Entering Link 1 = C:\G09W\l1.exe PID= 4972. 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. 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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 17-Mar-2011 ****************************************** %mem=250MB %chk=\\icfs16.cc.ic.ac.uk\mc608\Chemistry\Year 3\Term 2\Labs\Computational\Modul e 3\Anti1_Opt.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; --------- Anti1_Opt --------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.47948 0.60249 0.40822 H -0.30691 1.19566 1.28187 H -0.30691 1.19566 -0.46543 C 0.47948 -0.60249 0.40822 H 0.30691 -1.19566 -0.46543 H 0.30691 -1.19566 1.28187 C 1.93521 -0.10003 0.40822 H 2.44093 0.07453 1.33487 C 2.57573 0.12106 -0.76542 H 2.07 -0.0535 -1.69206 H 3.58717 0.47017 -0.76542 C -1.93521 0.10003 0.40822 H -2.44093 -0.07453 1.33487 C -2.57573 -0.12106 -0.76542 H -3.58717 -0.47017 -0.76542 H -2.07 0.0535 -1.69206 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.54 estimate D2E/DX2 ! ! R4 R(1,12) 1.54 estimate D2E/DX2 ! ! R5 R(4,5) 1.07 estimate D2E/DX2 ! ! R6 R(4,6) 1.07 estimate D2E/DX2 ! ! R7 R(4,7) 1.54 estimate D2E/DX2 ! ! R8 R(7,8) 1.07 estimate D2E/DX2 ! ! R9 R(7,9) 1.3552 estimate D2E/DX2 ! ! R10 R(9,10) 1.07 estimate D2E/DX2 ! ! R11 R(9,11) 1.07 estimate D2E/DX2 ! ! R12 R(12,13) 1.07 estimate D2E/DX2 ! ! R13 R(12,14) 1.3552 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,12) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,12) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,12) 109.4712 estimate D2E/DX2 ! ! A7 A(1,4,5) 109.4712 estimate D2E/DX2 ! ! A8 A(1,4,6) 109.4712 estimate D2E/DX2 ! ! A9 A(1,4,7) 109.4712 estimate D2E/DX2 ! ! A10 A(5,4,6) 109.4712 estimate D2E/DX2 ! ! A11 A(5,4,7) 109.4712 estimate D2E/DX2 ! ! A12 A(6,4,7) 109.4712 estimate D2E/DX2 ! ! A13 A(4,7,8) 120.0 estimate D2E/DX2 ! ! A14 A(4,7,9) 120.0 estimate D2E/DX2 ! ! A15 A(8,7,9) 120.0 estimate D2E/DX2 ! ! A16 A(7,9,10) 120.0 estimate D2E/DX2 ! ! A17 A(7,9,11) 120.0 estimate D2E/DX2 ! ! A18 A(10,9,11) 120.0 estimate D2E/DX2 ! ! A19 A(1,12,13) 120.0 estimate D2E/DX2 ! ! A20 A(1,12,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A22 A(12,14,15) 120.0 estimate D2E/DX2 ! ! A23 A(12,14,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 180.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 60.0 estimate D2E/DX2 ! ! D3 D(2,1,4,7) -60.0 estimate D2E/DX2 ! ! D4 D(3,1,4,5) -60.0 estimate D2E/DX2 ! ! D5 D(3,1,4,6) 180.0 estimate D2E/DX2 ! ! D6 D(3,1,4,7) 60.0 estimate D2E/DX2 ! ! D7 D(12,1,4,5) 60.0 estimate D2E/DX2 ! ! D8 D(12,1,4,6) -60.0 estimate D2E/DX2 ! ! D9 D(12,1,4,7) 180.0 estimate D2E/DX2 ! ! D10 D(2,1,12,13) -30.0 estimate D2E/DX2 ! ! D11 D(2,1,12,14) 150.0 estimate D2E/DX2 ! ! D12 D(3,1,12,13) -150.0 estimate D2E/DX2 ! ! D13 D(3,1,12,14) 30.0 estimate D2E/DX2 ! ! D14 D(4,1,12,13) 90.0 estimate D2E/DX2 ! ! D15 D(4,1,12,14) -90.0 estimate D2E/DX2 ! ! D16 D(1,4,7,8) 90.0 estimate D2E/DX2 ! ! D17 D(1,4,7,9) -90.0 estimate D2E/DX2 ! ! D18 D(5,4,7,8) -150.0 estimate D2E/DX2 ! ! D19 D(5,4,7,9) 30.0 estimate D2E/DX2 ! ! D20 D(6,4,7,8) -30.0 estimate D2E/DX2 ! ! D21 D(6,4,7,9) 150.0 estimate D2E/DX2 ! ! D22 D(4,7,9,10) 0.0001 estimate D2E/DX2 ! ! D23 D(4,7,9,11) -179.9999 estimate D2E/DX2 ! ! D24 D(8,7,9,10) -179.9999 estimate D2E/DX2 ! ! D25 D(8,7,9,11) 0.0001 estimate D2E/DX2 ! ! D26 D(1,12,14,15) -179.9999 estimate D2E/DX2 ! ! D27 D(1,12,14,16) 0.0001 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 0.0001 estimate D2E/DX2 ! ! D29 D(13,12,14,16) -179.9999 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 -0.479485 0.602490 0.408222 2 1 0 -0.306911 1.195661 1.281873 3 1 0 -0.306911 1.195661 -0.465430 4 6 0 0.479485 -0.602490 0.408222 5 1 0 0.306911 -1.195661 -0.465430 6 1 0 0.306911 -1.195661 1.281873 7 6 0 1.935208 -0.100026 0.408222 8 1 0 2.440929 0.074532 1.334869 9 6 0 2.575726 0.121059 -0.765416 10 1 0 2.070003 -0.053498 -1.692063 11 1 0 3.587170 0.470172 -0.765416 12 6 0 -1.935208 0.100026 0.408222 13 1 0 -2.440929 -0.074532 1.334869 14 6 0 -2.575726 -0.121059 -0.765416 15 1 0 -3.587170 -0.470172 -0.765416 16 1 0 -2.070003 0.053498 -1.692063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747303 0.000000 4 C 1.540000 2.148263 2.148263 0.000000 5 H 2.148263 3.024610 2.468846 1.070000 0.000000 6 H 2.148263 2.468846 3.024610 1.070000 1.747303 7 C 2.514809 2.732978 2.732978 1.540000 2.148263 8 H 3.109057 2.968226 3.471114 2.272510 3.067328 9 C 3.308098 3.695370 3.091012 2.509019 2.640315 10 H 3.367700 4.006796 2.952075 2.691159 2.432624 11 H 4.234691 4.458878 3.972429 3.490808 3.691218 12 C 1.540000 2.148263 2.148263 2.514809 2.732978 13 H 2.272510 2.483995 3.067328 3.109057 3.471114 14 C 2.509019 3.327561 2.640315 3.308098 3.091012 15 H 3.490808 4.210284 3.691218 4.234691 3.972429 16 H 2.691159 3.641061 2.432624 3.367700 2.952075 6 7 8 9 10 6 H 0.000000 7 C 2.148263 0.000000 8 H 2.483995 1.070000 0.000000 9 C 3.327561 1.355200 2.105120 0.000000 10 H 3.641061 2.105120 3.052261 1.070000 0.000000 11 H 4.210284 2.105120 2.425200 1.070000 1.853294 12 C 2.732978 3.875582 4.473243 4.661157 4.525094 13 H 2.968226 4.473243 4.884134 5.442084 5.432428 14 C 3.695370 4.661157 5.442084 5.157138 4.737725 15 H 4.458878 5.657834 6.406706 6.191190 5.747687 16 H 4.006796 4.525094 5.432428 4.737725 4.141389 11 12 13 14 15 11 H 0.000000 12 C 5.657834 0.000000 13 H 6.406706 1.070000 0.000000 14 C 6.191190 1.355200 2.105120 0.000000 15 H 7.235703 2.105120 2.425200 1.070000 0.000000 16 H 5.747687 2.105120 3.052261 1.070000 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.725963 0.256667 -0.408222 2 1 0 -1.230366 -0.100000 -1.281873 3 1 0 -1.230366 -0.100000 0.465430 4 6 0 0.725963 -0.256667 -0.408222 5 1 0 1.230366 0.100000 0.465430 6 1 0 1.230366 0.100000 -1.281873 7 6 0 0.725963 -1.796667 -0.408222 8 1 0 0.725963 -2.331667 -1.334869 9 6 0 0.725963 -2.474267 0.765416 10 1 0 0.725962 -1.939267 1.692063 11 1 0 0.725964 -3.544267 0.765416 12 6 0 -0.725963 1.796667 -0.408222 13 1 0 -0.725963 2.331667 -1.334869 14 6 0 -0.725963 2.474267 0.765416 15 1 0 -0.725964 3.544267 0.765416 16 1 0 -0.725962 1.939267 1.692063 --------------------------------------------------------------------- Rotational constants (GHZ): 9.7446145 1.5936742 1.4954342 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 214.4362345526 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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 (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) 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=4687257. SCF Done: E(RHF) = -231.682884851 A.U. after 11 cycles Convg = 0.9203D-08 -V/T = 2.0024 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17709 -11.17682 -11.16494 -11.16472 -11.16031 Alpha occ. eigenvalues -- -11.16031 -1.09434 -1.04064 -0.96685 -0.86299 Alpha occ. eigenvalues -- -0.76074 -0.75498 -0.65954 -0.64316 -0.58841 Alpha occ. eigenvalues -- -0.58322 -0.54033 -0.52932 -0.51487 -0.48632 Alpha occ. eigenvalues -- -0.45904 -0.36301 -0.34214 Alpha virt. eigenvalues -- 0.16938 0.18966 0.27633 0.29467 0.29821 Alpha virt. eigenvalues -- 0.32845 0.34702 0.35169 0.37014 0.37669 Alpha virt. eigenvalues -- 0.38431 0.39050 0.44194 0.50029 0.51956 Alpha virt. eigenvalues -- 0.55806 0.57889 0.85449 0.90513 0.93624 Alpha virt. eigenvalues -- 0.94534 0.98629 0.98914 1.01209 1.04162 Alpha virt. eigenvalues -- 1.08105 1.09102 1.09671 1.10273 1.12697 Alpha virt. eigenvalues -- 1.18314 1.22957 1.27074 1.30699 1.34579 Alpha virt. eigenvalues -- 1.34972 1.37236 1.38949 1.40036 1.40290 Alpha virt. eigenvalues -- 1.45067 1.46451 1.62895 1.64315 1.74896 Alpha virt. eigenvalues -- 1.75298 1.83262 1.98743 2.16933 2.25778 Alpha virt. eigenvalues -- 2.52063 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.465607 0.386533 0.391887 0.228290 -0.045111 -0.046543 2 H 0.386533 0.498327 -0.021040 -0.046543 0.003062 -0.000972 3 H 0.391887 -0.021040 0.477211 -0.045111 -0.000947 0.003062 4 C 0.228290 -0.046543 -0.045111 5.465607 0.391887 0.386533 5 H -0.045111 0.003062 -0.000947 0.391887 0.477211 -0.021040 6 H -0.046543 -0.000972 0.003062 0.386533 -0.021040 0.498327 7 C -0.089798 0.000140 -0.000672 0.272101 -0.043478 -0.042695 8 H 0.001050 0.000375 0.000086 -0.030577 0.001545 -0.001220 9 C -0.000082 0.000384 0.002427 -0.089702 -0.000172 0.002638 10 H 0.000286 0.000007 0.000377 -0.001864 0.001525 0.000056 11 H -0.000052 -0.000002 -0.000018 0.002488 0.000048 -0.000053 12 C 0.272101 -0.042695 -0.043478 -0.089798 -0.000672 0.000140 13 H -0.030577 -0.001220 0.001545 0.001050 0.000086 0.000375 14 C -0.089702 0.002638 -0.000172 -0.000082 0.002427 0.000384 15 H 0.002488 -0.000053 0.000048 -0.000052 -0.000018 -0.000002 16 H -0.001864 0.000056 0.001525 0.000286 0.000377 0.000007 7 8 9 10 11 12 1 C -0.089798 0.001050 -0.000082 0.000286 -0.000052 0.272101 2 H 0.000140 0.000375 0.000384 0.000007 -0.000002 -0.042695 3 H -0.000672 0.000086 0.002427 0.000377 -0.000018 -0.043478 4 C 0.272101 -0.030577 -0.089702 -0.001864 0.002488 -0.089798 5 H -0.043478 0.001545 -0.000172 0.001525 0.000048 -0.000672 6 H -0.042695 -0.001220 0.002638 0.000056 -0.000053 0.000140 7 C 5.308190 0.399335 0.526405 -0.054391 -0.050294 0.005610 8 H 0.399335 0.445118 -0.039494 0.001986 -0.001327 -0.000047 9 C 0.526405 -0.039494 5.223073 0.400249 0.394232 -0.000032 10 H -0.054391 0.001986 0.400249 0.464464 -0.018955 -0.000012 11 H -0.050294 -0.001327 0.394232 -0.018955 0.462834 0.000001 12 C 0.005610 -0.000047 -0.000032 -0.000012 0.000001 5.308190 13 H -0.000047 0.000001 0.000000 0.000000 0.000000 0.399335 14 C -0.000032 0.000000 -0.000003 0.000000 0.000000 0.526405 15 H 0.000001 0.000000 0.000000 0.000000 0.000000 -0.050294 16 H -0.000012 0.000000 0.000000 0.000011 0.000000 -0.054391 13 14 15 16 1 C -0.030577 -0.089702 