Entering Link 1 = C:\G03W\l1.exe PID= 712. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 17-Feb-2009 ****************************************** %chk=chairTSfrozencoordinateinput.chk %mem=250MB %nproc=1 Will use up to 1 processors via shared memory. -------------------------------------------------- # opt=modredundant freq hf/3-21g geom=connectivity -------------------------------------------------- 1/18=120,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C H 1 B1 H 1 B2 2 A1 C 1 B3 2 A2 3 D1 0 C 4 B4 1 A3 2 D2 0 H 5 B5 4 A4 1 D3 0 H 5 B6 4 A5 1 D4 0 H 4 B7 1 A6 5 D5 0 H 1 B8 4 A7 5 D6 0 C 1 B9 4 A8 5 D7 0 C 10 B10 1 A9 4 D8 0 H 10 B11 1 A10 4 D9 0 C 11 B12 10 A11 1 D10 0 H 11 B13 10 A12 1 D11 0 H 13 B14 11 A13 10 D12 0 H 13 B15 11 A14 10 D13 0 Variables: B1 1.07223 B2 1.07404 B3 1.38846 B4 1.38832 B5 1.07397 B6 1.07227 B7 1.07567 B8 3.96033 B9 3.30012 B10 1.38832 B11 1.07397 B12 1.38846 B13 1.07567 B14 1.07223 B15 1.07404 A1 117.42123 A2 121.41632 A3 124.30702 A4 121.15898 A5 121.4045 A6 117.83793 A7 43.52826 A8 42.6069 A9 40.55332 A10 105.89652 A11 124.30702 A12 117.85504 A13 121.41632 A14 121.16245 D1 180. D2 180. D3 0. D4 180. D5 180. D6 -49.55962 D7 -69.22079 D8 -169.85002 D9 -50.20296 D10 77.62518 D11 -102.37482 D12 -180. D13 0. The following ModRedundant input section has been read: B 1 13 2.2000 F B 5 10 2.2000 F Iteration 1 RMS(Cart)= 0.00720287 RMS(Int)= 0.01342604 Iteration 2 RMS(Cart)= 0.00013289 RMS(Int)= 0.01342575 Iteration 3 RMS(Cart)= 0.00000247 RMS(Int)= 0.01342575 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.01342575 Iteration 1 RMS(Cart)= 0.00424776 RMS(Int)= 0.00909371 Iteration 2 RMS(Cart)= 0.00263149 RMS(Int)= 0.01002054 Iteration 3 RMS(Cart)= 0.00171209 RMS(Int)= 0.01152371 Iteration 4 RMS(Cart)= 0.00115742 RMS(Int)= 0.01283247 Iteration 5 RMS(Cart)= 0.00080132 RMS(Int)= 0.01383226 Iteration 6 RMS(Cart)= 0.00056167 RMS(Int)= 0.01456282 Iteration 7 RMS(Cart)= 0.00039577 RMS(Int)= 0.01508661 Iteration 8 RMS(Cart)= 0.00027931 RMS(Int)= 0.01545863 Iteration 9 RMS(Cart)= 0.00019709 RMS(Int)= 0.01572150 Iteration 10 RMS(Cart)= 0.00013896 RMS(Int)= 0.01590668 Iteration 11 RMS(Cart)= 0.00009787 RMS(Int)= 0.01603690 Iteration 12 RMS(Cart)= 0.00006886 RMS(Int)= 0.01612835 Iteration 13 RMS(Cart)= 0.00004841 RMS(Int)= 0.01619253 Iteration 14 RMS(Cart)= 0.00003401 RMS(Int)= 0.01623755 Iteration 15 RMS(Cart)= 0.00002388 RMS(Int)= 0.01626912 Iteration 16 RMS(Cart)= 0.00001676 RMS(Int)= 0.01629126 Iteration 17 RMS(Cart)= 0.00001176 RMS(Int)= 0.01630677 Iteration 18 RMS(Cart)= 0.00000825 RMS(Int)= 0.01631765 Iteration 19 RMS(Cart)= 0.00000578 RMS(Int)= 0.01632527 Iteration 20 RMS(Cart)= 0.00000405 RMS(Int)= 0.01633061 Iteration 21 RMS(Cart)= 0.00000284 RMS(Int)= 0.01633435 Iteration 22 RMS(Cart)= 0.00000199 RMS(Int)= 0.01633698 Iteration 23 RMS(Cart)= 0.00000140 RMS(Int)= 0.01633881 Iteration 24 RMS(Cart)= 0.00000098 RMS(Int)= 0.01634010 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.078 estimate D2E/DX2 ! ! R2 R(1,3) 1.074 estimate D2E/DX2 ! ! R3 R(1,4) 1.3843 estimate D2E/DX2 ! ! R4 R(1,11) 2.4177 estimate D2E/DX2 ! ! R5 R(1,13) 2.2 Frozen ! ! R6 R(1,14) 2.6046 estimate D2E/DX2 ! ! R7 R(1,15) 2.2918 estimate D2E/DX2 ! ! R8 R(2,13) 2.3223 estimate D2E/DX2 ! ! R9 R(3,11) 2.6523 estimate D2E/DX2 ! ! R10 R(4,5) 1.3792 estimate D2E/DX2 ! ! R11 R(4,8) 1.0741 estimate D2E/DX2 ! ! R12 R(4,10) 2.4874 estimate D2E/DX2 ! ! R13 R(4,11) 2.2128 estimate D2E/DX2 ! ! R14 R(4,12) 2.7036 estimate D2E/DX2 ! ! R15 R(4,13) 2.3962 estimate D2E/DX2 ! ! R16 R(4,14) 2.734 estimate D2E/DX2 ! ! R17 R(4,16) 2.644 estimate D2E/DX2 ! ! R18 R(5,6) 1.0569 estimate D2E/DX2 ! ! R19 R(5,7) 1.0631 estimate D2E/DX2 ! ! R20 R(5,9) 2.3053 estimate D2E/DX2 ! ! R21 R(5,10) 2.2 Frozen ! ! R22 R(5,11) 2.449 estimate D2E/DX2 ! ! R23 R(5,12) 2.6214 estimate D2E/DX2 ! ! R24 R(5,14) 2.7314 estimate D2E/DX2 ! ! R25 R(6,10) 2.6074 estimate D2E/DX2 ! ! R26 R(6,11) 2.6557 estimate D2E/DX2 ! ! R27 R(7,10) 2.289 estimate D2E/DX2 ! ! R28 R(8,11) 2.7469 estimate D2E/DX2 ! ! R29 R(8,13) 2.5974 estimate D2E/DX2 ! ! R30 R(9,10) 1.0627 estimate D2E/DX2 ! ! R31 R(10,11) 1.3798 estimate D2E/DX2 ! ! R32 R(10,12) 1.0562 estimate D2E/DX2 ! ! R33 R(11,13) 1.3847 estimate D2E/DX2 ! ! R34 R(11,14) 1.0738 estimate D2E/DX2 ! ! R35 R(13,15) 1.0777 estimate D2E/DX2 ! ! R36 R(13,16) 1.0739 estimate D2E/DX2 ! ! A1 A(2,1,3) 117.0836 estimate D2E/DX2 ! ! A2 A(2,1,4) 122.0946 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.8076 estimate D2E/DX2 ! ! A4 A(1,4,5) 124.4135 estimate D2E/DX2 ! ! A5 A(1,4,8) 117.5804 estimate D2E/DX2 ! ! A6 A(5,4,8) 118.0055 estimate D2E/DX2 ! ! A7 A(4,5,6) 121.7891 estimate D2E/DX2 ! ! A8 A(4,5,7) 120.4969 estimate D2E/DX2 ! ! A9 A(6,5,7) 117.5598 estimate D2E/DX2 ! ! A10 A(9,10,11) 120.4748 estimate D2E/DX2 ! ! A11 A(9,10,12) 117.684 estimate D2E/DX2 ! ! A12 A(11,10,12) 121.6846 estimate D2E/DX2 ! ! A13 A(10,11,13) 124.5224 estimate D2E/DX2 ! ! A14 A(10,11,14) 117.8389 estimate D2E/DX2 ! ! A15 A(13,11,14) 117.6382 estimate D2E/DX2 ! ! A16 A(11,13,15) 122.1215 estimate D2E/DX2 ! ! A17 A(11,13,16) 120.7831 estimate D2E/DX2 ! ! A18 A(15,13,16) 117.0807 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 178.42 estimate D2E/DX2 ! ! D2 D(2,1,4,8) -1.2782 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -0.1669 estimate D2E/DX2 ! ! D4 D(3,1,4,8) -179.8651 estimate D2E/DX2 ! ! D5 D(1,4,5,6) 2.3727 estimate D2E/DX2 ! ! D6 D(1,4,5,7) 177.7472 estimate D2E/DX2 ! ! D7 D(8,4,5,6) -177.9303 estimate D2E/DX2 ! ! D8 D(8,4,5,7) -2.5558 estimate D2E/DX2 ! ! D9 D(9,10,11,13) 177.7506 estimate D2E/DX2 ! ! D10 D(9,10,11,14) -2.5254 estimate D2E/DX2 ! ! D11 D(12,10,11,13) 2.4054 estimate D2E/DX2 ! ! D12 D(12,10,11,14) -177.8706 estimate D2E/DX2 ! ! D13 D(10,11,13,15) 178.39 estimate D2E/DX2 ! ! D14 D(10,11,13,16) -0.1718 estimate D2E/DX2 ! ! D15 D(14,11,13,15) -1.3345 estimate D2E/DX2 ! ! D16 D(14,11,13,16) -179.8963 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 80 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.014657 -0.011255 0.003628 2 1 0 -0.016314 -0.005464 1.081568 3 1 0 0.942279 -0.007838 -0.483896 4 6 0 -1.186053 0.005281 -0.733755 5 6 0 -1.239413 0.030227 -2.111715 6 1 0 -0.364144 0.001236 -2.703412 7 1 0 -2.174979 0.005896 -2.615912 8 1 0 -2.114113 0.003155 -0.193051 9 1 0 -1.535303 -2.082291 -2.985936 10 6 0 -1.670367 -2.119688 -1.932536 11 6 0 -0.581029 -2.093894 -1.085979 12 1 0 -2.660026 -2.103664 -1.563812 13 6 0 -0.661286 -2.093603 0.296367 14 1 0 0.397354 -2.077126 -1.528132 15 1 0 0.216654 -2.098551 0.921318 16 1 0 -1.613989 -2.111521 0.791578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077957 0.000000 3 H 1.073973 1.835642 0.000000 4 C 1.384260 2.159584 2.142988 0.000000 5 C 2.444672 3.419693 2.722319 1.379218 0.000000 6 H 2.729535 3.800934 2.575475 2.134268 1.056902 7 H 3.395478 4.281509 3.776636 2.126144 1.063057 8 H 2.108698 2.454688 3.070219 1.074087 2.108816 9 H 3.941960 4.813016 4.086805 3.090672 2.305329 10 C 3.306901 4.036169 3.658468 2.487394 2.199991 11 C 2.417728 3.062467 2.652282 2.212838 2.448978 12 H 3.719277 4.288320 4.305265 2.703561 2.621417 13 C 2.200000 2.322253 2.744203 2.396215 3.262475 14 H 2.604585 3.357594 2.381035 2.733977 2.731394 15 H 2.291826 2.112100 2.621496 3.022079 3.981346 16 H 2.754968 2.659349 3.547792 2.643979 3.627189 6 7 8 9 10 6 H 0.000000 7 H 1.812954 0.000000 8 H 3.060116 2.423627 0.000000 9 H 2.406765 2.215091 3.533315 0.000000 10 C 2.607449 2.289049 2.780141 1.062682 0.000000 11 C 2.655692 3.048031 2.746868 2.126172 1.379848 12 H 3.316681 2.406747 2.572099 1.813256 1.056239 13 C 3.670874 3.896220 2.597428 3.396696 2.446820 14 H 2.506143 3.484128 3.523844 2.420823 2.107326 15 H 4.229078 4.760315 3.330385 4.282084 3.421370 16 H 4.270927 4.050821 2.385681 3.778447 2.724710 11 12 13 14 15 11 C 0.000000 12 H 2.133225 0.000000 13 C 1.384674 2.730444 0.000000 14 H 1.073784 3.057703 2.109451 0.000000 15 H 2.159991 3.801471 1.077667 2.456199 0.000000 16 H 2.143021 2.577230 1.073871 3.070462 1.835281 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 1.307707 0.975810 -0.218982 2 1 0 2.258528 0.844920 0.271729 3 1 0 1.322167 1.116493 -1.283603 4 6 0 0.114339 0.993013 0.482269 5 6 0 -1.124429 1.187938 -0.091928 6 1 0 -1.242273 1.303317 -1.135883 7 1 0 -2.005625 1.153833 0.501722 8 1 0 0.160311 0.849153 1.545685 9 1 0 -2.193565 -0.813602 -0.498532 10 6 0 -1.329627 -0.994626 0.093189 11 6 0 -0.074820 -0.990277 -0.480764 12 1 0 -1.462634 -1.103627 1.135335 13 6 0 1.107684 -1.171356 0.216528 14 1 0 -0.009353 -0.840443 -1.542026 15 1 0 2.066448 -1.186042 -0.275327 16 1 0 1.100872 -1.327017 1.279035 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5956820 4.3823380 2.6765602 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 236.5768275526 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) = -231.494230631 A.U. after 14 cycles Convg = 0.4935D-08 -V/T = 1.9997 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 -- -11.17545 -11.17204 -11.16170 -11.15915 -11.15661 Alpha occ. eigenvalues -- -11.15577 -1.12484 -1.02258 -0.96436 -0.87196 Alpha occ. eigenvalues -- -0.77231 -0.76682 -0.65138 -0.63781 -0.61651 Alpha occ. eigenvalues -- -0.59493 -0.55337 -0.52206 -0.51252 -0.50407 Alpha occ. eigenvalues -- -0.49367 -0.27509 -0.25388 Alpha virt. eigenvalues -- 0.12130 0.20052 0.26018 0.26225 0.27027 Alpha virt. eigenvalues -- 0.30471 0.31753 0.33648 0.36795 0.37469 Alpha virt. eigenvalues -- 0.38503 0.38630 0.44502 0.52703 0.55190 Alpha virt. eigenvalues -- 0.57098 0.62444 0.86588 0.88836 0.92833 Alpha virt. eigenvalues -- 0.93460 0.97071 1.02562 1.03527 1.07125 Alpha virt. eigenvalues -- 1.07481 1.08604 1.08905 1.16208 1.18206 Alpha virt. eigenvalues -- 1.25637 1.29778 1.29989 1.33473 1.35615 Alpha virt. eigenvalues -- 1.35944 1.39194 1.41213 1.42446 1.43245 Alpha virt. eigenvalues -- 1.48702 1.54202 1.58273 1.66293 1.79860 Alpha virt. eigenvalues -- 1.83708 1.85174 2.11258 2.20838 2.40165 Alpha virt. eigenvalues -- 2.52576 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.404948 0.395434 0.396772 0.482309 -0.093884 0.001772 2 H 0.395434 0.449463 -0.019923 -0.045053 0.002407 0.000004 3 H 0.396772 -0.019923 0.456967 -0.053775 0.001876 0.001399 4 C 0.482309 -0.045053 -0.053775 5.552022 0.498247 -0.053853 5 C -0.093884 0.002407 0.001876 0.498247 5.398891 0.401887 6 H 0.001772 0.000004 0.001399 -0.053853 0.401887 0.462372 7 H 0.002784 -0.000045 0.000013 -0.049646 0.398153 -0.020819 8 H -0.039618 -0.001249 0.001881 0.408185 -0.036866 0.001888 9 H 0.000051 0.000000 0.000000 0.000414 -0.010004 -0.000256 10 C -0.017863 0.000048 0.000462 -0.092205 -0.000477 -0.007920 11 C -0.109836 0.000144 0.000131 -0.263696 -0.098921 -0.000320 12 H 0.000416 0.000000 -0.000001 0.000188 -0.007227 0.000393 13 C 0.013323 -0.012083 -0.004108 -0.116393 -0.021798 0.000524 14 H -0.000224 0.000173 0.000609 -0.001897 0.000997 0.000521 15 H -0.012783 -0.003405 0.000147 -0.000415 0.000092 -0.000001 16 H -0.003969 0.000181 0.000163 0.000186 0.000539 -0.000003 7 8 9 10 11 12 1 C 0.002784 -0.039618 0.000051 -0.017863 -0.109836 0.000416 2 H -0.000045 -0.001249 0.000000 0.000048 0.000144 0.000000 3 H 0.000013 0.001881 0.000000 0.000462 0.000131 -0.000001 4 C -0.049646 0.408185 0.000414 -0.092205 -0.263696 0.000188 5 C 0.398153 -0.036866 -0.010004 -0.000477 -0.098921 -0.007227 6 H -0.020819 0.001888 -0.000256 -0.007920 -0.000320 0.000393 7 H 0.455090 -0.001602 -0.002984 -0.010055 -0.000039 -0.000304 8 H -0.001602 0.441385 0.000077 0.001217 -0.001678 0.000523 9 H -0.002984 0.000077 0.454442 0.397841 -0.049874 -0.020733 10 C -0.010055 0.001217 0.397841 5.383896 0.496615 0.401158 11 C -0.000039 -0.001678 -0.049874 0.496615 5.552424 -0.053685 12 H -0.000304 0.000523 -0.020733 0.401158 -0.053685 0.460339 13 C 0.000087 -0.000290 0.002755 -0.092699 0.484537 0.001791 14 H 0.000102 0.000124 -0.001564 -0.037586 0.408122 0.001903 15 H 0.000000 0.000188 -0.000045 0.002388 -0.045164 0.000003 16 H 0.000000 0.000511 0.000013 0.001768 -0.053964 0.001409 13 14 15 16 1 C 0.013323 -0.000224 -0.012783 -0.003969 2 H -0.012083 0.000173 -0.003405 0.000181 3 H -0.004108 0.000609 0.000147 0.000163 4 C -0.116393 -0.001897 -0.000415 0.000186 5 C -0.021798 0.000997 0.000092 0.000539 6 H 0.000524 0.000521 -0.000001 -0.000003 7 H 0.000087 0.000102 0.000000 0.000000 8 H -0.000290 0.000124 0.000188 0.000511 9 H 0.002755 -0.001564 -0.000045 0.000013 10 C -0.092699 -0.037586 0.002388 0.001768 11 C 0.484537 0.408122 -0.045164 -0.053964 12 H 0.001791 0.001903 0.000003 0.001409 13 C 5.416447 -0.039409 0.396186 0.397381 14 H -0.039409 0.442271 -0.001232 0.001887 15 H 0.396186 -0.001232 0.450926 -0.019871 16 H 0.397381 0.001887 -0.019871 0.458143 Mulliken atomic charges: 1 1 C -0.419633 2 H 0.233903 3 H 0.217389 4 C -0.264617 5 C -0.433914 6 H 0.212413 7 H 0.229266 8 H 0.225322 9 H 0.229869 10 C -0.426589 11 C -0.264796 12 H 0.213827 13 C -0.426252 14 H 0.225201 15 H 0.232987 16 H 0.215623 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.031659 2 H 0.000000 3 H 0.000000 4 C -0.039295 5 C 0.007765 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.017107 11 C -0.039594 12 H 0.000000 13 C 0.022358 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 542.8553 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3034 Y= -0.0216 Z= -0.0023 Tot= 0.3042 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.2156 YY= -48.4439 ZZ= -35.7730 XY= -0.8945 XZ= -0.2059 YZ= -2.2226 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.5952 YY= -8.6331 ZZ= 4.0379 XY= -0.8945 XZ= -0.2059 YZ= -2.2226 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.3323 YYY= -0.2636 ZZZ= 0.0119 XYY= 0.8321 XXY= 0.0711 XXZ= -0.0063 XZZ= -0.1759 YZZ= 0.0355 YYZ= 0.1248 XYZ= -0.0113 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -307.4452 YYYY= -364.5555 ZZZZ= -91.5707 XXXY= -4.3923 XXXZ= -0.2159 YYYX= -2.9259 YYYZ= -9.3129 ZZZX= -0.4638 ZZZY= -5.0878 XXYY= -115.4508 XXZZ= -68.9283 YYZZ= -68.0301 XXYZ= -1.0425 YYXZ= -0.6863 ZZXY= -0.4241 N-N= 2.365768275526D+02 E-N=-1.011469612347D+03 KE= 2.315652349158D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.036809979 0.002463744 0.004040603 2 1 -0.001622479 0.015580967 -0.006381704 3 1 -0.000254772 -0.000730448 0.001345820 4 6 0.008174662 0.141779208 -0.003089193 5 6 -0.019728641 -0.007926496 0.037474233 6 1 0.010143151 0.004539720 -0.006794607 7 1 -0.005442890 0.016739347 -0.003400818 8 1 0.000227956 -0.000856025 -0.001059893 9 1 0.000297224 -0.016113880 -0.006852220 10 6 0.043485495 0.010277029 0.008427521 11 6 -0.007630337 -0.142756573 0.003480303 12 1 -0.012045494 -0.004216128 0.004491435 13 6 0.024625066 -0.004066229 -0.026928404 14 1 -0.000701289 0.000792363 -0.000241116 15 1 -0.003946418 -0.016517693 -0.005208092 16 1 0.001228745 0.001011095 0.000696134 ------------------------------------------------------------------- Cartesian Forces: Max 0.142756573 RMS 0.031907381 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.043274989 RMS 0.013981342 Search for a local minimum. Step number 1 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.01777 0.01854 0.01944 0.01978 0.02008 Eigenvalues --- 0.02026 0.02138 0.02481 0.02540 0.02553 Eigenvalues --- 0.02598 0.02606 0.02875 0.03276 0.08053 Eigenvalues --- 0.11035 0.12403 0.12562 0.13407 0.14276 Eigenvalues --- 0.14821 0.15188 0.15515 0.15616 0.15707 Eigenvalues --- 0.18528 0.29447 0.31696 0.33800 0.33946 Eigenvalues --- 0.34458 0.34875 0.35710 0.35870 0.36510 Eigenvalues --- 0.36837 0.40025 0.42631 0.45998 0.46160 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.04680154D-02. Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.405 Iteration 1 RMS(Cart)= 0.03015591 RMS(Int)= 0.00081409 Iteration 2 RMS(Cart)= 0.00083281 RMS(Int)= 0.00053854 Iteration 3 RMS(Cart)= 0.00000127 RMS(Int)= 0.00053854 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00053854 Iteration 1 RMS(Cart)= 0.00004338 RMS(Int)= 0.00006448 Iteration 2 RMS(Cart)= 0.00002395 RMS(Int)= 0.00007114 Iteration 3 RMS(Cart)= 0.00001392 RMS(Int)= 0.00008156 Iteration 4 RMS(Cart)= 0.00000860 RMS(Int)= 0.00009042 Iteration 5 RMS(Cart)= 0.00000562 RMS(Int)= 0.00009709 Iteration 6 RMS(Cart)= 0.00000382 RMS(Int)= 0.00010192 Iteration 7 RMS(Cart)= 0.00000266 RMS(Int)= 0.00010537 Iteration 8 RMS(Cart)= 0.00000187 RMS(Int)= 0.00010781 Iteration 9 RMS(Cart)= 0.00000132 RMS(Int)= 0.00010954 Iteration 10 RMS(Cart)= 0.00000093 RMS(Int)= 0.00011075 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03704 -0.00916 0.00000 -0.00903 -0.00947 2.02757 R2 2.02951 -0.00141 0.00000 -0.00190 -0.00164 2.02787 R3 2.61587 -0.04327 0.00000 -0.03186 -0.03134 2.58453 R4 4.56884 0.01625 0.00000 0.06989 0.06972 4.63857 R5 4.15740 -0.00755 0.00000 0.00000 0.00000 4.15740 R6 4.92195 0.01583 0.00000 0.05640 0.05648 4.97843 R7 4.33092 0.00904 0.00000 0.04225 0.04353 4.37446 R8 4.38842 0.00837 0.00000 0.04102 0.04225 4.43067 R9 5.01209 0.00138 0.00000 0.01362 0.01296 5.02505 R10 2.60634 -0.03266 0.00000 -0.02505 -0.02470 2.58164 R11 2.02973 -0.01658 0.00000 -0.01538 -0.01521 2.01452 R12 4.70049 0.00974 0.00000 0.05089 0.05054 4.75104 R13 4.18166 0.04166 0.00000 0.13136 0.13038 4.31203 R14 5.10899 0.00558 0.00000 0.02677 0.02644 5.13543 R15 4.52819 0.01734 0.00000 0.07285 0.07268 4.60087 R16 5.16647 0.01401 0.00000 0.07306 0.07276 5.23923 R17 4.99640 0.00170 0.00000 0.01569 0.01503 5.01142 R18 1.99726 0.01313 0.00000 0.01061 0.01085 2.00810 R19 2.00889 0.00203 0.00000 0.00263 0.00250 2.01139 R20 4.35644 0.01198 0.00000 0.03800 0.03839 4.39483 R21 4.15738 0.00180 0.00000 0.00000 0.00002 4.15740 R22 4.62790 0.01098 0.00000 0.05105 0.05080 4.67870 R23 4.95376 -0.00564 0.00000 -0.01691 -0.01718 4.93658 R24 5.16159 0.00257 0.00000 0.01888 0.01870 5.18029 R25 4.92736 -0.00607 0.00000 -0.01761 -0.01785 4.90951 R26 5.01853 0.00603 0.00000 0.02601 0.02573 5.04426 R27 4.32568 0.01270 0.00000 0.04048 0.04086 4.36654 R28 5.19083 0.01449 0.00000 0.07809 0.07777 5.26860 R29 4.90843 0.01684 0.00000 0.06177 0.06184 4.97027 R30 2.00818 0.00234 0.00000 0.00293 0.00279 2.01097 R31 2.60753 -0.03360 0.00000 -0.02600 -0.02569 2.58184 R32 1.99600 0.01381 0.00000 0.01111 0.01138 2.00739 R33 2.61665 -0.04323 0.00000 -0.03191 -0.03141 2.58524 R34 2.02916 -0.01650 0.00000 -0.01552 -0.01529 2.01387 R35 2.03650 -0.00904 0.00000 -0.00880 -0.00923 2.02726 R36 2.02932 -0.00150 0.00000 -0.00206 -0.00179 2.02753 A1 2.04349 0.00243 0.00000 0.00553 0.00548 2.04897 A2 2.13095 -0.00593 0.00000 -0.01051 -0.01106 2.11989 A3 2.10849 0.00339 0.00000 0.00470 0.00524 2.11373 A4 2.17142 0.01202 0.00000 0.01529 0.01509 2.18651 A5 2.05217 -0.01318 0.00000 -0.01753 -0.01842 2.03375 A6 2.05958 0.00124 0.00000 0.00254 0.00166 2.06125 A7 2.12562 -0.00264 0.00000 -0.00421 -0.00424 2.12138 A8 2.10307 0.00017 0.00000 0.00193 0.00154 2.10461 A9 2.05180 0.00304 0.00000 0.00503 0.00475 2.05656 A10 2.10268 0.00014 0.00000 0.00237 0.00196 2.10464 A11 2.05397 0.00277 0.00000 0.00484 0.00456 2.05854 A12 2.12380 -0.00235 0.00000 -0.00454 -0.00450 2.11930 A13 2.17333 0.01268 0.00000 0.01644 0.01618 2.18950 A14 2.05668 0.00024 0.00000 -0.00058 -0.00139 2.05528 A15 2.05317 -0.01285 0.00000 -0.01558 -0.01656 2.03661 A16 2.13142 -0.00633 0.00000 -0.01102 -0.01158 2.11984 A17 2.10806 0.00358 0.00000 0.00490 0.00544 2.11350 A18 2.04344 0.00264 0.00000 0.00585 0.00582 2.04926 D1 3.11402 0.00234 0.00000 0.00890 0.01011 3.12413 D2 -0.02231 -0.01626 0.00000 -0.05950 -0.05878 -0.08109 D3 -0.00291 0.00775 0.00000 0.02284 0.02354 0.02063 D4 -3.13924 -0.01085 0.00000 -0.04557 -0.04535 3.09860 D5 0.04141 -0.01363 0.00000 -0.04731 -0.04828 -0.00687 D6 3.10227 -0.00505 0.00000 -0.00593 -0.00684 3.09544 D7 -3.10547 0.00501 0.00000 0.02131 0.02155 -3.08392 D8 -0.04461 0.01358 0.00000 0.06269 0.06299 0.01838 D9 3.10233 -0.00486 0.00000 -0.00616 -0.00701 3.09532 D10 -0.04408 0.01381 0.00000 0.06413 0.06435 