Entering Link 1 = C:\G03W\l1.exe PID= 2896. 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 22-Oct-2012 ****************************************** %mem=500MB %chk=C:\Users\user\Desktop\hexadiene 7.chk 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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.59482 -0.56502 -0.66762 C 0.39498 0.60797 -1.64524 C 1.06523 1.77035 -1.45497 C -0.43073 -0.46019 0.47643 C -0.23089 -1.63318 1.45406 C 0.61522 -1.50303 2.50465 H 0.45614 -1.49002 -1.18728 H 1.58491 -0.52787 -0.26359 H -0.27307 0.50521 -2.47473 H 0.92638 2.58535 -2.13423 H 1.73328 1.87311 -0.62548 H -1.42082 -0.49734 0.0724 H -0.29205 0.46481 0.99609 H -0.76009 -2.55094 1.30383 H 1.14441 -0.58527 2.65488 H 0.75407 -2.31803 3.18391 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,4) 1.54 estimate D2E/DX2 ! ! R3 R(1,7) 1.07 estimate D2E/DX2 ! ! R4 R(1,8) 1.07 estimate D2E/DX2 ! ! R5 R(2,3) 1.3552 estimate D2E/DX2 ! ! R6 R(2,9) 1.07 estimate D2E/DX2 ! ! R7 R(3,10) 1.07 estimate D2E/DX2 ! ! R8 R(3,11) 1.07 estimate D2E/DX2 ! ! R9 R(4,5) 1.54 estimate D2E/DX2 ! ! R10 R(4,12) 1.07 estimate D2E/DX2 ! ! R11 R(4,13) 1.07 estimate D2E/DX2 ! ! R12 R(5,6) 1.3552 estimate D2E/DX2 ! ! R13 R(5,14) 1.07 estimate D2E/DX2 ! ! R14 R(6,15) 1.07 estimate D2E/DX2 ! ! R15 R(6,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,7) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,8) 109.4712 estimate D2E/DX2 ! ! A4 A(4,1,7) 109.4712 estimate D2E/DX2 ! ! A5 A(4,1,8) 109.4712 estimate D2E/DX2 ! ! A6 A(7,1,8) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 120.0 estimate D2E/DX2 ! ! A8 A(1,2,9) 120.0 estimate D2E/DX2 ! ! A9 A(3,2,9) 120.0 estimate D2E/DX2 ! ! A10 A(2,3,10) 120.0 estimate D2E/DX2 ! ! A11 A(2,3,11) 120.0 estimate D2E/DX2 ! ! A12 A(10,3,11) 120.0 estimate D2E/DX2 ! ! A13 A(1,4,5) 109.4712 estimate D2E/DX2 ! ! A14 A(1,4,12) 109.4712 estimate D2E/DX2 ! ! A15 A(1,4,13) 109.4712 estimate D2E/DX2 ! ! A16 A(5,4,12) 109.4712 estimate D2E/DX2 ! ! A17 A(5,4,13) 109.4712 estimate D2E/DX2 ! ! A18 A(12,4,13) 109.4712 estimate D2E/DX2 ! ! A19 A(4,5,6) 120.0 estimate D2E/DX2 ! ! A20 A(4,5,14) 120.0 estimate D2E/DX2 ! ! A21 A(6,5,14) 120.0 estimate D2E/DX2 ! ! A22 A(5,6,15) 120.0 estimate D2E/DX2 ! ! A23 A(5,6,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,6,16) 120.0 estimate D2E/DX2 ! ! D1 D(4,1,2,3) 90.0 estimate D2E/DX2 ! ! D2 D(4,1,2,9) -90.0 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -150.0 estimate D2E/DX2 ! ! D4 D(7,1,2,9) 30.0 estimate D2E/DX2 ! ! D5 D(8,1,2,3) -30.0 estimate D2E/DX2 ! ! D6 D(8,1,2,9) 150.0 estimate D2E/DX2 ! ! D7 D(2,1,4,5) 180.0 estimate D2E/DX2 ! ! D8 D(2,1,4,12) 60.0 estimate D2E/DX2 ! ! D9 D(2,1,4,13) -60.0 estimate D2E/DX2 ! ! D10 D(7,1,4,5) 60.0 estimate D2E/DX2 ! ! D11 D(7,1,4,12) -60.0 estimate D2E/DX2 ! ! D12 D(7,1,4,13) 180.0 estimate D2E/DX2 ! ! D13 D(8,1,4,5) -60.0 estimate D2E/DX2 ! ! D14 D(8,1,4,12) 180.0 estimate D2E/DX2 ! ! D15 D(8,1,4,13) 60.0 estimate D2E/DX2 ! ! D16 D(1,2,3,10) -180.0 estimate D2E/DX2 ! ! D17 D(1,2,3,11) -0.0001 estimate D2E/DX2 ! ! D18 D(9,2,3,10) 0.0 estimate D2E/DX2 ! ! D19 D(9,2,3,11) 179.9999 estimate D2E/DX2 ! ! D20 D(1,4,5,6) 90.0 estimate D2E/DX2 ! ! D21 D(1,4,5,14) -90.0 estimate D2E/DX2 ! ! D22 D(12,4,5,6) -150.0 estimate D2E/DX2 ! ! D23 D(12,4,5,14) 30.0 estimate D2E/DX2 ! ! D24 D(13,4,5,6) -30.0 estimate D2E/DX2 ! ! D25 D(13,4,5,14) 150.0 estimate D2E/DX2 ! ! D26 D(4,5,6,15) 0.0001 estimate D2E/DX2 ! ! D27 D(4,5,6,16) 179.9999 estimate D2E/DX2 ! ! D28 D(14,5,6,15) -179.9999 estimate D2E/DX2 ! ! D29 D(14,5,6,16) -0.0001 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.594822 -0.565025 -0.667617 2 6 0 0.394981 0.607966 -1.645245 3 6 0 1.065230 1.770347 -1.454973 4 6 0 -0.430731 -0.460187 0.476433 5 6 0 -0.230890 -1.633178 1.454061 6 6 0 0.615220 -1.503028 2.504645 7 1 0 0.456142 -1.490023 -1.187276 8 1 0 1.584913 -0.527868 -0.263588 9 1 0 -0.273066 0.505206 -2.474735 10 1 0 0.926378 2.585347 -2.134234 11 1 0 1.733275 1.873108 -0.625482 12 1 0 -1.420822 -0.497344 0.072404 13 1 0 -0.292051 0.464811 0.996092 14 1 0 -0.760085 -2.550938 1.303832 15 1 0 1.144414 -0.585267 2.654875 16 1 0 0.754070 -2.318027 3.183907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 C 2.509019 1.355200 0.000000 4 C 1.540000 2.514809 3.308098 0.000000 5 C 2.514809 3.875582 4.661157 1.540000 0.000000 6 C 3.308098 4.661157 5.157138 2.509019 1.355200 7 H 1.070000 2.148263 3.327561 2.148263 2.732978 8 H 1.070000 2.148263 2.640315 2.148263 2.732978 9 H 2.272510 1.070000 2.105120 3.109057 4.473243 10 H 3.490808 2.105120 1.070000 4.234691 5.657834 11 H 2.691159 2.105120 1.070000 3.367700 4.525094 12 H 2.148263 2.732978 3.695370 1.070000 2.148263 13 H 2.148263 2.732978 3.091012 1.070000 2.148263 14 H 3.109057 4.473243 5.442084 2.272510 1.070000 15 H 3.367702 4.525095 4.737726 2.691159 2.105120 16 H 4.234691 5.657834 6.191190 3.490808 2.105120 6 7 8 9 10 6 C 0.000000 7 H 3.695370 0.000000 8 H 3.091012 1.747303 0.000000 9 H 5.442084 2.483995 3.067328 0.000000 10 H 6.191190 4.210284 3.691219 2.425200 0.000000 11 H 4.737725 3.641061 2.432624 3.052261 1.853294 12 H 3.327561 2.468846 3.024610 2.968226 4.458877 13 H 2.640315 3.024610 2.468846 3.471114 3.972428 14 H 2.105120 2.968226 3.471114 4.884134 6.406706 15 H 1.070000 4.006798 2.952077 5.432429 5.747687 16 H 1.070000 4.458878 3.972429 6.406706 7.235703 11 12 13 14 15 11 H 0.000000 12 H 4.006796 0.000000 13 H 2.952075 1.747303 0.000000 14 H 5.432428 2.483995 3.067328 0.000000 15 H 4.141390 3.641061 2.432624 3.052261 0.000000 16 H 5.747686 4.210284 3.691218 2.425200 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.479485 -0.408222 -0.602490 2 6 0 -1.935208 -0.408222 -0.100026 3 6 0 -2.575726 0.765416 0.121058 4 6 0 0.479484 -0.408222 0.602490 5 6 0 1.935207 -0.408222 0.100026 6 6 0 2.575726 0.765416 -0.121059 7 1 0 -0.306911 -1.281874 -1.195661 8 1 0 -0.306911 0.465429 -1.195661 9 1 0 -2.440930 -1.334869 0.074532 10 1 0 -3.587169 0.765416 0.470174 11 1 0 -2.070003 1.692063 -0.053498 12 1 0 0.306911 -1.281873 1.195662 13 1 0 0.306911 0.465430 1.195661 14 1 0 2.440929 -1.334869 -0.074531 15 1 0 2.070004 1.692063 0.053500 16 1 0 3.587170 0.765416 -0.470173 --------------------------------------------------------------------- Rotational constants (GHZ): 9.7446143 1.5936742 1.4954342 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.4362346314 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4495564. SCF Done: E(RHF) = -231.682884863 A.U. after 12 cycles Convg = 0.1447D-08 -V/T = 2.0024 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17709 -11.17682 -11.16494 -11.16472 -11.16031 Alpha occ. eigenvalues -- -11.16031 -1.09434 -1.04064 -0.96685 -0.86299 Alpha occ. eigenvalues -- -0.76074 -0.75498 -0.65954 -0.64316 -0.58841 Alpha occ. eigenvalues -- -0.58322 -0.54033 -0.52932 -0.51487 -0.48632 Alpha occ. eigenvalues -- -0.45904 -0.36301 -0.34214 Alpha virt. eigenvalues -- 0.16938 0.18966 0.27633 0.29467 0.29821 Alpha virt. eigenvalues -- 0.32845 0.34702 0.35169 0.37014 0.37669 Alpha virt. eigenvalues -- 0.38431 0.39050 0.44194 0.50029 0.51956 Alpha virt. eigenvalues -- 0.55806 0.57889 0.85449 0.90513 0.93624 Alpha virt. eigenvalues -- 0.94534 0.98629 0.98914 1.01209 1.04162 Alpha virt. eigenvalues -- 1.08105 1.09102 1.09671 1.10273 1.12697 Alpha virt. eigenvalues -- 1.18314 1.22957 1.27074 1.30699 1.34579 Alpha virt. eigenvalues -- 1.34972 1.37236 1.38949 1.40036 1.40290 Alpha virt. eigenvalues -- 1.45067 1.46451 1.62895 1.64315 1.74896 Alpha virt. eigenvalues -- 1.75298 1.83262 1.98743 2.16933 2.25778 Alpha virt. eigenvalues -- 2.52063 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.465607 0.272101 -0.089702 0.228290 -0.089798 -0.000082 2 C 0.272101 5.308190 0.526405 -0.089798 0.005610 -0.000032 3 C -0.089702 0.526405 5.223073 -0.000082 -0.000032 -0.000003 4 C 0.228290 -0.089798 -0.000082 5.465607 0.272101 -0.089702 5 C -0.089798 0.005610 -0.000032 0.272101 5.308190 0.526405 6 C -0.000082 -0.000032 -0.000003 -0.089702 0.526405 5.223073 7 H 0.386533 -0.042695 0.002638 -0.046543 0.000140 0.000384 8 H 0.391887 -0.043478 -0.000172 -0.045111 -0.000672 0.002427 9 H -0.030577 0.399335 -0.039494 0.001050 -0.000047 0.000000 10 H 0.002488 -0.050294 0.394232 -0.000052 0.000001 0.000000 11 H -0.001864 -0.054391 0.400249 0.000286 -0.000012 0.000000 12 H -0.046543 0.000140 0.000384 0.386533 -0.042695 0.002638 13 H -0.045111 -0.000672 0.002427 0.391887 -0.043478 -0.000172 14 H 0.001050 -0.000047 0.000000 -0.030577 0.399335 -0.039494 15 H 0.000286 -0.000012 0.000000 -0.001864 -0.054391 0.400249 16 H -0.000052 0.000001 0.000000 0.002488 -0.050294 0.394232 7 8 9 10 11 12 1 C 0.386533 0.391887 -0.030577 0.002488 -0.001864 -0.046543 2 C -0.042695 -0.043478 0.399335 -0.050294 -0.054391 0.000140 3 C 0.002638 -0.000172 -0.039494 0.394232 0.400249 0.000384 4 C -0.046543 -0.045111 0.001050 -0.000052 0.000286 0.386533 5 C 0.000140 -0.000672 -0.000047 0.000001 -0.000012 -0.042695 6 C 0.000384 0.002427 0.000000 0.000000 0.000000 0.002638 7 H 0.498327 -0.021040 -0.001220 -0.000053 0.000056 -0.000972 8 H -0.021040 0.477211 0.001545 0.000048 0.001525 0.003062 9 H -0.001220 0.001545 0.445118 -0.001327 0.001986 0.000375 10 H -0.000053 0.000048 -0.001327 0.462834 -0.018955 -0.000002 11 H 0.000056 0.001525 0.001986 -0.018955 0.464464 0.000007 12 H -0.000972 0.003062 0.000375 -0.000002 0.000007 0.498327 13 H 0.003062 -0.000947 0.000086 -0.000018 0.000377 -0.021040 14 H 0.000375 0.000086 0.000001 0.000000 0.000000 -0.001220 15 H 0.000007 0.000377 0.000000 0.000000 0.000011 0.000056 16 H -0.000002 -0.000018 0.000000 0.000000 0.000000 -0.000053 13 14 15 16 1 C -0.045111 0.001050 0.000286 -0.000052 2 C -0.000672 -0.000047 -0.000012 0.000001 3 C 0.002427 0.000000 0.000000 0.000000 4 C 0.391887 -0.030577 -0.001864 0.002488 5 C -0.043478 0.399335 -0.054391 -0.050294 6 C -0.000172 -0.039494 0.400249 0.394232 7 H 0.003062 0.000375 0.000007 -0.000002 8 H -0.000947 0.000086 0.000377 -0.000018 9 H 0.000086 0.000001 0.000000 0.000000 10 H -0.000018 0.000000 0.000000 0.000000 11 H 0.000377 0.000000 0.000011 0.000000 12 H -0.021040 -0.001220 