Entering Link 1 = C:\G03W\l1.exe PID= 3156. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevC.01 3-Apr-2004 13-Feb-2012 ****************************************** %chk=gauche2.chk %mem=6MW %nproc=1 Will use up to 1 processors via shared memory. Default route: MaxDisk=2000MB -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=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=20/3(1); 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------- gauche2 ------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C H 1 B1 H 1 B2 2 A1 C 1 B3 3 A2 2 D1 0 H 4 B4 1 A3 3 D2 0 C 4 B5 1 A4 3 D3 0 H 6 B6 4 A5 1 D4 0 H 6 B7 4 A6 1 D5 0 C 6 B8 4 A7 1 D6 0 H 9 B9 6 A8 4 D7 0 H 9 B10 6 A9 4 D8 0 C 9 B11 6 A10 4 D9 0 H 12 B12 9 A11 6 D10 0 C 12 B13 9 A12 6 D11 0 H 14 B14 12 A13 9 D12 0 H 14 B15 12 A14 9 D13 0 Variables: B1 1.07 B2 1.07 B3 1.3552 B4 1.07 B5 1.54 B6 1.07 B7 1.07 B8 1.54 B9 1.07 B10 1.07 B11 1.54 B12 1.07 B13 1.3552 B14 1.07 B15 1.07 A1 120. A2 120. A3 120. A4 120. A5 109.47122 A6 109.47122 A7 109.47122 A8 109.47125 A9 109.47119 A10 109.47122 A11 120. A12 120. A13 120. A14 120. D1 -180. D2 180. D3 0. D4 30. D5 -90. D6 150.00004 D7 59.99991 D8 180. D9 -60.00011 D10 -29.99996 D11 150.00004 D12 0. D13 180. 6 tetrahedral angles replaced. 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) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! R8 R(6,9) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.54 estimate D2E/DX2 ! ! R12 R(12,13) 1.07 estimate D2E/DX2 ! ! R13 R(12,14) 1.3552 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.0 estimate D2E/DX2 ! ! A5 A(1,4,6) 120.0 estimate D2E/DX2 ! ! A6 A(5,4,6) 120.0 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.4712 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.4712 estimate D2E/DX2 ! ! A9 A(4,6,9) 109.4712 estimate D2E/DX2 ! ! A10 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4713 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.4712 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.4712 estimate D2E/DX2 ! ! A15 A(6,9,12) 109.4712 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.4713 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.4711 estimate D2E/DX2 ! ! A19 A(9,12,13) 120.0 estimate D2E/DX2 ! ! A20 A(9,12,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A22 A(12,14,15) 120.0 estimate D2E/DX2 ! ! A23 A(12,14,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 0.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 180.0 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 180.0 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 0.0 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 30.0 estimate D2E/DX2 ! ! D6 D(1,4,6,8) -90.0 estimate D2E/DX2 ! ! D7 D(1,4,6,9) 150.0 estimate D2E/DX2 ! ! D8 D(5,4,6,7) -150.0 estimate D2E/DX2 ! ! D9 D(5,4,6,8) 90.0 estimate D2E/DX2 ! ! D10 D(5,4,6,9) -30.0 estimate D2E/DX2 ! ! D11 D(4,6,9,10) 59.9999 estimate D2E/DX2 ! ! D12 D(4,6,9,11) 180.0 estimate D2E/DX2 ! ! D13 D(4,6,9,12) -60.0001 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 179.9999 estimate D2E/DX2 ! ! D15 D(7,6,9,11) -60.0 estimate D2E/DX2 ! ! D16 D(7,6,9,12) 59.9999 estimate D2E/DX2 ! ! D17 D(8,6,9,10) -60.0001 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 60.0 estimate D2E/DX2 ! ! D19 D(8,6,9,12) 179.9999 estimate D2E/DX2 ! ! D20 D(6,9,12,13) -30.0 estimate D2E/DX2 ! ! D21 D(6,9,12,14) 150.0 estimate D2E/DX2 ! ! D22 D(10,9,12,13) -150.0 estimate D2E/DX2 ! ! D23 D(10,9,12,14) 30.0 estimate D2E/DX2 ! ! D24 D(11,9,12,13) 90.0 estimate D2E/DX2 ! ! D25 D(11,9,12,14) -90.0 estimate D2E/DX2 ! ! D26 D(9,12,14,15) 0.0 estimate D2E/DX2 ! ! D27 D(9,12,14,16) 180.0 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 180.0 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.070000 3 1 0 0.926647 0.000000 -0.535000 4 6 0 -1.173638 0.000000 -0.677600 5 1 0 -2.100285 0.000000 -0.142600 6 6 0 -1.173638 0.000000 -2.217600 7 1 0 -0.299986 -0.504403 -2.574267 8 1 0 -1.173638 1.008806 -2.574267 9 6 0 -2.431043 -0.725962 -2.730933 10 1 0 -3.304694 -0.221559 -2.374265 11 1 0 -2.431043 -0.725962 -3.800933 12 6 0 -2.431042 -2.177889 -2.217602 13 1 0 -1.504395 -2.682292 -2.039270 14 6 0 -3.604680 -2.816737 -1.991736 15 1 0 -4.531327 -2.312334 -2.170069 16 1 0 -3.604679 -3.825543 -1.635071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.853294 0.000000 4 C 1.355200 2.105120 2.105120 0.000000 5 H 2.105120 2.425200 3.052261 1.070000 0.000000 6 C 2.509019 3.490808 2.691159 1.540000 2.272510 7 H 2.640315 3.691218 2.432624 2.148263 3.067328 8 H 3.003658 3.959267 3.096368 2.148263 2.790944 9 C 3.727598 4.569911 4.077159 2.514809 2.708485 10 H 4.075196 4.778394 4.619116 2.732977 2.545588 11 H 4.569911 5.492083 4.739981 3.444314 3.744306 12 C 3.946001 4.632655 4.341478 2.948876 3.026257 13 H 3.690056 4.373266 3.920138 3.026257 3.338732 14 C 4.989462 5.504721 5.530733 3.946001 3.690056 15 H 5.530733 6.031406 6.148969 4.341478 3.920138 16 H 5.504721 5.911506 6.031406 4.632655 4.373266 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 C 1.540000 2.148263 2.148262 0.000000 10 H 2.148263 3.024610 2.468846 1.070000 0.000000 11 H 2.148263 2.468846 2.468845 1.070000 1.747303 12 C 2.514809 2.732977 3.444314 1.540000 2.148263 13 H 2.708485 2.545589 3.744305 2.272510 3.067328 14 C 3.727598 4.075197 4.569910 2.509019 2.640315 15 H 4.077159 4.619116 4.739981 2.691159 2.432625 16 H 4.569911 4.778395 5.492083 3.490808 3.691219 11 12 13 14 15 11 H 0.000000 12 C 2.148262 0.000000 13 H 2.790942 1.070000 0.000000 14 C 3.003657 1.355200 2.105120 0.000000 15 H 3.096367 2.105120 3.052261 1.070000 0.000000 16 H 3.959266 2.105120 2.425200 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 -0.475737 2.448950 -0.798178 2 1 0 -0.119070 2.953354 -1.671829 3 1 0 -1.410675 2.731749 -0.361353 4 6 0 0.256667 1.451926 -0.244920 5 1 0 1.191605 1.169128 -0.681746 6 6 0 -0.256667 0.725963 1.012484 7 1 0 -1.326667 0.725963 1.012483 8 1 0 0.099999 1.230365 1.886135 9 6 0 0.256667 -0.725963 1.012484 10 1 0 1.326667 -0.725963 1.012483 11 1 0 -0.099999 -1.230365 1.886135 12 6 0 -0.256667 -1.451926 -0.244920 13 1 0 -1.191605 -1.169128 -0.681746 14 6 0 0.475737 -2.448950 -0.798178 15 1 0 1.410675 -2.731749 -0.361353 16 1 0 0.119070 -2.953354 -1.671829 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9844361 1.9018207 1.6398814 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 216.5363429610 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 5.66D+00 NAtFMM= 60 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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) Virtual (A) (B) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (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 integrals in memory in canonical form, NReq= 4495620. SCF Done: E(RHF) = -231.681054120 A.U. after 11 cycles Convg = 0.6040D-08 -V/T = 2.0024 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) Virtual (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17625 -11.17600 -11.16600 -11.16588 -11.15815 Alpha occ. eigenvalues -- -11.15815 -1.09524 -1.03714 -0.97211 -0.85522 Alpha occ. eigenvalues -- -0.76610 -0.75823 -0.64035 -0.62613 -0.60640 Alpha occ. eigenvalues -- -0.60599 -0.54239 -0.53799 -0.49049 -0.48148 Alpha occ. eigenvalues -- -0.46732 -0.35503 -0.34777 Alpha virt. eigenvalues -- 0.16139 0.20597 0.29173 0.29176 0.29975 Alpha virt. eigenvalues -- 0.31464 0.32958 0.35009 0.37225 0.38046 Alpha virt. eigenvalues -- 0.38497 0.39566 0.45330 0.49123 0.50103 Alpha virt. eigenvalues -- 0.55690 0.58630 0.87272 0.89996 0.93992 Alpha virt. eigenvalues -- 0.97231 0.97811 1.00363 1.02303 1.02855 Alpha virt. eigenvalues -- 1.06443 1.09551 1.09985 1.10409 1.17591 Alpha virt. eigenvalues -- 1.18954 1.24727 1.27845 1.32006 1.35537 Alpha virt. eigenvalues -- 1.36298 1.37906 1.38979 1.41089 1.43756 Alpha virt. eigenvalues -- 1.44551 1.47844 1.60487 1.62225 1.67915 Alpha virt. eigenvalues -- 1.74994 1.75959 2.03348 2.09819 2.19913 Alpha virt. eigenvalues -- 2.54996 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.215629 0.394075 0.400176 0.539290 -0.038003 -0.084850 2 H 0.394075 0.464389 -0.019006 -0.050820 -0.001277 0.002624 3 H 0.400176 -0.019006 0.465351 -0.054481 0.001952 -0.001497 4 C 0.539290 -0.050820 -0.054481 5.293341 0.397593 0.271019 5 H -0.038003 -0.001277 0.001952 0.397593 0.438812 -0.032816 6 C -0.084850 0.002624 -0.001497 0.271019 -0.032816 5.448517 7 H -0.000016 0.000058 0.001653 -0.047461 0.001710 0.392358 8 H -0.001130 -0.000059 0.000268 -0.045940 0.001068 0.387871 9 C 0.002635 -0.000076 0.000017 -0.089622 -0.002712 0.248842 10 H 0.000017 0.000001 0.000002 -0.001593 0.001734 -0.042700 11 H -0.000063 0.000000 0.000001 0.004053 0.000056 -0.043007 12 C -0.000078 -0.000002 -0.000001 -0.001670 0.001431 -0.089622 13 H 0.000237 0.000003 0.000011 0.001431 0.000145 -0.002712 14 C -0.000010 0.000000 0.000000 -0.000078 0.000237 0.002635 15 H 0.000000 0.000000 0.000000 -0.000001 0.000011 0.000017 16 H 0.000000 0.000000 0.000000 -0.000002 0.000003 -0.000076 7 8 9 10 11 12 1 C -0.000016 -0.001130 0.002635 0.000017 -0.000063 -0.000078 2 H 0.000058 -0.000059 -0.000076 0.000001 0.000000 -0.000002 3 H 0.001653 0.000268 0.000017 0.000002 0.000001 -0.000001 4 C -0.047461 -0.045940 -0.089622 -0.001593 0.004053 -0.001670 5 H 0.001710 0.001068 -0.002712 0.001734 0.000056 0.001431 6 C 0.392358 0.387871 0.248842 -0.042700 -0.043007 -0.089622 7 H 0.491849 -0.021926 -0.042700 0.003142 -0.001566 -0.001593 8 H -0.021926 0.490635 -0.043007 -0.001566 -0.001397 0.004053 9 C -0.042700 -0.043007 5.448517 0.392358 0.387871 0.271019 10 H 0.003142 -0.001566 0.392358 0.491849 -0.021926 -0.047461 11 H -0.001566 -0.001397 0.387871 -0.021926 0.490635 -0.045940 12 C -0.001593 0.004053 0.271019 -0.047461 -0.045940 5.293341 13 H 0.001734 0.000056 -0.032816 0.001710 0.001068 0.397593 14 C 0.000017 -0.000063 -0.084850 -0.000016 -0.001130 0.539290 15 H 0.000002 0.000001 -0.001497 0.001653 0.000268 -0.054481 16 H 0.000001 0.000000 0.002624 0.000058 -0.000059 -0.050820 13 14 15 16 1 C 0.000237 -0.000010 0.000000 0.000000 2 H 0.000003 0.000000 0.000000 0.000000 3 H 0.000011 0.000000 0.000000 0.000000 4 C 0.001431 -0.000078 -0.000001 -0.000002 5 H 0.000145 0.000237 0.000011 0.000003 6 C -0.002712 0.002635 0.000017 -0.000076 7 H 0.001734 0.000017 0.000002 0.000001 8 H 0.000056 -0.000063 0.000001 0.000000 9 C -0.032816 -0.084850 -0.001497 0.002624 10 H 0.001710 -0.000016 0.001653 0.000058 11 H 0.001068 -0.001130 0.000268 -0.000059 12 C 0.397593 0.539290 -0.054481 -0.050820 13 H 0.438812 -0.038003 0.001952 -0.001277 14 C -0.038003 5.215629 0.400176 0.394075 15 H 0.001952 0.400176 0.465351 -0.019006 16 H -0.001277 0.394075 -0.019006 0.464389 Mulliken atomic charges: 1 1 C -0.427910 2 H 0.210089 3 H 0.205554 4 C -0.215060 5 H 0.230057 6 C -0.456601 7 H 0.222738 8 H 0.231134 9 C -0.456601 10 H 0.222738 11 H 0.231134 12 C -0.215060 13 H 0.230057 14 C -0.427910 15 H 0.205554 16 H 0.210089 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.012267 2 H 0.000000 3 H 0.000000 4 C 0.014996 5 H 0.000000 6 C -0.002729 7 H 0.000000 8 H 0.000000 9 C -0.002729 10 H 0.000000 11 H 0.000000 12 C 0.014996 13 H 0.000000 14 C -0.012267 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 780.0070 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.3808 Tot= 0.3808 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.3181 YY= -41.0930 ZZ= -38.5568 XY= -1.5092 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6712 YY= -2.1037 ZZ= 0.4325 XY= -1.5092 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.7299 XYY= 0.0000 XXY= 0.0000 XXZ= 0.5643 XZZ= 0.0000 YZZ= 0.0000 YYZ= -7.2700 XYZ= -2.2580 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -97.8137 YYYY= -792.8773 ZZZZ= -212.3061 XXXY= 41.8098 XXXZ= 0.0000 YYYX= 25.6581 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -138.4066 XXZZ= -55.3012 YYZZ= -148.2375 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 21.4322 N-N= 2.165363429610D+02 E-N=-9.711865132541D+02 KE= 2.311233406511D+02 Symmetry A KE= 1.166614051292D+02 Symmetry B KE= 1.144619355219D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.050594034 -0.000488368 -0.019993133 2 1 0.005335709 0.000594421 0.002069489 3 1 0.004366122 -0.000743471 0.003071344 4 6 0.058990417 0.001612810 0.007634660 5 1 -0.004217321 0.000628985 -0.002542711 6 6 -0.021771455 -0.003219782 0.022113851 7 1 0.008899003 -0.001921932 -0.003078961 8 1 0.001716460 0.010546510 -0.004318298 9 6 0.021771459 -0.019775891 0.010406890 10 1 -0.008899004 0.003543514 0.000785701 11 1 -0.001716462 0.000555843 -0.011382777 12 6 -0.058990416 -0.007735638 0.001024313 13 1 0.004217321 0.002187632 -0.001440580 14 6 0.050594031 0.019012511 -0.006203920 15 1 -0.004366121 -0.002647870 0.001724730 16 1 -0.005335709 -0.002149275 0.000129402 ------------------------------------------------------------------- Cartesian Forces: Max 0.058990417 RMS 0.018011402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.042839837 RMS 0.009034563 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. 