0.02028 D11 0.04198 -0.01328 0.00000 -0.04582 -0.04678 -0.00480 D12 -3.10443 0.00540 0.00000 0.02447 0.02459 -3.07984 D13 3.11349 0.00214 0.00000 0.00792 0.00920 3.12270 D14 -0.00300 0.00732 0.00000 0.02126 0.02199 0.01899 D15 -0.02329 -0.01653 0.00000 -0.06228 -0.06152 -0.08481 D16 -3.13978 -0.01135 0.00000 -0.04893 -0.04873 3.09467 Item Value Threshold Converged? Maximum Force 0.043044 0.000450 NO RMS Force 0.014117 0.000300 NO Maximum Displacement 0.102691 0.001800 NO RMS Displacement 0.030685 0.001200 NO Predicted change in Energy=-2.600455D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.041678 -0.003050 0.008694 2 1 0 -0.070656 0.024971 1.080881 3 1 0 0.923886 -0.033052 -0.458573 4 6 0 -1.186806 0.042069 -0.737748 5 6 0 -1.239782 0.030892 -2.102819 6 1 0 -0.357106 -0.009281 -2.693139 7 1 0 -2.176393 0.026516 -2.608437 8 1 0 -2.106839 0.028951 -0.199412 9 1 0 -1.527590 -2.102433 -2.983003 10 6 0 -1.662607 -2.120973 -1.927608 11 6 0 -0.584179 -2.130563 -1.088830 12 1 0 -2.655988 -2.094081 -1.552277 13 6 0 -0.641600 -2.102506 0.277728 14 1 0 0.386388 -2.099759 -1.527863 15 1 0 0.248361 -2.129550 0.876142 16 1 0 -1.582796 -2.087253 0.792585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072945 0.000000 3 H 1.073103 1.833684 0.000000 4 C 1.367673 2.133892 2.130399 0.000000 5 C 2.427981 3.391584 2.718289 1.366145 0.000000 6 H 2.720190 3.785031 2.575809 2.124758 1.062643 7 H 3.377463 4.247964 3.773221 2.116366 1.064382 8 H 2.075867 2.405246 3.042417 1.066039 2.091591 9 H 3.945325 4.812864 4.082256 3.123490 2.325646 10 C 3.295796 4.023729 3.634201 2.514141 2.200000 11 C 2.454624 3.101239 2.659142 2.281830 2.475859 12 H 3.693733 4.255332 4.273117 2.717552 2.612325 13 C 2.200000 2.344608 2.697317 2.434674 3.252109 14 H 2.634470 3.395425 2.388213 2.772480 2.741291 15 H 2.314863 2.187614 2.575480 3.062723 3.969419 16 H 2.708031 2.613651 3.473987 2.651930 3.603825 6 7 8 9 10 6 H 0.000000 7 H 1.821610 0.000000 8 H 3.046589 2.410030 0.000000 9 H 2.415644 2.256915 3.553408 0.000000 10 C 2.598001 2.310673 2.793954 1.064158 0.000000 11 C 2.669308 3.081776 2.788021 2.116296 1.366253 12 H 3.306481 2.417108 2.576640 1.822177 1.062263 13 C 3.645350 3.901060 2.630152 3.378956 2.430289 14 H 2.506142 3.500933 3.537283 2.404319 2.087732 15 H 4.195462 4.761338 3.370892 4.248263 3.393064 16 H 4.239169 4.048126 2.395203 3.776022 2.721572 11 12 13 14 15 11 C 0.000000 12 H 2.123325 0.000000 13 C 1.368051 2.721535 0.000000 14 H 1.065692 3.042479 2.077721 0.000000 15 H 2.134066 3.785991 1.072782 2.408148 0.000000 16 H 2.130454 2.578792 1.072922 3.043406 1.833551 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 1.320234 0.949081 -0.220555 2 1 0 2.253888 0.833448 0.295322 3 1 0 1.353390 1.025744 -1.290403 4 6 0 0.136248 1.039907 0.458015 5 6 0 -1.091752 1.207244 -0.116761 6 1 0 -1.206386 1.286322 -1.170238 7 1 0 -1.971719 1.226763 0.481724 8 1 0 0.182645 0.913232 1.515484 9 1 0 -2.205867 -0.801641 -0.479743 10 6 0 -1.340645 -0.966033 0.117582 11 6 0 -0.102828 -1.036986 -0.456372 12 1 0 -1.467974 -1.034877 1.169937 13 6 0 1.076928 -1.192891 0.218486 14 1 0 -0.036629 -0.903628 -1.511612 15 1 0 2.013979 -1.257962 -0.299743 16 1 0 1.095565 -1.289340 1.286902 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5385739 4.4238620 2.6613469 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 236.7734185851 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) = -231.519513198 A.U. after 13 cycles Convg = 0.5111D-08 -V/T = 1.9993 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.022379137 -0.006427538 0.007879804 2 1 0.000306813 0.013811172 -0.002211199 3 1 0.000754734 0.001627158 0.001523138 4 6 0.000610834 0.119962641 -0.000728985 5 6 -0.016702640 -0.012768554 0.021221277 6 1 0.005946811 0.005354578 -0.005204263 7 1 -0.003835615 0.015719698 -0.003868500 8 1 -0.006800999 0.002049127 0.001311489 9 1 -0.000948204 -0.015083187 -0.005678830 10 6 0.027616264 0.015051451 0.001547874 11 6 -0.000757323 -0.120741979 -0.000846095 12 1 -0.008117227 -0.004985975 0.001836918 13 6 0.019787986 0.004791613 -0.012897144 14 1 0.005567426 -0.002176654 -0.004294043 15 1 -0.001807988 -0.014796013 -0.001177500 16 1 0.000758263 -0.001387539 0.001586061 ------------------------------------------------------------------- Cartesian Forces: Max 0.120741979 RMS 0.026339052 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.030036436 RMS 0.009507842 Search for a local minimum. Step number 2 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 9.72D-01 RLast= 3.04D-01 DXMaxT set to 4.24D-01 Maximum step size ( 0.424) exceeded in linear search. -- Step size scaled by 0.707 Quartic linear search produced a step of 1.41472. Iteration 1 RMS(Cart)= 0.04351909 RMS(Int)= 0.00227417 Iteration 2 RMS(Cart)= 0.00146764 RMS(Int)= 0.00191501 Iteration 3 RMS(Cart)= 0.00000728 RMS(Int)= 0.00191501 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00191501 Iteration 1 RMS(Cart)= 0.00010267 RMS(Int)= 0.00022175 Iteration 2 RMS(Cart)= 0.00006442 RMS(Int)= 0.00024394 Iteration 3 RMS(Cart)= 0.00004266 RMS(Int)= 0.00028077 Iteration 4 RMS(Cart)= 0.00002927 RMS(Int)= 0.00031341 Iteration 5 RMS(Cart)= 0.00002048 RMS(Int)= 0.00033868 Iteration 6 RMS(Cart)= 0.00001445 RMS(Int)= 0.00035735 Iteration 7 RMS(Cart)= 0.00001023 RMS(Int)= 0.00037086 Iteration 8 RMS(Cart)= 0.00000725 RMS(Int)= 0.00038054 Iteration 9 RMS(Cart)= 0.00000513 RMS(Int)= 0.00038743 Iteration 10 RMS(Cart)= 0.00000363 RMS(Int)= 0.00039231 Iteration 11 RMS(Cart)= 0.00000257 RMS(Int)= 0.00039577 Iteration 12 RMS(Cart)= 0.00000181 RMS(Int)= 0.00039821 Iteration 13 RMS(Cart)= 0.00000128 RMS(Int)= 0.00039994 Iteration 14 RMS(Cart)= 0.00000090 RMS(Int)= 0.00040116 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02757 -0.00425 -0.01340 0.00000 -0.01504 2.01253 R2 2.02787 -0.00060 -0.00233 0.00000 -0.00142 2.02645 R3 2.58453 -0.02091 -0.04434 0.00000 -0.04206 2.54246 R4 4.63857 0.01251 0.09864 0.00000 0.09768 4.73625 R5 4.15740 -0.00978 0.00000 0.00000 0.00000 4.15740 R6 4.97843 0.01390 0.07990 0.00000 0.07998 5.05841 R7 4.37446 0.00730 0.06159 0.00000 0.06608 4.44054 R8 4.43067 0.00666 0.05977 0.00000 0.06403 4.49470 R9 5.02505 0.00149 0.01834 0.00000 0.01574 5.04079 R10 2.58164 -0.01616 -0.03495 0.00000 -0.03343 2.54821 R11 2.01452 -0.00847 -0.02152 0.00000 -0.02088 1.99364 R12 4.75104 0.00838 0.07150 0.00000 0.07017 4.82121 R13 4.31203 0.03004 0.18444 0.00000 0.18091 4.49294 R14 5.13543 0.00507 0.03741 0.00000 0.03598 5.17141 R15 4.60087 0.01348 0.10282 0.00000 0.10183 4.70270 R16 5.23923 0.01415 0.10294 0.00000 0.10197 5.34120 R17 5.01142 0.00187 0.02126 0.00000 0.01865 5.03007 R18 2.00810 0.00851 0.01535 0.00000 0.01619 2.02430 R19 2.01139 0.00155 0.00354 0.00000 0.00305 2.01444 R20 4.39483 0.01014 0.05431 0.00000 0.05572 4.45055 R21 4.15740 -0.00098 0.00002 0.00000 0.00000 4.15740 R22 4.67870 0.00911 0.07186 0.00000 0.07090 4.74959 R23 4.93658 -0.00491 -0.02431 0.00000 -0.02516 4.91142 R24 5.18029 0.00342 0.02646 0.00000 0.02574 5.20603 R25 4.90951 -0.00517 -0.02526 0.00000 -0.02603 4.88348 R26 5.04426 0.00524 0.03640 0.00000 0.03520 5.07947 R27 4.36654 0.01085 0.05781 0.00000 0.05919 4.42573 R28 5.26860 0.01487 0.11002 0.00000 0.10892 5.37751 R29 4.97027 0.01507 0.08748 0.00000 0.08753 5.05780 R30 2.01097 0.00176 0.00395 0.00000 0.00343 2.01440 R31 2.58184 -0.01670 -0.03635 0.00000 -0.03493 2.54691 R32 2.00739 0.00894 0.01611 0.00000 0.01709 2.02448 R33 2.58524 -0.02104 -0.04444 0.00000 -0.04226 2.54299 R34 2.01387 -0.00843 -0.02163 0.00000 -0.02081 1.99306 R35 2.02726 -0.00424 -0.01306 0.00000 -0.01469 2.01257 R36 2.02753 -0.00067 -0.00254 0.00000 -0.00160 2.02593 A1 2.04897 0.00051 0.00775 0.00000 0.00727 2.05624 A2 2.11989 -0.00327 -0.01565 0.00000 -0.01716 2.10273 A3 2.11373 0.00254 0.00741 0.00000 0.00921 2.12293 A4 2.18651 0.00830 0.02135 0.00000 0.02020 2.20671 A5 2.03375 -0.00930 -0.02605 0.00000 -0.02875 2.00500 A6 2.06125 0.00016 0.00235 0.00000 -0.00074 2.06051 A7 2.12138 -0.00175 -0.00600 0.00000 -0.00609 2.11528 A8 2.10461 0.00091 0.00218 0.00000 0.00089 2.10550 A9 2.05656 0.00116 0.00673 0.00000 0.00568 2.06224 A10 2.10464 0.00085 0.00277 0.00000 0.00140 2.10604 A11 2.05854 0.00097 0.00645 0.00000 0.00541 2.06394 A12 2.11930 -0.00150 -0.00637 0.00000 -0.00619 2.11310 A13 2.18950 0.00896 0.02288 0.00000 0.02148 2.21098 A14 2.05528 -0.00091 -0.00197 0.00000 -0.00475 2.05053 A15 2.03661 -0.00892 -0.02343 0.00000 -0.02646 2.01016 A16 2.11984 -0.00348 -0.01639 0.00000 -0.01790 2.10194 A17 2.11350 0.00259 0.00769 0.00000 0.00946 2.12296 A18 2.04926 0.00068 0.00823 0.00000 0.00781 2.05707 D1 3.12413 0.00122 0.01430 0.00000 0.01856 -3.14050 D2 -0.08109 -0.01471 -0.08316 0.00000 -0.08062 -0.16171 D3 0.02063 0.00837 0.03331 0.00000 0.03602 0.05665 D4 3.09860 -0.00756 -0.06416 0.00000 -0.06316 3.03543 D5 -0.00687 -0.01312 -0.06830 0.00000 -0.07177 -0.07863 D6 3.09544 -0.00336 -0.00967 0.00000 -0.01284 3.08259 D7 -3.08392 0.00334 0.03048 0.00000 0.03111 -3.05281 D8 0.01838 0.01310 0.08911 0.00000 0.09003 0.10841 D9 3.09532 -0.00328 -0.00992 0.00000 -0.01288 3.08244 D10 0.02028 0.01331 0.09104 0.00000 0.09175 0.11202 D11 -0.00480 -0.01276 -0.06618 0.00000 -0.06963 -0.07443 D12 -3.07984 0.00383 0.03478 0.00000 0.03499 -3.04485 D13 3.12270 0.00105 0.01302 0.00000 0.01753 3.14022 D14 0.01899 0.00800 0.03111 0.00000 0.03389 0.05288 D15 -0.08481 -0.01512 -0.08703 0.00000 -0.08432 -0.16912 D16 3.09467 -0.00817 -0.06894 0.00000 -0.06796 3.02672 Item Value Threshold Converged? Maximum Force 0.030713 0.000450 NO RMS Force 0.009491 0.000300 NO Maximum Displacement 0.148276 0.001800 NO RMS Displacement 0.044331 0.001200 NO Predicted change in Energy=-2.476632D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.080947 0.007675 0.016730 2 1 0 -0.149120 0.067187 1.077863 3 1 0 0.896058 -0.070879 -0.418269 4 6 0 -1.187339 0.093096 -0.744018 5 6 0 -1.240432 0.031885 -2.090034 6 1 0 -0.347162 -0.024554 -2.678573 7 1 0 -2.177074 0.056481 -2.598407 8 1 0 -2.096595 0.064839 -0.209734 9 1 0 -1.517921 -2.131749 -2.977912 10 6 0 -1.651414 -2.122716 -1.920369 11 6 0 -0.589203 -2.181402 -1.092876 12 1 0 -2.650333 -2.079909 -1.535627 13 6 0 -0.612431 -2.114275 0.250939 14 1 0 0.370211 -2.131337 -1.528040 15 1 0 0.292355 -2.172592 0.809692 16 1 0 -1.534040 -2.050852 0.794958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.064985 0.000000 3 H 1.072349 1.830265 0.000000 4 C 1.345414 2.097098 2.115075 0.000000 5 C 2.404880 3.350788 2.714765 1.348453 0.000000 6 H 2.708610 3.762771 2.580062 2.112402 1.071211 7 H 3.351876 4.198532 3.770061 2.102302 1.065995 8 H 2.029136 2.334646 3.002978 1.054990 2.066308 9 H 3.950938 4.812302 4.077531 3.170096 2.355131 10 C 3.279830 4.005241 3.599438 2.551272 2.200000 11 C 2.506314 3.156253 2.667472 2.377564 2.513377 12 H 3.656441 4.206711 4.226296 2.736594 2.599012 13 C 2.200000 2.378494 2.626565 2.488563 3.237367 14 H 2.676795 3.448759 2.398665 2.826439 2.754912 15 H 2.349831 2.298570 2.507896 3.120392 3.951906 16 H 2.637168 2.546395 3.361189 2.661797 3.570319 6 7 8 9 10 6 H 0.000000 7 H 1.833458 0.000000 8 H 3.027155 2.390042 0.000000 9 H 2.429105 2.316648 3.580876 0.000000 10 C 2.584227 2.341997 2.812446 1.065974 0.000000 11 C 2.687938 3.129868 2.845657 2.101986 1.347768 12 H 3.291717 2.432619 2.581581 1.834456 1.071306 13 C 3.608232 3.908843 2.676471 3.353461 2.407100 14 H 2.505372 3.524329 3.556156 2.380583 2.059360 15 H 4.146208 4.762559 3.428178 4.198179 3.351709 16 H 4.192849 4.045895 2.408738 3.773772 2.718812 11 12 13 14 15 11 C 0.000000 12 H 2.110588 0.000000 13 C 1.345691 2.710358 0.000000 14 H 1.054680 3.020991 2.032398 0.000000 15 H 2.096899 3.764109 1.065008 2.339391 0.000000 16 H 2.115107 2.584295 1.072074 3.004824 1.830507 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 1.363057 0.872907 -0.219108 2 1 0 2.268443 0.755130 0.329160 3 1 0 1.420759 0.856766 -1.289782 4 6 0 0.201477 1.097048 0.421697 5 6 0 -1.009077 1.262142 -0.148941 6 1 0 -1.120777 1.294423 -1.213823 7 1 0 -1.881174 1.382189 0.452209 8 1 0 0.245379 0.990514 1.470376 9 1 0 -2.245293 -0.719422 -0.451953 10 6 0 -1.380883 -0.885606 0.149279 11 6 0 -0.177201 -1.094024 -0.420098 12 1 0 -1.498103 -0.896058 1.214102 13 6 0 0.997181 -1.252031 0.217667 14 1 0 -0.107998 -0.983130 -1.466647 15 1 0 1.893469 -1.413368 -0.334492 16 1 0 1.057979 -1.269661 1.287871 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5645924 4.3838629 2.6382625 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 237.1129827630 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) = -231.543988960 A.U. after 13 cycles Convg = 0.2789D-08 -V/T = 1.9986 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001382004 -0.017112991 0.013601208 2 1 0.002860409 0.011294805 0.004643612 3 1 0.001983677 0.005401985 0.001603052 4 6 -0.010983220 0.092072491 0.002866173 5 6 -0.011661774 -0.018722691 -0.004028729 6 1 0.000029725 0.006476659 -0.002927538 7 1 -0.001800764 0.013928954 -0.004579144 8 1 -0.017207273 0.006286429 0.004698482 9 1 -0.002639280 -0.013286882 -0.004257176 10 6 0.002796793 0.020951913 -0.009117459 11 6 0.009713855 -0.092595945 -0.007612270 12 1 -0.002515747 -0.006062381 -0.001873827 13 6 0.011205516 0.015352777 0.009890507 14 1 0.014672808 -0.006432339 -0.010417360 15 1 0.002078634 -0.012319149 0.004928198 16 1 0.000084635 -0.005233637 0.002582271 ------------------------------------------------------------------- Cartesian Forces: Max 0.092595945 RMS 0.020892251 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015881019 RMS 0.006644941 Search for a local minimum. Step number 3 out of a maximum of 80 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 0.776 Quartic linear search produced a step of 1.00163. Iteration 1 RMS(Cart)= 0.04464498 RMS(Int)= 0.00266193 Iteration 2 RMS(Cart)= 0.00134266 RMS(Int)= 0.00233866 Iteration 3 RMS(Cart)= 0.00000577 RMS(Int)= 0.00233866 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00233866 Iteration 1 RMS(Cart)= 0.00011712 RMS(Int)= 0.00027052 Iteration 2 RMS(Cart)= 0.00008017 RMS(Int)= 0.00029729 Iteration 3 RMS(Cart)= 0.00005547 RMS(Int)= 0.00034260 Iteration 4 RMS(Cart)= 0.00003865 RMS(Int)= 0.00038331 Iteration 5 RMS(Cart)= 0.00002705 RMS(Int)= 0.00041510 Iteration 6 RMS(Cart)= 0.00001898 RMS(Int)= 0.00043872 Iteration 7 RMS(Cart)= 0.00001334 RMS(Int)= 0.00045588 Iteration 8 RMS(Cart)= 0.00000939 RMS(Int)= 0.00046822 Iteration 9 RMS(Cart)= 0.00000662 RMS(Int)= 0.00047703 Iteration 10 RMS(Cart)= 0.00000467 RMS(Int)= 0.00048329 Iteration 11 RMS(Cart)= 0.00000329 RMS(Int)= 0.00048773 Iteration 12 RMS(Cart)= 0.00000232 RMS(Int)= 0.00049088 Iteration 13 RMS(Cart)= 0.00000164 RMS(Int)= 0.00049311 Iteration 14 RMS(Cart)= 0.00000116 RMS(Int)= 0.00049469 Iteration 15 RMS(Cart)= 0.00000082 RMS(Int)= 0.00049580 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01253 0.00373 -0.01507 0.00000 -0.01712 1.99541 R2 2.02645 -0.00027 -0.00143 0.00000 -0.00036 2.02608 R3 2.54246 0.01168 -0.04213 0.00000 -0.03877 2.50369 R4 4.73625 0.00812 0.09784 0.00000 0.09619 4.83243 R5 4.15740 -0.01087 0.00000 0.00000 0.00000 4.15740 R6 5.05841 0.01035 0.08011 0.00000 0.07997 5.13838 R7 4.44054 0.00396 0.06619 0.00000 0.07142 4.51196 R8 4.49470 0.00350 0.06414 0.00000 0.06910 4.56380 R9 5.04079 0.00297 0.01577 0.00000 0.01230 5.05309 R10 2.54821 0.00822 -0.03349 0.00000 -0.03126 2.51694 R11 1.99364 0.00331 -0.02091 0.00000 -0.02011 1.97353 R12 4.82121 0.00754 0.07028 0.00000 0.06862 4.88983 R13 4.49294 0.01536 0.18121 0.00000 0.17698 4.66992 R14 5.17141 0.00525 0.03604 0.00000 0.03396 5.20538 R15 4.70270 0.00892 0.10200 0.00000 0.10035 4.80305 R16 5.34120 0.01455 0.10213 0.00000 0.10106 5.44226 R17 5.03007 0.00353 0.01868 0.00000 0.01519 5.04526 R18 2.02430 0.00155 0.01622 0.00000 0.01722 2.04152 R19 2.01444 0.00153 0.00305 0.00000 0.00239 2.01683 R20 4.45055 0.00662 0.05581 0.00000 0.05755 4.50811 R21 4.15740 -0.00528 0.00000 0.00000 0.00000 4.15739 R22 4.74959 0.00723 0.07101 0.00000 0.06984 4.81944 R23 4.91142 -0.00377 -0.02520 0.00000 -0.02603 4.88539 R24 5.20603 0.00513 0.02578 0.00000 0.02481 5.23084 R25 4.88348 -0.00371 -0.02607 0.00000 -0.02684 4.85664 R26 5.07947 0.00487 0.03526 0.00000 0.03349 5.11295 R27 4.42573 0.00718 0.05929 0.00000 0.06104 4.48677 R28 5.37751 0.01588 0.10909 0.00000 0.10780 5.48531 R29 5.05780 0.01172 0.08767 0.00000 0.08747 5.14527 R30 2.01440 0.00158 0.00344 0.00000 0.00276 2.01716 R31 2.54691 0.00831 -0.03499 0.00000 -0.03287 2.51404 R32 2.02448 0.00160 0.01712 0.00000 0.01828 2.04276 R33 2.54299 0.01148 -0.04232 0.00000 -0.03908 2.50391 R34 1.99306 0.00316 -0.02084 0.00000 -0.01983 1.97322 R35 2.01257 0.00359 -0.01471 0.00000 -0.01676 1.99581 R36 2.02593 -0.00033 -0.00160 0.00000 -0.00050 2.02543 A1 2.05624 -0.00174 0.00728 0.00000 0.00635 2.06259 A2 2.10273 0.00136 -0.01718 0.00000 -0.01849 2.08425 A3 2.12293 -0.00007 0.00922 0.00000 0.01128 2.13421 A4 2.20671 0.00153 0.02023 0.00000 0.01808 2.22479 A5 2.00500 -0.00209 -0.02880 0.00000 -0.03155 1.97345 A6 2.06051 -0.00089 -0.00074 0.00000 -0.00443 2.05608 A7 2.11528 -0.00111 -0.00610 0.00000 -0.00620 2.10909 A8 2.10550 0.00210 0.00089 0.00000 -0.00058 2.10492 A9 2.06224 -0.00117 0.00569 0.00000 0.00431 2.06655 A10 2.10604 0.00213 0.00140 0.00000 -0.00018 2.10586 A11 2.06394 -0.00121 0.00542 0.00000 0.00402 2.06796 A12 2.11310 -0.00106 -0.00620 0.00000 -0.00598 2.10713 A13 2.21098 0.00230 0.02151 0.00000 0.01905 2.23003 A14 2.05053 -0.00231 -0.00476 0.00000 -0.00799 2.04254 A15 2.01016 -0.00155 -0.02650 0.00000 -0.02967 1.98048 A16 2.10194 0.00144 -0.01793 0.00000 -0.01919 2.08275 A17 2.12296 -0.00023 0.00947 0.00000 0.01147 2.13443 A18 2.05707 -0.00163 0.00782 0.00000 0.00696 2.06402 D1 -3.14050 -0.00156 0.01859 0.00000 0.02358 -3.11691 D2 -0.16171 -0.01241 -0.08075 0.00000 -0.07784 -0.23956 D3 0.05665 0.00803 0.03608 0.00000 0.03962 0.09627 D4 3.03543 -0.00282 -0.06327 0.00000 -0.06181 2.97363 D5 -0.07863 -0.01052 -0.07188 0.00000 -0.07606 -0.15470 D6 3.08259 0.00073 -0.01286 0.00000 -0.01663 3.06596 D7 -3.05281 0.00072 0.03116 0.00000 0.03163 -3.02119 D8 0.10841 0.01197 0.09018 0.00000 0.09106 0.19947 D9 3.08244 0.00048 -0.01290 0.00000 -0.01642 3.06602 D10 0.11202 0.01214 0.09190 0.00000 0.09255 0.20458 D11 -0.07443 -0.01018 -0.06975 0.00000 -0.07396 -0.14838 D12 -3.04485 0.00148 0.03505 0.00000 0.03502 -3.00983 D13 3.14022 -0.00171 0.01756 0.00000 0.02281 -3.12015 D14 0.05288 0.00777 0.03394 0.00000 0.03752 0.09040 D15 -0.16912 -0.01320 -0.08445 0.00000 -0.08129 -0.25041 D16 3.02672 -0.00372 -0.06807 0.00000 -0.06658 2.96013 Item Value Threshold Converged? Maximum Force 0.016850 0.000450 NO RMS Force 0.006358 0.000300 NO Maximum Displacement 0.150189 0.001800 NO RMS Displacement 0.045362 0.001200 NO Predicted change in Energy=-1.145551D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.121475 0.017247 0.025852 2 1 0 -0.228596 0.108323 1.072376 3 1 0 0.865505 -0.111165 -0.372773 4 6 0 -1.187470 0.142916 -0.750817 5 6 0 -1.241201 0.032948 -2.077090 6 1 0 -0.337069 -0.040296 -2.663848 7 1 0 -2.175874 0.087527 -2.589389 8 1 0 -2.086763 0.099811 -0.221595 9 1 0 -1.510221 -2.162134 -2.971669 10 6 0 -1.640028 -2.124354 -1.912832 11 6 0 -0.594592 -2.231019 -1.097003 12 1 0 -2.644717 -2.065009 -1.518370 13 6 0 -0.581623 -2.124977 0.223694 14 1 0 0.353492 -2.162213 -1.529117 15 1 0 0.334797 -2.214612 0.740961 16 1 0 -1.479551 -2.012095 0.797941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.055927 0.000000 3 H 1.072157 1.825840 0.000000 4 C 1.324897 2.060259 2.102898 0.000000 5 C 2.382520 3.309107 2.713609 1.331909 0.000000 6 H 2.698940 3.740752 2.588480 2.101532 1.080326 7 H 3.326407 4.147391 3.768667 2.088147 1.067259 8 H 1.982525 2.264336 2.963655 1.044347 2.040173 9 H 3.957708 4.811636 4.074900 3.217080 2.385587 10 C 3.263580 3.986032 3.564043 2.587586 2.199999 11 C 2.557214 3.211336 2.673980 2.471217 2.550337 12 H 3.617618 