Entering Link 1 = C:\G03W\l1.exe PID= 5792. 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 17-Feb-2009 ****************************************** %chk=C:/Documents and Settings/af706/My Documents/Module 3/Cope/Gauche1/1.chk %mem=500mb %nproc=1 Will use up to 1 processors via shared memory. -------------------------------- # 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 H 1 B1 H 1 B2 2 A1 C 1 B3 2 A2 3 D1 0 H 4 B4 1 A3 2 D2 0 H 4 B5 1 A4 2 D3 0 C 1 B6 4 A5 6 D4 0 H 7 B7 1 A6 4 D5 0 C 4 B8 1 A7 7 D6 0 H 9 B9 4 A8 1 D7 0 C 7 B10 1 A9 4 D8 0 H 11 B11 7 A10 1 D9 0 H 11 B12 7 A11 1 D10 0 C 9 B13 4 A12 1 D11 0 H 14 B14 9 A13 4 D12 0 H 14 B15 9 A14 4 D13 0 Variables: B1 1.07 B2 1.07 B3 1.54 B4 1.07 B5 1.07 B6 1.54 B7 1.07 B8 1.54 B9 1.07 B10 1.3552 B11 1.07 B12 1.07 B13 1.2012 B14 1.07 B15 1.07 A1 109.47122 A2 109.47122 A3 109.47122 A4 109.47122 A5 109.47122 A6 120. A7 109.47122 A8 120. A9 120. A10 120. A11 120. A12 120. A13 120. A14 120. D1 120. D2 -180. D3 60. D4 -60. D5 -90. D6 -180. D7 -90. D8 90. D9 180. D10 0. D11 90. D12 -180. D13 0. 6 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.54 estimate D2E/DX2 ! ! R4 R(1,7) 1.54 estimate D2E/DX2 ! ! R5 R(4,5) 1.07 estimate D2E/DX2 ! ! R6 R(4,6) 1.07 estimate D2E/DX2 ! ! R7 R(4,9) 1.54 estimate D2E/DX2 ! ! R8 R(7,8) 1.07 estimate D2E/DX2 ! ! R9 R(7,11) 1.3552 estimate D2E/DX2 ! ! R10 R(9,10) 1.07 estimate D2E/DX2 ! ! R11 R(9,14) 1.2012 estimate D2E/DX2 ! ! R12 R(11,12) 1.07 estimate D2E/DX2 ! ! R13 R(11,13) 1.07 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,7) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,7) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,7) 109.4712 estimate D2E/DX2 ! ! A7 A(1,4,5) 109.4712 estimate D2E/DX2 ! ! A8 A(1,4,6) 109.4712 estimate D2E/DX2 ! ! A9 A(1,4,9) 109.4712 estimate D2E/DX2 ! ! A10 A(5,4,6) 109.4712 estimate D2E/DX2 ! ! A11 A(5,4,9) 109.4712 estimate D2E/DX2 ! ! A12 A(6,4,9) 109.4712 estimate D2E/DX2 ! ! A13 A(1,7,8) 120.0 estimate D2E/DX2 ! ! A14 A(1,7,11) 120.0 estimate D2E/DX2 ! ! A15 A(8,7,11) 120.0 estimate D2E/DX2 ! ! A16 A(4,9,10) 120.0 estimate D2E/DX2 ! ! A17 A(4,9,14) 120.0 estimate D2E/DX2 ! ! A18 A(10,9,14) 120.0 estimate D2E/DX2 ! ! A19 A(7,11,12) 120.0 estimate D2E/DX2 ! ! A20 A(7,11,13) 120.0 estimate D2E/DX2 ! ! A21 A(12,11,13) 120.0 estimate D2E/DX2 ! ! A22 A(9,14,15) 120.0 estimate D2E/DX2 ! ! A23 A(9,14,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 180.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 60.0 estimate D2E/DX2 ! ! D3 D(2,1,4,9) -60.0 estimate D2E/DX2 ! ! D4 D(3,1,4,5) -60.0 estimate D2E/DX2 ! ! D5 D(3,1,4,6) 180.0 estimate D2E/DX2 ! ! D6 D(3,1,4,9) 60.0 estimate D2E/DX2 ! ! D7 D(7,1,4,5) 60.0 estimate D2E/DX2 ! ! D8 D(7,1,4,6) -60.0 estimate D2E/DX2 ! ! D9 D(7,1,4,9) 180.0 estimate D2E/DX2 ! ! D10 D(2,1,7,8) 150.0 estimate D2E/DX2 ! ! D11 D(2,1,7,11) -30.0 estimate D2E/DX2 ! ! D12 D(3,1,7,8) 30.0 estimate D2E/DX2 ! ! D13 D(3,1,7,11) -150.0 estimate D2E/DX2 ! ! D14 D(4,1,7,8) -90.0 estimate D2E/DX2 ! ! D15 D(4,1,7,11) 90.0 estimate D2E/DX2 ! ! D16 D(1,4,9,10) -90.0 estimate D2E/DX2 ! ! D17 D(1,4,9,14) 90.0 estimate D2E/DX2 ! ! D18 D(5,4,9,10) 30.0 estimate D2E/DX2 ! ! D19 D(5,4,9,14) -150.0 estimate D2E/DX2 ! ! D20 D(6,4,9,10) 150.0 estimate D2E/DX2 ! ! D21 D(6,4,9,14) -30.0 estimate D2E/DX2 ! ! D22 D(1,7,11,12) 180.0 estimate D2E/DX2 ! ! D23 D(1,7,11,13) 0.0 estimate D2E/DX2 ! ! D24 D(8,7,11,12) 0.0 estimate D2E/DX2 ! ! D25 D(8,7,11,13) 180.0 estimate D2E/DX2 ! ! D26 D(4,9,14,15) 180.0 estimate D2E/DX2 ! ! D27 D(4,9,14,16) 0.0 estimate D2E/DX2 ! ! D28 D(10,9,14,15) 0.0 estimate D2E/DX2 ! ! D29 D(10,9,14,16) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.070000 3 1 0 1.008806 0.000000 -0.356667 4 6 0 -0.725963 -1.257405 -0.513333 5 1 0 -0.725963 -1.257405 -1.583333 6 1 0 -1.734769 -1.257405 -0.156667 7 6 0 -0.725963 1.257405 -0.513333 8 1 0 -0.443164 1.694230 -1.448271 9 6 0 0.000000 -2.514809 0.000000 10 1 0 0.787201 -2.951635 -0.578271 11 6 0 -1.722987 1.810663 0.219071 12 1 0 -2.227390 2.684314 -0.137596 13 1 0 -2.005785 1.373837 1.154009 14 6 0 -0.317474 -3.005197 1.049577 15 1 0 0.186928 -3.878849 1.406243 16 1 0 -1.104676 -2.568372 1.627848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747303 0.000000 4 C 1.540000 2.148263 2.148263 0.000000 5 H 2.148263 3.024610 2.468846 1.070000 0.000000 6 H 2.148263 2.468846 3.024610 1.070000 1.747303 7 C 1.540000 2.148263 2.148263 2.514809 2.732978 8 H 2.272510 3.067328 2.483995 3.109057 2.968226 9 C 2.514809 2.732978 2.732978 1.540000 2.148263 10 H 3.109057 3.471114 2.968226 2.272510 2.483995 11 C 2.509019 2.640315 3.327561 3.308098 3.695370 12 H 3.490808 3.691218 4.210284 4.234691 4.458877 13 H 2.691159 2.432624 3.641061 3.367701 4.006797 14 C 3.199002 3.021989 3.573199 2.379985 3.186512 15 H 4.130125 3.897880 4.339217 3.374924 4.079572 16 H 3.235233 2.850971 3.873194 2.539038 3.489089 6 7 8 9 10 6 H 0.000000 7 C 2.732978 0.000000 8 H 3.471114 1.070000 0.000000 9 C 2.148263 3.875582 4.473243 0.000000 10 H 3.067328 4.473243 4.884134 1.070000 0.000000 11 C 3.091012 1.355200 2.105120 4.661157 5.442084 12 H 3.972428 2.105120 2.425200 5.657834 6.406706 13 H 2.952076 2.105120 3.052261 4.525095 5.432428 14 C 2.553140 4.558435 5.323501 1.201200 1.968011 15 H 3.606602 5.558709 6.293209 1.968011 2.271200 16 H 2.302204 4.400528 5.298101 1.968011 2.931390 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.853294 0.000000 14 C 5.085048 6.117818 4.694384 0.000000 15 H 6.117818 7.161527 5.697572 1.070000 0.000000 16 H 4.641433 5.654024 4.071551 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 -0.460445 -0.410514 -0.594912 2 1 0 -0.309441 0.451365 -1.210755 3 1 0 -0.270791 -1.294950 -1.166494 4 6 0 0.502756 -0.358770 0.605574 5 1 0 0.351753 -1.220649 1.221417 6 1 0 0.313103 0.525666 1.177156 7 6 0 -1.913936 -0.429795 -0.086394 8 1 0 -2.398386 -1.362616 0.113739 9 6 0 1.956248 -0.339489 0.097057 10 1 0 2.481692 -1.258914 -0.056131 11 6 0 -2.579433 0.734696 0.107624 12 1 0 -3.589327 0.721299 0.460945 13 1 0 -2.094984 1.667517 -0.092509 14 6 0 2.500099 0.707712 -0.127617 15 1 0 3.509993 0.721108 -0.480937 16 1 0 1.974655 1.627137 0.025571 --------------------------------------------------------------------- Rotational constants (GHZ): 10.3763334 1.6205155 1.5324469 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 217.7510507119 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) = -231.661189172 A.U. after 12 cycles Convg = 0.9413D-08 -V/T = 1.9998 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 -- -11.17643 -11.16390 -11.16095 -11.15960 -11.15073 Alpha occ. eigenvalues -- -11.13640 -1.11315 -1.06170 -0.97714 -0.86148 Alpha occ. eigenvalues -- -0.75789 -0.74800 -0.66687 -0.64979 -0.59364 Alpha occ. eigenvalues -- -0.59034 -0.54623 -0.53067 -0.50451 -0.48687 Alpha occ. eigenvalues -- -0.44849 -0.39179 -0.34828 Alpha virt. eigenvalues -- 0.17769 0.22041 0.27803 0.29064 0.29821 Alpha virt. eigenvalues -- 0.32704 0.34764 0.35485 0.37273 0.37821 Alpha virt. eigenvalues -- 0.38991 0.39699 0.44499 0.50516 0.53137 Alpha virt. eigenvalues -- 0.56581 0.61114 0.82905 0.87826 0.93117 Alpha virt. eigenvalues -- 0.96131 0.97685 0.99599 1.01673 1.04128 Alpha virt. eigenvalues -- 1.08700 1.10040 1.10524 1.13317 1.16438 Alpha virt. eigenvalues -- 1.20833 1.23979 1.28223 1.31180 1.34601 Alpha virt. eigenvalues -- 1.35066 1.38356 1.39458 1.40157 1.42768 Alpha virt. eigenvalues -- 1.46269 1.49691 1.62648 1.65933 1.75094 Alpha virt. eigenvalues -- 1.80651 1.85539 2.02990 2.19969 2.28183 Alpha virt. eigenvalues -- 2.53795 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.460428 0.392834 0.386880 0.231681 -0.046048 -0.046059 2 H 0.392834 0.480556 -0.021302 -0.045213 0.003065 -0.000967 3 H 0.386880 -0.021302 0.498213 -0.046222 -0.001014 0.003085 4 C 0.231681 -0.045213 -0.046222 5.454420 0.387377 0.394472 5 H -0.046048 0.003065 -0.001014 0.387377 0.500502 -0.021246 6 H -0.046059 -0.000967 0.003085 0.394472 -0.021246 0.483116 7 C 0.275634 -0.044155 -0.042754 -0.089923 -0.000108 -0.000509 8 H -0.030626 0.001562 -0.001210 0.001051 0.000384 0.000087 9 C -0.091501 -0.001743 -0.000218 0.298821 -0.043433 -0.048058 10 H 0.000752 0.000084 0.000366 -0.025370 -0.001470 0.001472 11 C -0.089993 -0.000081 0.002637 -0.000075 0.000381 0.002425 12 H 0.002493 0.000047 -0.000053 -0.000053 -0.000002 -0.000018 13 H -0.001891 0.001550 0.000057 0.000290 0.000008 0.000382 14 C 0.000685 0.002662 0.000595 -0.119397 0.003853 0.001868 15 H -0.000085 -0.000029 -0.000004 0.003822 -0.000087 0.000032 16 H 0.000695 0.000589 0.000015 -0.006550 0.000172 0.002137 7 8 9 10 11 12 1 C 0.275634 -0.030626 -0.091501 0.000752 -0.089993 0.002493 2 H -0.044155 0.001562 -0.001743 0.000084 -0.000081 0.000047 3 H -0.042754 -0.001210 -0.000218 0.000366 0.002637 -0.000053 4 C -0.089923 0.001051 0.298821 -0.025370 -0.000075 -0.000053 5 H -0.000108 0.000384 -0.043433 -0.001470 0.000381 -0.000002 6 H -0.000509 0.000087 -0.048058 0.001472 0.002425 -0.000018 7 C 5.304410 0.399438 0.005629 -0.000030 0.526576 -0.050306 8 H 0.399438 0.445166 -0.000049 0.000001 -0.039499 -0.001331 9 C 0.005629 -0.000049 5.358979 0.411684 -0.000027 0.000001 10 H -0.000030 0.000001 0.411684 0.447185 0.000000 0.000000 11 C 0.526576 -0.039499 -0.000027 0.000000 5.223711 0.394262 12 H -0.050306 -0.001331 0.000001 0.000000 0.394262 0.463241 13 H -0.054448 0.001989 -0.000014 0.000000 0.400328 -0.019005 14 C -0.000091 0.000000 0.476696 -0.053743 -0.000004 0.000000 15 H 0.000002 0.000000 -0.066088 -0.004213 0.000000 0.000000 16 H -0.000032 0.000000 -0.073653 0.003232 -0.000001 0.000000 13 14 15 16 1 C -0.001891 0.000685 -0.000085 0.000695 2 H 0.001550 0.002662 -0.000029 0.000589 3 H 0.000057 0.000595 -0.000004 0.000015 4 C 0.000290 -0.119397 0.003822 -0.006550 5 H 0.000008 0.003853 -0.000087 0.000172 6 H 0.000382 0.001868 0.000032 0.002137 7 C -0.054448 -0.000091 0.000002 -0.000032 8 H 0.001989 0.000000 0.000000 0.000000 9 C -0.000014 0.476696 -0.066088 -0.073653 10 H 0.000000 -0.053743 -0.004213 0.003232 11 C 0.400328 -0.000004 0.000000 -0.000001 12 H -0.019005 0.000000 0.000000 0.000000 13 H 0.465020 0.000001 0.000000 0.000015 14 C 0.000001 5.261376 0.410378 0.419747 15 H 0.000000 0.410378 0.464713 -0.016124 16 H 0.000015 0.419747 -0.016124 0.467258 Mulliken atomic charges: 1 1 C -0.445878 2 H 0.230541 3 H 0.220929 4 C -0.439130 5 H 0.217667 6 H 0.227782 7 C -0.229335 8 H 0.223039 9 C -0.227025 10 H 0.220050 11 C -0.420641 12 H 0.210725 13 H 0.205718 14 C -0.404625 15 H 0.207682 16 H 0.202501 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.005592 2 H 0.000000 3 H 0.000000 4 C 0.006319 5 H 0.000000 6 H 0.000000 7 C -0.006295 8 H 0.000000 9 C -0.006975 10 H 0.000000 11 C -0.004199 12 H 0.000000 13 H 0.000000 14 C 0.005558 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 819.0615 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0974 Y= -0.3258 Z= -0.0084 Tot= 0.3402 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.7697 YY= -36.0666 ZZ= -41.7118 XY= -0.1871 XZ= -1.7895 YZ= -0.1169 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0796 YY= 2.7828 ZZ= -2.8625 XY= -0.1871 XZ= -1.7895 YZ= -0.1169 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.6523 YYY= -0.2350 ZZZ= -0.0422 XYY= -0.4975 XXY= -2.7980 XXZ= 0.7315 XZZ= 1.1673 YZZ= -0.8173 YYZ= -0.0591 XYZ= -0.0893 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -850.8915 YYYY= -138.2657 ZZZZ= -95.5394 XXXY= -3.4018 XXXZ= -35.1246 YYYX= -0.1475 YYYZ= -0.3654 ZZZX= -0.7333 ZZZY= -0.2765 XXYY= -164.7102 XXZZ= -182.0432 YYZZ= -39.6092 XXYZ= -0.4490 YYXZ= -0.8075 ZZXY= 0.1376 N-N= 2.177510507119D+02 E-N=-9.740911515121D+02 KE= 2.317163728105D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.016620666 0.017345591 -0.020752366 2 1 0.001434960 -0.000120509 0.008490840 3 1 0.010725220 -0.001177878 -0.000712649 4 6 0.026847795 -0.014090143 0.001138897 5 1 -0.003515257 0.001973629 -0.010550005 6 1 -0.008392242 -0.000000826 0.001510868 7 6 -0.029686787 0.009361927 0.044001882 8 1 0.002215419 -0.001860684 -0.003393639 9 6 0.037519358 0.095986669 -0.182733897 10 1 0.003138966 0.005546097 -0.008992825 11 6 0.038720800 -0.016860691 -0.034671965 12 1 -0.004895841 0.001011468 0.003240006 13 1 -0.003085161 0.003017134 0.003248611 14 6 -0.047331177 -0.090190782 0.178090961 15 1 -0.004144505 -0.002919992 0.011845735 16 1 -0.002930883 -0.007021011 0.010239545 ------------------------------------------------------------------- Cartesian Forces: Max 0.182733897 RMS 0.044452511 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.230166846 RMS 0.028985441 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 0.02029 Eigenvalues --- 0.02681 0.02681 0.04356 0.04356 0.04718 Eigenvalues --- 0.04718 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 1.042221000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.97031024D-02. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.08033090 RMS(Int)= 0.00241313 Iteration 2 RMS(Cart)= 0.00421394 RMS(Int)= 0.00007008 Iteration 3 RMS(Cart)= 0.00001061 RMS(Int)= 0.00006968 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006968 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00849 0.00000 0.01965 0.01965 2.04166 R2 2.02201 0.01035 0.00000 0.02396 0.02396 2.04596 R3 2.91018 0.00800 0.00000 0.02321 0.02321 2.93339 R4 2.91018 -0.01004 0.00000 -0.02910 -0.02910 2.88108 R5 2.02201 0.01055 0.00000 0.02442 0.02442 2.04643 R6 2.02201 0.00842 0.00000 0.01948 0.01948 2.04149 R7 2.91018 -0.00481 0.00000 -0.01394 -0.01394 2.89624 R8 2.02201 0.00279 0.00000 0.00646 0.00646 2.02847 R9 2.56096 -0.04309 0.00000 -0.07193 -0.07193 2.48903 R10 2.02201 0.00491 0.00000 0.01135 0.01135 2.03336 R11 2.26994 0.23017 0.00000 0.20888 0.20888 2.47882 R12 2.02201 0.00205 0.00000 0.00475 0.00475 2.02676 R13 2.02201 0.00242 0.00000 0.00561 0.00561 2.02761 R14 2.02201 0.00438 0.00000 0.01014 0.01014 2.03214 R15 2.02201 0.00482 0.00000 0.01117 0.01117 2.03317 A1 1.91063 -0.00037 0.00000 -0.01139 -0.01146 1.89918 A2 1.91063 -0.00107 0.00000 -0.00223 -0.00230 1.90834 A3 1.91063 -0.00207 0.00000 -0.00571 -0.00577 1.90486 A4 1.91063 -0.00250 0.00000 -0.00978 -0.00990 1.90073 A5 1.91063 -0.00070 0.00000 0.00204 0.00205 1.91269 A6 1.91063 0.00671 0.00000 0.02707 0.02701 1.93764 A7 1.91063 -0.00258 0.00000 -0.01011 -0.01029 1.90034 A8 1.91063 -0.00084 0.00000 -0.00262 -0.00266 1.90797 A9 1.91063 0.00583 0.00000 0.02401 0.02395 1.93458 A10 1.91063 -0.00062 0.00000 -0.01255 -0.01261 1.89802 A11 1.91063 0.00033 0.00000 0.00847 0.00848 1.91911 A12 1.91063 -0.00212 0.00000 -0.00720 -0.00721 1.90342 A13 2.09440 -0.00975 0.00000 -0.03807 -0.03809 2.05630 A14 2.09440 0.01289 0.00000 0.04608 0.04606 2.14046 A15 2.09440 -0.00314 0.00000 -0.00802 -0.00804 2.08636 A16 2.09440 -0.01979 0.00000 -0.08044 -0.08045 2.01394 A17 2.09440 0.01974 0.00000 0.07056 0.07054 2.16494 A18 2.09440 0.00005 0.00000 0.00988 0.00986 2.10426 A19 2.09440 0.00423 0.00000 0.01924 0.01924 2.11364 A20 2.09440 0.00261 0.00000 0.01188 0.01188 2.10627 A21 2.09440 -0.00684 0.00000 -0.03112 -0.03112 2.06328 A22 2.09440 0.00834 0.00000 0.03798 0.03798 2.13237 A23 2.09440 0.00771 0.00000 0.03508 0.03508 2.12948 A24 2.09440 -0.01605 0.00000 -0.07306 -0.07306 2.02134 D1 3.14159 -0.00066 0.00000 -0.00571 -0.00567 3.13593 D2 1.04720 0.00219 0.00000 0.01745 0.01743 1.06463 D3 -1.04720 0.00174 0.00000 0.01318 0.01314 -1.03406 D4 -1.04720 -0.00329 0.00000 -0.02701 -0.02693 -1.07412 D5 3.14159 -0.00044 0.00000 -0.00385 -0.00383 3.13777 D6 1.04720 -0.00090 0.00000 -0.00812 -0.00812 1.03908 D7 1.04720 -0.00158 0.00000 -0.01392 -0.01391 1.03329 D8 -1.04720 0.00127 0.00000 0.00924 0.00919 -1.03801 D9 3.14159 0.00081 0.00000 0.00497 0.00490 -3.13670 D10 2.61799 -0.00014 0.00000 0.00765 0.00761 2.62560 D11 -0.52360 -0.00105 0.00000 -0.00504 -0.00500 -0.52860 D12 0.52360 0.00200 0.00000 0.02385 0.02385 0.54745 D13 -2.61799 0.00109 0.00000 0.01115 0.01124 -2.60675 D14 -1.57080 0.00139 0.00000 0.01800 0.01791 -1.55289 D15 1.57080 0.00048 0.00000 0.00530 0.00530 1.57609 D16 -1.57080 0.00121 0.00000 0.01437 0.01417 -1.55662 D17 1.57080 0.00033 0.00000 0.00339 0.00342 1.57421 D18 0.52360 0.00182 0.00000 0.02188 0.02186 0.54546 D19 -2.61799 0.00094 0.00000 0.01091 0.01111 -2.60689 D20 2.61799 -0.00003 0.00000 0.00729 0.00717 2.62517 D21 -0.52360 -0.00091 0.00000 -0.00369 -0.00358 -0.52718 D22 3.14159 0.00147 0.00000 0.01801 0.01807 -3.12352 D23 0.00000 0.00152 0.00000 0.01866 0.01872 0.01872 D24 0.00000 0.00055 0.00000 0.00532 0.00525 0.00525 D25 3.14159 0.00061 0.00000 0.00596 0.00590 -3.13569 D26 3.14159 0.00143 0.00000 0.01479 0.01494 -3.12665 D27 0.00000 0.00147 0.00000 0.01516 0.01531 0.01531 D28 0.00000 0.00055 0.00000 0.00381 0.00366 0.00366 D29 3.14159 0.00059 0.00000 0.00418 0.00403 -3.13757 Item Value Threshold Converged? Maximum Force 0.230167 0.000450 NO RMS Force 0.028985 0.000300 NO Maximum Displacement 0.393867 0.001800 NO RMS Displacement 0.083293 0.001200 NO Predicted change in Energy=-3.236685D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.022265 0.032228 -0.003687 2 1 0 -0.018483 0.028854 1.076702 3 1 0 1.001330 0.035077 -0.356440 4 6 0 -0.728326 -1.250429 -0.519290 5 1 0 -0.733047 -1.236668 -1.602116 6 1 0 -1.749764 -1.262005 -0.167724 7 6 0 -0.736476 1.285538 -0.497176 8 1 0 -0.432841 1.696158 -1.441329 9 6 0 -0.011306 -2.507709 -0.015245 10 1 0 0.779733 -2.872277 -0.647022 11 6 0 -1.707573 1.862916 0.179916 12 1 0 -2.204382 2.734885 -0.198426 13 1 0 -2.022060 1.471110 1.127990 14 6 0 -0.303212 -3.118968 1.108051 15 1 0 0.229031 -3.992539 1.439714 16 1 0 -1.091558 -2.776797 1.755361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080401 0.000000 3 H 1.082677 1.758964 0.000000 4 C 1.552282 2.165095 2.161194 0.000000 5 H 2.161083 3.047657 2.485378 1.082923 0.000000 6 H 2.164763 2.492438 3.047385 1.080309 1.758361 7 C 1.524603 2.138191 2.145561 2.536077 2.753620 8 H 2.236973 3.048290 2.448065 3.101587 2.952531 9 C 2.539987 2.761621 2.758189 1.532622 2.157455 10 H 3.081109 3.467699 2.930231 2.218321 2.424030 11 C 2.495074 2.649724 3.311621 3.337774 3.705774 12 H 3.479068 3.704957 4.194106 4.261974 4.461883 13 H 2.711136 2.469222 3.661505 3.434248 4.055502 14 C 3.353346 3.160829 3.714104 2.514041 3.327584 15 H 4.283142 4.045324 4.477087 3.503340 4.215821 16 H 3.482565 3.079569 4.092251 2.763290 3.711223 6 7 8 9 10 6 H 0.000000 7 C 2.761388 0.000000 8 H 3.479523 1.073419 0.000000 9 C 2.144123 3.891895 4.459137 0.000000 10 H 3.036619 4.428179 4.792897 1.076009 0.000000 11 C 3.144482 1.317137 2.069103 4.692310 5.412262 12 H 4.022779 2.084372 2.400441 5.685765 6.367609 13 H 3.036929 2.080463 3.029466 4.602295 5.464954 14 C 2.677392 4.707881 5.449916 1.311733 2.076995 15 H 3.735679 5.704545 6.410909 2.092699 2.431610 16 H 2.534973 4.658602 5.537153 2.091506 3.046685 11 12 13 14 15 11 C 0.000000 12 H 1.072516 0.000000 13 H 1.072967 1.841127 0.000000 14 C 5.258597 6.291973 4.901393 0.000000 15 H 6.294750 7.339157 5.917435 1.075364 0.000000 16 H 4.938466 5.952671 4.393648 1.075909 1.822530 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 -0.501543 -0.379019 -0.595864 2 1 0 -0.332359 0.504179 -1.194699 3 1 0 -0.323680 -1.254719 -1.207177 4 6 0 0.490989 -0.388786 0.597603 5 1 0 0.311231 -1.273508 1.195663 6 1 0 0.321827 0.484760 1.210277 7 6 0 -1.945420 -0.382042 -0.106350 8 1 0 -2.414863 -1.332354 0.063236 9 6 0 1.940938 -0.378697 0.101141 10 1 0 2.376104 -1.347448 -0.071915 11 6 0 -2.619495 0.725685 0.124762 12 1 0 -3.629375 0.694844 0.484597 13 1 0 -2.170027 1.685310 -0.043630 14 6 0 2.633322 0.712965 -0.121392 15 1 0 3.645727 0.685257 -0.482882 16 1 0 2.222677 1.693042 0.047130 --------------------------------------------------------------------- Rotational constants (GHZ): 10.3279776 1.5504933 1.4693198 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.5858777398 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) = -231.689637365 A.U. after 12 cycles Convg = 0.3030D-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 -0.004773461 0.006996241 -0.007475430 2 1 0.001312391 -0.001962004 0.001426352 3 1 0.001950277 -0.000526939 0.001930410 4 6 0.007542517 -0.009175975 0.007066904 5 1 -0.001706495 -0.000743035 -0.000659455 6 1 -0.002115367 0.002236886 -0.000632735 7 6 0.000512577 -0.003620986 0.006251528 8 1 0.001156815 -0.001806791 -0.002229156 9 6 -0.003234300 0.009939218 -0.011090469 10 1 0.001157743 -0.000543590 0.001770449 11 6 0.003785287 -0.000555962 -0.004343814 12 1 -0.002270818 0.000239763 0.002335004 13 1 -0.002402071 0.002381237 0.001621915 14 6 -0.000721659 -0.004126092 0.005720470 15 1 -0.000024783 0.001348700 -0.000688939 16 1 -0.000168654 -0.000080672 -0.001003034 ------------------------------------------------------------------- Cartesian Forces: Max 0.011090469 RMS 0.003975785 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008502934 RMS 0.001903774 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= 8.79D-01 RLast= 2.90D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00237 0.00237 0.00237 0.01235 0.02134 Eigenvalues --- 0.02681 0.02683 0.04171 0.04188 0.04718 Eigenvalues --- 0.04719 0.05374 0.05385 0.08876 0.08907 Eigenvalues --- 0.12551 0.12568 0.15888 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16472 0.21864 0.21986 Eigenvalues --- 0.21993 0.22401 0.28254 0.28519 0.28598 Eigenvalues --- 0.37148 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37334 Eigenvalues --- 0.54561 1.057251000.000001000.000001000.00000 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=-2.75998077D-03. Quartic linear search produced a step of 0.04303. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.782 Iteration 1 RMS(Cart)= 0.09530279 RMS(Int)= 0.00448192 Iteration 2 RMS(Cart)= 0.00584276 RMS(Int)= 0.00005048 Iteration 3 RMS(Cart)= 0.00001119 RMS(Int)= 0.00004982 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004982 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04166 0.00144 0.00085 0.00295 0.00380 2.04546 R2 2.04596 0.00121 0.00103 0.00243 0.00346 2.04942 R3 2.93339 0.00045 0.00100 0.00115 0.00215 2.93554 R4 2.88108 -0.00431 -0.00125 -0.01203 -0.01328 2.86780 R5 2.04643 0.00066 0.00105 0.00121 0.00227 2.04869 R6 2.04149 0.00177 0.00084 0.00368 0.00451 2.04600 R7 2.89624 -0.00850 -0.00060 -0.02399 -0.02459 2.87165 R8 2.02847 0.00160 0.00028 0.00341 0.00369 2.03216 R9 2.48903 0.00136 -0.00310 0.00290 -0.00020 2.48883 R10 2.03336 0.00000 0.00049 -0.00011 0.00038 2.03374 R11 2.47882 0.00499 0.00899 0.00074 0.00972 2.48854 R12 2.02676 0.00042 0.00020 0.00088 0.00108 2.02784 R13 2.02761 0.00127 0.00024 0.00271 0.00295 2.03056 R14 2.03214 -0.00132 0.00044 -0.00296 -0.00252 2.02962 R15 2.03317 -0.00051 0.00048 -0.00120 -0.00072 2.03246 A1 1.89918 -0.00103 -0.00049 -0.01605 -0.01662 1.88256 A2 1.90834 -0.00078 -0.00010 -0.00469 -0.00488 1.90345 A3 1.90486 0.00148 -0.00025 0.01507 0.01482 1.91968 A4 1.90073 -0.00014 -0.00043 -0.00365 -0.00412 1.89661 A5 1.91269 0.00042 0.00009 0.00509 0.00519 1.91788 A6 1.93764 0.00001 0.00116 0.00370 0.00484 1.94248 A7 1.90034 0.00048 -0.00044 -0.00107 -0.00153 1.89881 A8 1.90797 -0.00113 -0.00011 -0.00359 -0.00385 1.90413 A9 1.93458 0.00043 0.00103 0.00465 0.00563 1.94022 A10 1.89802 -0.00079 -0.00054 -0.01329 -0.01383 1.88419 A11 1.91911 -0.00088 0.00036 -0.00657 -0.00618 1.91293 A12 1.90342 0.00186 -0.00031 0.01943 0.01910 1.92252 A13 2.05630 -0.00480 -0.00164 -0.02085 -0.02257 2.03374 A14 2.14046 0.00490 0.00198 0.01776 0.01966 2.16012 A15 2.08636 -0.00010 -0.00035 0.00283 0.00239 2.08875 A16 2.01394 0.00191 -0.00346 0.00921 0.00570 2.01964 A17 2.16494 -0.00029 0.00304 -0.00123 0.00176 2.16669 A18 2.10426 -0.00162 0.00042 -0.00815 -0.00777 2.09649 A19 2.11364 0.00200 0.00083 0.01008 0.01091 2.12455 A20 2.10627 0.00254 0.00051 0.01277 0.01327 2.11955 A21 2.06328 -0.00454 -0.00134 -0.02285 -0.02420 2.03908 A22 2.13237 -0.00040 0.00163 -0.00187 -0.00023 2.13214 A23 2.12948 -0.00042 0.00151 -0.00194 -0.00043 2.12904 A24 2.02134 0.00082 -0.00314 0.00381 0.00066 2.02200 D1 3.13593 0.00061 -0.00024 -0.01525 -0.01551 3.12042 D2 1.06463 0.00195 0.00075 0.00353 0.00423 1.06886 D3 -1.03406 0.00010 0.00057 -0.02117 -0.02063 -1.05469 D4 -1.07412 -0.00116 -0.00116 -0.03955 -0.04066 -1.11479 D5 3.13777 0.00017 -0.00016 -0.02077 -0.02093 3.11684 D6 1.03908 -0.00168 -0.00035 -0.04548 -0.04579 0.99329 D7 1.03329 -0.00072 -0.00060 -0.03329 -0.03387 0.99942 D8 -1.03801 0.00061 0.00040 -0.01451 -0.01413 -1.05214 D9 -3.13670 -0.00124 0.00021 -0.03921 -0.03899 3.10750 D10 2.62560 0.00083 0.00033 0.12304 0.12326 2.74887 D11 -0.52860 0.00046 -0.00022 0.09918 0.09900 -0.42960 D12 0.54745 0.00095 0.00103 0.13050 0.13147 0.67892 D13 -2.60675 0.00057 0.00048 0.10664 0.10720 -2.49955 D14 -1.55289 0.00083 0.00077 0.12936 0.13009 -1.42280 D15 1.57609 0.00046 0.00023 0.10550 0.10582 1.68192 D16 -1.55662 0.00088 0.00061 0.13256 0.13325 -1.42337 D17 1.57421 0.00039 0.00015 0.11467 0.11484 1.68906 D18 0.54546 0.00118 0.00094 0.12992 0.13091 0.67637 D19 -2.60689 0.00069 0.00048 0.11203 0.11250 -2.49438 D20 2.62517 0.00081 0.00031 0.12160 0.12186 2.74703 D21 -0.52718 0.00032 -0.00015 0.10370 0.10345 -0.42373 D22 -3.12352 0.00047 0.00078 0.02061 0.02149 -3.10203 D23 0.01872 0.00067 0.00081 0.02623 0.02713 0.04586 D24 0.00525 0.00005 0.00023 -0.00380 -0.00367 0.00159 D25 -3.13569 0.00025 0.00025 0.00182 0.00198 -3.13371 D26 -3.12665 0.00062 0.00064 0.01594 0.01655 -3.11010 D27 0.01531 0.00080 0.00066 0.01894 0.01957 0.03488 D28 0.00366 0.00013 0.00016 -0.00273 -0.00254 0.00111 D29 -3.13757 0.00031 0.00017 0.00027 0.00048 -3.13709 Item Value Threshold Converged? Maximum Force 0.008503 0.000450 NO RMS Force 0.001904 0.000300 NO Maximum Displacement 0.354486 0.001800 NO RMS Displacement 0.096082 0.001200 NO Predicted change in Energy=-1.447698D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.048444 0.041280 0.010402 2 1 0 -0.042143 0.047944 1.092773 3 1 0 0.981816 0.044823 -0.328284 4 6 0 -0.730185 -1.263720 -0.484891 5 1 0 -0.753469 -1.255954 -1.568735 6 1 0 -1.752545 -1.286309 -0.129218 7 6 0 -0.767734 1.271313 -0.511787 8 1 0 -0.529180 1.577576 -1.514644 9 6 0 0.020151 -2.492928 0.000142 10 1 0 0.886024 -2.769130 -0.576230 11 6 0 -1.674464 1.935599 0.174606 12 1 0 -2.189046 2.780870 -0.240414 13 1 0 -1.929612 1.658696 1.181002 14 6 0 -0.310535 -3.186495 1.069619 15 1 0 0.259714 -4.034576 1.399942 16 1 0 -1.171548 -2.939615 1.664994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082410 0.000000 3 H 1.084507 1.751544 0.000000 4 C 1.553419 2.163998 2.160499 0.000000 5 H 2.161840 3.047911 2.498390 1.084122 0.000000 6 H 2.164706 2.489773 3.047667 1.082698 1.752508 7 C 1.517577 2.144231 2.144499 2.535453 2.739420 8 H 2.217448 3.061960 2.457619 3.028820 2.842907 9 C 2.535157 2.766542 2.733650 1.519610 2.142422 10 H 3.019233 3.403376 2.826479 2.210595 2.441865 11 C 2.501869 2.659087 3.299054 3.400329 3.751464 12 H 3.485748 3.722292 4.189038 4.306594 4.485673 13 H 2.743197 2.482910 3.654989 3.571322 4.176069 14 C 3.407223 3.245638 3.750429 2.507922 3.299105 15 H 4.317220 4.105173 4.488841 3.494301 4.190504 16 H 3.589537 3.244765 4.185332 2.761419 3.669674 6 7 8 9 10 6 H 0.000000 7 C 2.767245 0.000000 8 H 3.408499 1.075373 0.000000 9 C 2.148282 3.879735 4.377824 0.000000 10 H 3.059514 4.366262 4.666612 1.076210 0.000000 11 C 3.237143 1.317031 2.072057 4.744893 5.408727 12 H 4.092046 2.091060 2.413862 5.722881 6.353843 13 H 3.228171 2.089392 3.038798 4.736242 5.533652 14 C 2.669702 4.752044 5.424259 1.316878 2.077201 15 H 3.733696 5.732610 6.372865 2.096070 2.428759 16 H 2.508022 4.757453 5.561272 2.095569 3.047253 11 12 13 14 15 11 C 0.000000 12 H 1.073089 0.000000 13 H 1.074527 1.829482 0.000000 14 C 5.375611 6.391747 5.109764 0.000000 15 H 6.394176 7.425463 6.103641 1.074029 0.000000 16 H 5.122684 6.114722 4.685443 1.075530 1.821456 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 -0.515386 -0.356784 -0.581886 2 1 0 -0.359176 0.524267 -1.190949 3 1 0 -0.334943 -1.227065 -1.203342 4 6 0 0.511680 -0.356438 0.583553 5 1 0 0.337501 -1.229050 1.202852 6 1 0 0.353893 0.523362 1.194529 7 6 0 -1.940440 -0.381160 -0.060669 8 1 0 -2.330270 -1.341252 0.226876 9 6 0 1.937467 -0.380324 0.058412 10 1 0 2.314340 -1.347521 -0.225707 11 6 0 -2.683690 0.695774 0.088879 12 1 0 -3.675959 0.644791 0.494247 13 1 0 -2.325361 1.668034 -0.195582 14 6 0 2.688987 0.691012 -0.088647 15 1 0 3.684005 0.640727 -0.489830 16 1 0 2.344266 1.671226 0.189047 --------------------------------------------------------------------- Rotational constants (GHZ): 10.8415781 1.5119044 1.4391653 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.1399312031 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) = -231.691262108 A.U. after 12 cycles Convg = 0.8698D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000867982 0.003332843 -0.002348691 2 1 -0.000210912 -0.000899367 0.000529093 3 1 0.000858990 0.000333903 0.000656747 4 6 0.002495924 -0.004017506 0.001578463 5 1 -0.001064317 -0.000013557 -0.000795465 6 1 -0.000200568 0.000769585 0.000322547 7 6 -0.000433873 -0.002853917 0.002384031 8 1 -0.000002439 -0.000945742 -0.000925586 9 6 -0.002564278 0.003522764 -0.000453352 10 1 0.000658384 -0.000025983 0.000990927 11 6 0.002101681 -0.000150746 -0.001083321 12 1 -0.000350390 0.000328583 0.000723596 13 1 -0.000803573 0.000591112 0.000177596 14 6 0.000027516 -0.000767327 -0.000245655 15 1 0.000264340 0.000382131 -0.000709888 16 1 0.000091500 0.000413223 -0.000801039 ------------------------------------------------------------------- Cartesian Forces: Max 0.004017506 RMS 0.001392802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003992076 RMS 0.000846566 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 1 2 3 Trust test= 1.12D+00 RLast= 4.26D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00166 0.00237 0.00239 0.01294 0.02139 Eigenvalues --- 0.02681 0.02737 0.04102 0.04233 0.04715 Eigenvalues --- 0.04738 0.05362 0.05567 0.08858 0.08978 Eigenvalues --- 0.12550 0.12800 0.15551 0.15996 0.16000 Eigenvalues --- 0.16000 0.16149 0.16453 0.20813 0.21961 Eigenvalues --- 0.22295 0.22749 0.26333 0.28556 0.28814 Eigenvalues --- 0.36980 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37293 0.37484 Eigenvalues --- 0.54860 1.078891000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-9.73503794D-04. Quartic linear search produced a step of 0.99705. Iteration 1 RMS(Cart)= 0.15102203 RMS(Int)= 0.02250158 Iteration 2 RMS(Cart)= 0.04098283 RMS(Int)= 0.00075973 Iteration 3 RMS(Cart)= 0.00113212 RMS(Int)= 0.00004796 Iteration 4 RMS(Cart)= 0.00000083 RMS(Int)= 0.00004796 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04546 0.00052 0.00379 0.00001 0.00380 2.04925 R2 2.04942 0.00061 0.00345 0.00094 0.00439 2.05381 R3 2.93554 -0.00006 0.00214 -0.00113 0.00101 2.93655 R4 2.86780 -0.00314 -0.01324 -0.00925 -0.02249 2.84532 R5 2.04869 0.00082 0.00226 0.00303 0.00529 2.05398 R6 2.04600 0.00028 0.00450 -0.00182 0.00269 2.04869 R7 2.87165 -0.00399 -0.02452 -0.00367 -0.02819 2.84346 R8 2.03216 0.00059 0.00368 -0.00016 0.00352 2.03568 R9 2.48883 -0.00036 -0.00020 -0.00399 -0.00419 2.48464 R10 2.03374 0.00001 0.00038 0.00021 0.00059 2.03433 R11 2.48854 -0.00154 0.00969 -0.00372 0.00598 2.49452 R12 2.02784 0.00015 0.00108 -0.00005 0.00103 2.02888 R13 2.03056 0.00020 0.00294 -0.00140 0.00154 2.03210 R14 2.02962 -0.00038 -0.00251 0.00090 -0.00162 2.02800 R15 2.03246 -0.00042 -0.00071 -0.00088 -0.00159 2.03086 A1 1.88256 -0.00030 -0.01657 0.00912 -0.00755 1.87501 A2 1.90345 -0.00018 -0.00487 -0.00014 -0.00509 1.89836 A3 1.91968 0.00085 0.01478 -0.00103 0.01374 1.93342 A4 1.89661 0.00045 -0.00411 0.00597 0.00182 1.89844 A5 1.91788 0.00015 0.00518 -0.00345 0.00174 1.91962 A6 1.94248 -0.00095 0.00482 -0.00977 -0.00496 1.93752 A7 1.89881 0.00013 -0.00152 0.00083 -0.00071 1.89810 A8 1.90413 -0.00015 -0.00383 -0.00185 -0.00582 1.89831 A9 1.94022 -0.00062 0.00562 -0.00741 -0.00184 1.93838 A10 1.88419 -0.00029 -0.01379 0.00468 -0.00915 1.87504 A11 1.91293 0.00035 -0.00616 0.01333 0.00720 1.92013 A12 1.92252 0.00058 0.01905 -0.00916 0.00986 1.93239 A13 2.03374 -0.00161 -0.02250 0.00289 -0.01975 2.01399 A14 2.16012 0.00162 0.01960 -0.00182 0.01764 2.17776 A15 2.08875 0.00000 0.00238 0.00034 0.00258 2.09133 A16 2.01964 0.00054 0.00568 -0.00342 0.00221 2.02184 A17 2.16669 0.00041 0.00175 0.00568 0.00738 2.17407 A18 2.09649 -0.00095 -0.00775 -0.00189 -0.00969 2.08680 A19 2.12455 0.00046 0.01088 -0.00352 0.00735 2.13190 A20 2.11955 0.00077 0.01323 -0.00271 0.01052 2.13007 A21 2.03908 -0.00123 -0.02413 0.00624 -0.01789 2.02119 A22 2.13214 -0.00049 -0.00023 -0.00283 -0.00307 2.12907 A23 2.12904 -0.00055 -0.00043 -0.00352 -0.00396 2.12509 A24 2.02200 0.00105 0.00066 0.00635 0.00700 2.02900 D1 3.12042 -0.00006 -0.01546 -0.00806 -0.02353 3.09689 D2 1.06886 0.00030 0.00422 -0.01311 -0.00895 1.05991 D3 -1.05469 0.00007 -0.02057 0.00438 -0.01621 -1.07090 D4 -1.11479 -0.00027 -0.04054 0.00613 -0.03436 -1.14915 D5 3.11684 0.00009 -0.02087 0.00109 -0.01978 3.09706 D6 0.99329 -0.00014 -0.04566 0.01858 -0.02704 0.96625 D7 0.99942 -0.00039 -0.03377 -0.00038 -0.03412 0.96530 D8 -1.05214 -0.00002 -0.01409 -0.00542 -0.01954 -1.07168 D9 3.10750 -0.00025 -0.03888 0.01207 -0.02680 3.08070 D10 2.74887 0.00065 0.12290 0.10929 0.23215 2.98102 D11 -0.42960 0.00085 0.09871 0.15416 0.25286 -0.17674 D12 0.67892 0.00042 0.13108 0.10084 0.23191 0.91083 D13 -2.49955 0.00061 0.10689 0.14571 0.25262 -2.24693 D14 -1.42280 0.00037 0.12970 0.10198 0.23169 -1.19111 D15 1.68192 0.00056 0.10551 0.14685 0.25239 1.93431 D16 -1.42337 0.00054 0.13286 0.11098 0.24393 -1.17945 D17 1.68906 0.00051 0.11450 0.12525 0.23978 1.92884 D18 0.67637 0.00053 0.13052 0.11603 0.24659 0.92297 D19 -2.49438 0.00050 0.11217 0.13030 0.24245 -2.25193 D20 2.74703 0.00074 0.12150 0.12438 0.24585 2.99288 D21 -0.42373 0.00071 0.10315 0.13865 0.24171 -0.18202 D22 -3.10203 -0.00026 0.02142 -0.04060 -0.01916 -3.12119 D23 0.04586 -0.00022 0.02705 -0.04332 -0.01625 0.02961 D24 0.00159 -0.00009 -0.00366 0.00565 0.00197 0.00356 D25 -3.13371 -0.00005 0.00197 0.00293 0.00489 -3.12882 