0.002488 -0.001864 2 H -0.001220 0.002638 -0.000053 0.000056 3 H 0.001545 -0.000172 0.000048 0.001525 4 C 0.001050 -0.000082 -0.000052 0.000286 5 H 0.000086 0.002427 -0.000018 0.000377 6 H 0.000375 0.000384 -0.000002 0.000007 7 C -0.000047 -0.000032 0.000001 -0.000012 8 H 0.000001 0.000000 0.000000 0.000000 9 C 0.000000 -0.000003 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000011 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.399335 0.526405 -0.050294 -0.054391 13 H 0.445118 -0.039494 -0.001327 0.001986 14 C -0.039494 5.223073 0.394232 0.400249 15 H -0.001327 0.394232 0.462834 -0.018955 16 H 0.001986 0.400249 -0.018955 0.464464 Mulliken atomic charges: 1 1 C -0.444512 2 H 0.221002 3 H 0.233269 4 C -0.444512 5 H 0.233269 6 H 0.221002 7 C -0.230364 8 H 0.223168 9 C -0.419924 10 H 0.206262 11 H 0.211098 12 C -0.230364 13 H 0.223168 14 C -0.419924 15 H 0.211098 16 H 0.206262 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.009759 4 C 0.009759 7 C -0.007196 9 C -0.002563 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= 0.0000 Z= -0.3465 Tot= 0.3465 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.9963 YY= -38.2037 ZZ= -35.8416 XY= 0.5390 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.9824 YY= 0.8101 ZZ= 3.1723 XY= 0.5390 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.1214 XYY= 0.0000 XXY= 0.0000 XXZ= -1.3271 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.8065 XYZ= 0.6306 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -199.9134 YYYY= -760.3308 ZZZZ= -145.8787 XXXY= 149.3619 XXXZ= 0.0000 YYYX= 119.4112 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -190.4655 XXZZ= -55.4245 YYZZ= -153.2741 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 39.5911 N-N= 2.144362345526D+02 E-N=-9.669756336235D+02 KE= 2.311256365150D+02 Symmetry A KE= 1.168522171037D+02 Symmetry B KE= 1.142734194113D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.024363021 -0.018611566 0.007127149 2 1 0.003407725 0.007696482 0.006710783 3 1 0.002069251 0.005469525 -0.005838421 4 6 0.024363021 0.018611566 0.007127149 5 1 -0.002069251 -0.005469525 -0.005838421 6 1 -0.003407725 -0.007696482 0.006710783 7 6 0.008703881 -0.003359362 -0.052818607 8 1 -0.001690096 0.000652981 0.004036942 9 6 -0.019524488 -0.006454434 0.050660599 10 1 0.003072187 -0.000212441 -0.004425009 11 1 0.001569547 0.001720620 -0.005453436 12 6 -0.008703881 0.003359362 -0.052818607 13 1 0.001690096 -0.000652981 0.004036942 14 6 0.019524488 0.006454434 0.050660599 15 1 -0.001569547 -0.001720620 -0.005453436 16 1 -0.003072187 0.000212441 -0.004425009 ------------------------------------------------------------------- Cartesian Forces: Max 0.052818607 RMS 0.017229975 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.043159448 RMS 0.008740243 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=-1.33308347D-02 EMin= 2.36823661D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06995727 RMS(Int)= 0.00213705 Iteration 2 RMS(Cart)= 0.00278572 RMS(Int)= 0.00013190 Iteration 3 RMS(Cart)= 0.00000348 RMS(Int)= 0.00013187 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013187 ClnCor: largest displacement from symmetrization is 1.35D-09 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01030 0.00000 0.02670 0.02670 2.04870 R2 2.02201 0.00813 0.00000 0.02109 0.02109 2.04310 R3 2.91018 0.00859 0.00000 0.02877 0.02877 2.93894 R4 2.91018 -0.00994 0.00000 -0.03328 -0.03328 2.87690 R5 2.02201 0.00813 0.00000 0.02109 0.02109 2.04310 R6 2.02201 0.01030 0.00000 0.02670 0.02670 2.04870 R7 2.91018 -0.00994 0.00000 -0.03328 -0.03328 2.87690 R8 2.02201 0.00280 0.00000 0.00727 0.00727 2.02928 R9 2.56096 -0.04316 0.00000 -0.07810 -0.07810 2.48286 R10 2.02201 0.00241 0.00000 0.00626 0.00626 2.02827 R11 2.02201 0.00205 0.00000 0.00530 0.00530 2.02731 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 0.00205 0.00000 0.00530 0.00530 2.02731 R15 2.02201 0.00241 0.00000 0.00626 0.00626 2.02827 A1 1.91063 -0.00040 0.00000 -0.02164 -0.02176 1.88887 A2 1.91063 -0.00228 0.00000 -0.01076 -0.01103 1.89960 A3 1.91063 -0.00068 0.00000 0.00570 0.00568 1.91632 A4 1.91063 -0.00127 0.00000 -0.00407 -0.00426 1.90638 A5 1.91063 -0.00169 0.00000 -0.00243 -0.00251 1.90812 A6 1.91063 0.00632 0.00000 0.03321 0.03306 1.94370 A7 1.91063 -0.00127 0.00000 -0.00407 -0.00426 1.90638 A8 1.91063 -0.00228 0.00000 -0.01076 -0.01103 1.89960 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 -0.00169 0.00000 -0.00243 -0.00251 1.90812 A12 1.91063 -0.00068 0.00000 0.00570 0.00568 1.91632 A13 2.09440 -0.00962 0.00000 -0.04606 -0.04622 2.04818 A14 2.09440 0.01274 0.00000 0.05458 0.05442 2.14881 A15 2.09440 -0.00311 0.00000 -0.00852 -0.00870 2.08570 A16 2.09440 0.00262 0.00000 0.01509 0.01509 2.10949 A17 2.09440 0.00421 0.00000 0.02426 0.02426 2.11866 A18 2.09440 -0.00682 0.00000 -0.03936 -0.03936 2.05504 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 0.00421 0.00000 0.02426 0.02426 2.11866 A23 2.09440 0.00262 0.00000 0.01509 0.01509 2.10949 A24 2.09440 -0.00682 0.00000 -0.03936 -0.03936 2.05504 D1 3.14159 0.00032 0.00000 0.00949 0.00945 -3.13214 D2 1.04720 0.00299 0.00000 0.04508 0.04494 1.09214 D3 -1.04720 0.00135 0.00000 0.02436 0.02433 -1.02287 D4 -1.04720 -0.00234 0.00000 -0.02610 -0.02604 -1.07323 D5 3.14159 0.00032 0.00000 0.00949 0.00945 -3.13214 D6 1.04720 -0.00132 0.00000 -0.01123 -0.01116 1.03604 D7 1.04720 -0.00132 0.00000 -0.01123 -0.01116 1.03604 D8 -1.04720 0.00135 0.00000 0.02436 0.02433 -1.02287 D9 3.14159 -0.00029 0.00000 0.00363 0.00371 -3.13788 D10 -0.52360 -0.00193 0.00000 -0.06883 -0.06880 -0.59240 D11 2.61799 -0.00105 0.00000 -0.03431 -0.03456 2.58343 D12 -2.61799 0.00001 0.00000 -0.04432 -0.04413 -2.66212 D13 0.52360 0.00089 0.00000 -0.00980 -0.00989 0.51371 D14 1.57080 -0.00127 0.00000 -0.05818 -0.05798 1.51282 D15 -1.57080 -0.00039 0.00000 -0.02366 -0.02374 -1.59454 D16 1.57080 -0.00127 0.00000 -0.05818 -0.05798 1.51282 D17 -1.57080 -0.00039 0.00000 -0.02366 -0.02374 -1.59454 D18 -2.61799 0.00001 0.00000 -0.04432 -0.04413 -2.66212 D19 0.52360 0.00089 0.00000 -0.00980 -0.00989 0.51371 D20 -0.52360 -0.00193 0.00000 -0.06883 -0.06880 -0.59240 D21 2.61799 -0.00105 0.00000 -0.03431 -0.03456 2.58343 D22 0.00000 -0.00149 0.00000 -0.04350 -0.04371 -0.04371 D23 -3.14159 -0.00142 0.00000 -0.04157 -0.04177 3.09982 D24 -3.14159 -0.00061 0.00000 -0.00898 -0.00877 3.13282 D25 0.00000 -0.00054 0.00000 -0.00704 -0.00683 -0.00683 D26 -3.14159 -0.00142 0.00000 -0.04157 -0.04177 3.09982 D27 0.00000 -0.00149 0.00000 -0.04350 -0.04371 -0.04371 D28 0.00000 -0.00054 0.00000 -0.00704 -0.00683 -0.00683 D29 -3.14159 -0.00061 0.00000 -0.00898 -0.00877 3.13282 Item Value Threshold Converged? Maximum Force 0.043159 0.000450 NO RMS Force 0.008740 0.000300 NO Maximum Displacement 0.262520 0.001800 NO RMS Displacement 0.069047 0.001200 NO Predicted change in Energy=-7.146779D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.501251 0.594497 0.375833 2 1 0 -0.319535 1.205623 1.252666 3 1 0 -0.331764 1.203111 -0.501532 4 6 0 0.501251 -0.594497 0.375833 5 1 0 0.331764 -1.203111 -0.501532 6 1 0 0.319535 -1.205623 1.252666 7 6 0 1.942671 -0.104630 0.378465 8 1 0 2.390679 0.105315 1.331544 9 6 0 2.632308 0.102942 -0.720432 10 1 0 2.208923 -0.106934 -1.684122 11 1 0 3.634371 0.484651 -0.687561 12 6 0 -1.942671 0.104630 0.378465 13 1 0 -2.390679 -0.105315 1.331544 14 6 0 -2.632308 -0.102942 -0.720432 15 1 0 -3.634371 -0.484651 -0.687561 16 1 0 -2.208923 0.106934 -1.684122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084128 0.000000 3 H 1.081160 1.754243 0.000000 4 C 1.555223 2.164015 2.166813 0.000000 5 H 2.166813 3.050148 2.496032 1.081160 0.000000 6 H 2.164015 2.494499 3.050148 1.084128 1.754243 7 C 2.541956 2.756550 2.767243 1.522388 2.139177 8 H 3.084793 2.926118 3.460783 2.230036 3.051440 9 C 3.355982 3.717849 3.169229 2.495920 2.654467 10 H 3.475696 4.091532 3.093513 2.719793 2.474641 11 H 4.271563 4.462921 4.034974 3.480202 3.713538 12 C 1.522388 2.147320 2.139177 2.541956 2.767243 13 H 2.230036 2.452431 3.051440 3.084793 3.460783 14 C 2.495920 3.309739 2.654467 3.355982 3.169229 15 H 3.480202 4.196385 3.713538 4.271563 4.034974 16 H 2.719793 3.660823 2.474641 3.475696 3.093513 6 7 8 9 10 6 H 0.000000 7 C 2.147320 0.000000 8 H 2.452431 1.073847 0.000000 9 C 3.309739 1.313872 2.066155 0.000000 10 H 3.660823 2.079702 3.028585 1.073314 0.000000 11 H 4.196385 2.084590 2.401552 1.072806 1.837120 12 C 2.756550 3.890973 4.436923 4.705104 4.640555 13 H 2.926118 4.436923 4.785996 5.429952 5.500053 14 C 3.717849 4.705104 5.429952 5.268640 4.936216 15 H 4.462921 5.690714 6.381699 6.294252 5.939688 16 H 4.091532 4.640555 5.500053 4.936216 4.423019 11 12 13 14 15 11 H 0.000000 12 C 5.690714 0.000000 13 H 6.381699 1.073847 0.000000 14 C 6.294252 1.313872 2.066155 0.000000 15 H 7.333087 2.084590 2.401552 1.072806 0.000000 16 H 5.939688 2.079702 3.028585 1.073314 1.837120 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.433708 0.645428 -0.379564 2 1 0 -1.071244 0.638801 -1.256397 3 1 0 -1.065466 0.649867 0.497802 4 6 0 0.433708 -0.645428 -0.379564 5 1 0 1.065466 -0.649867 0.497802 6 1 0 1.071244 -0.638801 -1.256397 7 6 0 -0.433708 -1.896527 -0.382196 8 1 0 -0.758774 -2.269515 -1.335275 9 6 0 -0.822949 -2.502478 0.716701 10 1 0 -0.504721 -2.153144 1.680391 11 1 0 -1.465540 -3.360913 0.683830 12 6 0 0.433708 1.896527 -0.382196 13 1 0 0.758774 2.269515 -1.335275 14 6 0 0.822949 2.502478 0.716701 15 1 0 1.465540 3.360913 0.683830 16 1 0 0.504721 2.153144 1.680391 --------------------------------------------------------------------- Rotational constants (GHZ): 10.4157665 1.5470398 1.4667870 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 214.6952541653 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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 (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) 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=4687257. SCF Done: E(RHF) = -231.690151390 A.U. after 13 cycles Convg = 0.3152D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.006002099 -0.002869489 0.002833123 2 1 0.000633280 0.001334568 -0.000532128 3 1 0.002115923 0.000574404 -0.000753182 4 6 0.006002099 0.002869489 0.002833123 5 1 -0.002115923 -0.000574404 -0.000753182 6 1 -0.000633280 -0.001334568 -0.000532128 7 6 -0.006868522 -0.000836328 0.000222974 8 1 -0.001414292 0.000771521 0.002194462 9 6 0.001293753 -0.000314630 0.000700943 10 1 0.001968183 0.000694584 -0.002296112 11 1 0.000471951 -0.000353581 -0.002370080 12 6 0.006868522 0.000836328 0.000222974 13 1 0.001414292 -0.000771521 0.002194462 14 6 -0.001293753 0.000314630 0.000700943 15 1 -0.000471951 0.000353581 -0.002370080 16 1 -0.001968183 -0.000694584 -0.002296112 ------------------------------------------------------------------- Cartesian Forces: Max 0.006868522 RMS 0.002356902 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005280500 RMS 0.001794955 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=-2.12136113D-03 EMin= 2.34239404D-03 Quartic linear search produced a step of 0.06585. Iteration 1 RMS(Cart)= 0.11769536 RMS(Int)= 0.00641557 Iteration 2 RMS(Cart)= 0.01013197 RMS(Int)= 0.00004268 Iteration 3 RMS(Cart)= 0.00005035 RMS(Int)= 0.00003479 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003479 ClnCor: largest displacement from symmetrization is 1.51D-10 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04870 0.00043 0.00176 0.00191 0.00367 2.05238 R2 2.04310 0.00127 0.00139 0.00412 0.00551 2.04861 R3 2.93894 -0.00154 0.00189 -0.00492 -0.00303 2.93592 R4 2.87690 -0.00432 -0.00219 -0.01668 -0.01887 2.85802 R5 2.04310 0.00127 0.00139 0.00412 0.00551 2.04861 R6 2.04870 0.00043 0.00176 0.00191 0.00367 2.05238 R7 2.87690 -0.00432 -0.00219 -0.01668 -0.01887 2.85802 R8 2.02928 0.00151 0.00048 0.00444 0.00492 2.03419 R9 2.48286 0.00528 -0.00514 0.00809 0.00295 2.48580 R10 2.02827 0.00115 0.00041 0.00340 0.00381 2.03208 R11 2.02731 0.00024 0.00035 0.00082 0.00117 2.02848 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 2.02731 0.00024 0.00035 0.00082 0.00117 2.02848 R15 2.02827 0.00115 0.00041 0.00340 0.00381 2.03208 A1 1.88887 -0.00070 -0.00143 -0.00888 -0.01041 1.87846 A2 1.89960 0.00030 -0.00073 -0.00359 -0.00435 1.89525 A3 1.91632 0.00059 0.00037 0.00370 0.00406 1.92038 A4 1.90638 -0.00049 -0.00028 -0.00542 -0.00574 1.90063 A5 1.90812 0.00183 -0.00017 0.01882 0.01865 1.92677 A6 1.94370 -0.00152 0.00218 -0.00494 -0.00277 1.94093 A7 1.90638 -0.00049 -0.00028 -0.00542 -0.00574 1.90063 A8 1.89960 0.00030 -0.00073 -0.00359 -0.00435 1.89525 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 1.90812 0.00183 -0.00017 0.01882 0.01865 1.92677 A12 1.91632 0.00059 0.00037 0.00370 0.00406 1.92038 A13 2.04818 -0.00368 -0.00304 -0.02190 -0.02499 2.02319 A14 2.14881 0.00331 0.00358 0.01707 0.02061 2.16943 A15 2.08570 0.00038 -0.00057 0.00531 0.00470 2.09039 A16 2.10949 0.00228 0.00099 0.01509 0.01607 2.12556 A17 2.11866 0.00129 0.00160 0.00890 0.01048 2.12914 A18 2.05504 -0.00357 -0.00259 -0.02400 -0.02661 2.02843 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 2.11866 0.00129 0.00160 0.00890 0.01048 2.12914 A23 2.10949 0.00228 0.00099 0.01509 0.01607 2.12556 A24 2.05504 -0.00357 -0.00259 -0.02400 -0.02661 2.02843 D1 -3.13214 -0.00022 0.00062 0.02092 0.02155 -3.11059 D2 1.09214 0.00073 0.00296 0.03677 0.03969 1.13183 D3 -1.02287 0.00077 0.00160 0.03768 0.03926 -0.98361 D4 -1.07323 -0.00117 -0.00171 0.00507 0.00340 -1.06983 D5 -3.13214 -0.00022 0.00062 0.02092 0.02155 -3.11059 D6 1.03604 -0.00018 -0.00073 0.02183 0.02111 1.05715 D7 1.03604 -0.00018 -0.00073 0.02183 0.02111 1.05715 D8 -1.02287 0.00077 0.00160 0.03768 0.03926 -0.98361 D9 -3.13788 0.00081 0.00024 0.03859 0.03882 -3.09906 D10 -0.59240 -0.00028 -0.00453 -0.13126 -0.13581 -0.72821 D11 2.58343 -0.00050 -0.00228 -0.14775 -0.14997 2.43346 D12 -2.66212 -0.00088 -0.00291 -0.13395 -0.13690 -2.79902 D13 0.51371 -0.00110 -0.00065 -0.15044 -0.15106 0.36265 D14 1.51282 -0.00051 -0.00382 -0.13651 -0.14037 1.37245 D15 -1.59454 -0.00072 -0.00156 -0.15300 -0.15453 -1.74906 D16 1.51282 -0.00051 -0.00382 -0.13651 -0.14037 1.37245 D17 -1.59454 -0.00072 -0.00156 -0.15300 -0.15453 -1.74906 D18 -2.66212 -0.00088 -0.00291 -0.13395 -0.13690 -2.79902 D19 0.51371 -0.00110 -0.00065 -0.15044 -0.15106 0.36265 D20 -0.59240 -0.00028 -0.00453 -0.13126 -0.13581 -0.72821 D21 2.58343 -0.00050 -0.00228 -0.14775 -0.14997 2.43346 D22 -0.04371 0.00012 -0.00288 0.01078 0.00795 -0.03576 D23 3.09982 0.00041 -0.00275 0.02098 0.01829 3.11811 D24 3.13282 -0.00002 -0.00058 -0.00555 -0.00618 3.12664 D25 -0.00683 0.00026 -0.00045 0.00466 0.00415 -0.00268 D26 3.09982 0.00041 -0.00275 0.02098 0.01829 3.11811 D27 -0.04371 0.00012 -0.00288 0.01078 0.00795 -0.03576 D28 -0.00683 0.00026 -0.00045 0.00466 0.00415 -0.00268 D29 3.13282 -0.00002 -0.00058 -0.00555 -0.00618 3.12664 Item Value Threshold Converged? Maximum Force 0.005281 0.000450 NO RMS Force 0.001795 0.000300 NO Maximum Displacement 0.346881 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 -0.518526 0.578416 0.340985 2 1 0 -0.338652 1.204656 1.209903 3 1 0 -0.363592 1.188859 -0.541385 4 6 0 0.518526 -0.578416 0.340985 5 1 0 0.363592 -1.188859 -0.541385 6 1 0 0.338652 -1.204656 1.209903 7 6 0 1.933354 -0.044827 0.370971 8 1 0 2.291161 0.286192 1.330733 9 6 0 2.711751 0.051594 -0.685040 10 1 0 2.392484 -0.281505 -1.656354 11 1 0 3.704181 0.456214 -0.624952 12 6 0 -1.933354 0.044827 0.370971 13 1 0 -2.291161 -0.286192 1.330733 14 6 0 -2.711751 -0.051594 -0.685040 15 1 0 -3.704181 -0.456214 -0.624952 16 1 0 -2.392484 0.281505 -1.656354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086071 0.000000 3 H 1.084076 1.751537 0.000000 4 C 1.553620 2.160814 2.163323 0.000000 5 H 2.163323 3.047797 2.486430 1.084076 0.000000 6 H 2.160814 2.502703 3.047797 1.086071 1.751537 7 C 2.530029 2.725258 2.762306 1.512401 2.146009 8 H 2.993215 2.788207 3.371549 2.206668 3.065310 9 C 3.430008 3.771647 3.282033 2.501975 2.659551 10 H 3.633566 4.228854 3.316787 2.754857 2.486534 11 H 4.333499 4.502372 4.134069 3.485956 3.724618 12 C 1.512401 2.142914 2.146009 2.530029 2.762306 13 H 2.206668 2.459577 3.065310 2.993215 3.371549 14 C 2.501975 3.286422 2.659551 3.430008 3.282033 15 H 3.485956 4.177554 3.724618 4.333499 4.134069 16 H 2.754857 3.644977 2.486534 3.633566 3.316787 6 7 8 9 10 6 H 0.000000 7 C 2.142914 0.000000 8 H 2.459577 1.076448 0.000000 9 C 3.286422 1.315431 2.072504 0.000000 10 H 3.644977 2.092096 3.042241 1.075331 0.000000 11 H 4.177554 2.092542 2.418725 1.073426 1.824436 12 C 2.725258 3.867748 4.338886 4.763634 4.788467 13 H 2.788207 4.338886 4.617933 5.404311 5.555110 14 C 3.771647 4.763634 5.404311 5.424484 5.200916 15 H 4.502372 5.739591 6.349803 6.436277 6.185761 16 H 4.228854 4.788467 5.555110 5.200916 4.817977 11 12 13 14 15 11 H 0.000000 12 C 5.739591 0.000000 13 H 6.349803 1.076448 0.000000 14 C 6.436277 1.315431 2.072504 0.000000 15 H 7.464338 2.092542 2.418725 1.073426 0.000000 16 H 6.185761 2.092096 3.042241 1.075331 1.824436 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.432847 0.645040 -0.346227 2 1 0 -1.084099 0.624989 -1.215145 3 1 0 -1.062644 0.645267 0.536143 4 6 0 0.432847 -0.645040 -0.346227 5 1 0 1.062644 -0.645267 0.536143 6 1 0 1.084099 -0.624989 -1.215145 7 6 0 -0.432847 -1.884811 -0.376213 8 1 0 -0.841812 -2.150042 -1.335974 9 6 0 -0.718059 -2.615463 0.679799 10 1 0 -0.316573 -2.388097 1.651112 11 1 0 -1.354699 -3.477625 0.619710 12 6 0 0.432847 1.884811 -0.376213 13 1 0 0.841812 2.150042 -1.335974 14 6 0 0.718059 2.615463 0.679799 15 1 0 1.354699 3.477625 0.619710 16 1 0 0.316573 2.388097 1.651112 --------------------------------------------------------------------- Rotational constants (GHZ): 11.1352151 1.4970620 1.4285807 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 214.1378503711 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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 (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) 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=4687257. SCF Done: E(RHF) = -231.691741026 A.U. after 12 cycles Convg = 0.3846D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000551736 0.000391496 0.000175366 2 1 -0.000642667 0.000349600 -0.000412186 3 1 0.000102993 -0.000797311 0.000088835 4 6 0.000551736 -0.000391496 0.000175366 5 1 -0.000102993 0.000797311 0.000088835 6 1 0.000642667 -0.000349600 -0.000412186 7 6 -0.001478163 -0.001377094 0.000967346 8 1 -0.000425924 0.001163721 -0.000187284 9 6 0.001106975 -0.000921980 -0.001009214 10 1 -0.000061660 0.000300655 0.000281661 11 1 -0.000108753 0.000217821 0.000095477 12 6 0.001478163 0.001377094 0.000967346 13 1 0.000425924 -0.001163721 -0.000187284 14 6 -0.001106975 0.000921980 -0.001009214 15 1 0.000108753 -0.000217821 0.000095477 16 1 0.000061660 -0.000300655 0.000281661 ------------------------------------------------------------------- Cartesian Forces: Max 0.001478163 RMS 0.000700342 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001119811 RMS 0.000402981 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=-9.50178599D-04 EMin= 1.63812727D-03 Quartic linear search produced a step of 0.63492. Iteration 1 RMS(Cart)= 0.14930253 RMS(Int)= 0.01547025 Iteration 2 RMS(Cart)= 0.02293632 RMS(Int)= 0.00028274 Iteration 3 RMS(Cart)= 0.00038416 RMS(Int)= 0.00004325 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00004325 ClnCor: largest displacement from symmetrization is 1.46D-10 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05238 -0.00023 0.00233 -0.00177 0.00056 2.05293 