Entering Link 1 = C:\G03W\l1.exe PID= 5048. 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 18-Feb-2011 ****************************************** %chk=\\icfs16.cc.ic.ac.uk\rks08\mod3\freak1.chk -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -3.17881 2.51656 0. H -2.82214 3.02095 0.87365 H -2.82214 3.02095 -0.87365 C -2.66549 1.06462 0. H -3.02216 0.56023 0.87365 H -3.02217 0.56022 -0.87365 C -1.12549 1.06461 0. H -0.76883 0.17612 0.47779 C -4.71881 2.51658 0. H -5.07547 3.12468 0.80493 C -5.23213 3.08226 -1.3372 H -4.87507 2.47444 -2.14216 H -4.87586 4.08357 -1.46113 C -0.61216 1.10843 -1.45127 H -0.96926 1.99665 -1.92923 H -0.9684 0.25013 -1.98167 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(1,9) 1.54 estimate D2E/DX2 ! ! R5 R(4,5) 1.07 estimate D2E/DX2 ! ! R6 R(4,6) 1.07 estimate D2E/DX2 ! ! R7 R(4,7) 1.54 estimate D2E/DX2 ! ! R8 R(7,8) 1.07 estimate D2E/DX2 ! ! R9 R(7,14) 1.54 estimate D2E/DX2 ! ! R10 R(9,10) 1.07 estimate D2E/DX2 ! ! R11 R(9,11) 1.54 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) 109.4713 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,9) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,9) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,9) 109.4712 estimate D2E/DX2 ! ! A7 A(1,4,5) 109.4712 estimate D2E/DX2 ! ! A8 A(1,4,6) 109.4712 estimate D2E/DX2 ! ! A9 A(1,4,7) 109.4712 estimate D2E/DX2 ! ! A10 A(5,4,6) 109.4712 estimate D2E/DX2 ! ! A11 A(5,4,7) 109.4713 estimate D2E/DX2 ! ! A12 A(6,4,7) 109.4712 estimate D2E/DX2 ! ! A13 A(4,7,8) 109.4712 estimate D2E/DX2 ! ! A14 A(4,7,14) 109.4712 estimate D2E/DX2 ! ! A15 A(8,7,14) 109.4712 estimate D2E/DX2 ! ! A16 A(1,9,10) 109.4712 estimate D2E/DX2 ! ! A17 A(1,9,11) 109.4712 estimate D2E/DX2 ! ! A18 A(10,9,11) 109.4713 estimate D2E/DX2 ! ! A19 A(9,11,12) 109.4712 estimate D2E/DX2 ! ! A20 A(9,11,13) 109.4712 estimate D2E/DX2 ! ! A21 A(12,11,13) 109.4712 estimate D2E/DX2 ! ! A22 A(7,14,15) 109.4712 estimate D2E/DX2 ! ! A23 A(7,14,16) 109.4712 estimate D2E/DX2 ! ! A24 A(15,14,16) 109.4712 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 59.9999 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 179.9999 estimate D2E/DX2 ! ! D3 D(2,1,4,7) -60.0002 estimate D2E/DX2 ! ! D4 D(3,1,4,5) 179.9999 estimate D2E/DX2 ! ! D5 D(3,1,4,6) -60.0001 estimate D2E/DX2 ! ! D6 D(3,1,4,7) 59.9999 estimate D2E/DX2 ! ! D7 D(9,1,4,5) -60.0001 estimate D2E/DX2 ! ! D8 D(9,1,4,6) 59.9999 estimate D2E/DX2 ! ! D9 D(9,1,4,7) 179.9999 estimate D2E/DX2 ! ! D10 D(2,1,9,10) 7.07 estimate D2E/DX2 ! ! D11 D(2,1,9,11) 127.07 estimate D2E/DX2 ! ! D12 D(3,1,9,10) -112.93 estimate D2E/DX2 ! ! D13 D(3,1,9,11) 7.07 estimate D2E/DX2 ! ! D14 D(4,1,9,10) 127.07 estimate D2E/DX2 ! ! D15 D(4,1,9,11) -112.93 estimate D2E/DX2 ! ! D16 D(1,4,7,8) 151.73 estimate D2E/DX2 ! ! D17 D(1,4,7,14) -88.27 estimate D2E/DX2 ! ! D18 D(5,4,7,8) 31.73 estimate D2E/DX2 ! ! D19 D(5,4,7,14) 151.73 estimate D2E/DX2 ! ! D20 D(6,4,7,8) -88.27 estimate D2E/DX2 ! ! D21 D(6,4,7,14) 31.73 estimate D2E/DX2 ! ! D22 D(4,7,14,15) 59.9692 estimate D2E/DX2 ! ! D23 D(4,7,14,16) -60.0307 estimate D2E/DX2 ! ! D24 D(8,7,14,15) 179.9692 estimate D2E/DX2 ! ! D25 D(8,7,14,16) 59.9693 estimate D2E/DX2 ! ! D26 D(1,9,11,12) 59.9716 estimate D2E/DX2 ! ! D27 D(1,9,11,13) -60.0284 estimate D2E/DX2 ! ! D28 D(10,9,11,12) 179.9716 estimate D2E/DX2 ! ! D29 D(10,9,11,13) 59.9716 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.178808 2.516556 0.000000 2 1 0 -2.822135 3.020954 0.873652 3 1 0 -2.822135 3.020954 -0.873652 4 6 0 -2.665492 1.064624 0.000000 5 1 0 -3.022163 0.560227 0.873653 6 1 0 -3.022167 0.560225 -0.873650 7 6 0 -1.125492 1.064606 -0.000004 8 1 0 -0.768835 0.176121 0.477794 9 6 0 -4.718808 2.516575 0.000000 10 1 0 -5.075467 3.124678 0.804926 11 6 0 -5.232134 3.082261 -1.337197 12 1 0 -4.875066 2.474444 -2.142158 13 1 0 -4.875863 4.083566 -1.461133 14 6 0 -0.612162 1.108432 -1.451269 15 1 0 -0.969262 1.996650 -1.929231 16 1 0 -0.968398 0.250135 -1.981668 --------------------------------------------------------------------- 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 2.468844 3.024610 1.070000 0.000000 6 H 2.148263 3.024610 2.468847 1.070000 1.747303 7 C 2.514809 2.732978 2.732976 1.540000 2.148263 8 H 3.393213 3.530697 3.759724 2.148263 2.319856 9 C 1.540000 2.148263 2.148263 2.514810 2.732979 10 H 2.148263 2.256764 2.811740 3.271040 3.285908 11 C 2.514809 3.271040 2.454939 3.527974 4.016526 12 H 2.732747 3.688944 2.474330 3.385063 4.024002 13 H 2.733207 3.286055 2.385807 4.016796 4.615338 14 C 3.267517 3.734566 2.979155 2.514809 3.393213 15 H 2.978981 3.512618 2.365710 2.732728 3.759504 16 H 3.734914 4.389377 3.513044 2.733227 3.530858 6 7 8 9 10 6 H 0.000000 7 C 2.148263 0.000000 8 H 2.655455 1.070000 0.000000 9 C 2.732977 3.875582 4.616091 0.000000 10 H 3.689184 4.527042 5.229539 1.070000 0.000000 11 C 3.385188 4.766920 5.626800 1.540000 2.148263 12 H 2.950692 4.542662 5.385868 2.148263 3.024610 13 H 4.024333 5.031331 5.991263 2.148263 2.468670 14 C 2.538168 1.540000 2.148263 4.577509 5.392286 15 H 2.718821 2.148263 3.024610 4.248688 5.060531 16 H 2.354108 2.148263 2.468654 4.809296 5.735513 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.747303 0.000000 14 C 5.025251 4.529423 5.199102 0.000000 15 H 4.438595 3.940677 4.453747 1.070000 0.000000 16 H 5.159043 4.498374 5.498584 1.070000 1.747303 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 -0.514078 -0.375857 0.538534 2 1 0 -0.433945 -1.074436 1.345048 3 1 0 -0.422604 0.620064 0.918894 4 6 0 0.607619 -0.640267 -0.482976 5 1 0 0.516146 -1.636189 -0.863334 6 1 0 0.527485 0.058310 -1.289492 7 6 0 1.976302 -0.476723 0.203726 8 1 0 2.697414 -1.097365 -0.285867 9 6 0 -1.882762 -0.539397 -0.148168 10 1 0 -2.483689 -1.224303 0.412805 11 6 0 -2.589581 0.827132 -0.216034 12 1 0 -1.988422 1.512177 -0.776588 13 1 0 -2.731085 1.205098 0.774934 14 6 0 2.421856 0.994827 0.116420 15 1 0 1.700474 1.615522 0.605547 16 1 0 2.502092 1.282837 -0.910961 --------------------------------------------------------------------- Rotational constants (GHZ): 7.9777977 1.6925016 1.5263041 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.2486740557 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) = -231.317814871 A.U. after 18 cycles Convg = 0.7051D-08 -V/T = 2.0024 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.20188 -11.20136 -11.19227 -11.19021 -11.18882 Alpha occ. eigenvalues -- -11.18746 -1.10464 -1.03144 -0.94970 -0.87151 Alpha occ. eigenvalues -- -0.78222 -0.76240 -0.65230 -0.62030 -0.59277 Alpha occ. eigenvalues -- -0.55903 -0.55246 -0.53609 -0.49165 -0.48129 Alpha occ. eigenvalues -- -0.47422 -0.29515 -0.27195 Alpha virt. eigenvalues -- 0.02449 0.04058 0.26862 0.27854 0.29048 Alpha virt. eigenvalues -- 0.31158 0.32890 0.33494 0.36732 0.37785 Alpha virt. eigenvalues -- 0.38791 0.39512 0.41698 0.43436 0.47798 Alpha virt. eigenvalues -- 0.48648 0.49626 0.88957 0.92136 0.95155 Alpha virt. eigenvalues -- 0.96998 0.99048 0.99662 1.01556 1.02291 Alpha virt. eigenvalues -- 1.03124 1.03486 1.05111 1.05942 1.06340 Alpha virt. eigenvalues -- 1.08348 1.17532 1.24639 1.25791 1.28690 Alpha virt. eigenvalues -- 1.34853 1.35586 1.36762 1.37821 1.39224 Alpha virt. eigenvalues -- 1.40862 1.45060 1.47437 1.50976 1.52542 Alpha virt. eigenvalues -- 1.78310 1.95190 2.09123 2.24917 2.30813 Alpha virt. eigenvalues -- 2.57972 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.597565 0.385023 0.408593 0.153868 -0.030176 -0.048769 2 H 0.385023 0.455447 -0.028492 -0.034412 -0.002404 0.002825 3 H 0.408593 -0.028492 0.494008 -0.051170 0.003055 -0.003167 4 C 0.153868 -0.034412 -0.051170 5.595478 0.375532 0.412319 5 H -0.030176 -0.002404 0.003055 0.375532 0.479649 -0.032521 6 H -0.048769 0.002825 -0.003167 0.412319 -0.032521 0.497873 7 C -0.089696 -0.000414 -0.001470 0.196476 -0.036207 -0.048264 8 H 0.004167 -0.000001 0.000024 -0.061306 -0.001648 0.001084 9 C 0.193914 -0.033159 -0.047998 -0.090984 -0.001474 -0.000078 10 H -0.061993 -0.002582 0.002545 0.003847 0.000086 0.000024 11 C -0.094919 0.002622 -0.023647 0.008879 -0.000049 0.000219 12 H -0.002157 0.000020 0.000484 0.000903 -0.000008 0.000505 13 H 0.010364 -0.000611 0.001882 -0.000244 0.000001 -0.000022 14 C 0.005520 -0.000155 0.002545 -0.098308 0.004608 -0.026544 15 H 0.001495 -0.000008 0.002215 -0.001305 0.000024 -0.000528 16 H -0.000037 0.000002 -0.000165 0.009548 -0.000485 0.002998 7 8 9 10 11 12 1 C -0.089696 0.004167 0.193914 -0.061993 -0.094919 -0.002157 2 H -0.000414 -0.000001 -0.033159 -0.002582 0.002622 0.000020 3 H -0.001470 0.000024 -0.047998 0.002545 -0.023647 0.000484 4 C 0.196476 -0.061306 -0.090984 0.003847 0.008879 0.000903 5 H -0.036207 -0.001648 -0.001474 0.000086 -0.000049 -0.000008 6 H -0.048264 0.001084 -0.000078 0.000024 0.000219 0.000505 7 C 5.581060 0.375971 0.005425 -0.000116 -0.000338 -0.000049 8 H 0.375971 0.518781 -0.000100 0.000001 0.000001 0.000000 9 C 0.005425 -0.000100 5.578875 0.376998 0.410249 -0.064012 10 H -0.000116 0.000001 0.376998 0.516410 -0.052458 0.003751 11 C -0.000338 0.000001 0.410249 -0.052458 5.458792 0.371502 12 H -0.000049 0.000000 -0.064012 0.003751 0.371502 0.544882 13 H 0.000014 0.000000 -0.054593 -0.002133 0.352924 -0.044119 14 C 0.411167 -0.051920 -0.000395 0.000000 0.000055 -0.000003 15 H -0.063973 0.003733 -0.000086 0.000000 -0.000006 0.000022 16 H -0.054452 -0.002291 0.000017 0.000000 -0.000004 -0.000001 13 14 15 16 1 C 0.010364 0.005520 0.001495 -0.000037 2 H -0.000611 -0.000155 -0.000008 0.000002 3 H 0.001882 0.002545 0.002215 -0.000165 4 C -0.000244 -0.098308 -0.001305 0.009548 5 H 0.000001 0.004608 0.000024 -0.000485 6 H -0.000022 -0.026544 -0.000528 0.002998 7 C 0.000014 0.411167 -0.063973 -0.054452 8 H 0.000000 -0.051920 0.003733 -0.002291 9 C -0.054593 -0.000395 -0.000086 0.000017 10 H -0.002133 0.000000 0.000000 0.000000 11 C 0.352924 0.000055 -0.000006 -0.000004 12 H -0.044119 -0.000003 0.000022 -0.000001 13 H 0.494929 -0.000004 -0.000001 0.000000 14 C -0.000004 5.464321 0.370752 0.352407 15 H -0.000001 0.370752 0.543621 -0.043911 16 H 0.000000 0.352407 -0.043911 0.496982 Mulliken atomic charges: 1 1 C -0.432762 2 H 0.256300 3 H 0.240759 4 C -0.419120 5 H 0.242017 6 H 0.242046 7 C -0.275135 8 H 0.213502 9 C -0.272596 10 H 0.215619 11 C -0.433822 12 H 0.188279 13 H 0.241613 14 C -0.434045 15 H 0.187955 16 H 0.239391 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.064297 2 H 0.000000 3 H 0.000000 4 C 0.064943 5 H 0.000000 6 H 0.000000 7 C -0.061634 8 H 0.000000 9 C -0.056977 10 H 0.000000 11 C -0.003930 12 H 0.000000 13 H 0.000000 14 C -0.006699 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 816.8829 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0535 Y= -0.0680 Z= 0.0455 Tot= 0.0978 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.8172 YY= -38.7873 ZZ= -39.7219 XY= -1.0890 XZ= -6.4950 YZ= -0.4172 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.7084 YY= 4.3215 ZZ= 3.3869 XY= -1.0890 XZ= -6.4950 YZ= -0.4172 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.1664 YYY= -1.6480 ZZZ= 0.0348 XYY= -1.5721 XXY= -9.3580 XXZ= 0.7473 XZZ= -0.0365 YZZ= 1.1617 YYZ= 0.0977 XYZ= -1.5068 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1040.7911 YYYY= -193.4472 ZZZZ= -94.3753 XXXY= -9.5095 XXXZ= -52.0227 YYYX= -4.7408 YYYZ= 0.2202 ZZZX= -14.5471 ZZZY= -2.5675 XXYY= -189.3542 XXZZ= -169.8047 YYZZ= -44.5857 XXYZ= -0.4934 YYXZ= -10.0341 ZZXY= -0.1400 N-N= 2.122486740557D+02 E-N=-9.615094566122D+02 KE= 2.307587177494D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010665981 -0.070910187 -0.006684373 2 1 -0.003665980 0.003827808 0.007320081 3 1 0.005475466 0.002624365 -0.001207781 4 6 0.015194173 0.062984175 0.024737350 5 1 -0.001474678 -0.002973330 0.007164390 6 1 -0.002886903 -0.004870849 -0.002194821 7 6 0.040205808 -0.063044922 -0.133236484 8 1 0.007837182 -0.005438563 0.007576810 9 6 -0.041548410 0.114839872 -0.096386890 10 1 -0.008040584 -0.000158612 0.009179279 11 6 0.074310858 -0.073838247 0.092708819 12 1 0.004446114 -0.002951457 -0.009770309 13 1 -0.052757834 0.029644459 0.002749891 14 6 -0.075772754 0.031305295 0.115375441 15 1 -0.003077810 0.006539110 -0.008242553 16 1 0.052421332 -0.027578916 -0.009088848 ------------------------------------------------------------------- Cartesian Forces: Max 0.133236484 RMS 0.046808184 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.100912312 RMS 0.029060656 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 0.00237 0.00237 Eigenvalues --- 0.02957 0.02957 0.04356 0.04356 0.05087 Eigenvalues --- 0.05087 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.11123 0.11123 0.12376 0.12376 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.23462 0.23462 0.28519 0.28519 0.28519 Eigenvalues --- 0.28519 0.28519 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.372301000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.77888066D-01. Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.376 Iteration 1 RMS(Cart)= 0.09848479 RMS(Int)= 0.00446202 Iteration 2 RMS(Cart)= 0.00478019 RMS(Int)= 0.00076350 Iteration 3 RMS(Cart)= 0.00002237 RMS(Int)= 0.00076324 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00076324 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00656 0.00000 0.00449 0.00449 2.02649 R2 2.02201 0.00405 0.00000 0.00277 0.00277 2.02478 R3 2.91018 0.01372 0.00000 0.01115 0.01115 2.92132 R4 2.91018 0.02359 0.00000 0.01917 0.01917 2.92935 R5 2.02201 0.00774 0.00000 0.00530 0.00530 2.02730 R6 2.02201 0.00505 0.00000 0.00345 0.00345 2.02546 R7 2.91018 0.02161 0.00000 0.01756 0.01756 2.92774 R8 2.02201 0.01051 0.00000 0.00719 0.00719 2.02920 R9 2.91018 -0.10091 0.00000 -0.08199 -0.08199 2.82818 R10 2.02201 0.00950 0.00000 0.00649 0.00649 2.02850 R11 2.91018 -0.10039 0.00000 -0.08157 -0.08157 2.82861 R12 2.02201 0.01051 0.00000 0.00719 0.00719 2.02919 R13 2.02201 0.00986 0.00000 0.00674 0.00674 2.02875 R14 2.02201 0.01014 0.00000 0.00693 0.00693 2.02894 R15 2.02201 0.00917 0.00000 0.00627 0.00627 2.02828 A1 1.91063 0.00402 0.00000 0.00133 0.00125 1.91188 A2 1.91063 -0.00643 0.00000 -0.00566 -0.00557 1.90506 A3 1.91063 -0.01461 0.00000 -0.01596 -0.01595 1.89468 A4 1.91063 -0.00913 0.00000 -0.00753 -0.00761 1.90302 A5 1.91063 -0.00556 0.00000 -0.00292 -0.00297 1.90766 A6 1.91063 0.03171 0.00000 0.03074 0.03076 1.94139 A7 1.91063 -0.00763 0.00000 -0.00678 -0.00677 1.90387 A8 1.91063 -0.00750 0.00000 -0.00632 -0.00633 1.90430 A9 1.91063 0.03001 0.00000 0.02918 0.02920 1.93983 A10 1.91063 0.00335 0.00000 0.00053 0.00045 1.91108 A11 1.91063 -0.00973 0.00000 -0.00925 -0.00926 1.90137 A12 1.91063 -0.00850 0.00000 -0.00737 -0.00740 1.90324 A13 1.91063 0.00880 0.00000 0.02568 0.02480 1.93543 A14 1.91063 0.07308 0.00000 0.07149 0.07039 1.98102 A15 1.91063 -0.02182 0.00000 -0.01272 -0.01491 1.89572 A16 1.91063 0.00995 0.00000 0.02710 0.02626 1.93689 A17 1.91063 0.07270 0.00000 0.07112 0.07003 1.98066 A18 1.91063 -0.02272 0.00000 -0.01397 -0.01619 1.89444 A19 1.91063 0.00828 0.00000 0.01566 0.01444 1.92507 A20 1.91063 0.05201 0.00000 0.06435 0.06318 1.97381 A21 1.91063 0.00621 0.00000 0.01979 0.01770 1.92833 A22 1.91063 0.01068 0.00000 0.01841 0.01713 1.92777 A23 1.91063 0.05067 0.00000 0.06294 0.06171 1.97235 A24 1.91063 0.00613 0.00000 0.01986 0.01769 1.92832 D1 1.04720 0.00263 0.00000 0.00313 0.00312 1.05031 D2 3.14159 -0.00253 0.00000 -0.00424 -0.00424 3.13735 D3 -1.04720 0.00084 0.00000 0.00074 0.00074 -1.04646 D4 3.14159 -0.00198 0.00000 -0.00333 -0.00333 3.13827 D5 -1.04720 -0.00714 0.00000 -0.01069 -0.01068 -1.05788 D6 1.04720 -0.00377 0.00000 -0.00571 -0.00570 1.04149 D7 -1.04720 0.00504 0.00000 0.00731 0.00729 -1.03991 D8 1.04720 -0.00012 0.00000 -0.00006 -0.00006 1.04714 D9 3.14159 0.00325 0.00000 0.00492 0.00492 -3.13668 D10 0.12339 -0.01509 0.00000 -0.02628 -0.02687 0.09652 D11 2.21779 0.00769 0.00000 0.01676 0.01750 2.23529 D12 -1.97100 -0.00766 0.00000 -0.01635 -0.01701 -1.98801 D13 0.12339 0.01513 0.00000 0.02669 0.02736 0.15075 D14 2.21779 -0.01249 0.00000 -0.02416 -0.02490 2.19289 D15 -1.97100 0.01029 0.00000 0.01888 0.01947 -1.95153 D16 2.64819 -0.01074 0.00000 -0.01988 -0.02053 2.62766 D17 -1.54060 0.01267 0.00000 0.02404 0.02467 -1.51593 D18 0.55379 -0.01381 0.00000 -0.02378 -0.02438 0.52941 D19 2.64819 0.00960 0.00000 0.02014 0.02082 2.66901 D20 -1.54060 -0.00675 0.00000 -0.01426 -0.01492 -1.55552 D21 0.55379 0.01666 0.00000 0.02966 0.03028 0.58407 D22 1.04666 -0.02530 0.00000 -0.05250 -0.05145 0.99521 D23 -1.04773 -0.07038 0.00000 -0.12663 -0.12724 -1.17497 D24 3.14106 0.01686 0.00000 0.01494 0.01554 -3.12659 D25 1.04666 -0.02821 0.00000 -0.05920 -0.06025 0.98641 D26 1.04670 -0.02644 0.00000 -0.05447 -0.05342 0.99329 D27 -1.04769 -0.07096 0.00000 -0.12771 -0.12824 -1.17593 D28 3.14110 0.01635 0.00000 0.01372 0.01425 -3.12783 D29 1.04670 -0.02817 0.00000 -0.05951 -0.06057 0.98613 Item Value Threshold Converged? Maximum Force 0.100912 0.000450 NO RMS Force 0.029061 0.000300 NO Maximum Displacement 0.428436 0.001800 NO RMS Displacement 0.097178 0.001200 NO Predicted change in Energy=-6.236731D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.176928 2.524052 -0.021646 2 1 0 -2.810039 3.024794 0.852788 3 1 0 -2.811935 3.020134 -0.898412 4 6 0 -2.669373 1.063851 -0.020392 5 1 0 -3.031641 0.567351 0.858899 6 1 0 -3.039950 0.562827 -0.892437 7 6 0 -1.121013 1.010394 -0.026208 8 1 0 -0.766563 0.125174 0.467560 9 6 0 -4.726008 2.579981 -0.008731 10 1 0 -5.082051 3.180638 0.806566 11 6 0 -5.314479 3.106472 -1.280355 12 1 0 -4.986674 2.515849 -2.115078 13 1 0 -5.097605 4.144699 -1.446476 14 6 0 -0.527151 1.062014 -1.398982 15 1 0 -0.851300 1.945996 -1.914993 16 1 0 -0.741680 0.186781 -1.982043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072374 0.000000 3 H 1.071465 1.751208 0.000000 4 C 1.545898 2.151169 2.149020 0.000000 5 H 2.150615 2.467422 3.025320 1.072802 0.000000 6 H 2.150220 3.026542 2.467871 1.071828 1.751362 7 C 2.553031 2.771868 2.767492 1.549294 2.151791 8 H 3.435665 3.568191 3.798713 2.177130 2.340779 9 C 1.550143 2.147327 2.156141 2.555100 2.770260 10 H 2.178655 2.277820 2.843614 3.314463 3.322076 11 C 2.548075 3.290774 2.532995 3.571609 4.029254 12 H 2.767257 3.715508 2.542454 3.444690 4.057504 13 H 2.888881 3.431291 2.605630 4.173925 4.730790 14 C 3.325046 3.759595 3.050417 2.547475 3.408107 15 H 3.054089 3.558241 2.455870 2.770032 3.788011 16 H 3.903387 4.513169 3.672615 2.886750 3.668748 6 7 8 9 10 6 H 0.000000 7 C 2.152438 0.000000 8 H 2.685037 1.073804 0.000000 9 C 2.773561 3.931908 4.682962 0.000000 10 H 3.729574 4.592744 5.298511 1.073436 0.000000 11 C 3.434253 4.852998 5.711995 1.496836 2.101134 12 H 3.016435 4.644687 5.494969 2.123384 2.997841 13 H 4.167818 5.258737 6.211122 2.157206 2.450684 14 C 2.611501 1.496611 2.102134 4.676262 5.486358 15 H 2.783696 2.124995 2.999855 4.364531 5.179815 16 H 2.571128 2.155811 2.450504 5.049380 5.964759 11 12 13 14 15 11 C 0.000000 12 H 1.073804 0.000000 13 H 1.073567 1.764225 0.000000 14 C 5.206956 4.744869 5.513098 0.000000 15 H 4.655044 4.179244 4.804675 1.073669 0.000000 16 H 5.470599 4.843783 5.909825 1.073320 1.763902 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 -0.520039 -0.343552 0.540102 2 1 0 -0.436101 -1.036567 1.354148 3 1 0 -0.416225 0.657016 0.909051 4 6 0 0.605343 -0.623277 -0.482184 5 1 0 0.504110 -1.626093 -0.849629 6 1 0 0.518240 0.066967 -1.297531 7 6 0 2.002780 -0.464470 0.167633 8 1 0 2.721008 -1.106198 -0.307118 9 6 0 -1.919336 -0.508743 -0.106136 10 1 0 -2.521851 -1.198965 0.453181 11 6 0 -2.670473 0.779078 -0.239655 12 1 0 -2.097419 1.487371 -0.807973 13 1 0 -2.956620 1.199582 0.705777 14 6 0 2.520578 0.939313 0.134108 15 1 0 1.830031 1.605522 0.615848 16 1 0 2.741709 1.281272 -0.858959 --------------------------------------------------------------------- Rotational constants (GHZ): 8.4693119 1.5986910 1.4636195 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.8494350996 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) = -231.380838010 A.U. after 14 cycles Convg = 0.7158D-08 -V/T = 2.0028 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.013426782 -0.064877578 -0.003464265 2 1 -0.002961603 0.003429775 0.005303419 3 1 0.002403172 0.003113452 -0.001685268 4 6 0.016506627 0.057333841 0.025669368 5 1 -0.001218718 -0.002637472 0.004922318 6 1 -0.000332723 -0.004699395 -0.002240073 7 6 0.041849495 -0.062767372 -0.121943591 8 1 0.000387863 -0.004049875 0.008684448 9 6 -0.041979490 0.109455269 -0.086153386 10 1 -0.000696346 -0.001794059 0.010022672 11 6 0.085049481 -0.067164775 0.075512241 12 1 0.003732667 0.001162090 -0.009142803 13 1 -0.053836440 0.018020776 0.007303787 14 6 -0.085944216 0.031912777 0.096405790 15 1 -0.002797912 0.002898093 -0.008983138 16 1 0.053264924 -0.019335547 -0.000211520 ------------------------------------------------------------------- Cartesian Forces: Max 0.121943591 RMS 0.043898145 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.093538581 RMS 0.025458511 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 1.01D+00 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Maximum step size ( 0.424) exceeded in linear search. -- Step size scaled by 0.708 Quartic linear search produced a step of 1.41515. Iteration 1 RMS(Cart)= 0.13406254 RMS(Int)= 0.00864288 Iteration 2 RMS(Cart)= 0.00925327 RMS(Int)= 0.00256827 Iteration 3 RMS(Cart)= 0.00007366 RMS(Int)= 0.00256729 Iteration 4 RMS(Cart)= 0.00000015 RMS(Int)= 0.00256729 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02649 0.00491 0.00635 0.00000 0.00635 2.03284 R2 2.02478 0.00364 0.00392 0.00000 0.00392 2.02869 R3 2.92132 0.00840 0.01577 0.00000 0.01577 2.93710 R4 2.92935 0.00986 0.02713 0.00000 0.02713 2.95647 R5 2.02730 0.00567 0.00749 0.00000 0.00749 2.03480 R6 2.02546 0.00413 0.00489 0.00000 0.00489 2.03035 R7 2.92774 0.00863 0.02485 0.00000 0.02485 2.95259 R8 2.02920 0.00746 0.01017 0.00000 0.01017 2.03937 R9 2.82818 -0.09354 -0.11603 0.00000 -0.11603 2.71215 R10 2.02850 0.00684 0.00919 0.00000 0.00919 2.03769 R11 2.82861 -0.09320 -0.11543 0.00000 -0.11543 2.71318 R12 2.02919 0.00761 0.01017 0.00000 0.01017 2.03937 R13 2.02875 0.00542 0.00954 0.00000 0.00954 2.03829 R14 2.02894 0.00755 0.00981 0.00000 0.00981 2.03875 R15 2.02828 0.00524 0.00888 0.00000 0.00888 2.03716 A1 1.91188 0.00278 0.00176 0.00000 0.00147 1.91335 A2 1.90506 -0.00437 -0.00789 0.00000 -0.00759 1.89747 A3 1.89468 -0.01070 -0.02257 0.00000 -0.02254 1.87214 A4 1.90302 -0.00532 -0.01077 0.00000 -0.01103 1.89199 A5 1.90766 -0.00578 -0.00421 0.00000 -0.00440 1.90326 A6 1.94139 0.02328 0.04353 0.00000 0.04357 1.98496 A7 1.90387 -0.00498 -0.00958 0.00000 -0.00952 1.89434 A8 1.90430 -0.00411 -0.00896 0.00000 -0.00900 1.89531 A9 1.93983 0.02119 0.04132 0.00000 0.04137 1.98120 A10 1.91108 0.00213 0.00064 0.00000 0.00035 1.91144 A11 1.90137 -0.00645 -0.01311 0.00000 -0.01314 1.88824 A12 1.90324 -0.00788 -0.01047 0.00000 -0.01057 1.89267 A13 1.93543 0.00350 0.03509 0.00000 0.03200 1.96743 A14 1.98102 0.05747 0.09961 0.00000 0.09573 2.07675 A15 1.89572 -0.01528 -0.02110 0.00000 -0.02805 1.86767 A16 1.93689 0.00443 0.03716 0.00000 0.03420 1.97110 A17 1.98066 0.05737 0.09910 0.00000 0.09520 2.07586 A18 1.89444 -0.01602 -0.02291 0.00000 -0.02995 1.86449 A19 1.92507 0.01020 0.02043 0.00000 0.01557 1.94064 A20 1.97381 0.04363 0.08940 0.00000 0.08485 2.05866 A21 1.92833 0.00239 0.02505 0.00000 0.01804 1.94637 A22 1.92777 0.01139 0.02425 0.00000 0.01921 1.94698 A23 1.97235 0.04242 0.08733 0.00000 0.08258 2.05493 A24 1.92832 0.00248 0.02503 0.00000 0.01776 1.94608 D1 1.05031 0.00152 0.00441 0.00000 0.00438 1.05469 D2 3.13735 -0.00130 -0.00600 0.00000 -0.00598 3.13138 D3 -1.04646 -0.00048 0.00105 0.00000 0.00105 -1.04541 D4 3.13827 -0.00087 -0.00471 0.00000 -0.00470 3.13356 D5 -1.05788 -0.00369 -0.01511 0.00000 -0.01506 -1.07294 D6 1.04149 -0.00287 -0.00807 0.00000 -0.00803 1.03346 D7 -1.03991 0.00313 0.01032 0.00000 0.01026 -1.02964 D8 1.04714 0.00031 -0.00008 0.00000 -0.00009 1.04704 D9 -3.13668 0.00113 0.00696 0.00000 0.00693 -3.12974 D10 0.09652 -0.01534 -0.03803 0.00000 -0.03989 0.05663 D11 2.23529 0.00899 0.02476 0.00000 0.02710 2.26239 D12 -1.98801 -0.00900 -0.02407 0.00000 -0.02617 -2.01418 D13 0.15075 0.01533 0.03872 0.00000 0.04082 0.19158 D14 2.19289 -0.01335 -0.03524 0.00000 -0.03758 2.15531 D15 -1.95153 0.01098 0.02756 0.00000 0.02941 -1.92212 D16 2.62766 -0.01123 -0.02905 0.00000 -0.03111 2.59655 D17 -1.51593 0.01338 0.03491 0.00000 0.03691 -1.47902 D18 0.52941 -0.01407 -0.03451 0.00000 -0.03641 0.49300 D19 2.66901 0.01055 0.02946 0.00000 0.03160 2.70061 D20 -1.55552 -0.00820 -0.02112 0.00000 -0.02323 -1.57875 D21 0.58407 0.01642 0.04285 0.00000 0.04479 0.62886 D22 0.99521 -0.02131 -0.07280 0.00000 -0.06932 0.92589 D23 -1.17497 -0.06480 -0.18006 0.00000 -0.18145 -1.35642 D24 -3.12659 0.01183 0.02199 0.00000 0.02338 -3.10321 D25 0.98641 -0.03166 -0.08527 0.00000 -0.08875 0.89766 D26 0.99329 -0.02222 -0.07559 0.00000 -0.07206 0.92122 D27 -1.17593 -0.06541 -0.18148 0.00000 -0.18266 -1.35859 D28 -3.12783 0.01144 0.02017 0.00000 0.02136 -3.10648 D29 0.98613 -0.03175 -0.08571 0.00000 -0.08924 0.89689 Item Value Threshold Converged? Maximum Force 0.093539 0.000450 NO RMS Force 0.025459 0.000300 NO Maximum Displacement 0.579124 0.001800 NO RMS Displacement 0.131695 0.001200 NO Predicted change in Energy=-7.567692D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.176146 2.535344 -0.059647 2 1 0 -2.796440 3.031894 0.815831 3 1 0 -2.800790 3.020490 -0.940684 4 6 0 -2.672585 1.064938 -0.056903 5 1 0 -3.041196 0.578501 0.830189 6 1 0 -3.061339 0.568077 -0.926596 7 6 0 -1.115258 0.939320 -0.070644 8 1 0 -0.763351 0.059984 0.446632 9 6 0 -4.734781 2.667122 -0.028953 10 1 0 -5.090441 3.255848 0.801490 11 6 0 -5.414662 3.146034 -1.199335 12 1 0 -5.134759 2.577731 -2.073023 13 1 0 -5.398137 4.206588 -1.395192 14 6 0 -0.424264 0.991789 -1.327465 15 1 0 -0.695018 1.870227 -1.892247 16 1 0 -0.435221 0.107121 -1.943393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075733 0.000000 3 H 1.073538 1.756558 0.000000 4 C 1.554244 2.155440 2.149811 0.000000 5 H 2.153893 2.465614 3.026070 1.076767 0.000000 6 H 2.152886 3.029293 2.466255 1.074414 1.756931 7 C 2.606659 2.826849 2.815893 1.562445 2.156601 8 H 3.493609 3.619670 3.852324 2.215548 2.367394 9 C 1.564497 2.145667 2.167128 2.611595 2.822888 10 H 2.219281 2.304951 2.886705 3.373863 3.371708 11 C 2.585108 3.305905 2.629636 3.626995 4.042837 12 H 2.809207 3.744260 2.631661 3.523576 4.099826 13 H 3.084474 3.610728 2.891300 4.369167 4.865235 14 C 3.400408 3.792488 3.148508 2.583529 3.416813 15 H 3.155439 3.619272 2.581250 2.815625 3.819000 16 H 4.117941 4.662937 3.884465 3.079295 3.834849 6 7 8 9 10 6 H 0.000000 7 C 2.158172 0.000000 8 H 2.724824 1.079187 0.000000 9 C 2.830575 4.010983 4.774475 0.000000 10 H 3.785188 4.682841 5.391028 1.078299 0.000000 11 C 3.501196 4.962701 5.819588 1.435753 2.029896 12 H 3.106779 4.780199 5.638876 2.084753 2.953749 13 H 4.349594 5.547298 6.485976 2.162546 2.413296 14 C 2.700813 1.435209 2.032403 4.803481 5.606391 15 H 2.868371 2.088403 2.958378 4.519579 5.338156 16 H 2.853569 2.159212 2.412905 5.357696 6.254594 11 12 13 14 15 11 C 0.000000 12 H 1.079186 0.000000 13 H 1.078615 1.783815 0.000000 14 C 5.437026 5.025916 5.922747 0.000000 15 H 4.937899 4.499394 5.274938 1.078860 0.000000 16 H 5.880770 5.310969 6.460394 1.078019 1.782878 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 -0.529595 -0.292718 0.540534 2 1 0 -0.441722 -0.974368 1.368080 3 1 0 -0.411016 0.715509 0.889678 4 6 0 0.604625 -0.595885 -0.477951 5 1 0 0.492507 -1.609516 -0.823507 6 1 0 0.508812 0.079113 -1.308350 7 6 0 2.038965 -0.440988 0.121977 8 1 0 2.753511 -1.113704 -0.326935 9 6 0 -1.968261 -0.462609 -0.050254 10 1 0 -2.572233 -1.159777 0.508227 11 6 0 -2.773775 0.706410 -0.264563 12 1 0 -2.245559 1.441839 -0.851739 13 1 0 -3.253309 1.153913 0.591707 14 6 0 2.645433 0.859534 0.147736 15 1 0 2.003760 1.586790 0.620274 16 1 0 3.060892 1.237736 -0.772309 --------------------------------------------------------------------- Rotational constants (GHZ): 9.3184220 1.4866446 1.3876984 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 209.3667327645 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) = -231.455263789 A.U. after 14 cycles Convg = 0.4429D-08 -V/T = 2.0031 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.015568440 -0.055479750 0.000036882 2 1 -0.002080533 0.002929483 0.002429711 3 1 -0.000686852 0.003923140 -0.001776725 4 6 0.016699143 0.049032768 0.025668316 5 1 -0.000654013 -0.002273045 0.001804361 6 1 0.002090800 -0.004616123 -0.001691240 7 6 0.039740898 -0.063943206 -0.093944457 8 1 -0.009807994 -0.002402666 0.010873188 9 6 -0.039110539 0.098134912 -0.059766572 10 1 0.009374352 -0.004093076 0.012011567 11 6 0.089676292 -0.055635793 0.039126383 12 1 0.001730246 0.006311299 -0.008691098 13 1 -0.051007947 0.002821581 0.014130493 14 6 -0.089509327 0.035678122 0.057996415 15 1 -0.001357973 -0.001673844 -0.010259787 16 1 0.050471886 -0.008713802 0.012052564 ------------------------------------------------------------------- Cartesian Forces: Max 0.098134912 RMS 0.037515336 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.070970403 RMS 0.019974888 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 Maximum step size ( 0.424) exceeded in linear search. -- Step size scaled by 0.501 Quartic linear search produced a step of 1.00268. Iteration 1 RMS(Cart)= 0.12655165 RMS(Int)= 0.00804762 Iteration 2 RMS(Cart)= 0.00889634 RMS(Int)= 0.00288399 Iteration 3 RMS(Cart)= 0.00005769 RMS(Int)= 0.00288345 Iteration 4 RMS(Cart)= 0.00000015 RMS(Int)= 0.00288345 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03284 0.00260 0.00636 0.00000 0.00636 2.03921 R2 2.02869 0.00299 0.00393 0.00000 0.00393 2.03262 R3 2.93710 0.00146 0.01581 0.00000 0.01581 2.95291 R4 2.95647 -0.00668 0.02720 0.00000 0.02720 2.98367 R5 2.03480 0.00274 0.00751 0.00000 0.00751 2.04231 R6 2.03035 0.00275 0.00490 0.00000 0.00490 2.03525 R7 2.95259 -0.00692 0.02492 0.00000 0.02492 2.97751 R8 2.03937 0.00397 0.01020 0.00000 0.01020 2.04957 R9 2.71215 -0.07088 -0.11634 0.00000 -0.11634 2.59581 R10 2.03769 0.00392 0.00921 0.00000 0.00921 2.04690 R11 2.71318 -0.07097 -0.11574 0.00000 -0.11574 2.59744 R12 2.03937 0.00416 0.01020 0.00000 0.01020 2.04957 R13 2.03829 -0.00057 0.00956 0.00000 0.00956 2.04785 R14 2.03875 0.00435 0.00984 0.00000 0.00984 2.04859 R15 2.03716 -0.00025 0.00890 0.00000 0.00890 2.04606 A1 1.91335 0.00088 0.00148 0.00000 0.00114 1.91449 A2 1.89747 -0.00151 -0.00761 0.00000 -0.00725 1.89022 A3 1.87214 -0.00557 -0.02260 0.00000 -0.02255 1.84959 A4 1.89199 -0.00018 -0.01106 0.00000 -0.01136 1.88063 A5 1.90326 -0.00516 -0.00441 0.00000 -0.00465 1.89861 A6 1.98496 0.01135 0.04369 0.00000 0.04372 2.02869 A7 1.89434 -0.00144 -0.00955 0.00000 -0.00949 1.88485 A8 1.89531 0.00031 -0.00902 0.00000 -0.00908 1.88623 A9 1.98120 0.00938 0.04148 0.00000 0.04152 2.02272 A10 1.91144 0.00036 0.00035 0.00000 0.00002 1.91146 A11 1.88824 -0.00253 -0.01317 0.00000 -0.01321 1.87502 A12 1.89267 -0.00625 -0.01060 0.00000 -0.01072 1.88195 A13 1.96743 -0.00437 0.03208 0.00000 0.02853 1.99595 A14 2.07675 0.03700 0.09598 0.00000 0.09147 2.16822 A15 1.86767 -0.00318 -0.02812 0.00000 -0.03539 1.83229 A16 1.97110 -0.00358 0.03429 0.00000 0.03088 2.00198 A17 2.07586 0.03624 0.09545 0.00000 0.09091 2.16678 A18 1.86449 -0.00329 -0.03003 0.00000 -0.03738 1.82711 A19 1.94064 0.01358 0.01561 0.00000 0.00943 1.95007 A20 2.05866 0.03060 0.08508 0.00000 0.07931 2.13798 A21 1.94637 -0.00208 0.01808 0.00000 0.01021 1.95658 A22 1.94698 0.01342 0.01926 0.00000 0.01290 1.95987 A23 2.05493 0.03004 0.08281 0.00000 0.07684 2.13177 A24 1.94608 -0.00173 0.01781 0.00000 0.00972 1.95580 D1 1.05469 0.00010 0.00439 0.00000 0.00436 1.05906 D2 3.13138 -0.00011 -0.00599 0.00000 -0.00597 3.12541 D3 -1.04541 -0.00172 0.00106 0.00000 0.00106 -1.04435 D4 3.13356 0.00019 -0.00471 0.00000 -0.00471 3.12886 D5 -1.07294 -0.00001 -0.01510 0.00000 -0.01504 -1.08798 D6 1.03346 -0.00163 -0.00805 0.00000 -0.00801 1.02546 D7 -1.02964 0.00097 0.01029 0.00000 0.01023 -1.01942 D8 1.04704 0.00076 -0.00009 0.00000 -0.00011 1.04693 D9 -3.12974 -0.00086 0.00695 0.00000 0.00692 -3.12282 D10 0.05663 -0.01524 -0.04000 0.00000 -0.04193 0.01470 D11 2.26239 0.01014 0.02717 0.00000 0.02967 2.29206 D12 -2.01418 -0.01035 -0.02624 0.00000 -0.02845 -2.04263 D13 0.19158 0.01503 0.04093 0.00000 0.04315 0.23473 D14 2.15531 -0.01399 -0.03768 0.00000 -0.04018 2.11513 D15 -1.92212 0.01139 0.02949 0.00000 0.03141 -1.89071 D16 2.59655 -0.01172 -0.03119 0.00000 -0.03336 2.56319 D17 -1.47902 0.01366 0.03700 0.00000 0.03910 -1.43992 D18 0.49300 -0.01412 -0.03651 0.00000 -0.03851 0.45449 D19 2.70061 0.01126 0.03169 0.00000 0.03396 2.73456 D20 -1.57875 -0.00966 -0.02329 0.00000 -0.02552 -1.60427 D21 0.62886 0.01572 0.04491 0.00000 0.04694 0.67580 D22 0.92589 -0.01638 -0.06951 0.00000 -0.06573 0.86016 D23 -1.35642 -0.05697 -0.18193 0.00000 -0.18278 -1.53920 D24 -3.10321 0.00562 0.02344 0.00000 0.02429 -3.07892 D25 0.89766 -0.03497 -0.08898 0.00000 -0.09276 0.80491 D26 0.92122 -0.01694 -0.07226 0.00000 -0.06839 0.85284 D27 -1.35859 -0.05741 -0.18315 0.00000 -0.18380 -1.54239 D28 -3.10648 0.00533 0.02141 0.00000 0.02206 -3.08441 D29 0.89689 -0.03515 -0.08948 0.00000 -0.09335 0.80354 Item Value Threshold Converged? Maximum Force 0.070970 0.000450 NO RMS Force 0.019975 0.000300 NO Maximum Displacement 0.529490 0.001800 NO RMS Displacement 0.123964 0.001200 NO Predicted change in Energy=-5.581266D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.177840 2.547121 -0.105021 2 1 0 -2.787412 3.040845 0.771484 3 1 0 -2.793722 3.022508 -0.990127 4 6 0 -2.672841 1.068364 -0.101107 5 1 0 -3.045988 0.590506 0.793554 6 1 0 -3.077857 0.574689 -0.968397 7 6 0 -1.109239 0.875193 -0.122295 8 1 0 -0.758810 0.003402 0.419467 9 6 0 -4.742872 2.750328 -0.057298 10 1 0 -5.099122 3.325381 0.788673 11 6 0 -5.496594 3.189604 -1.119469 12 1 0 -5.269520 2.641026 -2.027115 13 1 0 -5.673961 4.241162 -1.312134 14 6 0 -0.340602 0.918995 -1.259912 15 1 0 -0.552984 1.792122 -1.866330 16 1 0 -0.155026 0.039762 -1.863912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079101 0.000000 3 H 1.075617 1.761717 0.000000 4 C 1.562613 2.159912 2.150267 0.000000 5 H 2.157120 2.464044 3.026515 1.080743 0.000000 6 H 2.155436 3.032074 2.464351 1.077008 1.762311 7 C 2.659841 2.881867 2.863840 1.575632 2.161209 8 H 3.549268 3.669496 3.904206 2.251368 2.390777 9 C 1.578890 2.143619 2.177943 2.667573 2.875447 10 H 2.257366 2.329219 2.927581 3.431133 3.419785 11 C 2.611227 3.307189 2.711119 3.675636 4.052214 12 H 2.842251 3.762031 2.711171 3.595207 4.135808 13 H 3.249233 3.756912 3.143975 4.532102 4.966634 14 C 3.469076 3.823048 3.242738 2.608540 3.412293 15 H 3.249939 3.675601 2.702312 2.851953 3.838481 16 H 4.303249 4.783436 4.077130 3.241126 3.965237 6 7 8 9 10 6 H 0.000000 7 C 2.163712 0.000000 8 H 2.762339 1.084585 0.000000 9 C 2.887175 4.089455 4.862680 0.000000 10 H 3.839156 4.769953 5.478154 1.083175 0.000000 11 C 3.565234 5.059619 5.913274 1.374507 1.953824 12 H 3.192808 4.904534 5.769691 2.041932 2.902765 13 H 4.505656 5.795011 6.716827 2.159659 2.362728 14 C 2.774183 1.373643 1.957939 4.917320 5.712347 15 H 2.943367 2.047398 2.909768 4.663252 5.483366 16 H 3.103390 2.154459 2.362138 5.626664 6.501968 11 12 13 14 15 11 C 0.000000 12 H 1.084584 0.000000 13 H 1.083676 1.798668 0.000000 14 C 5.635569 5.277141 6.283648 0.000000 15 H 5.191343 4.795019 5.703450 1.084066 0.000000 16 H 6.245642 5.740318 6.958079 1.082730 1.796981 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 -0.540581 -0.235851 0.538640 2 1 0 -0.450659 -0.900110 1.384295 3 1 0 -0.410081 0.781797 0.861618 4 6 0 0.606723 -0.566648 -0.469341 5 1 0 0.486843 -1.592798 -0.786600 6 1 0 0.503754 0.087070 -1.319044 7 6 0 2.074090 -0.411856 0.083370 8 1 0 2.785374 -1.117382 -0.332121 9 6 0 -2.014541 -0.413607 0.001295 10 1 0 -2.619286 -1.115700 0.562202 11 6 0 -2.863734 0.629563 -0.281439 12 1 0 -2.383870 1.382375 -0.897334 13 1 0 -3.515735 1.068190 0.464788 14 6 0 2.753360 0.780283 0.148886 15 1 0 2.164214 1.564428 0.610645 16 1 0 3.347540 1.150829 -0.676917 --------------------------------------------------------------------- Rotational constants (GHZ): 10.3679636 1.3952771 1.3245701 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 208.4113523605 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) = -231.508946300 A.U. after 13 cycles Convg = 0.9294D-08 -V/T = 2.0029 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.015867368 -0.045052429 0.002528303 2 1 -0.001303746 0.002400758 -0.000415616 3 1 -0.002778837 0.004816260 -0.001417960 4 6 0.015338941 0.040216380 0.024543472 5 1 0.000063178 -0.001991686 -0.001240384 6 1 0.003589170 -0.004648405 -0.000752179 7 6 0.026424369 -0.067121803 -0.050223098 8 1 -0.019854066 -0.001253392 0.013906346 9 6 -0.026186217 0.082034863 -0.017898734 10 1 0.019324965 -0.006310528 0.015093032 11 6 0.076394265 -0.041863489 -0.012328402 12 1 -0.001060812 0.010630713 -0.008561164 13 1 -0.043292091 -0.009899998 0.020322855 14 6 -0.074741803 0.043439982 0.005342654 15 1 0.000905146 -0.005540160 -0.011578383 16 1 0.043044907 0.000142935 0.022679258 ------------------------------------------------------------------- Cartesian Forces: Max 0.082034863 RMS 0.029532471 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.048926598 RMS 0.014738192 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 Maximum step size ( 0.424) exceeded in linear search. -- Step size scaled by 0.738 Quartic linear search produced a step of 1.00308. Iteration 1 RMS(Cart)= 0.11782084 RMS(Int)= 0.00726171 Iteration 2 RMS(Cart)= 0.00831178 RMS(Int)= 0.00268963 Iteration 3 RMS(Cart)= 0.00004339 RMS(Int)= 0.00268931 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00268931 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03921 0.00029 0.00638 0.00000 0.00638 2.04559 R2 2.03262 0.00230 0.00394 0.00000 0.00394 2.03656 R3 2.95291 -0.00475 0.01586 0.00000 0.01586 2.96877 R4 2.98367 -0.02061 0.02728 0.00000 0.02728 3.01095 R5 2.04231 -0.00017 0.00754 0.00000 0.00754 2.04985 R6 2.03525 0.00139 0.00492 0.00000 0.00492 2.04017 R7 2.97751 -0.02005 0.02500 0.00000 0.02500 3.00251 R8 2.04957 0.00154 0.01023 0.00000 0.01023 2.05980 R9 2.59581 -0.02963 -0.11670 0.00000 -0.11670 2.47911 R10 2.04690 0.00208 0.00924 0.00000 0.00924 2.05615 R11 2.59744 -0.03028 -0.11610 0.00000 -0.11610 2.48135 R12 2.04957 0.00157 0.01023 0.00000 0.01023 2.05980 R13 2.04785 -0.00613 0.00959 0.00000 0.00959 2.05744 R14 2.04859 0.00184 0.00987 0.00000 0.00987 2.05845 R15 2.04606 -0.00539 0.00893 0.00000 0.00893 2.05499 A1 1.91449 -0.00106 0.00114 0.00000 0.00081 1.91530 A2 1.89022 0.00122 -0.00728 0.00000 -0.00692 1.88329 A3 1.84959 -0.00080 -0.02262 0.00000 -0.02256 1.82703 A4 1.88063 0.00471 -0.01140 0.00000 -0.01171 1.86892 A5 1.89861 -0.00381 -0.00467 0.00000 -0.00492 1.89369 A6 2.02869 -0.00044 0.04386 0.00000 0.04388 2.07257 A7 1.88485 0.00197 -0.00952 0.00000 -0.00946 1.87539 A8 1.88623 0.00434 -0.00910 0.00000 -0.00916 1.87707 A9 2.02272 -0.00176 0.04165 0.00000 0.04169 2.06441 A10 1.91146 -0.00138 0.00002 0.00000 -0.00031 1.91115 A11 1.87502 0.00080 -0.01325 0.00000 -0.01329 1.86173 A12 1.88195 -0.00406 -0.01075 0.00000 -0.01088 1.87108 A13 1.99595 -0.01250 0.02861 0.00000 0.02518 2.02113 A14 2.16822 0.01727 0.09175 0.00000 0.08741 2.25563 A15 1.83229 0.01223 -0.03550 0.00000 -0.04183 1.79046 A16 2.00198 -0.01180 0.03097 0.00000 0.02766 2.02964 A17 2.16678 0.01543 0.09119 0.00000 0.08682 2.25359 A18 1.82711 0.01303 -0.03750 0.00000 -0.04389 1.78322 A19 1.95007 0.01802 0.00945 0.00000 0.00318 1.95325 A20 2.13798 0.01603 0.07956 0.00000 0.07367 2.21164 A21 1.95658 -0.00519 0.01025 0.00000 0.00296 1.95954 A22 1.95987 0.01679 0.01294 0.00000 0.00653 1.96641 A23 2.13177 0.01635 0.07707 0.00000 0.07102 2.20279 A24 1.95580 -0.00461 0.00975 0.00000 0.00232 1.95812 D1 1.05906 -0.00113 0.00438 0.00000 0.00435 1.06341 D2 3.12541 0.00068 -0.00599 0.00000 -0.00597 3.11944 D3 -1.04435 -0.00248 0.00107 0.00000 0.00108 -1.04327 D4 3.12886 0.00087 -0.00472 0.00000 -0.00472 3.12414 D5 -1.08798 0.00267 -0.01509 0.00000 -0.01503 -1.10301 D6 1.02546 -0.00048 -0.00803 0.00000 -0.00799 1.01747 D7 -1.01942 -0.00074 0.01026 0.00000 0.01019 -1.00922 D8 1.04693 0.00107 -0.00011 0.00000 -0.00012 1.04681 D9 -3.12282 -0.00208 0.00695 0.00000 0.00692 -3.11590 D10 0.01470 -0.01459 -0.04206 0.00000 -0.04371 -0.02901 D11 2.29206 0.01055 0.02976 0.00000 0.03198 2.32404 D12 -2.04263 -0.01099 -0.02853 0.00000 -0.03047 -2.07310 D13 0.23473 0.01415 0.04328 0.00000 0.04523 0.27995 D14 2.11513 -0.01388 -0.04031 0.00000 -0.04253 2.07259 D15 -1.89071 0.01126 0.03151 0.00000 0.03317 -1.85754 D16 2.56319 -0.01172 -0.03347 0.00000 -0.03537 2.52782 D17 -1.43992 0.01327 0.03922 0.00000 0.04105 -1.39887 D18 0.45449 -0.01370 -0.03862 0.00000 -0.04035 0.41414 D19 2.73456 0.01128 0.03406 0.00000 0.03607 2.77063 D20 -1.60427 -0.01037 -0.02560 0.00000 -0.02757 -1.63184 D21 0.67580 0.01462 0.04709 0.00000 0.04885 0.72465 D22 0.86016 -0.01261 -0.06594 0.00000 -0.06263 0.79753 D23 -1.53920 -0.04877 -0.18334 0.00000 -0.18351 -1.72271 D24 -3.07892 0.00021 0.02436 0.00000 0.02453 -3.05440 D25 0.80491 -0.03595 -0.09304 0.00000 -0.09636 0.70855 D26 0.85284 -0.01284 -0.06860 0.00000 -0.06517 0.78767 D27 -1.54239 -0.04893 -0.18437 0.00000 -0.18437 -1.72677 D28 -3.08441 0.00003 0.02213 0.00000 0.02214 -3.06227 D29 0.80354 -0.03605 -0.09364 0.00000 -0.09707 0.70648 Item Value Threshold Converged? Maximum Force 0.048927 0.000450 NO RMS Force 0.014738 0.000300 NO Maximum Displacement 0.464729 0.001800 NO RMS Displacement 0.115366 0.001200 NO Predicted change in Energy=-3.010368D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.182199 2.558952 -0.155920 2 1 0 -2.783254 3.051398 0.721634 3 1 0 -2.790828 3.025930 -1.044854 4 6 0 -2.669975 1.073803 -0.151154 5 1 0 -3.045931 0.602905 0.750819 6 1 0 -3.089231 0.582100 -1.016028 7 6 0 -1.102070 0.818142 -0.179213 8 1 0 -0.751774 -0.044305 0.387865 9 6 0 -4.751233 2.828671 -0.092086 10 1 0 -5.109354 3.388284 0.769581 11 6 0 -5.561381 3.234943 -1.042223 12 1 0 -5.389388 2.703569 -1.978255 13 1 0 -5.917158 4.251140 -1.203930 14 6 0 -0.274790 0.846223 -1.196988 15 1 0 -0.426720 1.714007 -1.837624 16 1 0 0.090897 -0.014755 -1.751561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082480 0.000000 3 H 1.077703 1.766688 0.000000 4 C 1.571008 2.164595 2.150373 0.000000 5 H 2.160293 2.462716 3.026643 1.084732 0.000000 6 H 2.157863 3.034885 2.462150 1.079609 1.767500 7 C 2.712545 2.936892 2.911282 1.588860 2.165614 8 H 3.602724 3.717753 3.954335 2.284776 2.411177 9 C 1.593327 2.141189 2.188577 2.722992 2.927897 10 H 2.293091 2.350858 2.966317 3.486423 3.466468 11 C 2.627356 3.295887 2.778427 3.718166 4.058339 12 H 2.865920 3.768597 2.779869 3.659186 4.165624 13 H 3.382576 3.868919 3.361604 4.663476 5.037321 14 C 3.531330 3.851791 3.332373 2.623446 3.395935 15 H 3.336874 3.727153 2.817558 2.878583 3.846408 16 H 4.459058 4.876344 4.248475 3.371747 4.059939 6 7 8 9 10 6 H 0.000000 7 C 2.169052 0.000000 8 H 2.797678 1.089999 0.000000 9 C 2.943298 4.167279 4.947729 0.000000 10 H 3.891525 4.854293 5.560295 1.088066 0.000000 11 C 3.626263 5.145014 5.994242 1.313072 1.873627 12 H 3.273719 5.017219 5.887002 1.995125 2.845673 13 H 4.636198 6.001715 6.904046 2.149185 2.300395 14 C 2.832593 1.311887 1.879444 5.018909 5.805383 15 H 3.007524 2.002249 2.854842 4.794872 5.614961 16 H 3.318201 2.142234 2.299589 5.855353 6.706671 11 12 13 14 15 11 C 0.000000 12 H 1.089997 0.000000 13 H 1.088753 1.809169 0.000000 14 C 5.803273 5.497201 6.590130 0.000000 15 H 5.413932 5.062320 6.081408 1.089287 0.000000 16 H 6.558349 6.121618 7.388808 1.087456 1.806641 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 -0.553065 -0.172535 0.533858 2 1 0 -0.463166 -0.809890 1.404179 3 1 0 -0.413219 0.856872 0.820575 4 6 0 0.611501 -0.538389 -0.455081 5 1 0 0.486718 -1.579261 -0.733754 6 1 0 0.503141 0.084478 -1.330210 7 6 0 2.108507 -0.378878 0.052861 8 1 0 2.816908 -1.119488 -0.318304 9 6 0 -2.058735 -0.362060 0.048339 10 1 0 -2.663793 -1.064775 0.617535 11 6 0 -2.940260 0.549432 -0.292619 12 1 0 -2.509947 1.306277 -0.948447 13 1 0 -3.737764 0.949316 0.331451 14 6 0 2.844944 0.703440 0.138268 15 1 0 2.309526 1.541500 0.582710 16 1 0 3.594244 1.028917 -0.579490 --------------------------------------------------------------------- Rotational constants (GHZ): 11.6333473 1.3213091 1.2722409 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 207.9402822595 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) = -231.536407837 A.U. after 12 cycles Convg = 0.6748D-08 -V/T = 2.0022 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.014521829 -0.033786168 0.004186160 2 1 -0.000610998 0.001795762 -0.003196577 3 1 -0.004192204 0.005719895 -0.000741326 4 6 0.012696897 0.030839144 0.022711501 5 1 0.000874014 -0.001749311 -0.004195647 6 1 0.004475676 -0.004723193 0.000432662 7 6 -0.006091925 -0.071644929 0.010883156 8 1 -0.030034954 -0.000763764 0.017862575 9 6 0.004662927 0.059823142 0.040740701 10 1 0.029438745 -0.008335879 0.019411271 11 6 0.038732775 -0.024985814 -0.079314169 12 1 -0.004399721 0.014175104 -0.008793528 13 1 -0.031984581 -0.019318968 0.024770415 14 6 -0.034880723 0.054748901 -0.062163089 15 1 0.003733638 -0.008679155 -0.012955976 16 1 0.032102263 0.006885235 0.030361871 ------------------------------------------------------------------- Cartesian Forces: Max 0.079314169 RMS 0.027864312 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.040317190 RMS 0.015847548 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 Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.00253 Eigenvalues --- 0.01044 0.01153 0.01564 0.01822 0.03451 Eigenvalues --- 0.03490 0.05244 0.05253 0.10008 0.10079 Eigenvalues --- 0.13285 0.13323 0.14217 0.14387 0.15603 Eigenvalues --- 0.16000 0.16000 0.16393 0.20582 0.22187 Eigenvalues --- 0.22286 0.22753 0.28441 0.28519 0.28519 Eigenvalues --- 0.28526 0.36746 0.37167 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37231 0.471421000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.04356296D-01. Quartic linear search produced a step of 0.35365. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.508 Iteration 1 RMS(Cart)= 0.06392438 RMS(Int)= 0.00881612 Iteration 2 RMS(Cart)= 0.00873095 RMS(Int)= 0.00195569 Iteration 3 RMS(Cart)= 0.00017875 RMS(Int)= 0.00194994 Iteration 4 RMS(Cart)= 0.00000050 RMS(Int)= 0.00194994 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04559 -0.00200 0.00226 -0.00350 -0.00124 2.04435 R2 2.03656 0.00157 0.00139 0.00070 0.00209 2.03865 R3 2.96877 -0.01022 0.00561 -0.01646 -0.01085 2.95792 R4 3.01095 -0.03241 0.00965 -0.04738 -0.03773 2.97322 R5 2.04985 -0.00303 0.00267 -0.00481 -0.00215 2.04770 R6 2.04017 0.00007 0.00174 -0.00107 0.00066 2.04083 R7 3.00251 -0.03129 0.00884 -0.04539 -0.03655 2.96596 R8 2.05980 0.00024 0.00362 -0.00267 0.00095 2.06075 R9 2.47911 0.03646 -0.04127 0.05657 0.01529 2.49440 R10 2.05615 0.00140 0.00327 -0.00129 0.00198 2.05812 R11 2.48135 0.03506 -0.04106 0.05482 0.01376 2.49511 R12 2.05980 -0.00005 0.00362 -0.00288 0.00074 2.06054 R13 2.05744 -0.01126 0.00339 -0.01378 -0.01039 2.04705 R14 2.05845 0.00018 0.00349 -0.00248 0.00101 2.05947 R15 2.05499 -0.01014 0.00316 -0.01246 -0.00930 2.04569 A1 1.91530 -0.00296 0.00029 -0.00494 -0.00480 1.91049 A2 1.88329 0.00379 -0.00245 0.00855 0.00613 1.88943 A3 1.82703 0.00367 -0.00798 0.00872 0.00077 1.82780 A4 1.86892 0.00934 -0.00414 0.02058 0.01634 1.88525 A5 1.89369 -0.00200 -0.00174 -0.00657 -0.00831 1.88538 A6 2.07257 -0.01193 0.01552 -0.02630 -0.01075 2.06182 A7 1.87539 0.00530 -0.00335 0.01283 0.00947 1.88487 A8 1.87707 0.00801 -0.00324 0.01648 0.01316 1.89022 A9 2.06441 -0.01236 0.01474 -0.02680 -0.01203 2.05238 A10 1.91115 -0.00304 -0.00011 -0.00497 -0.00522 1.90593 A11 1.86173 0.00369 -0.00470 0.00856 0.00390 1.86564 A12 1.87108 -0.00155 -0.00385 -0.00580 -0.00963 1.86145 A13 2.02113 -0.02079 0.00890 -0.03194 -0.02561 1.99551 A14 2.25563 -0.00195 0.03091 -0.01135 0.01772 2.27334 A15 1.79046 0.03057 -0.01479 0.07842 0.06171 1.85217 A16 2.02964 -0.02019 0.00978 -0.03168 -0.02439 2.00525 A17 2.25359 -0.00490 0.03070 -0.01512 0.01378 2.26738 A18 1.78322 0.03239 -0.01552 0.08165 0.06425 1.84747 A19 1.95325 0.02386 0.00112 0.05791 0.05317 2.00642 A20 2.21164 0.00088 0.02605 0.00517 0.02551 2.23715 A21 1.95954 -0.00705 0.00105 0.00401 -0.00128 1.95826 A22 1.96641 0.02170 0.00231 0.05324 0.04963 2.01604 A23 2.20279 0.00210 0.02512 0.00781 0.02716 2.22995 A24 1.95812 -0.00626 0.00082 0.00559 0.00003 1.95815 D1 1.06341 -0.00219 0.00154 -0.00550 -0.00403 1.05937 D2 3.11944 0.00120 -0.00211 0.00400 0.00191 3.12135 D3 -1.04327 -0.00291 0.00038 -0.00892 -0.00858 -1.05185 D4 3.12414 0.00126 -0.00167 0.00406 0.00241 3.12655 D5 -1.10301 0.00465 -0.00532 0.01356 0.00835 -1.09466 D6 1.01747 0.00054 -0.00283 0.00065 -0.00214 1.01533 D7 -1.00922 -0.00210 0.00360 -0.00629 -0.00275 -1.01197 D8 1.04681 0.00129 -0.00004 0.00321 0.00320 1.05001 D9 -3.11590 -0.00283 0.00245 -0.00971 -0.00729 -3.12319 D10 -0.02901 -0.01341 -0.01546 -0.04834 -0.06359 -0.09260 D11 2.32404 0.01032 0.01131 0.03879 0.04998 2.37402 D12 -2.07310 -0.01094 -0.01078 -0.04403 -0.05462 -2.12772 D13 0.27995 0.01279 0.01599 0.04310 0.05895 0.33890 D14 2.07259 -0.01305 -0.01504 -0.04679 -0.06173 2.01087 D15 -1.85754 0.01069 0.01173 0.04035 0.05184 -1.80570 D16 2.52782 -0.01114 -0.01251 -0.03893 -0.05128 2.47654 D17 -1.39887 0.01237 0.01452 0.04693 0.06121 -1.33766 D18 0.41414 -0.01279 -0.01427 -0.04473 -0.05878 0.35536 D19 2.77063 0.01073 0.01276 0.04113 0.05371 2.82434 D20 -1.63184 -0.01035 -0.00975 -0.04040 -0.04993 -1.68177 D21 0.72465 0.01316 0.01728 0.04546 0.06256 0.78721 D22 0.79753 -0.01009 -0.02215 -0.06537 -0.08733 0.71020 D23 -1.72271 -0.04032 -0.06490 -0.18892 -0.25578 -1.97848 D24 -3.05440 -0.00437 0.00867 -0.01982 -0.00919 -3.06358 D25 0.70855 -0.03460 -0.03408 -0.14337 -0.17763 0.53092 D26 0.78767 -0.01006 -0.02305 -0.06555 -0.08835 0.69932 D27 -1.72677 -0.04019 -0.06520 -0.18867 -0.25579 -1.98256 D28 -3.06227 -0.00438 0.00783 -0.01986 -0.01012 -3.07239 D29 0.70648 -0.03451 -0.03433 -0.14298 -0.17755 0.52892 Item Value Threshold Converged? Maximum Force 0.040317 0.000450 NO RMS Force 0.015848 0.000300 NO Maximum Displacement 0.271039 0.001800 NO RMS Displacement 0.070384 0.001200 NO Predicted change in Energy=-5.243723D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.157599 2.565874 -0.166371 2 1 0 -2.743863 3.053195 0.706374 3 1 0 -2.766409 3.031540 -1.057413 4 6 0 -2.694954 1.070563 -0.158559 5 1 0 -3.075175 0.607222 0.744173 6 1 0 -3.124386 0.578207 -1.018494 7 6 0 -1.151908 0.786771 -0.201764 8 1 0 -0.832287 -0.054342 0.414324 9 6 0 -4.700665 2.865408 -0.097853 10 1 0 -5.027487 3.383767 0.802512 11 6 0 -5.534410 3.238203 -1.051388 12 1 0 -5.381497 2.748625 -2.013614 13 1 0 -6.060586 4.179899 -1.150324 14 6 0 -0.301489 0.847000 -1.209488 15 1 0 -0.435939 1.689668 -1.887387 16 1 0 0.234266 0.029407 -1.674665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081824 0.000000 3 H 1.078809 1.764064 0.000000 4 C 1.565265 2.163639 2.158349 0.000000 5 H 2.161528 2.468599 3.036176 1.083596 0.000000 6 H 2.162877 3.040647 2.479617 1.079961 1.763593 7 C 2.681278 2.914741 2.894431 1.569520 2.150811 8 H 3.551030 3.660083 3.928040 2.250141 2.361570 9 C 1.573362 2.123940 2.165572 2.692217 2.906997 10 H 2.259240 2.309428 2.948874 3.422759 3.394721 11 C 2.623836 3.303196 2.775712 3.682162 4.024170 12 H 2.896797 3.801081 2.798759 3.670782 4.184510 13 H 3.464184 3.964522 3.489837 4.688181 5.026511 14 C 3.492847 3.808283 3.297145 2.623567 3.401120 15 H 3.337224 3.730056 2.814349 2.911234 3.881026 16 H 4.495927 4.866405 4.289271 3.458744 4.139692 6 7 8 9 10 6 H 0.000000 7 C 2.145044 0.000000 8 H 2.776114 1.090501 0.000000 9 C 2.926350 4.114025 4.873563 0.000000 10 H 3.848249 4.772114 5.437921 1.089112 0.000000 11 C 3.589551 5.092907 5.924452 1.320354 1.927461 12 H 3.285655 5.002109 5.869142 2.036495 2.908487 13 H 4.648745 6.042201 6.907389 2.164478 2.348337 14 C 2.842090 1.319980 1.931561 4.966131 5.728733 15 H 3.036127 2.041852 2.914882 4.772073 5.584607 16 H 3.465874 2.159749 2.347003 5.906165 6.713731 11 12 13 14 15 11 C 0.000000 12 H 1.090389 0.000000 13 H 1.083254 1.804155 0.000000 14 C 5.755546 5.483546 6.654240 0.000000 15 H 5.393631 5.059236 6.195253 1.089823 0.000000 16 H 6.630420 6.248666 7.558219 1.082535 1.803024 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 -0.537543 -0.159722 0.547018 2 1 0 -0.437156 -0.783029 1.425513 3 1 0 -0.399968 0.874269 0.822272 4 6 0 0.595350 -0.547189 -0.461188 5 1 0 0.465905 -1.590031 -0.725582 6 1 0 0.483386 0.060361 -1.347000 7 6 0 2.081319 -0.378480 0.015074 8 1 0 2.754331 -1.166334 -0.324828 9 6 0 -2.031874 -0.347685 0.091920 10 1 0 -2.593534 -1.089670 0.657748 11 6 0 -2.916187 0.549447 -0.303653 12 1 0 -2.518689 1.334530 -0.947539 13 1 0 -3.832069 0.850034 0.190561 14 6 0 2.820433 0.708601 0.134713 15 1 0 2.309859 1.580781 0.542548 16 1 0 3.698944 0.979254 -0.436994 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5327108 1.3406290 1.2905419 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 208.4953273183 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) = -231.584674637 A.U. after 12 cycles Convg = 0.2460D-08 -V/T = 2.0025 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.014705651 -0.028327835 0.000087324 2 1 0.001215275 0.001237948 -0.002608306 3 1 -0.001470368 0.003571534 -0.000347173 4 6 0.012844839 0.027864690 0.015872660 5 1 -0.000222067 -0.001106088 -0.003008037 6 1 0.001509120 -0.003231248 0.000453948 7 6 0.003370839 -0.064445393 0.002120799 8 1 -0.021322856 0.002309437 0.009944548 9 6 -0.003834381 0.056338190 0.029387070 10 1 0.020894794 -0.008071281 0.010156833 11 6 0.034661300 -0.022180193 -0.059812308 12 1 -0.000916755 0.011931675 -0.002824327 13 1 -0.022275197 -0.019273484 0.023380945 14 6 -0.032343702 0.044893095 -0.044858062 15 1 0.000534803 -0.009256191 -0.007094425 16 1 0.022060009 0.007745145 0.029148511 ------------------------------------------------------------------- Cartesian Forces: Max 0.064445393 RMS 0.022861925 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.033354318 RMS 0.011571450 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 Trust test= 9.20D-01 RLast= 5.19D-01 DXMaxT set to 6.00D-01 Maximum step size ( 0.600) exceeded in linear search. -- Step size scaled by 0.578 Quartic linear search produced a step of 1.15609. Iteration 1 RMS(Cart)= 0.06915216 RMS(Int)= 0.01464908 Iteration 2 RMS(Cart)= 0.01451515 RMS(Int)= 0.00372231 Iteration 3 RMS(Cart)= 0.00045067 RMS(Int)= 0.00370163 Iteration 4 RMS(Cart)= 0.00000159 RMS(Int)= 0.00370163 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00370163 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04435 -0.00108 -0.00143 0.00000 -0.00143 2.04292 R2 2.03865 0.00130 0.00242 0.00000 0.00242 2.04107 R3 2.95792 -0.00856 -0.01255 0.00000 -0.01255 2.94538 R4 2.97322 -0.02440 -0.04362 0.00000 -0.04362 2.92961 R5 2.04770 -0.00196 -0.00248 0.00000 -0.00248 2.04522 R6 2.04083 0.00051 0.00077 0.00000 0.00077 2.04160 R7 2.96596 -0.02355 -0.04225 0.00000 -0.04225 2.92371 R8 2.06075 -0.00241 0.00110 0.00000 0.00110 2.06184 R9 2.49440 0.01311 0.01768 0.00000 0.01768 2.51208 R10 2.05812 -0.00172 0.00229 0.00000 0.00229 2.06041 R11 2.49511 0.01277 0.01591 0.00000 0.01591 2.51102 R12 2.06054 -0.00299 0.00086 0.00000 0.00086 2.06139 R13 2.04705 -0.00807 -0.01201 0.00000 -0.01201 2.03504 R14 2.05947 -0.00281 0.00117 0.00000 0.00117 2.06064 R15 2.04569 -0.00746 -0.01075 0.00000 -0.01075 2.03494 A1 1.91049 -0.00279 -0.00555 0.00000 -0.00577 1.90472 A2 1.88943 0.00265 0.00709 0.00000 0.00700 1.89643 A3 1.82780 0.00450 0.00089 0.00000 0.00095 1.82875 A4 1.88525 0.00647 0.01889 0.00000 0.01878 1.90403 A5 1.88538 0.00050 -0.00960 0.00000 -0.00948 1.87590 A6 2.06182 -0.01132 -0.01243 0.00000 -0.01236 2.04946 A7 1.88487 0.00405 0.01095 0.00000 0.01090 1.89577 A8 1.89022 0.00510 0.01521 0.00000 0.01501 1.90524 A9 2.05238 -0.01070 -0.01391 0.00000 -0.01385 2.03853 A10 1.90593 -0.00267 -0.00604 0.00000 -0.00624 1.89969 A11 1.86564 0.00363 0.00451 0.00000 0.00463 1.87026 A12 1.86145 0.00066 -0.01113 0.00000 -0.01103 1.85042 A13 1.99551 -0.01104 -0.02961 0.00000 -0.03421 1.96130 A14 2.27334 -0.00721 0.02048 0.00000 0.01746 2.29081 A15 1.85217 0.02350 0.07135 0.00000 0.06909 1.92125 A16 2.00525 -0.01063 -0.02819 0.00000 -0.03270 1.97255 A17 2.26738 -0.00885 0.01593 0.00000 0.01302 2.28039 A18 1.84747 0.02461 0.07428 0.00000 0.07211 1.91958 A19 2.00642 0.01635 0.06147 0.00000 0.05028 2.05670 A20 2.23715 -0.00865 0.02949 0.00000 0.01839 2.25555 A21 1.95826 -0.00014 -0.00148 0.00000 -0.01294 1.94532 A22 2.01604 0.01516 0.05738 0.00000 0.04613 2.06217 A23 2.22995 -0.00787 0.03140 0.00000 0.02023 2.25018 A24 1.95815 0.00023 0.00004 0.00000 -0.01147 1.94668 D1 1.05937 -0.00090 -0.00466 0.00000 -0.00483 1.05454 D2 3.12135 0.00093 0.00221 0.00000 0.00225 3.12360 D3 -1.05185 -0.00155 -0.00992 0.00000 -0.01003 -1.06187 D4 3.12655 0.00080 0.00278 0.00000 0.00280 3.12935 D5 -1.09466 0.00263 0.00965 0.00000 0.00989 -1.08477 D6 1.01533 0.00015 -0.00247 0.00000 -0.00239 1.01294 D7 -1.01197 -0.00135 -0.00317 0.00000 -0.00330 -1.01527 D8 1.05001 0.00048 0.00370 0.00000 0.00378 1.05379 D9 -3.12319 -0.00200 -0.00843 0.00000 -0.00849 -3.13168 D10 -0.09260 -0.00991 -0.07351 0.00000 -0.07211 -0.16471 D11 2.37402 0.00834 0.05778 0.00000 0.05637 2.43039 D12 -2.12772 -0.00916 -0.06314 0.00000 -0.06169 -2.18941 D13 0.33890 0.00909 0.06815 0.00000 0.06679 0.40569 D14 2.01087 -0.01002 -0.07136 0.00000 -0.07000 1.94087 D15 -1.80570 0.00823 0.05993 0.00000 0.05848 -1.74722 D16 2.47654 -0.00819 -0.05928 0.00000 -0.05794 2.41860 D17 -1.33766 0.00976 0.07076 0.00000 0.06925 -1.26842 D18 0.35536 -0.00917 -0.06795 0.00000 -0.06653 0.28883 D19 2.82434 0.00878 0.06209 0.00000 0.06065 2.88499 D20 -1.68177 -0.00818 -0.05772 0.00000 -0.05619 -1.73796 D21 0.78721 0.00977 0.07233 0.00000 0.07099 0.85820 D22 0.71020 -0.01207 -0.10096 0.00000 -0.10277 0.60743 D23 -1.97848 -0.03333 -0.29570 0.00000 -0.29966 -2.27814 D24 -3.06358 -0.00419 -0.01062 0.00000 -0.00666 -3.07025 D25 0.53092 -0.02546 -0.20536 0.00000 -0.20355 0.32736 D26 0.69932 -0.01221 -0.10215 0.00000 -0.10389 0.59543 D27 -1.98256 -0.03335 -0.29572 0.00000 -0.29966 -2.28222 D28 -3.07239 -0.00427 -0.01170 0.00000 -0.00775 -3.08014 D29 0.52892 -0.02542 -0.20527 0.00000 -0.20352 0.32540 Item Value Threshold Converged? Maximum Force 0.033354 0.000450 NO RMS Force 0.011571 0.000300 NO Maximum Displacement 0.259760 0.001800 NO RMS Displacement 0.080671 0.001200 NO Predicted change in Energy=-4.015321D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.127818 2.573597 -0.180087 2 1 0 -2.695946 3.053728 0.686899 3 1 0 -2.736232 3.037457 -1.073444 4 6 0 -2.724817 1.068014 -0.168790 5 1 0 -3.110145 0.613925 0.734903 6 1 0 -3.167503 0.575998 -1.022688 7 6 0 -1.211841 0.750399 -0.229893 8 1 0 -0.930595 -0.062202 0.441702 9 6 0 -4.639623 2.908695 -0.105726 10 1 0 -4.926967 3.375656 0.836709 11 6 0 -5.499435 3.246752 -1.060754 12 1 0 -5.365809 2.801347 -2.047514 13 1 0 -6.198045 4.065790 -1.089545 14 6 0 -0.336223 0.843176 -1.225796 15 1 0 -0.453837 1.658735 -1.940004 16 1 0 0.370447 0.109942 -1.575910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081067 0.000000 3 H 1.080089 1.760879 0.000000 4 C 1.558626 2.162429 2.167310 0.000000 5 H 2.162830 2.475178 3.046873 1.082283 0.000000 6 H 2.168399 3.046999 2.499471 1.080367 1.758935 7 C 2.645278 2.889359 2.875062 1.547161 2.133778 8 H 3.487384 3.589652 3.894082 2.206654 2.300772 9 C 1.550282 2.104083 2.139148 2.656796 2.883041 10 H 2.216780 2.259101 2.926156 3.344504 3.307321 11 C 2.617877 3.309245 2.771148 3.638819 3.983073 12 H 2.923654 3.829997 2.814114 3.675443 4.196985 13 H 3.532711 4.055208 3.611354 4.679504 4.977862 14 C 3.446863 3.756759 3.255476 2.621678 3.404634 15 H 3.329332 3.724739 2.803770 2.939983 3.911870 16 H 4.500642 4.815490 4.298171 3.532499 4.208132 6 7 8 9 10 6 H 0.000000 7 C 2.117440 0.000000 8 H 2.748726 1.091081 0.000000 9 C 2.906791 4.052572 4.783596 0.000000 10 H 3.793568 4.672449 5.286388 1.090323 0.000000 11 C 3.545742 5.030464 5.837881 1.328774 1.986128 12 H 3.291656 4.976503 5.836714 2.075913 2.973408 13 H 4.622478 6.049218 6.865206 2.176109 2.408812 14 C 2.851103 1.329337 1.988349 4.903078 5.634032 15 H 3.062315 2.079454 2.976818 4.737909 5.537766 16 H 3.611144 2.173841 2.406886 5.924125 6.674446 11 12 13 14 15 11 C 0.000000 12 H 1.090842 0.000000 13 H 1.076897 1.791406 0.000000 14 C 5.697647 5.459523 6.690647 0.000000 15 H 5.362177 5.044263 6.285946 1.090442 0.000000 16 H 6.675364 6.353795 7.683123 1.076845 1.791862 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 -0.518605 -0.141759 0.562558 2 1 0 -0.404810 -0.745622 1.451999 3 1 0 -0.383058 0.898164 0.820976 4 6 0 0.575653 -0.558255 -0.466251 5 1 0 0.440426 -1.603967 -0.710250 6 1 0 0.457978 0.028061 -1.366017 7 6 0 2.048800 -0.378394 -0.028993 8 1 0 2.676357 -1.219450 -0.327748 9 6 0 -1.999746 -0.328519 0.144571 10 1 0 -2.506351 -1.112153 0.708550 11 6 0 -2.887448 0.548228 -0.312529 12 1 0 -2.523820 1.357782 -0.946827 13 1 0 -3.898560 0.726244 0.012541 14 6 0 2.791179 0.713933 0.122116 15 1 0 2.305495 1.619800 0.486232 16 1 0 3.777350 0.919730 -0.258291 --------------------------------------------------------------------- Rotational constants (GHZ): 11.4005253 1.3663732 1.3155074 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 209.3146195803 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) = -231.625062313 A.U. after 12 cycles Convg = 0.3131D-08 -V/T = 2.0027 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.013119713 -0.020984103 -0.005072269 2 1 0.003371756 0.000454299 -0.001985786 3 1 0.001673755 0.000938699 -0.000145643 4 6 0.011049852 0.023924266 0.007290216 5 1 -0.001355177 -0.000313132 -0.001694033 6 1 -0.002070781 -0.001361629 0.000332885 7 6 0.014846218 -0.056339919 -0.004515221 8 1 -0.011000052 0.004777629 0.002433912 9 6 -0.014126204 0.051315232 0.019361274 10 1 0.010730321 -0.007463409 0.001540913 11 6 0.030695389 -0.023102655 -0.039570286 12 1 0.003178581 0.009701593 0.002037232 13 1 -0.012704895 -0.015048745 0.021693426 14 6 -0.030083873 0.038113641 -0.025431381 15 1 -0.003160828 -0.009434933 -0.002151259 16 1 0.012075651 0.004823166 0.025876021 ------------------------------------------------------------------- Cartesian Forces: Max 0.056339919 RMS 0.018437414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.025091023 RMS 0.008901860 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 6 7 Maximum step size ( 0.600) exceeded in linear search. -- Step size scaled by 0.501 Quartic linear search produced a step of 1.00259. Iteration 1 RMS(Cart)= 0.06920132 RMS(Int)= 0.01510966 Iteration 2 RMS(Cart)= 0.01485546 RMS(Int)= 0.00360404 Iteration 3 RMS(Cart)= 0.00045507 RMS(Int)= 0.00358149 Iteration 4 RMS(Cart)= 0.00000128 RMS(Int)= 0.00358149 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00358149 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04292 -0.00004 -0.00144 0.00000 -0.00144 2.04148 R2 2.04107 0.00113 0.00242 0.00000 0.00242 2.04350 R3 2.94538 -0.00654 -0.01258 0.00000 -0.01258 2.93280 R4 2.92961 -0.01376 -0.04373 0.00000 -0.04373 2.88588 R5 2.04522 -0.00080 -0.00249 0.00000 -0.00249 2.04273 R6 2.04160 0.00121 0.00077 0.00000 0.00077 2.04237 R7 2.92371 -0.01308 -0.04236 0.00000 -0.04236 2.88135 R8 2.06184 -0.00490 0.00110 0.00000 0.00110 2.06294 R9 2.51208 -0.01033 0.01773 0.00000 0.01773 2.52981 R10 2.06041 -0.00469 0.00229 0.00000 0.00229 2.06270 R11 2.51102 -0.00955 0.01595 0.00000 0.01595 2.52697 R12 2.06139 -0.00541 0.00086 0.00000 0.00086 2.06225 R13 2.03504 -0.00378 -0.01204 0.00000 -0.01204 2.02300 R14 2.06064 -0.00531 0.00117 0.00000 0.00117 2.06181 R15 2.03494 -0.00377 -0.01078 0.00000 -0.01078 2.02416 A1 1.90472 -0.00256 -0.00579 0.00000 -0.00602 1.89870 A2 1.89643 0.00146 0.00702 0.00000 0.00692 1.90335 A3 1.82875 0.00566 0.00095 0.00000 0.00101 1.82976 A4 1.90403 0.00328 0.01883 0.00000 0.01871 1.92274 A5 1.87590 0.00357 -0.00950 0.00000 -0.00937 1.86654 A6 2.04946 -0.01118 -0.01239 0.00000 -0.01232 2.03714 A7 1.89577 0.00276 0.01093 0.00000 0.01088 1.90665 A8 1.90524 0.00179 0.01505 0.00000 0.01484 1.92008 A9 2.03853 -0.00907 -0.01388 0.00000 -0.01381 2.02472 A10 1.89969 -0.00221 -0.00626 0.00000 -0.00647 1.89322 A11 1.87026 0.00350 0.00464 0.00000 0.00476 1.87502 A12 1.85042 0.00339 -0.01106 0.00000 -0.01094 1.83948 A13 1.96130 0.00077 -0.03430 0.00000 -0.03888 1.92242 A14 2.29081 -0.01353 0.01751 0.00000 0.01412 2.30493 A15 1.92125 0.01581 0.06927 0.00000 0.06681 1.98806 A16 1.97255 0.00071 -0.03278 0.00000 -0.03732 1.93524 A17 2.28039 -0.01370 0.01305 0.00000 0.00973 2.29013 A18 1.91958 0.01622 0.07230 0.00000 0.06992 1.98950 A19 2.05670 0.01063 0.05041 0.00000 0.03980 2.09650 A20 2.25555 -0.01600 0.01844 0.00000 0.00783 2.26338 A21 1.94532 0.00737 -0.01297 0.00000 -0.02361 1.92171 A22 2.06217 0.01037 0.04625 0.00000 0.03556 2.09773 A23 2.25018 -0.01571 0.02028 0.00000 0.00959 2.25978 A24 1.94668 0.00732 -0.01150 0.00000 -0.02221 1.92447 D1 1.05454 0.00060 -0.00484 0.00000 -0.00502 1.04952 D2 3.12360 0.00056 0.00226 0.00000 0.00230 3.12590 D3 -1.06187 0.00013 -0.01005 0.00000 -0.01017 -1.07204 D4 3.12935 0.00025 0.00281 0.00000 0.00284 3.13219 D5 -1.08477 0.00021 0.00991 0.00000 0.01016 -1.07462 D6 1.01294 -0.00022 -0.00240 0.00000 -0.00231 1.01063 D7 -1.01527 -0.00048 -0.00331 0.00000 -0.00344 -1.01871 D8 1.05379 -0.00051 0.00379 0.00000 0.00388 1.05767 D9 -3.13168 -0.00095 -0.00851 0.00000 -0.00858 -3.14027 D10 -0.16471 -0.00643 -0.07230 0.00000 -0.07056 -0.23527 D11 2.43039 0.00670 0.05651 0.00000 0.05475 2.48514 D12 -2.18941 -0.00782 -0.06185 0.00000 -0.06004 -2.24945 D13 0.40569 0.00531 0.06696 0.00000 0.06527 0.47096 D14 1.94087 -0.00713 -0.07018 0.00000 -0.06847 1.87239 D15 -1.74722 0.00600 0.05863 0.00000 0.05684 -1.69038 D16 2.41860 -0.00537 -0.05809 0.00000 -0.05643 2.36218 D17 -1.26842 0.00733 0.06943 0.00000 0.06758 -1.20083 D18 0.28883 -0.00558 -0.06670 0.00000 -0.06497 0.22386 D19 2.88499 0.00712 0.06081 0.00000 0.05905 2.94404 D20 -1.73796 -0.00634 -0.05634 0.00000 -0.05448 -1.79245 D21 0.85820 0.00636 0.07117 0.00000 0.06953 0.92773 D22 0.60743 -0.01304 -0.10303 0.00000 -0.10592 0.50151 D23 -2.27814 -0.02483 -0.30043 0.00000 -0.30376 -2.58190 D24 -3.07025 -0.00386 -0.00668 0.00000 -0.00335 -3.07360 D25 0.32736 -0.01565 -0.20408 0.00000 -0.20119 0.12617 D26 0.59543 -0.01339 -0.10416 0.00000 -0.10702 0.48841 D27 -2.28222 -0.02509 -0.30044 0.00000 -0.30380 -2.58602 D28 -3.08014 -0.00394 -0.00777 0.00000 -0.00441 -3.08455 D29 0.32540 -0.01564 -0.20405 0.00000 -0.20119 0.12421 Item Value Threshold Converged? Maximum Force 0.025091 0.000450 NO RMS Force 0.008902 0.000300 NO Maximum Displacement 0.273690 0.001800 NO RMS Displacement 0.081215 0.001200 NO Predicted change in Energy=-2.455199D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.096876 2.580599 -0.194374 2 1 0 -2.646006 3.052230 0.666639 3 1 0 -2.704347 3.042484 -1.089890 4 6 0 -2.755541 1.066702 -0.179555 5 1 0 -3.146028 0.622302 0.725164 6 1 0 -3.212845 0.576131 -1.027073 7 6 0 -1.274148 0.714528 -0.258874 8 1 0 -1.033571 -0.064812 0.466715 9 6 0 -4.576026 2.951795 -0.113816 10 1 0 -4.821112 3.362864 0.867207 11 6 0 -5.460574 3.259015 -1.068456 12 1 0 -5.341798 2.855553 -2.075450 13 1 0 -6.301207 3.920959 -1.034015 14 6 0 -0.374969 0.835568 -1.243250 15 1 0 -0.480812 1.624849 -1.989072 16 1 0 0.471472 0.220241 -1.471836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080307 0.000000 3 H 1.081372 1.757524 0.000000 4 C 1.551970 2.161102 2.176015 0.000000 5 H 2.163999 2.481532 3.057251 1.080966 0.000000 6 H 2.173644 3.053036 2.519010 1.080774 1.754118 7 C 2.609353 2.864162 2.855772 1.524745 2.116784 8 H 3.419425 3.515092 3.856138 2.159438 2.236380 9 C 1.527141 2.084268 2.112847 2.621461 2.859252 10 H 2.170687 2.206311 2.900614 3.261081 3.215084 11 C 2.609853 3.312869 2.764802 3.593547 3.940361 12 H 2.941721 3.850328 2.821776 3.671938 4.201459 13 H 3.573415 4.124004 3.703004 4.631266 4.891932 14 C 3.399126 3.703900 3.212476 2.617632 3.405716 15 H 3.313336 3.711911 2.786095 2.959776 3.933898 16 H 4.465010 4.723548 4.265767 3.577723 4.251443 6 7 8 9 10 6 H 0.000000 7 C 2.089936 0.000000 8 H 2.718722 1.091663 0.000000 9 C 2.887227 3.991091 4.688915 0.000000 10 H 3.733724 4.567571 5.123947 1.091536 0.000000 11 C 3.500265 4.965481 5.744818 1.337215 2.041197 12 H 3.290486 4.942642 5.792405 2.108003 3.031123 13 H 4.552570 6.012767 6.773961 2.182268 2.473215 14 C 2.857898 1.338719 2.041671 4.837656 5.532580 15 H 3.080464 2.109893 3.031730 4.695546 5.478798 16 H 3.728092 2.182380 2.470706 5.897698 6.584729 11 12 13 14 15 11 C 0.000000 12 H 1.091296 0.000000 13 H 1.070523 1.772045 0.000000 14 C 5.636224 5.426075 6.684587 0.000000 15 H 5.321284 5.015105 6.329396 1.091063 0.000000 16 H 6.677277 6.411188 7.730212 1.071140 1.774064 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 -0.498714 -0.120663 0.578098 2 1 0 -0.370375 -0.701190 1.480084 3 1 0 -0.364773 0.925804 0.815442 4 6 0 0.555052 -0.571008 -0.468505 5 1 0 0.413843 -1.620088 -0.687548 6 1 0 0.430252 -0.010208 -1.383929 7 6 0 2.014953 -0.379599 -0.072401 8 1 0 2.592597 -1.271332 -0.323136 9 6 0 -1.966248 -0.306723 0.198773 10 1 0 -2.412860 -1.127522 0.762934 11 6 0 -2.857376 0.545453 -0.318752 12 1 0 -2.523047 1.373227 -0.946400 13 1 0 -3.917190 0.596211 -0.176495 14 6 0 2.760494 0.718633 0.101448 15 1 0 2.294965 1.653503 0.417229 16 1 0 3.807614 0.865048 -0.070147 --------------------------------------------------------------------- Rotational constants (GHZ): 11.2296095 1.3964921 1.3452048 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.3195363315 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) = -231.649723410 A.U. after 11 cycles Convg = 0.9383D-08 -V/T = 2.0027 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009202676 -0.012672385 -0.010740283 2 1 0.005593821 -0.000498011 -0.001425502 3 1 0.004788704 -0.001895469 -0.000207154 4 6 0.006735935 0.019644950 -0.001942886 5 1 -0.002388119 0.000553077 -0.000451012 6 1 -0.005806000 0.000708329 0.000064120 7 6 0.027231085 -0.048385737 -0.007905560 8 1 -0.000408718 0.006047358 -0.003541109 9 6 -0.025280627 0.045288943 0.012172024 10 1 0.000295668 -0.006434841 -0.005022955 11 6 0.028769239 -0.027688149 -0.022229990 12 1 0.007372999 0.007905126 0.005248017 13 1 -0.006289967 -0.007201986 0.020533488 14 6 -0.029732631 0.035688217 -0.007357981 15 1 -0.006901209 -0.009321519 0.001268186 16 1 0.005222497 -0.001737905 0.021538597 ------------------------------------------------------------------- Cartesian Forces: Max 0.048385737 RMS 0.016191506 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.030230970 RMS 0.009373967 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 7 8 Maximum step size ( 0.600) exceeded in linear search. -- Step size scaled by 0.927 Quartic linear search produced a step of 1.00236. Iteration 1 RMS(Cart)= 0.07033762 RMS(Int)= 0.01546715 Iteration 2 RMS(Cart)= 0.01527693 RMS(Int)= 0.00332049 Iteration 3 RMS(Cart)= 0.00045519 RMS(Int)= 0.00329497 Iteration 4 RMS(Cart)= 0.00000111 RMS(Int)= 0.00329497 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00329497 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04148 0.00098 -0.00144 0.00000 -0.00144 2.04005 R2 2.04350 0.00110 0.00243 0.00000 0.00243 2.04593 R3 2.93280 -0.00443 -0.01261 0.00000 -0.01261 2.92019 R4 2.88588 -0.00126 -0.04383 0.00000 -0.04383 2.84205 R5 2.04273 0.00026 -0.00249 0.00000 -0.00249 2.04024 R6 2.04237 0.00208 0.00077 0.00000 0.00077 2.04314 R7 2.88135 -0.00058 -0.04246 0.00000 -0.04246 2.83889 R8 2.06294 -0.00676 0.00110 0.00000 0.00110 2.06405 R9 2.52981 -0.03023 0.01777 0.00000 0.01777 2.54758 R10 2.06270 -0.00700 0.00230 0.00000 0.00230 2.06500 R11 2.52697 -0.02848 0.01599 0.00000 0.01599 2.54296 R12 2.06225 -0.00696 0.00086 0.00000 0.00086 2.06311 R13 2.02300 0.00115 -0.01207 0.00000 -0.01207 2.01092 R14 2.06181 -0.00694 0.00118 0.00000 0.00118 2.06299 R15 2.02416 0.00053 -0.01081 0.00000 -0.01081 2.01336 A1 1.89870 -0.00229 -0.00604 0.00000 -0.00626 1.89243 A2 1.90335 0.00038 0.00694 0.00000 0.00684 1.91019 A3 1.82976 0.00702 0.00101 0.00000 0.00107 1.83083 A4 1.92274 0.00022 0.01875 0.00000 0.01863 1.94137 A5 1.86654 0.00686 -0.00939 0.00000 -0.00925 1.85729 A6 2.03714 -0.01160 -0.01235 0.00000 -0.01227 2.02487 A7 1.90665 0.00157 0.01090 0.00000 0.01084 1.91749 A8 1.92008 -0.00150 0.01488 0.00000 0.01466 1.93474 A9 2.02472 -0.00765 -0.01385 0.00000 -0.01377 2.01095 A10 1.89322 -0.00169 -0.00649 0.00000 -0.00669 1.88652 A11 1.87502 0.00335 0.00477 0.00000 0.00489 1.87990 A12 1.83948 0.00629 -0.01097 0.00000 -0.01085 1.82863 A13 1.92242 0.01300 -0.03897 0.00000 -0.04319 1.87923 A14 2.30493 -0.01966 0.01415 0.00000 0.01068 2.31561 A15 1.98806 0.00820 0.06696 0.00000 0.06439 2.05246 A16 1.93524 0.01221 -0.03740 0.00000 -0.04164 1.89359 A17 2.29013 -0.01846 0.00976 0.00000 0.00630 2.29643 A18 1.98950 0.00810 0.07008 0.00000 0.06757 2.05707 A19 2.09650 0.00606 0.03989 0.00000 0.03049 2.12699 A20 2.26338 -0.01992 0.00785 0.00000 -0.00154 2.26184 A21 1.92171 0.01398 -0.02366 0.00000 -0.03311 1.88860 A22 2.09773 0.00660 0.03564 0.00000 0.02616 2.12389 A23 2.25978 -0.02007 0.00962 0.00000 0.00014 2.25992 A24 1.92447 0.01358 -0.02226 0.00000 -0.03181 1.89267 D1 1.04952 0.00214 -0.00503 0.00000 -0.00520 1.04432 D2 3.12590 0.00013 0.00231 0.00000 0.00235 3.12825 D3 -1.07204 0.00192 -0.01019 0.00000 -0.01030 -1.08234 D4 3.13219 -0.00029 0.00284 0.00000 0.00287 3.13506 D5 -1.07462 -0.00231 0.01018 0.00000 0.01042 -1.06420 D6 1.01063 -0.00051 -0.00232 0.00000 -0.00223 1.00839 D7 -1.01871 0.00043 -0.00345 0.00000 -0.00357 -1.02228 D8 1.05767 -0.00158 0.00389 0.00000 0.00398 1.06165 D9 -3.14027 0.00021 -0.00860 0.00000 -0.00868 3.13424 D10 -0.23527 -0.00343 -0.07072 0.00000 -0.06872 -0.30399 D11 2.48514 0.00557 0.05488 0.00000 0.05287 2.53801 D12 -2.24945 -0.00709 -0.06018 0.00000 -0.05812 -2.30757 D13 0.47096 0.00191 0.06542 0.00000 0.06347 0.53443 D14 1.87239 -0.00477 -0.06864 0.00000 -0.06667 1.80572 D15 -1.69038 0.00423 0.05697 0.00000 0.05492 -1.63547 D16 2.36218 -0.00305 -0.05656 0.00000 -0.05468 2.30749 D17 -1.20083 0.00535 0.06774 0.00000 0.06568 -1.13515 D18 0.22386 -0.00247 -0.06512 0.00000 -0.06316 0.16070 D19 2.94404 0.00593 0.05918 0.00000 0.05720 3.00124 D20 -1.79245 -0.00508 -0.05461 0.00000 -0.05254 -1.84499 D21 0.92773 0.00332 0.06969 0.00000 0.06783 0.99555 D22 0.50151 -0.01267 -0.10617 0.00000 -0.10975 0.39176 D23 -2.58190 -0.01585 -0.30448 0.00000 -0.30714 -2.88905 D24 -3.07360 -0.00348 -0.00336 0.00000 -0.00070 -3.07430 D25 0.12617 -0.00665 -0.20167 0.00000 -0.19809 -0.07192 D26 0.48841 -0.01324 -0.10727 0.00000 -0.11088 0.37753 D27 -2.58602 -0.01638 -0.30452 0.00000 -0.30729 -2.89331 D28 -3.08455 -0.00351 -0.00442 0.00000 -0.00165 -3.08620 D29 0.12421 -0.00664 -0.20166 0.00000 -0.19806 -0.07385 Item Value Threshold Converged? Maximum Force 0.030231 0.000450 NO RMS Force 0.009374 0.000300 NO Maximum Displacement 0.324202 0.001800 NO RMS Displacement 0.082939 0.001200 NO Predicted change in Energy=-9.078040D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.065135 2.586454 -0.207958 2 1 0 -2.594672 3.048359 0.646867 3 1 0 -2.671228 3.046318 -1.105460 4 6 0 -2.786853 1.066531 -0.189523 5 1 0 -3.182400 0.632121 0.716274 6 1 0 -3.259898 0.578438 -1.030327 7 6 0 -1.338517 0.679753 -0.287271 8 1 0 -1.139999 -0.061211 0.490266 9 6 0 -4.510302 2.993606 -0.120938 10 1 0 -4.711151 3.344132 0.894393 11 6 0 -5.418156 3.273508 -1.073987 12 1 0 -5.308818 2.911753 -2.098243 13 1 0 -6.366132 3.749398 -0.988826 14 6 0 -0.417487 0.825446 -1.260878 15 1 0 -0.517634 1.588054 -2.035589 16 1 0 0.533992 0.358350 -1.368738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079545 0.000000 3 H 1.082658 1.754000 0.000000 4 C 1.545299 2.159659 2.184461 0.000000 5 H 2.165034 2.487660 3.067305 1.079646 0.000000 6 H 2.178612 3.058760 2.538229 1.081183 1.749143 7 C 2.573521 2.839161 2.836579 1.502275 2.099827 8 H 3.347208 3.436572 3.814150 2.108565 2.168684 9 C 1.503946 2.064500 2.086685 2.586233 2.835642 10 H 2.120996 2.151334 2.872176 3.172581 3.118303 11 C 2.599761 3.314226 2.756487 3.546375 3.896224 12 H 2.951797 3.862755 2.821454 3.661742 4.199985 13 H 3.585913 4.170235 3.763010 4.543996 4.770842 14 C 3.349601 3.649790 3.167929 2.611479 3.404592 15 H 3.290411 3.693529 2.762181 2.971415 3.948105 16 H 4.389256 4.592096 4.191410 3.594451 4.270104 6 7 8 9 10 6 H 0.000000 7 C 2.062547 0.000000 8 H 2.686136 1.092246 0.000000 9 C 2.867671 3.929606 4.589600 0.000000 10 H 3.668753 4.457568 4.951042 1.092752 0.000000 11 C 3.453026 4.897953 5.645340 1.345677 2.092693 12 H 3.283729 4.901503 5.737416 2.134024 3.082212 13 H 4.439077 5.932269 6.634827 2.183702 2.539629 14 C 2.862423 1.348122 2.091576 4.769855 5.424438 15 H 3.090289 2.134356 3.080155 4.645736 5.408715 16 H 3.815306 2.186129 2.536567 5.826361 6.445788 11 12 13 14 15 11 C 0.000000 12 H 1.091752 0.000000 13 H 1.064135 1.746531 0.000000 14 C 5.570873 5.383212 6.633995 0.000000 15 H 5.270726 4.971071 6.322346 1.091685 0.000000 16 H 6.634236 6.417980 7.697743 1.065422 1.750080 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 -0.478105 -0.096618 0.593199 2 1 0 -0.334427 -0.649309 1.509336 3 1 0 -0.345596 0.956884 0.804681 4 6 0 0.533871 -0.586179 -0.467075 5 1 0 0.386751 -1.638923 -0.656077 6 1 0 0.400863 -0.055839 -1.399815 7 6 0 1.979793 -0.383002 -0.113718 8 1 0 2.503679 -1.321473 -0.308184 9 6 0 -1.931334 -0.282377 0.253387 10 1 0 -2.313538 -1.135094 0.819867 11 6 0 -2.825665 0.540704 -0.324156 12 1 0 -2.516215 1.382350 -0.946888 13 1 0 -3.886001 0.464282 -0.371380 14 6 0 2.727987 0.722631 0.073936 15 1 0 2.277647 1.682532 0.333861 16 1 0 3.787559 0.823634 0.121163 --------------------------------------------------------------------- Rotational constants (GHZ): 11.0078382 1.4316731 1.3802431 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5075896019 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) = -231.658746450 A.U. after 11 cycles Convg = 0.8595D-08 -V/T = 2.0025 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002540512 -0.003628442 -0.016956639 2 1 0.007890175 -0.001637941 -0.000923408 3 1 0.007828455 -0.004965400 -0.000524903 4 6 -0.000497519 0.015311038 -0.011676246 5 1 -0.003372560 0.001519793 0.000711619 6 1 -0.009670066 0.003015170 -0.000350194 7 6 0.040737454 -0.040702580 -0.008539825 8 1 0.010466699 0.006089413 -0.008133640 9 6 -0.037527104 0.038496087 0.007445852 10 1 -0.010381458 -0.004932120 -0.009649342 11 6 0.029758267 -0.034690704 -0.008329955 12 1 0.011728312 0.006585280 0.007182166 13 1 -0.004212197 0.002948237 0.020589418 14 6 -0.032103953 0.036673225 0.008382266 15 1 -0.010761565 -0.009086231 0.003465897 16 1 0.002657572 -0.010994824 0.017306933 ------------------------------------------------------------------- Cartesian Forces: Max 0.040737454 RMS 0.016860260 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.046732378 RMS 0.012114683 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 Eigenvalues --- 0.00233 0.00237 0.00237 0.00237 0.00237 Eigenvalues --- 0.00282 0.00322 0.00367 0.02445 0.03647 Eigenvalues --- 0.03737 0.05098 0.05119 0.09755 0.09972 Eigenvalues --- 0.12173 0.13043 0.13120 0.15649 0.15890 Eigenvalues --- 0.15999 0.16000 0.16254 0.20451 0.21788 Eigenvalues --- 0.22078 0.22134 0.26788 0.28518 0.28519 Eigenvalues --- 0.28545 0.36759 0.36996 0.37225 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37250 0.518281000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.40853855D-02. Quartic linear search produced a step of 0.06916. Iteration 1 RMS(Cart)= 0.13602650 RMS(Int)= 0.01015686 Iteration 2 RMS(Cart)= 0.01185864 RMS(Int)= 0.00084829 Iteration 3 RMS(Cart)= 0.00012016 RMS(Int)= 0.00084105 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00084105 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04005 0.00201 -0.00010 0.00263 0.00253 2.04258 R2 2.04593 0.00117 0.00017 -0.00044 -0.00027 2.04566 R3 2.92019 -0.00224 -0.00087 -0.00636 -0.00723 2.91296 R4 2.84205 0.01349 -0.00303 0.04715 0.04412 2.88617 R5 2.04024 0.00122 -0.00017 0.00107 0.00089 2.04113 R6 2.04314 0.00314 0.00005 0.00440 0.00446 2.04760 R7 2.83889 0.01443 -0.00294 0.04958 0.04664 2.88553 R8 2.06405 -0.00802 0.00008 -0.02256 -0.02248 2.04156 R9 2.54758 -0.04673 0.00123 -0.07413 -0.07290 2.47468 R10 2.06500 -0.00864 0.00016 -0.02421 -0.02405 2.04095 R11 2.54296 -0.04415 0.00111 -0.06620 -0.06509 2.47787 R12 2.06311 -0.00775 0.00006 -0.02225 -0.02219 2.04092 R13 2.01092 0.00672 -0.00083 0.01688 0.01605 2.02697 R14 2.06299 -0.00782 0.00008 -0.02254 -0.02246 2.04053 R15 2.01336 0.00544 -0.00075 0.01361 0.01286 2.02622 A1 1.89243 -0.00195 -0.00043 -0.00786 -0.01048 1.88196 A2 1.91019 -0.00063 0.00047 -0.01304 -0.01180 1.89840 A3 1.83083 0.00859 0.00007 0.05532 0.05458 1.88541 A4 1.94137 -0.00274 0.00129 -0.03037 -0.02849 1.91288 A5 1.85729 0.01033 -0.00064 0.05705 0.05508 1.91236 A6 2.02487 -0.01249 -0.00085 -0.05386 -0.05430 1.97057 A7 1.91749 0.00040 0.00075 -0.00756 -0.00676 1.91072 A8 1.93474 -0.00478 0.00101 -0.03338 -0.03196 1.90278 A9 2.01095 -0.00635 -0.00095 -0.03099 -0.03173 1.97921 A10 1.88652 -0.00111 -0.00046 -0.00494 -0.00661 1.87991 A11 1.87990 0.00318 0.00034 0.01951 0.01935 1.89925 A12 1.82863 0.00932 -0.00075 0.06193 0.06076 1.88939 A13 1.87923 0.02552 -0.00299 0.13427 0.13038 2.00961 A14 2.31561 -0.02511 0.00074 -0.11745 -0.11776 2.19784 A15 2.05246 0.00019 0.00445 0.00524 0.00845 2.06091 A16 1.89359 0.02378 -0.00288 0.12759 0.12328 2.01687 A17 2.29643 -0.02265 0.00044 -0.10621 -0.10739 2.18904 A18 2.05707 -0.00022 0.00467 0.00496 0.00779 2.06486 A19 2.12699 0.00127 0.00211 0.00867 0.00992 2.13692 A20 2.26184 -0.02065 -0.00011 -0.12125 -0.12221 2.13963 A21 1.88860 0.01969 -0.00229 0.12031 0.11716 2.00577 A22 2.12389 0.00253 0.00181 0.01500 0.01598 2.13988 A23 2.25992 -0.02117 0.00001 -0.12320 -0.12402 2.13590 A24 1.89267 0.01897 -0.00220 0.11645 0.11342 2.00609 D1 1.04432 0.00376 -0.00036 0.03293 0.03263 1.07695 D2 3.12825 -0.00038 0.00016 0.00094 0.00114 3.12939 D3 -1.08234 0.00381 -0.00071 0.03535 0.03476 -1.04758 D4 3.13506 -0.00080 0.00020 -0.00444 -0.00451 3.13055 D5 -1.06420 -0.00494 0.00072 -0.03643 -0.03600 -1.10019 D6 1.00839 -0.00074 -0.00015 -0.00201 -0.00238 1.00602 D7 -1.02228 0.00139 -0.00025 0.00676 0.00668 -1.01560 D8 1.06165 -0.00274 0.00028 -0.02523 -0.02481 1.03684 D9 3.13424 0.00145 -0.00060 0.00918 0.00881 -3.14014 D10 -0.30399 -0.00078 -0.00475 -0.05638 -0.06065 -0.36464 D11 2.53801 0.00483 0.00366 0.06086 0.06660 2.60460 D12 -2.30757 -0.00686 -0.00402 -0.09676 -0.10294 -2.41051 D13 0.53443 -0.00125 0.00439 0.02048 0.02431 0.55874 D14 1.80572 -0.00283 -0.00461 -0.06503 -0.07036 1.73536 D15 -1.63547 0.00277 0.00380 0.05221 0.05689 -1.57858 D16 2.30749 -0.00114 -0.00378 -0.03802 -0.04222 2.26527 D17 -1.13515 0.00369 0.00454 0.06465 0.06998 -1.06517 D18 0.16070 0.00026 -0.00437 -0.02190 -0.02636 0.13434 D19 3.00124 0.00509 0.00396 0.08077 0.08584 3.08708 D20 -1.84499 -0.00429 -0.00363 -0.05423 -0.05917 -1.90415 D21 0.99555 0.00053 0.00469 0.04843 0.05303 1.04859 D22 0.39176 -0.01122 -0.00759 -0.22309 -0.22990 0.16187 D23 -2.88905 -0.00628 -0.02124 -0.12823 -0.14866 -3.03771 D24 -3.07430 -0.00330 -0.00005 -0.09840 -0.09926 3.10963 D25 -0.07192 0.00165 -0.01370 -0.00355 -0.01803 -0.08995 D26 0.37753 -0.01198 -0.00767 -0.23700 -0.24363 0.13390 D27 -2.89331 -0.00704 -0.02125 -0.14147 -0.16165 -3.05496 D28 -3.08620 -0.00323 -0.00011 -0.09696 -0.09815 3.09884 D29 -0.07385 0.00171 -0.01370 -0.00142 -0.01616 -0.09001 Item Value Threshold Converged? Maximum Force 0.046732 0.000450 NO RMS Force 0.012115 0.000300 NO Maximum Displacement 0.558845 0.001800 NO RMS Displacement 0.137295 0.001200 NO Predicted change in Energy=-3.006744D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.017454 2.600099 -0.197674 2 1 0 -2.488221 3.029964 0.641040 3 1 0 -2.588363 3.007303 -1.104264 4 6 0 -2.823784 1.071003 -0.175393 5 1 0 -3.242683 0.668166 0.735048 6 1 0 -3.363088 0.634566 -1.007701 7 6 0 -1.361383 0.643411 -0.276098 8 1 0 -1.038624 -0.067670 0.470456 9 6 0 -4.483630 3.015157 -0.094324 10 1 0 -4.813822 3.318695 0.888167 11 6 0 -5.293395 3.203739 -1.108251 12 1 0 -5.016570 2.961112 -2.123591 13 1 0 -6.294264 3.570229 -0.987934 14 6 0 -0.553156 0.898787 -1.274325 15 1 0 -0.813362 1.574351 -2.075496 16 1 0 0.437412 0.492096 -1.329597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080885 0.000000 3 H 1.082516 1.748321 0.000000 4 C 1.541473 2.148649 2.160436 0.000000 5 H 2.157096 2.481157 3.046763 1.080119 0.000000 6 H 2.153817 3.036720 2.497880 1.083541 1.747227 7 C 2.564634 2.794018 2.789144 1.526956 2.135959 8 H 3.388090 3.424290 3.786409 2.213706 2.338662 9 C 1.527294 2.126649 2.147574 2.557615 2.781397 10 H 2.218641 2.356451 3.003233 3.184891 3.085000 11 C 2.524567 3.310471 2.712158 3.393783 3.745971 12 H 2.799277 3.747062 2.633884 3.489455 4.071375 13 H 3.507585 4.175094 3.750216 4.353227 4.550031 14 C 3.182201 3.457602 2.935444 2.528451 3.365164 15 H 3.071872 3.507638 2.479370 2.811681 3.823864 16 H 4.202502 4.345516 3.941111 3.507523 4.223371 6 7 8 9 10 6 H 0.000000 7 C 2.131231 0.000000 8 H 2.842747 1.080348 0.000000 9 C 2.785154 3.925130 4.657345 0.000000 10 H 3.592143 4.520176 5.088622 1.080023 0.000000 11 C 3.215097 4.765342 5.594418 1.311233 2.056426 12 H 3.064642 4.705886 5.632642 2.098778 3.039680 13 H 4.148530 5.779818 6.556139 2.094049 2.403067 14 C 2.834893 1.309544 2.052799 4.617364 5.355894 15 H 2.919672 2.098764 3.037903 4.412690 5.275388 16 H 3.816767 2.090076 2.394204 5.666426 6.362672 11 12 13 14 15 11 C 0.000000 12 H 1.080007 0.000000 13 H 1.072627 1.814729 0.000000 14 C 5.273542 4.989639 6.338686 0.000000 15 H 4.864275 4.426328 5.933516 1.079800 0.000000 16 H 6.343828 6.039237 7.409932 1.072230 1.814408 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 -0.447664 -0.099516 0.625890 2 1 0 -0.240102 -0.645694 1.535241 3 1 0 -0.262825 0.949343 0.819721 4 6 0 0.504565 -0.596699 -0.479645 5 1 0 0.326096 -1.645964 -0.663627 6 1 0 0.291567 -0.060344 -1.396715 7 6 0 1.980721 -0.399877 -0.142274 8 1 0 2.601243 -1.275073 -0.269310 9 6 0 -1.920682 -0.303598 0.277760 10 1 0 -2.388788 -1.169649 0.721926 11 6 0 -2.681746 0.563904 -0.344777 12 1 0 -2.289751 1.471747 -0.779032 13 1 0 -3.731547 0.406097 -0.498219 14 6 0 2.571280 0.747170 0.082288 15 1 0 2.024246 1.671729 0.191439 16 1 0 3.631026 0.829510 0.223125 --------------------------------------------------------------------- Rotational constants (GHZ): 10.5266734 1.5351303 1.4736066 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 214.5366350446 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) = -231.684172105 A.U. after 11 cycles Convg = 0.9714D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008156472 0.001412473 0.000496033 2 1 0.003153828 0.000839245 0.000338260 3 1 -0.000080611 -0.000348758 -0.000498346 4 6 0.006732885 0.000117735 -0.001801656 5 1 -0.002235882 -0.000179543 0.001413032 6 1 -0.002200748 -0.000063353 0.000467672 7 6 -0.009920861 -0.018611258 0.003856304 8 1 0.000587562 0.005522736 0.001260162 9 6 0.010311783 0.014668127 0.006786354 10 1 -0.000272106 -0.006922899 -0.000589276 11 6 -0.004552101 -0.008044097 -0.011769968 12 1 0.001683091 0.002431658 0.003016896 13 1 -0.000574900 -0.000164705 0.002256702 14 6 0.006190389 0.014187111 -0.008349882 15 1 -0.001330478 -0.003764505 0.001387959 16 1 0.000664621 -0.001079968 0.001729752 ------------------------------------------------------------------- Cartesian Forces: Max 0.018611258 RMS 0.005823151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009219893 RMS 0.002630678 Search for a local minimum. Step number 10 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 Trust test= 8.46D-01 RLast= 6.17D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00236 0.00237 0.00237 0.00237 0.00246 Eigenvalues --- 0.00266 0.00278 0.00292 0.02808 0.03906 Eigenvalues --- 0.03934 0.05271 0.05303 0.09301 0.09511 Eigenvalues --- 0.12442 0.12775 0.12884 0.15792 0.15863 Eigenvalues --- 0.15998 0.16000 0.16572 0.19284 0.21774 Eigenvalues --- 0.21993 0.22044 0.26919 0.28517 0.28521 Eigenvalues --- 0.28801 0.36653 0.36996 0.37145 0.37229 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37231 Eigenvalues --- 0.37257 0.546801000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.00918071D-02. Quartic linear search produced a step of 0.16679. Iteration 1 RMS(Cart)= 0.07085179 RMS(Int)= 0.02101398 Iteration 2 RMS(Cart)= 0.01892162 RMS(Int)= 0.00529085 Iteration 3 RMS(Cart)= 0.00052240 RMS(Int)= 0.00526151 Iteration 4 RMS(Cart)= 0.00000103 RMS(Int)= 0.00526151 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00526151 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04258 0.00214 0.00042 0.00512 0.00554 2.04812 R2 2.04566 0.00025 -0.00004 0.00107 0.00103 2.04668 R3 2.91296 0.00365 -0.00121 0.01136 0.01015 2.92311 R4 2.88617 -0.00582 0.00736 -0.03700 -0.02964 2.85653 R5 2.04113 0.00213 0.00015 0.00498 0.00513 2.04626 R6 2.04760 0.00076 0.00074 0.00148 0.00223 2.04982 R7 2.88553 -0.00259 0.00778 -0.02465 -0.01687 2.86866 R8 2.04156 -0.00259 -0.00375 -0.00469 -0.00844 2.03313 R9 2.47468 0.00922 -0.01216 0.04562 0.03346 2.50814 R10 2.04095 -0.00240 -0.00401 -0.00359 -0.00760 2.03334 R11 2.47787 0.00632 -0.01086 0.03325 0.02239 2.50026 R12 2.04092 -0.00295 -0.00370 -0.00559 -0.00929 2.03163 R13 2.02697 0.00073 0.00268 -0.00284 -0.00016 2.02681 R14 2.04053 -0.00306 -0.00375 -0.00574 -0.00948 2.03105 R15 2.02622 0.00093 0.00215 -0.00150 0.00065 2.02687 A1 1.88196 -0.00093 -0.00175 -0.00396 -0.00612 1.87584 A2 1.89840 0.00022 -0.00197 0.00356 0.00189 1.90029 A3 1.88541 0.00288 0.00910 0.01805 0.02704 1.91245 A4 1.91288 0.00129 -0.00475 0.00866 0.00390 1.91678 A5 1.91236 0.00090 0.00919 -0.00916 -0.00033 1.91203 A6 1.97057 -0.00425 -0.00906 -0.01649 -0.02547 1.94510 A7 1.91072 -0.00038 -0.00113 -0.00788 -0.00899 1.90173 A8 1.90278 0.00010 -0.00533 0.00803 0.00282 1.90560 A9 1.97921 -0.00211 -0.00529 -0.00781 -0.01305 1.96616 A10 1.87991 -0.00084 -0.00110 -0.01047 -0.01189 1.86802 A11 1.89925 0.00139 0.00323 0.00719 0.01022 1.90947 A12 1.88939 0.00189 0.01013 0.01083 0.02087 1.91026 A13 2.00961 0.00212 0.02175 0.00364 0.01023 2.01984 A14 2.19784 -0.00395 -0.01964 0.00797 -0.02682 2.17102 A15 2.06091 0.00250 0.00141 0.03708 0.02314 2.08405 A16 2.01687 0.00128 0.02056 -0.00095 0.00210 2.01898 A17 2.18904 -0.00375 -0.01791 0.00676 -0.02872 2.16033 A18 2.06486 0.00313 0.00130 0.04191 0.02521 2.09007 A19 2.13692 -0.00085 0.00166 -0.00086 -0.00425 2.13267 A20 2.13963 -0.00172 -0.02038 0.01413 -0.01130 2.12833 A21 2.00577 0.00263 0.01954 -0.00656 0.00789 2.01366 A22 2.13988 -0.00023 0.00267 0.00246 -0.00202 2.13785 A23 2.13590 -0.00178 -0.02069 0.01546 -0.01238 2.12352 A24 2.00609 0.00210 0.01892 -0.00793 0.00375 2.00984 D1 1.07695 0.00092 0.00544 0.01293 0.01842 1.09538 D2 3.12939 -0.00025 0.00019 0.00043 0.00065 3.13004 D3 -1.04758 0.00084 0.00580 0.01476 0.02056 -1.02702 D4 3.13055 0.00067 -0.00075 0.01516 0.01438 -3.13826 D5 -1.10019 -0.00050 -0.00600 0.00266 -0.00340 -1.10360 D6 1.00602 0.00059 -0.00040 0.01699 0.01651 1.02253 D7 -1.01560 -0.00017 0.00111 -0.00172 -0.00055 -1.01615 D8 1.03684 -0.00133 -0.00414 -0.01422 -0.01833 1.01851 D9 -3.14014 -0.00024 0.00147 0.00010 0.00158 -3.13855 D10 -0.36464 -0.00262 -0.01012 -0.22217 -0.23066 -0.59531 D11 2.60460 0.00224 0.01111 0.11039 0.12049 2.72510 D12 -2.41051 -0.00364 -0.01717 -0.22265 -0.23872 -2.64923 D13 0.55874 0.00122 0.00405 0.10992 0.11244 0.67118 D14 1.73536 -0.00303 -0.01174 -0.21574 -0.22626 1.50910 D15 -1.57858 0.00183 0.00949 0.11682 0.12490 -1.45368 D16 2.26527 -0.00262 -0.00704 -0.16943 -0.17572 2.08955 D17 -1.06517 0.00192 0.01167 0.14143 0.15240 -0.91278 D18 0.13434 -0.00172 -0.00440 -0.15928 -0.16279 -0.02845 D19 3.08708 0.00281 0.01432 0.15158 0.16533 -3.03078 D20 -1.90415 -0.00252 -0.00987 -0.15668 -0.16600 -2.07015 D21 1.04859 0.00202 0.00885 0.15418 0.16212 1.21071 D22 0.16187 -0.00455 -0.03835 -0.26401 -0.30205 -0.14018 D23 -3.03771 -0.00254 -0.02480 -0.04485 -0.07032 -3.10803 D24 3.10963 0.00004 -0.01656 0.05171 0.03584 -3.13772 D25 -0.08995 0.00206 -0.00301 0.27088 0.26756 0.17761 D26 0.13390 -0.00450 -0.04064 -0.26045 -0.30137 -0.16748 D27 -3.05496 -0.00292 -0.02696 -0.07982 -0.10766 3.12057 D28 3.09884 0.00030 -0.01637 0.07647 0.06097 -3.12337 D29 -0.09001 0.00188 -0.00270 0.25710 0.25469 0.16468 Item Value Threshold Converged? Maximum Force 0.009220 0.000450 NO RMS Force 0.002631 0.000300 NO Maximum Displacement 0.270049 0.001800 NO RMS Displacement 0.082977 0.001200 NO Predicted change in Energy=-9.163658D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.975599 2.616702 -0.210626 2 1 0 -2.396147 3.023421 0.610030 3 1 0 -2.550612 2.999861 -1.130186 4 6 0 -2.865570 1.073993 -0.184743 5 1 0 -3.297007 0.705909 0.737703 6 1 0 -3.453495 0.661051 -0.997418 7 6 0 -1.432056 0.588073 -0.300213 8 1 0 -1.069282 0.002797 0.526451 9 6 0 -4.412441 3.070411 -0.089825 10 1 0 -4.785290 3.175791 0.913995 11 6 0 -5.249233 3.143324 -1.112079 12 1 0 -4.922000 3.027241 -2.129559 13 1 0 -6.269204 3.451562 -0.989644 14 6 0 -0.588049 0.962568 -1.253626 15 1 0 -0.896047 1.550336 -2.099099 16 1 0 0.407644 0.567970 -1.311097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083818 0.000000 3 H 1.083059 1.747218 0.000000 4 C 1.546844 2.156917 2.168416 0.000000 5 H 2.157257 2.489720 3.050956 1.082835 0.000000 6 H 2.161480 3.046747 2.510550 1.084720 1.742741 7 C 2.550664 2.772893 2.785094 1.518030 2.137569 8 H 3.318106 3.300262 3.731110 2.209052 2.345582 9 C 1.511608 2.134817 2.133949 2.527351 2.742237 10 H 2.202801 2.413216 3.033713 3.051247 2.889010 11 C 2.501871 3.334687 2.702493 3.289975 3.629582 12 H 2.763932 3.726298 2.573515 3.438952 4.031175 13 H 3.485928 4.212224 3.748562 4.229117 4.399579 14 C 3.086164 3.315049 2.831511 2.518338 3.371902 15 H 3.004663 3.429236 2.403642 2.787594 3.811182 16 H 4.105444 4.192996 3.833810 3.498380 4.235688 6 7 8 9 10 6 H 0.000000 7 C 2.139542 0.000000 8 H 2.905159 1.075884 0.000000 9 C 2.747420 3.884451 4.578948 0.000000 10 H 3.427987 4.406219 4.901714 1.075999 0.000000 11 C 3.065860 4.664684 5.479022 1.323080 2.078767 12 H 3.006178 4.634195 5.571812 2.102862 3.050242 13 H 3.964244 5.663294 6.421193 2.098219 2.429381 14 C 2.892635 1.327250 2.078803 4.519227 5.216682 15 H 2.923195 2.109324 3.052606 4.325833 5.181413 16 H 3.874978 2.099235 2.424317 5.566591 6.222405 11 12 13 14 15 11 C 0.000000 12 H 1.075092 0.000000 13 H 1.072540 1.815052 0.000000 14 C 5.148046 4.879884 6.208084 0.000000 15 H 4.739414 4.288411 5.806580 1.074783 0.000000 16 H 6.218707 5.926466 7.280024 1.072574 1.812623 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 -0.419943 -0.043009 0.656237 2 1 0 -0.156791 -0.520727 1.592826 3 1 0 -0.227159 1.017050 0.766353 4 6 0 0.468733 -0.623711 -0.468825 5 1 0 0.262571 -1.681991 -0.569189 6 1 0 0.201303 -0.157217 -1.410888 7 6 0 1.950227 -0.421094 -0.207031 8 1 0 2.538954 -1.318779 -0.135699 9 6 0 -1.887837 -0.263192 0.370287 10 1 0 -2.290193 -1.206123 0.697035 11 6 0 -2.612845 0.526818 -0.404820 12 1 0 -2.243649 1.469193 -0.767373 13 1 0 -3.648776 0.332088 -0.602984 14 6 0 2.507312 0.748318 0.082319 15 1 0 1.964750 1.674690 0.031139 16 1 0 3.565106 0.847037 0.229770 --------------------------------------------------------------------- Rotational constants (GHZ): 10.1187010 1.5959104 1.5376339 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 215.8046253559 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) = -231.684939616 A.U. after 13 cycles Convg = 0.2675D-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 0.000604689 0.007624477 -0.000710161 2 1 0.001506634 -0.000411754 -0.000572532 3 1 0.000502638 -0.001385950 -0.000168324 4 6 -0.000360706 -0.004758485 -0.002444418 5 1 -0.000793947 -0.000207144 0.000381400 6 1 -0.001288018 0.001510729 0.000098668 7 6 0.013098394 0.017464896 0.000098701 8 1 0.000146118 -0.004292574 -0.003470159 9 6 -0.009602527 -0.016874664 -0.005332228 10 1 -0.000245960 0.004725440 -0.000393667 11 6 0.006981735 0.015293332 0.004533205 12 1 0.001039114 -0.003083135 0.000500954 13 1 -0.001975818 -0.003918771 0.001548869 14 6 -0.011626185 -0.017862033 -0.000411878 15 1 -0.000456201 0.002903756 0.002388283 16 1 0.002470042 0.003271879 0.003953285 ------------------------------------------------------------------- Cartesian Forces: Max 0.017862033 RMS 0.006240602 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013669491 RMS 0.002705317 Search for a local minimum. Step number 11 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 Trust test= 8.38D-02 RLast= 8.46D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00229 0.00237 0.00237 0.00237 0.00280 Eigenvalues --- 0.00317 0.00330 0.02084 0.02638 0.03956 Eigenvalues --- 0.04075 0.05268 0.05331 0.09086 0.09119 Eigenvalues --- 0.12062 0.12491 0.12827 0.14780 0.15883 Eigenvalues --- 0.15997 0.16000 0.16423 0.18144 0.21746 Eigenvalues --- 0.21948 0.22036 0.26847 0.28335 0.28538 Eigenvalues --- 0.28602 0.36187 0.36971 0.37070 0.37229 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37232 Eigenvalues --- 0.37250 0.560091000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.07684700D-03. Quartic linear search produced a step of -0.46072. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.800 Iteration 1 RMS(Cart)= 0.04438023 RMS(Int)= 0.00437956 Iteration 2 RMS(Cart)= 0.00387578 RMS(Int)= 0.00243831 Iteration 3 RMS(Cart)= 0.00002629 RMS(Int)= 0.00243819 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00243819 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04812 0.00022 -0.00255 0.00580 0.00324 2.05136 R2 2.04668 -0.00015 -0.00047 0.00039 -0.00008 2.04661 R3 2.92311 0.00206 -0.00468 0.01387 0.00919 2.93230 R4 2.85653 0.00253 0.01366 -0.01134 0.00232 2.85884 R5 2.04626 0.00071 -0.00236 0.00602 0.00366 2.04992 R6 2.04982 0.00005 -0.00103 0.00242 0.00139 2.05122 R7 2.86866 0.00276 0.00777 0.00047 0.00824 2.87690 R8 2.03313 -0.00028 0.00389 -0.00974 -0.00585 2.02727 R9 2.50814 -0.01367 -0.01542 0.00596 -0.00946 2.49868 R10 2.03334 0.00018 0.00350 -0.00881 -0.00531 2.02804 R11 2.50026 -0.00845 -0.01032 0.00456 -0.00576 2.49450 R12 2.03163 0.00018 0.00428 -0.00997 -0.00569 2.02594 R13 2.02681 0.00093 0.00008 0.00448 0.00456 2.03137 R14 2.03105 -0.00016 0.00437 -0.01064 -0.00627 2.02478 R15 2.02687 0.00088 -0.00030 0.00464 0.00434 2.03122 A1 1.87584 -0.00028 0.00282 -0.00579 -0.00313 1.87271 A2 1.90029 -0.00067 -0.00087 -0.00522 -0.00607 1.89422 A3 1.91245 0.00145 -0.01246 0.03333 0.02077 1.93322 A4 1.91678 -0.00001 -0.00180 -0.00327 -0.00498 1.91180 A5 1.91203 0.00133 0.00015 0.01106 0.01113 1.92317 A6 1.94510 -0.00177 0.01174 -0.02922 -0.01745 1.92765 A7 1.90173 -0.00068 0.00414 -0.01449 -0.01039 1.89134 A8 1.90560 -0.00161 -0.00130 -0.00656 -0.00794 1.89766 A9 1.96616 0.00146 0.00601 -0.00891 -0.00290 1.96326 A10 1.86802 0.00013 0.00548 -0.01177 -0.00640 1.86162 A11 1.90947 -0.00056 -0.00471 0.00806 0.00335 1.91282 A12 1.91026 0.00118 -0.00962 0.03322 0.02361 1.93387 A13 2.01984 0.00099 -0.00471 0.02453 0.02477 2.04460 A14 2.17102 0.00193 0.01236 -0.03304 -0.01573 2.15529 A15 2.08405 -0.00248 -0.01066 0.00482 -0.00089 2.08316 A16 2.01898 0.00076 -0.00097 0.01672 0.02188 2.04085 A17 2.16033 0.00153 0.01323 -0.03292 -0.01354 2.14678 A18 2.09007 -0.00170 -0.01162 0.00936 0.00392 2.09399 A19 2.13267 -0.00134 0.00196 -0.00441 -0.00658 2.12609 A20 2.12833 0.00023 0.00520 -0.01506 -0.01399 2.11434 A21 2.01366 0.00181 -0.00364 0.03460 0.02682 2.04048 A22 2.13785 -0.00079 0.00093 0.00379 -0.00266 2.13519 A23 2.12352 -0.00006 0.00570 -0.01361 -0.01530 2.10822 A24 2.00984 0.00188 -0.00173 0.03413 0.02497 2.03481 D1 1.09538 0.00081 -0.00849 0.03854 0.03003 1.12541 D2 3.13004 -0.00031 -0.00030 0.01266 0.01241 -3.14074 D3 -1.02702 0.00103 -0.00947 0.04436 0.03490 -0.99213 D4 -3.13826 0.00007 -0.00662 0.02664 0.01997 -3.11829 D5 -1.10360 -0.00104 0.00157 0.00076 0.00235 -1.10125 D6 1.02253 0.00029 -0.00761 0.03246 0.02484 1.04736 D7 -1.01615 0.00057 0.00025 0.01896 0.01918 -0.99697 D8 1.01851 -0.00055 0.00844 -0.00692 0.00156 1.02007 D9 -3.13855 0.00079 -0.00073 0.02478 0.02405 -3.11450 D10 -0.59531 0.00175 0.10627 -0.13854 -0.03248 -0.62778 D11 2.72510 -0.00181 -0.05551 -0.09605 -0.15119 2.57391 D12 -2.64923 0.00045 0.10998 -0.15760 -0.04802 -2.69725 D13 0.67118 -0.00311 -0.05180 -0.11512 -0.16673 0.50444 D14 1.50910 0.00073 0.10424 -0.14171 -0.03774 1.47136 D15 -1.45368 -0.00283 -0.05754 -0.09923 -0.15645 -1.61013 D16 2.08955 0.00129 0.08096 -0.06627 0.01473 2.10428 D17 -0.91278 -0.00215 -0.07021 -0.03619 -0.10648 -1.01925 D18 -0.02845 0.00157 0.07500 -0.04756 0.02751 -0.00094 D19 -3.03078 -0.00187 -0.07617 -0.01747 -0.09370 -3.12448 D20 -2.07015 0.00105 0.07648 -0.05710 0.01945 -2.05070 D21 1.21071 -0.00239 -0.07469 -0.02702 -0.10175 1.10895 D22 -0.14018 0.00483 0.13916 0.05300 0.19171 0.05153 D23 -3.10803 -0.00274 0.03240 -0.12525 -0.09264 3.08251 D24 -3.13772 0.00100 -0.01651 0.08281 0.06609 -3.07163 D25 0.17761 -0.00657 -0.12327 -0.09544 -0.21826 -0.04065 D26 -0.16748 0.00436 0.13885 0.03360 0.17260 0.00512 D27 3.12057 -0.00178 0.04960 -0.09844 -0.04843 3.07214 D28 -3.12337 0.00041 -0.02809 0.07725 0.04876 -3.07461 D29 0.16468 -0.00574 -0.11734 -0.05478 -0.17227 -0.00760 Item Value Threshold Converged? Maximum Force 0.013669 0.000450 NO RMS Force 0.002705 0.000300 NO Maximum Displacement 0.150319 0.001800 NO RMS Displacement 0.045099 0.001200 NO Predicted change in Energy=-4.028313D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.986196 2.615175 -0.221658 2 1 0 -2.388700 3.035135 0.581470 3 1 0 -2.579328 2.986860 -1.153985 4 6 0 -2.854944 1.069653 -0.177708 5 1 0 -3.288796 0.716069 0.751527 6 1 0 -3.450680 0.646331 -0.980275 7 6 0 -1.408433 0.605138 -0.275169 8 1 0 -1.025421 0.022550 0.540160 9 6 0 -4.435445 3.026616 -0.083580 10 1 0 -4.826255 3.102895 0.913009 11 6 0 -5.228995 3.222869 -1.120042 12 1 0 -4.885112 3.094944 -2.127382 13 1 0 -6.270547 3.453096 -0.987043 14 6 0 -0.614449 0.899578 -1.290661 15 1 0 -0.927241 1.529820 -2.098744 16 1 0 0.416154 0.594280 -1.289857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085534 0.000000 3 H 1.083017 1.746561 0.000000 4 C 1.551707 2.157975 2.169047 0.000000 5 H 2.155285 2.493423 3.048083 1.084771 0.000000 6 H 2.160461 3.045199 2.503499 1.085457 1.740750 7 C 2.555865 2.756745 2.795695 1.522389 2.145268 8 H 3.338669 3.306948 3.751251 2.226862 2.376659 9 C 1.512835 2.152098 2.143016 2.517249 2.711242 10 H 2.216113 2.460931 3.055259 3.034766 2.843729 11 C 2.491291 3.316273 2.660374 3.340726 3.681194 12 H 2.732736 3.684227 2.505160 3.467652 4.061451 13 H 3.474894 4.207572 3.724292 4.242896 4.405086 14 C 3.116283 3.348648 2.869873 2.507470 3.369916 15 H 2.990108 3.403731 2.396858 2.760103 3.789878 16 H 4.098909 4.162553 3.836119 3.487541 4.231871 6 7 8 9 10 6 H 0.000000 7 C 2.160936 0.000000 8 H 2.929626 1.072785 0.000000 9 C 2.727560 3.881116 4.587126 0.000000 10 H 3.392851 4.396824 4.906514 1.073191 0.000000 11 C 3.133766 4.707762 5.537901 1.320035 2.076027 12 H 3.060908 4.660163 5.608262 2.093799 3.040970 13 H 3.978646 5.679593 6.450763 2.089433 2.412222 14 C 2.864381 1.322244 2.071227 4.536666 5.239281 15 H 2.898150 2.100478 3.040610 4.313789 5.171801 16 H 3.879557 2.087781 2.398744 5.559620 6.215192 11 12 13 14 15 11 C 0.000000 12 H 1.072079 0.000000 13 H 1.074953 1.829775 0.000000 14 C 5.169219 4.874248 6.213218 0.000000 15 H 4.725396 4.256193 5.786691 1.071467 0.000000 16 H 6.229449 5.920996 7.278496 1.074873 1.825991 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 -0.432765 -0.047610 0.644130 2 1 0 -0.165148 -0.512980 1.587632 3 1 0 -0.254678 1.015648 0.747538 4 6 0 0.485548 -0.621938 -0.467016 5 1 0 0.275093 -1.681020 -0.570846 6 1 0 0.221173 -0.157958 -1.412027 7 6 0 1.963608 -0.422600 -0.161616 8 1 0 2.572042 -1.303361 -0.091355 9 6 0 -1.886538 -0.303735 0.313049 10 1 0 -2.286808 -1.260333 0.589532 11 6 0 -2.636836 0.559771 -0.345662 12 1 0 -2.249269 1.498440 -0.689243 13 1 0 -3.648354 0.321202 -0.620326 14 6 0 2.514225 0.763107 0.036501 15 1 0 1.940527 1.668037 0.040156 16 1 0 3.551968 0.850354 0.302636 --------------------------------------------------------------------- Rotational constants (GHZ): 10.2451157 1.5901890 1.5194273 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 215.6826340067 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) = -231.687393613 A.U. after 11 cycles Convg = 0.5799D-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 0.000708046 0.000665225 0.002541331 2 1 -0.001003445 0.000183026 -0.000517336 3 1 -0.001030552 -0.000452984 -0.000258806 4 6 0.000384044 -0.002457747 0.003131605 5 1 0.000293997 -0.000362792 -0.000245056 6 1 0.001740606 0.000440034 -0.000262311 7 6 0.000171623 0.004709633 -0.010059351 8 1 -0.000305424 -0.001711936 0.000964617 9 6 0.000158113 -0.000027895 -0.009122574 10 1 0.000046297 0.001046137 0.001841996 11 6 -0.002534365 -0.004580343 0.008938871 12 1 0.001016852 0.003226224 -0.002008248 13 1 0.001088963 0.001350188 -0.001849538 14 6 0.002116324 0.001787605 0.013367647 15 1 -0.001484263 -0.002294658 -0.003617155 16 1 -0.001366816 -0.001519717 -0.002845694 ------------------------------------------------------------------- Cartesian Forces: Max 0.013367647 RMS 0.003515172 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006195462 RMS 0.001842536 Search for a local minimum. Step number 12 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 Trust test= 6.09D-01 RLast= 5.32D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00190 0.00237 0.00237 0.00238 0.00240 Eigenvalues --- 0.00266 0.00306 0.01929 0.03951 0.04130 Eigenvalues --- 0.04521 0.05313 0.05380 0.08947 0.09084 Eigenvalues --- 0.12283 0.12515 0.12828 0.14907 0.15997 Eigenvalues --- 0.16000 0.16001 0.16434 0.17969 0.21632 Eigenvalues --- 0.21896 0.22008 0.26964 0.28313 0.28457 Eigenvalues --- 0.28591 0.36219 0.36978 0.37070 0.37226 Eigenvalues --- 0.37229 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37251 0.530171000.000001000.000001000.00000 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=-5.12127367D-03. Quartic linear search produced a step of -0.22893. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.560 Iteration 1 RMS(Cart)= 0.08056024 RMS(Int)= 0.00525795 Iteration 2 RMS(Cart)= 0.00575785 RMS(Int)= 0.00048589 Iteration 3 RMS(Cart)= 0.00001923 RMS(Int)= 0.00048558 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00048558 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05136 -0.00086 -0.00074 -0.00050 -0.00124 2.05012 R2 2.04661 -0.00032 0.00002 -0.00025 -0.00023 2.04637 R3 2.93230 0.00155 -0.00210 0.00613 0.00403 2.93633 R4 2.85884 0.00029 -0.00053 0.00218 0.00165 2.86049 R5 2.04992 -0.00021 -0.00084 0.00082 -0.00002 2.04990 R6 2.05122 -0.00093 -0.00032 -0.00101 -0.00133 2.04989 R7 2.87690 -0.00098 -0.00189 0.00025 -0.00163 2.87526 R8 2.02727 0.00155 0.00134 0.00412 0.00546 2.03273 R9 2.49868 -0.00620 0.00217 -0.01706 -0.01490 2.48378 R10 2.02804 0.00177 0.00121 0.00477 0.00598 2.03402 R11 2.49450 -0.00373 0.00132 -0.00874 -0.00742 2.48708 R12 2.02594 0.00183 0.00130 0.00469 0.00599 2.03193 R13 2.03137 -0.00099 -0.00104 -0.00074 -0.00178 2.02959 R14 2.02478 0.00181 0.00143 0.00435 0.00578 2.03056 R15 2.03122 -0.00088 -0.00099 -0.00048 -0.00148 2.02974 A1 1.87271 0.00062 0.00072 0.00248 0.00321 1.87592 A2 1.89422 -0.00059 0.00139 -0.00376 -0.00236 1.89186 A3 1.93322 -0.00110 -0.00475 -0.00594 -0.01068 1.92254 A4 1.91180 -0.00022 0.00114 0.00178 0.00292 1.91472 A5 1.92317 -0.00096 -0.00255 -0.00290 -0.00547 1.91770 A6 1.92765 0.00220 0.00399 0.00819 0.01218 1.93983 A7 1.89134 -0.00037 0.00238 -0.00216 0.00024 1.89158 A8 1.89766 -0.00007 0.00182 -0.00063 0.00123 1.89889 A9 1.96326 0.00178 0.00066 0.01034 0.01101 1.97427 A10 1.86162 0.00057 0.00147 0.00164 0.00311 1.86473 A11 1.91282 -0.00061 -0.00077 -0.00486 -0.00564 1.90718 A12 1.93387 -0.00132 -0.00540 -0.00470 -0.01013 1.92374 A13 2.04460 -0.00287 -0.00567 -0.01472 -0.02131 2.02329 A14 2.15529 0.00449 0.00360 0.02602 0.02868 2.18397 A15 2.08316 -0.00161 0.00020 -0.00932 -0.01008 2.07307 A16 2.04085 -0.00276 -0.00501 -0.01258 -0.01868 2.02218 A17 2.14678 0.00451 0.00310 0.02591 0.02792 2.17470 A18 2.09399 -0.00170 -0.00090 -0.00649 -0.00850 2.08549 A19 2.12609 -0.00034 0.00151 -0.00417 -0.00268 2.12342 A20 2.11434 0.00210 0.00320 0.01632 0.01951 2.13385 A21 2.04048 -0.00149 -0.00614 -0.00879 -0.01495 2.02553 A22 2.13519 -0.00032 0.00061 -0.00159 -0.00271 2.13248 A23 2.10822 0.00219 0.00350 0.01783 0.01960 2.12783 A24 2.03481 -0.00131 -0.00572 -0.00620 -0.01364 2.02116 D1 1.12541 -0.00023 -0.00688 0.00787 0.00101 1.12641 D2 -3.14074 0.00020 -0.00284 0.00832 0.00546 -3.13528 D3 -0.99213 -0.00035 -0.00799 0.00885 0.00086 -0.99127 D4 -3.11829 0.00005 -0.00457 0.00970 0.00513 -3.11316 D5 -1.10125 0.00048 -0.00054 0.01015 0.00959 -1.09166 D6 1.04736 -0.00006 -0.00569 0.01068 0.00499 1.05235 D7 -0.99697 0.00013 -0.00439 0.01254 0.00817 -0.98880 D8 1.02007 0.00056 -0.00036 0.01299 0.01262 1.03269 D9 -3.11450 0.00002 -0.00551 0.01351 0.00802 -3.10648 D10 -0.62778 -0.00037 0.00744 0.00387 0.01115 -0.61663 D11 2.57391 -0.00129 0.03461 -0.12750 -0.09273 2.48118 D12 -2.69725 0.00016 0.01099 0.00635 0.01718 -2.68007 D13 0.50444 -0.00076 0.03817 -0.12502 -0.08670 0.41774 D14 1.47136 -0.00038 0.00864 0.00065 0.00914 1.48050 D15 -1.61013 -0.00130 0.03582 -0.13072 -0.09474 -1.70488 D16 2.10428 0.00003 -0.00337 0.02620 0.02264 2.12693 D17 -1.01925 -0.00089 0.02438 -0.10241 -0.07783 -1.09708 D18 -0.00094 -0.00024 -0.00630 0.02549 0.01901 0.01807 D19 -3.12448 -0.00117 0.02145 -0.10312 -0.08146 3.07725 D20 -2.05070 0.00023 -0.00445 0.02927 0.02460 -2.02610 D21 1.10895 -0.00070 0.02329 -0.09934 -0.07588 1.03307 D22 0.05153 -0.00312 -0.04389 -0.05779 -0.10138 -0.04986 D23 3.08251 0.00308 0.02121 0.05329 0.07471 -3.12597 D24 -3.07163 -0.00406 -0.01513 -0.18906 -0.20439 3.00716 D25 -0.04065 0.00214 0.04997 -0.07797 -0.02830 -0.06895 D26 0.00512 -0.00254 -0.03951 -0.03758 -0.07689 -0.07177 D27 3.07214 0.00183 0.01109 0.01724 0.02853 3.10067 D28 -3.07461 -0.00347 -0.01116 -0.17264 -0.18401 3.02457 D29 -0.00760 0.00091 0.03944 -0.11782 -0.07859 -0.08619 Item Value Threshold Converged? Maximum Force 0.006195 0.000450 NO RMS Force 0.001843 0.000300 NO Maximum Displacement 0.383360 0.001800 NO RMS Displacement 0.081111 0.001200 NO Predicted change in Energy=-2.751775D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.018097 2.612371 -0.225781 2 1 0 -2.447362 3.056296 0.583013 3 1 0 -2.621698 3.001401 -1.155395 4 6 0 -2.821774 1.071775 -0.176468 5 1 0 -3.251336 0.701661 0.748300 6 1 0 -3.384931 0.621515 -0.986910 7 6 0 -1.361142 0.652893 -0.254751 8 1 0 -0.995419 0.065906 0.569121 9 6 0 -4.480480 2.980895 -0.095647 10 1 0 -4.858731 3.053523 0.909437 11 6 0 -5.275025 3.255363 -1.108319 12 1 0 -4.908197 3.297810 -2.118169 13 1 0 -6.317509 3.476858 -0.975407 14 6 0 -0.563594 0.877223 -1.275114 15 1 0 -0.907014 1.350174 -2.176771 16 1 0 0.457921 0.545345 -1.281077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084876 0.000000 3 H 1.082894 1.747991 0.000000 4 C 1.553837 2.157618 2.172967 0.000000 5 H 2.157324 2.493591 3.051115 1.084760 0.000000 6 H 2.162728 3.044971 2.504949 1.084756 1.742189 7 C 2.566300 2.767321 2.813477 1.521525 2.140402 8 H 3.347772 3.324269 3.773045 2.214328 2.350627 9 C 1.513707 2.144723 2.139757 2.530331 2.723591 10 H 2.207095 2.433364 3.044761 3.042319 2.853233 11 C 2.507197 3.300896 2.665869 3.413919 3.750166 12 H 2.761057 3.662025 2.498574 3.616433 4.207353 13 H 3.492191 4.193279 3.730613 4.317741 4.480435 14 C 3.183775 3.427766 2.960111 2.518779 3.368825 15 H 3.139455 3.591647 2.590347 2.782988 3.804268 16 H 4.179587 4.268533 3.941074 3.500527 4.231004 6 7 8 9 10 6 H 0.000000 7 C 2.152385 0.000000 8 H 2.905116 1.075673 0.000000 9 C 2.749773 3.895533 4.591811 0.000000 10 H 3.418023 4.399033 4.895595 1.076356 0.000000 11 C 3.244126 4.777019 5.594771 1.316108 2.070116 12 H 3.280646 4.800991 5.742522 2.091405 3.037848 13 H 4.093059 5.749757 6.507288 2.096338 2.420720 14 C 2.847523 1.314362 2.060561 4.599845 5.287414 15 H 2.843728 2.094420 3.032669 4.445221 5.295484 16 H 3.854847 2.091388 2.401103 5.632491 6.273444 11 12 13 14 15 11 C 0.000000 12 H 1.075249 0.000000 13 H 1.074011 1.823218 0.000000 14 C 5.280242 5.044359 6.321034 0.000000 15 H 4.883734 4.450414 5.936288 1.074526 0.000000 16 H 6.343557 6.088679 7.388752 1.074091 1.820182 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 -0.454404 -0.060476 0.623762 2 1 0 -0.216208 -0.545835 1.564317 3 1 0 -0.293604 1.002195 0.756181 4 6 0 0.509714 -0.604382 -0.466674 5 1 0 0.310882 -1.662107 -0.602272 6 1 0 0.281320 -0.118318 -1.409156 7 6 0 1.977689 -0.410117 -0.116892 8 1 0 2.573792 -1.304583 -0.076098 9 6 0 -1.899101 -0.320228 0.254047 10 1 0 -2.285222 -1.288818 0.521043 11 6 0 -2.695487 0.560908 -0.312971 12 1 0 -2.378582 1.571714 -0.497369 13 1 0 -3.705030 0.324515 -0.593042 14 6 0 2.569083 0.752374 0.045638 15 1 0 2.053018 1.682908 -0.103989 16 1 0 3.614667 0.829858 0.278922 --------------------------------------------------------------------- Rotational constants (GHZ): 10.5996186 1.5445794 1.4720865 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 214.7256116525 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) = -231.687469731 A.U. after 11 cycles Convg = 0.5105D-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 0.000261795 0.000929295 -0.000064920 2 1 -0.000282126 0.000441090 -0.000363677 3 1 0.000424809 -0.001220333 -0.000788417 4 6 -0.000478155 -0.000433558 0.000520010 5 1 0.000137757 -0.000131412 -0.000470828 6 1 0.000357954 0.000754335 -0.000540374 7 6 -0.003815530 -0.005983342 0.000744797 8 1 0.001692867 0.004965253 0.003061808 9 6 0.002187867 0.005765666 0.001880437 10 1 -0.001664820 -0.006099056 0.000004965 11 6 0.000558108 0.001522249 -0.001291834 12 1 -0.000748199 -0.003556319 -0.000411630 13 1 0.000940851 0.001374455 0.000792331 14 6 0.000283631 -0.002330148 -0.004864788 15 1 0.000763908 0.004233399 0.001300549 16 1 -0.000620716 -0.000231575 0.000491570 ------------------------------------------------------------------- Cartesian Forces: Max 0.006099056 RMS 0.002264036 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004990544 RMS 0.001352582 Search for a local minimum. Step number 13 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 13 Trust test= 2.77D-02 RLast= 3.95D-01 DXMaxT set to 2.12D-01 Eigenvalues --- 0.00221 0.00237 0.00237 0.00237 0.00244 Eigenvalues --- 0.00245 0.01198 0.01953 0.03889 0.04086 Eigenvalues --- 0.04680 0.05303 0.05369 0.09069 0.09207 Eigenvalues --- 0.12139 0.12553 0.12878 0.15211 0.15982 Eigenvalues --- 0.15998 0.16001 0.16535 0.18439 0.21646 Eigenvalues --- 0.21962 0.22077 0.26777 0.28361 0.28501 Eigenvalues --- 0.28648 0.36020 0.36972 0.37070 0.37226 Eigenvalues --- 0.37229 0.37230 0.37230 0.37230 0.37233 Eigenvalues --- 0.37254 0.537911000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.86967720D-03. Quartic linear search produced a step of -0.48895. Maximum step size ( 0.212) exceeded in Quadratic search. -- Step size scaled by 0.420 Iteration 1 RMS(Cart)= 0.02647638 RMS(Int)= 0.00085113 Iteration 2 RMS(Cart)= 0.00095014 RMS(Int)= 0.00036249 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00036249 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05012 -0.00024 0.00061 -0.00191 -0.00130 2.04882 R2 2.04637 0.00039 0.00011 0.00005 0.00016 2.04654 R3 2.93633 -0.00104 -0.00197 -0.00170 -0.00367 2.93265 R4 2.86049 -0.00139 -0.00081 0.00007 -0.00074 2.85975 R5 2.04990 -0.00041 0.00001 -0.00141 -0.00140 2.04850 R6 2.04989 -0.00010 0.00065 -0.00112 -0.00047 2.04942 R7 2.87526 -0.00185 0.00080 -0.00378 -0.00298 2.87229 R8 2.03273 0.00021 -0.00267 0.00318 0.00052 2.03324 R9 2.48378 0.00293 0.00728 -0.00983 -0.00255 2.48124 R10 2.03402 0.00018 -0.00292 0.00339 0.00046 2.03448 R11 2.48708 0.00011 0.00363 -0.00659 -0.00296 2.48412 R12 2.03193 -0.00001 -0.00293 0.00344 0.00051 2.03244 R13 2.02959 -0.00053 0.00087 -0.00231 -0.00144 2.02814 R14 2.03056 0.00053 -0.00283 0.00374 0.00091 2.03147 R15 2.02974 -0.00052 0.00072 -0.00222 -0.00150 2.02824 A1 1.87592 0.00004 -0.00157 0.00243 0.00088 1.87680 A2 1.89186 0.00055 0.00115 -0.00046 0.00068 1.89254 A3 1.92254 -0.00003 0.00522 -0.00734 -0.00211 1.92042 A4 1.91472 -0.00055 -0.00143 0.00084 -0.00058 1.91413 A5 1.91770 0.00103 0.00268 -0.00046 0.00224 1.91994 A6 1.93983 -0.00102 -0.00596 0.00489 -0.00107 1.93877 A7 1.89158 0.00082 -0.00011 0.00397 0.00385 1.89543 A8 1.89889 0.00037 -0.00060 0.00053 -0.00010 1.89879 A9 1.97427 -0.00249 -0.00539 0.00100 -0.00440 1.96987 A10 1.86473 -0.00010 -0.00152 0.00405 0.00254 1.86727 A11 1.90718 0.00074 0.00276 -0.00142 0.00135 1.90854 A12 1.92374 0.00078 0.00495 -0.00773 -0.00278 1.92097 A13 2.02329 0.00114 0.01042 -0.00975 0.00040 2.02369 A14 2.18397 -0.00266 -0.01402 0.01040 -0.00390 2.18007 A15 2.07307 0.00168 0.00493 0.00169 0.00635 2.07942 A16 2.02218 0.00053 0.00913 -0.00961 -0.00036 2.02182 A17 2.17470 -0.00121 -0.01365 0.01066 -0.00288 2.17182 A18 2.08549 0.00074 0.00416 -0.00044 0.00383 2.08932 A19 2.12342 0.00055 0.00131 0.00332 0.00535 2.12876 A20 2.13385 -0.00098 -0.00954 0.00329 -0.00552 2.12833 A21 2.02553 0.00048 0.00731 -0.00767 0.00036 2.02589 A22 2.13248 0.00031 0.00132 0.00188 0.00472 2.13720 A23 2.12783 -0.00069 -0.00958 0.00369 -0.00438 2.12344 A24 2.02116 0.00056 0.00667 -0.00681 0.00137 2.02254 D1 1.12641 -0.00030 -0.00049 0.00116 0.00066 1.12707 D2 -3.13528 0.00022 -0.00267 0.00837 0.00570 -3.12958 D3 -0.99127 -0.00020 -0.00042 -0.00048 -0.00089 -0.99216 D4 -3.11316 -0.00024 -0.00251 0.00428 0.00177 -3.11138 D5 -1.09166 0.00028 -0.00469 0.01149 0.00682 -1.08485 D6 1.05235 -0.00014 -0.00244 0.00265 0.00022 1.05257 D7 -0.98880 0.00001 -0.00399 0.00750 0.00350 -0.98530 D8 1.03269 0.00054 -0.00617 0.01472 0.00854 1.04124 D9 -3.10648 0.00011 -0.00392 0.00587 0.00195 -3.10453 D10 -0.61663 -0.00136 -0.00545 -0.06848 -0.07387 -0.69050 D11 2.48118 0.00062 0.04534 -0.05226 -0.00702 2.47416 D12 -2.68007 -0.00202 -0.00840 -0.06672 -0.07503 -2.75510 D13 0.41774 -0.00005 0.04239 -0.05051 -0.00818 0.40956 D14 1.48050 -0.00135 -0.00447 -0.07072 -0.07510 1.40539 D15 -1.70488 0.00062 0.04633 -0.05450 -0.00825 -1.71313 D16 2.12693 -0.00130 -0.01107 -0.05413 -0.06510 2.06183 D17 -1.09708 0.00102 0.03806 -0.02046 0.01749 -1.07960 D18 0.01807 -0.00122 -0.00930 -0.05883 -0.06804 -0.04997 D19 3.07725 0.00109 0.03983 -0.02516 0.01455 3.09180 D20 -2.02610 -0.00199 -0.01203 -0.05841 -0.07031 -2.09641 D21 1.03307 0.00032 0.03710 -0.02474 0.01228 1.04535 D22 -0.04986 0.00265 0.04957 -0.00163 0.04779 -0.00207 D23 -3.12597 -0.00101 -0.03653 0.02230 -0.01438 -3.14034 D24 3.00716 0.00499 0.09994 0.03244 0.13253 3.13969 D25 -0.06895 0.00134 0.01384 0.05638 0.07037 0.00142 D26 -0.07177 0.00214 0.03759 -0.00337 0.03411 -0.03766 D27 3.10067 0.00037 -0.01395 0.03963 0.02558 3.12624 D28 3.02457 0.00418 0.08997 0.01319 0.10327 3.12784 D29 -0.08619 0.00241 0.03843 0.05620 0.09474 0.00856 Item Value Threshold Converged? Maximum Force 0.004991 0.000450 NO RMS Force 0.001353 0.000300 NO Maximum Displacement 0.106177 0.001800 NO RMS Displacement 0.026564 0.001200 NO Predicted change in Energy=-1.467265D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.012689 2.604538 -0.235510 2 1 0 -2.435386 3.049839 0.566918 3 1 0 -2.617882 2.982862 -1.170307 4 6 0 -2.829246 1.064674 -0.176006 5 1 0 -3.257134 0.701072 0.751251 6 1 0 -3.394860 0.613965 -0.984150 7 6 0 -1.372247 0.639818 -0.259055 8 1 0 -0.986707 0.110742 0.594817 9 6 0 -4.470968 2.984764 -0.097766 10 1 0 -4.859859 2.997336 0.906065 11 6 0 -5.264600 3.265314 -1.107446 12 1 0 -4.911686 3.275621 -2.123362 13 1 0 -6.298029 3.517188 -0.964464 14 6 0 -0.578722 0.872319 -1.278989 15 1 0 -0.908401 1.394122 -2.159148 16 1 0 0.444027 0.546835 -1.282787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084187 0.000000 3 H 1.082981 1.748067 0.000000 4 C 1.551894 2.155909 2.170888 0.000000 5 H 2.157923 2.495186 3.050835 1.084020 0.000000 6 H 2.160763 3.043006 2.500005 1.084506 1.743035 7 C 2.559634 2.760561 2.805681 1.519949 2.139455 8 H 3.318594 3.276850 3.745060 2.213392 2.351127 9 C 1.513316 2.142343 2.141093 2.527473 2.722035 10 H 2.206699 2.448641 3.055813 3.004905 2.804554 11 C 2.503598 3.294598 2.662489 3.411942 3.749668 12 H 2.760531 3.663420 2.501112 3.607914 4.198720 13 H 3.486799 4.181334 3.724428 4.320758 4.485670 14 C 3.164431 3.405315 2.936729 2.513649 3.365277 15 H 3.097340 3.536173 2.534606 2.780473 3.803588 16 H 4.156900 4.239983 3.914354 3.493915 4.226073 6 7 8 9 10 6 H 0.000000 7 C 2.148813 0.000000 8 H 2.923281 1.075946 0.000000 9 C 2.750340 3.889326 4.569437 0.000000 10 H 3.376328 4.367932 4.840517 1.076601 0.000000 11 C 3.246656 4.771101 5.581164 1.314539 2.071196 12 H 3.268483 4.790692 5.728039 2.093292 3.042624 13 H 4.105786 5.748060 6.499645 2.091123 2.416084 14 C 2.843293 1.313014 2.063396 4.583372 5.255311 15 H 2.858627 2.096301 3.039329 4.412632 5.251652 16 H 3.851071 2.086990 2.400536 5.612927 6.239170 11 12 13 14 15 11 C 0.000000 12 H 1.075519 0.000000 13 H 1.073248 1.823005 0.000000 14 C 5.264343 5.026272 6.309100 0.000000 15 H 4.856327 4.423530 5.914624 1.075009 0.000000 16 H 6.325290 6.069309 7.374256 1.073299 1.820705 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 -0.447299 -0.047169 0.618826 2 1 0 -0.205539 -0.512449 1.567787 3 1 0 -0.284491 1.018037 0.726884 4 6 0 0.508981 -0.614647 -0.463704 5 1 0 0.310457 -1.674034 -0.579401 6 1 0 0.280151 -0.143830 -1.413506 7 6 0 1.975818 -0.411591 -0.121060 8 1 0 2.559554 -1.307371 -0.000683 9 6 0 -1.893332 -0.316389 0.262970 10 1 0 -2.256122 -1.304484 0.489069 11 6 0 -2.692381 0.555513 -0.310895 12 1 0 -2.371914 1.555936 -0.541538 13 1 0 -3.709084 0.316969 -0.558430 14 6 0 2.556922 0.755754 0.032653 15 1 0 2.025292 1.683661 -0.076904 16 1 0 3.599438 0.838735 0.273992 --------------------------------------------------------------------- Rotational constants (GHZ): 10.5989529 1.5540110 1.4792509 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 215.0569571846 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) = -231.688728687 A.U. after 10 cycles Convg = 0.8828D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000680868 0.000860245 0.000416226 2 1 0.000167870 0.000715101 -0.000021564 3 1 -0.000007815 -0.000910970 -0.000468989 4 6 -0.000141514 -0.001204802 -0.000346304 5 1 -0.000226901 -0.000212377 -0.000108915 6 1 -0.000007058 0.000643469 -0.000321231 7 6 -0.002964308 -0.000436365 0.004740201 8 1 0.000348168 0.000324526 -0.000117682 9 6 0.002623933 -0.000678089 0.001767406 10 1 -0.000317787 -0.000978152 -0.000195063 11 6 -0.001067768 0.002530473 -0.001990772 12 1 0.000164913 -0.000426669 0.000461855 13 1 -0.000342894 -0.000668832 0.000111566 14 6 0.002759890 0.000596767 -0.004198725 15 1 -0.000540924 -0.000330684 0.000081435 16 1 0.000233062 0.000176360 0.000190556 ------------------------------------------------------------------- Cartesian Forces: Max 0.004740201 RMS 0.001346872 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004610482 RMS 0.000749292 Search for a local minimum. Step number 14 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 13 14 Trust test= 8.58D-01 RLast= 2.80D-01 DXMaxT set to 3.00D-01 Eigenvalues --- 0.00165 0.00237 0.00237 0.00237 0.00239 Eigenvalues --- 0.00253 0.01826 0.03292 0.03921 0.04091 Eigenvalues --- 0.04435 0.05278 0.05364 0.09053 0.09191 Eigenvalues --- 0.12322 0.12828 0.13109 0.15164 0.15996 Eigenvalues --- 0.16000 0.16023 0.16545 0.18445 0.21647 Eigenvalues --- 0.21913 0.21973 0.26937 0.28377 0.28522 Eigenvalues --- 0.28691 0.36464 0.37014 0.37077 0.37226 Eigenvalues --- 0.37229 0.37230 0.37230 0.37231 0.37238 Eigenvalues --- 0.37272 0.556131000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.34449913D-03. Quartic linear search produced a step of 0.05215. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.477 Iteration 1 RMS(Cart)= 0.05731050 RMS(Int)= 0.00214437 Iteration 2 RMS(Cart)= 0.00258059 RMS(Int)= 0.00016851 Iteration 3 RMS(Cart)= 0.00000306 RMS(Int)= 0.00016850 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016850 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04882 0.00037 -0.00007 0.00061 0.00054 2.04936 R2 2.04654 0.00008 0.00001 0.00013 0.00014 2.04668 R3 2.93265 0.00037 -0.00019 0.00164 0.00145 2.93410 R4 2.85975 -0.00106 -0.00004 -0.00215 -0.00219 2.85756 R5 2.04850 0.00007 -0.00007 0.00033 0.00026 2.04876 R6 2.04942 -0.00002 -0.00002 -0.00009 -0.00011 2.04931 R7 2.87229 -0.00029 -0.00016 -0.00060 -0.00076 2.87153 R8 2.03324 -0.00013 0.00003 -0.00068 -0.00065 2.03259 R9 2.48124 0.00461 -0.00013 0.00527 0.00514 2.48637 R10 2.03448 -0.00008 0.00002 -0.00055 -0.00052 2.03396 R11 2.48412 0.00215 -0.00015 0.00088 0.00072 2.48484 R12 2.03244 -0.00039 0.00003 -0.00100 -0.00097 2.03146 R13 2.02814 0.00019 -0.00008 0.00040 0.00032 2.02847 R14 2.03147 -0.00006 0.00005 -0.00049 -0.00044 2.03103 R15 2.02824 0.00017 -0.00008 0.00038 0.00030 2.02854 A1 1.87680 0.00006 0.00005 0.00096 0.00101 1.87781 A2 1.89254 0.00029 0.00004 0.00025 0.00028 1.89282 A3 1.92042 -0.00009 -0.00011 0.00149 0.00138 1.92180 A4 1.91413 -0.00036 -0.00003 -0.00287 -0.00289 1.91124 A5 1.91994 0.00040 0.00012 0.00302 0.00313 1.92307 A6 1.93877 -0.00029 -0.00006 -0.00279 -0.00284 1.93592 A7 1.89543 0.00022 0.00020 -0.00068 -0.00047 1.89495 A8 1.89879 0.00010 -0.00001 -0.00157 -0.00158 1.89722 A9 1.96987 -0.00119 -0.00023 -0.00432 -0.00455 1.96532 A10 1.86727 -0.00007 0.00013 0.00115 0.00128 1.86855 A11 1.90854 0.00043 0.00007 0.00204 0.00211 1.91064 A12 1.92097 0.00057 -0.00014 0.00359 0.00344 1.92441 A13 2.02369 0.00094 0.00002 0.00540 0.00537 2.02906 A14 2.18007 -0.00119 -0.00020 -0.00566 -0.00591 2.17416 A15 2.07942 0.00025 0.00033 0.00026 0.00054 2.07996 A16 2.02182 0.00008 -0.00002 0.00243 0.00226 2.02408 A17 2.17182 0.00001 -0.00015 -0.00228 -0.00259 2.16924 A18 2.08932 -0.00009 0.00020 -0.00066 -0.00062 2.08870 A19 2.12876 -0.00044 0.00028 -0.00185 -0.00229 2.12647 A20 2.12833 0.00008 -0.00029 -0.00108 -0.00209 2.12624 A21 2.02589 0.00037 0.00002 0.00424 0.00354 2.02943 A22 2.13720 -0.00062 0.00025 -0.00261 -0.00268 2.13452 A23 2.12344 0.00023 -0.00023 -0.00111 -0.00166 2.12178 A24 2.02254 0.00038 0.00007 0.00359 0.00334 2.02588 D1 1.12707 -0.00007 0.00003 0.00689 0.00693 1.13400 D2 -3.12958 0.00002 0.00030 0.00704 0.00733 -3.12224 D3 -0.99216 0.00001 -0.00005 0.00759 0.00755 -0.98461 D4 -3.11138 -0.00004 0.00009 0.00659 0.00668 -3.10470 D5 -1.08485 0.00005 0.00036 0.00674 0.00709 -1.07776 D6 1.05257 0.00005 0.00001 0.00729 0.00730 1.05987 D7 -0.98530 0.00004 0.00018 0.00662 0.00680 -0.97850 D8 1.04124 0.00012 0.00045 0.00676 0.00721 1.04844 D9 -3.10453 0.00012 0.00010 0.00732 0.00742 -3.09711 D10 -0.69050 -0.00062 -0.00385 -0.10506 -0.10891 -0.79941 D11 2.47416 -0.00040 -0.00037 -0.07929 -0.07965 2.39451 D12 -2.75510 -0.00088 -0.00391 -0.10899 -0.11291 -2.86801 D13 0.40956 -0.00066 -0.00043 -0.08323 -0.08365 0.32591 D14 1.40539 -0.00051 -0.00392 -0.10557 -0.10949 1.29591 D15 -1.71313 -0.00028 -0.00043 -0.07980 -0.08023 -1.79336 D16 2.06183 -0.00039 -0.00339 -0.06558 -0.06897 1.99286 D17 -1.07960 -0.00041 0.00091 -0.06756 -0.06665 -1.14625 D18 -0.04997 -0.00018 -0.00355 -0.06329 -0.06683 -0.11680 D19 3.09180 -0.00019 0.00076 -0.06528 -0.06452 3.02728 D20 -2.09641 -0.00067 -0.00367 -0.06799 -0.07166 -2.16807 D21 1.04535 -0.00069 0.00064 -0.06998 -0.06935 0.97601 D22 -0.00207 -0.00034 0.00249 -0.03359 -0.03109 -0.03317 D23 -3.14034 -0.00025 -0.00075 0.01644 0.01568 -3.12466 D24 3.13969 -0.00035 0.00691 -0.03563 -0.02871 3.11098 D25 0.00142 -0.00026 0.00367 0.01439 0.01806 0.01948 D26 -0.03766 0.00017 0.00178 0.02943 0.03120 -0.00645 D27 3.12624 -0.00073 0.00133 -0.04333 -0.04197 3.08428 D28 3.12784 0.00040 0.00539 0.05609 0.06144 -3.09390 D29 0.00856 -0.00050 0.00494 -0.01667 -0.01172 -0.00317 Item Value Threshold Converged? Maximum Force 0.004610 0.000450 NO RMS Force 0.000749 0.000300 NO Maximum Displacement 0.233219 0.001800 NO RMS Displacement 0.057305 0.001200 NO Predicted change in Energy=-5.525914D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.020520 2.606246 -0.233835 2 1 0 -2.449081 3.059290 0.568841 3 1 0 -2.627510 2.984671 -1.169433 4 6 0 -2.820398 1.067783 -0.171887 5 1 0 -3.251998 0.700351 0.752297 6 1 0 -3.374502 0.612021 -0.985073 7 6 0 -1.356652 0.665887 -0.242304 8 1 0 -0.947773 0.201760 0.637653 9 6 0 -4.482913 2.966395 -0.098486 10 1 0 -4.901702 2.873922 0.888703 11 6 0 -5.255126 3.318510 -1.102838 12 1 0 -4.883416 3.379501 -2.109686 13 1 0 -6.301755 3.516277 -0.969852 14 6 0 -0.581217 0.850786 -1.289043 15 1 0 -0.944127 1.284018 -2.203235 16 1 0 0.444302 0.533591 -1.291760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084473 0.000000 3 H 1.083054 1.749001 0.000000 4 C 1.552661 2.157001 2.169508 0.000000 5 H 2.158350 2.498584 3.049778 1.084159 0.000000 6 H 2.160230 3.043054 2.494284 1.084446 1.743922 7 C 2.556075 2.753132 2.802036 1.519549 2.140737 8 H 3.292009 3.228643 3.719095 2.216319 2.360336 9 C 1.512157 2.142528 2.142377 2.524693 2.715500 10 H 2.206941 2.480327 3.069224 2.952765 2.732131 11 C 2.501190 3.276522 2.649575 3.443885 3.782698 12 H 2.754474 3.633598 2.475698 3.654471 4.246212 13 H 3.483731 4.173669 3.717864 4.330326 4.494024 14 C 3.185169 3.437752 2.958900 2.511783 3.364932 15 H 3.152496 3.619515 2.606674 2.773721 3.795011 16 H 4.173738 4.267629 3.931766 3.492526 4.227128 6 7 8 9 10 6 H 0.000000 7 C 2.150889 0.000000 8 H 2.947976 1.075602 0.000000 9 C 2.749125 3.884138 4.547782 0.000000 10 H 3.310525 4.326890 4.778810 1.076326 0.000000 11 C 3.297833 4.793227 5.594348 1.314922 2.070941 12 H 3.346719 4.825856 5.756318 2.091886 3.040770 13 H 4.123560 5.753963 6.498863 2.090415 2.413916 14 C 2.819902 1.315732 2.065854 4.595265 5.244259 15 H 2.800397 2.097025 3.040056 4.447850 5.267853 16 H 3.831902 2.088611 2.402212 5.623156 6.229874 11 12 13 14 15 11 C 0.000000 12 H 1.075004 0.000000 13 H 1.073419 1.824723 0.000000 14 C 5.288645 5.057349 6.319121 0.000000 15 H 4.892315 4.462937 5.933666 1.074776 0.000000 16 H 6.346254 6.095309 7.383043 1.073456 1.822543 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 -0.454992 -0.057593 0.610153 2 1 0 -0.224038 -0.531880 1.557673 3 1 0 -0.295786 1.007013 0.729623 4 6 0 0.518509 -0.609836 -0.465987 5 1 0 0.320945 -1.667353 -0.600247 6 1 0 0.303996 -0.123589 -1.411276 7 6 0 1.977539 -0.410724 -0.090998 8 1 0 2.547730 -1.304003 0.093001 9 6 0 -1.892581 -0.330601 0.228810 10 1 0 -2.224500 -1.348445 0.339726 11 6 0 -2.710834 0.570359 -0.268939 12 1 0 -2.402102 1.586578 -0.435117 13 1 0 -3.709200 0.320992 -0.574407 14 6 0 2.566429 0.760514 0.021068 15 1 0 2.052374 1.683160 -0.177965 16 1 0 3.606163 0.844823 0.274353 --------------------------------------------------------------------- Rotational constants (GHZ): 10.6771425 1.5478125 1.4677126 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 214.8966564579 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) = -231.689087881 A.U. after 11 cycles Convg = 0.2923D-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 -0.000401782 0.000829033 0.001345808 2 1 0.000216622 0.000702305 0.000064349 3 1 -0.000145926 -0.000553389 -0.000263201 4 6 -0.000163863 -0.000930555 -0.000106670 5 1 -0.000117356 -0.000388845 -0.000124138 6 1 0.000288081 0.000504913 -0.000358417 7 6 -0.001037865 0.000970185 0.001352265 8 1 0.000286999 0.000815620 0.000324085 9 6 0.002062837 -0.001839862 -0.000058348 10 1 0.000418711 0.000766210 0.000471144 11 6 -0.002325017 -0.002945532 -0.001661328 12 1 0.000511280 0.002205523 0.000456078 13 1 0.000179057 0.001269785 0.000008108 14 6 -0.000183608 -0.003997224 -0.002193350 15 1 -0.000062171 0.001118113 0.000381905 16 1 0.000474000 0.001473718 0.000361711 ------------------------------------------------------------------- Cartesian Forces: Max 0.003997224 RMS 0.001181890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002377020 RMS 0.000688339 Search for a local minimum. Step number 15 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 13 14 15 Trust test= 6.50D-01 RLast= 3.06D-01 DXMaxT set to 3.00D-01 Eigenvalues --- 0.00020 0.00237 0.00237 0.00238 0.00241 Eigenvalues --- 0.01676 0.02841 0.03940 0.04066 0.04730 Eigenvalues --- 0.04967 0.05282 0.05429 0.09014 0.09216 Eigenvalues --- 0.12262 0.12808 0.13773 0.15203 0.15997 Eigenvalues --- 0.16003 0.16050 0.16503 0.19042 0.21560 Eigenvalues --- 0.21943 0.22039 0.26850 0.28346 0.28613 Eigenvalues --- 0.29495 0.36531 0.37047 0.37081 0.37218 Eigenvalues --- 0.37229 0.37230 0.37230 0.37232 0.37256 Eigenvalues --- 0.37350 0.585341000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.82115986D-03. Quartic linear search produced a step of 0.10904. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.364 Iteration 1 RMS(Cart)= 0.06818135 RMS(Int)= 0.00254370 Iteration 2 RMS(Cart)= 0.00339450 RMS(Int)= 0.00005687 Iteration 3 RMS(Cart)= 0.00000381 RMS(Int)= 0.00005681 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005681 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04936 0.00046 0.00006 0.00012 0.00018 2.04954 R2 2.04668 -0.00002 0.00002 0.00017 0.00018 2.04686 R3 2.93410 0.00035 0.00016 0.00131 0.00147 2.93557 R4 2.85756 -0.00102 -0.00024 -0.00287 -0.00311 2.85445 R5 2.04876 0.00007 0.00003 -0.00011 -0.00008 2.04868 R6 2.04931 -0.00009 -0.00001 -0.00052 -0.00053 2.04877 R7 2.87153 -0.00061 -0.00008 -0.00242 -0.00251 2.86902 R8 2.03259 0.00002 -0.00007 0.00057 0.00050 2.03309 R9 2.48637 0.00109 0.00056 0.00287 0.00343 2.48980 R10 2.03396 0.00020 -0.00006 0.00083 0.00077 2.03473 R11 2.48484 0.00202 0.00008 -0.00050 -0.00042 2.48442 R12 2.03146 -0.00013 -0.00011 0.00026 0.00015 2.03161 R13 2.02847 0.00006 0.00004 -0.00043 -0.00040 2.02807 R14 2.03103 0.00015 -0.00005 0.00100 0.00095 2.03198 R15 2.02854 0.00002 0.00003 -0.00042 -0.00039 2.02815 A1 1.87781 0.00004 0.00011 0.00197 0.00208 1.87989 A2 1.89282 0.00021 0.00003 0.00051 0.00055 1.89337 A3 1.92180 -0.00014 0.00015 -0.00142 -0.00127 1.92053 A4 1.91124 -0.00025 -0.00032 -0.00295 -0.00326 1.90798 A5 1.92307 0.00003 0.00034 0.00257 0.00291 1.92598 A6 1.93592 0.00011 -0.00031 -0.00067 -0.00098 1.93495 A7 1.89495 0.00025 -0.00005 0.00074 0.00070 1.89565 A8 1.89722 0.00037 -0.00017 -0.00109 -0.00127 1.89595 A9 1.96532 -0.00115 -0.00050 -0.00463 -0.00513 1.96019 A10 1.86855 -0.00006 0.00014 0.00291 0.00305 1.87159 A11 1.91064 0.00037 0.00023 0.00168 0.00191 1.91255 A12 1.92441 0.00027 0.00037 0.00076 0.00112 1.92553 A13 2.02906 0.00038 0.00059 0.00155 0.00207 2.03113 A14 2.17416 -0.00068 -0.00064 -0.00201 -0.00272 2.17144 A15 2.07996 0.00030 0.00006 0.00041 0.00040 2.08036 A16 2.02408 -0.00079 0.00025 -0.00191 -0.00171 2.02237 A17 2.16924 0.00090 -0.00028 0.00261 0.00228 2.17152 A18 2.08870 -0.00008 -0.00007 -0.00123 -0.00134 2.08736 A19 2.12647 -0.00010 -0.00025 -0.00085 -0.00135 2.12512 A20 2.12624 0.00035 -0.00023 0.00154 0.00106 2.12730 A21 2.02943 -0.00012 0.00039 0.00110 0.00123 2.03067 A22 2.13452 -0.00054 -0.00029 -0.00227 -0.00263 2.13189 A23 2.12178 0.00054 -0.00018 0.00203 0.00178 2.12356 A24 2.02588 0.00009 0.00036 0.00111 0.00141 2.02729 D1 1.13400 -0.00012 0.00076 0.00449 0.00525 1.13925 D2 -3.12224 0.00014 0.00080 0.00776 0.00855 -3.11369 D3 -0.98461 -0.00002 0.00082 0.00486 0.00569 -0.97893 D4 -3.10470 -0.00009 0.00073 0.00551 0.00624 -3.09847 D5 -1.07776 0.00017 0.00077 0.00877 0.00954 -1.06822 D6 1.05987 0.00002 0.00080 0.00587 0.00667 1.06654 D7 -0.97850 -0.00015 0.00074 0.00633 0.00707 -0.97143 D8 1.04844 0.00011 0.00079 0.00959 0.01037 1.05882 D9 -3.09711 -0.00004 0.00081 0.00669 0.00751 -3.08960 D10 -0.79941 -0.00010 -0.01188 -0.09898 -0.11085 -0.91026 D11 2.39451 -0.00086 -0.00869 -0.08704 -0.09573 2.29878 D12 -2.86801 -0.00008 -0.01231 -0.10211 -0.11443 -2.98244 D13 0.32591 -0.00084 -0.00912 -0.09018 -0.09930 0.22661 D14 1.29591 0.00014 -0.01194 -0.09969 -0.11163 1.18428 D15 -1.79336 -0.00062 -0.00875 -0.08775 -0.09650 -1.88986 D16 1.99286 -0.00065 -0.00752 -0.08298 -0.09051 1.90235 D17 -1.14625 -0.00047 -0.00727 -0.06109 -0.06835 -1.21460 D18 -0.11680 -0.00047 -0.00729 -0.08203 -0.08932 -0.20612 D19 3.02728 -0.00029 -0.00703 -0.06014 -0.06717 2.96011 D20 -2.16807 -0.00078 -0.00781 -0.08704 -0.09486 -2.26293 D21 0.97601 -0.00060 -0.00756 -0.06514 -0.07270 0.90330 D22 -0.03317 0.00088 -0.00339 -0.00039 -0.00378 -0.03694 D23 -3.12466 -0.00145 0.00171 -0.02213 -0.02042 3.13810 D24 3.11098 0.00106 -0.00313 0.02209 0.01896 3.12994 D25 0.01948 -0.00127 0.00197 0.00035 0.00231 0.02179 D26 -0.00645 -0.00161 0.00340 -0.02343 -0.02003 -0.02649 D27 3.08428 0.00147 -0.00458 0.02008 0.01551 3.09979 D28 -3.09390 -0.00238 0.00670 -0.01107 -0.00437 -3.09828 D29 -0.00317 0.00070 -0.00128 0.03244 0.03116 0.02800 Item Value Threshold Converged? Maximum Force 0.002377 0.000450 NO RMS Force 0.000688 0.000300 NO Maximum Displacement 0.280919 0.001800 NO RMS Displacement 0.068236 0.001200 NO Predicted change in Energy=-6.306942D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.033636 2.595506 -0.243898 2 1 0 -2.469093 3.065429 0.554071 3 1 0 -2.646490 2.967431 -1.184645 4 6 0 -2.810101 1.060149 -0.167191 5 1 0 -3.240362 0.693633 0.757930 6 1 0 -3.350658 0.590367 -0.981140 7 6 0 -1.339367 0.688148 -0.226817 8 1 0 -0.902130 0.320081 0.684685 9 6 0 -4.499738 2.933108 -0.108950 10 1 0 -4.939261 2.741321 0.855101 11 6 0 -5.257018 3.363057 -1.093887 12 1 0 -4.862716 3.528157 -2.080332 13 1 0 -6.304539 3.555160 -0.961323 14 6 0 -0.582373 0.813615 -1.297864 15 1 0 -0.972119 1.166495 -2.235840 16 1 0 0.455212 0.539353 -1.289837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084569 0.000000 3 H 1.083151 1.750488 0.000000 4 C 1.553439 2.158160 2.167881 0.000000 5 H 2.159517 2.502365 3.049006 1.084116 0.000000 6 H 2.159772 3.043019 2.487509 1.084164 1.745622 7 C 2.551246 2.745457 2.796630 1.518222 2.140921 8 H 3.253174 3.163758 3.680441 2.216697 2.369016 9 C 1.510511 2.140239 2.143088 2.523141 2.711596 10 H 2.204647 2.509461 3.077091 2.899094 2.662466 11 C 2.501009 3.252211 2.641895 3.485621 3.823865 12 H 2.754608 3.589377 2.455265 3.736897 4.326926 13 H 3.483453 4.152939 3.711686 4.366557 4.531373 14 C 3.208531 3.472757 2.985351 2.510373 3.362379 15 H 3.203086 3.691949 2.674304 2.769259 3.785656 16 H 4.182561 4.281661 3.940455 3.491967 4.227816 6 7 8 9 10 6 H 0.000000 7 C 2.150316 0.000000 8 H 2.973772 1.075864 0.000000 9 C 2.751279 3.878361 4.516696 0.000000 10 H 3.243770 4.283142 4.710613 1.076734 0.000000 11 C 3.366709 4.822338 5.602505 1.314698 2.070285 12 H 3.482119 4.890313 5.798561 2.090977 3.040022 13 H 4.185188 5.780328 6.508540 2.090644 2.413651 14 C 2.795275 1.317545 2.067927 4.609937 5.228172 15 H 2.750209 2.097585 3.041510 4.482040 5.269935 16 H 3.818710 2.091092 2.406075 5.628152 6.208846 11 12 13 14 15 11 C 0.000000 12 H 1.075084 0.000000 13 H 1.073209 1.825312 0.000000 14 C 5.328561 5.128580 6.353937 0.000000 15 H 4.948667 4.553941 5.980370 1.075279 0.000000 16 H 6.375051 6.151276 7.409268 1.073251 1.823596 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 -0.462086 -0.053265 0.592819 2 1 0 -0.246441 -0.515777 1.549830 3 1 0 -0.307187 1.013380 0.700009 4 6 0 0.532817 -0.613787 -0.460346 5 1 0 0.338747 -1.672404 -0.590637 6 1 0 0.337857 -0.131988 -1.411803 7 6 0 1.980623 -0.408377 -0.052102 8 1 0 2.525610 -1.290052 0.236209 9 6 0 -1.889559 -0.338905 0.189865 10 1 0 -2.184151 -1.374427 0.206179 11 6 0 -2.737662 0.570818 -0.236228 12 1 0 -2.467022 1.609051 -0.304289 13 1 0 -3.732591 0.316498 -0.548022 14 6 0 2.582487 0.762782 -0.006605 15 1 0 2.086465 1.672535 -0.293897 16 1 0 3.608991 0.857591 0.292006 --------------------------------------------------------------------- Rotational constants (GHZ): 10.8361745 1.5361068 1.4522063 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 214.6907827047 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) = -231.689636919 A.U. after 11 cycles Convg = 0.3331D-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 -0.000280242 0.000144794 0.001761264 2 1 0.000426189 0.000735572 0.000229636 3 1 -0.000181184 -0.000150795 -0.000008609 4 6 -0.000128357 -0.000879186 -0.000665822 5 1 -0.000154424 -0.000543010 -0.000112923 6 1 0.000181549 0.000353618 -0.000344378 7 6 0.001111565 0.002277560 -0.000227177 8 1 -0.000050383 0.000387900 0.000004308 9 6 0.001025984 -0.003775057 -0.000617348 10 1 0.000802186 0.001633160 0.000777984 11 6 -0.001324603 0.000240876 -0.001730668 12 1 0.000054116 0.001281021 0.000512647 13 1 -0.000150395 0.000226053 -0.000112640 14 6 -0.001635206 -0.003347945 -0.000004428 15 1 -0.000070712 0.000370736 0.000343430 16 1 0.000373916 0.001044702 0.000194724 ------------------------------------------------------------------- Cartesian Forces: Max 0.003775057 RMS 0.001063748 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002386977 RMS 0.000613533 Search for a local minimum. Step number 16 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 15 16 Trust test= 8.71D-01 RLast= 3.30D-01 DXMaxT set to 4.24D-01 Maximum step size ( 0.424) exceeded in linear search. -- Step size scaled by 0.817 Quartic linear search produced a step of 1.28562. Iteration 1 RMS(Cart)= 0.08762780 RMS(Int)= 0.00419214 Iteration 2 RMS(Cart)= 0.00560572 RMS(Int)= 0.00011750 Iteration 3 RMS(Cart)= 0.00001057 RMS(Int)= 0.00011729 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011729 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04954 0.00071 0.00023 0.00000 0.00023 2.04977 R2 2.04686 -0.00011 0.00024 0.00000 0.00024 2.04709 R3 2.93557 0.00024 0.00189 0.00000 0.00189 2.93746 R4 2.85445 -0.00059 -0.00400 0.00000 -0.00400 2.85045 R5 2.04868 0.00015 -0.00010 0.00000 -0.00010 2.04858 R6 2.04877 0.00001 -0.00069 0.00000 -0.00069 2.04809 R7 2.86902 -0.00045 -0.00322 0.00000 -0.00322 2.86580 R8 2.03309 -0.00015 0.00064 0.00000 0.00064 2.03373 R9 2.48980 -0.00138 0.00441 0.00000 0.00441 2.49420 R10 2.03473 0.00008 0.00099 0.00000 0.00099 2.03573 R11 2.48442 0.00239 -0.00055 0.00000 -0.00055 2.48387 R12 2.03161 -0.00025 0.00019 0.00000 0.00019 2.03181 R13 2.02807 0.00017 -0.00051 0.00000 -0.00051 2.02756 R14 2.03198 -0.00015 0.00122 0.00000 0.00122 2.03321 R15 2.02815 0.00010 -0.00050 0.00000 -0.00050 2.02765 A1 1.87989 -0.00001 0.00267 0.00000 0.00267 1.88256 A2 1.89337 0.00010 0.00070 0.00000 0.00070 1.89407 A3 1.92053 -0.00017 -0.00163 0.00000 -0.00163 1.91890 A4 1.90798 -0.00020 -0.00419 0.00000 -0.00419 1.90379 A5 1.92598 -0.00032 0.00375 0.00000 0.00374 1.92972 A6 1.93495 0.00057 -0.00126 0.00000 -0.00126 1.93369 A7 1.89565 0.00019 0.00089 0.00000 0.00090 1.89655 A8 1.89595 0.00055 -0.00163 0.00000 -0.00164 1.89431 A9 1.96019 -0.00113 -0.00660 0.00000 -0.00661 1.95358 A10 1.87159 -0.00014 0.00392 0.00000 0.00391 1.87550 A11 1.91255 0.00035 0.00245 0.00000 0.00244 1.91499 A12 1.92553 0.00022 0.00144 0.00000 0.00141 1.92694 A13 2.03113 0.00018 0.00266 0.00000 0.00245 2.03358 A14 2.17144 -0.00056 -0.00350 0.00000 -0.00370 2.16773 A15 2.08036 0.00038 0.00051 0.00000 0.00031 2.08067 A16 2.02237 -0.00093 -0.00220 0.00000 -0.00230 2.02007 A17 2.17152 0.00091 0.00293 0.00000 0.00284 2.17436 A18 2.08736 0.00009 -0.00172 0.00000 -0.00182 2.08554 A19 2.12512 0.00010 -0.00174 0.00000 -0.00223 2.12289 A20 2.12730 0.00014 0.00137 0.00000 0.00087 2.12817 A21 2.03067 -0.00023 0.00159 0.00000 0.00109 2.03176 A22 2.13189 -0.00040 -0.00338 0.00000 -0.00349 2.12840 A23 2.12356 0.00034 0.00229 0.00000 0.00218 2.12574 A24 2.02729 0.00009 0.00181 0.00000 0.00170 2.02899 D1 1.13925 -0.00006 0.00675 0.00000 0.00675 1.14600 D2 -3.11369 0.00017 0.01100 0.00000 0.01099 -3.10270 D3 -0.97893 0.00009 0.00731 0.00000 0.00732 -0.97161 D4 -3.09847 -0.00012 0.00802 0.00000 0.00802 -3.09045 D5 -1.06822 0.00011 0.01226 0.00000 0.01225 -1.05597 D6 1.06654 0.00003 0.00858 0.00000 0.00858 1.07513 D7 -0.97143 -0.00027 0.00909 0.00000 0.00910 -0.96233 D8 1.05882 -0.00004 0.01334 0.00000 0.01333 1.07215 D9 -3.08960 -0.00012 0.00965 0.00000 0.00966 -3.07994 D10 -0.91026 0.00018 -0.14251 0.00000 -0.14251 -1.05277 D11 2.29878 -0.00099 -0.12307 0.00000 -0.12307 2.17572 D12 -2.98244 0.00050 -0.14711 0.00000 -0.14711 -3.12955 D13 0.22661 -0.00068 -0.12766 0.00000 -0.12767 0.09894 D14 1.18428 0.00057 -0.14351 0.00000 -0.14350 1.04078 D15 -1.88986 -0.00060 -0.12406 0.00000 -0.12406 -2.01392 D16 1.90235 -0.00064 -0.11636 0.00000 -0.11637 1.78598 D17 -1.21460 -0.00093 -0.08788 0.00000 -0.08787 -1.30247 D18 -0.20612 -0.00038 -0.11483 0.00000 -0.11483 -0.32095 D19 2.96011 -0.00067 -0.08635 0.00000 -0.08634 2.87378 D20 -2.26293 -0.00055 -0.12195 0.00000 -0.12196 -2.38489 D21 0.90330 -0.00085 -0.09347 0.00000 -0.09347 0.80984 D22 -0.03694 0.00051 -0.00486 0.00000 -0.00484 -0.04178 D23 3.13810 -0.00081 -0.02625 0.00000 -0.02624 3.11187 D24 3.12994 0.00021 0.02437 0.00000 0.02435 -3.12889 D25 0.02179 -0.00111 0.00297 0.00000 0.00296 0.02475 D26 -0.02649 -0.00058 -0.02575 0.00000 -0.02575 -0.05223 D27 3.09979 0.00072 0.01994 0.00000 0.01993 3.11971 D28 -3.09828 -0.00176 -0.00562 0.00000 -0.00562 -3.10389 D29 0.02800 -0.00046 0.04007 0.00000 0.04006 0.06806 Item Value Threshold Converged? Maximum Force 0.002387 0.000450 NO RMS Force 0.000614 0.000300 NO Maximum Displacement 0.351635 0.001800 NO RMS Displacement 0.087802 0.001200 NO Predicted change in Energy=-3.753065D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.050246 2.582473 -0.260413 2 1 0 -2.495606 3.073873 0.531710 3 1 0 -2.669405 2.945540 -1.207318 4 6 0 -2.797156 1.051794 -0.164238 5 1 0 -3.226663 0.686646 0.761711 6 1 0 -3.319309 0.564359 -0.979338 7 6 0 -1.318448 0.718260 -0.208977 8 1 0 -0.851344 0.478572 0.730476 9 6 0 -4.520620 2.891488 -0.127144 10 1 0 -4.983569 2.575676 0.792872 11 6 0 -5.261151 3.418849 -1.076447 12 1 0 -4.840877 3.714234 -2.020981 13 1 0 -6.309585 3.603045 -0.942081 14 6 0 -0.580604 0.762770 -1.302447 15 1 0 -0.999604 1.008956 -2.262368 16 1 0 0.469797 0.544472 -1.284956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084694 0.000000 3 H 1.083276 1.752397 0.000000 4 C 1.554439 2.159649 2.165782 0.000000 5 H 2.161023 2.507230 3.047985 1.084062 0.000000 6 H 2.159174 3.042929 2.478785 1.083801 1.747795 7 C 2.545006 2.735549 2.789722 1.516516 2.141148 8 H 3.200536 3.078749 3.625786 2.217043 2.384620 9 C 1.508393 2.137296 2.143990 2.521146 2.706606 10 H 2.201634 2.550758 3.081057 2.831727 2.579946 11 C 2.500707 3.217673 2.637858 3.536431 3.870775 12 H 2.754422 3.525137 2.442995 3.835737 4.417618 13 H 3.482747 4.122926 3.708580 4.410337 4.573040 14 C 3.239797 3.517465 3.022685 2.508417 3.356810 15 H 3.269390 3.782695 2.766175 2.763183 3.769447 16 H 4.194500 4.300204 3.952941 3.490897 4.227632 6 7 8 9 10 6 H 0.000000 7 C 2.149554 0.000000 8 H 3.003610 1.076201 0.000000 9 C 2.754072 3.870855 4.474512 0.000000 10 H 3.155295 4.229279 4.634331 1.077259 0.000000 11 C 3.453736 4.857014 5.599696 1.314409 2.069382 12 H 3.649918 4.966560 5.827212 2.089520 3.038822 13 H 4.263420 5.811270 6.507854 2.090653 2.413268 14 C 2.764828 1.319876 2.070470 4.629957 5.202220 15 H 2.687910 2.098233 3.043091 4.527766 5.259380 16 H 3.801462 2.094219 2.410752 5.635004 6.179187 11 12 13 14 15 11 C 0.000000 12 H 1.075187 0.000000 13 H 1.072938 1.825785 0.000000 14 C 5.386405 5.232338 6.404549 0.000000 15 H 5.037338 4.704485 6.055440 1.075926 0.000000 16 H 6.414770 6.228352 7.445296 1.072987 1.824888 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 -0.471540 -0.040030 0.569867 2 1 0 -0.276966 -0.480892 1.541639 3 1 0 -0.320446 1.029362 0.653867 4 6 0 0.550107 -0.619086 -0.448570 5 1 0 0.359244 -1.679674 -0.566525 6 1 0 0.381489 -0.149393 -1.410641 7 6 0 1.982303 -0.403783 0.001189 8 1 0 2.485839 -1.255119 0.425320 9 6 0 -1.885550 -0.343297 0.141083 10 1 0 -2.130743 -1.387629 0.042406 11 6 0 -2.772959 0.564697 -0.199103 12 1 0 -2.552681 1.615788 -0.147042 13 1 0 -3.762923 0.299710 -0.516827 14 6 0 2.607781 0.757564 -0.044873 15 1 0 2.142065 1.639420 -0.448674 16 1 0 3.614272 0.872042 0.308923 --------------------------------------------------------------------- Rotational constants (GHZ): 11.0934199 1.5183069 1.4337204 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 214.4405703032 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) = -231.689984325 A.U. after 12 cycles Convg = 0.6324D-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 0.000186509 -0.000953670 0.002345641 2 1 0.000699450 0.000751231 0.000421599 3 1 -0.000221450 0.000421457 0.000352827 4 6 0.000176555 -0.000672454 -0.001139828 5 1 -0.000213233 -0.000701194 -0.000052806 6 1 0.000106877 0.000033708 -0.000332913 7 6 0.003512924 0.003761475 -0.002892803 8 1 -0.000530631 -0.000300985 -0.000208082 9 6 -0.000554433 -0.006281121 -0.001844996 10 1 0.001170089 0.002801909 0.001407697 11 6 -0.000140619 0.004312322 -0.000921274 12 1 -0.000503653 0.000088762 0.000207754 13 1 -0.000585399 -0.000999836 -0.000538938 14 6 -0.003446659 -0.002152456 0.002619480 15 1 0.000039083 -0.000555500 0.000491290 16 1 0.000304590 0.000446353 0.000085352 ------------------------------------------------------------------- Cartesian Forces: Max 0.006281121 RMS 0.001742485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004458790 RMS 0.000906914 Search for a local minimum. Step number 17 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 16 17 Eigenvalues --- 0.00059 0.00237 0.00237 0.00244 0.00387 Eigenvalues --- 0.02169 0.02630 0.04002 0.04091 0.04195 Eigenvalues --- 0.04923 0.05283 0.05448 0.08962 0.09142 Eigenvalues --- 0.12213 0.12741 0.13795 0.15198 0.15933 Eigenvalues --- 0.16001 0.16011 0.16410 0.19116 0.20975 Eigenvalues --- 0.21813 0.22066 0.26884 0.28349 0.28606 Eigenvalues --- 0.30832 0.36608 0.37045 0.37084 0.37199 Eigenvalues --- 0.37229 0.37230 0.37230 0.37232 0.37284 Eigenvalues --- 0.37338 0.575511000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.60113093D-03. Quartic linear search produced a step of 0.26310. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.715 Iteration 1 RMS(Cart)= 0.09996678 RMS(Int)= 0.00627766 Iteration 2 RMS(Cart)= 0.00851680 RMS(Int)= 0.00022446 Iteration 3 RMS(Cart)= 0.00004106 RMS(Int)= 0.00022222 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00022222 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04977 0.00101 0.00006 0.00168 0.00174 2.05151 R2 2.04709 -0.00025 0.00006 -0.00006 0.00000 2.04710 R3 2.93746 0.00004 0.00050 0.00129 0.00178 2.93925 R4 2.85045 0.00043 -0.00105 -0.00159 -0.00265 2.84780 R5 2.04858 0.00028 -0.00003 0.00031 0.00028 2.04886 R6 2.04809 0.00018 -0.00018 -0.00020 -0.00038 2.04770 R7 2.86580 -0.00038 -0.00085 -0.00275 -0.00360 2.86220 R8 2.03373 -0.00034 0.00017 -0.00008 0.00009 2.03381 R9 2.49420 -0.00446 0.00116 -0.00711 -0.00595 2.48825 R10 2.03573 -0.00012 0.00026 0.00046 0.00072 2.03645 R11 2.48387 0.00296 -0.00014 0.00298 0.00284 2.48671 R12 2.03181 -0.00035 0.00005 -0.00047 -0.00042 2.03139 R13 2.02756 0.00033 -0.00013 0.00029 0.00015 2.02771 R14 2.03321 -0.00058 0.00032 0.00012 0.00044 2.03365 R15 2.02765 0.00021 -0.00013 0.00007 -0.00006 2.02759 A1 1.88256 -0.00006 0.00070 -0.00052 0.00019 1.88275 A2 1.89407 -0.00010 0.00018 0.00269 0.00287 1.89694 A3 1.91890 -0.00025 -0.00043 0.00010 -0.00034 1.91856 A4 1.90379 -0.00019 -0.00110 -0.00498 -0.00608 1.89771 A5 1.92972 -0.00083 0.00098 -0.00037 0.00062 1.93034 A6 1.93369 0.00141 -0.00033 0.00300 0.00267 1.93635 A7 1.89655 0.00006 0.00024 0.00005 0.00028 1.89683 A8 1.89431 0.00084 -0.00043 0.00223 0.00179 1.89610 A9 1.95358 -0.00100 -0.00174 -0.00858 -0.01032 1.94326 A10 1.87550 -0.00023 0.00103 0.00310 0.00412 1.87962 A11 1.91499 0.00034 0.00064 0.00198 0.00260 1.91760 A12 1.92694 0.00003 0.00037 0.00166 0.00202 1.92897 A13 2.03358 -0.00028 0.00064 0.00188 0.00208 2.03566 A14 2.16773 -0.00016 -0.00097 -0.00469 -0.00611 2.16163 A15 2.08067 0.00048 0.00008 0.00073 0.00037 2.08105 A16 2.02007 -0.00094 -0.00060 -0.00071 -0.00226 2.01781 A17 2.17436 0.00086 0.00075 0.00577 0.00557 2.17993 A18 2.08554 0.00021 -0.00048 0.00133 -0.00010 2.08544 A19 2.12289 0.00046 -0.00059 0.00009 -0.00062 2.12226 A20 2.12817 -0.00005 0.00023 -0.00052 -0.00043 2.12774 A21 2.03176 -0.00039 0.00029 0.00123 0.00138 2.03314 A22 2.12840 -0.00016 -0.00092 -0.00350 -0.00445 2.12395 A23 2.12574 0.00008 0.00057 0.00058 0.00112 2.12686 A24 2.02899 0.00007 0.00045 0.00276 0.00318 2.03217 D1 1.14600 0.00005 0.00178 -0.00630 -0.00452 1.14148 D2 -3.10270 0.00027 0.00289 -0.00138 0.00151 -3.10119 D3 -0.97161 0.00023 0.00192 -0.00332 -0.00139 -0.97301 D4 -3.09045 -0.00019 0.00211 -0.00818 -0.00606 -3.09651 D5 -1.05597 0.00003 0.00322 -0.00325 -0.00003 -1.05600 D6 1.07513 -0.00001 0.00226 -0.00519 -0.00294 1.07219 D7 -0.96233 -0.00044 0.00239 -0.01001 -0.00761 -0.96994 D8 1.07215 -0.00022 0.00351 -0.00508 -0.00158 1.07057 D9 -3.07994 -0.00026 0.00254 -0.00702 -0.00449 -3.08443 D10 -1.05277 0.00058 -0.03749 -0.00101 -0.03852 -1.09129 D11 2.17572 -0.00118 -0.03238 -0.08715 -0.11952 2.05620 D12 -3.12955 0.00133 -0.03870 -0.00020 -0.03892 3.11471 D13 0.09894 -0.00042 -0.03359 -0.08635 -0.11992 -0.02098 D14 1.04078 0.00119 -0.03776 0.00432 -0.03345 1.00733 D15 -2.01392 -0.00057 -0.03264 -0.08182 -0.11444 -2.12836 D16 1.78598 -0.00059 -0.03062 -0.17773 -0.20834 1.57764 D17 -1.30247 -0.00150 -0.02312 -0.13159 -0.15470 -1.45718 D18 -0.32095 -0.00024 -0.03021 -0.17350 -0.20371 -0.52466 D19 2.87378 -0.00115 -0.02271 -0.12736 -0.15007 2.72371 D20 -2.38489 -0.00018 -0.03209 -0.17954 -0.21163 -2.59653 D21 0.80984 -0.00109 -0.02459 -0.13340 -0.15799 0.65185 D22 -0.04178 0.00007 -0.00127 -0.02733 -0.02858 -0.07036 D23 3.11187 0.00002 -0.00690 -0.01112 -0.01800 3.09387 D24 -3.12889 -0.00084 0.00641 0.01995 0.02633 -3.10256 D25 0.02475 -0.00089 0.00078 0.03616 0.03692 0.06167 D26 -0.05223 0.00083 -0.00677 0.04691 0.04016 -0.01207 D27 3.11971 -0.00017 0.00524 0.01429 0.01955 3.13927 D28 -3.10389 -0.00094 -0.00148 -0.04216 -0.04366 3.13563 D29 0.06806 -0.00194 0.01054 -0.07479 -0.06427 0.00379 Item Value Threshold Converged? Maximum Force 0.004459 0.000450 NO RMS Force 0.000907 0.000300 NO Maximum Displacement 0.454654 0.001800 NO RMS Displacement 0.101606 0.001200 NO Predicted change in Energy=-9.047025D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.072189 2.568858 -0.253836 2 1 0 -2.547512 3.062121 0.558547 3 1 0 -2.678385 2.954282 -1.186496 4 6 0 -2.780792 1.042735 -0.181344 5 1 0 -3.215253 0.649186 0.730729 6 1 0 -3.271273 0.556472 -1.016306 7 6 0 -1.292207 0.764118 -0.204447 8 1 0 -0.794906 0.719165 0.748957 9 6 0 -4.550863 2.840485 -0.150074 10 1 0 -5.031941 2.466530 0.738766 11 6 0 -5.264186 3.479253 -1.052718 12 1 0 -4.818259 3.871053 -1.948927 13 1 0 -6.317331 3.644474 -0.930420 14 6 0 -0.576118 0.694120 -1.307207 15 1 0 -1.028274 0.770655 -2.280769 16 1 0 0.485100 0.537500 -1.284394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085614 0.000000 3 H 1.083276 1.753263 0.000000 4 C 1.555384 2.163279 2.162135 0.000000 5 H 2.162169 2.509538 3.045890 1.084211 0.000000 6 H 2.161178 3.046681 2.475878 1.083598 1.750390 7 C 2.535322 2.727411 2.771773 1.514611 2.141465 8 H 3.100480 2.932121 3.505599 2.216733 2.421427 9 C 1.506993 2.136511 2.143197 2.523100 2.713201 10 H 2.199172 2.561170 3.079571 2.818060 2.569661 11 C 2.504373 3.185983 2.641942 3.586524 3.922766 12 H 2.760038 3.478231 2.449659 3.908325 4.486715 13 H 3.485063 4.094836 3.712662 4.453904 4.621044 14 C 3.294633 3.602064 3.089083 2.499938 3.334703 15 H 3.394050 3.952292 2.947631 2.748260 3.723809 16 H 4.224070 4.355099 3.982218 3.483968 4.214951 6 7 8 9 10 6 H 0.000000 7 C 2.149171 0.000000 8 H 3.045491 1.076247 0.000000 9 C 2.757612 3.864337 4.406300 0.000000 10 H 3.135052 4.215859 4.583215 1.077643 0.000000 11 C 3.537750 4.885503 5.553250 1.315910 2.070980 12 H 3.774837 5.012913 5.779304 2.090321 3.040072 13 H 4.338386 5.837410 6.471083 2.091828 2.413702 14 C 2.714302 1.316725 2.067924 4.663094 5.213617 15 H 2.583754 2.093040 3.039137 4.607894 5.293669 16 H 3.765975 2.091999 2.409551 5.652552 6.184826 11 12 13 14 15 11 C 0.000000 12 H 1.074965 0.000000 13 H 1.073018 1.826447 0.000000 14 C 5.458912 5.338583 6.465917 0.000000 15 H 5.175670 4.907807 6.168987 1.076162 0.000000 16 H 6.462343 6.299191 7.486765 1.072955 1.826862 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 -0.487232 -0.063312 0.551786 2 1 0 -0.324826 -0.544418 1.511327 3 1 0 -0.336430 1.001254 0.683867 4 6 0 0.569217 -0.595939 -0.457888 5 1 0 0.388811 -1.651971 -0.624517 6 1 0 0.432580 -0.085213 -1.403760 7 6 0 1.978112 -0.389538 0.058311 8 1 0 2.400152 -1.189311 0.641881 9 6 0 -1.885954 -0.344515 0.066474 10 1 0 -2.115687 -1.381239 -0.117212 11 6 0 -2.807843 0.570459 -0.144621 12 1 0 -2.617180 1.613443 0.032531 13 1 0 -3.790189 0.315974 -0.493336 14 6 0 2.647996 0.736955 -0.068318 15 1 0 2.247864 1.574565 -0.612770 16 1 0 3.629123 0.862254 0.347522 --------------------------------------------------------------------- Rotational constants (GHZ): 11.4216117 1.4923698 1.4151171 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 214.1413565572 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) = -231.690788943 A.U. after 13 cycles Convg = 0.2478D-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 0.000392881 -0.002996759 0.000647634 2 1 0.000185867 0.000426896 0.000413199 3 1 -0.000112628 0.000731038 0.000398258 4 6 0.000853897 -0.000675976 -0.000016004 5 1 -0.000454954 -0.000903569 0.000035231 6 1 0.000296483 -0.000012998 -0.000298751 7 6 0.001368809 0.007765003 -0.001124598 8 1 -0.001314968 -0.002084978 0.000443865 9 6 -0.001252566 0.001408315 0.000775015 10 1 0.000469462 0.000128761 -0.000100769 11 6 0.000803751 0.000284744 -0.000559620 12 1 -0.000602606 -0.000206223 -0.000112190 13 1 -0.000229471 -0.000072784 -0.000177234 14 6 -0.001343265 -0.004034478 -0.000567025 15 1 0.000539682 -0.000713684 0.000500817 16 1 0.000399625 0.000956692 -0.000257829 ------------------------------------------------------------------- Cartesian Forces: Max 0.007765003 RMS 0.001508908 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002102077 RMS 0.000706180 Search for a local minimum. Step number 18 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 17 18 Trust test= 8.89D-01 RLast= 5.09D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00028 0.00237 0.00238 0.00267 0.01177 Eigenvalues --- 0.02125 0.02596 0.03963 0.04108 0.04189 Eigenvalues --- 0.04908 0.05306 0.05391 0.08915 0.09072 Eigenvalues --- 0.12229 0.12653 0.13696 0.15233 0.15914 Eigenvalues --- 0.16000 0.16130 0.16409 0.19110 0.20996 Eigenvalues --- 0.21720 0.22251 0.26881 0.28365 0.28717 Eigenvalues --- 0.31526 0.36558 0.36997 0.37086 