D26 -3.11010 -0.00002 0.01650 -0.01348 0.00297 -3.10713 D27 0.03488 0.00013 0.01951 -0.01059 0.00887 0.04375 D28 0.00111 -0.00002 -0.00254 0.00137 -0.00112 0.00000 D29 -3.13709 0.00013 0.00048 0.00426 0.00478 -3.13231 Item Value Threshold Converged? Maximum Force 0.003992 0.000450 NO RMS Force 0.000847 0.000300 NO Maximum Displacement 0.586879 0.001800 NO RMS Displacement 0.186438 0.001200 NO Predicted change in Energy=-1.379291D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.099036 0.058440 0.026706 2 1 0 -0.096831 0.090173 1.110658 3 1 0 0.936360 0.091248 -0.302051 4 6 0 -0.727246 -1.286538 -0.432822 5 1 0 -0.771085 -1.298762 -1.518789 6 1 0 -1.746093 -1.338904 -0.066046 7 6 0 -0.856406 1.229710 -0.540379 8 1 0 -0.776295 1.359014 -1.606822 9 6 0 0.077918 -2.456863 0.063312 10 1 0 1.059890 -2.565844 -0.364180 11 6 0 -1.594368 2.058173 0.165168 12 1 0 -2.132147 2.870346 -0.286342 13 1 0 -1.690229 1.969259 1.232529 14 6 0 -0.327127 -3.305783 0.989476 15 1 0 0.294581 -4.109379 1.335040 16 1 0 -1.303083 -3.234918 1.433818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084418 0.000000 3 H 1.086831 1.750208 0.000000 4 C 1.553956 2.162195 2.164019 0.000000 5 H 2.163840 3.049222 2.515541 1.086920 0.000000 6 H 2.161937 2.479306 3.049030 1.084120 1.750061 7 C 1.505678 2.145092 2.137032 2.521855 2.712515 8 H 2.195128 3.075114 2.498569 2.894758 2.659239 9 C 2.521785 2.759504 2.713536 1.504693 2.136597 10 H 2.895301 3.250781 2.660688 2.198907 2.508204 11 C 2.500824 2.647563 3.239085 3.506648 3.844804 12 H 3.484014 3.717994 4.139972 4.390317 4.555533 13 H 2.763536 2.466725 3.575029 3.781658 4.369730 14 C 3.506700 3.405912 3.847630 2.502075 3.242935 15 H 4.386045 4.223718 4.553813 3.483949 4.144823 16 H 3.778346 3.551860 4.369407 2.759007 3.570659 6 7 8 9 10 6 H 0.000000 7 C 2.759403 0.000000 8 H 3.254729 1.077237 0.000000 9 C 2.143265 3.850743 4.252052 0.000000 10 H 3.076980 4.255522 4.507799 1.076519 0.000000 11 C 3.408315 1.314814 2.073166 4.815855 5.357875 12 H 4.232653 2.093738 2.422009 5.778045 6.304548 13 H 3.554343 2.094134 3.044600 4.907542 5.538934 14 C 2.645034 4.815733 5.357504 1.320041 2.074538 15 H 3.715229 5.774759 6.301163 2.096437 2.419824 16 H 2.457787 4.902027 5.534185 2.095428 3.043697 11 12 13 14 15 11 C 0.000000 12 H 1.073636 0.000000 13 H 1.075340 1.820500 0.000000 14 C 5.572917 6.559754 5.453731 0.000000 15 H 6.555565 7.565346 6.395297 1.073174 0.000000 16 H 5.450791 6.396917 5.222437 1.074687 1.823998 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 0.546050 -0.316605 0.552297 2 1 0 0.421076 0.568787 1.165832 3 1 0 0.395581 -1.181014 1.193668 4 6 0 -0.546590 -0.317505 -0.552655 5 1 0 -0.393294 -1.180824 -1.194976 6 1 0 -0.424091 0.568709 -1.164973 7 6 0 1.924675 -0.357659 -0.051668 8 1 0 2.184270 -1.277719 -0.548195 9 6 0 -1.924730 -0.361987 0.049715 10 1 0 -2.186024 -1.275001 0.556691 11 6 0 2.786224 0.635113 -0.022135 12 1 0 3.753311 0.566197 -0.483315 13 1 0 2.568946 1.564553 0.473130 14 6 0 -2.786513 0.637566 0.022641 15 1 0 -3.748742 0.571463 0.493223 16 1 0 -2.565730 1.561311 -0.480253 --------------------------------------------------------------------- Rotational constants (GHZ): 11.9999786 1.4484381 1.3964050 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 213.7109127227 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) = -231.692452010 A.U. after 13 cycles Convg = 0.6686D-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 0.000864750 -0.001867775 0.001081171 2 1 -0.000656922 0.000417854 -0.000583086 3 1 -0.000281534 0.000328565 -0.000370087 4 6 -0.001163141 0.001678391 -0.001461098 5 1 0.000381813 -0.000203247 0.000124100 6 1 0.000589605 -0.000409029 0.000417859 7 6 0.001286301 0.000888492 -0.001126529 8 1 -0.000873858 -0.000129720 0.000112540 9 6 -0.001085473 -0.005019353 0.005165361 10 1 0.000308665 0.000390971 -0.000014708 11 6 -0.001298581 0.002205029 0.001826241 12 1 0.000327257 -0.000294462 -0.000708075 13 1 0.000241763 -0.000876867 -0.000471437 14 6 0.000949449 0.002576278 -0.003889653 15 1 0.000198076 -0.000160332 -0.000386147 16 1 0.000211830 0.000475204 0.000283547 ------------------------------------------------------------------- Cartesian Forces: Max 0.005165361 RMS 0.001489838 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005077448 RMS 0.000818569 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 Trust test= 8.63D-01 RLast= 8.47D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00191 0.00237 0.00242 0.01330 0.02128 Eigenvalues --- 0.02688 0.02728 0.04111 0.04226 0.04721 Eigenvalues --- 0.04761 0.05376 0.05605 0.08908 0.08959 Eigenvalues --- 0.12574 0.12801 0.15818 0.15999 0.16000 Eigenvalues --- 0.16004 0.16387 0.16487 0.20933 0.21937 Eigenvalues --- 0.22596 0.22742 0.27618 0.28677 0.28817 Eigenvalues --- 0.37004 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37248 0.37289 0.37509 Eigenvalues --- 0.54945 1.080951000.000001000.000001000.00000 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=-2.28722712D-04. Quartic linear search produced a step of 0.06872. Iteration 1 RMS(Cart)= 0.04721001 RMS(Int)= 0.00108813 Iteration 2 RMS(Cart)= 0.00146765 RMS(Int)= 0.00001718 Iteration 3 RMS(Cart)= 0.00000089 RMS(Int)= 0.00001717 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04925 -0.00057 0.00026 -0.00164 -0.00138 2.04788 R2 2.05381 -0.00015 0.00030 -0.00049 -0.00019 2.05363 R3 2.93655 0.00035 0.00007 0.00139 0.00146 2.93801 R4 2.84532 0.00169 -0.00155 0.00692 0.00538 2.85070 R5 2.05398 -0.00014 0.00036 -0.00058 -0.00022 2.05376 R6 2.04869 -0.00039 0.00018 -0.00102 -0.00084 2.04785 R7 2.84346 0.00204 -0.00194 0.00800 0.00606 2.84952 R8 2.03568 -0.00019 0.00024 -0.00056 -0.00032 2.03536 R9 2.48464 0.00141 -0.00029 0.00301 0.00272 2.48736 R10 2.03433 0.00025 0.00004 0.00069 0.00073 2.03506 R11 2.49452 -0.00508 0.00041 -0.00518 -0.00477 2.48975 R12 2.02888 -0.00009 0.00007 -0.00026 -0.00018 2.02869 R13 2.03210 -0.00042 0.00011 -0.00111 -0.00101 2.03109 R14 2.02800 0.00011 -0.00011 0.00029 0.00018 2.02818 R15 2.03086 -0.00004 -0.00011 -0.00005 -0.00016 2.03070 A1 1.87501 0.00046 -0.00052 0.00376 0.00323 1.87824 A2 1.89836 -0.00005 -0.00035 0.00202 0.00168 1.90004 A3 1.93342 -0.00082 0.00094 -0.00658 -0.00565 1.92777 A4 1.89844 -0.00034 0.00013 -0.00102 -0.00089 1.89755 A5 1.91962 -0.00057 0.00012 -0.00442 -0.00430 1.91532 A6 1.93752 0.00129 -0.00034 0.00628 0.00595 1.94347 A7 1.89810 -0.00032 -0.00005 -0.00081 -0.00085 1.89725 A8 1.89831 0.00002 -0.00040 0.00195 0.00155 1.89986 A9 1.93838 0.00101 -0.00013 0.00479 0.00467 1.94304 A10 1.87504 0.00039 -0.00063 0.00368 0.00304 1.87808 A11 1.92013 -0.00039 0.00049 -0.00372 -0.00323 1.91690 A12 1.93239 -0.00073 0.00068 -0.00580 -0.00513 1.92726 A13 2.01399 0.00047 -0.00136 0.00284 0.00141 2.01540 A14 2.17776 -0.00007 0.00121 -0.00034 0.00080 2.17856 A15 2.09133 -0.00040 0.00018 -0.00281 -0.00270 2.08863 A16 2.02184 -0.00052 0.00015 -0.00302 -0.00288 2.01896 A17 2.17407 0.00049 0.00051 0.00221 0.00270 2.17677 A18 2.08680 0.00003 -0.00067 0.00107 0.00040 2.08719 A19 2.13190 -0.00055 0.00051 -0.00335 -0.00287 2.12903 A20 2.13007 -0.00059 0.00072 -0.00375 -0.00305 2.12702 A21 2.02119 0.00114 -0.00123 0.00720 0.00595 2.02714 A22 2.12907 -0.00034 -0.00021 -0.00187 -0.00208 2.12698 A23 2.12509 -0.00001 -0.00027 0.00035 0.00007 2.12516 A24 2.02900 0.00035 0.00048 0.00156 0.00204 2.03104 D1 3.09689 -0.00005 -0.00162 0.00518 0.00356 3.10045 D2 1.05991 -0.00035 -0.00062 0.00017 -0.00044 1.05947 D3 -1.07090 -0.00010 -0.00111 0.00304 0.00192 -1.06898 D4 -1.14915 0.00028 -0.00236 0.01021 0.00785 -1.14130 D5 3.09706 -0.00002 -0.00136 0.00521 0.00385 3.10091 D6 0.96625 0.00023 -0.00186 0.00807 0.00621 0.97246 D7 0.96530 0.00017 -0.00234 0.00801 0.00566 0.97096 D8 -1.07168 -0.00013 -0.00134 0.00300 0.00166 -1.07002 D9 3.08070 0.00012 -0.00184 0.00587 0.00403 3.08472 D10 2.98102 0.00008 0.01595 0.06052 0.07650 3.05752 D11 -0.17674 -0.00015 0.01738 0.03779 0.05517 -0.12158 D12 0.91083 0.00038 0.01594 0.06274 0.07868 0.98951 D13 -2.24693 0.00015 0.01736 0.04001 0.05735 -2.18959 D14 -1.19111 0.00034 0.01592 0.06286 0.07880 -1.11232 D15 1.93431 0.00011 0.01735 0.04013 0.05746 1.99177 D16 -1.17945 0.00009 0.01676 0.03528 0.05205 -1.12740 D17 1.92884 0.00030 0.01648 0.04435 0.06083 1.98966 D18 0.92297 0.00009 0.01695 0.03492 0.05186 0.97483 D19 -2.25193 0.00030 0.01666 0.04399 0.06064 -2.19129 D20 2.99288 -0.00012 0.01690 0.03352 0.05043 3.04330 D21 -0.18202 0.00009 0.01661 0.04259 0.05921 -0.12282 D22 -3.12119 0.00012 -0.00132 0.01343 0.01209 -3.10910 D23 0.02961 -0.00022 -0.00112 0.00048 -0.00065 0.02896 D24 0.00356 -0.00011 0.00014 -0.01019 -0.01004 -0.00648 D25 -3.12882 -0.00045 0.00034 -0.02314 -0.02278 3.13158 D26 -3.10713 -0.00036 0.00020 -0.00981 -0.00962 -3.11675 D27 0.04375 -0.00059 0.00061 -0.01516 -0.01455 0.02920 D28 0.00000 -0.00015 -0.00008 -0.00050 -0.00057 -0.00058 D29 -3.13231 -0.00038 0.00033 -0.00584 -0.00551 -3.13782 Item Value Threshold Converged? Maximum Force 0.005077 0.000450 NO RMS Force 0.000819 0.000300 NO Maximum Displacement 0.157311 0.001800 NO RMS Displacement 0.047242 0.001200 NO Predicted change in Energy=-1.294714D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.109773 0.065220 0.028685 2 1 0 -0.110168 0.108019 1.111528 3 1 0 0.924614 0.108102 -0.301758 4 6 0 -0.721449 -1.291548 -0.420996 5 1 0 -0.758414 -1.314341 -1.506932 6 1 0 -1.740227 -1.354195 -0.056963 7 6 0 -0.876703 1.230598 -0.545210 8 1 0 -0.859541 1.312743 -1.619003 9 6 0 0.091594 -2.455149 0.087690 10 1 0 1.093850 -2.528752 -0.299345 11 6 0 -1.572681 2.094411 0.163282 12 1 0 -2.126219 2.891463 -0.295835 13 1 0 -1.621847 2.040009 1.235584 14 6 0 -0.332249 -3.338815 0.968226 15 1 0 0.294318 -4.137921 1.315711 16 1 0 -1.326305 -3.300472 1.374612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083689 0.000000 3 H 1.086732 1.751614 0.000000 4 C 1.554728 2.163581 2.163969 0.000000 5 H 2.163803 3.049535 2.511647 1.086804 0.000000 6 H 2.163436 2.482042 3.049527 1.083676 1.751558 7 C 1.508523 2.143021 2.136354 2.529971 2.723162 8 H 2.198486 3.077128 2.523787 2.869952 2.631417 9 C 2.529089 2.767451 2.723205 1.507902 2.137001 10 H 2.878368 3.223784 2.642281 2.200178 2.522686 11 C 2.505161 2.642701 3.224619 3.539872 3.882298 12 H 3.486978 3.713851 4.129735 4.414366 4.585459 13 H 2.764555 2.456246 3.546850 3.828086 4.417983 14 C 3.538317 3.456952 3.882499 2.504539 3.225913 15 H 4.414309 4.270048 4.587177 3.485653 4.128942 16 H 3.823527 3.628501 4.415341 2.761492 3.545492 6 7 8 9 10 6 H 0.000000 7 C 2.768612 0.000000 8 H 3.213742 1.077067 0.000000 9 C 2.142100 3.863015 4.244345 0.000000 10 H 3.077389 4.251616 4.507141 1.076908 0.000000 11 C 3.459691 1.316253 2.072707 4.845000 5.357056 12 H 4.269855 2.093311 2.418182 5.801038 6.304569 13 H 3.633911 2.093231 3.042810 4.945703 5.532142 14 C 2.640479 4.844218 5.348717 1.317517 2.072847 15 H 3.711164 5.801320 6.297117 2.093050 2.416006 16 H 2.451272 4.941503 5.519181 2.093127 3.042176 11 12 13 14 15 11 C 0.000000 12 H 1.073538 0.000000 13 H 1.074806 1.823351 0.000000 14 C 5.630857 6.605493 5.537715 0.000000 15 H 6.607249 7.607123 6.468765 1.073267 0.000000 16 H 5.534690 6.462996 5.350459 1.074602 1.825160 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 0.555924 -0.309564 0.543620 2 1 0 0.444253 0.576146 1.157971 3 1 0 0.417744 -1.175040 1.186150 4 6 0 -0.556622 -0.311604 -0.542390 5 1 0 -0.417026 -1.178576 -1.182715 6 1 0 -0.445689 0.572587 -1.159036 7 6 0 1.929987 -0.350393 -0.077610 8 1 0 2.157342 -1.239647 -0.641178 9 6 0 -1.929840 -0.350656 0.079313 10 1 0 -2.165455 -1.242740 0.634652 11 6 0 2.816086 0.620336 -0.006642 12 1 0 3.771627 0.554590 -0.491515 13 1 0 2.622728 1.526478 0.538084 14 6 0 -2.814757 0.622683 0.005926 15 1 0 -3.772478 0.555134 0.485624 16 1 0 -2.617716 1.526256 -0.541340 --------------------------------------------------------------------- Rotational constants (GHZ): 12.3115573 1.4260696 1.3802251 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 213.3045324668 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) = -231.692573019 A.U. after 11 cycles Convg = 0.1937D-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 0.000583582 -0.000700712 0.000274140 2 1 -0.000131970 0.000228924 -0.000057433 3 1 0.000040270 0.000066110 -0.000145414 4 6 -0.000382661 0.001359183 -0.000361806 5 1 0.000205892 -0.000211690 -0.000015624 6 1 0.000087422 -0.000203365 0.000114471 7 6 -0.001540344 -0.000814072 -0.000229559 8 1 0.000419889 0.000363510 0.000035389 9 6 -0.000264750 -0.001389814 0.001765951 10 1 0.000054297 0.000260722 -0.000069983 11 6 -0.000196717 -0.000013757 0.000406000 12 1 0.000507876 0.000062722 -0.000254475 13 1 0.000258228 -0.000148450 -0.000105634 14 6 0.000282946 0.001195421 -0.001412694 15 1 -0.000040265 -0.000177218 -0.000183718 16 1 0.000116303 0.000122486 0.000240388 ------------------------------------------------------------------- Cartesian Forces: Max 0.001765951 RMS 0.000580287 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001786822 RMS 0.000305713 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 Trust test= 9.35D-01 RLast= 2.20D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00188 0.00238 0.00242 0.01676 0.02092 Eigenvalues --- 0.02691 0.02919 0.04085 0.04191 0.04529 Eigenvalues --- 0.04727 0.05349 0.05494 0.08697 0.08991 Eigenvalues --- 0.12519 0.12833 0.15383 0.15917 0.15997 Eigenvalues --- 0.16008 0.16046 0.16451 0.20839 0.21940 Eigenvalues --- 0.22494 0.23081 0.26721 0.28796 0.30093 Eigenvalues --- 0.37007 0.37186 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37252 0.37293 0.37449 Eigenvalues --- 0.55422 1.017081000.000001000.000001000.00000 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=-7.38769716D-05. Quartic linear search produced a step of -0.00398. Iteration 1 RMS(Cart)= 0.01748878 RMS(Int)= 0.00014268 Iteration 2 RMS(Cart)= 0.00025520 RMS(Int)= 0.00002561 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00002561 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04788 -0.00005 0.00001 -0.00053 -0.00052 2.04735 R2 2.05363 0.00009 0.00000 0.00013 0.00013 2.05376 R3 2.93801 -0.00088 -0.00001 -0.00251 -0.00252 2.93549 R4 2.85070 -0.00009 -0.00002 0.00191 0.00189 2.85259 R5 2.05376 0.00001 0.00000 -0.00022 -0.00022 2.05354 R6 2.04785 -0.00003 0.00000 -0.00019 -0.00019 2.04766 R7 2.84952 0.00019 -0.00002 0.00267 0.00264 2.85216 R8 2.03536 0.00000 0.00000 -0.00007 -0.00007 2.03529 R9 2.48736 -0.00034 -0.00001 0.00043 0.00042 2.48778 R10 2.03506 0.00006 0.00000 0.00037 0.00037 2.03543 R11 2.48975 -0.00179 0.00002 -0.00276 -0.00274 2.48700 R12 2.02869 -0.00011 0.00000 -0.00033 -0.00033 2.02836 R13 2.03109 -0.00011 0.00000 -0.00049 -0.00049 2.03060 R14 2.02818 0.00005 0.00000 0.00012 0.00012 2.02830 R15 2.03070 -0.00001 0.00000 -0.00002 -0.00002 2.03069 A1 1.87824 0.00002 -0.00001 0.00177 0.00175 1.87999 A2 1.90004 0.00025 -0.00001 0.00219 0.00219 1.90223 A3 1.92777 -0.00010 0.00002 -0.00344 -0.00341 1.92436 A4 1.89755 0.00009 0.00000 0.00005 0.00005 1.89760 A5 1.91532 0.00007 0.00002 -0.00121 -0.00119 1.91413 A6 1.94347 -0.00031 -0.00002 0.00074 0.00072 1.94420 A7 1.89725 0.00012 0.00000 0.00058 0.00058 1.89783 A8 1.89986 0.00018 -0.00001 0.00251 0.00250 1.90236 A9 1.94304 -0.00011 -0.00002 0.00106 0.00105 1.94409 A10 1.87808 0.00006 -0.00001 0.00224 0.00222 1.88029 A11 1.91690 -0.00012 0.00001 -0.00401 -0.00400 1.91290 A12 1.92726 -0.00011 0.00002 -0.00224 -0.00222 1.92504 A13 2.01540 0.00021 -0.00001 0.00150 0.00138 2.01677 A14 2.17856 -0.00029 0.00000 -0.00056 -0.00068 2.17788 A15 2.08863 0.00009 0.00001 -0.00002 -0.00013 2.08850 A16 2.01896 -0.00025 0.00001 -0.00220 -0.00220 2.01677 A17 2.17677 0.00001 -0.00001 0.00058 0.00056 2.17733 A18 2.08719 0.00024 0.00000 0.00178 0.00177 2.08896 A19 2.12903 -0.00030 0.00001 -0.00246 -0.00248 2.12655 A20 2.12702 -0.00013 0.00001 -0.00146 -0.00147 2.12555 A21 2.02714 0.00043 -0.00002 0.00396 0.00391 2.03105 A22 2.12698 -0.00006 0.00001 -0.00081 -0.00081 2.12618 A23 2.12516 0.00009 0.00000 0.00084 0.00084 2.12600 A24 2.03104 -0.00002 -0.00001 -0.00002 -0.00003 2.03101 D1 3.10045 0.00002 -0.00001 0.00492 0.00490 3.10535 D2 1.05947 -0.00022 0.00000 0.00054 0.00054 1.06001 D3 -1.06898 -0.00013 -0.00001 0.00097 0.00097 -1.06801 D4 -1.14130 0.00023 -0.00003 0.00827 0.00824 -1.13306 D5 3.10091 -0.00001 -0.00002 0.00389 0.00388 3.10478 D6 0.97246 0.00008 -0.00002 0.00432 0.00430 0.97676 D7 0.97096 0.00018 -0.00002 0.00726 0.00724 0.97821 D8 -1.07002 -0.00006 -0.00001 0.00289 0.00288 -1.06714 D9 3.08472 0.00003 -0.00002 0.00332 0.00330 3.08803 D10 3.05752 -0.00026 -0.00030 -0.00026 -0.00057 3.05695 D11 -0.12158 0.00023 -0.00022 0.02854 0.02833 -0.09325 D12 0.98951 -0.00027 -0.00031 0.00041 0.00009 0.98961 D13 -2.18959 0.00023 -0.00023 0.02921 0.02899 -2.16060 D14 -1.11232 -0.00023 -0.00031 0.00067 0.00036 -1.11196 D15 1.99177 0.00027 -0.00023 0.02948 0.02925 2.02102 D16 -1.12740 -0.00002 -0.00021 0.01807 0.01786 -1.10954 D17 1.98966 0.00011 -0.00024 0.02550 0.02525 2.01491 D18 0.97483 -0.00003 -0.00021 0.01681 0.01661 0.99144 D19 -2.19129 0.00010 -0.00024 0.02424 0.02400 -2.16730 D20 3.04330 -0.00009 -0.00020 0.01571 0.01551 3.05881 D21 -0.12282 0.00004 -0.00024 0.02314 0.02290 -0.09992 D22 -3.10910 -0.00063 -0.00005 -0.02691 -0.02695 -3.13605 D23 0.02896 -0.00016 0.00000 -0.01343 -0.01342 0.01553 D24 -0.00648 -0.00011 0.00004 0.00305 0.00308 -0.00340 D25 3.13158 0.00036 0.00009 0.01652 0.01661 -3.13500 D26 -3.11675 -0.00028 0.00004 -0.00948 -0.00945 -3.12619 D27 0.02920 -0.00031 0.00006 -0.01182 -0.01177 0.01743 D28 -0.00058 -0.00015 0.00000 -0.00183 -0.00183 -0.00240 D29 -3.13782 -0.00018 0.00002 -0.00418 -0.00415 3.14122 Item Value Threshold Converged? Maximum Force 0.001787 0.000450 NO RMS Force 0.000306 0.000300 NO Maximum Displacement 0.046333 0.001800 NO RMS Displacement 0.017500 0.001200 NO Predicted change in Energy=-3.723141D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.118611 0.065981 0.027999 2 1 0 -0.118641 0.115486 1.110280 3 1 0 0.914664 0.115113 -0.305268 4 6 0 -0.721513 -1.295131 -0.415759 5 1 0 -0.753611 -1.325316 -1.501554 6 1 0 -1.740345 -1.364535 -0.053404 7 6 0 -0.894097 1.225801 -0.548281 8 1 0 -0.880419 1.305968 -1.622234 9 6 0 0.097310 -2.453819 0.098982 10 1 0 1.105768 -2.512394 -0.274826 11 6 0 -1.568308 2.105466 0.162171 12 1 0 -2.108428 2.910754 -0.298143 13 1 0 -1.600219 2.061327 1.235338 14 6 0 -0.331413 -3.350959 0.961167 15 1 0 0.297070 -4.149550 1.306569 16 1 0 -1.330405 -3.324819 1.356239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083413 0.000000 3 H 1.086802 1.752569 0.000000 4 C 1.553395 2.163814 2.162885 0.000000 5 H 2.162976 3.049717 2.507803 1.086689 0.000000 6 H 2.164030 2.484864 3.049897 1.083576 1.752805 7 C 1.509524 2.141252 2.136423 2.530306 2.727025 8 H 2.200271 3.076392 2.524849 2.871681 2.637100 9 C 2.530030 2.769600 2.725967 1.509300 2.135252 10 H 2.870336 3.213013 2.634624 2.200125 2.524145 11 C 2.505817 2.638269 3.216388 3.551777 3.898971 12 H 3.486901 3.708967 4.117614 4.430219 4.607387 13 H 2.763012 2.448879 3.533533 3.842402 4.435839 14 C 3.548460 3.476169 3.894897 2.504902 3.216595 15 H 4.424730 4.289741 4.600739 3.485920 4.118955 16 H 3.837993 3.655758 4.431035 2.762311 3.535207 6 7 8 9 10 6 H 0.000000 7 C 2.769636 0.000000 8 H 3.214388 1.077028 0.000000 9 C 2.141667 3.865416 4.249063 0.000000 10 H 3.076844 4.248335 4.510027 1.077103 0.000000 11 C 3.480945 1.316477 2.072798 4.854415 5.354090 12 H 4.298079 2.091945 2.415898 5.813917 6.304137 13 H 3.662925 2.092369 3.042104 4.955749 5.524662 14 C 2.638243 4.851988 5.353723 1.316065 2.072766 15 H 3.709029 5.809798 6.302940 2.091334 2.415592 16 H 2.449052 4.952344 5.524308 2.092297 3.042260 11 12 13 14 15 11 C 0.000000 12 H 1.073364 0.000000 13 H 1.074548 1.825203 0.000000 14 C 5.651626 6.629684 5.565778 0.000000 15 H 6.626802 7.629510 6.494596 1.073331 0.000000 16 H 5.565104 6.498052 5.394255 1.074593 1.825191 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 0.559195 -0.304712 0.538662 2 1 0 0.454261 0.582359 1.151749 3 1 0 0.427630 -1.169723 1.183322 4 6 0 -0.560471 -0.310343 -0.538071 5 1 0 -0.429358 -1.182102 -1.173475 6 1 0 -0.455744 0.570456 -1.160457 7 6 0 1.929996 -0.344910 -0.092171 8 1 0 2.155970 -1.234229 -0.656119 9 6 0 -1.930973 -0.345419 0.093180 10 1 0 -2.155382 -1.228422 0.667721 11 6 0 2.826554 0.614884 -0.002215 12 1 0 3.787194 0.538577 -0.474928 13 1 0 2.639466 1.513638 0.556257 14 6 0 -2.825072 0.615707 -0.000905 15 1 0 -3.782358 0.547153 0.479662 16 1 0 -2.637052 1.511049 -0.564609 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4615801 1.4184179 1.3747946 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 213.2071488620 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) = -231.692595772 A.U. after 10 cycles Convg = 0.4897D-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 -0.000770143 -0.000386340 -0.000211663 2 1 0.000077929 -0.000040941 0.000147624 3 1 -0.000010733 0.000182704 -0.000060260 4 6 0.000351711 0.000205767 0.000294656 5 1 -0.000068288 -0.000006679 -0.000120960 6 1 -0.000028954 -0.000000051 -0.000056586 7 6 0.000593298 0.000473906 0.000224456 8 1 -0.000202839 -0.000223502 -0.000026715 9 6 -0.000113180 0.000259511 -0.000134498 10 1 -0.000050437 0.000051041 0.000008319 11 6 0.000658187 -0.000231027 -0.000197524 12 1 -0.000240295 -0.000151928 0.000024007 13 1 -0.000217802 -0.000071512 0.000013582 14 6 0.000056561 0.000063372 0.000051791 15 1 -0.000063333 -0.000095804 0.000025423 16 1 0.000028319 -0.000028518 0.000018350 ------------------------------------------------------------------- Cartesian Forces: Max 0.000770143 RMS 0.000234421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000492457 RMS 0.000140867 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 6 Trust test= 6.11D-01 RLast= 8.26D-02 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00194 0.00238 0.00243 0.01829 0.02063 Eigenvalues --- 0.02650 0.03577 0.04083 0.04202 0.04391 Eigenvalues --- 0.04728 0.05361 0.05478 0.08506 0.09016 Eigenvalues --- 0.12729 0.12836 0.15216 0.15892 0.16000 Eigenvalues --- 0.16017 0.16039 0.16481 0.20771 0.21972 Eigenvalues --- 0.22346 0.23085 0.26724 0.28791 0.30766 Eigenvalues --- 0.37028 0.37206 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37234 0.37291 0.37310 0.37417 Eigenvalues --- 0.55803 0.996781000.000001000.000001000.00000 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=-6.14323116D-06. Quartic linear search produced a step of -0.27751. Iteration 1 RMS(Cart)= 0.00552884 RMS(Int)= 0.00001676 Iteration 2 RMS(Cart)= 0.00002225 RMS(Int)= 0.00000454 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000454 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04735 