Entering Link 1 = C:\G03W\l1.exe PID= 2244. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, 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 E.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, V. Bakken, 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-G03RevE.01 11-Sep-2007 04-Nov-2010 ****************************************** %mem=500MB %chk=\\icfs16.cc.ic.ac.uk\shl108\Desktop\Computational Lab 3\antib.chk -------------------------------- # 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(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 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 -3.07474 0.07174 -0.20731 H -3.12178 -0.14223 -1.25464 H -3.96586 0.32708 0.32712 C -1.88654 0.01934 0.4423 H -1.8395 0.2333 1.48963 C -0.60401 -0.34817 -0.32689 H -0.69352 -0.02707 -1.34364 H -0.46272 -1.40843 -0.29882 C 0.60401 0.34817 0.32689 H 0.69352 0.02707 1.34364 H 0.46272 1.40843 0.29882 C 1.88654 -0.01934 -0.4423 H 1.8395 -0.2333 -1.48963 C 3.07474 -0.07174 0.20731 H 3.12178 0.14223 1.25464 H 3.96586 -0.32708 -0.32712 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! R8 R(6,9) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.54 estimate D2E/DX2 ! ! R12 R(12,13) 1.07 estimate D2E/DX2 ! ! R13 R(12,14) 1.3552 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.0 estimate D2E/DX2 ! ! A5 A(1,4,6) 120.0 estimate D2E/DX2 ! ! A6 A(5,4,6) 120.0 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.4712 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.4712 estimate D2E/DX2 ! ! A9 A(4,6,9) 109.4712 estimate D2E/DX2 ! ! A10 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.4712 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.4712 estimate D2E/DX2 ! ! A15 A(6,9,12) 109.4712 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A19 A(9,12,13) 120.0 estimate D2E/DX2 ! ! A20 A(9,12,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A22 A(12,14,15) 120.0 estimate D2E/DX2 ! ! A23 A(12,14,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -180.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.0 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -0.0001 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 179.9999 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 30.0 estimate D2E/DX2 ! ! D6 D(1,4,6,8) -90.0 estimate D2E/DX2 ! ! D7 D(1,4,6,9) 150.0 estimate D2E/DX2 ! ! D8 D(5,4,6,7) -150.0 estimate D2E/DX2 ! ! D9 D(5,4,6,8) 90.0 estimate D2E/DX2 ! ! D10 D(5,4,6,9) -30.0 estimate D2E/DX2 ! ! D11 D(4,6,9,10) 60.0 estimate D2E/DX2 ! ! D12 D(4,6,9,11) -60.0 estimate D2E/DX2 ! ! D13 D(4,6,9,12) -180.0 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 180.0 estimate D2E/DX2 ! ! D15 D(7,6,9,11) 60.0 estimate D2E/DX2 ! ! D16 D(7,6,9,12) -60.0 estimate D2E/DX2 ! ! D17 D(8,6,9,10) -60.0 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 180.0 estimate D2E/DX2 ! ! D19 D(8,6,9,12) 60.0 estimate D2E/DX2 ! ! D20 D(6,9,12,13) 30.0 estimate D2E/DX2 ! ! D21 D(6,9,12,14) -150.0 estimate D2E/DX2 ! ! D22 D(10,9,12,13) 150.0 estimate D2E/DX2 ! ! D23 D(10,9,12,14) -30.0 estimate D2E/DX2 ! ! D24 D(11,9,12,13) -90.0 estimate D2E/DX2 ! ! D25 D(11,9,12,14) 90.0 estimate D2E/DX2 ! ! D26 D(9,12,14,15) 0.0 estimate D2E/DX2 ! ! D27 D(9,12,14,16) 180.0 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 180.0 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.074745 0.071740 -0.207311 2 1 0 -3.121782 -0.142228 -1.254643 3 1 0 -3.965857 0.327082 0.327123 4 6 0 -1.886540 0.019336 0.442297 5 1 0 -1.839503 0.233304 1.489629 6 6 0 -0.604005 -0.348168 -0.326889 7 1 0 -0.693515 -0.027071 -1.343641 8 1 0 -0.462716 -1.408427 -0.298818 9 6 0 0.604005 0.348169 0.326889 10 1 0 0.693515 0.027072 1.343641 11 1 0 0.462716 1.408428 0.298818 12 6 0 1.886540 -0.019336 -0.442297 13 1 0 1.839503 -0.233304 -1.489629 14 6 0 3.074745 -0.071740 0.207311 15 1 0 3.121782 0.142229 1.254643 16 1 0 3.965857 -0.327084 -0.327123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.853294 0.000000 4 C 1.355200 2.105120 2.105120 0.000000 5 H 2.105120 3.052261 2.425200 1.070000 0.000000 6 C 2.509019 2.691159 3.490808 1.540000 2.272510 7 H 2.640315 2.432624 3.691219 2.148263 3.067328 8 H 3.003658 3.096368 3.959266 2.148263 2.790944 9 C 3.727598 4.077159 4.569911 2.514809 2.708485 10 H 4.075197 4.619116 4.778395 2.732978 2.545589 11 H 3.815302 4.203142 4.558768 2.732978 2.845902 12 C 4.967682 5.075264 5.912915 3.875582 4.204707 13 H 5.087949 4.967682 6.108750 4.204707 4.756972 14 C 6.165121 6.367042 7.052906 4.967682 5.087949 15 H 6.367042 6.734948 7.150461 5.075264 4.967682 16 H 7.052906 7.150461 7.985490 5.912914 6.108749 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 C 1.540000 2.148263 2.148263 0.000000 10 H 2.148263 3.024610 2.468846 1.070000 0.000000 11 H 2.148263 2.468846 3.024610 1.070000 1.747303 12 C 2.514809 2.732978 2.732978 1.540000 2.148263 13 H 2.708485 2.545589 2.845902 2.272510 3.067328 14 C 3.727598 4.075197 3.815302 2.509019 2.640315 15 H 4.077159 4.619116 4.203142 2.691159 2.432624 16 H 4.569911 4.778395 4.558768 3.490808 3.691218 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 H 2.790944 1.070000 0.000000 14 C 3.003658 1.355200 2.105120 0.000000 15 H 3.096368 2.105120 3.052261 1.070000 0.000000 16 H 3.959267 2.105120 2.425200 1.070000 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 3.077006 -0.156562 0.098496 2 1 0 3.131918 -1.219232 0.210817 3 1 0 3.965229 0.435667 0.170790 4 6 0 1.882488 0.439273 -0.135327 5 1 0 1.827576 1.501943 -0.247648 6 6 0 0.604112 -0.413094 -0.239379 7 1 0 0.705598 -1.284486 0.373219 8 1 0 0.453884 -0.707970 -1.256915 9 6 0 -0.604112 0.413094 0.239379 10 1 0 -0.705598 1.284486 -0.373219 11 1 0 -0.453884 0.707970 1.256915 12 6 0 -1.882488 -0.439273 0.135328 13 1 0 -1.827576 -1.501943 0.247648 14 6 0 -3.077006 0.156562 -0.098496 15 1 0 -3.131918 1.219232 -0.210817 16 1 0 -3.965228 -0.435667 -0.170792 --------------------------------------------------------------------- Rotational constants (GHZ): 18.4753050 1.3077883 1.2564107 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 210.9458801439 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 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= 4895564. SCF Done: E(RHF) = -231.680294541 A.U. after 11 cycles Convg = 0.5558D-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 -- -11.17775 -11.17767 -11.16606 -11.16587 -11.16000 Alpha occ. eigenvalues -- -11.15999 -1.09393 -1.04196 -0.97178 -0.85583 Alpha occ. eigenvalues -- -0.77345 -0.75196 -0.64559 -0.63883 -0.61240 Alpha occ. eigenvalues -- -0.57884 -0.55870 -0.52410 -0.50411 -0.49123 Alpha occ. eigenvalues -- -0.45671 -0.35517 -0.35105 Alpha virt. eigenvalues -- 0.17150 0.18763 0.28700 0.29418 0.29650 Alpha virt. eigenvalues -- 0.31809 0.32573 0.34126 0.36496 0.38612 Alpha virt. eigenvalues -- 0.38880 0.39510 0.45564 0.48310 0.51535 Alpha virt. eigenvalues -- 0.57147 0.57991 0.87976 0.90507 0.94503 Alpha virt. eigenvalues -- 0.96264 0.99667 0.99825 1.00956 1.03597 Alpha virt. eigenvalues -- 1.07069 1.09959 1.10139 1.10410 1.13376 Alpha virt. eigenvalues -- 1.19881 1.22898 1.28471 1.32257 1.33573 Alpha virt. eigenvalues -- 1.37416 1.38031 1.39345 1.41156 1.44614 Alpha virt. eigenvalues -- 1.45057 1.45400 1.61935 1.66986 1.68049 Alpha virt. eigenvalues -- 1.75404 1.76053 2.01746 2.04948 2.16767 Alpha virt. eigenvalues -- 2.57588 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.213514 0.400332 0.393662 0.540405 -0.038773 -0.085311 2 H 0.400332 0.463262 -0.018968 -0.054113 0.001977 -0.001583 3 H 0.393662 -0.018968 0.465117 -0.051049 -0.001300 0.002666 4 C 0.540405 -0.054113 -0.051049 5.278820 0.398196 0.277539 5 H -0.038773 0.001977 -0.001300 0.398196 0.446657 -0.032422 6 C -0.085311 -0.001583 0.002666 0.277539 -0.032422 5.451121 7 H -0.000133 0.001584 0.000062 -0.045351 0.001724 0.392744 8 H -0.001327 0.000271 -0.000059 -0.045504 0.001060 0.382889 9 C 0.002974 0.000020 -0.000074 -0.079870 -0.002282 0.235494 10 H 0.000064 0.000001 0.000001 -0.001007 0.001669 -0.044334 11 H 0.000133 0.000007 -0.000003 0.000297 0.000477 -0.046820 12 C -0.000074 0.000000 0.000000 0.004563 0.000020 -0.079870 13 H 0.000000 0.000000 0.000000 0.000020 0.000001 -0.002282 14 C 0.000000 0.000000 0.000000 -0.000074 0.000000 0.002974 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000020 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000074 7 8 9 10 11 12 1 C -0.000133 -0.001327 0.002974 0.000064 0.000133 -0.000074 2 H 0.001584 0.000271 0.000020 0.000001 0.000007 0.000000 3 H 0.000062 -0.000059 -0.000074 0.000001 -0.000003 0.000000 4 C -0.045351 -0.045504 -0.079870 -0.001007 0.000297 0.004563 5 H 0.001724 0.001060 -0.002282 0.001669 0.000477 0.000020 6 C 0.392744 0.382889 0.235494 -0.044334 -0.046820 -0.079870 7 H 0.490198 -0.022753 -0.044334 0.003005 -0.001510 -0.001007 8 H -0.022753 0.492632 -0.046820 -0.001510 0.003303 0.000297 9 C -0.044334 -0.046820 5.451121 0.392744 0.382889 0.277539 10 H 0.003005 -0.001510 0.392744 0.490198 -0.022753 -0.045351 11 H -0.001510 0.003303 0.382889 -0.022753 0.492632 -0.045504 12 C -0.001007 0.000297 0.277539 -0.045351 -0.045504 5.278820 13 H 0.001669 0.000477 -0.032422 0.001724 0.001060 0.398196 14 C 0.000064 0.000133 -0.085311 -0.000133 -0.001327 0.540405 15 H 0.000001 0.000007 -0.001583 0.001584 0.000271 -0.054113 16 H 0.000001 -0.000003 0.002666 0.000062 -0.000059 -0.051049 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000020 -0.000074 0.000000 0.000000 5 H 0.000001 0.000000 0.000000 0.000000 6 C -0.002282 0.002974 0.000020 -0.000074 7 H 0.001669 0.000064 0.000001 0.000001 8 H 0.000477 0.000133 0.000007 -0.000003 9 C -0.032422 -0.085311 -0.001583 0.002666 10 H 0.001724 -0.000133 0.001584 0.000062 11 H 0.001060 -0.001327 0.000271 -0.000059 12 C 0.398196 0.540405 -0.054113 -0.051049 13 H 0.446657 -0.038773 0.001977 -0.001300 14 C -0.038773 5.213514 0.400332 0.393662 15 H 0.001977 0.400332 0.463262 -0.018968 16 H -0.001300 0.393662 -0.018968 0.465117 Mulliken atomic charges: 1 1 C -0.425466 2 H 0.207209 3 H 0.209944 4 C -0.222873 5 H 0.222995 6 C -0.452752 7 H 0.224036 8 H 0.236906 9 C -0.452752 10 H 0.224036 11 H 0.236906 12 C -0.222873 13 H 0.222995 14 C -0.425466 15 H 0.207209 16 H 0.209944 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.008312 2 H 0.000000 3 H 0.000000 4 C 0.000122 5 H 0.000000 6 C 0.008191 7 H 0.000000 8 H 0.000000 9 C 0.008190 10 H 0.000000 11 H 0.000000 12 C 0.000122 13 H 0.000000 14 C -0.008312 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 948.8990 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.3386 YY= -35.9930 ZZ= -42.3036 XY= 0.1693 XZ= 0.7875 YZ= -0.7656 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1268 YY= 3.2187 ZZ= -3.0919 XY= 0.1693 XZ= 0.7875 YZ= -0.7656 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1086.3570 YYYY= -104.5913 ZZZZ= -63.6176 XXXY= 10.6687 XXXZ= 18.9089 YYYX= -0.5440 YYYZ= -3.7502 ZZZX= -0.2719 ZZZY= 1.0095 XXYY= -193.3240 XXZZ= -231.2060 YYZZ= -29.9209 XXYZ= -3.6347 YYXZ= 1.0083 ZZXY= -1.4117 N-N= 2.109458801439D+02 E-N=-9.599511006952D+02 KE= 2.311246842270D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.043401514 0.000737558 0.032904923 2 1 -0.004731408 0.000850267 -0.002115625 3 1 -0.004726698 -0.000367843 -0.003404711 4 6 -0.038733288 -0.005305379 -0.047090850 5 1 0.003855471 -0.001088686 0.002972683 6 6 -0.011763045 0.016524466 0.031285336 7 1 -0.002192897 0.000740449 -0.009189279 8 1 0.002510531 -0.010711461 -0.000574284 9 6 0.011763058 -0.016524399 -0.031285345 10 1 0.002192899 -0.000740453 0.009189277 11 1 -0.002510542 0.010711456 0.000574287 12 6 0.038733297 0.005305407 0.047090840 13 1 -0.003855477 0.001088649 -0.002972674 14 6 -0.043401545 -0.000737727 -0.032904883 15 1 0.004731409 -0.000850258 0.002115619 16 1 0.004726721 0.000367953 0.003404684 ------------------------------------------------------------------- Cartesian Forces: Max 0.047090850 RMS 0.018709222 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.042840191 RMS 0.009138564 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=-1.52786252D-02. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04012018 RMS(Int)= 0.00112764 Iteration 2 RMS(Cart)= 0.00151541 RMS(Int)= 0.00011743 Iteration 3 RMS(Cart)= 0.00000094 RMS(Int)= 0.00011743 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00211 0.00000 0.00544 0.00544 2.02745 R2 2.02201 0.00215 0.00000 0.00554 0.00554 2.02755 R3 2.56096 -0.04284 0.00000 -0.07725 -0.07725 2.48371 R4 2.02201 0.00286 0.00000 0.00738 0.00738 2.02939 R5 2.91018 -0.00881 0.00000 -0.02934 -0.02934 2.88084 R6 2.02201 0.00914 0.00000 0.02358 0.02358 2.04558 R7 2.02201 0.01093 0.00000 0.02820 0.02820 2.05021 R8 2.91018 0.00705 0.00000 0.02348 0.02348 2.93366 R9 2.02201 0.00914 0.00000 0.02358 0.02358 2.04558 R10 2.02201 0.01093 0.00000 0.02820 0.02820 2.05021 R11 2.91018 -0.00881 0.00000 -0.02934 -0.02934 2.88084 R12 2.02201 0.00286 0.00000 0.00738 0.00738 2.02939 R13 2.56096 -0.04284 0.00000 -0.07725 -0.07725 2.48371 R14 2.02201 0.00211 0.00000 0.00544 0.00544 2.02745 R15 2.02201 0.00215 0.00000 0.00554 0.00554 2.02755 A1 2.09440 -0.00687 0.00000 -0.03920 -0.03920 2.05519 A2 2.09440 0.00280 0.00000 0.01596 0.01596 2.11035 A3 2.09440 0.00407 0.00000 0.02324 0.02324 2.11764 A4 2.09440 -0.00393 0.00000 -0.01092 -0.01092 2.08347 A5 2.09440 0.01585 0.00000 0.06735 0.06734 2.16174 A6 2.09440 -0.01191 0.00000 -0.05643 -0.05643 2.03796 A7 1.91063 -0.00436 0.00000 -0.01922 -0.01951 1.89112 A8 1.91063 -0.00255 0.00000 -0.00395 -0.00416 1.90647 A9 1.91063 0.01157 0.00000 0.05541 0.05523 1.96586 A10 1.91063 0.00068 0.00000 -0.01752 -0.01778 1.89286 A11 1.91063 -0.00185 0.00000 -0.00238 -0.00238 1.90825 A12 1.91063 -0.00350 0.00000 -0.01233 -0.01260 1.89803 A13 1.91063 -0.00185 0.00000 -0.00238 -0.00238 1.90825 A14 1.91063 -0.00350 0.00000 -0.01233 -0.01260 1.89803 A15 1.91063 0.01157 0.00000 0.05541 0.05523 1.96586 A16 1.91063 0.00068 0.00000 -0.01752 -0.01778 1.89286 A17 1.91063 -0.00436 0.00000 -0.01922 -0.01951 1.89112 A18 1.91063 -0.00255 0.00000 -0.00395 -0.00416 1.90647 A19 2.09440 -0.01191 0.00000 -0.05643 -0.05643 2.03796 A20 2.09440 0.01585 0.00000 0.06735 0.06734 2.16174 A21 2.09440 -0.00393 0.00000 -0.01092 -0.01092 2.08347 A22 2.09440 0.00280 0.00000 0.01596 0.01596 2.11035 A23 2.09440 0.00407 0.00000 0.02324 0.02324 2.11764 A24 2.09440 -0.00687 0.00000 -0.03920 -0.03920 2.05519 D1 -3.14159 -0.00039 0.00000 -0.00826 -0.00822 3.13337 D2 0.00000 -0.00053 0.00000 -0.01354 -0.01357 -0.01357 D3 0.00000 -0.00027 0.00000 -0.00546 -0.00542 -0.00542 D4 3.14159 -0.00041 0.00000 -0.01074 -0.01077 3.13082 D5 0.52360 -0.00255 0.00000 -0.05915 -0.05902 0.46458 D6 -1.57080 0.00085 0.00000 -0.02350 -0.02351 -1.59430 D7 2.61799 -0.00039 0.00000 -0.03991 -0.04011 2.57788 D8 -2.61799 -0.00269 0.00000 -0.06443 -0.06424 -2.68223 D9 1.57080 0.00071 0.00000 -0.02878 -0.02873 1.54207 D10 -0.52360 -0.00054 0.00000 -0.04518 -0.04534 -0.56894 D11 1.04720 -0.00061 0.00000 -0.00894 -0.00909 1.03810 D12 -1.04720 0.00182 0.00000 0.02154 0.02143 -1.02577 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 1.04720 0.00244 0.00000 0.03047 0.03052 1.07772 D16 -1.04720 0.00061 0.00000 0.00894 0.00909 -1.03810 D17 -1.04720 -0.00244 0.00000 -0.03047 -0.03052 -1.07772 D18 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D19 1.04720 -0.00182 0.00000 -0.02154 -0.02143 1.02577 D20 0.52360 0.00054 0.00000 0.04518 0.04534 0.56894 D21 -2.61799 0.00039 0.00000 0.03991 0.04011 -2.57788 D22 2.61799 0.00269 0.00000 0.06443 0.06424 2.68223 D23 -0.52360 0.00255 0.00000 0.05915 0.05902 -0.46458 D24 -1.57080 -0.00071 0.00000 0.02878 0.02873 -1.54206 D25 1.57080 -0.00085 0.00000 0.02350 0.02351 1.59430 D26 0.00000 0.00053 0.00000 0.01353 0.01357 0.01357 D27 3.14159 0.00041 0.00000 0.01074 0.01078 -3.13082 D28 3.14159 0.00039 0.00000 0.00826 0.00822 -3.13337 D29 0.00000 0.00027 0.00000 0.00546 0.00543 0.00542 Item Value Threshold Converged? Maximum Force 0.042840 0.000450 NO RMS Force 0.009139 0.000300 NO Maximum Displacement 0.097262 0.001800 NO RMS Displacement 0.039601 0.001200 NO Predicted change in Energy=-8.207752D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.083855 0.078554 -0.201300 2 1 0 -3.173251 -0.100440 -1.255359 3 1 0 -3.976455 0.323390 0.341383 4 6 0 -1.917641 0.002397 0.400021 5 1 0 -1.855392 0.193799 1.454898 6 6 0 -0.617014 -0.353592 -0.311082 7 1 0 -0.707697 -0.067181 -1.351034 8 1 0 -0.465246 -1.426746 -0.262426 9 6 0 0.617013 0.353592 0.311082 10 1 0 0.707697 0.067181 1.351034 11 1 0 0.465246 1.426746 0.262426 12 6 0 1.917641 -0.002397 -0.400021 13 1 0 1.855392 -0.193799 -1.454898 14 6 0 3.083855 -0.078555 0.201300 15 1 0 3.173251 0.100440 1.255358 16 1 0 3.976455 -0.323390 -0.341383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072879 0.000000 3 H 1.072933 1.836941 0.000000 4 C 1.314322 2.080243 2.084512 0.000000 5 H 2.065283 3.028006 2.399087 1.073907 0.000000 6 C 2.506813 2.736803 3.488534 1.524476 2.225288 7 H 2.643720 2.467634 3.701568 2.129553 3.042790 8 H 3.021056 3.174632 3.969402 2.142600 2.740050 9 C 3.746279 4.126256 4.593668 2.560414 2.728853 10 H 4.097040 4.677941 4.798575 2.793031 2.568316 11 H 3.824759 4.227840 4.577373 2.779542 2.885743 12 C 5.006097 5.163177 5.949470 3.917841 4.208919 13 H 5.103122 5.033467 6.124097 4.208919 4.731497 14 C 6.182833 6.424462 7.073130 5.006097 5.103122 15 H 6.424462 6.828041 7.211336 5.163177 5.033467 16 H 7.073130 7.211335 8.008326 5.949470 6.124097 6 7 8 9 10 6 C 0.000000 7 H 1.082476 0.000000 8 H 1.084924 1.758484 0.000000 9 C 1.552424 2.166689 2.160972 0.000000 10 H 2.166688 3.053288 2.492161 1.082476 0.000000 11 H 2.160972 2.492161 3.046917 1.084924 1.758484 12 C 2.560414 2.793031 2.779542 1.524476 2.129553 13 H 2.728853 2.568316 2.885743 2.225288 3.042790 14 C 3.746279 4.097040 3.824759 2.506813 2.643720 15 H 4.126256 4.677941 4.227840 2.736804 2.467634 16 H 4.593668 4.798575 4.577373 3.488534 3.701568 11 12 13 14 15 11 H 0.000000 12 C 2.142600 0.000000 13 H 2.740050 1.073907 0.000000 14 C 3.021056 1.314322 2.065283 0.000000 15 H 3.174632 2.080243 3.028006 1.072879 0.000000 16 H 3.969402 2.084512 2.399087 1.072933 1.836941 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 3.086559 -0.139233 0.103073 2 1 0 3.187526 -1.197661 0.246618 3 1 0 3.974190 0.460309 0.165084 4 6 0 1.912591 0.400635 -0.137312 5 1 0 1.838847 1.463815 -0.269546 6 6 0 0.618239 -0.396741 -0.250762 7 1 0 0.723619 -1.302451 0.332624 8 1 0 0.458293 -0.672841 -1.287703 9 6 0 -0.618239 0.396741 0.250762 10 1 0 -0.723619 1.302451 -0.332624 11 1 0 -0.458293 0.672841 1.287703 12 6 0 -1.912591 -0.400635 0.137312 13 1 0 -1.838847 -1.463815 0.269546 14 6 0 -3.086559 0.139233 -0.103073 15 1 0 -3.187526 1.197661 -0.246618 16 1 0 -3.974190 -0.460309 -0.165084 --------------------------------------------------------------------- Rotational constants (GHZ): 19.3162845 1.2881835 1.2438667 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 211.2487307299 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: 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= 4895564. SCF Done: E(RHF) = -231.688455769 A.U. after 11 cycles Convg = 0.3017D-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 0.000911586 0.001128729 0.000898584 2 1 -0.003041491 0.000476016 -0.001175537 3 1 -0.001210516 -0.000480546 -0.001749949 4 6 0.006051110 -0.000488559 -0.002336688 5 1 0.001600173 -0.001242250 0.002167819 6 6 -0.001530046 0.003550232 0.005991040 7 1 0.001313344 -0.001961097 -0.002225776 8 1 0.000726824 -0.000789802 -0.000485256 9 6 0.001530039 -0.003550249 -0.005991037 10 1 -0.001313345 0.001961098 0.002225780 11 1 -0.000726810 0.000789799 0.000485250 12 6 -0.006051107 0.000488589 0.002336682 13 1 -0.001600177 0.001242232 -0.002167816 14 6 -0.000911582 -0.001128682 -0.000898589 15 1 0.003041487 -0.000476041 0.001175542 16 1 0.001210513 0.000480532 0.001749951 ------------------------------------------------------------------- Cartesian Forces: Max 0.006051110 RMS 0.002348743 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004843765 RMS 0.001850573 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= 9.94D-01 RLast= 2.73D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00235 0.00237 0.00237 0.01243 0.01243 Eigenvalues --- 0.02678 0.02681 0.02681 0.02682 0.03992 Eigenvalues --- 0.03997 0.05280 0.05322 0.09184 0.09220 Eigenvalues --- 0.12744 0.12789 0.14673 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16031 0.20961 0.22000 Eigenvalues --- 0.22014 0.23579 0.27788 0.28519 0.29063 Eigenvalues --- 0.36620 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37419 Eigenvalues --- 0.53930 0.606471000.000001000.000001000.00000 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=-2.53125044D-03. Quartic linear search produced a step of 0.05130. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.767 Iteration 1 RMS(Cart)= 0.06691851 RMS(Int)= 0.00168452 Iteration 2 RMS(Cart)= 0.00228346 RMS(Int)= 0.00002001 Iteration 3 RMS(Cart)= 0.00000194 RMS(Int)= 0.00001994 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001994 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02745 0.00133 0.00028 0.00294 0.00322 2.03067 R2 2.02755 0.00001 0.00028 0.00015 0.00044 2.02799 R3 2.48371 0.00396 -0.00396 0.00398 0.00002 2.48373 R4 2.02939 0.00200 0.00038 0.00441 0.00479 2.03418 R5 2.88084 -0.00484 -0.00150 -0.01402 -0.01552 2.86532 R6 2.04558 0.00151 0.00121 0.00374 0.00494 2.05053 R7 2.05021 0.00086 0.00145 0.00247 0.00391 2.05412 R8 2.93366 -0.00435 0.00120 -0.01150 -0.01030 2.92336 R9 2.04558 0.00151 0.00121 0.00374 0.00494 2.05053 R10 2.05021 0.00086 0.00145 0.00247 0.00391 2.05412 R11 2.88084 -0.00484 -0.00150 -0.01402 -0.01552 2.86532 R12 2.02939 0.00200 0.00038 0.00441 0.00479 2.03418 R13 2.48371 0.00396 -0.00396 0.00398 0.00002 2.48373 R14 2.02745 0.00133 0.00028 0.00294 0.00322 2.03067 R15 2.02755 0.00001 0.00028 0.00015 0.00044 2.02799 A1 2.05519 -0.00349 -0.00201 -0.01782 -0.01983 2.03536 A2 2.11035 0.00261 0.00082 0.01307 0.01389 2.12424 A3 2.11764 0.00088 0.00119 0.00475 0.00594 2.12358 A4 2.08347 0.00063 -0.00056 0.00428 0.00370 2.08718 A5 2.16174 0.00225 0.00345 0.00944 0.01287 2.17461 A6 2.03796 -0.00288 -0.00289 -0.01377 -0.01668 2.02128 A7 1.89112 0.00239 -0.00100 0.01632 0.01531 1.90643 A8 1.90647 0.00096 -0.00021 0.00272 0.00248 1.90896 A9 1.96586 -0.00319 0.00283 -0.00854 -0.00572 1.96014 A10 1.89286 -0.00127 -0.00091 -0.01043 -0.01138 1.88148 A11 1.90825 0.00016 -0.00012 -0.00025 -0.00037 1.90788 A12 1.89803 0.00098 -0.00065 -0.00005 -0.00072 1.89731 A13 1.90825 0.00016 -0.00012 -0.00025 -0.00037 1.90788 A14 1.89803 0.00098 -0.00065 -0.00005 -0.00072 1.89731 A15 1.96586 -0.00319 0.00283 -0.00854 -0.00572 1.96014 A16 1.89286 -0.00127 -0.00091 -0.01043 -0.01138 1.88148 A17 1.89112 0.00239 -0.00100 0.01632 0.01531 1.90643 A18 1.90647 0.00096 -0.00021 0.00272 0.00248 1.90896 A19 2.03796 -0.00288 -0.00289 -0.01377 -0.01668 2.02128 A20 2.16174 0.00225 0.00345 0.00944 0.01287 2.17461 A21 2.08347 0.00063 -0.00056 0.00428 0.00370 2.08718 A22 2.11035 0.00261 0.00082 0.01307 0.01389 2.12424 A23 2.11764 0.00088 0.00119 0.00475 0.00594 2.12358 A24 2.05519 -0.00349 -0.00201 -0.01782 -0.01983 2.03536 D1 3.13337 -0.00006 -0.00042 0.00128 0.00090 3.13427 D2 -0.01357 -0.00028 -0.00070 -0.01032 -0.01106 -0.02463 D3 -0.00542 -0.00018 -0.00028 -0.00223 -0.00247 -0.00789 D4 3.13082 -0.00041 -0.00055 -0.01383 -0.01442 3.11639 D5 0.46458 -0.00049 -0.00303 -0.11749 -0.12053 0.34406 D6 -1.59430 -0.00087 -0.00121 -0.11583 -0.11707 -1.71137 D7 2.57788 -0.00069 -0.00206 -0.11204 -0.11413 2.46375 D8 -2.68223 -0.00071 -0.00330 -0.12876 -0.13202 -2.81425 D9 1.54207 -0.00108 -0.00147 -0.12711 -0.12856 1.41351 D10 -0.56894 -0.00090 -0.00233 -0.12332 -0.12563 -0.69456 D11 1.03810 -0.00105 -0.00047 -0.01490 -0.01537 1.02274 D12 -1.02577 -0.00018 0.00110 -0.00215 -0.00106 -1.02683 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 1.07772 0.00087 0.00157 0.01275 0.01431 1.09203 D16 -1.03810 0.00105 0.00047 0.01490 0.01537 -1.02274 D17 -1.07772 -0.00087 -0.00157 -0.01275 -0.01431 -1.09203 D18 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 1.02577 0.00018 -0.00110 0.00215 0.00106 1.02683 D20 0.56894 0.00090 0.00233 0.12332 0.12563 0.69456 D21 -2.57788 0.00069 0.00206 0.11204 0.11413 -2.46375 D22 2.68223 0.00071 0.00330 0.12876 0.13202 2.81425 D23 -0.46458 0.00049 0.00303 0.11749 0.12053 -0.34406 D24 -1.54206 0.00108 0.00147 0.12711 0.12856 -1.41351 D25 1.59430 0.00087 0.00121 0.11583 0.11707 1.71137 D26 0.01357 0.00028 0.00070 0.01033 0.01106 0.02463 D27 -3.13082 0.00041 0.00055 0.01383 0.01442 -3.11639 D28 -3.13337 0.00006 0.00042 -0.00128 -0.00089 -3.13427 D29 0.00542 0.00018 0.00028 0.00223 0.00247 0.00789 Item Value Threshold Converged? Maximum Force 0.004844 0.000450 NO RMS Force 0.001851 0.000300 NO Maximum Displacement 0.193025 0.001800 NO RMS Displacement 0.067067 0.001200 NO Predicted change in Energy=-1.484857D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.061094 0.104629 -0.203235 2 1 0 -3.157534 -0.009627 -1.267365 3 1 0 -3.958113 0.335285 0.338832 4 6 0 -1.903515 -0.031736 0.404124 5 1 0 -1.844823 0.096816 1.471247 6 6 0 -0.603404 -0.387013 -0.290528 7 1 0 -0.693063 -0.169326 -1.349773 8 1 0 -0.417625 -1.452790 -0.184874 9 6 0 0.603404 0.387014 0.290528 10 1 0 0.693063 0.169326 1.349773 11 1 0 0.417625 1.452791 0.184874 12 6 0 1.903515 0.031736 -0.404124 13 1 0 1.844823 -0.096816 -1.471247 14 6 0 3.061094 -0.104629 0.203235 15 1 0 3.157534 0.009627 1.267365 16 1 0 3.958113 -0.335286 -0.338832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074582 0.000000 3 H 1.073164 1.827500 0.000000 4 C 1.314332 2.089719 2.088142 0.000000 5 H 2.069605 3.038837 2.409404 1.076440 0.000000 6 C 2.507902 2.760473 3.488822 1.516263 2.208860 7 H 2.645217 2.471014 3.710332 2.135481 3.058682 8 H 3.068195 3.280489 4.000817 2.138734 2.679722 9 C 3.708381 4.090111 4.562066 2.544189 2.733519 10 H 4.063215 4.659241 4.762665 2.770721 2.541826 11 H 3.750954 4.126673 4.518806 2.763980 2.934637 12 C 4.969207 5.134308 5.916317 3.892399 4.191812 13 H 5.071140 5.007269 6.094027 4.191812 4.723267 14 C 6.139234 6.390855 7.034286 4.969207 5.071140 15 H 6.390855 6.804800 7.183360 5.134308 5.007269 16 H 7.034286 7.183360 7.973426 5.916317 6.094027 6 7 8 9 10 6 C 0.000000 7 H 1.085092 0.000000 8 H 1.086995 1.755032 0.000000 9 C 1.546975 2.163545 2.157171 0.000000 10 H 2.163545 3.053453 2.493999 1.085092 0.000000 11 H 2.157171 2.493999 3.045777 1.086995 1.755032 12 C 2.544189 2.770721 2.763979 1.516263 2.135481 13 H 2.733519 2.541826 2.934637 2.208860 3.058682 14 C 3.708381 4.063215 3.750954 2.507902 2.645217 15 H 4.090111 4.659241 4.126673 2.760473 2.471014 16 H 4.562066 4.762665 4.518806 3.488822 3.710332 11 12 13 14 15 11 H 0.000000 12 C 2.138734 0.000000 13 H 2.679722 1.076440 0.000000 14 C 3.068195 1.314332 2.069605 0.000000 15 H 3.280489 2.089719 3.038837 1.074582 0.000000 16 H 4.000817 2.088142 2.409404 1.073164 1.827500 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -3.063901 0.143143 0.120700 2 1 0 -3.170988 1.199111 0.288606 3 1 0 -3.956855 -0.447911 0.191190 4 6 0 -1.898657 -0.397464 -0.157540 5 1 0 -1.829401 -1.460386 -0.312853 6 6 0 -0.603267 0.376888 -0.303820 7 1 0 -0.706309 1.341070 0.183172 8 1 0 -0.407400 0.556233 -1.357873 9 6 0 0.603267 -0.376888 0.303820 10 1 0 0.706309 -1.341070 -0.183172 11 1 0 0.407400 -0.556233 1.357873 12 6 0 1.898657 0.397464 0.157540 13 1 0 1.829401 1.460386 0.312853 14 6 0 3.063901 -0.143143 -0.120700 15 1 0 3.170988 -1.199111 -0.288606 16 1 0 3.956855 0.447911 -0.191190 --------------------------------------------------------------------- Rotational constants (GHZ): 18.7746183 1.3030734 1.2633680 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 211.7678408263 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: 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= 4895564. SCF Done: E(RHF) = -231.690134000 A.U. after 12 cycles Convg = 0.4823D-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 -0.001185924 0.001228829 -0.000839613 2 1 -0.000674043 0.000076749 -0.000007467 3 1 -0.000320408 0.000206019 -0.000448898 4 6 0.003862202 -0.001090114 0.000186550 5 1 0.000116210 -0.001116942 0.000490130 6 6 -0.001296285 0.000807588 0.000763533 7 1 0.000229377 -0.001385171 -0.000247153 8 1 0.000324116 0.000319287 0.000230335 9 6 0.001296285 -0.000807585 -0.000763534 10 1 -0.000229378 0.001385172 0.000247154 11 1 -0.000324116 -0.000319286 -0.000230334 12 6 -0.003862205 0.001090099 -0.000186548 13 1 -0.000116208 0.001116951 -0.000490132 14 6 0.001185923 -0.001228843 0.000839615 15 1 0.000674044 -0.000076740 0.000007466 16 1 0.000320409 -0.000206013 0.000448897 ------------------------------------------------------------------- Cartesian Forces: Max 0.003862205 RMS 0.001066094 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002676043 RMS 0.000764012 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= 1.13D+00 RLast= 4.33D-01 DXMaxT set to 6.00D-01 Maximum step size ( 0.600) exceeded in linear search. -- Step size scaled by 0.990 Quartic linear search produced a step of 1.38657. Iteration 1 RMS(Cart)= 0.09323360 RMS(Int)= 0.00325766 Iteration 2 RMS(Cart)= 0.00434888 RMS(Int)= 0.00005686 Iteration 3 RMS(Cart)= 0.00000717 RMS(Int)= 0.00005656 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005656 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03067 0.00006 0.00446 0.00000 0.00446 2.03513 R2 2.02799 0.00009 0.00061 0.00000 0.00061 2.02859 R3 2.48373 0.00268 0.00003 0.00000 0.00003 2.48375 R4 2.03418 0.00036 0.00664 0.00000 0.00664 2.04081 R5 2.86532 -0.00199 -0.02152 0.00000 -0.02152 2.84380 R6 2.05053 -0.00006 0.00686 0.00000 0.00686 2.05738 R7 2.05412 -0.00024 0.00543 0.00000 0.00543 2.05955 R8 2.92336 -0.00039 -0.01428 0.00000 -0.01428 2.90908 R9 2.05053 -0.00006 0.00686 0.00000 0.00686 2.05738 R10 2.05412 -0.00024 0.00543 0.00000 0.00543 2.05955 R11 2.86532 -0.00199 -0.02152 0.00000 -0.02152 2.84380 R12 2.03418 0.00036 0.00664 0.00000 0.00664 2.04081 R13 2.48373 0.00268 0.00003 0.00000 0.00003 2.48375 R14 2.03067 0.00006 0.00446 0.00000 0.00446 2.03513 R15 2.02799 0.00009 0.00061 0.00000 0.00061 2.02859 A1 2.03536 -0.00083 -0.02750 0.00000 -0.02750 2.00786 A2 2.12424 0.00054 0.01926 0.00000 0.01925 2.14349 A3 2.12358 0.00028 0.00824 0.00000 0.00824 2.13182 A4 2.08718 0.00002 0.00513 0.00000 0.00507 2.09225 A5 2.17461 0.00062 0.01785 0.00000 0.01779 2.19240 A6 2.02128 -0.00064 -0.02313 0.00000 -0.02319 1.99809 A7 1.90643 0.00081 0.02122 0.00000 0.02122 1.92765 A8 1.90896 0.00031 0.00344 0.00000 0.00341 1.91237 A9 1.96014 -0.00129 -0.00793 0.00000 -0.00792 1.95222 A10 1.88148 -0.00050 -0.01578 0.00000 -0.01585 1.86562 A11 1.90788 0.00025 -0.00051 0.00000 -0.00051 1.90737 A12 1.89731 0.00043 -0.00099 0.00000 -0.00100 1.89631 A13 1.90788 0.00025 -0.00051 0.00000 -0.00051 1.90737 A14 1.89731 0.00043 -0.00099 0.00000 -0.00100 1.89631 A15 1.96014 -0.00129 -0.00793 0.00000 -0.00792 1.95223 A16 1.88148 -0.00050 -0.01578 0.00000 -0.01585 1.86562 A17 1.90643 0.00081 0.02122 0.00000 0.02122 1.92765 A18 1.90896 0.00031 0.00344 0.00000 0.00341 1.91237 A19 2.02128 -0.00064 -0.02313 0.00000 -0.02319 1.99809 A20 2.17461 0.00062 0.01785 0.00000 0.01779 2.19240 A21 2.08718 0.00002 0.00513 0.00000 0.00507 2.09225 A22 2.12424 0.00054 0.01926 0.00000 0.01925 2.14349 A23 2.12358 0.00028 0.00824 0.00000 0.00824 2.13182 A24 2.03536 -0.00083 -0.02750 0.00000 -0.02750 2.00786 D1 3.13427 -0.00004 0.00124 0.00000 0.00135 3.13562 D2 -0.02463 0.00012 -0.01533 0.00000 -0.01545 -0.04008 D3 -0.00789 0.00009 -0.00342 0.00000 -0.00331 -0.01120 D4 3.11639 0.00025 -0.02000 0.00000 -0.02011 3.09628 D5 0.34406 -0.00082 -0.16712 0.00000 -0.16718 0.17688 D6 -1.71137 -0.00087 -0.16232 0.00000 -0.16242 -1.87379 D7 2.46375 -0.00079 -0.15825 0.00000 -0.15833 2.30542 D8 -2.81425 -0.00066 -0.18305 0.00000 -0.18296 -2.99721 D9 1.41351 -0.00072 -0.17826 0.00000 -0.17820 1.23531 D10 -0.69456 -0.00063 -0.17419 0.00000 -0.17410 -0.86866 D11 1.02274 -0.00036 -0.02131 0.00000 -0.02129 1.00145 D12 -1.02683 -0.00014 -0.00147 0.00000 -0.00146 -1.02829 D13 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D14 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 1.09203 0.00021 0.01984 0.00000 0.01982 1.11185 D16 -1.02274 0.00036 0.02131 0.00000 0.02129 -1.00145 D17 -1.09203 -0.00021 -0.01984 0.00000 -0.01982 -1.11185 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 1.02683 0.00014 0.00147 0.00000 0.00146 1.02829 D20 0.69456 0.00063 0.17419 0.00000 0.17410 0.86866 D21 -2.46375 0.00079 0.15825 0.00000 0.15833 -2.30542 D22 2.81425 0.00066 0.18305 0.00000 0.18296 2.99721 D23 -0.34406 0.00082 0.16712 0.00000 0.16718 -0.17688 D24 -1.41351 0.00072 0.17826 0.00000 0.17820 -1.23531 D25 1.71137 0.00087 0.16232 0.00000 0.16242 1.87379 D26 0.02463 -0.00012 0.01533 0.00000 0.01545 0.04008 D27 -3.11639 -0.00025 0.02000 0.00000 0.02011 -3.09628 D28 -3.13427 0.00004 -0.00124 0.00000 -0.00135 -3.13562 D29 0.00789 -0.00009 0.00342 0.00000 0.00331 0.01120 Item Value Threshold Converged? Maximum Force 0.002676 0.000450 NO RMS Force 0.000764 0.000300 NO Maximum Displacement 0.266212 0.001800 NO RMS Displacement 0.093504 0.001200 NO Predicted change in Energy=-1.151650D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.025171 0.140267 -0.202994 2 1 0 -3.125816 0.118030 -1.274994 3 1 0 -3.930738 0.349490 0.334168 4 6 0 -1.882960 -0.077283 0.409812 5 1 0 -1.834867 -0.037919 1.487974 6 6 0 -0.582528 -0.430738 -0.259958 7 1 0 -0.665302 -0.310198 -1.338814 8 1 0 -0.350016 -1.479394 -0.075381 