R2 2.04861 -0.00051 0.00350 -0.00365 -0.00015 2.04846 R3 2.93592 0.00050 -0.00192 0.00428 0.00235 2.93827 R4 2.85802 -0.00112 -0.01198 0.00063 -0.01135 2.84667 R5 2.04861 -0.00051 0.00350 -0.00365 -0.00015 2.04846 R6 2.05238 -0.00023 0.00233 -0.00177 0.00056 2.05293 R7 2.85802 -0.00112 -0.01198 0.00063 -0.01135 2.84667 R8 2.03419 0.00005 0.00312 -0.00150 0.00162 2.03582 R9 2.48580 0.00103 0.00187 0.00015 0.00202 2.48783 R10 2.03208 -0.00033 0.00242 -0.00260 -0.00018 2.03190 R11 2.02848 -0.00001 0.00074 -0.00038 0.00036 2.02884 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 2.02848 -0.00001 0.00074 -0.00038 0.00036 2.02884 R15 2.03208 -0.00033 0.00242 -0.00260 -0.00018 2.03190 A1 1.87846 0.00002 -0.00661 0.00510 -0.00156 1.87691 A2 1.89525 0.00038 -0.00276 0.00561 0.00283 1.89809 A3 1.92038 -0.00036 0.00258 -0.00750 -0.00493 1.91545 A4 1.90063 -0.00008 -0.00365 0.00212 -0.00155 1.89908 A5 1.92677 0.00017 0.01184 -0.00544 0.00640 1.93317 A6 1.94093 -0.00011 -0.00176 0.00052 -0.00123 1.93970 A7 1.90063 -0.00008 -0.00365 0.00212 -0.00155 1.89908 A8 1.89525 0.00038 -0.00276 0.00561 0.00283 1.89809 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 1.92677 0.00017 0.01184 -0.00544 0.00640 1.93317 A12 1.92038 -0.00036 0.00258 -0.00750 -0.00493 1.91545 A13 2.02319 -0.00019 -0.01586 0.00706 -0.00893 2.01426 A14 2.16943 0.00036 0.01309 -0.00441 0.00855 2.17797 A15 2.09039 -0.00017 0.00298 -0.00328 -0.00043 2.08997 A16 2.12556 -0.00001 0.01020 -0.00583 0.00432 2.12987 A17 2.12914 -0.00013 0.00666 -0.00468 0.00192 2.13107 A18 2.02843 0.00015 -0.01690 0.01075 -0.00620 2.02223 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 2.12914 -0.00013 0.00666 -0.00468 0.00192 2.13107 A23 2.12556 -0.00001 0.01020 -0.00583 0.00432 2.12987 A24 2.02843 0.00015 -0.01690 0.01075 -0.00620 2.02223 D1 -3.11059 -0.00007 0.01368 0.00341 0.01710 -3.09350 D2 1.13183 -0.00025 0.02520 -0.00694 0.01824 1.15007 D3 -0.98361 0.00002 0.02493 -0.00163 0.02328 -0.96033 D4 -1.06983 0.00012 0.00216 0.01377 0.01596 -1.05387 D5 -3.11059 -0.00007 0.01368 0.00341 0.01710 -3.09350 D6 1.05715 0.00020 0.01340 0.00873 0.02214 1.07929 D7 1.05715 0.00020 0.01340 0.00873 0.02214 1.07929 D8 -0.98361 0.00002 0.02493 -0.00163 0.02328 -0.96033 D9 -3.09906 0.00029 0.02465 0.00368 0.02832 -3.07073 D10 -0.72821 -0.00074 -0.08623 -0.14787 -0.23410 -0.96231 D11 2.43346 -0.00046 -0.09522 -0.11098 -0.20619 2.22726 D12 -2.79902 -0.00064 -0.08692 -0.14612 -0.23305 -3.03207 D13 0.36265 -0.00036 -0.09591 -0.10924 -0.20514 0.15750 D14 1.37245 -0.00058 -0.08912 -0.14547 -0.23460 1.13785 D15 -1.74906 -0.00029 -0.09811 -0.10859 -0.20670 -1.95576 D16 1.37245 -0.00058 -0.08912 -0.14547 -0.23460 1.13785 D17 -1.74906 -0.00029 -0.09811 -0.10859 -0.20670 -1.95576 D18 -2.79902 -0.00064 -0.08692 -0.14612 -0.23305 -3.03207 D19 0.36265 -0.00036 -0.09591 -0.10924 -0.20514 0.15750 D20 -0.72821 -0.00074 -0.08623 -0.14787 -0.23410 -0.96231 D21 2.43346 -0.00046 -0.09522 -0.11098 -0.20619 2.22726 D22 -0.03576 0.00006 0.00505 -0.00838 -0.00333 -0.03908 D23 3.11811 -0.00034 0.01161 -0.03377 -0.02215 3.09596 D24 3.12664 0.00036 -0.00393 0.02972 0.02579 -3.13076 D25 -0.00268 -0.00004 0.00263 0.00434 0.00697 0.00428 D26 3.11811 -0.00034 0.01161 -0.03377 -0.02215 3.09596 D27 -0.03576 0.00006 0.00505 -0.00838 -0.00333 -0.03908 D28 -0.00268 -0.00004 0.00263 0.00434 0.00697 0.00428 D29 3.12664 0.00036 -0.00393 0.02972 0.02579 -3.13076 Item Value Threshold Converged? Maximum Force 0.001120 0.000450 NO RMS Force 0.000403 0.000300 NO Maximum Displacement 0.513692 0.001800 NO RMS Displacement 0.164832 0.001200 NO Predicted change in Energy=-9.514983D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.539740 0.559538 0.302006 2 1 0 -0.379540 1.199315 1.165263 3 1 0 -0.410996 1.169334 -0.584911 4 6 0 0.539740 -0.559538 0.302006 5 1 0 0.410996 -1.169334 -0.584911 6 1 0 0.379540 -1.199315 1.165263 7 6 0 1.927472 0.024367 0.351777 8 1 0 2.172304 0.558026 1.255025 9 6 0 2.802591 -0.033981 -0.630026 10 1 0 2.593096 -0.547939 -1.550941 11 1 0 3.766867 0.433326 -0.563332 12 6 0 -1.927472 -0.024367 0.351777 13 1 0 -2.172304 -0.558026 1.255025 14 6 0 -2.802591 0.033981 -0.630026 15 1 0 -3.766867 -0.433326 -0.563332 16 1 0 -2.593096 0.547939 -1.550941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086366 0.000000 3 H 1.083997 1.750714 0.000000 4 C 1.554865 2.164220 2.163220 0.000000 5 H 2.163220 3.049353 2.478919 1.083997 0.000000 6 H 2.164220 2.515875 3.049353 1.086366 1.750714 7 C 2.525078 2.713774 2.767086 1.506394 2.145229 8 H 2.874618 2.632721 3.229938 2.196010 3.077555 9 C 3.520245 3.856169 3.431785 2.503077 2.647790 10 H 3.804547 4.389445 3.592605 2.765832 2.465950 11 H 4.394497 4.557135 4.242253 3.485533 3.718986 12 C 1.506394 2.134303 2.145229 2.525078 2.767086 13 H 2.196010 2.512032 3.077555 2.874618 3.229938 14 C 2.503077 3.232993 2.647790 3.520245 3.431785 15 H 3.485533 4.138543 3.718986 4.394497 4.242253 16 H 2.765832 3.563971 2.465950 3.804547 3.592605 6 7 8 9 10 6 H 0.000000 7 C 2.134303 0.000000 8 H 2.512032 1.077308 0.000000 9 C 3.232993 1.316501 2.073922 0.000000 10 H 3.563971 2.095454 3.045271 1.075233 0.000000 11 H 4.138543 2.094766 2.421694 1.073617 1.820987 12 C 2.713774 3.855252 4.238302 4.830893 4.932545 13 H 2.632721 4.238302 4.485665 5.345804 5.530153 14 C 3.856169 4.830893 5.345804 5.605595 5.504558 15 H 4.557135 5.785534 6.289909 6.581923 6.437208 16 H 4.389445 4.932545 5.530153 5.504558 5.300712 11 12 13 14 15 11 H 0.000000 12 C 5.785534 0.000000 13 H 6.289909 1.077308 0.000000 14 C 6.581923 1.316501 2.073922 0.000000 15 H 7.583419 2.094766 2.421694 1.073617 0.000000 16 H 6.437208 2.095454 3.045271 1.075233 1.820987 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.432406 0.646086 -0.307935 2 1 0 -1.091602 0.625149 -1.171192 3 1 0 -1.055635 0.649535 0.578983 4 6 0 0.432406 -0.646086 -0.307935 5 1 0 1.055635 -0.649535 0.578983 6 1 0 1.091602 -0.625149 -1.171192 7 6 0 -0.432406 -1.878501 -0.357705 8 1 0 -1.005836 -2.004642 -1.260953 9 6 0 -0.560894 -2.746101 0.624097 10 1 0 -0.014207 -2.650318 1.545013 11 1 0 -1.221991 -3.589401 0.557404 12 6 0 0.432406 1.878501 -0.357705 13 1 0 1.005836 2.004642 -1.260953 14 6 0 0.560894 2.746101 0.624097 15 1 0 1.221991 3.589401 0.557404 16 1 0 0.014207 2.650318 1.545013 --------------------------------------------------------------------- Rotational constants (GHZ): 12.1994505 1.4366219 1.3887622 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 213.5415081426 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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 (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) 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=4687257. SCF Done: E(RHF) = -231.692481297 A.U. after 12 cycles Convg = 0.5078D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.001657802 0.001004107 0.000362154 2 1 0.000117253 0.000081104 0.000337248 3 1 -0.000627450 -0.000396519 0.000019151 4 6 -0.001657802 -0.001004107 0.000362154 5 1 0.000627450 0.000396519 0.000019151 6 1 -0.000117253 -0.000081104 0.000337248 7 6 0.000651845 0.002182498 -0.001574855 8 1 0.000409037 -0.000539276 -0.000063864 9 6 0.000360005 0.000015441 -0.000716729 10 1 -0.000644830 -0.000065407 0.000638513 11 1 0.000023473 -0.000416579 0.000998383 12 6 -0.000651845 -0.002182498 -0.001574855 13 1 -0.000409037 0.000539276 -0.000063864 14 6 -0.000360005 -0.000015441 -0.000716729 15 1 -0.000023473 0.000416579 0.000998383 16 1 0.000644830 0.000065407 0.000638513 ------------------------------------------------------------------- Cartesian Forces: Max 0.002182498 RMS 0.000799630 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001168910 RMS 0.000477038 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=-5.46045176D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.94979 0.05021 Iteration 1 RMS(Cart)= 0.04981657 RMS(Int)= 0.00116236 Iteration 2 RMS(Cart)= 0.00222022 RMS(Int)= 0.00009224 Iteration 3 RMS(Cart)= 0.00000324 RMS(Int)= 0.00009223 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009223 ClnCor: largest displacement from symmetrization is 1.13D-11 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05293 0.00033 -0.00003 0.00100 0.00097 2.05390 R2 2.04846 -0.00031 0.00001 -0.00096 -0.00095 2.04751 R3 2.93827 -0.00059 -0.00012 -0.00104 -0.00115 2.93711 R4 2.84667 0.00117 0.00057 0.00222 0.00279 2.84946 R5 2.04846 -0.00031 0.00001 -0.00096 -0.00095 2.04751 R6 2.05293 0.00033 -0.00003 0.00100 0.00097 2.05390 R7 2.84667 0.00117 0.00057 0.00222 0.00279 2.84946 R8 2.03582 -0.00023 -0.00008 -0.00045 -0.00053 2.03529 R9 2.48783 -0.00084 -0.00010 -0.00188 -0.00198 2.48585 R10 2.03190 -0.00039 0.00001 -0.00120 -0.00119 2.03071 R11 2.02884 -0.00010 -0.00002 -0.00019 -0.00021 2.02863 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 2.02884 -0.00010 -0.00002 -0.00019 -0.00021 2.02863 R15 2.03190 -0.00039 0.00001 -0.00120 -0.00119 2.03071 A1 1.87691 0.00019 0.00008 0.00237 0.00244 1.87935 A2 1.89809 -0.00025 -0.00014 0.00076 0.00062 1.89870 A3 1.91545 0.00013 0.00025 0.00087 0.00111 1.91656 A4 1.89908 0.00026 0.00008 0.00132 0.00139 1.90047 A5 1.93317 -0.00065 -0.00032 -0.00633 -0.00665 1.92652 A6 1.93970 0.00033 0.00006 0.00117 0.00123 1.94093 A7 1.89908 0.00026 0.00008 0.00132 0.00139 1.90047 A8 1.89809 -0.00025 -0.00014 0.00076 0.00062 1.89870 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 1.93317 -0.00065 -0.00032 -0.00633 -0.00665 1.92652 A12 1.91545 0.00013 0.00025 0.00087 0.00111 1.91656 A13 2.01426 0.00033 0.00045 0.00157 0.00172 2.01598 A14 2.17797 -0.00005 -0.00043 0.00143 0.00070 2.17867 A15 2.08997 -0.00026 0.00002 -0.00115 -0.00143 2.08853 A16 2.12987 -0.00058 -0.00022 -0.00328 -0.00355 2.12633 A17 2.13107 -0.00049 -0.00010 -0.00286 -0.00301 2.12806 A18 2.02223 0.00108 