4.156077 4.177506 2.754567 2.585236 13 C 2.200000 2.415060 2.550567 2.541665 3.222622 14 H 2.719112 3.501704 2.409582 2.879919 2.768041 15 H 2.387626 2.413146 2.438553 3.178149 3.934044 16 H 2.561000 2.477170 3.237807 2.669837 3.536215 6 7 8 9 10 6 H 0.000000 7 H 1.844746 0.000000 8 H 3.007600 2.369502 0.000000 9 H 2.444020 2.377016 3.607173 0.000000 10 C 2.570024 2.374296 2.829622 1.067433 0.000000 11 C 2.705658 3.178573 2.902702 2.087461 1.330372 12 H 3.276709 2.449553 2.584450 1.846237 1.080982 13 C 3.569818 3.917940 2.722758 3.327765 2.384316 14 H 2.503401 3.547281 3.575082 2.356774 2.030466 15 H 4.095335 4.763879 3.485257 4.146139 3.309183 16 H 4.144543 4.045650 2.422458 3.772720 2.717838 11 12 13 14 15 11 C 0.000000 12 H 2.099553 0.000000 13 C 1.325011 2.700878 0.000000 14 H 1.044184 2.999804 1.987002 0.000000 15 H 2.059647 3.742253 1.056137 2.270760 0.000000 16 H 2.102830 2.593397 1.071810 2.966106 1.826504 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 1.501295 0.587225 -0.213365 2 1 0 2.352944 0.347260 0.362910 3 1 0 1.559679 0.467421 -1.277207 4 6 0 0.433584 1.095780 0.383893 5 6 0 -0.727011 1.429713 -0.177791 6 1 0 -0.841672 1.433394 -1.252008 7 1 0 -1.542773 1.768829 0.421021 8 1 0 0.462243 1.001107 1.423546 9 1 0 -2.349577 -0.301894 -0.422412 10 6 0 -1.516219 -0.592830 0.177826 11 6 0 -0.418482 -1.093592 -0.382622 12 1 0 -1.609846 -0.534079 1.253142 13 6 0 0.718233 -1.424081 0.212619 14 1 0 -0.336335 -1.012682 -1.420420 15 1 0 1.517906 -1.795272 -0.368900 16 1 0 0.839037 -1.387375 1.276966 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6532627 4.2899042 2.6136284 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 237.5019628597 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) = -231.555278508 A.U. after 14 cycles Convg = 0.7242D-08 -V/T = 1.9978 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.028065515 -0.025869653 0.019505555 2 1 0.004919335 0.008902758 0.012851607 3 1 0.003016168 0.009597060 0.001487983 4 6 -0.023087469 0.068530123 0.006371767 5 6 -0.005768321 -0.024143451 -0.031183973 6 1 -0.005846734 0.007584426 -0.000638160 7 1 -0.000124944 0.011788014 -0.005360437 8 1 -0.028137120 0.010723218 0.008104525 9 1 -0.004209265 -0.011144804 -0.003180968 10 6 -0.024204880 0.026384640 -0.020495209 11 6 0.020496881 -0.068841649 -0.014880269 12 1 0.003104149 -0.007143982 -0.005522354 13 6 0.001037229 0.023872276 0.035224774 14 1 0.024019133 -0.010800232 -0.017002868 15 1 0.007343572 -0.009933283 0.011410080 16 1 -0.000623248 -0.009505462 0.003307948 ------------------------------------------------------------------- Cartesian Forces: Max 0.068841649 RMS 0.020819224 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.043769751 RMS 0.011566531 Search for a local minimum. Step number 4 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 Eigenvalues --- 0.01748 0.01811 0.01876 0.01930 0.01962 Eigenvalues --- 0.02029 0.02090 0.02492 0.02531 0.02545 Eigenvalues --- 0.02583 0.02639 0.02855 0.03733 0.09305 Eigenvalues --- 0.11304 0.13088 0.13366 0.14063 0.14549 Eigenvalues --- 0.14960 0.15803 0.15977 0.15988 0.16050 Eigenvalues --- 0.16342 0.30977 0.32980 0.33660 0.33938 Eigenvalues --- 0.35198 0.35396 0.35528 0.35709 0.36374 Eigenvalues --- 0.36864 0.41992 0.42977 0.45864 0.60934 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.80361126D-02. Quartic linear search produced a step of 0.35997. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.735 Iteration 1 RMS(Cart)= 0.03723573 RMS(Int)= 0.00129197 Iteration 2 RMS(Cart)= 0.00116488 RMS(Int)= 0.00079072 Iteration 3 RMS(Cart)= 0.00000144 RMS(Int)= 0.00079072 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00079072 Iteration 1 RMS(Cart)= 0.00004925 RMS(Int)= 0.00005437 Iteration 2 RMS(Cart)= 0.00002618 RMS(Int)= 0.00006002 Iteration 3 RMS(Cart)= 0.00001441 RMS(Int)= 0.00006869 Iteration 4 RMS(Cart)= 0.00000835 RMS(Int)= 0.00007595 Iteration 5 RMS(Cart)= 0.00000514 RMS(Int)= 0.00008139 Iteration 6 RMS(Cart)= 0.00000334 RMS(Int)= 0.00008532 Iteration 7 RMS(Cart)= 0.00000226 RMS(Int)= 0.00008813 Iteration 8 RMS(Cart)= 0.00000157 RMS(Int)= 0.00009012 Iteration 9 RMS(Cart)= 0.00000110 RMS(Int)= 0.00009154 Iteration 10 RMS(Cart)= 0.00000078 RMS(Int)= 0.00009254 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.99541 0.01347 -0.00616 0.01928 0.01317 2.00858 R2 2.02608 -0.00089 -0.00013 -0.00094 -0.00111 2.02497 R3 2.50369 0.04377 -0.01396 0.05978 0.04572 2.54941 R4 4.83243 0.00530 0.03462 0.05432 0.08896 4.92139 R5 4.15740 -0.01064 0.00000 0.00000 0.00000 4.15740 R6 5.13838 0.00641 0.02879 0.06332 0.09218 5.23055 R7 4.51196 -0.00102 0.02571 0.06545 0.09107 4.60303 R8 4.56380 -0.00113 0.02487 0.06448 0.08925 4.65305 R9 5.05309 0.00641 0.00443 0.05751 0.06209 5.11518 R10 2.51694 0.03289 -0.01125 0.04337 0.03204 2.54898 R11 1.97353 0.01520 -0.00724 0.03294 0.02569 1.99922 R12 4.88983 0.00792 0.02470 0.07672 0.10157 4.99139 R13 4.66992 0.00327 0.06371 0.11980 0.18395 4.85387 R14 5.20538 0.00695 0.01223 0.06547 0.07780 5.28318 R15 4.80305 0.00586 0.03612 0.05745 0.09361 4.89666 R16 5.44226 0.01520 0.03638 0.13322 0.16936 5.61162 R17 5.04526 0.00722 0.00547 0.06472 0.07044 5.11570 R18 2.04152 -0.00575 0.00620 -0.01091 -0.00457 2.03695 R19 2.01683 0.00252 0.00086 0.00028 0.00147 2.01830 R20 4.50811 0.00178 0.02072 0.08659 0.10677 4.61488 R21 4.15739 -0.01037 0.00000 0.00000 0.00000 4.15739 R22 4.81944 0.00620 0.02514 0.06787 0.09331 4.91275 R23 4.88539 -0.00289 -0.00937 -0.00885 -0.01873 4.86666 R24 5.23084 0.00748 0.00893 0.07807 0.08688 5.31772 R25 4.85664 -0.00246 -0.00966 -0.00861 -0.01863 4.83801 R26 5.11295 0.00586 0.01205 0.05640 0.06862 5.18157 R27 4.48677 0.00201 0.02197 0.09200 0.11318 4.59995 R28 5.48531 0.01747 0.03880 0.15168 0.19049 5.67580 R29 5.14527 0.00798 0.03149 0.08134 0.11283 5.25809 R30 2.01716 0.00234 0.00099 0.00012 0.00134 2.01850 R31 2.51404 0.03375 -0.01183 0.04528 0.03328 2.54732 R32 2.04276 -0.00614 0.00658 -0.01172 -0.00491 2.03785 R33 2.50391 0.04370 -0.01407 0.05990 0.04566 2.54957 R34 1.97322 0.01475 -0.00714 0.03189 0.02490 1.99812 R35 1.99581 0.01320 -0.00603 0.01898 0.01299 2.00880 R36 2.02543 -0.00100 -0.00018 -0.00097 -0.00122 2.02420 A1 2.06259 -0.00314 0.00229 -0.01297 -0.01193 2.05066 A2 2.08425 0.00671 -0.00665 0.01981 0.01192 2.09617 A3 2.13421 -0.00429 0.00406 -0.01224 -0.00953 2.12468 A4 2.22479 -0.00599 0.00651 -0.02025 -0.01519 2.20960 A5 1.97345 0.00637 -0.01136 0.02177 0.00902 1.98246 A6 2.05608 -0.00132 -0.00159 -0.01118 -0.01413 2.04195 A7 2.10909 -0.00119 -0.00223 -0.00127 -0.00537 2.10371 A8 2.10492 0.00329 -0.00021 0.00799 0.00604 2.11096 A9 2.06655 -0.00294 0.00155 -0.01236 -0.01251 2.05404 A10 2.10586 0.00361 -0.00006 0.00813 0.00662 2.11248 A11 2.06796 -0.00281 0.00145 -0.01177 -0.01177 2.05619 A12 2.10713 -0.00151 -0.00215 -0.00104 -0.00479 2.10234 A13 2.23003 -0.00499 0.00686 -0.01815 -0.01303 2.21700 A14 2.04254 -0.00339 -0.00288 -0.01654 -0.02073 2.02181 A15 1.98048 0.00722 -0.01068 0.02328 0.01093 1.99141 A16 2.08275 0.00701 -0.00691 0.02068 0.01254 2.09529 A17 2.13443 -0.00461 0.00413 -0.01301 -0.01030 2.12413 A18 2.06402 -0.00309 0.00250 -0.01295 -0.01168 2.05234 D1 -3.11691 -0.00630 0.00849 -0.01433 -0.00598 -3.12290 D2 -0.23956 -0.01042 -0.02802 -0.05844 -0.08632 -0.32588 D3 0.09627 0.00576 0.01426 0.07625 0.09017 0.18644 D4 2.97363 0.00163 -0.02225 0.03214 0.00983 2.98346 D5 -0.15470 -0.00553 -0.02738 -0.06207 -0.08907 -0.24377 D6 3.06596 0.00715 -0.00599 0.02312 0.01801 3.08397 D7 -3.02119 -0.00219 0.01138 -0.02034 -0.00935 -3.03053 D8 0.19947 0.01049 0.03278 0.06485 0.09773 0.29720 D9 3.06602 0.00640 -0.00591 0.01949 0.01445 3.08047 D10 0.20458 0.01053 0.03332 0.06786 0.10092 0.30550 D11 -0.14838 -0.00517 -0.02662 -0.05723 -0.08348 -0.23186 D12 -3.00983 -0.00104 0.01261 -0.00886 0.00299 -3.00683 D13 -3.12015 -0.00647 0.00821 -0.01798 -0.00982 -3.12997 D14 0.09040 0.00565 0.01351 0.07384 0.08700 0.17740 D15 -0.25041 -0.01183 -0.02926 -0.07002 -0.09920 -0.34961 D16 2.96013 0.00029 -0.02397 0.02181 -0.00237 2.95777 Item Value Threshold Converged? Maximum Force 0.042374 0.000450 NO RMS Force 0.011346 0.000300 NO Maximum Displacement 0.104928 0.001800 NO RMS Displacement 0.036964 0.001200 NO Predicted change in Energy=-2.206566D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.117148 0.017212 0.040956 2 1 0 -0.191368 0.150758 1.092812 3 1 0 0.863203 -0.103898 -0.374382 4 6 0 -1.202957 0.188642 -0.741142 5 6 0 -1.262340 0.034257 -2.079826 6 1 0 -0.358919 -0.031784 -2.664078 7 1 0 -2.186043 0.143053 -2.604843 8 1 0 -2.117625 0.143209 -0.211458 9 1 0 -1.515731 -2.217396 -2.990671 10 6 0 -1.631000 -2.129616 -1.932399 11 6 0 -0.577697 -2.276076 -1.104051 12 1 0 -2.633350 -2.077412 -1.538085 13 6 0 -0.571649 -2.126402 0.236783 14 1 0 0.376282 -2.191773 -1.552194 15 1 0 0.330468 -2.259180 0.783174 16 1 0 -1.479512 -2.022696 0.795726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.062895 0.000000 3 H 1.071569 1.824727 0.000000 4 C 1.349092 2.094789 2.118752 0.000000 5 C 2.410285 3.350550 2.728655 1.348864 0.000000 6 H 2.716259 3.765053 2.596438 2.111557 1.077907 7 H 3.361014 4.201362 3.786006 2.107585 1.068039 8 H 2.020271 2.326294 2.995486 1.057944 2.057712 9 H 4.017496 4.902747 4.119608 3.308659 2.442087 10 C 3.285536 4.052721 3.570994 2.641332 2.199999 11 C 2.604288 3.296207 2.706837 2.568558 2.599714 12 H 3.634845 4.224884 4.180293 2.795737 2.575325 13 C 2.200000 2.462287 2.553986 2.591200 3.242249 14 H 2.767889 3.578510 2.446131 2.969541 2.814016 15 H 2.435817 2.485154 2.503794 3.266002 3.999208 16 H 2.566503 2.543910 3.246421 2.707114 3.542177 6 7 8 9 10 6 H 0.000000 7 H 1.836426 0.000000 8 H 3.023080 2.394363 0.000000 9 H 2.494349 2.483928 3.695776 0.000000 10 C 2.560165 2.434189 2.892089 1.068144 0.000000 11 C 2.741969 3.269761 3.003505 2.107768 1.347983 12 H 3.259677 2.503701 2.637627 1.838117 1.078385 13 C 3.584365 3.978886 2.782463 3.363930 2.414039 14 H 2.538180 3.622843 3.670052 2.376885 2.043918 15 H 4.161742 4.856152 3.571264 4.201441 3.352385 16 H 4.146047 4.093107 2.472399 3.791573 2.734419 11 12 13 14 15 11 C 0.000000 12 H 2.110347 0.000000 13 C 1.349176 2.720877 0.000000 14 H 1.057362 3.011837 2.025656 0.000000 15 H 2.094438 3.769019 1.063009 2.336790 0.000000 16 H 2.118166 2.604038 1.071162 2.997546 1.825407 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 1.586574 0.326995 -0.233510 2 1 0 2.432999 -0.008648 0.314809 3 1 0 1.601636 0.194589 -1.296761 4 6 0 0.631441 1.058431 0.377040 5 6 0 -0.500059 1.532382 -0.183772 6 1 0 -0.618893 1.539582 -1.255084 7 1 0 -1.222808 2.060021 0.399271 8 1 0 0.648610 0.981032 1.432010 9 1 0 -2.416705 0.034999 -0.403098 10 6 0 -1.604493 -0.334408 0.184083 11 6 0 -0.614483 -1.057681 -0.376107 12 1 0 -1.678670 -0.247793 1.256422 13 6 0 0.494863 -1.525159 0.233065 14 1 0 -0.533788 -0.991251 -1.428290 15 1 0 1.213529 -2.078485 -0.321317 16 1 0 0.611027 -1.487405 1.297240 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5540994 4.1594155 2.5396984 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 234.5068769227 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) = -231.578050633 A.U. after 14 cycles Convg = 0.3457D-08 -V/T = 1.9995 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007228412 -0.023898062 0.008143159 2 1 0.002887893 0.006186559 0.006838011 3 1 0.002902239 0.007898214 0.000668903 4 6 -0.013537376 0.044755864 0.007620239 5 6 -0.002708783 -0.020656695 -0.013787396 6 1 -0.003950924 0.006283425 -0.000906673 7 1 -0.000532545 0.007820692 -0.003324772 8 1 -0.016867046 0.013330637 0.004347391 9 1 -0.002237608 -0.007303401 -0.002300965 10 6 -0.011318629 0.023385975 -0.006689469 11 6 0.014935228 -0.044931283 -0.007208702 12 1 0.001620149 -0.006125588 -0.004116285 13 6 0.003855922 0.022345700 0.011414008 14 1 0.015345497 -0.014168672 -0.009776118 15 1 0.003685765 -0.006983232 0.006258322 16 1 -0.001308193 -0.007940130 0.002820346 ------------------------------------------------------------------- Cartesian Forces: Max 0.044931283 RMS 0.013553307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.018482207 RMS 0.006118675 Search for a local minimum. Step number 5 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 Trust test= 1.03D+00 RLast= 5.50D-01 DXMaxT set to 6.00D-01 Maximum step size ( 0.600) exceeded in linear search. -- Step size scaled by 0.553 Quartic linear search produced a step of 1.10604. Iteration 1 RMS(Cart)= 0.04029989 RMS(Int)= 0.00258541 Iteration 2 RMS(Cart)= 0.00178799 RMS(Int)= 0.00201957 Iteration 3 RMS(Cart)= 0.00000842 RMS(Int)= 0.00201957 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00201957 Iteration 1 RMS(Cart)= 0.00015706 RMS(Int)= 0.00009000 Iteration 2 RMS(Cart)= 0.00008120 RMS(Int)= 0.00010061 Iteration 3 RMS(Cart)= 0.00004198 RMS(Int)= 0.00011295 Iteration 4 RMS(Cart)= 0.00002170 RMS(Int)= 0.00012062 Iteration 5 RMS(Cart)= 0.00001121 RMS(Int)= 0.00012487 Iteration 6 RMS(Cart)= 0.00000579 RMS(Int)= 0.00012714 Iteration 7 RMS(Cart)= 0.00000299 RMS(Int)= 0.00012833 Iteration 8 RMS(Cart)= 0.00000155 RMS(Int)= 0.00012896 Iteration 9 RMS(Cart)= 0.00000080 RMS(Int)= 0.00012928 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.00858 0.00745 0.01456 0.00000 0.01564 2.02422 R2 2.02497 0.00066 -0.00123 0.00000 -0.00179 2.02318 R3 2.54941 0.01848 0.05057 0.00000 0.04868 2.59809 R4 4.92139 0.00132 0.09839 0.00000 0.09921 5.02060 R5 4.15740 -0.00965 0.00000 0.00000 0.00000 4.15739 R6 5.23055 0.00580 0.10195 0.00000 0.10220 5.33275 R7 4.60303 0.00004 0.10073 0.00000 0.09842 4.70144 R8 4.65305 -0.00023 0.09871 0.00000 0.09651 4.74955 R9 5.11518 0.00290 0.06868 0.00000 0.07071 5.18589 R10 2.54898 0.01639 0.03544 0.00000 0.03409 2.58307 R11 1.99922 0.00611 0.02842 0.00000 0.02813 2.02736 R12 4.99139 0.00306 0.11234 0.00000 0.11329 5.10468 R13 4.85387 0.00476 0.20345 0.00000 0.20581 5.05968 R14 5.28318 0.00361 0.08605 0.00000 0.08746 5.37064 R15 4.89666 0.00188 0.10354 0.00000 0.10433 5.00099 R16 5.61162 0.01245 0.18732 0.00000 0.18695 5.79857 R17 5.11570 0.00348 0.07791 0.00000 0.08017 5.19588 R18 2.03695 -0.00335 -0.00506 0.00000 -0.00507 2.03188 R19 2.01830 0.00215 0.00163 0.00000 0.00285 2.02116 R20 4.61488 0.00124 0.11809 0.00000 0.11610 4.73098 R21 4.15739 -0.00742 0.00000 0.00000 -0.00001 4.15738 R22 4.91275 0.00277 0.10320 0.00000 0.10423 5.01698 R23 4.86666 -0.00181 -0.02071 0.00000 -0.02181 4.84485 R24 5.31772 0.00536 0.09609 0.00000 0.09644 5.41416 R25 4.83801 -0.00167 -0.02061 0.00000 -0.02142 4.81659 R26 5.18157 0.00313 0.07589 0.00000 0.07729 5.25886 R27 4.59995 0.00173 0.12518 0.00000 0.12261 4.72257 R28 5.67580 0.01338 0.21069 0.00000 0.21112 5.88692 R29 5.25809 0.00717 0.12479 0.00000 0.12492 5.38301 R30 2.01850 0.00210 0.00149 0.00000 0.00244 2.02094 R31 2.54732 0.01671 0.03681 0.00000 0.03531 2.58263 R32 2.03785 -0.00354 -0.00543 0.00000 -0.00530 2.03255 R33 2.54957 0.01822 0.05051 0.00000 0.04858 2.59815 R34 1.99812 0.00621 0.02754 0.00000 0.02752 2.02564 R35 2.00880 0.00720 0.01436 0.00000 0.01545 2.02424 R36 2.02420 0.00075 -0.00135 0.00000 -0.00201 2.02219 A1 2.05066 -0.00186 -0.01319 0.00000 -0.01556 2.03510 A2 2.09617 0.00238 0.01319 0.00000 0.01053 2.10670 A3 2.12468 -0.00190 -0.01054 0.00000 -0.01424 2.11044 A4 2.20960 -0.00359 -0.01680 0.00000 -0.01870 2.19090 A5 1.98246 0.00314 0.00997 0.00000 0.00765 1.99011 A6 2.04195 -0.00032 -0.01562 0.00000 -0.01721 2.02474 A7 2.10371 0.00010 -0.00594 0.00000 -0.01016 2.09356 A8 2.11096 0.00042 0.00668 0.00000 0.00292 2.11388 A9 2.05404 -0.00200 -0.01383 0.00000 -0.01706 2.03699 A10 2.11248 0.00040 0.00732 0.00000 0.00439 2.11687 A11 2.05619 -0.00204 -0.01302 0.00000 -0.01568 2.04051 A12 2.10234 0.00034 -0.00530 0.00000 -0.00907 2.09326 A13 2.21700 -0.00350 -0.01441 0.00000 -0.01676 2.20024 A14 2.02181 -0.00041 -0.02293 0.00000 -0.02473 1.99708 A15 1.99141 0.00299 0.01209 0.00000 0.00930 2.00071 A16 2.09529 0.00251 0.01387 0.00000 0.01120 2.10649 A17 2.12413 -0.00208 -0.01139 0.00000 -0.01518 2.10895 A18 2.05234 -0.00180 -0.01292 0.00000 -0.01531 2.03703 D1 -3.12290 -0.00397 -0.00662 0.00000 -0.00888 -3.13177 D2 -0.32588 -0.00642 -0.09547 0.00000 -0.09602 -0.42190 D3 0.18644 0.00601 0.09973 0.00000 0.09703 0.28347 D4 2.98346 0.00355 0.01087 0.00000 0.00988 2.99334 D5 -0.24377 -0.00523 -0.09852 0.00000 -0.09573 -0.33950 D6 3.08397 0.00438 0.01991 0.00000 0.02333 3.10729 D7 -3.03053 -0.00326 -0.01034 0.00000 -0.01132 -3.04186 D8 0.29720 0.00635 0.10809 0.00000 0.10774 0.40494 D9 3.08047 0.00411 0.01599 0.00000 0.01939 3.09987 D10 0.30550 0.00653 0.11163 0.00000 0.11061 0.41611 D11 -0.23186 -0.00515 -0.09233 0.00000 -0.08953 -0.32139 D12 -3.00683 -0.00273 0.00331 0.00000 0.00169 -3.00514 D13 -3.12997 -0.00419 -0.01087 0.00000 -0.01308 3.14013 D14 0.17740 0.00583 0.09623 0.00000 0.09349 0.27089 D15 -0.34961 -0.00715 -0.10971 0.00000 -0.11051 -0.46012 D16 2.95777 0.00287 -0.00262 0.00000 -0.00394 2.95383 Item Value Threshold Converged? Maximum Force 0.017270 0.000450 NO RMS Force 0.005730 0.000300 NO Maximum Displacement 0.113895 0.001800 NO RMS Displacement 0.040306 0.001200 NO Predicted change in Energy=-1.373456D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.114296 0.017455 0.056730 2 1 0 -0.150191 0.196312 1.112252 3 1 0 0.857770 -0.094379 -0.377795 4 6 0 -1.218869 0.240177 -0.731006 5 6 0 -1.286207 0.035523 -2.080823 6 1 0 -0.382650 -0.021939 -2.660815 7 1 0 -2.194154 0.203248 -2.620673 8 1 0 -2.150313 0.192126 -0.200845 9 1 0 -1.522850 -2.277666 -3.008612 10 6 0 -1.619203 -2.135366 -1.953074 11 6 0 -0.559595 -2.326817 -1.111433 12 1 0 -2.618211 -2.091512 -1.556926 13 6 0 -0.560393 -2.128241 0.249035 14 1 0 0.400453 -2.225026 -1.577230 15 1 0 0.322783 -2.307065 0.828221 16 1 0 -1.479462 -2.035933 0.789316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071170 0.000000 3 H 1.070622 1.822287 0.000000 4 C 1.374852 2.131103 2.132866 0.000000 5 C 2.437794 3.392951 2.741135 1.366903 0.000000 6 H 2.731047 3.786517 2.599244 2.119465 1.075224 7 H 3.395411 4.255885 3.799121 2.126824 1.069550 8 H 2.059666 2.392641 3.026874 1.072832 2.074975 9 H 4.080188 4.998629 4.165968 3.408729 2.503525 10 C 3.307370 4.122007 3.575266 2.701281 2.199992 11 C 2.656785 3.388003 2.744253 2.677466 2.654870 12 H 3.649824 4.295320 4.178676 2.842019 2.563783 13 C 2.199999 2.513356 2.557478 2.646408 3.261429 14 H 2.821970 3.660520 2.487456 3.068473 2.865050 15 H 2.487897 2.563450 2.576173 3.361001 4.066831 16 H 2.572307 2.618047 3.254909 2.749539 3.544852 6 7 8 9 10 6 H 0.000000 7 H 1.825888 0.000000 8 H 3.036760 2.420250 0.000000 9 H 2.551338 2.599247 3.791720 0.000000 10 C 2.548830 2.499074 2.961351 1.069437 0.000000 11 C 2.782868 3.369097 3.115225 2.128277 1.366668 12 H 3.240283 2.564626 2.696828 1.828077 1.075581 13 C 3.596572 4.042306 2.848568 3.400135 2.443443 14 H 2.577014 3.703684 3.774052 2.398066 2.056285 15 H 4.229990 4.952930 3.663487 4.257760 3.396527 16 H 4.142774 4.141586 2.528775 3.805861 2.747747 11 12 13 14 15 11 C 0.000000 12 H 2.119371 0.000000 13 C 1.374884 2.738149 0.000000 14 H 1.071924 3.021684 2.065874 0.000000 15 H 2.131019 3.792735 1.071184 2.408103 0.000000 16 H 2.131576 2.608579 1.070099 3.028263 1.822941 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 1.608016 -0.251780 -0.252843 2 1 0 2.344775 -0.836529 0.259660 3 1 0 1.552046 -0.374895 -1.314889 4 6 0 1.003132 0.815736 0.367434 5 6 0 0.046610 1.619203 -0.187479 6 1 0 -0.071834 1.653791 -1.255600 7 1 0 -0.400016 2.414028 0.371730 8 1 0 1.004207 0.756471 1.438627 9 1 0 -2.322998 0.834201 -0.378184 10 6 0 -1.631574 0.247222 0.188459 11 6 0 -0.984637 -0.820562 -0.367499 12 1 0 -1.657444 0.361855 1.257601 13 6 0 -0.046266 -1.611017 0.252943 14 1 0 -0.899220 -0.780168 -1.435251 15 1 0 0.407499 -2.430819 -0.266150 16 1 0 0.071302 -1.590750 1.316371 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4628341 4.0183052 2.4622489 