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 0.539301000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.46810670D-02. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04702757 RMS(Int)= 0.00152981 Iteration 2 RMS(Cart)= 0.00178657 RMS(Int)= 0.00012583 Iteration 3 RMS(Cart)= 0.00000178 RMS(Int)= 0.00012582 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012582 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00207 0.00000 0.00535 0.00535 2.02735 R2 2.02201 0.00225 0.00000 0.00580 0.00580 2.02781 R3 2.56096 -0.04284 0.00000 -0.07733 -0.07733 2.48363 R4 2.02201 0.00238 0.00000 0.00615 0.00615 2.02816 R5 2.91018 -0.00976 0.00000 -0.03255 -0.03255 2.87763 R6 2.02201 0.00920 0.00000 0.02377 0.02377 2.04578 R7 2.02201 0.01138 0.00000 0.02941 0.02941 2.05142 R8 2.91018 0.00718 0.00000 0.02395 0.02395 2.93413 R9 2.02201 0.00920 0.00000 0.02377 0.02377 2.04578 R10 2.02201 0.01138 0.00000 0.02941 0.02941 2.05142 R11 2.91018 -0.00976 0.00000 -0.03255 -0.03255 2.87763 R12 2.02201 0.00238 0.00000 0.00615 0.00615 2.02816 R13 2.56096 -0.04284 0.00000 -0.07733 -0.07733 2.48363 R14 2.02201 0.00225 0.00000 0.00580 0.00580 2.02781 R15 2.02201 0.00207 0.00000 0.00535 0.00535 2.02735 A1 2.09440 -0.00686 0.00000 -0.03927 -0.03928 2.05512 A2 2.09440 0.00393 0.00000 0.02249 0.02249 2.11688 A3 2.09440 0.00293 0.00000 0.01678 0.01678 2.11118 A4 2.09440 -0.00324 0.00000 -0.00741 -0.00742 2.08698 A5 2.09440 0.01519 0.00000 0.06472 0.06472 2.15911 A6 2.09440 -0.01195 0.00000 -0.05731 -0.05731 2.03708 A7 1.91063 -0.00328 0.00000 -0.01475 -0.01504 1.89559 A8 1.91063 -0.00281 0.00000 -0.00873 -0.00918 1.90145 A9 1.91063 0.00927 0.00000 0.04613 0.04591 1.95654 A10 1.91063 -0.00014 0.00000 -0.02260 -0.02279 1.88784 A11 1.91063 -0.00151 0.00000 -0.00110 -0.00107 1.90956 A12 1.91063 -0.00153 0.00000 0.00105 0.00091 1.91155 A13 1.91063 -0.00151 0.00000 -0.00110 -0.00107 1.90956 A14 1.91063 -0.00153 0.00000 0.00105 0.00091 1.91155 A15 1.91063 0.00927 0.00000 0.04613 0.04591 1.95654 A16 1.91063 -0.00014 0.00000 -0.02260 -0.02279 1.88784 A17 1.91063 -0.00328 0.00000 -0.01475 -0.01504 1.89559 A18 1.91063 -0.00281 0.00000 -0.00873 -0.00918 1.90145 A19 2.09440 -0.01195 0.00000 -0.05731 -0.05731 2.03708 A20 2.09440 0.01519 0.00000 0.06472 0.06472 2.15911 A21 2.09440 -0.00324 0.00000 -0.00741 -0.00742 2.08698 A22 2.09440 0.00293 0.00000 0.01678 0.01678 2.11118 A23 2.09440 0.00393 0.00000 0.02249 0.02249 2.11688 A24 2.09440 -0.00686 0.00000 -0.03927 -0.03928 2.05512 D1 0.00000 -0.00045 0.00000 -0.00983 -0.00978 -0.00978 D2 3.14159 -0.00059 0.00000 -0.01526 -0.01530 3.12629 D3 3.14159 -0.00058 0.00000 -0.01297 -0.01293 3.12866 D4 0.00000 -0.00072 0.00000 -0.01840 -0.01845 -0.01845 D5 0.52360 -0.00247 0.00000 -0.05457 -0.05444 0.46916 D6 -1.57080 0.00143 0.00000 -0.01251 -0.01265 -1.58345 D7 2.61799 -0.00065 0.00000 -0.03671 -0.03679 2.58121 D8 -2.61799 -0.00261 0.00000 -0.06000 -0.05981 -2.67781 D9 1.57080 0.00129 0.00000 -0.01795 -0.01803 1.55277 D10 -0.52360 -0.00080 0.00000 -0.04214 -0.04216 -0.56576 D11 1.04720 0.00109 0.00000 0.01425 0.01436 1.06155 D12 3.14159 -0.00094 0.00000 -0.01345 -0.01354 3.12806 D13 -1.04720 0.00036 0.00000 0.00474 0.00479 -1.04241 D14 3.14159 0.00182 0.00000 0.02376 0.02393 -3.11767 D15 -1.04720 -0.00021 0.00000 -0.00394 -0.00396 -1.05116 D16 1.04720 0.00109 0.00000 0.01425 0.01436 1.06155 D17 -1.04720 -0.00021 0.00000 -0.00394 -0.00396 -1.05116 D18 1.04720 -0.00223 0.00000 -0.03165 -0.03186 1.01534 D19 3.14159 -0.00094 0.00000 -0.01345 -0.01354 3.12806 D20 -0.52360 -0.00080 0.00000 -0.04214 -0.04216 -0.56576 D21 2.61799 -0.00065 0.00000 -0.03671 -0.03679 2.58121 D22 -2.61799 -0.00261 0.00000 -0.06000 -0.05981 -2.67781 D23 0.52360 -0.00247 0.00000 -0.05457 -0.05444 0.46916 D24 1.57080 0.00129 0.00000 -0.01795 -0.01803 1.55277 D25 -1.57080 0.00143 0.00000 -0.01251 -0.01265 -1.58345 D26 0.00000 -0.00072 0.00000 -0.01840 -0.01845 -0.01845 D27 -3.14159 -0.00059 0.00000 -0.01526 -0.01530 3.12629 D28 3.14159 -0.00058 0.00000 -0.01297 -0.01293 3.12866 D29 0.00000 -0.00045 0.00000 -0.00983 -0.00978 -0.00978 Item Value Threshold Converged? Maximum Force 0.042840 0.000450 NO RMS Force 0.009035 0.000300 NO Maximum Displacement 0.142625 0.001800 NO RMS Displacement 0.047182 0.001200 NO Predicted change in Energy=-7.838549D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000894 0.014480 0.014127 2 1 0 -0.007824 0.052645 1.086256 3 1 0 0.951246 -0.040164 -0.477732 4 6 0 -1.118866 0.030386 -0.676678 5 1 0 -2.059368 0.073396 -0.161426 6 6 0 -1.172660 -0.002071 -2.198158 7 1 0 -0.283667 -0.499344 -2.564744 8 1 0 -1.169340 1.016809 -2.572757 9 6 0 -2.432020 -0.743602 -2.722500 10 1 0 -3.321014 -0.232224 -2.375861 11 1 0 -2.435341 -0.730052 -3.807976 12 6 0 -2.485814 -2.188886 -2.245943 13 1 0 -1.545312 -2.689007 -2.114744 14 6 0 -3.603786 -2.834883 -2.000679 15 1 0 -4.555925 -2.352939 -2.113113 16 1 0 -3.596856 -3.858417 -1.679286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072830 0.000000 3 H 1.073071 1.836977 0.000000 4 C 1.314278 2.083950 2.080845 0.000000 5 H 2.066786 2.401244 3.029313 1.073256 0.000000 6 C 2.503501 3.485285 2.733549 1.522776 2.222660 7 H 2.644722 3.702780 2.468091 2.131423 3.042545 8 H 3.010299 3.958169 3.162784 2.137918 2.738009 9 C 3.738207 4.584469 4.120715 2.551239 2.713937 10 H 4.098305 4.800482 4.678887 2.793858 2.566880 11 H 4.592312 5.518963 4.799524 3.480861 3.752893 12 C 4.017160 4.718946 4.422325 3.042419 3.105638 13 H 3.771759 4.486304 3.991113 3.105638 3.422072 14 C 5.015890 5.549588 5.556810 4.017160 3.771759 15 H 5.556810 6.058714 6.192926 4.422325 3.991113 16 H 5.549588 5.985464 6.058714 4.718946 4.486304 6 7 8 9 10 6 C 0.000000 7 H 1.082578 0.000000 8 H 1.085565 1.755905 0.000000 9 C 1.552672 2.167942 2.171597 0.000000 10 H 2.167942 3.054915 2.495707 1.082578 0.000000 11 H 2.171597 2.495707 2.485970 1.085565 1.755905 12 C 2.551239 2.793858 3.480861 1.522776 2.131423 13 H 2.713937 2.566880 3.752893 2.222660 3.042545 14 C 3.738207 4.098305 4.592312 2.503501 2.644722 15 H 4.120715 4.678887 4.799524 2.733549 2.468091 16 H 4.584469 4.800482 5.518963 3.485285 3.702780 11 12 13 14 15 11 H 0.000000 12 C 2.137918 0.000000 13 H 2.738009 1.073256 0.000000 14 C 3.010299 1.314278 2.066786 0.000000 15 H 3.162784 2.080845 3.029313 1.073071 0.000000 16 H 3.958169 2.083950 2.401244 1.072830 1.836977 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 0.085625 2.506483 -0.800602 2 1 0 0.572449 2.937473 -1.653957 3 1 0 -0.796772 2.992196 -0.430550 4 6 0 0.549412 1.418529 -0.227379 5 1 0 1.426974 0.944134 -0.623248 6 6 0 -0.085625 0.771600 0.996164 7 1 0 -1.140053 1.016566 1.008380 8 1 0 0.368722 1.187037 1.890274 9 6 0 0.085625 -0.771600 0.996164 10 1 0 1.140053 -1.016566 1.008380 11 1 0 -0.368722 -1.187037 1.890274 12 6 0 -0.549412 -1.418529 -0.227379 13 1 0 -1.426974 -0.944134 -0.623248 14 6 0 -0.085625 -2.506483 -0.800602 15 1 0 0.796772 -2.992196 -0.430550 16 1 0 -0.572449 -2.937473 -1.653957 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1314524 1.8576365 1.6099478 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 216.6049696686 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 5.66D+00 NAtFMM= 60 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: Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) Virtual (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4495620. SCF Done: E(RHF) = -231.689005754 A.U. after 12 cycles Convg = 0.5965D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001513254 -0.000855156 0.000533243 2 1 0.002286234 0.000159028 0.000134620 3 1 0.002474100 -0.000177286 0.002044654 4 6 0.000053679 -0.000673894 -0.005564420 5 1 -0.002553302 0.001227978 -0.000572190 6 6 -0.005386104 -0.003001654 0.005578165 7 1 0.001341446 0.000935252 -0.002501969 8 1 -0.000861501 -0.000298948 -0.001550461 9 6 0.005386105 -0.004258600 0.004689368 10 1 -0.001341446 0.002047131 -0.001715750 11 1 0.000861500 0.001561439 -0.000234967 12 6 -0.000053680 0.005470819 -0.001219445 13 1 0.002553301 0.000130142 -0.001348479 14 6 0.001513255 -0.000217696 0.000983996 15 1 -0.002474099 -0.001868624 0.000848696 16 1 -0.002286234 -0.000179930 -0.000105060 ------------------------------------------------------------------- Cartesian Forces: Max 0.005578165 RMS 0.002415135 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005296331 RMS 0.001755607 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 1.01D+00 RLast= 2.60D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00235 0.00237 0.00237 0.01246 0.01246 Eigenvalues --- 0.02681 0.02681 0.02681 0.02683 0.04030 Eigenvalues --- 0.04039 0.05247 0.05304 0.09133 0.09262 Eigenvalues --- 0.12694 0.12696 0.14589 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16026 0.20872 0.21989 Eigenvalues --- 0.22000 0.22567 0.27908 0.28519 0.29133 Eigenvalues --- 0.36682 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37508 Eigenvalues --- 0.53930 0.615651000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.20129873D-03. Quartic linear search produced a step of 0.06498. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.829 Iteration 1 RMS(Cart)= 0.09510507 RMS(Int)= 0.00371901 Iteration 2 RMS(Cart)= 0.00513014 RMS(Int)= 0.00003120 Iteration 3 RMS(Cart)= 0.00001092 RMS(Int)= 0.00002983 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002983 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02735 0.00013 0.00035 0.00036 0.00071 2.02807 R2 2.02781 0.00127 0.00038 0.00303 0.00341 2.03122 R3 2.48363 0.00420 -0.00503 0.00564 0.00062 2.48424 R4 2.02816 0.00201 0.00040 0.00477 0.00517 2.03333 R5 2.87763 -0.00340 -0.00212 -0.01073 -0.01285 2.86478 R6 2.04578 0.00152 0.00154 0.00386 0.00541 2.05118 R7 2.05142 0.00025 0.00191 0.00098 0.00289 2.05431 R8 2.93413 -0.00530 0.00156 -0.01579 -0.01424 2.91989 R9 2.04578 0.00152 0.00154 0.00386 0.00541 2.05118 R10 2.05142 0.00025 0.00191 0.00098 0.00289 2.05431 R11 2.87763 -0.00340 -0.00212 -0.01073 -0.01285 2.86478 R12 2.02816 0.00201 0.00040 0.00477 0.00517 2.03333 R13 2.48363 0.00420 -0.00503 0.00564 0.00062 2.48424 R14 2.02781 0.00127 0.00038 0.00303 0.00341 2.03122 R15 2.02735 0.00013 0.00035 0.00036 0.00071 2.02807 A1 2.05512 -0.00353 -0.00255 -0.01936 -0.02191 2.03321 A2 2.11688 0.00109 0.00146 0.00605 0.00751 2.12439 A3 2.11118 0.00245 0.00109 0.01332 0.01441 2.12558 A4 2.08698 0.00024 -0.00048 0.00333 0.00283 2.08981 A5 2.15911 0.00302 0.00421 0.01256 0.01675 2.17586 A6 2.03708 -0.00326 -0.00372 -0.01592 -0.01966 2.01742 A7 1.89559 0.00164 -0.00098 0.01730 0.01628 1.91187 A8 1.90145 0.00119 -0.00060 0.00604 0.00541 1.90686 A9 1.95654 -0.00135 0.00298 -0.00288 0.00007 1.95661 A10 1.88784 -0.00075 -0.00148 -0.00918 -0.01076 1.87709 A11 1.90956 -0.00002 -0.00007 0.00021 0.00006 1.90963 A12 1.91155 -0.00069 0.00006 -0.01154 -0.01150 1.90005 A13 1.90956 -0.00002 -0.00007 0.00021 0.00006 1.90963 A14 1.91155 -0.00069 0.00006 -0.01154 -0.01150 1.90005 A15 1.95654 -0.00135 0.00298 -0.00288 0.00007 1.95661 A16 1.88784 -0.00075 -0.00148 -0.00918 -0.01076 1.87709 A17 1.89559 0.00164 -0.00098 0.01730 0.01628 1.91187 A18 1.90145 0.00119 -0.00060 0.00604 0.00541 1.90686 A19 2.03708 -0.00326 -0.00372 -0.01592 -0.01966 2.01742 A20 2.15911 0.00302 0.00421 0.01256 0.01675 2.17586 A21 2.08698 0.00024 -0.00048 0.00333 0.00283 2.08981 A22 2.11118 0.00245 0.00109 0.01332 0.01441 2.12558 A23 2.11688 0.00109 0.00146 0.00605 0.00751 2.12439 A24 2.05512 -0.00353 -0.00255 -0.01936 -0.02191 2.03321 D1 -0.00978 -0.00013 -0.00064 -0.00144 -0.00205 -0.01183 D2 3.12629 -0.00029 -0.00099 -0.01039 -0.01142 3.11488 D3 3.12866 -0.00005 -0.00084 0.00087 0.00006 3.12873 D4 -0.01845 -0.00022 -0.00120 -0.00808 -0.00931 -0.02776 D5 0.46916 -0.00045 -0.00354 -0.11868 -0.12224 0.34692 D6 -1.58345 -0.00115 -0.00082 -0.12082 -0.12169 -1.70514 D7 2.58121 -0.00023 -0.00239 -0.10856 -0.11094 2.47026 D8 -2.67781 -0.00060 -0.00389 -0.12734 -0.13120 -2.80901 D9 1.55277 -0.00130 -0.00117 -0.12948 -0.13065 1.42212 D10 -0.56576 -0.00037 -0.00274 -0.11721 -0.11990 -0.68566 D11 1.06155 0.00048 0.00093 0.00310 0.00402 1.06558 D12 3.12806 -0.00085 -0.00088 -0.01478 -0.01564 3.11241 D13 -1.04241 -0.00070 0.00031 -0.01696 -0.01664 -1.05905 D14 -3.11767 0.00166 0.00155 0.02316 0.02468 -3.09298 D15 -1.05116 0.00033 -0.00026 0.00528 0.00502 -1.04614 D16 1.06155 0.00048 0.00093 0.00310 0.00402 1.06558 D17 -1.05116 0.00033 -0.00026 0.00528 0.00502 -1.04614 D18 1.01534 -0.00099 -0.00207 -0.01259 -0.01464 1.00069 D19 3.12806 -0.00085 -0.00088 -0.01478 -0.01564 3.11241 D20 -0.56576 -0.00037 -0.00274 -0.11721 -0.11990 -0.68566 D21 2.58121 -0.00023 -0.00239 -0.10856 -0.11094 2.47026 D22 -2.67781 -0.00060 -0.00389 -0.12734 -0.13120 -2.80901 D23 0.46916 -0.00045 -0.00354 -0.11868 -0.12224 0.34692 D24 1.55277 -0.00130 -0.00117 -0.12948 -0.13065 1.42212 D25 -1.58345 -0.00115 -0.00082 -0.12082 -0.12169 -1.70514 D26 -0.01845 -0.00022 -0.00120 -0.00808 -0.00931 -0.02776 D27 3.12629 -0.00029 -0.00099 -0.01039 -0.01142 3.11488 D28 3.12866 -0.00005 -0.00084 0.00087 0.00006 3.12873 D29 -0.00978 -0.00013 -0.00064 -0.00144 -0.00205 -0.01183 Item Value Threshold Converged? Maximum Force 0.005296 0.000450 NO RMS Force 0.001756 0.000300 NO Maximum Displacement 0.370712 0.001800 NO RMS Displacement 0.096348 0.001200 NO Predicted change in Energy=-1.350439D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.057648 -0.061125 0.027782 2 1 0 -0.084087 0.000588 1.098887 3 1 0 0.905557 -0.227578 -0.419303 4 6 0 -1.146715 0.059481 -0.698558 5 1 0 -2.095879 0.213655 -0.215774 6 6 0 -1.181974 0.016569 -2.213517 7 1 0 -0.282317 -0.464495 -2.584152 8 1 0 -1.193851 1.032290 -2.600750 9 6 0 -2.422706 -0.735334 -2.745194 10 1 0 -3.322364 -0.225542 -2.415187 11 1 0 -2.410830 -0.708820 -3.831902 12 6 0 -2.457965 -2.177956 -2.280667 13 1 0 -1.508801 -2.684520 -2.265097 14 6 0 -3.547032 -2.822555 -1.924846 15 1 0 -4.510237 -2.345555 -1.916940 16 1 0 -3.520593 -3.852974 -1.625997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073207 0.000000 3 H 1.074874 1.826569 0.000000 4 C 1.314604 2.088889 2.090982 0.000000 5 H 2.071040 2.412683 3.040514 1.075993 0.000000 6 C 2.508699 3.489647 2.763440 1.515977 2.205684 7 H 2.652430 3.717576 2.480674 2.139439 3.059103 8 H 3.065239 3.997911 3.279251 2.137034 2.678045 9 C 3.706407 4.559350 4.092055 2.539409 2.721279 10 H 4.080870 4.783961 4.675347 2.785946 2.556281 11 H 4.566633 5.498152 4.782870 3.464984 3.745201 12 C 3.946065 4.669340 4.310676 3.037856 3.180360 13 H 3.774300 4.533873 3.908023 3.180360 3.597749 14 C 4.859429 5.394913 5.368996 3.946065 3.774300 15 H 5.368996 5.847256 6.004962 4.310676 3.908023 16 H 5.394913 5.838194 5.847256 4.669340 4.533873 6 7 8 9 10 6 C 0.000000 7 H 1.085439 0.000000 8 H 1.087097 1.752579 0.000000 9 C 1.545138 2.163459 2.157648 0.000000 10 H 2.163459 3.054101 2.479343 1.085439 0.000000 11 H 2.157648 2.479343 2.455247 1.087097 1.752579 12 C 2.539409 2.785946 3.464984 1.515977 2.139439 13 H 2.721279 2.556281 3.745201 2.205684 3.059103 14 C 3.706407 4.080870 4.566633 2.508699 2.652430 15 H 4.092055 4.675347 4.782870 2.763440 2.480674 16 H 4.559350 4.783961 5.498152 3.489647 3.717576 11 12 13 14 15 11 H 0.000000 12 C 2.137034 0.000000 13 H 2.678045 1.075993 0.000000 14 C 3.065239 1.314604 2.071040 0.000000 15 H 3.279251 2.090982 3.040514 1.074874 0.000000 16 H 3.997911 2.088889 2.412683 1.073207 1.826569 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 0.076854 2.428499 -0.856090 2 1 0 0.589363 2.858982 -1.695012 3 1 0 -0.862776 2.875849 -0.587149 4 6 0 0.572343 1.406970 -0.193404 5 1 0 1.510354 0.977129 -0.498583 6 6 0 -0.076854 0.768737 1.018779 7 1 0 -1.131089 1.025925 1.043658 8 1 0 0.379233 1.167579 1.921380 9 6 0 0.076854 -0.768737 1.018779 10 1 0 1.131089 -1.025925 1.043658 11 1 0 -0.379233 -1.167579 1.921380 12 6 0 -0.572343 -1.406970 -0.193404 13 1 0 -1.510354 -0.977129 -0.498583 14 6 0 -0.076854 -2.428499 -0.856090 15 1 0 0.862776 -2.875849 -0.587149 16 1 0 -0.589363 -2.858982 -1.695012 --------------------------------------------------------------------- Rotational constants (GHZ): 6.6810189 1.9364114 1.6549104 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 217.2070817147 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 5.66D+00 NAtFMM= 60 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: Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) Virtual (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4495620. SCF Done: E(RHF) = -231.690480969 A.U. after 12 cycles Convg = 0.3007D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001019941 -0.000917597 0.000787239 2 1 0.000329719 -0.000302330 0.000065878 3 1 0.000159001 0.000091342 0.000419522 4 6 -0.001306120 0.000545134 -0.003114153 5 1 -0.000222580 0.000961820 -0.000079419 6 6 0.000179143 -0.000943864 0.002335093 7 1 0.000185514 0.001036669 -0.000286845 8 1 -0.000416052 -0.000281942 0.000006491 9 6 -0.000179142 -0.001886928 0.001668245 10 1 -0.000185514 -0.000075115 -0.001072996 11 1 0.000416052 0.000087861 0.000267981 12 6 0.001306119 0.002754343 -0.001552004 13 1 0.000222579 -0.000245729 -0.000933286 14 6 -0.001019940 -0.000436352 0.001127531 15 1 -0.000159001 -0.000425976 0.000053722 16 1 -0.000329719 0.000038666 0.000306999 ------------------------------------------------------------------- Cartesian Forces: Max 0.003114153 RMS 0.000987795 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002056525 RMS 0.000588588 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 Trust test= 1.09D+00 RLast= 4.34D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00155 0.00237 0.00237 0.01260 0.01283 Eigenvalues --- 0.02681 0.02681 0.02682 0.02734 0.04005 Eigenvalues --- 0.04010 0.05324 0.05327 0.09115 0.09634 Eigenvalues --- 0.12710 0.12713 0.15598 0.15999 0.16000 Eigenvalues --- 0.16000 0.16004 0.16079 0.20941 0.21965 Eigenvalues --- 0.22000 0.22507 0.27276 0.28519 0.30715 Eigenvalues --- 0.37143 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37341 0.37665 Eigenvalues --- 0.53930 0.610191000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-9.31313143D-04. Quartic linear search produced a step of 0.88311. Iteration 1 RMS(Cart)= 0.15750935 RMS(Int)= 0.01960390 Iteration 2 RMS(Cart)= 0.03878708 RMS(Int)= 0.00047386 Iteration 3 RMS(Cart)= 0.00067027 RMS(Int)= 0.00002812 Iteration 4 RMS(Cart)= 0.00000024 RMS(Int)= 0.00002812 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02807 0.00004 0.00063 -0.00002 0.00061 2.02868 R2 2.03122 -0.00005 0.00301 -0.00224 0.00077 2.03199 R3 2.48424 0.00206 0.00054 0.00185 0.00239 2.48663 R4 2.03333 0.00030 0.00457 -0.00186 0.00270 2.03604 R5 2.86478 -0.00191 -0.01135 -0.00420 -0.01555 2.84923 R6 2.05118 -0.00021 0.00477 -0.00338 0.00139 2.05258 R7 2.05431 -0.00026 0.00256 -0.00159 0.00096 2.05528 R8 2.91989 0.00008 -0.01257 0.01155 -0.00102 2.91886 R9 2.05118 -0.00021 0.00477 -0.00338 0.00139 2.05258 R10 2.05431 -0.00026 0.00256 -0.00159 0.00096 2.05528 R11 2.86478 -0.00191 -0.01135 -0.00420 -0.01555 2.84923 R12 2.03333 0.00030 0.00457 -0.00186 0.00270 2.03604 R13 2.48424 0.00206 0.00054 0.00185 0.00239 2.48663 R14 2.03122 -0.00005 0.00301 -0.00224 0.00077 2.03199 R15 2.02807 0.00004 0.00063 -0.00002 0.00061 2.02868 A1 2.03321 -0.00055 -0.01935 0.00734 -0.01202 2.02118 A2 2.12439 0.00020 0.00663 -0.00194 0.00468 2.12908 A3 2.12558 0.00035 0.01272 -0.00541 0.00731 2.13289 A4 2.08981 -0.00002 0.00250 -0.00185 0.00060 2.09042 A5 2.17586 0.00046 0.01479 -0.00459 0.01015 2.18601 A6 2.01742 -0.00044 -0.01736 0.00674 -0.01067 2.00676 A7 1.91187 0.00035 0.01437 -0.00545 0.00888 1.92075 A8 1.90686 0.00010 0.00477 -0.00565 -0.00088 1.90598 A9 1.95661 -0.00051 0.00006 -0.00066 -0.00063 1.95598 A10 1.87709 -0.00029 -0.00950 0.00103 -0.00853 1.86855 A11 1.90963 0.00023 0.00006 0.00412 0.00408 1.91371 A12 1.90005 0.00012 -0.01016 0.00675 -0.00343 1.89662 A13 1.90963 0.00023 0.00006 0.00412 0.00408 1.91371 A14 1.90005 0.00012 -0.01016 0.00675 -0.00343 1.89662 A15 1.95661 -0.00051 0.00006 -0.00066 -0.00063 1.95598 A16 1.87709 -0.00029 -0.00950 0.00103 -0.00853 1.86855 A17 1.91187 0.00035 0.01437 -0.00545 0.00888 1.92075 A18 1.90686 0.00010 0.00477 -0.00565 -0.00088 1.90598 A19 2.01742 -0.00044 -0.01736 0.00674 -0.01067 2.00676 A20 2.17586 0.00046 0.01479 -0.00459 0.01015 2.18601 A21 2.08981 -0.00002 0.00250 -0.00185 0.00060 2.09042 A22 2.12558 0.00035 0.01272 -0.00541 0.00731 2.13289 A23 2.12439 0.00020 0.00663 -0.00194 0.00468 2.12908 A24 2.03321 -0.00055 -0.01935 0.00734 -0.01202 2.02118 D1 -0.01183 0.00015 -0.00181 0.00546 0.00365 -0.00818 D2 3.11488 0.00029 -0.01008 0.03061 0.02053 3.13541 D3 3.12873 0.00001 0.00005 -0.00485 -0.00479 3.12393 D4 -0.02776 0.00015 -0.00822 0.02031 0.01209 -0.01567 D5 0.34692 -0.00073 -0.10795 -0.14523 -0.25320 0.09372 D6 -1.70514 -0.00065 -0.10747 -0.14003 -0.24750 -1.95264 D7 2.47026 -0.00055 -0.09798 -0.14424 -0.24219 2.22808 D8 -2.80901 -0.00060 -0.11586 -0.12107 -0.23696 -3.04596 D9 1.42212 -0.00052 -0.11538 -0.11587 -0.23126 1.19086 D10 -0.68566 -0.00041 -0.10589 -0.12009 -0.22594 -0.91161 D11 1.06558 0.00000 0.00355 -0.00280 0.00074 1.06632 D12 3.11241 -0.00014 -0.01381 0.00464 -0.00916 3.10325 D13 -1.05905 -0.00025 -0.01469 0.00170 -0.01299 -1.07204 D14 -3.09298 0.00026 0.02180 -0.00729 0.01448 -3.07851 D15 -1.04614 0.00012 0.00443 0.00014 0.00457 -1.04157 D16 1.06558 0.00000 0.00355 -0.00280 0.00074 1.06632 D17 -1.04614 0.00012 0.00443 0.00014 0.00457 -1.04157 D18 1.00069 -0.00002 -0.01293 0.00758 -0.00533 0.99536 D19 3.11241 -0.00014 -0.01381 0.00464 -0.00916 3.10325 D20 -0.68566 -0.00041 -0.10589 -0.12009 -0.22594 -0.91161 D21 2.47026 -0.00055 -0.09798 -0.14424 -0.24219 2.22808 D22 -2.80901 -0.00060 -0.11586 -0.12107 -0.23696 -3.04596 D23 0.34692 -0.00073 -0.10795 -0.14523 -0.25320 0.09372 D24 1.42212 -0.00052 -0.11538 -0.11587 -0.23126 1.19086 D25 -1.70514 -0.00065 -0.10747 -0.14003 -0.24750 -1.95264 D26 -0.02776 0.00015 -0.00822 0.02031 0.01209 -0.01567 D27 3.11488 0.00029 -0.01008 