0.37203 Eigenvalues --- 0.37226 0.37230 0.37230 0.37231 0.37257 Eigenvalues --- 0.37348 0.581311000.000001000.000001000.00000 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=-2.48460460D-03. Quartic linear search produced a step of 0.47772. Maximum step size ( 0.600) exceeded in Quadratic search. -- Step size scaled by 0.915 Iteration 1 RMS(Cart)= 0.10206857 RMS(Int)= 0.03485843 Iteration 2 RMS(Cart)= 0.05986547 RMS(Int)= 0.00177567 Iteration 3 RMS(Cart)= 0.00267465 RMS(Int)= 0.00049488 Iteration 4 RMS(Cart)= 0.00000402 RMS(Int)= 0.00049487 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049487 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05151 0.00059 0.00083 0.00390 0.00473 2.05624 R2 2.04710 -0.00012 0.00000 -0.00020 -0.00020 2.04690 R3 2.93925 -0.00029 0.00085 0.00039 0.00124 2.94049 R4 2.84780 0.00106 -0.00126 -0.00036 -0.00163 2.84618 R5 2.04886 0.00054 0.00014 0.00134 0.00147 2.05033 R6 2.04770 0.00010 -0.00018 0.00006 -0.00012 2.04758 R7 2.86220 -0.00068 -0.00172 -0.00660 -0.00832 2.85388 R8 2.03381 -0.00013 0.00004 0.00020 0.00024 2.03405 R9 2.48825 0.00025 -0.00284 -0.01591 -0.01876 2.46949 R10 2.03645 -0.00034 0.00035 0.00076 0.00110 2.03755 R11 2.48671 0.00060 0.00135 0.00545 0.00681 2.49352 R12 2.03139 -0.00023 -0.00020 -0.00055 -0.00075 2.03064 R13 2.02771 0.00019 0.00007 0.00054 0.00062 2.02833 R14 2.03365 -0.00073 0.00021 -0.00053 -0.00032 2.03333 R15 2.02759 0.00025 -0.00003 0.00029 0.00026 2.02785 A1 1.88275 0.00003 0.00009 -0.00464 -0.00455 1.87820 A2 1.89694 -0.00028 0.00137 0.00571 0.00704 1.90398 A3 1.91856 -0.00068 -0.00016 -0.00302 -0.00332 1.91525 A4 1.89771 -0.00018 -0.00291 -0.00604 -0.00890 1.88881 A5 1.93034 -0.00088 0.00030 -0.00622 -0.00590 1.92444 A6 1.93635 0.00194 0.00127 0.01387 0.01511 1.95147 A7 1.89683 -0.00007 0.00013 -0.00027 -0.00018 1.89665 A8 1.89610 0.00082 0.00085 0.00989 0.01072 1.90682 A9 1.94326 -0.00053 -0.00493 -0.01413 -0.01908 1.92417 A10 1.87962 -0.00023 0.00197 0.00320 0.00513 1.88475 A11 1.91760 0.00029 0.00124 0.00254 0.00371 1.92131 A12 1.92897 -0.00026 0.00097 -0.00060 0.00041 1.92938 A13 2.03566 -0.00163 0.00099 -0.00040 -0.00161 2.03405 A14 2.16163 0.00110 -0.00292 0.00280 -0.00232 2.15931 A15 2.08105 0.00072 0.00018 0.01074 0.00871 2.08976 A16 2.01781 -0.00032 -0.00108 -0.00967 -0.01141 2.00640 A17 2.17993 -0.00003 0.00266 0.00974 0.01175 2.19167 A18 2.08544 0.00035 -0.00005 -0.00007 -0.00077 2.08467 A19 2.12226 0.00059 -0.00030 0.00337 0.00299 2.12525 A20 2.12774 -0.00016 -0.00020 0.00029 0.00000 2.12774 A21 2.03314 -0.00042 0.00066 -0.00389 -0.00331 2.02983 A22 2.12395 0.00027 -0.00212 -0.00329 -0.00577 2.11819 A23 2.12686 0.00016 0.00054 0.00438 0.00457 2.13142 A24 2.03217 -0.00043 0.00152 -0.00007 0.00110 2.03326 D1 1.14148 0.00005 -0.00216 -0.01152 -0.01363 1.12785 D2 -3.10119 0.00019 0.00072 -0.00242 -0.00163 -3.10282 D3 -0.97301 0.00007 -0.00067 -0.00559 -0.00625 -0.97925 D4 -3.09651 -0.00017 -0.00290 -0.01723 -0.02012 -3.11663 D5 -1.05600 -0.00003 -0.00002 -0.00812 -0.00811 -1.06411 D6 1.07219 -0.00015 -0.00140 -0.01130 -0.01273 1.05946 D7 -0.96994 -0.00014 -0.00364 -0.02015 -0.02382 -0.99376 D8 1.07057 0.00000 -0.00076 -0.01104 -0.01181 1.05876 D9 -3.08443 -0.00012 -0.00214 -0.01421 -0.01643 -3.10086 D10 -1.09129 -0.00026 -0.01840 0.01451 -0.00392 -1.09522 D11 2.05620 -0.00009 -0.05710 0.01455 -0.04248 2.01372 D12 3.11471 0.00067 -0.01859 0.02603 0.00737 3.12208 D13 -0.02098 0.00084 -0.05729 0.02607 -0.03119 -0.05217 D14 1.00733 0.00019 -0.01598 0.02858 0.01255 1.01988 D15 -2.12836 0.00036 -0.05467 0.02862 -0.02600 -2.15437 D16 1.57764 -0.00002 -0.09953 -0.14794 -0.24763 1.33001 D17 -1.45718 -0.00210 -0.07391 -0.29283 -0.36661 -1.82378 D18 -0.52466 0.00022 -0.09732 -0.14012 -0.23759 -0.76225 D19 2.72371 -0.00186 -0.07169 -0.28502 -0.35656 2.36714 D20 -2.59653 0.00048 -0.10110 -0.14529 -0.24652 -2.84305 D21 0.65185 -0.00160 -0.07548 -0.29019 -0.36550 0.28634 D22 -0.07036 0.00046 -0.01365 0.04469 0.03124 -0.03912 D23 3.09387 0.00014 -0.00860 -0.01079 -0.01918 3.07469 D24 -3.10256 -0.00154 0.01258 -0.10310 -0.09072 3.08990 D25 0.06167 -0.00186 0.01764 -0.15857 -0.14114 -0.07947 D26 -0.01207 0.00021 0.01919 0.00246 0.02171 0.00964 D27 3.13927 -0.00025 0.00934 0.03245 0.04186 -3.10206 D28 3.13563 0.00038 -0.02086 0.00253 -0.01839 3.11723 D29 0.00379 -0.00008 -0.03070 0.03252 0.00175 0.00554 Item Value Threshold Converged? Maximum Force 0.002102 0.000450 NO RMS Force 0.000706 0.000300 NO Maximum Displacement 0.798067 0.001800 NO RMS Displacement 0.154866 0.001200 NO Predicted change in Energy=-1.889896D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.102211 2.584661 -0.212087 2 1 0 -2.630175 3.041811 0.655205 3 1 0 -2.683334 3.049454 -1.096264 4 6 0 -2.748260 1.069764 -0.244713 5 1 0 -3.186263 0.591931 0.625363 6 1 0 -3.184500 0.619895 -1.128658 7 6 0 -1.249659 0.882967 -0.239559 8 1 0 -0.749882 1.029764 0.702382 9 6 0 -4.590362 2.810613 -0.159321 10 1 0 -5.089079 2.361563 0.684603 11 6 0 -5.289746 3.522689 -1.022409 12 1 0 -4.827442 4.004899 -1.864103 13 1 0 -6.346108 3.674826 -0.908298 14 6 0 -0.556787 0.547547 -1.295563 15 1 0 -1.034629 0.348336 -2.238826 16 1 0 0.514047 0.480289 -1.277688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088118 0.000000 3 H 1.083171 1.752292 0.000000 4 C 1.556039 2.170890 2.156044 0.000000 5 H 2.163183 2.512376 3.042426 1.084990 0.000000 6 H 2.169603 3.058614 2.480922 1.083534 1.754245 7 C 2.515644 2.714228 2.735513 1.510207 2.140847 8 H 2.964357 2.754281 3.324532 2.211811 2.476607 9 C 1.506132 2.135238 2.138146 2.535978 2.740396 10 H 2.191226 2.551433 3.071204 2.830513 2.599195 11 C 2.514325 3.181030 2.650055 3.616739 3.965997 12 H 2.778966 3.478855 2.469747 3.944672 4.532025 13 H 3.492283 4.080859 3.720529 4.491236 4.673433 14 C 3.435540 3.784942 3.289599 2.485870 3.256696 15 H 3.658375 4.263330 3.364478 2.726440 3.590605 16 H 4.317546 4.492616 4.105699 3.472343 4.162495 6 7 8 9 10 6 H 0.000000 7 C 2.145533 0.000000 8 H 3.073771 1.076374 0.000000 9 C 2.777644 3.857791 4.320098 0.000000 10 H 3.154163 4.216807 4.539013 1.078226 0.000000 11 C 3.587417 4.889099 5.458933 1.319512 2.074216 12 H 3.833847 5.018578 5.662576 2.094948 3.043831 13 H 4.401923 5.849400 6.395967 2.095346 2.417048 14 C 2.634002 1.306798 2.064365 4.762588 5.268147 15 H 2.434781 2.080657 3.032512 4.798998 5.388699 16 H 3.704180 2.085790 2.412492 5.721551 6.227744 11 12 13 14 15 11 C 0.000000 12 H 1.074570 0.000000 13 H 1.073344 1.824515 0.000000 14 C 5.597051 5.524039 6.591364 0.000000 15 H 5.446302 5.281694 6.406843 1.075994 0.000000 16 H 6.557848 6.426372 7.576492 1.073093 1.827456 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 -0.526180 -0.163094 0.544539 2 1 0 -0.403369 -0.818849 1.404133 3 1 0 -0.390269 0.855413 0.887219 4 6 0 0.584794 -0.477839 -0.498500 5 1 0 0.440225 -1.488534 -0.865648 6 1 0 0.488879 0.200151 -1.338248 7 6 0 1.949189 -0.346605 0.135477 8 1 0 2.258943 -1.150305 0.781000 9 6 0 -1.904776 -0.338494 -0.036101 10 1 0 -2.115061 -1.324184 -0.419203 11 6 0 -2.845636 0.585929 -0.072647 12 1 0 -2.683911 1.573532 0.318743 13 1 0 -3.822526 0.385824 -0.469776 14 6 0 2.750863 0.664524 -0.071066 15 1 0 2.487731 1.458709 -0.747670 16 1 0 3.689840 0.761722 0.439232 --------------------------------------------------------------------- Rotational constants (GHZ): 12.1594279 1.4398332 1.3870848 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 213.6073071697 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) = -231.691645951 A.U. after 13 cycles Convg = 0.4664D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000516722 -0.001804952 -0.003923379 2 1 -0.000770274 -0.001156390 -0.000278043 3 1 0.000247259 0.001151431 0.000074032 4 6 0.000941162 0.003322158 0.003454007 5 1 -0.000418623 -0.001064834 0.000224955 6 1 0.000219663 0.000622173 -0.000134198 7 6 -0.007393642 -0.003382281 0.009205966 8 1 -0.000744532 0.004045803 -0.000131670 9 6 -0.004261040 0.004047893 0.002063578 10 1 -0.000505645 -0.000260676 -0.001030336 11 6 0.003973594 -0.001352100 0.002834280 12 1 -0.000016654 -0.000516951 -0.000405843 13 1 -0.000128038 -0.001332785 -0.000463267 14 6 0.006855439 -0.000547995 -0.011724978 15 1 0.001394240 0.000872871 -0.000050997 16 1 0.000090368 -0.002643366 0.000285893 ------------------------------------------------------------------- Cartesian Forces: Max 0.011724978 RMS 0.003157707 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014301992 RMS 0.002116379 Search for a local minimum. Step number 19 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 18 19 Trust test= 4.53D-01 RLast= 7.83D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00049 0.00184 0.00237 0.00330 0.01854 Eigenvalues --- 0.02296 0.02749 0.03939 0.04121 0.04239 Eigenvalues --- 0.04900 0.05322 0.05353 0.08791 0.09131 Eigenvalues --- 0.12337 0.12538 0.13616 0.15233 0.15938 Eigenvalues --- 0.16005 0.16124 0.16425 0.18880 0.21429 Eigenvalues --- 0.21697 0.22093 0.26877 0.28346 0.28639 Eigenvalues --- 0.36120 0.36583 0.36969 0.37098 0.37210 Eigenvalues --- 0.37223 0.37230 0.37230 0.37235 0.37325 Eigenvalues --- 0.38108 0.605571000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.68579404D-03. Quartic linear search produced a step of -0.21936. Maximum step size ( 0.600) exceeded in Quadratic search. -- Step size scaled by 0.940 Iteration 1 RMS(Cart)= 0.07993372 RMS(Int)= 0.00338573 Iteration 2 RMS(Cart)= 0.00480250 RMS(Int)= 0.00010736 Iteration 3 RMS(Cart)= 0.00001636 RMS(Int)= 0.00010661 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010661 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05624 -0.00104 -0.00104 0.00046 -0.00058 2.05567 R2 2.04690 0.00053 0.00004 0.00054 0.00058 2.04748 R3 2.94049 -0.00100 -0.00027 -0.00216 -0.00243 2.93805 R4 2.84618 0.00112 0.00036 0.00405 0.00441 2.85058 R5 2.05033 0.00082 -0.00032 0.00173 0.00141 2.05175 R6 2.04758 -0.00024 0.00003 -0.00044 -0.00041 2.04717 R7 2.85388 0.00040 0.00183 -0.00137 0.00045 2.85433 R8 2.03405 0.00009 -0.00005 0.00031 0.00025 2.03431 R9 2.46949 0.01430 0.00411 0.01389 0.01800 2.48749 R10 2.03755 -0.00046 -0.00024 -0.00021 -0.00045 2.03710 R11 2.49352 -0.00504 -0.00149 -0.01025 -0.01174 2.48178 R12 2.03064 0.00008 0.00016 -0.00006 0.00010 2.03074 R13 2.02833 -0.00011 -0.00013 0.00038 0.00025 2.02857 R14 2.03333 -0.00074 0.00007 -0.00125 -0.00118 2.03215 R15 2.02785 0.00026 -0.00006 0.00070 0.00065 2.02850 A1 1.87820 0.00000 0.00100 -0.00256 -0.00155 1.87665 A2 1.90398 -0.00057 -0.00154 -0.00265 -0.00418 1.89980 A3 1.91525 -0.00018 0.00073 -0.00633 -0.00557 1.90968 A4 1.88881 0.00082 0.00195 0.00228 0.00421 1.89301 A5 1.92444 -0.00003 0.00129 0.00085 0.00211 1.92655 A6 1.95147 -0.00004 -0.00331 0.00809 0.00477 1.95623 A7 1.89665 -0.00035 0.00004 0.00110 0.00114 1.89779 A8 1.90682 -0.00102 -0.00235 0.00114 -0.00121 1.90561 A9 1.92417 0.00268 0.00419 -0.00059 0.00360 1.92777 A10 1.88475 0.00030 -0.00113 0.00040 -0.00072 1.88403 A11 1.92131 -0.00083 -0.00081 0.00073 -0.00008 1.92124 A12 1.92938 -0.00082 -0.00009 -0.00268 -0.00278 1.92659 A13 2.03405 -0.00305 0.00035 -0.01004 -0.00933 2.02472 A14 2.15931 0.00315 0.00051 0.00659 0.00746 2.16676 A15 2.08976 -0.00009 -0.00191 0.00293 0.00137 2.09114 A16 2.00640 0.00200 0.00250 0.00247 0.00467 2.01106 A17 2.19167 -0.00260 -0.00258 -0.00110 -0.00398 2.18769 A18 2.08467 0.00063 0.00017 -0.00022 -0.00036 2.08431 A19 2.12525 0.00017 -0.00066 0.00276 0.00193 2.12718 A20 2.12774 -0.00041 0.00000 -0.00207 -0.00224 2.12550 A21 2.02983 0.00028 0.00073 0.00010 0.00065 2.03048 A22 2.11819 0.00122 0.00126 0.00179 0.00310 2.12129 A23 2.13142 -0.00017 -0.00100 0.00073 -0.00022 2.13120 A24 2.03326 -0.00102 -0.00024 -0.00248 -0.00267 2.03060 D1 1.12785 0.00004 0.00299 -0.00108 0.00190 1.12975 D2 -3.10282 -0.00038 0.00036 0.00066 0.00100 -3.10182 D3 -0.97925 -0.00036 0.00137 -0.00231 -0.00094 -0.98020 D4 -3.11663 0.00019 0.00441 -0.00430 0.00010 -3.11652 D5 -1.06411 -0.00023 0.00178 -0.00256 -0.00080 -1.06490 D6 1.05946 -0.00021 0.00279 -0.00553 -0.00274 1.05671 D7 -0.99376 0.00068 0.00522 0.00342 0.00867 -0.98510 D8 1.05876 0.00026 0.00259 0.00516 0.00777 1.06652 D9 -3.10086 0.00028 0.00360 0.00219 0.00582 -3.09504 D10 -1.09522 -0.00007 0.00086 0.00026 0.00110 -1.09412 D11 2.01372 0.00104 0.00932 0.04167 0.05101 2.06472 D12 3.12208 0.00006 -0.00162 0.00676 0.00514 3.12721 D13 -0.05217 0.00117 0.00684 0.04818 0.05504 0.00287 D14 1.01988 -0.00094 -0.00275 -0.00208 -0.00485 1.01503 D15 -2.15437 0.00018 0.00570 0.03934 0.04505 -2.10932 D16 1.33001 -0.00064 0.05432 -0.18143 -0.12710 1.20290 D17 -1.82378 0.00044 0.08042 -0.23169 -0.15127 -1.97506 D18 -0.76225 -0.00137 0.05212 -0.18289 -0.13076 -0.89301 D19 2.36714 -0.00030 0.07822 -0.23314 -0.15493 2.21221 D20 -2.84305 -0.00070 0.05408 -0.18215 -0.12808 -2.97112 D21 0.28634 0.00038 0.08018 -0.23241 -0.15225 0.13410 D22 -0.03912 0.00029 -0.00685 0.13564 0.12879 0.08967 D23 3.07469 0.00171 0.00421 0.13711 0.14131 -3.06718 D24 3.08990 0.00138 0.01990 0.08378 0.10369 -3.08960 D25 -0.07947 0.00280 0.03096 0.08525 0.11621 0.03674 D26 0.00964 -0.00003 -0.00476 -0.10208 -0.10682 -0.09718 D27 -3.10206 -0.00177 -0.00918 -0.13491 -0.14407 3.03706 D28 3.11723 0.00115 0.00403 -0.05892 -0.05491 3.06232 D29 0.00554 -0.00059 -0.00038 -0.09175 -0.09215 -0.08662 Item Value Threshold Converged? Maximum Force 0.014302 0.000450 NO RMS Force 0.002116 0.000300 NO Maximum Displacement 0.341092 0.001800 NO RMS Displacement 0.079706 0.001200 NO Predicted change in Energy=-1.189956D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.108689 2.612654 -0.195334 2 1 0 -2.645033 3.041172 0.690516 3 1 0 -2.690078 3.116107 -1.058598 4 6 0 -2.737966 1.104954 -0.276910 5 1 0 -3.176972 0.591402 0.573010 6 1 0 -3.163704 0.681992 -1.178812 7 6 0 -1.237793 0.929199 -0.270658 8 1 0 -0.738370 1.168142 0.652572 9 6 0 -4.600542 2.827345 -0.134134 10 1 0 -5.100462 2.346262 0.690909 11 6 0 -5.304479 3.520601 -0.999364 12 1 0 -4.840237 4.074827 -1.794428 13 1 0 -6.376334 3.559046 -0.954700 14 6 0 -0.542815 0.475087 -1.292174 15 1 0 -1.005309 0.272428 -2.241618 16 1 0 0.514396 0.299791 -1.230213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087812 0.000000 3 H 1.083478 1.751298 0.000000 4 C 1.554751 2.166447 2.158255 0.000000 5 H 2.163440 2.509609 3.045216 1.085737 0.000000 6 H 2.167421 3.054364 2.482678 1.083317 1.754213 7 C 2.517926 2.713781 2.740903 1.510447 2.141564 8 H 2.902408 2.673021 3.245279 2.205973 2.507137 9 C 1.508464 2.133023 2.141936 2.540907 2.743364 10 H 2.196258 2.551869 3.076262 2.838822 2.606386 11 C 2.508451 3.187194 2.646170 3.597816 3.947006 12 H 2.773682 3.473084 2.466531 3.942405 4.528296 13 H 3.485656 4.110662 3.714226 4.440686 4.623498 14 C 3.515105 3.864605 3.411786 2.499236 3.229740 15 H 3.753418 4.353395 3.510625 2.748686 3.569313 16 H 4.421206 4.602864 4.269630 3.483523 4.118597 6 7 8 9 10 6 H 0.000000 7 C 2.143593 0.000000 8 H 3.077752 1.076508 0.000000 9 C 2.785390 3.863895 4.276475 0.000000 10 H 3.164915 4.225269 4.518549 1.077987 0.000000 11 C 3.559891 4.876917 5.395582 1.313299 2.068264 12 H 3.834199 5.019409 5.591238 2.090512 3.038512 13 H 4.318410 5.812798 6.331381 2.088577 2.409715 14 C 2.631486 1.316324 2.073790 4.831079 5.310938 15 H 2.440485 2.090474 3.041365 4.888230 5.447089 16 H 3.698262 2.094532 2.422465 5.809691 6.277371 11 12 13 14 15 11 C 0.000000 12 H 1.074623 0.000000 13 H 1.073474 1.825039 0.000000 14 C 5.659889 5.628342 6.607166 0.000000 15 H 5.529619 5.418938 6.426969 1.075368 0.000000 16 H 6.654789 6.575815 7.627635 1.073435 1.825704 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 -0.548589 -0.225667 0.540782 2 1 0 -0.427423 -0.990393 1.304881 3 1 0 -0.428145 0.737827 1.021508 4 6 0 0.577099 -0.391399 -0.518751 5 1 0 0.445490 -1.344855 -1.021171 6 1 0 0.485600 0.392434 -1.260916 7 6 0 1.934893 -0.335769 0.140604 8 1 0 2.186353 -1.168788 0.774416 9 6 0 -1.923275 -0.340076 -0.069638 10 1 0 -2.122532 -1.267094 -0.582465 11 6 0 -2.850267 0.589521 -0.033737 12 1 0 -2.721677 1.497927 0.525795 13 1 0 -3.775773 0.485990 -0.567655 14 6 0 2.809459 0.629532 -0.049229 15 1 0 2.570778 1.497056 -0.638169 16 1 0 3.791410 0.603044 0.383592 --------------------------------------------------------------------- Rotational constants (GHZ): 12.5252345 1.4161100 1.3732122 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 213.2125856330 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) = -231.691214367 A.U. after 13 cycles Convg = 0.2625D-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 0.000216370 0.003962889 0.001482317 2 1 0.000628220 -0.001095789 -0.000109113 3 1 -0.000359556 0.000756715 0.000008812 4 6 0.000482199 0.008118928 -0.000631384 5 1 0.000934913 -0.001026786 0.000190274 6 1 0.000032965 0.000063752 -0.000001871 7 6 -0.001458202 -0.007712007 0.000914261 8 1 -0.000511062 -0.000574992 0.000506485 9 6 0.000956404 -0.004154522 0.003414174 10 1 -0.000206278 -0.002476990 -0.001945684 11 6 -0.001433813 0.001557027 -0.003394181 12 1 -0.000273346 -0.002933661 -0.002288402 13 1 0.000255309 0.003593309 0.002469604 14 6 0.000408049 0.002467558 -0.001255912 15 1 -0.000121000 -0.003470543 0.001346219 16 1 0.000448827 0.002925111 -0.000705600 ------------------------------------------------------------------- Cartesian Forces: Max 0.008118928 RMS 0.002379648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004065106 RMS 0.001523361 Search for a local minimum. Step number 20 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 20 19 Trust test=-3.63D-01 RLast= 4.83D-01 DXMaxT set to 3.00D-01 Eigenvalues --- 0.00054 0.00220 0.00246 0.00946 0.01859 Eigenvalues --- 0.02489 0.03298 0.03895 0.04070 0.04301 Eigenvalues --- 0.04900 0.05296 0.05349 0.08838 0.09186 Eigenvalues --- 0.12310 0.12542 0.13605 0.15084 0.15764 Eigenvalues --- 0.15965 0.16015 0.16392 0.18610 0.19723 Eigenvalues --- 0.21684 0.21975 0.26883 0.28292 0.28607 Eigenvalues --- 0.32147 0.36376 0.36969 0.37079 0.37183 Eigenvalues --- 0.37222 0.37227 0.37230 0.37233 0.37240 Eigenvalues --- 0.37335 0.561321000.000001000.000001000.00000 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=-2.47000369D-03. Quartic linear search produced a step of -0.59595. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.623 Iteration 1 RMS(Cart)= 0.04825803 RMS(Int)= 0.00253926 Iteration 2 RMS(Cart)= 0.00299983 RMS(Int)= 0.00052294 Iteration 3 RMS(Cart)= 0.00000899 RMS(Int)= 0.00052288 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00052288 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05567 -0.00025 0.00034 -0.00337 -0.00302 2.05264 R2 2.04748 0.00021 -0.00035 0.00116 0.00082 2.04829 R3 2.93805 -0.00073 0.00145 -0.00436 -0.00291 2.93515 R4 2.85058 -0.00001 -0.00263 0.00726 0.00464 2.85522 R5 2.05175 0.00026 -0.00084 0.00155 0.00071 2.05245 R6 2.04717 -0.00004 0.00024 -0.00062 -0.00038 2.04679 R7 2.85433 -0.00048 -0.00027 0.00472 0.00445 2.85879 R8 2.03431 0.00007 -0.00015 0.00055 0.00039 2.03470 R9 2.48749 0.00020 -0.01073 0.03435 0.02363 2.51112 R10 2.03710 -0.00029 0.00027 -0.00105 -0.00078 2.03632 R11 2.48178 0.00407 0.00700 -0.01952 -0.01252 2.46926 R12 2.03074 0.00006 -0.00006 0.00082 0.00076 2.03150 R13 2.02857 -0.00002 -0.00015 0.00009 -0.00005 2.02852 R14 2.03215 -0.00048 0.00070 -0.00152 -0.00082 2.03133 R15 2.02850 -0.00008 -0.00039 0.00081 0.00043 2.02892 A1 1.87665 -0.00033 0.00092 0.00102 0.00197 1.87862 A2 1.89980 -0.00014 0.00249 -0.01061 -0.00816 1.89165 A3 1.90968 0.00169 0.00332 -0.00415 -0.00090 1.90878 A4 1.89301 0.00142 -0.00251 0.01157 0.00910 1.90211 A5 1.92655 0.00023 -0.00126 0.00567 0.00444 1.93099 A6 1.95623 -0.00280 -0.00284 -0.00345 -0.00632 1.94992 A7 1.89779 -0.00025 -0.00068 0.00222 0.00153 1.89932 A8 1.90561 -0.00113 0.00072 -0.00802 -0.00730 1.89831 A9 1.92777 0.00402 -0.00215 0.01992 0.01776 1.94554 A10 1.88403 0.00050 0.00043 -0.00367 -0.00326 1.88077 A11 1.92124 -0.00220 0.00004 -0.00597 -0.00599 1.91525 A12 1.92659 -0.00101 0.00166 -0.00496 -0.00329 1.92330 A13 2.02472 -0.00138 0.00556 -0.01160 -0.00847 2.01625 A14 2.16676 0.00192 -0.00444 0.01684 0.00996 2.17672 A15 2.09114 -0.00049 -0.00082 -0.00155 -0.00483 2.08631 A16 2.01106 0.00067 -0.00278 0.01261 0.00997 2.02104 A17 2.18769 -0.00145 0.00237 -0.01169 -0.00917 2.17852 A18 2.08431 0.00078 0.00021 -0.00104 -0.00068 2.08362 A19 2.12718 0.00000 -0.00115 0.00024 -0.00084 2.12634 A20 2.12550 0.00017 0.00134 -0.00220 -0.00079 2.12471 A21 2.03048 -0.00017 -0.00039 0.00173 0.00141 2.03190 A22 2.12129 0.00069 -0.00185 0.00775 0.00549 2.12678 A23 2.13120 -0.00056 0.00013 -0.00219 -0.00248 2.12873 A24 2.03060 -0.00012 0.00159 -0.00478 -0.00360 2.02699 D1 1.12975 -0.00009 -0.00113 0.00519 0.00410 1.13385 D2 -3.10182 -0.00027 -0.00060 -0.00247 -0.00304 -3.10485 D3 -0.98020 0.00030 0.00056 -0.00117 -0.00061 -0.98081 D4 -3.11652 0.00023 -0.00006 0.00699 0.00694 -3.10958 D5 -1.06490 0.00005 0.00047 -0.00068 -0.00019 -1.06510 D6 1.05671 0.00061 0.00163 0.00062 0.00224 1.05895 D7 -0.98510 -0.00032 -0.00516 0.01986 0.01468 -0.97041 D8 1.06652 -0.00050 -0.00463 0.01219 0.00754 1.07407 D9 -3.09504 0.00007 -0.00347 0.01349 0.00997 -3.08507 D10 -1.09412 0.00096 -0.00066 0.03298 0.03236 -1.06176 D11 2.06472 0.00079 -0.03040 0.04185 0.01141 2.07614 D12 3.12721 0.00019 -0.00306 0.03087 0.02784 -3.12813 D13 0.00287 0.00002 -0.03280 0.03973 0.00689 0.00976 D14 1.01503 0.00011 0.00289 0.01451 0.01744 1.03247 D15 -2.10932 -0.00006 -0.02685 0.02338 -0.00350 -2.11282 D16 1.20290 -0.00090 0.07575 -0.12204 -0.04621 1.15670 D17 -1.97506 0.00062 0.09015 -0.00411 0.08593 -1.88913 D18 -0.89301 -0.00175 0.07793 -0.13368 -0.05563 -0.94865 D19 2.21221 -0.00022 0.09233 -0.01575 0.07651 2.28872 D20 -2.97112 -0.00035 0.07633 -0.12229 -0.04587 -3.01700 D21 0.13410 0.00117 0.09073 -0.00436 0.08627 0.22037 D22 0.08967 -0.00396 -0.07675 -0.09958 -0.17636 -0.08670 D23 -3.06718 -0.00339 -0.08422 -0.03546 -0.11973 3.09628 D24 -3.08960 -0.00240 -0.06179 0.02240 -0.03934 -3.12894 D25 0.03674 -0.00182 -0.06925 0.08651 0.01729 0.05403 D26 -0.09718 0.00330 0.06366 0.06733 0.13094 0.03375 D27 3.03706 0.00385 0.08586 0.02825 0.11406 -3.13207 D28 3.06232 0.00313 0.03272 0.07642 0.10920 -3.11166 D29 -0.08662 0.00367 0.05492 0.03735 0.09232 0.00570 Item Value Threshold Converged? Maximum Force 0.004065 0.000450 NO RMS Force 0.001523 0.000300 NO Maximum Displacement 0.189928 0.001800 NO RMS Displacement 0.048305 0.001200 NO Predicted change in Energy=-1.541513D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.109359 2.607871 -0.194427 2 1 0 -2.648031 3.022917 0.697072 3 1 0 -2.684661 3.117521 -1.051603 4 6 0 -2.750040 1.098924 -0.274688 5 1 0 -3.204068 0.585290 0.567735 6 1 0 -3.176036 0.687062 -1.181351 7 6 0 -1.252603 0.884582 -0.256944 8 1 0 -0.756262 1.153720 0.659860 9 6 0 -4.603398 2.824412 -0.132529 10 1 0 -5.110142 2.362531 0.698762 11 6 0 -5.293017 3.519620 -0.997693 12 1 0 -4.832213 3.974322 -1.855938 13 1 0 -6.354255 3.648751 -0.900825 14 6 0 -0.530747 0.499569 -1.304068 15 1 0 -0.986626 0.233747 -2.240549 16 1 0 0.537070 0.400169 -1.252751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086212 0.000000 3 H 1.083910 1.751615 0.000000 4 C 1.553213 2.157885 2.163932 0.000000 5 H 2.163492 2.503584 3.050284 1.086112 0.000000 6 H 2.160549 3.043597 2.483025 1.083117 1.752269 7 C 2.534003 2.725773 2.769167 1.512804 2.139600 8 H 2.895069 2.659712 3.241040 2.202620 2.514628 9 C 1.510918 2.133331 2.147594 2.536228 2.731696 10 H 2.204792 2.549137 3.084921 2.848576 2.609381 11 C 2.498977 3.180392 2.639718 3.584583 3.927412 12 H 2.756091 3.491946 2.448069 3.886349 4.473319 13 H 3.480198 4.084243 3.710911 4.459151 4.633049 14 C 3.510766 3.854184 3.399523 2.518752 3.264604 15 H 3.785377 4.378282 3.551488 2.778988 3.595427 16 H 4.392088 4.563494 4.219480 3.499994 4.164679 6 7 8 9 10 6 H 0.000000 7 C 2.143161 0.000000 8 H 3.076221 1.076717 0.000000 9 C 2.775906 3.873789 4.268436 0.000000 10 H 3.175340 4.240084 4.518739 1.077575 0.000000 11 C 3.541006 4.880274 5.378393 1.306674 2.061615 12 H 3.742201 4.991681 5.558634 2.084415 3.033414 13 H 4.353318 5.837985 6.324432 2.082142 2.400178 14 C 2.654763 1.328826 2.082255 4.833620 5.334117 15 H 2.474048 2.104524 3.051523 4.923041 5.493146 16 H 3.724857 2.104570 2.428709 5.792776 6.288900 11 12 13 14 15 11 C 0.000000 12 H 1.075025 0.000000 13 H 1.073445 1.826157 0.000000 14 C 5.647458 5.557074 6.632737 0.000000 15 H 5.557576 5.378510 6.501427 1.074934 0.000000 16 H 6.617094 6.478241 7.626762 1.073660 1.823483 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 -0.548389 -0.208022 0.546722 2 1 0 -0.423780 -0.957763 1.322749 3 1 0 -0.424184 0.765230 1.007390 4 6 0 0.567722 -0.410976 -0.514210 5 1 0 0.421627 -1.372891 -0.996925 6 1 0 0.471879 0.356918 -1.272033 7 6 0 1.943628 -0.357581 0.112376 8 1 0 2.174851 -1.159194 0.793017 9 6 0 -1.926310 -0.338424 -0.059251 10 1 0 -2.144076 -1.282919 -0.530075 11 6 0 -2.840206 0.595336 -0.042411 12 1 0 -2.656046 1.561150 0.392292 13 1 0 -3.808178 0.446035 -0.481756 14 6 0 2.807070 0.640697 -0.041536 15 1 0 2.609075 1.465285 -0.702093 16 1 0 3.757750 0.651978 0.457288 --------------------------------------------------------------------- Rotational constants (GHZ): 12.3697137 1.4191930 1.3728588 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 213.0569867295 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) = -231.691884886 A.U. after 11 cycles Convg = 0.9231D-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 0.000614969 -0.001971919 0.001044940 2 1 0.000074554 0.000809906 0.000468961 3 1 -0.000734065 0.000072347 0.000156685 4 6 0.001009320 -0.002354302 -0.001216238 5 1 -0.000222192 -0.000145977 0.000179685 6 1 -0.000109572 -0.000609314 -0.000279217 7 6 0.007743781 0.003285017 -0.014516203 8 1 0.000081558 -0.001956586 0.000630551 9 6 0.007475656 -0.005685526 0.008883176 10 1 0.001312158 0.000284705 0.000634040 11 6 -0.006817688 0.004620868 -0.010346129 12 1 -0.000269608 0.001470896 0.000943749 13 1 -0.000095135 0.000187236 -0.000582318 14 6 -0.009356456 -0.000080694 0.013199180 15 1 -0.000422830 0.001215075 0.000216267 16 1 -0.000284451 0.000858268 0.000582869 ------------------------------------------------------------------- Cartesian Forces: Max 0.014516203 RMS 0.004362394 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017075019 RMS 0.002768054 Search for a local minimum. Step number 21 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 20 19 21 Trust test= 1.55D-01 RLast= 3.96D-01 DXMaxT set to 1.50D-01 Maximum step size ( 0.150) exceeded in linear search. -- Step size scaled by 0.858 Quartic linear search produced a step of -0.37910. Iteration 1 RMS(Cart)= 0.02296790 RMS(Int)= 0.00031047 Iteration 2 RMS(Cart)= 0.00040658 RMS(Int)= 0.00009169 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00009169 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05264 0.00073 0.00136 0.00000 0.00136 2.05401 R2 2.04829 -0.00038 -0.00053 0.00000 -0.00053 2.04776 R3 2.93515 -0.00050 0.00202 0.00000 0.00202 2.93717 R4 2.85522 -0.00148 -0.00343 0.00000 -0.00343 2.85179 R5 2.05245 0.00030 -0.00080 0.00000 -0.00080 2.05165 R6 2.04679 0.00051 0.00030 0.00000 0.00030 2.04709 R7 2.85879 -0.00268 -0.00186 0.00000 -0.00186 2.85692 R8 2.03470 0.00009 -0.00025 0.00000 -0.00025 2.03445 R9 2.51112 -0.01708 -0.01578 0.00000 -0.01578 2.49534 R10 2.03632 -0.00025 0.00047 0.00000 0.00047 2.03679 R11 2.46926 0.01374 0.00920 0.00000 0.00920 2.47845 R12 2.03150 -0.00025 -0.00033 0.00000 -0.00033 2.03118 R13 2.02852 0.00006 -0.00007 0.00000 -0.00007 2.02844 R14 2.03133 -0.00031 0.00076 0.00000 0.00076 2.03209 R15 2.02892 -0.00033 -0.00041 0.00000 -0.00041 2.02852 A1 1.87862 -0.00012 -0.00016 0.00000 -0.00017 1.87844 A2 1.89165 0.00083 0.00468 0.00000 0.00469 1.89633 A3 1.90878 -0.00002 0.00245 0.00000 0.00247 1.91125 A4 1.90211 0.00025 -0.00504 0.00000 -0.00504 1.89707 A5 1.93099 -0.00032 -0.00248 0.00000 -0.00247 1.92852 A6 1.94992 -0.00057 0.00059 0.00000 0.00061 1.95052 A7 1.89932 0.00026 -0.00101 0.00000 -0.00101 1.89832 A8 1.89831 0.00104 0.00323 0.00000 0.00322 1.90153 A9 1.94554 -0.00187 -0.00810 0.00000 -0.00809 1.93744 A10 1.88077 -0.00037 0.00151 0.00000 0.00152 1.88229 A11 1.91525 0.00063 0.00230 0.00000 0.00232 1.91757 A12 1.92330 0.00035 0.00230 0.00000 0.00230 1.92560 A13 2.01625 0.00079 0.00675 0.00000 0.00714 2.02338 A14 2.17672 -0.00086 -0.00660 0.00000 -0.00621 2.17050 A15 2.08631 0.00020 0.00131 0.00000 0.00170 2.08801 A16 2.02104 -0.00136 -0.00555 0.00000 -0.00552 2.01551 A17 2.17852 0.00019 0.00499 0.00000 0.00501 2.18353 A18 2.08362 0.00117 0.00039 0.00000 0.00042 2.08405 A19 2.12634 0.00030 -0.00042 0.00000 -0.00032 2.12602 A20 2.12471 0.00046 0.00115 0.00000 0.00124 2.12595 A21 2.03190 -0.00073 -0.00078 0.00000 -0.00069 2.03121 A22 2.12678 -0.00038 -0.00326 0.00000 -0.00311 2.12367 A23 2.12873 -0.00061 0.00102 0.00000 0.00117 2.12990 A24 2.02699 0.00103 0.00238 0.00000 0.00253 2.02952 D1 1.13385 -0.00027 -0.00228 0.00000 -0.00229 1.13156 D2 -3.10485 0.00002 0.00077 0.00000 0.00076 -3.10409 D3 -0.98081 -0.00004 0.00059 0.00000 0.00059 -0.98022 D4 -3.10958 0.00018 -0.00267 0.00000 -0.00267 -3.11225 D5 -1.06510 0.00047 0.00037 0.00000 0.00038 -1.06472 D6 1.05895 0.00041 0.00019 0.00000 0.00021 1.05916 D7 -0.97041 -0.00043 -0.00885 0.00000 -0.00886 -0.97927 D8 1.07407 -0.00014 -0.00580 0.00000 -0.00581 1.06826 D9 -3.08507 -0.00020 -0.00599 0.00000 -0.00598 -3.09105 D10 -1.06176 -0.00032 -0.01269 0.00000 -0.01267 -1.07443 D11 2.07614 -0.00004 -0.02366 0.00000 -0.02367 2.05247 D12 -3.12813 0.00004 -0.01250 0.00000 -0.01249 -3.14063 D13 0.00976 0.00032 -0.02348 0.00000 -0.02349 -0.01373 D14 1.03247 0.00033 -0.00477 0.00000 -0.00476 1.02771 D15 -2.11282 0.00061 -0.01575 0.00000 -0.01576 -2.12858 D16 1.15670 0.00048 0.06570 0.00000 0.06566 1.22236 D17 -1.88913 -0.00125 0.02477 0.00000 0.02481 -1.86431 D18 -0.94865 0.00094 0.07066 0.00000 0.07062 -0.87803 D19 2.28872 -0.00079 0.02973 0.00000 0.02976 2.31848 D20 -3.01700 0.00079 0.06594 0.00000 0.06591 -2.95109 D21 0.22037 -0.00093 0.02501 0.00000 0.02505 0.24542 D22 -0.08670 0.00181 0.01803 0.00000 0.01808 -0.06861 D23 3.09628 0.00039 -0.00818 0.00000 -0.00813 3.08814 D24 -3.12894 -0.00001 -0.02439 0.00000 -0.02444 3.12980 D25 0.05403 -0.00143 -0.05061 0.00000 -0.05066 0.00337 D26 0.03375 -0.00159 -0.00914 0.00000 -0.00916 0.02460 D27 -3.13207 -0.00029 0.01138 0.00000 0.01136 -3.12071 D28 -3.11166 -0.00131 -0.02058 0.00000 -0.02057 -3.13223 D29 0.00570 0.00000 -0.00006 0.00000 -0.00005 0.00565 Item Value Threshold Converged? Maximum Force 0.017075 0.000450 NO RMS Force 0.002768 0.000300 NO Maximum Displacement 0.088681 0.001800 NO RMS Displacement 0.023025 0.001200 NO Predicted change in Energy=-3.717255D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.106728 2.599061 -0.201303 2 1 0 -2.641173 3.030181 0.681205 3 1 0 -2.684256 3.091808 -1.069042 4 6 0 -2.749605 1.087642 -0.263574 5 1 0 -3.197527 0.587489 0.589612 6 1 0 -3.179661 0.661279 -1.161767 7 6 0 -1.251660 0.883708 -0.250545 8 1 0 -0.754218 1.106792 0.677800 9 6 0 -4.598505 2.819401 -0.142612 10 1 0 -5.102170 2.362444 0.693576 11 6 0 -5.291901 3.521108 -1.006875 12 1 0 -4.830684 3.986269 -1.859056 13 1 0 -6.351340 3.659202 -0.903335 14 6 0 -0.540188 0.517582 -1.300981 15 1 0 -1.003758 0.276864 -2.240930 16 1 0 0.528987 0.430177 -1.262109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086934 0.000000 3 H 1.083630 1.751861 0.000000 4 C 1.554285 2.162828 2.160956 0.000000 5 H 2.163380 2.506924 3.047326 1.085686 0.000000 6 H 2.163979 3.049297 2.482236 1.083275 1.753024 7 C 2.527081 2.721443 2.756442 1.511819 2.140096 8 H 2.921299 2.694446 3.273651 2.206381 2.499442 9 C 1.509104 2.134069 2.144021 2.536150 2.735019 10 H 2.199679 2.550006 3.079790 2.841799 2.605559 11 C 2.504815 3.180720 2.643477 3.596877 3.942245 12 H 2.764872 3.487261 