0.00015 0.00014 0.00017 0.00032 2.04767 R2 2.05376 0.00002 -0.00004 0.00009 0.00005 2.05381 R3 2.93549 -0.00046 0.00070 -0.00222 -0.00153 2.93397 R4 2.85259 -0.00047 -0.00052 -0.00094 -0.00146 2.85112 R5 2.05354 0.00012 0.00006 0.00019 0.00025 2.05380 R6 2.04766 0.00001 0.00005 -0.00003 0.00002 2.04769 R7 2.85216 -0.00028 -0.00073 -0.00015 -0.00088 2.85128 R8 2.03529 0.00001 0.00002 0.00000 0.00002 2.03531 R9 2.48778 -0.00049 -0.00012 -0.00070 -0.00082 2.48696 R10 2.03543 -0.00005 -0.00010 -0.00002 -0.00012 2.03531 R11 2.48700 0.00010 0.00076 -0.00075 0.00001 2.48701 R12 2.02836 0.00000 0.00009 -0.00012 -0.00003 2.02834 R13 2.03060 0.00002 0.00014 -0.00009 0.00005 2.03065 R14 2.02830 0.00004 -0.00003 0.00012 0.00009 2.02839 R15 2.03069 -0.00002 0.00000 -0.00005 -0.00004 2.03064 A1 1.87999 -0.00002 -0.00049 0.00046 -0.00002 1.87997 A2 1.90223 -0.00004 -0.00061 0.00089 0.00028 1.90251 A3 1.92436 0.00010 0.00095 -0.00011 0.00084 1.92520 A4 1.89760 0.00014 -0.00001 0.00073 0.00072 1.89832 A5 1.91413 -0.00016 0.00033 -0.00162 -0.00129 1.91284 A6 1.94420 -0.00002 -0.00020 -0.00030 -0.00050 1.94369 A7 1.89783 0.00006 -0.00016 0.00062 0.00046 1.89829 A8 1.90236 0.00003 -0.00069 0.00082 0.00012 1.90248 A9 1.94409 -0.00013 -0.00029 -0.00038 -0.00067 1.94342 A10 1.88029 -0.00006 -0.00062 0.00029 -0.00032 1.87997 A11 1.91290 0.00005 0.00111 -0.00082 0.00029 1.91318 A12 1.92504 0.00005 0.00062 -0.00048 0.00014 1.92518 A13 2.01677 0.00000 -0.00038 0.00033 -0.00003 2.01674 A14 2.17788 -0.00014 0.00019 -0.00089 -0.00069 2.17719 A15 2.08850 0.00014 0.00004 0.00055 0.00061 2.08911 A16 2.01677 -0.00006 0.00061 -0.00088 -0.00026 2.01650 A17 2.17733 0.00003 -0.00015 0.00014 -0.00001 2.17732 A18 2.08896 0.00003 -0.00049 0.00076 0.00028 2.08924 A19 2.12655 0.00001 0.00069 -0.00071 -0.00003 2.12652 A20 2.12555 0.00007 0.00041 -0.00007 0.00033 2.12588 A21 2.03105 -0.00007 -0.00109 0.00083 -0.00026 2.03079 A22 2.12618 0.00010 0.00022 0.00025 0.00048 2.12665 A23 2.12600 -0.00001 -0.00023 0.00020 -0.00003 2.12597 A24 2.03101 -0.00009 0.00001 -0.00045 -0.00045 2.03056 D1 3.10535 0.00001 -0.00136 0.00200 0.00064 3.10600 D2 1.06001 0.00002 -0.00015 0.00085 0.00070 1.06071 D3 -1.06801 0.00002 -0.00027 0.00115 0.00088 -1.06713 D4 -1.13306 0.00004 -0.00229 0.00346 0.00118 -1.13188 D5 3.10478 0.00006 -0.00108 0.00231 0.00123 3.10602 D6 0.97676 0.00006 -0.00119 0.00261 0.00141 0.97817 D7 0.97821 -0.00008 -0.00201 0.00174 -0.00027 0.97793 D8 -1.06714 -0.00006 -0.00080 0.00058 -0.00022 -1.06735 D9 3.08803 -0.00006 -0.00092 0.00088 -0.00004 3.08799 D10 3.05695 0.00009 0.00016 -0.00040 -0.00024 3.05671 D11 -0.09325 -0.00015 -0.00786 -0.00169 -0.00955 -0.10281 D12 0.98961 0.00015 -0.00003 0.00010 0.00007 0.98968 D13 -2.16060 -0.00009 -0.00804 -0.00120 -0.00924 -2.16984 D14 -1.11196 0.00010 -0.00010 0.00045 0.00035 -1.11161 D15 2.02102 -0.00015 -0.00812 -0.00085 -0.00896 2.01206 D16 -1.10954 -0.00002 -0.00496 0.00067 -0.00429 -1.11383 D17 2.01491 -0.00003 -0.00701 0.00279 -0.00421 2.01070 D18 0.99144 0.00000 -0.00461 0.00065 -0.00396 0.98748 D19 -2.16730 0.00000 -0.00666 0.00278 -0.00388 -2.17118 D20 3.05881 -0.00001 -0.00430 0.00021 -0.00409 3.05472 D21 -0.09992 -0.00001 -0.00635 0.00234 -0.00402 -0.10393 D22 -3.13605 0.00037 0.00748 0.00255 0.01003 -3.12602 D23 0.01553 -0.00006 0.00372 -0.00329 0.00043 0.01596 D24 -0.00340 0.00012 -0.00085 0.00121 0.00036 -0.00304 D25 -3.13500 -0.00032 -0.00461 -0.00464 -0.00925 3.13894 D26 -3.12619 -0.00004 0.00262 -0.00365 -0.00103 -3.12723 D27 0.01743 0.00000 0.00327 -0.00350 -0.00023 0.01719 D28 -0.00240 -0.00005 0.00051 -0.00146 -0.00096 -0.00336 D29 3.14122 -0.00001 0.00115 -0.00131 -0.00016 3.14106 Item Value Threshold Converged? Maximum Force 0.000492 0.000450 NO RMS Force 0.000141 0.000300 YES Maximum Displacement 0.018559 0.001800 NO RMS Displacement 0.005532 0.001200 NO Predicted change in Energy=-7.011633D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.115387 0.065906 0.027604 2 1 0 -0.114064 0.114630 1.110087 3 1 0 0.917566 0.114294 -0.306861 4 6 0 -0.721089 -1.292885 -0.416628 5 1 0 -0.753979 -1.322661 -1.502545 6 1 0 -1.739935 -1.360480 -0.053931 7 6 0 -0.888524 1.226718 -0.547810 8 1 0 -0.875225 1.306993 -1.621771 9 6 0 0.095710 -2.452698 0.097427 10 1 0 1.102541 -2.514938 -0.279974 11 6 0 -1.568409 2.101072 0.162988 12 1 0 -2.114398 2.902646 -0.296851 13 1 0 -1.606839 2.051506 1.235729 14 6 0 -0.332764 -3.346775 0.962918 15 1 0 0.293800 -4.147358 1.307342 16 1 0 -1.330201 -3.316600 1.361552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083580 0.000000 3 H 1.086830 1.752713 0.000000 4 C 1.552588 2.163432 2.162727 0.000000 5 H 2.162701 3.049777 2.507700 1.086823 0.000000 6 H 2.163418 2.484822 3.049793 1.083589 1.752718 7 C 1.508749 2.141296 2.134831 2.528565 2.725611 8 H 2.199565 3.076385 2.523018 2.869755 2.635146 9 C 2.528400 2.767789 2.725498 1.508834 2.135151 10 H 2.870315 3.213569 2.635867 2.199480 2.522473 11 C 2.504296 2.637814 3.216848 3.545821 3.893487 12 H 3.485457 3.708618 4.119201 4.422458 4.599745 13 H 2.761630 2.448602 3.536240 3.834030 4.428376 14 C 3.545202 3.471428 3.892898 2.504478 3.217603 15 H 4.422302 4.286001 4.599609 3.485697 4.119735 16 H 3.833606 3.649049 4.427989 2.761949 3.537071 6 7 8 9 10 6 H 0.000000 7 C 2.768106 0.000000 8 H 3.212671 1.077039 0.000000 9 C 2.141364 3.863049 4.246603 0.000000 10 H 3.076286 4.246888 4.507675 1.077039 0.000000 11 C 3.472580 1.316044 2.072782 4.848753 5.351423 12 H 4.286429 2.091527 2.416003 5.806871 6.300730 13 H 3.650011 2.092191 3.042180 4.947955 5.521820 14 C 2.638083 4.848505 5.350929 1.316069 2.072880 15 H 3.708885 5.806906 6.300497 2.091651 2.416283 16 H 2.449056 4.947977 5.521307 2.092262 3.042285 11 12 13 14 15 11 C 0.000000 12 H 1.073349 0.000000 13 H 1.074573 1.825064 0.000000 14 C 5.643203 6.619404 5.553299 0.000000 15 H 6.619686 7.620722 6.484093 1.073379 0.000000 16 H 5.553779 6.484157 5.376701 1.074570 1.824959 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 0.558319 -0.307965 0.539369 2 1 0 0.452023 0.576601 1.156127 3 1 0 0.426578 -1.175761 1.180286 4 6 0 -0.558450 -0.309502 -0.539221 5 1 0 -0.426475 -1.178931 -1.177859 6 1 0 -0.452330 0.573487 -1.158279 7 6 0 1.929440 -0.346439 -0.089018 8 1 0 2.155887 -1.233754 -0.655945 9 6 0 -1.929474 -0.346341 0.089680 10 1 0 -2.156249 -1.233128 0.657303 11 6 0 2.821742 0.616975 -0.001831 12 1 0 3.780026 0.546226 -0.480124 13 1 0 2.630611 1.517420 0.552583 14 6 0 -2.821460 0.617298 0.001369 15 1 0 -3.780077 0.547287 0.479170 16 1 0 -2.630699 1.516391 -0.555357 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4199688 1.4218875 1.3774919 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 213.3001736905 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) = -231.692601931 A.U. after 9 cycles Convg = 0.9022D-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 -0.000106275 -0.000048648 -0.000134782 2 1 0.000041390 -0.000015201 0.000013528 3 1 0.000052725 -0.000031105 0.000042710 4 6 0.000155440 0.000067699 0.000142248 5 1 -0.000039069 -0.000006549 -0.000027696 6 1 -0.000025289 0.000016927 -0.000033920 7 6 0.000029414 -0.000001524 0.000001584 8 1 0.000049824 0.000010426 0.000006543 9 6 -0.000048418 -0.000026018 -0.000118464 10 1 0.000000941 0.000006357 0.000020072 11 6 -0.000206685 -0.000078056 -0.000036481 12 1 0.000010058 0.000070418 0.000045473 13 1 0.000062245 0.000086280 0.000009902 14 6 0.000051039 -0.000026111 0.000036152 15 1 -0.000018369 -0.000009071 0.000030880 16 1 -0.000008972 -0.000015824 0.000002250 ------------------------------------------------------------------- Cartesian Forces: Max 0.000206685 RMS 0.000062735 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000131876 RMS 0.000037429 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 6 7 Trust test= 8.78D-01 RLast= 2.37D-02 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00200 0.00237 0.00243 0.01764 0.02109 Eigenvalues --- 0.02714 0.03918 0.04169 0.04379 0.04516 Eigenvalues --- 0.04727 0.05355 0.05590 0.08553 0.09049 Eigenvalues --- 0.12685 0.12848 0.15439 0.15913 0.15983 Eigenvalues --- 0.16013 0.16044 0.16362 0.20862 0.22006 Eigenvalues --- 0.22246 0.23073 0.26648 0.28836 0.30543 Eigenvalues --- 0.36982 0.37208 0.37225 0.37230 0.37230 Eigenvalues --- 0.37230 0.37234 0.37273 0.37324 0.37401 Eigenvalues --- 0.56682 1.004631000.000001000.000001000.00000 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=-7.17841216D-07. Quartic linear search produced a step of -0.10865. Iteration 1 RMS(Cart)= 0.00124865 RMS(Int)= 0.00000101 Iteration 2 RMS(Cart)= 0.00000148 RMS(Int)= 0.00000028 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04767 0.00001 -0.00003 0.00008 0.00005 2.04772 R2 2.05381 0.00004 -0.00001 0.00007 0.00007 2.05388 R3 2.93397 -0.00005 0.00017 -0.00031 -0.00014 2.93382 R4 2.85112 0.00009 0.00016 -0.00001 0.00015 2.85127 R5 2.05380 0.00003 -0.00003 0.00011 0.00008 2.05388 R6 2.04769 0.00001 0.00000 0.00002 0.00001 2.04770 R7 2.85128 0.00003 0.00010 -0.00005 0.00004 2.85133 R8 2.03531 -0.00001 0.00000 -0.00002 -0.00002 2.03529 R9 2.48696 0.00013 0.00009 0.00006 0.00015 2.48711 R10 2.03531 -0.00001 0.00001 -0.00004 -0.00003 2.03528 R11 2.48701 0.00007 0.00000 0.00009 0.00009 2.48710 R12 2.02834 0.00003 0.00000 0.00006 0.00007 2.02840 R13 2.03065 0.00000 -0.00001 0.00002 0.00001 2.03066 R14 2.02839 0.00001 -0.00001 0.00003 0.00002 2.02842 R15 2.03064 0.00001 0.00000 0.00001 0.00002 2.03066 A1 1.87997 -0.00002 0.00000 -0.00041 -0.00041 1.87956 A2 1.90251 -0.00002 -0.00003 -0.00019 -0.00022 1.90229 A3 1.92520 0.00000 -0.00009 0.00025 0.00016 1.92535 A4 1.89832 -0.00002 -0.00008 0.00010 0.00002 1.89834 A5 1.91284 0.00002 0.00014 0.00016 0.00030 1.91314 A6 1.94369 0.00003 0.00005 0.00007 0.00013 1.94382 A7 1.89829 -0.00001 -0.00005 0.00008 0.00003 1.89832 A8 1.90248 -0.00003 -0.00001 -0.00017 -0.00018 1.90230 A9 1.94342 0.00007 0.00007 0.00021 0.00028 1.94370 A10 1.87997 -0.00001 0.00003 -0.00045 -0.00042 1.87956 A11 1.91318 -0.00002 -0.00003 0.00018 0.00015 1.91333 A12 1.92518 0.00000 -0.00001 0.00013 0.00011 1.92529 A13 2.01674 -0.00006 0.00000 -0.00021 -0.00021 2.01654 A14 2.17719 0.00007 0.00007 0.00013 0.00020 2.17740 A15 2.08911 -0.00002 -0.00007 0.00006 0.00000 2.08911 A16 2.01650 -0.00001 0.00003 -0.00004 -0.00002 2.01649 A17 2.17732 0.00004 0.00000 0.00012 0.00012 2.17744 A18 2.08924 -0.00002 -0.00003 -0.00009 -0.00012 2.08912 A19 2.12652 0.00006 0.00000 0.00033 0.00033 2.12685 A20 2.12588 0.00000 -0.00004 0.00007 0.00003 2.12591 A21 2.03079 -0.00006 0.00003 -0.00039 -0.00036 2.03042 A22 2.12665 0.00004 -0.00005 0.00029 0.00023 2.12689 A23 2.12597 -0.00001 0.00000 -0.00007 -0.00007 2.12590 A24 2.03056 -0.00003 0.00005 -0.00022 -0.00017 2.03039 D1 3.10600 0.00000 -0.00007 -0.00024 -0.00031 3.10569 D2 1.06071 0.00004 -0.00008 0.00035 0.00027 1.06098 D3 -1.06713 0.00001 -0.00010 0.00017 0.00007 -1.06706 D4 -1.13188 -0.00005 -0.00013 -0.00078 -0.00091 -1.13279 D5 3.10602 -0.00001 -0.00013 -0.00019 -0.00032 3.10570 D6 0.97817 -0.00003 -0.00015 -0.00037 -0.00052 0.97765 D7 0.97793 -0.00001 0.00003 -0.00047 -0.00044 0.97750 D8 -1.06735 0.00003 0.00002 0.00012 0.00015 -1.06721 D9 3.08799 0.00000 0.00000 -0.00006 -0.00005 3.08793 D10 3.05671 -0.00001 0.00003 -0.00209 -0.00206 3.05465 D11 -0.10281 0.00000 0.00104 -0.00362 -0.00258 -0.10539 D12 0.98968 0.00000 -0.00001 -0.00184 -0.00184 