0.000056 -0.000053 13 H 0.477211 0.001545 0.001525 0.000048 14 H 0.001545 0.445118 0.001986 -0.001327 15 H 0.001525 0.001986 0.464464 -0.018955 16 H 0.000048 -0.001327 -0.018955 0.462834 Mulliken atomic charges: 1 1 C -0.444512 2 C -0.230364 3 C -0.419924 4 C -0.444512 5 C -0.230364 6 C -0.419924 7 H 0.221002 8 H 0.233269 9 H 0.223168 10 H 0.211098 11 H 0.206262 12 H 0.221002 13 H 0.233269 14 H 0.223168 15 H 0.206262 16 H 0.211098 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.009759 2 C -0.007196 3 C -0.002563 4 C 0.009759 5 C -0.007196 6 C -0.002563 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 836.7638 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.3465 Z= 0.0000 Tot= 0.3465 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.0464 YY= -35.8416 ZZ= -42.1536 XY= 0.0000 XZ= -1.9023 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0325 YY= 3.1723 ZZ= -3.1398 XY= 0.0000 XZ= -1.9023 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.1214 ZZZ= 0.0000 XYY= 0.0000 XXY= -2.1444 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.9891 YYZ= 0.0000 XYZ= -0.3484 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -869.2845 YYYY= -145.8787 ZZZZ= -96.6063 XXXY= 0.0000 XXXZ= -37.9300 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -0.7742 ZZZY= 0.0000 XXYY= -167.2788 XXZZ= -187.6422 YYZZ= -41.4197 XXYZ= 0.0000 YYXZ= -0.9829 ZZXY= 0.0000 N-N= 2.144362346314D+02 E-N=-9.669756338795D+02 KE= 2.311256365643D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.015635062 0.021535488 -0.016808009 2 6 0.037720692 0.032462311 0.020004880 3 6 -0.030261444 -0.043466032 -0.013576090 4 6 0.006426665 -0.029384641 0.009272674 5 6 0.030521806 0.025706977 0.035838785 6 6 -0.035193109 -0.012326516 -0.039985792 7 1 0.001044918 -0.010166405 -0.003381646 8 1 0.007638344 -0.001169269 0.002928013 9 1 -0.003307349 -0.002878424 -0.000596545 10 1 0.002419408 0.004941146 0.002212534 11 1 0.003395817 0.004184913 -0.000138368 12 1 -0.009715358 0.002775794 -0.003713491 13 1 -0.000095009 0.007599148 0.003244800 14 1 -0.001908393 -0.001567492 -0.003671636 15 1 0.002321491 0.000688295 0.004816709 16 1 0.004626586 0.001064708 0.003553183 ------------------------------------------------------------------- Cartesian Forces: Max 0.043466032 RMS 0.017229972 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.043159452 RMS 0.008740242 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) 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=-1.33308149D-02. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06995715 RMS(Int)= 0.00213704 Iteration 2 RMS(Cart)= 0.00278571 RMS(Int)= 0.00013190 Iteration 3 RMS(Cart)= 0.00000348 RMS(Int)= 0.00013187 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013187 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 -0.00994 0.00000 -0.03328 -0.03328 2.87690 R2 2.91018 0.00859 0.00000 0.02877 0.02877 2.93894 R3 2.02201 0.01030 0.00000 0.02670 0.02670 2.04870 R4 2.02201 0.00813 0.00000 0.02109 0.02109 2.04310 R5 2.56096 -0.04316 0.00000 -0.07810 -0.07810 2.48286 R6 2.02201 0.00280 0.00000 0.00727 0.00727 2.02928 R7 2.02201 0.00205 0.00000 0.00530 0.00530 2.02731 R8 2.02201 0.00241 0.00000 0.00626 0.00626 2.02827 R9 2.91018 -0.00994 0.00000 -0.03328 -0.03328 2.87690 R10 2.02201 0.01030 0.00000 0.02670 0.02670 2.04870 R11 2.02201 0.00813 0.00000 0.02109 0.02109 2.04310 R12 2.56096 -0.04316 0.00000 -0.07810 -0.07810 2.48286 R13 2.02201 0.00280 0.00000 0.00727 0.00727 2.02928 R14 2.02201 0.00241 0.00000 0.00626 0.00626 2.02827 R15 2.02201 0.00205 0.00000 0.00530 0.00530 2.02731 A1 1.91063 0.00632 0.00000 0.03321 0.03306 1.94370 A2 1.91063 -0.00068 0.00000 0.00570 0.00568 1.91632 A3 1.91063 -0.00169 0.00000 -0.00243 -0.00251 1.90812 A4 1.91063 -0.00228 0.00000 -0.01076 -0.01103 1.89960 A5 1.91063 -0.00127 0.00000 -0.00407 -0.00426 1.90638 A6 1.91063 -0.00040 0.00000 -0.02164 -0.02176 1.88887 A7 2.09440 0.01274 0.00000 0.05458 0.05442 2.14881 A8 2.09440 -0.00962 0.00000 -0.04606 -0.04622 2.04818 A9 2.09440 -0.00311 0.00000 -0.00852 -0.00870 2.08570 A10 2.09440 0.00421 0.00000 0.02426 0.02426 2.11866 A11 2.09440 0.00262 0.00000 0.01509 0.01509 2.10949 A12 2.09440 -0.00682 0.00000 -0.03936 -0.03936 2.05504 A13 1.91063 0.00632 0.00000 0.03321 0.03306 1.94370 A14 1.91063 -0.00228 0.00000 -0.01076 -0.01103 1.89960 A15 1.91063 -0.00127 0.00000 -0.00407 -0.00426 1.90638 A16 1.91063 -0.00068 0.00000 0.00570 0.00568 1.91632 A17 1.91063 -0.00169 0.00000 -0.00243 -0.00251 1.90812 A18 1.91063 -0.00040 0.00000 -0.02164 -0.02176 1.88887 A19 2.09440 0.01274 0.00000 0.05458 0.05442 2.14881 A20 2.09440 -0.00962 0.00000 -0.04606 -0.04622 2.04818 A21 2.09440 -0.00311 0.00000 -0.00852 -0.00870 2.08570 A22 2.09440 0.00262 0.00000 0.01509 0.01509 2.10949 A23 2.09440 0.00421 0.00000 0.02426 0.02426 2.11866 A24 2.09440 -0.00682 0.00000 -0.03936 -0.03936 2.05504 D1 1.57080 0.00039 0.00000 0.02366 0.02374 1.59454 D2 -1.57080 0.00127 0.00000 0.05818 0.05798 -1.51282 D3 -2.61799 0.00105 0.00000 0.03431 0.03456 -2.58343 D4 0.52360 0.00193 0.00000 0.06883 0.06880 0.59240 D5 -0.52360 -0.00089 0.00000 0.00980 0.00989 -0.51371 D6 2.61799 -0.00001 0.00000 0.04432 0.04413 2.66212 D7 3.14159 0.00029 0.00000 -0.00363 -0.00371 3.13788 D8 1.04720 -0.00135 0.00000 -0.02436 -0.02433 1.02287 D9 -1.04720 0.00132 0.00000 0.01123 0.01116 -1.03604 D10 1.04720 -0.00135 0.00000 -0.02436 -0.02433 1.02287 D11 -1.04720 -0.00299 0.00000 -0.04508 -0.04494 -1.09214 D12 3.14159 -0.00032 0.00000 -0.00949 -0.00945 3.13214 D13 -1.04720 0.00132 0.00000 0.01123 0.01116 -1.03604 D14 3.14159 -0.00032 0.00000 -0.00949 -0.00945 3.13214 D15 1.04720 0.00234 0.00000 0.02610 0.02604 1.07323 D16 -3.14159 0.00142 0.00000 0.04156 0.04177 -3.09982 D17 0.00000 0.00149 0.00000 0.04350 0.04371 0.04371 D18 0.00000 0.00054 0.00000 0.00704 0.00683 0.00683 D19 3.14159 0.00061 0.00000 0.00898 0.00877 -3.13282 D20 1.57080 0.00039 0.00000 0.02366 0.02374 1.59454 D21 -1.57080 0.00127 0.00000 0.05818 0.05798 -1.51282 D22 -2.61799 0.00105 0.00000 0.03431 0.03456 -2.58343 D23 0.52360 0.00193 0.00000 0.06883 0.06880 0.59240 D24 -0.52360 -0.00089 0.00000 0.00980 0.00989 -0.51371 D25 2.61799 -0.00001 0.00000 0.04432 0.04413 2.66212 D26 0.00000 0.00149 0.00000 0.04350 0.04371 0.04371 D27 3.14159 0.00142 0.00000 0.04157 0.04177 -3.09982 D28 -3.14159 0.00061 0.00000 0.00898 0.00877 -3.13282 D29 0.00000 0.00054 0.00000 0.00704 0.00683 0.00683 Item Value Threshold Converged? Maximum Force 0.043159 0.000450 NO RMS Force 0.008740 0.000300 NO Maximum Displacement 0.246607 0.001800 NO RMS Displacement 0.069046 0.001200 NO Predicted change in Energy=-7.146766D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.612396 -0.529376 -0.664956 2 6 0 0.418589 0.626263 -1.636863 3 6 0 1.056765 1.769661 -1.529008 4 6 0 -0.406458 -0.460166 0.508017 5 6 0 -0.216052 -1.618704 1.477141 6 6 0 0.565563 -1.551882 2.531120 7 1 0 0.484066 -1.471949 -1.184976 8 1 0 1.616900 -0.497119 -0.266410 9 1 0 -0.300279 0.494043 -2.423562 10 1 0 0.870971 2.579474 -2.207681 11 1 0 1.785458 1.922748 -0.755981 12 1 0 -1.411010 -0.483253 0.100984 13 1 0 -0.277393 0.473823 1.037086 14 1 0 -0.728576 -2.536114 1.256175 15 1 0 1.081972 -0.643654 2.776977 16 1 0 0.708889 -2.397896 3.175039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522388 0.000000 3 C 2.495920 1.313872 0.000000 4 C 1.555223 2.541956 3.355982 0.000000 5 C 2.541956 3.890972 4.705104 1.522388 0.000000 6 C 3.355982 4.705104 5.268640 2.495920 1.313872 7 H 1.084128 2.147320 3.309739 2.164015 2.756550 8 H 1.081160 2.139177 2.654467 2.166813 2.767243 9 H 2.230036 1.073847 2.066155 3.084793 4.436922 10 H 3.480202 2.084590 1.072806 4.271563 5.690714 11 H 2.719793 2.079702 1.073314 3.475697 4.640555 12 H 2.164015 2.756550 3.717849 1.084128 2.147320 13 H 2.166813 2.767243 3.169229 1.081160 2.139177 14 H 3.084792 4.436922 5.429952 2.230036 1.073847 15 H 3.475696 4.640555 4.936216 2.719793 2.079702 16 H 4.271562 5.690713 6.294252 3.480202 2.084590 6 7 8 9 10 6 C 0.000000 7 H 3.717849 0.000000 8 H 3.169229 1.754243 0.000000 9 H 5.429952 2.452431 3.051440 0.000000 10 H 6.294252 4.196385 3.713538 2.401552 0.000000 11 H 4.936216 3.660823 2.474641 3.028585 1.837120 12 H 3.309739 2.494499 3.050148 2.926117 4.462921 13 H 2.654467 3.050148 2.496032 3.460783 4.034974 14 H 2.066155 2.926117 3.460783 4.785996 6.381699 15 H 1.073314 4.091532 3.093513 5.500053 5.939688 16 H 1.072806 4.462920 4.034974 6.381698 7.333087 11 12 13 14 15 11 H 0.000000 12 H 4.091532 0.000000 13 H 3.093514 1.754243 0.000000 14 H 5.500053 2.452431 3.051440 0.000000 15 H 4.423019 3.660823 2.474641 3.028585 0.000000 16 H 5.939687 4.196385 3.713538 2.401552 1.837120 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.503989 -0.379563 0.592178 2 6 0 1.943133 -0.382196 0.095666 3 6 0 2.631805 0.716701 -0.115085 4 6 0 -0.503989 -0.379564 -0.592178 5 6 0 -1.943133 -0.382196 -0.095666 6 6 0 -2.631805 0.716701 0.115085 7 1 0 0.325094 -1.256397 1.204137 8 1 0 0.337311 0.497802 1.201567 9 1 0 2.390168 -1.335275 -0.116344 10 1 0 3.632097 0.683830 -0.501414 11 1 0 2.209393 1.680391 0.096742 12 1 0 -0.325094 -1.256397 -1.204136 13 1 0 -0.337311 0.497801 -1.201568 14 1 0 -2.390168 -1.335275 0.116345 15 1 0 -2.209392 1.680391 -0.096742 16 1 0 -3.632096 0.683830 0.501415 --------------------------------------------------------------------- Rotational constants (GHZ): 10.4157667 1.5470398 1.4667870 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.6952565688 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 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= 4495564. SCF Done: E(RHF) = -231.690151392 A.U. after 12 cycles Convg = 0.9140D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003255216 0.003732098 -0.005268854 2 6 -0.000357151 -0.004780629 0.004994376 3 6 -0.000056909 0.000221602 -0.001487235 4 6 -0.000405233 -0.006852207 0.002273488 5 6 0.000069080 0.004535054 -0.005230127 6 6 -0.000848622 -0.000993591 0.000746072 7 1 0.001271468 -0.000854851 0.000343294 8 1 0.000659542 -0.001201127 0.001869921 9 1 -0.002172537 -0.001628288 0.000199820 10 1 0.001855399 0.001390302 0.000767840 11 1 0.001201616 0.002858988 -0.000103001 12 1 -0.000583946 0.001440891 0.000219312 13 1 0.000313570 0.002030599 -0.001073612 14 1 -0.000662757 -0.000788477 -0.002519957 15 1 0.001764959 -0.000330258 0.002530647 16 1 0.001206739 0.001219895 0.001738017 ------------------------------------------------------------------- Cartesian Forces: Max 0.006852207 RMS 0.002356902 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005280505 RMS 0.001794953 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= 1.02D+00 RLast= 2.68D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00234 0.00237 0.00237 0.01240 0.01261 Eigenvalues --- 0.02680 0.02681 0.02681 0.02726 0.04111 Eigenvalues --- 0.04112 0.05328 0.05364 0.08931 0.08968 Eigenvalues --- 0.12612 0.12636 0.14416 0.15994 0.15996 Eigenvalues --- 0.16000 0.16000 0.16024 0.20748 0.21976 Eigenvalues --- 0.22001 0.22416 0.27669 0.28519 0.28750 Eigenvalues --- 0.36762 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37377 Eigenvalues --- 0.53930 0.636431000.000001000.000001000.00000 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=-2.12135852D-03. Quartic linear search produced a step of 0.06585. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.836 Iteration 1 RMS(Cart)= 0.09924894 RMS(Int)= 0.00456500 Iteration 2 RMS(Cart)= 0.00714905 RMS(Int)= 0.00002718 Iteration 3 RMS(Cart)= 0.00002447 RMS(Int)= 0.00002418 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002418 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87690 -0.00432 -0.00219 -0.01395 -0.01614 2.86075 R2 2.93894 -0.00154 0.00189 -0.00412 -0.00222 2.93672 R3 2.04870 0.00043 0.00176 0.00160 0.00336 2.05206 R4 2.04310 0.00127 0.00139 0.00345 0.00484 2.04793 R5 2.48286 0.00528 -0.00514 0.00677 0.00162 2.48448 R6 2.02928 0.00151 0.00048 0.00371 0.00419 2.03347 R7 2.02731 0.00024 0.00035 0.00069 0.00104 2.02835 R8 2.02827 0.00115 0.00041 0.00284 0.00326 2.03152 R9 2.87690 -0.00432 -0.00219 -0.01395 -0.01614 2.86075 R10 2.04870 0.00043 0.00176 0.00160 0.00336 2.05206 R11 2.04310 0.00127 0.00139 0.00345 0.00484 2.04793 R12 2.48286 0.00528 -0.00514 0.00677 0.00162 2.48448 R13 2.02928 0.00151 0.00048 0.00371 0.00419 2.03347 R14 2.02827 0.00115 0.00041 0.00284 0.00326 2.03152 R15 2.02731 0.00024 0.00035 0.00069 0.00104 2.02835 A1 1.94370 -0.00152 0.00218 -0.00413 -0.00196 1.94174 A2 1.91632 0.00059 0.00037 0.00309 0.00346 1.91978 A3 1.90812 0.00183 -0.00017 0.01574 0.01557 1.92369 A4 1.89960 0.00030 -0.00073 -0.00300 -0.00376 1.89585 A5 1.90638 -0.00049 -0.00028 -0.00453 -0.00485 1.90152 A6 1.88887 -0.00070 -0.00143 -0.00742 -0.00893 1.87994 A7 2.14881 0.00331 0.00358 0.01428 0.01783 2.16664 A8 2.04818 -0.00368 -0.00304 -0.01832 -0.02139 2.02679 A9 2.08570 0.00038 -0.00057 0.00444 0.00384 2.08954 A10 2.11866 0.00129 0.00160 0.00744 0.00903 2.12769 A11 2.10949 0.00228 0.00099 0.01262 0.01360 2.12309 A12 2.05504 -0.00357 -0.00259 -0.02008 -0.02268 2.03236 A13 1.94370 -0.00152 0.00218 -0.00413 -0.00196 1.94174 A14 1.89960 0.00030 -0.00073 -0.00300 -0.00376 1.89585 A15 1.90638 -0.00049 -0.00028 -0.00453 -0.00485 1.90152 A16 1.91632 0.00059 0.00037 0.00309 0.00346 1.91978 A17 1.90812 0.00183 -0.00017 0.01574 0.01557 1.92369 A18 1.88887 -0.00070 -0.00143 -0.00742 -0.00893 1.87994 A19 2.14881 0.00331 0.00358 0.01428 0.01783 2.16664 A20 2.04818 -0.00368 -0.00304 -0.01832 -0.02139 2.02679 A21 2.08570 0.00038 -0.00057 0.00444 0.00384 2.08954 A22 2.10949 0.00228 0.00099 0.01262 0.01360 2.12309 A23 2.11866 0.00129 0.00160 0.00744 0.00903 2.12769 A24 2.05504 -0.00357 -0.00259 -0.02008 -0.02268 2.03236 D1 1.59454 0.00072 0.00156 0.12796 0.12951 1.72404 D2 -1.51282 0.00051 0.00382 0.11417 0.11802 -1.39480 D3 -2.58343 0.00050 0.00228 0.12357 0.12582 -2.45761 D4 0.59240 0.00028 0.00453 0.10978 0.11433 0.70673 D5 -0.51371 0.00110 0.00065 0.12583 0.12646 -0.38725 D6 2.66212 0.00088 0.00291 0.11204 0.11497 2.77709 D7 3.13788 -0.00081 -0.00024 -0.03227 -0.03251 3.10536 D8 1.02287 -0.00077 -0.00160 -0.03151 -0.03310 0.98977 D9 -1.03604 0.00018 0.00073 -0.01826 -0.01754 -1.05357 D10 1.02287 -0.00077 -0.00160 -0.03151 -0.03310 0.98977 D11 -1.09214 -0.00073 -0.00296 -0.03075 -0.03368 -1.12582 D12 3.13214 0.00022 -0.00062 -0.01750 -0.01812 3.11402 D13 -1.03604 0.00018 0.00073 -0.01826 -0.01754 -1.05357 D14 3.13214 0.00022 -0.00062 -0.01750 -0.01812 3.11402 D15 1.07323 0.00117 0.00171 -0.00424 -0.00256 1.07067 D16 -3.09982 -0.00041 0.00275 -0.01755 -0.01483 -3.11465 D17 0.04371 -0.00012 0.00288 -0.00901 -0.00617 0.03754 D18 0.00683 -0.00026 0.00045 -0.00389 -0.00341 0.00342 D19 -3.13282 0.00002 0.00058 0.00464 0.00525 -3.12757 D20 1.59454 0.00072 0.00156 0.12796 0.12951 1.72404 D21 -1.51282 0.00051 0.00382 0.11417 0.11802 -1.39480 D22 -2.58343 0.00050 0.00228 0.12357 0.12582 -2.45761 D23 0.59240 0.00028 0.00453 0.10978 0.11433 0.70673 D24 -0.51371 0.00110 0.00065 0.12583 0.12646 -0.38725 D25 2.66212 0.00088 0.00291 0.11204 0.11497 2.77709 D26 0.04371 -0.00012 0.00288 -0.00901 -0.00617 0.03754 D27 -3.09982 -0.00041 0.00275 -0.01755 -0.01483 -3.11465 D28 -3.13282 0.00002 0.00058 0.00464 0.00526 -3.12757 D29 0.00683 -0.00026 0.00045 -0.00389 -0.00341 0.00342 Item Value Threshold Converged? Maximum Force 0.005281 0.000450 NO RMS Force 0.001795 0.000300 NO Maximum Displacement 0.340039 0.001800 NO RMS Displacement 0.101080 0.001200 NO Predicted change in Energy=-1.312133D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.622597 -0.496726 -0.656898 2 6 0 0.383541 0.653687 -1.611429 3 6 0 1.078799 1.769542 -1.610890 4 6 0 -0.379412 -0.461067 0.530438 5 6 0 -0.173373 -1.639624 1.457950 6 6 0 0.505910 -1.583830 2.582218 7 1 0 0.508372 -1.442116 -1.178798 8 1 0 1.632657 -0.455651 -0.266336 9 1 0 -0.426039 0.529869 -2.309401 10 1 0 0.862550 2.573043 -2.288913 11 1 0 1.901706 1.921017 -0.935922 12 1 0 -1.389584 -0.474104 0.132228 13 1 0 -0.250445 0.468756 1.071958 14 1 0 -0.604321 -2.573221 1.140782 15 1 0 0.938618 -0.665028 2.934737 16 1 0 0.650223 -2.448648 3.201375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513845 0.000000 3 C 2.500838 1.314731 0.000000 4 C 1.554046 2.532265 3.418667 0.000000 5 C 2.532265 3.871759 4.754801 1.513845 0.000000 6 C 3.418667 4.754801 5.399580 2.500838 1.314731 7 H 1.085905 2.143629 3.290417 2.161505 2.730609 8 H 1.083719 2.144807 2.658208 2.164093 2.763459 9 H 2.210045 1.076064 2.071049 3.008125 4.354707 10 H 3.484900 2.091019 1.073355 4.324006 5.732249 11 H 2.749446 2.089799 1.075037 3.609437 4.765998 12 H 2.161505 2.730609 3.763685 1.085905 2.143629 13 H 2.164093 2.763459 3.264446 1.083719 2.144807 14 H 3.008125 4.354707 5.409639 2.210045 1.076064 15 H 3.609437 4.765999 5.158440 2.749446 2.089799 16 H 4.324007 5.732250 6.413634 3.484900 2.091019 6 7 8 9 10 6 C 0.000000 7 H 3.763685 0.000000 8 H 3.264446 1.752061 0.000000 9 H 5.409639 2.457664 3.063265 0.000000 10 H 6.413634 4.180825 3.722481 2.415666 0.000000 11 H 5.158440 3.648429 2.483804 3.039759 1.826354 12 H 3.290417 2.501614 3.048465 2.810326 4.496570 13 H 2.658208 3.048465 2.488300 3.386467 4.118523 14 H 2.071049 2.810326 3.386467 4.643783 6.355986 15 H 1.075037 4.208342 3.282133 5.548968 6.146332 16 H 1.073355 4.496570 4.118524 6.355986 7.443502 11 12 13 14 15 11 H 0.000000 12 H 4.208342 0.000000 13 H 3.282133 1.752061 0.000000 14 H 5.548968 2.457664 3.063265 0.000000 15 H 4.753647 3.648429 2.483804 3.039759 0.000000 16 H 6.146333 4.180825 3.722481 2.415666 1.826354 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.520032 -0.351956 -0.577348 2 6 0 -1.935445 -0.377512 -0.040991 3 6 0 -2.698659 0.686363 0.078145 4 6 0 0.520032 -0.351956 0.577348 5 6 0 1.935445 -0.377512 0.040991 6 6 0 2.698659 0.686363 -0.078145 7 1 0 -0.344095 -1.222223 -1.202546 8 1 0 -0.367046 0.529633 -1.188775 9 1 0 -2.305724 -1.337660 0.273530 10 1 0 -3.689854 0.630687 0.486218 11 1 0 -2.364892 1.658190 -0.237854 12 1 0 0.344095 -1.222222 1.202546 13 1 0 0.367046 0.529634 1.188775 14 1 0 2.305724 -1.337660 -0.273530 15 1 0 2.364892 1.658190 0.237854 16 1 0 3.689854 0.630686 -0.486218 --------------------------------------------------------------------- Rotational constants (GHZ): 11.0099919 1.5049410 1.4342761 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.2270667895 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 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= 4495564. SCF Done: E(RHF) = -231.691575009 A.U. after 12 cycles Convg = 0.9961D-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 -0.000225886 0.000443247 -0.001288697 2 6 -0.000274561 -0.003117401 0.000907919 3 6 0.001600077 0.001149897 -0.000685233 4 6 -0.000527466 -0.001085417 0.000672181 5 6 -0.001552403 0.001560152 -0.002402895 6 6 0.000085451 0.000286897 0.002064597 7 1 0.000726514 0.000308416 -0.000242326 8 1 -0.000529054 0.000099612 0.000549076 9 1 -0.001047037 0.000185550 0.000760150 10 1 0.000109650 0.000180500 0.000165411 11 1 -0.000156807 0.000417872 -0.000068100 12 1 -0.000066216 0.000254411 0.000782662 13 1 0.000533371 -0.000095935 -0.000545543 14 1 0.000824343 -0.000375393 -0.000942409 15 1 0.000276733 -0.000315674 0.000166206 16 1 0.000223290 0.000103265 0.000107001 ------------------------------------------------------------------- Cartesian Forces: Max 0.003117401 RMS 0.000915960 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002304791 RMS 0.000600214 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= 1.08D+00 RLast= 4.34D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00162 0.00237 0.00238 0.01255 0.01324 Eigenvalues --- 0.02681 0.02682 0.02698 0.02753 0.04099 Eigenvalues --- 0.04102 0.05378 0.05457 0.08937 0.09155 Eigenvalues --- 0.12473 0.12609 0.15745 0.15997 0.16000 Eigenvalues --- 0.16000 0.16016 0.16022 0.20596 0.21953 Eigenvalues --- 0.22001 0.22430 0.27207 0.28519 0.28944 Eigenvalues --- 0.37108 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37334 0.37427 Eigenvalues --- 0.53930 0.627451000.000001000.000001000.00000 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=-9.64779647D-04. Quartic linear search produced a step of 0.93781. Iteration 1 RMS(Cart)= 0.15013531 RMS(Int)= 0.02283447 Iteration 2 RMS(Cart)= 0.03857949 RMS(Int)= 0.00077639 Iteration 3 