0.03061 0.02053 3.13541 D28 3.12873 0.00001 0.00005 -0.00485 -0.00479 3.12393 D29 -0.01183 0.00015 -0.00181 0.00546 0.00365 -0.00818 Item Value Threshold Converged? Maximum Force 0.002057 0.000450 NO RMS Force 0.000589 0.000300 NO Maximum Displacement 0.671867 0.001800 NO RMS Displacement 0.192544 0.001200 NO Predicted change in Energy=-1.236524D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.196585 -0.220320 0.036449 2 1 0 -0.255786 -0.158584 1.106565 3 1 0 0.734485 -0.583115 -0.360693 4 6 0 -1.205265 0.117506 -0.738118 5 1 0 -2.126502 0.461027 -0.297485 6 6 0 -1.200164 0.067151 -2.245017 7 1 0 -0.275231 -0.378432 -2.599605 8 1 0 -1.236710 1.081012 -2.636980 9 6 0 -2.404516 -0.722497 -2.803383 10 1 0 -3.329449 -0.239661 -2.501478 11 1 0 -2.367970 -0.690903 -3.889914 12 6 0 -2.399415 -2.160000 -2.348561 13 1 0 -1.478178 -2.689940 -2.525559 14 6 0 -3.408094 -2.777661 -1.771867 15 1 0 -4.339165 -2.282301 -1.562201 16 1 0 -3.348893 -3.807155 -1.473369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073529 0.000000 3 H 1.075283 1.820359 0.000000 4 C 1.315870 2.092986 2.096652 0.000000 5 H 2.073722 2.419680 3.046222 1.077423 0.000000 6 C 2.508963 3.489399 2.777839 1.507748 2.192286 7 H 2.641962 3.712735 2.464578 2.139171 3.071099 8 H 3.150006 4.063611 3.440408 2.129555 2.578632 9 C 3.632049 4.496969 3.979885 2.531625 2.785237 10 H 4.031908 4.740459 4.606135 2.783732 2.606844 11 H 4.511395 5.450641 4.700239 3.455319 3.780317 12 C 3.781943 4.531965 4.032309 3.034231 3.339338 13 H 3.782246 4.592856 3.744494 3.339338 3.913213 14 C 4.485955 5.008192 4.895754 3.781943 3.782246 15 H 4.895754 5.320382 5.483865 4.032309 3.744494 16 H 5.008192 5.434652 5.320382 4.531965 4.592856 6 7 8 9 10 6 C 0.000000 7 H 1.086176 0.000000 8 H 1.087605 1.748089 0.000000 9 C 1.544597 2.166509 2.155018 0.000000 10 H 2.166509 3.058944 2.478325 1.086176 0.000000 11 H 2.155018 2.478325 2.447300 1.087605 1.748089 12 C 2.531625 2.783732 3.455319 1.507748 2.139171 13 H 2.785237 2.606844 3.780317 2.192286 3.071099 14 C 3.632049 4.031908 4.511395 2.508963 2.641962 15 H 3.979885 4.606135 4.700239 2.777839 2.464578 16 H 4.496969 4.740459 5.450641 3.489399 3.712735 11 12 13 14 15 11 H 0.000000 12 C 2.129555 0.000000 13 H 2.578632 1.077423 0.000000 14 C 3.150006 1.315870 2.073722 0.000000 15 H 3.440408 2.096652 3.046222 1.075283 0.000000 16 H 4.063611 2.092986 2.419680 1.073529 1.820359 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 -0.112835 2.240138 -0.959803 2 1 0 0.384898 2.689928 -1.797905 3 1 0 -1.152897 2.487775 -0.844999 4 6 0 0.510355 1.428698 -0.132328 5 1 0 1.549578 1.194620 -0.293771 6 6 0 -0.112835 0.764011 1.068976 7 1 0 -1.177650 0.975923 1.101238 8 1 0 0.322918 1.180272 1.974366 9 6 0 0.112835 -0.764011 1.068976 10 1 0 1.177650 -0.975923 1.101238 11 1 0 -0.322918 -1.180272 1.974366 12 6 0 -0.510355 -1.428698 -0.132328 13 1 0 -1.549578 -1.194620 -0.293771 14 6 0 0.112835 -2.240138 -0.959803 15 1 0 1.152897 -2.487775 -0.844999 16 1 0 -0.384898 -2.689928 -1.797905 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8927832 2.1433994 1.7621942 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 218.5937546421 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 5.66D+00 NAtFMM= 60 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: Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) Virtual (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4495620. SCF Done: E(RHF) = -231.691542596 A.U. after 12 cycles Convg = 0.7458D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000643069 -0.000868513 0.000335692 2 1 -0.000696492 0.000245338 -0.000157325 3 1 -0.000549917 0.000637241 -0.000764984 4 6 -0.000810798 -0.000036224 0.000870296 5 1 0.000784705 0.000376524 0.000347462 6 6 0.003453985 0.001127837 -0.000485530 7 1 -0.000541548 -0.000090219 0.000600852 8 1 -0.000585145 -0.000283383 0.000037437 9 6 -0.003453985 0.000081818 -0.001225177 10 1 0.000541548 -0.000536416 0.000285343 11 1 0.000585145 0.000059164 0.000279655 12 6 0.000810798 -0.000808449 0.000324249 13 1 -0.000784705 -0.000453098 -0.000239170 14 6 -0.000643069 -0.000026990 0.000930739 15 1 0.000549917 0.000508822 -0.000855790 16 1 0.000696492 0.000066549 -0.000283748 ------------------------------------------------------------------- Cartesian Forces: Max 0.003453985 RMS 0.000912025 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002173982 RMS 0.000524124 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 Trust test= 8.59D-01 RLast= 8.32D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00183 0.00237 0.00255 0.01266 0.01316 Eigenvalues --- 0.02681 0.02682 0.02705 0.02726 0.03981 Eigenvalues --- 0.03984 0.05321 0.05379 0.09119 0.09677 Eigenvalues --- 0.12719 0.12742 0.15952 0.16000 0.16000 Eigenvalues --- 0.16000 0.16005 0.16364 0.21254 0.21945 Eigenvalues --- 0.22000 0.22486 0.27365 0.28519 0.30840 Eigenvalues --- 0.37154 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37304 0.37709 Eigenvalues --- 0.53930 0.615671000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.91889657D-04. Quartic linear search produced a step of 0.08855. Iteration 1 RMS(Cart)= 0.04827508 RMS(Int)= 0.00112801 Iteration 2 RMS(Cart)= 0.00139329 RMS(Int)= 0.00001441 Iteration 3 RMS(Cart)= 0.00000072 RMS(Int)= 0.00001440 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02868 -0.00010 0.00005 -0.00034 -0.00028 2.02839 R2 2.03199 -0.00041 0.00007 -0.00100 -0.00093 2.03106 R3 2.48663 -0.00081 0.00021 -0.00099 -0.00078 2.48586 R4 2.03604 -0.00041 0.00024 -0.00100 -0.00076 2.03528 R5 2.84923 0.00064 -0.00138 0.00283 0.00145 2.85068 R6 2.05258 -0.00062 0.00012 -0.00166 -0.00153 2.05104 R7 2.05528 -0.00026 0.00009 -0.00085 -0.00076 2.05451 R8 2.91886 0.00217 -0.00009 0.00681 0.00672 2.92559 R9 2.05258 -0.00062 0.00012 -0.00166 -0.00153 2.05104 R10 2.05528 -0.00026 0.00009 -0.00085 -0.00076 2.05451 R11 2.84923 0.00064 -0.00138 0.00283 0.00145 2.85068 R12 2.03604 -0.00041 0.00024 -0.00100 -0.00076 2.03528 R13 2.48663 -0.00081 0.00021 -0.00099 -0.00078 2.48586 R14 2.03199 -0.00041 0.00007 -0.00100 -0.00093 2.03106 R15 2.02868 -0.00010 0.00005 -0.00034 -0.00028 2.02839 A1 2.02118 0.00116 -0.00106 0.00718 0.00608 2.02727 A2 2.12908 -0.00036 0.00041 -0.00225 -0.00187 2.12721 A3 2.13289 -0.00080 0.00065 -0.00481 -0.00419 2.12870 A4 2.09042 -0.00013 0.00005 -0.00141 -0.00139 2.08903 A5 2.18601 -0.00093 0.00090 -0.00446 -0.00359 2.18242 A6 2.00676 0.00106 -0.00094 0.00589 0.00492 2.01167 A7 1.92075 -0.00020 0.00079 -0.00060 0.00019 1.92093 A8 1.90598 0.00003 -0.00008 0.00058 0.00049 1.90647 A9 1.95598 0.00025 -0.00006 -0.00013 -0.00019 1.95579 A10 1.86855 0.00034 -0.00076 0.00506 0.00431 1.87286 A11 1.91371 -0.00004 0.00036 -0.00052 -0.00016 1.91356 A12 1.89662 -0.00037 -0.00030 -0.00419 -0.00450 1.89212 A13 1.91371 -0.00004 0.00036 -0.00052 -0.00016 1.91356 A14 1.89662 -0.00037 -0.00030 -0.00419 -0.00450 1.89212 A15 1.95598 0.00025 -0.00006 -0.00013 -0.00019 1.95579 A16 1.86855 0.00034 -0.00076 0.00506 0.00431 1.87286 A17 1.92075 -0.00020 0.00079 -0.00060 0.00019 1.92093 A18 1.90598 0.00003 -0.00008 0.00058 0.00049 1.90647 A19 2.00676 0.00106 -0.00094 0.00589 0.00492 2.01167 A20 2.18601 -0.00093 0.00090 -0.00446 -0.00359 2.18242 A21 2.09042 -0.00013 0.00005 -0.00141 -0.00139 2.08903 A22 2.13289 -0.00080 0.00065 -0.00481 -0.00419 2.12870 A23 2.12908 -0.00036 0.00041 -0.00225 -0.00187 2.12721 A24 2.02118 0.00116 -0.00106 0.00718 0.00608 2.02727 D1 -0.00818 0.00009 0.00032 0.00647 0.00678 -0.00140 D2 3.13541 -0.00007 0.00182 -0.00936 -0.00752 3.12788 D3 3.12393 0.00045 -0.00042 0.02202 0.02158 -3.13767 D4 -0.01567 0.00029 0.00107 0.00619 0.00728 -0.00839 D5 0.09372 0.00008 -0.02242 -0.02246 -0.04487 0.04884 D6 -1.95264 -0.00023 -0.02192 -0.02860 -0.05050 -2.00315 D7 2.22808 0.00005 -0.02145 -0.02364 -0.04507 2.18300 D8 -3.04596 -0.00007 -0.02098 -0.03761 -0.05861 -3.10457 D9 1.19086 -0.00038 -0.02048 -0.04375 -0.06424 1.12662 D10 -0.91161 -0.00010 -0.02001 -0.03879 -0.05881 -0.97041 D11 1.06632 -0.00017 0.00007 -0.04237 -0.04230 1.02402 D12 3.10325 0.00000 -0.00081 -0.03897 -0.03978 3.06347 D13 -1.07204 -0.00005 -0.00115 -0.04115 -0.04230 -1.11434 D14 -3.07851 -0.00029 0.00128 -0.04359 -0.04231 -3.12081 D15 -1.04157 -0.00012 0.00040 -0.04019 -0.03979 -1.08136 D16 1.06632 -0.00017 0.00007 -0.04237 -0.04230 1.02402 D17 -1.04157 -0.00012 0.00040 -0.04019 -0.03979 -1.08136 D18 0.99536 0.00005 -0.00047 -0.03679 -0.03727 0.95810 D19 3.10325 0.00000 -0.00081 -0.03897 -0.03978 3.06347 D20 -0.91161 -0.00010 -0.02001 -0.03879 -0.05881 -0.97041 D21 2.22808 0.00005 -0.02145 -0.02364 -0.04507 2.18300 D22 -3.04596 -0.00007 -0.02098 -0.03761 -0.05861 -3.10457 D23 0.09372 0.00008 -0.02242 -0.02246 -0.04487 0.04884 D24 1.19086 -0.00038 -0.02048 -0.04375 -0.06424 1.12662 D25 -1.95264 -0.00023 -0.02192 -0.02860 -0.05050 -2.00315 D26 -0.01567 0.00029 0.00107 0.00619 0.00728 -0.00839 D27 3.13541 -0.00007 0.00182 -0.00936 -0.00752 3.12788 D28 3.12393 0.00045 -0.00042 0.02202 0.02158 -3.13767 D29 -0.00818 0.00009 0.00032 0.00647 0.00678 -0.00140 Item Value Threshold Converged? Maximum Force 0.002174 0.000450 NO RMS Force 0.000524 0.000300 NO Maximum Displacement 0.178563 0.001800 NO RMS Displacement 0.048473 0.001200 NO Predicted change in Energy=-1.137099D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.230943 -0.240270 0.045668 2 1 0 -0.292600 -0.152236 1.113652 3 1 0 0.681351 -0.654146 -0.343692 4 6 0 -1.213600 0.142118 -0.740840 5 1 0 -2.110629 0.555519 -0.311403 6 6 0 -1.196611 0.066867 -2.247381 7 1 0 -0.274731 -0.394649 -2.586731 8 1 0 -1.223967 1.073749 -2.656584 9 6 0 -2.408069 -0.720173 -2.803903 10 1 0 -3.329950 -0.246393 -2.481898 11 1 0 -2.380714 -0.669998 -3.889601 12 6 0 -2.391080 -2.165638 -2.372673 13 1 0 -1.494051 -2.708315 -2.619286 14 6 0 -3.373737 -2.779703 -1.749985 15 1 0 -4.286031 -2.274652 -1.489565 16 1 0 -3.312079 -3.815953 -1.476991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073379 0.000000 3 H 1.074791 1.823279 0.000000 4 C 1.315458 2.091417 2.093467 0.000000 5 H 2.072196 2.415973 3.042940 1.077022 0.000000 6 C 2.506974 3.487375 2.769591 1.508515 2.195955 7 H 2.637285 3.708358 2.452072 2.139371 3.074160 8 H 3.164634 4.072489 3.459093 2.130286 2.560197 9 C 3.618044 4.488318 3.949875 2.535061 2.815745 10 H 3.999058 4.707689 4.563849 2.767880 2.615502 11 H 4.504722 5.446176 4.685079 3.454907 3.791878 12 C 3.771154 4.540029 3.980101 3.061874 3.425227 13 H 3.845603 4.681009 3.759031 3.425227 4.044639 14 C 4.421565 4.959576 4.789508 3.771154 3.845603 15 H 4.789508 5.218130 5.349201 3.980101 3.759031 16 H 4.959576 5.408466 5.218130 4.540029 4.681009 6 7 8 9 10 6 C 0.000000 7 H 1.085366 0.000000 8 H 1.087201 1.749891 0.000000 9 C 1.548154 2.168931 2.154520 0.000000 10 H 2.168931 3.060610 2.491677 1.085366 0.000000 11 H 2.154520 2.491677 2.428795 1.087201 1.749891 12 C 2.535061 2.767880 3.454907 1.508515 2.139371 13 H 2.815745 2.615502 3.791878 2.195955 3.074160 14 C 3.618044 3.999058 4.504722 2.506974 2.637285 15 H 3.949875 4.563849 4.685079 2.769591 2.452072 16 H 4.488318 4.707689 5.446176 3.487375 3.708358 11 12 13 14 15 11 H 0.000000 12 C 2.130286 0.000000 13 H 2.560197 1.077022 0.000000 14 C 3.164634 1.315458 2.072196 0.000000 15 H 3.459093 2.093467 3.042940 1.074791 0.000000 16 H 4.072489 2.091417 2.415973 1.073379 1.823279 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 -0.127873 2.207081 -0.978665 2 1 0 0.378492 2.677615 -1.799843 3 1 0 -1.182434 2.399029 -0.899705 4 6 0 0.507676 1.444311 -0.115712 5 1 0 1.566107 1.279486 -0.227668 6 6 0 -0.127873 0.763442 1.070927 7 1 0 -1.196265 0.954350 1.081548 8 1 0 0.284351 1.180638 1.986364 9 6 0 0.127873 -0.763442 