0.98783 D13 -2.16984 0.00001 0.00100 -0.00337 -0.00236 -2.17220 D14 -1.11161 -0.00002 -0.00004 -0.00211 -0.00215 -1.11376 D15 2.01206 0.00000 0.00097 -0.00364 -0.00267 2.00939 D16 -1.11383 0.00001 0.00047 -0.00123 -0.00076 -1.11459 D17 2.01070 -0.00002 0.00046 -0.00221 -0.00175 2.00895 D18 0.98748 0.00003 0.00043 -0.00087 -0.00044 0.98704 D19 -2.17118 0.00001 0.00042 -0.00186 -0.00143 -2.17261 D20 3.05472 0.00000 0.00044 -0.00124 -0.00080 3.05393 D21 -0.10393 -0.00003 0.00044 -0.00222 -0.00179 -0.10572 D22 -3.12602 -0.00005 -0.00109 0.00054 -0.00055 -3.12657 D23 0.01596 0.00008 -0.00005 0.00261 0.00257 0.01853 D24 -0.00304 -0.00004 -0.00004 -0.00105 -0.00109 -0.00413 D25 3.13894 0.00009 0.00100 0.00102 0.00203 3.14097 D26 -3.12723 0.00002 0.00011 0.00066 0.00077 -3.12645 D27 0.01719 0.00002 0.00003 0.00081 0.00084 0.01803 D28 -0.00336 0.00000 0.00010 -0.00036 -0.00026 -0.00362 D29 3.14106 0.00000 0.00002 -0.00021 -0.00019 3.14087 Item Value Threshold Converged? Maximum Force 0.000132 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.004519 0.001800 NO RMS Displacement 0.001249 0.001200 NO Predicted change in Energy=-4.515122D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.114977 0.065784 0.027386 2 1 0 -0.113450 0.114119 1.109911 3 1 0 0.918115 0.113772 -0.306824 4 6 0 -0.721061 -1.292740 -0.416876 5 1 0 -0.754559 -1.322243 -1.502825 6 1 0 -1.739904 -1.359876 -0.054066 7 6 0 -0.887833 1.227034 -0.547722 8 1 0 -0.872834 1.308515 -1.621560 9 6 0 0.095314 -2.453102 0.096683 10 1 0 1.101779 -2.516111 -0.281517 11 6 0 -1.569758 2.100012 0.162956 12 1 0 -2.115058 2.902300 -0.296539 13 1 0 -1.608439 2.050333 1.235689 14 6 0 -0.332633 -3.346256 0.963459 15 1 0 0.293757 -4.146924 1.308036 16 1 0 -1.329657 -3.315243 1.363087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083604 0.000000 3 H 1.086867 1.752502 0.000000 4 C 1.552512 2.163220 2.162704 0.000000 5 H 2.162691 3.049680 2.508066 1.086867 0.000000 6 H 2.163222 2.484523 3.049687 1.083595 1.752491 7 C 1.508826 2.141494 2.135142 2.528675 2.725582 8 H 2.199488 3.076390 2.522586 2.870684 2.636090 9 C 2.528599 2.767822 2.725558 1.508857 2.135311 10 H 2.870906 3.214182 2.636410 2.199478 2.522480 11 C 2.504566 2.638433 3.217973 3.545033 3.892455 12 H 3.485839 3.709244 4.120210 4.422225 4.599222 13 H 2.762039 2.449436 3.537384 3.833347 4.427509 14 C 3.544802 3.470401 3.892272 2.504621 3.218261 15 H 4.421995 4.285039 4.599036 3.485906 4.120526 16 H 3.832870 3.647435 4.427101 2.762096 3.537830 6 7 8 9 10 6 H 0.000000 7 C 2.768000 0.000000 8 H 3.213900 1.077028 0.000000 9 C 2.141470 3.863320 4.247285 0.000000 10 H 3.076325 4.247417 4.508056 1.077023 0.000000 11 C 3.470861 1.316122 2.072840 4.848475 5.351940 12 H 4.285519 2.091815 2.416392 5.806953 6.301384 13 H 3.648325 2.092283 3.042249 4.947832 5.522645 14 C 2.638460 4.848391 5.351731 1.316116 2.072835 15 H 3.709277 5.806843 6.301212 2.091839 2.416430 16 H 2.449507 4.947594 5.522313 2.092273 3.042239 11 12 13 14 15 11 C 0.000000 12 H 1.073384 0.000000 13 H 1.074579 1.824892 0.000000 14 C 5.642085 6.618843 5.552023 0.000000 15 H 6.618770 7.620276 6.483022 1.073391 0.000000 16 H 5.551843 6.482982 5.374324 1.074579 1.824883 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 0.558112 -0.308673 0.539528 2 1 0 0.451340 0.575468 1.156855 3 1 0 0.425820 -1.176694 1.180089 4 6 0 -0.558183 -0.309379 -0.539444 5 1 0 -0.425753 -1.178132 -1.178983 6 1 0 -0.451538 0.574041 -1.157808 7 6 0 1.929626 -0.346745 -0.088211 8 1 0 2.156892 -1.234636 -0.653888 9 6 0 -1.929650 -0.346694 0.088517 10 1 0 -2.157065 -1.234230 0.654679 11 6 0 2.821078 0.617686 -0.002406 12 1 0 3.779906 0.547058 -0.479704 13 1 0 2.629850 1.517962 0.552260 14 6 0 -2.821005 0.617757 0.002015 15 1 0 -3.779748 0.547728 0.479589 16 1 0 -2.629577 1.517725 -0.553082 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4097950 1.4222035 1.3776220 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 213.2973461603 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) = -231.692602346 A.U. after 8 cycles Convg = 0.7478D-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 -0.000001438 -0.000017610 -0.000022248 2 1 0.000008807 0.000007263 0.000006909 3 1 0.000014054 -0.000004381 0.000010191 4 6 0.000024839 0.000027941 0.000027992 5 1 -0.000003780 -0.000015183 -0.000003800 6 1 -0.000018069 -0.000001426 -0.000004437 7 6 -0.000063279 -0.000024809 0.000010710 8 1 0.000015522 0.000005811 -0.000003405 9 6 -0.000001256 0.000003305 -0.000010245 10 1 0.000007622 -0.000000393 -0.000003935 11 6 0.000055047 0.000024371 -0.000017033 12 1 -0.000012186 -0.000005488 0.000006998 13 1 -0.000019156 -0.000004876 0.000005694 14 6 0.000006508 0.000008261 -0.000007430 15 1 -0.000006799 0.000003239 -0.000001910 16 1 -0.000006435 -0.000006025 0.000005949 ------------------------------------------------------------------- Cartesian Forces: Max 0.000063279 RMS 0.000017206 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000021758 RMS 0.000007770 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 6 7 8 Trust test= 9.19D-01 RLast= 7.60D-03 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00196 0.00234 0.00244 0.01937 0.02172 Eigenvalues --- 0.02802 0.04011 0.04170 0.04334 0.04694 Eigenvalues --- 0.04789 0.05257 0.05430 0.08548 0.09022 Eigenvalues --- 0.12679 0.12817 0.15130 0.15900 0.15952 Eigenvalues --- 0.16015 0.16041 0.16184 0.20772 0.21815 Eigenvalues --- 0.22362 0.23085 0.26029 0.28660 0.30648 Eigenvalues --- 0.36796 0.37190 0.37222 0.37230 0.37230 Eigenvalues --- 0.37233 0.37242 0.37282 0.37307 0.37479 Eigenvalues --- 0.56747 1.000371000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.81751180D-08. Quartic linear search produced a step of -0.07543. Iteration 1 RMS(Cart)= 0.00035668 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04772 0.00001 0.00000 0.00002 0.00002 2.04774 R2 2.05388 0.00001 -0.00001 0.00004 0.00003 2.05391 R3 2.93382 -0.00002 0.00001 -0.00008 -0.00007 2.93375 R4 2.85127 0.00001 -0.00001 0.00005 0.00004 2.85131 R5 2.05388 0.00000 -0.00001 0.00003 0.00002 2.05390 R6 2.04770 0.00002 0.00000 0.00004 0.00004 2.04774 R7 2.85133 -0.00001 0.00000 -0.00002 -0.00003 2.85130 R8 2.03529 0.00000 0.00000 0.00001 0.00001 2.03530 R9 2.48711 -0.00001 -0.00001 0.00002 0.00001 2.48712 R10 2.03528 0.00001 0.00000 0.00002 0.00002 2.03530 R11 2.48710 0.00000 -0.00001 0.00001 0.00000 2.48710 R12 2.02840 0.00000 -0.00001 0.00001 0.00000 2.02841 R13 2.03066 0.00001 0.00000 0.00002 0.00002 2.03068 R14 2.02842 -0.00001 0.00000 -0.00001 -0.00001 2.02840 R15 2.03066 0.00001 0.00000 0.00002 0.00002 2.03068 A1 1.87956 -0.00001 0.00003 -0.00016 -0.00013 1.87944 A2 1.90229 0.00001 0.00002 0.00001 0.00003 1.90232 A3 1.92535 0.00000 -0.00001 -0.00001 -0.00002 1.92534 A4 1.89834 0.00000 0.00000 0.00003 0.00003 1.89837 A5 1.91314 0.00001 -0.00002 0.00012 0.00010 1.91323 A6 1.94382 -0.00001 -0.00001 0.00000 -0.00001 1.94381 A7 1.89832 0.00001 0.00000 0.00006 0.00006 1.89838 A8 1.90230 0.00000 0.00001 0.00003 0.00004 1.90234 A9 1.94370 0.00000 -0.00002 0.00010 0.00008 1.94378 A10 1.87956 0.00000 0.00003 -0.00014 -0.00011 1.87945 A11 1.91333 -0.00001 -0.00001 -0.00012 -0.00013 1.91320 A12 1.92529 0.00000 -0.00001 0.00007 0.00006 1.92535 A13 2.01654 -0.00001 0.00002 -0.00007 -0.00006 2.01648 A14 2.17740 0.00001 -0.00002 0.00008 0.00006 2.17746 A15 2.08911 0.00000 0.00000 0.00001 0.00001 2.08912 A16 2.01649 0.00000 0.00000 0.00000 0.00000 2.01649 A17 2.17744 -0.00001 -0.00001 0.00000 -0.00001 2.17744 A18 2.08912 0.00000 0.00001 0.00000 0.00001 2.08912 A19 2.12685 0.00001 -0.00002 0.00008 0.00006 2.12691 A20 2.12591 0.00000 0.00000 0.00003 0.00002 2.12593 A21 2.03042 -0.00001 0.00003 -0.00011 -0.00008 2.03034 A22 2.12689 0.00000 -0.00002 0.00003 0.00001 2.12690 A23 2.12590 0.00001 0.00001 0.00003 0.00004 2.12593 A24 2.03039 -0.00001 0.00001 -0.00006 -0.00005 2.03034 D1 3.10569 0.00000 0.00002 -0.00031 -0.00028 3.10540 D2 1.06098 0.00000 -0.00002 -0.00019 -0.00021 1.06078 D3 -1.06706 -0.00001 -0.00001 -0.00035 -0.00036 -1.06742 D4 -1.13279 0.00000 0.00007 -0.00047 -0.00040 -1.13319 D5 3.10570 0.00000 0.00002 -0.00035 -0.00033 3.10537 D6 0.97765 -0.00001 0.00004 -0.00051 -0.00047 0.97718 D7 0.97750 0.00000 0.00003 -0.00031 -0.00027 0.97722 D8 -1.06721 0.00000 -0.00001 -0.00019 -0.00020 -1.06740 D9 3.08793 0.00000 0.00000 -0.00035 -0.00035 3.08759 D10 3.05465 -0.00001 0.00016 -0.00093 -0.00077 3.05388 D11 -0.10539 0.00000 0.00019 -0.00035 -0.00015 -0.10554 D12 0.98783 -0.00001 0.00014 -0.00080 -0.00066 0.98717 D13 -2.17220 0.00001 0.00018 -0.00022 -0.00004 -2.17225 D14 -1.11376 -0.00001 0.00016 -0.00092 -0.00075 -1.11452 D15 2.00939 0.00001 0.00020 -0.00034 -0.00013 2.00926 D16 -1.11459 0.00000 0.00006 0.00022 0.00028 -1.11431 D17 2.00895 0.00000 0.00013 0.00014 0.00028 2.00922 D18 0.98704 0.00001 0.00003 0.00029 0.00032 0.98736 D19 -2.17261 0.00001 0.00011 0.00021 0.00031 -2.17230 D20 3.05393 -0.00001 0.00006 0.00008 0.00014 3.05407 D21 -0.10572 0.00000 0.00013 0.00000 0.00013 -0.10559 D22 -3.12657 0.00000 0.00004 0.00000 0.00004 -3.12653 D23 0.01853 -0.00002 -0.00019 -0.00053 -0.00072 0.01781 D24 -0.00413 0.00002 0.00008 0.00060 0.00068 -0.00345 D25 3.14097 -0.00001 -0.00015 0.00007 -0.00008 3.14089 D26 -3.12645 0.00000 -0.00006 0.00004 -0.00001 -3.12647 D27 0.01803 0.00000 -0.00006 0.00009 0.00003 0.01806 D28 -0.00362 0.00000 0.00002 -0.00004 -0.00002 -0.00364 D29 3.14087 0.00000 0.00001 0.00001 0.00002 3.14089 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001199 0.001800 YES RMS Displacement 0.000357 0.001200 YES Predicted change in Energy=-3.186716D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0836 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0869 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5525 -DE/DX = 0.0 ! ! R4 R(1,7) 1.5088 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0869 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0836 -DE/DX = 0.0 ! ! R7 R(4,9) 1.5089 -DE/DX = 0.0 ! ! R8 R(7,8) 1.077 -DE/DX = 0.0 ! ! R9 R(7,11) 1.3161 -DE/DX = 0.0 ! ! R10 R(9,10) 1.077 -DE/DX = 0.0 ! ! R11 R(9,14) 1.3161 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0734 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0746 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0734 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0746 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.691 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.9931 -DE/DX = 0.0 ! ! A3 A(2,1,7) 110.3146 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.7668 -DE/DX = 0.0 ! ! A5 A(3,1,7) 109.6146 -DE/DX = 0.0 ! ! A6 A(4,1,7) 111.3727 -DE/DX = 0.0 ! ! A7 A(1,4,5) 108.7658 -DE/DX = 0.0 ! ! A8 A(1,4,6) 108.9937 -DE/DX = 0.0 ! ! A9 A(1,4,9) 111.3659 -DE/DX = 0.0 ! ! A10 A(5,4,6) 107.6906 -DE/DX = 0.0 ! ! A11 A(5,4,9) 109.6258 -DE/DX = 0.0 ! ! A12 A(6,4,9) 110.311 -DE/DX = 0.0 ! ! A13 A(1,7,8) 115.539 -DE/DX = 0.0 ! ! A14 A(1,7,11) 124.7556 -DE/DX = 0.0 ! ! A15 A(8,7,11) 119.6971 -DE/DX = 0.0 ! ! A16 A(4,9,10) 115.5362 -DE/DX = 0.0 ! ! A17 A(4,9,14) 124.7584 -DE/DX = 0.0 ! ! A18 A(10,9,14) 119.6975 -DE/DX = 0.0 ! ! A19 A(7,11,12) 121.8596 -DE/DX = 0.0 ! ! A20 A(7,11,13) 121.8055 -DE/DX = 0.0 ! ! A21 A(12,11,13) 116.3347 -DE/DX = 0.0 ! ! A22 A(9,14,15) 121.8618 -DE/DX = 0.0 ! ! A23 A(9,14,16) 121.805 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.333 