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 231.4264730825 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) = -231.592435961 A.U. after 14 cycles Convg = 0.6364D-08 -V/T = 2.0011 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010371902 -0.020037302 -0.000651966 2 1 0.000455957 0.002972602 0.000512809 3 1 0.003170616 0.006020279 -0.000248486 4 6 -0.007160924 0.019114601 0.008766528 5 6 0.001051731 -0.015205416 0.001098326 6 1 -0.001751469 0.004805865 -0.001460746 7 1 -0.001097353 0.003564337 -0.001093699 8 1 -0.005561409 0.015827633 0.000710524 9 1 -0.000018278 -0.003217248 -0.001466540 10 6 -0.000966298 0.018630231 0.006215535 11 6 0.011015442 -0.019058570 -0.002298944 12 1 -0.000237806 -0.004999695 -0.002663016 13 6 0.006944417 0.018992429 -0.008299564 14 1 0.006859062 -0.017693194 -0.002366005 15 1 0.000006532 -0.003528073 0.000617612 16 1 -0.002338318 -0.006188477 0.002627631 ------------------------------------------------------------------- Cartesian Forces: Max 0.020037302 RMS 0.008472618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009877665 RMS 0.003328437 Search for a local minimum. Step number 6 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 Maximum step size ( 0.600) exceeded in linear search. -- Step size scaled by 0.977 Quartic linear search produced a step of 1.00079. Iteration 1 RMS(Cart)= 0.03975912 RMS(Int)= 0.00271617 Iteration 2 RMS(Cart)= 0.00191014 RMS(Int)= 0.00210646 Iteration 3 RMS(Cart)= 0.00000940 RMS(Int)= 0.00210646 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00210646 Iteration 1 RMS(Cart)= 0.00017976 RMS(Int)= 0.00010593 Iteration 2 RMS(Cart)= 0.00009340 RMS(Int)= 0.00011836 Iteration 3 RMS(Cart)= 0.00004853 RMS(Int)= 0.00013306 Iteration 4 RMS(Cart)= 0.00002522 RMS(Int)= 0.00014237 Iteration 5 RMS(Cart)= 0.00001312 RMS(Int)= 0.00014766 Iteration 6 RMS(Cart)= 0.00000683 RMS(Int)= 0.00015058 Iteration 7 RMS(Cart)= 0.00000357 RMS(Int)= 0.00015218 Iteration 8 RMS(Cart)= 0.00000188 RMS(Int)= 0.00015306 Iteration 9 RMS(Cart)= 0.00000100 RMS(Int)= 0.00015355 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02422 0.00079 0.01565 0.00000 0.01677 2.04099 R2 2.02318 0.00253 -0.00179 0.00000 -0.00237 2.02081 R3 2.59809 -0.00343 0.04872 0.00000 0.04665 2.64474 R4 5.02060 -0.00206 0.09928 0.00000 0.10016 5.12076 R5 4.15739 -0.00810 0.00000 0.00000 0.00000 4.15739 R6 5.33275 0.00506 0.10228 0.00000 0.10259 5.43534 R7 4.70144 0.00078 0.09849 0.00000 0.09621 4.79765 R8 4.74955 0.00040 0.09658 0.00000 0.09443 4.84399 R9 5.18589 -0.00064 0.07076 0.00000 0.07299 5.25888 R10 2.58307 0.00218 0.03412 0.00000 0.03265 2.61572 R11 2.02736 -0.00311 0.02816 0.00000 0.02788 2.05524 R12 5.10468 -0.00158 0.11338 0.00000 0.11425 5.21893 R13 5.05968 0.00529 0.20597 0.00000 0.20803 5.26771 R14 5.37064 0.00001 0.08753 0.00000 0.08915 5.45979 R15 5.00099 -0.00159 0.10441 0.00000 0.10516 5.10615 R16 5.79857 0.00988 0.18710 0.00000 0.18654 5.98511 R17 5.19588 -0.00027 0.08024 0.00000 0.08271 5.27858 R18 2.03188 -0.00071 -0.00507 0.00000 -0.00501 2.02687 R19 2.02116 0.00137 0.00286 0.00000 0.00425 2.02540 R20 4.73098 0.00065 0.11619 0.00000 0.11411 4.84508 R21 4.15738 -0.00432 -0.00001 0.00000 0.00001 4.15739 R22 5.01698 -0.00060 0.10431 0.00000 0.10521 5.12218 R23 4.84485 -0.00024 -0.02183 0.00000 -0.02316 4.82169 R24 5.41416 0.00358 0.09652 0.00000 0.09704 5.51120 R25 4.81659 -0.00045 -0.02144 0.00000 -0.02248 4.79411 R26 5.25886 0.00000 0.07735 0.00000 0.07893 5.33779 R27 4.72257 0.00141 0.12271 0.00000 0.12006 4.84263 R28 5.88692 0.00954 0.21129 0.00000 0.21166 6.09858 R29 5.38301 0.00627 0.12502 0.00000 0.12521 5.50823 R30 2.02094 0.00156 0.00244 0.00000 0.00354 2.02448 R31 2.58263 0.00194 0.03534 0.00000 0.03373 2.61636 R32 2.03255 -0.00084 -0.00530 0.00000 -0.00511 2.02744 R33 2.59815 -0.00380 0.04862 0.00000 0.04657 2.64472 R34 2.02564 -0.00267 0.02754 0.00000 0.02753 2.05317 R35 2.02424 0.00056 0.01546 0.00000 0.01662 2.04086 R36 2.02219 0.00288 -0.00201 0.00000 -0.00269 2.01950 A1 2.03510 -0.00072 -0.01557 0.00000 -0.01799 2.01711 A2 2.10670 -0.00139 0.01054 0.00000 0.00765 2.11435 A3 2.11044 0.00027 -0.01425 0.00000 -0.01786 2.09258 A4 2.19090 -0.00233 -0.01871 0.00000 -0.02043 2.17047 A5 1.99011 0.00060 0.00766 0.00000 0.00512 1.99523 A6 2.02474 0.00128 -0.01722 0.00000 -0.01882 2.00592 A7 2.09356 0.00164 -0.01016 0.00000 -0.01454 2.07902 A8 2.11388 -0.00192 0.00292 0.00000 -0.00131 2.11257 A9 2.03699 -0.00128 -0.01707 0.00000 -0.02047 2.01652 A10 2.11687 -0.00244 0.00440 0.00000 0.00114 2.11801 A11 2.04051 -0.00141 -0.01569 0.00000 -0.01846 2.02205 A12 2.09326 0.00234 -0.00908 0.00000 -0.01303 2.08024 A13 2.20024 -0.00298 -0.01677 0.00000 -0.01879 2.18145 A14 1.99708 0.00291 -0.02475 0.00000 -0.02667 1.97041 A15 2.00071 -0.00044 0.00931 0.00000 0.00627 2.00698 A16 2.10649 -0.00138 0.01121 0.00000 0.00828 2.11477 A17 2.10895 0.00019 -0.01519 0.00000 -0.01888 2.09007 A18 2.03703 -0.00065 -0.01532 0.00000 -0.01776 2.01928 D1 -3.13177 -0.00171 -0.00888 0.00000 -0.01103 3.14038 D2 -0.42190 -0.00251 -0.09610 0.00000 -0.09636 -0.51826 D3 0.28347 0.00636 0.09711 0.00000 0.09400 0.37747 D4 2.99334 0.00555 0.00989 0.00000 0.00867 3.00201 D5 -0.33950 -0.00509 -0.09581 0.00000 -0.09279 -0.43229 D6 3.10729 0.00111 0.02335 0.00000 0.02660 3.13390 D7 -3.04186 -0.00410 -0.01133 0.00000 -0.01218 -3.05404 D8 0.40494 0.00210 0.10782 0.00000 0.10721 0.51215 D9 3.09987 0.00127 0.01941 0.00000 0.02278 3.12265 D10 0.41611 0.00250 0.11070 0.00000 0.10947 0.52558 D11 -0.32139 -0.00526 -0.08960 0.00000 -0.08655 -0.40794 D12 -3.00514 -0.00404 0.00169 0.00000 0.00014 -3.00501 D13 3.14013 -0.00208 -0.01309 0.00000 -0.01526 3.12487 D14 0.27089 0.00605 0.09356 0.00000 0.09036 0.36124 D15 -0.46012 -0.00255 -0.11060 0.00000 -0.11108 -0.57120 D16 2.95383 0.00558 -0.00394 0.00000 -0.00547 2.94836 Item Value Threshold Converged? Maximum Force 0.009572 0.000450 NO RMS Force 0.002898 0.000300 NO Maximum Displacement 0.112424 0.001800 NO RMS Displacement 0.039901 0.001200 NO Predicted change in Energy=-4.007132D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.113508 0.017999 0.071559 2 1 0 -0.109292 0.240649 1.128399 3 1 0 0.849284 -0.083583 -0.382600 4 6 0 -1.233430 0.292690 -0.721549 5 6 0 -1.310736 0.036538 -2.079622 6 1 0 -0.406199 -0.011684 -2.653990 7 1 0 -2.199216 0.262316 -2.634936 8 1 0 -2.181376 0.242182 -0.190803 9 1 0 -1.530673 -2.337159 -3.023451 10 6 0 -1.605390 -2.141023 -1.972902 11 6 0 -0.542271 -2.378508 -1.118344 12 1 0 -2.600368 -2.106023 -1.573079 13 6 0 -0.548865 -2.130333 0.258988 14 1 0 0.423432 -2.259028 -1.601669 15 1 0 0.312277 -2.353644 0.871291 16 1 0 -1.479054 -2.050492 0.779028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080047 0.000000 3 H 1.069368 1.818547 0.000000 4 C 1.399536 2.165341 2.143400 0.000000 5 C 2.461967 3.431694 2.749545 1.384180 0.000000 6 H 2.741381 3.802406 2.596270 2.123979 1.072573 7 H 3.425637 4.304758 3.806050 2.143529 1.071796 8 H 2.096466 2.456385 3.054146 1.087586 2.089961 9 H 4.139349 5.089526 4.209144 3.507594 2.563907 10 C 3.326696 4.186733 3.575967 2.761738 2.199995 11 C 2.709788 3.477831 2.782880 2.787552 2.710542 12 H 3.660707 4.360081 4.172241 2.889195 2.551529 13 C 2.199998 2.563329 2.560398 2.702059 3.277937 14 H 2.876256 3.739712 2.529830 3.167186 2.916402 15 H 2.538809 2.640867 2.648357 3.453901 4.129773 16 H 2.577573 2.692143 3.261789 2.793306 3.543430 6 7 8 9 10 6 H 0.000000 7 H 1.813933 0.000000 8 H 3.046800 2.444281 0.000000 9 H 2.609364 2.712041 3.885911 0.000000 10 C 2.536932 2.562607 3.031056 1.071310 0.000000 11 C 2.824638 3.466911 3.227229 2.146644 1.384518 12 H 3.220094 2.626308 2.756865 1.816934 1.072877 13 C 3.604784 4.101612 2.914829 3.432365 2.469350 14 H 2.616529 3.781944 3.877063 2.417870 2.065879 15 H 4.292854 5.044252 3.752953 4.308800 3.436872 16 H 4.134412 4.186032 2.586538 3.813618 2.756315 11 12 13 14 15 11 C 0.000000 12 H 2.125275 0.000000 13 C 1.399528 2.750586 0.000000 14 H 1.086489 3.027803 2.103323 0.000000 15 H 2.165530 3.810481 1.079976 2.477264 0.000000 16 H 2.141303 2.606306 1.068676 3.054612 1.819143 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 1.448984 -0.755994 -0.269050 2 1 0 2.022316 -1.540122 0.203110 3 1 0 1.337965 -0.839833 -1.329330 4 6 0 1.265011 0.482715 0.355814 5 6 0 0.545525 1.532775 -0.187941 6 1 0 0.433764 1.592698 -1.252990 7 1 0 0.432468 2.457906 0.341301 8 1 0 1.263834 0.440348 1.442573 9 1 0 -2.013146 1.511441 -0.350322 10 6 0 -1.478086 0.756778 0.189956 11 6 0 -1.246626 -0.493672 -0.357485 12 1 0 -1.452296 0.874134 1.256083 13 6 0 -0.540104 -1.526091 0.269903 14 1 0 -1.162511 -0.471999 -1.440496 15 1 0 -0.408993 -2.485120 -0.209077 16 1 0 -0.421627 -1.518520 1.331964 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3893344 3.8807363 2.3889586 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 228.5731139490 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) = -231.597013674 A.U. after 15 cycles Convg = 0.2809D-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 -0.022974347 -0.014844206 -0.006306253 2 1 -0.002226824 -0.000481798 -0.005408459 3 1 0.003837402 0.004134293 -0.001220853 4 6 -0.004552366 -0.005366834 0.010004608 5 6 0.005252161 -0.008241633 0.011871723 6 1 0.000546732 0.003261946 -0.002246842 7 1 -0.001795910 -0.000659167 0.001132573 8 1 0.004605356 0.017976529 -0.002426983 9 1 0.002255728 0.000793000 -0.000768939 10 6 0.005703154 0.012516592 0.017013460 11 6 0.009281864 0.005741367 -0.000418030 12 1 -0.002292702 -0.003840345 -0.001307254 13 6 0.009775871 0.014298957 -0.022161260 14 1 -0.000519937 -0.021034089 0.004466350 15 1 -0.003210626 0.000152606 -0.004984551 16 1 -0.003685556 -0.004407217 0.002760710 ------------------------------------------------------------------- Cartesian Forces: Max 0.022974347 RMS 0.008622295 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.020515123 RMS 0.005607367 Search for a local minimum. Step number 7 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 Eigenvalues --- 0.01318 0.01797 0.01932 0.01951 0.01991 Eigenvalues --- 0.02092 0.02201 0.02598 0.02649 0.02674 Eigenvalues --- 0.02758 0.02868 0.02999 0.03705 0.09428 Eigenvalues --- 0.10493 0.11641 0.13514 0.14202 0.14848 Eigenvalues --- 0.15091 0.15410 0.15658 0.15706 0.15970 Eigenvalues --- 0.16153 0.31609 0.32628 0.32753 0.34114 Eigenvalues --- 0.34333 0.34654 0.35328 0.35830 0.36030 Eigenvalues --- 0.37033 0.43157 0.43751 0.45925 0.50546 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.31041374D-02. Quartic linear search produced a step of 0.01349. Iteration 1 RMS(Cart)= 0.04531382 RMS(Int)= 0.00229840 Iteration 2 RMS(Cart)= 0.00216355 RMS(Int)= 0.00074695 Iteration 3 RMS(Cart)= 0.00000330 RMS(Int)= 0.00074695 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00074695 Iteration 1 RMS(Cart)= 0.00008732 RMS(Int)= 0.00005043 Iteration 2 RMS(Cart)= 0.00004557 RMS(Int)= 0.00005635 Iteration 3 RMS(Cart)= 0.00002380 RMS(Int)= 0.00006335 Iteration 4 RMS(Cart)= 0.00001244 RMS(Int)= 0.00006777 Iteration 5 RMS(Cart)= 0.00000651 RMS(Int)= 0.00007027 Iteration 6 RMS(Cart)= 0.00000342 RMS(Int)= 0.00007164 Iteration 7 RMS(Cart)= 0.00000180 RMS(Int)= 0.00007238 Iteration 8 RMS(Cart)= 0.00000095 RMS(Int)= 0.00007278 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04099 -0.00566 0.00023 -0.01463 -0.01445 2.02654 R2 2.02081 0.00454 -0.00003 0.00780 0.00780 2.02862 R3 2.64474 -0.02008 0.00063 -0.03933 -0.03884 2.60590 R4 5.12076 -0.00455 0.00135 -0.00070 0.00140 5.12216 R5 4.15739 -0.00611 0.00000 0.00000 0.00000 4.15739 R6 5.43534 0.00421 0.00138 0.13435 0.13586 5.57119 R7 4.79765 0.00095 0.00130 0.04842 0.04986 4.84751 R8 4.84399 0.00050 0.00127 0.04235 0.04371 4.88770 R9 5.25888 -0.00371 0.00098 0.04781 0.04867 5.30755 R10 2.61572 -0.00848 0.00044 -0.01855 -0.01801 2.59771 R11 2.05524 -0.01151 0.00038 -0.02408 -0.02242 2.03282 R12 5.21893 -0.00547 0.00154 0.00714 0.00930 5.22823 R13 5.26771 0.00512 0.00281 0.06162 0.06665 5.33436 R14 5.45979 -0.00339 0.00120 0.03014 0.03092 5.49071 R15 5.10615 -0.00424 0.00142 0.00985 0.01240 5.11855 R16 5.98511 0.00785 0.00252 0.20522 0.20679 6.19191 R17 5.27858 -0.00351 0.00112 0.06327 0.06444 5.34303 R18 2.02687 0.00184 -0.00007 0.00397 0.00430 2.03117 R19 2.02540 0.00034 0.00006 0.00091 0.00072 2.02612 R20 4.84508 -0.00018 0.00154 0.02094 0.02280 4.86788 R21 4.15739 -0.00138 0.00000 0.00000 -0.00001 4.15738 R22 5.12218 -0.00344 0.00142 0.01301 0.01555 5.13773 R23 4.82169 0.00174 -0.00031 0.03007 0.02917 4.85086 R24 5.51120 0.00228 0.00131 0.17336 0.17366 5.68486 R25 4.79411 0.00115 -0.00030 0.01835 0.01743 4.81154 R26 5.33779 -0.00309 0.00107 0.01923 0.02001 5.35780 R27 4.84263 0.00080 0.00162 0.03167 0.03375 4.87638 R28 6.09858 0.00640 0.00286 0.21496 0.21598 6.31456 R29 5.50823 0.00531 0.00169 0.16448 0.16577 5.67400 R30 2.02448 0.00086 0.00005 0.00160 0.00147 2.02596 R31 2.61636 -0.00930 0.00046 -0.02078 -0.02001 2.59635 R32 2.02744 0.00164 -0.00007 0.00334 0.00371 2.03116 R33 2.64472 -0.02052 0.00063 -0.04037 -0.04005 2.60467 R34 2.05317 -0.01095 0.00037 -0.02347 -0.02218 2.03099 R35 2.04086 -0.00590 0.00022 -0.01498 -0.01483 2.02603 R36 2.01950 0.00519 -0.00004 0.00901 0.00895 2.02846 A1 2.01711 0.00023 -0.00024 -0.00155 -0.00316 2.01395 A2 2.11435 -0.00431 0.00010 -0.01957 -0.02067 2.09368 A3 2.09258 0.00195 -0.00024 -0.00715 -0.00856 2.08402 A4 2.17047 -0.00225 -0.00028 -0.02726 -0.02874 2.14173 A5 1.99523 -0.00102 0.00007 0.01969 0.01956 2.01479 A6 2.00592 0.00322 -0.00025 0.03971 0.03925 2.04518 A7 2.07902 0.00329 -0.00020 0.00543 0.00477 2.08379 A8 2.11257 -0.00343 -0.00002 -0.01385 -0.01400 2.09857 A9 2.01652 -0.00080 -0.00028 -0.00640 -0.00706 2.00946 A10 2.11801 -0.00455 0.00002 -0.01806 -0.01835 2.09965 A11 2.02205 -0.00096 -0.00025 -0.00625 -0.00696 2.01509 A12 2.08024 0.00436 -0.00018 0.00942 0.00884 2.08907 A13 2.18145 -0.00346 -0.00025 -0.03020 -0.03179 2.14966 A14 1.97041 0.00623 -0.00036 0.04804 0.04838 2.01879 A15 2.00698 -0.00273 0.00008 0.01286 0.01239 2.01937 A16 2.11477 -0.00438 0.00011 -0.02012 -0.02117 2.09360 A17 2.09007 0.00193 -0.00025 -0.00727 -0.00877 2.08131 A18 2.01928 0.00029 -0.00024 -0.00115 -0.00273 2.01654 D1 3.14038 0.00006 -0.00015 -0.01979 -0.02000 3.12038 D2 -0.51826 0.00094 -0.00130 0.06222 0.06164 -0.45662 D3 0.37747 0.00654 0.00127 0.06750 0.06822 0.44569 D4 3.00201 0.00742 0.00012 0.14951 0.14986 -3.13131 D5 -0.43229 -0.00479 -0.00125 -0.03383 -0.03500 -0.46729 D6 3.13390 -0.00209 0.00036 0.00744 0.00809 -3.14120 D7 -3.05404 -0.00456 -0.00016 -0.11091 -0.11238 3.11677 D8 0.51215 -0.00186 0.00145 -0.06964 -0.06929 0.44285 D9 3.12265 -0.00161 0.00031 0.00726 0.00781 3.13046 D10 0.52558 -0.00120 0.00148 -0.06145 -0.06083 0.46475 D11 -0.40794 -0.00519 -0.00117 -0.03811 -0.03942 -0.44736 D12 -3.00501 -0.00479 0.00000 -0.10682 -0.10806 -3.11307 D13 3.12487 -0.00050 -0.00021 -0.02359 -0.02376 3.10111 D14 0.36124 0.00605 0.00122 0.06438 0.06498 0.42623 D15 -0.57120 0.00150 -0.00150 0.05552 0.05469 -0.51651 D16 2.94836 0.00806 -0.00007 0.14349 0.14343 3.09179 Item Value Threshold Converged? Maximum Force 0.021153 0.000450 NO RMS Force 0.005578 0.000300 NO Maximum Displacement 0.209732 0.001800 NO RMS Displacement 0.046802 0.001200 NO Predicted change in Energy=-8.394930D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.136844 0.019333 0.056298 2 1 0 -0.128358 0.265177 1.100104 3 1 0 0.827653 -0.033204 -0.412083 4 6 0 -1.246830 0.306637 -0.709846 5 6 0 -1.309513 0.038636 -2.056658 6 1 0 -0.401542 0.006762 -2.631000 7 1 0 -2.193015 0.279052 -2.614498 8 1 0 -2.178550 0.353167 -0.174209 9 1 0 -1.516916 -2.348369 -3.002610 10 6 0 -1.589160 -2.141055 -1.953238 11 6 0 -0.523783 -2.390649 -1.122364 12 1 0 -2.586245 -2.130371 -1.552001 13 6 0 -0.547533 -2.134854 0.231816 14 1 0 0.445413 -2.358937 -1.585770 15 1 0 0.300427 -2.384188 0.838660 16 1 0 -1.490589 -2.106239 0.743719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072400 0.000000 3 H 1.073497 1.813752 0.000000 4 C 1.378981 2.128054 2.123119 0.000000 5 C 2.416631 3.378104 2.697641 1.374648 0.000000 6 H 2.700332 3.750005 2.536949 2.120205 1.074847 7 H 3.380598 4.249854 3.751343 2.126905 1.072176 8 H 2.081620 2.415554 3.040251 1.075720 2.097086 9 H 4.107009 5.058752 4.191398 3.518348 2.575972 10 C 3.288576 4.152926 3.557975 2.766661 2.199989 11 C 2.710531 3.485561 2.808634 2.822822 2.718769 12 H 3.634200 4.337455 4.165600 2.905558 2.566966 13 C 2.199998 2.586461 2.592813 2.708620 3.246812 14 H 2.948148 3.798566 2.632998 3.276617 3.008298 15 H 2.565191 2.696543 2.714673 3.468777 4.104248 16 H 2.612131 2.757952 3.317771 2.827409 3.532051 6 7 8 9 10 6 H 0.000000 7 H 1.812124 0.000000 8 H 3.051815 2.441457 0.000000 9 H 2.632261 2.740635 3.966851 0.000000 10 C 2.546157 2.580469 3.119851 1.072090 0.000000 11 C 2.835226 3.484265 3.341524 2.126834 1.373928 12 H 3.241065 2.662488 2.869231 1.815283 1.074841 13 C 3.578204 4.078732 3.002552 3.383312 2.420638 14 H 2.721464 3.870216 4.029044 2.420389 2.078941 15 H 4.271761 5.023385 3.829405 4.249632 3.379993 16 H 4.127896 4.178592 2.713772 3.754237 2.698982 11 12 13 14 15 11 C 0.000000 12 H 2.122753 0.000000 13 C 1.378332 2.708942 0.000000 14 H 1.074752 3.040450 2.083212 0.000000 15 H 2.127200 3.756669 1.072130 2.428892 0.000000 16 H 2.120817 2.543889 1.073414 3.039486 1.814940 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 -1.210294 -1.067846 0.270599 2 1 0 -1.599238 -1.955813 -0.187963 3 1 0 -1.112733 -1.106390 1.338959 4 6 0 -1.365381 0.153020 -0.351512 5 6 0 -0.911195 1.329059 0.196488 6 1 0 -0.818179 1.412288 1.264064 7 1 0 -1.053492 2.256725 -0.321920 8 1 0 -1.467031 0.116641 -1.421801 9 1 0 1.588023 1.937613 0.335076 10 6 0 1.238099 1.076707 -0.199501 11 6 0 1.347746 -0.175510 0.355124 12 1 0 1.191990 1.183621 -1.268017 13 6 0 0.906382 -1.319950 -0.273568 14 1 0 1.361108 -0.209374 1.429259 15 1 0 1.051409 -2.275521 0.190452 16 1 0 0.826006 -1.332661 -1.343893 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5239754 3.8159525 2.4038625 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 229.4821486109 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) = -231.606207225 A.U. after 14 cycles Convg = 0.3708D-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 -0.006452673 -0.011142232 0.001793936 2 1 -0.000140640 -0.001498654 0.001490444 3 1 0.000980612 -0.000911087 0.000841189 4 6 -0.005898673 -0.001571844 0.004736108 5 6 -0.001296460 -0.007880622 -0.001151010 6 1 -0.000792036 0.000683813 -0.000344463 7 1 -0.001571186 -0.001249066 -0.000499688 8 1 -0.001798158 0.011851712 -0.001205462 9 1 0.000387186 0.001396835 -0.001360483 10 6 -0.000248081 0.011735163 0.001548731 11 6 0.006347012 0.002188896 -0.003123643 12 1 0.000115482 -0.001039551 -0.000864866 13 6 0.006092184 0.010279513 -0.003305656 14 1 0.002890051 -0.014864070 -0.001057740 15 1 0.001355038 0.001424960 0.000914595 16 1 0.000030342 0.000596236 0.001588008 ------------------------------------------------------------------- Cartesian Forces: Max 0.014864070 RMS 0.004663562 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010376964 RMS 0.002607479 Search for a local minimum. Step number 8 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 Trust test= 1.10D+00 RLast= 5.43D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00874 0.01807 0.01957 0.01972 0.02002 Eigenvalues --- 0.02106 0.02269 0.02595 0.02664 0.02703 Eigenvalues --- 0.02762 0.02891 0.03065 0.04025 0.10188 Eigenvalues --- 0.10807 0.12105 0.13724 0.14392 0.15176 Eigenvalues --- 0.15345 0.15409 0.15633 0.15679 0.15970 Eigenvalues --- 0.16687 0.30300 0.32063 0.32495 0.33780 Eigenvalues --- 0.34260 0.34295 0.35100 0.35664 0.35796 Eigenvalues --- 0.37014 0.43380 0.43900 0.45945 0.53251 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.35891040D-03. Quartic linear search produced a step of 0.61762. Iteration 1 RMS(Cart)= 0.04312737 RMS(Int)= 0.02978820 Iteration 