9 6 0 0.582528 0.430739 0.259958 10 1 0 0.665302 0.310199 1.338814 11 1 0 0.350017 1.479394 0.075381 12 6 0 1.882960 0.077284 -0.409812 13 1 0 1.834867 0.037919 -1.487974 14 6 0 3.025171 -0.140267 0.202994 15 1 0 3.125816 -0.118031 1.274994 16 1 0 3.930738 -0.349491 -0.334168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076944 0.000000 3 H 1.073484 1.814077 0.000000 4 C 1.314346 2.102715 2.093144 0.000000 5 H 2.075559 3.053664 2.423640 1.079951 0.000000 6 C 2.509143 2.792805 3.488876 1.504874 2.185846 7 H 2.657441 2.498316 3.727886 2.143510 3.071278 8 H 3.129862 3.419927 4.041548 2.133364 2.593590 9 C 3.648861 4.025628 4.514607 2.521740 2.751629 10 H 4.003203 4.608849 4.704725 2.739858 2.528691 11 H 3.641791 3.969664 4.434920 2.742494 3.011872 12 C 4.912890 5.083113 5.867426 3.857178 4.175775 13 H 5.028083 4.965899 6.054707 4.175775 4.725353 14 C 6.070434 6.331335 6.974363 4.912890 5.028083 15 H 6.331335 6.755817 7.134331 5.083112 4.965899 16 H 6.974363 7.134331 7.920735 5.867425 6.054707 6 7 8 9 10 6 C 0.000000 7 H 1.088720 0.000000 8 H 1.089866 1.750053 0.000000 9 C 1.539419 2.159198 2.151905 0.000000 10 H 2.159198 3.053700 2.496689 1.088720 0.000000 11 H 2.151905 2.496689 3.044208 1.089866 1.750053 12 C 2.521740 2.739858 2.742494 1.504874 2.143510 13 H 2.751629 2.528691 3.011872 2.185846 3.071278 14 C 3.648861 4.003203 3.641791 2.509143 2.657440 15 H 4.025627 4.608849 3.969664 2.792805 2.498316 16 H 4.514607 4.704725 4.434919 3.488876 3.727886 11 12 13 14 15 11 H 0.000000 12 C 2.133364 0.000000 13 H 2.593590 1.079951 0.000000 14 C 3.129863 1.314346 2.075559 0.000000 15 H 3.419927 2.102715 3.053664 1.076944 0.000000 16 H 4.041549 2.093144 2.423640 1.073484 1.814077 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -3.028051 0.154369 0.140058 2 1 0 -3.137175 1.210126 0.322480 3 1 0 -3.931404 -0.418309 0.231507 4 6 0 -1.878626 -0.398561 -0.177111 5 1 0 -1.822183 -1.463961 -0.344540 6 6 0 -0.579980 0.334262 -0.379927 7 1 0 -0.672819 1.369477 -0.055855 8 1 0 -0.334762 0.355564 -1.441634 9 6 0 0.579980 -0.334262 0.379927 10 1 0 0.672819 -1.369477 0.055855 11 1 0 0.334762 -0.355564 1.441634 12 6 0 1.878626 0.398561 0.177111 13 1 0 1.822183 1.463961 0.344540 14 6 0 3.028051 -0.154369 -0.140058 15 1 0 3.137175 -1.210126 -0.322481 16 1 0 3.931403 0.418309 -0.231508 --------------------------------------------------------------------- Rotational constants (GHZ): 17.9492420 1.3261756 1.2944954 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 212.5428867621 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: 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= 4895564. SCF Done: E(RHF) = -231.691114313 A.U. after 11 cycles Convg = 0.7699D-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 -0.004001323 0.001755048 -0.003164994 2 1 0.002528369 -0.001042373 0.001386588 3 1 0.000909388 0.001014497 0.001536511 4 6 -0.000055612 -0.002946148 0.003958094 5 1 -0.001857285 -0.000217578 -0.001761676 6 6 -0.000172743 -0.003525312 -0.006384571 7 1 -0.001238291 -0.000096827 0.002294572 8 1 -0.000484938 0.002057885 0.000935755 9 6 0.000172753 0.003525344 0.006384564 10 1 0.001238293 0.000096827 -0.002294577 11 1 0.000484920 -0.002057878 -0.000935747 12 6 0.000055598 0.002946069 -0.003958085 13 1 0.001857297 0.000217627 0.001761674 14 6 0.004001309 -0.001755150 0.003164994 15 1 -0.002528357 0.001042431 -0.001386591 16 1 -0.000909380 -0.001014461 -0.001536511 ------------------------------------------------------------------- Cartesian Forces: Max 0.006384571 RMS 0.002407025 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005393604 RMS 0.001462400 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 Eigenvalues --- 0.00172 0.00237 0.00237 0.01274 0.01336 Eigenvalues --- 0.02681 0.02681 0.02682 0.02791 0.03969 Eigenvalues --- 0.04002 0.05323 0.05336 0.09070 0.09155 Eigenvalues --- 0.12697 0.12745 0.15445 0.15995 0.16000 Eigenvalues --- 0.16000 0.16007 0.16121 0.20851 0.21934 Eigenvalues --- 0.22001 0.23411 0.27609 0.28519 0.30300 Eigenvalues --- 0.37089 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37332 0.37421 Eigenvalues --- 0.53930 0.595181000.000001000.000001000.00000 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=-1.66233816D-03. Quartic linear search produced a step of 0.02922. Iteration 1 RMS(Cart)= 0.07976099 RMS(Int)= 0.00231303 Iteration 2 RMS(Cart)= 0.00364246 RMS(Int)= 0.00009581 Iteration 3 RMS(Cart)= 0.00000474 RMS(Int)= 0.00009574 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009574 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03513 -0.00159 0.00013 -0.00351 -0.00338 2.03175 R2 2.02859 0.00020 0.00002 0.00036 0.00038 2.02897 R3 2.48375 0.00089 0.00000 0.00354 0.00354 2.48730 R4 2.04081 -0.00185 0.00019 -0.00397 -0.00378 2.03703 R5 2.84380 0.00267 -0.00063 0.00689 0.00626 2.85006 R6 2.05738 -0.00219 0.00020 -0.00517 -0.00497 2.05242 R7 2.05955 -0.00193 0.00016 -0.00474 -0.00458 2.05497 R8 2.90908 0.00539 -0.00042 0.01445 0.01404 2.92311 R9 2.05738 -0.00219 0.00020 -0.00517 -0.00497 2.05242 R10 2.05955 -0.00193 0.00016 -0.00474 -0.00458 2.05497 R11 2.84380 0.00267 -0.00063 0.00689 0.00626 2.85006 R12 2.04081 -0.00185 0.00019 -0.00397 -0.00378 2.03703 R13 2.48375 0.00089 0.00000 0.00354 0.00354 2.48730 R14 2.03513 -0.00159 0.00013 -0.00351 -0.00338 2.03175 R15 2.02859 0.00020 0.00002 0.00036 0.00038 2.02897 A1 2.00786 0.00289 -0.00080 0.01423 0.01340 2.02126 A2 2.14349 -0.00232 0.00056 -0.01126 -0.01072 2.13277 A3 2.13182 -0.00057 0.00024 -0.00291 -0.00270 2.12912 A4 2.09225 -0.00085 0.00015 -0.00459 -0.00472 2.08753 A5 2.19240 -0.00174 0.00052 -0.00674 -0.00649 2.18591 A6 1.99809 0.00261 -0.00068 0.01256 0.01160 2.00969 A7 1.92765 -0.00131 0.00062 -0.00768 -0.00706 1.92059 A8 1.91237 -0.00062 0.00010 -0.00384 -0.00374 1.90863 A9 1.95222 0.00139 -0.00023 0.00235 0.00213 1.95435 A10 1.86562 0.00064 -0.00046 0.00530 0.00481 1.87044 A11 1.90737 0.00026 -0.00002 0.00376 0.00374 1.91111 A12 1.89631 -0.00038 -0.00003 0.00037 0.00034 1.89665 A13 1.90737 0.00026 -0.00002 0.00376 0.00374 1.91111 A14 1.89631 -0.00038 -0.00003 0.00037 0.00034 1.89665 A15 1.95223 0.00139 -0.00023 0.00235 0.00213 1.95435 A16 1.86562 0.00064 -0.00046 0.00530 0.00481 1.87044 A17 1.92765 -0.00131 0.00062 -0.00768 -0.00706 1.92059 A18 1.91237 -0.00062 0.00010 -0.00384 -0.00374 1.90863 A19 1.99809 0.00261 -0.00068 0.01256 0.01160 2.00969 A20 2.19240 -0.00174 0.00052 -0.00674 -0.00649 2.18591 A21 2.09225 -0.00085 0.00015 -0.00459 -0.00472 2.08753 A22 2.14349 -0.00232 0.00056 -0.01126 -0.01072 2.13277 A23 2.13182 -0.00057 0.00024 -0.00291 -0.00270 2.12912 A24 2.00786 0.00289 -0.00080 0.01423 0.01340 2.02126 D1 3.13562 0.00005 0.00004 -0.01002 -0.00987 3.12575 D2 -0.04008 0.00090 -0.00045 0.03675 0.03619 -0.00389 D3 -0.01120 0.00054 -0.00010 0.00440 0.00441 -0.00679 D4 3.09628 0.00138 -0.00059 0.05116 0.05047 -3.13644 D5 0.17688 -0.00114 -0.00488 -0.16160 -0.16656 0.01032 D6 -1.87379 -0.00077 -0.00475 -0.16118 -0.16601 -2.03980 D7 2.30542 -0.00077 -0.00463 -0.16059 -0.16529 2.14013 D8 -2.99721 -0.00039 -0.00535 -0.11732 -0.12258 -3.11979 D9 1.23531 -0.00002 -0.00521 -0.11690 -0.12204 1.11327 D10 -0.86866 -0.00002 -0.00509 -0.11630 -0.12132 -0.98998 D11 1.00145 0.00055 -0.00062 0.00553 0.00492 1.00636 D12 -1.02829 -0.00015 -0.00004 -0.00306 -0.00310 -1.03139 D13 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 1.11185 -0.00069 0.00058 -0.00859 -0.00802 1.10383 D16 -1.00145 -0.00055 0.00062 -0.00554 -0.00492 -1.00636 D17 -1.11185 0.00069 -0.00058 0.00859 0.00802 -1.10383 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 1.02829 0.00015 0.00004 0.00306 0.00310 1.03139 D20 0.86866 0.00002 0.00509 0.11630 0.12132 0.98998 D21 -2.30542 0.00077 0.00463 0.16059 0.16529 -2.14013 D22 2.99721 0.00039 0.00535 0.11732 0.12258 3.11979 D23 -0.17688 0.00114 0.00488 0.16160 0.16655 -0.01032 D24 -1.23531 0.00002 0.00521 0.11690 0.12204 -1.11327 D25 1.87379 0.00077 0.00475 0.16118 0.16601 2.03980 D26 0.04008 -0.00090 0.00045 -0.03675 -0.03619 0.00389 D27 -3.09628 -0.00138 0.00059 -0.05116 -0.05046 3.13644 D28 -3.13562 -0.00005 -0.00004 0.01002 0.00987 -3.12575 D29 0.01120 -0.00054 0.00010 -0.00440 -0.00441 0.00679 Item Value Threshold Converged? Maximum Force 0.005394 0.000450 NO RMS Force 0.001462 0.000300 NO Maximum Displacement 0.221441 0.001800 NO RMS Displacement 0.080176 0.001200 NO Predicted change in Energy=-1.044260D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.995680 0.162263 -0.199386 2 1 0 -3.053760 0.202362 -1.272221 3 1 0 -3.902517 0.393653 0.326830 4 6 0 -1.881321 -0.141440 0.431809 5 1 0 -1.866485 -0.155101 1.509572 6 6 0 -0.567657 -0.471566 -0.231460 7 1 0 -0.670544 -0.412397 -1.311047 8 1 0 -0.289718 -1.495051 0.008879 9 6 0 0.567657 0.471566 0.231460 10 1 0 0.670544 0.412396 1.311047 11 1 0 0.289718 1.495050 -0.008879 12 6 0 1.881321 0.141439 -0.431809 13 1 0 1.866485 0.155101 -1.509572 14 6 0 2.995680 -0.162263 0.199386 15 1 0 3.053760 -0.202361 1.272221 16 1 0 3.902517 -0.393653 -0.326830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075154 0.000000 3 H 1.073684 1.820424 0.000000 4 C 1.316221 2.096790 2.093461 0.000000 5 H 2.072761 3.045615 2.417734 1.077952 0.000000 6 C 2.509594 2.778141 3.490212 1.508184 2.195061 7 H 2.640508 2.461535 3.711874 2.139380 3.074470 8 H 3.179983 3.487456 4.089084 2.131744 2.556117 9 C 3.602592 3.930418 4.471870 2.532471 2.819810 10 H 3.973055 4.537380 4.677811 2.755323 2.607293 11 H 3.550557 3.800779 4.347484 2.754218 3.110933 12 C 4.882581 5.006498 5.838829 3.870831 4.231187 13 H 5.035602 4.926192 6.058932 4.231187 4.811083 14 C 6.013380 6.236529 6.921735 4.882581 5.035602 15 H 6.236529 6.628708 7.045480 5.006498 4.926192 16 H 6.921735 7.045480 7.871828 5.838829 6.058932 6 7 8 9 10 6 C 0.000000 7 H 1.086092 0.000000 8 H 1.087444 1.749106 0.000000 9 C 1.546846 2.166531 2.156900 0.000000 10 H 2.166531 3.058460 2.501219 1.086092 0.000000 11 H 2.156900 2.501219 3.045778 1.087444 1.749106 12 C 2.532471 2.755323 2.754218 1.508185 2.139380 13 H 2.819810 2.607293 3.110933 2.195061 3.074470 14 C 3.602592 3.973056 3.550557 2.509594 2.640508 15 H 3.930418 4.537381 3.800779 2.778141 2.461535 16 H 4.471871 4.677812 4.347484 3.490212 3.711874 11 12 13 14 15 11 H 0.000000 12 C 2.131744 0.000000 13 H 2.556117 1.077952 0.000000 14 C 3.179983 1.316221 2.072761 0.000000 15 H 3.487456 2.096790 3.045615 1.075154 0.000000 16 H 4.089084 2.093461 2.417734 1.073684 1.820424 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -2.997290 -0.182636 -0.151929 2 1 0 -3.057505 -1.248610 -0.278537 3 1 0 -3.905195 0.361519 -0.331933 4 6 0 -1.879315 0.420717 0.192365 5 1 0 -1.862560 1.493792 0.293399 6 6 0 -0.563982 -0.268455 0.456113 7 1 0 -0.669177 -1.339566 0.310337 8 1 0 -0.276883 -0.112331 1.493288 9 6 0 0.563982 0.268455 -0.456113 10 1 0 0.669177 1.339566 -0.310337 11 1 0 0.276883 0.112331 -1.493288 12 6 0 1.879315 -0.420717 -0.192364 13 1 0 1.862560 -1.493792 -0.293400 14 6 0 2.997290 0.182636 0.151929 15 1 0 3.057505 1.248610 0.278536 16 1 0 3.905195 -0.361519 0.331932 --------------------------------------------------------------------- Rotational constants (GHZ): 16.8538576 1.3394092 1.3161623 