1.070927 10 1 0 1.196265 -0.954350 1.081548 11 1 0 -0.284351 -1.180638 1.986364 12 6 0 -0.507676 -1.444311 -0.115712 13 1 0 -1.566107 -1.279486 -0.227668 14 6 0 0.127873 -2.207081 -0.978665 15 1 0 1.182434 -2.399029 -0.899705 16 1 0 -0.378492 -2.677615 -1.799843 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7947557 2.1687467 1.7755470 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 218.6468412602 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 5.66D+00 NAtFMM= 60 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: Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4495620. SCF Done: E(RHF) = -231.691646343 A.U. after 11 cycles Convg = 0.2695D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000697838 0.000190642 0.000293206 2 1 -0.000304143 -0.000202618 -0.000040103 3 1 -0.000307433 -0.000177805 -0.000197901 4 6 0.000107411 0.000904564 -0.000139926 5 1 -0.000020574 -0.000389510 -0.000013751 6 6 0.000858394 0.000557884 0.000187294 7 1 -0.000256659 -0.000127045 0.000287667 8 1 -0.000093025 -0.000017889 0.000145518 9 6 -0.000858394 -0.000362543 -0.000463547 10 1 0.000256659 -0.000228867 0.000215667 11 1 0.000093025 -0.000131233 0.000065372 12 6 -0.000107411 -0.000169597 -0.000899473 13 1 0.000020574 0.000142801 0.000362650 14 6 -0.000697838 -0.000339984 -0.000082004 15 1 0.000307433 0.000245851 0.000101669 16 1 0.000304143 0.000105349 0.000177663 ------------------------------------------------------------------- Cartesian Forces: Max 0.000904564 RMS 0.000364549 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001096468 RMS 0.000217600 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 Trust test= 9.12D-01 RLast= 2.27D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00167 0.00237 0.00253 0.01262 0.01552 Eigenvalues --- 0.02681 0.02681 0.02681 0.03351 0.03995 Eigenvalues --- 0.04068 0.05228 0.05335 0.09102 0.09669 Eigenvalues --- 0.12711 0.12755 0.14977 0.15999 0.16000 Eigenvalues --- 0.16000 0.16028 0.16090 0.20760 0.21955 Eigenvalues --- 0.22000 0.22523 0.27376 0.28519 0.29177 Eigenvalues --- 0.36902 0.37212 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37232 0.37239 0.37553 Eigenvalues --- 0.53930 0.614491000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.76604191D-05. Quartic linear search produced a step of -0.00974. Iteration 1 RMS(Cart)= 0.02314343 RMS(Int)= 0.00020065 Iteration 2 RMS(Cart)= 0.00031414 RMS(Int)= 0.00001389 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00001389 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02839 -0.00004 0.00000 -0.00020 -0.00020 2.02819 R2 2.03106 -0.00012 0.00001 -0.00044 -0.00043 2.03063 R3 2.48586 0.00015 0.00001 0.00039 0.00040 2.48625 R4 2.03528 -0.00014 0.00001 -0.00042 -0.00041 2.03486 R5 2.85068 -0.00008 -0.00001 0.00026 0.00025 2.85093 R6 2.05104 -0.00025 0.00001 -0.00097 -0.00096 2.05009 R7 2.05451 -0.00007 0.00001 -0.00043 -0.00042 2.05409 R8 2.92559 0.00110 -0.00007 0.00479 0.00473 2.93031 R9 2.05104 -0.00025 0.00001 -0.00097 -0.00096 2.05009 R10 2.05451 -0.00007 0.00001 -0.00043 -0.00042 2.05409 R11 2.85068 -0.00008 -0.00001 0.00026 0.00025 2.85093 R12 2.03528 -0.00014 0.00001 -0.00042 -0.00041 2.03486 R13 2.48586 0.00015 0.00001 0.00039 0.00040 2.48625 R14 2.03106 -0.00012 0.00001 -0.00044 -0.00043 2.03063 R15 2.02839 -0.00004 0.00000 -0.00020 -0.00020 2.02819 A1 2.02727 0.00032 -0.00006 0.00318 0.00310 2.03037 A2 2.12721 -0.00009 0.00002 -0.00094 -0.00095 2.12626 A3 2.12870 -0.00023 0.00004 -0.00219 -0.00217 2.12653 A4 2.08903 0.00007 0.00001 0.00015 0.00012 2.08915 A5 2.18242 -0.00020 0.00003 -0.00167 -0.00167 2.18075 A6 2.01167 0.00013 -0.00005 0.00169 0.00160 2.01327 A7 1.92093 -0.00016 0.00000 -0.00135 -0.00135 1.91958 A8 1.90647 -0.00011 0.00000 0.00044 0.00044 1.90691 A9 1.95579 0.00023 0.00000 0.00035 0.00035 1.95614 A10 1.87286 0.00016 -0.00004 0.00324 0.00320 1.87606 A11 1.91356 -0.00012 0.00000 -0.00159 -0.00158 1.91197 A12 1.89212 0.00001 0.00004 -0.00094 -0.00090 1.89123 A13 1.91356 -0.00012 0.00000 -0.00159 -0.00158 1.91197 A14 1.89212 0.00001 0.00004 -0.00094 -0.00090 1.89123 A15 1.95579 0.00023 0.00000 0.00035 0.00035 1.95614 A16 1.87286 0.00016 -0.00004 0.00324 0.00320 1.87606 A17 1.92093 -0.00016 0.00000 -0.00135 -0.00135 1.91958 A18 1.90647 -0.00011 0.00000 0.00044 0.00044 1.90691 A19 2.01167 0.00013 -0.00005 0.00169 0.00160 2.01327 A20 2.18242 -0.00020 0.00003 -0.00167 -0.00167 2.18075 A21 2.08903 0.00007 0.00001 0.00015 0.00012 2.08915 A22 2.12870 -0.00023 0.00004 -0.00219 -0.00217 2.12653 A23 2.12721 -0.00009 0.00002 -0.00094 -0.00095 2.12626 A24 2.02727 0.00032 -0.00006 0.00318 0.00310 2.03037 D1 -0.00140 0.00011 -0.00007 -0.00032 -0.00038 -0.00178 D2 3.12788 0.00041 0.00007 0.01709 0.01715 -3.13815 D3 -3.13767 -0.00039 -0.00021 -0.01351 -0.01372 3.13180 D4 -0.00839 -0.00009 -0.00007 0.00389 0.00381 -0.00457 D5 0.04884 -0.00011 0.00044 -0.02545 -0.02502 0.02383 D6 -2.00315 -0.00015 0.00049 -0.02886 -0.02837 -2.03152 D7 2.18300 -0.00023 0.00044 -0.02820 -0.02776 2.15524 D8 -3.10457 0.00018 0.00057 -0.00874 -0.00817 -3.11274 D9 1.12662 0.00014 0.00063 -0.01216 -0.01153 1.11510 D10 -0.97041 0.00006 0.00057 -0.01149 -0.01092 -0.98133 D11 1.02402 -0.00005 0.00041 -0.01677 -0.01635 1.00766 D12 3.06347 0.00008 0.00039 -0.01430 -0.01391 3.04956 D13 -1.11434 0.00009 0.00041 -0.01416 -0.01375 -1.12809 D14 -3.12081 -0.00019 0.00041 -0.01938 -0.01896 -3.13977 D15 -1.08136 -0.00006 0.00039 -0.01691 -0.01652 -1.09788 D16 1.02402 -0.00005 0.00041 -0.01677 -0.01635 1.00766 D17 -1.08136 -0.00006 0.00039 -0.01691 -0.01652 -1.09788 D18 0.95810 0.00007 0.00036 -0.01444 -0.01408 0.94402 D19 3.06347 0.00008 0.00039 -0.01430 -0.01391 3.04956 D20 -0.97041 0.00006 0.00057 -0.01149 -0.01092 -0.98133 D21 2.18300 -0.00023 0.00044 -0.02820 -0.02776 2.15524 D22 -3.10457 0.00018 0.00057 -0.00874 -0.00817 -3.11274 D23 0.04884 -0.00011 0.00044 -0.02545 -0.02502 0.02383 D24 1.12662 0.00014 0.00063 -0.01216 -0.01153 1.11510 D25 -2.00315 -0.00015 0.00049 -0.02886 -0.02837 -2.03152 D26 -0.00839 -0.00009 -0.00007 0.00389 0.00381 -0.00457 D27 3.12788 0.00041 0.00007 0.01709 0.01715 -3.13815 D28 -3.13767 -0.00039 -0.00021 -0.01351 -0.01372 3.13180 D29 -0.00140 0.00011 -0.00007 -0.00032 -0.00038 -0.00178 Item Value Threshold Converged? Maximum Force 0.001096 0.000450 NO RMS Force 0.000218 0.000300 YES Maximum Displacement 0.073082 0.001800 NO RMS Displacement 0.023275 0.001200 NO Predicted change in Energy=-2.912051D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.249329 -0.253458 0.046170 2 1 0 -0.319267 -0.172476 1.114096 3 1 0 0.651844 -0.692819 -0.340520 4 6 0 -1.217660 0.154729 -0.745473 5 1 0 -2.110013 0.581909 -0.320350 6 6 0 -1.195775 0.071049 -2.251637 7 1 0 -0.275031 -0.396850 -2.583630 8 1 0 -1.220090 1.075290 -2.666884 9 6 0 -2.408905 -0.717554 -2.809265 10 1 0 -3.329649 -0.248583 -2.478789 11 1 0 -2.384590 -0.660802 -3.894488 12 6 0 -2.387020 -2.165474 -2.386107 13 1 0 -1.494667 -2.708676 -2.647149 14 6 0 -3.355351 -2.775781 -1.737384 15 1 0 -4.256524 -2.264752 -1.452046 16 1 0 -3.285412 -3.809625 -1.457760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073273 0.000000 3 H 1.074561 1.824753 0.000000 4 C 1.315667 2.090974 2.092217 0.000000 5 H 2.072274 2.415265 3.041906 1.076803 0.000000 6 C 2.506189 3.486507 2.765784 1.508646 2.196971 7 H 2.633832 3.704792 2.445043 2.138133 3.073689 8 H 3.173107 4.082182 3.470204 2.130553 2.557657 9 C 3.610078 4.478444 3.932365 2.537554 2.823586 10 H 3.982940 4.687965 4.541126 2.761801 2.614592 11 H 4.500450 5.439663 4.674574 3.455880 3.793967 12 C 3.760518 4.527589 3.948142 3.072853 3.448506 13 H 3.851354 4.686239 3.740551 3.448506 4.076836 14 C 4.380701 4.911816 4.727321 3.760518 3.851354 15 H 4.727321 5.144384 5.272432 3.948142 3.740551 16 H 4.911816 5.351758 5.144384 4.527589 4.686239 6 7 8 9 10 6 C 0.000000 7 H 1.084858 0.000000 8 H 1.086978 1.751360 0.000000 9 C 1.550654 2.169604 2.155886 0.000000 10 H 2.169604 3.060011 2.497650 1.084858 0.000000 11 H 2.155886 2.497650 2.424270 1.086978 1.751360 12 C 2.537554 2.761801 3.455880 1.508646 2.138133 13 H 2.823586 2.614592 3.793967 2.196971 3.073689 14 C 3.610078 3.982940 4.500450 2.506189 2.633832 15 H 3.932365 4.541126 4.674574 2.765784 2.445043 16 H 4.478444 4.687965 5.439663 3.486507 3.704792 11 12 13 14 15 11 H 0.000000 12 C 2.130553 0.000000 13 H 2.557657 1.076803 0.000000 14 C 3.173107 1.315667 2.072274 0.000000 15 H 3.470204 2.092217 3.041906 1.074561 0.000000 16 H 4.082182 2.090974 2.415265 1.073273 1.824753 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 -0.131423 2.186404 -0.988630 2 1 0 0.375067 2.649463 -1.813833 3 1 0 -1.191388 2.351644 -0.926565 4 6 0 0.509031 1.449653 -0.106589 5 1 0 1.570558 1.299421 -0.207068 6 6 0 -0.131423 0.764107 1.074875 7 1 0 -1.200487 0.948550 1.075805 8 1 0 0.272823 1.181033 1.993722 9 6 0 0.131423 -0.764107 1.074875 10 1 0 1.200487 -0.948550 1.075805 11 1 0 -0.272823 -1.181033 1.993722 12 6 0 -0.509031 -1.449653 -0.106589 13 1 0 -1.570558 -1.299421 -0.207068 14 6 0 0.131423 -2.186404 -0.988630 15 1 0 1.191388 -2.351644 -0.926565 16 1 0 -0.375067 -2.649463 -1.813833 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7298025 2.1904330 1.7856561 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 218.7433129159 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 5.66D+00 NAtFMM= 60 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: Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4495620. SCF Done: E(RHF) = -231.691661773 A.U. after 10 cycles Convg = 0.7111D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000197007 -0.000229959 -0.000020029 2 1 0.000130320 0.000157180 0.000003555 3 1 0.000091888 0.000123668 0.000047158 4 6 -0.000113974 -0.000588588 -0.000153651 5 1 0.000045808 0.000188622 -0.000063363 6 6 0.000036629 0.000343470 0.000255237 7 1 0.000054640 0.000032332 -0.000016321 8 1 0.000060507 -0.000030471 -0.000055236 9 6 -0.000036629 -0.000355130 -0.000238748 10 1 -0.000054640 0.000004610 -0.000035923 11 1 -0.000060507 0.000062234 0.000010317 12 6 0.000113974 0.000341059 0.000503710 13 1 -0.000045808 -0.000003135 -0.000198956 14 6 0.000197007 0.000095536 0.000210131 15 1 -0.000091888 -0.000085684 -0.000100876 16 1 -0.000130320 -0.000055745 -0.000147006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000588588 RMS 0.000180379 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000251457 RMS 0.000097336 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 6 Trust test= 5.30D-01 RLast= 9.14D-02 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00170 0.00237 0.00260 0.01261 0.01666 Eigenvalues --- 0.02681 0.02682 0.02717 0.03851 0.04002 Eigenvalues --- 0.04253 0.05204 0.05341 0.09097 0.09645 Eigenvalues --- 0.12698 0.12708 0.14880 0.16000 0.16000 Eigenvalues --- 0.16000 0.16018 0.16125 0.20901 0.21963 Eigenvalues --- 0.22000 0.22920 0.27539 0.28009 0.28519 Eigenvalues --- 0.36792 0.37215 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37233 0.37238 0.37540 Eigenvalues --- 0.53930 0.614241000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.47661759D-06. Quartic linear search produced a step of -0.31747. Iteration 1 RMS(Cart)= 0.00607458 RMS(Int)= 0.00001726 Iteration 2 RMS(Cart)= 0.00002318 RMS(Int)= 0.00000257 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000257 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02819 0.00001 0.00006 -0.00004 0.00002 2.02822 R2 2.03063 0.00001 0.00014 -0.00011 0.00003 2.03065 R3 2.48625 0.00002 -0.00013 0.00019 0.00006 2.48631 R4 2.03486 0.00001 0.00013 -0.00012 0.00002 2.03488 R5 2.85093 -0.00020 -0.00008 -0.00055 -0.00063 2.85030 R6 2.05009 0.00004 0.00030 -0.00022 0.00009 