2.455878 3.908771 4.496097 13 H 3.484861 4.083108 3.714418 4.471545 4.648747 14 C 3.482668 3.828362 3.358194 2.506533 3.262006 15 H 3.738336 4.335984 3.481566 2.759579 3.594590 16 H 4.364378 4.537225 4.176899 3.489770 4.164196 6 7 8 9 10 6 H 0.000000 7 C 2.144059 0.000000 8 H 3.076567 1.076587 0.000000 9 C 2.776560 3.867807 4.287733 0.000000 10 H 3.167381 4.231366 4.525660 1.077822 0.000000 11 C 3.558675 4.883795 5.409031 1.311541 2.066406 12 H 3.777253 5.002260 5.598625 2.088460 3.037506 13 H 4.371942 5.842622 6.351579 2.087197 2.406685 14 C 2.647046 1.320476 2.075705 4.807300 5.309751 15 H 2.459049 2.095554 3.044673 4.877462 5.455085 16 H 3.717196 2.097536 2.422328 5.766528 6.266442 11 12 13 14 15 11 C 0.000000 12 H 1.074852 0.000000 13 H 1.073407 1.825587 0.000000 14 C 5.629071 5.545412 6.617960 0.000000 15 H 5.516899 5.343302 6.467302 1.075336 0.000000 16 H 6.595585 6.459738 7.608825 1.073445 1.825076 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 -0.540011 -0.189915 0.546548 2 1 0 -0.416059 -0.903956 1.356615 3 1 0 -0.411253 0.802776 0.961567 4 6 0 0.574042 -0.437042 -0.508731 5 1 0 0.428415 -1.419711 -0.946758 6 1 0 0.478131 0.296651 -1.299920 7 6 0 1.945689 -0.353560 0.121518 8 1 0 2.206120 -1.156006 0.790320 9 6 0 -1.918294 -0.338638 -0.049784 10 1 0 -2.133354 -1.300362 -0.486288 11 6 0 -2.842461 0.591969 -0.054682 12 1 0 -2.666908 1.567022 0.362165 13 1 0 -3.814061 0.422221 -0.478218 14 6 0 2.786314 0.649688 -0.053121 15 1 0 2.564385 1.462615 -0.721136 16 1 0 3.732909 0.693738 0.451162 --------------------------------------------------------------------- Rotational constants (GHZ): 12.2900884 1.4267035 1.3780800 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 213.2550517635 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) = -231.692262026 A.U. after 11 cycles Convg = 0.2824D-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 0.000578847 -0.001868889 -0.000847174 2 1 -0.000251361 0.000068332 0.000161978 3 1 -0.000363484 0.000475481 0.000136741 4 6 0.001066912 -0.000220026 0.000535540 5 1 -0.000283807 -0.000500401 0.000188392 6 1 0.000027725 -0.000134108 -0.000221151 7 6 0.002196972 0.000962006 -0.005865856 8 1 -0.000303430 0.000286330 0.000169513 9 6 0.002952498 -0.001965354 0.006161569 10 1 0.000632173 0.000078876 -0.000006573 11 6 -0.002648460 0.002326085 -0.005219707 12 1 -0.000171649 0.000699822 0.000450226 13 1 -0.000095645 -0.000395551 -0.000531934 14 6 -0.003418489 -0.000462134 0.004223225 15 1 0.000259615 0.001103277 0.000150759 16 1 -0.000178418 -0.000453747 0.000514451 ------------------------------------------------------------------- Cartesian Forces: Max 0.006161569 RMS 0.001885382 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006442288 RMS 0.001143240 Search for a local minimum. Step number 22 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 20 19 21 22 Eigenvalues --- 0.00057 0.00225 0.00246 0.01622 0.02108 Eigenvalues --- 0.02662 0.03580 0.03920 0.04089 0.04271 Eigenvalues --- 0.04895 0.05294 0.05350 0.08943 0.09148 Eigenvalues --- 0.12317 0.12648 0.13587 0.15232 0.15850 Eigenvalues --- 0.15965 0.16057 0.16392 0.18879 0.20040 Eigenvalues --- 0.21672 0.22150 0.26875 0.28276 0.28615 Eigenvalues --- 0.36355 0.36963 0.37068 0.37162 0.37207 Eigenvalues --- 0.37222 0.37228 0.37230 0.37236 0.37326 Eigenvalues --- 0.50826 0.587321000.000001000.000001000.00000 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=-5.88814416D-04. Quartic linear search produced a step of 0.16602. Maximum step size ( 0.150) exceeded in Quadratic search. -- Step size scaled by 0.441 Iteration 1 RMS(Cart)= 0.02238146 RMS(Int)= 0.00019012 Iteration 2 RMS(Cart)= 0.00029094 RMS(Int)= 0.00001351 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00001351 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05401 0.00005 0.00023 0.00003 0.00026 2.05427 R2 2.04776 -0.00003 -0.00009 0.00016 0.00008 2.04784 R3 2.93717 -0.00070 0.00034 -0.00129 -0.00095 2.93622 R4 2.85179 -0.00052 -0.00057 -0.00033 -0.00090 2.85089 R5 2.05165 0.00050 -0.00013 0.00073 0.00060 2.05225 R6 2.04709 0.00023 0.00005 0.00010 0.00015 2.04724 R7 2.85692 -0.00163 -0.00031 -0.00195 -0.00226 2.85466 R8 2.03445 0.00007 -0.00004 0.00004 0.00000 2.03445 R9 2.49534 -0.00574 -0.00262 -0.00422 -0.00684 2.48850 R10 2.03679 -0.00033 0.00008 -0.00039 -0.00031 2.03647 R11 2.47845 0.00644 0.00153 0.00591 0.00744 2.48589 R12 2.03118 -0.00013 -0.00005 -0.00018 -0.00024 2.03094 R13 2.02844 -0.00001 -0.00001 0.00009 0.00007 2.02852 R14 2.03209 -0.00049 0.00013 -0.00073 -0.00061 2.03148 R15 2.02852 -0.00012 -0.00007 0.00001 -0.00006 2.02846 A1 1.87844 -0.00007 -0.00003 0.00030 0.00027 1.87871 A2 1.89633 0.00030 0.00078 -0.00024 0.00053 1.89686 A3 1.91125 -0.00009 0.00041 -0.00041 0.00000 1.91125 A4 1.89707 0.00046 -0.00084 0.00219 0.00135 1.89842 A5 1.92852 -0.00021 -0.00041 -0.00026 -0.00067 1.92785 A6 1.95052 -0.00038 0.00010 -0.00149 -0.00139 1.94913 A7 1.89832 0.00004 -0.00017 0.00048 0.00031 1.89862 A8 1.90153 0.00027 0.00053 0.00012 0.00066 1.90218 A9 1.93744 -0.00017 -0.00134 0.00166 0.00031 1.93775 A10 1.88229 -0.00011 0.00025 -0.00058 -0.00033 1.88195 A11 1.91757 0.00006 0.00039 -0.00140 -0.00102 1.91656 A12 1.92560 -0.00008 0.00038 -0.00031 0.00007 1.92567 A13 2.02338 -0.00068 0.00118 -0.00241 -0.00127 2.02211 A14 2.17050 0.00061 -0.00103 0.00224 0.00116 2.17166 A15 2.08801 0.00010 0.00028 0.00028 0.00051 2.08852 A16 2.01551 -0.00008 -0.00092 0.00069 -0.00026 2.01525 A17 2.18353 -0.00088 0.00083 -0.00224 -0.00144 2.18209 A18 2.08405 0.00097 0.00007 0.00176 0.00179 2.08584 A19 2.12602 0.00022 -0.00005 0.00037 0.00031 2.12633 A20 2.12595 0.00012 0.00021 0.00004 0.00024 2.12619 A21 2.03121 -0.00034 -0.00011 -0.00042 -0.00054 2.03066 A22 2.12367 0.00021 -0.00052 0.00075 0.00022 2.12389 A23 2.12990 -0.00048 0.00019 -0.00117 -0.00099 2.12891 A24 2.02952 0.00028 0.00042 0.00041 0.00081 2.03033 D1 1.13156 -0.00016 -0.00038 0.00236 0.00198 1.13354 D2 -3.10409 -0.00013 0.00013 0.00200 0.00213 -3.10197 D3 -0.98022 -0.00016 0.00010 0.00276 0.00285 -0.97736 D4 -3.11225 0.00017 -0.00044 0.00378 0.00334 -3.10891 D5 -1.06472 0.00021 0.00006 0.00342 0.00348 -1.06124 D6 1.05916 0.00017 0.00003 0.00418 0.00421 1.06337 D7 -0.97927 -0.00002 -0.00147 0.00398 0.00251 -0.97676 D8 1.06826 0.00002 -0.00096 0.00362 0.00265 1.07092 D9 -3.09105 -0.00001 -0.00099 0.00437 0.00338 -3.08767 D10 -1.07443 -0.00023 -0.00210 0.01307 0.01097 -1.06346 D11 2.05247 0.00037 -0.00393 0.02952 0.02558 2.07805 D12 -3.14063 0.00004 -0.00207 0.01312 0.01104 -3.12958 D13 -0.01373 0.00064 -0.00390 0.02956 0.02566 0.01193 D14 1.02771 -0.00015 -0.00079 0.01152 0.01074 1.03845 D15 -2.12858 0.00045 -0.00262 0.02797 0.02535 -2.10323 D16 1.22236 0.00007 0.01090 -0.05373 -0.04283 1.17953 D17 -1.86431 -0.00064 0.00412 -0.05612 -0.05200 -1.91632 D18 -0.87803 0.00008 0.01172 -0.05447 -0.04275 -0.92078 D19 2.31848 -0.00062 0.00494 -0.05686 -0.05192 2.26656 D20 -2.95109 0.00024 0.01094 -0.05269 -0.04175 -2.99284 D21 0.24542 -0.00047 0.00416 -0.05508 -0.05092 0.19450 D22 -0.06861 0.00124 0.00300 0.01382 0.01682 -0.05179 D23 3.08814 0.00086 -0.00135 0.01489 0.01354 3.10168 D24 3.12980 0.00054 -0.00406 0.01143 0.00737 3.13718 D25 0.00337 0.00016 -0.00841 0.01250 0.00409 0.00746 D26 0.02460 -0.00099 -0.00152 -0.01616 -0.01768 0.00692 D27 -3.12071 -0.00085 0.00189 -0.01689 -0.01501 -3.13572 D28 -3.13223 -0.00038 -0.00341 0.00088 -0.00254 -3.13476 D29 0.00565 -0.00023 -0.00001 0.00014 0.00013 0.00579 Item Value Threshold Converged? Maximum Force 0.006442 0.000450 NO RMS Force 0.001143 0.000300 NO Maximum Displacement 0.074065 0.001800 NO RMS Displacement 0.022376 0.001200 NO Predicted change in Energy=-2.160539D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.106152 2.607921 -0.191948 2 1 0 -2.643581 3.025838 0.698611 3 1 0 -2.684297 3.116713 -1.050732 4 6 0 -2.746231 1.098867 -0.278264 5 1 0 -3.196875 0.583135 0.564552 6 1 0 -3.171378 0.686429 -1.185346 7 6 0 -1.249270 0.896884 -0.261140 8 1 0 -0.752621 1.144193 0.661471 9 6 0 -4.598271 2.822402 -0.132477 10 1 0 -5.100190 2.358739 0.700851 11 6 0 -5.296678 3.516114 -1.005100 12 1 0 -4.835440 3.988746 -1.852989 13 1 0 -6.358644 3.640273 -0.909701 14 6 0 -0.540149 0.496618 -1.296056 15 1 0 -1.002584 0.237671 -2.231341 16 1 0 0.527972 0.400465 -1.250329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087070 0.000000 3 H 1.083670 1.752175 0.000000 4 C 1.553781 2.162878 2.161537 0.000000 5 H 2.163395 2.508168 3.048097 1.086001 0.000000 6 H 2.164075 3.049705 2.482267 1.083352 1.753129 7 C 2.525954 2.719866 2.758695 1.510623 2.138545 8 H 2.899988 2.667902 3.248669 2.204459 2.509693 9 C 1.508628 2.133754 2.143154 2.534142 2.732045 10 H 2.198947 2.545574 3.078815 2.843777 2.606521 11 C 2.506878 3.190913 2.643131 3.588336 3.933871 12 H 2.766979 3.498871 2.455906 3.898198 4.486377 13 H 3.487066 4.094617 3.714139 4.461724 4.638566 14 C 3.501574 3.847088 3.394474 2.503078 3.244617 15 H 3.768581 4.364788 3.537073 2.756170 3.570893 16 H 4.381768 4.555185 4.211474 3.486127 4.147487 6 7 8 9 10 6 H 0.000000 7 C 2.143117 0.000000 8 H 3.077446 1.076584 0.000000 9 C 2.776136 3.865227 4.270335 0.000000 10 H 3.174062 4.229897 4.514203 1.077655 0.000000 11 C 3.543516 4.878048 5.389984 1.315477 2.070844 12 H 3.757678 4.995419 5.575249 2.092073 3.041235 13 H 4.354289 5.835453 6.334547 2.090910 2.412450 14 C 2.640389 1.316859 2.072779 4.819911 5.314989 15 H 2.449318 2.092154 3.041814 4.900513 5.466906 16 H 3.710956 2.093685 2.418270 5.778732 6.270419 11 12 13 14 15 11 C 0.000000 12 H 1.074726 0.000000 13 H 1.073446 1.825205 0.000000 14 C 5.641505 5.563691 6.624705 0.000000 15 H 5.539955 5.376291 6.481652 1.075015 0.000000 16 H 6.610141 6.481138 7.618259 1.073415 1.825237 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 -0.545192 -0.218527 0.546248 2 1 0 -0.419244 -0.975906 1.315817 3 1 0 -0.424497 0.750453 1.016194 4 6 0 0.571648 -0.400394 -0.518566 5 1 0 0.431125 -1.357155 -1.012794 6 1 0 0.475029 0.376891 -1.266995 7 6 0 1.940733 -0.349073 0.117793 8 1 0 2.185516 -1.168397 0.771875 9 6 0 -1.920311 -0.342029 -0.061826 10 1 0 -2.131559 -1.283098 -0.542559 11 6 0 -2.842253 0.596083 -0.040577 12 1 0 -2.669451 1.550223 0.422879 13 1 0 -3.808021 0.450740 -0.486060 14 6 0 2.799105 0.636856 -0.041132 15 1 0 2.589963 1.468778 -0.689070 16 1 0 3.748756 0.649973 0.459079 --------------------------------------------------------------------- Rotational constants (GHZ): 12.3938460 1.4224549 1.3767885 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 213.2548399496 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) = -231.692464899 A.U. after 11 cycles Convg = 0.2876D-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 0.000471468 -0.001033707 -0.000495200 2 1 -0.000134273 -0.000035228 0.000070646 3 1 -0.000276697 0.000364563 0.000152286 4 6 0.000707655 0.000249411 0.000641059 5 1 -0.000235841 -0.000361528 0.000157801 6 1 0.000018877 -0.000126605 -0.000134594 7 6 0.000016356 0.001391348 -0.002159910 8 1 -0.000324750 0.000066247 0.000347027 9 6 0.000029242 -0.000004563 0.001702459 10 1 0.000356681 0.000263598 -0.000037780 11 6 -0.000110665 -0.000087755 -0.001270994 12 1 -0.000027257 0.000327186 0.000292220 13 1 0.000016073 -0.000247680 -0.000216931 14 6 -0.000710359 -0.001156448 0.000761639 15 1 0.000284867 0.000621462 -0.000014031 16 1 -0.000081378 -0.000230302 0.000204303 ------------------------------------------------------------------- Cartesian Forces: Max 0.002159910 RMS 0.000610155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000910218 RMS 0.000342460 Search for a local minimum. Step number 23 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 20 19 21 22 23 Trust test= 9.39D-01 RLast= 1.30D-01 DXMaxT set to 2.12D-01 Eigenvalues --- 0.00066 0.00198 0.00241 0.01619 0.02002 Eigenvalues --- 0.02622 0.03560 0.03899 0.04108 0.04302 Eigenvalues --- 0.04890 0.05299 0.05343 0.08948 0.09110 Eigenvalues --- 0.12293 0.12647 0.13501 0.15166 0.15824 Eigenvalues --- 0.15962 0.16054 0.16390 0.18872 0.19950 Eigenvalues --- 0.21594 0.22173 0.26770 0.28248 0.28598 Eigenvalues --- 0.36350 0.36964 0.37078 0.37156 0.37216 Eigenvalues --- 0.37222 0.37228 0.37230 0.37234 0.37321 Eigenvalues --- 0.56059 0.728961000.000001000.000001000.00000 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=-2.15806931D-04. Quartic linear search produced a step of 0.88339. Maximum step size ( 0.212) exceeded in Quadratic search. -- Step size scaled by 0.733 Iteration 1 RMS(Cart)= 0.04629773 RMS(Int)= 0.00083494 Iteration 2 RMS(Cart)= 0.00125858 RMS(Int)= 0.00005186 Iteration 3 RMS(Cart)= 0.00000066 RMS(Int)= 0.00005185 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05427 -0.00001 0.00023 0.00020 0.00043 2.05469 R2 2.04784 -0.00006 0.00007 -0.00005 0.00001 2.04785 R3 2.93622 -0.00050 -0.00084 -0.00219 -0.00303 2.93319 R4 2.85089 -0.00021 -0.00079 0.00020 -0.00060 2.85030 R5 2.05225 0.00039 0.00053 0.00119 0.00171 2.05396 R6 2.04724 0.00015 0.00013 0.00051 0.00064 2.04788 R7 2.85466 -0.00091 -0.00200 -0.00161 -0.00361 2.85105 R8 2.03445 0.00016 0.00000 0.00026 0.00026 2.03471 R9 2.48850 -0.00079 -0.00604 0.00309 -0.00294 2.48556 R10 2.03647 -0.00031 -0.00028 -0.00106 -0.00134 2.03513 R11 2.48589 0.00085 0.00657 -0.00358 0.00299 2.48888 R12 2.03094 -0.00010 -0.00021 -0.00045 -0.00066 2.03028 R13 2.02852 -0.00006 0.00007 0.00006 0.00013 2.02865 R14 2.03148 -0.00026 -0.00053 -0.00102 -0.00155 2.02993 R15 2.02846 -0.00005 -0.00005 0.00019 0.00014 2.02860 A1 1.87871 -0.00007 0.00024 -0.00055 -0.00032 1.87839 A2 1.89686 0.00019 0.00047 0.00084 0.00131 1.89817 A3 1.91125 0.00004 0.00000 0.00131 0.00132 1.91256 A4 1.89842 0.00038 0.00119 0.00374 0.00492 1.90334 A5 1.92785 -0.00016 -0.00059 -0.00327 -0.00386 1.92399 A6 1.94913 -0.00036 -0.00123 -0.00196 -0.00319 1.94595 A7 1.89862 -0.00007 0.00027 -0.00018 0.00010 1.89872 A8 1.90218 0.00011 0.00058 0.00134 0.00191 1.90410 A9 1.93775 0.00021 0.00028 0.00467 0.00494 1.94269 A10 1.88195 -0.00005 -0.00029 -0.00258 -0.00288 1.87907 A11 1.91656 -0.00003 -0.00090 -0.00202 -0.00293 1.91363 A12 1.92567 -0.00018 0.00007 -0.00139 -0.00134 1.92434 A13 2.02211 -0.00081 -0.00113 -0.00532 -0.00667 2.01544 A14 2.17166 0.00076 0.00102 0.00532 0.00612 2.17778 A15 2.08852 0.00008 0.00045 0.00120 0.00143 2.08995 A16 2.01525 0.00014 -0.00023 0.00110 0.00082 2.01608 A17 2.18209 -0.00070 -0.00127 -0.00335 -0.00466 2.17743 A18 2.08584 0.00056 0.00158 0.00225 0.00379 2.08963 A19 2.12633 0.00004 0.00027 0.00026 0.00053 2.12686 A20 2.12619 0.00003 0.00021 0.00015 0.00035 2.12654 A21 2.03066 -0.00007 -0.00048 -0.00041 -0.00090 2.02976 A22 2.12389 0.00026 0.00019 0.00247 0.00262 2.12651 A23 2.12891 -0.00026 -0.00087 -0.00104 -0.00195 2.12696 A24 2.03033 0.00000 0.00072 -0.00130 -0.00062 2.02971 D1 1.13354 -0.00006 0.00175 -0.00220 -0.00045 1.13310 D2 -3.10197 -0.00010 0.00188 -0.00464 -0.00277 -3.10474 D3 -0.97736 -0.00012 0.00252 -0.00250 0.00002 -0.97734 D4 -3.10891 0.00016 0.00295 -0.00032 0.00263 -3.10628 D5 -1.06124 0.00013 0.00307 -0.00277 0.00031 -1.06093 D6 1.06337 0.00011 0.00372 -0.00062 0.00310 1.06647 D7 -0.97676 -0.00001 0.00222 -0.00316 -0.00094 -0.97770 D8 1.07092 -0.00005 0.00234 -0.00561 -0.00327 1.06765 D9 -3.08767 -0.00007 0.00299 -0.00346 -0.00047 -3.08814 D10 -1.06346 -0.00003 0.00969 0.08262 0.09232 -0.97114 D11 2.07805 0.00024 0.02260 0.08119 0.10378 2.18183 D12 -3.12958 0.00012 0.00976 0.08446 0.09423 -3.03536 D13 0.01193 0.00040 0.02267 0.08302 0.10569 0.11762 D14 1.03845 0.00000 0.00948 0.08329 0.09278 1.13123 D15 -2.10323 0.00027 0.02240 0.08186 0.10424 -1.99899 D16 1.17953 0.00010 -0.03784 0.02411 -0.01376 1.16576 D17 -1.91632 -0.00045 -0.04594 -0.00673 -0.05264 -1.96896 D18 -0.92078 0.00006 -0.03776 0.02266 -0.01513 -0.93591 D19 2.26656 -0.00048 -0.04586 -0.00818 -0.05401 2.21256 D20 -2.99284 0.00025 -0.03688 0.02795 -0.00897 -3.00181 D21 0.19450 -0.00029 -0.04498 -0.00289 -0.04784 0.14666 D22 -0.05179 0.00081 0.01486 0.02595 0.04086 -0.01094 D23 3.10168 0.00052 0.01196 0.01288 0.02488 3.12656 D24 3.13718 0.00026 0.00651 -0.00584 0.00062 3.13780 D25 0.00746 -0.00002 0.00361 -0.01891 -0.01535 -0.00788 D26 0.00692 -0.00051 -0.01562 -0.01201 -0.02764 -0.02072 D27 -3.13572 -0.00042 -0.01326 -0.00570 -0.01897 3.12849 D28 -3.13476 -0.00022 -0.00224 -0.01349 -0.01572 3.13270 D29 0.00579 -0.00013 0.00012 -0.00719 -0.00706 -0.00127 Item Value Threshold Converged? Maximum Force 0.000910 0.000450 NO RMS Force 0.000342 0.000300 NO Maximum Displacement 0.150967 0.001800 NO RMS Displacement 0.046437 0.001200 NO Predicted change in Energy=-1.623050D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.100411 2.628289 -0.161680 2 1 0 -2.641498 3.015036 0.744985 3 1 0 -2.676285 3.168183 -1.000124 4 6 0 -2.746754 1.123023 -0.297148 5 1 0 -3.204223 0.580474 0.526096 6 1 0 -3.170321 0.740834 -1.218512 7 6 0 -1.253706 0.906896 -0.279501 8 1 0 -0.764075 1.132475 0.652539 9 6 0 -4.592329 2.842475 -0.104130 10 1 0 -5.087703 2.427000 0.757148 11 6 0 -5.296074 3.474395 -1.020683 12 1 0 -4.836291 3.908857 -1.889088 13 1 0 -6.360149 3.589840 -0.937915 14 6 0 -0.545012 0.481974 -1.302834 15 1 0 -0.999056 0.243897 -2.246791 16 1 0 0.519498 0.357360 -1.242300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087298 0.000000 3 H 1.083677 1.752161 0.000000 4 C 1.552176 2.162599 2.163751 0.000000 5 H 2.162720 2.508318 3.050295 1.086907 0.000000 6 H 2.164316 3.050732 2.486722 1.083691 1.752290 7 C 2.527329 2.723930 2.767027 1.508713 2.135428 8 H 2.891173 2.660320 3.245296 2.198412 2.504998 9 C 1.508312 2.134599 2.140120 2.529805 2.727759 10 H 2.198656 2.515919 3.074458 2.879572 2.647742 11 C 2.504938 3.221081 2.637704 3.542807 3.891419 12 H 2.763526 3.543215 2.450405 3.829009 4.424352 13 H 3.486117 4.122004 3.708439 4.421809 4.599944 14 C 3.526891 3.873657 3.442335 2.504000 3.228945 15 H 3.801145 4.396311 3.594262 2.761959 3.558785 16 H 4.407788 4.583060 4.262910 3.485392 4.128329 6 7 8 9 10 6 H 0.000000 7 C 2.140730 0.000000 8 H 3.073147 1.076720 0.000000 9 C 2.771434 3.863110 4.260537 0.000000 10 H 3.228427 4.252633 4.514476 1.076947 0.000000 11 C 3.468475 4.845837 5.368732 1.317061 2.073918 12 H 3.641634 4.943425 5.545369 2.093505 3.043300 13 H 4.286091 5.805812 6.315397 2.092592 2.417552 14 C 2.639387 1.315301 2.072348 4.836282 5.353755 15 H 2.453303 2.091565 3.041530 4.924958 5.523280 16 H 3.709768 2.091226 2.416356 5.796723 6.302531 11 12 13 14 15 11 C 0.000000 12 H 1.074376 0.000000 13 H 1.073515 1.824457 0.000000 14 C 5.621991 5.522889 6.603621 0.000000 15 H 5.513966 5.318295 6.453667 1.074193 0.000000 16 H 6.601962 6.458788 7.607307 1.073488 1.824248 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 -0.552636 -0.295680 0.544677 2 1 0 -0.417224 -1.144391 1.210687 3 1 0 -0.442379 0.605981 1.135616 4 6 0 0.557623 -0.329891 -0.539485 5 1 0 0.421414 -1.217272 -1.152158 6 1 0 0.450309 0.534486 -1.184251 7 6 0 1.931643 -0.349608 0.083327 8 1 0 2.177934 -1.241700 0.633635 9 6 0 -1.928375 -0.350852 -0.071198 10 1 0 -2.166413 -1.261884 -0.593858 11 6 0 -2.814766 0.621797 -0.017212 12 1 0 -2.616554 1.541560 0.501470 13 1 0 -3.778075 0.536692 -0.483290 14 6 0 2.807194 0.628398 0.000077 15 1 0 2.598193 1.531421 -0.542838 16 1 0 3.768703 0.570125 0.473872 --------------------------------------------------------------------- Rotational constants (GHZ): 12.2740322 1.4292227 1.3816039 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 213.3760751236 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) = -231.692571299 A.U. after 11 cycles Convg = 0.6722D-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 0.000293045 0.000649386 0.000144452 2 1 -0.000082373 -0.000139784 -0.000235684 3 1 0.000140987 -0.000256072 -0.000040369 4 6 -0.000102607 -0.000099049 -0.000325478 5 1 0.000077878 0.000011604 -0.000118271 6 1 -0.000144294 0.000323099 -0.000021715 7 6 -0.000748644 -0.000989412 0.001417974 8 1 0.000336419 0.000623824 -0.000078430 9 6 -0.000756952 0.000893683 -0.000531505 10 1 -0.000239862 -0.000369337 -0.000253343 11 6 0.000382665 -0.000413831 0.001181652 12 1 0.000151588 -0.000255616 -0.000225055 13 1 0.000086555 -0.000034095 0.000026469 14 6 0.000902931 0.000439443 -0.000791175 15 1 -0.000217653 -0.000230419 -0.000214019 16 1 -0.000079683 -0.000153422 0.000064498 ------------------------------------------------------------------- Cartesian Forces: Max 0.001417974 RMS 0.000470313 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001353397 RMS 0.000265932 Search for a local minimum. Step number 24 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 20 19 21 22 23 24 Trust test= 6.56D-01 RLast= 2.67D-01 DXMaxT set to 2.12D-01 Eigenvalues --- 0.00068 0.00216 0.00244 0.01840 0.02139 Eigenvalues --- 0.02714 0.03550 0.03953 0.04115 0.04275 Eigenvalues --- 0.04892 0.05283 0.05324 0.09016 0.09181 Eigenvalues --- 0.12292 0.12701 0.13755 0.15201 0.15813 Eigenvalues --- 0.15974 0.16061 0.16395 0.18877 0.19996 Eigenvalues --- 0.21575 0.22186 0.26945 0.28204 0.28595 Eigenvalues --- 0.36497 0.36982 0.37078 0.37113 0.37213 Eigenvalues --- 0.37224 0.37229 0.37230 0.37270 0.37318 Eigenvalues --- 0.56382 0.587981000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.05903930D-04. Quartic linear search produced a step of -0.17754. Maximum step size ( 0.212) exceeded in Quadratic search. -- Step size scaled by 0.635 Iteration 1 RMS(Cart)= 0.04275871 RMS(Int)= 0.00096858 Iteration 2 RMS(Cart)= 0.00131255 RMS(Int)= 0.00000611 Iteration 3 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000609 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05469 -0.00028 -0.00008 0.00004 -0.00003 2.05466 R2 2.04785 -0.00004 0.00000 -0.00016 -0.00016 2.04769 R3 2.93319 0.00008 0.00054 -0.00006 0.00047 2.93366 R4 2.85030 0.00035 0.00011 -0.00081 -0.00070 2.84959 R5 2.05396 -0.00013 -0.00030 0.00026 -0.00004 2.05392 R6 2.04788 -0.00004 -0.00011 -0.00001 -0.00012 2.04776 R7 2.85105 0.00024 0.00064 -0.00218 -0.00154 2.84951 R8 2.03471 0.00022 -0.00005 0.00064 0.00059 2.03530 R9 2.48556 0.00104 0.00052 -0.00164 -0.00111 2.48444 R10 2.03513 0.00005 0.00024 -0.00001 0.00023 2.03536 R11 2.48888 -0.00135 -0.00053 -0.00108 -0.00161 2.48728 R12 2.03028 0.00014 0.00012 0.00002 0.00014 2.03042 R13 2.02865 -0.00009 -0.00002 -0.00027 -0.00029 2.02836 R14 2.02993 0.00033 0.00028 0.00048 0.00075 2.03068 R15 2.02860 -0.00006 -0.00002 -0.00029 -0.00031 2.02829 A1 1.87839 0.00000 0.00006 0.00093 0.00099 1.87939 A2 1.89817 0.00007 -0.00023 0.00163 0.00140 1.89956 A3 1.91256 0.00011 -0.00023 0.00085 0.00062 1.91318 A4 1.90334 -0.00012 -0.00087 -0.00153 -0.00240 1.90094 A5 1.92399 0.00029 0.00068 0.00029 0.00097 1.92496 A6 1.94595 -0.00035 0.00057 -0.00205 -0.00148 1.94446 A7 1.89872 -0.00002 -0.00002 -0.00016 -0.00018 1.89854 A8 1.90410 -0.00025 -0.00034 -0.00004 -0.00037 1.90372 A9 1.94269 0.00011 -0.00088 -0.00185 -0.00272 1.93997 A10 1.87907 0.00006 0.00051 0.00090 0.00142 1.88049 A11 1.91363 -0.00009 0.00052 -0.00005 0.00047 1.91409 A12 1.92434 0.00018 0.00024 0.00126 0.00150 1.92584 A13 2.01544 0.00027 0.00118 0.00002 0.00123 2.01667 A14 2.17778 -0.00020 -0.00109 -0.00069 -0.00175 2.17603 A15 2.08995 -0.00007 -0.00025 0.00065 0.00043 2.09037 A16 2.01608 0.00021 -0.00015 -0.00060 -0.00075 2.01533 A17 2.17743 -0.00007 0.00083 -0.00001 0.00082 2.17824 A18 2.08963 -0.00014 -0.00067 0.00056 -0.00011 2.08951 A19 2.12686 -0.00017 -0.00009 -0.00074 -0.00083 2.12603 A20 2.12654 0.00004 -0.00006 0.00005 -0.00001 2.12653 A21 2.02976 0.00013 0.00016 0.00069 0.00085 2.03061 A22 2.12651 -0.00007 -0.00047 -0.00074 -0.00120 2.12531 A23 2.12696 0.00002 0.00035 -0.00050 -0.00014 2.12681 A24 2.02971 0.00005 0.00011 0.00124 0.00136 2.03107 D1 1.13310 0.00001 0.00008 0.00027 0.00036 1.13345 D2 -3.10474 -0.00006 0.00049 0.00125 0.00174 -3.10300 D3 -0.97734 0.00007 0.00000 0.00161 0.00160 -0.97573 D4 -3.10628 -0.00001 -0.00047 0.00145 0.00098 -3.10530 D5 -1.06093 -0.00009 -0.00005 0.00242 0.00237 -1.05856 D6 1.06647 0.00004 -0.00055 0.00278 0.00223 1.06870 D7 -0.97770 0.00005 0.00017 -0.00057 -0.00040 -0.97810 D8 1.06765 -0.00003 0.00058 0.00040 0.00099 1.06863 D9 -3.08814 0.00010 0.00008 0.00076 0.00085 -3.08729 D10 -0.97114 -0.00003 -0.01639 -0.01541 -0.03180 -1.00294 D11 2.18183 0.00016 -0.01842 -0.00954 -0.02796 2.15387 D12 -3.03536 -0.00027 -0.01673 -0.01724 -0.03397 -3.06933 D13 0.11762 -0.00008 -0.01876 -0.01137 -0.03014 0.08748 D14 1.13123 -0.00009 -0.01647 -0.01412 -0.03059 1.10063 D15 -1.99899 0.00010 -0.01851 -0.00825 -0.02676 -2.02574 D16 1.16576 -0.00025 0.00244 -0.08696 -0.08451 1.08125 D17 -1.96896 0.00009 0.00935 -0.08457 -0.07523 -2.04419 D18 -0.93591 -0.00024 0.00269 -0.08554 -0.08285 -1.01876 D19 2.21256 0.00010 0.00959 -0.08316 -0.07357 2.13898 D20 -3.00181 -0.00036 0.00159 -0.08739 -0.08579 -3.08759 D21 0.14666 -0.00003 0.00849 -0.08500 -0.07651 0.07015 D22 -0.01094 -0.00033 -0.00725 0.00233 -0.00493 -0.01586 D23 3.12656 -0.00003 -0.00442 0.00349 -0.00094 3.12563 D24 3.13780 0.00002 -0.00011 0.00482 0.00472 -3.14067 D25 -0.00788 0.00033 0.00272 0.00597 0.00871 0.00082 D26 -0.02072 0.00017 0.00491 -0.00383 0.00108 -0.01964 D27 3.12849 -0.00010 0.00337 -0.00361 -0.00024 3.12825 D28 3.13270 0.00037 0.00279 0.00228 0.00507 3.13777 D29 -0.00127 0.00009 0.00125 0.00250 0.00375 0.00248 Item Value Threshold Converged? Maximum Force 0.001353 0.000450 NO RMS Force 0.000266 0.000300 YES Maximum Displacement 0.186780 0.001800 NO RMS Displacement 0.042831 0.001200 NO Predicted change in Energy=-5.349747D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.106270 2.630676 -0.161104 2 1 0 -2.654633 3.010770 0.751985 3 1 0 -2.682544 3.182085 -0.992112 4 6 0 -2.740326 1.129783 -0.314195 5 1 0 -3.197245 0.573429 0.500064 6 1 0 -3.155824 0.756911 -1.242944 7 6 0 -1.246060 0.928892 -0.290437 8 1 0 -0.752178 1.223863 0.620096 9 6 0 -4.599986 2.830438 -0.108281 10 1 0 -5.098980 2.373943 0.729986 11 6 0 -5.301648 3.491709 -1.004273 12 1 0 -4.838242 3.962926 -1.851417 13 1 0 -6.367174 3.594623 -0.925744 14 6 0 -0.539943 0.448324 -1.289897 15 1 0 -0.999242 0.145057 -2.212838 16 1 0 0.525904 0.337579 -1.228825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087281 0.000000 3 H 1.083591 1.752712 0.000000 4 C 1.552427 2.163838 2.162140 0.000000 5 H 2.162795 2.509686 3.049030 1.086886 0.000000 6 H 2.164215 3.051363 2.483621 1.083627 1.753128 7 C 2.524515 2.721202 2.762736 1.507897 2.135034 8 H 2.851516 2.613383 3.187500 2.198745 2.532947 9 C 1.507940 2.134707 2.140419 2.528431 2.726143 10 H 2.197919 2.526037 3.075366 2.863825 2.628937 11 C 2.504396 3.212854 2.637370 3.551798 3.899730 12 H 2.762567 3.528803 2.448500 3.845907 4.439710 13 H 3.485307 4.115655 3.708246 4.427578 4.605321 14 C 3.552867 3.899657 3.486095 2.501613 3.206378 15 H 3.850646 4.443288 3.680654 2.757881 3.517749 16 H 4.426173 4.602758 4.294343 3.483159 4.111754 6 7 8 9 10 6 H 0.000000 7 C 2.141038 0.000000 8 H 3.076764 1.077032 0.000000 9 C 2.769942 3.859777 4.232876 0.000000 10 H 3.206727 4.239626 4.497716 1.077067 0.000000 11 C 3.484342 4.850297 5.336607 1.316210 2.073193 12 H 3.671416 4.954371 5.505158 2.092323 3.042448 13 H 4.297207 5.808230 6.287949 2.091692 2.416571 14 C 2.634438 1.314711 2.072336 4.853311 5.345349 15 H 2.442521 2.090679 3.041443 4.960422 5.516883 16 H 3.705558 2.090473 2.416093 5.809020 6.294683 11 12 13 14 15 11 C 0.000000 12 H 1.074450 0.000000 13 H 1.073361 1.824870 0.000000 14 C 5.658410 5.580601 6.632377 0.000000 15 H 5.583136 5.426294 6.509286 1.074591 0.000000 16 H 6.630182 6.504216 7.629857 1.073324 1.825216 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 0.560418 -0.311359 -0.533134 2 1 0 0.430661 -1.186514 -1.165150 3 1 0 0.457104 0.565993 -1.160628 4 6 0 -0.561181 -0.297394 0.540109 5 1 0 -0.433420 -1.158461 1.190927 6 1 0 -0.458782 0.593953 1.147779 7 6 0 -1.926271 -0.342228 -0.098852 8 1 0 -2.137426 -1.222732 -0.682053 9 6 0 1.928348 -0.342886 0.100631 10 1 0 2.146368 -1.218614 0.688545 11 6 0 2.828490 0.611319 -0.007288 12 1 0 2.647892 1.497303 -0.587684 13 1 0 3.785126 0.544518 0.474884 14 6 0 -2.829914 0.607592 -0.000180 15 1 0 -2.652971 1.499627 0.572281 16 1 0 -3.783899 0.534663 -0.486615 --------------------------------------------------------------------- Rotational constants (GHZ): 12.5599277 1.4172110 1.3755483 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 213.3217322176 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) = -231.692583279 A.U. after 13 cycles Convg = 0.5631D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000046789 0.000018633 -0.000333941 2 1 -0.000080796 -0.000272189 -0.000159179 3 1 0.000045483 0.000176840 0.000030223 4 6 -0.000088058 0.000698546 0.000550069 5 1 -0.000017296 -0.000036409 0.000037745 6 1 -0.000048556 -0.000008042 0.000091047 7 6 -0.000706285 -0.000034510 0.001099599 8 1 0.000000783 -0.000055186 0.000021082 9 6 -0.000432922 0.000206255 0.000104860 10 1 -0.000132268 -0.000054380 -0.000095974 11 6 0.000040803 0.000042531 0.000336015 12 1 0.000012305 -0.000137197 -0.000184300 13 1 -0.000018597 0.000000956 -0.000037784 14 6 0.001201639 -0.000331975 -0.001361724 15 1 0.000129792 -0.000034076 -0.000040042 16 1 0.000047183 -0.000179796 -0.000057696 ------------------------------------------------------------------- Cartesian Forces: Max 0.001361724 RMS 0.000373235 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002049462 RMS 0.000325905 Search for a local minimum. Step number 25 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 20 21 22 23 24 25 Trust test= 2.24D-01 RLast= 2.10D-01 DXMaxT set to 1.06D-01 Eigenvalues --- 0.00188 0.00212 0.00251 0.01697 0.02139 Eigenvalues --- 0.02710 0.03581 0.03942 0.04129 0.04331 Eigenvalues --- 0.04892 0.05298 0.05346 0.09010 0.09171 Eigenvalues --- 0.12324 0.12668 0.13806 0.15529 0.15856 Eigenvalues --- 0.15989 0.16077 0.16409 0.18969 0.20826 Eigenvalues --- 0.21783 0.22350 0.27253 0.28284 0.28654 Eigenvalues --- 0.36555 0.36983 0.37043 0.37088 0.37214 Eigenvalues --- 0.37227 0.37229 0.37231 0.37305 0.37344 Eigenvalues --- 0.55490 0.613391000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.74622256D-05. Quartic linear search produced a step of -0.40831. Iteration 1 RMS(Cart)= 0.01886834 RMS(Int)= 0.00018897 Iteration 2 RMS(Cart)= 0.00027130 RMS(Int)= 0.00000131 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000131 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05466 -0.00026 0.00001 -0.00072 -0.00071 2.05395 R2 2.04769 0.00008 0.00007 -0.00003 0.00004 2.04772 R3 2.93366 0.00007 -0.00019 0.00001 -0.00018 2.93348 R4 2.84959 0.00054 0.00029 0.00176 0.00205 2.85164 R5 2.05392 0.00005 0.00002 -0.00006 -0.00005 2.05387 R6 2.04776 -0.00006 0.00005 -0.00007 -0.00002 2.04774 R7 2.84951 0.00075 0.00063 0.00170 0.00233 2.85184 R8 2.03530 0.00000 -0.00024 0.00032 0.00008 2.03537 R9 2.48444 0.00205 0.00045 0.00212 0.00257 2.48702 R10 2.03536 0.00001 -0.00009 0.00003 -0.00006 2.03530 R11 2.48728 -0.00014 0.00066 -0.00032 0.00033 2.48761 R12 2.03042 0.00009 -0.00006 0.00034 0.00028 2.03070 R13 2.02836 0.00002 0.00012 -0.00003 0.00008 2.02844 R14 2.03068 -0.00001 -0.00031 0.00035 0.00004 2.03072 R15 2.02829 0.00006 0.00013 0.00001 0.00013 2.02842 A1 1.87939 0.00001 -0.00040 0.00039 -0.00001 1.87938 A2 1.89956 -0.00019 -0.00057 -0.00082 -0.00139 1.89818 A3 1.91318 0.00004 -0.00025 0.00021 -0.00004 1.91314 A4 1.90094 0.00011 0.00098 0.00039 0.00137 1.90231 A5 1.92496 -0.00006 -0.00039 0.00064 0.00025 1.92521 A6 1.94446 0.00008 0.00061 -0.00079 -0.00019 1.94427 A7 1.89854 -0.00017 0.00007 -0.00024 -0.00017 1.89837 A8 1.90372 -0.00036 0.00015 -0.00161 -0.00146 1.90226 A9 1.93997 0.00094 0.00111 0.00300 0.00411 1.94408 A10 1.88049 0.00010 -0.00058 -0.00055 -0.00113 1.87936 A11 1.91409 -0.00029 -0.00019 -0.00088 -0.00107 1.91302 A12 1.92584 -0.00024 -0.00061 0.00017 -0.00044 1.92539 A13 