Entering Link 1 = C:\G09W\l1.exe PID= 4848. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, 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 B.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, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 09-Feb-2011 ****************************************** %mem=500MB %chk=F:\Computational Lab\Mod 3\15hexadiene_react_anti_2.chk -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 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; -------------------------- 1,5-hexadiene React_Anti_2 -------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.59504 3.02581 -0.45398 H -1.53888 3.51557 -0.57314 C 0.55546 3.72597 -0.6046 H 0.52 4.76854 -0.84267 H 1.4993 3.2362 -0.48544 C -0.54401 1.52528 -0.11133 H -1.40922 1.2602 0.45967 H 0.33707 1.31964 0.4599 C -0.51583 0.70224 -1.41264 H -1.39691 0.90788 -1.98387 H 0.34938 0.96733 -1.98365 C -0.46479 -0.79829 -1.06999 H -1.37318 -1.3511 -0.95107 C 0.73062 -1.41859 -0.91907 H 1.639 -0.86578 -1.03799 H 0.76608 -2.46117 -0.681 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) 0.0002 estimate D2E/DX2 ! ! D2 D(2,1,3,5) -180.0 estimate D2E/DX2 ! ! D3 D(6,1,3,4) -179.9998 estimate D2E/DX2 ! ! D4 D(6,1,3,5) 0.0 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) 60.0 estimate D2E/DX2 ! ! D15 D(7,6,9,11) 180.0 estimate D2E/DX2 ! ! D16 D(7,6,9,12) -60.0 estimate D2E/DX2 ! ! D17 D(8,6,9,10) 180.0 estimate D2E/DX2 ! ! D18 D(8,6,9,11) -60.0 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) -30.0 estimate D2E/DX2 ! ! D23 D(10,9,12,14) 150.0 estimate D2E/DX2 ! ! D24 D(11,9,12,13) -150.0 estimate D2E/DX2 ! ! D25 D(11,9,12,14) 30.0 estimate D2E/DX2 ! ! D26 D(9,12,14,15) -0.0002 estimate D2E/DX2 ! ! D27 D(9,12,14,16) 179.9999 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 179.9998 estimate D2E/DX2 ! ! D29 D(13,12,14,16) -0.0001 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.595044 3.025808 -0.453981 2 1 0 -1.538884 3.515571 -0.573139 3 6 0 0.555460 3.725967 -0.604595 4 1 0 0.520002 4.768543 -0.842668 5 1 0 1.499299 3.236204 -0.485438 6 6 0 -0.544011 1.525279 -0.111330 7 1 0 -1.409220 1.260196 0.459674 8 1 0 0.337072 1.319639 0.459901 9 6 0 -0.515826 0.702241 -1.412642 10 1 0 -1.396910 0.907882 -1.983873 11 1 0 0.349382 0.967325 -1.983646 12 6 0 -0.464794 -0.798287 -1.069991 13 1 0 -1.373175 -1.351099 -0.951073 14 6 0 0.730619 -1.418593 -0.919072 15 1 0 1.639001 -0.865781 -1.037992 16 1 0 0.766077 -2.461167 -0.680995 --------------------------------------------------------------------- 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 2.425200 1.070000 0.000000 5 H 2.105120 3.052261 1.070000 1.853294 0.000000 6 C 1.540000 2.272510 2.509019 3.490808 2.691159 7 H 2.148263 2.483995 3.327561 4.210284 3.641061 8 H 2.148263 3.067328 2.640315 3.691218 2.432624 9 C 2.514809 3.109057 3.308098 4.234692 3.367700 10 H 2.732978 2.968226 3.695370 4.458879 4.006796 11 H 2.732978 3.471114 3.091012 3.972430 2.952076 12 C 3.875582 4.473243 4.661157 5.657835 4.525095 13 H 4.473243 4.884134 5.442084 6.406706 5.432428 14 C 4.661157 5.442084 5.157138 6.191191 4.737725 15 H 4.525096 5.432429 4.737726 5.747688 4.141390 16 H 5.657834 6.406705 6.191190 7.235703 5.747686 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 2.468846 3.024610 1.070000 0.000000 11 H 2.148263 3.024610 2.468846 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 2.483995 14 C 3.308098 3.695370 3.091012 2.509019 3.327561 15 H 3.367702 4.006798 2.952078 2.691159 3.641061 16 H 4.234691 4.458877 3.972428 3.490808 4.210284 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 H 3.067328 1.070000 0.000000 14 C 2.640315 1.355200 2.105120 0.000000 15 H 2.432624 2.105120 3.052261 1.070000 0.000000 16 H 3.691219 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 -1.935208 -0.408222 0.100026 2 1 0 -2.440929 -1.334869 -0.074532 3 6 0 -2.575726 0.765416 -0.121059 4 1 0 -3.587170 0.765416 -0.470171 5 1 0 -2.070003 1.692063 0.053498 6 6 0 -0.479485 -0.408222 0.602490 7 1 0 -0.306911 -1.281873 1.195661 8 1 0 -0.306911 0.465429 1.195661 9 6 0 0.479485 -0.408222 -0.602490 10 1 0 0.306911 -1.281873 -1.195661 11 1 0 0.306911 0.465430 -1.195661 12 6 0 1.935208 -0.408222 -0.100026 13 1 0 2.440929 -1.334869 0.074532 14 6 0 2.575726 0.765416 0.121059 15 1 0 2.070005 1.692063 -0.053501 16 1 0 3.587169 0.765416 0.470175 --------------------------------------------------------------------- Rotational constants (GHZ): 9.7446145 1.5936742 1.4954342 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.4362342325 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess 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 of the initial guess is 1-A. 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. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.682884863 A.U. after 11 cycles Convg = 0.9202D-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 -0.050294 -0.054391 0.272101 2 H 0.399335 0.445118 -0.039494 -0.001327 0.001986 -0.030577 3 C 0.526405 -0.039494 5.223073 0.394232 0.400249 -0.089702 4 H -0.050294 -0.001327 0.394232 0.462834 -0.018955 0.002488 5 H -0.054391 0.001986 0.400249 -0.018955 0.464464 -0.001864 6 C 0.272101 -0.030577 -0.089702 0.002488 -0.001864 5.465607 7 H -0.042695 -0.001220 0.002638 -0.000053 0.000056 0.386533 8 H -0.043478 0.001545 -0.000172 0.000048 0.001525 0.391887 9 C -0.089798 0.001050 -0.000082 -0.000052 0.000286 0.228290 10 H 0.000140 0.000375 0.000384 -0.000002 0.000007 -0.046543 11 H -0.000672 0.000086 0.002427 -0.000018 0.000377 -0.045111 12 C 0.005610 -0.000047 -0.000032 0.000001 -0.000012 -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 0.000000 0.000011 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 0.000140 -0.000672 0.005610 2 H -0.001220 0.001545 0.001050 0.000375 0.000086 -0.000047 3 C 0.002638 -0.000172 -0.000082 0.000384 0.002427 -0.000032 4 H -0.000053 0.000048 -0.000052 -0.000002 -0.000018 0.000001 5 H 0.000056 0.001525 0.000286 0.000007 0.000377 -0.000012 6 C 0.386533 0.391887 0.228290 -0.046543 -0.045111 -0.089798 7 H 0.498327 -0.021040 -0.046543 -0.000972 0.003062 0.000140 8 H -0.021040 0.477211 -0.045111 0.003062 -0.000947 -0.000672 9 C -0.046543 -0.045111 5.465607 0.386533 0.391887 0.272101 10 H -0.000972 0.003062 0.386533 0.498327 -0.021040 -0.042695 11 H 0.003062 -0.000947 0.391887 -0.021040 0.477211 -0.043478 12 C 0.000140 -0.000672 0.272101 -0.042695 -0.043478 5.308190 13 H 0.000375 0.000086 -0.030577 -0.001220 0.001545 0.399335 14 C 0.000384 0.002427 -0.089702 0.002638 -0.000172 0.526405 15 H 0.000007 0.000377 -0.001864 0.000056 0.001525 -0.054391 16 H -0.000002 -0.000018 0.002488 -0.000053 0.000048 -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 0.000000 0.000000 5 H 0.000000 0.000000 0.000011 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 -0.001220 0.002638 0.000056 -0.000053 11 H 0.001545 -0.000172 0.001525 0.000048 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 atomic charges: 1 1 C -0.230364 2 H 0.223168 3 C -0.419924 4 H 0.211098 5 H 0.206262 6 C -0.444512 7 H 0.221002 8 H 0.233269 9 C -0.444512 10 H 0.221002 11 H 0.233269 12 C -0.230364 13 H 