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 212.6060629111 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: 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= 4895564. SCF Done: E(RHF) = -231.692217942 A.U. after 12 cycles Convg = 0.6374D-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 -0.000318707 0.001334170 -0.000778305 2 1 0.000832631 -0.000778620 0.000274161 3 1 0.000444124 -0.000308515 0.000589596 4 6 -0.000138772 0.001313978 0.001227456 5 1 -0.000580180 -0.000734224 -0.000547665 6 6 -0.000689920 -0.003332101 -0.002746954 7 1 -0.000373661 0.000332976 0.000700874 8 1 0.000666384 0.000922250 0.000436992 9 6 0.000689911 0.003332074 0.002746956 10 1 0.000373661 -0.000332977 -0.000700874 11 1 -0.000666378 -0.000922251 -0.000436996 12 6 0.000138786 -0.001313923 -0.001227456 13 1 0.000580172 0.000734197 0.000547665 14 6 0.000318720 -0.001334114 0.000778305 15 1 -0.000832639 0.000778593 -0.000274161 16 1 -0.000444132 0.000308487 -0.000589596 ------------------------------------------------------------------- Cartesian Forces: Max 0.003332101 RMS 0.001123273 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001184017 RMS 0.000577153 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= 1.06D+00 RLast= 5.14D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00165 0.00237 0.00237 0.01263 0.01462 Eigenvalues --- 0.02637 0.02681 0.02682 0.02942 0.03921 Eigenvalues --- 0.04000 0.05109 0.05329 0.09095 0.09473 Eigenvalues --- 0.12073 0.12705 0.13784 0.15999 0.16000 Eigenvalues --- 0.16000 0.16018 0.16079 0.20547 0.21947 Eigenvalues --- 0.22000 0.24034 0.27751 0.28519 0.30341 Eigenvalues --- 0.36428 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37262 0.37454 Eigenvalues --- 0.53930 0.596631000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.72997684D-04. Quartic linear search produced a step of 0.47761. Iteration 1 RMS(Cart)= 0.07648661 RMS(Int)= 0.00210089 Iteration 2 RMS(Cart)= 0.00279066 RMS(Int)= 0.00006163 Iteration 3 RMS(Cart)= 0.00000276 RMS(Int)= 0.00006160 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006160 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03175 -0.00035 -0.00162 -0.00028 -0.00189 2.02985 R2 2.02897 -0.00015 0.00018 -0.00062 -0.00044 2.02853 R3 2.48730 -0.00080 0.00169 -0.00294 -0.00125 2.48605 R4 2.03703 -0.00055 -0.00180 -0.00081 -0.00262 2.03442 R5 2.85006 0.00031 0.00299 -0.00118 0.00181 2.85186 R6 2.05242 -0.00064 -0.00237 -0.00088 -0.00326 2.04916 R7 2.05497 -0.00060 -0.00219 -0.00091 -0.00310 2.05187 R8 2.92311 0.00113 0.00670 0.00169 0.00839 2.93151 R9 2.05242 -0.00064 -0.00237 -0.00088 -0.00326 2.04916 R10 2.05497 -0.00060 -0.00219 -0.00091 -0.00310 2.05187 R11 2.85006 0.00031 0.00299 -0.00118 0.00181 2.85186 R12 2.03703 -0.00055 -0.00180 -0.00081 -0.00262 2.03442 R13 2.48730 -0.00080 0.00169 -0.00294 -0.00125 2.48605 R14 2.03175 -0.00035 -0.00162 -0.00028 -0.00189 2.02985 R15 2.02897 -0.00015 0.00018 -0.00062 -0.00044 2.02853 A1 2.02126 0.00118 0.00640 0.00572 0.01200 2.03326 A2 2.13277 -0.00081 -0.00512 -0.00346 -0.00870 2.12407 A3 2.12912 -0.00037 -0.00129 -0.00200 -0.00341 2.12571 A4 2.08753 0.00019 -0.00225 0.00189 -0.00051 2.08702 A5 2.18591 -0.00112 -0.00310 -0.00447 -0.00772 2.17819 A6 2.00969 0.00094 0.00554 0.00289 0.00828 2.01798 A7 1.92059 -0.00002 -0.00337 -0.00151 -0.00492 1.91567 A8 1.90863 0.00089 -0.00179 0.01109 0.00928 1.91791 A9 1.95435 -0.00113 0.00102 -0.01056 -0.00957 1.94479 A10 1.87044 0.00022 0.00230 0.00758 0.00987 1.88031 A11 1.91111 0.00041 0.00179 -0.00111 0.00063 1.91174 A12 1.89665 -0.00031 0.00016 -0.00469 -0.00450 1.89215 A13 1.91111 0.00041 0.00179 -0.00111 0.00063 1.91174 A14 1.89665 -0.00031 0.00016 -0.00469 -0.00450 1.89215 A15 1.95435 -0.00113 0.00102 -0.01056 -0.00957 1.94479 A16 1.87044 0.00022 0.00230 0.00758 0.00987 1.88031 A17 1.92059 -0.00002 -0.00337 -0.00151 -0.00492 1.91567 A18 1.90863 0.00089 -0.00179 0.01109 0.00928 1.91791 A19 2.00969 0.00094 0.00554 0.00289 0.00828 2.01798 A20 2.18591 -0.00112 -0.00310 -0.00447 -0.00772 2.17819 A21 2.08753 0.00019 -0.00225 0.00189 -0.00051 2.08702 A22 2.13277 -0.00081 -0.00512 -0.00346 -0.00870 2.12407 A23 2.12912 -0.00037 -0.00129 -0.00200 -0.00341 2.12571 A24 2.02126 0.00118 0.00640 0.00572 0.01200 2.03326 D1 3.12575 0.00055 -0.00471 0.03702 0.03234 -3.12509 D2 -0.00389 0.00036 0.01728 0.00356 0.02081 0.01692 D3 -0.00679 -0.00005 0.00211 0.00173 0.00387 -0.00292 D4 -3.13644 -0.00024 0.02410 -0.03172 -0.00766 3.13909 D5 0.01032 0.00017 -0.07955 -0.05201 -0.13160 -0.12128 D6 -2.03980 -0.00061 -0.07929 -0.06692 -0.14625 -2.18606 D7 2.14013 -0.00009 -0.07894 -0.06170 -0.14064 1.99950 D8 -3.11979 -0.00001 -0.05855 -0.08414 -0.14267 3.02072 D9 1.11327 -0.00079 -0.05829 -0.09905 -0.15733 0.95594 D10 -0.98998 -0.00027 -0.05794 -0.09383 -0.15171 -1.14169 D11 1.00636 0.00050 0.00235 0.00982 0.01217 1.01854 D12 -1.03139 0.00019 -0.00148 0.00402 0.00255 -1.02884 D13 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D15 1.10383 -0.00031 -0.00383 -0.00580 -0.00962 1.09421 D16 -1.00636 -0.00050 -0.00235 -0.00982 -0.01217 -1.01854 D17 -1.10383 0.00031 0.00383 0.00580 0.00962 -1.09421 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 1.03139 -0.00019 0.00148 -0.00402 -0.00255 1.02884 D20 0.98998 0.00027 0.05794 0.09383 0.15171 1.14169 D21 -2.14013 0.00009 0.07894 0.06170 0.14064 -1.99950 D22 3.11979 0.00001 0.05855 0.08414 0.14267 -3.02072 D23 -0.01032 -0.00017 0.07955 0.05201 0.13160 0.12128 D24 -1.11327 0.00079 0.05829 0.09905 0.15733 -0.95594 D25 2.03980 0.00061 0.07929 0.06692 0.14626 2.18606 D26 0.00389 -0.00036 -0.01728 -0.00356 -0.02081 -0.01692 D27 3.13644 0.00024 -0.02410 0.03172 0.00765 -3.13909 D28 -3.12575 -0.00055 0.00471 -0.03701 -0.03234 3.12509 D29 0.00679 0.00005 -0.00211 -0.00173 -0.00387 0.00292 Item Value Threshold Converged? Maximum Force 0.001184 0.000450 NO RMS Force 0.000577 0.000300 NO Maximum Displacement 0.214180 0.001800 NO RMS Displacement 0.076733 0.001200 NO Predicted change in Energy=-3.946561D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.954571 0.196220 -0.193142 2 1 0 -2.973939 0.281919 -1.263696 3 1 0 -3.870590 0.415983 0.321552 4 6 0 -1.870577 -0.179258 0.450805 5 1 0 -1.893748 -0.268440 1.523422 6 6 0 -0.550535 -0.507293 -0.202947 7 1 0 -0.665108 -0.505959 -1.281245 8 1 0 -0.227951 -1.500593 0.094142 9 6 0 0.550535 0.507293 0.202947 10 1 0 0.665109 0.505960 1.281245 11 1 0 0.227951 1.500594 -0.094142 12 6 0 1.870577 0.179258 -0.450805 13 1 0 1.893748 0.268439 -1.523423 14 6 0 2.954571 -0.196220 0.193142 15 1 0 2.973939 -0.281919 1.263696 16 1 0 3.870590 -0.415984 -0.321552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074153 0.000000 3 H 1.073451 1.826189 0.000000 4 C 1.315559 2.090360 2.090711 0.000000 5 H 2.070712 3.039364 2.412640 1.076568 0.000000 6 C 2.504879 2.760603 3.485729 1.509142 2.200369 7 H 2.630335 2.439622 3.700547 2.135389 3.071177 8 H 3.224308 3.544223 4.122354 2.138073 2.517126 9 C 3.541105 3.824101 4.423658 2.528748 2.884429 10 H 3.920694 4.446300 4.636989 2.754787 2.684416 11 H 3.440878 3.620100 4.259956 2.742752 3.201187 12 C 4.832052 4.913315 5.797721 3.864927 4.274125 13 H 5.028027 4.874629 6.054196 4.274125 4.890463 14 C 5.934744 6.123579 6.853766 4.832052 5.028027 15 H 6.123579 6.487131 6.944226 4.913314 4.874629 16 H 6.853766 6.944226 7.812274 5.797721 6.054196 6 7 8 9 10 6 C 0.000000 7 H 1.084369 0.000000 8 H 1.085803 1.752738 0.000000 9 C 1.551286 2.169630 2.156267 0.000000 10 H 2.169630 3.059381 2.496603 1.084369 0.000000 11 H 2.156267 2.496603 3.041450 1.085803 1.752738 12 C 2.528748 2.754787 2.742752 1.509142 2.135389 13 H 2.884429 2.684416 3.201187 2.200369 3.071177 14 C 3.541105 3.920694 3.440878 2.504879 2.630335 15 H 3.824101 4.446300 3.620100 2.760603 2.439622 16 H 4.423658 4.636989 4.259955 3.485729 3.700547 11 12 13 14 15 11 H 0.000000 12 C 2.138073 0.000000 13 H 2.517127 1.076568 0.000000 14 C 3.224308 1.315559 2.070712 0.000000 15 H 3.544224 2.090360 3.039364 1.074153 0.000000 16 H 4.122354 2.090711 2.412640 1.073451 1.826189 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -2.955444 0.222122 0.145985 2 1 0 -2.970095 1.296150 0.138732 3 1 0 -3.876455 -0.267708 0.399170 4 6 0 -1.870898 -0.456524 -0.160441 5 1 0 -1.898756 -1.532726 -0.156951 6 6 0 -0.544004 0.160747 -0.529001 7 1 0 -0.652912 1.235614 -0.622026 8 1 0 -0.212384 -0.222417 -1.489305 9 6 0 0.544004 -0.160747 0.529001 10 1 0 0.652912 -1.235614 0.622026 11 1 0 0.212384 0.222417 1.489305 12 6 0 1.870898 0.456524 0.160441 13 1 0 1.898756 1.532726 0.156951 14 6 0 2.955444 -0.222122 -0.145985 15 1 0 2.970095 -1.296150 -0.138733 16 1 0 3.876455 0.267708 -0.399171 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9225239 1.3639488 1.3466042 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 213.1272040908 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: 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= 4895564. SCF Done: E(RHF) = -231.692484774 A.U. after 12 cycles Convg = 0.7124D-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 -0.000577997 -0.000851718 -0.000091882 2 1 -0.000254614 0.000614926 -0.000329423 3 1 0.000109749 0.000616767 -0.000259232 4 6 0.000123224 -0.001498515 0.000432621 5 1 0.000459047 0.000582376 0.000350158 6 6 -0.000809402 0.000012027 0.000338632 7 1 0.000426548 0.000058692 -0.000339852 8 1 -0.000000411 0.000195050 -0.000085457 9 6 0.000809426 -0.000011981 -0.000338637 10 1 -0.000426549 -0.000058690 0.000339852 11 1 0.000000399 -0.000195049 0.000085463 12 6 -0.000123250 0.001498418 -0.000432627 13 1 -0.000459036 -0.000582333 -0.000350155 14 6 0.000577978 0.000851648 0.000091878 15 1 0.000254624 -0.000614891 0.000329426 16 1 -0.000109738 -0.000616727 0.000259236 ------------------------------------------------------------------- Cartesian Forces: Max 0.001498515 RMS 0.000512973 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001037189 RMS 0.000343930 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 5 6 Trust test= 6.76D-01 RLast= 5.08D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00180 0.00237 0.00237 0.01257 0.01575 Eigenvalues --- 0.02681 0.02682 0.02684 0.03340 0.04078 Eigenvalues --- 0.04082 0.05151 0.05361 0.08982 0.09233 Eigenvalues --- 0.12310 0.12630 0.13829 0.16000 0.16000 Eigenvalues --- 0.16000 0.16014 0.16080 0.20460 0.21958 Eigenvalues --- 0.22000 0.23748 0.27732 0.28519 0.30414 Eigenvalues --- 0.36487 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37247 0.37262 0.37474 Eigenvalues --- 0.53930 0.602541000.000001000.000001000.00000 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=-8.54469084D-05. Quartic linear search produced a step of -0.20038. Iteration 1 RMS(Cart)= 0.00820470 RMS(Int)= 0.00006866 Iteration 2 RMS(Cart)= 0.00009352 RMS(Int)= 0.00002747 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002747 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02985 0.00038 0.00038 0.00065 0.00103 2.03088 R2 2.02853 -0.00009 0.00009 -0.00037 -0.00028 2.02825 R3 2.48605 0.00104 0.00025 0.00062 0.00087 2.48692 R4 2.03442 0.00029 0.00052 0.00031 0.00083 2.03525 R5 2.85186 0.00005 -0.00036 -0.00053 -0.00089 2.85097 R6 2.04916 0.00029 0.00065 0.00025 0.00090 2.05006 R7 2.05187 -0.00020 0.00062 -0.00082 -0.00020 2.05167 R8 2.93151 0.00054 -0.00168 0.00254 0.00086 2.93237 R9 2.04916 0.00029 0.00065 0.00025 0.00090 2.05006 R10 2.05187 -0.00020 0.00062 -0.00082 -0.00020 2.05167 R11 2.85186 0.00005 -0.00036 -0.00053 -0.00089 2.85097 R12 2.03442 0.00029 0.00052 0.00031 0.00083 2.03525 R13 2.48605 0.00104 0.00025 0.00062 0.00087 2.48692 R14 2.02985 0.00038 0.00038 0.00065 0.00103 2.03088 R15 2.02853 -0.00009 0.00009 -0.00037 -0.00028 2.02825 A1 2.03326 -0.00048 -0.00240 -0.00039 -0.00283 2.03042 A2 2.12407 0.00035 0.00174 0.00048 0.00218 2.12625 A3 2.12571 0.00014 0.00068 0.00016 0.00080 2.12651 A4 2.08702 0.00030 0.00010 0.00191 0.00193 2.08895 A5 2.17819 -0.00003 0.00155 -0.00149 -0.00002 2.17817 A6 2.01798 -0.00027 -0.00166 -0.00042 -0.00216 2.01581 A7 1.91567 0.00035 0.00099 0.00274 0.00374 1.91941 A8 1.91791 -0.00001 -0.00186 0.00366 0.00180 1.91971 A9 1.94479 -0.00001 0.00192 -0.00358 -0.00166 1.94313 A10 1.88031 -0.00001 -0.00198 0.00201 0.00003 1.88034 A11 1.91174 -0.00030 -0.00013 -0.00208 -0.00220 1.90954 A12 1.89215 -0.00003 0.00090 -0.00264 -0.00174 1.89041 A13 1.91174 -0.00030 -0.00013 -0.00208 -0.00220 1.90954 A14 1.89215 -0.00003 0.00090 -0.00264 -0.00174 1.89041 A15 1.94479 -0.00001 0.00192 -0.00358 -0.00166 1.94313 A16 1.88031 -0.00001 -0.00198 0.00201 0.00003 1.88034 A17 1.91567 0.00035 0.00099 0.00274 0.00374 1.91941 A18 1.91791 -0.00001 -0.00186 0.00366 0.00180 1.91971 A19 2.01798 -0.00027 -0.00166 -0.00042 -0.00216 2.01581 A20 2.17819 -0.00003 0.00155 -0.00149 -0.00002 2.17817 A21 2.08702 0.00030 0.00010 0.00191 0.00193 2.08895 A22 2.12407 0.00035 0.00174 0.00048 0.00218 2.12625 A23 2.12571 0.00014 0.00068 0.00016 0.00080 2.12651 A24 2.03326 -0.00048 -0.00240 -0.00039 -0.00283 2.03042 D1 -3.12509 -0.00069 -0.00648 -0.01643 -0.02292 3.13517 D2 0.01692 -0.00017 -0.00417 0.00613 0.00197 0.01889 D3 -0.00292 0.00026 -0.00078 -0.00007 -0.00085 -0.00377 D4 3.13909 0.00078 0.00153 0.02249 0.02404 -3.12006 D5 -0.12128 -0.00010 0.02637 -0.03591 -0.00953 -0.13080 D6 -2.18606 -0.00029 0.02931 -0.04224 -0.01292 -2.19898 D7 1.99950 -0.00024 0.02818 -0.03905 -0.01086 1.98863 D8 3.02072 0.00040 0.02859 -0.01416 0.01443 3.03515 D9 0.95594 0.00021 0.03153 -0.02048 0.01103 0.96697 D10 -1.14169 0.00026 0.03040 -0.01729 0.01309 -1.12860 D11 1.01854 -0.00023 -0.00244 0.00032 -0.00212 1.01641 D12 -1.02884 -0.00004 -0.00051 0.00057 0.00006 -1.02879 D13 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 1.09421 0.00019 0.00193 0.00025 0.00218 1.09639 D16 -1.01854 0.00023 0.00244 -0.00032 0.00212 -1.01641 D17 -1.09421 -0.00019 -0.00193 -0.00025 -0.00218 -1.09639 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 1.02884 0.00004 0.00051 -0.00057 -0.00006 1.02879 D20 1.14169 -0.00026 -0.03040 0.01729 -0.01309 1.12860 D21 -1.99950 0.00024 -0.02818 0.03905 0.01086 -1.98863 D22 -3.02072 -0.00040 -0.02859 0.01416 -0.01443 -3.03515 D23 0.12128 0.00010 -0.02637 0.03591 0.00953 0.13080 D24 -0.95594 -0.00021 -0.03153 0.02048 -0.01103 -0.96697 D25 2.18606 0.00029 -0.02931 0.04224 0.01292 2.19898 D26 -0.01692 0.00017 0.00417 -0.00613 -0.00197 -0.01889 D27 -3.13909 -0.00078 -0.00153 -0.02249 -0.02404 3.12006 D28 3.12509 0.00069 0.00648 0.01643 0.02292 -3.13517 D29 0.00292 -0.00026 0.00078 0.00007 0.00085 0.00377 Item Value Threshold Converged? Maximum Force 0.001037 0.000450 NO RMS Force 0.000344 0.000300 NO Maximum Displacement 0.021066 0.001800 NO RMS Displacement 0.008225 0.001200 NO Predicted change in Energy=-6.113571D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.951534 0.191511 -0.193511 2 1 0 -2.971129 0.286259 -1.263843 3 1 0 -3.862910 0.427131 0.322103 4 6 0 -1.868553 -0.189686 0.449724 5 1 0 -1.885630 -0.267347 1.523791 6 6 0 -0.547220 -0.510908 -0.203715 7 1 0 -0.657555 -0.509868 -1.282933 8 1 0 -0.216972 -1.501376 0.094018 9 6 0 0.547220 0.510908 0.203715 10 1 0 0.657555 0.509868 1.282933 11 1 0 0.216972 1.501376 -0.094018 12 6 0 1.868553 0.189686 -0.449724 13 1 0 1.885630 0.267347 -1.523791 14 6 0 2.951534 -0.191511 0.193511 15 1 0 2.971129 -0.286259 1.263843 16 1 0 3.862910 -0.427131 -0.322103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074696 0.000000 3 H 1.073304 1.824923 0.000000 4 C 1.316021 2.092489 2.091461 0.000000 5 H 2.072638 3.042317 2.415779 1.077007 0.000000 6 C 2.504840 2.763093 3.485714 1.508671 2.198850 7 H 2.634599 2.446795 3.705187 2.138021 3.073221 8 H 3.228989 3.553140 4.130862 2.138873 2.520218 9 C 3.535687 3.818766 4.412514 2.527313 2.875246 10 H 3.912386 4.438853 4.622190 2.750424 2.670181 11 H 3.430026 3.606798 4.239410 2.739482 3.188515 12 C 4.826892 4.908629 5.788071 3.862498 4.265857 13 H 5.017325 4.863748 6.039749 4.265857 4.878121 14 C 5.928128 6.118013 6.843676 4.826892 5.017325 15 H 6.118013 6.482855 6.935408 4.908629 4.863747 16 H 6.843676 6.935408 7.799555 5.788071 6.039749 6 7 8 9 10 6 C 0.000000 7 H 1.084844 0.000000 8 H 1.085696 1.753053 0.000000 9 C 1.551743 2.168776 2.155298 0.000000 10 H 2.168776 3.058275 2.494678 1.084844 0.000000 11 H 2.155298 2.494678 3.039768 1.085696 1.753053 12 C 2.527313 2.750424 2.739482 1.508671 2.138021 13 H 2.875246 2.670181 3.188515 2.198850 3.073221 14 C 3.535687 3.912386 3.430026 2.504840 2.634599 15 H 3.818766 4.438853 3.606798 2.763093 2.446795 16 H 4.412514 4.622190 4.239411 3.485714 3.705187 11 12 13 14 15 11 H 0.000000 12 C 2.138873 0.000000 13 H 2.520218 1.077007 0.000000 14 C 3.228989 1.316021 2.072638 0.000000 15 H 3.553140 2.092489 3.042317 1.074696 0.000000 16 H 4.130862 2.091461 2.415779 1.073304 1.824923 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -2.952187 -0.222541 -0.144021 2 1 0 -2.967252 -1.297126 -0.140466 3 1 0 -3.868339 0.265580 -0.416757 4 6 0 -1.868939 0.457347 0.166198 5 1 0 -1.890724 1.533938 0.145648 6 6 0 -0.541351 -0.158488 0.532726 7 1 0 -0.646224 -1.233743 0.631296 8 1 0 -0.203312 0.229843 1.488584 9 6 0 0.541351 0.158488 -0.532726 10 1 0 0.646224 1.233743 -0.631296 11 1 0 0.203312 -0.229843 -1.488584 12 6 0 1.868939 -0.457347 -0.166198 13 1 0 1.890724 -1.533938 -0.145649 14 6 0 2.952187 0.222541 0.144021 15 1 0 2.967252 1.297126 0.140466 16 1 0 3.868339 -0.265580 0.416757 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8332922 1.3668609 1.3499646 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 213.1831735329 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: 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= 4895564. SCF Done: E(RHF) = -231.692528359 A.U. after 12 cycles Convg = 0.7367D-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 0.000013544 0.000385128 -0.000008720 2 1 -0.000093771 -0.000236883 0.000015976 3 1 -0.000128249 -0.000126684 -0.000049159 4 6 0.000193148 0.000356660 0.000184907 5 1 -0.000093959 -0.000208098 -0.000070150 6 6 -0.000227553 -0.000658637 -0.000186497 7 1 0.000006098 -0.000042377 0.000054571 8 1 -0.000091862 0.000046931 -0.000124714 9 6 0.000227543 0.000658618 0.000186500 10 1 -0.000006098 0.000042377 -0.000054571 11 1 0.000091867 -0.000046932 0.000124713 12 6 -0.000193137 -0.000356621 -0.000184908 13 1 0.000093955 0.000208083 0.000070150 14 6 -0.000013541 -0.000385114 0.000008721 15 1 0.000093770 0.000236876 -0.000015977 16 1 0.000128245 0.000126672 0.000049158 ------------------------------------------------------------------- Cartesian Forces: Max 0.000658637 RMS 0.000209736 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000665004 RMS 0.000125785 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 5 6 7 Trust test= 7.13D-01 RLast= 6.40D-02 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00201 0.00237 0.00237 0.01261 0.01646 Eigenvalues --- 0.02652 0.02681 0.02681 0.03898 0.04093 Eigenvalues --- 0.04532 0.05158 0.05372 0.08956 0.09157 Eigenvalues --- 0.12291 0.12619 0.13828 0.15997 0.16000 Eigenvalues --- 0.16000 0.16005 0.16121 0.20269 0.21956 Eigenvalues --- 0.22001 0.23442 0.27718 0.28519 0.30112 Eigenvalues --- 0.36509 0.37188 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37266 0.37506 Eigenvalues --- 0.53930 0.595951000.000001000.000001000.00000 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=-6.48188783D-06. Quartic linear search produced a step of -0.22202. Iteration 1 RMS(Cart)= 0.00698973 RMS(Int)= 0.00001975 Iteration 2 RMS(Cart)= 0.00002572 RMS(Int)= 0.00000495 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000495 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03088 -0.00004 -0.00023 0.00016 -0.00007 2.03081 R2 2.02825 0.00006 0.00006 0.00005 0.00011 2.02836 R3 2.48692 0.00020 -0.00019 0.00066 0.00047 2.48738 R4 2.03525 -0.00005 -0.00018 0.00006 -0.00013 2.03512 R5 2.85097 0.00016 0.00020 0.00058 0.00078 2.85175 R6 2.05006 -0.00005 -0.00020 0.00007 -0.00013 2.04993 R7 2.05167 -0.00010 0.00004 -0.00030 -0.00026 2.05141 R8 2.93237 0.00067 -0.00019 0.00204 0.00185 2.93421 R9 2.05006 -0.00005 -0.00020 0.00007 -0.00013 2.04993 R10 2.05167 -0.00010 0.00004 -0.00030 -0.00026 2.05141 R11 2.85097 0.00016 0.00020 0.00058 0.00078 2.85175 R12 2.03525 -0.00005 -0.00018 0.00006 -0.00013 2.03512 R13 2.48692 0.00020 -0.00019 0.00066 0.00047 2.48738 R14 2.03088 -0.00004 -0.00023 0.00016 -0.00007 2.03081 R15 2.02825 0.00006 0.00006 0.00005 0.00011 2.02836 A1 2.03042 -0.00006 0.00063 -0.00092 -0.00028 2.03014 A2 2.12625 -0.00002 -0.00048 0.00037 -0.00011 2.12614 A3 2.12651 0.00008 -0.00018 0.00055 0.00038 2.12689 A4 2.08895 -0.00004 -0.00043 0.00022 -0.00019 2.08876 A5 2.17817 0.00003 0.00001 0.00002 0.00004 2.17820 A6 2.01581 0.00002 0.00048 -0.00023 0.00026 2.01608 A7 1.91941 0.00000 -0.00083 0.00064 -0.00019 1.91922 A8 1.91971 -0.00001 -0.00040 -0.00006 -0.00046 1.91924 A9 1.94313 -0.00004 0.00037 0.00014 0.00051 1.94364 A10 1.88034 -0.00005 -0.00001 -0.00063 -0.00064 1.87970 A11 1.90954 0.00003 0.00049 -0.00045 0.00004 1.90958 A12 1.89041 0.00007 0.00039 0.00033 0.00071 1.89112 A13 1.90954 0.00003 0.00049 -0.00045 0.00004 1.90958 A14 1.89041 0.00007 0.00039 0.00033 0.00071 1.89112 A15 1.94313 -0.00004 0.00037 0.00014 0.00051 1.94364 A16 1.88034 -0.00005 -0.00001 -0.00063 -0.00064 1.87970 A17 1.91941 0.00000 -0.00083 0.00064 -0.00019 1.91922 A18 1.91971 -0.00001 -0.00040 -0.00006 -0.00046 1.91924 A19 2.01581 0.00002 0.00048 -0.00023 0.00026 2.01608 A20 2.17817 0.00003 0.00001 0.00002 0.00004 2.17820 A21 2.08895 -0.00004 -0.00043 0.00022 -0.00019 2.08876 A22 2.12625 -0.00002 -0.00048 0.00037 -0.00011 2.12614 A23 2.12651 0.00008 -0.00018 0.00055 0.00038 2.12689 A24 2.03042 -0.00006 0.00063 -0.00092 -0.00028 2.03014 D1 3.13517 0.00030 0.00509 0.00224 0.00733 -3.14068 D2 0.01889 0.00014 -0.00044 0.00176 0.00132 0.02021 D3 -0.00377 -0.00006 0.00019 0.00056 0.00075 -0.00302 D4 -3.12006 -0.00022 -0.00534 0.00008 -0.00526 -3.12531 D5 -0.13080 0.00007 0.00212 0.01019 0.01230 -0.11850 D6 -2.19898 0.00014 0.00287 0.01061 0.01348 -2.18550 D7 1.98863 0.00008 0.00241 0.01015 0.01256 2.00120 D8 3.03515 -0.00008 -0.00320 0.00973 0.00653 3.04167 D9 0.96697 -0.00002 -0.00245 0.01015 0.00770 0.97467 D10 -1.12860 -0.00008 -0.00291 0.00969 0.00679 -1.12181 D11 1.01641 0.00000 0.00047 -0.00060 -0.00013 1.01629 D12 -1.02879 0.00001 -0.00001 0.00022 0.00021 -1.02858 D13 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 1.09639 0.00001 -0.00048 0.00082 0.00034 1.09673 D16 -1.01641 0.00000 -0.00047 0.00060 0.00013 -1.01629 D17 -1.09639 -0.00001 0.00048 -0.00082 -0.00034 -1.09673 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 1.02879 -0.00001 0.00001 -0.00022 -0.00021 1.02858 D20 1.12860 0.00008 0.00291 -0.00969 -0.00679 1.12181 D21 -1.98863 -0.00008 -0.00241 -0.01015 -0.01256 -2.00120 D22 -3.03515 0.00008 0.00320 -0.00973 -0.00653 -3.04167 D23 0.13080 -0.00007 -0.00212 -0.01019 -0.01230 0.11850 D24 -0.96697 0.00002 0.00245 -0.01015 -0.00770 -0.97468 D25 2.19898 -0.00014 -0.00287 -0.01061 -0.01348 2.18550 D26 -0.01889 -0.00014 0.00044 -0.00176 -0.00132 -0.02021 D27 3.12006 0.00022 0.00534 -0.00008 0.00526 3.12531 D28 -3.13517 -0.00030 -0.00509 -0.00224 -0.00733 3.14068 D29 0.00377 0.00006 -0.00019 -0.00056 -0.00075 0.00302 Item Value Threshold Converged? Maximum Force 0.000665 0.000450 NO RMS Force 0.000126 0.000300 YES Maximum Displacement 0.016600 0.001800 NO RMS Displacement 0.006985 0.001200 NO Predicted change in Energy=-7.092049D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.955761 0.190986 -0.193842 2 1 0 -2.978601 0.277475 -1.264774 3 1 0 -3.867728 0.424118 0.321982 4 6 0 -1.870273 -0.184389 0.449096 5 1 0 -1.886182 -0.260312 1.523239 6 6 0 -0.549814 -0.507984 -0.205890 7 1 0 -0.660341 -0.501962 -1.285006 8 1 0 -0.224369 -1.501335 0.086992 9 6 0 0.549814 0.507984 0.205890 10 1 0 0.660341 0.501962 1.285006 11 1 0 0.224369 1.501335 -0.086992 12 6 0 1.870273 0.184389 -0.449096 13 1 0 1.886182 0.260312 -1.523239 14 6 0 2.955761 -0.190986 0.193842 15 1 0 2.978601 -0.277474 1.264774 16 1 0 3.867728 -0.424118 -0.321982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074661 0.000000 3 H 1.073363 1.824786 0.000000 4 C 1.316267 2.092620 2.091952 0.000000 5 H 2.072689 3.042303 2.416192 1.076940 0.000000 6 C 2.505451 2.763546 3.486547 1.509084 2.199343 7 H 2.634343 2.445865 3.705045 2.138200 3.073649 8 H 3.225418 3.546439 4.127548 2.138800 2.522809 9 C 3.542503 3.829582 4.419863 2.528903 2.873981 10 H 3.919170 4.449008 4.629998 2.752060 2.668820 11 H 3.441171 3.625468 4.251225 2.741638 3.186012 12 C 4.832784 4.917883 5.794539 3.864510 4.266008 13 H 5.021605 4.871675 6.044762 4.266008 4.876762 14 C 5.936522 6.128921 6.852355 4.832784 5.021605 15 H 6.128921 6.495755 6.946460 4.917883 4.871675 16 H 6.852355 6.946460 7.808422 5.794539 6.044762 6 7 8 9 10 6 C 0.000000 7 H 1.084778 0.000000 8 H 1.085560 1.752483 0.000000 9 C 1.552719 2.169617 2.156585 0.000000 10 H 2.169617 3.058926 2.496226 1.084778 0.000000 11 H 2.156585 2.496226 3.040997 1.085560 1.752483 12 C 2.528903 2.752060 2.741638 1.509084 2.138200 13 H 2.873981 2.668820 3.186012 2.199343 3.073649 14 C 3.542503 3.919170 3.441171 2.505451 2.634343 15 H 3.829582 4.449008 3.625468 2.763546 2.445865 16 H 4.419863 4.629998 4.251225 3.486547 3.705045 11 12 13 14 15 11 H 0.000000 12 C 2.138800 0.000000 13 H 2.522809 1.076940 0.000000 14 C 3.225418 1.316267 2.072689 0.000000 15 H 3.546439 2.092620 3.042303 1.074661 0.000000 16 H 4.127548 2.091952 2.416192 1.073363 1.824786 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 2.956538 0.218971 -0.146658 2 1 0 2.975256 1.293447 -0.153479 3 1 0 3.873089 -0.274627 -0.408198 4 6 0 1.870465 -0.454210 0.169303 5 1 0 1.890610 -1.530956 0.165736 6 6 0 0.543927 0.169880 0.527274 7 1 0 0.649513 1.246906 0.602174 8 1 0 0.210269 -0.196970 1.492952 9 6 0 -0.543927 -0.169880 -0.527274 10 1 0 -0.649513 -1.246906 -0.602174 11 1 0 -0.210269 0.196970 -1.492952 12 6 0 -1.870465 0.454210 -0.169303 13 1 0 -1.890610 1.530956 -0.165736 14 6 0 -2.956538 -0.218971 0.146658 15 1 0 -2.975256 -1.293447 0.153479 16 1 0 -3.873089 0.274627 0.408198 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9037789 1.3636357 1.3463993 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 213.0814224988 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: 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= 4895564. SCF Done: E(RHF) = -231.692535063 A.U. after 13 cycles Convg = 0.4076D-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 0.000134826 -0.000105066 0.000074973 2 1 0.000001855 0.000044751 0.000013323 3 1 -0.000017244 -0.000012025 -0.000008669 4 6 -0.000018078 0.000115539 -0.000116767 5 1 0.000013462 0.000006641 -0.000008438 6 6 -0.000129147 -0.000120789 -0.000022131 7 1 -0.000001533 0.000023154 0.000008060 8 1 0.000027102 0.000008053 0.000018356 9 6 0.000129147 0.000120790 0.000022131 10 1 0.000001533 -0.000023154 -0.000008060 11 1 -0.000027102 -0.000008053 -0.000018355 12 6 0.000018077 -0.000115543 0.000116767 13 1 -0.000013462 -0.000006641 0.000008438 14 6 -0.000134825 0.000105071 -0.000074973 15 1 -0.000001855 -0.000044753 -0.000013324 16 1 0.000017244 0.000012024 0.000008669 ------------------------------------------------------------------- Cartesian Forces: Max 0.000134826 RMS 0.000064111 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000158021 RMS 0.000038234 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 7 8 Trust test= 9.45D-01 RLast= 3.81D-02 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00201 0.00237 0.00237 0.01260 0.01617 Eigenvalues --- 0.02681 0.02681 0.02779 0.03941 0.04088 Eigenvalues --- 0.04595 0.05197 0.05369 0.08964 0.09125 Eigenvalues --- 0.12281 0.12623 0.13832 0.15986 0.15998 Eigenvalues --- 0.16000 0.16000 0.16120 0.20391 0.21955 Eigenvalues --- 0.22000 0.22545 0.27556 0.28519 0.31169 Eigenvalues --- 0.36476 0.37196 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37259 0.37501 Eigenvalues --- 0.53930 0.613051000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.65153266D-07. Quartic linear search produced a step of -0.05174. Iteration 1 RMS(Cart)= 0.00039115 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03081 -0.00001 0.00000 -0.00003 -0.00003 2.03079 R2 2.02836 0.00001 -0.00001 0.00004 0.00003 2.02840 R3 2.48738 -0.00016 -0.00002 -0.00022 -0.00025 2.48714 R4 2.03512 -0.00001 0.00001 -0.00003 -0.00002 2.03510 R5 2.85175 -0.00011 -0.00004 -0.00030 -0.00034 2.85142 R6 2.04993 -0.00001 0.00001 -0.00002 -0.00002 2.04992 R7 2.05141 0.00001 0.00001 -0.00001 0.00001 2.05142 R8 2.93421 0.00003 -0.00010 0.00031 0.00021 2.93443 R9 2.04993 -0.00001 0.00001 -0.00002 -0.00002 2.04992 R10 2.05141 0.00001 0.00001 -0.00001 0.00001 2.05142 R11 2.85175 -0.00011 -0.00004 -0.00030 -0.00034 2.85142 R12 2.03512 -0.00001 0.00001 -0.00003 -0.00002 2.03510 R13 2.48738 -0.00016 -0.00002 -0.00022 -0.00025 2.48714 R14 2.03081 -0.00001 0.00000 -0.00003 -0.00003 2.03079 R15 2.02836 0.00001 -0.00001 0.00004 0.00003 2.02840 A1 2.03014 -0.00002 0.00001 -0.00017 -0.00016 2.02998 A2 2.12614 0.00001 0.00001 0.00006 0.00006 2.12621 A3 2.12689 0.00001 -0.00002 0.00012 0.00010 2.12699 A4 2.08876 0.00000 0.00001 -0.00001 0.00000 2.08876 A5 2.17820 0.00002 0.00000 0.00013 0.00013 2.17833 A6 2.01608 -0.00002 -0.00001 -0.00010 -0.00012 2.01596 A7 1.91922 0.00002 0.00001 0.00003 0.00004 1.91927 A8 1.91924 0.00003 0.00002 0.00010 0.00012 1.91937 A9 1.94364 -0.00006 -0.00003 -0.00022 -0.00024 1.94340 A10 1.87970 0.00001 0.00003 0.00015 0.00019 1.87989 A11 1.90958 0.00001 0.00000 -0.00002 -0.00002 1.90956 A12 1.89112 -0.00001 -0.00004 -0.00004 -0.00007 1.89105 A13 1.90958 0.00001 0.00000 -0.00002 -0.00002 1.90956 A14 1.89112 -0.00001 -0.00004 -0.00004 -0.00007 1.89105 A15 1.94364 -0.00006 -0.00003 -0.00022 -0.00024 1.94340 A16 1.87970 0.00001 0.00003 0.00015 0.00019 1.87989 A17 1.91922 0.00002 0.00001 0.00003 0.00004 1.91927 A18 1.91924 0.00003 0.00002 0.00010 0.00012 1.91937 A19 2.01608 -0.00002 -0.00001 -0.00010 -0.00012 2.01596 A20 2.17820 0.00002 0.00000 0.00013 0.00013 2.17833 A21 2.08876 0.00000 0.00001 -0.00001 0.00000 2.08876 A22 2.12614 0.00001 0.00001 0.00006 0.00006 2.12621 A23 2.12689 0.00001 -0.00002 0.00012 0.00010 2.12699 A24 2.03014 -0.00002 0.00001 -0.00017 -0.00016 2.02998 D1 -3.14068 -0.00003 -0.00038 -0.00037 -0.00075 -3.14143 D2 0.02021 -0.00004 -0.00007 -0.00149 -0.00156 0.01865 D3 -0.00302 -0.00001 -0.00004 0.00005 0.00001 -0.00301 D4 -3.12531 -0.00002 0.00027 -0.00108 -0.00080 -3.12612 D5 -0.11850 0.00002 -0.00064 0.00105 0.00042 -0.11809 D6 -2.18550 -0.00002 -0.00070 0.00078 0.00008 -2.18542 D7 2.00120 0.00001 -0.00065 0.00090 0.00025 2.00145 D8 3.04167 0.00001 -0.00034 -0.00003 -0.00037 3.04130 D9 0.97467 -0.00003 -0.00040 -0.00030 -0.00070 0.97397 D10 -1.12181 -0.00001 -0.00035 -0.00018 -0.00053 -1.12234 D11 1.01629 0.00001 0.00001 0.00012 0.00012 1.01641 D12 -1.02858 0.00000 -0.00001 -0.00004 -0.00005 -1.02862 D13 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 1.09673 -0.00001 -0.00002 -0.00015 -0.00017 1.09656 D16 -1.01629 -0.00001 -0.00001 -0.00012 -0.00012 -1.01641 D17 -1.09673 0.00001 0.00002 0.00015 0.00017 -1.09656 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 1.02858 0.00000 0.00001 0.00004 0.00005 1.02862 D20 1.12181 0.00001 0.00035 0.00018 0.00053 1.12234 D21 -2.00120 -0.00001 0.00065 -0.00090 -0.00025 -2.00145 D22 -3.04167 -0.00001 0.00034 0.00003 0.00037 -3.04130 D23 0.11850 -0.00002 0.00064 -0.00105 -0.00042 0.11809 D24 -0.97468 0.00003 0.00040 0.00030 0.00070 -0.97397 D25 2.18550 0.00002 0.00070 -0.00078 -0.00008 2.18542 D26 -0.02021 0.00004 0.00007 0.00149 0.00156 -0.01865 D27 3.12531 0.00002 -0.00027 0.00108 0.00080 3.12612 D28 3.14068 0.00003 0.00038 0.00037 0.00075 3.14143 D29 0.00302 0.00001 0.00004 -0.00005 -0.00001 0.00301 Item Value Threshold Converged? Maximum Force 0.000158 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.001415 0.001800 YES RMS Displacement 0.000391 0.001200 YES Predicted change in Energy=-2.525971D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0747 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0734 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3163 -DE/DX = -0.0002 ! ! R4 R(4,5) 1.0769 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5091 -DE/DX = -0.0001 ! ! R6 R(6,7) 1.0848 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0856 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5527 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0848 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0856 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5091 -DE/DX = -0.0001 ! ! R12 R(12,13) 1.0769 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3163 -DE/DX = -0.0002 ! ! R14 R(14,15) 1.0747 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0734 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.3187 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8191 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.8619 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.677 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.8019 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.5127 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.9634 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.9646 -DE/DX = 0.0 ! ! A9 A(4,6,9) 111.3624 -DE/DX = -0.0001 ! ! A10 A(7,6,8) 107.699 -DE/DX = 0.0 ! ! A11 A(7,6,9) 109.4109 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.3532 -DE/DX = 0.0 ! ! A13 A(6,9,10) 109.4109 -DE/DX = 0.0 ! ! A14 A(6,9,11) 108.3532 -DE/DX = 0.0 ! ! A15 A(6,9,12) 111.3624 -DE/DX = -0.0001 ! ! A16 A(10,9,11) 107.699 