2 RMS(Cart)= 0.03161405 RMS(Int)= 0.00176121 Iteration 3 RMS(Cart)= 0.00052201 RMS(Int)= 0.00167156 Iteration 4 RMS(Cart)= 0.00000117 RMS(Int)= 0.00167156 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00167156 Iteration 1 RMS(Cart)= 0.00010878 RMS(Int)= 0.00006484 Iteration 2 RMS(Cart)= 0.00005629 RMS(Int)= 0.00007226 Iteration 3 RMS(Cart)= 0.00002921 RMS(Int)= 0.00008151 Iteration 4 RMS(Cart)= 0.00001524 RMS(Int)= 0.00008782 Iteration 5 RMS(Cart)= 0.00000803 RMS(Int)= 0.00009177 Iteration 6 RMS(Cart)= 0.00000431 RMS(Int)= 0.00009421 Iteration 7 RMS(Cart)= 0.00000237 RMS(Int)= 0.00009574 Iteration 8 RMS(Cart)= 0.00000136 RMS(Int)= 0.00009671 Iteration 9 RMS(Cart)= 0.00000082 RMS(Int)= 0.00009734 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02654 0.00248 -0.00892 0.00990 0.00034 2.02688 R2 2.02862 0.00137 0.00482 0.00154 0.00673 2.03535 R3 2.60590 0.00015 -0.02399 0.01481 -0.00855 2.59735 R4 5.12216 -0.00064 0.00087 0.06313 0.06596 5.18812 R5 4.15739 -0.01038 0.00000 0.00000 0.00000 4.15740 R6 5.57119 0.00713 0.08391 0.24248 0.32547 5.89667 R7 4.84751 -0.00201 0.03079 0.01419 0.04630 4.89381 R8 4.88770 -0.00254 0.02700 0.00171 0.02985 4.91756 R9 5.30755 -0.00290 0.03006 -0.05197 -0.02347 5.28408 R10 2.59771 0.00334 -0.01112 0.01616 0.00608 2.60379 R11 2.03282 -0.00379 -0.01385 -0.00154 -0.01193 2.02089 R12 5.22823 -0.00201 0.00575 0.00897 0.01526 5.24349 R13 5.33436 0.00023 0.04116 0.06558 0.11213 5.44649 R14 5.49071 -0.00171 0.01910 -0.02619 -0.00971 5.48100 R15 5.11855 -0.00009 0.00766 0.08247 0.09281 5.21136 R16 6.19191 0.00412 0.12772 0.20118 0.32714 6.51905 R17 5.34303 -0.00269 0.03980 -0.03938 -0.00051 5.34252 R18 2.03117 0.00063 0.00265 -0.00249 0.00097 2.03214 R19 2.02612 0.00156 0.00044 0.00550 0.00514 2.03126 R20 4.86788 -0.00109 0.01408 -0.00658 0.00874 4.87662 R21 4.15738 -0.00350 -0.00001 0.00000 0.00002 4.15739 R22 5.13773 -0.00083 0.00960 0.03434 0.04593 5.18366 R23 4.85086 -0.00108 0.01802 -0.01020 0.00726 4.85812 R24 5.68486 0.00254 0.10725 0.14606 0.25042 5.93528 R25 4.81154 -0.00149 0.01077 -0.01853 -0.00841 4.80313 R26 5.35780 -0.00128 0.01236 -0.01079 -0.00021 5.35759 R27 4.87638 -0.00054 0.02085 0.00225 0.02457 4.90095 R28 6.31456 0.00321 0.13340 0.18294 0.31335 6.62791 R29 5.67400 0.00757 0.10238 0.24992 0.34969 6.02370 R30 2.02596 0.00167 0.00091 0.00516 0.00540 2.03136 R31 2.59635 0.00314 -0.01236 0.01585 0.00519 2.60153 R32 2.03116 0.00066 0.00229 -0.00236 0.00101 2.03217 R33 2.60467 0.00048 -0.02474 0.01593 -0.00868 2.59599 R34 2.03099 -0.00359 -0.01370 -0.00128 -0.01189 2.01910 R35 2.02603 0.00231 -0.00916 0.00981 -0.00006 2.02597 R36 2.02846 0.00155 0.00553 0.00177 0.00753 2.03599 A1 2.01395 -0.00174 -0.00195 -0.00434 -0.00771 2.00624 A2 2.09368 -0.00132 -0.01277 0.01414 0.00059 2.09427 A3 2.08402 0.00262 -0.00529 0.02247 0.01669 2.10071 A4 2.14173 0.00223 -0.01775 0.01407 -0.00581 2.13592 A5 2.01479 -0.00221 0.01208 0.00717 0.01830 2.03308 A6 2.04518 0.00025 0.02424 0.00103 0.02265 2.06783 A7 2.08379 0.00055 0.00295 0.00467 0.00751 2.09130 A8 2.09857 -0.00046 -0.00865 0.00463 -0.00397 2.09460 A9 2.00946 -0.00067 -0.00436 -0.00463 -0.00972 1.99974 A10 2.09965 -0.00068 -0.01134 0.00359 -0.00819 2.09146 A11 2.01509 -0.00090 -0.00430 -0.00714 -0.01248 2.00261 A12 2.08907 0.00079 0.00546 0.00280 0.00831 2.09738 A13 2.14966 0.00192 -0.01963 0.01370 -0.00831 2.14135 A14 2.01879 0.00176 0.02988 0.01055 0.03999 2.05878 A15 2.01937 -0.00328 0.00765 0.00212 0.00718 2.02655 A16 2.09360 -0.00112 -0.01308 0.01605 0.00231 2.09591 A17 2.08131 0.00264 -0.00542 0.02345 0.01731 2.09861 A18 2.01654 -0.00185 -0.00169 -0.00441 -0.00742 2.00912 D1 3.12038 -0.00033 -0.01235 0.03052 0.01877 3.13915 D2 -0.45662 0.00033 0.03807 0.08692 0.12651 -0.33011 D3 0.44569 0.00118 0.04214 -0.04570 -0.00300 0.44269 D4 -3.13131 0.00184 0.09256 0.01070 0.10474 -3.02657 D5 -0.46729 -0.00268 -0.02162 -0.00297 -0.02540 -0.49268 D6 -3.14120 -0.00111 0.00499 -0.01301 -0.00821 3.13377 D7 3.11677 -0.00279 -0.06941 -0.06178 -0.13398 2.98279 D8 0.44285 -0.00121 -0.04280 -0.07182 -0.11679 0.32606 D9 3.13046 -0.00078 0.00482 -0.00795 -0.00301 3.12744 D10 0.46475 -0.00083 -0.03757 -0.07011 -0.10998 0.35477 D11 -0.44736 -0.00302 -0.02434 -0.01166 -0.03714 -0.48450 D12 -3.11307 -0.00307 -0.06674 -0.07382 -0.14411 3.02601 D13 3.10111 -0.00031 -0.01467 0.03578 0.02194 3.12305 D14 0.42623 0.00096 0.04013 -0.04698 -0.00665 0.41957 D15 -0.51651 0.00098 0.03378 0.10005 0.13535 -0.38116 D16 3.09179 0.00225 0.08858 0.01730 0.10676 -3.08463 Item Value Threshold Converged? Maximum Force 0.005802 0.000450 NO RMS Force 0.001730 0.000300 NO Maximum Displacement 0.294250 0.001800 NO RMS Displacement 0.067634 0.001200 NO Predicted change in Energy=-6.717614D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.194656 0.026033 0.080905 2 1 0 -0.208550 0.267012 1.125971 3 1 0 0.787612 -0.060425 -0.352375 4 6 0 -1.277987 0.329555 -0.708653 5 6 0 -1.311674 0.044872 -2.056367 6 1 0 -0.395450 0.007236 -2.618080 7 1 0 -2.181940 0.292590 -2.636605 8 1 0 -2.202698 0.507405 -0.201787 9 1 0 -1.540652 -2.346725 -2.998338 10 6 0 -1.586348 -2.135090 -1.945418 11 6 0 -0.502090 -2.411916 -1.143560 12 1 0 -2.578278 -2.129484 -1.530113 13 6 0 -0.490617 -2.150432 0.205016 14 1 0 0.453279 -2.514647 -1.610812 15 1 0 0.370568 -2.398731 0.793322 16 1 0 -1.415906 -2.086356 0.753217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072579 0.000000 3 H 1.077059 1.812474 0.000000 4 C 1.374458 2.124489 2.132069 0.000000 5 C 2.411642 3.375426 2.705860 1.377865 0.000000 6 H 2.706509 3.757703 2.556879 2.128067 1.075363 7 H 3.377160 4.248752 3.763053 2.129670 1.074897 8 H 2.084194 2.407770 3.047468 1.069408 2.108868 9 H 4.113809 5.061228 4.201083 3.531872 2.580596 10 C 3.273109 4.135438 3.532379 2.774734 2.199997 11 C 2.745437 3.523292 2.796214 2.882156 2.743073 12 H 3.594897 4.291105 4.122777 2.900418 2.570808 13 C 2.200000 2.602260 2.512505 2.757731 3.256892 14 H 3.120382 3.957982 2.778245 3.449733 3.140815 15 H 2.589691 2.748130 2.637086 3.523806 4.113619 16 H 2.530937 2.671141 3.190959 2.827139 3.527997 6 7 8 9 10 6 H 0.000000 7 H 1.809231 0.000000 8 H 3.058559 2.444363 0.000000 9 H 2.645225 2.740088 4.050315 0.000000 10 C 2.541706 2.593472 3.225355 1.074950 0.000000 11 C 2.835115 3.516452 3.507340 2.126749 1.376672 12 H 3.242528 2.692183 2.976355 1.810952 1.075377 13 C 3.554498 4.111416 3.187602 3.376770 2.413551 14 H 2.845140 3.984622 4.262905 2.434992 2.101453 15 H 4.244187 5.052020 4.007189 4.246428 3.376348 16 H 4.097573 4.211542 2.873790 3.762648 2.704452 11 12 13 14 15 11 C 0.000000 12 H 2.130669 0.000000 13 C 1.373740 2.714671 0.000000 14 H 1.068461 3.056993 2.078659 0.000000 15 H 2.124433 3.763846 1.072099 2.408347 0.000000 16 H 2.130449 2.562531 1.077400 3.043997 1.814022 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 -1.110977 -1.167942 0.250409 2 1 0 -1.434413 -2.076894 -0.218229 3 1 0 -0.936115 -1.240721 1.310684 4 6 0 -1.410583 0.044893 -0.322654 5 6 0 -1.022302 1.242038 0.238231 6 1 0 -0.889519 1.315721 1.302817 7 1 0 -1.271138 2.168626 -0.246452 8 1 0 -1.679047 0.030022 -1.357710 9 1 0 1.420031 2.075100 0.260445 10 6 0 1.123414 1.172534 -0.242456 11 6 0 1.395527 -0.050432 0.328101 12 1 0 1.029915 1.262069 -1.310013 13 6 0 1.029036 -1.239140 -0.254839 14 1 0 1.587785 -0.081432 1.378665 15 1 0 1.277307 -2.168717 0.218070 16 1 0 0.870504 -1.295483 -1.319021 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5531043 3.7403856 2.3686826 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 228.7656235006 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) = -231.612896367 A.U. after 14 cycles Convg = 0.4552D-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 0.004715053 -0.011760533 0.001021035 2 1 -0.000134941 -0.001129342 0.001523161 3 1 -0.002606593 0.002132120 0.000762147 4 6 0.000459535 0.000525789 0.001555419 5 6 -0.004462152 -0.011285357 -0.003407518 6 1 -0.000971231 -0.000778837 0.001221793 7 1 -0.000080074 -0.000668293 0.000485583 8 1 -0.005196884 0.005479282 -0.000090324 9 1 0.000108284 0.000663402 0.000329293 10 6 0.000346413 0.013151634 -0.005195321 11 6 0.000903736 -0.000376902 0.002135907 12 1 0.001691034 0.001121860 0.000272070 13 6 -0.002670360 0.011866633 0.004859432 14 1 0.003997573 -0.007924672 -0.004787688 15 1 0.001579845 0.001311475 0.000894441 16 1 0.002320761 -0.002328260 -0.001579431 ------------------------------------------------------------------- Cartesian Forces: Max 0.013151634 RMS 0.004333997 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004839458 RMS 0.001964042 Search for a local minimum. Step number 9 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 Trust test= 9.96D-01 RLast= 8.11D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00686 0.01816 0.01958 0.01975 0.02002 Eigenvalues --- 0.02109 0.02512 0.02569 0.02633 0.02713 Eigenvalues --- 0.02766 0.02882 0.03047 0.04003 0.10383 Eigenvalues --- 0.10663 0.12454 0.13858 0.14937 0.15167 Eigenvalues --- 0.15232 0.15390 0.15551 0.15711 0.15949 Eigenvalues --- 0.17024 0.28144 0.31499 0.32418 0.33607 Eigenvalues --- 0.34245 0.34368 0.35281 0.35876 0.36341 Eigenvalues --- 0.36997 0.43579 0.44101 0.45870 0.54101 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.54419931D-03. Quartic linear search produced a step of 0.51074. Iteration 1 RMS(Cart)= 0.04320631 RMS(Int)= 0.01246854 Iteration 2 RMS(Cart)= 0.00766321 RMS(Int)= 0.00124986 Iteration 3 RMS(Cart)= 0.00003897 RMS(Int)= 0.00124947 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00124947 Iteration 1 RMS(Cart)= 0.00015877 RMS(Int)= 0.00011217 Iteration 2 RMS(Cart)= 0.00008229 RMS(Int)= 0.00012442 Iteration 3 RMS(Cart)= 0.00004312 RMS(Int)= 0.00014134 Iteration 4 RMS(Cart)= 0.00002302 RMS(Int)= 0.00015430 Iteration 5 RMS(Cart)= 0.00001266 RMS(Int)= 0.00016334 Iteration 6 RMS(Cart)= 0.00000726 RMS(Int)= 0.00016955 Iteration 7 RMS(Cart)= 0.00000437 RMS(Int)= 0.00017380 Iteration 8 RMS(Cart)= 0.00000276 RMS(Int)= 0.00017674 Iteration 9 RMS(Cart)= 0.00000182 RMS(Int)= 0.00017876 Iteration 10 RMS(Cart)= 0.00000123 RMS(Int)= 0.00018017 Iteration 11 RMS(Cart)= 0.00000085 RMS(Int)= 0.00018115 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02688 0.00259 0.00017 0.00427 0.00389 2.03077 R2 2.03535 -0.00279 0.00344 -0.01158 -0.00791 2.02743 R3 2.59735 0.00454 -0.00437 0.00734 0.00340 2.60075 R4 5.18812 -0.00150 0.03369 0.00573 0.04115 5.22927 R5 4.15740 -0.00465 0.00000 0.00000 0.00000 4.15740 R6 5.89667 0.00263 0.16623 0.06395 0.22913 6.12580 R7 4.89381 -0.00229 0.02365 -0.02388 0.00112 4.89493 R8 4.91756 -0.00246 0.01525 -0.02064 -0.00439 4.91317 R9 5.28408 -0.00029 -0.01199 0.04877 0.03580 5.31988 R10 2.60379 0.00353 0.00310 0.00342 0.00721 2.61099 R11 2.02089 0.00273 -0.00609 0.01338 0.00973 2.03062 R12 5.24349 -0.00077 0.00779 0.04660 0.05456 5.29805 R13 5.44649 -0.00128 0.05727 0.04836 0.10966 5.55615 R14 5.48100 -0.00065 -0.00496 -0.01454 -0.02124 5.45976 R15 5.21136 -0.00140 0.04740 0.00042 0.04987 5.26123 R16 6.51905 0.00267 0.16708 0.11450 0.28004 6.79909 R17 5.34252 -0.00026 -0.00026 0.04715 0.04591 5.38842 R18 2.03214 0.00005 0.00050 -0.00158 -0.00051 2.03164 R19 2.03126 0.00042 0.00263 -0.00134 0.00095 2.03221 R20 4.87662 -0.00129 0.00446 0.03028 0.03510 4.91172 R21 4.15739 -0.00415 0.00001 0.00000 0.00000 4.15740 R22 5.18366 -0.00059 0.02346 0.04768 0.07247 5.25613 R23 4.85812 -0.00298 0.00371 -0.09434 -0.09143 4.76669 R24 5.93528 0.00161 0.12790 0.12923 0.25456 6.18984 R25 4.80313 -0.00292 -0.00430 -0.07935 -0.08445 4.71868 R26 5.35759 -0.00001 -0.00011 0.00787 0.00696 5.36455 R27 4.90095 -0.00142 0.01255 0.01936 0.03250 4.93345 R28 6.62791 0.00222 0.16004 0.09479 0.25308 6.88099 R29 6.02370 0.00205 0.17860 0.03705 0.21374 6.23743 R30 2.03136 0.00024 0.00276 -0.00209 0.00047 2.03183 R31 2.60153 0.00361 0.00265 0.00334 0.00733 2.60886 R32 2.03217 0.00032 0.00052 -0.00081 0.00056 2.03272 R33 2.59599 0.00484 -0.00443 0.00841 0.00409 2.60008 R34 2.01910 0.00256 -0.00607 0.01196 0.00909 2.02819 R35 2.02597 0.00270 -0.00003 0.00527 0.00450 2.03048 R36 2.03599 -0.00287 0.00385 -0.01196 -0.00787 2.02812 A1 2.00624 0.00020 -0.00394 0.00214 -0.00233 2.00391 A2 2.09427 0.00002 0.00030 -0.00004 0.00028 2.09455 A3 2.10071 -0.00118 0.00852 -0.01836 -0.00988 2.09083 A4 2.13592 0.00040 -0.00297 -0.00429 -0.00883 2.12709 A5 2.03308 0.00169 0.00934 0.02252 0.03127 2.06435 A6 2.06783 -0.00201 0.01157 -0.01451 -0.00507 2.06276 A7 2.09130 -0.00126 0.00384 -0.00464 -0.00100 2.09030 A8 2.09460 -0.00039 -0.00203 0.00102 -0.00092 2.09368 A9 1.99974 0.00072 -0.00496 0.00804 0.00283 2.00258 A10 2.09146 0.00015 -0.00419 0.00624 0.00175 2.09321 A11 2.00261 0.00054 -0.00638 0.00810 0.00120 2.00381 A12 2.09738 -0.00165 0.00424 -0.00859 -0.00435 2.09303 A13 2.14135 0.00056 -0.00425 -0.00118 -0.00751 2.13384 A14 2.05878 -0.00230 0.02043 -0.02106 -0.00139 2.05739 A15 2.02655 0.00189 0.00366 0.02871 0.03050 2.05705 A16 2.09591 0.00006 0.00118 -0.00101 0.00030 2.09621 A17 2.09861 -0.00099 0.00884 -0.01661 -0.00783 2.09079 A18 2.00912 0.00006 -0.00379 0.00113 -0.00320 2.00592 D1 3.13915 -0.00051 0.00959 0.01319 0.02296 -3.12107 D2 -0.33011 -0.00062 0.06461 0.02349 0.08953 -0.24058 D3 0.44269 0.00190 -0.00153 0.05445 0.05301 0.49570 D4 -3.02657 0.00180 0.05350 0.06475 0.11958 -2.90699 D5 -0.49268 -0.00120 -0.01297 0.00246 -0.01153 -0.50422 D6 3.13377 0.00078 -0.00419 -0.01000 -0.01444 3.11934 D7 2.98279 -0.00176 -0.06843 -0.01467 -0.08454 2.89825 D8 0.32606 0.00022 -0.05965 -0.02713 -0.08744 0.23862 D9 3.12744 0.00092 -0.00154 -0.00778 -0.00905 3.11839 D10 0.35477 0.00010 -0.05617 -0.03384 -0.09097 0.26379 D11 -0.48450 -0.00124 -0.01897 0.00821 -0.01208 -0.49658 D12 3.02601 -0.00206 -0.07360 -0.01785 -0.09400 2.93201 D13 3.12305 -0.00021 0.01120 0.01991 0.03130 -3.12883 D14 0.41957 0.00206 -0.00340 0.06268 0.05912 0.47869 D15 -0.38116 -0.00022 0.06913 0.03591 0.10698 -0.27418 D16 -3.08463 0.00205 0.05453 0.07868 0.13480 -2.94984 Item Value Threshold Converged? Maximum Force 0.003978 0.000450 NO RMS Force 0.001551 0.000300 NO Maximum Displacement 0.256954 0.001800 NO RMS Displacement 0.048095 0.001200 NO Predicted change in Energy=-2.352504D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.208256 0.026824 0.085667 2 1 0 -0.211722 0.258151 1.135105 3 1 0 0.766497 -0.038903 -0.357718 4 6 0 -1.293921 0.353118 -0.694680 5 6 0 -1.340450 0.052383 -2.042430 6 1 0 -0.428190 -0.004099 -2.608488 7 1 0 -2.212958 0.303293 -2.618850 8 1 0 -2.209731 0.627065 -0.203841 9 1 0 -1.509342 -2.353711 -3.010867 10 6 0 -1.555312 -2.135511 -1.959045 11 6 0 -0.481241 -2.436323 -1.145530 12 1 0 -2.548584 -2.105813 -1.547225 13 6 0 -0.477955 -2.153534 0.200994 14 1 0 0.459656 -2.650621 -1.615322 15 1 0 0.381756 -2.392186 0.799705 16 1 0 -1.405631 -2.109235 0.738847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074636 0.000000 3 H 1.072871 1.809329 0.000000 4 C 1.376256 2.127977 2.124275 0.000000 5 C 2.410667 3.378326 2.699224 1.381678 0.000000 6 H 2.703294 3.759005 2.548422 2.130669 1.075095 7 H 3.377822 4.254311 3.755925 2.132965 1.075401 8 H 2.109504 2.433292 3.053706 1.074559 2.113366 9 H 4.116832 5.068996 4.192492 3.569041 2.599170 10 C 3.266666 4.136256 3.514372 2.803608 2.199999 11 C 2.767212 3.540357 2.815159 2.940186 2.781425 12 H 3.562529 4.271315 4.083724 2.889178 2.522424 13 C 2.200000 2.599936 2.516443 2.784123 3.262348 14 H 3.241633 4.059132 2.914926 3.597925 3.275520 15 H 2.590285 2.736603 2.650584 3.546516 4.125486 16 H 2.534384 2.680849 3.194819 2.851432 3.523115 6 7 8 9 10 6 H 0.000000 7 H 1.811076 0.000000 8 H 3.058526 2.436618 0.000000 9 H 2.617533 2.776405 4.153910 0.000000 10 C 2.497017 2.610672 3.337789 1.075199 0.000000 11 C 2.838798 3.560198 3.641264 2.131502 1.380552 12 H 3.168525 2.657972 3.064004 1.812106 1.075671 13 C 3.537759 4.122834 3.300708 3.379332 2.413875 14 H 2.962892 4.107986 4.456583 2.431596 2.107980 15 H 4.239664 5.068004 4.103509 4.254197 3.380653 16 H 4.073284 4.212624 3.003760 3.759107 2.702169 11 12 13 14 15 11 C 0.000000 12 H 2.131784 0.000000 13 C 1.375903 2.710359 0.000000 14 H 1.073273 3.057934 2.103619 0.000000 15 H 2.128533 3.765233 1.074483 2.430064 0.000000 16 H 2.124232 2.555871 1.073234 3.051968 1.810668 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 -1.073540 -1.194105 0.265480 2 1 0 -1.374095 -2.120649 -0.188422 3 1 0 -0.889326 -1.248699 1.321007 4 6 0 -1.444686 0.003072 -0.302936 5 6 0 -1.059730 1.216323 0.234527 6 1 0 -0.882189 1.299543 1.291590 7 1 0 -1.350163 2.133197 -0.246596 8 1 0 -1.833568 -0.007844 -1.304599 9 1 0 1.380354 2.111438 0.255632 10 6 0 1.088792 1.202047 -0.238386 11 6 0 1.431335 -0.018821 0.307570 12 1 0 0.940797 1.292539 -1.299978 13 6 0 1.060337 -1.211459 -0.269564 14 1 0 1.761836 -0.037057 1.328526 15 1 0 1.335924 -2.142044 0.191496 16 1 0 0.895381 -1.262766 -1.328804 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5727628 3.6668485 2.3338324 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 227.9052937286 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) = -231.614962364 A.U. after 13 cycles Convg = 0.1500D-08 -V/T = 2.0021 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001495346 -0.010178553 0.004359188 2 1 0.000002456 -0.000142265 -0.000085854 3 1 0.000001668 -0.000896731 0.000002515 4 6 -0.002634901 0.000556255 -0.002670896 5 6 -0.000004504 -0.011050913 -0.002612159 6 1 -0.001209695 0.000357547 0.001010118 7 1 0.000472499 -0.000538547 0.000448734 8 1 -0.001077352 -0.000702153 0.000553333 9 1 0.000062468 0.000432988 0.000616837 10 6 -0.002354182 0.012216002 -0.000723513 11 6 -0.000364015 -0.000797077 -0.002753715 12 1 0.001922631 0.000138558 -0.000325947 13 6 0.001845592 0.010925200 0.003392897 14 1 0.001732708 -0.001405599 -0.001029828 15 1 -0.000014866 0.000211216 -0.000171405 16 1 0.000124147 0.000874072 -0.000010305 ------------------------------------------------------------------- Cartesian Forces: Max 0.012216002 RMS 0.003486589 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006433216 RMS 0.001593985 Search for a local minimum. Step number 10 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 Trust test= 8.78D-01 RLast= 6.68D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00714 0.01819 0.01960 0.01996 0.02009 Eigenvalues --- 0.02121 0.02549 0.02612 0.02635 0.02758 Eigenvalues --- 0.02769 0.02893 0.03084 0.04164 0.10253 Eigenvalues --- 0.10465 0.12716 0.13866 0.14918 0.15151 Eigenvalues --- 0.15306 0.15368 0.15561 0.15832 0.15972 Eigenvalues --- 0.17202 0.26422 0.30545 0.32517 0.33592 Eigenvalues --- 0.34223 0.34459 0.35657 0.36022 0.36307 Eigenvalues --- 0.37136 0.43408 0.44122 0.45885 0.51964 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.68407987D-04. Quartic linear search produced a step of -0.00027. Iteration 1 RMS(Cart)= 0.02153296 RMS(Int)= 0.00026095 Iteration 2 RMS(Cart)= 0.00021928 RMS(Int)= 0.00008124 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00008124 Iteration 1 RMS(Cart)= 0.00000666 RMS(Int)= 0.00001277 Iteration 2 RMS(Cart)= 0.00000407 RMS(Int)= 0.00001405 Iteration 3 RMS(Cart)= 0.00000261 RMS(Int)= 0.00001617 Iteration 4 RMS(Cart)= 0.00000173 RMS(Int)= 0.00001806 Iteration 5 RMS(Cart)= 0.00000117 RMS(Int)= 0.00001951 Iteration 6 RMS(Cart)= 0.00000081 RMS(Int)= 0.00002058 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03077 0.00094 0.00000 -0.00030 -0.00038 2.03039 R2 2.02743 0.00024 0.00000 -0.00075 -0.00074 2.02669 R3 2.60075 0.00470 0.00000 0.00851 0.00859 2.60934 R4 5.22927 -0.00019 -0.00001 0.02344 0.02339 5.25266 R5 4.15740 -0.00643 0.00000 0.00000 0.00000 4.15740 R6 6.12580 0.00231 -0.00006 0.07255 0.07241 6.19821 R7 4.89493 -0.00181 0.00000 0.01018 0.01029 4.90522 R8 4.91317 -0.00192 0.00000 -0.00054 -0.00040 4.91277 R9 5.31988 -0.00078 -0.00001 0.01615 0.01610 5.33598 R10 2.61099 0.00257 0.00000 0.00313 0.00330 2.61430 R11 2.03062 0.00040 0.00000 0.00430 0.00432 