Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4368. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 19-Jan-2015 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\app1.chk Default route: MaxDisk=10GB ------------------------------------------------------------- # opt freq hf/3-21g geom=connectivity integral=grid=ultrafine ------------------------------------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---- App1 ---- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.93804 -0.41523 0.00457 H 2.43492 -1.34226 -0.19197 C 2.56603 0.75791 -0.25219 H 2.06914 1.68494 -0.05565 H 3.55875 0.75715 -0.65146 C 0.50927 -0.41412 0.57922 H 0.36708 -1.28584 1.18319 H 0.36608 0.46145 1.17736 C -0.50877 -0.41856 -0.57628 H -0.36658 0.45316 -1.18025 H -0.36558 -1.29413 -1.17442 C -1.93754 -0.41745 -0.00163 H -2.43337 -1.34371 0.2011 C -2.56686 0.75666 0.24729 H -2.07103 1.68292 0.04456 H -3.55958 0.75743 0.64656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.3552 estimate D2E/DX2 ! ! R3 R(1,6) 1.54 estimate D2E/DX2 ! ! R4 R(3,4) 1.07 estimate D2E/DX2 ! ! R5 R(3,5) 1.07 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! R8 R(6,9) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.54 estimate D2E/DX2 ! ! R12 R(12,13) 1.07 estimate D2E/DX2 ! ! R13 R(12,14) 1.3552 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,6) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,6) 120.0 estimate D2E/DX2 ! ! A4 A(1,3,4) 120.0 estimate D2E/DX2 ! ! A5 A(1,3,5) 120.0 estimate D2E/DX2 ! ! A6 A(4,3,5) 120.0 estimate D2E/DX2 ! ! A7 A(1,6,7) 109.4712 estimate D2E/DX2 ! ! A8 A(1,6,8) 109.4712 estimate D2E/DX2 ! ! A9 A(1,6,9) 109.4712 estimate D2E/DX2 ! ! A10 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.4712 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.4712 estimate D2E/DX2 ! ! A15 A(6,9,12) 109.4712 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A19 A(9,12,13) 120.0 estimate D2E/DX2 ! ! A20 A(9,12,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A22 A(12,14,15) 120.0 estimate D2E/DX2 ! ! A23 A(12,14,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,3,4) -179.9999 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 0.0 estimate D2E/DX2 ! ! D3 D(6,1,3,4) 0.0001 estimate D2E/DX2 ! ! D4 D(6,1,3,5) 180.0 estimate D2E/DX2 ! ! D5 D(2,1,6,7) 30.0 estimate D2E/DX2 ! ! D6 D(2,1,6,8) 150.0 estimate D2E/DX2 ! ! D7 D(2,1,6,9) -90.0 estimate D2E/DX2 ! ! D8 D(3,1,6,7) -150.0 estimate D2E/DX2 ! ! D9 D(3,1,6,8) -30.0 estimate D2E/DX2 ! ! D10 D(3,1,6,9) 90.0 estimate D2E/DX2 ! ! D11 D(1,6,9,10) -60.0 estimate D2E/DX2 ! ! D12 D(1,6,9,11) 60.0 estimate D2E/DX2 ! ! D13 D(1,6,9,12) 180.0 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 180.0 estimate D2E/DX2 ! ! D15 D(7,6,9,11) -60.0 estimate D2E/DX2 ! ! D16 D(7,6,9,12) 60.0 estimate D2E/DX2 ! ! D17 D(8,6,9,10) 60.0 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 180.0 estimate D2E/DX2 ! ! D19 D(8,6,9,12) -60.0 estimate D2E/DX2 ! ! D20 D(6,9,12,13) -90.0 estimate D2E/DX2 ! ! D21 D(6,9,12,14) 90.0 estimate D2E/DX2 ! ! D22 D(10,9,12,13) 150.0 estimate D2E/DX2 ! ! D23 D(10,9,12,14) -30.0 estimate D2E/DX2 ! ! D24 D(11,9,12,13) 30.0 estimate D2E/DX2 ! ! D25 D(11,9,12,14) -150.0 estimate D2E/DX2 ! ! D26 D(9,12,14,15) -0.0002 estimate D2E/DX2 ! ! D27 D(9,12,14,16) -180.0 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 179.9998 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 0.0 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 1.938038 -0.415229 0.004572 2 1 0 2.434923 -1.342256 -0.191966 3 6 0 2.566029 0.757914 -0.252193 4 1 0 2.069145 1.684941 -0.055653 5 1 0 3.558745 0.757145 -0.651460 6 6 0 0.509270 -0.414122 0.579219 7 1 0 0.367078 -1.285842 1.183194 8 1 0 0.366084 0.461451 1.177358 9 6 0 -0.508769 -0.418561 -0.576280 10 1 0 -0.366578 0.453159 -1.180255 11 1 0 -0.365584 -1.294134 -1.174418 12 6 0 -1.937538 -0.417454 -0.001633 13 1 0 -2.433369 -1.343711 0.201097 14 6 0 -2.566863 0.756664 0.247292 15 1 0 -2.071031 1.682921 0.044565 16 1 0 -3.559579 0.757433 0.646560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 C 1.355200 2.105120 0.000000 4 H 2.105120 3.052261 1.070000 0.000000 5 H 2.105120 2.425200 1.070000 1.853294 0.000000 6 C 1.540000 2.272510 2.509019 2.691159 3.490808 7 H 2.148263 2.483995 3.327561 3.641061 4.210284 8 H 2.148263 3.067328 2.640315 2.432624 3.691218 9 C 2.514809 3.109057 3.308098 3.367701 4.234691 10 H 2.732978 3.471114 3.091012 2.952077 3.972429 11 H 2.732978 2.968226 3.695370 4.006798 4.458878 12 C 3.875582 4.473243 4.661157 4.525095 5.657834 13 H 4.473243 4.884134 5.442084 5.432429 6.406706 14 C 4.661157 5.442084 5.157138 4.737726 6.191190 15 H 4.525094 5.432428 4.737724 4.141390 5.747686 16 H 5.657834 6.406706 6.191190 5.747687 7.235703 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 C 1.540000 2.148263 2.148263 0.000000 10 H 2.148263 3.024610 2.468846 1.070000 0.000000 11 H 2.148263 2.468846 3.024610 1.070000 1.747303 12 C 2.514809 2.732978 2.732978 1.540000 2.148263 13 H 3.109057 2.968226 3.471114 2.272510 3.067328 14 C 3.308098 3.695370 3.091012 2.509019 2.640315 15 H 3.367700 4.006796 2.952075 2.691159 2.432625 16 H 4.234691 4.458877 3.972428 3.490808 3.691219 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 H 2.483995 1.070000 0.000000 14 C 3.327561 1.355200 2.105120 0.000000 15 H 3.641062 2.105120 3.052261 1.070000 0.000000 16 H 4.210284 2.105120 2.425200 1.070000 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.935207 -0.408222 0.100026 2 1 0 2.440929 -1.334869 -0.074531 3 6 0 2.575726 0.765416 -0.121059 4 1 0 2.070004 1.692063 0.053499 5 1 0 3.587170 0.765416 -0.470173 6 6 0 0.479484 -0.408221 0.602490 7 1 0 0.306911 -1.281872 1.195662 8 1 0 0.306911 0.465430 1.195661 9 6 0 -0.479485 -0.408222 -0.602490 10 1 0 -0.306911 0.465429 -1.195662 11 1 0 -0.306911 -1.281874 -1.195661 12 6 0 -1.935208 -0.408222 -0.100026 13 1 0 -2.440930 -1.334869 0.074532 14 6 0 -2.575726 0.765416 0.121058 15 1 0 -2.070003 1.692063 -0.053498 16 1 0 -3.587169 0.765416 0.470174 --------------------------------------------------------------------- Rotational constants (GHZ): 9.7446142 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 214.4362349733 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.73D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722921. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.682884861 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 5.308190 0.399335 0.526405 -0.054391 -0.050294 0.272101 2 H 0.399335 0.445118 -0.039494 0.001986 -0.001327 -0.030577 3 C 0.526405 -0.039494 5.223073 0.400249 0.394232 -0.089702 4 H -0.054391 0.001986 0.400249 0.464464 -0.018955 -0.001864 5 H -0.050294 -0.001327 0.394232 -0.018955 0.462834 0.002488 6 C 0.272101 -0.030577 -0.089702 -0.001864 0.002488 5.465607 7 H -0.042695 -0.001220 0.002638 0.000056 -0.000053 0.386533 8 H -0.043478 0.001545 -0.000172 0.001525 0.000048 0.391887 9 C -0.089798 0.001050 -0.000082 0.000286 -0.000052 0.228290 10 H -0.000672 0.000086 0.002427 0.000377 -0.000018 -0.045111 11 H 0.000140 0.000375 0.000384 0.000007 -0.000002 -0.046543 12 C 0.005610 -0.000047 -0.000032 -0.000012 0.000001 -0.089798 13 H -0.000047 0.000001 0.000000 0.000000 0.000000 0.001050 14 C -0.000032 0.000000 -0.000003 0.000000 0.000000 -0.000082 15 H -0.000012 0.000000 0.000000 0.000011 0.000000 0.000286 16 H 0.000001 0.000000 0.000000 0.000000 0.000000 -0.000052 7 8 9 10 11 12 1 C -0.042695 -0.043478 -0.089798 -0.000672 0.000140 0.005610 2 H -0.001220 0.001545 0.001050 0.000086 0.000375 -0.000047 3 C 0.002638 -0.000172 -0.000082 0.002427 0.000384 -0.000032 4 H 0.000056 0.001525 0.000286 0.000377 0.000007 -0.000012 5 H -0.000053 0.000048 -0.000052 -0.000018 -0.000002 0.000001 6 C 0.386533 0.391887 0.228290 -0.045111 -0.046543 -0.089798 7 H 0.498327 -0.021040 -0.046543 0.003062 -0.000972 0.000140 8 H -0.021040 0.477211 -0.045111 -0.000947 0.003062 -0.000672 9 C -0.046543 -0.045111 5.465607 0.391887 0.386533 0.272101 10 H 0.003062 -0.000947 0.391887 0.477211 -0.021040 -0.043478 11 H -0.000972 0.003062 0.386533 -0.021040 0.498327 -0.042695 12 C 0.000140 -0.000672 0.272101 -0.043478 -0.042695 5.308190 13 H 0.000375 0.000086 -0.030577 0.001545 -0.001220 0.399335 14 C 0.000384 0.002427 -0.089702 -0.000172 0.002638 0.526405 15 H 0.000007 0.000377 -0.001864 0.001525 0.000056 -0.054391 16 H -0.000002 -0.000018 0.002488 0.000048 -0.000053 -0.050294 13 14 15 16 1 C -0.000047 -0.000032 -0.000012 0.000001 2 H 0.000001 0.000000 0.000000 0.000000 3 C 0.000000 -0.000003 0.000000 0.000000 4 H 0.000000 0.000000 0.000011 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.001050 -0.000082 0.000286 -0.000052 7 H 0.000375 0.000384 0.000007 -0.000002 8 H 0.000086 0.002427 0.000377 -0.000018 9 C -0.030577 -0.089702 -0.001864 0.002488 10 H 0.001545 -0.000172 0.001525 0.000048 11 H -0.001220 0.002638 0.000056 -0.000053 12 C 0.399335 0.526405 -0.054391 -0.050294 13 H 0.445118 -0.039494 0.001986 -0.001327 14 C -0.039494 5.223073 0.400249 0.394232 15 H 0.001986 0.400249 0.464464 -0.018955 16 H -0.001327 0.394232 -0.018955 0.462834 Mulliken charges: 1 1 C -0.230364 2 H 0.223168 3 C -0.419924 4 H 0.206262 5 H 0.211098 6 C -0.444512 7 H 0.221002 8 H 0.233269 9 C -0.444512 10 H 0.233269 11 H 0.221002 12 C -0.230364 13 H 0.223168 14 C -0.419923 15 H 0.206262 16 H 0.211098 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.007196 3 C -0.002563 6 C 0.009759 9 C 0.009759 12 C -0.007196 14 C -0.002563 Electronic spatial extent (au): = 836.7638 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.3465 Z= 0.0000 Tot= 0.3465 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.0464 YY= -35.8416 ZZ= -42.1536 XY= 0.0000 XZ= -1.9023 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0325 YY= 3.1723 ZZ= -3.1398 XY= 0.0000 XZ= -1.9023 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.1214 ZZZ= 0.0000 XYY= 0.0000 XXY= -2.1444 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.9891 YYZ= 0.0000 XYZ= -0.3484 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -869.2846 YYYY= -145.8787 ZZZZ= -96.6063 XXXY= 0.0000 XXXZ= -37.9301 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= 2.144362349733D+02 E-N=-9.669756344417D+02 KE= 2.311256365570D+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 0.008830960 0.052833086 0.002743307 2 1 -0.001718381 -0.004039789 -0.000554212 3 6 -0.019148337 -0.050646408 0.007592329 4 1 0.003076398 0.004426925 0.000043587 5 1 0.001478425 0.005448245 -0.001815175 6 6 0.023405696 -0.007179967 -0.019782906 7 1 -0.003014688 -0.006686218 0.007879677 8 1 -0.001796412 0.005855966 0.005546651 9 6 -0.023397568 -0.007074242 0.019830542 10 1 0.001789770 0.005820812 -0.005585652 11 1 0.003022320 -0.006735280 -0.007834848 12 6 -0.008891073 0.052803509 -0.003096240 13 1 0.001722940 -0.004034043 0.000581107 14 6 0.019206128 -0.050674191 -0.007253451 15 1 -0.003081514 0.004423034 -0.000073359 16 1 -0.001484667 0.005458561 0.001778642 ------------------------------------------------------------------- Cartesian Forces: Max 0.052833086 RMS 0.017229972 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043159451 RMS 0.008740242 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01215 0.01215 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-1.33308138D-02 EMin= 2.36824032D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06995717 RMS(Int)= 0.00213704 Iteration 2 RMS(Cart)= 0.00278571 RMS(Int)= 0.00013190 Iteration 3 RMS(Cart)= 0.00000349 RMS(Int)= 0.00013187 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013187 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00280 0.00000 0.00727 0.00727 2.02928 R2 2.56096 -0.04316 0.00000 -0.07810 -0.07810 2.48286 R3 2.91018 -0.00994 0.00000 -0.03328 -0.03328 2.87690 R4 2.02201 0.00241 0.00000 0.00626 0.00626 2.02827 R5 2.02201 0.00205 0.00000 0.00530 0.00530 2.02731 R6 2.02201 0.01030 0.00000 0.02670 0.02670 2.04870 R7 2.02201 0.00813 0.00000 0.02109 0.02109 2.04310 R8 2.91018 0.00859 0.00000 0.02877 0.02877 2.93894 R9 2.02201 0.00813 0.00000 0.02109 0.02109 2.04310 R10 2.02201 0.01030 0.00000 0.02670 0.02670 2.04870 R11 2.91018 -0.00994 0.00000 -0.03328 -0.03328 2.87690 R12 2.02201 0.00280 0.00000 0.00727 0.00727 2.02928 R13 2.56096 -0.04316 0.00000 -0.07810 -0.07810 2.48286 R14 2.02201 0.00241 0.00000 0.00626 0.00626 2.02827 R15 2.02201 0.00205 0.00000 0.00530 0.00530 2.02731 A1 2.09440 -0.00311 0.00000 -0.00852 -0.00870 2.08570 A2 2.09440 -0.00962 0.00000 -0.04606 -0.04622 2.04818 A3 2.09440 0.01274 0.00000 0.05458 0.05442 2.14881 A4 2.09440 0.00262 0.00000 0.01509 0.01509 2.10949 A5 2.09440 0.00421 0.00000 0.02426 0.02426 2.11866 A6 2.09440 -0.00682 0.00000 -0.03936 -0.03936 2.05504 A7 1.91063 -0.00068 0.00000 0.00570 0.00568 1.91632 A8 1.91063 -0.00169 0.00000 -0.00243 -0.00251 1.90812 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 -0.00228 0.00000 -0.01076 -0.01103 1.89960 A12 1.91063 -0.00127 0.00000 -0.00407 -0.00426 1.90638 A13 1.91063 -0.00127 0.00000 -0.00407 -0.00426 1.90638 A14 1.91063 -0.00228 0.00000 -0.01076 -0.01103 1.89960 A15 1.91063 0.00632 0.00000 0.03321 0.03306 1.94370 A16 1.91063 -0.00040 0.00000 -0.02164 -0.02176 1.88887 A17 1.91063 -0.00169 0.00000 -0.00243 -0.00251 1.90812 A18 1.91063 -0.00068 0.00000 0.00570 0.00568 1.91632 A19 2.09440 -0.00962 0.00000 -0.04606 -0.04622 2.04818 A20 2.09440 0.01274 0.00000 0.05458 0.05442 2.14881 A21 2.09440 -0.00311 0.00000 -0.00852 -0.00870 2.08570 A22 2.09440 0.00262 0.00000 0.01509 0.01509 2.10949 A23 2.09440 0.00421 0.00000 0.02426 0.02426 2.11866 A24 2.09440 -0.00682 0.00000 -0.03936 -0.03936 2.05504 D1 -3.14159 0.00061 0.00000 0.00898 0.00877 -3.13282 D2 0.00000 0.00054 0.00000 0.00704 0.00683 0.00683 D3 0.00000 0.00149 0.00000 0.04350 0.04371 0.04371 D4 3.14159 0.00142 0.00000 0.04157 0.04177 -3.09982 D5 0.52360 0.00193 0.00000 0.06883 0.06880 0.59240 D6 2.61799 -0.00001 0.00000 0.04432 0.04413 2.66212 D7 -1.57080 0.00127 0.00000 0.05818 0.05798 -1.51282 D8 -2.61799 0.00105 0.00000 0.03431 0.03456 -2.58343 D9 -0.52360 -0.00089 0.00000 0.00980 0.00989 -0.51371 D10 1.57080 0.00039 0.00000 0.02366 0.02374 1.59454 D11 -1.04720 0.00132 0.00000 0.01123 0.01116 -1.03604 D12 1.04720 -0.00135 0.00000 -0.02436 -0.02433 1.02287 D13 3.14159 0.00029 0.00000 -0.00363 -0.00371 3.13788 D14 3.14159 -0.00032 0.00000 -0.00949 -0.00945 3.13214 D15 -1.04720 -0.00299 0.00000 -0.04508 -0.04494 -1.09214 D16 1.04720 -0.00135 0.00000 -0.02436 -0.02433 1.02287 D17 1.04720 0.00234 0.00000 0.02610 0.02604 1.07323 D18 3.14159 -0.00032 0.00000 -0.00949 -0.00945 3.13214 D19 -1.04720 0.00132 0.00000 0.01123 0.01116 -1.03604 D20 -1.57080 0.00127 0.00000 0.05818 0.05798 -1.51282 D21 1.57080 0.00039 0.00000 0.02366 0.02374 1.59454 D22 2.61799 -0.00001 0.00000 0.04432 0.04413 2.66212 D23 -0.52360 -0.00089 0.00000 0.00980 0.00989 -0.51371 D24 0.52360 0.00193 0.00000 0.06883 0.06880 0.59240 D25 -2.61799 0.00105 0.00000 0.03431 0.03456 -2.58343 D26 0.00000 0.00149 0.00000 0.04350 0.04371 0.04371 D27 -3.14159 0.00142 0.00000 0.04156 0.04177 -3.09982 D28 3.14159 0.00061 0.00000 0.00898 0.00877 -3.13282 D29 0.00000 0.00054 0.00000 0.00704 0.00683 0.00683 Item Value Threshold Converged? Maximum Force 0.043159 0.000450 NO RMS Force 0.008740 0.000300 NO Maximum Displacement 0.267249 0.001800 NO RMS Displacement 0.069047 0.001200 NO Predicted change in Energy=-7.146765D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.945705 -0.385455 0.008698 2 1 0 2.383194 -1.339055 -0.220209 3 6 0 2.623472 0.713014 -0.236778 4 1 0 2.210567 1.677235 -0.009207 5 1 0 3.605207 0.679261 -0.668021 6 6 0 0.530591 -0.381752 0.570039 7 1 0 0.380168 -1.256597 1.192415 8 1 0 0.391258 0.497588 1.183436 9 6 0 -0.530127 -0.386154 -0.567315 10 1 0 -0.391792 0.489227 -1.186572 11 1 0 -0.378707 -1.264965 -1.183834 12 6 0 -1.945239 -0.387716 -0.005957 13 1 0 -2.381644 -1.340262 0.229317 14 6 0 -2.624255 0.711597 0.232179 15 1 0 -2.212446 1.674745 -0.001830 16 1 0 -3.605953 0.679609 0.663640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073847 0.000000 3 C 1.313872 2.066155 0.000000 4 H 2.079702 3.028585 1.073314 0.000000 5 H 2.084590 2.401552 1.072806 1.837120 0.000000 6 C 1.522388 2.230036 2.495920 2.719793 3.480202 7 H 2.147320 2.452431 3.309739 3.660823 4.196385 8 H 2.139177 3.051440 2.654467 2.474641 3.713538 9 C 2.541956 3.084793 3.355982 3.475696 4.271562 10 H 2.767243 3.460783 3.169229 3.093513 4.034974 11 H 2.756550 2.926117 3.717849 4.091532 4.462920 12 C 3.890972 4.436923 4.705104 4.640555 5.690713 13 H 4.436923 4.785996 5.429952 5.500053 6.381699 14 C 4.705104 5.429952 5.268640 4.936216 6.294252 15 H 4.640555 5.500053 4.936216 4.423019 5.939687 16 H 5.690714 6.381699 6.294253 5.939688 7.333087 6 7 8 9 10 6 C 0.000000 7 H 1.084128 0.000000 8 H 1.081160 1.754243 0.000000 9 C 1.555223 2.164015 2.166813 0.000000 10 H 2.166813 3.050148 2.496032 1.081160 0.000000 11 H 2.164015 2.494499 3.050148 1.084128 1.754243 12 C 2.541956 2.756550 2.767243 1.522388 2.139177 13 H 3.084793 2.926118 3.460783 2.230036 3.051440 14 C 3.355982 3.717849 3.169229 2.495920 2.654467 15 H 3.475696 4.091532 3.093514 2.719793 2.474641 16 H 4.271563 4.462921 4.034975 3.480202 3.713538 11 12 13 14 15 11 H 0.000000 12 C 2.147320 0.000000 13 H 2.452431 1.073847 0.000000 14 C 3.309739 1.313872 2.066155 0.000000 15 H 3.660823 2.079702 3.028585 1.073314 0.000000 16 H 4.196385 2.084590 2.401552 1.072806 1.837120 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.943133 -0.382196 0.095666 2 1 0 2.390168 -1.335275 -0.116345 3 6 0 2.631805 0.716701 -0.115085 4 1 0 2.209392 1.680391 0.096742 5 1 0 3.632096 0.683830 -0.501415 6 6 0 0.503989 -0.379564 0.592178 7 1 0 0.325094 -1.256397 1.204136 8 1 0 0.337311 0.497801 1.201568 9 6 0 -0.503989 -0.379563 -0.592178 10 1 0 -0.337311 0.497802 -1.201567 11 1 0 -0.325094 -1.256397 -1.204137 12 6 0 -1.943133 -0.382196 -0.095666 13 1 0 -2.390168 -1.335275 0.116344 14 6 0 -2.631805 0.716701 0.115085 15 1 0 -2.209393 1.680391 -0.096742 16 1 0 -3.632097 0.683830 0.501414 --------------------------------------------------------------------- Rotational constants (GHZ): 10.4157665 1.5470398 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 214.6952564708 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: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\app1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 -0.001115 0.000000 Ang= -0.13 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722775. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. DSYEVD-2 returned Info= 112 IAlg= 4 N= 74 NDim= 74 NE2= 3574888 trying DSYEV. 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 -0.006817957 -0.000222917 0.001179587 2 1 -0.001449861 -0.002197612 -0.000692477 3 6 0.001308246 -0.000699359 0.000251801 4 1 0.001929680 0.002294553 -0.000799809 5 1 0.000487710 0.002371444 0.000321642 6 6 0.005852682 -0.002840350 -0.003156624 7 1 -0.000566035 0.000536364 0.001362782 8 1 -0.002084969 0.000754257 0.000676999 9 6 -0.005849454 -0.002825858 0.003175580 10 1 0.002084113 0.000752094 -0.000682032 11 1 0.000565427 0.000527890 -0.001366338 12 6 0.006818211 -0.000223039 -0.001178121 13 1 0.001452367 -0.002191286 0.000707157 14 6 -0.001307514 -0.000702519 -0.000247261 15 1 -0.001932267 0.002297647 0.000784523 16 1 -0.000490378 0.002368691 -0.000337411 ------------------------------------------------------------------- Cartesian Forces: Max 0.006818211 RMS 0.002356903 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=-2.12135823D-03 EMin= 2.34239443D-03 Quartic linear search produced a step of 0.06585. Iteration 1 RMS(Cart)= 0.11769533 RMS(Int)= 0.00641557 Iteration 2 RMS(Cart)= 0.01013196 RMS(Int)= 0.00004268 Iteration 3 RMS(Cart)= 0.00005035 RMS(Int)= 0.00003479 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003479 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02928 0.00151 0.00048 0.00444 0.00492 2.03419 R2 2.48286 0.00528 -0.00514 0.00809 0.00295 2.48580 R3 2.87690 -0.00432 -0.00219 -0.01668 -0.01887 2.85802 R4 2.02827 0.00115 0.00041 0.00340 0.00381 2.03208 R5 2.02731 0.00024 0.00035 0.00082 0.00117 2.02848 R6 2.04870 0.00043 0.00176 0.00191 0.00367 2.05238 R7 2.04310 0.00127 0.00139 0.00412 0.00551 2.04861 R8 2.93894 -0.00154 0.00189 -0.00492 -0.00303 2.93592 R9 2.04310 0.00127 0.00139 0.00412 0.00551 2.04861 R10 2.04870 0.00043 0.00176 0.00191 0.00367 2.05238 R11 2.87690 -0.00432 -0.00219 -0.01668 -0.01887 2.85802 R12 2.02928 0.00151 0.00048 0.00444 0.00492 2.03419 R13 2.48286 0.00528 -0.00514 0.00809 0.00295 2.48580 R14 2.02827 0.00115 0.00041 0.00340 0.00381 2.03208 R15 2.02731 0.00024 0.00035 0.00082 0.00117 2.02848 A1 2.08570 0.00038 -0.00057 0.00531 0.00470 2.09039 A2 2.04818 -0.00368 -0.00304 -0.02190 -0.02499 2.02319 A3 2.14881 0.00331 0.00358 0.01707 0.02061 2.16943 A4 2.10949 0.00228 0.00099 0.01509 0.01607 2.12556 A5 2.11866 0.00129 0.00160 0.00890 0.01048 2.12914 A6 2.05504 -0.00357 -0.00259 -0.02400 -0.02661 2.02843 A7 1.91632 0.00059 0.00037 0.00370 0.00406 1.92038 A8 1.90812 0.00183 -0.00017 0.01882 0.01865 1.92677 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 1.89960 0.00030 -0.00073 -0.00359 -0.00435 1.89525 A12 1.90638 -0.00049 -0.00028 -0.00542 -0.00574 1.90063 A13 1.90638 -0.00049 -0.00028 -0.00542 -0.00574 1.90063 A14 1.89960 0.00030 -0.00073 -0.00359 -0.00435 1.89525 A15 1.94370 -0.00152 0.00218 -0.00494 -0.00277 1.94093 A16 1.88887 -0.00070 -0.00143 -0.00888 -0.01041 1.87846 A17 1.90812 0.00183 -0.00017 0.01882 0.01865 1.92677 A18 1.91632 0.00059 0.00037 0.00370 0.00406 1.92038 A19 2.04818 -0.00368 -0.00304 -0.02190 -0.02499 2.02319 A20 2.14881 0.00331 0.00358 0.01707 0.02061 2.16943 A21 2.08570 0.00038 -0.00057 0.00531 0.00470 2.09039 A22 2.10949 0.00228 0.00099 0.01509 0.01607 2.12556 A23 2.11866 0.00129 0.00160 0.00890 0.01048 2.12914 A24 2.05504 -0.00357 -0.00259 -0.02400 -0.02661 2.02843 D1 -3.13282 0.00002 0.00058 0.00555 0.00618 -3.12664 D2 0.00683 -0.00026 0.00045 -0.00466 -0.00415 0.00268 D3 0.04371 -0.00012 0.00288 -0.01078 -0.00795 0.03576 D4 -3.09982 -0.00041 0.00275 -0.02098 -0.01829 -3.11811 D5 0.59240 0.00028 0.00453 0.13126 0.13581 0.72821 D6 2.66212 0.00088 0.00291 0.13395 0.13690 2.79902 D7 -1.51282 0.00051 0.00382 0.13651 0.14037 -1.37245 D8 -2.58343 0.00050 0.00228 0.14775 0.14997 -2.43346 D9 -0.51371 0.00110 0.00065 0.15044 0.15106 -0.36265 D10 1.59454 0.00072 0.00156 0.15300 0.15453 1.74906 D11 -1.03604 0.00018 0.00073 -0.02183 -0.02111 -1.05715 D12 1.02287 -0.00077 -0.00160 -0.03768 -0.03926 0.98361 D13 3.13788 -0.00081 -0.00024 -0.03859 -0.03882 3.09906 D14 3.13214 0.00022 -0.00062 -0.02092 -0.02155 3.11059 D15 -1.09214 -0.00073 -0.00296 -0.03677 -0.03969 -1.13183 D16 1.02287 -0.00077 -0.00160 -0.03768 -0.03926 0.98361 D17 1.07323 0.00117 0.00171 -0.00507 -0.00340 1.06983 D18 3.13214 0.00022 -0.00062 -0.02092 -0.02155 3.11059 D19 -1.03604 0.00018 0.00073 -0.02183 -0.02111 -1.05715 D20 -1.51282 0.00051 0.00382 0.13651 0.14037 -1.37245 D21 1.59454 0.00072 0.00156 0.15299 0.15453 1.74906 D22 2.66212 0.00088 0.00291 0.13395 0.13690 2.79902 D23 -0.51371 0.00110 0.00065 0.15044 0.15106 -0.36265 D24 0.59240 0.00028 0.00453 0.13126 0.13581 0.72821 D25 -2.58343 0.00050 0.00228 0.14775 0.14997 -2.43346 D26 0.04371 -0.00012 0.00288 -0.01078 -0.00795 0.03576 D27 -3.09982 -0.00041 0.00275 -0.02098 -0.01829 -3.11811 D28 -3.13282 0.00002 0.00058 0.00555 0.00618 -3.12664 D29 0.00683 -0.00026 0.00045 -0.00465 -0.00415 0.00268 Item Value Threshold Converged? Maximum Force 0.005281 0.000450 NO RMS Force 0.001795 0.000300 NO Maximum Displacement 0.362977 0.001800 NO RMS Displacement 0.120329 0.001200 NO Predicted change in Energy=-1.433709D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.933405 -0.378166 -0.050589 2 1 0 2.274753 -1.338892 -0.395883 3 6 0 2.705405 0.677828 -0.189351 4 1 0 2.402646 1.650128 0.156055 5 1 0 3.676388 0.616776 -0.642901 6 6 0 0.547019 -0.346951 0.552997 7 1 0 0.399189 -1.213829 1.190349 8 1 0 0.422311 0.537405 1.167475 9 6 0 -0.546596 -0.351259 -0.550507 10 1 0 -0.422890 0.529114 -1.170879 11 1 0 -0.397777 -1.222207 -1.182054 12 6 0 -1.932947 -0.380017 0.053279 13 1 0 -2.273204 -1.338803 0.404986 14 6 0 -2.706147 0.676001 0.184987 15 1 0 -2.404493 1.646316 -0.166906 16 1 0 -3.677062 0.616876 0.638940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076449 0.000000 3 C 1.315431 2.072504 0.000000 4 H 2.092096 3.042241 1.075331 0.000000 5 H 2.092542 2.418725 1.073426 1.824436 0.000000 6 C 1.512401 2.206668 2.501975 2.754857 3.485956 7 H 2.142914 2.459577 3.286422 3.644977 4.177554 8 H 2.146009 3.065310 2.659551 2.486534 3.724618 9 C 2.530029 2.993215 3.430009 3.633566 4.333500 10 H 2.762306 3.371549 3.282033 3.316788 4.134069 11 H 2.725258 2.788207 3.771648 4.228855 4.502373 12 C 3.867748 4.338886 4.763634 4.788467 5.739591 13 H 4.338886 4.617933 5.404311 5.555110 6.349803 14 C 4.763634 5.404311 5.424484 5.200916 6.436277 15 H 4.788467 5.555109 5.200916 4.817977 6.185761 16 H 5.739591 6.349803 6.436277 6.185760 7.464338 6 7 8 9 10 6 C 0.000000 7 H 1.086071 0.000000 8 H 1.084076 1.751537 0.000000 9 C 1.553620 2.160814 2.163323 0.000000 10 H 2.163323 3.047797 2.486430 1.084076 0.000000 11 H 2.160814 2.502703 3.047797 1.086071 1.751537 12 C 2.530029 2.725258 2.762306 1.512401 2.146009 13 H 2.993215 2.788207 3.371549 2.206668 3.065310 14 C 3.430008 3.771647 3.282033 2.501975 2.659551 15 H 3.633566 4.228854 3.316787 2.754857 2.486534 16 H 4.333499 4.502372 4.134068 3.485956 3.724618 11 12 13 14 15 11 H 0.000000 12 C 2.142914 0.000000 13 H 2.459577 1.076448 0.000000 14 C 3.286422 1.315431 2.072504 0.000000 15 H 3.644977 2.092096 3.042241 1.075331 0.000000 16 H 4.177554 2.092542 2.418725 1.073426 1.824436 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.933632 -0.376213 0.030560 2 1 0 2.288987 -1.335974 -0.303090 3 6 0 2.711297 0.679799 -0.071603 4 1 0 2.394496 1.651112 0.263843 5 1 0 3.700714 0.619710 -0.483535 6 6 0 0.522780 -0.346226 0.574574 7 1 0 0.347532 -1.215144 1.202124 8 1 0 0.372354 0.536144 1.186143 9 6 0 -0.522780 -0.346227 -0.574574 10 1 0 -0.372354 0.536143 -1.186144 11 1 0 -0.347533 -1.215145 -1.202124 12 6 0 -1.933633 -0.376213 -0.030560 13 1 0 -2.288987 -1.335974 0.303091 14 6 0 -2.711297 0.679799 0.071603 15 1 0 -2.394496 1.651112 -0.263843 16 1 0 -3.700713 0.619710 0.483535 --------------------------------------------------------------------- Rotational constants (GHZ): 11.1352149 1.4970620 1.4285807 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.1378503762 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: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\app1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 -0.001110 0.000000 Ang= 0.13 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722663. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691741027 A.U. after 12 cycles NFock= 12 Conv=0.38D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001406867 -0.000963292 0.001452550 2 1 -0.000483707 0.000183199 -0.001141587 3 6 0.001151143 0.001012736 0.000862129 4 1 -0.000076467 -0.000282694 -0.000296269 5 1 -0.000119468 -0.000096249 -0.000211812 6 6 0.000570711 -0.000173821 0.000363968 7 1 0.000659119 0.000413614 0.000315640 8 1 -0.000142691 -0.000091557 -0.000790861 9 6 -0.000570541 -0.000176910 -0.000362836 10 1 0.000142794 -0.000086110 0.000791452 11 1 -0.000659577 0.000410749 -0.000318396 12 6 0.001407994 -0.000971358 -0.001446024 13 1 0.000483480 0.000191363 0.001140303 14 6 -0.001152241 0.001005670 -0.000868751 15 1 0.000076767 -0.000280631 0.000298101 16 1 0.000119551 -0.000094708 0.000212393 ------------------------------------------------------------------- Cartesian Forces: Max 0.001452550 RMS 0.000700337 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001119812 RMS 0.000402979 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=-9.50172397D-04 EMin= 1.63812973D-03 Quartic linear search produced a step of 0.63492. Iteration 1 RMS(Cart)= 0.14930261 RMS(Int)= 0.01547022 Iteration 2 RMS(Cart)= 0.02293633 RMS(Int)= 0.00028274 Iteration 3 RMS(Cart)= 0.00038416 RMS(Int)= 0.00004325 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00004324 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03419 0.00005 0.00312 -0.00150 0.00162 2.03582 R2 2.48580 0.00103 0.00187 0.00015 0.00202 2.48783 R3 2.85802 -0.00112 -0.01198 0.00063 -0.01135 2.84667 R4 2.03208 -0.00033 0.00242 -0.00260 -0.00018 2.03190 R5 2.02848 -0.00001 0.00074 -0.00038 0.00036 2.02884 R6 2.05238 -0.00023 0.00233 -0.00177 0.00056 2.05293 R7 2.04861 -0.00051 0.00350 -0.00365 -0.00015 2.04846 R8 2.93592 0.00050 -0.00192 0.00428 0.00235 2.93827 R9 2.04861 -0.00051 0.00350 -0.00365 -0.00015 2.04846 R10 2.05238 -0.00023 0.00233 -0.00177 0.00056 2.05293 R11 2.85802 -0.00112 -0.01198 0.00063 -0.01135 2.84667 R12 2.03419 0.00005 0.00312 -0.00150 0.00162 2.03582 R13 2.48580 0.00103 0.00187 0.00015 0.00202 2.48783 R14 2.03208 -0.00033 0.00242 -0.00260 -0.00018 2.03190 R15 2.02848 -0.00001 0.00074 -0.00038 0.00036 2.02884 A1 2.09039 -0.00017 0.00298 -0.00328 -0.00043 2.08997 A2 2.02319 -0.00019 -0.01586 0.00706 -0.00893 2.01426 A3 2.16943 0.00036 0.01309 -0.00441 0.00855 2.17797 A4 2.12556 -0.00001 0.01020 -0.00583 0.00432 2.12987 A5 2.12914 -0.00013 0.00666 -0.00468 0.00192 2.13107 A6 2.02843 0.00015 -0.01690 0.01075 -0.00620 2.02223 A7 1.92038 -0.00036 0.00258 -0.00750 -0.00493 1.91545 A8 1.92677 0.00017 0.01184 -0.00544 0.00640 1.93317 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 1.89525 0.00038 -0.00276 0.00561 0.00283 1.89809 A12 1.90063 -0.00008 -0.00365 0.00212 -0.00155 1.89908 A13 1.90063 -0.00008 -0.00365 0.00212 -0.00155 1.89908 A14 1.89525 0.00038 -0.00276 0.00561 0.00283 1.89809 A15 1.94093 -0.00011 -0.00176 0.00052 -0.00123 1.93970 A16 1.87846 0.00002 -0.00661 0.00510 -0.00156 1.87691 A17 1.92677 0.00017 0.01184 -0.00544 0.00640 1.93317 A18 1.92038 -0.00036 0.00258 -0.00750 -0.00493 1.91545 A19 2.02319 -0.00019 -0.01586 0.00706 -0.00893 2.01426 A20 2.16943 0.00036 0.01309 -0.00441 0.00855 2.17797 A21 2.09039 -0.00017 0.00298 -0.00328 -0.00043 2.08997 A22 2.12556 -0.00001 0.01020 -0.00583 0.00432 2.12987 A23 2.12914 -0.00013 0.00666 -0.00468 0.00192 2.13107 A24 2.02843 0.00015 -0.01690 0.01075 -0.00620 2.02223 D1 -3.12664 -0.00036 0.00393 -0.02973 -0.02579 3.13076 D2 0.00268 0.00004 -0.00264 -0.00434 -0.00697 -0.00428 D3 0.03576 -0.00006 -0.00505 0.00838 0.00332 0.03908 D4 -3.11811 0.00034 -0.01161 0.03377 0.02215 -3.09596 D5 0.72821 0.00074 0.08623 0.14787 0.23410 0.96231 D6 2.79902 0.00064 0.08692 0.14612 0.23305 3.03207 D7 -1.37245 0.00058 0.08912 0.14547 0.23460 -1.13785 D8 -2.43346 0.00046 0.09522 0.11098 0.20619 -2.22726 D9 -0.36265 0.00036 0.09591 0.10924 0.20514 -0.15750 D10 1.74906 0.00029 0.09811 0.10859 0.20670 1.95576 D11 -1.05715 -0.00020 -0.01340 -0.00873 -0.02214 -1.07929 D12 0.98361 -0.00002 -0.02493 0.00163 -0.02328 0.96033 D13 3.09906 -0.00029 -0.02465 -0.00368 -0.02832 3.07073 D14 3.11059 0.00007 -0.01368 -0.00341 -0.01710 3.09350 D15 -1.13183 0.00025 -0.02520 0.00694 -0.01824 -1.15007 D16 0.98361 -0.00002 -0.02493 0.00163 -0.02328 0.96033 D17 1.06983 -0.00012 -0.00216 -0.01377 -0.01596 1.05387 D18 3.11059 0.00007 -0.01368 -0.00341 -0.01710 3.09350 D19 -1.05715 -0.00020 -0.01340 -0.00873 -0.02214 -1.07929 D20 -1.37245 0.00058 0.08912 0.14547 0.23460 -1.13785 D21 1.74906 0.00029 0.09811 0.10859 0.20670 1.95576 D22 2.79902 0.00064 0.08692 0.14612 0.23304 3.03207 D23 -0.36265 0.00036 0.09591 0.10924 0.20514 -0.15750 D24 0.72821 0.00074 0.08623 0.14787 0.23409 0.96231 D25 -2.43346 0.00046 0.09522 0.11098 0.20619 -2.22726 D26 0.03576 -0.00006 -0.00505 0.00838 0.00333 0.03908 D27 -3.11811 0.00034 -0.01161 0.03376 0.02214 -3.09596 D28 -3.12664 -0.00036 0.00393 -0.02972 -0.02579 3.13076 D29 0.00268 0.00004 -0.00263 -0.00434 -0.00697 -0.00428 Item Value Threshold Converged? Maximum Force 0.001120 0.000450 NO RMS Force 0.000403 0.000300 NO Maximum Displacement 0.502290 0.001800 NO RMS Displacement 0.164832 0.001200 NO Predicted change in Energy=-9.514949D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.924059 -0.359207 -0.119466 2 1 0 2.142405 -1.264147 -0.661684 3 6 0 2.800443 0.623137 -0.108243 4 1 0 2.616393 1.545693 0.412471 5 1 0 3.740176 0.555258 -0.622973 6 6 0 0.567241 -0.308028 0.532952 7 1 0 0.439733 -1.169192 1.182821 8 1 0 0.468655 0.580884 1.145459 9 6 0 -0.566861 -0.312225 -0.530721 10 1 0 -0.469283 0.572687 -1.149153 11 1 0 -0.438372 -1.177565 -1.174824 12 6 0 -1.923622 -0.360587 0.122029 13 1 0 -2.140942 -1.262133 0.670280 14 6 0 -2.801123 0.620662 0.104248 15 1 0 -2.618121 1.539928 -0.422619 16 1 0 -3.740781 0.555154 0.619422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077308 0.000000 3 C 1.316501 2.073922 0.000000 4 H 2.095454 3.045270 1.075233 0.000000 5 H 2.094766 2.421694 1.073617 1.820987 0.000000 6 C 1.506394 2.196010 2.503076 2.765832 3.485533 7 H 2.134303 2.512032 3.232993 3.563971 4.138544 8 H 2.145229 3.077555 2.647790 2.465950 3.718986 9 C 2.525078 2.874618 3.520245 3.804547 4.394497 10 H 2.767086 3.229938 3.431785 3.592605 4.242253 11 H 2.713774 2.632721 3.856170 4.389445 4.557134 12 C 3.855252 4.238302 4.830893 4.932545 5.785534 13 H 4.238302 4.485665 5.345805 5.530153 6.289909 14 C 4.830893 5.345804 5.605595 5.504558 6.581923 15 H 4.932546 5.530153 5.504559 5.300712 6.437208 16 H 5.785535 6.289909 6.581924 6.437209 7.583419 6 7 8 9 10 6 C 0.000000 7 H 1.086366 0.000000 8 H 1.083997 1.750714 0.000000 9 C 1.554865 2.164220 2.163220 0.000000 10 H 2.163220 3.049353 2.478919 1.083997 0.000000 11 H 2.164220 2.515875 3.049353 1.086366 1.750714 12 C 2.525078 2.713774 2.767086 1.506394 2.145229 13 H 2.874618 2.632721 3.229939 2.196010 3.077555 14 C 3.520245 3.856170 3.431785 2.503077 2.647790 15 H 3.804548 4.389446 3.592606 2.765832 2.465950 16 H 4.394497 4.557135 4.242254 3.485533 3.718986 11 12 13 14 15 11 H 0.000000 12 C 2.134303 0.000000 13 H 2.512032 1.077308 0.000000 14 C 3.232992 1.316501 2.073922 0.000000 15 H 3.563971 2.095454 3.045271 1.075233 0.000000 16 H 4.138543 2.094766 2.421694 1.073617 1.820987 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.926744 -0.357705 -0.058299 2 1 0 2.162143 -1.260953 -0.596187 3 6 0 2.802755 0.624097 -0.015367 4 1 0 2.602341 1.545013 0.502200 5 1 0 3.758654 0.557404 -0.499580 6 6 0 0.549507 -0.307935 0.549948 7 1 0 0.400597 -1.171192 1.192446 8 1 0 0.431520 0.578982 1.161917 9 6 0 -0.549507 -0.307934 -0.549948 10 1 0 -0.431520 0.578984 -1.161916 11 1 0 -0.400597 -1.171191 -1.192447 12 6 0 -1.926744 -0.357705 0.058299 13 1 0 -2.162143 -1.260954 0.596185 14 6 0 -2.802755 0.624097 0.015368 15 1 0 -2.602342 1.545013 -0.502199 16 1 0 -3.758655 0.557403 0.499579 --------------------------------------------------------------------- Rotational constants (GHZ): 12.1994516 1.4366218 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 213.5415069696 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: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\app1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000000 -0.003070 0.000000 Ang= -0.35 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722403. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692481299 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 0.000540916 0.001567771 -0.002217670 2 1 0.000435470 0.000065822 0.000517947 3 6 0.000358362 0.000716864 -0.000035886 4 1 -0.000640368 -0.000638553 0.000099738 5 1 0.000044867 -0.000996975 0.000418249 6 6 -0.001605269 -0.000359461 0.001086988 7 1 -0.000112873 -0.000337017 0.000087998 8 1 0.000606836 -0.000020231 -0.000427334 9 6 0.001605735 -0.000364848 -0.001084504 10 1 -0.000606814 -0.000018065 0.000427466 11 1 0.000113230 -0.000337471 -0.000085737 12 6 -0.000542772 0.001581864 0.002207018 13 1 -0.000435510 0.000061901 -0.000518311 14 6 -0.000359248 0.000716604 0.000030944 15 1 0.000641129 -0.000638443 -0.000095401 16 1 -0.000043690 -0.000999762 -0.000411505 ------------------------------------------------------------------- Cartesian Forces: Max 0.002217670 RMS 0.000799623 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001168905 RMS 0.000477032 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=-5.46035190D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.94979 0.05021 Iteration 1 RMS(Cart)= 0.04981629 RMS(Int)= 0.00116234 Iteration 2 RMS(Cart)= 0.00222020 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 2.03582 -0.00023 -0.00008 -0.00045 -0.00053 2.03529 R2 2.48783 -0.00084 -0.00010 -0.00188 -0.00198 2.48585 R3 2.84667 0.00117 0.00057 0.00222 0.00279 2.84946 R4 2.03190 -0.00039 0.00001 -0.00120 -0.00119 2.03071 R5 2.02884 -0.00010 -0.00002 -0.00019 -0.00021 2.02863 R6 2.05293 0.00033 -0.00003 0.00100 0.00097 2.05390 R7 2.04846 -0.00031 0.00001 -0.00096 -0.00095 2.04751 R8 2.93827 -0.00059 -0.00012 -0.00104 -0.00115 2.93711 R9 2.04846 -0.00031 0.00001 -0.00096 -0.00095 2.04751 R10 2.05293 0.00033 -0.00003 0.00100 0.00097 2.05390 R11 2.84667 0.00117 0.00057 0.00222 0.00279 2.84946 R12 2.03582 -0.00023 -0.00008 -0.00045 -0.00053 2.03529 R13 2.48783 -0.00084 -0.00010 -0.00188 -0.00198 2.48585 R14 2.03190 -0.00039 0.00001 -0.00120 -0.00119 2.03071 R15 2.02884 -0.00010 -0.00002 -0.00019 -0.00021 2.02863 A1 2.08997 -0.00026 0.00002 -0.00115 -0.00143 2.08853 A2 2.01426 0.00033 0.00045 0.00157 0.00172 2.01598 A3 2.17797 -0.00005 -0.00043 0.00143 0.00070 2.17867 A4 2.12987 -0.00058 -0.00022 -0.00328 -0.00355 2.12633 A5 2.13107 -0.00049 -0.00010 -0.00286 -0.00301 2.12806 A6 2.02223 0.00108 0.00031 0.00624 0.00650 2.02872 A7 1.91545 0.00013 0.00025 0.00087 0.00111 1.91656 A8 1.93317 -0.00065 -0.00032 -0.00633 -0.00665 1.92652 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 1.89809 -0.00025 -0.00014 0.00076 0.00062 1.89870 A12 1.89908 0.00026 0.00008 0.00132 0.00139 1.90047 A13 1.89908 0.00026 0.00008 0.00132 0.00139 1.90047 A14 1.89809 -0.00025 -0.00014 0.00076 0.00062 1.89870 A15 1.93970 0.00033 0.00006 0.00117 0.00123 1.94093 A16 1.87691 0.00019 0.00008 0.00237 0.00244 1.87935 A17 1.93317 -0.00065 -0.00032 -0.00633 -0.00665 1.92652 A18 1.91545 0.00013 0.00025 0.00087 0.00111 1.91656 A19 2.01426 0.00033 0.00045 0.00157 0.00172 2.01598 A20 2.17797 -0.00005 -0.00043 0.00143 0.00070 2.17867 A21 2.08997 -0.00026 0.00002 -0.00115 -0.00143 2.08853 A22 2.12987 -0.00058 -0.00022 -0.00328 -0.00355 2.12633 A23 2.13107 -0.00049 -0.00010 -0.00286 -0.00301 2.12806 A24 2.02223 0.00108 0.00031 0.00624 0.00650 2.02872 D1 3.13076 0.00042 0.00129 0.02330 0.02457 -3.12785 D2 -0.00428 -0.00027 0.00035 0.00362 0.00395 -0.00033 D3 0.03908 -0.00032 -0.00017 -0.02375 -0.02389 0.01519 D4 -3.09596 -0.00101 -0.00111 -0.04343 -0.04452 -3.14048 D5 0.96231 -0.00028 -0.01175 0.04456 0.03279 0.99510 D6 3.03207 -0.00036 -0.01170 0.04413 0.03241 3.06448 D7 -1.13785 -0.00026 -0.01178 0.04229 0.03049 -1.10736 D8 -2.22726 0.00042 -0.01035 0.08971 0.07938 -2.14789 D9 -0.15750 0.00034 -0.01030 0.08928 0.07900 -0.07851 D10 1.95576 0.00044 -0.01038 0.08744 0.07708 2.03284 D11 -1.07929 0.00003 0.00111 0.01162 0.01273 -1.06656 D12 0.96033 0.00026 0.00117 0.01559 0.01676 0.97710 D13 3.07073 0.00046 0.00142 0.01790 0.01933 3.09006 D14 3.09350 -0.00017 0.00086 0.00931 0.01016 3.10366 D15 -1.15007 0.00006 0.00092 0.01328 0.01420 -1.13587 D16 0.96033 0.00026 0.00117 0.01559 0.01676 0.97710 D17 1.05387 -0.00040 0.00080 0.00533 0.00613 1.06000 D18 3.09350 -0.00017 0.00086 0.00931 0.01016 3.10366 D19 -1.07929 0.00003 0.00111 0.01162 0.01273 -1.06656 D20 -1.13785 -0.00026 -0.01178 0.04229 0.03049 -1.10736 D21 1.95576 0.00044 -0.01038 0.08744 0.07707 2.03284 D22 3.03207 -0.00036 -0.01170 0.04413 0.03242 3.06448 D23 -0.15750 0.00034 -0.01030 0.08928 0.07900 -0.07851 D24 0.96231 -0.00028 -0.01175 0.04456 0.03280 0.99510 D25 -2.22726 0.00042 -0.01035 0.08971 0.07938 -2.14789 D26 0.03908 -0.00032 -0.00017 -0.02375 -0.02389 0.01519 D27 -3.09596 -0.00101 -0.00111 -0.04343 -0.04452 -3.14048 D28 3.13076 0.00042 0.00129 0.02330 0.02457 -3.12785 D29 -0.00428 -0.00027 0.00035 0.00362 0.00395 -0.00033 Item Value Threshold Converged? Maximum Force 0.001169 0.000450 NO RMS Force 0.000477 0.000300 NO Maximum Displacement 0.143004 0.001800 NO RMS Displacement 0.049833 0.001200 NO Predicted change in Energy=-1.581383D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.923249 -0.340221 -0.159972 2 1 0 2.126206 -1.226462 -0.737358 3 6 0 2.826932 0.613230 -0.091375 4 1 0 2.666076 1.506180 0.484422 5 1 0 3.771142 0.537944 -0.596559 6 6 0 0.578201 -0.302495 0.520539 7 1 0 0.469100 -1.167829 1.169074 8 1 0 0.492188 0.584022 1.137506 9 6 0 -0.577828 -0.306622 -0.518346 10 1 0 -0.492821 0.575851 -1.141221 11 1 0 -0.467740 -1.176145 -1.161086 12 6 0 -1.922834 -0.341331 0.162406 13 1 0 -2.124785 -1.223925 0.745702 14 6 0 -2.827601 0.610613 0.087446 15 1 0 -2.667758 1.499879 -0.494303 16 1 0 -3.771726 0.537630 0.593127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077028 0.000000 3 C 1.315453 2.071902 0.000000 4 H 2.091945 3.041635 1.074605 0.000000 5 H 2.092007 2.416354 1.073505 1.824054 0.000000 6 C 1.507870 2.198258 2.503953 2.762577 3.485558 7 H 2.136784 2.526642 3.212519 3.527858 4.114682 8 H 2.141403 3.076196 2.638565 2.450037 3.709534 9 C 2.526845 2.864590 3.552580 3.848989 4.430909 10 H 2.763952 3.204800 3.482002 3.672446 4.298776 11 H 2.723569 2.628808 3.898847 4.441100 4.607051 12 C 3.859571 4.241198 4.851378 4.957327 5.811241 13 H 4.241198 4.502266 5.347461 5.520335 6.298239 14 C 4.851378 5.347462 5.657360 5.580333 6.634497 15 H 4.957327 5.520336 5.580333 5.422890 6.511161 16 H 5.811241 6.298239 6.634497 6.511160 7.636113 6 7 8 9 10 6 C 0.000000 7 H 1.086878 0.000000 8 H 1.083493 1.752288 0.000000 9 C 1.554254 2.164514 2.163337 0.000000 10 H 2.163337 3.050111 2.482520 1.083493 0.000000 11 H 2.164514 2.511450 3.050111 1.086878 1.752288 12 C 2.526845 2.723569 2.763952 1.507870 2.141403 13 H 2.864589 2.628808 3.204799 2.198258 3.076196 14 C 3.552580 3.898847 3.482001 2.503953 2.638565 15 H 3.848988 4.441100 3.672446 2.762577 2.450037 16 H 4.430908 4.607050 4.298775 3.485558 3.709534 11 12 13 14 15 11 H 0.000000 12 C 2.136784 0.000000 13 H 2.526643 1.077028 0.000000 14 C 3.212519 1.315453 2.071902 0.000000 15 H 3.527858 2.091945 3.041635 1.074605 0.000000 16 H 4.114682 2.092007 2.416354 1.073505 1.824054 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.927222 -0.341782 -0.099427 2 1 0 2.148186 -1.226205 -0.672978 3 6 0 2.828680 0.610921 0.001318 4 1 0 2.649850 1.502034 0.574653 5 1 0 3.788573 0.536786 -0.473574 6 6 0 0.561058 -0.305564 0.537718 7 1 0 0.430812 -1.172998 1.179512 8 1 0 0.455709 0.578936 1.154580 9 6 0 -0.561058 -0.305565 -0.537718 10 1 0 -0.455709 0.578935 -1.154581 11 1 0 -0.430812 -1.172998 -1.179511 12 6 0 -1.927222 -0.341782 0.099427 13 1 0 -2.148185 -1.226204 0.672980 14 6 0 -2.828680 0.610921 -0.001318 15 1 0 -2.649850 1.502034 -0.574653 16 1 0 -3.788572 0.536786 0.473575 --------------------------------------------------------------------- Rotational constants (GHZ): 12.5403152 1.4171880 1.3751005 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.2787499908 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: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\app1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 -0.001162 0.000000 Ang= 0.13 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722403. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692562086 A.U. after 10 cycles NFock= 10 Conv=0.81D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000670359 -0.001483056 0.001231867 2 1 -0.000251374 0.000210406 -0.000500929 3 6 0.000931960 0.000611068 0.000563041 4 1 -0.000256825 0.000177806 -0.000305452 5 1 -0.000273695 0.000030481 -0.000342286 6 6 -0.001095467 0.000509301 -0.001367176 7 1 0.000268426 -0.000125921 -0.000229875 8 1 0.000146123 0.000067154 0.000100042 9 6 0.001094839 0.000519627 0.001363687 10 1 -0.000146202 0.000066315 -0.000100488 11 1 -0.000268260 -0.000124688 0.000230702 12 6 -0.000668606 -0.001491936 -0.001221804 13 1 0.000251105 0.000213999 0.000499456 14 6 -0.000932620 0.000606279 -0.000567029 15 1 0.000256600 0.000180111 0.000304216 16 1 0.000273634 0.000033054 0.000342027 ------------------------------------------------------------------- Cartesian Forces: Max 0.001491936 RMS 0.000644599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000935568 RMS 0.000328098 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 DE= -8.08D-05 DEPred=-1.58D-04 R= 5.11D-01 TightC=F SS= 1.41D+00 RLast= 2.27D-01 DXNew= 2.4000D+00 6.8019D-01 Trust test= 5.11D-01 RLast= 2.27D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00197 0.00237 0.00242 0.01259 0.01798 Eigenvalues --- 0.02635 0.02681 0.02682 0.03647 0.04105 Eigenvalues --- 0.04377 0.05375 0.05431 0.08934 0.09127 Eigenvalues --- 0.12522 0.12605 0.15207 0.15951 0.16000 Eigenvalues --- 0.16000 0.16000 0.16027 0.20587 0.21951 Eigenvalues --- 0.22000 0.22661 0.27100 0.28519 0.28939 Eigenvalues --- 0.37089 0.37215 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37235 0.37289 0.37383 Eigenvalues --- 0.53930 0.63843 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-2.05701172D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.66869 0.30658 0.02473 Iteration 1 RMS(Cart)= 0.01775176 RMS(Int)= 0.00016389 Iteration 2 RMS(Cart)= 0.00025550 RMS(Int)= 0.00001833 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00001833 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03529 0.00005 0.00013 -0.00015 -0.00002 2.03527 R2 2.48585 0.00087 0.00061 0.00087 0.00148 2.48733 R3 2.84946 0.00045 -0.00064 0.00278 0.00213 2.85159 R4 2.03071 0.00002 0.00040 -0.00036 0.00004 2.03075 R5 2.02863 -0.00008 0.00006 -0.00027 -0.00021 2.02842 R6 2.05390 -0.00006 -0.00033 0.00015 -0.00019 2.05372 R7 2.04751 0.00010 0.00032 -0.00019 0.00013 2.04764 R8 2.93711 -0.00046 0.00032 -0.00215 -0.00182 2.93529 R9 2.04751 0.00010 0.00032 -0.00019 0.00013 2.04764 R10 2.05390 -0.00006 -0.00033 0.00015 -0.00019 2.05372 R11 2.84946 0.00045 -0.00064 0.00278 0.00213 2.85159 R12 2.03529 0.00005 0.00013 -0.00015 -0.00002 2.03527 R13 2.48585 0.00087 0.00061 0.00087 0.00148 2.48733 R14 2.03071 0.00002 0.00040 -0.00036 0.00004 2.03075 R15 2.02863 -0.00008 0.00006 -0.00027 -0.00021 2.02842 A1 2.08853 0.00009 0.00049 -0.00026 0.00029 2.08882 A2 2.01598 0.00003 -0.00035 0.00084 0.00055 2.01653 A3 2.17867 -0.00012 -0.00044 -0.00058 -0.00096 2.17771 A4 2.12633 -0.00001 0.00107 -0.00138 -0.00031 2.12601 A5 2.12806 -0.00016 0.00095 -0.00189 -0.00094 2.12711 A6 2.02872 0.00017 -0.00200 0.00334 0.00134 2.03006 A7 1.91656 -0.00051 -0.00025 -0.00206 -0.00231 1.91425 A8 1.92652 -0.00031 0.00205 -0.00309 -0.00105 1.92547 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 1.89870 -0.00018 -0.00027 -0.00069 -0.00096 1.89775 A12 1.90047 -0.00014 -0.00042 0.00143 0.00101 1.90149 A13 1.90047 -0.00014 -0.00042 0.00143 0.00101 1.90149 A14 1.89870 -0.00018 -0.00027 -0.00069 -0.00096 1.89775 A15 1.94093 0.00094 -0.00038 0.00318 0.00280 1.94373 A16 1.87935 0.00019 -0.00077 0.00122 0.00045 1.87980 A17 1.92652 -0.00031 0.00205 -0.00309 -0.00105 1.92547 A18 1.91656 -0.00051 -0.00025 -0.00206 -0.00231 1.91425 A19 2.01598 0.00003 -0.00035 0.00084 0.00055 2.01653 A20 2.17867 -0.00012 -0.00044 -0.00058 -0.00096 2.17771 A21 2.08853 0.00009 0.00049 -0.00026 0.00029 2.08882 A22 2.12633 -0.00001 0.00107 -0.00138 -0.00031 2.12601 A23 2.12806 -0.00016 0.00095 -0.00189 -0.00094 2.12711 A24 2.02872 0.00017 -0.00200 0.00334 0.00134 2.03006 D1 -3.12785 -0.00060 -0.00750 -0.00880 -0.01629 3.13904 D2 -0.00033 0.00011 -0.00114 -0.00186 -0.00299 -0.00333 D3 0.01519 -0.00013 0.00783 -0.00766 0.00017 0.01535 D4 -3.14048 0.00058 0.01420 -0.00073 0.01347 -3.12701 D5 0.99510 0.00030 -0.01665 0.00578 -0.01087 0.98423 D6 3.06448 0.00002 -0.01650 0.00411 -0.01238 3.05210 D7 -1.10736 0.00026 -0.01590 0.00595 -0.00994 -1.11730 D8 -2.14789 -0.00015 -0.03140 0.00469 -0.02672 -2.17460 D9 -0.07851 -0.00043 -0.03125 0.00302 -0.02823 -0.10674 D10 2.03284 -0.00020 -0.03065 0.00486 -0.02579 2.00704 D11 -1.06656 -0.00007 -0.00367 0.00483 0.00116 -1.06540 D12 0.97710 -0.00002 -0.00498 0.00670 0.00172 0.97882 D13 3.09006 -0.00019 -0.00570 0.00569 -0.00002 3.09004 D14 3.10366 0.00010 -0.00294 0.00584 0.00290 3.10656 D15 -1.13587 0.00014 -0.00425 0.00772 0.00346 -1.13241 D16 0.97710 -0.00002 -0.00498 0.00670 0.00172 0.97882 D17 1.06000 0.00005 -0.00164 0.00397 0.00234 1.06234 D18 3.10366 0.00010 -0.00294 0.00584 0.00290 3.10656 D19 -1.06656 -0.00007 -0.00367 0.00483 0.00116 -1.06540 D20 -1.10736 0.00026 -0.01590 0.00595 -0.00995 -1.11730 D21 2.03284 -0.00020 -0.03065 0.00486 -0.02579 2.00704 D22 3.06448 0.00002 -0.01650 0.00411 -0.01238 3.05210 D23 -0.07851 -0.00043 -0.03125 0.00302 -0.02823 -0.10674 D24 0.99510 0.00030 -0.01665 0.00578 -0.01087 0.98423 D25 -2.14789 -0.00015 -0.03140 0.00469 -0.02672 -2.17460 D26 0.01519 -0.00013 0.00783 -0.00766 0.00017 0.01535 D27 -3.14048 0.00058 0.01420 -0.00073 0.01347 -3.12701 D28 -3.12785 -0.00060 -0.00750 -0.00880 -0.01629 3.13904 D29 -0.00033 0.00011 -0.00114 -0.00186 -0.00299 -0.00333 Item Value Threshold Converged? Maximum Force 0.000936 0.000450 NO RMS Force 0.000328 0.000300 NO Maximum Displacement 0.047454 0.001800 NO RMS Displacement 0.017719 0.001200 NO Predicted change in Energy=-4.048304D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.926501 -0.346267 -0.148294 2 1 0 2.138065 -1.236463 -0.716415 3 6 0 2.818367 0.620286 -0.095109 4 1 0 2.642109 1.523821 0.459311 5 1 0 3.761787 0.549552 -0.602192 6 6 0 0.575492 -0.308576 0.522846 7 1 0 0.463639 -1.175081 1.169182 8 1 0 0.486864 0.577088 1.140791 9 6 0 -0.575111 -0.312716 -0.520613 10 1 0 -0.487489 0.568901 -1.144459 11 1 0 -0.462271 -1.183390 -1.161146 12 6 0 -1.926079 -0.347458 0.150770 13 1 0 -2.136633 -1.234080 0.724825 14 6 0 -2.819044 0.617703 0.091133 15 1 0 -2.643811 1.517714 -0.469310 16 1 0 -3.762385 0.549285 0.598680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077019 0.000000 3 C 1.316237 2.072764 0.000000 4 H 2.092488 3.042295 1.074627 0.000000 5 H 2.092078 2.416479 1.073395 1.824737 0.000000 6 C 1.508998 2.199631 2.505024 2.762721 3.486341 7 H 2.136034 2.522488 3.219708 3.540300 4.121881 8 H 2.141699 3.076466 2.639170 2.450673 3.709968 9 C 2.529389 2.872799 3.545031 3.831922 4.422539 10 H 2.767169 3.214980 3.468784 3.643945 4.283780 11 H 2.726330 2.638626 3.892591 4.426290 4.599802 12 C 3.864171 4.249660 4.848377 4.946234 5.807185 13 H 4.249660 4.511122 5.353783 5.523848 6.303466 14 C 4.848377 5.353783 5.640488 5.548045 6.617604 15 H 4.946234 5.523848 5.548045 5.366873 6.479713 16 H 5.807185 6.303466 6.617604 6.479713 7.619400 6 7 8 9 10 6 C 0.000000 7 H 1.086780 0.000000 8 H 1.083564 1.752552 0.000000 9 C 1.553290 2.162887 2.163285 0.000000 10 H 2.163285 3.049435 2.484311 1.083564 0.000000 11 H 2.162887 2.507550 3.049435 1.086780 1.752552 12 C 2.529389 2.726330 2.767169 1.508998 2.141699 13 H 2.872799 2.638626 3.214980 2.199631 3.076466 14 C 3.545031 3.892591 3.468784 2.505024 2.639170 15 H 3.831922 4.426290 3.643945 2.762721 2.450673 16 H 4.422539 4.599802 4.283780 3.486341 3.709968 11 12 13 14 15 11 H 0.000000 12 C 2.136034 0.000000 13 H 2.522488 1.077019 0.000000 14 C 3.219708 1.316237 2.072764 0.000000 15 H 3.540300 2.092488 3.042295 1.074627 0.000000 16 H 4.121881 2.092078 2.416479 1.073395 1.824737 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.930101 -0.346760 -0.087534 2 1 0 2.159409 -1.235174 -0.651545 3 6 0 2.820243 0.619103 -0.002464 4 1 0 2.626670 1.520881 0.549033 5 1 0 3.779442 0.549527 -0.479194 6 6 0 0.558234 -0.310543 0.539956 7 1 0 0.425262 -1.179137 1.179451 8 1 0 0.450196 0.573102 1.157702 9 6 0 -0.558234 -0.310543 -0.539956 10 1 0 -0.450196 0.573102 -1.157702 11 1 0 -0.425262 -1.179138 -1.179451 12 6 0 -1.930101 -0.346760 0.087534 13 1 0 -2.159409 -1.235174 0.651545 14 6 0 -2.820243 0.619103 0.002464 15 1 0 -2.626670 1.520881 -0.549033 16 1 0 -3.779442 0.549527 0.479194 --------------------------------------------------------------------- Rotational constants (GHZ): 12.3826420 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 213.2732094689 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: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\app1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000383 0.000000 Ang= -0.04 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722403. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692600901 A.U. after 10 cycles NFock= 10 Conv=0.63D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000077705 -0.000044515 0.000137034 2 1 -0.000004417 -0.000027231 0.000015189 3 6 -0.000221643 0.000050211 -0.000107666 4 1 0.000032424 -0.000077808 0.000095956 5 1 -0.000021322 -0.000038125 -0.000007282 6 6 -0.000326991 0.000157826 -0.000330375 7 1 0.000124100 -0.000029377 0.000036918 8 1 0.000050723 0.000008501 0.000054942 9 6 0.000326812 0.000160406 0.000329314 10 1 -0.000050731 0.000008077 -0.000054998 11 1 -0.000124068 -0.000029763 -0.000036718 12 6 -0.000077661 -0.000045529 -0.000136749 13 1 0.000004449 -0.000027325 -0.000015003 14 6 0.000221599 0.000051194 0.000107353 15 1 -0.000032340 -0.000078488 -0.000095442 16 1 0.000021362 -0.000038054 0.000007528 ------------------------------------------------------------------- Cartesian Forces: Max 0.000330375 RMS 0.000124764 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000285119 RMS 0.000075771 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 DE= -3.88D-05 DEPred=-4.05D-05 R= 9.59D-01 TightC=F SS= 1.41D+00 RLast= 7.81D-02 DXNew= 2.4000D+00 2.3441D-01 Trust test= 9.59D-01 RLast= 7.81D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00198 0.00237 0.00246 0.01260 0.01758 Eigenvalues --- 0.02681 0.02681 0.02837 0.03870 0.04089 Eigenvalues --- 0.04286 0.05371 0.05418 0.08624 0.08962 Eigenvalues --- 0.12623 0.12652 0.14895 0.15927 0.15999 Eigenvalues --- 0.16000 0.16000 0.16026 0.20454 0.21956 Eigenvalues --- 0.22000 0.22765 0.27654 0.28519 0.29309 Eigenvalues --- 0.37084 0.37199 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37233 0.37284 0.37383 Eigenvalues --- 0.53930 0.64514 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-9.89261861D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.88309 0.07312 0.05132 -0.00752 Iteration 1 RMS(Cart)= 0.00268079 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 2.03527 0.00001 0.00004 0.00000 0.00004 2.03531 R2 2.48733 -0.00019 -0.00007 -0.00011 -0.00018 2.48715 R3 2.85159 -0.00018 -0.00046 0.00002 -0.00044 2.85116 R4 2.03075 -0.00002 0.00005 -0.00010 -0.00006 2.03069 R5 2.02842 -0.00001 0.00004 -0.00008 -0.00005 2.02838 R6 2.05372 0.00003 -0.00002 0.00009 0.00007 2.05379 R7 2.04764 0.00003 0.00003 0.00005 0.00008 2.04772 R8 2.93529 -0.00029 0.00028 -0.00135 -0.00106 2.93423 R9 2.04764 0.00003 0.00003 0.00005 0.00008 2.04772 R10 2.05372 0.00003 -0.00002 0.00009 0.00007 2.05379 R11 2.85159 -0.00018 -0.00046 0.00002 -0.00044 2.85116 R12 2.03527 0.00001 0.00004 0.00000 0.00004 2.03531 R13 2.48733 -0.00019 -0.00007 -0.00011 -0.00018 2.48715 R14 2.03075 -0.00002 0.00005 -0.00010 -0.00006 2.03069 R15 2.02842 -0.00001 0.00004 -0.00008 -0.00005 2.02838 A1 2.08882 0.00007 0.00003 0.00028 0.00032 2.08914 A2 2.01653 0.00003 -0.00021 0.00029 0.00009 2.01662 A3 2.17771 -0.00010 0.00015 -0.00058 -0.00043 2.17728 A4 2.12601 0.00000 0.00022 -0.00027 -0.00004 2.12597 A5 2.12711 -0.00004 0.00026 -0.00058 -0.00032 2.12679 A6 2.03006 0.00004 -0.00049 0.00084 0.00036 2.03042 A7 1.91425 -0.00009 0.00018 -0.00143 -0.00124 1.91301 A8 1.92547 0.00000 0.00046 -0.00049 -0.00002 1.92545 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 1.89775 0.00009 0.00011 0.00039 0.00050 1.89825 A12 1.90149 0.00006 -0.00019 0.00106 0.00086 1.90235 A13 1.90149 0.00006 -0.00019 0.00106 0.00086 1.90235 A14 1.89775 0.00009 0.00011 0.00039 0.00050 1.89825 A15 1.94373 -0.00004 -0.00039 0.00038 -0.00001 1.94372 A16 1.87980 -0.00002 -0.00017 0.00010 -0.00007 1.87973 A17 1.92547 0.00000 0.00046 -0.00049 -0.00002 1.92545 A18 1.91425 -0.00009 0.00018 -0.00143 -0.00124 1.91301 A19 2.01653 0.00003 -0.00021 0.00029 0.00009 2.01662 A20 2.17771 -0.00010 0.00015 -0.00058 -0.00043 2.17728 A21 2.08882 0.00007 0.00003 0.00028 0.00032 2.08914 A22 2.12601 0.00000 0.00022 -0.00027 -0.00004 2.12597 A23 2.12711 -0.00004 0.00026 -0.00058 -0.00032 2.12679 A24 2.03006 0.00004 -0.00049 0.00084 0.00036 2.03042 D1 3.13904 0.00010 0.00063 0.00170 0.00234 3.14138 D2 -0.00333 -0.00001 0.00012 -0.00098 -0.00086 -0.00418 D3 0.01535 0.00012 0.00105 0.00270 0.00375 0.01911 D4 -3.12701 0.00001 0.00054 0.00002 0.00056 -3.12645 D5 0.98423 0.00005 0.00160 0.00114 0.00273 0.98697 D6 3.05210 -0.00003 0.00178 0.00009 0.00187 3.05397 D7 -1.11730 0.00002 0.00159 0.00135 0.00294 -1.11436 D8 -2.17460 0.00003 0.00120 0.00018 0.00137 -2.17323 D9 -0.10674 -0.00005 0.00138 -0.00087 0.00051 -0.10623 D10 2.00704 0.00000 0.00119 0.00039 0.00158 2.00863 D11 -1.06540 -0.00005 -0.00086 -0.00172 -0.00258 -1.06798 D12 0.97882 0.00001 -0.00111 -0.00079 -0.00190 0.97692 D13 3.09004 -0.00007 -0.00106 -0.00207 -0.00313 3.08692 D14 3.10656 0.00003 -0.00091 -0.00044 -0.00136 3.10520 D15 -1.13241 0.00008 -0.00116 0.00049 -0.00068 -1.13308 D16 0.97882 0.00001 -0.00111 -0.00079 -0.00190 0.97692 D17 1.06234 -0.00003 -0.00066 -0.00137 -0.00204 1.06030 D18 3.10656 0.00003 -0.00091 -0.00044 -0.00136 3.10520 D19 -1.06540 -0.00005 -0.00086 -0.00172 -0.00258 -1.06798 D20 -1.11730 0.00002 0.00159 0.00135 0.00294 -1.11436 D21 2.00704 0.00000 0.00119 0.00039 0.00158 2.00863 D22 3.05210 -0.00003 0.00178 0.00009 0.00187 3.05397 D23 -0.10674 -0.00005 0.00138 -0.00087 0.00051 -0.10623 D24 0.98423 0.00005 0.00160 0.00114 0.00273 0.98697 D25 -2.17460 0.00003 0.00120 0.00018 0.00137 -2.17323 D26 0.01535 0.00012 0.00105 0.00270 0.00375 0.01911 D27 -3.12701 0.00001 0.00054 0.00002 0.00056 -3.12645 D28 3.13904 0.00010 0.00063 0.00170 0.00234 3.14138 D29 -0.00333 -0.00001 0.00012 -0.00098 -0.00086 -0.00418 Item Value Threshold Converged? Maximum Force 0.000285 0.000450 YES RMS Force 0.000076 0.000300 YES Maximum Displacement 0.006401 0.001800 NO RMS Displacement 0.002681 0.001200 NO Predicted change in Energy=-1.719138D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.926022 -0.346370 -0.148552 2 1 0 2.135557 -1.236205 -0.718026 3 6 0 2.819174 0.618838 -0.094864 4 1 0 2.645478 1.520899 0.462698 5 1 0 3.762232 0.546904 -0.602397 6 6 0 0.575335 -0.306488 0.522591 7 1 0 0.463789 -1.172688 1.169454 8 1 0 0.488132 0.579476 1.140382 9 6 0 -0.574957 -0.310625 -0.520371 10 1 0 -0.488759 0.571291 -1.144067 11 1 0 -0.462423 -1.181000 -1.161434 12 6 0 -1.925601 -0.347559 0.151029 13 1 0 -2.134126 -1.233808 0.726435 14 6 0 -2.819849 0.616253 0.090898 15 1 0 -2.647177 1.514766 -0.472678 16 1 0 -3.762827 0.546638 0.598904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077039 0.000000 3 C 1.316141 2.072884 0.000000 4 H 2.092352 3.042327 1.074597 0.000000 5 H 2.091788 2.416386 1.073370 1.824893 0.000000 6 C 1.508768 2.199500 2.504454 2.761960 3.485712 7 H 2.134964 2.522187 3.218059 3.537610 4.120216 8 H 2.141511 3.076425 2.638397 2.449423 3.709187 9 C 2.528720 2.871002 3.544726 3.833029 4.421911 10 H 2.768451 3.214901 3.470664 3.647861 4.285432 11 H 2.725291 2.636126 3.891769 4.426863 4.598466 12 C 3.863256 4.247111 4.848430 4.948033 5.806820 13 H 4.247111 4.507401 5.351823 5.522914 6.301092 14 C 4.848430 5.351823 5.642082 5.552154 6.618856 15 H 4.948033 5.522914 5.552154 5.374678 6.483371 16 H 5.806820 6.301092 6.618856 6.483371 7.620343 6 7 8 9 10 6 C 0.000000 7 H 1.086820 0.000000 8 H 1.083606 1.752574 0.000000 9 C 1.552727 2.162789 2.163456 0.000000 10 H 2.163456 3.049785 2.484570 1.083606 0.000000 11 H 2.162789 2.508182 3.049785 1.086820 1.752574 12 C 2.528720 2.725291 2.768451 1.508768 2.141511 13 H 2.871002 2.636126 3.214901 2.199500 3.076425 14 C 3.544726 3.891769 3.470664 2.504454 2.638397 15 H 3.833029 4.426863 3.647861 2.761960 2.449423 16 H 4.421911 4.598466 4.285432 3.485712 3.709187 11 12 13 14 15 11 H 0.000000 12 C 2.134964 0.000000 13 H 2.522187 1.077039 0.000000 14 C 3.218059 1.316141 2.072884 0.000000 15 H 3.537610 2.092352 3.042327 1.074597 0.000000 16 H 4.120216 2.091788 2.416386 1.073370 1.824893 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.929622 -0.346978 -0.088011 2 1 0 2.156885 -1.235026 -0.653463 3 6 0 2.821040 0.617537 -0.002496 4 1 0 2.629985 1.517829 0.552240 5 1 0 3.779842 0.546762 -0.479793 6 6 0 0.558143 -0.308571 0.539644 7 1 0 0.425529 -1.176863 1.179690 8 1 0 0.451600 0.575374 1.157294 9 6 0 -0.558143 -0.308571 -0.539644 10 1 0 -0.451600 0.575374 -1.157294 11 1 0 -0.425529 -1.176863 -1.179690 12 6 0 -1.929622 -0.346979 0.088011 13 1 0 -2.156885 -1.235026 0.653463 14 6 0 -2.821040 0.617537 0.002496 15 1 0 -2.629985 1.517829 -0.552240 16 1 0 -3.779842 0.546762 0.479793 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4120092 1.4222006 1.3776492 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.2974691359 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: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\app1.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 0.000016440 0.000107693 -0.000068302 2 1 -0.000004571 0.000001407 0.000011341 3 6 0.000026721 -0.000081354 0.000068202 4 1 -0.000014880 0.000010089 -0.000038670 5 1 0.000007703 0.000017937 -0.000013059 6 6 -0.000088773 -0.000036470 -0.000097497 7 1 -0.000028325 -0.000010690 0.000048071 8 1 -0.000002873 -0.000008932 0.000008803 9 6 0.000088814 -0.000035718 0.000097738 10 1 0.000002883 -0.000008988 -0.000008743 11 1 0.000028337 -0.000010979 -0.000047999 12 6 -0.000016560 0.000108131 0.000067585 13 1 0.000004569 0.000001336 -0.000011350 14 6 -0.000026635 -0.000081846 -0.000067671 15 1 0.000014871 0.000010366 0.000038606 16 1 -0.000007722 0.000018018 0.000012944 ------------------------------------------------------------------- Cartesian Forces: Max 0.000108131 RMS 0.000047060 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000120085 RMS 0.000024459 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 DE= -1.30D-06 DEPred=-1.72D-06 R= 7.56D-01 TightC=F SS= 1.41D+00 RLast= 1.17D-02 DXNew= 2.4000D+00 3.4996D-02 Trust test= 7.56D-01 RLast= 1.17D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00196 0.00237 0.00246 0.01260 0.01919 Eigenvalues --- 0.02681 0.02681 0.02949 0.04088 0.04220 Eigenvalues --- 0.04418 0.05368 0.05516 0.08430 0.08965 Eigenvalues --- 0.12623 0.12717 0.14876 0.15890 0.15998 Eigenvalues --- 0.16000 0.16000 0.16078 0.20672 0.21955 Eigenvalues --- 0.22000 0.22688 0.27163 0.28519 0.29003 Eigenvalues --- 0.37035 0.37202 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37235 0.37277 0.37508 Eigenvalues --- 0.53930 0.64054 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.00520022D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.82810 0.18253 -0.00219 -0.00570 -0.00275 Iteration 1 RMS(Cart)= 0.00042465 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03531 -0.00001 -0.00001 0.00000 -0.00001 2.03530 R2 2.48715 -0.00003 0.00004 -0.00011 -0.00008 2.48707 R3 2.85116 0.00004 0.00009 -0.00003 0.00006 2.85122 R4 2.03069 -0.00001 0.00000 -0.00003 -0.00003 2.03067 R5 2.02838 0.00001 0.00000 0.00002 0.00002 2.02840 R6 2.05379 0.00004 -0.00001 0.00011 0.00010 2.05389 R7 2.04772 0.00000 -0.00002 0.00003 0.00001 2.04772 R8 2.93423 -0.00012 0.00016 -0.00060 -0.00043 2.93379 R9 2.04772 0.00000 -0.00002 0.00003 0.00001 2.04772 R10 2.05379 0.00004 -0.00001 0.00011 0.00010 2.05389 R11 2.85116 0.00004 0.00009 -0.00003 0.00006 2.85122 R12 2.03531 -0.00001 -0.00001 0.00000 -0.00001 2.03530 R13 2.48715 -0.00003 0.00004 -0.00011 -0.00008 2.48707 R14 2.03069 -0.00001 0.00000 -0.00003 -0.00003 2.03067 R15 2.02838 0.00001 0.00000 0.00002 0.00002 2.02840 A1 2.08914 -0.00001 -0.00006 0.00006 -0.00001 2.08913 A2 2.01662 -0.00003 -0.00002 -0.00009 -0.00011 2.01651 A3 2.17728 0.00004 0.00009 0.00004 0.00013 2.17741 A4 2.12597 -0.00001 -0.00001 -0.00003 -0.00004 2.12593 A5 2.12679 0.00002 0.00002 0.00004 0.00007 2.12686 A6 2.03042 -0.00001 -0.00001 -0.00001 -0.00002 2.03040 A7 1.91301 0.00003 0.00018 0.00000 0.00018 1.91319 A8 1.92545 0.00000 -0.00005 -0.00005 -0.00009 1.92536 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 1.89825 0.00000 -0.00008 0.00019 0.00011 1.89836 A12 1.90235 0.00000 -0.00013 0.00012 -0.00001 1.90234 A13 1.90235 0.00000 -0.00013 0.00012 -0.00001 1.90234 A14 1.89825 0.00000 -0.00008 0.00019 0.00011 1.89836 A15 1.94372 -0.00001 0.00004 -0.00004 0.00000 1.94372 A16 1.87973 -0.00002 0.00003 -0.00023 -0.00020 1.87953 A17 1.92545 0.00000 -0.00005 -0.00005 -0.00009 1.92536 A18 1.91301 0.00003 0.00018 0.00000 0.00018 1.91319 A19 2.01662 -0.00003 -0.00002 -0.00009 -0.00011 2.01651 A20 2.17728 0.00004 0.00009 0.00004 0.00013 2.17741 A21 2.08914 -0.00001 -0.00006 0.00006 -0.00001 2.08913 A22 2.12597 -0.00001 -0.00001 -0.00003 -0.00004 2.12593 A23 2.12679 0.00002 0.00002 0.00004 0.00007 2.12686 A24 2.03042 -0.00001 -0.00001 -0.00001 -0.00002 2.03040 D1 3.14138 -0.00003 -0.00044 -0.00007 -0.00050 3.14087 D2 -0.00418 0.00002 0.00013 0.00065 0.00078 -0.00340 D3 0.01911 -0.00004 -0.00084 -0.00038 -0.00121 0.01789 D4 -3.12645 0.00001 -0.00027 0.00034 0.00007 -3.12638 D5 0.98697 0.00000 0.00033 0.00010 0.00044 0.98740 D6 3.05397 -0.00001 0.00046 -0.00022 0.00024 3.05421 D7 -1.11436 -0.00001 0.00029 -0.00012 0.00018 -1.11419 D8 -2.17323 0.00001 0.00072 0.00040 0.00112 -2.17211 D9 -0.10623 0.00001 0.00084 0.00008 0.00093 -0.10530 D10 2.00863 0.00000 0.00067 0.00019 0.00086 2.00949 D11 -1.06798 0.00002 0.00050 0.00004 0.00055 -1.06744 D12 0.97692 0.00000 0.00042 -0.00006 0.00036 0.97728 D13 3.08692 0.00003 0.00062 0.00004 0.00066 3.08758 D14 3.10520 -0.00001 0.00030 -0.00006 0.00025 3.10545 D15 -1.13308 -0.00003 0.00022 -0.00016 0.00006 -1.13302 D16 0.97692 0.00000 0.00042 -0.00006 0.00036 0.97728 D17 1.06030 0.00001 0.00038 0.00005 0.00043 1.06073 D18 3.10520 -0.00001 0.00030 -0.00006 0.00025 3.10545 D19 -1.06798 0.00002 0.00050 0.00004 0.00055 -1.06744 D20 -1.11436 -0.00001 0.00029 -0.00012 0.00018 -1.11419 D21 2.00863 0.00000 0.00067 0.00019 0.00086 2.00949 D22 3.05397 -0.00001 0.00046 -0.00022 0.00024 3.05421 D23 -0.10623 0.00001 0.00084 0.00008 0.00093 -0.10530 D24 0.98697 0.00000 0.00033 0.00010 0.00044 0.98740 D25 -2.17323 0.00001 0.00072 0.00040 0.00112 -2.17211 D26 0.01911 -0.00004 -0.00084 -0.00038 -0.00121 0.01789 D27 -3.12645 0.00001 -0.00027 0.00034 0.00007 -3.12638 D28 3.14138 -0.00003 -0.00044 -0.00007 -0.00050 3.14087 D29 -0.00418 0.00002 0.00013 0.00065 0.00078 -0.00340 Item Value Threshold Converged? Maximum Force 0.000120 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.001385 0.001800 YES RMS Displacement 0.000425 0.001200 YES Predicted change in Energy=-1.688945D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.077 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3161 -DE/DX = 0.0 ! ! R3 R(1,6) 1.5088 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0746 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0734 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0868 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0836 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5527 -DE/DX = -0.0001 ! ! R9 R(9,10) 1.0836 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0868 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5088 -DE/DX = 0.0 ! ! R12 R(12,13) 1.077 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3161 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0746 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0734 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.6988 -DE/DX = 0.0 ! ! A2 A(2,1,6) 115.5438 -DE/DX = 0.0 ! ! A3 A(3,1,6) 124.7489 -DE/DX = 0.0 ! ! A4 A(1,3,4) 121.809 -DE/DX = 0.0 ! ! A5 A(1,3,5) 121.8563 -DE/DX = 0.0 ! ! A6 A(4,3,5) 116.3343 -DE/DX = 0.0 ! ! A7 A(1,6,7) 109.6073 -DE/DX = 0.0 ! ! A8 A(1,6,8) 110.32 -DE/DX = 0.0 ! ! A9 A(1,6,9) 111.367 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.7007 -DE/DX = 0.0 ! ! A11 A(7,6,9) 108.7614 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.9966 -DE/DX = 0.0 ! ! A13 A(6,9,10) 108.9966 -DE/DX = 0.0 ! ! A14 A(6,9,11) 108.7614 -DE/DX = 0.0 ! ! A15 A(6,9,12) 111.367 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.7007 -DE/DX = 0.0 ! ! A17 A(10,9,12) 110.32 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.6073 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.5438 -DE/DX = 0.0 ! ! A20 A(9,12,14) 124.7489 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.6988 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.809 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.8563 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.3343 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 179.9876 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -0.2396 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) 1.0947 -DE/DX = 0.0 ! ! D4 D(6,1,3,5) -179.1325 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) 56.549 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) 174.9796 -DE/DX = 0.0 ! ! D7 D(2,1,6,9) -63.8484 -DE/DX = 0.0 ! ! D8 D(3,1,6,7) -124.5169 -DE/DX = 0.0 ! ! D9 D(3,1,6,8) -6.0863 -DE/DX = 0.0 ! ! D10 D(3,1,6,9) 115.0858 -DE/DX = 0.0 ! ! D11 D(1,6,9,10) -61.1909 -DE/DX = 0.0 ! ! D12 D(1,6,9,11) 55.9732 -DE/DX = 0.0 ! ! D13 D(1,6,9,12) 176.8672 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 177.915 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -64.9209 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) 55.9732 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) 60.7509 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 177.915 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -61.1909 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) -63.8484 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) 115.0858 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) 174.9796 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) -6.0863 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) 56.549 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) -124.5169 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) 1.0947 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) -179.1325 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 179.9876 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) -0.2396 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.926022 -0.346370 -0.148552 2 1 