2.05017 R7 2.05409 -0.00001 0.00013 -0.00012 0.00001 2.05411 R8 2.93031 0.00008 -0.00150 0.00171 0.00021 2.93052 R9 2.05009 0.00004 0.00030 -0.00022 0.00009 2.05017 R10 2.05409 -0.00001 0.00013 -0.00012 0.00001 2.05411 R11 2.85093 -0.00020 -0.00008 -0.00055 -0.00063 2.85030 R12 2.03486 0.00001 0.00013 -0.00012 0.00002 2.03488 R13 2.48625 0.00002 -0.00013 0.00019 0.00006 2.48631 R14 2.03063 0.00001 0.00014 -0.00011 0.00003 2.03065 R15 2.02819 0.00001 0.00006 -0.00004 0.00002 2.02822 A1 2.03037 -0.00008 -0.00098 0.00052 -0.00046 2.02991 A2 2.12626 0.00003 0.00030 -0.00011 0.00019 2.12645 A3 2.12653 0.00005 0.00069 -0.00040 0.00029 2.12682 A4 2.08915 0.00002 -0.00004 0.00024 0.00020 2.08936 A5 2.18075 0.00010 0.00053 -0.00012 0.00042 2.18117 A6 2.01327 -0.00011 -0.00051 -0.00012 -0.00062 2.01265 A7 1.91958 0.00002 0.00043 -0.00098 -0.00055 1.91903 A8 1.90691 0.00013 -0.00014 0.00083 0.00069 1.90760 A9 1.95614 -0.00022 -0.00011 -0.00048 -0.00059 1.95555 A10 1.87606 -0.00007 -0.00102 0.00060 -0.00041 1.87565 A11 1.91197 0.00009 0.00050 -0.00046 0.00005 1.91202 A12 1.89123 0.00006 0.00029 0.00055 0.00083 1.89206 A13 1.91197 0.00009 0.00050 -0.00046 0.00005 1.91202 A14 1.89123 0.00006 0.00029 0.00055 0.00083 1.89206 A15 1.95614 -0.00022 -0.00011 -0.00048 -0.00059 1.95555 A16 1.87606 -0.00007 -0.00102 0.00060 -0.00041 1.87565 A17 1.91958 0.00002 0.00043 -0.00098 -0.00055 1.91903 A18 1.90691 0.00013 -0.00014 0.00083 0.00069 1.90760 A19 2.01327 -0.00011 -0.00051 -0.00012 -0.00062 2.01265 A20 2.18075 0.00010 0.00053 -0.00012 0.00042 2.18117 A21 2.08915 0.00002 -0.00004 0.00024 0.00020 2.08936 A22 2.12653 0.00005 0.00069 -0.00040 0.00029 2.12682 A23 2.12626 0.00003 0.00030 -0.00011 0.00019 2.12645 A24 2.03037 -0.00008 -0.00098 0.00052 -0.00046 2.02991 D1 -0.00178 -0.00009 0.00012 -0.00055 -0.00043 -0.00221 D2 -3.13815 -0.00025 -0.00545 -0.00115 -0.00659 3.13845 D3 3.13180 0.00021 0.00436 0.00064 0.00499 3.13679 D4 -0.00457 0.00005 -0.00121 0.00004 -0.00117 -0.00574 D5 0.02383 0.00009 0.00794 -0.00199 0.00595 0.02978 D6 -2.03152 0.00008 0.00901 -0.00265 0.00636 -2.02516 D7 2.15524 0.00007 0.00881 -0.00359 0.00522 2.16047 D8 -3.11274 -0.00007 0.00259 -0.00257 0.00003 -3.11272 D9 1.11510 -0.00007 0.00366 -0.00322 0.00043 1.11553 D10 -0.98133 -0.00009 0.00347 -0.00417 -0.00070 -0.98203 D11 1.00766 0.00004 0.00519 0.00276 0.00795 1.01561 D12 3.04956 0.00004 0.00442 0.00354 0.00796 3.05752 D13 -1.12809 0.00009 0.00436 0.00465 0.00901 -1.11908 D14 -3.13977 -0.00002 0.00602 0.00087 0.00689 -3.13288 D15 -1.09788 -0.00002 0.00524 0.00165 0.00690 -1.09098 D16 1.00766 0.00004 0.00519 0.00276 0.00795 1.01561 D17 -1.09788 -0.00002 0.00524 0.00165 0.00690 -1.09098 D18 0.94402 -0.00002 0.00447 0.00243 0.00690 0.95092 D19 3.04956 0.00004 0.00442 0.00354 0.00796 3.05752 D20 -0.98133 -0.00009 0.00347 -0.00417 -0.00070 -0.98203 D21 2.15524 0.00007 0.00881 -0.00359 0.00522 2.16047 D22 -3.11274 -0.00007 0.00259 -0.00257 0.00003 -3.11272 D23 0.02383 0.00009 0.00794 -0.00199 0.00595 0.02978 D24 1.11510 -0.00007 0.00366 -0.00322 0.00043 1.11553 D25 -2.03152 0.00008 0.00901 -0.00265 0.00636 -2.02516 D26 -0.00457 0.00005 -0.00121 0.00004 -0.00117 -0.00574 D27 -3.13815 -0.00025 -0.00545 -0.00115 -0.00659 3.13845 D28 3.13180 0.00021 0.00436 0.00064 0.00499 3.13679 D29 -0.00178 -0.00009 0.00012 -0.00055 -0.00043 -0.00221 Item Value Threshold Converged? Maximum Force 0.000251 0.000450 YES RMS Force 0.000097 0.000300 YES Maximum Displacement 0.017294 0.001800 NO RMS Displacement 0.006069 0.001200 NO Predicted change in Energy=-5.458008D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.245539 -0.253107 0.045065 2 1 0 -0.312871 -0.171152 1.113097 3 1 0 0.658770 -0.684450 -0.343367 4 6 0 -1.217782 0.149710 -0.744586 5 1 0 -2.111194 0.573083 -0.317860 6 6 0 -1.196666 0.071890 -2.250740 7 1 0 -0.274756 -0.392500 -2.584566 8 1 0 -1.223326 1.077390 -2.662803 9 6 0 -2.408014 -0.718681 -2.809759 10 1 0 -3.329924 -0.249150 -2.483202 11 1 0 -2.381354 -0.665349 -3.895108 12 6 0 -2.386898 -2.164637 -2.381079 13 1 0 -1.493486 -2.708082 -2.637997 14 6 0 -3.359141 -2.774856 -1.738083 15 1 0 -4.263450 -2.264858 -1.460886 16 1 0 -3.291809 -3.809125 -1.459341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073286 0.000000 3 H 1.074575 1.824513 0.000000 4 C 1.315700 2.091125 2.092426 0.000000 5 H 2.072431 2.415676 3.042161 1.076812 0.000000 6 C 2.506189 3.486483 2.766363 1.508311 2.196265 7 H 2.633485 3.704479 2.445339 2.137480 3.072916 8 H 3.171567 4.079855 3.467874 2.130770 2.557615 9 C 3.611520 4.480872 3.935661 2.536867 2.822466 10 H 3.988180 4.694897 4.547314 2.764601 2.617265 11 H 4.500735 5.441045 4.675210 3.456011 3.795181 12 C 3.758396 4.526018 3.952128 3.066129 3.439185 13 H 3.844879 4.679805 3.740671 3.439185 4.065789 14 C 4.385585 4.918156 4.739055 3.758396 3.844879 15 H 4.739055 5.159076 5.289120 3.952128 3.740671 16 H 4.918156 5.359697 5.159076 4.526018 4.679805 6 7 8 9 10 6 C 0.000000 7 H 1.084904 0.000000 8 H 1.086986 1.751138 0.000000 9 C 1.550764 2.169769 2.156607 0.000000 10 H 2.169769 3.060209 2.495941 1.084904 0.000000 11 H 2.156607 2.495941 2.428321 1.086986 1.751138 12 C 2.536867 2.764601 3.456011 1.508311 2.137480 13 H 2.822466 2.617265 3.795181 2.196265 3.072916 14 C 3.611520 3.988180 4.500735 2.506189 2.633485 15 H 3.935661 4.547314 4.675210 2.766363 2.445339 16 H 4.480872 4.694897 5.441045 3.486483 3.704479 11 12 13 14 15 11 H 0.000000 12 C 2.130770 0.000000 13 H 2.557615 1.076812 0.000000 14 C 3.171567 1.315700 2.072431 0.000000 15 H 3.467874 2.092426 3.042161 1.074575 0.000000 16 H 4.079855 2.091125 2.415676 1.073286 1.824513 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 -0.127525 2.189081 -0.986924 2 1 0 0.379068 2.652903 -1.811652 3 1 0 -1.185592 2.363910 -0.918807 4 6 0 0.511335 1.445276 -0.109611 5 1 0 1.571709 1.289337 -0.213596 6 6 0 -0.127525 0.764823 1.075229 7 1 0 -1.195659 0.954788 1.079681 8 1 0 0.281704 1.181029 1.992204 9 6 0 0.127525 -0.764823 1.075229 10 1 0 1.195659 -0.954788 1.079681 11 1 0 -0.281704 -1.181029 1.992204 12 6 0 -0.511335 -1.445276 -0.109611 13 1 0 -1.571709 -1.289337 -0.213596 14 6 0 0.127525 -2.189081 -0.986924 15 1 0 1.185592 -2.363910 -0.918807 16 1 0 -0.379068 -2.652903 -1.811652 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7378699 2.1894074 1.7852219 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 218.7561426586 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 5.66D+00 NAtFMM= 60 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: Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (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 integrals in memory in canonical form, NReq= 4495620. SCF Done: E(RHF) = -231.691666797 A.U. after 9 cycles Convg = 0.6944D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000051738 0.000063009 -0.000039508 2 1 -0.000004071 -0.000025060 -0.000001346 3 1 0.000010220 -0.000006406 0.000005140 4 6 0.000016970 0.000029751 0.000022555 5 1 -0.000008266 -0.000006566 0.000020176 6 6 0.000077345 -0.000028899 0.000038318 7 1 0.000017624 -0.000007016 -0.000058803 8 1 -0.000010908 -0.000031123 0.000004763 9 6 -0.000077345 -0.000026494 0.000040019 10 1 -0.000017624 0.000057778 -0.000012986 11 1 0.000010908 0.000005884 0.000030931 12 6 -0.000016970 -0.000031182 -0.000020531 13 1 0.000008266 -0.000016833 0.000012916 14 6 0.000051738 0.000016246 -0.000072575 15 1 -0.000010220 -0.000002711 0.000007753 16 1 0.000004071 0.000009622 0.000023178 ------------------------------------------------------------------- Cartesian Forces: Max 0.000077345 RMS 0.000031911 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000064780 RMS 0.000021640 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 6 7 Trust test= 9.20D-01 RLast= 2.96D-02 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00178 0.00237 0.00274 0.01262 0.01658 Eigenvalues --- 0.02681 0.02681 0.02735 0.04005 0.04009 Eigenvalues --- 0.04602 0.05220 0.05339 0.09094 0.09661 Eigenvalues --- 0.12705 0.12834 0.15068 0.16000 0.16000 Eigenvalues --- 0.16000 0.16027 0.16180 0.20963 0.21961 Eigenvalues --- 0.22000 0.22650 0.27487 0.27824 0.28519 Eigenvalues --- 0.36856 0.37220 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37235 0.37243 0.37604 Eigenvalues --- 0.53930 0.615541000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.53795567D-07. Quartic linear search produced a step of -0.07619. Iteration 1 RMS(Cart)= 0.00237032 RMS(Int)= 0.00000125 Iteration 2 RMS(Cart)= 0.00000224 RMS(Int)= 0.00000015 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02822 0.00000 0.00000 0.00000 0.00000 2.02821 R2 2.03065 0.00001 0.00000 0.00003 0.00003 2.03068 R3 2.48631 -0.00006 0.00000 -0.00011 -0.00011 2.48620 R4 2.03488 0.00001 0.00000 0.00003 0.00003 2.03491 R5 2.85030 0.00001 0.00005 -0.00003 0.00002 2.85031 R6 2.05017 0.00004 -0.00001 0.00011 0.00010 2.05027 R7 2.05411 -0.00003 0.00000 -0.00006 -0.00006 2.05404 R8 2.93052 0.00003 -0.00002 0.00004 0.00002 2.93054 R9 2.05017 0.00004 -0.00001 0.00011 0.00010 2.05027 R10 2.05411 -0.00003 0.00000 -0.00006 -0.00006 2.05404 R11 2.85030 0.00001 0.00005 -0.00003 0.00002 2.85031 R12 2.03488 0.00001 0.00000 0.00003 0.00003 2.03491 R13 2.48631 -0.00006 0.00000 -0.00011 -0.00011 2.48620 R14 2.03065 0.00001 0.00000 0.00003 0.00003 2.03068 R15 2.02822 0.00000 0.00000 0.00000 0.00000 2.02821 A1 2.02991 -0.00001 0.00004 -0.00015 -0.00011 2.02979 A2 2.12645 0.00000 -0.00001 0.00005 0.00003 2.12648 A3 2.12682 0.00001 -0.00002 0.00010 0.00008 2.12690 A4 2.08936 -0.00002 -0.00002 -0.00007 -0.00008 2.08928 A5 2.18117 0.00000 -0.00003 0.00007 0.00003 2.18121 A6 2.01265 0.00002 0.00005 0.00000 0.00005 2.01270 A7 1.91903 0.00004 0.00004 0.00052 0.00056 1.91959 A8 1.90760 -0.00001 -0.00005 -0.00016 -0.00021 1.90739 A9 1.95555 0.00000 0.00004 -0.00006 -0.00002 1.95553 A10 1.87565 0.00000 0.00003 -0.00019 -0.00016 1.87549 A11 1.91202 -0.00001 0.00000 0.00011 0.00010 1.91212 A12 1.89206 -0.00002 -0.00006 -0.00023 -0.00029 1.89177 A13 1.91202 -0.00001 0.00000 0.00011 0.00010 1.91212 A14 1.89206 -0.00002 -0.00006 -0.00023 -0.00029 1.89177 A15 1.95555 0.00000 0.00004 -0.00006 -0.00002 1.95553 A16 1.87565 0.00000 0.00003 -0.00019 -0.00016 1.87549 A17 1.91903 0.00004 0.00004 0.00052 0.00056 1.91959 A18 1.90760 -0.00001 -0.00005 -0.00016 -0.00021 1.90739 A19 2.01265 0.00002 0.00005 0.00000 0.00005 2.01270 A20 2.18117 0.00000 -0.00003 0.00007 0.00003 2.18121 A21 2.08936 -0.00002 -0.00002 -0.00007 -0.00008 2.08928 A22 2.12682 0.00001 -0.00002 0.00010 0.00008 2.12690 A23 2.12645 0.00000 -0.00001 0.00005 0.00003 2.12648 A24 2.02991 -0.00001 0.00004 -0.00015 -0.00011 2.02979 D1 -0.00221 0.00002 0.00003 0.00035 0.00038 -0.00182 D2 3.13845 0.00002 0.00050 -0.00016 0.00034 3.13879 D3 3.13679 -0.00001 -0.00038 0.00049 0.00011 3.13689 D4 -0.00574 0.00000 0.00009 -0.00003 0.00006 -0.00568 D5 0.02978 0.00000 -0.00045 0.00305 0.00259 0.03237 D6 -2.02516 -0.00001 -0.00048 0.00307 0.00259 -2.02257 D7 2.16047 0.00002 -0.00040 0.00351 0.00311 2.16357 D8 -3.11272 0.00001 0.00000 0.00255 0.00255 -3.11017 D9 1.11553 -0.00001 -0.00003 0.00258 0.00255 1.11808 D10 -0.98203 0.00002 0.00005 0.00301 0.00306 -0.97897 D11 1.01561 0.00000 -0.00061 -0.00025 -0.00085 1.01476 D12 3.05752 -0.00003 -0.00061 -0.00055 -0.00116 3.05636 D13 -1.11908 -0.00005 -0.00069 -0.00094 -0.00163 -1.12070 D14 -3.13288 0.00004 -0.00052 0.00045 -0.00008 -3.13296 D15 -1.09098 0.00002 -0.00053 0.00014 -0.00038 -1.09136 D16 1.01561 0.00000 -0.00061 -0.00025 -0.00085 1.01476 D17 -1.09098 0.00002 -0.00053 0.00014 -0.00038 -1.09136 D18 0.95092 0.00000 -0.00053 -0.00016 -0.00069 0.95023 D19 3.05752 -0.00003 -0.00061 -0.00055 -0.00116 3.05636 