0.223168 14 C -0.419924 15 H 0.206262 16 H 0.211098 Sum of Mulliken atomic 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 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 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= -869.2844 YYYY= -145.8787 ZZZZ= -96.6063 XXXY= 0.0000 XXXZ= 37.9300 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.7742 ZZZY= 0.0000 XXYY= -167.2788 XXZZ= -187.6422 YYZZ= -41.4197 XXYZ= 0.0000 YYXZ= 0.9829 ZZXY= 0.0000 N-N= 2.144362342325D+02 E-N=-9.669756331574D+02 KE= 2.311256365922D+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 0.052505405 0.010083192 0.004284646 2 1 -0.003979729 -0.001746275 -0.000831830 3 6 -0.049947813 -0.021818176 0.004306245 4 1 0.005391085 0.001930340 -0.001540829 5 1 0.004319250 0.003180167 0.000542839 6 6 -0.008013185 0.025969326 -0.015878441 7 1 -0.006564375 -0.004443230 0.007283528 8 1 0.005924400 -0.002446532 0.005215415 9 6 -0.006232841 -0.026454328 0.015876457 10 1 -0.006849439 0.003986651 -0.007285275 11 1 0.005745683 0.002843783 -0.005213902 12 6 0.053070659 -0.006489426 -0.004270949 13 1 -0.004089485 0.001471637 0.000830931 14 6 -0.051314727 0.018371272 -0.004319359 15 1 0.004525638 -0.002879065 -0.000541544 16 1 0.005509474 -0.001559336 0.001542069 ------------------------------------------------------------------- Cartesian Forces: Max 0.053070659 RMS 0.017229972 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.043159452 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=-1.33308134D-02 EMin= 2.36824087D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06995691 RMS(Int)= 0.00213702 Iteration 2 RMS(Cart)= 0.00278571 RMS(Int)= 0.00013190 Iteration 3 RMS(Cart)= 0.00000348 RMS(Int)= 0.00013187 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013187 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00280 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 0.00205 0.00000 0.00530 0.00530 2.02731 R5 2.02201 0.00241 0.00000 0.00626 0.00626 2.02827 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 0.01030 0.00000 0.02670 0.02670 2.04870 R10 2.02201 0.00813 0.00000 0.02109 0.02109 2.04310 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 0.00421 0.00000 0.02426 0.02426 2.11866 A5 2.09440 0.00262 0.00000 0.01509 0.01509 2.10949 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 -0.00228 0.00000 -0.01076 -0.01103 1.89960 A14 1.91063 -0.00127 0.00000 -0.00407 -0.00426 1.90638 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 -0.00068 0.00000 0.00570 0.00568 1.91632 A18 1.91063 -0.00169 0.00000 -0.00243 -0.00251 1.90812 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 0.00000 -0.00054 0.00000 -0.00704 -0.00684 -0.00683 D2 -3.14159 -0.00061 0.00000 -0.00898 -0.00877 3.13282 D3 -3.14159 -0.00142 0.00000 -0.04157 -0.04178 3.09982 D4 0.00000 -0.00149 0.00000 -0.04350 -0.04371 -0.04371 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 0.00135 0.00000 0.02436 0.02433 -1.02287 D12 1.04720 -0.00132 0.00000 -0.01123 -0.01116 1.03604 D13 3.14159 -0.00029 0.00000 0.00363 0.00371 -3.13788 D14 1.04720 0.00299 0.00000 0.04508 0.04494 1.09214 D15 3.14159 0.00032 0.00000 0.00949 0.00945 -3.13214 D16 -1.04720 0.00135 0.00000 0.02436 0.02433 -1.02287 D17 3.14159 0.00032 0.00000 0.00949 0.00945 -3.13214 D18 -1.04720 -0.00234 0.00000 -0.02610 -0.02604 -1.07323 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 -0.52360 -0.00193 0.00000 -0.06883 -0.06880 -0.59240 D23 2.61799 -0.00105 0.00000 -0.03431 -0.03456 2.58343 D24 -2.61799 0.00001 0.00000 -0.04432 -0.04413 -2.66212 D25 0.52360 0.00089 0.00000 -0.00980 -0.00989 0.51371 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 0.250471 0.001800 NO RMS Displacement 0.069046 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 -0.565541 3.033739 -0.448595 2 1 0 -1.533970 3.469071 -0.609158 3 6 0 0.508651 3.778705 -0.580491 4 1 0 0.440543 4.814352 -0.851987 5 1 0 1.486852 3.368208 -0.417343 6 6 0 -0.512406 1.548869 -0.116927 7 1 0 -1.380421 1.272659 0.470943 8 1 0 0.372339 1.344758 0.469991 9 6 0 -0.482692 0.680855 -1.407037 10 1 0 -1.367328 0.897405 -1.995134 11 1 0 0.386278 0.944662 -1.993727 12 6 0 -0.434818 -0.804194 -1.075369 13 1 0 -1.371444 -1.304373 -0.915053 14 6 0 0.687511 -1.474392 -0.943188 15 1 0 1.635576 -0.998325 -1.106087 16 1 0 0.689916 -2.512275 -0.671700 --------------------------------------------------------------------- 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 2.084590 2.401552 1.072806 0.000000 5 H 2.079702 3.028585 1.073314 1.837120 0.000000 6 C 1.522388 2.230036 2.495920 3.480202 2.719793 7 H 2.147320 2.452431 3.309739 4.196385 3.660823 8 H 2.139177 3.051440 2.654467 3.713538 2.474641 9 C 2.541956 3.084793 3.355982 4.271562 3.475696 10 H 2.756550 2.926117 3.717849 4.462920 4.091532 11 H 2.767243 3.460783 3.169229 4.034974 3.093513 12 C 3.890972 4.436923 4.705104 5.690714 4.640555 13 H 4.436923 4.785996 5.429952 6.381699 5.500053 14 C 4.705104 5.429952 5.268640 6.294252 4.936216 15 H 4.640555 5.500053 4.936216 5.939687 4.423019 16 H 5.690713 6.381698 6.294252 7.333086 5.939687 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 2.164015 2.494499 3.050148 1.084128 0.000000 11 H 2.166813 3.050148 2.496032 1.081160 1.754243 12 C 2.541956 2.756550 2.767243 1.522388 2.147320 13 H 3.084793 2.926117 3.460783 2.230036 2.452432 14 C 3.355982 3.717849 3.169228 2.495920 3.309739 15 H 3.475696 4.091532 3.093513 2.719793 3.660823 16 H 4.271562 4.462920 4.034973 3.480202 4.196385 11 12 13 14 15 11 H 0.000000 12 C 2.139177 0.000000 13 H 3.051440 1.073847 0.000000 14 C 2.654467 1.313872 2.066155 0.000000 15 H 2.474641 2.079702 3.028585 1.073314 0.000000 16 H 3.713538 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 0.116344 3 6 0 2.631805 0.716701 0.115085 4 1 0 3.632096 0.683830 0.501414 5 1 0 2.209392 1.680391 -0.096741 6 6 0 0.503989 -0.379564 -0.592178 7 1 0 0.325094 -1.256397 -1.204136 8 1 0 0.337311 0.497802 -1.201568 9 6 0 -0.503989 -0.379564 0.592178 10 1 0 -0.325094 -1.256397 1.204136 11 1 0 -0.337311 0.497802 1.201568 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 -2.209392 1.680391 0.096742 16 1 0 -3.632096 0.683830 -0.501415 --------------------------------------------------------------------- Rotational constants (GHZ): 10.4157659 1.5470399 1.4667871 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.6952573796 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.690151390 A.U. after 12 cycles Convg = 0.9018D-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 0.000012519 -0.006922238 0.000091174 2 1 -0.002148071 -0.001396787 -0.000919719 3 6 -0.000743192 0.001227726 0.000452076 4 1 0.002353989 0.000511478 0.000402712 5 1 0.002225729 0.002108522 -0.000478097 6 6 -0.003044726 0.006176412 -0.002206249 7 1 0.000557971 -0.000754882 0.001258611 8 1 0.000826369 -0.002138626 0.000343116 9 6 -0.002618235 -0.006369138 0.002205529 10 1 0.000505675 0.000791069 -0.001258470 11 1 0.000679109 0.002189865 -0.000342917 12 6 -0.000458212 0.006907052 -0.000091277 13 1 -0.002238316 0.001247480 0.000919171 14 6 -0.000657872 -0.001275423 -0.000452271 15 1 0.002363836 -0.001952291 0.000478713 16 1 0.002383426 -0.000350219 -0.000402102 ------------------------------------------------------------------- Cartesian Forces: Max 0.006922238 RMS 0.002356901 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005280505 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 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=-2.12136145D-03 EMin= 2.34239479D-03 Quartic linear search produced a step of 0.06585. Iteration 1 RMS(Cart)= 0.11769548 RMS(Int)= 0.00641558 Iteration 2 RMS(Cart)= 0.01013201 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 2.02731 0.00024 0.00035 0.00082 0.00117 2.02848 R5 2.02827 0.00115 0.00041 0.00340 0.00381 2.03208 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 2.04870 0.00043 0.00176 0.00191 0.00367 2.05238 R10 2.04310 0.00127 0.00139 0.00412 0.00551 2.04861 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 2.11866 0.00129 0.00160 0.00890 0.01048 2.12914 A5 2.10949 0.00228 0.00099 0.01509 0.01607 2.12556 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 1.89960 0.00030 -0.00073 -0.00359 -0.00435 1.89525 A14 1.90638 -0.00049 -0.00028 -0.00542 -0.00574 1.90063 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 1.91632 0.00059 0.00037 0.00370 0.00406 1.92038 A18 1.90812 0.00183 -0.00017 0.01882 0.01865 1.92677 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 -0.00683 0.00026 -0.00045 0.00466 0.00415 -0.00268 D2 3.13282 -0.00002 -0.00058 -0.00555 -0.00619 3.12664 D3 3.09982 0.00041 -0.00275 0.02098 0.01829 3.11811 D4 -0.04371 0.00012 -0.00288 0.01078 0.00795 -0.03576 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 -0.13650 -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 -1.02287 0.00077 0.00160 0.03768 0.03926 -0.98361 D12 1.03604 -0.00018 -0.00073 0.02183 0.02111 1.05715 D13 -3.13788 0.00081 0.00024 0.03859 0.03882 -3.09906 D14 1.09214 0.00073 0.00296 0.03677 0.03969 1.13183 D15 -3.13214 -0.00022 0.00062 0.02092 0.02155 -3.11059 D16 -1.02287 0.00077 0.00160 0.03768 0.03926 -0.98361 D17 -3.13214 -0.00022 0.00062 0.02092 0.02155 -3.11059 D18 -1.07323 -0.00117 -0.00171 0.00507 0.00340 -1.06983 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 -0.15300 -0.15453 -1.74906 D22 -0.59240 -0.00028 -0.00453 -0.13126 -0.13581 -0.72821 D23 2.58343 -0.00050 -0.00228 -0.14775 -0.14997 2.43346 D24 -2.66212 -0.00088 -0.00291 -0.13395 -0.13690 -2.79902 D25 0.51371 -0.00110 -0.00065 -0.15044 -0.15106 0.36265 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 0.00466 0.00415 -0.00268 Item Value Threshold Converged? Maximum Force 0.005281 0.000450 NO RMS Force 0.001795 0.000300 NO Maximum Displacement 0.365361 0.001800 NO RMS Displacement 0.120329 0.001200 NO Predicted change in Energy=-1.433710D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.557948 3.031179 -0.509053 2 1 0 -1.530431 3.389701 -0.799706 3 6 0 0.470774 3.850905 -0.520886 4 1 0 0.375709 4.878522 -0.816200 5 1 0 1.453506 3.530846 -0.224008 6 6 0 -0.478220 1.568951 -0.131048 7 1 0 -1.338333 1.293213 0.472047 8 1 0 0.411041 1.379273 0.459256 9 6 0 -0.447223 0.663144 -1.392907 10 1 0 -1.323939 0.879761 -1.996227 11 1 0 0.427235 0.912858 -1.982982 12 6 0 -0.427432 -0.801124 -1.014909 13 1 0 -1.373360 -1.224948 -0.724505 14 6 0 0.654647 -1.548999 -1.002803 15 1 0 1.613417 -1.162852 -1.299428 16 1 0 0.629604 -2.580705 -0.707504 --------------------------------------------------------------------- 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 2.092542 2.418725 1.073426 0.000000 5 H 2.092096 3.042241 1.075331 1.824436 0.000000 6 C 1.512401 2.206668 2.501975 3.485956 2.754857 7 H 2.142914 2.459577 3.286422 4.177554 3.644977 8 H 2.146009 3.065310 2.659551 3.724618 2.486534 9 C 2.530029 2.993215 3.430008 4.333499 3.633566 10 H 2.725258 2.788207 3.771648 4.502373 4.228855 11 H 2.762306 3.371549 3.282033 4.134069 3.316788 12 C 3.867748 4.338886 4.763634 5.739591 4.788467 13 H 4.338886 4.617933 5.404311 6.349803 5.555110 14 C 4.763634 5.404311 5.424484 6.436277 5.200916 15 H 4.788467 5.555110 5.200916 6.185761 4.817977 16 H 5.739591 6.349803 6.436277 7.464338 6.185761 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 2.160814 2.502703 3.047797 1.086071 0.000000 11 H 2.163323 3.047797 2.486430 1.084076 1.751537 12 C 2.530029 2.725258 2.762306 1.512401 2.142914 13 H 2.993215 2.788207 3.371549 2.206668 2.459577 14 C 3.430008 3.771647 3.282033 2.501975 3.286422 15 H 3.633566 4.228854 3.316787 2.754857 3.644977 16 H 4.333499 4.502372 4.134069 3.485956 4.177554 11 12 13 14 15 11 H 0.000000 12 C 2.146009 0.000000 13 H 3.065310 1.076449 0.000000 14 C 2.659551 1.315431 2.072504 0.000000 15 H 2.486534 2.092096 3.042241 1.075331 0.000000 16 H 3.724618 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 3.700714 0.619710 0.483535 5 1 0 2.394496 1.651112 -0.263843 6 6 0 0.522780 -0.346227 -0.574574 7 1 0 0.347533 -1.215144 -1.202124 8 1 0 0.372354 0.536143 -1.186143 9 6 0 -0.522780 -0.346227 0.574574 10 1 0 -0.347533 -1.215145 1.202124 11 1 0 -0.372354 0.536143 1.186143 12 6 0 -1.933632 -0.376213 0.030560 13 1 0 -2.288987 -1.335974 -0.303091 14 6 0 -2.711297 0.679799 -0.071603 15 1 0 -2.394496 1.651112 0.263844 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 basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.1378507221 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.691741025 A.U. after 12 cycles Convg = 0.3807D-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 -0.000911925 -0.001649940 0.001209662 2 1 0.000197477 -0.000291482 -0.001202839 3 6 0.000974441 0.001034931 0.001036094 4 1 -0.000092512 -0.000087846 -0.000228302 5 1 -0.000280470 -0.000038469 -0.000305612 6 6 -0.000192544 0.000500064 0.000448634 7 1 0.000391440 0.000614923 0.000416876 8 1 -0.000088116 -0.000019476 -0.000803779 9 6 -0.000157979 -0.000511990 -0.000448679 10 1 0.000432456 -0.000586876 -0.000416771 11 1 -0.000089446 0.000013431 0.000803758 12 6 -0.001021690 0.001584122 -0.001209893 13 1 0.000176883 0.000304220 0.001202868 14 6 0.001042832 -0.000966262 -0.001035817 15 1 -0.000282518 0.000019300 0.000305522 16 1 -0.000098330 0.000081350 0.000228277 ------------------------------------------------------------------- Cartesian Forces: Max 0.001649940 RMS 0.000700348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001119806 RMS 0.000402982 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -1.59D-03 DEPred=-1.43D-03 R= 1.11D+00 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=-9.50184282D-04 EMin= 1.63812800D-03 Quartic linear search produced a step of 0.63491. Iteration 1 RMS(Cart)= 0.14930241 RMS(Int)= 0.01547008 Iteration 2 RMS(Cart)= 0.02293589 RMS(Int)= 0.00028273 Iteration 3 RMS(Cart)= 0.00038415 RMS(Int)= 0.00004325 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00004325 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03419 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 2.02848 -0.00001 0.00074 -0.00038 0.00036 2.02884 R5 2.03208 -0.00033 0.00242 -0.00260 -0.00018 2.03190 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 2.05238 -0.00023 0.00233 -0.00177 0.00056 2.05293 R10 2.04861 -0.00051 0.00350 -0.00365 -0.00015 2.04846 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 