0 2.135557 -1.236205 -0.718026 3 6 0 2.819174 0.618838 -0.094864 4 1 0 2.645478 1.520899 0.462698 5 1 0 3.762232 0.546904 -0.602397 6 6 0 0.575335 -0.306488 0.522591 7 1 0 0.463789 -1.172688 1.169454 8 1 0 0.488132 0.579476 1.140382 9 6 0 -0.574957 -0.310625 -0.520371 10 1 0 -0.488759 0.571291 -1.144067 11 1 0 -0.462423 -1.181000 -1.161434 12 6 0 -1.925601 -0.347559 0.151029 13 1 0 -2.134126 -1.233808 0.726435 14 6 0 -2.819849 0.616253 0.090898 15 1 0 -2.647177 1.514766 -0.472678 16 1 0 -3.762827 0.546638 0.598904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077039 0.000000 3 C 1.316141 2.072884 0.000000 4 H 2.092352 3.042327 1.074597 0.000000 5 H 2.091788 2.416386 1.073370 1.824893 0.000000 6 C 1.508768 2.199500 2.504454 2.761960 3.485712 7 H 2.134964 2.522187 3.218059 3.537610 4.120216 8 H 2.141511 3.076425 2.638397 2.449423 3.709187 9 C 2.528720 2.871002 3.544726 3.833029 4.421911 10 H 2.768451 3.214901 3.470664 3.647861 4.285432 11 H 2.725291 2.636126 3.891769 4.426863 4.598466 12 C 3.863256 4.247111 4.848430 4.948033 5.806820 13 H 4.247111 4.507401 5.351823 5.522914 6.301092 14 C 4.848430 5.351823 5.642082 5.552154 6.618856 15 H 4.948033 5.522914 5.552154 5.374678 6.483371 16 H 5.806820 6.301092 6.618856 6.483371 7.620343 6 7 8 9 10 6 C 0.000000 7 H 1.086820 0.000000 8 H 1.083606 1.752574 0.000000 9 C 1.552727 2.162789 2.163456 0.000000 10 H 2.163456 3.049785 2.484570 1.083606 0.000000 11 H 2.162789 2.508182 3.049785 1.086820 1.752574 12 C 2.528720 2.725291 2.768451 1.508768 2.141511 13 H 2.871002 2.636126 3.214901 2.199500 3.076425 14 C 3.544726 3.891769 3.470664 2.504454 2.638397 15 H 3.833029 4.426863 3.647861 2.761960 2.449423 16 H 4.421911 4.598466 4.285432 3.485712 3.709187 11 12 13 14 15 11 H 0.000000 12 C 2.134964 0.000000 13 H 2.522187 1.077039 0.000000 14 C 3.218059 1.316141 2.072884 0.000000 15 H 3.537610 2.092352 3.042327 1.074597 0.000000 16 H 4.120216 2.091788 2.416386 1.073370 1.824893 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.929622 -0.346978 -0.088011 2 1 0 2.156885 -1.235026 -0.653463 3 6 0 2.821040 0.617537 -0.002496 4 1 0 2.629985 1.517829 0.552240 5 1 0 3.779842 0.546762 -0.479793 6 6 0 0.558143 -0.308571 0.539644 7 1 0 0.425529 -1.176863 1.179690 8 1 0 0.451600 0.575374 1.157294 9 6 0 -0.558143 -0.308571 -0.539644 10 1 0 -0.451600 0.575374 -1.157294 11 1 0 -0.425529 -1.176863 -1.179690 12 6 0 -1.929622 -0.346979 0.088011 13 1 0 -2.156885 -1.235026 0.653463 14 6 0 -2.821040 0.617537 0.002496 15 1 0 -2.629985 1.517829 -0.552240 16 1 0 -3.779842 0.546762 0.479793 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4120092 1.4222006 1.3776492 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17262 -11.17239 -11.16819 -11.16798 -11.15762 Alpha occ. eigenvalues -- -11.15762 -1.09900 -1.05385 -0.97648 -0.86593 Alpha occ. eigenvalues -- -0.75994 -0.75535 -0.66086 -0.63386 -0.60297 Alpha occ. eigenvalues -- -0.59556 -0.54871 -0.51605 -0.50739 -0.48288 Alpha occ. eigenvalues -- -0.46336 -0.37324 -0.35177 Alpha virt. eigenvalues -- 0.18365 0.19672 0.27885 0.29809 0.30482 Alpha virt. eigenvalues -- 0.30704 0.33669 0.35885 0.36290 0.36855 Alpha virt. eigenvalues -- 0.38328 0.39350 0.43966 0.51375 0.52704 Alpha virt. eigenvalues -- 0.60490 0.60505 0.86231 0.89314 0.93985 Alpha virt. eigenvalues -- 0.94990 0.97513 0.99921 1.01458 1.01999 Alpha virt. eigenvalues -- 1.08628 1.10564 1.12084 1.12150 1.12691 Alpha virt. eigenvalues -- 1.16561 1.19380 1.28795 1.31665 1.34272 Alpha virt. eigenvalues -- 1.36630 1.38629 1.39104 1.41124 1.41344 Alpha virt. eigenvalues -- 1.45483 1.47144 1.62026 1.64206 1.73407 Alpha virt. eigenvalues -- 1.73434 1.79850 1.99835 2.14854 2.23388 Alpha virt. eigenvalues -- 2.53130 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.269596 0.397897 0.545254 -0.054727 -0.051333 0.272528 2 H 0.397897 0.460041 -0.040744 0.002313 -0.002132 -0.040283 3 C 0.545254 -0.040744 5.194416 0.399771 0.396083 -0.079812 4 H -0.054727 0.002313 0.399771 0.468190 -0.021610 -0.001869 5 H -0.051333 -0.002132 0.396083 -0.021610 0.466471 0.002632 6 C 0.272528 -0.040283 -0.079812 -0.001869 0.002632 5.464790 7 H -0.048143 -0.000489 0.000972 0.000058 -0.000062 0.385486 8 H -0.047366 0.002133 0.001733 0.002199 0.000057 0.389217 9 C -0.081837 -0.000070 0.000816 0.000054 -0.000068 0.233800 10 H 0.000416 0.000190 0.000845 0.000054 -0.000009 -0.042642 11 H 0.000341 0.001576 0.000193 0.000004 0.000000 -0.050081 12 C 0.004569 -0.000063 -0.000035 -0.000002 0.000001 -0.081837 13 H -0.000063 0.000002 0.000000 0.000000 0.000000 -0.000070 14 C -0.000035 0.000000 0.000000 0.000000 0.000000 0.000816 15 H -0.000002 0.000000 0.000000 0.000000 0.000000 0.000054 16 H 0.000001 0.000000 0.000000 0.000000 0.000000 -0.000068 7 8 9 10 11 12 1 C -0.048143 -0.047366 -0.081837 0.000416 0.000341 0.004569 2 H -0.000489 0.002133 -0.000070 0.000190 0.001576 -0.000063 3 C 0.000972 0.001733 0.000816 0.000845 0.000193 -0.000035 4 H 0.000058 0.002199 0.000054 0.000054 0.000004 -0.000002 5 H -0.000062 0.000057 -0.000068 -0.000009 0.000000 0.000001 6 C 0.385486 0.389217 0.233800 -0.042642 -0.050081 -0.081837 7 H 0.512178 -0.022494 -0.050081 0.003072 -0.000959 0.000341 8 H -0.022494 0.487981 -0.042642 -0.001118 0.003072 0.000416 9 C -0.050081 -0.042642 5.464790 0.389217 0.385486 0.272528 10 H 0.003072 -0.001118 0.389217 0.487981 -0.022494 -0.047366 11 H -0.000959 0.003072 0.385486 -0.022494 0.512178 -0.048143 12 C 0.000341 0.000416 0.272528 -0.047366 -0.048143 5.269596 13 H 0.001576 0.000190 -0.040283 0.002133 -0.000489 0.397897 14 C 0.000193 0.000845 -0.079812 0.001733 0.000972 0.545254 15 H 0.000004 0.000054 -0.001869 0.002199 0.000058 -0.054727 16 H 0.000000 -0.000009 0.002632 0.000057 -0.000062 -0.051333 13 14 15 16 1 C -0.000063 -0.000035 -0.000002 0.000001 2 H 0.000002 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C -0.000070 0.000816 0.000054 -0.000068 7 H 0.001576 0.000193 0.000004 0.000000 8 H 0.000190 0.000845 0.000054 -0.000009 9 C -0.040283 -0.079812 -0.001869 0.002632 10 H 0.002133 0.001733 0.002199 0.000057 11 H -0.000489 0.000972 0.000058 -0.000062 12 C 0.397897 0.545254 -0.054727 -0.051333 13 H 0.460041 -0.040744 0.002313 -0.002132 14 C -0.040744 5.194416 0.399771 0.396083 15 H 0.002313 0.399771 0.468190 -0.021610 16 H -0.002132 0.396083 -0.021610 0.466471 Mulliken charges: 1 1 C -0.207093 2 H 0.219629 3 C -0.419491 4 H 0.205564 5 H 0.209971 6 C -0.452661 7 H 0.218351 8 H 0.225730 9 C -0.452661 10 H 0.225730 11 H 0.218351 12 C -0.207093 13 H 0.219629 14 C -0.419491 15 H 0.205564 16 H 0.209971 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012536 3 C -0.003956 6 C -0.008580 9 C -0.008580 12 C 0.012536 14 C -0.003956 Electronic spatial extent (au): = 894.8790 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.2027 Z= 0.0000 Tot= 0.2027 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.1938 YY= -37.1284 ZZ= -40.7065 XY= 0.0000 XZ= -1.8683 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1842 YY= 1.8812 ZZ= -1.6969 XY= 0.0000 XZ= -1.8683 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0850 ZZZ= 0.0000 XYY= 0.0000 XXY= 4.7983 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.7217 YYZ= 0.0000 XYZ= 5.0215 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -986.2037 YYYY= -120.6590 ZZZZ= -94.9234 XXXY= 0.0000 XXXZ= -41.5692 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -1.2314 ZZZY= 0.0000 XXYY= -185.2246 XXZZ= -198.6905 YYZZ= -33.6515 XXYZ= 0.0000 YYXZ= 1.9408 ZZXY= 0.0000 N-N= 2.132974691359D+02 E-N=-9.647756494130D+02 KE= 2.312827645044D+02 1|1| IMPERIAL COLLEGE-CHWS-284|FOpt|RHF|3-21G|C6H10|AM2912|19-Jan-2015 |0||# opt freq hf/3-21g geom=connectivity integral=grid=ultrafine||App 1||0,1|C,1.9260222717,-0.3463695943,-0.1485524951|H,2.1355572257,-1.23 62052957,-0.7180262114|C,2.8191735414,0.6188382868,-0.094864444|H,2.64 54779828,1.52089906,0.4626978738|H,3.7622319537,0.5469038826,-0.602397 3151|C,0.5753350187,-0.3064880038,0.5225913449|H,0.4637887265,-1.17268 82339,1.1694541031|H,0.4881321275,0.5794759869,1.1403819253|C,-0.57495 7119,-0.3106254941,-0.5203713934|H,-0.4887593684,0.5712905341,-1.14406 66766|H,-0.4624234838,-1.1809999802,-1.1614340079|C,-1.9256006985,-0.3 475588637,0.1510290079|H,-2.1341258374,-1.2338083583,0.7264348521|C,-2 .8198487228,0.6162526275,0.0908980534|H,-2.6471769341,1.5147656926,-0. 4726782491|H,-3.762826684,0.5466377635,0.598903642||Version=EM64W-G09R evD.01|State=1-A|HF=-231.6926022|RMSD=3.366e-009|RMSF=4.706e-005|Dipol e=0.0000453,-0.0797586,0.0002664|Quadrupole=-0.2270775,1.3985609,-1.17 14834,-0.0056742,-1.4221535,-0.0093927|PG=C01 [X(C6H10)]||@ CURIOUSER AND CURIOUSER -- ALICE, IN WONDERLAND Job cpu time: 0 days 0 hours 0 minutes 16.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 19 14:54:58 2015. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\app1.chk" ---- App1 ---- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.9260222717,-0.3463695943,-0.1485524951 H,0,2.1355572257,-1.2362052957,-0.7180262114 C,0,2.8191735414,0.6188382868,-0.094864444 H,0,2.6454779828,1.52089906,0.4626978738 H,0,3.7622319537,0.5469038826,-0.6023973151 C,0,0.5753350187,-0.3064880038,0.5225913449 H,0,0.4637887265,-1.1726882339,1.1694541031 H,0,0.4881321275,0.5794759869,1.1403819253 C,0,-0.574957119,-0.3106254941,-0.5203713934 H,0,-0.4887593684,0.5712905341,-1.1440666766 H,0,-0.4624234838,-1.1809999802,-1.1614340079 C,0,-1.9256006985,-0.3475588637,0.1510290079 H,0,-2.1341258374,-1.2338083583,0.7264348521 C,0,-2.8198487228,0.6162526275,0.0908980534 H,0,-2.6471769341,1.5147656926,-0.4726782491 H,0,-3.762826684,0.5466377635,0.598903642 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.077 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3161 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.5088 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0746 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.0734 calculate D2E/DX2 analytically ! ! R6 R(6,7) 1.0868 calculate D2E/DX2 analytically ! ! R7 R(6,8) 1.0836 calculate D2E/DX2 analytically ! ! R8 R(6,9) 1.5527 calculate D2E/DX2 analytically ! ! R9 R(9,10) 1.0836 calculate D2E/DX2 analytically ! ! R10 R(9,11) 1.0868 calculate D2E/DX2 analytically ! ! R11 R(9,12) 1.5088 calculate D2E/DX2 analytically ! ! R12 R(12,13) 1.077 calculate D2E/DX2 analytically ! ! R13 R(12,14) 1.3161 calculate D2E/DX2 analytically ! ! R14 R(14,15) 1.0746 calculate D2E/DX2 analytically ! ! R15 R(14,16) 1.0734 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 119.6988 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 115.5438 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 124.7489 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 121.809 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 121.8563 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 116.3343 calculate D2E/DX2 analytically ! ! A7 A(1,6,7) 109.6073 calculate D2E/DX2 analytically ! ! A8 A(1,6,8) 110.32 calculate D2E/DX2 analytically ! ! A9 A(1,6,9) 111.367 calculate D2E/DX2 analytically ! ! A10 A(7,6,8) 107.7007 calculate D2E/DX2 analytically ! ! A11 A(7,6,9) 108.7614 calculate D2E/DX2 analytically ! ! A12 A(8,6,9) 108.9966 calculate D2E/DX2 analytically ! ! A13 A(6,9,10) 108.9966 calculate D2E/DX2 analytically ! ! A14 A(6,9,11) 108.7614 calculate D2E/DX2 analytically ! ! A15 A(6,9,12) 111.367 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 107.7007 calculate D2E/DX2 analytically ! ! A17 A(10,9,12) 110.32 calculate D2E/DX2 analytically ! ! A18 A(11,9,12) 109.6073 calculate D2E/DX2 analytically ! ! A19 A(9,12,13) 115.5438 calculate D2E/DX2 analytically ! ! A20 A(9,12,14) 124.7489 calculate D2E/DX2 analytically ! ! A21 A(13,12,14) 119.6988 calculate D2E/DX2 analytically ! ! A22 A(12,14,15) 121.809 calculate D2E/DX2 analytically ! ! A23 A(12,14,16) 121.8563 calculate D2E/DX2 analytically ! ! A24 A(15,14,16) 116.3343 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 179.9876 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -0.2396 calculate D2E/DX2 analytically ! ! D3 D(6,1,3,4) 1.0947 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,5) -179.1325 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,7) 56.549 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,8) 174.9796 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,9) -63.8484 calculate D2E/DX2 analytically ! ! D8 D(3,1,6,7) -124.5169 calculate D2E/DX2 analytically ! ! D9 D(3,1,6,8) -6.0863 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,9) 115.0858 calculate D2E/DX2 analytically ! ! D11 D(1,6,9,10) -61.1909 calculate D2E/DX2 analytically ! ! D12 D(1,6,9,11) 55.9732 calculate D2E/DX2 analytically ! ! D13 D(1,6,9,12) 176.8672 calculate D2E/DX2 analytically ! ! D14 D(7,6,9,10) 177.915 calculate D2E/DX2 analytically ! ! D15 D(7,6,9,11) -64.9209 calculate D2E/DX2 analytically ! ! D16 D(7,6,9,12) 55.9732 calculate D2E/DX2 analytically ! ! D17 D(8,6,9,10) 60.7509 calculate D2E/DX2 analytically ! ! D18 D(8,6,9,11) 177.915 calculate D2E/DX2 analytically ! ! D19 D(8,6,9,12) -61.1909 calculate D2E/DX2 analytically ! ! D20 D(6,9,12,13) -63.8484 calculate D2E/DX2 analytically ! ! D21 D(6,9,12,14) 115.0858 calculate D2E/DX2 analytically ! ! D22 D(10,9,12,13) 174.9796 calculate D2E/DX2 analytically ! ! D23 D(10,9,12,14) -6.0863 calculate D2E/DX2 analytically ! ! D24 D(11,9,12,13) 56.549 calculate D2E/DX2 analytically ! ! D25 D(11,9,12,14) -124.5169 calculate D2E/DX2 analytically ! ! D26 D(9,12,14,15) 1.0947 calculate D2E/DX2 analytically ! ! D27 D(9,12,14,16) -179.1325 calculate D2E/DX2 analytically ! ! D28 D(13,12,14,15) 179.9876 calculate D2E/DX2 analytically ! ! D29 D(13,12,14,16) -0.2396 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.926022 -0.346370 -0.148552 2 1 0 2.135557 -1.236205 -0.718026 3 6 0 2.819174 0.618838 -0.094864 4 1 0 2.645478 1.520899 0.462698 5 1 0 3.762232 0.546904 -0.602397 6 6 0 0.575335 -0.306488 0.522591 7 1 0 0.463789 -1.172688 1.169454 8 1 0 0.488132 0.579476 1.140382 9 6 0 -0.574957 -0.310625 -0.520371 10 1 0 -0.488759 0.571291 -1.144067 11 1 0 -0.462423 -1.181000 -1.161434 12 6 0 -1.925601 -0.347559 0.151029 13 1 0 -2.134126 -1.233808 0.726435 14 6 0 -2.819849 0.616253 0.090898 15 1 0 -2.647177 1.514766 -0.472678 16 1 0 -3.762827 0.546638 0.598904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077039 0.000000 3 C 1.316141 2.072884 0.000000 4 H 2.092352 3.042327 1.074597 0.000000 5 H 2.091788 2.416386 1.073370 1.824893 0.000000 6 C 1.508768 2.199500 2.504454 2.761960 3.485712 7 H 2.134964 2.522187 3.218059 3.537610 4.120216 8 H 2.141511 3.076425 2.638397 2.449423 3.709187 9 C 2.528720 2.871002 3.544726 3.833029 4.421911 10 H 2.768451 3.214901 3.470664 3.647861 4.285432 11 H 2.725291 2.636126 3.891769 4.426863 4.598466 12 C 3.863256 4.247111 4.848430 4.948033 5.806820 13 H 4.247111 4.507401 5.351823 5.522914 6.301092 14 C 4.848430 5.351823 5.642082 5.552154 6.618856 15 H 4.948033 5.522914 5.552154 5.374678 6.483371 16 H 5.806820 6.301092 6.618856 6.483371 7.620343 6 7 8 9 10 6 C 0.000000 7 H 1.086820 0.000000 8 H 1.083606 1.752574 0.000000 9 C 1.552727 2.162789 2.163456 0.000000 10 H 2.163456 3.049785 2.484570 1.083606 0.000000 11 H 2.162789 2.508182 3.049785 1.086820 1.752574 12 C 2.528720 2.725291 2.768451 1.508768 2.141511 13 H 2.871002 2.636126 3.214901 2.199500 3.076425 14 C 3.544726 3.891769 3.470664 2.504454 2.638397 15 H 3.833029 4.426863 3.647861 2.761960 2.449423 16 H 4.421911 4.598466 4.285432 3.485712 3.709187 11 12 13 14 15 11 H 0.000000 12 C 2.134964 0.000000 13 H 2.522187 1.077039 0.000000 14 C 3.218059 1.316141 2.072884 0.000000 15 H 3.537610 2.092352 3.042327 1.074597 0.000000 16 H 4.120216 2.091788 2.416386 1.073370 1.824893 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.929622 -0.346978 -0.088011 2 1 0 2.156885 -1.235026 -0.653463 3 6 0 2.821040 0.617537 -0.002496 4 1 0 2.629985 1.517829 0.552240 5 1 0 3.779842 0.546762 -0.479793 6 6 0 0.558143 -0.308571 0.539644 7 1 0 0.425529 -1.176863 1.179690 8 1 0 0.451600 0.575374 1.157294 9 6 0 -0.558143 -0.308571 -0.539644 10 1 0 -0.451600 0.575374 -1.157294 11 1 0 -0.425529 -1.176863 -1.179690 12 6 0 -1.929622 -0.346979 0.088011 13 1 0 -2.156885 -1.235026 0.653463 14 6 0 -2.821040 0.617537 0.002496 15 1 0 -2.629985 1.517829 -0.552240 16 1 0 -3.779842 0.546762 0.479793 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4120092 1.4222006 1.3776492 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.2974691359 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: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\app1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 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 1 cycles NFock= 1 Conv=0.58D-09 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4697680. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 1.81D+01 2.42D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 1.09D+00 1.86D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.84D-01 1.83D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 7.03D-03 1.77D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 5.87D-04 4.98D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 2.65D-05 8.10D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.67D-07 1.21D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 2.30D-08 3.37D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 9.31D-10 6.79D-06. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 1.07D-11 1.20D-06. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 2.08D-13 1.52D-07. InvSVY: IOpt=1 It= 1 EMax= 2.22D-15 Solved reduced A of dimension 30 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.85D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698048. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.54D-02 3.52D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.39D-03 7.81D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.38D-05 5.72D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.09D-07 4.49D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.53D-10 3.36D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.57D-12 2.34D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.06D-14 1.17D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 292 with 51 vectors. Isotropic polarizability for W= 0.000000 57.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** 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 5.269596 0.397897 0.545254 -0.054727 -0.051333 0.272528 2 H 0.397897 0.460041 -0.040744 0.002313 -0.002132 -0.040283 3 C 0.545254 -0.040744 5.194416 0.399771 0.396083 -0.079812 4 H -0.054727 0.002313 0.399771 0.468190 -0.021610 -0.001869 5 H -0.051333 -0.002132 0.396083 -0.021610 0.466471 0.002632 6 C 0.272528 -0.040283 -0.079812 -0.001869 0.002632 5.464790 7 H -0.048143 -0.000489 0.000972 0.000058 -0.000062 0.385486 8 H -0.047366 0.002133 0.001733 0.002199 0.000057 0.389217 9 C -0.081837 -0.000070 0.000816 0.000054 -0.000068 0.233800 10 H 0.000416 0.000190 0.000845 0.000054 -0.000009 -0.042642 11 H 0.000341 0.001576 0.000193 0.000004 0.000000 -0.050081 12 C 0.004569 -0.000063 -0.000035 -0.000002 0.000001 -0.081837 13 H -0.000063 0.000002 0.000000 0.000000 0.000000 -0.000070 14 C -0.000035 0.000000 0.000000 0.000000 0.000000 0.000816 15 H -0.000002 0.000000 0.000000 0.000000 0.000000 0.000054 16 H 0.000001 0.000000 0.000000 0.000000 0.000000 -0.000068 7 8 9 10 11 12 1 C -0.048143 -0.047366 -0.081837 0.000416 0.000341 0.004569 2 H -0.000489 0.002133 -0.000070 0.000190 0.001576 -0.000063 3 C 0.000972 0.001733 0.000816 0.000845 0.000193 -0.000035 4 H 0.000058 0.002199 0.000054 0.000054 0.000004 -0.000002 5 H -0.000062 0.000057 -0.000068 -0.000009 0.000000 0.000001 6 C 0.385486 0.389217 0.233800 -0.042642 -0.050081 -0.081837 7 H 0.512178 -0.022494 -0.050081 0.003072 -0.000959 0.000341 8 H -0.022494 0.487981 -0.042642 -0.001118 0.003072 0.000416 9 C -0.050081 -0.042642 5.464790 0.389217 0.385486 0.272528 10 H 0.003072 -0.001118 0.389217 0.487981 -0.022494 -0.047366 11 H -0.000959 0.003072 0.385486 -0.022494 0.512178 -0.048143 12 C 0.000341 0.000416 0.272528 -0.047366 -0.048143 5.269596 13 H 0.001576 0.000190 -0.040283 0.002133 -0.000489 0.397897 14 C 0.000193 0.000845 -0.079812 0.001733 0.000972 0.545254 15 H 0.000004 0.000054 -0.001869 0.002199 0.000058 -0.054727 16 H 0.000000 -0.000009 0.002632 0.000057 -0.000062 -0.051333 13 14 15 16 1 C -0.000063 -0.000035 -0.000002 0.000001 2 H 0.000002 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C -0.000070 0.000816 0.000054 -0.000068 7 H 0.001576 0.000193 0.000004 0.000000 8 H 0.000190 0.000845 0.000054 -0.000009 9 C -0.040283 -0.079812 -0.001869 0.002632 10 H 0.002133 0.001733 0.002199 0.000057 11 H -0.000489 0.000972 0.000058 -0.000062 12 C 0.397897 0.545254 -0.054727 -0.051333 13 H 0.460041 -0.040744 0.002313 -0.002132 14 C -0.040744 5.194416 0.399771 0.396083 15 H 0.002313 0.399771 0.468190 -0.021610 16 H -0.002132 0.396083 -0.021610 0.466471 Mulliken charges: 1 1 C -0.207093 2 H 0.219629 3 C -0.419491 4 H 0.205564 5 H 0.209971 6 C -0.452661 7 H 0.218351 8 H 0.225730 9 C -0.452661 10 H 0.225730 11 H 0.218351 12 C -0.207093 13 H 0.219629 14 C -0.419491 15 H 0.205564 16 H 0.209971 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012536 3 C -0.003956 6 C -0.008580 9 C -0.008580 12 C 0.012536 14 C -0.003956 APT charges: 1 1 C 0.028419 2 H 0.010087 3 C -0.144718 4 H 0.036704 5 H 0.031535 6 C 0.079406 7 H -0.023754 8 H -0.017679 9 C 0.079406 10 H -0.017679 11 H -0.023754 12 C 0.028419 13 H 0.010087 14 C -0.144718 15 H 0.036704 16 H 0.031535 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.038506 3 C -0.076479 6 C 0.037973 9 C 0.037973 12 C 0.038506 14 C -0.076479 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= -198.6906 YYZZ= -33.6515 XXYZ= 0.0000 YYXZ= 1.9408 ZZXY= 0.0000 N-N= 2.132974691359D+02 E-N=-9.647756493148D+02 KE= 2.312827644683D+02 Exact polarizability: 77.805 0.000 58.039 -5.623 0.000 36.492 Approx polarizability: 54.883 0.000 54.244 -4.589 0.000 32.485 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -3.0678 -1.3149 -0.0004 0.0003 0.0006 6.7246 Low frequencies --- 76.5912 98.5626 109.2555 Diagonal vibrational polarizability: 1.7072373 1.5888306 3.7441997 Diagonal vibrational hyperpolarizability: 0.0000785 -35.0846111 0.0000621 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 76.5911 98.5626 109.2554 Red. masses -- 2.8493 2.0370 2.4971 Frc consts -- 0.0098 0.0117 0.0176 IR Inten -- 0.0143 0.0035 0.1356 Raman Activ -- 10.7426 6.9748 2.7191 Depolar (P) -- 0.7331 0.7498 0.7500 Depolar (U) -- 0.8460 0.8570 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.06 0.00 -0.07 0.13 -0.03 0.08 -0.03 2 1 0.16 -0.05 0.18 0.02 -0.22 0.38 -0.08 0.09 -0.08 3 6 -0.17 0.16 -0.06 0.00 -0.04 -0.10 0.08 -0.04 0.12 4 1 -0.34 0.19 -0.17 -0.02 0.11 -0.35 0.14 -0.06 0.18 5 1 -0.16 0.27 -0.04 0.02 -0.18 -0.04 0.11 -0.12 0.20 6 6 -0.02 -0.14 0.02 -0.04 0.11 0.04 -0.06 0.16 -0.10 7 1 0.00 -0.18 -0.02 -0.15 0.17 0.10 -0.02 0.30 0.10 8 1 -0.10 -0.17 0.05 -0.01 0.17 -0.04 -0.12 0.29 -0.30 9 6 0.02 -0.14 -0.02 0.04 0.11 -0.04 -0.06 -0.16 -0.10 10 1 0.10 -0.17 -0.05 0.01 0.17 0.04 -0.12 -0.29 -0.30 11 1 0.00 -0.18 0.02 0.15 0.17 -0.10 -0.02 -0.30 0.10 12 6 0.00 -0.02 -0.06 0.00 -0.07 -0.13 -0.03 -0.08 -0.03 13 1 -0.16 -0.05 -0.18 -0.02 -0.22 -0.38 -0.08 -0.09 -0.08 14 6 0.17 0.16 0.06 0.00 -0.04 0.10 0.08 0.04 0.12 15 1 0.34 0.19 0.17 0.02 0.11 0.35 0.14 0.06 0.18 16 1 0.16 0.27 0.04 -0.02 -0.18 0.04 0.11 0.12 0.20 4 5 6 A A A Frequencies -- 245.5359 376.8573 467.8670 Red. masses -- 1.8923 2.7010 1.9807 Frc consts -- 0.0672 0.2260 0.2555 IR Inten -- 0.3162 0.0639 0.0030 Raman Activ -- 3.0098 9.6086 5.3022 Depolar (P) -- 0.7500 0.4959 0.3642 Depolar (U) -- 0.8571 0.6630 0.5340 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.08 0.07 0.19 0.01 0.02 -0.03 0.10 0.09 2 1 0.26 -0.19 0.32 0.36 -0.09 0.23 -0.12 0.14 -0.01 3 6 -0.04 0.03 0.05 0.15 0.06 -0.01 0.09 0.01 -0.05 4 1 -0.26 0.13 -0.18 0.03 0.17 -0.23 0.38 0.04 -0.01 5 1 0.07 0.02 0.28 0.24 -0.01 0.18 -0.03 -0.16 -0.28 6 6 -0.02 -0.02 -0.14 0.09 -0.06 -0.06 -0.05 -0.08 0.08 7 1 -0.11 0.00 -0.12 0.17 -0.08 -0.06 -0.01 -0.21 -0.09 8 1 -0.04 -0.01 -0.15 0.09 -0.09 -0.01 -0.21 -0.19 0.20 9 6 -0.02 0.02 -0.14 -0.09 -0.06 0.06 0.05 -0.08 -0.08 10 1 -0.04 0.01 -0.15 -0.09 -0.09 0.01 0.21 -0.19 -0.20 11 1 -0.11 0.00 -0.12 -0.17 -0.08 0.06 0.01 -0.21 0.09 12 6 0.07 0.08 0.07 -0.19 0.01 -0.02 0.03 0.10 -0.09 13 1 0.26 0.19 0.32 -0.36 -0.09 -0.23 0.12 0.14 0.01 14 6 -0.04 -0.03 0.05 -0.15 0.06 0.01 -0.09 0.01 0.05 15 1 -0.26 -0.13 -0.18 -0.03 0.17 0.23 -0.38 0.04 0.01 16 1 0.07 -0.02 0.28 -0.24 -0.01 -0.18 0.03 -0.16 0.28 7 8 9 A A A Frequencies -- 478.4386 688.4678 741.1729 Red. masses -- 1.8387 1.5081 1.4857 Frc consts -- 0.2480 0.4211 0.4809 IR Inten -- 1.4738 7.3699 28.3369 Raman Activ -- 0.2325 15.0067 7.1727 Depolar (P) -- 0.7500 0.5223 0.7500 Depolar (U) -- 0.8571 0.6862 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.10 0.07 0.10 -0.07 0.06 0.05 -0.04 0.11 2 1 0.00 0.04 0.18 0.00 0.07 -0.20 -0.03 0.11 -0.15 3 6 0.10 0.00 -0.03 0.02 0.03 -0.01 0.01 0.02 -0.01 4 1 0.28 0.14 -0.20 0.07 -0.13 0.26 0.18 -0.10 0.24 5 1 0.09 -0.27 -0.02 -0.13 0.30 -0.37 -0.19 0.19 -0.44 6 6 -0.09 -0.04 -0.03 0.03 0.00 0.05 -0.03 -0.01 -0.06 7 1 -0.03 -0.20 -0.23 -0.09 0.13 0.20 -0.21 0.06 0.00 8 1 -0.22 -0.19 0.17 0.07 0.13 -0.12 -0.08 0.04 -0.14 9 6 -0.09 0.04 -0.03 -0.03 0.00 -0.05 -0.03 0.01 -0.06 10 1 -0.22 0.19 0.17 -0.07 0.13 0.12 -0.08 -0.04 -0.14 11 1 -0.03 0.20 -0.23 0.09 0.13 -0.20 -0.21 -0.06 0.00 12 6 -0.03 -0.10 0.07 -0.10 -0.07 -0.06 0.05 0.04 0.11 13 1 0.00 -0.04 0.18 0.00 0.07 0.20 -0.03 -0.11 -0.15 14 6 0.10 0.00 -0.03 -0.02 0.03 0.01 0.01 -0.02 -0.01 15 1 0.28 -0.14 -0.20 -0.07 -0.13 -0.26 0.18 0.10 0.24 16 1 0.09 0.27 -0.02 0.13 0.30 0.37 -0.19 -0.19 -0.44 10 11 12 A A A Frequencies -- 859.5156 971.8202 1032.5057 Red. masses -- 1.2353 3.2584 2.0682 Frc consts -- 0.5377 1.8131 1.2991 IR Inten -- 0.7578 0.3403 0.4129 Raman Activ -- 0.3434 0.5488 7.5620 Depolar (P) -- 0.0199 0.7500 0.2214 Depolar (U) -- 0.0390 0.8571 0.3625 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.04 0.01 -0.12 0.05 0.10 0.04 -0.01 -0.09 2 1 -0.06 -0.04 -0.01 -0.13 0.06 0.09 -0.09 -0.07 -0.04 3 6 0.00 -0.01 -0.01 -0.12 -0.04 0.03 0.07 0.01 -0.05 4 1 -0.11 -0.07 0.05 0.18 0.05 -0.02 -0.27 -0.10 0.01 5 1 -0.01 0.15 -0.04 -0.24 -0.35 -0.15 0.27 0.26 0.31 6 6 0.02 0.08 0.01 0.22 0.03 -0.11 -0.13 -0.01 0.12 7 1 -0.09 -0.21 -0.40 0.26 -0.04 -0.20 -0.17 0.00 0.12 8 1 0.12 -0.20 0.42 0.12 -0.04 -0.03 -0.27 0.02 0.05 9 6 -0.02 0.08 -0.01 0.22 -0.03 -0.11 0.13 -0.01 -0.12 10 1 -0.12 -0.20 -0.42 0.12 0.04 -0.03 0.27 0.02 -0.05 11 1 0.09 -0.21 0.40 0.26 0.04 -0.20 0.17 0.00 -0.12 12 6 -0.03 -0.04 -0.01 -0.12 -0.05 0.10 -0.04 -0.01 0.09 13 1 0.06 -0.04 0.01 -0.13 -0.06 0.09 0.09 -0.07 0.04 14 6 0.00 -0.01 0.01 -0.12 0.04 0.03 -0.07 0.01 0.05 15 1 0.11 -0.07 -0.05 0.18 -0.05 -0.02 0.27 -0.10 -0.01 16 1 0.01 0.15 0.04 -0.24 0.35 -0.15 -0.27 0.26 -0.31 13 14 15 A A A Frequencies -- 1062.7681 1069.3376 1112.4115 Red. masses -- 3.5464 1.2853 1.2391 Frc consts -- 2.3600 0.8659 0.9034 IR Inten -- 4.9913 7.3864 122.1939 Raman Activ -- 26.7666 0.1164 0.5379 Depolar (P) -- 0.4479 0.7500 0.7500 Depolar (U) -- 0.6186 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.03 -0.01 -0.01 0.00 -0.02 0.00 0.00 0.01 2 1 -0.15 -0.04 0.08 0.25 0.11 -0.09 0.06 -0.10 0.19 3 6 -0.03 -0.01 -0.01 -0.03 0.04 0.02 -0.04 0.04 -0.09 4 1 -0.09 -0.02 -0.02 0.27 0.15 -0.07 0.20 -0.26 0.48 5 1 0.08 -0.11 0.24 -0.04 -0.31 0.04 0.13 -0.12 0.27 6 6 0.23 -0.01 0.24 -0.01 -0.10 0.01 0.00 0.00 0.00 7 1 0.36 -0.01 0.27 -0.15 0.11 0.26 0.00 -0.01 -0.02 8 1 0.19 0.04 0.17 0.22 0.10 -0.22 -0.02 0.00 0.00 9 6 -0.23 -0.01 -0.24 -0.01 0.10 0.01 0.00 0.00 0.00 10 1 -0.19 0.04 -0.17 0.22 -0.10 -0.22 -0.02 0.00 0.00 11 1 -0.36 -0.01 -0.27 -0.15 -0.11 0.26 0.00 0.01 -0.02 12 6 0.05 0.03 0.01 -0.01 0.00 -0.02 0.00 0.00 0.01 13 1 0.15 -0.04 -0.08 0.25 -0.11 -0.09 0.06 0.10 0.19 14 6 0.03 -0.01 0.01 -0.03 -0.04 0.02 -0.04 -0.04 -0.09 15 1 0.09 -0.02 0.02 0.27 -0.15 -0.07 0.20 0.26 0.48 16 1 -0.08 -0.11 -0.24 -0.04 0.31 0.04 0.13 0.12 0.27 16 17 18 A A A Frequencies -- 1112.7268 1160.4732 1167.1774 Red. masses -- 1.2409 1.1655 1.2165 Frc consts -- 0.9052 0.9247 0.9764 IR Inten -- 25.9522 1.1295 4.4936 Raman Activ -- 2.4423 6.0063 2.1077 Depolar (P) -- 0.7098 0.7464 0.7500 Depolar (U) -- 0.8303 0.8548 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.01 -0.04 0.04 -0.04 0.03 -0.03 0.07 2 1 -0.10 0.09 -0.19 0.04 -0.24 0.44 -0.25 0.23 -0.45 3 6 0.04 -0.04 0.08 0.03 -0.03 0.02 -0.01 0.02 -0.05 4 1 -0.24 0.24 -0.48 -0.07 -0.12 0.13 -0.08 0.04 -0.10 5 1 -0.11 0.15 -0.24 -0.09 0.27 -0.26 0.16 -0.13 0.33 6 6 0.00 0.00 0.02 0.01 0.00 -0.01 0.01 0.01 -0.01 7 1 0.02 0.01 0.04 0.17 -0.01 0.00 -0.05 0.00 -0.02 8 1 0.00 0.00 0.01 -0.14 0.00 -0.04 -0.03 -0.01 0.02 9 6 0.00 0.00 -0.02 -0.01 0.00 0.01 0.01 -0.01 -0.01 10 1 0.00 0.00 -0.01 0.14 0.00 0.04 -0.03 0.01 0.02 11 1 -0.02 0.01 -0.04 -0.17 -0.01 0.00 -0.05 0.00 -0.02 12 6 0.00 0.01 0.01 0.04 0.04 0.04 0.03 0.03 0.07 13 1 0.10 0.09 0.19 -0.04 -0.24 -0.44 -0.25 -0.23 -0.45 14 6 -0.04 -0.04 -0.08 -0.03 -0.03 -0.02 -0.01 -0.02 -0.05 15 1 0.24 0.24 0.48 0.07 -0.12 -0.13 -0.08 -0.04 -0.10 16 1 0.11 0.15 0.24 0.09 0.27 0.26 0.16 0.13 0.33 19 20 21 A A A Frequencies -- 1205.1548 1293.8868 1379.9430 Red. masses -- 1.4972 1.8857 1.3472 Frc consts -- 1.2812 1.8600 1.5115 IR Inten -- 0.3537 3.6186 0.4541 Raman Activ -- 8.8799 4.1849 3.9866 Depolar (P) -- 0.3602 0.7500 0.5749 Depolar (U) -- 0.5296 0.8571 0.7301 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.10 -0.08 0.08 0.04 0.07 -0.05 -0.03 2 1 -0.41 0.06 -0.13 -0.29 -0.04 0.15 0.09 -0.01 -0.09 3 6 0.02 -0.02 -0.05 0.07 -0.02 -0.04 -0.05 0.01 0.02 4 1 -0.24 -0.12 0.04 -0.25 -0.11 0.02 0.10 0.05 -0.01 5 1 0.13 0.16 0.16 0.15 0.28 0.10 -0.11 -0.19 -0.06 6 6 0.03 0.00 -0.08 0.05 -0.13 -0.02 -0.02 0.06 0.03 7 1 0.31 0.00 -0.02 -0.12 0.07 0.20 0.40 -0.03 -0.01 8 1 -0.21 -0.02 -0.10 0.07 0.08 -0.31 -0.49 -0.01 0.05 9 6 -0.03 0.00 0.08 0.05 0.13 -0.02 0.02 0.06 -0.03 10 1 0.21 -0.02 0.10 0.07 -0.08 -0.31 0.49 -0.01 -0.05 11 1 -0.31 0.00 0.02 -0.12 -0.07 0.20 -0.40 -0.03 0.01 12 6 0.01 0.01 -0.10 -0.08 -0.08 0.04 -0.07 -0.05 0.03 13 1 0.41 0.06 0.13 -0.29 0.04 0.15 -0.09 -0.01 0.09 14 6 -0.02 -0.02 0.05 0.07 0.02 -0.04 0.05 0.01 -0.02 15 1 0.24 -0.12 -0.04 -0.25 0.11 0.02 -0.10 0.05 0.01 16 1 -0.13 0.16 -0.16 0.15 -0.28 0.10 0.11 -0.19 0.06 22 23 24 A A A Frequencies -- 1429.2764 1443.4324 1465.6691 Red. masses -- 1.2780 1.1024 1.2705 Frc consts -- 1.5382 1.3532 1.6081 IR Inten -- 0.1571 0.0114 0.2580 Raman Activ -- 4.2875 48.8914 23.1583 Depolar (P) -- 0.7500 0.7500 0.1796 Depolar (U) -- 0.8571 0.8571 0.3045 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.05 -0.02 -0.01 -0.01 -0.01 0.06 0.04 2 1 0.13 0.10 -0.05 -0.19 -0.10 0.06 0.53 0.29 -0.10 3 6 0.01 -0.02 -0.02 0.02 0.03 0.01 -0.01 -0.08 -0.04 4 1 -0.06 -0.06 0.03 0.11 0.07 -0.01 -0.27 -0.18 0.03 5 1 0.02 0.08 -0.01 0.04 0.08 0.02 0.00 -0.01 -0.01 6 6 -0.08 0.00 -0.04 -0.01 0.04 -0.01 0.00 0.01 0.01 7 1 0.51 0.01 0.11 -0.33 0.00 -0.15 0.03 0.00 0.00 8 1 0.41 -0.02 0.07 0.51 -0.02 0.17 -0.05 0.01 0.01 9 6 -0.08 0.00 -0.04 -0.01 -0.04 -0.01 0.00 0.01 -0.01 10 1 0.41 0.02 0.07 0.51 0.02 0.17 0.05 0.01 -0.01 11 1 0.51 -0.01 0.11 -0.33 0.00 -0.15 -0.03 0.00 0.00 12 6 -0.01 -0.01 0.05 -0.02 0.01 -0.01 0.01 0.06 -0.04 13 1 0.13 -0.10 -0.05 -0.19 0.10 0.06 -0.53 0.29 0.10 14 6 0.01 0.02 -0.02 0.02 -0.03 0.01 0.01 -0.08 0.04 15 1 -0.06 0.06 0.03 0.11 -0.07 -0.01 0.27 -0.18 -0.03 16 1 0.02 -0.08 -0.01 0.04 -0.08 0.02 0.00 -0.01 0.01 25 26 27 A A A Frequencies -- 1473.8429 1497.5372 1613.6636 Red. masses -- 1.2565 1.3141 1.1779 Frc consts -- 1.6081 1.7363 1.8071 IR Inten -- 0.7593 2.2500 2.8212 Raman Activ -- 3.0876 11.8609 25.9383 Depolar (P) -- 0.7500 0.5590 0.3637 Depolar (U) -- 0.8571 0.7171 0.5334 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.06 0.02 0.00 -0.01 0.01 -0.07 -0.05 0.01 2 1 0.48 0.25 -0.07 0.03 0.01 -0.01 0.18 0.06 -0.06 3 6 0.00 -0.06 -0.03 0.00 0.00 0.00 0.00 -0.02 -0.01 4 1 -0.23 -0.15 0.02 0.04 0.00 0.02 0.38 0.14 -0.11 5 1 0.02 0.01 0.01 0.01 0.06 0.00 0.13 0.43 0.16 6 6 0.02 0.03 0.01 -0.12 0.00 0.00 0.01 0.01 0.01 7 1 -0.31 0.00 -0.10 0.48 0.02 0.16 0.07 -0.09 -0.12 8 1 0.08 -0.01 0.09 0.44 -0.04 0.16 -0.07 0.08 -0.10 9 6 0.02 -0.03 0.01 0.12 0.00 0.00 -0.01 0.01 -0.01 10 1 0.08 0.01 0.09 -0.44 -0.04 -0.16 0.07 0.08 0.10 11 1 -0.31 0.00 -0.10 -0.48 0.02 -0.16 -0.07 -0.09 0.12 12 6 -0.03 -0.06 0.02 0.00 -0.01 -0.01 0.07 -0.05 -0.01 13 1 0.48 -0.25 -0.07 -0.03 0.01 0.01 -0.18 0.06 0.06 14 6 0.00 0.06 -0.03 0.00 0.00 0.00 0.00 -0.02 0.01 15 1 -0.23 0.15 0.02 -0.04 0.00 -0.02 -0.38 0.14 0.11 16 1 0.02 -0.01 0.01 -0.01 0.06 0.00 -0.13 0.43 -0.16 28 29 30 A A A Frequencies -- 1616.4291 1646.4638 1655.8187 Red. masses -- 1.1780 1.0885 1.0990 Frc consts -- 1.8135 1.7385 1.7753 IR Inten -- 0.0533 2.9755 11.4068 Raman Activ -- 12.7386 21.4843 0.8830 Depolar (P) -- 0.7500 0.7445 0.7500 Depolar (U) -- 0.8571 0.8535 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.04 -0.01 -0.02 -0.01 0.00 -0.01 -0.01 0.00 2 1 -0.18 -0.06 0.06 0.05 0.01 0.00 0.02 0.00 0.01 3 6 0.01 0.02 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 4 1 -0.39 -0.14 0.11 0.10 0.03 -0.02 0.07 0.02 -0.01 5 1 -0.13 -0.44 -0.17 0.03 0.11 0.04 0.02 0.08 0.03 6 6 -0.02 -0.01 -0.01 0.03 0.00 -0.05 0.02 0.00 -0.06 7 1 -0.05 0.06 0.08 -0.09 0.30 0.36 -0.07 0.31 0.37 8 1 0.10 -0.05 0.08 -0.14 -0.29 0.37 -0.12 -0.30 0.37 9 6 -0.02 0.01 -0.01 -0.03 0.00 0.05 0.02 0.00 -0.06 10 1 0.10 0.05 0.08 0.14 -0.29 -0.37 -0.12 0.30 0.37 11 1 -0.05 -0.06 0.08 0.09 0.30 -0.36 -0.07 -0.31 0.37 12 6 0.07 -0.04 -0.01 0.02 -0.01 0.00 -0.01 0.01 0.00 13 1 -0.18 0.06 0.06 -0.05 0.01 0.00 0.02 0.00 0.01 14 6 0.01 -0.02 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 15 1 -0.39 0.14 0.11 -0.10 0.03 0.02 0.07 -0.02 -0.01 16 1 -0.13 0.44 -0.17 -0.03 0.11 -0.04 0.02 -0.08 0.03 31 32 33 A A A Frequencies -- 1855.8682 1858.0371 3192.3285 Red. masses -- 3.9968 4.0657 1.0607 Frc consts -- 8.1107 8.2698 6.3688 IR Inten -- 6.4138 10.1723 9.1144 Raman Activ -- 46.1651 7.1626 130.0101 Depolar (P) -- 0.1044 0.7500 0.1052 Depolar (U) -- 0.1891 0.8571 0.1904 Atom AN X Y Z X Y Z X Y Z 1 6 -0.21 -0.18 0.01 0.21 0.18 -0.01 0.00 0.00 0.00 2 1 0.26 -0.02 -0.13 -0.26 0.02 0.13 0.00 -0.02 -0.01 3 6 0.17 0.18 0.01 -0.17 -0.18 -0.01 0.00 0.00 0.00 4 1 -0.34 0.02 0.16 0.33 -0.02 -0.16 0.00 0.01 0.00 5 1 0.08 -0.27 -0.18 -0.08 0.27 0.18 0.00 0.00 0.00 6 6 0.02 0.02 0.00 -0.04 -0.02 0.00 -0.01 -0.02 0.04 7 1 0.12 -0.01 -0.02 -0.09 0.01 0.02 0.08 0.51 -0.36 8 1 -0.09 -0.02 0.03 0.13 0.02 -0.01 0.03 -0.27 -0.17 9 6 -0.02 0.02 0.00 -0.04 0.02 0.00 0.01 -0.02 -0.04 10 1 0.09 -0.02 -0.03 0.13 -0.02 -0.01 -0.03 -0.27 0.17 11 1 -0.12 -0.01 0.02 -0.09 -0.01 0.02 -0.08 0.51 0.36 12 6 0.21 -0.18 -0.01 0.21 -0.18 -0.01 0.00 0.00 0.00 13 1 -0.26 -0.02 0.13 -0.26 -0.02 0.13 0.00 -0.02 0.01 14 6 -0.17 0.18 -0.01 -0.17 0.18 -0.01 0.00 0.00 0.00 15 1 0.34 0.02 -0.16 0.33 0.02 -0.16 0.00 0.01 0.00 16 1 -0.08 -0.27 0.18 -0.08 -0.27 0.18 