0.00031 0.00624 0.00650 2.02872 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 2.13107 -0.00049 -0.00010 -0.00286 -0.00301 2.12806 A23 2.12987 -0.00058 -0.00022 -0.00328 -0.00355 2.12633 A24 2.02223 0.00108 0.00031 0.00624 0.00650 2.02872 D1 -3.09350 0.00017 -0.00086 -0.00931 -0.01016 -3.10366 D2 1.15007 -0.00006 -0.00092 -0.01328 -0.01420 1.13587 D3 -0.96033 -0.00026 -0.00117 -0.01559 -0.01676 -0.97710 D4 -1.05387 0.00040 -0.00080 -0.00533 -0.00613 -1.06000 D5 -3.09350 0.00017 -0.00086 -0.00931 -0.01016 -3.10366 D6 1.07929 -0.00003 -0.00111 -0.01162 -0.01273 1.06656 D7 1.07929 -0.00003 -0.00111 -0.01162 -0.01273 1.06656 D8 -0.96033 -0.00026 -0.00117 -0.01559 -0.01676 -0.97710 D9 -3.07073 -0.00046 -0.00142 -0.01790 -0.01933 -3.09006 D10 -0.96231 0.00028 0.01175 -0.04456 -0.03279 -0.99510 D11 2.22726 -0.00042 0.01035 -0.08972 -0.07938 2.14789 D12 -3.03207 0.00036 0.01170 -0.04413 -0.03242 -3.06448 D13 0.15750 -0.00034 0.01030 -0.08928 -0.07900 0.07851 D14 1.13785 0.00026 0.01178 -0.04229 -0.03049 1.10736 D15 -1.95576 -0.00044 0.01038 -0.08744 -0.07708 -2.03284 D16 1.13785 0.00026 0.01178 -0.04229 -0.03049 1.10736 D17 -1.95576 -0.00044 0.01038 -0.08744 -0.07708 -2.03284 D18 -3.03207 0.00036 0.01170 -0.04413 -0.03242 -3.06448 D19 0.15750 -0.00034 0.01030 -0.08928 -0.07900 0.07851 D20 -0.96231 0.00028 0.01175 -0.04456 -0.03279 -0.99510 D21 2.22726 -0.00042 0.01035 -0.08972 -0.07938 2.14789 D22 -0.03908 0.00032 0.00017 0.02375 0.02389 -0.01519 D23 3.09596 0.00101 0.00111 0.04343 0.04452 3.14048 D24 -3.13076 -0.00042 -0.00129 -0.02330 -0.02457 3.12785 D25 0.00428 0.00027 -0.00035 -0.00362 -0.00395 0.00033 D26 3.09596 0.00101 0.00111 0.04343 0.04452 3.14048 D27 -0.03908 0.00032 0.00017 0.02375 0.02389 -0.01519 D28 0.00428 0.00027 -0.00035 -0.00362 -0.00395 0.00033 D29 -3.13076 -0.00042 -0.00129 -0.02330 -0.02457 3.12785 Item Value Threshold Converged? Maximum Force 0.001169 0.000450 NO RMS Force 0.000477 0.000300 NO Maximum Displacement 0.144118 0.001800 NO RMS Displacement 0.049833 0.001200 NO Predicted change in Energy=-1.581405D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.551310 0.547708 0.296438 2 1 0 -0.409559 1.187058 1.163872 3 1 0 -0.434900 1.162579 -0.588062 4 6 0 0.551310 -0.547708 0.296438 5 1 0 0.434900 -1.162579 -0.588062 6 1 0 0.409559 -1.187058 1.163872 7 6 0 1.928697 0.064798 0.332656 8 1 0 2.159925 0.634290 1.217078 9 6 0 2.828200 -0.052120 -0.620047 10 1 0 2.639103 -0.622152 -1.511160 11 1 0 3.796467 0.405456 -0.545912 12 6 0 -1.928697 -0.064798 0.332656 13 1 0 -2.159925 -0.634290 1.217078 14 6 0 -2.828200 0.052120 -0.620047 15 1 0 -3.796467 -0.405456 -0.545912 16 1 0 -2.639103 0.622152 -1.511160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086878 0.000000 3 H 1.083493 1.752288 0.000000 4 C 1.554254 2.164514 2.163337 0.000000 5 H 2.163337 3.050111 2.482520 1.083493 0.000000 6 H 2.164514 2.511450 3.050111 1.086878 1.752288 7 C 2.526845 2.723569 2.763952 1.507870 2.141403 8 H 2.864589 2.628808 3.204799 2.198258 3.076196 9 C 3.552580 3.898847 3.482002 2.503953 2.638565 10 H 3.848989 4.441100 3.672446 2.762577 2.450037 11 H 4.430909 4.607050 4.298776 3.485558 3.709534 12 C 1.507870 2.136784 2.141403 2.526845 2.763952 13 H 2.198258 2.526643 3.076196 2.864589 3.204799 14 C 2.503953 3.212519 2.638565 3.552580 3.482002 15 H 3.485558 4.114682 3.709534 4.430909 4.298776 16 H 2.762577 3.527858 2.450037 3.848989 3.672446 6 7 8 9 10 6 H 0.000000 7 C 2.136784 0.000000 8 H 2.526643 1.077028 0.000000 9 C 3.212519 1.315453 2.071902 0.000000 10 H 3.527858 2.091945 3.041635 1.074605 0.000000 11 H 4.114682 2.092007 2.416354 1.073505 1.824054 12 C 2.723569 3.859571 4.241198 4.851378 4.957327 13 H 2.628808 4.241198 4.502266 5.347461 5.520335 14 C 3.898847 4.851378 5.347461 5.657360 5.580333 15 H 4.607050 5.811241 6.298239 6.634497 6.511160 16 H 4.441100 4.957327 5.520335 5.580333 5.422890 11 12 13 14 15 11 H 0.000000 12 C 5.811241 0.000000 13 H 6.298239 1.077028 0.000000 14 C 6.634497 1.315453 2.071902 0.000000 15 H 7.636113 2.092007 2.416354 1.073505 0.000000 16 H 6.511160 2.091945 3.041635 1.074605 1.824054 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.432238 0.645830 -0.305564 2 1 0 -1.086895 0.628892 -1.172998 3 1 0 -1.058023 0.649087 0.578936 4 6 0 0.432238 -0.645830 -0.305564 5 1 0 1.058023 -0.649087 0.578936 6 1 0 1.086895 -0.628892 -1.172998 7 6 0 -0.432238 -1.880756 -0.341782 8 1 0 -1.035425 -1.998873 -1.226204 9 6 0 -0.489398 -2.786022 0.610921 10 1 0 0.106267 -2.709362 1.502034 11 1 0 -1.123604 -3.648982 0.536786 12 6 0 0.432238 1.880756 -0.341782 13 1 0 1.035425 1.998873 -1.226204 14 6 0 0.489398 2.786022 0.610921 15 1 0 1.123604 3.648982 0.536786 16 1 0 -0.106267 2.709362 1.502034 --------------------------------------------------------------------- Rotational constants (GHZ): 12.5403155 1.4171880 1.3751005 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 213.2787501843 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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 (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) 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=4687257. SCF Done: E(RHF) = -231.692562086 A.U. after 10 cycles Convg = 0.5851D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.001025492 -0.001418507 -0.000514462 2 1 -0.000279523 -0.000216579 0.000125307 3 1 -0.000140965 0.000107450 -0.000066735 4 6 -0.001025492 0.001418507 -0.000514462 5 1 0.000140965 -0.000107450 -0.000066735 6 1 0.000279523 0.000216579 0.000125307 7 6 0.000607272 -0.001258784 0.001487506 8 1 -0.000225908 0.000512139 -0.000212203 9 6 0.000902875 -0.000610971 -0.000608686 10 1 -0.000241144 0.000317296 -0.000178960 11 1 -0.000256209 0.000355418 -0.000031767 12 6 -0.000607272 0.001258784 0.001487506 13 1 0.000225908 -0.000512139 -0.000212203 14 6 -0.000902875 0.000610971 -0.000608686 15 1 0.000256209 -0.000355418 -0.000031767 16 1 0.000241144 -0.000317296 -0.000178960 ------------------------------------------------------------------- Cartesian Forces: Max 0.001487506 RMS 0.000644600 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000935553 RMS 0.000328099 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 6.8019D-01 Trust test= 5.11D-01 RLast= 2.27D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00197 0.00237 0.00242 0.01259 0.01798 Eigenvalues --- 0.02635 0.02681 0.02682 0.03647 0.04105 Eigenvalues --- 0.04377 0.05375 0.05431 0.08934 0.09127 Eigenvalues --- 0.12522 0.12605 0.15207 0.15951 0.16000 Eigenvalues --- 0.16000 0.16000 0.16027 0.20587 0.21951 Eigenvalues --- 0.22000 0.22661 0.27100 0.28519 0.28939 Eigenvalues --- 0.37089 0.37215 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37235 0.37289 0.37383 Eigenvalues --- 0.53930 0.63843 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-2.05700951D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.66869 0.30658 0.02473 Iteration 1 RMS(Cart)= 0.01775128 RMS(Int)= 0.00016389 Iteration 2 RMS(Cart)= 0.00025548 RMS(Int)= 0.00001833 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00001833 ClnCor: largest displacement from symmetrization is 1.16D-12 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05390 -0.00006 -0.00033 0.00015 -0.00019 2.05372 R2 2.04751 0.00010 0.00032 -0.00019 0.00013 2.04764 R3 2.93711 -0.00046 0.00032 -0.00215 -0.00182 2.93529 R4 2.84946 0.00045 -0.00064 0.00278 0.00213 2.85159 R5 2.04751 0.00010 0.00032 -0.00019 0.00013 2.04764 R6 2.05390 -0.00006 -0.00033 0.00015 -0.00019 2.05372 R7 2.84946 0.00045 -0.00064 0.00278 0.00213 2.85159 R8 2.03529 0.00005 0.00013 -0.00015 -0.00002 2.03527 R9 2.48585 0.00087 0.00061 0.00087 0.00148 2.48733 R10 2.03071 0.00002 0.00040 -0.00036 0.00004 2.03075 R11 2.02863 -0.00008 0.00006 -0.00027 -0.00021 2.02842 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 2.02863 -0.00008 0.00006 -0.00027 -0.00021 2.02842 R15 2.03071 0.00002 0.00040 -0.00036 0.00004 2.03075 A1 1.87935 0.00019 -0.00077 0.00122 0.00045 1.87980 A2 1.89870 -0.00018 -0.00027 -0.00069 -0.00096 1.89775 A3 1.91656 -0.00051 -0.00025 -0.00206 -0.00231 1.91425 A4 1.90047 -0.00014 -0.00042 0.00143 0.00101 1.90149 A5 1.92652 -0.00031 0.00205 -0.00309 -0.00105 1.92547 A6 1.94093 0.00094 -0.00038 0.00318 0.00280 1.94373 A7 1.90047 -0.00014 -0.00042 0.00143 0.00101 1.90149 A8 1.89870 -0.00018 -0.00027 -0.00069 -0.00096 1.89775 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 1.92652 -0.00031 0.00205 -0.00309 -0.00105 1.92547 A12 1.91656 -0.00051 -0.00025 -0.00206 -0.00231 1.91425 A13 2.01598 0.00003 -0.00035 0.00084 0.00055 2.01653 A14 2.17867 -0.00012 -0.00044 -0.00058 -0.00096 2.17771 A15 2.08853 0.00009 0.00049 -0.00026 0.00029 2.08882 A16 2.12633 -0.00001 0.00107 -0.00138 -0.00031 2.12601 A17 2.12806 -0.00016 0.00095 -0.00189 -0.00094 2.12711 A18 2.02872 0.00017 -0.00200 0.00334 0.00134 2.03006 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 2.12806 -0.00016 0.00095 -0.00189 -0.00094 2.12711 A23 2.12633 -0.00001 0.00107 -0.00138 -0.00031 2.12601 A24 2.02872 0.00017 -0.00200 0.00334 0.00134 2.03006 D1 -3.10366 -0.00010 0.00294 -0.00584 -0.00290 -3.10656 D2 1.13587 -0.00014 0.00425 -0.00772 -0.00346 1.13241 D3 -0.97710 0.00002 0.00498 -0.00670 -0.00172 -0.97882 D4 -1.06000 -0.00005 0.00164 -0.00397 -0.00234 -1.06234 D5 -3.10366 -0.00010 0.00294 -0.00584 -0.00290 -3.10656 D6 1.06656 0.00007 0.00367 -0.00483 -0.00116 1.06540 D7 1.06656 0.00007 0.00367 -0.00483 -0.00116 1.06540 D8 -0.97710 0.00002 0.00498 -0.00670 -0.00172 -0.97882 D9 -3.09006 0.00019 0.00570 -0.00569 0.00002 -3.09004 D10 -0.99510 -0.00030 0.01665 -0.00578 0.01087 -0.98423 D11 2.14789 0.00015 0.03140 -0.00469 0.02672 2.17460 D12 -3.06448 -0.00002 0.01650 -0.00411 0.01238 -3.05210 D13 0.07851 0.00043 0.03124 -0.00302 0.02823 0.10674 D14 1.10736 -0.00026 0.01590 -0.00595 