2.12914 -0.00013 0.00666 -0.00468 0.00192 2.13107 A5 2.12556 -0.00001 0.01020 -0.00583 0.00432 2.12988 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 1.89525 0.00038 -0.00276 0.00561 0.00283 1.89809 A14 1.90063 -0.00008 -0.00365 0.00212 -0.00155 1.89908 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 1.92038 -0.00036 0.00258 -0.00750 -0.00493 1.91545 A18 1.92677 0.00017 0.01184 -0.00544 0.00640 1.93317 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 2.12988 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 -0.00268 -0.00004 0.00264 0.00434 0.00697 0.00428 D2 3.12664 0.00036 -0.00393 0.02973 0.02579 -3.13076 D3 3.11811 -0.00034 0.01161 -0.03377 -0.02215 3.09596 D4 -0.03576 0.00006 0.00505 -0.00838 -0.00332 -0.03908 D5 -0.72821 -0.00074 -0.08623 -0.14787 -0.23410 -0.96231 D6 -2.79902 -0.00064 -0.08692 -0.14612 -0.23304 -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 0.15751 D10 -1.74906 -0.00029 -0.09811 -0.10859 -0.20670 -1.95576 D11 -0.98361 0.00002 0.02493 -0.00163 0.02328 -0.96033 D12 1.05715 0.00020 0.01340 0.00873 0.02214 1.07929 D13 -3.09906 0.00029 0.02465 0.00368 0.02832 -3.07073 D14 1.13183 -0.00025 0.02520 -0.00694 0.01824 1.15007 D15 -3.11059 -0.00007 0.01368 0.00341 0.01710 -3.09350 D16 -0.98361 0.00002 0.02493 -0.00163 0.02328 -0.96033 D17 -3.11059 -0.00007 0.01368 0.00341 0.01710 -3.09350 D18 -1.06983 0.00012 0.00216 0.01377 0.01596 -1.05387 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 -0.72821 -0.00074 -0.08623 -0.14787 -0.23409 -0.96231 D23 2.43346 -0.00046 -0.09522 -0.11098 -0.20619 2.22726 D24 -2.79902 -0.00064 -0.08692 -0.14612 -0.23304 -3.03207 D25 0.36265 -0.00036 -0.09591 -0.10924 -0.20514 0.15751 D26 -0.03576 0.00006 0.00505 -0.00838 -0.00332 -0.03908 D27 3.11811 -0.00034 0.01161 -0.03377 -0.02215 3.09596 D28 3.12664 0.00036 -0.00393 0.02972 0.02579 -3.13076 D29 -0.00268 -0.00004 0.00264 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 0.541434 0.001800 NO RMS Displacement 0.164831 0.001200 NO Predicted change in Energy=-9.514988D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.538810 3.033441 -0.578475 2 1 0 -1.451708 3.303460 -1.082756 3 6 0 0.413020 3.930075 -0.426026 4 1 0 0.312085 4.936246 -0.786698 5 1 0 1.342310 3.697889 0.062478 6 6 0 -0.440048 1.593388 -0.147524 7 1 0 -1.295122 1.335933 0.471149 8 1 0 0.452870 1.429958 0.444961 9 6 0 -0.407482 0.641359 -1.376420 10 1 0 -1.277923 0.840079 -1.995317 11 1 0 0.472409 0.865136 -1.968674 12 6 0 -0.408203 -0.802080 -0.945482 13 1 0 -1.300757 -1.133556 -0.441435 14 6 0 0.602435 -1.631912 -1.097677 15 1 0 1.513912 -1.337068 -1.585942 16 1 0 0.570060 -2.642621 -0.737022 --------------------------------------------------------------------- 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 2.094767 2.421695 1.073617 0.000000 5 H 2.095454 3.045271 1.075233 1.820987 0.000000 6 C 1.506394 2.196010 2.503077 3.485533 2.765832 7 H 2.134303 2.512032 3.232993 4.138544 3.563972 8 H 2.145229 3.077555 2.647790 3.718987 2.465950 9 C 2.525078 2.874618 3.520245 4.394496 3.804547 10 H 2.713774 2.632721 3.856169 4.557134 4.389445 11 H 2.767086 3.229939 3.431784 4.242253 3.592604 12 C 3.855252 4.238302 4.830893 5.785534 4.932545 13 H 4.238302 4.485665 5.345805 6.289909 5.530153 14 C 4.830893 5.345804 5.605594 6.581923 5.504558 15 H 4.932545 5.530153 5.504558 6.437207 5.300710 16 H 5.785534 6.289909 6.581923 7.583419 6.437207 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 2.164220 2.515875 3.049353 1.086366 0.000000 11 H 2.163220 3.049353 2.478919 1.083997 1.750714 12 C 2.525078 2.713774 2.767086 1.506394 2.134303 13 H 2.874618 2.632721 3.229939 2.196010 2.512032 14 C 3.520245 3.856169 3.431784 2.503077 3.232993 15 H 3.804547 4.389445 3.592604 2.765832 3.563971 16 H 4.394497 4.557134 4.242253 3.485533 4.138544 11 12 13 14 15 11 H 0.000000 12 C 2.145229 0.000000 13 H 3.077555 1.077308 0.000000 14 C 2.647790 1.316501 2.073922 0.000000 15 H 2.465950 2.095454 3.045271 1.075233 0.000000 16 H 3.718987 2.094767 2.421695 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 -1.260954 0.596185 3 6 0 2.802755 0.624097 0.015367 4 1 0 3.758654 0.557404 0.499580 5 1 0 2.602341 1.545014 -0.502198 6 6 0 0.549507 -0.307935 -0.549948 7 1 0 0.400597 -1.171192 -1.192446 8 1 0 0.431520 0.578983 -1.161917 9 6 0 -0.549507 -0.307935 0.549948 10 1 0 -0.400597 -1.171191 1.192447 11 1 0 -0.431520 0.578983 1.161917 12 6 0 -1.926744 -0.357705 -0.058299 13 1 0 -2.162143 -1.260954 -0.596184 14 6 0 -2.802755 0.624097 -0.015368 15 1 0 -2.602341 1.545014 0.502198 16 1 0 -3.758654 0.557403 -0.499580 --------------------------------------------------------------------- Rotational constants (GHZ): 12.1994476 1.4366220 1.3887623 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.5415083635 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.692481294 A.U. after 12 cycles Convg = 0.5167D-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 0.001544205 0.000936353 -0.002099355 2 1 0.000051891 0.000350515 0.000580248 3 6 0.000704084 0.000383705 0.000023478 4 1 -0.000997140 -0.000055508 0.000416572 5 1 -0.000616116 -0.000669467 -0.000004520 6 6 -0.000302298 -0.001767684 0.000819572 7 1 -0.000332797 -0.000136709 0.000067958 8 1 -0.000041776 0.000665501 -0.000326592 9 6 -0.000421585 0.001743036 -0.000819656 10 1 -0.000341307 0.000113763 -0.000068045 11 1 0.000003494 -0.000666801 0.000326585 12 6 0.001603742 -0.000829206 0.002099731 13 1 0.000075766 -0.000346163 -0.000580210 14 6 0.000728541 -0.000334944 -0.000023318 15 1 -0.000660208 0.000626028 0.000004373 16 1 -0.000998495 -0.000012419 -0.000416821 ------------------------------------------------------------------- Cartesian Forces: Max 0.002099731 RMS 0.000799638 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001168909 RMS 0.000477044 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 Swaping is turned off. Update second derivatives using D2CorX and points 3 4 DE= -7.40D-04 DEPred=-9.51D-04 R= 7.78D-01 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=-5.46057202D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.94978 0.05022 Iteration 1 RMS(Cart)= 0.04981752 RMS(Int)= 0.00116240 Iteration 2 RMS(Cart)= 0.00222029 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 (DIIS) (GDIIS) (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 2.02884 -0.00010 -0.00002 -0.00019 -0.00021 2.02863 R5 2.03190 -0.00039 0.00001 -0.00120 -0.00119 2.03071 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 2.05293 0.00033 -0.00003 0.00100 0.00097 2.05390 R10 2.04846 -0.00031 0.00001 -0.00096 -0.00095 2.04751 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 2.13107 -0.00049 -0.00010 -0.00286 -0.00301 2.12806 A5 2.12988 -0.00058 -0.00022 -0.00328 -0.00355 2.12633 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 1.89809 -0.00025 -0.00014 0.00076 0.00062 1.89870 A14 1.89908 0.00026 0.00008 0.00132 0.00139 1.90047 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 1.91545 0.00013 0.00025 0.00087 0.00111 1.91656 A18 1.93317 -0.00065 -0.00032 -0.00633 -0.00665 1.92652 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 2.12988 -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 0.00428 0.00027 -0.00035 -0.00362 -0.00395 0.00033 D2 -3.13076 -0.00042 -0.00130 -0.02330 -0.02457 3.12785 D3 3.09596 0.00101 0.00111 0.04343 0.04452 3.14048 D4 -0.03908 0.00032 0.00017 0.02375 0.02389 -0.01519 D5 -0.96231 0.00028 0.01176 -0.04457 -0.03280 -0.99510 D6 -3.03207 0.00036 0.01170 -0.04413 -0.03242 -3.06448 D7 1.13785 0.00026 0.01178 -0.04229 -0.03049 1.10736 D8 2.22726 -0.00042 0.01035 -0.08972 -0.07938 2.14789 D9 0.15751 -0.00034 0.01030 -0.08929 -0.07900 0.07851 D10 -1.95576 -0.00044 0.01038 -0.08744 -0.07708 -2.03284 D11 -0.96033 -0.00026 -0.00117 -0.01559 -0.01676 -0.97710 D12 1.07929 -0.00003 -0.00111 -0.01162 -0.01273 1.06656 D13 -3.07073 -0.00046 -0.00142 -0.01790 -0.01933 -3.09006 D14 1.15007 -0.00006 -0.00092 -0.01328 -0.01420 1.13587 D15 -3.09350 0.00017 -0.00086 -0.00931 -0.01016 -3.10366 D16 -0.96033 -0.00026 -0.00117 -0.01559 -0.01676 -0.97710 D17 -3.09350 0.00017 -0.00086 -0.00931 -0.01016 -3.10366 D18 -1.05387 0.00040 -0.00080 -0.00533 -0.00613 -1.06000 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 -0.07708 -2.03284 D22 -0.96231 0.00028 0.01176 -0.04457 -0.03280 -0.99510 D23 2.22726 -0.00042 0.01035 -0.08972 -0.07938 2.14789 D24 -3.03207 0.00036 0.01170 -0.04414 -0.03242 -3.06448 D25 0.15751 -0.00034 0.01030 -0.08929 -0.07900 0.07851 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 0.148807 0.001800 NO RMS Displacement 0.049834 0.001200 NO Predicted change in Energy=-1.581438D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.519884 3.039663 -0.618537 2 1 0 -1.413633 3.300666 -1.159906 3 6 0 0.402245 3.953226 -0.405234 4 1 0 0.293772 4.962061 -0.755802 5 1 0 1.301257 3.734255 0.141214 6 6 0 -0.434916 1.606349 -0.158038 7 1 0 -1.294790 1.367127 0.462200 8 1 0 0.455186 1.454544 0.440821 9 6 0 -0.401483 0.628778 -1.365905 10 1 0 -1.275473 0.808979 -1.986368 11 1 0 0.476391 0.840764 -1.964534 12 6 0 -0.388908 -0.807001 -0.905415 13 1 0 -1.262980 -1.128180 -0.364275 14 6 0 0.593264 -1.655743 -1.118471 15 1 0 1.475447 -1.376140 -1.664688 16 1 0 0.553553 -2.669622 -0.767922 --------------------------------------------------------------------- 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 2.092007 2.416354 1.073505 0.000000 5 H 2.091945 3.041635 1.074605 1.824054 0.000000 6 C 1.507870 2.198258 2.503953 3.485558 2.762577 7 H 2.136784 2.526643 3.212518 4.114682 3.527858 8 H 2.141403 3.076196 2.638565 3.709534 2.450037 9 C 2.526845 2.864589 3.552580 4.430909 3.848989 10 H 2.723569 2.628808 3.898847 4.607050 4.441101 11 H 2.763952 3.204799 3.482002 4.298776 3.672447 12 C 3.859571 4.241198 4.851378 5.811241 4.957327 13 H 4.241198 4.502266 5.347461 6.298239 5.520335 14 C 4.851378 5.347461 5.657361 6.634497 5.580334 15 H 4.957327 5.520335 5.580334 6.511161 5.422892 16 H 5.811241 6.298239 6.634497 7.636113 6.511161 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 2.163338 0.000000 10 H 2.164514 2.511451 3.050111 1.086878 0.000000 11 H 2.163337 3.050111 2.482520 1.083493 1.752288 12 C 2.526845 2.723569 2.763952 1.507870 2.136784 13 H 2.864589 2.628808 3.204799 2.198258 2.526643 14 C 3.552580 3.898847 3.482002 2.503953 3.212518 15 H 3.848989 4.441100 3.672447 2.762577 3.527858 16 H 4.430909 4.607050 4.298776 3.485558 4.114682 11 12 13 14 15 11 H 0.000000 12 C 2.141403 0.000000 13 H 3.076196 1.077028 0.000000 14 C 2.638565 1.315453 2.071902 0.000000 15 H 2.450037 2.091945 3.041635 1.074605 0.000000 16 H 3.709534 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 -2.148185 -1.226204 -0.672980 3 6 0 -2.828680 0.610921 0.001318 4 1 0 -3.788573 0.536786 -0.473574 5 1 0 -2.649851 1.502034 0.574654 6 6 0 -0.561058 -0.305564 0.537718 7 1 0 -0.430812 -1.172998 1.179511 8 1 0 -0.455709 0.578936 1.154580 9 6 0 0.561058 -0.305564 -0.537718 10 1 0 0.430812 -1.172998 -1.179511 11 1 0 0.455709 0.578936 -1.154580 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 2.649851 1.502034 -0.574654 16 1 0 3.788573 0.536786 0.473574 --------------------------------------------------------------------- Rotational constants (GHZ): 12.5403196 1.4171878 1.3751004 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.2787500815 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.692562086 A.U. after 13 cycles Convg = 0.2193D-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 -0.001502751 0.000417178 0.001316698 2 1 0.000217910 -0.000162082 -0.000533476 3 6 0.000579950 0.000852020 0.000704817 4 1 0.000039161 -0.000215204 -0.000380954 5 1 0.000185906 -0.000199338 -0.000341425 6 6 0.000543841 -0.000848640 -0.001520724 7 1 -0.000135462 0.000296793 -0.000185209 8 1 0.000062310 0.000130758 0.000122027 9 6 0.000484474 0.000883636 0.001520846 10 1 -0.000115013 -0.000305315 0.000185177 11 1 0.000071088 -0.000126217 -0.000122011 12 6 -0.001470551 -0.000518377 -0.001317055 13 1 0.000206238 0.000176516 0.000533517 14 6 0.000636739 -0.000810600 -0.000704643 15 1 0.000171827 0.000211512 0.000341461 16 1 0.000024334 0.000217362 0.000380954 ------------------------------------------------------------------- Cartesian Forces: Max 0.001520846 RMS 0.000644602 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000935565 RMS 0.000328102 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 Swaping is turned off. Update second derivatives using D2CorX and points 4 5 DE= -8.08D-05 DEPred=-1.58D-04 R= 5.11D-01 SS= 1.41D+00 RLast= 2.27D-01 DXNew= 2.4000D+00 6.8020D-01 Trust test= 5.11D-01 RLast= 2.27D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00197 0.00237 0.00242 0.01259 0.01798 Eigenvalues --- 0.02635 0.02681 0.02682 0.03647 0.04105 Eigenvalues --- 0.04377 0.05375 0.05431 0.08934 0.09127 Eigenvalues --- 0.12522 0.12605 0.15207 0.15951 0.16000 Eigenvalues --- 0.16000 0.16000 0.16027 0.20587 0.21951 Eigenvalues --- 0.22000 0.22661 0.27100 0.28519 0.28939 Eigenvalues --- 0.37089 0.37215 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37235 0.37289 0.37383 Eigenvalues --- 0.53930 0.63843 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-2.05702617D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.66869 0.30658 0.02473 Iteration 1 RMS(Cart)= 0.01775211 RMS(Int)= 0.00016390 Iteration 2 RMS(Cart)= 0.00025551 RMS(Int)= 0.00001833 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00001833 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (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 2.02863 -0.00008 0.00006 -0.00027 -0.00021 2.02842 R5 2.03071 0.00002 0.00040 -0.00036 0.00004 2.03075 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 2.05390 -0.00006 -0.00033 0.00015 -0.00019 2.05372 R10 2.04751 0.00010 0.00032 -0.00019 0.00013 2.04764 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 2.12806 -0.00016 0.00095 -0.00189 -0.00094 2.12711 A5 2.12633 -0.00001 0.00107 -0.00138 -0.00031 2.12601 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 1.89870 -0.00018 -0.00027 -0.00069 -0.00096 1.89775 A14 1.90047 -0.00014 -0.00042 0.00143 0.00101 1.90149 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 1.91656 -0.00051 -0.00025 -0.00206 -0.00231 1.91425 A18 1.92652 -0.00031 0.00205 -0.00309 -0.00105 1.92547 