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 3194.6913 3238.6359 3258.7870 Red. masses -- 1.0683 1.0922 1.1004 Frc consts -- 6.4238 6.7494 6.8852 IR Inten -- 40.7653 6.8420 17.0676 Raman Activ -- 51.3166 74.8909 9.7893 Depolar (P) -- 0.7500 0.7500 0.2223 Depolar (U) -- 0.8571 0.8571 0.3637 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.01 2 1 0.00 -0.01 0.00 0.02 -0.07 -0.04 0.03 -0.13 -0.08 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.01 0.00 0.01 -0.02 -0.01 0.01 -0.02 -0.02 5 1 0.00 0.00 0.00 -0.01 0.00 0.01 -0.02 0.00 0.01 6 6 -0.01 -0.03 0.04 0.00 -0.06 -0.02 0.00 -0.06 -0.01 7 1 0.09 0.55 -0.39 0.03 0.13 -0.11 0.04 0.23 -0.18 8 1 0.01 -0.16 -0.09 -0.07 0.56 0.38 -0.06 0.50 0.35 9 6 -0.01 0.03 0.04 0.00 0.06 -0.02 0.00 -0.06 0.01 10 1 0.01 0.16 -0.09 -0.07 -0.56 0.38 0.06 0.50 -0.35 11 1 0.09 -0.55 -0.39 0.03 -0.13 -0.11 -0.04 0.23 0.18 12 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 -0.01 13 1 0.00 0.01 0.00 0.02 0.07 -0.04 -0.03 -0.13 0.08 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 -0.01 0.00 0.01 0.02 -0.01 -0.01 -0.02 0.02 16 1 0.00 0.00 0.00 -0.01 0.00 0.01 0.02 0.00 -0.01 37 38 39 A A A Frequencies -- 3302.5580 3303.5073 3315.5635 Red. masses -- 1.0720 1.0717 1.0816 Frc consts -- 6.8886 6.8906 7.0055 IR Inten -- 7.1761 37.9795 11.6360 Raman Activ -- 13.1572 38.3906 50.2332 Depolar (P) -- 0.7500 0.6709 0.7500 Depolar (U) -- 0.8571 0.8030 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 -0.02 0.01 -0.04 -0.02 0.00 -0.03 -0.02 2 1 -0.12 0.46 0.29 -0.11 0.44 0.28 -0.08 0.33 0.21 3 6 -0.02 -0.02 0.00 -0.02 -0.02 0.00 0.02 0.04 0.01 4 1 -0.05 0.22 0.14 -0.05 0.23 0.14 0.09 -0.41 -0.25 5 1 0.30 -0.03 -0.15 0.31 -0.03 -0.15 -0.27 0.03 0.14 6 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 7 1 0.01 0.02 -0.01 0.01 0.06 -0.05 0.01 0.01 -0.01 8 1 -0.01 0.06 0.04 -0.01 0.10 0.07 0.00 0.02 0.01 9 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 10 1 -0.01 -0.06 0.04 0.01 0.10 -0.07 0.00 -0.02 0.01 11 1 0.01 -0.02 -0.01 -0.01 0.06 0.05 0.01 -0.01 -0.01 12 6 0.01 0.04 -0.02 -0.01 -0.04 0.02 0.00 0.03 -0.02 13 1 -0.12 -0.46 0.29 0.11 0.44 -0.28 -0.08 -0.33 0.21 14 6 -0.02 0.02 0.00 0.02 -0.02 0.00 0.02 -0.04 0.01 15 1 -0.05 -0.22 0.14 0.05 0.23 -0.14 0.09 0.41 -0.25 16 1 0.30 0.03 -0.15 -0.31 -0.03 0.15 -0.27 -0.03 0.14 40 41 42 A A A Frequencies -- 3316.0582 3385.7564 3385.9493 Red. masses -- 1.0828 1.1140 1.1140 Frc consts -- 7.0155 7.5239 7.5245 IR Inten -- 0.4231 34.3562 10.6573 Raman Activ -- 207.1502 8.8762 140.2497 Depolar (P) -- 0.0639 0.7500 0.5716 Depolar (U) -- 0.1202 0.8571 0.7274 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.02 0.00 -0.01 -0.01 0.00 0.01 0.01 2 1 0.09 -0.34 -0.22 -0.02 0.10 0.06 0.02 -0.10 -0.06 3 6 -0.02 -0.04 -0.01 0.05 -0.03 -0.04 -0.05 0.03 0.04 4 1 -0.09 0.40 0.25 -0.07 0.36 0.22 0.07 -0.36 -0.22 5 1 0.26 -0.02 -0.13 -0.49 0.03 0.24 0.49 -0.03 -0.24 6 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 -0.04 0.03 0.00 0.00 0.00 0.00 -0.01 0.01 8 1 0.00 -0.03 -0.02 0.00 0.01 0.01 0.00 -0.02 -0.01 9 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 -0.03 0.02 0.00 -0.01 0.01 0.00 -0.02 0.01 11 1 0.01 -0.04 -0.03 0.00 0.00 0.00 0.00 -0.01 -0.01 12 6 0.00 0.03 -0.02 0.00 0.01 -0.01 0.00 0.01 -0.01 13 1 -0.09 -0.34 0.22 -0.02 -0.10 0.06 -0.02 -0.10 0.06 14 6 0.02 -0.04 0.01 0.05 0.03 -0.04 0.05 0.03 -0.04 15 1 0.09 0.40 -0.25 -0.07 -0.36 0.22 -0.07 -0.36 0.22 16 1 -0.26 -0.02 0.13 -0.49 -0.03 0.24 -0.49 -0.03 0.24 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 145.402821268.977971310.01511 X 0.99999 0.00000 -0.00454 Y 0.00000 1.00000 0.00000 Z 0.00454 0.00000 0.99999 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.59568 0.06825 0.06612 Rotational constants (GHZ): 12.41201 1.42220 1.37765 Zero-point vibrational energy 401708.1 (Joules/Mol) 96.01053 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 110.20 141.81 157.19 353.27 542.21 (Kelvin) 673.16 688.37 990.55 1066.38 1236.65 1398.23 1485.54 1529.08 1538.54 1600.51 1600.96 1669.66 1679.31 1733.95 1861.61 1985.43 2056.41 2076.77 2108.77 2120.53 2154.62 2321.70 2325.68 2368.89 2382.35 2670.18 2673.30 4593.04 4596.44 4659.67 4688.66 4751.64 4753.00 4770.35 4771.06 4871.34 4871.62 Zero-point correction= 0.153003 (Hartree/Particle) Thermal correction to Energy= 0.159957 Thermal correction to Enthalpy= 0.160901 Thermal correction to Gibbs Free Energy= 0.121654 Sum of electronic and zero-point Energies= -231.539600 Sum of electronic and thermal Energies= -231.532645 Sum of electronic and thermal Enthalpies= -231.531701 Sum of electronic and thermal Free Energies= -231.570948 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 100.375 23.383 82.604 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.983 Vibrational 98.597 17.422 16.492 Vibration 1 0.599 1.965 3.976 Vibration 2 0.604 1.950 3.483 Vibration 3 0.606 1.942 3.282 Vibration 4 0.660 1.770 1.762 Vibration 5 0.747 1.519 1.052 Vibration 6 0.825 1.321 0.744 Vibration 7 0.835 1.298 0.714 Q Log10(Q) Ln(Q) Total Bot 0.110482D-55 -55.956707 -128.845079 Total V=0 0.262674D+15 14.419417 33.201934 Vib (Bot) 0.214782D-68 -68.668002 -158.113919 Vib (Bot) 1 0.269026D+01 0.429794 0.989638 Vib (Bot) 2 0.208278D+01 0.318644 0.733704 Vib (Bot) 3 0.187491D+01 0.272981 0.628561 Vib (Bot) 4 0.796549D+00 -0.098787 -0.227466 Vib (Bot) 5 0.480824D+00 -0.318014 -0.732255 Vib (Bot) 6 0.361165D+00 -0.442295 -1.018421 Vib (Bot) 7 0.350035D+00 -0.455888 -1.049721 Vib (V=0) 0.510647D+02 1.708121 3.933094 Vib (V=0) 1 0.323633D+01 0.510053 1.174440 Vib (V=0) 2 0.264196D+01 0.421926 0.971520 Vib (V=0) 3 0.244044D+01 0.387467 0.892177 Vib (V=0) 4 0.144047D+01 0.158505 0.364972 Vib (V=0) 5 0.119368D+01 0.076888 0.177041 Vib (V=0) 6 0.111680D+01 0.047975 0.110466 Vib (V=0) 7 0.111035D+01 0.045459 0.104674 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.175994D+06 5.245498 12.078206 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016441 0.000107695 -0.000068304 2 1 -0.000004570 0.000001406 0.000011341 3 6 0.000026720 -0.000081356 0.000068205 4 1 -0.000014880 0.000010088 -0.000038671 5 1 0.000007704 0.000017936 -0.000013058 6 6 -0.000088773 -0.000036468 -0.000097499 7 1 -0.000028325 -0.000010691 0.000048072 8 1 -0.000002873 -0.000008933 0.000008803 9 6 0.000088814 -0.000035716 0.000097740 10 1 0.000002883 -0.000008988 -0.000008743 11 1 0.000028337 -0.000010980 -0.000048000 12 6 -0.000016561 0.000108134 0.000067587 13 1 0.000004568 0.000001336 -0.000011351 14 6 -0.000026634 -0.000081847 -0.000067673 15 1 0.000014871 0.000010366 0.000038608 16 1 -0.000007722 0.000018017 0.000012942 ------------------------------------------------------------------- Cartesian Forces: Max 0.000108134 RMS 0.000047061 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000120086 RMS 0.000024459 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00215 0.00222 0.00315 0.02433 0.02438 Eigenvalues --- 0.03697 0.03714 0.04579 0.05145 0.05180 Eigenvalues --- 0.05229 0.05270 0.05349 0.08899 0.09239 Eigenvalues --- 0.12199 0.12758 0.12839 0.13662 0.14035 Eigenvalues --- 0.15039 0.15772 0.16498 0.18850 0.19814 Eigenvalues --- 0.20648 0.24622 0.28995 0.32269 0.33714 Eigenvalues --- 0.36272 0.36608 0.37516 0.37729 0.38843 Eigenvalues --- 0.38865 0.39529 0.39542 0.39956 0.39964 Eigenvalues --- 0.74195 0.74292 Angle between quadratic step and forces= 59.92 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00041439 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03531 -0.00001 0.00000 -0.00001 -0.00001 2.03530 R2 2.48715 -0.00003 0.00000 -0.00005 -0.00005 2.48709 R3 2.85116 0.00004 0.00000 0.00014 0.00014 2.85130 R4 2.03069 -0.00001 0.00000 -0.00002 -0.00002 2.03068 R5 2.02838 0.00001 0.00000 0.00003 0.00003 2.02840 R6 2.05379 0.00004 0.00000 0.00012 0.00012 2.05391 R7 2.04772 0.00000 0.00000 0.00002 0.00002 2.04774 R8 2.93423 -0.00012 0.00000 -0.00052 -0.00052 2.93371 R9 2.04772 0.00000 0.00000 0.00002 0.00002 2.04774 R10 2.05379 0.00004 0.00000 0.00012 0.00012 2.05391 R11 2.85116 0.00004 0.00000 0.00014 0.00014 2.85130 R12 2.03531 -0.00001 0.00000 -0.00001 -0.00001 2.03530 R13 2.48715 -0.00003 0.00000 -0.00005 -0.00005 2.48709 R14 2.03069 -0.00001 0.00000 -0.00002 -0.00002 2.03068 R15 2.02838 0.00001 0.00000 0.00003 0.00003 2.02840 A1 2.08914 -0.00001 0.00000 -0.00001 -0.00001 2.08913 A2 2.01662 -0.00003 0.00000 -0.00013 -0.00013 2.01649 A3 2.17728 0.00004 0.00000 0.00015 0.00015 2.17743 A4 2.12597 -0.00001 0.00000 -0.00002 -0.00003 2.12594 A5 2.12679 0.00002 0.00000 0.00010 0.00010 2.12690 A6 2.03042 -0.00001 0.00000 -0.00008 -0.00008 2.03034 A7 1.91301 0.00003 0.00000 0.00017 0.00017 1.91318 A8 1.92545 0.00000 0.00000 -0.00012 -0.00012 1.92533 A9 1.94372 -0.00001 0.00000 0.00007 0.00007 1.94380 A10 1.87973 -0.00002 0.00000 -0.00029 -0.00029 1.87945 A11 1.89825 0.00000 0.00000 0.00014 0.00014 1.89839 A12 1.90235 0.00000 0.00000 0.00001 0.00001 1.90236 A13 1.90235 0.00000 0.00000 0.00001 0.00001 1.90236 A14 1.89825 0.00000 0.00000 0.00014 0.00014 1.89839 A15 1.94372 -0.00001 0.00000 0.00007 0.00007 1.94380 A16 1.87973 -0.00002 0.00000 -0.00029 -0.00029 1.87945 A17 1.92545 0.00000 0.00000 -0.00012 -0.00012 1.92533 A18 1.91301 0.00003 0.00000 0.00017 0.00017 1.91318 A19 2.01662 -0.00003 0.00000 -0.00013 -0.00013 2.01649 A20 2.17728 0.00004 0.00000 0.00015 0.00015 2.17743 A21 2.08914 -0.00001 0.00000 -0.00001 -0.00001 2.08913 A22 2.12597 -0.00001 0.00000 -0.00002 -0.00003 2.12594 A23 2.12679 0.00002 0.00000 0.00010 0.00010 2.12690 A24 2.03042 -0.00001 0.00000 -0.00008 -0.00008 2.03034 D1 3.14138 -0.00003 0.00000 -0.00048 -0.00048 3.14090 D2 -0.00418 0.00002 0.00000 0.00055 0.00055 -0.00363 D3 0.01911 -0.00004 0.00000 -0.00116 -0.00116 0.01794 D4 -3.12645 0.00001 0.00000 -0.00013 -0.00013 -3.12658 D5 0.98697 0.00000 0.00000 0.00045 0.00045 0.98742 D6 3.05397 -0.00001 0.00000 0.00014 0.00014 3.05411 D7 -1.11436 -0.00001 0.00000 0.00012 0.00012 -1.11425 D8 -2.17323 0.00001 0.00000 0.00111 0.00111 -2.17212 D9 -0.10623 0.00001 0.00000 0.00080 0.00080 -0.10543 D10 2.00863 0.00000 0.00000 0.00077 0.00077 2.00940 D11 -1.06798 0.00002 0.00000 0.00060 0.00060 -1.06739 D12 0.97692 0.00000 0.00000 0.00034 0.00034 0.97725 D13 3.08692 0.00003 0.00000 0.00069 0.00069 3.08761 D14 3.10520 -0.00001 0.00000 0.00024 0.00024 3.10544 D15 -1.13308 -0.00003 0.00000 -0.00002 -0.00002 -1.13310 D16 0.97692 0.00000 0.00000 0.00034 0.00034 0.97725 D17 1.06030 0.00001 0.00000 0.00050 0.00050 1.06081 D18 3.10520 -0.00001 0.00000 0.00024 0.00024 3.10544 D19 -1.06798 0.00002 0.00000 0.00060 0.00060 -1.06739 D20 -1.11436 -0.00001 0.00000 0.00012 0.00012 -1.11425 D21 2.00863 0.00000 0.00000 0.00077 0.00077 2.00940 D22 3.05397 -0.00001 0.00000 0.00014 0.00014 3.05411 D23 -0.10623 0.00001 0.00000 0.00080 0.00080 -0.10543 D24 0.98697 0.00000 0.00000 0.00045 0.00045 0.98742 D25 -2.17323 0.00001 0.00000 0.00111 0.00111 -2.17212 D26 0.01911 -0.00004 0.00000 -0.00116 -0.00116 0.01794 D27 -3.12645 0.00001 0.00000 -0.00013 -0.00013 -3.12658 D28 3.14138 -0.00003 0.00000 -0.00048 -0.00048 3.14090 D29 -0.00418 0.00002 0.00000 0.00055 0.00055 -0.00363 Item Value Threshold Converged? Maximum Force 0.000120 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.001324 0.001800 YES RMS Displacement 0.000414 0.001200 YES Predicted change in Energy=-1.734357D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.077 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3161 -DE/DX = 0.0 ! ! R3 R(1,6) 1.5088 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0746 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0734 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0868 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0836 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5527 -DE/DX = -0.0001 ! ! R9 R(9,10) 1.0836 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0868 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5088 -DE/DX = 0.0 ! ! R12 R(12,13) 1.077 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3161 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0746 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0734 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.6988 -DE/DX = 0.0 ! ! A2 A(2,1,6) 115.5438 -DE/DX = 0.0 ! ! A3 A(3,1,6) 124.7489 -DE/DX = 0.0 ! ! A4 A(1,3,4) 121.809 -DE/DX = 0.0 ! ! A5 A(1,3,5) 121.8563 -DE/DX = 0.0 ! ! A6 A(4,3,5) 116.3343 -DE/DX = 0.0 ! ! A7 A(1,6,7) 109.6073 -DE/DX = 0.0 ! ! A8 A(1,6,8) 110.32 -DE/DX = 0.0 ! ! A9 A(1,6,9) 111.367 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.7007 -DE/DX = 0.0 ! ! A11 A(7,6,9) 108.7614 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.9966 -DE/DX = 0.0 ! ! A13 A(6,9,10) 108.9966 -DE/DX = 0.0 ! ! A14 A(6,9,11) 108.7614 -DE/DX = 0.0 ! ! A15 A(6,9,12) 111.367 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.7007 -DE/DX = 0.0 ! ! A17 A(10,9,12) 110.32 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.6073 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.5438 -DE/DX = 0.0 ! ! A20 A(9,12,14) 124.7489 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.6988 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.809 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.8563 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.3343 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 179.9876 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -0.2396 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) 1.0947 -DE/DX = 0.0 ! ! D4 D(6,1,3,5) -179.1325 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) 56.549 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) 174.9796 -DE/DX = 0.0 ! ! D7 D(2,1,6,9) -63.8484 -DE/DX = 0.0 ! ! D8 D(3,1,6,7) -124.5169 -DE/DX = 0.0 ! ! D9 D(3,1,6,8) -6.0863 -DE/DX = 0.0 ! ! D10 D(3,1,6,9) 115.0858 -DE/DX = 0.0 ! ! D11 D(1,6,9,10) -61.1909 -DE/DX = 0.0 ! ! D12 D(1,6,9,11) 55.9732 -DE/DX = 0.0 ! ! D13 D(1,6,9,12) 176.8672 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 177.915 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -64.9209 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) 55.9732 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) 60.7509 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 177.915 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -61.1909 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) -63.8484 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) 115.0858 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) 174.9796 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) -6.0863 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) 56.549 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) -124.5169 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) 1.0947 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) -179.1325 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 179.9876 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) -0.2396 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-284|Freq|RHF|3-21G|C6H10|AM2912|19-Jan-2015 |0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Ap p1||0,1|C,1.9260222717,-0.3463695943,-0.1485524951|H,2.1355572257,-1.2 362052957,-0.7180262114|C,2.8191735414,0.6188382868,-0.094864444|H,2.6 454779828,1.52089906,0.4626978738|H,3.7622319537,0.5469038826,-0.60239 73151|C,0.5753350187,-0.3064880038,0.5225913449|H,0.4637887265,-1.1726 882339,1.1694541031|H,0.4881321275,0.5794759869,1.1403819253|C,-0.5749 57119,-0.3106254941,-0.5203713934|H,-0.4887593684,0.5712905341,-1.1440 666766|H,-0.4624234838,-1.1809999802,-1.1614340079|C,-1.9256006985,-0. 3475588637,0.1510290079|H,-2.1341258374,-1.2338083583,0.7264348521|C,- 2.8198487228,0.6162526275,0.0908980534|H,-2.6471769341,1.5147656926,-0 .4726782491|H,-3.762826684,0.5466377635,0.598903642||Version=EM64W-G09 RevD.01|State=1-A|HF=-231.6926022|RMSD=5.765e-010|RMSF=4.706e-005|Zero Point=0.1530025|Thermal=0.1599573|Dipole=0.0000453,-0.0797586,0.000266 4|DipoleDeriv=0.1168351,0.1005119,-0.0972922,0.011367,0.0792366,0.1276 192,-0.2479367,0.1269281,-0.1108136,0.0261903,-0.0075881,0.048946,0.00 70818,-0.0524405,-0.1044015,0.0839632,-0.1069952,0.0565098,-0.1642812, -0.0079782,-0.1566843,-0.0051698,-0.0674108,0.1647011,-0.105101,0.1590 923,-0.2024626,0.0633717,0.0284011,0.0674962,-0.0069654,-0.0310933,-0. 0988786,0.0422639,-0.11263,0.0778343,-0.0796045,-0.024714,0.1032846,-0 .0276489,0.0745569,-0.0519462,0.1287841,-0.0425694,0.0996521,0.0087523 ,0.0192691,0.0122678,-0.0151164,0.1137042,-0.0475477,0.0494569,-0.1244 268,0.1157627,0.0107109,-0.0589269,0.0222985,-0.0102189,-0.0611891,0.1 237982,0.0336579,0.0949962,-0.0207833,0.0180211,-0.0107203,-0.0004447, 0.0162755,-0.055587,-0.1128942,0.0150522,-0.0629394,-0.015472,0.008756 9,-0.0193068,0.0123426,0.015326,0.1148486,0.0475678,0.0492137,0.124489 ,0.1146136,0.0180273,0.0107997,-0.0006451,-0.0160918,-0.0544168,0.1131 537,0.0150886,0.0632167,-0.0166484,0.0106319,0.0591575,0.0220447,0.010 5264,-0.0625696,-0.1234936,0.0336965,-0.0946785,-0.0193238,0.1169636,- 0.1011152,-0.0964728,-0.0129786,0.077398,-0.128987,-0.2477102,-0.12846 76,-0.1091035,0.0261891,0.0080031,0.0487748,-0.0064325,-0.0510218,0.10 51754,0.0838862,0.107809,0.0550924,-0.164295,0.006823,-0.1565458,0.004 3593,-0.0695669,-0.1657669,-0.1049513,-0.1600995,-0.2002927,0.0633955, -0.0278433,0.0675712,0.0073538,-0.0296991,0.0996736,0.0420875,0.113396 3,0.0764162,-0.0796648,0.0252274,0.1030586,0.0283326,0.0752505,0.05222 67,0.1285485,0.0428789,0.0990188|Polar=77.4025288,-0.0121504,58.038709 5,-6.9340297,-0.0745627,36.8951329|PolarDeriv=-8.7009589,-5.305773,-1. 