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 177.9427 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 60.7899 -DE/DX = 0.0 ! ! D3 D(2,1,4,9) -61.138 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) -64.9039 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) 177.9433 -DE/DX = 0.0 ! ! D6 D(3,1,4,9) 56.0154 -DE/DX = 0.0 ! ! D7 D(7,1,4,5) 56.0064 -DE/DX = 0.0 ! ! D8 D(7,1,4,6) -61.1465 -DE/DX = 0.0 ! ! D9 D(7,1,4,9) 176.9256 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) 175.0184 -DE/DX = 0.0 ! ! D11 D(2,1,7,11) -6.0382 -DE/DX = 0.0 ! ! D12 D(3,1,7,8) 56.5986 -DE/DX = 0.0 ! ! D13 D(3,1,7,11) -124.458 -DE/DX = 0.0 ! ! D14 D(4,1,7,8) -63.8139 -DE/DX = 0.0 ! ! D15 D(4,1,7,11) 115.1295 -DE/DX = 0.0 ! ! D16 D(1,4,9,10) -63.8614 -DE/DX = 0.0 ! ! D17 D(1,4,9,14) 115.1042 -DE/DX = 0.0 ! ! D18 D(5,4,9,10) 56.553 -DE/DX = 0.0 ! ! D19 D(5,4,9,14) -124.4815 -DE/DX = 0.0 ! ! D20 D(6,4,9,10) 174.9771 -DE/DX = 0.0 ! ! D21 D(6,4,9,14) -6.0574 -DE/DX = 0.0 ! ! D22 D(1,7,11,12) -179.1391 -DE/DX = 0.0 ! ! D23 D(1,7,11,13) 1.0618 -DE/DX = 0.0 ! ! D24 D(8,7,11,12) -0.2366 -DE/DX = 0.0 ! ! D25 D(8,7,11,13) 179.9643 -DE/DX = 0.0 ! ! D26 D(4,9,14,15) -179.1326 -DE/DX = 0.0 ! ! D27 D(4,9,14,16) 1.0332 -DE/DX = 0.0 ! ! D28 D(10,9,14,15) -0.2072 -DE/DX = 0.0 ! ! D29 D(10,9,14,16) 179.9587 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.114977 0.065784 0.027386 2 1 0 -0.113450 0.114119 1.109911 3 1 0 0.918115 0.113772 -0.306824 4 6 0 -0.721061 -1.292740 -0.416876 5 1 0 -0.754559 -1.322243 -1.502825 6 1 0 -1.739904 -1.359876 -0.054066 7 6 0 -0.887833 1.227034 -0.547722 8 1 0 -0.872834 1.308515 -1.621560 9 6 0 0.095314 -2.453102 0.096683 10 1 0 1.101779 -2.516111 -0.281517 11 6 0 -1.569758 2.100012 0.162956 12 1 0 -2.115058 2.902300 -0.296539 13 1 0 -1.608439 2.050333 1.235689 14 6 0 -0.332633 -3.346256 0.963459 15 1 0 0.293757 -4.146924 1.308036 16 1 0 -1.329657 -3.315243 1.363087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083604 0.000000 3 H 1.086867 1.752502 0.000000 4 C 1.552512 2.163220 2.162704 0.000000 5 H 2.162691 3.049680 2.508066 1.086867 0.000000 6 H 2.163222 2.484523 3.049687 1.083595 1.752491 7 C 1.508826 2.141494 2.135142 2.528675 2.725582 8 H 2.199488 3.076390 2.522586 2.870684 2.636090 9 C 2.528599 2.767822 2.725558 1.508857 2.135311 10 H 2.870906 3.214182 2.636410 2.199478 2.522480 11 C 2.504566 2.638433 3.217973 3.545033 3.892455 12 H 3.485839 3.709244 4.120210 4.422225 4.599222 13 H 2.762039 2.449436 3.537384 3.833347 4.427509 14 C 3.544802 3.470401 3.892272 2.504621 3.218261 15 H 4.421995 4.285039 4.599036 3.485906 4.120526 16 H 3.832870 3.647435 4.427101 2.762096 3.537830 6 7 8 9 10 6 H 0.000000 7 C 2.768000 0.000000 8 H 3.213900 1.077028 0.000000 9 C 2.141470 3.863320 4.247285 0.000000 10 H 3.076325 4.247417 4.508056 1.077023 0.000000 11 C 3.470861 1.316122 2.072840 4.848475 5.351940 12 H 4.285519 2.091815 2.416392 5.806953 6.301384 13 H 3.648325 2.092283 3.042249 4.947832 5.522645 14 C 2.638460 4.848391 5.351731 1.316116 2.072835 15 H 3.709277 5.806843 6.301212 2.091839 2.416430 16 H 2.449507 4.947594 5.522313 2.092273 3.042239 11 12 13 14 15 11 C 0.000000 12 H 1.073384 0.000000 13 H 1.074579 1.824892 0.000000 14 C 5.642085 6.618843 5.552023 0.000000 15 H 6.618770 7.620276 6.483022 1.073391 0.000000 16 H 5.551843 6.482982 5.374324 1.074579 1.824883 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 0.558112 -0.308673 0.539528 2 1 0 0.451340 0.575468 1.156855 3 1 0 0.425820 -1.176694 1.180089 4 6 0 -0.558183 -0.309379 -0.539444 5 1 0 -0.425753 -1.178132 -1.178983 6 1 0 -0.451538 0.574041 -1.157808 7 6 0 1.929626 -0.346745 -0.088211 8 1 0 2.156892 -1.234636 -0.653888 9 6 0 -1.929650 -0.346694 0.088517 10 1 0 -2.157065 -1.234230 0.654679 11 6 0 2.821078 0.617686 -0.002406 12 1 0 3.779906 0.547058 -0.479704 13 1 0 2.629850 1.517962 0.552260 14 6 0 -2.821005 0.617757 0.002015 15 1 0 -3.779748 0.547728 0.479589 16 1 0 -2.629577 1.517725 -0.553082 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4097950 1.4222035 1.3776220 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17262 -11.17240 -11.16818 -11.16797 -11.15763 Alpha occ. eigenvalues -- -11.15762 -1.09901 -1.05385 -0.97651 -0.86591 Alpha occ. eigenvalues -- -0.75996 -0.75535 -0.66086 -0.63385 -0.60300 Alpha occ. eigenvalues -- -0.59555 -0.54875 -0.51606 -0.50737 -0.48286 Alpha occ. eigenvalues -- -0.46334 -0.37326 -0.35179 Alpha virt. eigenvalues -- 0.18366 0.19670 0.27886 0.29811 0.30483 Alpha virt. eigenvalues -- 0.30703 0.33669 0.35885 0.36287 0.36851 Alpha virt. eigenvalues -- 0.38330 0.39351 0.43973 0.51374 0.52702 Alpha virt. eigenvalues -- 0.60495 0.60503 0.86229 0.89315 0.93989 Alpha virt. eigenvalues -- 0.94997 0.97509 0.99922 1.01452 1.02000 Alpha virt. eigenvalues -- 1.08623 1.10568 1.12083 1.12151 1.12703 Alpha virt. eigenvalues -- 1.16562 1.19381 1.28795 1.31663 1.34271 Alpha virt. eigenvalues -- 1.36629 1.38630 1.39104 1.41124 1.41350 Alpha virt. eigenvalues -- 1.45484 1.47141 1.62024 1.64197 1.73409 Alpha virt. eigenvalues -- 1.73436 1.79841 1.99835 2.14842 2.23392 Alpha virt. eigenvalues -- 2.53130 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.464859 0.389214 0.385488 0.233717 -0.050089 -0.042670 2 H 0.389214 0.488023 -0.022506 -0.042670 0.003074 -0.001118 3 H 0.385488 -0.022506 0.512180 -0.050088 -0.000966 0.003075 4 C 0.233717 -0.042670 -0.050088 5.464821 0.385495 0.389211 5 H -0.050089 0.003074 -0.000966 0.385495 0.512149 -0.022508 6 H -0.042670 -0.001118 0.003075 0.389211 -0.022508 0.488033 7 C 0.272571 -0.047373 -0.048116 -0.081841 0.000342 0.000414 8 H -0.040292 0.002134 -0.000487 -0.000070 0.001577 0.000191 9 C -0.081866 0.000414 0.000340 0.272592 -0.048082 -0.047381 10 H -0.000069 0.000191 0.001575 -0.040294 -0.000488 0.002134 11 C -0.079773 0.001735 0.000966 0.000818 0.000192 0.000843 12 H 0.002631 0.000057 -0.000062 -0.000068 0.000000 -0.000009 13 H -0.001869 0.002200 0.000058 0.000055 0.000004 0.000054 14 C 0.000816 0.000844 0.000192 -0.079761 0.000967 0.001735 15 H -0.000068 -0.000009 0.000000 0.002630 -0.000062 0.000057 16 H 0.000055 0.000055 0.000004 -0.001869 0.000057 0.002200 7 8 9 10 11 12 1 C 0.272571 -0.040292 -0.081866 -0.000069 -0.079773 0.002631 2 H -0.047373 0.002134 0.000414 0.000191 0.001735 0.000057 3 H -0.048116 -0.000487 0.000340 0.001575 0.000966 -0.000062 4 C -0.081841 -0.000070 0.272592 -0.040294 0.000818 -0.000068 5 H 0.000342 0.001577 -0.048082 -0.000488 0.000192 0.000000 6 H 0.000414 0.000191 -0.047381 0.002134 0.000843 -0.000009 7 C 5.269502 0.397888 0.004569 -0.000063 0.545280 -0.051330 8 H 0.397888 0.460073 -0.000063 0.000002 -0.040751 -0.002132 9 C 0.004569 -0.000063 5.269481 0.397885 -0.000035 0.000001 10 H -0.000063 0.000002 0.397885 0.460076 0.000000 0.000000 11 C 0.545280 -0.040751 -0.000035 0.000000 5.194380 0.396084 12 H -0.051330 -0.002132 0.000001 0.000000 0.396084 0.466459 13 H -0.054736 0.002314 -0.000002 0.000000 0.399772 -0.021609 14 C -0.000035 0.000000 0.545281 -0.040753 0.000000 0.000000 15 H 0.000001 0.000000 -0.051325 -0.002133 0.000000 0.000000 16 H -0.000002 0.000000 -0.054738 0.002314 0.000000 0.000000 13 14 15 16 1 C -0.001869 0.000816 -0.000068 0.000055 2 H 0.002200 0.000844 -0.000009 0.000055 3 H 0.000058 0.000192 0.000000 0.000004 4 C 0.000055 -0.079761 0.002630 -0.001869 5 H 0.000004 0.000967 -0.000062 0.000057 6 H 0.000054 0.001735 0.000057 0.002200 7 C -0.054736 -0.000035 0.000001 -0.000002 8 H 0.002314 0.000000 0.000000 0.000000 9 C -0.000002 0.545281 -0.051325 -0.054738 10 H 0.000000 -0.040753 -0.002133 0.002314 11 C 0.399772 0.000000 0.000000 0.000000 12 H -0.021609 0.000000 0.000000 0.000000 13 H 0.468194 0.000000 0.000000 0.000000 14 C 0.000000 5.194374 0.396083 0.399770 15 H 0.000000 0.396083 0.466451 -0.021610 16 H 0.000000 0.399770 -0.021610 0.468199 Mulliken atomic charges: 1 1 C -0.452655 2 H 0.225735 3 H 0.218347 4 C -0.452676 5 H 0.218339 6 H 0.225739 7 C -0.207071 8 H 0.219618 9 C -0.207070 10 H 0.219623 11 C -0.419510 12 H 0.209979 13 H 0.205566 14 C -0.419513 15 H 0.209984 16 H 0.205566 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.008573 2 H 0.000000 3 H 0.000000 4 C -0.008598 5 H 0.000000 6 H 0.000000 7 C 0.012546 8 H 0.000000 9 C 0.012553 10 H 0.000000 11 C -0.003965 12 H 0.000000 13 H 0.000000 14 C -0.003963 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 894.8913 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.2022 Z= 0.0003 Tot= 0.2022 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.1942 YY= -37.1306 ZZ= -40.7044 XY= -0.0013 XZ= -1.8707 YZ= -0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1844 YY= 1.8791 ZZ= -1.6947 XY= -0.0013 XZ= -1.8707 YZ= -0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0041 YYY= -0.0828 ZZZ= 0.0006 XYY= 0.0019 XXY= 4.8076 XXZ= 0.0029 XZZ= -0.0035 YZZ= -0.7233 YYZ= -0.0001 XYZ= 5.0209 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -986.2009 YYYY= -120.6879 ZZZZ= -94.9227 XXXY= -0.0200 XXXZ= -41.5875 YYYX= 0.0007 YYYZ= 0.0024 ZZZX= -1.2368 ZZZY= -0.0050 XXYY= -185.2346 XXZZ= -198.6798 YYZZ= -33.6532 XXYZ= -0.0003 YYXZ= 1.9397 ZZXY= -0.0022 N-N= 2.132973461603D+02 E-N=-9.647753454129D+02 KE= 2.312828701172D+02 Final structure in terms of initial Z-matrix: C H,1,B1 H,1,B2,2,A1 C,1,B3,2,A2,3,D1,0 H,4,B4,1,A3,2,D2,0 H,4,B5,1,A4,2,D3,0 C,1,B6,4,A5,6,D4,0 H,7,B7,1,A6,4,D5,0 C,4,B8,1,A7,7,D6,0 H,9,B9,4,A8,1,D7,0 C,7,B10,1,A9,4,D8,0 H,11,B11,7,A10,1,D9,0 H,11,B12,7,A11,1,D10,0 C,9,B13,4,A12,1,D11,0 H,14,B14,9,A13,4,D12,0 H,14,B15,9,A14,4,D13,0 Variables: B1=1.08360411 B2=1.08686654 B3=1.55251235 B4=1.08686682 B5=1.08359546 B6=1.50882638 B7=1.07702848 B8=1.50885712 B9=1.07702285 B10=1.31612173 B11=1.0733842 B12=1.0745789 B13=1.31611628 B14=1.07339122 B15=1.07457907 A1=107.69097561 A2=108.99308058 A3=108.76576383 A4=108.99371283 A5=111.37265689 A6=115.53901633 A7=111.36594818 A8=115.53616551 A9=124.75558583 A10=121.85955409 A11=121.80551206 A12=124.75838706 A13=121.86181357 A14=121.80495623 D1=117.83426469 D2=177.94268727 D3=60.78987498 D4=-61.1464582 D5=-63.81391386 D6=176.92562271 D7=-63.86135679 D8=115.12949939 D9=-179.13909914 D10=1.06181865 D11=115.10419175 D12=-179.13263032 D13=1.03320699 1|1|UNPC-UNK|FOpt|RHF|3-21G|C6H10|PCUSER|17-Feb-2009|0||# opt hf/3-21g geom=connectivity||Title Card Required||0,1|C,-0.1149772524,0.0657840 527,0.0273861597|H,-0.1134501423,0.1141190038,1.1099106523|H,0.9181151 251,0.1137722587,-0.3068235678|C,-0.7210610347,-1.292740329,-0.4168756 538|H,-0.7545585723,-1.3222428479,-1.5028254736|H,-1.7399040063,-1.359 8760735,-0.0540659223|C,-0.8878326872,1.2270340974,-0.5477223946|H,-0. 8728339329,1.3085145404,-1.621559585|C,0.0953135233,-2.4531024696,0.09 66826148|H,1.1017791321,-2.5161109479,-0.2815172336|C,-1.5697576052,2. 1000123354,0.1629560131|H,-2.1150582003,2.9022997752,-0.2965391177|H,- 1.608439297,2.050332873,1.2356887347|C,-0.3326334285,-3.3462558566,0.9 63458536|H,0.2937571432,-4.1469241651,1.3080362944|H,-1.3296569052,-3. 3152434138,1.3630866031||Version=IA32W-G03RevE.01|State=1-A|HF=-231.69 26023|RMSD=7.478e-009|RMSF=1.721e-005|Thermal=0.|Dipole=0.0458319,0.00 08601,-0.0650205|PG=C01 [X(C6H10)]||@ DEFINE YOUR TERMS, YOU WILL PERMIT ME AGAIN TO SAY, OR WE SHALL NEVER UNDERSTAND ONE ANOTHER. -- VOLTAIRE Job cpu time: 0 days 0 hours 2 minutes 13.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Tue Feb 17 18:04:29 2009.