RMS(Cart)= 0.00101892 RMS(Int)= 0.00003946 Iteration 4 RMS(Cart)= 0.00000072 RMS(Int)= 0.00003946 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86075 -0.00162 -0.01514 0.00064 -0.01450 2.84625 R2 2.93672 0.00006 -0.00209 0.00370 0.00161 2.93833 R3 2.05206 -0.00023 0.00315 -0.00213 0.00102 2.05308 R4 2.04793 -0.00029 0.00454 -0.00388 0.00066 2.04859 R5 2.48448 0.00230 0.00152 0.00177 0.00329 2.48777 R6 2.03347 0.00027 0.00393 -0.00152 0.00241 2.03588 R7 2.02835 0.00001 0.00097 -0.00045 0.00052 2.02887 R8 2.03152 -0.00010 0.00305 -0.00262 0.00043 2.03195 R9 2.86075 -0.00162 -0.01514 0.00064 -0.01450 2.84625 R10 2.05206 -0.00023 0.00315 -0.00213 0.00102 2.05308 R11 2.04793 -0.00029 0.00454 -0.00388 0.00066 2.04859 R12 2.48448 0.00230 0.00152 0.00177 0.00329 2.48777 R13 2.03347 0.00027 0.00393 -0.00152 0.00241 2.03588 R14 2.03152 -0.00010 0.00305 -0.00262 0.00043 2.03195 R15 2.02835 0.00001 0.00097 -0.00045 0.00052 2.02887 A1 1.94174 -0.00044 -0.00184 -0.00028 -0.00212 1.93961 A2 1.91978 -0.00019 0.00324 -0.00735 -0.00411 1.91567 A3 1.92369 0.00049 0.01460 -0.00494 0.00966 1.93335 A4 1.89585 0.00040 -0.00352 0.00572 0.00218 1.89802 A5 1.90152 -0.00014 -0.00455 0.00194 -0.00263 1.89889 A6 1.87994 -0.00011 -0.00837 0.00533 -0.00310 1.87685 A7 2.16664 0.00072 0.01672 -0.00509 0.01152 2.17816 A8 2.02679 -0.00069 -0.02006 0.00735 -0.01283 2.01395 A9 2.08954 -0.00004 0.00360 -0.00298 0.00050 2.09004 A10 2.12769 0.00007 0.00847 -0.00483 0.00359 2.13128 A11 2.12309 0.00036 0.01276 -0.00576 0.00695 2.13004 A12 2.03236 -0.00042 -0.02127 0.01081 -0.01051 2.02185 A13 1.94174 -0.00044 -0.00184 -0.00028 -0.00212 1.93961 A14 1.89585 0.00040 -0.00353 0.00572 0.00218 1.89802 A15 1.90152 -0.00014 -0.00455 0.00194 -0.00263 1.89889 A16 1.91978 -0.00019 0.00324 -0.00735 -0.00411 1.91567 A17 1.92369 0.00049 0.01460 -0.00494 0.00966 1.93335 A18 1.87994 -0.00011 -0.00837 0.00533 -0.00310 1.87685 A19 2.16664 0.00072 0.01672 -0.00509 0.01152 2.17816 A20 2.02679 -0.00069 -0.02006 0.00735 -0.01283 2.01395 A21 2.08954 -0.00004 0.00360 -0.00298 0.00050 2.09004 A22 2.12309 0.00036 0.01276 -0.00576 0.00695 2.13004 A23 2.12769 0.00007 0.00847 -0.00483 0.00359 2.13128 A24 2.03236 -0.00042 -0.02127 0.01081 -0.01051 2.02185 D1 1.72404 0.00036 0.12145 0.10928 0.23075 1.95479 D2 -1.39480 0.00057 0.11068 0.14650 0.25717 -1.13763 D3 -2.45761 0.00045 0.11800 0.11139 0.22939 -2.22822 D4 0.70673 0.00066 0.10722 0.14860 0.25581 0.96254 D5 -0.38725 0.00051 0.11859 0.11036 0.22896 -0.15829 D6 2.77709 0.00071 0.10782 0.14757 0.25538 3.03247 D7 3.10536 -0.00038 -0.03049 -0.00427 -0.03475 3.07061 D8 0.98977 -0.00013 -0.03104 0.00129 -0.02974 0.96004 D9 -1.05357 -0.00015 -0.01645 -0.00934 -0.02579 -1.07937 D10 0.98977 -0.00013 -0.03104 0.00129 -0.02974 0.96004 D11 -1.12582 0.00012 -0.03159 0.00685 -0.02472 -1.15054 D12 3.11402 0.00010 -0.01699 -0.00378 -0.02078 3.09324 D13 -1.05357 -0.00015 -0.01645 -0.00934 -0.02579 -1.07937 D14 3.11402 0.00010 -0.01699 -0.00378 -0.02078 3.09324 D15 1.07067 0.00007 -0.00240 -0.01440 -0.01684 1.05383 D16 -3.11465 0.00021 -0.01391 0.03366 0.01975 -3.09490 D17 0.03754 -0.00008 -0.00579 0.00865 0.00287 0.04041 D18 0.00342 -0.00001 -0.00320 -0.00469 -0.00790 -0.00447 D19 -3.12757 -0.00030 0.00493 -0.02970 -0.02478 3.13084 D20 1.72404 0.00036 0.12145 0.10928 0.23075 1.95479 D21 -1.39480 0.00057 0.11068 0.14650 0.25718 -1.13763 D22 -2.45761 0.00045 0.11800 0.11139 0.22938 -2.22823 D23 0.70673 0.00066 0.10722 0.14860 0.25581 0.96254 D24 -0.38725 0.00051 0.11859 0.11036 0.22896 -0.15829 D25 2.77709 0.00071 0.10782 0.14757 0.25538 3.03247 D26 0.03754 -0.00008 -0.00579 0.00865 0.00287 0.04041 D27 -3.11465 0.00021 -0.01391 0.03366 0.01976 -3.09490 D28 -3.12757 -0.00030 0.00493 -0.02970 -0.02478 3.13084 D29 0.00342 -0.00001 -0.00320 -0.00469 -0.00790 -0.00447 Item Value Threshold Converged? Maximum Force 0.002305 0.000450 NO RMS Force 0.000600 0.000300 NO Maximum Displacement 0.633138 0.001800 NO RMS Displacement 0.183359 0.001200 NO Predicted change in Energy=-1.143308D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.638555 -0.445597 -0.644682 2 6 0 0.337145 0.704803 -1.568957 3 6 0 1.122252 1.745136 -1.754459 4 6 0 -0.337332 -0.462724 0.565716 5 6 0 -0.100327 -1.668023 1.437287 6 6 0 0.383303 -1.626894 2.661014 7 1 0 0.543270 -1.384259 -1.183377 8 1 0 1.655057 -0.384039 -0.273010 9 1 0 -0.618478 0.661127 -2.064478 10 1 0 0.845246 2.562549 -2.393039 11 1 0 2.078803 1.831366 -1.270964 12 1 0 -1.357320 -0.474713 0.191768 13 1 0 -0.207760 0.452624 1.131893 14 1 0 -0.311833 -2.619200 0.977730 15 1 0 0.616718 -0.698807 3.151283 16 1 0 0.574501 -2.517450 3.229374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506172 0.000000 3 C 2.502974 1.316472 0.000000 4 C 1.554900 2.524850 3.519694 0.000000 5 C 2.524850 3.854762 4.830279 1.506172 0.000000 6 C 3.519693 4.830279 5.604733 2.502974 1.316472 7 H 1.086443 2.134324 3.233337 2.164259 2.713415 8 H 1.084069 2.145216 2.648010 2.163161 2.766786 9 H 2.195631 1.077341 2.073965 2.874023 4.237426 10 H 3.485458 2.094874 1.073629 4.393745 5.784742 11 H 2.766063 2.095547 1.075263 3.804464 4.932439 12 H 2.164259 2.713415 3.855361 1.086443 2.134324 13 H 2.163161 2.766786 3.430823 1.084069 2.145216 14 H 2.874022 4.237426 5.344986 2.195631 1.077341 15 H 3.804463 4.932438 5.504065 2.766063 2.095547 16 H 4.393744 5.784742 6.580901 3.485458 2.094874 6 7 8 9 10 6 C 0.000000 7 H 3.855361 0.000000 8 H 3.430823 1.750794 0.000000 9 H 5.344987 2.511892 3.077449 0.000000 10 H 6.580902 4.139053 3.719233 2.421951 0.000000 11 H 5.504065 3.564516 2.466474 3.045398 1.820808 12 H 3.233337 2.516057 3.049370 2.631856 4.556038 13 H 2.648010 3.049370 2.478677 3.229388 4.240961 14 H 2.073965 2.631856 3.229388 4.484373 6.288992 15 H 1.075263 4.389137 3.592076 5.529855 6.436472 16 H 1.073629 4.556037 4.240960 6.288992 7.582296 11 12 13 14 15 11 H 0.000000 12 H 4.389137 0.000000 13 H 3.592077 1.750794 0.000000 14 H 5.529855 2.511892 3.077449 0.000000 15 H 5.300541 3.564516 2.466474 3.045398 0.000000 16 H 6.436472 4.139053 3.719233 2.421951 1.820808 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.549343 -0.307966 0.550137 2 6 0 1.926517 -0.357816 -0.057695 3 6 0 2.802323 0.624168 -0.015624 4 6 0 -0.549343 -0.307967 -0.550137 5 6 0 -1.926517 -0.357816 0.057695 6 6 0 -2.802323 0.624168 0.015623 7 1 0 0.400015 -1.171171 1.192739 8 1 0 0.431000 0.579078 1.161980 9 1 0 2.161629 -1.261156 -0.595618 10 1 0 3.757982 0.557752 -0.500376 11 1 0 2.602297 1.545183 0.501979 12 1 0 -0.400015 -1.171172 -1.192737 13 1 0 -0.431000 0.579077 -1.161981 14 1 0 -2.161629 -1.261156 0.595620 15 1 0 -2.602297 1.545183 -0.501980 16 1 0 -3.757982 0.557754 0.500377 --------------------------------------------------------------------- Rotational constants (GHZ): 12.1958013 1.4370119 1.3891170 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.5532173808 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 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= 4495564. SCF Done: E(RHF) = -231.692472525 A.U. after 13 cycles Convg = 0.2222D-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 0.000430338 -0.001938081 0.000837940 2 6 -0.000678922 0.002593347 0.001035017 3 6 0.000584477 0.000667504 0.000063892 4 6 -0.000877753 0.001556754 -0.001203978 5 6 0.002664345 -0.000901095 0.000589535 6 6 0.000422037 0.000190308 0.000759583 7 1 -0.000168243 -0.000253617 -0.000096714 8 1 -0.000272199 0.000598779 -0.000401909 9 1 0.000527612 -0.000003319 -0.000482941 10 1 -0.000350645 -0.000805106 -0.000700589 11 1 -0.000473664 -0.000801674 0.000175392 12 1 -0.000218673 -0.000076170 -0.000219919 13 1 0.000196500 -0.000663301 0.000339966 14 1 -0.000419515 0.000095512 0.000571469 15 1 -0.000372305 0.000080638 -0.000867579 16 1 -0.000993391 -0.000340479 -0.000399167 ------------------------------------------------------------------- Cartesian Forces: Max 0.002664345 RMS 0.000843118 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001283405 RMS 0.000496437 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= 7.85D-01 RLast= 8.49D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00180 0.00237 0.00242 0.01265 0.01551 Eigenvalues --- 0.02681 0.02681 0.02695 0.02944 0.04106 Eigenvalues --- 0.04127 0.05380 0.05463 0.08918 0.09137 Eigenvalues --- 0.12600 0.12654 0.15911 0.15988 0.16000 Eigenvalues --- 0.16000 0.16013 0.16245 0.20565 0.21943 Eigenvalues --- 0.22003 0.22473 0.27563 0.28519 0.28953 Eigenvalues --- 0.37108 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37232 0.37320 0.37449 Eigenvalues --- 0.53930 0.630491000.000001000.000001000.00000 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=-3.19972196D-04. Quartic linear search produced a step of -0.04607. Iteration 1 RMS(Cart)= 0.04252289 RMS(Int)= 0.00085315 Iteration 2 RMS(Cart)= 0.00167090 RMS(Int)= 0.00009656 Iteration 3 RMS(Cart)= 0.00000191 RMS(Int)= 0.00009656 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009656 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84625 0.00128 0.00067 0.00257 0.00324 2.84949 R2 2.93833 -0.00059 -0.00007 -0.00125 -0.00133 2.93701 R3 2.05308 0.00028 -0.00005 0.00086 0.00081 2.05389 R4 2.04859 -0.00036 -0.00003 -0.00094 -0.00097 2.04762 R5 2.48777 -0.00082 -0.00015 -0.00158 -0.00173 2.48604 R6 2.03588 -0.00025 -0.00011 -0.00043 -0.00054 2.03534 R7 2.02887 -0.00011 -0.00002 -0.00020 -0.00023 2.02864 R8 2.03195 -0.00041 -0.00002 -0.00111 -0.00113 2.03082 R9 2.84625 0.00128 0.00067 0.00257 0.00324 2.84949 R10 2.05308 0.00028 -0.00005 0.00086 0.00081 2.05389 R11 2.04859 -0.00036 -0.00003 -0.00094 -0.00097 2.04762 R12 2.48777 -0.00082 -0.00015 -0.00158 -0.00173 2.48604 R13 2.03588 -0.00025 -0.00011 -0.00043 -0.00054 2.03534 R14 2.03195 -0.00041 -0.00002 -0.00111 -0.00113 2.03082 R15 2.02887 -0.00011 -0.00002 -0.00020 -0.00023 2.02864 A1 1.93961 0.00032 0.00010 0.00101 0.00111 1.94072 A2 1.91567 0.00012 0.00019 0.00109 0.00128 1.91694 A3 1.93335 -0.00066 -0.00045 -0.00596 -0.00640 1.92695 A4 1.89802 -0.00025 -0.00010 0.00055 0.00045 1.89847 A5 1.89889 0.00027 0.00012 0.00132 0.00143 1.90033 A6 1.87685 0.00019 0.00014 0.00213 0.00227 1.87912 A7 2.17816 -0.00007 -0.00053 0.00133 0.00048 2.17865 A8 2.01395 0.00038 0.00059 0.00164 0.00192 2.01587 A9 2.09004 -0.00027 -0.00002 -0.00103 -0.00137 2.08867 A10 2.13128 -0.00052 -0.00017 -0.00278 -0.00301 2.12827 A11 2.13004 -0.00061 -0.00032 -0.00310 -0.00348 2.12656 A12 2.02185 0.00113 0.00048 0.00599 0.00642 2.02827 A13 1.93961 0.00032 0.00010 0.00101 0.00111 1.94072 A14 1.89802 -0.00025 -0.00010 0.00055 0.00045 1.89847 A15 1.89889 0.00027 0.00012 0.00132 0.00143 1.90033 A16 1.91567 0.00012 0.00019 0.00109 0.00128 1.91694 A17 1.93335 -0.00066 -0.00045 -0.00596 -0.00640 1.92695 A18 1.87685 0.00019 0.00014 0.00213 0.00227 1.87912 A19 2.17816 -0.00007 -0.00053 0.00133 0.00048 2.17865 A20 2.01395 0.00038 0.00059 0.00164 0.00192 2.01587 A21 2.09004 -0.00027 -0.00002 -0.00103 -0.00137 2.08867 A22 2.13004 -0.00061 -0.00032 -0.00310 -0.00348 2.12656 A23 2.13128 -0.00052 -0.00017 -0.00278 -0.00301 2.12827 A24 2.02185 0.00113 0.00048 0.00599 0.00642 2.02827 D1 1.95479 0.00046 -0.01063 0.07827 0.06765 2.02245 D2 -1.13763 -0.00027 -0.01185 0.03192 0.02005 -1.11757 D3 -2.22822 0.00044 -0.01057 0.08032 0.06977 -2.15845 D4 0.96254 -0.00029 -0.01178 0.03397 0.02217 0.98471 D5 -0.15829 0.00034 -0.01055 0.07996 0.06943 -0.08886 D6 3.03247 -0.00038 -0.01176 0.03362 0.02183 3.05430 D7 3.07061 0.00046 0.00160 0.01568 0.01728 3.08789 D8 0.96004 0.00026 0.00137 0.01333 0.01470 0.97473 D9 -1.07937 0.00003 0.00119 0.00975 0.01094 -1.06843 D10 0.96004 0.00026 0.00137 0.01333 0.01470 0.97473 D11 -1.15054 0.00007 0.00114 0.01097 0.01211 -1.13842 D12 3.09324 -0.00017 0.00096 0.00740 0.00836 3.10160 D13 -1.07937 0.00003 0.00119 0.00975 0.01094 -1.06843 D14 3.09324 -0.00017 0.00096 0.00740 0.00836 3.10160 D15 1.05383 -0.00040 0.00078 0.00383 0.00461 1.05844 D16 -3.09490 -0.00104 -0.00091 -0.04453 -0.04541 -3.14031 D17 0.04041 -0.00036 -0.00013 -0.02463 -0.02474 0.01567 D18 -0.00447 -0.00027 0.00036 0.00378 0.00412 -0.00035 D19 3.13084 0.00041 0.00114 0.02367 0.02479 -3.12755 D20 1.95479 0.00046 -0.01063 0.07827 0.06765 2.02245 D21 -1.13763 -0.00027 -0.01185 0.03192 0.02005 -1.11758 D22 -2.22823 0.00044 -0.01057 0.08032 0.06977 -2.15845 D23 0.96254 -0.00029 -0.01178 0.03397 0.02217 0.98471 D24 -0.15829 0.00034 -0.01055 0.07997 0.06943 -0.08886 D25 3.03247 -0.00038 -0.01176 0.03361 0.02183 3.05430 D26 0.04041 -0.00036 -0.00013 -0.02463 -0.02474 0.01567 D27 -3.09490 -0.00104 -0.00091 -0.04453 -0.04542 -3.14032 D28 3.13084 0.00041 0.00114 0.02368 0.02480 -3.12755 D29 -0.00447 -0.00027 0.00036 0.00378 0.00412 -0.00035 Item Value Threshold Converged? Maximum Force 0.001283 0.000450 NO RMS Force 0.000496 0.000300 NO Maximum Displacement 0.135986 0.001800 NO RMS Displacement 0.042529 0.001200 NO Predicted change in Energy=-1.676363D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.634903 -0.430319 -0.646773 2 6 0 0.320468 0.736205 -1.549032 3 6 0 1.130680 1.746379 -1.780972 4 6 0 -0.327286 -0.472553 0.573038 5 6 0 -0.061619 -1.680646 1.435390 6 6 0 0.364685 -1.636823 2.679188 7 1 0 0.539171 -1.360831 -1.200195 8 1 0 1.654831 -0.365302 -0.286757 9 1 0 -0.647202 0.709557 -2.021205 10 1 0 0.858256 2.554914 -2.432490 11 1 0 2.108499 1.802074 -1.338620 12 1 0 -1.351461 -0.496641 0.210025 13 1 0 -0.203780 0.437085 1.148710 14 1 0 -0.243073 -2.633502 0.967220 15 1 0 0.544757 -0.705540 3.184355 16 1 0 0.539971 -2.528157 3.251218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507886 0.000000 3 C 2.504040 1.315556 0.000000 4 C 1.554198 2.526631 3.548336 0.000000 5 C 2.526631 3.859266 4.848821 1.507886 0.000000 6 C 3.548336 4.848821 5.650294 2.504040 1.315556 7 H 1.086872 2.137073 3.215888 2.164288 2.722047 8 H 1.083556 2.141771 2.639434 2.163225 2.764439 9 H 2.198220 1.077053 2.072094 2.868767 4.243115 10 H 3.485727 2.092228 1.073509 4.427671 5.809186 11 H 2.762919 2.092224 1.074666 3.842059 4.953170 12 H 2.164288 2.722047 3.893100 1.086872 2.137073 13 H 2.163225 2.764439 3.475352 1.083556 2.141771 14 H 2.868768 4.243115 5.350057 2.198220 1.077053 15 H 3.842059 4.953170 5.568634 2.762919 2.092224 16 H 4.427672 5.809187 6.628992 3.485727 2.092228 6 7 8 9 10 6 C 0.000000 7 H 3.893100 0.000000 8 H 3.475352 1.752183 0.000000 9 H 5.350057 2.523498 3.076197 0.000000 10 H 6.628992 4.117454 3.710306 2.416796 0.000000 11 H 5.568634 3.533542 2.451480 3.041940 1.823849 12 H 3.215888 2.511977 3.049891 2.632352 4.601926 13 H 2.639434 3.049891 2.481699 3.212355 4.293963 14 H 2.072094 2.632353 3.212355 4.502227 6.300049 15 H 1.074666 4.433251 3.660143 5.524592 6.502138 16 H 1.073509 4.601927 4.293964 6.300049 7.631741 11 12 13 14 15 11 H 0.000000 12 H 4.433251 0.000000 13 H 3.660142 1.752183 0.000000 14 H 5.524593 2.523498 3.076197 0.000000 15 H 5.402844 3.533542 2.451480 3.041940 0.000000 16 H 6.502139 4.117454 3.710306 2.416796 1.823849 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.559561 -0.306087 -0.539235 2 6 0 -1.927322 -0.343832 0.094427 3 6 0 -2.825147 0.613213 0.001345 4 6 0 0.559561 -0.306087 0.539235 5 6 0 1.927321 -0.343832 -0.094427 6 6 0 2.825147 0.613213 -0.001345 7 1 0 -0.426583 -1.172877 -1.181327 8 1 0 -0.452868 0.578914 -1.155257 9 1 0 -2.152630 -1.233236 0.658554 10 1 0 -3.786402 0.538030 0.473317 11 1 0 -2.642146 1.509403 -0.562801 12 1 0 0.426583 -1.172877 1.181328 13 1 0 0.452868 0.578915 1.155256 14 1 0 2.152631 -1.233236 -0.658553 15 1 0 2.642146 1.509403 0.562801 16 1 0 3.786402 0.538030 -0.473316 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4933563 1.4197295 1.3766331 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.3051415191 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 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= 4495564. SCF Done: E(RHF) = -231.692563537 A.U. after 13 cycles Convg = 0.2239D-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 -0.000769768 0.000418628 0.001522744 2 6 0.000179858 -0.001120069 -0.001733155 3 6 0.000956137 0.000460009 -0.000575894 4 6 0.001465215 0.000174128 -0.000953721 5 6 -0.002010489 -0.000440244 0.000235259 6 6 -0.000224247 0.000163924 0.001174903 7 1 -0.000195133 0.000267343 -0.000257086 8 1 0.000089329 0.000102133 -0.000120642 9 1 -0.000268849 0.000316374 0.000487136 10 1 -0.000330276 0.000056237 0.000340861 11 1 -0.000198610 0.000080128 0.000387675 12 1 0.000046877 -0.000393733 0.000135777 13 1 -0.000024505 -0.000046877 0.000173686 14 1 0.000602310 -0.000032181 -0.000214321 15 1 0.000354675 0.000052864 -0.000260015 16 1 0.000327477 -0.000058663 -0.000343207 ------------------------------------------------------------------- Cartesian Forces: Max 0.002010489 RMS 0.000641551 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000952402 RMS 0.000321035 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= 5.43D-01 RLast= 1.99D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00194 0.00237 0.00241 0.01260 0.01810 Eigenvalues --- 0.02626 0.02681 0.02682 0.03652 0.04105 Eigenvalues --- 0.04369 0.05376 0.05442 0.08931 0.09146 Eigenvalues --- 0.12518 0.12604 0.15340 0.15952 0.16000 Eigenvalues --- 0.16000 0.16000 0.16029 0.20589 0.21950 Eigenvalues --- 0.22000 0.22665 0.27058 0.28519 0.28926 Eigenvalues --- 0.37108 0.37218 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37235 0.37320 0.37394 Eigenvalues --- 0.53930 0.634991000.000001000.000001000.00000 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=-3.39894684D-05. Quartic linear search produced a step of -0.30395. Iteration 1 RMS(Cart)= 0.01125088 RMS(Int)= 0.00007343 Iteration 2 RMS(Cart)= 0.00010469 RMS(Int)= 0.00001935 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001935 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84949 0.00042 -0.00098 0.00305 0.00206 2.85156 R2 2.93701 -0.00036 0.00040 -0.00204 -0.00164 2.93537 R3 2.05389 -0.00008 -0.00025 0.00006 -0.00018 2.05371 R4 2.04762 0.00005 0.00029 -0.00026 0.00003 2.04766 R5 2.48604 0.00069 0.00053 0.00074 0.00126 2.48730 R6 2.03534 0.00002 0.00017 -0.00021 -0.00005 2.03529 R7 2.02864 -0.00008 0.00007 -0.00028 -0.00021 2.02843 R8 2.03082 -0.00002 0.00034 -0.00039 -0.00005 2.03077 R9 2.84949 0.00042 -0.00098 0.00305 0.00206 2.85156 R10 2.05389 -0.00008 -0.00025 0.00006 -0.00018 2.05371 R11 2.04762 0.00005 0.00029 -0.00026 0.00003 2.04766 R12 2.48604 0.00069 0.00053 0.00074 0.00126 2.48730 R13 2.03534 0.00002 0.00017 -0.00021 -0.00005 2.03529 R14 2.03082 -0.00002 0.00034 -0.00039 -0.00005 2.03077 R15 2.02864 -0.00008 0.00007 -0.00028 -0.00021 2.02843 A1 1.94072 0.00095 -0.00034 0.00330 0.00296 1.94369 A2 1.91694 -0.00055 -0.00039 -0.00225 -0.00264 1.91430 A3 1.92695 -0.00034 0.00195 -0.00332 -0.00137 1.92557 A4 1.89847 -0.00015 -0.00014 -0.00061 -0.00074 1.89773 A5 1.90033 -0.00013 -0.00044 0.00157 0.00113 1.90146 A6 1.87912 0.00020 -0.00069 0.00131 0.00061 1.87973 A7 2.17865 -0.00015 -0.00015 -0.00078 -0.00087 2.17778 A8 2.01587 0.00007 -0.00058 0.00110 0.00058 2.01645 A9 2.08867 0.00007 0.00042 -0.00032 0.00016 2.08883 A10 2.12827 -0.00018 0.00091 -0.00202 -0.00111 2.12716 A11 2.12656 -0.00005 0.00106 -0.00154 -0.00049 2.12607 A12 2.02827 0.00024 -0.00195 0.00365 0.00169 2.02996 A13 1.94072 0.00095 -0.00034 0.00330 0.00296 1.94369 A14 1.89847 -0.00015 -0.00014 -0.00061 -0.00074 1.89773 A15 1.90033 -0.00013 -0.00044 0.00157 0.00113 1.90146 A16 1.91694 -0.00055 -0.00039 -0.00225 -0.00264 1.91430 A17 1.92695 -0.00034 0.00195 -0.00332 -0.00137 1.92557 A18 1.87912 0.00020 -0.00069 0.00131 0.00061 1.87973 A19 2.17865 -0.00015 -0.00015 -0.00078 -0.00087 2.17778 A20 2.01587 0.00007 -0.00058 0.00110 0.00058 2.01645 A21 2.08867 0.00007 0.00042 -0.00032 0.00016 2.08883 A22 2.12656 -0.00005 0.00106 -0.00154 -0.00049 2.12607 A23 2.12827 -0.00018 0.00091 -0.00202 -0.00111 2.12716 A24 2.02827 0.00024 -0.00195 0.00365 0.00169 2.02996 D1 2.02245 -0.00019 -0.02056 0.00435 -0.01622 2.00623 D2 -1.11757 0.00028 -0.00610 0.00553 -0.00056 -1.11814 D3 -2.15845 -0.00012 -0.02121 0.00424 -0.01698 -2.17543 D4 0.98471 0.00035 -0.00674 0.00541 -0.00133 0.98339 D5 -0.08886 -0.00042 -0.02110 0.00241 -0.01870 -0.10756 D6 3.05430 0.00004 -0.00664 0.00359 -0.00304 3.05126 D7 3.08789 -0.00018 -0.00525 0.00726 0.00201 3.08990 D8 0.97473 0.00000 -0.00447 0.00838 0.00391 0.97864 D9 -1.06843 -0.00008 -0.00333 0.00629 0.00296 -1.06547 D10 0.97473 0.00000 -0.00447 0.00838 0.00391 0.97864 D11 -1.13842 0.00018 -0.00368 0.00950 0.00581 -1.13261 D12 3.10160 0.00010 -0.00254 0.00740 0.00486 3.10646 D13 -1.06843 -0.00008 -0.00333 0.00629 0.00296 -1.06547 D14 3.10160 0.00010 -0.00254 0.00740 0.00486 3.10646 D15 1.05844 0.00002 -0.00140 0.00531 0.00391 1.06235 D16 -3.14031 0.00060 0.01380 -0.00038 0.01341 -3.12690 D17 0.01567 -0.00012 0.00752 -0.00785 -0.00034 0.01534 D18 -0.00035 0.00012 -0.00125 -0.00160 -0.00284 -0.00320 D19 -3.12755 -0.00060 -0.00754 -0.00907 -0.01659 3.13904 D20 2.02245 -0.00019 -0.02056 0.00435 -0.01622 2.00623 D21 -1.11758 0.00028 -0.00610 0.00553 -0.00056 -1.11814 D22 -2.15845 -0.00012 -0.02121 0.00424 -0.01698 -2.17543 D23 0.98471 0.00035 -0.00674 0.00541 -0.00132 0.98339 D24 -0.08886 -0.00042 -0.02110 0.00241 -0.01870 -0.10756 D25 3.05430 0.00004 -0.00664 0.00359 -0.00304 3.05126 D26 0.01567 -0.00012 0.00752 -0.00785 -0.00034 0.01534 D27 -3.14032 0.00060 0.01380 -0.00038 0.01342 -3.12690 D28 -3.12755 -0.00060 -0.00754 -0.00907 -0.01660 3.13904 D29 -0.00035 0.00012 -0.00125 -0.00160 -0.00284 -0.00320 Item Value Threshold Converged? Maximum Force 0.000952 0.000450 NO RMS Force 0.000321 0.000300 NO Maximum Displacement 0.043375 0.001800 NO RMS Displacement 0.011236 0.001200 NO Predicted change in Energy=-3.840610D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.631987 -0.434926 -0.648677 2 6 0 0.324318 0.730988 -1.555869 3 6 0 1.133055 1.746250 -1.774126 4 6 0 -0.331381 -0.473922 0.569205 5 6 0 -0.070638 -1.679835 1.437998 6 6 0 0.368877 -1.631097 2.677716 7 1 0 0.533087 -1.365149 -1.201833 8 1 0 1.652047 -0.372660 -0.288494 9 1 0 -0.641643 0.706771 -2.031601 10 1 0 0.860756 2.559223 -2.419967 11 1 0 2.103123 1.806533 -1.315667 12 1 0 -1.354646 -0.500223 0.204079 13 1 0 -0.209741 0.436989 1.143291 14 1 0 -0.253074 -2.634504 0.973980 15 1 0 0.564496 -0.697757 3.173155 16 1 0 0.551177 -2.520783 3.249910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508978 0.000000 3 C 2.505042 1.316225 0.000000 4 C 1.553330 2.529366 3.544706 0.000000 5 C 2.529366 3.864104 4.848162 1.508978 0.000000 6 C 3.544706 4.848162 5.639977 2.505042 1.316225 7 H 1.086775 2.136052 3.219983 2.162907 2.726210 8 H 1.083573 2.141762 2.639363 2.163306 2.767151 9 H 2.199565 1.077028 2.072767 2.873063 4.249713 10 H 3.486363 2.092097 1.073397 4.422251 5.806978 11 H 2.762835 2.092520 1.074639 3.831453 4.945975 12 H 2.162907 2.726210 3.892120 1.086775 2.136052 13 H 2.163306 2.767151 3.468226 1.083573 2.141762 14 H 2.873063 4.249712 5.353919 2.199565 1.077028 15 H 3.831453 4.945975 5.547254 2.762835 2.092520 16 H 4.422251 5.806978 6.617182 3.486363 2.092097 6 7 8 9 10 6 C 0.000000 7 H 3.892120 0.000000 8 H 3.468226 1.752511 0.000000 9 H 5.353919 2.522174 3.076461 0.000000 10 H 6.617182 4.122125 3.710156 2.416528 0.000000 11 H 5.547254 3.540839 2.451008 3.042331 1.824690 12 H 3.219983 2.507633 3.049444 2.638839 4.599330 13 H 2.639363 3.049444 2.484311 3.215472 4.283299 14 H 2.072767 2.638839 3.215472 4.510945 6.303514 15 H 1.074639 4.425712 3.643003 5.524216 6.479097 16 H 1.073397 4.599330 4.283299 6.303514 7.619042 11 12 13 14 15 11 H 0.000000 12 H 4.425712 0.000000 13 H 3.643003 1.752511 0.000000 14 H 5.524215 2.522174 3.076461 0.000000 15 H 5.365479 3.540839 2.451008 3.042331 0.000000 16 H 6.479097 4.122125 3.710156 2.416528 1.824690 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.558115 -0.310569 -0.540107 2 6 0 -1.930088 -0.346888 0.087098 3 6 0 -2.819987 0.619240 0.002688 4 6 0 0.558115 -0.310568 0.540107 5 6 0 1.930088 -0.346888 -0.087098 6 6 0 2.819987 0.619240 -0.002688 7 1 0 -0.424913 -1.179107 -1.179621 8 1 0 -0.449896 0.573090 -1.157819 9 1 0 -2.159681 -1.235730 0.650334 10 1 0 -3.779251 0.549582 0.479282 11 1 0 -2.626170 1.521464 -0.548017 12 1 0 0.424913 -1.179107 1.179621 13 1 0 0.449896 0.573090 1.157818 14 1 0 2.159681 -1.235731 -0.650334 15 1 0 2.626170 1.521464 0.548017 16 1 0 3.779251 0.549582 -0.479282 --------------------------------------------------------------------- Rotational constants (GHZ): 12.3792827 1.4227516 1.3776984 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.2754997576 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 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= 4495564. SCF Done: E(RHF) = -231.692600758 A.U. after 10 cycles Convg = 0.4038D-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 -0.000187368 0.000085780 0.000463777 2 6 0.000069390 -0.000076776 -0.000141566 3 6 -0.000062421 -0.000012215 0.000244201 4 6 0.000408769 0.000102941 -0.000282600 5 6 -0.000162771 -0.000002833 0.000065136 6 6 0.000168397 0.000102570 -0.000157450 7 1 0.000023706 0.000035321 -0.000131102 8 1 0.000047427 0.000011765 -0.000053733 9 1 -0.000002747 -0.000017743 -0.000011481 10 1 -0.000040108 -0.000035615 -0.000005379 11 1 0.000019420 -0.000093029 -0.000095769 12 1 -0.000068336 -0.000073361 0.000094582 13 1 -0.000036172 -0.000002172 0.000062943 14 1 -0.000020013 -0.000001655 -0.000007142 15 1 -0.000134800 -0.000005327 0.000001342 16 1 -0.000022374 -0.000017650 -0.000045760 ------------------------------------------------------------------- Cartesian Forces: Max 0.000463777 RMS 0.000128745 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000295743 RMS 0.000077027 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= 9.69D-01 RLast= 5.45D-02 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00193 0.00237 0.00245 0.01260 0.01761 Eigenvalues --- 0.02681 0.02681 0.02823 0.03909 0.04089 Eigenvalues --- 0.04295 0.05371 0.05422 0.08555 0.08961 Eigenvalues --- 0.12623 0.12631 0.14871 0.15940 0.15999 Eigenvalues --- 0.16000 0.16000 0.16030 0.20413 0.21955 Eigenvalues --- 0.22000 0.22774 0.27577 0.28519 0.29418 Eigenvalues --- 0.37110 0.37200 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37233 0.37322 0.37393 Eigenvalues --- 0.53930 0.640101000.000001000.000001000.00000 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=-3.80130432D-06. Quartic linear search produced a step of -0.03027. Iteration 1 RMS(Cart)= 0.00363868 RMS(Int)= 0.00000631 Iteration 2 RMS(Cart)= 0.00000726 RMS(Int)= 0.00000037 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85156 -0.00017 -0.00006 -0.00036 -0.00042 2.85114 R2 2.93537 -0.00030 0.00005 -0.00124 -0.00119 2.93418 R3 2.05371 0.00003 0.00001 0.00008 0.00008 2.05379 R4 2.04766 0.00003 0.00000 0.00006 0.00006 2.04772 R5 2.48730 -0.00018 -0.00004 -0.00013 -0.00017 2.48713 R6 2.03529 0.00001 0.00000 0.00002 0.00002 2.03531 R7 2.02843 -0.00001 0.00001 -0.00006 -0.00005 2.02837 R8 2.03077 -0.00003 0.00000 -0.00009 -0.00009 2.03069 R9 2.85156 -0.00017 -0.00006 -0.00036 -0.00042 2.85114 R10 2.05371 0.00003 0.00001 0.00008 0.00008 2.05379 R11 2.04766 0.00003 0.00000 0.00006 0.00006 2.04772 R12 2.48730 -0.00018 -0.00004 -0.00013 -0.00017 2.48713 R13 2.03529 0.00001 0.00000 0.00002 0.00002 2.03531 R14 2.03077 -0.00003 0.00000 -0.00009 -0.00009 2.03069 R15 2.02843 -0.00001 0.00001 -0.00006 -0.00005 2.02837 A1 1.94369 -0.00003 -0.00009 0.00015 0.00006 1.94374 A2 1.91430 -0.00009 0.00008 -0.00148 -0.00140 1.91290 A3 1.92557 0.00000 0.00004 -0.00018 -0.00014 1.92543 A4 1.89773 0.00009 0.00002 0.00052 0.00054 1.89827 A5 1.90146 0.00006 -0.00003 0.00099 0.00095 1.90241 A6 1.87973 -0.00002 -0.00002 0.00003 0.00001 1.87974 A7 2.17778 -0.00012 0.00003 -0.00054 -0.00051 2.17727 A8 2.01645 0.00005 -0.00002 0.00018 0.00017 2.01661 A9 2.08883 0.00007 0.00000 0.00032 0.00032 2.08915 A10 2.12716 -0.00005 0.00003 -0.00043 -0.00040 2.12676 A11 2.12607 -0.00001 0.00001 -0.00012 -0.00011 2.12596 A12 2.02996 0.00006 -0.00005 0.00056 0.00050 2.03046 A13 1.94369 -0.00003 -0.00009 0.00015 0.00006 1.94374 A14 1.89773 0.00009 0.00002 0.00052 0.00054 1.89827 A15 1.90146 0.00006 -0.00003 0.00099 0.00095 1.90241 A16 1.91430 -0.00009 0.00008 -0.00148 -0.00140 1.91290 A17 1.92557 0.00000 0.00004 -0.00018 -0.00014 1.92543 A18 1.87973 -0.00002 -0.00002 0.00003 0.00001 1.87974 A19 2.17778 -0.00012 0.00003 -0.00054 -0.00051 2.17727 A20 2.01645 0.00005 -0.00002 0.00018 0.00017 2.01661 A21 2.08883 0.00007 0.00000 0.00032 0.00032 2.08915 A22 2.12607 -0.00001 0.00001 -0.00012 -0.00011 2.12596 A23 2.12716 -0.00005 0.00003 -0.00043 -0.00040 2.12676 A24 2.02996 0.00006 -0.00005 0.00056 0.00050 2.03046 D1 2.00623 0.00001 0.00049 0.00248 0.00297 2.00920 D2 -1.11814 0.00003 0.00002 0.00454 0.00456 -1.11358 D3 -2.17543 0.00004 0.00051 0.00224 0.00276 -2.17268 D4 0.98339 0.00006 0.00004 0.00430 0.00434 0.98773 D5 -0.10756 -0.00005 0.00057 0.00126 0.00182 -0.10573 D6 3.05126 -0.00003 0.00009 0.00332 0.00341 3.05467 D7 3.08990 -0.00007 -0.00006 -0.00299 -0.00305 3.08684 D8 0.97864 0.00001 -0.00012 -0.00158 -0.00170 0.97694 D9 -1.06547 -0.00005 -0.00009 -0.00246 -0.00255 -1.06802 D10 0.97864 0.00001 -0.00012 -0.00158 -0.00170 0.97694 D11 -1.13261 0.00009 -0.00018 -0.00017 -0.00034 -1.13295 D12 3.10646 0.00002 -0.00015 -0.00105 -0.00119 3.10527 D13 -1.06547 -0.00005 -0.00009 -0.00246 -0.00255 -1.06802 D14 3.10646 0.00002 -0.00015 -0.00105 -0.00119 3.10527 D15 1.06235 -0.00004 -0.00012 -0.00193 -0.00204 1.06031 D16 -3.12690 0.00001 -0.00041 0.00094 0.00053 -3.12637 D17 0.01534 0.00012 0.00001 0.00403 0.00404 0.01938 D18 -0.00320 -0.00002 0.00009 -0.00120 -0.00111 -0.00431 D19 3.13904 0.00010 0.00050 0.00189 0.00239 3.14143 D20 2.00623 0.00001 0.00049 0.00248 0.00297 2.00920 D21 -1.11814 0.00003 0.00002 0.00454 0.00456 -1.11358 D22 -2.17543 0.00004 0.00051 0.00224 0.00276 -2.17268 D23 0.98339 0.00006 0.00004 0.00430 0.00434 0.98773 D24 -0.10756 -0.00005 0.00057 0.00126 0.00182 -0.10573 D25 3.05126 -0.00003 0.00009 0.00332 0.00341 3.05467 D26 0.01534 0.00012 0.00001 0.00403 0.00404 0.01938 D27 -3.12690 0.00001 -0.00041 0.00094 0.00053 -3.12637 D28 3.13904 0.00010 0.00050 0.00189 0.00239 3.14143 D29 -0.00320 -0.00002 0.00009 -0.00120 -0.00111 -0.00431 Item Value Threshold Converged? Maximum Force 0.000296 0.000450 YES RMS Force 0.000077 0.000300 YES Maximum Displacement 0.013792 0.001800 NO RMS Displacement 0.003639 0.001200 NO Predicted change in Energy=-1.936991D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.633110 -0.433402 -0.647338 2 6 0 0.323705 0.731272 -1.555165 3 6 0 1.132694 1.745588 -1.776316 4 6 0 -0.329569 -0.472944 0.570268 5 6 0 -0.069853 -1.679973 1.437434 6 6 0 0.366969 -1.632368 2.678050 7 1 0 0.534818 -1.363417 -1.201043 8 1 0 1.653556 -0.369949 -0.288359 9 1 0 -0.644012 0.707734 -2.027380 10 1 0 0.859037 2.558087 -2.422131 11 1 0 2.105218 1.803721 -1.322917 12 1 0 -1.353160 -0.499214 0.205921 13 1 0 -0.207970 0.437074 1.145840 14 1 0 -0.249115 -2.634110 0.971060 15 1 0 0.557197 -0.699380 3.176146 16 1 0 0.549175 -2.522819 3.249029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508757 0.000000 3 C 2.504431 1.316134 0.000000 4 C 1.552701 2.528709 3.544934 0.000000 5 C 2.528709 3.863242 4.848585 1.508757 0.000000 6 C 3.544934 4.848585 5.642543 2.504431 1.316134 7 H 1.086820 2.134876 3.217811 2.162787 2.725324 8 H 1.083606 2.141493 2.638335 2.163477 2.768512 9 H 2.199487 1.077041 2.072887 2.870653 4.246850 10 H 3.485676 2.091760 1.073368 4.422034 5.806912 11 H 2.761925 2.092337 1.074594 3.833477 4.948393 12 H 2.162787 2.725324 3.892026 1.086820 2.134876 13 H 2.163477 2.768512 3.471108 1.083606 2.141493 14 H 2.870653 4.246850 5.351563 2.199487 1.077041 15 H 3.833477 4.948393 5.553013 2.761925 2.092337 16 H 4.422034 5.806912 6.619205 3.485676 2.091760 6 7 8 9 10 6 C 0.000000 7 H 3.892026 0.000000 8 H 3.471108 1.752582 0.000000 9 H 5.351563 2.522328 3.076429 0.000000 10 H 6.619205 4.119995 3.709129 2.416359 0.000000 11 H 5.553013 3.537198 2.449316 3.042322 1.824912 12 H 3.217811 2.508157 3.049813 2.635762 4.598647 13 H 2.638335 3.049813 2.484652 3.214454 4.285746 14 H 2.072887 2.635762 3.214454 4.507162 6.300845 15 H 1.074594 4.427327 3.648743 5.522640 6.484050 16 H 1.073368 4.598647 4.285746 6.300845 7.620608 11 12 13 14 15 11 H 0.000000 12 H 4.427327 0.000000 13 H 3.648743 1.752582 0.000000 14 H 5.522641 2.522328 3.076429 0.000000 15 H 5.376193 3.537198 2.449316 3.042322 0.000000 16 H 6.484050 4.119995 3.709129 2.416359 1.824912 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.558214 -0.308438 0.539553 2 6 0 1.929603 -0.346896 -0.088269 3 6 0 2.821271 0.617343 -0.002367 4 6 0 -0.558214 -0.308438 -0.539553 5 6 0 -1.929603 -0.346896 0.088269 6 6 0 -2.821271 0.617343 0.002367 7 1 0 0.425759 -1.176758 1.179594 8 1 0 0.451812 0.575488 1.157255 9 1 0 2.156490 -1.234641 -0.654352 10 1 0 3.779965 0.546561 -0.479875 11 1 0 2.630591 1.517295 0.553043 12 1 0 -0.425759 -1.176758 -1.179594 13 1 0 -0.451812 0.575488 -1.157255 14 1 0 -2.156490 -1.234641 0.654352 15 1 0 -2.630591 1.517295 -0.553043 16 1 0 -3.779965 0.546561 0.479875 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4158387 1.4220429 1.3775661 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.2969742534 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4495564. SCF Done: E(RHF) = -231.692602130 A.U. after 14 cycles Convg = 0.2373D-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 -0.000107070 -0.000019548 0.000058040 2 6 0.000007208 0.000125920 0.000090279 3 6 0.000007687 -0.000074390 -0.000104214 4 6 0.000043438 -0.000034691 -0.000110109 5 6 0.000150051 0.000008129 0.000038412 6 6 -0.000125358 -0.000025926 0.000007903 7 1 0.000024601 -0.000061012 0.000012597 8 1 -0.000000982 -0.000014048 -0.000002558 9 1 0.000012307 -0.000011436 -0.000003653 10 1 0.000007697 0.000025826 0.000006729 11 1 -0.000026705 0.000028180 0.000035272 12 1 -0.000038870 0.000048849 -0.000024275 13 1 -0.000011579 0.000003341 -0.000007721 14 1 -0.000012667 0.000011130 0.000003359 15 1 0.000048549 -0.000009555 -0.000017389 16 1 0.000021692 -0.000000771 0.000017326 ------------------------------------------------------------------- Cartesian Forces: Max 0.000150051 RMS 0.000051734 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000119205 RMS 0.000027755 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= 7.08D-01 RLast= 1.53D-02 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00190 0.00237 0.00246 0.01260 0.01942 Eigenvalues --- 0.02681 0.02681 0.02956 0.04088 0.04224 Eigenvalues --- 0.04408 0.05368 0.05533 0.08380 0.08965 Eigenvalues --- 0.12623 0.12714 0.14867 0.15923 0.15998 Eigenvalues --- 0.16000 0.16000 0.16073 0.20569 0.21955 Eigenvalues --- 0.22000 0.22722 0.27653 0.28519 0.28868 Eigenvalues --- 0.37082 0.37204 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37235 0.37327 0.37476 Eigenvalues --- 0.53930 0.636971000.000001000.000001000.00000 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=-2.21679258D-07. Quartic linear search produced a step of -0.22575. Iteration 1 RMS(Cart)= 0.00039612 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85114 0.00006 0.00009 0.00000 0.00009 2.85123 R2 2.93418 -0.00012 0.00027 -0.00064 -0.00038 2.93380 R3 2.05379 0.00004 -0.00002 0.00012 0.00010 2.05389 R4 2.04772 0.00000 -0.00001 0.00002 0.00000 2.04772 R5 2.48713 -0.00001 0.00004 -0.00010 -0.00006 2.48707 R6 2.03531 -0.00001 -0.00001 -0.00001 -0.00002 2.03530 R7 2.02837 0.00001 0.00001 0.00001 0.00003 2.02840 R8 2.03069 -0.00001 0.00002 -0.00004 -0.00002 2.03067 R9 2.85114 0.00006 0.00009 0.00000 0.00009 2.85123 R10 2.05379 0.00004 -0.00002 0.00012 0.00010 2.05389 R11 2.04772 0.00000 -0.00001 0.00002 0.00000 2.04772 R12 2.48713 -0.00001 0.00004 -0.00010 -0.00006 2.48707 R13 2.03531 -0.00001 -0.00001 -0.00001 -0.00002 2.03530 R14 2.03069 -0.00001 0.00002 -0.00004 -0.00002 2.03067 R15 2.02837 0.00001 0.00001 0.00001 0.00003 2.02840 A1 1.94374 -0.00002 -0.00001 -0.00001 -0.00002 1.94373 A2 1.91290 0.00004 0.00032 -0.00003 0.00029 1.91319 A3 1.92543 0.00000 0.00003 -0.00012 -0.00008 1.92535 A4 1.89827 -0.00001 -0.00012 0.00020 0.00008 1.89835 A5 1.90241 0.00000 -0.00022 0.00015 -0.00007 1.90234 A6 1.87974 -0.00002 0.00000 -0.00020 -0.00020 1.87954 A7 2.17727 0.00005 0.00012 0.00002 0.00014 2.17741 A8 2.01661 -0.00003 -0.00004 -0.00006 -0.00010 2.01652 A9 2.08915 -0.00002 -0.00007 0.00005 -0.00003 2.08913 A10 2.12676 0.00002 0.00009 0.00001 0.00010 2.12686 A11 2.12596 -0.00001 0.00002 -0.00006 -0.00004 2.12592 A12 2.03046 -0.00002 -0.00011 0.00006 -0.00005 2.03041 A13 1.94374 -0.00002 -0.00001 -0.00001 -0.00002 1.94373 A14 1.89827 -0.00001 -0.00012 0.00020 0.00008 1.89835 A15 1.90241 0.00000 -0.00022 0.00015 -0.00007 1.90234 A16 1.91290 0.00004 0.00032 -0.00003 0.00029 1.91319 A17 1.92543 0.00000 0.00003 -0.00012 -0.00008 1.92535 A18 1.87974 -0.00002 0.00000 -0.00020 -0.00020 1.87954 A19 2.17727 0.00005 0.00012 0.00002 0.00014 2.17741 A20 2.01661 -0.00003 -0.00004 -0.00006 -0.00010 2.01652 A21 2.08915 -0.00002 -0.00007 0.00005 -0.00003 2.08913 A22 2.12596 -0.00001 0.00002 -0.00006 -0.00004 2.12592 A23 2.12676 0.00002 0.00009 0.00001 0.00010 2.12686 A24 2.03046 -0.00002 -0.00011 0.00006 -0.00005 2.03041 D1 2.00920 0.00000 -0.00067 0.00102 0.00035 2.00955 D2 -1.11358 -0.00002 -0.00103 0.00048 -0.00054 -1.11413 D3 -2.17268 0.00001 -0.00062 0.00125 0.00063 -2.17205 D4 0.98773 -0.00001 -0.00098 0.00071 -0.00027 0.98746 D5 -0.10573 0.00001 -0.00041 0.00092 0.00051 -0.10523 D6 3.05467 -0.00001 -0.00077 0.00038 -0.00039 3.05428 D7 3.08684 0.00003 0.00069 0.00005 0.00074 3.08758 D8 0.97694 0.00000 0.00038 -0.00004 0.00034 0.97729 D9 -1.06802 0.00002 0.00058 0.00000 0.00057 -1.06744 D10 0.97694 0.00000 0.00038 -0.00004 0.00034 0.97729 D11 -1.13295 -0.00004 0.00008 -0.00013 -0.00006 -1.13301 D12 3.10527 -0.00001 0.00027 -0.00009 0.00018 3.10545 D13 -1.06802 0.00002 0.00058 0.00000 0.00057 -1.06744 D14 3.10527 -0.00001 0.00027 -0.00009 0.00018 3.10545 D15 1.06031 0.00001 0.00046 -0.00005 0.00041 1.06072 D16 -3.12637 0.00000 -0.00012 0.00011 -0.00001 -3.12638 D17 0.01938 -0.00006 -0.00091 -0.00060 -0.00151 0.01786 D18 -0.00431 0.00002 0.00025 0.00067 0.00092 -0.00340 D19 3.14143 -0.00003 -0.00054 -0.00004 -0.00058 3.14085 D20 2.00920 0.00000 -0.00067 0.00102 0.00035 2.00955 D21 -1.11358 -0.00002 -0.00103 0.00048 -0.00054 -1.11413 D22 -2.17268 0.00001 -0.00062 0.00125 0.00063 -2.17205 D23 0.98773 -0.00001 -0.00098 0.00071 -0.00027 0.98746 D24 -0.10573 0.00001 -0.00041 0.00092 0.00051 -0.10523 D25 3.05467 -0.00001 -0.00077 0.00038 -0.00039 3.05428 D26 0.01938 -0.00006 -0.00091 -0.00060 -0.00151 0.01786 D27 -3.12637 0.00000 -0.00012 0.00011 -0.00001 -3.12638 D28 3.14143 -0.00003 -0.00054 -0.00004 -0.00058 3.14085 D29 -0.00431 0.00002 0.00025 0.00067 0.00092 -0.00340 Item Value Threshold Converged? Maximum Force 0.000119 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.001408 0.001800 YES RMS Displacement 0.000396 0.001200 YES Predicted change in Energy=-2.384781D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5088 -DE/DX = 0.0001 ! ! R2 R(1,4) 1.5527 -DE/DX = -0.0001 ! ! R3 R(1,7) 1.0868 -DE/DX = 0.0 ! ! R4 R(1,8) 1.0836 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3161 -DE/DX = 0.0 ! ! R6 R(2,9) 1.077 -DE/DX = 0.0 ! ! R7 R(3,10) 1.0734 -DE/DX = 0.0 ! ! R8 R(3,11) 1.0746 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5088 -DE/DX = 0.0001 ! ! R10 R(4,12) 1.0868 -DE/DX = 0.0 ! ! R11 R(4,13) 1.0836 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3161 -DE/DX = 0.0 ! ! R13 R(5,14) 1.077 -DE/DX = 0.0 ! ! R14 R(6,15) 1.0746 -DE/DX = 0.0 ! ! R15 R(6,16) 1.0734 -DE/DX = 0.0 ! ! A1 A(2,1,4) 111.3683 -DE/DX = 0.0 ! ! A2 A(2,1,7) 109.6011 -DE/DX = 0.0 ! ! A3 A(2,1,8) 110.3193 -DE/DX = 0.0 ! ! A4 A(4,1,7) 108.7631 -DE/DX = 0.0 ! ! A5 A(4,1,8) 109.0001 -DE/DX = 0.0 ! ! A6 A(7,1,8) 107.7014 -DE/DX = 0.0 ! ! A7 A(1,2,3) 124.7483 -DE/DX = 0.0 ! ! A8 A(1,2,9) 115.5435 -DE/DX = 0.0 ! ! A9 A(3,2,9) 119.6996 -DE/DX = 0.0 ! ! A10 A(2,3,10) 121.8543 -DE/DX = 0.0 ! ! A11 A(2,3,11) 121.8085 -DE/DX = 0.0 ! ! A12 A(10,3,11) 116.3368 -DE/DX = 0.0 ! ! A13 A(1,4,5) 111.3683 -DE/DX = 0.0 ! ! A14 A(1,4,12) 108.7631 -DE/DX = 0.0 ! ! A15 A(1,4,13) 109.0001 -DE/DX = 0.0 ! ! A16 A(5,4,12) 109.6011 -DE/DX = 0.0 ! ! A17 A(5,4,13) 110.3193 -DE/DX = 0.0 ! ! A18 A(12,4,13) 107.7014 -DE/DX = 0.0 ! ! A19 A(4,5,6) 124.7483 -DE/DX = 0.0 ! ! A20 A(4,5,14) 115.5435 -DE/DX = 0.0 ! ! A21 A(6,5,14) 119.6996 -DE/DX = 0.0 ! ! A22 A(5,6,15) 121.8085 -DE/DX = 0.0 ! ! A23 A(5,6,16) 121.8543 -DE/DX = 0.0 ! ! A24 A(15,6,16) 116.3368 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 