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 0.00033 -0.00011 0.00114 0.00186 0.00299 0.00333 D2 3.12785 0.00060 0.00750 0.00880 0.01629 -3.13904 D3 3.14048 -0.00058 -0.01420 0.00073 -0.01347 3.12701 D4 -0.01519 0.00013 -0.00783 0.00766 -0.00017 -0.01535 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 0.00995 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 -0.97710 0.00002 0.00498 -0.00670 -0.00172 -0.97882 D12 1.06656 0.00007 0.00367 -0.00483 -0.00116 1.06540 D13 -3.09006 0.00019 0.00570 -0.00569 0.00002 -3.09004 D14 1.13587 -0.00014 0.00425 -0.00772 -0.00346 1.13241 D15 -3.10366 -0.00010 0.00294 -0.00584 -0.00290 -3.10656 D16 -0.97710 0.00002 0.00498 -0.00670 -0.00172 -0.97882 D17 -3.10366 -0.00010 0.00294 -0.00584 -0.00290 -3.10656 D18 -1.06000 -0.00005 0.00164 -0.00397 -0.00234 -1.06234 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 -0.99510 -0.00030 0.01665 -0.00578 0.01087 -0.98423 D23 2.14789 0.00015 0.03140 -0.00469 0.02672 2.17460 D24 -3.06448 -0.00002 0.01650 -0.00411 0.01238 -3.05210 D25 0.07851 0.00043 0.03125 -0.00302 0.02823 0.10674 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 0.053883 0.001800 NO RMS Displacement 0.017720 0.001200 NO Predicted change in Energy=-4.048283D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.526016 3.040829 -0.606515 2 1 0 -1.423995 3.308734 -1.137392 3 6 0 0.409582 3.945602 -0.410245 4 1 0 0.305682 4.954110 -0.762795 5 1 0 1.319659 3.715153 0.112705 6 6 0 -0.440897 1.603104 -0.156208 7 1 0 -1.301849 1.361473 0.461422 8 1 0 0.448444 1.448536 0.443202 9 6 0 -0.407670 0.631608 -1.367737 10 1 0 -1.282901 0.814140 -1.985592 11 1 0 0.469257 0.846299 -1.966917 12 6 0 -0.394943 -0.808581 -0.917439 13 1 0 -1.272764 -1.136933 -0.386792 14 6 0 0.600065 -1.647637 -1.113458 15 1 0 1.492501 -1.355831 -1.636174 16 1 0 0.564893 -2.660879 -0.760926 --------------------------------------------------------------------- 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 2.092078 2.416479 1.073395 0.000000 5 H 2.092488 3.042295 1.074627 1.824737 0.000000 6 C 1.508998 2.199631 2.505024 3.486341 2.762721 7 H 2.136034 2.522488 3.219708 4.121881 3.540300 8 H 2.141699 3.076466 2.639170 3.709968 2.450673 9 C 2.529389 2.872799 3.545031 4.422539 3.831922 10 H 2.726329 2.638626 3.892591 4.599802 4.426290 11 H 2.767169 3.214980 3.468784 4.283781 3.643945 12 C 3.864171 4.249660 4.848377 5.807185 4.946234 13 H 4.249660 4.511122 5.353783 6.303466 5.523848 14 C 4.848377 5.353783 5.640488 6.617604 5.548045 15 H 4.946234 5.523848 5.548045 6.479714 5.366874 16 H 5.807185 6.303466 6.617604 7.619400 6.479714 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 2.162887 2.507550 3.049435 1.086780 0.000000 11 H 2.163285 3.049435 2.484310 1.083564 1.752552 12 C 2.529389 2.726329 2.767169 1.508998 2.136034 13 H 2.872799 2.638626 3.214980 2.199631 2.522488 14 C 3.545031 3.892591 3.468784 2.505024 3.219708 15 H 3.831922 4.426290 3.643945 2.762721 3.540300 16 H 4.422539 4.599802 4.283781 3.486341 4.121881 11 12 13 14 15 11 H 0.000000 12 C 2.141699 0.000000 13 H 3.076466 1.077019 0.000000 14 C 2.639170 1.316237 2.072764 0.000000 15 H 2.450673 2.092488 3.042295 1.074627 0.000000 16 H 3.709968 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 -2.159408 -1.235174 -0.651545 3 6 0 -2.820243 0.619102 -0.002464 4 1 0 -3.779443 0.549526 -0.479194 5 1 0 -2.626670 1.520881 0.549033 6 6 0 -0.558234 -0.310543 0.539956 7 1 0 -0.425262 -1.179137 1.179451 8 1 0 -0.450196 0.573103 1.157701 9 6 0 0.558234 -0.310543 -0.539956 10 1 0 0.425262 -1.179137 -1.179451 11 1 0 0.450196 0.573103 -1.157702 12 6 0 1.930101 -0.346760 0.087534 13 1 0 2.159408 -1.235174 0.651545 14 6 0 2.820243 0.619102 0.002464 15 1 0 2.626670 1.520881 -0.549033 16 1 0 3.779443 0.549526 0.479194 --------------------------------------------------------------------- Rotational constants (GHZ): 12.3826457 1.4225601 1.3775741 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.2732085934 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.692600902 A.U. after 10 cycles Convg = 0.6324D-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 -0.000046888 0.000053616 0.000147410 2 1 -0.000027032 -0.000007679 0.000014203 3 6 0.000057553 -0.000200094 -0.000141022 4 1 -0.000037387 -0.000021198 -0.000010682 5 1 -0.000078689 0.000014246 0.000099584 6 6 0.000168288 -0.000265353 -0.000377161 7 1 -0.000033533 0.000115670 0.000055882 8 1 0.000006867 0.000041703 0.000062269 9 6 0.000149757 0.000276181 0.000377204 10 1 -0.000025575 -0.000117682 -0.000055890 11 1 0.000009703 -0.000041139 -0.000062267 12 6 -0.000043095 -0.000056679 -0.000147421 13 1 -0.000027489 0.000005823 -0.000014213 14 6 0.000043777 0.000203543 0.000141037 15 1 -0.000077514 -0.000019564 -0.000099607 16 1 -0.000038743 0.000018607 0.000010674 ------------------------------------------------------------------- Cartesian Forces: Max 0.000377204 RMS 0.000124763 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000285117 RMS 0.000075770 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping 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 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=-9.89221505D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.88310 0.07311 0.05131 -0.00752 Iteration 1 RMS(Cart)= 0.00268056 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 (DIIS) (GDIIS) (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 2.02842 -0.00001 0.00004 -0.00008 -0.00005 2.02838 R5 2.03075 -0.00002 0.00005 -0.00010 -0.00006 2.03069 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 2.05372 0.00003 -0.00002 0.00009 0.00007 2.05379 R10 2.04764 0.00003 0.00003 0.00005 0.00008 2.04772 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 2.12711 -0.00004 0.00026 -0.00058 -0.00032 2.12679 A5 2.12601 0.00000 0.00022 -0.00027 -0.00004 2.12597 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 1.89775 0.00009 0.00011 0.00039 0.00050 1.89825 A14 1.90149 0.00006 -0.00019 0.00106 0.00086 1.90235 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 1.91425 -0.00009 0.00018 -0.00143 -0.00124 1.91301 A18 1.92547 0.00000 0.00046 -0.00049 -0.00002 1.92545 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 0.00333 0.00001 -0.00012 0.00098 0.00086 0.00418 D2 -3.13904 -0.00010 -0.00063 -0.00170 -0.00234 -3.14138 D3 3.12701 -0.00001 -0.00054 -0.00002 -0.00056 3.12645 D4 -0.01535 -0.00012 -0.00105 -0.00270 -0.00375 -0.01911 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 -0.97882 -0.00001 0.00111 0.00079 0.00190 -0.97692 D12 1.06540 0.00005 0.00086 0.00172 0.00258 1.06798 D13 -3.09004 0.00007 0.00106 0.00207 0.00313 -3.08692 D14 1.13241 -0.00008 0.00116 -0.00049 0.00068 1.13308 D15 -3.10656 -0.00003 0.00091 0.00044 0.00136 -3.10520 D16 -0.97882 -0.00001 0.00111 0.00079 0.00190 -0.97692 D17 -3.10656 -0.00003 0.00091 0.00044 0.00136 -3.10520 D18 -1.06234 0.00003 0.00066 0.00137 0.00204 -1.06030 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 -0.98423 -0.00005 -0.00160 -0.00114 -0.00273 -0.98697 D23 2.17460 -0.00003 -0.00120 -0.00018 -0.00137 2.17323 D24 -3.05210 0.00003 -0.00178 -0.00009 -0.00187 -3.05397 D25 0.10674 