D20 -0.98203 0.00002 0.00005 0.00301 0.00306 -0.97897 D21 2.16047 0.00002 -0.00040 0.00351 0.00311 2.16357 D22 -3.11272 0.00001 0.00000 0.00255 0.00255 -3.11017 D23 0.02978 0.00000 -0.00045 0.00305 0.00259 0.03237 D24 1.11553 -0.00001 -0.00003 0.00258 0.00255 1.11808 D25 -2.02516 -0.00001 -0.00048 0.00307 0.00259 -2.02257 D26 -0.00574 0.00000 0.00009 -0.00003 0.00006 -0.00568 D27 3.13845 0.00002 0.00050 -0.00016 0.00034 3.13879 D28 3.13679 -0.00001 -0.00038 0.00049 0.00011 3.13689 D29 -0.00221 0.00002 0.00003 0.00035 0.00038 -0.00182 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.007429 0.001800 NO RMS Displacement 0.002370 0.001200 NO Predicted change in Energy=-2.612842D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.243708 -0.250725 0.045400 2 1 0 -0.310978 -0.168468 1.113412 3 1 0 0.661398 -0.680518 -0.342934 4 6 0 -1.216935 0.149618 -0.744199 5 1 0 -2.111014 0.571556 -0.317411 6 6 0 -1.196162 0.070828 -2.250316 7 1 0 -0.274739 -0.394309 -2.584622 8 1 0 -1.222286 1.076139 -2.662786 9 6 0 -2.408518 -0.718726 -2.808616 10 1 0 -3.329941 -0.248495 -2.481515 11 1 0 -2.382394 -0.664948 -3.893922 12 6 0 -2.387745 -2.164971 -2.380863 13 1 0 -1.493666 -2.707996 -2.636408 14 6 0 -3.360972 -2.775966 -1.740217 15 1 0 -4.266078 -2.266577 -1.464448 16 1 0 -3.293701 -3.810316 -1.461768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073285 0.000000 3 H 1.074590 1.824460 0.000000 4 C 1.315641 2.091089 2.092433 0.000000 5 H 2.072344 2.415578 3.042139 1.076827 0.000000 6 C 2.506168 3.486471 2.766434 1.508320 2.196316 7 H 2.634121 3.705100 2.446106 2.137931 3.073279 8 H 3.170561 4.079117 3.466385 2.130598 2.558363 9 C 3.612594 4.481602 3.937694 2.536870 2.821248 10 H 3.988752 4.695108 4.548732 2.764337 2.615648 11 H 4.501535 5.441567 4.677011 3.455803 3.793946 12 C 3.761381 4.528680 3.956517 3.067049 3.438458 13 H 3.846124 4.680716 3.743660 3.438458 4.063783 14 C 4.391196 4.923891 4.745815 3.761381 3.846124 15 H 4.745815 5.166259 5.296546 3.956517 3.743660 16 H 4.923891 5.365748 5.166259 4.528680 4.680716 6 7 8 9 10 6 C 0.000000 7 H 1.084958 0.000000 8 H 1.086952 1.751050 0.000000 9 C 1.550775 2.169893 2.156375 0.000000 10 H 2.169893 3.060418 2.495942 1.084958 0.000000 11 H 2.156375 2.495942 2.427536 1.086952 1.751050 12 C 2.536870 2.764337 3.455803 1.508320 2.137931 13 H 2.821248 2.615648 3.793946 2.196316 3.073279 14 C 3.612594 3.988752 4.501535 2.506168 2.634121 15 H 3.937694 4.548732 4.677011 2.766434 2.446106 16 H 4.481602 4.695108 5.441567 3.486471 3.705100 11 12 13 14 15 11 H 0.000000 12 C 2.130598 0.000000 13 H 2.558363 1.076827 0.000000 14 C 3.170561 1.315641 2.072344 0.000000 15 H 3.466385 2.092433 3.042139 1.074590 0.000000 16 H 4.079117 2.091089 2.415578 1.073285 1.824460 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 -0.128774 2.191818 -0.985773 2 1 0 0.377651 2.656161 -1.810309 3 1 0 -1.186657 2.367529 -0.916842 4 6 0 0.509936 1.446258 -0.109930 5 1 0 1.570143 1.289664 -0.214794 6 6 0 -0.128774 0.764619 1.074320 7 1 0 -1.197251 0.952959 1.078731 8 1 0 0.279547 1.181138 1.991517 9 6 0 0.128774 -0.764619 1.074320 10 1 0 1.197251 -0.952959 1.078731 11 1 0 -0.279547 -1.181138 1.991517 12 6 0 -0.509936 -1.446258 -0.109930 13 1 0 -1.570143 -1.289664 -0.214794 14 6 0 0.128774 -2.191818 -0.985773 15 1 0 1.186657 -2.367529 -0.916842 16 1 0 -0.377651 -2.656161 -1.810309 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7465715 2.1856920 1.7834901 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 218.7312862327 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 5.66D+00 NAtFMM= 60 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: Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (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 integrals in memory in canonical form, NReq= 4495620. SCF Done: E(RHF) = -231.691667002 A.U. after 8 cycles Convg = 0.5483D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000017611 -0.000001448 0.000018367 2 1 0.000000309 0.000001185 0.000000585 3 1 -0.000004232 -0.000008982 -0.000000236 4 6 0.000000477 0.000002806 -0.000018358 5 1 -0.000003681 -0.000009570 -0.000003055 6 6 0.000002146 0.000029579 0.000016476 7 1 -0.000014410 -0.000005081 0.000004742 8 1 -0.000003902 0.000006884 -0.000007650 9 6 -0.000002146 -0.000025394 -0.000022396 10 1 0.000014410 -0.000002777 0.000006371 11 1 0.000003902 0.000004918 -0.000009040 12 6 -0.000000477 0.000016373 -0.000008765 13 1 0.000003681 0.000006070 0.000008005 14 6 -0.000017611 -0.000016834 0.000007488 15 1 0.000004232 0.000003217 0.000008390 16 1 -0.000000309 -0.000000947 -0.000000922 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029579 RMS 0.000010681 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000024172 RMS 0.000007096 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 6 7 8 Trust test= 7.86D-01 RLast= 1.00D-02 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00173 0.00237 0.00304 0.01262 0.01674 Eigenvalues --- 0.02681 0.02681 0.02793 0.04005 0.04342 Eigenvalues --- 0.04880 0.05217 0.05340 0.09093 0.09108 Eigenvalues --- 0.12705 0.12793 0.14946 0.16000 0.16000 Eigenvalues --- 0.16000 0.16025 0.16220 0.20998 0.21961 Eigenvalues --- 0.22000 0.22417 0.26853 0.27597 0.28519 Eigenvalues --- 0.36830 0.37221 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37236 0.37351 0.37935 Eigenvalues --- 0.53930 0.624141000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.17343815D-08. Quartic linear search produced a step of -0.17627. Iteration 1 RMS(Cart)= 0.00051442 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02821 0.00000 0.00000 0.00000 0.00000 2.02822 R2 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R3 2.48620 0.00002 0.00002 0.00000 0.00002 2.48622 R4 2.03491 0.00000 -0.00001 0.00000 0.00000 2.03490 R5 2.85031 0.00000 0.00000 0.00000 0.00000 2.85031 R6 2.05027 -0.00001 -0.00002 0.00000 -0.00002 2.05025 R7 2.05404 0.00001 0.00001 0.00000 0.00002 2.05406 R8 2.93054 0.00001 0.00000 0.00004 0.00004 2.93058 R9 2.05027 -0.00001 -0.00002 0.00000 -0.00002 2.05025 R10 2.05404 0.00001 0.00001 0.00000 0.00002 2.05406 R11 2.85031 0.00000 0.00000 0.00000 0.00000 2.85031 R12 2.03491 0.00000 -0.00001 0.00000 0.00000 2.03490 R13 2.48620 0.00002 0.00002 0.00000 0.00002 2.48622 R14 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R15 2.02821 0.00000 0.00000 0.00000 0.00000 2.02822 A1 2.02979 0.00000 0.00002 -0.00001 0.00001 2.02981 A2 2.12648 0.00000 -0.00001 0.00000 0.00000 2.12648 A3 2.12690 0.00000 -0.00001 0.00000 -0.00001 2.12689 A4 2.08928 0.00000 0.00001 -0.00003 -0.00001 2.08926 A5 2.18121 0.00001 -0.00001 0.00004 0.00003 2.18124 A6 2.01270 -0.00001 -0.00001 -0.00001 -0.00002 2.01269 A7 1.91959 0.00000 -0.00010 0.00007 -0.00003 1.91956 A8 1.90739 0.00001 0.00004 0.00007 0.00011 1.90750 A9 1.95553 0.00000 0.00000 -0.00003 -0.00002 1.95551 A10 1.87549 0.00000 0.00003 0.00002 0.00005 1.87554 A11 1.91212 -0.00001 -0.00002 -0.00009 -0.00011 1.91201 A12 1.89177 0.00000 0.00005 -0.00005 0.00000 1.89177 A13 1.91212 -0.00001 -0.00002 -0.00009 -0.00011 1.91201 A14 1.89177 0.00000 0.00005 -0.00005 0.00000 1.89177 A15 1.95553 0.00000 0.00000 -0.00003 -0.00002 1.95551 A16 1.87549 0.00000 0.00003 0.00002 0.00005 1.87554 A17 1.91959 0.00000 -0.00010 0.00007 -0.00003 1.91956 A18 1.90739 0.00001 0.00004 0.00007 0.00011 1.90750 A19 2.01270 -0.00001 -0.00001 -0.00001 -0.00002 2.01269 A20 2.18121 0.00001 -0.00001 0.00004 0.00003 2.18124 A21 2.08928 0.00000 0.00001 -0.00003 -0.00001 2.08926 A22 2.12690 0.00000 -0.00001 0.00000 -0.00001 2.12689 A23 2.12648 0.00000 -0.00001 0.00000 0.00000 2.12648 A24 2.02979 0.00000 0.00002 -0.00001 0.00001 2.02981 D1 -0.00182 0.00000 -0.00007 -0.00007 -0.00013 -0.00195 D2 3.13879 0.00000 -0.00006 0.00012 0.00006 3.13885 D3 3.13689 -0.00001 -0.00002 -0.00025 -0.00027 3.13663 D4 -0.00568 -0.00001 -0.00001 -0.00007 -0.00008 -0.00576 D5 0.03237 0.00000 -0.00046 0.00014 -0.00031 0.03206 D6 -2.02257 -0.00001 -0.00046 0.00003 -0.00043 -2.02299 D7 2.16357 -0.00001 -0.00055 0.00006 -0.00049 2.16308 D8 -3.11017 0.00001 -0.00045 0.00032 -0.00013 -3.11030 D9 1.11808 0.00000 -0.00045 0.00021 -0.00024 1.11784 D10 -0.97897 0.00000 -0.00054 0.00024 -0.00030 -0.97927 D11 1.01476 0.00001 0.00015 0.00040 0.00055 1.01531 D12 3.05636 0.00001 0.00020 0.00035 0.00056 3.05692 D13 -1.12070 0.00001 0.00029 0.00040 0.00068 -1.12002 D14 -3.13296 0.00000 0.00001 0.00040 0.00042 -3.13254 D15 -1.09136 0.00000 0.00007 0.00036 0.00042 -1.09094 D16 1.01476 0.00001 0.00015 0.00040 0.00055 1.01531 D17 -1.09136 0.00000 0.00007 0.00036 0.00042 -1.09094 D18 0.95023 0.00000 0.00012 0.00031 0.00043 0.95066 D19 3.05636 0.00001 0.00020 0.00035 0.00056 3.05692 D20 -0.97897 0.00000 -0.00054 0.00024 -0.00030 -0.97927 D21 2.16357 -0.00001 -0.00055 0.00006 -0.00049 2.16308 D22 -3.11017 0.00001 -0.00045 0.00032 -0.00013 -3.11030 D23 0.03237 0.00000 -0.00046 0.00014 -0.00031 0.03206 D24 1.11808 0.00000 -0.00045 0.00021 -0.00024 1.11784 D25 -2.02257 -0.00001 -0.00046 0.00003 -0.00043 -2.02299 D26 -0.00568 -0.00001 -0.00001 -0.00007 -0.00008 -0.00576 D27 3.13879 0.00000 -0.00006 0.00012 0.00006 3.13885 D28 3.13689 -0.00001 -0.00002 -0.00025 -0.00027 3.13663 D29 -0.00182 0.00000 -0.00007 -0.00007 -0.00013 -0.00195 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001558 0.001800 YES RMS Displacement 0.000514 0.001200 YES Predicted change in Energy=-2.070562D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0733 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0746 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3156 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0768 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5083 -DE/DX = 0.0 ! ! R6 R(6,7) 1.085 -DE/DX = 0.0 ! ! R7 R(6,8) 1.087 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5508 -DE/DX = 0.0 ! ! R9 R(9,10) 1.085 -DE/DX = 0.0 ! ! R10 R(9,11) 1.087 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5083 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0768 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3156 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0746 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0733 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.2985 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8386 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.8627 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.7068 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.9739 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.3193 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.9847 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.2855 -DE/DX = 0.0 ! ! A9 A(4,6,9) 112.0439 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.4576 -DE/DX = 0.0 ! ! A11 A(7,6,9) 109.5564 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.3903 -DE/DX = 0.0 ! ! A13 A(6,9,10) 109.5564 -DE/DX = 0.0 ! ! A14 A(6,9,11) 108.3903 -DE/DX = 0.0 ! ! A15 A(6,9,12) 112.0439 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.4576 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.9847 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.2855 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.3193 -DE/DX = 0.0 ! ! A20 A(9,12,14) 124.9739 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.7068 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.8627 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.8386 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.2985 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -0.1044 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 179.8392 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 179.7308 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -0.3257 