7756804,-2.5593318,-1.82598,0.138099,-4.9529656,-5.3561251,-2.832613,1 .4449216,3.9541402,1.0749445,-4.5317437,0.0026873,5.1455935,-4.2743583 ,-2.071153,0.3034671,0.175441,-2.0162825,0.8763228,-0.4311865,0.755072 8,0.1764943,-1.5853819,1.2089097,-5.6234943,0.2967725,-2.6401101,-1.15 7723,0.6263604,0.4362504,-2.3847215,1.3136228,-2.1388415,-2.5990338,6. 4880826,4.4652269,1.9935611,3.7339711,2.0182612,-0.5419636,5.5780348,5 .7202227,3.4670342,-2.2816297,-3.2214564,-0.7028642,6.7234971,-0.21483 12,-4.6614319,4.1854617,2.6538256,-0.0385949,1.0493603,1.7041721,-0.43 57957,0.0780152,-0.4096538,0.0238796,1.1145033,0.8086953,5.8497868,0.4 473994,2.3262333,0.820461,-0.5888541,0.5283967,2.1781496,-0.0694663,2. 0342509,2.422766,9.3058007,0.6441192,0.6422231,-3.0500798,-0.3019821,0 .8440165,-0.1110488,1.9912658,0.6147833,0.427244,-0.1096467,0.1169458, -3.7161232,-0.2483674,0.6360837,2.5008778,-0.0378423,-2.3216246,8.8020 357,1.4710529,0.686398,4.0095943,-0.2269395,1.3089674,0.5543752,1.6562 52,0.5399982,-0.4611981,-5.6327537,0.0196974,10.6580515,-0.8526441,-4. 3373411,3.5249183,0.7661764,-1.6104501,-1.5129544,-2.4603066,-0.191649 5,1.0530369,0.0619129,-0.3633331,-1.7255083,-0.8220517,-5.1084744,0.29 09086,3.480729,-1.5927094,-0.7006609,0.2698481,2.0884538,-0.8473981,-3 .0154148,4.3000739,-0.3955507,1.5144075,-0.1768014,0.6656997,-0.070560 8,-0.3996562,1.1570871,-0.2809935,3.103251,-0.159636,2.5744868,1.43114 01,-0.6715118,0.0864965,0.9947699,-0.4468704,1.8251439,3.7662937,-8.80 59286,1.4368961,-0.6868949,-4.0185023,-0.2420562,-1.3058194,0.476938,- 1.6636362,0.6396852,-0.4845991,5.6328384,-0.0463203,-10.6595234,-0.882 1301,4.3412645,-3.5168026,0.7062824,1.6007029,0.3907939,1.5098554,0.17 58161,-0.6755429,-0.0669067,0.3989418,1.1613559,0.2800576,3.0630684,-0 .156366,-2.5735591,1.4407112,0.6635678,0.0894905,-0.9907874,0.4452634, 1.8242054,-3.8002635,1.5205168,-2.4667186,0.1927423,-1.0369858,0.06582 68,0.3642806,-1.720942,0.8268997,-5.1668256,0.2938283,-3.4766937,-1.57 43743,0.7115542,0.2731809,-2.0937389,0.8470549,-3.0057992,-4.249274,8. 7186188,-5.2867449,1.7424681,2.5951466,-1.8311555,-0.1149203,-4.924861 6,5.357432,-2.9055761,1.4450868,-3.9416842,1.1255858,4.5647248,0.00645 98,-5.1536631,4.2669939,-2.007484,-0.2835725,-0.1690578,-2.0111968,-0. 864433,0.4434428,0.7571644,-0.1852695,-1.5869891,-1.2017637,-5.5758802 ,0.2935266,2.6565711,-1.1758282,-0.6167517,0.4320948,2.3944221,-1.3160 527,-2.1565073,2.6355209,-6.50453,4.4415569,-1.9603856,-3.7634258,2.02 70803,0.5157637,5.5386328,-5.7294912,3.5259105,-2.2792212,3.210508,-0. 7450727,-6.7601337,-0.2174759,4.6726574,-4.1717695,2.5965707,0.00836,- 1.0545049,1.7028436,0.4275685,-0.0894421,-0.4101204,-0.0193449,1.11904 68,-0.805537,5.802646,0.4557869,-2.3459394,0.8353534,0.5801823,0.53737 02,-2.1885865,0.0605686,2.0482219,-2.4555674,-9.3071645,0.6568918,-0.6 454594,3.0455905,-0.2999633,-0.8401358,-0.0922764,-1.9901364,0.6067001 ,0.4271752,0.1063365,0.1300529,3.7173644,-0.2468264,-0.641124,-2.50204 36,-0.021635,2.3211963|HyperPolar=-0.0079522,4.6614585,0.077727,-12.76 89726,-0.0266629,9.755422,-0.0170206,-0.0591434,-10.5929575,0.1061409| PG=C01 [X(C6H10)]|NImag=0||0.68328659,0.24515386,0.79290115,-0.1094810 0,0.18971383,0.35190514,-0.07850194,0.04821542,0.03669760,0.07733924,0 .04251287,-0.26456354,-0.13057496,-0.04304569,0.28069664,0.03425243,-0 .13365629,-0.13995090,-0.04449139,0.15043773,0.13345168,-0.36514833,-0 .26789485,0.00625454,0.00939772,0.00685357,0.00423942,0.75758775,-0.26 956994,-0.40965144,-0.04068783,-0.02674449,-0.02014096,-0.00232009,0.2 3550479,0.76303861,0.00571669,-0.04162579,-0.09704452,-0.01328067,-0.0 1940036,0.00719691,-0.18145416,0.20209569,0.34441898,0.00902886,-0.025 95238,-0.01302707,-0.00032043,-0.00563213,0.00429338,-0.07622949,0.042 71426,0.03592892,0.06894757,0.00682023,-0.02060152,-0.01929115,-0.0055 5928,0.00050854,-0.00429074,0.03547803,-0.27327200,-0.13482730,-0.0373 6571,0.29157899,0.00408164,-0.00277901,0.00617836,0.00426492,-0.004225 29,0.00965170,0.03206074,-0.13887027,-0.13712862,-0.03879509,0.1549602 2,0.13067594,-0.01821378,0.00525988,0.01559157,-0.00066642,0.00141599, -0.00400554,-0.29753150,0.01363845,0.13156412,-0.00119393,-0.00148688, 0.00210816,0.31609400,-0.03047911,0.00664242,0.01442806,0.00201508,-0. 00067441,0.00387954,0.02139486,-0.06877915,-0.02138792,0.02474012,0.00 146807,-0.01395267,-0.01286119,0.06155867,-0.00243102,-0.00301859,0.00 750036,-0.00368105,0.00419400,-0.00612039,0.13542377,-0.01762197,-0.12 468579,0.01581751,-0.00090822,-0.00371884,-0.14903470,0.02248584,0.116 59090,-0.17948150,0.00044601,0.04949187,-0.00469917,-0.00312354,0.0028 6292,-0.02454270,-0.00148810,0.01706592,-0.00013573,0.00334353,-0.0032 6888,0.00243276,-0.00335666,0.00396838,0.47630058,0.00837889,-0.106417 96,-0.01237416,0.02668525,0.00199423,-0.01510848,-0.03130128,0.0061811 2,0.01351401,0.00098466,-0.00105499,0.00495041,-0.00602337,-0.00039868 ,-0.00596358,0.00596894,0.67806725,0.05234445,-0.00796679,-0.12315483, 0.01837628,-0.00050467,-0.00505500,0.00079879,-0.00177323,0.00949251,- 0.00482795,0.00323978,-0.00642396,0.00370533,-0.00672059,0.01059841,-0 .04588667,0.01946758,0.56401447,-0.00754951,-0.03383675,0.02298646,0.0 0095064,0.00091826,-0.00076266,-0.00388923,0.00240212,0.00218474,0.000 74845,-0.00060504,0.00129597,-0.00193495,0.00051040,-0.00217378,-0.057 63652,-0.02206351,0.01978796,0.07130879,-0.00163196,0.00254724,-0.0027 7542,-0.00074621,0.00061281,0.00040180,0.00032592,0.00062822,0.0005077 8,0.00032929,0.00011003,0.00043346,-0.00013394,0.00002509,0.00013544,- 0.02058385,-0.23668699,0.12678345,0.02523563,0.25497902,0.00252410,0.0 1485964,-0.00886807,-0.00004653,-0.00061826,0.00014623,0.00175160,-0.0 0125774,-0.00123162,-0.00009835,0.00020607,-0.00011233,0.00058644,0.00 014733,0.00070695,0.01843741,0.12672173,-0.15208806,-0.01833507,-0.143 37559,0.16600741,-0.00628650,0.03243867,0.02259791,-0.00504486,-0.0006 7708,0.00312071,0.00157032,0.00126469,-0.00057167,-0.00015263,-0.00129 518,-0.00029970,0.00042755,-0.00005031,-0.00036953,-0.05878451,0.01624 500,0.01338635,-0.00027010,-0.00336229,-0.00254940,0.07064237,-0.00039 316,-0.00141333,0.00045279,-0.00054016,0.00139216,-0.00000057,-0.00052 115,0.00134829,0.00129546,0.00024131,0.00073359,-0.00004956,0.00009016 ,0.00022798,0.00018070,0.01825169,-0.25251031,-0.13038953,0.00242855,- 0.02553680,-0.01783439,-0.01952029,0.27188886,0.00158544,-0.01568440,- 0.01076190,0.00274305,0.00001759,-0.00005833,-0.00123809,0.00039155,0. 00039487,0.00048217,0.00086761,0.00046218,-0.00024256,0.00025098,0.000 21446,0.01450591,-0.12832624,-0.14692060,-0.00189617,0.01922800,0.0148 4072,-0.01399572,0.14428060,0.15975887,-0.03756819,-0.00341775,-0.0251 6232,0.00194691,0.00013639,0.00017029,-0.00050194,0.00269748,0.0017042 3,-0.00054404,0.00041177,-0.00103550,0.00065762,-0.00151428,0.00204892 ,-0.11625285,0.00043643,-0.03480799,0.00006957,-0.00023091,0.00007758, -0.00125788,0.00048383,-0.00016993,0.47631476,-0.00147484,-0.00058446, 0.00078244,0.00072562,-0.00010592,0.00019810,-0.00034977,-0.00000085,0 .00013652,-0.00018106,0.00037466,-0.00046377,0.00000022,-0.00012440,0. 00046059,-0.00069831,-0.09041924,0.00093431,0.02540813,0.00053141,0.02 282511,-0.02501383,0.00118306,-0.02246666,-0.00650451,0.67778755,0.011 00531,0.00083482,0.01664923,0.00066962,0.00004853,0.00005585,0.0039138 3,0.00035068,-0.00319109,0.00027012,-0.00021486,0.00093318,-0.00007449 ,0.00136186,-0.00139736,-0.03480296,-0.00123066,-0.12885700,-0.0203490 9,-0.00064719,-0.01849687,-0.01831000,0.00115760,-0.01618924,-0.045822 41,-0.02027978,0.56427999,0.00217538,0.00145244,-0.00014980,-0.0001110 1,0.00009895,-0.00009943,0.00006633,-0.00078710,0.00041205,-0.00005690 ,-0.00002142,-0.00017213,-0.00003338,-0.00002411,-0.00004079,-0.001285 70,0.02488808,-0.01847528,-0.00411897,-0.00028733,-0.00403392,0.001234 20,-0.00042616,0.00107600,-0.05874564,-0.01593637,0.01334516,0.0705983 4,0.00005010,0.00008054,-0.00029131,0.00005409,-0.00012430,0.00009238, 0.00042012,0.00026403,-0.00028717,0.00001078,-0.00001263,0.00000320,0. 00007540,0.00001843,0.00000304,-0.00048792,0.00135237,-0.00129561,-0.0 0053917,0.00144172,-0.00070563,0.00043360,0.00100341,0.00024570,-0.017 93553,-0.25081619,0.13109863,0.01919912,0.27000026,0.00177354,-0.00022 420,0.00078876,-0.00013501,-0.00000887,-0.00007680,-0.00032129,-0.0004 4352,0.00044898,-0.00002451,-0.00008155,-0.00005147,-0.00008740,-0.000 02046,-0.00017430,-0.00019216,0.02234938,-0.01633073,-0.00405460,-0.00 044387,-0.00284028,0.00107341,-0.00024998,0.00017998,0.01448044,0.1290 3661,-0.14865358,-0.01396055,-0.14503277,0.16169149,0.00179203,-0.0014 0648,-0.00014987,-0.00052009,0.00045550,0.00024167,-0.00007695,0.00007 688,0.00016306,0.00005098,0.00021768,0.00004185,-0.00008069,0.00007071 ,-0.00000941,0.00009828,-0.02554390,-0.02017956,0.00115794,0.00045424, 0.00102957,-0.00411987,0.00050575,-0.00405858,-0.05768540,0.02240019,0 .01978328,-0.00027118,-0.00241236,-0.00185829,0.07136655,0.00024892,-0 .00013184,-0.00003911,-0.00063119,0.00029545,0.00018530,-0.00028031,0. 00017109,0.00036228,0.00008843,0.00011573,-0.00006358,-0.00005198,-0.0 0007109,0.00007501,0.00023110,0.00035364,0.00049813,-0.00044714,0.0009 7568,-0.00026669,0.00025405,0.00145008,0.00041060,0.02091154,-0.238327 56,-0.12618470,0.00337385,-0.02554324,-0.01896036,-0.02556796,0.256832 58,0.00174691,0.00005386,0.00084310,-0.00082809,0.00030707,0.00053458, -0.00029073,0.00014191,0.00024431,0.00008177,0.00020028,-0.00008576,-0 .00004988,0.00000722,0.00003483,0.00010206,-0.02295103,-0.01834780,0.0 0103228,0.00026373,0.00035671,-0.00403652,0.00067239,-0.00284773,0.018 44258,-0.12612452,-0.15039862,-0.00259233,0.01810124,0.01484824,-0.018 32807,0.14274784,0.16409609,-0.00311849,-0.00063190,-0.00375364,-0.000 01351,0.00019023,0.00012810,-0.00032078,0.00025150,0.00044244,-0.00010 646,0.00005314,-0.00019356,0.00002608,-0.00027331,0.00026025,-0.037573 65,0.00150627,0.01099623,0.00179070,-0.00023505,0.00174859,0.00217708, -0.00003587,0.00177357,-0.17947175,-0.00811223,0.05239050,-0.00625015, 0.00039813,0.00156500,-0.00758992,0.00163736,0.00253012,0.68384509,0.0 0060276,0.00044314,0.00059129,-0.00044591,0.00020178,0.00015789,0.0001 9564,0.00040131,-0.00025601,0.00003125,0.00004535,0.00006706,0.0000312 1,0.00009992,-0.00009196,0.00320754,-0.00058909,-0.00070714,0.00140764 ,-0.00013056,-0.00004537,-0.00145103,0.00008233,0.00023093,-0.00019859 ,-0.10629218,0.00791367,-0.03229255,-0.00134826,0.01562319,0.03397805, 0.00250653,-0.01493261,-0.24600155,0.78978765,-0.00375706,-0.00063814, -0.00592997,-0.00018568,0.00034746,0.00032848,-0.00150951,0.00007440,0 .00132253,-0.00013417,0.00018163,-0.00048934,-0.00006562,-0.00066386,0 .00068486,-0.02518361,-0.00069590,0.01665932,-0.00015932,0.00004545,0. 00084314,-0.00014044,0.00029586,0.00078528,0.04947999,0.01231775,-0.12 329034,0.02281465,-0.00048997,-0.01086332,0.02275684,0.00272558,-0.008 78694,-0.10762307,-0.19276422,0.35446013,-0.00001380,0.00044442,-0.000 18825,0.00009585,-0.00005785,0.00002786,0.00009046,0.00002649,-0.00020 480,-0.00000559,0.00000318,0.00002118,0.00006211,0.00001041,0.00005280 ,0.00194789,-0.00071880,0.00067450,-0.00052029,0.00062471,-0.00083194, -0.00011084,-0.00005498,-0.00013466,-0.00467245,-0.02656954,0.01855360 ,-0.00504626,0.00055115,0.00273943,0.00095084,0.00074626,-0.00005222,- 0.07839928,-0.04775902,0.03686918,0.07724194,-0.00018961,0.00019870,-0 .00034681,0.00005816,-0.00001642,0.00000088,0.00002463,-0.00005847,-0. 00002793,-0.00001389,0.00000614,-0.00001242,0.00003513,-0.00002365,0.0 0005923,-0.00013291,-0.00010853,-0.00004667,-0.00045480,0.00029236,-0. 00030639,-0.00009960,-0.00012503,0.00000904,0.00313490,0.00207157,0.00 047797,0.00069059,0.00139340,-0.00002416,-0.00092295,0.00061404,0.0006 1508,-0.04207295,-0.26289536,0.13143772,0.04251790,0.27877725,0.000129 55,-0.00015687,0.00033185,0.00002748,-0.00000114,-0.00005946,0.0000220 2,-0.00004074,0.00000520,-0.00000224,-0.00001566,0.00001081,0.00000218 ,0.00003410,-0.00006053,0.00017141,-0.00019682,0.00005749,0.00024492,- 0.00018341,0.00053786,-0.00009866,-0.00009217,-0.00007625,0.00282485,0 .01506402,-0.00515906,0.00311615,-0.00000558,-0.00005818,-0.00075605,- 0.00040579,0.00014480,0.03438247,0.13451625,-0.14172174,-0.04460552,-0 .15145885,0.13546838,-0.00032026,-0.00020654,-0.00150809,0.00009052,-0 .00002431,0.00002214,-0.00041109,-0.00001252,0.00028950,-0.00002179,0. 00002149,-0.00009475,-0.00003860,-0.00015683,0.00015527,-0.00049930,0. 00037534,0.00391181,-0.00007718,0.00027808,-0.00029243,0.00006591,-0.0 0042249,-0.00031897,-0.02458001,0.03127098,0.00058777,0.00157117,0.000 51313,-0.00124109,-0.00388614,-0.00031936,0.00175233,-0.36575959,0.267 98009,0.00441727,0.00937510,-0.00679163,0.00428225,0.75812473,-0.00024 937,0.00040205,-0.00006997,-0.00002769,-0.00005807,0.00004119,0.000014 11,-0.00011084,0.00004026,-0.00001240,0.00000753,-0.00005265,-0.000012 85,-0.00002575,0.00005089,-0.00268661,-0.00000688,-0.00036751,-0.00007 607,0.00016796,-0.00014173,0.00078961,0.00026933,0.00044436,0.00156718 ,0.00614022,0.00179654,-0.00126821,0.00133612,-0.00039925,-0.00239261, 0.00063007,0.00124728,0.26965154,-0.40847636,0.04277632,0.02668858,-0. 01997206,0.00250650,-0.23671491,0.75978166,0.00044382,0.00026266,0.001 32128,-0.00020465,0.00002812,0.00000473,0.00028946,-0.00004055,-0.0002 0370,0.00006176,0.00000080,0.00010350,-0.00002214,0.00013862,-0.000143 37,0.00172238,-0.00015585,-0.00318771,0.00016398,-0.00036158,0.0002476 8,0.00040646,0.00028884,0.00044410,0.01707105,-0.01347208,0.00957072,- 0.00056173,-0.00130239,0.00040619,0.00220134,-0.00051773,-0.00123657,0 .00386717,0.04371367,-0.09760833,-0.01348129,0.01956671,0.00705064,-0. 17964542,-0.20507747,0.34713893,-0.00010636,-0.00003231,-0.00013375,-0 .00000560,0.00001386,-0.00000235,-0.00002178,0.00001278,0.00006168,-0. 00001808,-0.00000175,-0.00002892,0.00000921,-0.00001590,0.00000276,-0. 00054377,0.00018182,0.00026867,0.00005133,-0.00008796,0.00008259,-0.00 005691,-0.00001099,-0.00002453,-0.00013078,-0.00101579,-0.00481756,-0. 00015382,-0.00023909,0.00048476,0.00074813,-0.00032921,-0.00009592,0.0 0900710,0.02589829,-0.01322229,-0.00033318,0.00565968,0.00425075,-0.07 614109,-0.04225069,0.03605885,0.06886317,-0.00005460,0.00004356,-0.000 18534,-0.00000305,0.00000634,0.00001569,-0.00002216,0.00000787,-0.0000 0010,0.00000153,0.00000664,-0.00000133,0.00001392,-0.00001431,0.000028 23,-0.00041972,0.00037895,0.00021887,-0.00021747,0.00011446,-0.0002015 3,0.00002022,-0.00001210,0.00008126,-0.00336418,-0.00111493,-0.0032807 5,0.00129214,0.00072931,-0.00086884,0.00061441,0.00010607,-0.00020764, -0.00675924,-0.02043118,0.01945406,0.00558664,0.00057862,0.00435625,-0 .03504048,-0.27152581,0.13576573,0.03685423,0.28958569,-0.00019312,-0. 00007084,-0.00048766,0.00002118,0.00001247,0.00001062,-0.00009467,0.00 005318,0.00010315,-0.00002893,0.00000092,-0.00004916,0.00001405,-0.000 05579,0.00004399,-0.00103326,0.00046629,0.00092863,0.00004324,0.000062 29,-0.00008484,-0.00017226,-0.00000365,-0.00005199,-0.00324083,-0.0049 8959,-0.00636898,-0.00030840,0.00004743,0.00046766,0.00129239,-0.00043 344,-0.00010805,0.00412374,0.00296150,0.00602977,0.00422285,0.00429077 ,0.00959437,0.03213782,0.13980427,-0.13896321,-0.03886614,-0.15606563, 0.13275364,0.00002580,-0.00003174,-0.00006617,0.00006216,-0.00003502,0 .00000245,-0.00003879,0.00001270,-0.00002207,0.00000921,-0.00001380,0. 00001407,-0.00001609,-0.00000988,0.00001064,0.00065589,0.00000017,-0.0 0007294,-0.00008067,0.00005164,-0.00005022,-0.00003332,-0.00007604,-0. 00008692,0.00242206,0.00605112,0.00365732,0.00042760,-0.00009155,-0.00 024167,-0.00193451,0.00013563,0.00058570,-0.01824247,-0.00518381,0.015 64284,-0.00066249,-0.00144265,-0.00399156,-0.29749239,-0.01301962,0.13 162896,-0.00116756,0.00149782,0.00208235,0.31606557,0.00027495,0.00010 527,0.00066766,-0.00000996,-0.00002433,-0.00003434,0.00015785,-0.00002 683,-0.00013942,0.00001595,-0.00001413,0.00005619,0.00000985,0.0000708 8,-0.00006867,0.00152883,-0.00013490,-0.00137037,-0.00007078,-0.000071 66,-0.00000657,0.00002378,0.00001848,0.00001908,0.00338623,-0.00030274 ,0.00679764,0.00004807,0.00022505,-0.00025133,-0.00052714,0.00002279,- 0.00014210,0.03043393,0.00659499,-0.01440416,-0.00203957,-0.00073255,- 0.00392010,-0.02075006,-0.06855917,0.02116251,-0.02463696,0.00154080,0 .01391982,0.01215503,0.06128804,0.00025831,0.00009613,0.00067978,0.000 05294,-0.00005941,-0.00005990,0.00015427,-0.00005149,-0.00014210,0.000 00269,-0.00002783,0.00004381,0.00001049,0.00006771,-0.00007420,0.00203 928,-0.00046669,-0.00138514,-0.00000886,-0.00007431,0.00003537,-0.0000 4095,-0.00000438,-0.00017440,0.00393903,0.00604093,0.01051317,-0.00036 966,-0.00018119,0.00021735,-0.00217017,-0.00013334,0.00070882,-0.00263 790,0.00302185,0.00757649,-0.00366272,-0.00423418,-0.00606619,0.135544 60,0.01740098,-0.12494487,0.01598141,0.00089108,-0.00381794,-0.1490927 9,-0.02228583,0.11688996||-0.00001644,-0.00010769,0.00006830,0.0000045 7,-0.00000141,-0.00001134,-0.00002672,0.00008136,-0.00006820,0.0000148 8,-0.00001009,0.00003867,-0.00000770,-0.00001794,0.00001306,0.00008877 ,0.00003647,0.00009750,0.00002833,0.00001069,-0.00004807,0.00000287,0. 00000893,-0.00000880,-0.00008881,0.00003572,-0.00009774,-0.00000288,0. 00000899,0.00000874,-0.00002834,0.00001098,0.00004800,0.00001656,-0.00 010813,-0.00006759,-0.00000457,-0.00000134,0.00001135,0.00002663,0.000 08185,0.00006767,-0.00001487,-0.00001037,-0.00003861,0.00000772,-0.000 01802,-0.00001294|||@ EVERYTHING'S GOT A MORAL, IF ONLY YOU CAN FIND IT. -- LEWIS CARROL, ALICE IN WONDERLAND Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 19 14:55:05 2015.