0.00005 -0.00138 0.00087 -0.00051 0.10623 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 0.007305 0.001800 NO RMS Displacement 0.002681 0.001200 NO Predicted change in Energy=-1.719033D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.526103 3.040394 -0.606845 2 1 0 -1.423655 3.306521 -1.139377 3 6 0 0.408108 3.946309 -0.409882 4 1 0 0.303020 4.954491 -0.762938 5 1 0 1.316630 3.717845 0.116570 6 6 0 -0.438805 1.603060 -0.156477 7 1 0 -1.299463 1.361660 0.461722 8 1 0 0.450786 1.449932 0.443007 9 6 0 -0.405587 0.631794 -1.367467 10 1 0 -1.280508 0.814116 -1.985891 11 1 0 0.471689 0.845065 -1.966721 12 6 0 -0.395060 -0.808153 -0.917108 13 1 0 -1.272575 -1.134703 -0.384807 14 6 0 0.598643 -1.648443 -1.113822 15 1 0 1.489663 -1.358723 -1.640040 16 1 0 0.562263 -2.661441 -0.760784 --------------------------------------------------------------------- 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 2.091788 2.416386 1.073370 0.000000 5 H 2.092352 3.042327 1.074597 1.824893 0.000000 6 C 1.508768 2.199500 2.504454 3.485712 2.761960 7 H 2.134964 2.522187 3.218059 4.120216 3.537610 8 H 2.141511 3.076425 2.638397 3.709187 2.449423 9 C 2.528720 2.871002 3.544726 4.421911 3.833029 10 H 2.725291 2.636126 3.891769 4.598466 4.426863 11 H 2.768451 3.214901 3.470664 4.285432 3.647861 12 C 3.863256 4.247111 4.848430 5.806820 4.948033 13 H 4.247111 4.507401 5.351823 6.301092 5.522914 14 C 4.848430 5.351823 5.642082 6.618856 5.552154 15 H 4.948033 5.522914 5.552154 6.483372 5.374678 16 H 5.806820 6.301092 6.618856 7.620343 6.483372 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 2.162789 2.508182 3.049785 1.086820 0.000000 11 H 2.163456 3.049785 2.484570 1.083606 1.752574 12 C 2.528720 2.725291 2.768451 1.508768 2.134964 13 H 2.871002 2.636126 3.214901 2.199500 2.522187 14 C 3.544726 3.891769 3.470664 2.504454 3.218059 15 H 3.833029 4.426863 3.647861 2.761960 3.537610 16 H 4.421911 4.598466 4.285432 3.485712 4.120216 11 12 13 14 15 11 H 0.000000 12 C 2.141511 0.000000 13 H 3.076425 1.077039 0.000000 14 C 2.638397 1.316141 2.072884 0.000000 15 H 2.449423 2.092352 3.042327 1.074597 0.000000 16 H 3.709187 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 3.779842 0.546762 0.479793 5 1 0 2.629985 1.517829 -0.552240 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 -0.425529 -1.176863 1.179690 11 1 0 -0.451600 0.575374 1.157294 12 6 0 -1.929622 -0.346978 -0.088011 13 1 0 -2.156885 -1.235026 -0.653463 14 6 0 -2.821040 0.617537 -0.002496 15 1 0 -2.629985 1.517829 0.552240 16 1 0 -3.779842 0.546762 -0.479793 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4120094 1.4222006 1.3776492 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.2974694074 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.692602200 A.U. after 14 cycles Convg = 0.2374D-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 0.000106937 0.000030645 -0.000064490 2 1 0.000001583 -0.000006247 0.000010487 3 6 -0.000082091 0.000012870 0.000071278 4 1 0.000017637 0.000010270 -0.000011620 5 1 0.000010519 -0.000008257 -0.000040497 6 6 -0.000033596 -0.000073513 -0.000110379 7 1 -0.000009625 -0.000035885 0.000042976 8 1 -0.000008812 -0.000004525 0.000008209 9 6 -0.000038546 0.000071058 0.000110369 10 1 -0.000012032 0.000035148 -0.000042979 11 1 -0.000009097 0.000003915 -0.000008211 12 6 0.000108756 -0.000023303 0.000064517 13 1 0.000001158 0.000006340 -0.000010486 14 6 -0.000081008 -0.000018422 -0.000071300 15 1 0.000009923 0.000008953 0.000040501 16 1 0.000018292 -0.000009047 0.000011624 ------------------------------------------------------------------- Cartesian Forces: Max 0.000110379 RMS 0.000047059 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. 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 Swaping 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 SS= 1.41D+00 RLast= 1.17D-02 DXNew= 2.4000D+00 3.4993D-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=-1.00519172D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.82810 0.18253 -0.00219 -0.00570 -0.00275 Iteration 1 RMS(Cart)= 0.00042429 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 (DIIS) (GDIIS) (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 2.02838 0.00001 0.00000 0.00002 0.00002 2.02840 R5 2.03069 -0.00001 0.00000 -0.00003 -0.00003 2.03067 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 2.05379 0.00004 -0.00001 0.00011 0.00010 2.05389 R10 2.04772 0.00000 -0.00002 0.00003 0.00001 2.04772 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 2.12679 0.00002 0.00002 0.00004 0.00007 2.12686 A5 2.12597 -0.00001 -0.00001 -0.00003 -0.00004 2.12593 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 1.89825 0.00000 -0.00008 0.00019 0.00011 1.89836 A14 1.90235 0.00000 -0.00013 0.00012 -0.00001 1.90234 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 1.91301 0.00003 0.00018 0.00000 0.00018 1.91319 A18 1.92545 0.00000 -0.00005 -0.00005 -0.00009 1.92536 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 0.00418 -0.00002 -0.00013 -0.00065 -0.00078 0.00340 D2 -3.14138 0.00003 0.00044 0.00007 0.00050 -3.14087 D3 3.12645 -0.00001 0.00027 -0.00034 -0.00007 3.12638 D4 -0.01911 0.00004 0.00084 0.00038 0.00121 -0.01789 D5 -0.98697 0.00000 -0.00033 -0.00010 -0.00043 -0.98740 D6 -3.05397 0.00001 -0.00046 0.00022 -0.00024 -3.05421 D7 1.11436 0.00001 -0.00029 0.00012 -0.00017 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 -0.97692 0.00000 -0.00042 0.00006 -0.00036 -0.97728 D12 1.06798 -0.00002 -0.00050 -0.00004 -0.00055 1.06744 D13 -3.08692 -0.00003 -0.00062 -0.00004 -0.00066 -3.08758 D14 1.13308 0.00003 -0.00022 0.00016 -0.00006 1.13302 D15 -3.10520 0.00001 -0.00030 0.00006 -0.00025 -3.10545 D16 -0.97692 0.00000 -0.00042 0.00006 -0.00036 -0.97728 D17 -3.10520 0.00001 -0.00030 0.00006 -0.00025 -3.10545 D18 -1.06030 -0.00001 -0.00038 -0.00005 -0.00043 -1.06073 D19 1.06798 -0.00002 -0.00050 -0.00004 -0.00055 1.06744 D20 1.11436 0.00001 -0.00029 0.00012 -0.00017 1.11419 D21 -2.00863 0.00000 -0.00067 -0.00019 -0.00086 -2.00949 D22 -0.98697 0.00000 -0.00033 -0.00010 -0.00043 -0.98740 D23 2.17323 -0.00001 -0.00072 -0.00040 -0.00112 2.17211 D24 -3.05397 0.00001 -0.00046 0.00022 -0.00024 -3.05421 D25 0.10623 -0.00001 -0.00084 -0.00008 -0.00093 0.10530 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 0.001402 0.001800 YES RMS Displacement 0.000424 0.001200 YES Predicted change in Energy=-1.688878D-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) 1.0734 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0746 -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) 1.0868 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0836 -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) 121.8563 -DE/DX = 0.0 ! ! A5 A(1,3,5) 121.809 -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) 108.7614 -DE/DX = 0.0 ! ! A14 A(6,9,11) 108.9966 -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) 109.6073 -DE/DX = 0.0 ! ! A18 A(11,9,12) 110.32 -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) 0.2396 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -179.9876 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) 