2.01667 -0.00025 -0.00050 0.00021 -0.00029 2.01638 A14 2.17603 0.00053 0.00071 0.00107 0.00179 2.17782 A15 2.09037 -0.00027 -0.00017 -0.00136 -0.00153 2.08884 A16 2.01533 0.00016 0.00031 0.00100 0.00130 2.01663 A17 2.17824 -0.00005 -0.00033 -0.00042 -0.00075 2.17749 A18 2.08951 -0.00011 0.00005 -0.00066 -0.00061 2.08890 A19 2.12603 -0.00002 0.00034 -0.00043 -0.00010 2.12593 A20 2.12653 0.00004 0.00000 0.00034 0.00034 2.12687 A21 2.03061 -0.00002 -0.00035 0.00012 -0.00023 2.03038 A22 2.12531 0.00011 0.00049 0.00024 0.00073 2.12604 A23 2.12681 0.00007 0.00006 -0.00013 -0.00007 2.12674 A24 2.03107 -0.00018 -0.00055 -0.00011 -0.00067 2.03040 D1 1.13345 0.00009 -0.00015 -0.00075 -0.00090 1.13255 D2 -3.10300 -0.00009 -0.00071 -0.00245 -0.00316 -3.10616 D3 -0.97573 -0.00002 -0.00065 -0.00138 -0.00204 -0.97777 D4 -3.10530 0.00006 -0.00040 -0.00052 -0.00092 -3.10622 D5 -1.05856 -0.00012 -0.00097 -0.00222 -0.00319 -1.06175 D6 1.06870 -0.00005 -0.00091 -0.00115 -0.00206 1.06664 D7 -0.97810 0.00012 0.00016 0.00003 0.00019 -0.97791 D8 1.06863 -0.00006 -0.00040 -0.00167 -0.00207 1.06656 D9 -3.08729 0.00001 -0.00035 -0.00060 -0.00095 -3.08824 D10 -1.00294 0.00006 0.01298 -0.00057 0.01241 -0.99053 D11 2.15387 0.00012 0.01142 0.00520 0.01662 2.17049 D12 -3.06933 0.00006 0.01387 -0.00157 0.01230 -3.05703 D13 0.08748 0.00012 0.01230 0.00420 0.01651 0.10399 D14 1.10063 -0.00010 0.01249 -0.00197 0.01052 1.11115 D15 -2.02574 -0.00004 0.01093 0.00380 0.01473 -2.01102 D16 1.08125 0.00014 0.03451 -0.00181 0.03270 1.11395 D17 -2.04419 0.00015 0.03072 0.00394 0.03466 -2.00953 D18 -1.01876 -0.00005 0.03383 -0.00285 0.03098 -0.98778 D19 2.13898 -0.00004 0.03004 0.00290 0.03294 2.17193 D20 -3.08759 0.00015 0.03503 -0.00173 0.03330 -3.05430 D21 0.07015 0.00016 0.03124 0.00402 0.03526 0.10541 D22 -0.01586 -0.00001 0.00201 -0.00381 -0.00179 -0.01766 D23 3.12563 0.00012 0.00038 0.00152 0.00190 3.12753 D24 -3.14067 0.00000 -0.00193 0.00215 0.00023 -3.14044 D25 0.00082 0.00012 -0.00356 0.00748 0.00392 0.00475 D26 -0.01964 0.00015 -0.00044 0.00240 0.00196 -0.01768 D27 3.12825 -0.00005 0.00010 -0.00235 -0.00225 3.12601 D28 3.13777 0.00021 -0.00207 0.00839 0.00631 -3.13910 D29 0.00248 0.00001 -0.00153 0.00364 0.00211 0.00459 Item Value Threshold Converged? Maximum Force 0.002049 0.000450 NO RMS Force 0.000326 0.000300 NO Maximum Displacement 0.079290 0.001800 NO RMS Displacement 0.018844 0.001200 NO Predicted change in Energy=-2.001244D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.103369 2.632330 -0.159179 2 1 0 -2.649509 3.013218 0.752029 3 1 0 -2.678674 3.179991 -0.992191 4 6 0 -2.742788 1.129618 -0.306061 5 1 0 -3.200543 0.578637 0.511341 6 1 0 -3.163385 0.754895 -1.231754 7 6 0 -1.248762 0.917611 -0.285685 8 1 0 -0.754623 1.183840 0.633575 9 6 0 -4.597427 2.837277 -0.104925 10 1 0 -5.096427 2.395264 0.741025 11 6 0 -5.299769 3.483501 -1.011560 12 1 0 -4.837454 3.935453 -1.869912 13 1 0 -6.365045 3.589658 -0.933342 14 6 0 -0.541336 0.461773 -1.297519 15 1 0 -0.998703 0.187016 -2.230320 16 1 0 0.523427 0.340927 -1.235459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086906 0.000000 3 H 1.083609 1.752418 0.000000 4 C 1.552332 2.162453 2.163080 0.000000 5 H 2.162567 2.507739 3.049590 1.086861 0.000000 6 H 2.163050 3.049506 2.484638 1.083618 1.752378 7 C 2.528998 2.725896 2.768062 1.509131 2.135323 8 H 2.871095 2.636522 3.213986 2.199694 2.522645 9 C 1.509025 2.135348 2.141567 2.529079 2.726266 10 H 2.199737 2.523766 3.076583 2.870168 2.635766 11 C 2.505039 3.217964 2.638680 3.546357 3.894125 12 H 2.762569 3.537258 2.449785 3.834836 4.429227 13 H 3.486306 4.120432 3.709531 4.423349 4.600807 14 C 3.545582 3.892931 3.471333 2.505074 3.218232 15 H 3.833902 4.427977 3.648721 2.762807 3.538103 16 H 4.422958 4.599866 4.286364 3.486255 4.120166 6 7 8 9 10 6 H 0.000000 7 C 2.141800 0.000000 8 H 3.076619 1.077074 0.000000 9 C 2.768129 3.864111 4.248103 0.000000 10 H 3.212370 4.247601 4.508919 1.077036 0.000000 11 C 3.472451 4.849881 5.352874 1.316388 2.072960 12 H 3.650439 4.949329 5.523435 2.092554 3.042407 13 H 4.286672 5.808239 6.302382 2.092086 2.416500 14 C 2.639202 1.316073 2.072678 4.849451 5.351906 15 H 2.450606 2.092344 3.042224 4.948940 5.522372 16 H 3.709982 2.091719 2.416030 5.808013 6.301551 11 12 13 14 15 11 C 0.000000 12 H 1.074599 0.000000 13 H 1.073406 1.824903 0.000000 14 C 5.644050 5.554342 6.620564 0.000000 15 H 5.554400 5.377424 6.485195 1.074613 0.000000 16 H 6.620839 6.485537 7.622110 1.073395 1.824916 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 -0.558258 -0.308099 0.539313 2 1 0 -0.426069 -1.175501 1.180798 3 1 0 -0.451662 0.576554 1.155946 4 6 0 0.558418 -0.309897 -0.539004 5 1 0 0.426531 -1.179455 -1.177551 6 1 0 0.451691 0.572641 -1.158652 7 6 0 1.930078 -0.346285 0.089248 8 1 0 2.157254 -1.232946 0.656973 9 6 0 -1.929942 -0.346673 -0.088501 10 1 0 -2.156433 -1.233958 -0.655452 11 6 0 -2.822235 0.617301 -0.002223 12 1 0 -2.631358 1.517792 0.552254 13 1 0 -3.780838 0.546490 -0.479995 14 6 0 2.821813 0.617640 0.001469 15 1 0 2.630884 1.517051 -0.554768 16 1 0 3.780750 0.547406 0.478632 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4165567 1.4214009 1.3769381 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 213.2726545870 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) = -231.692601880 A.U. after 13 cycles Convg = 0.3024D-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 -0.000007557 0.000117479 0.000045894 2 1 -0.000015893 0.000016348 -0.000006499 3 1 -0.000004149 0.000016790 -0.000003134 4 6 0.000063535 -0.000068813 -0.000063271 5 1 0.000004048 -0.000014836 0.000012587 6 1 0.000026426 -0.000020410 -0.000013317 7 6 -0.000127018 0.000122545 0.000091115 8 1 -0.000036435 -0.000030862 0.000001794 9 6 -0.000141447 -0.000008067 -0.000320384 10 1 0.000031135 0.000071137 0.000053189 11 6 0.000206669 -0.000203340 0.000207904 12 1 0.000005111 0.000037333 0.000035913 13 1 0.000022873 0.000003448 0.000012349 14 6 -0.000031340 -0.000075458 -0.000045723 15 1 0.000006788 -0.000004468 0.000018372 16 1 -0.000002747 0.000041173 -0.000026788 ------------------------------------------------------------------- Cartesian Forces: Max 0.000320384 RMS 0.000085010 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000381426 RMS 0.000062421 Search for a local minimum. Step number 26 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 20 21 22 23 24 25 26 Trust test= 9.29D-01 RLast= 8.95D-02 DXMaxT set to 1.50D-01 Eigenvalues --- 0.00208 0.00214 0.00252 0.02008 0.02164 Eigenvalues --- 0.02795 0.03559 0.03978 0.04117 0.04330 Eigenvalues --- 0.04901 0.05293 0.05347 0.09041 0.09188 Eigenvalues --- 0.12320 0.12692 0.13992 0.15668 0.15951 Eigenvalues --- 0.16068 0.16091 0.16441 0.18868 0.21338 Eigenvalues --- 0.21941 0.22986 0.28043 0.28299 0.29449 Eigenvalues --- 0.36566 0.36981 0.37089 0.37111 0.37220 Eigenvalues --- 0.37226 0.37228 0.37233 0.37310 0.37323 Eigenvalues --- 0.59497 0.627481000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.11340859D-06. Quartic linear search produced a step of -0.05840. Iteration 1 RMS(Cart)= 0.00150851 RMS(Int)= 0.00000140 Iteration 2 RMS(Cart)= 0.00000151 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05395 -0.00001 0.00004 -0.00007 -0.00003 2.05392 R2 2.04772 0.00001 0.00000 0.00005 0.00005 2.04777 R3 2.93348 0.00003 0.00001 0.00013 0.00014 2.93362 R4 2.85164 -0.00014 -0.00012 -0.00037 -0.00049 2.85116 R5 2.05387 0.00002 0.00000 0.00006 0.00006 2.05393 R6 2.04774 0.00001 0.00000 0.00002 0.00003 2.04777 R7 2.85184 -0.00020 -0.00014 -0.00049 -0.00063 2.85122 R8 2.03537 -0.00002 0.00000 -0.00009 -0.00009 2.03528 R9 2.48702 0.00004 -0.00015 0.00038 0.00023 2.48725 R10 2.03530 0.00000 0.00000 -0.00003 -0.00003 2.03528 R11 2.48761 -0.00038 -0.00002 -0.00071 -0.00073 2.48688 R12 2.03070 -0.00001 -0.00002 -0.00003 -0.00005 2.03065 R13 2.02844 -0.00002 0.00000 -0.00005 -0.00006 2.02839 R14 2.03072 -0.00002 0.00000 -0.00008 -0.00008 2.03065 R15 2.02842 -0.00001 -0.00001 -0.00001 -0.00002 2.02840 A1 1.87938 -0.00002 0.00000 0.00001 0.00001 1.87939 A2 1.89818 0.00005 0.00008 0.00013 0.00021 1.89838 A3 1.91314 0.00002 0.00000 -0.00002 -0.00002 1.91312 A4 1.90231 0.00004 -0.00008 0.00030 0.00022 1.90252 A5 1.92521 0.00003 -0.00001 0.00016 0.00015 1.92535 A6 1.94427 -0.00011 0.00001 -0.00056 -0.00054 1.94373 A7 1.89837 0.00002 0.00001 0.00009 0.00010 1.89847 A8 1.90226 0.00004 0.00009 0.00012 0.00020 1.90246 A9 1.94408 -0.00007 -0.00024 -0.00005 -0.00029 1.94379 A10 1.87936 -0.00001 0.00007 -0.00005 0.00002 1.87937 A11 1.91302 0.00001 0.00006 -0.00006 0.00000 1.91303 A12 1.92539 0.00000 0.00003 -0.00004 -0.00001 1.92538 A13 2.01638 0.00002 0.00002 0.00003 0.00004 2.01642 A14 2.17782 -0.00009 -0.00010 -0.00033 -0.00044 2.17738 A15 2.08884 0.00007 0.00009 0.00031 0.00040 2.08924 A16 2.01663 0.00000 -0.00008 0.00002 -0.00006 2.01658 A17 2.17749 -0.00003 0.00004 -0.00029 -0.00025 2.17724 A18 2.08890 0.00004 0.00004 0.00030 0.00034 2.08924 A19 2.12593 0.00000 0.00001 0.00002 0.00002 2.12595 A20 2.12687 -0.00001 -0.00002 -0.00002 -0.00004 2.12683 A21 2.03038 0.00001 0.00001 0.00001 0.00002 2.03040 A22 2.12604 -0.00001 -0.00004 0.00001 -0.00003 2.12601 A23 2.12674 0.00001 0.00000 0.00008 0.00008 2.12683 A24 2.03040 -0.00001 0.00004 -0.00009 -0.00005 2.03035 D1 1.13255 -0.00003 0.00005 0.00071 0.00076 1.13331 D2 -3.10616 0.00000 0.00018 0.00076 0.00094 -3.10522 D3 -0.97777 -0.00001 0.00012 0.00075 0.00087 -0.97690 D4 -3.10622 0.00000 0.00005 0.00096 0.00101 -3.10521 D5 -1.06175 0.00003 0.00019 0.00101 0.00119 -1.06056 D6 1.06664 0.00001 0.00012 0.00100 0.00112 1.06776 D7 -0.97791 -0.00001 -0.00001 0.00100 0.00099 -0.97692 D8 1.06656 0.00002 0.00012 0.00105 0.00117 1.06773 D9 -3.08824 0.00000 0.00006 0.00105 0.00110 -3.08713 D10 -0.99053 0.00003 -0.00072 0.00458 0.00385 -0.98668 D11 2.17049 -0.00002 -0.00097 0.00298 0.00201 2.17249 D12 -3.05703 0.00002 -0.00072 0.00448 0.00376 -3.05327 D13 0.10399 -0.00002 -0.00096 0.00288 0.00192 0.10590 D14 1.11115 0.00003 -0.00061 0.00437 0.00375 1.11490 D15 -2.01102 -0.00001 -0.00086 0.00277 0.00191 -2.00911 D16 1.11395 0.00000 -0.00191 0.00243 0.00052 1.11447 D17 -2.00953 -0.00001 -0.00202 0.00251 0.00049 -2.00904 D18 -0.98778 0.00000 -0.00181 0.00239 0.00058 -0.98719 D19 2.17193 0.00000 -0.00192 0.00248 0.00055 2.17248 D20 -3.05430 0.00001 -0.00194 0.00251 0.00057 -3.05373 D21 0.10541 0.00000 -0.00206 0.00260 0.00054 0.10594 D22 -0.01766 -0.00001 0.00010 -0.00074 -0.00063 -0.01829 D23 3.12753 -0.00004 -0.00011 -0.00112 -0.00123 3.12630 D24 -3.14044 -0.00001 -0.00001 -0.00065 -0.00066 -3.14110 D25 0.00475 -0.00004 -0.00023 -0.00103 -0.00126 0.00349 D26 -0.01768 -0.00002 -0.00011 -0.00022 -0.00033 -0.01801 D27 3.12601 0.00003 0.00013 0.00064 0.00077 3.12678 D28 -3.13910 -0.00007 -0.00037 -0.00187 -0.00224 -3.14134 D29 0.00459 -0.00001 -0.00012 -0.00102 -0.00114 0.00345 Item Value Threshold Converged? Maximum Force 0.000381 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.005286 0.001800 NO RMS Displacement 0.001509 0.001200 NO Predicted change in Energy=-6.295157D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.103031 2.632591 -0.159253 2 1 0 -2.649021 3.013120 0.752012 3 1 0 -2.678433 3.180542 -0.992157 4 6 0 -2.743150 1.129695 -0.306738 5 1 0 -3.201719 0.578403 0.510041 6 1 0 -3.163101 0.755559 -1.232978 7 6 0 -1.249526 0.917330 -0.285286 8 1 0 -0.756109 1.182408 0.634637 9 6 0 -4.596839 2.837346 -0.104577 10 1 0 -5.095041 2.398062 0.743245 11 6 0 -5.299259 3.481918 -1.011766 12 1 0 -4.837203 3.932780 -1.870798 13 1 0 -6.364400 3.588733 -0.933014 14 6 0 -0.541748 0.462299 -1.297396 15 1 0 -0.998877 0.188246 -2.230472 16 1 0 0.523069 0.341978 -1.235435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086890 0.000000 3 H 1.083635 1.752433 0.000000 4 C 1.552406 2.162661 2.163322 0.000000 5 H 2.162725 2.508361 3.049845 1.086893 0.000000 6 H 2.163272 3.049762 2.484641 1.083631 1.752425 7 C 2.528534 2.725235 2.768315 1.508798 2.135058 8 H 2.870773 2.635982 3.214705 2.199387 2.522173 9 C 1.508767 2.135097 2.141463 2.528459 2.725241 10 H 2.199456 2.522179 3.076343 2.870994 2.636325 11 C 2.504307 3.217833 2.638170 3.544533 3.891783 12 H 2.761745 3.537379 2.449114 3.832575 4.426630 13 H 3.485605 4.120035 3.708971 4.421825 4.598592 14 C 3.544814 3.891961 3.470942 2.504594 3.218036 15 H 3.833046 4.426974 3.648036 2.762167 3.537675 16 H 4.421954 4.598597 4.285586 3.485852 4.120270 6 7 8 9 10 6 H 0.000000 7 C 2.141508 0.000000 8 H 3.076329 1.077026 0.000000 9 C 2.768165 3.863110 4.246937 0.000000 10 H 3.214913 4.247166 4.507321 1.077022 0.000000 11 C 3.470611 4.848218 5.351505 1.316001 2.072803 12 H 3.647488 4.947546 5.522417 2.092197 3.042213 13 H 4.285460 5.806710 6.300862 2.091689 2.416364 14 C 2.638492 1.316195 2.072983 4.848446 5.351997 15 H 2.449633 2.092400 3.042391 4.947979 5.523118 16 H 3.709299 2.091867 2.416565 5.806820 6.301254 11 12 13 14 15 11 C 0.000000 12 H 1.074573 0.000000 13 H 1.073376 1.824866 0.000000 14 C 5.642127 5.551933 6.618961 0.000000 15 H 5.552190 5.374351 6.483483 1.074571 0.000000 16 H 6.618818 6.483060 7.620374 1.073383 1.824843 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 -0.558134 -0.308580 0.539487 2 1 0 -0.425630 -1.176803 1.179769 3 1 0 -0.451701 0.575292 1.157311 4 6 0 0.558012 -0.308634 -0.539485 5 1 0 0.425557 -1.176877 -1.179755 6 1 0 0.451545 0.575211 -1.157335 7 6 0 1.929508 -0.346901 0.088213 8 1 0 2.156654 -1.234989 0.653625 9 6 0 -1.929568 -0.346820 -0.088274 10 1 0 -2.157021 -1.235046 -0.653337 11 6 0 -2.820963 0.617487 -0.002326 12 1 0 -2.629608 1.517912 0.552043 13 1 0 -3.779865 0.546794 -0.479449 14 6 0 2.821162 0.617435 0.002309 15 1 0 2.630076 1.517826 -0.552206 16 1 0 3.779894 0.546768 0.479792 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4141506 1.4222445 1.3776927 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 213.3032362334 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) = -231.692602302 A.U. after 8 cycles Convg = 0.7657D-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 0.000023653 -0.000000644 0.000036827 2 1 0.000004984 -0.000005114 -0.000003870 3 1 -0.000002034 -0.000023091 0.000001752 4 6 0.000001923 -0.000048524 0.000008135 5 1 -0.000014735 0.000018252 -0.000001721 6 1 0.000004676 0.000013894 0.000003436 7 6 0.000061151 -0.000030211 -0.000118323 8 1 0.000016917 0.000002850 -0.000006678 9 6 0.000067104 -0.000012937 0.000078478 10 1 -0.000004534 -0.000021148 -0.000006797 11 6 -0.000107130 0.000072146 -0.000064277 12 1 -0.000001966 -0.000005722 -0.000017414 13 1 -0.000009573 0.000004477 -0.000014453 14 6 -0.000030887 0.000035008 0.000114479 15 1 -0.000010625 0.000010985 -0.000009375 16 1 0.000001077 -0.000010221 -0.000000200 ------------------------------------------------------------------- Cartesian Forces: Max 0.000118323 RMS 0.000039064 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000164343 RMS 0.000028478 Search for a local minimum. Step number 27 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 20 21 22 23 24 25 26 27 Trust test= 6.70D-01 RLast= 8.89D-03 DXMaxT set to 1.50D-01 Eigenvalues --- 0.00210 0.00219 0.00252 0.02040 0.02171 Eigenvalues --- 0.02858 0.03571 0.03960 0.04153 0.04334 Eigenvalues --- 0.04911 0.05310 0.05341 0.09057 0.09248 Eigenvalues --- 0.12423 0.12729 0.13979 0.15817 0.15956 Eigenvalues --- 0.16078 0.16124 0.16609 0.19545 0.21386 Eigenvalues --- 0.21708 0.23187 0.28243 0.28284 0.30443 Eigenvalues --- 0.36552 0.36972 0.37105 0.37132 0.37212 Eigenvalues --- 0.37224 0.37228 0.37248 0.37295 0.37328 Eigenvalues --- 0.60213 0.713031000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.16277476D-08. Quartic linear search produced a step of -0.24763. Iteration 1 RMS(Cart)= 0.00042132 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05392 0.00000 0.00001 -0.00001 -0.00001 2.05392 R2 2.04777 -0.00001 -0.00001 -0.00002 -0.00003 2.04774 R3 2.93362 0.00002 -0.00003 0.00007 0.00004 2.93366 R4 2.85116 0.00006 0.00012 0.00004 0.00016 2.85132 R5 2.05393 0.00000 -0.00001 0.00000 -0.00001 2.05391 R6 2.04777 -0.00001 -0.00001 -0.00002 -0.00002 2.04774 R7 2.85122 0.00004 0.00016 -0.00006 0.00009 2.85131 R8 2.03528 0.00000 0.00002 0.00000 0.00002 2.03530 R9 2.48725 -0.00011 -0.00006 -0.00009 -0.00014 2.48710 R10 2.03528 0.00001 0.00001 0.00002 0.00002 2.03530 R11 2.48688 0.00016 0.00018 0.00003 0.00021 2.48709 R12 2.03065 0.00001 0.00001 0.00002 0.00003 2.03068 R13 2.02839 0.00001 0.00001 0.00000 0.00002 2.02840 R14 2.03065 0.00001 0.00002 0.00002 0.00003 2.03068 R15 2.02840 0.00000 0.00001 0.00000 0.00000 2.02840 A1 1.87939 0.00001 0.00000 0.00004 0.00004 1.87943 A2 1.89838 -0.00001 -0.00005 0.00006 0.00001 1.89840 A3 1.91312 0.00000 0.00000 0.00005 0.00006 1.91318 A4 1.90252 -0.00002 -0.00005 -0.00013 -0.00018 1.90234 A5 1.92535 0.00000 -0.00004 0.00000 -0.00004 1.92531 A6 1.94373 0.00003 0.00013 -0.00002 0.00011 1.94384 A7 1.89847 -0.00002 -0.00002 -0.00004 -0.00007 1.89840 A8 1.90246 -0.00001 -0.00005 -0.00003 -0.00008 1.90238 A9 1.94379 0.00001 0.00007 -0.00006 0.00001 1.94379 A10 1.87937 0.00001 0.00000 0.00008 0.00007 1.87945 A11 1.91303 0.00002 0.00000 0.00016 0.00016 1.91318 A12 1.92538 0.00000 0.00000 -0.00009 -0.00009 1.92529 A13 2.01642 0.00001 -0.00001 0.00005 0.00004 2.01646 A14 2.17738 0.00002 0.00011 -0.00003 0.00008 2.17746 A15 2.08924 -0.00003 -0.00010 -0.00001 -0.00011 2.08913 A16 2.01658 -0.00003 0.00001 -0.00010 -0.00009 2.01649 A17 2.17724 0.00005 0.00006 0.00015 0.00021 2.17745 A18 2.08924 -0.00002 -0.00008 -0.00004 -0.00013 2.08911 A19 2.12595 0.00000 -0.00001 -0.00001 -0.00002 2.12594 A20 2.12683 0.00002 0.00001 0.00006 0.00007 2.12690 A21 2.03040 -0.00001 0.00000 -0.00005 -0.00005 2.03035 A22 2.12601 -0.00001 0.00001 -0.00008 -0.00007 2.12594 A23 2.12683 0.00001 -0.00002 0.00009 0.00007 2.12690 A24 2.03035 0.00000 0.00001 -0.00001 0.00000 2.03035 D1 1.13331 0.00001 -0.00019 -0.00003 -0.00022 1.13309 D2 -3.10522 0.00000 -0.00023 0.00002 -0.00021 -3.10543 D3 -0.97690 0.00000 -0.00022 -0.00016 -0.00038 -0.97728 D4 -3.10521 0.00000 -0.00025 -0.00002 -0.00027 -3.10548 D5 -1.06056 0.00000 -0.00030 0.00004 -0.00026 -1.06082 D6 1.06776 -0.00001 -0.00028 -0.00014 -0.00042 1.06734 D7 -0.97692 0.00000 -0.00024 -0.00012 -0.00037 -0.97729 D8 1.06773 -0.00001 -0.00029 -0.00007 -0.00036 1.06737 D9 -3.08713 -0.00001 -0.00027 -0.00025 -0.00052 -3.08766 D10 -0.98668 -0.00001 -0.00095 0.00022 -0.00073 -0.98741 D11 2.17249 0.00000 -0.00050 0.00002 -0.00048 2.17202 D12 -3.05327 -0.00001 -0.00093 0.00014 -0.00079 -3.05406 D13 0.10590 0.00000 -0.00048 -0.00006 -0.00054 0.10537 D14 1.11490 0.00000 -0.00093 0.00032 -0.00061 1.11430 D15 -2.00911 0.00001 -0.00047 0.00012 -0.00036 -2.00946 D16 1.11447 0.00000 -0.00013 -0.00017 -0.00030 1.11418 D17 -2.00904 0.00000 -0.00012 -0.00034 -0.00046 -2.00951 D18 -0.98719 0.00001 -0.00014 -0.00018 -0.00032 -0.98751 D19 2.17248 0.00001 -0.00014 -0.00035 -0.00049 2.17199 D20 -3.05373 -0.00001 -0.00014 -0.00031 -0.00045 -3.05418 D21 0.10594 -0.00001 -0.00013 -0.00049 -0.00062 0.10532 D22 -0.01829 0.00001 0.00016 0.00026 0.00042 -0.01788 D23 3.12630 0.00001 0.00030 -0.00001 0.00029 3.12659 D24 -3.14110 0.00001 0.00016 0.00008 0.00024 -3.14086 D25 0.00349 0.00001 0.00031 -0.00019 0.00012 0.00361 D26 -0.01801 0.00001 0.00008 0.00006 0.00014 -0.01787 D27 3.12678 -0.00001 -0.00019 0.00012 -0.00007 3.12670 D28 -3.14134 0.00002 0.00055 -0.00015 0.00040 -3.14094 D29 0.00345 0.00000 0.00028 -0.00009 0.00019 0.00364 Item Value Threshold Converged? Maximum Force 0.000164 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.001227 0.001800 YES RMS Displacement 0.000421 0.001200 YES Predicted change in Energy=-7.214908D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0869 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0836 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5524 -DE/DX = 0.0 ! ! R4 R(1,9) 1.5088 -DE/DX = 0.0001 ! ! R5 R(4,5) 1.0869 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0836 -DE/DX = 0.0 ! ! R7 R(4,7) 1.5088 -DE/DX = 0.0 ! ! R8 R(7,8) 1.077 -DE/DX = 0.0 ! ! R9 R(7,14) 1.3162 -DE/DX = -0.0001 ! ! R10 R(9,10) 1.077 -DE/DX = 0.0 ! ! R11 R(9,11) 1.316 -DE/DX = 0.0002 ! ! R12 R(11,12) 1.0746 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0734 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0746 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0734 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.6809 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.7694 -DE/DX = 0.0 ! ! A3 A(2,1,9) 109.6137 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.0066 -DE/DX = 0.0 ! ! A5 A(3,1,9) 110.3145 -DE/DX = 0.0 ! ! A6 A(4,1,9) 111.3675 -DE/DX = 0.0 ! ! A7 A(1,4,5) 108.7743 -DE/DX = 0.0 ! ! A8 A(1,4,6) 109.0029 -DE/DX = 0.0 ! ! A9 A(1,4,7) 111.3707 -DE/DX = 0.0 ! ! A10 A(5,4,6) 107.6802 -DE/DX = 0.0 ! ! A11 A(5,4,7) 109.6083 -DE/DX = 0.0 ! ! A12 A(6,4,7) 110.3161 -DE/DX = 0.0 ! ! A13 A(4,7,8) 115.5326 -DE/DX = 0.0 ! ! A14 A(4,7,14) 124.7547 -DE/DX = 0.0 ! ! A15 A(8,7,14) 119.7047 -DE/DX = 0.0 ! ! A16 A(1,9,10) 115.5413 -DE/DX = 0.0 ! ! A17 A(1,9,11) 124.7468 -DE/DX = 0.0 ! ! A18 A(10,9,11) 119.7044 -DE/DX = 0.0 ! ! A19 A(9,11,12) 121.8082 -DE/DX = 0.0 ! ! A20 A(9,11,13) 121.8584 -DE/DX = 0.0 ! ! A21 A(12,11,13) 116.3332 -DE/DX = 0.0 ! ! A22 A(7,14,15) 121.8112 -DE/DX = 0.0 ! ! A23 A(7,14,16) 121.8582 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.3304 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 64.934 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -177.9158 -DE/DX = 0.0 ! ! D3 D(2,1,4,7) -55.9722 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) -177.9156 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) -60.7654 -DE/DX = 0.0 ! ! D6 D(3,1,4,7) 61.1782 -DE/DX = 0.0 ! ! D7 D(9,1,4,5) -55.9736 -DE/DX = 0.0 ! ! D8 D(9,1,4,6) 61.1766 -DE/DX = 0.0 ! ! D9 D(9,1,4,7) -176.8798 -DE/DX = 0.0 ! ! D10 D(2,1,9,10) -56.5326 -DE/DX = 0.0 ! ! D11 D(2,1,9,11) 124.4747 -DE/DX = 0.0 ! ! D12 D(3,1,9,10) -174.9394 -DE/DX = 0.0 ! ! D13 D(3,1,9,11) 6.0679 -DE/DX = 0.0 ! ! D14 D(4,1,9,10) 63.8793 -DE/DX = 0.0 ! ! D15 D(4,1,9,11) -115.1134 -DE/DX = 0.0 ! ! D16 D(1,4,7,8) 63.8545 -DE/DX = 0.0 ! ! D17 D(1,4,7,14) -115.1097 -DE/DX = 0.0 ! ! D18 D(5,4,7,8) -56.5619 -DE/DX = 0.0 ! ! D19 D(5,4,7,14) 124.4739 -DE/DX = 0.0 ! ! D20 D(6,4,7,8) -174.9656 -DE/DX = 0.0 ! ! D21 D(6,4,7,14) 6.0701 -DE/DX = 0.0 ! ! D22 D(4,7,14,15) -1.0481 -DE/DX = 0.0 ! ! D23 D(4,7,14,16) 179.1239 -DE/DX = 0.0 ! ! D24 D(8,7,14,15) -179.972 -DE/DX = 0.0 ! ! D25 D(8,7,14,16) 0.1999 -DE/DX = 0.0 ! ! D26 D(1,9,11,12) -1.0321 -DE/DX = 0.0 ! ! D27 D(1,9,11,13) 179.1512 -DE/DX = 0.0 ! ! D28 D(10,9,11,12) -179.9857 -DE/DX = 0.0 ! ! D29 D(10,9,11,13) 0.1975 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.103031 2.632591 -0.159253 2 1 0 -2.649021 3.013120 0.752012 3 1 0 -2.678433 3.180542 -0.992157 4 6 0 -2.743150 1.129695 -0.306738 5 1 0 -3.201719 0.578403 0.510041 6 1 0 -3.163101 0.755559 -1.232978 7 6 0 -1.249526 0.917330 -0.285286 8 1 0 -0.756109 1.182408 0.634637 9 6 0 -4.596839 2.837346 -0.104577 10 1 0 -5.095041 2.398062 0.743245 11 6 0 -5.299259 3.481918 -1.011766 12 1 0 -4.837203 3.932780 -1.870798 13 1 0 -6.364400 3.588733 -0.933014 14 6 0 -0.541748 0.462299 -1.297396 15 1 0 -0.998877 0.188246 -2.230472 16 1 0 0.523069 0.341978 -1.235435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086890 0.000000 3 H 1.083635 1.752433 0.000000 4 C 1.552406 2.162661 2.163322 0.000000 5 H 2.162725 2.508361 3.049845 1.086893 0.000000 6 H 2.163272 3.049762 2.484641 1.083631 1.752425 7 C 2.528534 2.725235 2.768315 1.508798 2.135058 8 H 2.870773 2.635982 3.214705 2.199387 2.522173 9 C 1.508767 2.135097 2.141463 2.528459 2.725241 10 H 2.199456 2.522179 3.076343 2.870994 2.636325 11 C 2.504307 3.217833 2.638170 3.544533 3.891783 12 H 2.761745 3.537379 2.449114 3.832575 4.426630 13 H 3.485605 4.120035 3.708971 4.421825 4.598592 14 C 3.544814 3.891961 3.470942 2.504594 3.218036 15 H 3.833046 4.426974 3.648036 2.762167 3.537675 16 H 4.421954 4.598597 4.285586 3.485852 4.120270 6 7 8 9 10 6 H 0.000000 7 C 2.141508 0.000000 8 H 3.076329 1.077026 0.000000 9 C 2.768165 3.863110 4.246937 0.000000 10 H 3.214913 4.247166 4.507321 1.077022 0.000000 11 C 3.470611 4.848218 5.351505 1.316001 2.072803 12 H 3.647488 4.947546 5.522417 2.092197 3.042213 13 H 4.285460 5.806710 6.300862 2.091689 2.416364 14 C 2.638492 1.316195 2.072983 4.848446 5.351997 15 H 2.449633 2.092400 3.042391 4.947979 5.523118 16 H 3.709299 2.091867 2.416565 5.806820 6.301254 11 12 13 14 15 11 C 0.000000 12 H 1.074573 0.000000 13 H 1.073376 1.824866 0.000000 14 C 5.642127 5.551933 6.618961 0.000000 15 H 5.552190 5.374351 6.483483 1.074571 0.000000 16 H 6.618818 6.483060 7.620374 1.073383 1.824843 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 -0.558134 -0.308580 0.539487 2 1 0 -0.425630 -1.176803 1.179769 3 1 0 -0.451701 0.575292 1.157311 4 6 0 0.558012 -0.308634 -0.539485 5 1 0 0.425557 -1.176877 -1.179755 6 1 0 0.451545 0.575211 -1.157335 7 6 0 1.929508 -0.346901 0.088213 8 1 0 2.156654 -1.234989 0.653625 9 6 0 -1.929568 -0.346820 -0.088274 10 1 0 -2.157021 -1.235046 -0.653337 11 6 0 -2.820963 0.617487 -0.002326 12 1 0 -2.629608 1.517912 0.552043 13 1 0 -3.779865 0.546794 -0.479449 14 6 0 2.821162 0.617435 0.002309 15 1 0 2.630076 1.517826 -0.552206 16 1 0 3.779894 0.546768 0.479792 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4141506 1.4222445 1.3776927 ********************************************************************** 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 -- -11.17261 -11.17238 -11.16817 -11.16796 -11.15763 Alpha occ. eigenvalues -- -11.15760 -1.09903 -1.05386 -0.97651 -0.86592 Alpha occ. eigenvalues -- -0.75995 -0.75536 -0.66086 -0.63387 -0.60300 Alpha occ. eigenvalues -- -0.59555 -0.54873 -0.51612 -0.50738 -0.48283 Alpha occ. eigenvalues -- -0.46333 -0.37325 -0.35180 Alpha virt. eigenvalues -- 0.18369 0.19670 0.27885 0.29808 0.30483 Alpha virt. eigenvalues -- 0.30703 0.33672 0.35885 0.36287 0.36854 Alpha virt. eigenvalues -- 0.38329 0.39352 0.43974 0.51378 0.52706 Alpha virt. eigenvalues -- 0.60494 0.60507 0.86231 0.89314 0.93985 Alpha virt. eigenvalues -- 0.94996 0.97508 0.99923 1.01459 1.02003 Alpha virt. eigenvalues -- 1.08624 1.10572 1.12086 1.12153 1.12705 Alpha virt. eigenvalues -- 1.16560 1.19382 1.28794 1.31662 1.34270 Alpha virt. eigenvalues -- 1.36627 1.38631 1.39103 1.41126 1.41349 Alpha virt. eigenvalues -- 1.45481 1.47148 1.62023 1.64194 1.73403 Alpha virt. eigenvalues -- 1.73436 1.79845 1.99838 2.14854 2.23393 Alpha virt. eigenvalues -- 2.53134 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.464934 0.385504 0.389233 0.233673 -0.050085 -0.042655 2 H 0.385504 0.512190 -0.022516 -0.050095 -0.000963 0.003074 3 H 0.389233 -0.022516 0.488009 -0.042649 0.003073 -0.001121 4 C 0.233673 -0.050095 -0.042649 5.464962 0.385501 0.389219 5 H -0.050085 -0.000963 0.003073 0.385501 0.512192 -0.022517 6 H -0.042655 0.003074 -0.001121 0.389219 -0.022517 0.488023 7 C -0.081869 0.000339 0.000414 0.272533 -0.048127 -0.047366 8 H -0.000069 0.001577 0.000191 -0.040309 -0.000489 0.002134 9 C 0.272555 -0.048116 -0.047380 -0.081890 0.000340 0.000412 10 H -0.040283 -0.000490 0.002133 -0.000069 0.001575 0.000191 11 C -0.079836 0.000968 0.001737 0.000821 0.000193 0.000844 12 H -0.001872 0.000058 0.002200 0.000055 0.000004 0.000055 13 H 0.002633 -0.000062 0.000057 -0.000068 0.000000 -0.000009 14 C 0.000818 0.000193 0.000843 -0.079777 0.000968 0.001734 15 H 0.000055 0.000004 0.000054 -0.001868 0.000057 0.002199 16 H -0.000068 0.000000 -0.000009 0.002631 -0.000062 0.000057 7 8 9 10 11 12 1 C -0.081869 -0.000069 0.272555 -0.040283 -0.079836 -0.001872 2 H 0.000339 0.001577 -0.048116 -0.000490 0.000968 0.000058 3 H 0.000414 0.000191 -0.047380 0.002133 0.001737 0.002200 4 C 0.272533 -0.040309 -0.081890 -0.000069 0.000821 0.000055 5 H -0.048127 -0.000489 0.000340 0.001575 0.000193 0.000004 6 H -0.047366 0.002134 0.000412 0.000191 0.000844 0.000055 7 C 5.269517 0.397886 0.004573 -0.000063 -0.000035 -0.000002 8 H 0.397886 0.460061 -0.000063 0.000002 0.000000 0.000000 9 C 0.004573 -0.000063 5.269617 0.397900 0.545254 -0.054745 10 H -0.000063 0.000002 0.397900 0.460022 -0.040740 0.002314 11 C -0.000035 0.000000 0.545254 -0.040740 5.194395 0.399791 12 H -0.000002 0.000000 -0.054745 0.002314 0.399791 0.468185 13 H 0.000001 0.000000 -0.051342 -0.002134 0.396092 -0.021608 14 C 0.545307 -0.040729 -0.000035 0.000000 0.000000 0.000000 15 H -0.054718 0.002312 -0.000002 0.000000 0.000000 0.000000 16 H -0.051325 -0.002131 0.000001 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.002633 0.000818 0.000055 -0.000068 2 H -0.000062 0.000193 0.000004 0.000000 3 H 0.000057 0.000843 0.000054 -0.000009 4 C -0.000068 -0.079777 -0.001868 0.002631 5 H 0.000000 0.000968 0.000057 -0.000062 6 H -0.000009 0.001734 0.002199 0.000057 7 C 0.000001 0.545307 -0.054718 -0.051325 8 H 0.000000 -0.040729 0.002312 -0.002131 9 C -0.051342 -0.000035 -0.000002 0.000001 10 H -0.002134 0.000000 0.000000 0.000000 11 C 0.396092 0.000000 0.000000 0.000000 12 H -0.021608 0.000000 0.000000 0.000000 13 H 0.466472 0.000000 0.000000 0.000000 14 C 0.000000 5.194353 0.399765 0.396072 15 H 0.000000 0.399765 0.468186 -0.021616 16 H 0.000000 0.396072 -0.021616 0.466481 Mulliken atomic charges: 1 1 C -0.452669 2 H 0.218335 3 H 0.225730 4 C -0.452670 5 H 0.218341 6 H 0.225728 7 C -0.207065 8 H 0.219629 9 C -0.207078 10 H 0.219642 11 C -0.419484 12 H 0.205567 13 H 0.209969 14 C -0.419513 15 H 0.205572 16 H 0.209970 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.008604 2 H 0.000000 3 H 0.000000 4 C -0.008602 5 H 0.000000 6 H 0.000000 7 C 0.012563 8 H 0.000000 9 C 0.012564 10 H 0.000000 11 C -0.003949 12 H 0.000000 13 H 0.000000 14 C -0.003971 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 894.8501 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0005 Y= -0.2025 Z= 0.0004 Tot= 0.2025 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.1943 YY= -37.1281 ZZ= -40.7064 XY= 0.0013 XZ= 1.8688 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1847 YY= 1.8815 ZZ= -1.6968 XY= 0.0013 XZ= 1.8688 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0082 YYY= -0.0828 ZZZ= 0.0010 XYY= -0.0012 XXY= 4.7994 XXZ= 0.0034 XZZ= 0.0009 YZZ= -0.7226 YYZ= 0.0002 XYZ= -5.0189 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -986.1833 YYYY= -120.6456 ZZZZ= -94.9127 XXXY= 0.0211 XXXZ= 41.5712 YYYX= 0.0036 YYYZ= -0.0005 ZZZX= 1.2308 ZZZY= -0.0007 XXYY= -185.2138 XXZZ= -198.6909 YYZZ= -33.6498 XXYZ= -0.0010 YYXZ= -1.9385 ZZXY= 0.0008 N-N= 2.133032362334D+02 E-N=-9.647876316590D+02 KE= 2.312833481856D+02 1|1|UNPC-UNK|FOpt|RHF|3-21G|C6H10|PCUSER|18-Feb-2011|0||# opt hf/3-21g geom=connectivity||Title Card Required||0,1|C,-3.1030310907,2.6325907 762,-0.159252556|H,-2.6490206794,3.0131201151,0.7520116408|H,-2.678433 1534,3.1805418323,-0.9921574133|C,-2.7431504839,1.1296946417,-0.306738 2319|H,-3.2017187246,0.5784029346,0.5100409847|H,-3.1631007188,0.75555 87374,-1.2329784505|C,-1.2495262613,0.9173303767,-0.2852862782|H,-0.75 61085298,1.1824077204,0.6346367832|C,-4.5968393226,2.8373460754,-0.104 5767292|H,-5.0950407568,2.3980616886,0.7432446291|C,-5.2992590487,3.48 19183634,-1.0117660995|H,-4.837203291,3.9327798598,-1.870798141|H,-6.3 643999882,3.5887328769,-0.9330138658|C,-0.5417480055,0.4622990407,-1.2 973962278|H,-0.998877095,0.1882458103,-2.2304724445|H,0.5230685598,0.3 419776804,-1.23543513||Version=IA32W-G03RevE.01|State=1-A|HF=-231.6926 023|RMSD=7.657e-009|RMSF=3.906e-005|Thermal=0.|Dipole=-0.0002924,-0.00 76112,0.0792969|PG=C01 [X(C6H10)]||@ IT IS BETTER TO THINK YOU ARE HALF DRY THAN TO KNOW YOU ARE ALL WET. -- SNOOPY Job cpu time: 0 days 0 hours 1 minutes 24.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Fri Feb 18 10:40:05 2011.