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 1.8548 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -115.8846 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) 123.9636 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) -178.1995 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) 64.0611 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) -56.0906 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) 58.1415 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) 175.1164 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) -64.2115 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) -179.5055 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -62.5305 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) 58.1415 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -62.5305 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 54.4444 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) 175.1164 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) -56.0906 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) 123.9636 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -178.1995 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) 1.8548 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) 64.0611 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) -115.8846 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) -0.3257 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) 179.8392 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 179.7308 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) -0.1044 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.243708 -0.250725 0.045400 2 1 0 -0.310978 -0.168468 1.113412 3 1 0 0.661398 -0.680518 -0.342934 4 6 0 -1.216935 0.149618 -0.744199 5 1 0 -2.111014 0.571556 -0.317411 6 6 0 -1.196162 0.070828 -2.250316 7 1 0 -0.274739 -0.394309 -2.584622 8 1 0 -1.222286 1.076139 -2.662786 9 6 0 -2.408518 -0.718726 -2.808616 10 1 0 -3.329941 -0.248495 -2.481515 11 1 0 -2.382394 -0.664948 -3.893922 12 6 0 -2.387745 -2.164971 -2.380863 13 1 0 -1.493666 -2.707996 -2.636408 14 6 0 -3.360972 -2.775966 -1.740217 15 1 0 -4.266078 -2.266577 -1.464448 16 1 0 -3.293701 -3.810316 -1.461768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073285 0.000000 3 H 1.074590 1.824460 0.000000 4 C 1.315641 2.091089 2.092433 0.000000 5 H 2.072344 2.415578 3.042139 1.076827 0.000000 6 C 2.506168 3.486471 2.766434 1.508320 2.196316 7 H 2.634121 3.705100 2.446106 2.137931 3.073279 8 H 3.170561 4.079117 3.466385 2.130598 2.558363 9 C 3.612594 4.481602 3.937694 2.536870 2.821248 10 H 3.988752 4.695108 4.548732 2.764337 2.615648 11 H 4.501535 5.441567 4.677011 3.455803 3.793946 12 C 3.761381 4.528680 3.956517 3.067049 3.438458 13 H 3.846124 4.680716 3.743660 3.438458 4.063783 14 C 4.391196 4.923891 4.745815 3.761381 3.846124 15 H 4.745815 5.166259 5.296546 3.956517 3.743660 16 H 4.923891 5.365748 5.166259 4.528680 4.680716 6 7 8 9 10 6 C 0.000000 7 H 1.084958 0.000000 8 H 1.086952 1.751050 0.000000 9 C 1.550775 2.169893 2.156375 0.000000 10 H 2.169893 3.060418 2.495942 1.084958 0.000000 11 H 2.156375 2.495942 2.427536 1.086952 1.751050 12 C 2.536870 2.764337 3.455803 1.508320 2.137931 13 H 2.821248 2.615648 3.793946 2.196316 3.073279 14 C 3.612594 3.988752 4.501535 2.506168 2.634121 15 H 3.937694 4.548732 4.677011 2.766434 2.446106 16 H 4.481602 4.695108 5.441567 3.486471 3.705100 11 12 13 14 15 11 H 0.000000 12 C 2.130598 0.000000 13 H 2.558363 1.076827 0.000000 14 C 3.170561 1.315641 2.072344 0.000000 15 H 3.466385 2.092433 3.042139 1.074590 0.000000 16 H 4.079117 2.091089 2.415578 1.073285 1.824460 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 -0.128774 2.191818 -0.985773 2 1 0 0.377651 2.656161 -1.810309 3 1 0 -1.186657 2.367529 -0.916842 4 6 0 0.509936 1.446258 -0.109930 5 1 0 1.570143 1.289664 -0.214794 6 6 0 -0.128774 0.764619 1.074320 7 1 0 -1.197251 0.952959 1.078731 8 1 0 0.279547 1.181138 1.991517 9 6 0 0.128774 -0.764619 1.074320 10 1 0 1.197251 -0.952959 1.078731 11 1 0 -0.279547 -1.181138 1.991517 12 6 0 -0.509936 -1.446258 -0.109930 13 1 0 -1.570143 -1.289664 -0.214794 14 6 0 0.128774 -2.191818 -0.985773 15 1 0 1.186657 -2.367529 -0.916842 16 1 0 -0.377651 -2.656161 -1.810309 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7465715 2.1856920 1.7834901 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16997 -11.16968 -11.16879 -11.16861 -11.15426 Alpha occ. eigenvalues -- -11.15426 -1.09908 -1.04819 -0.97733 -0.86486 Alpha occ. eigenvalues -- -0.75867 -0.75498 -0.64666 -0.63625 -0.60000 Alpha occ. eigenvalues -- -0.59899 -0.55353 -0.52381 -0.49999 -0.47375 Alpha occ. eigenvalues -- -0.46622 -0.36012 -0.35781 Alpha virt. eigenvalues -- 0.19004 0.19677 0.28443 0.28764 0.30651 Alpha virt. eigenvalues -- 0.32443 0.33117 0.35712 0.36480 0.37662 Alpha virt. eigenvalues -- 0.38334 0.38903 0.44020 0.50068 0.52802 Alpha virt. eigenvalues -- 0.59280 0.61878 0.84681 0.90492 0.93238 Alpha virt. eigenvalues -- 0.94762 0.94783 1.01702 1.02380 1.05187 Alpha virt. eigenvalues -- 1.08795 1.09195 1.12182 1.12278 1.14996 Alpha virt. eigenvalues -- 1.19763 1.23014 1.27926 1.30674 1.34604 Alpha virt. eigenvalues -- 1.35058 1.37255 1.40326 1.40431 1.44115 Alpha virt. eigenvalues -- 1.46237 1.48694 1.62142 1.62823 1.65853 Alpha virt. eigenvalues -- 1.72966 1.76959 1.97850 2.18666 2.25568 Alpha virt. eigenvalues -- 2.49054 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.187662 0.396374 0.399981 0.549008 -0.040203 -0.078353 2 H 0.396374 0.467190 -0.021818 -0.051147 -0.002165 0.002631 3 H 0.399981 -0.021818 0.472000 -0.055069 0.002328 -0.001965 4 C 0.549008 -0.051147 -0.055069 5.266742 0.398152 0.267072 5 H -0.040203 -0.002165 0.002328 0.398152 0.461012 -0.041259 6 C -0.078353 0.002631 -0.001965 0.267072 -0.041259 5.458647 7 H 0.001955 0.000056 0.002358 -0.050519 0.002267 0.391226 8 H 0.000531 -0.000064 0.000080 -0.048830 -0.000152 0.387695 9 C 0.000850 -0.000071 0.000001 -0.090296 -0.000406 0.248417 10 H 0.000081 0.000001 0.000004 -0.001260 0.001947 -0.041188 11 H -0.000049 0.000001 0.000000 0.003923 -0.000024 -0.045029 12 C 0.000695 0.000006 0.000027 0.001776 0.000186 -0.090296 13 H 0.000059 0.000001 0.000028 0.000186 0.000019 -0.000406 14 C -0.000064 0.000004 0.000000 0.000695 0.000059 0.000850 15 H 0.000000 0.000000 0.000000 0.000027 0.000028 0.000001 16 H 0.000004 0.000000 0.000000 0.000006 0.000001 -0.000071 7 8 9 10 11 12 1 C 0.001955 0.000531 0.000850 0.000081 -0.000049 0.000695 2 H 0.000056 -0.000064 -0.000071 0.000001 0.000001 0.000006 3 H 0.002358 0.000080 0.000001 0.000004 0.000000 0.000027 4 C -0.050519 -0.048830 -0.090296 -0.001260 0.003923 0.001776 5 H 0.002267 -0.000152 -0.000406 0.001947 -0.000024 0.000186 6 C 0.391226 0.387695 0.248417 -0.041188 -0.045029 -0.090296 7 H 0.500987 -0.023228 -0.041188 0.002907 -0.001291 -0.001260 8 H -0.023228 0.503835 -0.045029 -0.001291 -0.001412 0.003923 9 C -0.041188 -0.045029 5.458647 0.391226 0.387695 0.267072 10 H 0.002907 -0.001291 0.391226 0.500987 -0.023228 -0.050519 11 H -0.001291 -0.001412 0.387695 -0.023228 0.503835 -0.048830 12 C -0.001260 0.003923 0.267072 -0.050519 -0.048830 5.266742 13 H 0.001947 -0.000024 -0.041259 0.002267 -0.000152 0.398152 14 C 0.000081 -0.000049 -0.078353 0.001955 0.000531 0.549008 15 H 0.000004 0.000000 -0.001965 0.002358 0.000080 -0.055069 16 H 0.000001 0.000001 0.002631 0.000056 -0.000064 -0.051147 13 14 15 16 1 C 0.000059 -0.000064 0.000000 0.000004 2 H 0.000001 0.000004 0.000000 0.000000 3 H 0.000028 0.000000 0.000000 0.000000 4 C 0.000186 0.000695 0.000027 0.000006 5 H 0.000019 0.000059 0.000028 0.000001 6 C -0.000406 0.000850 0.000001 -0.000071 7 H 0.001947 0.000081 0.000004 0.000001 8 H -0.000024 -0.000049 0.000000 0.000001 9 C -0.041259 -0.078353 -0.001965 0.002631 10 H 0.002267 0.001955 0.002358 0.000056 11 H -0.000152 0.000531 0.000080 -0.000064 12 C 0.398152 0.549008 -0.055069 -0.051147 13 H 0.461012 -0.040203 0.002328 -0.002165 14 C -0.040203 5.187662 0.399981 0.396374 15 H 0.002328 0.399981 0.472000 -0.021818 16 H -0.002165 0.396374 -0.021818 0.467190 Mulliken atomic charges: 1 1 C -0.418531 2 H 0.209002 3 H 0.202045 4 C -0.190467 5 H 0.218211 6 C -0.457973 7 H 0.213698 8 H 0.224014 9 C -0.457973 10 H 0.213698 11 H 0.224014 12 C -0.190467 13 H 0.218211 14 C -0.418531 15 H 0.202045 16 H 0.209002 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.007484 2 H 0.000000 3 H 0.000000 4 C 0.027744 5 H 0.000000 6 C -0.020260 7 H 0.000000 8 H 0.000000 9 C -0.020260 10 H 0.000000 11 H 0.000000 12 C 0.027744 13 H 0.000000 14 C -0.007484 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 735.9548 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.3808 Tot= 0.3808 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.4072 YY= -41.6916 ZZ= -38.3933 XY= -0.7707 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4235 YY= -2.8609 ZZ= 0.4374 XY= -0.7707 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.2436 XYY= 0.0000 XXY= 0.0000 XXZ= -0.8910 XZZ= 0.0000 YZZ= 0.0000 YYZ= -8.1997 XYZ= -0.5203 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -93.7576 YYYY= -710.8808 ZZZZ= -250.2205 XXXY= -10.9620 XXXZ= 0.0000 YYYX= -18.3781 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -121.4243 XXZZ= -59.5004 YYZZ= -136.8543 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 1.6685 N-N= 2.187312862327D+02 E-N=-9.757136441991D+02 KE= 2.312793847656D+02 Symmetry A KE= 1.166991076612D+02 Symmetry B KE= 1.145802771044D+02 Final structure in terms of initial Z-matrix: C H,1,B1 H,1,B2,2,A1 C,1,B3,3,A2,2,D1,0 H,4,B4,1,A3,3,D2,0 C,4,B5,1,A4,3,D3,0 H,6,B6,4,A5,1,D4,0 H,6,B7,4,A6,1,D5,0 C,6,B8,4,A7,1,D6,0 H,9,B9,6,A8,4,D7,0 H,9,B10,6,A9,4,D8,0 C,9,B11,6,A10,4,D9,0 H,12,B12,9,A11,6,D10,0 C,12,B13,9,A12,6,D11,0 H,14,B14,12,A13,9,D12,0 H,14,B15,12,A14,9,D13,0 Variables: B1=1.07328493 B2=1.07458977 B3=1.31564091 B4=1.07682729 B5=1.50832004 B6=1.08495788 B7=1.0869518 B8=1.55077466 B9=1.08495788 B10=1.0869518 B11=1.50832004 B12=1.07682729 B13=1.31564091 B14=1.07458977 B15=1.07328493 A1=116.29852293 A2=121.86267337 A3=119.70677525 A4=124.97390384 A5=109.98466859 A6=109.28547868 A7=112.04388743 A8=109.55640659 A9=108.39034528 A10=112.04388743 A11=115.31929902 A12=124.97390384 A13=121.86267337 A14=121.83861282 D1=-179.84377695 D2=179.73078234 D3=-0.32567215 D4=1.8547535 D5=-115.884641 D6=123.9636113 D7=58.14148209 D8=175.11644031 D9=-64.21152882 D10=-56.09063447 D11=123.9636113 D12=-0.32567215 D13=179.83918657 1|1|UNPC-UNK|FOpt|RHF|3-21G|C6H10|PCUSER|13-Feb-2012|0||# OPT HF/3-21G GEOM=CONNECTIVITY||gauche2||0,1|C,1.5586319428,0.6934833434,1.6976884 72|H,1.4913618153,0.775740628,2.7657001805|H,2.4637382723,0.2636898873 ,1.3093544733|C,0.5854051536,1.0938262097,0.9080897092|H,-0.3086739724 ,1.5157644437,1.3348773214|C,0.6061779847,1.0150364001,-0.5980278196|H ,1.5276012865,0.5498993122,-0.9323333494|H,0.5800536253,2.0203476033,- 1.0104973549|C,-0.6061781988,0.2254822199,-1.1563276679|H,-1.527601501 5,0.6957135993,-0.8292265427|H,-0.5800540221,0.2792601112,-2.241633929 1|C,-0.5854051317,-1.220762908,-0.7285743924|H,0.3086740152,-1.7637877 223,-0.9841199906|C,-1.5586317464,-1.8317572042,-0.0879286817|H,-2.463 7380896,-1.3223684281,0.1878407139|H,-1.4913614546,-2.8661078009,0.190 5207591||Version=IA32W-G03RevC.01|State=1-A|HF=-231.691667|RMSD=5.483e -009|RMSF=1.068e-005|Dipole=0.,0.0864933,-0.1223197|PG=C02 [X(C6H10)]| |@ HAPPINESS IS NOT HAVING WHAT YOU WANT -- HAPPINESS IS WANTING WHAT YOU HAVE! -- FROM MRS. SEVERN'S DESK Job cpu time: 0 days 0 hours 0 minutes 31.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Mon Feb 13 19:20:19 2012.