179.1325 -DE/DX = 0.0 ! ! D4 D(6,1,3,5) -1.0947 -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) -55.9732 -DE/DX = 0.0 ! ! D12 D(1,6,9,11) 61.1909 -DE/DX = 0.0 ! ! D13 D(1,6,9,12) -176.8672 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 64.9209 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -177.915 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) -55.9732 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -177.915 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) -60.7509 -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) -56.549 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) 124.5169 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -174.9796 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 6.0863 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) -1.0947 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) 179.1325 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -179.9876 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 0.2396 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.526103 3.040394 -0.606845 2 1 0 -1.423655 3.306521 -1.139377 3 6 0 0.408108 3.946309 -0.409882 4 1 0 0.303020 4.954491 -0.762938 5 1 0 1.316630 3.717845 0.116570 6 6 0 -0.438805 1.603060 -0.156477 7 1 0 -1.299463 1.361660 0.461722 8 1 0 0.450786 1.449932 0.443007 9 6 0 -0.405587 0.631794 -1.367467 10 1 0 -1.280508 0.814116 -1.985891 11 1 0 0.471689 0.845065 -1.966721 12 6 0 -0.395060 -0.808153 -0.917108 13 1 0 -1.272575 -1.134703 -0.384807 14 6 0 0.598643 -1.648443 -1.113822 15 1 0 1.489663 -1.358723 -1.640040 16 1 0 0.562263 -2.661441 -0.760784 --------------------------------------------------------------------- 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 2.091788 2.416386 1.073370 0.000000 5 H 2.092352 3.042327 1.074597 1.824893 0.000000 6 C 1.508768 2.199500 2.504454 3.485712 2.761960 7 H 2.134964 2.522187 3.218059 4.120216 3.537610 8 H 2.141511 3.076425 2.638397 3.709187 2.449423 9 C 2.528720 2.871002 3.544726 4.421911 3.833029 10 H 2.725291 2.636126 3.891769 4.598466 4.426863 11 H 2.768451 3.214901 3.470664 4.285432 3.647861 12 C 3.863256 4.247111 4.848430 5.806820 4.948033 13 H 4.247111 4.507401 5.351823 6.301092 5.522914 14 C 4.848430 5.351823 5.642082 6.618856 5.552154 15 H 4.948033 5.522914 5.552154 6.483372 5.374678 16 H 5.806820 6.301092 6.618856 7.620343 6.483372 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 2.162789 2.508182 3.049785 1.086820 0.000000 11 H 2.163456 3.049785 2.484570 1.083606 1.752574 12 C 2.528720 2.725291 2.768451 1.508768 2.134964 13 H 2.871002 2.636126 3.214901 2.199500 2.522187 14 C 3.544726 3.891769 3.470664 2.504454 3.218059 15 H 3.833029 4.426863 3.647861 2.761960 3.537610 16 H 4.421911 4.598466 4.285432 3.485712 4.120216 11 12 13 14 15 11 H 0.000000 12 C 2.141511 0.000000 13 H 3.076425 1.077039 0.000000 14 C 2.638397 1.316141 2.072884 0.000000 15 H 2.449423 2.092352 3.042327 1.074597 0.000000 16 H 3.709187 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 3.779842 0.546762 0.479793 5 1 0 2.629985 1.517829 -0.552240 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 -0.425529 -1.176863 1.179690 11 1 0 -0.451600 0.575374 1.157294 12 6 0 -1.929622 -0.346978 -0.088011 13 1 0 -2.156885 -1.235026 -0.653463 14 6 0 -2.821040 0.617537 -0.002496 15 1 0 -2.629985 1.517829 0.552240 16 1 0 -3.779842 0.546762 -0.479793 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4120094 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 -0.051333 -0.054727 0.272528 2 H 0.397897 0.460041 -0.040744 -0.002132 0.002313 -0.040283 3 C 0.545254 -0.040744 5.194416 0.396083 0.399771 -0.079812 4 H -0.051333 -0.002132 0.396083 0.466471 -0.021610 0.002632 5 H -0.054727 0.002313 0.399771 -0.021610 0.468190 -0.001869 6 C 0.272528 -0.040283 -0.079812 0.002632 -0.001869 5.464790 7 H -0.048143 -0.000489 0.000972 -0.000062 0.000058 0.385486 8 H -0.047366 0.002133 0.001733 0.000057 0.002199 0.389217 9 C -0.081837 -0.000070 0.000816 -0.000068 0.000054 0.233800 10 H 0.000341 0.001576 0.000193 0.000000 0.000004 -0.050081 11 H 0.000416 0.000190 0.000845 -0.000009 0.000054 -0.042642 12 C 0.004569 -0.000063 -0.000035 0.000001 -0.000002 -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 0.000341 0.000416 0.004569 2 H -0.000489 0.002133 -0.000070 0.001576 0.000190 -0.000063 3 C 0.000972 0.001733 0.000816 0.000193 0.000845 -0.000035 4 H -0.000062 0.000057 -0.000068 0.000000 -0.000009 0.000001 5 H 0.000058 0.002199 0.000054 0.000004 0.000054 -0.000002 6 C 0.385486 0.389217 0.233800 -0.050081 -0.042642 -0.081837 7 H 0.512178 -0.022494 -0.050081 -0.000959 0.003072 0.000341 8 H -0.022494 0.487981 -0.042642 0.003072 -0.001118 0.000416 9 C -0.050081 -0.042642 5.464790 0.385486 0.389217 0.272528 10 H -0.000959 0.003072 0.385486 0.512178 -0.022494 -0.048143 11 H 0.003072 -0.001118 0.389217 -0.022494 0.487981 -0.047366 12 C 0.000341 0.000416 0.272528 -0.048143 -0.047366 5.269596 13 H 0.001576 0.000190 -0.040283 -0.000489 0.002133 0.397897 14 C 0.000193 0.000845 -0.079812 0.000972 0.001733 0.545254 15 H 0.000004 0.000054 -0.001869 0.000058 0.002199 -0.054727 16 H 0.000000 -0.000009 0.002632 -0.000062 0.000057 -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 -0.000489 0.000972 0.000058 -0.000062 11 H 0.002133 0.001733 0.002199 0.000057 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 atomic charges: 1 1 C -0.207093 2 H 0.219629 3 C -0.419491 4 H 0.209971 5 H 0.205564 6 C -0.452661 7 H 0.218351 8 H 0.225730 9 C -0.452661 10 H 0.218351 11 H 0.225730 12 C -0.207093 13 H 0.219629 14 C -0.419491 15 H 0.205564 16 H 0.209971 Sum of Mulliken atomic 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 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 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= 2.132974694074D+02 E-N=-9.647756499333D+02 KE= 2.312827645296D+02 1|1|UNPC-CHWS-LAP44|FOpt|RHF|3-21G|C6H10|WSC108|09-Feb-2011|0||# opt h f/3-21g geom=connectivity||1,5-hexadiene React_Anti_2||0,1|C,-0.526102 9285,3.0403940318,-0.6068453826|H,-1.4236546922,3.3065209497,-1.139377 1487|C,0.4081083562,3.9463092805,-0.4098817292|H,0.3030200499,4.954491 441,-0.7629377063|H,1.3166303788,3.7178451083,0.1165699596|C,-0.438805 1965,1.6030604643,-0.1564766969|H,-1.2994634977,1.3616602028,0.4617223 392|H,0.4507864738,1.4499324819,0.4430065978|C,-0.4055865383,0.6317938 047,-1.36746719|H,-1.2805077133,0.8141156367,-1.9858914235|H,0.4716885 831,0.8450652245,-1.9667212287|C,-0.3950596744,-0.8081530126,-0.917108 4683|H,-1.2725751333,-1.1347025054,-0.3848070172|C,0.5986428002,-1.648 442858,-1.113821995|H,1.4896626164,-1.3587230138,-1.6400402228|H,0.562 2630258,-2.6614405363,-0.7607843775||Version=IA32W-G09RevB.01|State=1- A|HF=-231.6926022|RMSD=2.374e-009|RMSF=4.706e-005|Dipole=-0.0797128,-0 .0027134,-0.0000104|Quadrupole=1.3971876,0.1929601,-1.5901477,0.041195 6,0.0413799,-1.20425|PG=C01 [X(C6H10)]||@ EDUCATION IS NOT TRAINING BUT RATHER THE PROCESS THAT EQUIPS YOU TO ENTERTAIN YOURSELF, A FRIEND, OR AN IDEA. -- WALLACE STERLING Job cpu time: 0 days 0 hours 1 minutes 32.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 09 13:08:56 2011.