0.00995 1.11730 D15 -2.03284 0.00020 0.03065 -0.00486 0.02579 -2.00705 D16 1.10736 -0.00026 0.01590 -0.00595 0.00995 1.11730 D17 -2.03284 0.00020 0.03065 -0.00486 0.02579 -2.00705 D18 -3.06448 -0.00002 0.01650 -0.00411 0.01238 -3.05210 D19 0.07851 0.00043 0.03124 -0.00302 0.02823 0.10674 D20 -0.99510 -0.00030 0.01665 -0.00578 0.01087 -0.98423 D21 2.14789 0.00015 0.03140 -0.00469 0.02672 2.17460 D22 -0.01519 0.00013 -0.00783 0.00766 -0.00017 -0.01535 D23 3.14048 -0.00058 -0.01420 0.00073 -0.01347 3.12701 D24 3.12785 0.00060 0.00750 0.00880 0.01629 -3.13904 D25 0.00033 -0.00011 0.00114 0.00186 0.00299 0.00333 D26 3.14048 -0.00058 -0.01420 0.00073 -0.01347 3.12701 D27 -0.01519 0.00013 -0.00783 0.00766 -0.00017 -0.01535 D28 0.00033 -0.00011 0.00114 0.00186 0.00299 0.00333 D29 3.12785 0.00060 0.00750 0.00880 0.01629 -3.13904 Item Value Threshold Converged? Maximum Force 0.000936 0.000450 NO RMS Force 0.000328 0.000300 NO Maximum Displacement 0.049546 0.001800 NO RMS Displacement 0.017719 0.001200 NO Predicted change in Energy=-4.048254D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.548486 0.549856 0.302526 2 1 0 -0.404096 1.186869 1.171120 3 1 0 -0.429415 1.165570 -0.581120 4 6 0 0.548486 -0.549856 0.302526 5 1 0 0.429415 -1.165570 -0.581120 6 1 0 0.404096 -1.186869 1.171120 7 6 0 1.931358 0.052994 0.338742 8 1 0 2.170718 0.612814 1.227156 9 6 0 2.819836 -0.047986 -0.627120 10 1 0 2.616429 -0.595933 -1.528898 11 1 0 3.787410 0.411509 -0.557544 12 6 0 -1.931358 -0.052994 0.338742 13 1 0 -2.170718 -0.612814 1.227156 14 6 0 -2.819836 0.047986 -0.627120 15 1 0 -3.787410 -0.411509 -0.557544 16 1 0 -2.616429 0.595933 -1.528898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086780 0.000000 3 H 1.083564 1.752552 0.000000 4 C 1.553290 2.162887 2.163285 0.000000 5 H 2.163285 3.049435 2.484311 1.083564 0.000000 6 H 2.162887 2.507550 3.049435 1.086780 1.752552 7 C 2.529389 2.726330 2.767168 1.508998 2.141699 8 H 2.872799 2.638626 3.214979 2.199631 3.076466 9 C 3.545031 3.892592 3.468784 2.505024 2.639170 10 H 3.831922 4.426291 3.643946 2.762721 2.450673 11 H 4.422539 4.599803 4.283780 3.486341 3.709968 12 C 1.508998 2.136034 2.141699 2.529389 2.767168 13 H 2.199631 2.522489 3.076466 2.872799 3.214979 14 C 2.505024 3.219708 2.639170 3.545031 3.468784 15 H 3.486341 4.121881 3.709968 4.422539 4.283780 16 H 2.762721 3.540299 2.450673 3.831922 3.643946 6 7 8 9 10 6 H 0.000000 7 C 2.136034 0.000000 8 H 2.522489 1.077019 0.000000 9 C 3.219708 1.316237 2.072764 0.000000 10 H 3.540299 2.092488 3.042295 1.074627 0.000000 11 H 4.121881 2.092078 2.416479 1.073395 1.824737 12 C 2.726330 3.864171 4.249660 4.848377 4.946234 13 H 2.638626 4.249660 4.511123 5.353783 5.523848 14 C 3.892592 4.848377 5.353783 5.640488 5.548046 15 H 4.599803 5.807185 6.303466 6.617604 6.479714 16 H 4.426291 4.946234 5.523848 5.548046 5.366875 11 12 13 14 15 11 H 0.000000 12 C 5.807185 0.000000 13 H 6.303466 1.077019 0.000000 14 C 6.617604 1.316237 2.072764 0.000000 15 H 7.619400 2.092078 2.416479 1.073395 0.000000 16 H 6.479714 2.092488 3.042295 1.074627 1.824737 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.431387 0.645819 -0.310543 2 1 0 -1.084353 0.629389 -1.179138 3 1 0 -1.058495 0.650030 0.573102 4 6 0 0.431387 -0.645819 -0.310543 5 1 0 1.058495 -0.650030 0.573102 6 1 0 1.084353 -0.629389 -1.179138 7 6 0 -0.431387 -1.883311 -0.346759 8 1 0 -1.027321 -2.008026 -1.235173 9 6 0 -0.506921 -2.774312 0.619103 10 1 0 0.070308 -2.682516 1.520881 11 1 0 -1.147548 -3.632760 0.549527 12 6 0 0.431387 1.883311 -0.346759 13 1 0 1.027321 2.008026 -1.235173 14 6 0 0.506921 2.774312 0.619103 15 1 0 1.147548 3.632760 0.549527 16 1 0 -0.070308 2.682516 1.520881 --------------------------------------------------------------------- Rotational constants (GHZ): 12.3826442 1.4225601 1.3775741 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 213.2732068130 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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 (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) 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=4687257. SCF Done: E(RHF) = -231.692600902 A.U. after 10 cycles Convg = 0.6289D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000309997 -0.000345789 -0.000159119 2 1 -0.000122088 0.000042979 0.000029571 3 1 -0.000047915 0.000057439 -0.000008290 4 6 -0.000309997 0.000345789 -0.000159119 5 1 0.000047915 -0.000057439 -0.000008290 6 1 0.000122088 -0.000042979 0.000029571 7 6 0.000070739 -0.000140605 0.000045026 8 1 -0.000005182 -0.000014857 0.000027278 9 6 -0.000215966 0.000118457 -0.000050701 10 1 0.000027552 -0.000097194 0.000078146 11 1 -0.000020944 0.000008462 0.000038091 12 6 -0.000070739 0.000140605 0.000045026 13 1 0.000005182 0.000014857 0.000027278 14 6 0.000215966 -0.000118457 -0.000050701 15 1 0.000020944 -0.000008462 0.000038091 16 1 -0.000027552 0.000097194 0.000078146 ------------------------------------------------------------------- Cartesian Forces: Max 0.000345789 RMS 0.000124765 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000285125 RMS 0.000075771 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS 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 2.3440D-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=-9.89249034D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.88309 0.07311 0.05132 -0.00752 Iteration 1 RMS(Cart)= 0.00268032 RMS(Int)= 0.00000418 Iteration 2 RMS(Cart)= 0.00000356 RMS(Int)= 0.00000278 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000278 ClnCor: largest displacement from symmetrization is 1.76D-12 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05372 0.00003 -0.00002 0.00009 0.00007 2.05379 R2 2.04764 0.00003 0.00003 0.00005 0.00008 2.04772 R3 2.93529 -0.00029 0.00028 -0.00135 -0.00106 2.93423 R4 2.85159 -0.00018 -0.00046 0.00002 -0.00044 2.85116 R5 2.04764 0.00003 0.00003 0.00005 0.00008 2.04772 R6 2.05372 0.00003 -0.00002 0.00009 0.00007 2.05379 R7 2.85159 -0.00018 -0.00046 0.00002 -0.00044 2.85116 R8 2.03527 0.00001 0.00004 0.00000 0.00004 2.03531 R9 2.48733 -0.00019 -0.00007 -0.00011 -0.00018 2.48715 R10 2.03075 -0.00002 0.00005 -0.00010 -0.00006 2.03069 R11 2.02842 -0.00001 0.00004 -0.00008 -0.00005 2.02838 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 2.02842 -0.00001 0.00004 -0.00008 -0.00005 2.02838 R15 2.03075 -0.00002 0.00005 -0.00010 -0.00006 2.03069 A1 1.87980 -0.00002 -0.00017 0.00010 -0.00007 1.87973 A2 1.89775 0.00009 0.00011 0.00039 0.00050 1.89825 A3 1.91425 -0.00009 0.00018 -0.00143 -0.00124 1.91301 A4 1.90149 0.00006 -0.00019 0.00106 0.00086 1.90235 A5 1.92547 0.00000 0.00046 -0.00049 -0.00002 1.92545 A6 1.94373 -0.00004 -0.00039 0.00038 -0.00001 1.94372 A7 1.90149 0.00006 -0.00019 0.00106 0.00086 1.90235 A8 1.89775 0.00009 0.00011 0.00039 0.00050 1.89825 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 1.92547 0.00000 0.00046 -0.00049 -0.00002 1.92545 A12 1.91425 -0.00009 0.00018 -0.00143 -0.00124 1.91301 A13 2.01653 0.00003 -0.00021 0.00029 0.00009 2.01662 A14 2.17771 -0.00010 0.00015 -0.00058 -0.00043 2.17728 A15 2.08882 0.00007 0.00003 0.00028 0.00032 2.08914 A16 2.12601 0.00000 0.00022 -0.00027 -0.00004 2.12597 A17 2.12711 -0.00004 0.00026 -0.00058 -0.00032 2.12679 A18 2.03006 0.00004 -0.00049 0.00084 0.00036 2.03042 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 2.12711 -0.00004 0.00026 -0.00058 -0.00032 2.12679 A23 2.12601 0.00000 0.00022 -0.00027 -0.00004 2.12597 A24 2.03006 0.00004 -0.00049 0.00084 0.00036 2.03042 D1 -3.10656 -0.00003 0.00091 0.00044 0.00136 -3.10520 D2 1.13241 -0.00008 0.00116 -0.00049 0.00068 1.13308 D3 -0.97882 -0.00001 0.00111 0.00079 0.00190 -0.97692 D4 -1.06234 0.00003 0.00066 0.00138 0.00204 -1.06030 D5 -3.10656 -0.00003 0.00091 0.00044 0.00136 -3.10520 D6 1.06540 0.00005 0.00086 0.00172 0.00258 1.06798 D7 1.06540 0.00005 0.00086 0.00172 0.00258 1.06798 D8 -0.97882 -0.00001 0.00111 0.00079 0.00190 -0.97692 D9 -3.09004 0.00007 0.00106 0.00207 0.00313 -3.08692 D10 -0.98423 -0.00005 -0.00159 -0.00114 -0.00273 -0.98697 D11 2.17460 -0.00003 -0.00120 -0.00018 -0.00137 2.17323 D12 -3.05210 0.00003 -0.00178 -0.00009 -0.00187 -3.05397 D13 0.10674 0.00005 -0.00138 0.00087 -0.00051 0.10623 D14 1.11730 -0.00002 -0.00159 -0.00135 -0.00294 1.11436 D15 -2.00705 0.00000 -0.00119 -0.00039 -0.00158 -2.00863 D16 1.11730 -0.00002 -0.00159 -0.00135 -0.00294 1.11436 D17 -2.00705 0.00000 -0.00119 -0.00039 -0.00158 -2.00863 D18 -3.05210 0.00003 -0.00178 -0.00009 -0.00187 -3.05397 D19 0.10674 0.00005 -0.00138 0.00087 -0.00051 0.10623 D20 -0.98423 -0.00005 -0.00159 -0.00114 -0.00273 -0.98697 D21 2.17460 -0.00003 -0.00120 -0.00018 -0.00137 2.17323 D22 -0.01535 -0.00012 -0.00105 -0.00270 -0.00375 -0.01911 D23 3.12701 -0.00001 -0.00054 -0.00002 -0.00056 3.12645 D24 -3.13904 -0.00010 -0.00063 -0.00170 -0.00234 -3.14138 D25 0.00333 0.00001 -0.00012 0.00098 0.00086 0.00418 D26 3.12701 -0.00001 -0.00054 -0.00002 -0.00056 3.12645 D27 -0.01535 -0.00012 -0.00105 -0.00270 -0.00375 -0.01911 D28 0.00333 0.00001 -0.00012 0.00098 0.00086 0.00418 D29 -3.13904 -0.00010 -0.00063 -0.00170 -0.00234 -3.14138 Item Value Threshold Converged? Maximum Force 0.000285 0.000450 YES RMS Force 0.000076 0.000300 YES Maximum Displacement 0.006690 0.001800 NO RMS Displacement 0.002680 0.001200 NO Predicted change in Energy=-1.719060D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.548343 0.549600 0.300436 2 1 0 -0.404233 1.187156 1.168729 3 1 0 -0.430703 1.165233 -0.583509 4 6 0 0.548343 -0.549600 0.300436 5 1 0 0.430703 -1.165233 -0.583509 6 1 0 0.404233 -1.187156 1.168729 7 6 0 1.930893 0.053276 0.338844 8 1 0 2.168294 0.614546 1.226892 9 6 0 2.820628 -0.048265 -0.625671 10 1 0 2.619622 -0.599473 -1.525963 11 1 0 3.787863 0.411702 -0.554896 12 6 0 -1.930893 -0.053276 