115.1187 -DE/DX = 0.0 ! ! D2 D(4,1,2,9) -63.8036 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -124.4852 -DE/DX = 0.0 ! ! D4 D(7,1,2,9) 56.5925 -DE/DX = 0.0 ! ! D5 D(8,1,2,3) -6.0581 -DE/DX = 0.0 ! ! D6 D(8,1,2,9) 175.0196 -DE/DX = 0.0 ! ! D7 D(2,1,4,5) 176.863 -DE/DX = 0.0 ! ! D8 D(2,1,4,12) 55.9748 -DE/DX = 0.0 ! ! D9 D(2,1,4,13) -61.1929 -DE/DX = 0.0 ! ! D10 D(7,1,4,5) 55.9748 -DE/DX = 0.0 ! ! D11 D(7,1,4,12) -64.9134 -DE/DX = 0.0 ! ! D12 D(7,1,4,13) 177.9189 -DE/DX = 0.0 ! ! D13 D(8,1,4,5) -61.1929 -DE/DX = 0.0 ! ! D14 D(8,1,4,12) 177.9189 -DE/DX = 0.0 ! ! D15 D(8,1,4,13) 60.7512 -DE/DX = 0.0 ! ! D16 D(1,2,3,10) -179.1278 -DE/DX = 0.0 ! ! D17 D(1,2,3,11) 1.1102 -DE/DX = -0.0001 ! ! D18 D(9,2,3,10) -0.2472 -DE/DX = 0.0 ! ! D19 D(9,2,3,11) 179.9908 -DE/DX = 0.0 ! ! D20 D(1,4,5,6) 115.1187 -DE/DX = 0.0 ! ! D21 D(1,4,5,14) -63.8036 -DE/DX = 0.0 ! ! D22 D(12,4,5,6) -124.4852 -DE/DX = 0.0 ! ! D23 D(12,4,5,14) 56.5925 -DE/DX = 0.0 ! ! D24 D(13,4,5,6) -6.0581 -DE/DX = 0.0 ! ! D25 D(13,4,5,14) 175.0196 -DE/DX = 0.0 ! ! D26 D(4,5,6,15) 1.1102 -DE/DX = -0.0001 ! ! D27 D(4,5,6,16) -179.1277 -DE/DX = 0.0 ! ! D28 D(14,5,6,15) 179.9908 -DE/DX = 0.0 ! ! D29 D(14,5,6,16) -0.2472 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.633110 -0.433402 -0.647338 2 6 0 0.323705 0.731272 -1.555165 3 6 0 1.132694 1.745588 -1.776316 4 6 0 -0.329569 -0.472944 0.570268 5 6 0 -0.069853 -1.679973 1.437434 6 6 0 0.366969 -1.632368 2.678050 7 1 0 0.534818 -1.363417 -1.201043 8 1 0 1.653556 -0.369949 -0.288359 9 1 0 -0.644012 0.707734 -2.027380 10 1 0 0.859037 2.558087 -2.422131 11 1 0 2.105218 1.803721 -1.322917 12 1 0 -1.353160 -0.499214 0.205921 13 1 0 -0.207970 0.437074 1.145840 14 1 0 -0.249115 -2.634110 0.971060 15 1 0 0.557197 -0.699380 3.176146 16 1 0 0.549175 -2.522819 3.249029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508757 0.000000 3 C 2.504431 1.316134 0.000000 4 C 1.552701 2.528709 3.544934 0.000000 5 C 2.528709 3.863242 4.848585 1.508757 0.000000 6 C 3.544934 4.848585 5.642543 2.504431 1.316134 7 H 1.086820 2.134876 3.217811 2.162787 2.725324 8 H 1.083606 2.141493 2.638335 2.163477 2.768512 9 H 2.199487 1.077041 2.072887 2.870653 4.246850 10 H 3.485676 2.091760 1.073368 4.422034 5.806912 11 H 2.761925 2.092337 1.074594 3.833477 4.948393 12 H 2.162787 2.725324 3.892026 1.086820 2.134876 13 H 2.163477 2.768512 3.471108 1.083606 2.141493 14 H 2.870653 4.246850 5.351563 2.199487 1.077041 15 H 3.833477 4.948393 5.553013 2.761925 2.092337 16 H 4.422034 5.806912 6.619205 3.485676 2.091760 6 7 8 9 10 6 C 0.000000 7 H 3.892026 0.000000 8 H 3.471108 1.752582 0.000000 9 H 5.351563 2.522328 3.076429 0.000000 10 H 6.619205 4.119995 3.709129 2.416359 0.000000 11 H 5.553013 3.537198 2.449316 3.042322 1.824912 12 H 3.217811 2.508157 3.049813 2.635762 4.598647 13 H 2.638335 3.049813 2.484652 3.214454 4.285746 14 H 2.072887 2.635762 3.214454 4.507162 6.300845 15 H 1.074594 4.427327 3.648743 5.522640 6.484050 16 H 1.073368 4.598647 4.285746 6.300845 7.620608 11 12 13 14 15 11 H 0.000000 12 H 4.427327 0.000000 13 H 3.648743 1.752582 0.000000 14 H 5.522641 2.522328 3.076429 0.000000 15 H 5.376193 3.537198 2.449316 3.042322 0.000000 16 H 6.484050 4.119995 3.709129 2.416359 1.824912 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.558214 -0.308438 0.539553 2 6 0 1.929603 -0.346896 -0.088269 3 6 0 2.821271 0.617343 -0.002367 4 6 0 -0.558214 -0.308438 -0.539553 5 6 0 -1.929603 -0.346896 0.088269 6 6 0 -2.821271 0.617343 0.002367 7 1 0 0.425759 -1.176758 1.179594 8 1 0 0.451812 0.575488 1.157255 9 1 0 2.156490 -1.234641 -0.654352 10 1 0 3.779965 0.546561 -0.479875 11 1 0 2.630591 1.517295 0.553043 12 1 0 -0.425759 -1.176758 -1.179594 13 1 0 -0.451812 0.575488 -1.157255 14 1 0 -2.156490 -1.234641 0.654352 15 1 0 -2.630591 1.517295 -0.553043 16 1 0 -3.779965 0.546561 0.479875 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4158387 1.4220429 1.3775661 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17262 -11.17239 -11.16818 -11.16798 -11.15762 Alpha occ. eigenvalues -- -11.15761 -1.09900 -1.05386 -0.97648 -0.86594 Alpha occ. eigenvalues -- -0.75995 -0.75534 -0.66086 -0.63385 -0.60298 Alpha occ. eigenvalues -- -0.59558 -0.54872 -0.51603 -0.50739 -0.48290 Alpha occ. eigenvalues -- -0.46336 -0.37323 -0.35178 Alpha virt. eigenvalues -- 0.18365 0.19672 0.27886 0.29809 0.30483 Alpha virt. eigenvalues -- 0.30702 0.33667 0.35885 0.36290 0.36855 Alpha virt. eigenvalues -- 0.38330 0.39351 0.43969 0.51373 0.52703 Alpha virt. eigenvalues -- 0.60491 0.60505 0.86234 0.89313 0.93986 Alpha virt. eigenvalues -- 0.94994 0.97512 0.99922 1.01457 1.01999 Alpha virt. eigenvalues -- 1.08625 1.10566 1.12083 1.12151 1.12690 Alpha virt. eigenvalues -- 1.16559 1.19381 1.28794 1.31670 1.34272 Alpha virt. eigenvalues -- 1.36632 1.38629 1.39105 1.41126 1.41348 Alpha virt. eigenvalues -- 1.45483 1.47154 1.62025 1.64210 1.73402 Alpha virt. eigenvalues -- 1.73434 1.79844 1.99837 2.14847 2.23381 Alpha virt. eigenvalues -- 2.53133 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.464795 0.272526 -0.079816 0.233810 -0.081831 0.000818 2 C 0.272526 5.269591 0.545260 -0.081831 0.004569 -0.000035 3 C -0.079816 0.545260 5.194415 0.000818 -0.000035 0.000000 4 C 0.233810 -0.081831 0.000818 5.464795 0.272526 -0.079816 5 C -0.081831 0.004569 -0.000035 0.272526 5.269591 0.545260 6 C 0.000818 -0.000035 0.000000 -0.079816 0.545260 5.194415 7 H 0.385483 -0.048162 0.000970 -0.050083 0.000339 0.000193 8 H 0.389218 -0.047367 0.001734 -0.042637 0.000417 0.000843 9 H -0.040287 0.397897 -0.040741 -0.000072 -0.000063 0.000000 10 H 0.002632 -0.051339 0.396085 -0.000068 0.000001 0.000000 11 H -0.001869 -0.054729 0.399774 0.000054 -0.000002 0.000000 12 H -0.050083 0.000339 0.000193 0.385483 -0.048162 0.000970 13 H -0.042637 0.000417 0.000843 0.389218 -0.047367 0.001734 14 H -0.000072 -0.000063 0.000000 -0.040287 0.397897 -0.040741 15 H 0.000054 -0.000002 0.000000 -0.001869 -0.054729 0.399774 16 H -0.000068 0.000001 0.000000 0.002632 -0.051339 0.396085 7 8 9 10 11 12 1 C 0.385483 0.389218 -0.040287 0.002632 -0.001869 -0.050083 2 C -0.048162 -0.047367 0.397897 -0.051339 -0.054729 0.000339 3 C 0.000970 0.001734 -0.040741 0.396085 0.399774 0.000193 4 C -0.050083 -0.042637 -0.000072 -0.000068 0.000054 0.385483 5 C 0.000339 0.000417 -0.000063 0.000001 -0.000002 -0.048162 6 C 0.000193 0.000843 0.000000 0.000000 0.000000 0.000970 7 H 0.512195 -0.022493 -0.000487 -0.000063 0.000058 -0.000960 8 H -0.022493 0.487975 0.002133 0.000057 0.002200 0.003072 9 H -0.000487 0.002133 0.460042 -0.002132 0.002313 0.001577 10 H -0.000063 0.000057 -0.002132 0.466473 -0.021607 0.000000 11 H 0.000058 0.002200 0.002313 -0.021607 0.468184 0.000004 12 H -0.000960 0.003072 0.001577 0.000000 0.000004 0.512195 13 H 0.003072 -0.001117 0.000191 -0.000009 0.000054 -0.022493 14 H 0.001577 0.000191 0.000002 0.000000 0.000000 -0.000487 15 H 0.000004 0.000054 0.000000 0.000000 0.000000 0.000058 16 H 0.000000 -0.000009 0.000000 0.000000 0.000000 -0.000063 13 14 15 16 1 C -0.042637 -0.000072 0.000054 -0.000068 2 C 0.000417 -0.000063 -0.000002 0.000001 3 C 0.000843 0.000000 0.000000 0.000000 4 C 0.389218 -0.040287 -0.001869 0.002632 5 C -0.047367 0.397897 -0.054729 -0.051339 6 C 0.001734 -0.040741 0.399774 0.396085 7 H 0.003072 0.001577 0.000004 0.000000 8 H -0.001117 0.000191 0.000054 -0.000009 9 H 0.000191 0.000002 0.000000 0.000000 10 H -0.000009 0.000000 0.000000 0.000000 11 H 0.000054 0.000000 0.000000 0.000000 12 H -0.022493 -0.000487 0.000058 -0.000063 13 H 0.487975 0.002133 0.002200 0.000057 14 H 0.002133 0.460042 0.002313 -0.002132 15 H 0.002200 0.002313 0.468184 -0.021607 16 H 0.000057 -0.002132 -0.021607 0.466473 Mulliken atomic charges: 1 1 C -0.452675 2 C -0.207072 3 C -0.419500 4 C -0.452675 5 C -0.207072 6 C -0.419500 7 H 0.218355 8 H 0.225729 9 H 0.219627 10 H 0.209970 11 H 0.205566 12 H 0.218355 13 H 0.225729 14 H 0.219627 15 H 0.205566 16 H 0.209970 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.008591 2 C 0.012555 3 C -0.003964 4 C -0.008591 5 C 0.012555 6 C -0.003964 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 894.9290 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.2027 Z= 0.0000 Tot= 0.2027 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.1942 YY= -37.1321 ZZ= -40.7029 XY= 0.0000 XZ= -1.8670 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1845 YY= 1.8776 ZZ= -1.6932 XY= 0.0000 XZ= -1.8670 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0872 ZZZ= 0.0000 XYY= 0.0000 XXY= 4.8052 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.7210 YYZ= 0.0000 XYZ= 5.0283 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -986.3201 YYYY= -120.6270 ZZZZ= -94.9306 XXXY= 0.0000 XXXZ= -41.5578 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -1.2307 ZZZY= 0.0000 XXYY= -185.2540 XXZZ= -198.6869 YYZZ= -33.6400 XXYZ= 0.0000 YYXZ= 1.9465 ZZXY= 0.0000 N-N= 2.132969742534D+02 E-N=-9.647747438536D+02 KE= 2.312829157392D+02 1|1|UNPC-UNK|FOpt|RHF|3-21G|C6H10|PCUSER|22-Oct-2012|0||# OPT HF/3-21G GEOM=CONNECTIVITY||Title Card Required||0,1|C,0.2820862075,-0.1500708 373,-0.7718550453|C,-0.0273188435,1.0146035923,-1.6796815385|C,0.78167 08577,2.0289192002,-1.9008325298|C,-0.6805926892,-0.1896130758,0.44575 17038|C,-0.420876338,-1.3966417774,1.3129172497|C,0.0159459252,-1.3490 366638,2.5535333518|H,0.183794191,-1.0800855912,-1.3255592983|H,1.3025 324407,-0.0866182666,-0.4128757615|H,-0.9950357223,0.9910646723,-2.151 8965239|H,0.5080136932,2.8414177179,-2.5466471893|H,1.754194436,2.0870 521666,-1.4474333125|H,-1.704183313,-0.2158826269,0.0814039179|H,-0.55 89935988,0.7204051769,1.0213238624|H,-0.6001383242,-2.3507789842,0.846 543621|H,0.2061738775,-0.416049083,3.0516296307|H,0.1981516012,-2.2394 8781,3.1245119041||Version=IA32W-G03RevC.01|State=1-A|HF=-231.6926021| RMSD=2.373e-009|RMSF=5.173e-005|Dipole=-0.0515173,-0.043913,-0.0421574 |PG=C01 [X(C6H10)]||@ I am not a vegetarian because I love animals; I am a vegetarian because I hate plants. -- A. Whitney Brown Job cpu time: 0 days 0 hours 0 minutes 37.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Mon Oct 22 16:52:59 2012.