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.9634 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.9646 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.5127 -DE/DX = 0.0 ! ! A20 A(9,12,14) 124.8019 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.677 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.8191 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.8619 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.3187 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -179.948 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 1.158 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.1732 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -179.0672 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -6.7896 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -125.22 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) 114.6602 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) 174.2751 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) 55.8448 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) -64.275 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) 58.229 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -58.9332 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) 180.0 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 180.0 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) 62.8378 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) -58.229 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -62.8378 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 180.0 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) 58.9332 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) 64.275 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) -114.6602 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -174.2751 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) 6.7896 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -55.8448 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 125.22 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) -1.158 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) 179.0672 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 179.948 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 0.1732 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.955761 0.190986 -0.193842 2 1 0 -2.978601 0.277475 -1.264774 3 1 0 -3.867728 0.424118 0.321982 4 6 0 -1.870273 -0.184389 0.449096 5 1 0 -1.886182 -0.260312 1.523239 6 6 0 -0.549814 -0.507984 -0.205890 7 1 0 -0.660341 -0.501962 -1.285006 8 1 0 -0.224369 -1.501335 0.086992 9 6 0 0.549814 0.507984 0.205890 10 1 0 0.660341 0.501962 1.285006 11 1 0 0.224369 1.501335 -0.086992 12 6 0 1.870273 0.184389 -0.449096 13 1 0 1.886182 0.260312 -1.523239 14 6 0 2.955761 -0.190986 0.193842 15 1 0 2.978601 -0.277474 1.264774 16 1 0 3.867728 -0.424118 -0.321982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074661 0.000000 3 H 1.073363 1.824786 0.000000 4 C 1.316267 2.092620 2.091952 0.000000 5 H 2.072689 3.042303 2.416192 1.076940 0.000000 6 C 2.505451 2.763546 3.486547 1.509084 2.199343 7 H 2.634343 2.445865 3.705045 2.138200 3.073649 8 H 3.225418 3.546439 4.127548 2.138800 2.522809 9 C 3.542503 3.829582 4.419863 2.528903 2.873981 10 H 3.919170 4.449008 4.629998 2.752060 2.668820 11 H 3.441171 3.625468 4.251225 2.741638 3.186012 12 C 4.832784 4.917883 5.794539 3.864510 4.266008 13 H 5.021605 4.871675 6.044762 4.266008 4.876762 14 C 5.936522 6.128921 6.852355 4.832784 5.021605 15 H 6.128921 6.495755 6.946460 4.917883 4.871675 16 H 6.852355 6.946460 7.808422 5.794539 6.044762 6 7 8 9 10 6 C 0.000000 7 H 1.084778 0.000000 8 H 1.085560 1.752483 0.000000 9 C 1.552719 2.169617 2.156585 0.000000 10 H 2.169617 3.058926 2.496226 1.084778 0.000000 11 H 2.156585 2.496226 3.040997 1.085560 1.752483 12 C 2.528903 2.752060 2.741638 1.509084 2.138200 13 H 2.873981 2.668820 3.186012 2.199343 3.073649 14 C 3.542503 3.919170 3.441171 2.505451 2.634343 15 H 3.829582 4.449008 3.625468 2.763546 2.445865 16 H 4.419863 4.629998 4.251225 3.486547 3.705045 11 12 13 14 15 11 H 0.000000 12 C 2.138800 0.000000 13 H 2.522809 1.076940 0.000000 14 C 3.225418 1.316267 2.072689 0.000000 15 H 3.546439 2.092620 3.042303 1.074661 0.000000 16 H 4.127548 2.091952 2.416192 1.073363 1.824786 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 2.956538 0.218971 -0.146658 2 1 0 2.975256 1.293447 -0.153479 3 1 0 3.873089 -0.274627 -0.408198 4 6 0 1.870465 -0.454210 0.169303 5 1 0 1.890610 -1.530956 0.165736 6 6 0 0.543927 0.169880 0.527274 7 1 0 0.649513 1.246906 0.602174 8 1 0 0.210269 -0.196970 1.492952 9 6 0 -0.543927 -0.169880 -0.527274 10 1 0 -0.649513 -1.246906 -0.602174 11 1 0 -0.210269 0.196970 -1.492952 12 6 0 -1.870465 0.454210 -0.169303 13 1 0 -1.890610 1.530956 -0.165736 14 6 0 -2.956538 -0.218971 0.146658 15 1 0 -2.975256 -1.293447 0.153479 16 1 0 -3.873089 0.274627 0.408198 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9037789 1.3636357 1.3463993 ********************************************************************** 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 -- -11.17280 -11.17259 -11.16819 -11.16799 -11.15789 Alpha occ. eigenvalues -- -11.15789 -1.09905 -1.05397 -0.97642 -0.86628 Alpha occ. eigenvalues -- -0.76232 -0.75262 -0.65911 -0.63804 -0.61325 Alpha occ. eigenvalues -- -0.56624 -0.56536 -0.52799 -0.49672 -0.48253 Alpha occ. eigenvalues -- -0.46363 -0.37252 -0.35298 Alpha virt. eigenvalues -- 0.18366 0.19657 0.28205 0.28623 0.30477 Alpha virt. eigenvalues -- 0.32311 0.33424 0.34209 0.37389 0.37414 Alpha virt. eigenvalues -- 0.37824 0.39226 0.43796 0.51318 0.53003 Alpha virt. eigenvalues -- 0.60374 0.60428 0.85538 0.90356 0.92874 Alpha virt. eigenvalues -- 0.94071 0.98694 0.99992 1.01565 1.01842 Alpha virt. eigenvalues -- 1.09457 1.10512 1.11884 1.12363 1.12454 Alpha virt. eigenvalues -- 1.19316 1.21498 1.27302 1.30312 1.33136 Alpha virt. eigenvalues -- 1.36149 1.36847 1.39492 1.39595 1.42232 Alpha virt. eigenvalues -- 1.43022 1.46175 1.62116 1.66276 1.72138 Alpha virt. eigenvalues -- 1.76259 1.81076 1.98564 2.16347 2.22771 Alpha virt. eigenvalues -- 2.52930 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.195589 0.399789 0.396000 0.544546 -0.040987 -0.080069 2 H 0.399789 0.469509 -0.021660 -0.054793 0.002309 -0.001949 3 H 0.396000 -0.021660 0.466138 -0.051139 -0.002113 0.002627 4 C 0.544546 -0.054793 -0.051139 5.268736 0.398230 0.273915 5 H -0.040987 0.002309 -0.002113 0.398230 0.459304 -0.040130 6 C -0.080069 -0.001949 0.002627 0.273915 -0.040130 5.462744 7 H 0.001781 0.002262 0.000055 -0.049610 0.002210 0.391638 8 H 0.000952 0.000058 -0.000059 -0.045512 -0.000551 0.382626 9 C 0.000761 0.000056 -0.000070 -0.082108 -0.000137 0.234614 10 H 0.000182 0.000003 0.000000 -0.000105 0.001403 -0.043505 11 H 0.000918 0.000061 -0.000010 0.000961 0.000209 -0.049120 12 C -0.000055 -0.000001 0.000001 0.004452 -0.000032 -0.082108 13 H 0.000002 0.000000 0.000000 -0.000032 0.000000 -0.000137 14 C 0.000000 0.000000 0.000000 -0.000055 0.000002 0.000761 15 H 0.000000 0.000000 0.000000 -0.000001 0.000000 0.000056 16 H 0.000000 0.000000 0.000000 0.000001 0.000000 -0.000070 7 8 9 10 11 12 1 C 0.001781 0.000952 0.000761 0.000182 0.000918 -0.000055 2 H 0.002262 0.000058 0.000056 0.000003 0.000061 -0.000001 3 H 0.000055 -0.000059 -0.000070 0.000000 -0.000010 0.000001 4 C -0.049610 -0.045512 -0.082108 -0.000105 0.000961 0.004452 5 H 0.002210 -0.000551 -0.000137 0.001403 0.000209 -0.000032 6 C 0.391638 0.382626 0.234614 -0.043505 -0.049120 -0.082108 7 H 0.499307 -0.022600 -0.043505 0.002814 -0.001048 -0.000105 8 H -0.022600 0.501041 -0.049120 -0.001048 0.003368 0.000961 9 C -0.043505 -0.049120 5.462744 0.391638 0.382626 0.273915 10 H 0.002814 -0.001048 0.391638 0.499307 -0.022600 -0.049610 11 H -0.001048 0.003368 0.382626 -0.022600 0.501041 -0.045512 12 C -0.000105 0.000961 0.273915 -0.049610 -0.045512 5.268736 13 H 0.001403 0.000209 -0.040130 0.002210 -0.000551 0.398230 14 C 0.000182 0.000918 -0.080069 0.001781 0.000952 0.544546 15 H 0.000003 0.000061 -0.001949 0.002262 0.000058 -0.054793 16 H 0.000000 -0.000010 0.002627 0.000055 -0.000059 -0.051139 13 14 15 16 1 C 0.000002 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C -0.000032 -0.000055 -0.000001 0.000001 5 H 0.000000 0.000002 0.000000 0.000000 6 C -0.000137 0.000761 0.000056 -0.000070 7 H 0.001403 0.000182 0.000003 0.000000 8 H 0.000209 0.000918 0.000061 -0.000010 9 C -0.040130 -0.080069 -0.001949 0.002627 10 H 0.002210 0.001781 0.002262 0.000055 11 H -0.000551 0.000952 0.000058 -0.000059 12 C 0.398230 0.544546 -0.054793 -0.051139 13 H 0.459304 -0.040987 0.002309 -0.002113 14 C -0.040987 5.195589 0.399789 0.396000 15 H 0.002309 0.399789 0.469509 -0.021660 16 H -0.002113 0.396000 -0.021660 0.466138 Mulliken atomic charges: 1 1 C -0.419410 2 H 0.204356 3 H 0.210230 4 C -0.207486 5 H 0.220284 6 C -0.451894 7 H 0.215213 8 H 0.228707 9 C -0.451894 10 H 0.215213 11 H 0.228707 12 C -0.207486 13 H 0.220284 14 C -0.419410 15 H 0.204356 16 H 0.210230 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.004824 2 H 0.000000 3 H 0.000000 4 C 0.012798 5 H 0.000000 6 C -0.007974 7 H 0.000000 8 H 0.000000 9 C -0.007974 10 H 0.000000 11 H 0.000000 12 C 0.012798 13 H 0.000000 14 C -0.004824 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 910.3976 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.8978 YY= -36.1947 ZZ= -42.0932 XY= 0.0373 XZ= -1.6267 YZ= -0.2368 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1641 YY= 2.8672 ZZ= -3.0313 XY= 0.0373 XZ= -1.6267 YZ= -0.2368 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1018.3176 YYYY= -93.2355 ZZZZ= -87.8180 XXXY= -3.8998 XXXZ= -36.2485 YYYX= 1.7135 YYYZ= -0.1246 ZZZX= -1.0235 ZZZY= -1.3248 XXYY= -183.2258 XXZZ= -217.9228 YYZZ= -33.4116 XXYZ= 1.2493 YYXZ= -0.6122 ZZXY= 0.2011 N-N= 2.130814224988D+02 E-N=-9.643366070155D+02 KE= 2.312814613515D+02 1|1|UNPC-UNK|FOpt|RHF|3-21G|C6H10|PCUSER|04-Nov-2010|0||# opt hf/3-21g geom=connectivity||Title Card Required||0,1|C,-2.9557608995,0.1909858 139,-0.1938424901|H,-2.9786009881,0.2774745616,-1.2647736708|H,-3.8677 275897,0.424117699,0.3219819265|C,-1.8702732425,-0.1843890208,0.449096 1122|H,-1.8861821466,-0.2603120552,1.5232391287|C,-0.5498141611,-0.507 9841383,-0.2058902484|H,-0.6603413959,-0.5019615593,-1.285005907|H,-0. 2243689111,-1.5013349611,0.0869920734|C,0.5498141569,0.5079841204,0.20 58902566|H,0.6603414005,0.5019615359,1.2850059143|H,0.224368905,1.5013 349439,-0.0869920595|C,1.8702732339,0.1843890131,-0.4490961172|H,1.886 1821168,0.2603120133,-1.5232391365|C,2.9557609028,-0.1909858014,0.1938 424763|H,2.9786010183,-0.2774744894,1.2647736612|H,3.8677275902,-0.424 1176756,-0.3219819497||Version=IA32W-G03RevE.01|State=1-A|HF=-231.6925 351|RMSD=4.076e-009|RMSF=6.411e-005|Thermal=0.|Dipole=0.,0.,0.|PG=C01 [X(C6H10)]||@ Some scientists claim that hydrogen, because it is so plentiful, is the basic building block of the universe. I dispute that. I say that stupidity is far more abundant than hydrogen, and THAT is the basic building block of the universe. --Frank Zappa Job cpu time: 0 days 0 hours 0 minutes 56.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Thu Nov 04 17:10:19 2010.