0.338844 13 1 0 -2.168294 -0.614546 1.226892 14 6 0 -2.820628 0.048265 -0.625671 15 1 0 -3.787863 -0.411702 -0.554896 16 1 0 -2.619622 0.599473 -1.525963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086820 0.000000 3 H 1.083606 1.752574 0.000000 4 C 1.552727 2.162789 2.163456 0.000000 5 H 2.163456 3.049785 2.484570 1.083606 0.000000 6 H 2.162789 2.508182 3.049785 1.086820 1.752574 7 C 2.528720 2.725291 2.768451 1.508768 2.141511 8 H 2.871002 2.636126 3.214901 2.199500 3.076425 9 C 3.544726 3.891769 3.470664 2.504454 2.638397 10 H 3.833029 4.426863 3.647861 2.761960 2.449423 11 H 4.421911 4.598466 4.285432 3.485712 3.709187 12 C 1.508768 2.134964 2.141511 2.528720 2.768451 13 H 2.199500 2.522187 3.076425 2.871002 3.214901 14 C 2.504454 3.218059 2.638397 3.544726 3.470664 15 H 3.485712 4.120216 3.709187 4.421911 4.285432 16 H 2.761960 3.537610 2.449423 3.833029 3.647861 6 7 8 9 10 6 H 0.000000 7 C 2.134964 0.000000 8 H 2.522187 1.077039 0.000000 9 C 3.218059 1.316141 2.072884 0.000000 10 H 3.537610 2.092352 3.042327 1.074597 0.000000 11 H 4.120216 2.091788 2.416386 1.073370 1.824893 12 C 2.725291 3.863256 4.247111 4.848430 4.948033 13 H 2.636126 4.247111 4.507401 5.351823 5.522915 14 C 3.891769 4.848430 5.351823 5.642082 5.552154 15 H 4.598466 5.806820 6.301092 6.618856 6.483371 16 H 4.426863 4.948033 5.522915 5.552154 5.374678 11 12 13 14 15 11 H 0.000000 12 C 5.806820 0.000000 13 H 6.301092 1.077039 0.000000 14 C 6.618856 1.316141 2.072884 0.000000 15 H 7.620343 2.091788 2.416386 1.073370 0.000000 16 H 6.483371 2.092352 3.042327 1.074597 1.824893 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.431269 0.645560 -0.308571 2 1 0 -1.084709 0.629405 -1.176863 3 1 0 -1.058017 0.651056 0.575374 4 6 0 0.431269 -0.645560 -0.308571 5 1 0 1.058017 -0.651056 0.575374 6 1 0 1.084709 -0.629405 -1.176863 7 6 0 -0.431269 -1.882869 -0.346979 8 1 0 -1.028221 -2.005475 -1.235026 9 6 0 -0.506356 -2.775225 0.617537 10 1 0 0.073584 -2.686331 1.517829 11 1 0 -1.147241 -3.633352 0.546762 12 6 0 0.431269 1.882869 -0.346979 13 1 0 1.028221 2.005475 -1.235026 14 6 0 0.506356 2.775225 0.617537 15 1 0 1.147241 3.633352 0.546762 16 1 0 -0.073584 2.686331 1.517829 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4120095 1.4222006 1.3776492 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 213.2974697869 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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 (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) 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=4687257. SCF Done: E(RHF) = -231.692602200 A.U. after 9 cycles Convg = 0.3370D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000083799 -0.000101941 0.000036097 2 1 0.000030698 0.000046558 0.000010834 3 1 0.000003314 0.000008618 0.000008960 4 6 -0.000083799 0.000101941 0.000036097 5 1 -0.000003314 -0.000008618 0.000008960 6 1 -0.000030698 -0.000046558 0.000010834 7 6 0.000019876 0.000067029 -0.000107911 8 1 -0.000005133 -0.000011103 -0.000001371 9 6 0.000023250 -0.000069183 0.000081596 10 1 -0.000012923 0.000039331 -0.000010226 11 1 0.000008353 0.000012600 -0.000017978 12 6 -0.000019876 -0.000067029 -0.000107911 13 1 0.000005133 0.000011103 -0.000001371 14 6 -0.000023250 0.000069183 0.000081596 15 1 -0.000008353 -0.000012600 -0.000017978 16 1 0.000012923 -0.000039331 -0.000010226 ------------------------------------------------------------------- Cartesian Forces: Max 0.000107911 RMS 0.000047059 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000120084 RMS 0.000024458 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 3.4992D-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=-1.00516680D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.82810 0.18253 -0.00219 -0.00570 -0.00275 Iteration 1 RMS(Cart)= 0.00042485 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000025 ClnCor: largest displacement from symmetrization is 3.33D-12 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05379 0.00004 -0.00001 0.00011 0.00010 2.05389 R2 2.04772 0.00000 -0.00002 0.00003 0.00001 2.04772 R3 2.93423 -0.00012 0.00016 -0.00060 -0.00043 2.93379 R4 2.85116 0.00004 0.00009 -0.00003 0.00006 2.85122 R5 2.04772 0.00000 -0.00002 0.00003 0.00001 2.04772 R6 2.05379 0.00004 -0.00001 0.00011 0.00010 2.05389 R7 2.85116 0.00004 0.00009 -0.00003 0.00006 2.85122 R8 2.03531 -0.00001 -0.00001 0.00000 -0.00001 2.03530 R9 2.48715 -0.00003 0.00004 -0.00011 -0.00008 2.48707 R10 2.03069 -0.00001 0.00000 -0.00003 -0.00003 2.03067 R11 2.02838 0.00001 0.00000 0.00002 0.00002 2.02840 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 2.02838 0.00001 0.00000 0.00002 0.00002 2.02840 R15 2.03069 -0.00001 0.00000 -0.00003 -0.00003 2.03067 A1 1.87973 -0.00002 0.00003 -0.00023 -0.00020 1.87953 A2 1.89825 0.00000 -0.00008 0.00019 0.00011 1.89836 A3 1.91301 0.00003 0.00018 0.00000 0.00018 1.91319 A4 1.90235 0.00000 -0.00013 0.00012 -0.00001 1.90234 A5 1.92545 0.00000 -0.00005 -0.00005 -0.00009 1.92536 A6 1.94372 -0.00001 0.00004 -0.00004 0.00000 1.94372 A7 1.90235 0.00000 -0.00013 0.00012 -0.00001 1.90234 A8 1.89825 0.00000 -0.00008 0.00019 0.00011 1.89836 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 1.92545 0.00000 -0.00005 -0.00005 -0.00009 1.92536 A12 1.91301 0.00003 0.00018 0.00000 0.00018 1.91319 A13 2.01662 -0.00003 -0.00002 -0.00009 -0.00011 2.01651 A14 2.17728 0.00004 0.00009 0.00004 0.00013 2.17741 A15 2.08914 -0.00001 -0.00006 0.00006 -0.00001 2.08913 A16 2.12597 -0.00001 -0.00001 -0.00003 -0.00004 2.12593 A17 2.12679 0.00002 0.00002 0.00004 0.00007 2.12686 A18 2.03042 -0.00001 -0.00001 -0.00001 -0.00002 2.03040 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 2.12679 0.00002 0.00002 0.00004 0.00007 2.12686 A23 2.12597 -0.00001 -0.00001 -0.00003 -0.00004 2.12593 A24 2.03042 -0.00001 -0.00001 -0.00001 -0.00002 2.03040 D1 -3.10520 0.00001 -0.00030 0.00006 -0.00025 -3.10545 D2 1.13308 0.00003 -0.00022 0.00016 -0.00007 1.13302 D3 -0.97692 0.00000 -0.00042 0.00006 -0.00036 -0.97728 D4 -1.06030 -0.00001 -0.00038 -0.00005 -0.00043 -1.06073 D5 -3.10520 0.00001 -0.00030 0.00006 -0.00025 -3.10545 D6 1.06798 -0.00002 -0.00050 -0.00004 -0.00055 1.06744 D7 1.06798 -0.00002 -0.00050 -0.00004 -0.00055 1.06744 D8 -0.97692 0.00000 -0.00042 0.00006 -0.00036 -0.97728 D9 -3.08692 -0.00003 -0.00062 -0.00004 -0.00066 -3.08758 D10 -0.98697 0.00000 -0.00033 -0.00010 -0.00044 -0.98740 D11 2.17323 -0.00001 -0.00072 -0.00040 -0.00112 2.17211 D12 -3.05397 0.00001 -0.00046 0.00022 -0.00024 -3.05421 D13 0.10623 -0.00001 -0.00084 -0.00008 -0.00093 0.10530 D14 1.11436 0.00001 -0.00029 0.00012 -0.00018 1.11419 D15 -2.00863 0.00000 -0.00067 -0.00019 -0.00086 -2.00949 D16 1.11436 0.00001 -0.00029 0.00012 -0.00018 1.11419 D17 -2.00863 0.00000 -0.00067 -0.00019 -0.00086 -2.00949 D18 -3.05397 0.00001 -0.00046 0.00022 -0.00024 -3.05421 D19 0.10623 -0.00001 -0.00084 -0.00008 -0.00093 0.10530 D20 -0.98697 0.00000 -0.00033 -0.00010 -0.00044 -0.98740 D21 2.17323 -0.00001 -0.00072 -0.00040 -0.00112 2.17211 D22 -0.01911 0.00004 0.00084 0.00038 0.00121 -0.01789 D23 3.12645 -0.00001 0.00027 -0.00034 -0.00007 3.12638 D24 -3.14138 0.00003 0.00044 0.00007 0.00050 -3.14087 D25 0.00418 -0.00002 -0.00013 -0.00065 -0.00078 0.00340 D26 3.12645 -0.00001 0.00027 -0.00034 -0.00007 3.12638 D27 -0.01911 0.00004 0.00084 0.00038 0.00121 -0.01789 D28 0.00418 -0.00002 -0.00013 -0.00065 -0.00078 0.00340 D29 -3.14138 0.00003 0.00044 0.00007 0.00050 -3.14087 Item Value Threshold Converged? Maximum Force 0.000120 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.001393 0.001800 YES RMS Displacement 0.000425 0.001200 YES Predicted change in Energy=-1.688905D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0868 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0836 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5527 -DE/DX = -0.0001 ! ! R4 R(1,12) 1.5088 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0836 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0868 -DE/DX = 0.0 ! ! R7 R(4,7) 1.5088 -DE/DX = 0.0 ! ! R8 R(7,8) 1.077 -DE/DX = 0.0 ! ! R9 R(7,9) 1.3161 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0746 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0734 -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) 1.0734 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0746 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.7007 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.7614 -DE/DX = 0.0 ! ! A3 A(2,1,12) 109.6073 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.9966 -DE/DX = 0.0 ! ! A5 A(3,1,12) 110.32 -DE/DX = 0.0 ! ! A6 A(4,1,12) 111.367 -DE/DX = 0.0 ! ! A7 A(1,4,5) 108.9966 -DE/DX = 0.0 ! ! A8 A(1,4,6) 108.7614 -DE/DX = 0.0 ! ! A9 A(1,4,7) 111.367 -DE/DX = 0.0 ! ! A10 A(5,4,6) 107.7007 -DE/DX = 0.0 ! ! A11 A(5,4,7) 110.32 -DE/DX = 0.0 ! ! A12 A(6,4,7) 109.6073 -DE/DX = 0.0 ! ! A13 A(4,7,8) 115.5438 -DE/DX = 0.0 ! ! A14 A(4,7,9) 124.7489 -DE/DX = 0.0 ! ! A15 A(8,7,9) 119.6988 -DE/DX = 0.0 ! ! A16 A(7,9,10) 121.809 -DE/DX = 0.0 ! ! A17 A(7,9,11) 121.8563 -DE/DX = 0.0 ! ! A18 A(10,9,11) 116.3343 -DE/DX = 0.0 ! ! A19 A(1,12,13) 115.5438 -DE/DX = 0.0 ! ! A20 A(1,12,14) 124.7489 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.6988 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.8563 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.809 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.3343 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -177.915 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 64.9209 -DE/DX = 0.0 ! ! D3 D(2,1,4,7) -55.9731 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) -60.7509 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) -177.915 -DE/DX = 0.0 ! ! D6 D(3,1,4,7) 61.1909 -DE/DX = 0.0 ! ! D7 D(12,1,4,5) 61.1909 -DE/DX = 0.0 ! ! D8 D(12,1,4,6) -55.9731 -DE/DX = 0.0 ! ! D9 D(12,1,4,7) -176.8672 -DE/DX = 0.0 ! ! D10 D(2,1,12,13) -56.549 -DE/DX = 0.0 ! ! D11 D(2,1,12,14) 124.5169 -DE/DX = 0.0 ! ! D12 D(3,1,12,13) -174.9795 -DE/DX = 0.0 ! ! D13 D(3,1,12,14) 6.0863 -DE/DX = 0.0 ! ! D14 D(4,1,12,13) 63.8484 -DE/DX = 0.0 ! ! D15 D(4,1,12,14) -115.0858 -DE/DX = 0.0 ! ! D16 D(1,4,7,8) 63.8484 -DE/DX = 0.0 ! ! D17 D(1,4,7,9) -115.0858 -DE/DX = 0.0 ! ! D18 D(5,4,7,8) -174.9795 -DE/DX = 0.0 ! ! D19 D(5,4,7,9) 6.0863 -DE/DX = 0.0 ! ! D20 D(6,4,7,8) -56.549 -DE/DX = 0.0 ! ! D21 D(6,4,7,9) 124.5169 -DE/DX = 0.0 ! ! D22 D(4,7,9,10) -1.0947 -DE/DX = 0.0 ! ! D23 D(4,7,9,11) 179.1325 -DE/DX = 0.0 ! ! D24 D(8,7,9,10) -179.9876 -DE/DX = 0.0 ! ! D25 D(8,7,9,11) 0.2396 -DE/DX = 0.0 ! ! D26 D(1,12,14,15) 179.1325 -DE/DX = 0.0 ! ! D27 D(1,12,14,16) -1.0947 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 0.2396 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) -179.9876 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.548343 0.549600 0.300436 2 1 0 -0.404233 1.187156 1.168729 3 1 0 -0.430703 1.165233 -0.583509 4 6 0 0.548343 -0.549600 0.300436 5 1 0 0.430703 -1.165233 -0.583509 6 1 0 0.404233 -1.187156 1.168729 7 6 0 1.930893 0.053276 0.338844 8 1 0 2.168294 0.614546 1.226892 9 6 0 2.820628 -0.048265 -0.625671 10 1 0 2.619622 -0.599473 -1.525963 11 1 0 3.787863 0.411702 -0.554896 12 6 0 -1.930893 -0.053276 0.338844 13 1 0 -2.168294 -0.614546 1.226892 14 6 0 -2.820628 0.048265 -0.625671 15 1 0 -3.787863 -0.411702 -0.554896 16 1 0 -2.619622 0.599473 -1.525963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086820 0.000000 3 H 1.083606 1.752574 0.000000 4 C 1.552727 2.162789 2.163456 0.000000 5 H 2.163456 3.049785 2.484570 1.083606 0.000000 6 H 2.162789 2.508182 3.049785 1.086820 1.752574 7 C 2.528720 2.725291 2.768451 1.508768 2.141511 8 H 2.871002 2.636126 3.214901 2.199500 3.076425 9 C 3.544726 3.891769 3.470664 2.504454 2.638397 10 H 3.833029 4.426863 3.647861 2.761960 2.449423 11 H 4.421911 4.598466 4.285432 3.485712 3.709187 12 C 1.508768 2.134964 2.141511 2.528720 2.768451 13 H 2.199500 2.522187 3.076425 2.871002 3.214901 14 C 2.504454 3.218059 2.638397 3.544726 3.470664 15 H 3.485712 4.120216 3.709187 4.421911 4.285432 16 H 2.761960 3.537610 2.449423 3.833029 3.647861 6 7 8 9 10 6 H 0.000000 7 C 2.134964 0.000000 8 H 2.522187 1.077039 0.000000 9 C 3.218059 1.316141 2.072884 0.000000 10 H 3.537610 2.092352 3.042327 1.074597 0.000000 11 H 4.120216 2.091788 2.416386 1.073370 1.824893 12 C 2.725291 3.863256 4.247111 4.848430 4.948033 13 H 2.636126 4.247111 4.507401 5.351823 5.522915 14 C 3.891769 4.848430 5.351823 5.642082 5.552154 15 H 4.598466 5.806820 6.301092 6.618856 6.483371 16 H 4.426863 4.948033 5.522915 5.552154 5.374678 11 12 13 14 15 11 H 0.000000 12 C 5.806820 0.000000 13 H 6.301092 1.077039 0.000000 14 C 6.618856 1.316141 2.072884 0.000000 15 H 7.620343 2.091788 2.416386 1.073370 0.000000 16 H 6.483371 2.092352 3.042327 1.074597 1.824893 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.431269 0.645560 -0.308571 2 1 0 -1.084709 0.629405 -1.176863 3 1 0 -1.058017 0.651056 0.575374 4 6 0 0.431269 -0.645560 -0.308571 5 1 0 1.058017 -0.651056 0.575374 6 1 0 1.084709 -0.629405 -1.176863 7 6 0 -0.431269 -1.882869 -0.346979 8 1 0 -1.028221 -2.005475 -1.235026 9 6 0 -0.506356 -2.775225 0.617537 10 1 0 0.073584 -2.686331 1.517829 11 1 0 -1.147241 -3.633352 0.546762 12 6 0 0.431269 1.882869 -0.346979 13 1 0 1.028221 2.005475 -1.235026 14 6 0 0.506356 2.775225 0.617537 15 1 0 1.147241 3.633352 0.546762 16 1 0 -0.073584 2.686331 1.517829 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4120095 1.4222006 1.3776492 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17262 -11.17239 -11.16819 -11.16798 -11.15762 Alpha occ. eigenvalues -- -11.15762 -1.09900 -1.05385 -0.97648 -0.86593 Alpha occ. eigenvalues -- -0.75994 -0.75535 -0.66086 -0.63386 -0.60297 Alpha occ. eigenvalues -- -0.59556 -0.54871 -0.51605 -0.50739 -0.48288 Alpha occ. eigenvalues -- -0.46336 -0.37324 -0.35177 Alpha virt. eigenvalues -- 0.18365 0.19672 0.27885 0.29809 0.30482 Alpha virt. eigenvalues -- 0.30704 0.33669 0.35885 0.36290 0.36855 Alpha virt. eigenvalues -- 0.38328 0.39350 0.43966 0.51375 0.52704 Alpha virt. eigenvalues -- 0.60490 0.60505 0.86231 0.89314 0.93985 Alpha virt. eigenvalues -- 0.94990 0.97513 0.99921 1.01458 1.01999 Alpha virt. eigenvalues -- 1.08628 1.10564 1.12084 1.12150 1.12691 Alpha virt. eigenvalues -- 1.16561 1.19380 1.28795 1.31665 1.34272 Alpha virt. eigenvalues -- 1.36630 1.38629 1.39104 1.41124 1.41344 Alpha virt. eigenvalues -- 1.45483 1.47144 1.62026 1.64206 1.73407 Alpha virt. eigenvalues -- 1.73434 1.79850 1.99835 2.14854 2.23388 Alpha virt. eigenvalues -- 2.53130 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.464790 0.385486 0.389217 0.233800 -0.042642 -0.050081 2 H 0.385486 0.512178 -0.022494 -0.050081 0.003072 -0.000959 3 H 0.389217 -0.022494 0.487981 -0.042642 -0.001118 0.003072 4 C 0.233800 -0.050081 -0.042642 5.464790 0.389217 0.385486 5 H -0.042642 0.003072 -0.001118 0.389217 0.487981 -0.022494 6 H -0.050081 -0.000959 0.003072 0.385486 -0.022494 0.512178 7 C -0.081837 0.000341 0.000416 0.272528 -0.047366 -0.048143 8 H -0.000070 0.001576 0.000190 -0.040283 0.002133 -0.000489 9 C 0.000816 0.000193 0.000845 -0.079812 0.001733 0.000972 10 H 0.000054 0.000004 0.000054 -0.001869 0.002199 0.000058 11 H -0.000068 0.000000 -0.000009 0.002632 0.000057 -0.000062 12 C 0.272528 -0.048143 -0.047366 -0.081837 0.000416 0.000341 13 H -0.040283 -0.000489 0.002133 -0.000070 0.000190 0.001576 14 C -0.079812 0.000972 0.001733 0.000816 0.000845 0.000193 15 H 0.002632 -0.000062 0.000057 -0.000068 -0.000009 0.000000 16 H -0.001869 0.000058 0.002199 0.000054 0.000054 0.000004 7 8 9 10 11 12 1 C -0.081837 -0.000070 0.000816 0.000054 -0.000068 0.272528 2 H 0.000341 0.001576 0.000193 0.000004 0.000000 -0.048143 3 H 0.000416 0.000190 0.000845 0.000054 -0.000009 -0.047366 4 C 0.272528 -0.040283 -0.079812 -0.001869 0.002632 -0.081837 5 H -0.047366 0.002133 0.001733 0.002199 0.000057 0.000416 6 H -0.048143 -0.000489 0.000972 0.000058 -0.000062 0.000341 7 C 5.269596 0.397897 0.545254 -0.054727 -0.051333 0.004569 8 H 0.397897 0.460041 -0.040744 0.002313 -0.002132 -0.000063 9 C 0.545254 -0.040744 5.194416 0.399771 0.396083 -0.000035 10 H -0.054727 0.002313 0.399771 0.468190 -0.021610 -0.000002 11 H -0.051333 -0.002132 0.396083 -0.021610 0.466471 0.000001 12 C 0.004569 -0.000063 -0.000035 -0.000002 0.000001 5.269596 13 H -0.000063 0.000002 0.000000 0.000000 0.000000 0.397897 14 C -0.000035 0.000000 0.000000 0.000000 0.000000 0.545254 15 H 0.000001 0.000000 0.000000 0.000000 0.000000 -0.051333 16 H -0.000002 0.000000 0.000000 0.000000 0.000000 -0.054727 13 14 15 16 1 C -0.040283 -0.079812 0.002632 -0.001869 2 H -0.000489 0.000972 -0.000062 0.000058 3 H 0.002133 0.001733 0.000057 0.002199 4 C -0.000070 0.000816 -0.000068 0.000054 5 H 0.000190 0.000845 -0.000009 0.000054 6 H 0.001576 0.000193 0.000000 0.000004 7 C -0.000063 -0.000035 0.000001 -0.000002 8 H 0.000002 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.397897 0.545254 -0.051333 -0.054727 13 H 0.460041 -0.040744 -0.002132 0.002313 14 C -0.040744 5.194416 0.396083 0.399771 15 H -0.002132 0.396083 0.466471 -0.021610 16 H 0.002313 0.399771 -0.021610 0.468190 Mulliken atomic charges: 1 1 C -0.452661 2 H 0.218351 3 H 0.225730 4 C -0.452661 5 H 0.225730 6 H 0.218351 7 C -0.207093 8 H 0.219629 9 C -0.419491 10 H 0.205564 11 H 0.209971 12 C -0.207093 13 H 0.219629 14 C -0.419491 15 H 0.209971 16 H 0.205564 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008580 4 C -0.008580 7 C 0.012536 9 C -0.003956 12 C 0.012536 14 C -0.003956 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 894.8789 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.2027 Tot= 0.2027 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0016 YY= -39.8988 ZZ= -37.1284 XY= 2.0149 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9920 YY= -0.8892 ZZ= 1.8812 XY= 2.0149 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.0850 XYY= 0.0000 XXY= 0.0000 XXZ= -2.3106 XZZ= 0.0000 YZZ= 0.0000 YYZ= 6.3872 XYZ= -3.7309 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -125.0192 YYYY= -989.5139 ZZZZ= -120.6590 XXXY= -82.6045 XXXZ= 0.0000 YYYX= -33.9682 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -181.9875 XXZZ= -39.1698 YYZZ= -179.7063 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -28.4558 N-N= 2.132974697869D+02 E-N=-9.647756507595D+02 KE= 2.312827645304D+02 Symmetry A KE= 1.169393145911D+02 Symmetry B KE= 1.143434499393D+02 1|1|UNPC-CHWS-LAP29|FOpt|RHF|3-21G|C6H10|MC608|17-Mar-2011|0||# opt hf /3-21g geom=connectivity||Anti1_Opt||0,1|C,-0.5483427204,0.5496001816, 0.300436259|H,-0.4042331522,1.1871562817,1.1687285442|H,-0.4307026223, 1.1652328164,-0.5835088775|C,0.5483427204,-0.5496001816,0.300436259|H, 0.4307026223,-1.1652328164,-0.5835088775|H,0.4042331522,-1.1871562817, 1.1687285442|C,1.9308933668,0.053275597,0.3388441162|H,2.1682941427,0. 6145461847,1.2268919658|C,2.8206279316,-0.048265309,-0.625671146|H,2.6 196223878,-0.5994732079,-1.5259634025|H,3.7878634747,0.411701673,-0.55 48959891|C,-1.9308933668,-0.053275597,0.3388441162|H,-2.1682941427,-0. 6145461847,1.2268919658|C,-2.8206279316,0.048265309,-0.625671146|H,-3. 7878634747,-0.411701673,-0.5548959891|H,-2.6196223878,0.5994732079,-1. 5259634025||Version=IA32W-G09RevB.01|State=1-A|HF=-231.6926022|RMSD=3. 370e-009|RMSF=4.706e-005|Dipole=0.,0.,0.0797591|Quadrupole=-0.0873519, -1.3112447,1.3985966,1.3678695,0.,0.|PG=C02 [X(C6H10)]||@ THE ATTENTION SPAN OF A COMPUTER IS AS LONG AS ITS EXTENSION CORD. Job cpu time: 0 days 0 hours 0 minutes 42.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 17 12:26:22 2011.