2.03494 R12 5.29805 -0.00233 -0.00001 -0.02049 -0.02069 5.27737 R13 5.55615 -0.00113 -0.00003 0.01200 0.01202 5.56817 R14 5.45976 -0.00161 0.00001 -0.03853 -0.03865 5.42110 R15 5.26123 -0.00022 -0.00001 0.01975 0.01961 5.28084 R16 6.79909 0.00069 -0.00008 0.04396 0.04384 6.84294 R17 5.38842 -0.00113 -0.00001 -0.00384 -0.00392 5.38451 R18 2.03164 -0.00110 0.00000 -0.00519 -0.00513 2.02651 R19 2.03221 0.00011 0.00000 -0.00134 -0.00137 2.03084 R20 4.91172 -0.00154 -0.00001 -0.00779 -0.00766 4.90406 R21 4.15740 -0.00338 0.00000 0.00000 0.00000 4.15740 R22 5.25613 -0.00132 -0.00002 0.00507 0.00487 5.26100 R23 4.76669 -0.00078 0.00002 0.01143 0.01145 4.77814 R24 6.18984 -0.00049 -0.00007 0.01629 0.01621 6.20604 R25 4.71868 -0.00066 0.00002 0.02878 0.02869 4.74737 R26 5.36455 -0.00065 0.00000 0.00602 0.00599 5.37054 R27 4.93345 -0.00155 -0.00001 -0.01462 -0.01457 4.91889 R28 6.88099 -0.00035 -0.00007 0.00332 0.00320 6.88420 R29 6.23743 0.00141 -0.00006 0.02882 0.02880 6.26623 R30 2.03183 0.00016 0.00000 -0.00151 -0.00158 2.03025 R31 2.60886 0.00296 0.00000 0.00358 0.00373 2.61260 R32 2.03272 -0.00109 0.00000 -0.00509 -0.00505 2.02767 R33 2.60008 0.00419 0.00000 0.00729 0.00741 2.60749 R34 2.02819 0.00072 0.00000 0.00537 0.00545 2.03364 R35 2.03048 0.00083 0.00000 -0.00079 -0.00085 2.02963 R36 2.02812 0.00021 0.00000 -0.00083 -0.00081 2.02731 A1 2.00391 -0.00014 0.00000 0.00249 0.00245 2.00635 A2 2.09455 -0.00097 0.00000 0.00094 0.00097 2.09552 A3 2.09083 0.00066 0.00000 0.00135 0.00133 2.09216 A4 2.12709 0.00121 0.00000 -0.00112 -0.00123 2.12587 A5 2.06435 -0.00135 -0.00001 0.00136 0.00137 2.06572 A6 2.06276 -0.00008 0.00000 -0.00132 -0.00127 2.06148 A7 2.09030 -0.00042 0.00000 -0.00005 -0.00009 2.09021 A8 2.09368 -0.00061 0.00000 -0.00098 -0.00096 2.09272 A9 2.00258 0.00014 0.00000 0.00243 0.00242 2.00499 A10 2.09321 -0.00068 0.00000 -0.00152 -0.00150 2.09171 A11 2.00381 0.00000 0.00000 0.00090 0.00086 2.00467 A12 2.09303 -0.00036 0.00000 -0.00166 -0.00165 2.09139 A13 2.13384 0.00084 0.00000 -0.00284 -0.00295 2.13088 A14 2.05739 0.00054 0.00000 0.00263 0.00263 2.06002 A15 2.05705 -0.00153 -0.00001 0.00282 0.00286 2.05991 A16 2.09621 -0.00111 0.00000 0.00010 0.00011 2.09632 A17 2.09079 0.00081 0.00000 0.00250 0.00249 2.09327 A18 2.00592 -0.00019 0.00000 0.00209 0.00205 2.00796 D1 -3.12107 -0.00074 -0.00001 0.00245 0.00262 -3.11845 D2 -0.24058 -0.00172 -0.00002 -0.00251 -0.00251 -0.24309 D3 0.49570 0.00035 -0.00001 -0.00955 -0.00946 0.48624 D4 -2.90699 -0.00063 -0.00003 -0.01451 -0.01459 -2.92158 D5 -0.50422 -0.00184 0.00000 0.00255 0.00238 -0.50184 D6 3.11934 0.00018 0.00000 -0.00136 -0.00148 3.11786 D7 2.89825 -0.00068 0.00002 0.00713 0.00712 2.90536 D8 0.23862 0.00134 0.00002 0.00321 0.00326 0.24188 D9 3.11839 0.00039 0.00000 0.00227 0.00212 3.12052 D10 0.26379 0.00123 0.00002 -0.00872 -0.00876 0.25504 D11 -0.49658 -0.00207 0.00000 -0.00293 -0.00307 -0.49964 D12 2.93201 -0.00124 0.00003 -0.01392 -0.01395 2.91806 D13 -3.12883 -0.00080 -0.00001 0.00863 0.00876 -3.12008 D14 0.47869 0.00041 -0.00002 -0.00329 -0.00321 0.47548 D15 -0.27418 -0.00132 -0.00003 0.01959 0.01960 -0.25458 D16 -2.94984 -0.00010 -0.00004 0.00767 0.00763 -2.94221 Item Value Threshold Converged? Maximum Force 0.003588 0.000450 NO RMS Force 0.000858 0.000300 NO Maximum Displacement 0.053030 0.001800 NO RMS Displacement 0.021634 0.001200 NO Predicted change in Energy=-1.877803D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.221007 0.029416 0.095779 2 1 0 -0.239785 0.255333 1.146028 3 1 0 0.758821 -0.039344 -0.334830 4 6 0 -1.301158 0.353633 -0.700948 5 6 0 -1.326540 0.055144 -2.051552 6 1 0 -0.407961 0.002448 -2.602406 7 1 0 -2.192228 0.301873 -2.638610 8 1 0 -2.228770 0.618013 -0.222170 9 1 0 -1.537202 -2.350402 -3.002127 10 6 0 -1.566460 -2.129427 -1.951143 11 6 0 -0.481905 -2.440531 -1.152183 12 1 0 -2.550531 -2.093752 -1.524935 13 6 0 -0.459987 -2.155194 0.197640 14 1 0 0.451094 -2.674610 -1.634712 15 1 0 0.407436 -2.393056 0.784619 16 1 0 -1.379202 -2.098647 0.747871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074437 0.000000 3 H 1.072481 1.810245 0.000000 4 C 1.380803 2.132486 2.128846 0.000000 5 C 2.415345 3.383138 2.702737 1.383426 0.000000 6 H 2.704788 3.760717 2.550495 2.129946 1.072382 7 H 3.381837 4.258836 3.759324 2.133358 1.074676 8 H 2.116282 2.441222 3.061129 1.076843 2.116005 9 H 4.122247 5.067576 4.210366 3.558502 2.595115 10 C 3.265078 4.127907 3.519637 2.792661 2.199999 11 C 2.779589 3.550785 2.823680 2.946547 2.784002 12 H 3.544183 4.241673 4.072929 2.868724 2.528484 13 C 2.200001 2.599724 2.499167 2.794502 3.270378 14 H 3.279950 4.098096 2.954491 3.621126 3.284097 15 H 2.595729 2.750177 2.629942 3.559565 4.128464 16 H 2.509042 2.645377 3.159765 2.849359 3.532472 6 7 8 9 10 6 H 0.000000 7 H 1.809578 0.000000 8 H 3.059377 2.437306 0.000000 9 H 2.640240 2.756041 4.125277 0.000000 10 C 2.512201 2.602962 3.313069 1.074361 0.000000 11 C 2.841965 3.557450 3.642959 2.131682 1.382528 12 H 3.185216 2.666021 3.025623 1.809641 1.072996 13 C 3.535306 4.133055 3.315948 3.381865 2.417068 14 H 2.973390 4.105412 4.474183 2.434800 2.113736 15 H 4.227913 5.073400 4.126711 4.257098 3.383809 16 H 4.072133 4.229865 3.007156 3.761759 2.705678 11 12 13 14 15 11 C 0.000000 12 H 2.130355 0.000000 13 C 1.379826 2.709505 0.000000 14 H 1.076158 3.059281 2.111251 0.000000 15 H 2.131756 3.764730 1.074032 2.436051 0.000000 16 H 2.128904 2.556890 1.072804 3.059154 1.811105 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 -1.057007 -1.215193 0.252900 2 1 0 -1.339774 -2.140529 -0.214229 3 1 0 -0.866381 -1.279827 1.306323 4 6 0 -1.445610 -0.012529 -0.303160 5 6 0 -1.079079 1.200051 0.252875 6 1 0 -0.904149 1.270387 1.308553 7 1 0 -1.380262 2.118112 -0.217635 8 1 0 -1.827871 -0.014288 -1.309869 9 1 0 1.340375 2.138094 0.222248 10 6 0 1.061418 1.216884 -0.255045 11 6 0 1.437319 0.010241 0.305398 12 1 0 0.903465 1.287319 -1.314012 13 6 0 1.083545 -1.200083 -0.254852 14 1 0 1.790226 0.012925 1.322042 15 1 0 1.376099 -2.118852 0.218244 16 1 0 0.904758 -1.269568 -1.310368 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5611438 3.6609587 2.3284544 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 227.6664567325 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) = -231.615131284 A.U. after 12 cycles Convg = 0.5312D-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 -0.001280297 -0.009834346 0.000933285 2 1 -0.000022165 -0.000053229 -0.000074592 3 1 0.000151664 0.000492416 -0.000206142 4 6 0.000164765 -0.000462568 -0.000618544 5 6 -0.002406920 -0.011504913 0.001249644 6 1 0.000393862 -0.000383477 -0.000062767 7 1 0.000165290 -0.000103483 0.000105422 8 1 0.000640888 -0.000794548 -0.000044533 9 1 -0.000012795 0.000011743 -0.000014478 10 6 0.001817083 0.011691004 -0.000976298 11 6 -0.000214293 -0.000337890 -0.000147159 12 1 0.000141344 0.000843673 0.000295265 13 6 0.000584246 0.011111336 -0.000386770 14 1 -0.000134115 -0.000209145 0.000006470 15 1 0.000132691 0.000029235 0.000036505 16 1 -0.000121249 -0.000495808 -0.000095307 ------------------------------------------------------------------- Cartesian Forces: Max 0.011691004 RMS 0.003251672 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004469778 RMS 0.001105051 Search for a local minimum. Step number 11 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 Trust test= 9.00D-01 RLast= 1.20D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00737 0.01529 0.01935 0.01985 0.02029 Eigenvalues --- 0.02078 0.02545 0.02605 0.02676 0.02761 Eigenvalues --- 0.02839 0.02913 0.03233 0.04677 0.10211 Eigenvalues --- 0.10507 0.12796 0.13899 0.14864 0.15100 Eigenvalues --- 0.15290 0.15400 0.15560 0.15898 0.16170 Eigenvalues --- 0.17582 0.26288 0.30526 0.32516 0.33613 Eigenvalues --- 0.34194 0.34471 0.35921 0.36053 0.36336 Eigenvalues --- 0.37103 0.43650 0.44276 0.45767 0.51769 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.33234984D-05. Quartic linear search produced a step of -0.08240. Iteration 1 RMS(Cart)= 0.00445332 RMS(Int)= 0.00001840 Iteration 2 RMS(Cart)= 0.00001545 RMS(Int)= 0.00000894 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000894 Iteration 1 RMS(Cart)= 0.00000112 RMS(Int)= 0.00000140 Iteration 2 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000154 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03039 0.00054 0.00003 -0.00026 -0.00023 2.03016 R2 2.02669 0.00039 0.00006 0.00043 0.00049 2.02718 R3 2.60934 0.00078 -0.00071 0.00123 0.00052 2.60986 R4 5.25266 -0.00094 -0.00193 0.00627 0.00435 5.25701 R5 4.15740 -0.00447 0.00000 0.00000 0.00000 4.15740 R6 6.19821 0.00069 -0.00597 0.01223 0.00627 6.20448 R7 4.90522 -0.00107 -0.00085 -0.00085 -0.00171 4.90351 R8 4.91277 -0.00114 0.00003 -0.00360 -0.00358 4.90919 R9 5.33598 -0.00086 -0.00133 0.01661 0.01528 5.35126 R10 2.61430 0.00081 -0.00027 -0.00089 -0.00117 2.61313 R11 2.03494 -0.00061 -0.00036 -0.00048 -0.00082 2.03411 R12 5.27737 -0.00172 0.00170 -0.00513 -0.00341 5.27395 R13 5.56817 -0.00054 -0.00099 -0.00174 -0.00272 5.56544 R14 5.42110 -0.00114 0.00318 -0.02452 -0.02132 5.39978 R15 5.28084 -0.00125 -0.00162 -0.00561 -0.00721 5.27363 R16 6.84294 0.00030 -0.00361 0.00472 0.00111 6.84405 R17 5.38451 -0.00109 0.00032 -0.00133 -0.00099 5.38352 R18 2.02651 0.00129 0.00042 0.00005 0.00047 2.02698 R19 2.03084 0.00037 0.00011 -0.00068 -0.00056 2.03028 R20 4.90406 -0.00092 0.00063 0.00056 0.00118 4.90523 R21 4.15740 -0.00338 0.00000 0.00000 -0.00001 4.15739 R22 5.26100 -0.00134 -0.00040 0.00213 0.00174 5.26274 R23 4.77814 -0.00170 -0.00094 -0.01625 -0.01722 4.76093 R24 6.20604 -0.00048 -0.00134 0.00704 0.00570 6.21175 R25 4.74737 -0.00152 -0.00236 0.00017 -0.00219 4.74518 R26 5.37054 -0.00069 -0.00049 0.00086 0.00036 5.37090 R27 4.91889 -0.00106 0.00120 -0.00709 -0.00590 4.91298 R28 6.88420 -0.00014 -0.00026 -0.01619 -0.01647 6.86773 R29 6.26623 -0.00008 -0.00237 -0.01975 -0.02213 6.24411 R30 2.03025 0.00052 0.00013 -0.00041 -0.00027 2.02998 R31 2.61260 0.00136 -0.00031 -0.00003 -0.00034 2.61226 R32 2.02767 0.00116 0.00042 -0.00036 0.00007 2.02774 R33 2.60749 0.00101 -0.00061 0.00162 0.00100 2.60849 R34 2.03364 -0.00042 -0.00045 0.00023 -0.00023 2.03341 R35 2.02963 0.00071 0.00007 0.00011 0.00019 2.02981 R36 2.02731 0.00029 0.00007 0.00015 0.00021 2.02752 A1 2.00635 -0.00002 -0.00020 0.00116 0.00096 2.00731 A2 2.09552 -0.00062 -0.00008 0.00055 0.00047 2.09599 A3 2.09216 -0.00012 -0.00011 -0.00178 -0.00189 2.09027 A4 2.12587 0.00065 0.00010 0.00112 0.00123 2.12709 A5 2.06572 -0.00068 -0.00011 -0.00208 -0.00219 2.06352 A6 2.06148 -0.00017 0.00010 -0.00032 -0.00022 2.06126 A7 2.09021 -0.00044 0.00001 -0.00002 -0.00002 2.09020 A8 2.09272 -0.00046 0.00008 0.00114 0.00121 2.09393 A9 2.00499 0.00002 -0.00020 0.00172 0.00152 2.00651 A10 2.09171 -0.00041 0.00012 0.00181 0.00191 2.09363 A11 2.00467 -0.00001 -0.00007 0.00188 0.00180 2.00646 A12 2.09139 -0.00045 0.00014 -0.00030 -0.00019 2.09120 A13 2.13088 0.00029 0.00024 -0.00032 -0.00007 2.13081 A14 2.06002 0.00015 -0.00022 0.00013 -0.00008 2.05994 A15 2.05991 -0.00063 -0.00024 0.00031 0.00007 2.05997 A16 2.09632 -0.00063 -0.00001 -0.00048 -0.00050 2.09582 A17 2.09327 -0.00006 -0.00020 -0.00171 -0.00192 2.09136 A18 2.00796 -0.00008 -0.00017 0.00026 0.00009 2.00806 D1 -3.11845 -0.00033 -0.00022 0.00048 0.00025 -3.11820 D2 -0.24309 -0.00118 0.00021 -0.00510 -0.00489 -0.24798 D3 0.48624 0.00154 0.00078 0.00035 0.00113 0.48737 D4 -2.92158 0.00069 0.00120 -0.00523 -0.00401 -2.92559 D5 -0.50184 -0.00183 -0.00020 0.00672 0.00654 -0.49530 D6 3.11786 0.00024 0.00012 -0.00043 -0.00030 3.11756 D7 2.90536 -0.00091 -0.00059 0.01255 0.01196 2.91732 D8 0.24188 0.00116 -0.00027 0.00540 0.00512 0.24700 D9 3.12052 0.00022 -0.00017 -0.00124 -0.00140 3.11912 D10 0.25504 0.00106 0.00072 -0.00179 -0.00106 0.25398 D11 -0.49964 -0.00184 0.00025 0.00720 0.00745 -0.49219 D12 2.91806 -0.00100 0.00115 0.00665 0.00779 2.92585 D13 -3.12008 -0.00032 -0.00072 0.00249 0.00176 -3.11831 D14 0.47548 0.00165 0.00026 0.00725 0.00750 0.48298 D15 -0.25458 -0.00104 -0.00162 0.00302 0.00140 -0.25318 D16 -2.94221 0.00093 -0.00063 0.00778 0.00714 -2.93507 Item Value Threshold Converged? Maximum Force 0.000698 0.000450 NO RMS Force 0.000214 0.000300 YES Maximum Displacement 0.022165 0.001800 NO RMS Displacement 0.004450 0.001200 NO Predicted change in Energy=-2.837526D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.219155 0.030929 0.095607 2 1 0 -0.238764 0.254984 1.146117 3 1 0 0.760678 -0.031603 -0.336583 4 6 0 -1.300720 0.351604 -0.701108 5 6 0 -1.326055 0.055568 -2.051619 6 1 0 -0.407080 0.001628 -2.602177 7 1 0 -2.192531 0.299044 -2.638329 8 1 0 -2.229520 0.606284 -0.220357 9 1 0 -1.538063 -2.350251 -3.002901 10 6 0 -1.565937 -2.129043 -1.952077 11 6 0 -0.482866 -2.441514 -1.151947 12 1 0 -2.549208 -2.083060 -1.524922 13 6 0 -0.461024 -2.153344 0.197816 14 1 0 0.449700 -2.678835 -1.633460 15 1 0 0.406297 -2.391150 0.785147 16 1 0 -1.381139 -2.100342 0.747115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074316 0.000000 3 H 1.072740 1.810916 0.000000 4 C 1.381076 2.132915 2.128165 0.000000 5 C 2.415867 3.383413 2.702480 1.382808 0.000000 6 H 2.704480 3.760615 2.549054 2.129587 1.072632 7 H 3.382382 4.259246 3.758830 2.133287 1.074379 8 H 2.114813 2.440035 3.059688 1.076407 2.114960 9 H 4.124353 5.068509 4.215399 3.557331 2.595737 10 C 3.266850 4.128411 3.524515 2.790855 2.199994 11 C 2.781890 3.551308 2.831764 2.945106 2.784923 12 H 3.538956 4.235451 4.071359 2.857442 2.519373 13 C 2.199999 2.597830 2.505977 2.790684 3.269178 14 H 3.283270 4.099674 2.964191 3.621714 3.287114 15 H 2.594826 2.747441 2.636537 3.556060 4.127313 16 H 2.513361 2.647977 3.168826 2.848834 3.533255 6 7 8 9 10 6 H 0.000000 7 H 1.810414 0.000000 8 H 3.059406 2.437695 0.000000 9 H 2.640272 2.753181 4.118467 0.000000 10 C 2.511043 2.599839 3.304725 1.074217 0.000000 11 C 2.842156 3.555692 3.634244 2.132557 1.382349 12 H 3.177281 2.653547 3.006104 1.810588 1.073032 13 C 3.533663 4.129896 3.304239 3.382806 2.417325 14 H 2.976132 4.105960 4.468454 2.436090 2.113428 15 H 4.226220 5.070625 4.116209 4.258112 3.383904 16 H 4.072447 4.228078 2.996927 3.761609 2.705663 11 12 13 14 15 11 C 0.000000 12 H 2.130110 0.000000 13 C 1.380355 2.708002 0.000000 14 H 1.076036 3.059440 2.111665 0.000000 15 H 2.132014 3.763821 1.074130 2.436044 0.000000 16 H 2.128317 2.554767 1.072917 3.058393 1.811338 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 -1.063471 -1.211460 0.253885 2 1 0 -1.348045 -2.135466 -0.214501 3 1 0 -0.879931 -1.275448 1.308868 4 6 0 -1.443269 -0.006563 -0.304100 5 6 0 -1.074473 1.204382 0.252462 6 1 0 -0.898710 1.273536 1.308333 7 1 0 -1.368349 2.123729 -0.219480 8 1 0 -1.815442 -0.007991 -1.314119 9 1 0 1.349093 2.133513 0.222581 10 6 0 1.066514 1.212990 -0.253578 11 6 0 1.438115 0.004414 0.305123 12 1 0 0.899363 1.282933 -1.311201 13 6 0 1.076832 -1.204313 -0.255083 14 1 0 1.793457 0.004898 1.320794 15 1 0 1.365123 -2.124566 0.217970 16 1 0 0.901960 -1.271833 -1.311497 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5598323 3.6633688 2.3293336 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 227.6887491362 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) = -231.615170793 A.U. after 11 cycles Convg = 0.3586D-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 -0.001355462 -0.010516445 0.000580991 2 1 -0.000016147 0.000035488 -0.000054382 3 1 0.000093652 0.000235749 0.000009571 4 6 0.000004263 -0.000432225 -0.000590412 5 6 -0.001707211 -0.011364073 0.001287634 6 1 0.000190071 -0.000078480 -0.000052146 7 1 0.000062822 0.000001737 0.000012463 8 1 0.000327132 -0.000334411 -0.000035651 9 1 -0.000009413 -0.000055377 -0.000033085 10 6 0.001762747 0.011642524 -0.000236429 11 6 -0.000296717 -0.000183754 -0.000538400 12 1 0.000127274 0.000251162 0.000124061 13 6 0.000829111 0.011198289 -0.000456095 14 1 -0.000049994 -0.000207643 -0.000037898 15 1 0.000028735 -0.000072017 0.000022361 16 1 0.000009137 -0.000120526 -0.000002583 ------------------------------------------------------------------- Cartesian Forces: Max 0.011642524 RMS 0.003269003 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004961880 RMS 0.001139348 Search for a local minimum. Step number 12 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 12 Trust test= 1.39D+00 RLast= 4.98D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00700 0.00928 0.01939 0.01989 0.02038 Eigenvalues --- 0.02087 0.02543 0.02602 0.02673 0.02771 Eigenvalues --- 0.02804 0.02937 0.03325 0.04513 0.10124 Eigenvalues --- 0.10469 0.12769 0.13897 0.14875 0.15122 Eigenvalues --- 0.15265 0.15444 0.15703 0.15883 0.16114 Eigenvalues --- 0.17436 0.26330 0.30602 0.32503 0.33634 Eigenvalues --- 0.34161 0.34482 0.36004 0.36085 0.36611 Eigenvalues --- 0.37021 0.42930 0.44209 0.45883 0.53054 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.13504966D-05. Quartic linear search produced a step of 0.67826. Iteration 1 RMS(Cart)= 0.00512049 RMS(Int)= 0.00001891 Iteration 2 RMS(Cart)= 0.00001738 RMS(Int)= 0.00000831 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000831 Iteration 1 RMS(Cart)= 0.00000175 RMS(Int)= 0.00000137 Iteration 2 RMS(Cart)= 0.00000091 RMS(Int)= 0.00000152 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03016 0.00061 -0.00015 -0.00008 -0.00024 2.02993 R2 2.02718 0.00032 0.00033 -0.00010 0.00024 2.02742 R3 2.60986 0.00080 0.00035 0.00016 0.00051 2.61037 R4 5.25701 -0.00103 0.00295 0.00423 0.00720 5.26421 R5 4.15740 -0.00496 0.00000 0.00000 0.00000 4.15740 R6 6.20448 0.00086 0.00425 0.01337 0.01763 6.22211 R7 4.90351 -0.00110 -0.00116 0.00415 0.00300 4.90651 R8 4.90919 -0.00120 -0.00243 0.00078 -0.00164 4.90755 R9 5.35126 -0.00106 0.01036 0.01019 0.02054 5.37180 R10 2.61313 0.00076 -0.00079 -0.00159 -0.00238 2.61074 R11 2.03411 -0.00058 -0.00056 -0.00023 -0.00077 2.03334 R12 5.27395 -0.00192 -0.00232 -0.00521 -0.00752 5.26643 R13 5.56544 -0.00054 -0.00185 0.00090 -0.00093 5.56451 R14 5.39978 -0.00113 -0.01446 -0.01007 -0.02453 5.37525 R15 5.27363 -0.00117 -0.00489 -0.00095 -0.00583 5.26779 R16 6.84405 0.00036 0.00075 0.00820 0.00894 6.85298 R17 5.38352 -0.00126 -0.00067 -0.00466 -0.00533 5.37819 R18 2.02698 0.00101 0.00032 0.00005 0.00037 2.02735 R19 2.03028 0.00042 -0.00038 -0.00009 -0.00047 2.02981 R20 4.90523 -0.00088 0.00080 0.00247 0.00326 4.90849 R21 4.15739 -0.00327 -0.00001 0.00000 0.00000 4.15739 R22 5.26274 -0.00144 0.00118 0.00179 0.00297 5.26571 R23 4.76093 -0.00132 -0.01168 -0.00080 -0.01249 4.74843 R24 6.21175 -0.00061 0.00387 0.00697 0.01083 6.22258 R25 4.74518 -0.00131 -0.00149 0.00382 0.00233 4.74751 R26 5.37090 -0.00075 0.00024 0.00238 0.00262 5.37352 R27 4.91298 -0.00087 -0.00400 -0.00009 -0.00409 4.90890 R28 6.86773 -0.00002 -0.01117 -0.00200 -0.01319 6.85453 R29 6.24411 0.00036 -0.01501 -0.00216 -0.01717 6.22694 R30 2.02998 0.00052 -0.00018 0.00001 -0.00017 2.02981 R31 2.61226 0.00105 -0.00023 -0.00154 -0.00177 2.61049 R32 2.02774 0.00088 0.00005 -0.00048 -0.00042 2.02732 R33 2.60849 0.00105 0.00068 0.00102 0.00169 2.61019 R34 2.03341 -0.00038 -0.00016 0.00012 -0.00003 2.03339 R35 2.02981 0.00065 0.00013 -0.00001 0.00012 2.02993 R36 2.02752 0.00029 0.00014 -0.00015 -0.00001 2.02751 A1 2.00731 -0.00020 0.00065 -0.00043 0.00022 2.00753 A2 2.09599 -0.00085 0.00032 -0.00072 -0.00041 2.09558 A3 2.09027 0.00028 -0.00128 0.00040 -0.00088 2.08939 A4 2.12709 0.00069 0.00083 0.00021 0.00103 2.12812 A5 2.06352 -0.00075 -0.00149 -0.00015 -0.00163 2.06189 A6 2.06126 -0.00015 -0.00015 0.00004 -0.00011 2.06115 A7 2.09020 -0.00034 -0.00001 -0.00043 -0.00045 2.08975 A8 2.09393 -0.00047 0.00082 0.00040 0.00121 2.09514 A9 2.00651 -0.00007 0.00103 0.00006 0.00108 2.00759 A10 2.09363 -0.00053 0.00130 0.00007 0.00136 2.09499 A11 2.00646 -0.00009 0.00122 0.00004 0.00125 2.00771 A12 2.09120 -0.00033 -0.00013 -0.00126 -0.00140 2.08979 A13 2.13081 0.00034 -0.00005 -0.00158 -0.00165 2.12917 A14 2.05994 0.00027 -0.00005 0.00067 0.00063 2.06058 A15 2.05997 -0.00080 0.00005 0.00150 0.00155 2.06152 A16 2.09582 -0.00080 -0.00034 -0.00044 -0.00078 2.09504 A17 2.09136 0.00031 -0.00130 0.00068 -0.00063 2.09073 A18 2.00806 -0.00025 0.00006 -0.00068 -0.00062 2.00744 D1 -3.11820 -0.00038 0.00017 -0.00107 -0.00091 -3.11911 D2 -0.24798 -0.00129 -0.00332 -0.00066 -0.00397 -0.25194 D3 0.48737 0.00151 0.00076 0.00088 0.00164 0.48901 D4 -2.92559 0.00060 -0.00272 0.00129 -0.00142 -2.92701 D5 -0.49530 -0.00202 0.00443 0.00189 0.00633 -0.48897 D6 3.11756 0.00012 -0.00020 0.00180 0.00160 3.11916 D7 2.91732 -0.00102 0.00811 0.00151 0.00962 2.92694 D8 0.24700 0.00112 0.00348 0.00142 0.00488 0.25188 D9 3.11912 0.00019 -0.00095 0.00188 0.00093 3.12005 D10 0.25398 0.00110 -0.00072 -0.00085 -0.00157 0.25241 D11 -0.49219 -0.00211 0.00506 -0.00088 0.00417 -0.48802 D12 2.92585 -0.00120 0.00528 -0.00361 0.00167 2.92752 D13 -3.11831 -0.00040 0.00120 -0.00061 0.00059 -3.11773 D14 0.48298 0.00148 0.00509 0.00063 0.00571 0.48869 D15 -0.25318 -0.00115 0.00095 0.00199 0.00295 -0.25023 D16 -2.93507 0.00073 0.00484 0.00323 0.00807 -2.92699 Item Value Threshold Converged? Maximum Force 0.000614 0.000450 NO RMS Force 0.000134 0.000300 YES Maximum Displacement 0.021630 0.001800 NO RMS Displacement 0.005121 0.001200 NO Predicted change in Energy=-1.329916D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.219193 0.032541 0.095975 2 1 0 -0.241717 0.255247 1.146585 3 1 0 0.761610 -0.022231 -0.335376 4 6 0 -1.301385 0.349183 -0.701972 5 6 0 -1.324283 0.056610 -2.051989 6 1 0 -0.403840 0.003039 -2.600507 7 1 0 -2.190231 0.297918 -2.639918 8 1 0 -2.231954 0.594838 -0.220859 9 1 0 -1.542184 -2.351067 -3.001944 10 6 0 -1.565716 -2.127787 -1.951542 11 6 0 -0.483414 -2.443319 -1.153190 12 1 0 -2.546774 -2.073503 -1.520847 13 6 0 -0.460204 -2.151892 0.196768 14 1 0 0.446997 -2.687793 -1.635259 15 1 0 0.406906 -2.391568 0.783763 16 1 0 -1.380000 -2.099318 0.746635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074190 0.000000 3 H 1.072864 1.811040 0.000000 4 C 1.381347 2.132810 2.127977 0.000000 5 C 2.415689 3.382644 2.702577 1.381546 0.000000 6 H 2.702958 3.759068 2.547495 2.128342 1.072827 7 H 3.382385 4.258654 3.758560 2.132678 1.074130 8 H 2.113710 2.438496 3.058646 1.075999 2.113432 9 H 4.126621 5.068962 4.223924 3.555167 2.597461 10 C 3.266875 4.126768 3.530129 2.786877 2.199994 11 C 2.785698 3.553821 2.842635 2.944613 2.786494 12 H 3.530888 4.225110 4.069209 2.844461 2.512763 13 C 2.199999 2.596961 2.512263 2.787597 3.268183 14 H 3.292598 4.107854 2.982264 3.626443 3.292848 15 H 2.596413 2.749179 2.644248 3.554910 4.126995 16 H 2.513097 2.645680 3.173568 2.846015 3.533189 6 7 8 9 10 6 H 0.000000 7 H 1.810994 0.000000 8 H 3.058587 2.437571 0.000000 9 H 2.645524 2.751027 4.109571 0.000000 10 C 2.512277 2.597677 3.294211 1.074128 0.000000 11 C 2.843542 3.554992 3.627263 2.132463 1.381414 12 H 3.173304 2.646334 2.984816 1.811047 1.072809 13 C 3.531523 4.128117 3.295153 3.382619 2.416190 14 H 2.982651 4.108379 4.466875 2.436812 2.112973 15 H 4.224304 5.069522 4.109924 4.258189 3.382709 16 H 4.071383 4.227524 2.986695 3.760522 2.704711 11 12 13 14 15 11 C 0.000000 12 H 2.128236 0.000000 13 C 1.381251 2.703723 0.000000 14 H 1.076022 3.058285 2.113416 0.000000 15 H 2.132402 3.759870 1.074193 2.437422 0.000000 16 H 2.128741 2.550197 1.072913 3.059026 1.811029 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 -1.067446 1.209777 -0.253637 2 1 0 -1.352747 2.132059 0.217410 3 1 0 -0.891831 1.275088 -1.310014 4 6 0 -1.440761 0.002868 0.305046 5 6 0 -1.072861 -1.205906 -0.253689 6 1 0 -0.897438 -1.272401 -1.309985 7 1 0 -1.362573 -2.126584 0.217667 8 1 0 -1.804036 0.003304 1.317867 9 1 0 1.353743 -2.131715 -0.217940 10 6 0 1.067786 -1.210083 0.253839 11 6 0 1.439985 -0.002772 -0.304885 12 1 0 0.892669 -1.276090 1.310199 13 6 0 1.073257 1.206101 0.253679 14 1 0 1.802128 -0.004139 -1.318134 15 1 0 1.361517 2.126467 -0.219314 16 1 0 0.898808 1.274099 1.310128 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5618336 3.6640086 2.3302702 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 227.7247191186 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) = -231.615184794 A.U. after 12 cycles Convg = 0.4810D-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 -0.001333382 -0.011093437 0.000428826 2 1 -0.000004001 0.000042828 0.000025083 3 1 0.000068382 -0.000006281 0.000068910 4 6 -0.000012302 -0.000175427 -0.000105042 5 6 -0.001187576 -0.011232639 0.000795970 6 1 0.000018803 0.000020548 -0.000088213 7 1 -0.000055604 0.000018442 -0.000060087 8 1 0.000038169 0.000018634 0.000030062 9 1 -0.000023298 -0.000006028 -0.000080105 10 6 0.001347759 0.011256737 -0.000295197 11 6 -0.000035592 -0.000044785 -0.000132871 12 1 -0.000105500 -0.000010507 -0.000036059 13 6 0.001261921 0.011318216 -0.000642716 14 1 0.000016412 -0.000027029 0.000074676 15 1 0.000001806 -0.000079463 0.000035596 16 1 0.000004002 0.000000192 -0.000018833 ------------------------------------------------------------------- Cartesian Forces: Max 0.011318216 RMS 0.003266288 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005371576 RMS 0.001180556 Search for a local minimum. Step number 13 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 12 13 Trust test= 1.05D+00 RLast= 5.23D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00669 0.00909 0.01944 0.01989 0.02039 Eigenvalues --- 0.02093 0.02541 0.02600 0.02675 0.02773 Eigenvalues --- 0.02799 0.02959 0.03333 0.04487 0.10053 Eigenvalues --- 0.10493 0.12840 0.13905 0.14869 0.15152 Eigenvalues --- 0.15413 0.15453 0.15699 0.15887 0.16271 Eigenvalues --- 0.17651 0.26316 0.30615 0.32496 0.33634 Eigenvalues --- 0.34170 0.34623 0.36009 0.36062 0.36637 Eigenvalues --- 0.36996 0.42717 0.44214 0.45892 0.53154 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-9.88081547D-07. Quartic linear search produced a step of 0.05186. Iteration 1 RMS(Cart)= 0.00060394 RMS(Int)= 0.00000044 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000033 Iteration 1 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02993 0.00072 -0.00001 0.00007 0.00006 2.02998 R2 2.02742 0.00034 0.00001 0.00007 0.00008 2.02750 R3 2.61037 0.00093 0.00003 0.00001 0.00004 2.61041 R4 5.26421 -0.00112 0.00037 0.00123 0.00161 5.26581 R5 4.15740 -0.00537 0.00000 0.00000 0.00000 4.15740 R6 6.22211 0.00086 0.00091 0.00165 0.00256 6.22467 R7 4.90651 -0.00120 0.00016 0.00152 0.00168 4.90819 R8 4.90755 -0.00125 -0.00009 0.00108 0.00100 4.90854 R9 5.37180 -0.00124 0.00107 0.00120 0.00227 5.37407 R10 2.61074 0.00127 -0.00012 -0.00021 -0.00034 2.61041 R11 2.03334 -0.00049 -0.00004 0.00001 -0.00003 2.03332 R12 5.26643 -0.00180 -0.00039 -0.00006 -0.00045 5.26598 R13 5.56451 -0.00061 -0.00005 -0.00014 -0.00018 5.56433 R14 5.37525 -0.00092 -0.00127 -0.00006 -0.00133 5.37393 R15 5.26779 -0.00113 -0.00030 -0.00105 -0.00135 5.26644 R16 6.85298 0.00032 0.00046 0.00057 0.00103 6.85402 R17 5.37819 -0.00135 -0.00028 -0.00105 -0.00132 5.37686 R18 2.02735 0.00082 0.00002 0.00012 0.00014 2.02749 R19 2.02981 0.00054 -0.00002 0.00021 0.00018 2.03000 R20 4.90849 -0.00088 0.00017 -0.00004 0.00013 4.90862 R21 4.15739 -0.00322 0.00000 0.00000 0.00000 4.15738 R22 5.26571 -0.00142 0.00015 -0.00020 -0.00004 5.26567 R23 4.74843 -0.00114 -0.00065 -0.00033 -0.00098 4.74746 R24 6.22258 -0.00069 0.00056 0.00092 0.00148 6.22407 R25 4.74751 -0.00121 0.00012 0.00028 0.00040 4.74791 R26 5.37352 -0.00072 0.00014 0.00039 0.00053 5.37405 R27 4.90890 -0.00083 -0.00021 -0.00017 -0.00039 4.90851 R28 6.85453 0.00004 -0.00068 0.00039 -0.00030 6.85424 R29 6.22694 0.00075 -0.00089 -0.00043 -0.00132 6.22561 R30 2.02981 0.00056 -0.00001 0.00020 0.00019 2.03000 R31 2.61049 0.00153 -0.00009 0.00001 -0.00008 2.61041 R32 2.02732 0.00086 -0.00002 0.00019 0.00017 2.02749 R33 2.61019 0.00088 0.00009 -0.00006 0.00002 2.61021 R34 2.03339 -0.00035 0.00000 -0.00004 -0.00004 2.03335 R35 2.02993 0.00069 0.00001 0.00007 0.00008 2.03001 R36 2.02751 0.00031 0.00000 -0.00005 -0.00005 2.02747 A1 2.00753 -0.00029 0.00001 -0.00027 -0.00026 2.00727 A2 2.09558 -0.00092 -0.00002 -0.00030 -0.00033 2.09525 A3 2.08939 0.00048 -0.00005 0.00079 0.00074 2.09013 A4 2.12812 0.00076 0.00005 0.00043 0.00048 2.12860 A5 2.06189 -0.00087 -0.00008 -0.00035 -0.00043 2.06146 A6 2.06115 -0.00011 -0.00001 0.00011 0.00010 2.06126 A7 2.08975 -0.00018 -0.00002 0.00044 0.00041 2.09016 A8 2.09514 -0.00051 0.00006 -0.00008 -0.00001 2.09513 A9 2.00759 -0.00015 0.00006 -0.00035 -0.00030 2.00730 A10 2.09499 -0.00057 0.00007 0.00005 0.00012 2.09511 A11 2.00771 -0.00021 0.00006 -0.00039 -0.00033 2.00739 A12 2.08979 -0.00010 -0.00007 0.00052 0.00045 2.09024 A13 2.12917 0.00052 -0.00009 -0.00018 -0.00026 2.12890 A14 2.06058 0.00035 0.00003 0.00060 0.00063 2.06121 A15 2.06152 -0.00106 0.00008 -0.00037 -0.00029 2.06123 A16 2.09504 -0.00083 -0.00004 -0.00004 -0.00008 2.09496 A17 2.09073 0.00034 -0.00003 -0.00041 -0.00044 2.09029 A18 2.00744 -0.00027 -0.00003 -0.00024 -0.00027 2.00717 D1 -3.11911 -0.00039 -0.00005 -0.00018 -0.00022 -3.11933 D2 -0.25194 -0.00131 -0.00021 0.00064 0.00043 -0.25152 D3 0.48901 0.00145 0.00009 -0.00063 -0.00054 0.48846 D4 -2.92701 0.00054 -0.00007 0.00019 0.00011 -2.92690 D5 -0.48897 -0.00202 0.00033 0.00011 0.00044 -0.48853 D6 3.11916 0.00005 0.00008 0.00019 0.00027 3.11943 D7 2.92694 -0.00099 0.00050 -0.00063 -0.00013 2.92680 D8 0.25188 0.00108 0.00025 -0.00055 -0.00030 0.25158 D9 3.12005 0.00010 0.00005 -0.00051 -0.00046 3.11959 D10 0.25241 0.00106 -0.00008 -0.00067 -0.00075 0.25166 D11 -0.48802 -0.00209 0.00022 -0.00016 0.00006 -0.48797 D12 2.92752 -0.00113 0.00009 -0.00032 -0.00024 2.92728 D13 -3.11773 -0.00048 0.00003 -0.00125 -0.00122 -3.11895 D14 0.48869 0.00144 0.00030 0.00048 0.00077 0.48946 D15 -0.25023 -0.00124 0.00015 -0.00095 -0.00079 -0.25102 D16 -2.92699 0.00069 0.00042 0.00078 0.00120 -2.92579 Item Value Threshold Converged? Maximum Force 0.000129 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.002125 0.001800 NO RMS Displacement 0.000604 0.001200 YES Predicted change in Energy=-5.326845D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.219093 0.033046 0.096232 2 1 0 -0.242308 0.256115 1.146781 3 1 0 0.762140 -0.021706 -0.334252 4 6 0 -1.301314 0.348860 -0.702038 5 6 0 -1.324232 0.056510 -2.051921 6 1 0 -0.403973 0.003108 -2.600910 7 1 0 -2.190411 0.297608 -2.639773 8 1 0 -2.231820 0.594386 -0.220768 9 1 0 -1.542646 -2.351135 -3.002031 10 6 0 -1.565769 -2.127877 -1.951512 11 6 0 -0.483332 -2.443504 -1.153457 12 1 0 -2.546912 -2.072909 -1.520872 13 6 0 -0.459864 -2.151444 0.196373 14 1 0 0.447018 -2.688851 -1.635157 15 1 0 0.406877 -2.392180 0.783555 16 1 0 -1.379746 -2.099127 0.746072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074221 0.000000 3 H 1.072909 1.810955 0.000000 4 C 1.381367 2.132658 2.128481 0.000000 5 C 2.415874 3.382617 2.703600 1.381368 0.000000 6 H 2.703637 3.759699 2.549151 2.128492 1.072901 7 H 3.382575 4.258500 3.759648 2.132589 1.074228 8 H 2.113447 2.437781 3.058798 1.075985 2.113326 9 H 4.127390 5.069642 4.225556 3.555022 2.597531 10 C 3.267473 4.127273 3.531381 2.786637 2.199993 11 C 2.786547 3.554874 2.843836 2.944515 2.786471 12 H 3.531121 4.225154 4.070053 2.843759 2.512247 13 C 2.199999 2.597489 2.512099 2.786880 3.267571 14 H 3.293954 4.109400 2.984178 3.626990 3.293633 15 H 2.597302 2.750789 2.644779 3.555025 4.127075 16 H 2.513080 2.646035 3.173398 2.845314 3.532509 6 7 8 9 10 6 H 0.000000 7 H 1.810968 0.000000 8 H 3.058710 2.437494 0.000000 9 H 2.645739 2.750759 4.109316 0.000000 10 C 2.512486 2.597472 3.293905 1.074230 0.000000 11 C 2.843822 3.554849 3.627105 2.132582 1.381370 12 H 3.173092 2.645446 2.983959 1.811020 1.072899 13 C 3.531290 4.127515 3.294453 3.382615 2.415986 14 H 2.983874 4.109042 4.467248 2.437449 2.113310 15 H 4.224865 5.069521 4.109862 4.258285 3.382570 16 H 4.071094 4.226756 2.985937 3.760096 2.704143 11 12 13 14 15 11 C 0.000000 12 H 2.128544 0.000000 13 C 1.381264 2.703862 0.000000 14 H 1.076001 3.058768 2.113229 0.000000 15 H 2.132398 3.759946 1.074233 2.437169 0.000000 16 H 2.128465 2.549902 1.072889 3.058609 1.810886 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 -1.069880 1.208355 -0.253491 2 1 0 -1.357149 2.129721 0.218220 3 1 0 -0.894304 1.275090 -1.309830 4 6 0 -1.440441 0.000456 0.304937 5 6 0 -1.070753 -1.207519 -0.253907 6 1 0 -0.895282 -1.274061 -1.310269 7 1 0 -1.358828 -2.128778 0.217536 8 1 0 -1.803685 0.000306 1.317754 9 1 0 1.357279 -2.129754 -0.217705 10 6 0 1.069833 -1.208373 0.253891 11 6 0 1.440242 -0.000569 -0.304847 12 1 0 0.894042 -1.274931 1.310196 13 6 0 1.070899 1.207613 0.253519 14 1 0 1.803318 -0.000874 -1.317741 15 1 0 1.358709 2.128531 -0.218765 16 1 0 0.896499 1.274970 1.309994 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5618369 3.6639908 2.3302036 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 227.7235283692 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) = -231.615185384 A.U. after 10 cycles Convg = 0.5525D-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 -0.001289634 -0.011230829 0.000444927 2 1 -0.000005820 0.000012874 0.000014781 3 1 0.000006699 0.000031285 0.000021259 4 6 0.000044443 -0.000043367 -0.000025859 5 6 -0.001214171 -0.011209837 0.000594813 6 1 -0.000009970 0.000016539 -0.000021382 7 1 -0.000010014 0.000006254 -0.000010126 8 1 0.000010708 0.000013360 0.000011075 9 1 -0.000006674 -0.000003352 -0.000009750 10 6 0.001307441 0.011237035 -0.000426300 11 6 -0.000036465 -0.000013832 -0.000090180 12 1 -0.000013370 -0.000041071 -0.000018903 13 6 0.001227562 0.011203801 -0.000510902 14 1 -0.000008613 -0.000003447 -0.000001876 15 1 0.000006771 -0.000014068 0.000014307 16 1 -0.000008892 0.000038655 0.000014118 ------------------------------------------------------------------- Cartesian Forces: Max 0.011237035 RMS 0.003262663 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005346552 RMS 0.001174124 Search for a local minimum. Step number 14 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 12 13 14 Trust test= 1.11D+00 RLast= 6.25D-03 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00656 0.00896 0.01825 0.01954 0.02026 Eigenvalues --- 0.02066 0.02551 0.02598 0.02675 0.02787 Eigenvalues --- 0.02798 0.03116 0.03460 0.04448 0.09853 Eigenvalues --- 0.10523 0.13132 0.13902 0.14807 0.15005 Eigenvalues --- 0.15180 0.15445 0.15862 0.15925 0.16194 Eigenvalues --- 0.17277 0.26278 0.30554 0.32460 0.33703 Eigenvalues --- 0.34117 0.34235 0.36011 0.36215 0.36844 Eigenvalues --- 0.37137 0.42188 0.44453 0.46815 0.51900 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.09657670D-07. Quartic linear search produced a step of 0.12688. Iteration 1 RMS(Cart)= 0.00032475 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000003 Iteration 1 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02998 0.00073 0.00001 0.00006 0.00007 2.03005 R2 2.02750 0.00030 0.00001 -0.00002 -0.00001 2.02749 R3 2.61041 0.00092 0.00000 -0.00012 -0.00012 2.61029 R4 5.26581 -0.00116 0.00020 -0.00001 0.00019 5.26600 R5 4.15740 -0.00535 0.00000 0.00000 0.00000 4.15740 R6 6.22467 0.00084 0.00033 0.00016 0.00048 6.22515 R7 4.90819 -0.00122 0.00021 0.00038 0.00059 4.90878 R8 4.90854 -0.00131 0.00013 0.00007 0.00020 4.90874 R9 5.37407 -0.00125 0.00029 0.00126 0.00155 5.37562 R10 2.61041 0.00134 -0.00004 -0.00013 -0.00018 2.61023 R11 2.03332 -0.00047 0.00000 0.00000 0.00000 2.03331 R12 5.26598 -0.00176 -0.00006 -0.00020 -0.00026 5.26572 R13 5.56433 -0.00061 -0.00002 -0.00010 -0.00012 5.56421 R14 5.37393 -0.00092 -0.00017 0.00057 0.00040 5.37433 R15 5.26644 -0.00110 -0.00017 -0.00015 -0.00033 5.26611 R16 6.85402 0.00033 0.00013 0.00009 0.00022 6.85424 R17 5.37686 -0.00133 -0.00017 -0.00124 -0.00141 5.37546 R18 2.02749 0.00076 0.00002 0.00001 0.00003 2.02752 R19 2.03000 0.00047 0.00002 0.00004 0.00007 2.03006 R20 4.90862 -0.00089 0.00002 -0.00002 0.00000 4.90862 R21 4.15738 -0.00320 0.00000 0.00000 0.00000 4.15738 R22 5.26567 -0.00139 -0.00001 0.00021 0.00021 5.26587 R23 4.74746 -0.00114 -0.00012 0.00046 0.00034 4.74780 R24 6.22407 -0.00071 0.00019 0.00050 0.00068 6.22475 R25 4.74791 -0.00121 0.00005 0.00004 0.00009 4.74800 R26 5.37405 -0.00071 0.00007 0.00062 0.00069 5.37474 R27 4.90851 -0.00083 -0.00005 0.00008 0.00003 4.90854 R28 6.85424 0.00004 -0.00004 -0.00011 -0.00015 6.85409 R29 6.22561 0.00074 -0.00017 -0.00036 -0.00053 6.22508 R30 2.03000 0.00050 0.00002 0.00004 0.00006 2.03006 R31 2.61041 0.00149 -0.00001 -0.00016 -0.00017 2.61024 R32 2.02749 0.00078 0.00002 0.00000 0.00002 2.02751 R33 2.61021 0.00098 0.00000 0.00012 0.00012 2.61033 R34 2.03335 -0.00032 0.00000 -0.00002 -0.00003 2.03332 R35 2.03001 0.00069 0.00001 0.00005 0.00006 2.03007 R36 2.02747 0.00034 -0.00001 0.00006 0.00005 2.02752 A1 2.00727 -0.00025 -0.00003 -0.00012 -0.00016 2.00712 A2 2.09525 -0.00088 -0.00004 -0.00021 -0.00025 2.09500 A3 2.09013 0.00037 0.00009 0.00005 0.00014 2.09027 A4 2.12860 0.00073 0.00006 0.00015 0.00021 2.12881 A5 2.06146 -0.00082 -0.00005 -0.00017 -0.00022 2.06123 A6 2.06126 -0.00012 0.00001 0.00004 0.00006 2.06132 A7 2.09016 -0.00023 0.00005 0.00016 0.00022 2.09038 A8 2.09513 -0.00050 0.00000 -0.00004 -0.00005 2.09508 A9 2.00730 -0.00011 -0.00004 -0.00012 -0.00015 2.00714 A10 2.09511 -0.00057 0.00002 -0.00003 -0.00002 2.09510 A11 2.00739 -0.00016 -0.00004 -0.00018 -0.00022 2.00717 A12 2.09024 -0.00017 0.00006 0.00004 0.00009 2.09034 A13 2.12890 0.00054 -0.00003 -0.00004 -0.00007 2.12883 A14 2.06121 0.00026 0.00008 0.00000 0.00009 2.06130 A15 2.06123 -0.00099 -0.00004 0.00005 0.00001 2.06125 A16 2.09496 -0.00084 -0.00001 0.00006 0.00005 2.09501 A17 2.09029 0.00039 -0.00006 0.00018 0.00013 2.09041 A18 2.00717 -0.00028 -0.00003 -0.00005 -0.00009 2.00708 D1 -3.11933 -0.00042 -0.00003 -0.00006 -0.00009 -3.11942 D2 -0.25152 -0.00134 0.00005 0.00004 0.00010 -0.25142 D3 0.48846 0.00148 -0.00007 0.00067 0.00060 0.48906 D4 -2.92690 0.00056 0.00001 0.00077 0.00078 -2.92612 D5 -0.48853 -0.00201 0.00006 -0.00011 -0.00005 -0.48859 D6 3.11943 0.00005 0.00003 -0.00009 -0.00005 3.11938 D7 2.92680 -0.00098 -0.00002 -0.00018 -0.00020 2.92661 D8 0.25158 0.00108 -0.00004 -0.00016 -0.00019 0.25139 D9 3.11959 0.00012 -0.00006 -0.00006 -0.00012 3.11947 D10 0.25166 0.00107 -0.00010 -0.00015 -0.00025 0.25141 D11 -0.48797 -0.00210 0.00001 -0.00054 -0.00053 -0.48850 D12 2.92728 -0.00115 -0.00003 -0.00063 -0.00066 2.92662 D13 -3.11895 -0.00044 -0.00016 -0.00021 -0.00036 -3.11931 D14 0.48946 0.00140 0.00010 -0.00066 -0.00056 0.48890 D15 -0.25102 -0.00120 -0.00010 -0.00012 -0.00022 -0.25124 D16 -2.92579 0.00064 0.00015 -0.00058 -0.00042 -2.92621 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.001283 0.001800 YES RMS Displacement 0.000325 0.001200 YES Predicted change in Energy=-1.182362D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0742 -DE/DX = 0.0007 ! ! R2 R(1,3) 1.0729 -DE/DX = 0.0003 ! ! R3 R(1,4) 1.3814 -DE/DX = 0.0009 ! ! R4 R(1,11) 2.7865 -DE/DX = -0.0012 ! ! R5 R(1,13) 2.2 -DE/DX = -0.0053 ! ! R6 R(1,14) 3.294 -DE/DX = 0.0008 ! ! R7 R(1,15) 2.5973 -DE/DX = -0.0012 ! ! R8 R(2,13) 2.5975 -DE/DX = -0.0013 ! ! R9 R(3,11) 2.8438 -DE/DX = -0.0013 ! ! R10 R(4,5) 1.3814 -DE/DX = 0.0013 ! ! R11 R(4,8) 1.076 -DE/DX = -0.0005 ! ! R12 R(4,10) 2.7866 -DE/DX = -0.0018 ! ! R13 R(4,11) 2.9445 -DE/DX = -0.0006 ! ! R14 R(4,12) 2.8438 -DE/DX = -0.0009 ! ! R15 R(4,13) 2.7869 -DE/DX = -0.0011 ! ! R16 R(4,14) 3.627 -DE/DX = 0.0003 ! ! R17 R(4,16) 2.8453 -DE/DX = -0.0013 ! ! R18 R(5,6) 1.0729 -DE/DX = 0.0008 ! ! R19 R(5,7) 1.0742 -DE/DX = 0.0005 ! ! R20 R(5,9) 2.5975 -DE/DX = -0.0009 ! ! R21 R(5,10) 2.2 -DE/DX = -0.0032 ! ! R22 R(5,11) 2.7865 -DE/DX = -0.0014 ! ! R23 R(5,12) 2.5122 -DE/DX = -0.0011 ! ! R24 R(5,14) 3.2936 -DE/DX = -0.0007 ! ! R25 R(6,10) 2.5125 -DE/DX = -0.0012 ! ! R26 R(6,11) 2.8438 -DE/DX = -0.0007 ! ! R27 R(7,10) 2.5975 -DE/DX = -0.0008 ! ! R28 R(8,11) 3.6271 -DE/DX = 0.0 ! ! R29 R(8,13) 3.2945 -DE/DX = 0.0007 ! ! R30 R(9,10) 1.0742 -DE/DX = 0.0005 ! ! R31 R(10,11) 1.3814 -DE/DX = 0.0015 ! ! R32 R(10,12) 1.0729 -DE/DX = 0.0008 ! ! R33 R(11,13) 1.3813 -DE/DX = 0.001 ! ! R34 R(11,14) 1.076 -DE/DX = -0.0003 ! ! R35 R(13,15) 1.0742 -DE/DX = 0.0007 ! ! R36 R(13,16) 1.0729 -DE/DX = 0.0003 ! ! A1 A(2,1,3) 115.0083 -DE/DX = -0.0002 ! ! A2 A(2,1,4) 120.0492 -DE/DX = -0.0009 ! ! A3 A(3,1,4) 119.7557 -DE/DX = 0.0004 ! ! A4 A(1,4,5) 121.9599 -DE/DX = 0.0007 ! ! A5 A(1,4,8) 118.1127 -DE/DX = -0.0008 ! ! A6 A(5,4,8) 118.1014 -DE/DX = -0.0001 ! ! A7 A(4,5,6) 119.7573 -DE/DX = -0.0002 ! ! A8 A(4,5,7) 120.0421 -DE/DX = -0.0005 ! ! A9 A(6,5,7) 115.0097 -DE/DX = -0.0001 ! ! A10 A(9,10,11) 120.0411 -DE/DX = -0.0006 ! ! A11 A(9,10,12) 115.0148 -DE/DX = -0.0002 ! ! A12 A(11,10,12) 119.7622 -DE/DX = -0.0002 ! ! A13 A(10,11,13) 121.9771 -DE/DX = 0.0005 ! ! A14 A(10,11,14) 118.0986 -DE/DX = 0.0003 ! ! A15 A(13,11,14) 118.0999 -DE/DX = -0.001 ! ! A16 A(11,13,15) 120.0325 -DE/DX = -0.0008 ! ! A17 A(11,13,16) 119.7646 -DE/DX = 0.0004 ! ! A18 A(15,13,16) 115.0022 -DE/DX = -0.0003 ! ! D1 D(2,1,4,5) -178.7247 -DE/DX = -0.0004 ! ! D2 D(2,1,4,8) -14.4108 -DE/DX = -0.0013 ! ! D3 D(3,1,4,5) 27.987 -DE/DX = 0.0015 ! ! D4 D(3,1,4,8) -167.6991 -DE/DX = 0.0006 ! ! D5 D(1,4,5,6) -27.9909 -DE/DX = -0.002 ! ! D6 D(1,4,5,7) 178.7303 -DE/DX = 0.0001 ! ! D7 D(8,4,5,6) 167.6935 -DE/DX = -0.001 ! ! D8 D(8,4,5,7) 14.4147 -DE/DX = 0.0011 ! ! D9 D(9,10,11,13) 178.7395 -DE/DX = 0.0001 ! ! D10 D(9,10,11,14) 14.419 -DE/DX = 0.0011 ! ! D11 D(12,10,11,13) -27.9585 -DE/DX = -0.0021 ! ! D12 D(12,10,11,14) 167.7209 -DE/DX = -0.0011 ! ! D13 D(10,11,13,15) -178.7028 -DE/DX = -0.0004 ! ! D14 D(10,11,13,16) 28.0442 -DE/DX = 0.0014 ! ! D15 D(14,11,13,15) -14.3824 -DE/DX = -0.0012 ! ! D16 D(14,11,13,16) -167.6354 -DE/DX = 0.0006 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.219093 0.033046 0.096232 2 1 0 -0.242308 0.256115 1.146781 3 1 0 0.762140 -0.021706 -0.334252 4 6 0 -1.301314 0.348860 -0.702038 5 6 0 -1.324232 0.056510 -2.051921 6 1 0 -0.403973 0.003108 -2.600910 7 1 0 -2.190411 0.297608 -2.639773 8 1 0 -2.231820 0.594386 -0.220768 9 1 0 -1.542646 -2.351135 -3.002031 10 6 0 -1.565769 -2.127877 -1.951512 11 6 0 -0.483332 -2.443504 -1.153457 12 1 0 -2.546912 -2.072909 -1.520872 13 6 0 -0.459864 -2.151444 0.196373 14 1 0 0.447018 -2.688851 -1.635157 15 1 0 0.406877 -2.392180 0.783555 16 1 0 -1.379746 -2.099127 0.746072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074221 0.000000 3 H 1.072909 1.810955 0.000000 4 C 1.381367 2.132658 2.128481 0.000000 5 C 2.415874 3.382617 2.703600 1.381368 0.000000 6 H 2.703637 3.759699 2.549151 2.128492 1.072901 7 H 3.382575 4.258500 3.759648 2.132589 1.074228 8 H 2.113447 2.437781 3.058798 1.075985 2.113326 9 H 4.127390 5.069642 4.225556 3.555022 2.597531 10 C 3.267473 4.127273 3.531381 2.786637 2.199993 11 C 2.786547 3.554874 2.843836 2.944515 2.786471 12 H 3.531121 4.225154 4.070053 2.843759 2.512247 13 C 2.199999 2.597489 2.512099 2.786880 3.267571 14 H 3.293954 4.109400 2.984178 3.626990 3.293633 15 H 2.597302 2.750789 2.644779 3.555025 4.127075 16 H 2.513080 2.646035 3.173398 2.845314 3.532509 6 7 8 9 10 6 H 0.000000 7 H 1.810968 0.000000 8 H 3.058710 2.437494 0.000000 9 H 2.645739 2.750759 4.109316 0.000000 10 C 2.512486 2.597472 3.293905 1.074230 0.000000 11 C 2.843822 3.554849 3.627105 2.132582 1.381370 12 H 3.173092 2.645446 2.983959 1.811020 1.072899 13 C 3.531290 4.127515 3.294453 3.382615 2.415986 14 H 2.983874 4.109042 4.467248 2.437449 2.113310 15 H 4.224865 5.069521 4.109862 4.258285 3.382570 16 H 4.071094 4.226756 2.985937 3.760096 2.704143 11 12 13 14 15 11 C 0.000000 12 H 2.128544 0.000000 13 C 1.381264 2.703862 0.000000 14 H 1.076001 3.058768 2.113229 0.000000 15 H 2.132398 3.759946 1.074233 2.437169 0.000000 16 H 2.128465 2.549902 1.072889 3.058609 1.810886 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 -1.069880 1.208355 -0.253491 2 1 0 -1.357149 2.129721 0.218220 3 1 0 -0.894304 1.275090 -1.309830 4 6 0 -1.440441 0.000456 0.304937 5 6 0 -1.070753 -1.207519 -0.253907 6 1 0 -0.895282 -1.274061 -1.310269 7 1 0 -1.358828 -2.128778 0.217536 8 1 0 -1.803685 0.000306 1.317754 9 1 0 1.357279 -2.129754 -0.217705 10 6 0 1.069833 -1.208373 0.253891 11 6 0 1.440242 -0.000569 -0.304847 12 1 0 0.894042 -1.274931 1.310196 13 6 0 1.070899 1.207613 0.253519 14 1 0 1.803318 -0.000874 -1.317741 15 1 0 1.358709 2.128531 -0.218765 16 1 0 0.896499 1.274970 1.309994 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5618369 3.6639908 2.3302036 ********************************************************************** 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 -- -11.17052 -11.16987 -11.16962 -11.16937 -11.15290 Alpha occ. eigenvalues -- -11.15288 -1.08957 -1.03945 -0.94006 -0.87943 Alpha occ. eigenvalues -- -0.75812 -0.74721 -0.65314 -0.63692 -0.60334 Alpha occ. eigenvalues -- -0.57883 -0.52964 -0.51246 -0.50423 -0.49620 Alpha occ. eigenvalues -- -0.47973 -0.30272 -0.30055 Alpha virt. eigenvalues -- 0.15806 0.16894 0.28182 0.28802 0.31316 Alpha virt. eigenvalues -- 0.31966 0.32721 0.32982 0.37700 0.38172 Alpha virt. eigenvalues -- 0.38744 0.38753 0.41747 0.53953 0.53996 Alpha virt. eigenvalues -- 0.58237 0.58628 0.87533 0.88088 0.88577 Alpha virt. eigenvalues -- 0.93209 0.98206 0.99650 1.06223 1.07154 Alpha virt. eigenvalues -- 1.07219 1.08344 1.11641 1.13239 1.18318 Alpha virt. eigenvalues -- 1.24299 1.30011 1.30329 1.31633 1.33884 Alpha virt. eigenvalues -- 1.34742 1.38112 1.40395 1.41092 1.43298 Alpha virt. eigenvalues -- 1.46205 1.51070 1.60783 1.64797 1.65645 Alpha virt. eigenvalues -- 1.75793 1.86353 1.97263 2.23389 2.26202 Alpha virt. eigenvalues -- 2.66255 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.304115 0.389710 0.397116 0.441318 -0.106042 0.000588 2 H 0.389710 0.470877 -0.023610 -0.046080 0.003064 -0.000016 3 H 0.397116 -0.023610 0.469710 -0.051687 0.000588 0.001815 4 C 0.441318 -0.046080 -0.051687 5.272764 0.441299 -0.051680 5 C -0.106042 0.003064 0.000588 0.441299 5.304225 0.397110 6 H 0.000588 -0.000016 0.001815 -0.051680 0.397110 0.469700 7 H 0.003064 -0.000058 -0.000016 -0.046094 0.389712 -0.023607 8 H -0.040871 -0.002134 0.002194 0.405875 -0.040895 0.002195 9 H 0.000124 0.000000 -0.000005 0.000512 -0.006580 -0.000246 10 C -0.016854 0.000124 0.000323 -0.036297 0.096370 -0.011860 11 C -0.036311 0.000512 -0.003748 -0.038458 -0.036308 -0.003750 12 H 0.000324 -0.000005 0.000002 -0.003747 -0.011868 0.000525 13 C 0.096359 -0.006576 -0.011873 -0.036267 -0.016856 0.000323 14 H 0.000135 -0.000007 0.000266 0.000026 0.000128 0.000267 15 H -0.006581 -0.000047 -0.000246 0.000512 0.000124 -0.000005 16 H -0.011831 -0.000246 0.000524 -0.003737 0.000321 0.000002 7 8 9 10 11 12 1 C 0.003064 -0.040871 0.000124 -0.016854 -0.036311 0.000324 2 H -0.000058 -0.002134 0.000000 0.000124 0.000512 -0.000005 3 H -0.000016 0.002194 -0.000005 0.000323 -0.003748 0.000002 4 C -0.046094 0.405875 0.000512 -0.036297 -0.038458 -0.003747 5 C 0.389712 -0.040895 -0.006580 0.096370 -0.036308 -0.011868 6 H -0.023607 0.002195 -0.000246 -0.011860 -0.003750 0.000525 7 H 0.470896 -0.002136 -0.000047 -0.006580 0.000512 -0.000246 8 H -0.002136 0.464193 -0.000007 0.000131 0.000026 0.000266 9 H -0.000047 -0.000007 0.470884 0.389712 -0.046096 -0.023599 10 C -0.006580 0.000131 0.389712 5.304192 0.441308 0.397105 11 C 0.000512 0.000026 -0.046096 0.441308 5.272799 -0.051674 12 H -0.000246 0.000266 -0.023599 0.397105 -0.051674 0.469678 13 C 0.000124 0.000132 0.003063 -0.106005 0.441293 0.000594 14 H -0.000007 0.000003 -0.002135 -0.040901 0.405886 0.002195 15 H 0.000000 -0.000007 -0.000058 0.003066 -0.046124 -0.000016 16 H -0.000005 0.000265 -0.000016 0.000582 -0.051673 0.001813 13 14 15 16 1 C 0.096359 0.000135 -0.006581 -0.011831 2 H -0.006576 -0.000007 -0.000047 -0.000246 3 H -0.011873 0.000266 -0.000246 0.000524 4 C -0.036267 0.000026 0.000512 -0.003737 5 C -0.016856 0.000128 0.000124 0.000321 6 H 0.000323 0.000267 -0.000005 0.000002 7 H 0.000124 -0.000007 0.000000 -0.000005 8 H 0.000132 0.000003 -0.000007 0.000265 9 H 0.003063 -0.002135 -0.000058 -0.000016 10 C -0.106005 -0.040901 0.003066 0.000582 11 C 0.441293 0.405886 -0.046124 -0.051673 12 H 0.000594 0.002195 -0.000016 0.001813 13 C 5.304184 -0.040905 0.389717 0.397112 14 H -0.040905 0.464238 -0.002141 0.002196 15 H 0.389717 -0.002141 0.470959 -0.023620 16 H 0.397112 0.002196 -0.023620 0.469695 Mulliken atomic charges: 1 1 C -0.414361 2 H 0.214494 3 H 0.218649 4 C -0.248259 5 C -0.414391 6 H 0.218640 7 H 0.214489 8 H 0.210769 9 H 0.214497 10 C -0.414416 11 C -0.248194 12 H 0.218654 13 C -0.414417 14 H 0.210756 15 H 0.214471 16 H 0.218619 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.018782 2 H 0.000000 3 H 0.000000 4 C -0.037490 5 C 0.018738 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.018735 11 C -0.037437 12 H 0.000000 13 C 0.018673 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 594.6289 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= -0.0002 Z= -0.0001 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.9788 YY= -35.6208 ZZ= -36.6088 XY= 0.0036 XZ= -1.9068 YZ= 0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2426 YY= 3.1153 ZZ= 2.1273 XY= 0.0036 XZ= -1.9068 YZ= 0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0001 YYY= -0.0014 ZZZ= 0.0009 XYY= -0.0005 XXY= -0.0016 XXZ= 0.0031 XZZ= 0.0020 YZZ= 0.0018 YYZ= -0.0001 XYZ= 0.0019 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -441.8944 YYYY= -307.7293 ZZZZ= -87.0935 XXXY= 0.0247 XXXZ= -13.5703 YYYX= 0.0020 YYYZ= 0.0047 ZZZX= -2.5995 ZZZY= 0.0025 XXYY= -116.4085 XXZZ= -78.7515 YYZZ= -68.7640 XXYZ= 0.0056 YYXZ= -4.1338 ZZXY= 0.0065 N-N= 2.277235283692D+02 E-N=-9.937197774037D+02 KE= 2.311158583747D+02 Final structure in terms of initial Z-matrix: C H,1,B1 H,1,B2,2,A1 C,1,B3,2,A2,3,D1,0 C,4,B4,1,A3,2,D2,0 H,5,B5,4,A4,1,D3,0 H,5,B6,4,A5,1,D4,0 H,4,B7,1,A6,5,D5,0 H,1,B8,4,A7,5,D6,0 C,1,B9,4,A8,5,D7,0 C,10,B10,1,A9,4,D8,0 H,10,B11,1,A10,4,D9,0 C,11,B12,10,A11,1,D10,0 H,11,B13,10,A12,1,D11,0 H,13,B14,11,A13,10,D12,0 H,13,B15,11,A14,10,D13,0 Variables: B1=1.0742213 B2=1.07290892 B3=1.38136735 B4=1.38136832 B5=1.07290148 B6=1.07422761 B7=1.07598537 B8=4.12738996 B9=3.26747317 B10=1.38136952 B11=1.07289948 B12=1.38126394 B13=1.07600146 B14=1.074233 B15=1.07288867 A1=115.00831074 A2=120.0492268 A3=121.95985256 A4=119.75727521 A5=120.04213124 A6=118.11268844 A7=56.42965458 A8=57.7335961 A9=57.72985114 A10=95.24811102 A11=121.97712217 A12=118.09864047 A13=120.03248734 A14=119.76458979 D1=-154.49405529 D2=-178.72468008 D3=-27.99090858 D4=178.73029935 D5=164.31392984 D6=-36.47646308 D7=-48.36380124 D8=179.98300067 D9=-57.90658572 D10=48.36359144 D11=-115.95696866 D12=-178.70278097 D13=28.04424423 1|1|UNPC-UNK|FOpt|RHF|3-21G|C6H10|PCUSER|17-Feb-2009|0||# opt=modredun dant freq hf/3-21g geom=connectivity||Title Card Required||0,1|C,-0.21 90934843,0.0330461476,0.0962322218|H,-0.2423077622,0.2561147023,1.1467 810839|H,0.7621400416,-0.0217059302,-0.3342518446|C,-1.3013144259,0.34 88595455,-0.7020380882|C,-1.3242320548,0.0565096926,-2.0519213347|H,-0 .4039725083,0.0031077648,-2.6009096579|H,-2.1904114978,0.2976083048,-2 .6397730111|H,-2.231820151,0.5943857186,-0.2207683956|H,-1.5426456692, -2.3511350563,-3.0020313995|C,-1.5657690378,-2.1278774642,-1.951511658 3|C,-0.4833317372,-2.4435040617,-1.1534570932|H,-2.546912001,-2.072908 9517,-1.5208723164|C,-0.4598636314,-2.1514444349,0.1963727119|H,0.4470 175194,-2.6888505326,-1.6351566955|H,0.4068770139,-2.3921803025,0.7835 553446|H,-1.3797462623,-2.0991271653,0.7460716672||Version=IA32W-G03Re vE.01|State=1-A|HF=-231.6151854|RMSD=5.525e-009|RMSF=3.263e-003|Therma l=0.|Dipole=0.00002,-0.000088,-0.0000992|PG=C01 [X(C6H10)]||@ SCIENCE AT ITS BEST PROVIDES US WITH BETTER QUESTIONS, NOT ABSOLUTE ANSWERS -- NORMAN COUSINS, 1976 Job cpu time: 0 days 0 hours 4 minutes 57.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Tue Feb 17 21:07:00 2009. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------ #N Geom=AllCheck Guess=Read SCRF=Check GenChk RHF/3-21G Freq ------------------------------------------------------------ 1/10=4,29=7,30=1,38=1,40=1,46=1/1,3; 2/40=1/2; 3/5=5,11=1,16=1,25=1,30=1,70=2,71=2/1,2,3; 4/5=1,7=1/1; 5/5=2,38=6/2; 8/6=4,10=90,11=11/1; 10/13=10/2; 11/6=2,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1,46=1/3; 99//99; ------------------- Title Card Required ------------------- Redundant internal coordinates taken from checkpoint file: chairTSfrozencoordinateinput.chk Charge = 0 Multiplicity = 1 C,0,-0.2190934843,0.0330461476,0.0962322218 H,0,-0.2423077622,0.2561147023,1.1467810839 H,0,0.7621400416,-0.0217059302,-0.3342518446 C,0,-1.3013144259,0.3488595455,-0.7020380882 C,0,-1.3242320548,0.0565096926,-2.0519213347 H,0,-0.4039725083,0.0031077648,-2.6009096579 H,0,-2.1904114978,0.2976083048,-2.6397730111 H,0,-2.231820151,0.5943857186,-0.2207683956 H,0,-1.5426456692,-2.3511350563,-3.0020313995 C,0,-1.5657690378,-2.1278774642,-1.9515116583 C,0,-0.4833317372,-2.4435040617,-1.1534570932 H,0,-2.546912001,-2.0729089517,-1.5208723164 C,0,-0.4598636314,-2.1514444349,0.1963727119 H,0,0.4470175194,-2.6888505326,-1.6351566955 H,0,0.4068770139,-2.3921803025,0.7835553446 H,0,-1.3797462623,-2.0991271653,0.7460716672 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0742 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0729 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3814 calculate D2E/DX2 analytically ! ! R4 R(1,11) 2.7865 calculate D2E/DX2 analytically ! ! R5 R(1,13) 2.2 frozen, calculate D2E/DX2 analyt! ! R6 R(1,14) 3.294 calculate D2E/DX2 analytically ! ! R7 R(1,15) 2.5973 calculate D2E/DX2 analytically ! ! R8 R(2,13) 2.5975 calculate D2E/DX2 analytically ! ! R9 R(3,11) 2.8438 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3814 calculate D2E/DX2 analytically ! ! R11 R(4,8) 1.076 calculate D2E/DX2 analytically ! ! R12 R(4,10) 2.7866 calculate D2E/DX2 analytically ! ! R13 R(4,11) 2.9445 calculate D2E/DX2 analytically ! ! R14 R(4,12) 2.8438 calculate D2E/DX2 analytically ! ! R15 R(4,13) 2.7869 calculate D2E/DX2 analytically ! ! R16 R(4,14) 3.627 calculate D2E/DX2 analytically ! ! R17 R(4,16) 2.8453 calculate D2E/DX2 analytically ! ! R18 R(5,6) 1.0729 calculate D2E/DX2 analytically ! ! R19 R(5,7) 1.0742 calculate D2E/DX2 analytically ! ! R20 R(5,9) 2.5975 calculate D2E/DX2 analytically ! ! R21 R(5,10) 2.2 frozen, calculate D2E/DX2 analyt! ! R22 R(5,11) 2.7865 calculate D2E/DX2 analytically ! ! R23 R(5,12) 2.5122 calculate D2E/DX2 analytically ! ! R24 R(5,14) 3.2936 calculate D2E/DX2 analytically ! ! R25 R(6,10) 2.5125 calculate D2E/DX2 analytically ! ! R26 R(6,11) 2.8438 calculate D2E/DX2 analytically ! ! R27 R(7,10) 2.5975 calculate D2E/DX2 analytically ! ! R28 R(8,11) 3.6271 calculate D2E/DX2 analytically ! ! R29 R(8,13) 3.2945 calculate D2E/DX2 analytically ! ! R30 R(9,10) 1.0742 calculate D2E/DX2 analytically ! ! R31 R(10,11) 1.3814 calculate D2E/DX2 analytically ! ! R32 R(10,12) 1.0729 calculate D2E/DX2 analytically ! ! R33 R(11,13) 1.3813 calculate D2E/DX2 analytically ! ! R34 R(11,14) 1.076 calculate D2E/DX2 analytically ! ! R35 R(13,15) 1.0742 calculate D2E/DX2 analytically ! ! R36 R(13,16) 1.0729 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 115.0083 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 120.0492 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 119.7557 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 121.9599 calculate D2E/DX2 analytically ! ! A5 A(1,4,8) 118.1127 calculate D2E/DX2 analytically ! ! A6 A(5,4,8) 118.1014 calculate D2E/DX2 analytically ! ! A7 A(4,5,6) 119.7573 calculate D2E/DX2 analytically ! ! A8 A(4,5,7) 120.0421 calculate D2E/DX2 analytically ! ! A9 A(6,5,7) 115.0097 calculate D2E/DX2 analytically ! ! A10 A(9,10,11) 120.0411 calculate D2E/DX2 analytically ! ! A11 A(9,10,12) 115.0148 calculate D2E/DX2 analytically ! ! A12 A(11,10,12) 119.7622 calculate D2E/DX2 analytically ! ! A13 A(10,11,13) 121.9771 calculate D2E/DX2 analytically ! ! A14 A(10,11,14) 118.0986 calculate D2E/DX2 analytically ! ! A15 A(13,11,14) 118.0999 calculate D2E/DX2 analytically ! ! A16 A(11,13,15) 120.0325 calculate D2E/DX2 analytically ! ! A17 A(11,13,16) 119.7646 calculate D2E/DX2 analytically ! ! A18 A(15,13,16) 115.0022 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -178.7247 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,8) -14.4108 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 27.987 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,8) -167.6991 calculate D2E/DX2 analytically ! ! D5 D(1,4,5,6) -27.9909 calculate D2E/DX2 analytically ! ! D6 D(1,4,5,7) 178.7303 calculate D2E/DX2 analytically ! ! D7 D(8,4,5,6) 167.6935 calculate D2E/DX2 analytically ! ! D8 D(8,4,5,7) 14.4147 calculate D2E/DX2 analytically ! ! D9 D(9,10,11,13) 178.7395 calculate D2E/DX2 analytically ! ! D10 D(9,10,11,14) 14.419 calculate D2E/DX2 analytically ! ! D11 D(12,10,11,13) -27.9585 calculate D2E/DX2 analytically ! ! D12 D(12,10,11,14) 167.7209 calculate D2E/DX2 analytically ! ! D13 D(10,11,13,15) -178.7028 calculate D2E/DX2 analytically ! ! D14 D(10,11,13,16) 28.0442 calculate D2E/DX2 analytically ! ! D15 D(14,11,13,15) -14.3824 calculate D2E/DX2 analytically ! ! D16 D(14,11,13,16) -167.6354 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.219093 0.033046 0.096232 2 1 0 -0.242308 0.256115 1.146781 3 1 0 0.762140 -0.021706 -0.334252 4 6 0 -1.301314 0.348860 -0.702038 5 6 0 -1.324232 0.056510 -2.051921 6 1 0 -0.403973 0.003108 -2.600910 7 1 0 -2.190411 0.297608 -2.639773 8 1 0 -2.231820 0.594386 -0.220768 9 1 0 -1.542646 -2.351135 -3.002031 10 6 0 -1.565769 -2.127877 -1.951512 11 6 0 -0.483332 -2.443504 -1.153457 12 1 0 -2.546912 -2.072909 -1.520872 13 6 0 -0.459864 -2.151444 0.196373 14 1 0 0.447018 -2.688851 -1.635157 15 1 0 0.406877 -2.392180 0.783555 16 1 0 -1.379746 -2.099127 0.746072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074221 0.000000 3 H 1.072909 1.810955 0.000000 4 C 1.381367 2.132658 2.128481 0.000000 5 C 2.415874 3.382617 2.703600 1.381368 0.000000 6 H 2.703637 3.759699 2.549151 2.128492 1.072901 7 H 3.382575 4.258500 3.759648 2.132589 1.074228 8 H 2.113447 2.437781 3.058798 1.075985 2.113326 9 H 4.127390 5.069642 4.225556 3.555022 2.597531 10 C 3.267473 4.127273 3.531381 2.786637 2.199993 11 C 2.786547 3.554874 2.843836 2.944515 2.786471 12 H 3.531121 4.225154 4.070053 2.843759 2.512247 13 C 2.199999 2.597489 2.512099 2.786880 3.267571 14 H 3.293954 4.109400 2.984178 3.626990 3.293633 15 H 2.597302 2.750789 2.644779 3.555025 4.127075 16 H 2.513080 2.646035 3.173398 2.845314 3.532509 6 7 8 9 10 6 H 0.000000 7 H 1.810968 0.000000 8 H 3.058710 2.437494 0.000000 9 H 2.645739 2.750759 4.109316 0.000000 10 C 2.512486 2.597472 3.293905 1.074230 0.000000 11 C 2.843822 3.554849 3.627105 2.132582 1.381370 12 H 3.173092 2.645446 2.983959 1.811020 1.072899 13 C 3.531290 4.127515 3.294453 3.382615 2.415986 14 H 2.983874 4.109042 4.467248 2.437449 2.113310 15 H 4.224865 5.069521 4.109862 4.258285 3.382570 16 H 4.071094 4.226756 2.985937 3.760096 2.704143 11 12 13 14 15 11 C 0.000000 12 H 2.128544 0.000000 13 C 1.381264 2.703862 0.000000 14 H 1.076001 3.058768 2.113229 0.000000 15 H 2.132398 3.759946 1.074233 2.437169 0.000000 16 H 2.128465 2.549902 1.072889 3.058609 1.810886 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 -1.069880 1.208355 -0.253491 2 1 0 -1.357149 2.129721 0.218220 3 1 0 -0.894304 1.275090 -1.309830 4 6 0 -1.440441 0.000456 0.304937 5 6 0 -1.070753 -1.207519 -0.253907 6 1 0 -0.895282 -1.274061 -1.310269 7 1 0 -1.358828 -2.128778 0.217536 8 1 0 -1.803685 0.000306 1.317754 9 1 0 1.357279 -2.129754 -0.217705 10 6 0 1.069833 -1.208373 0.253891 11 6 0 1.440242 -0.000569 -0.304847 12 1 0 0.894042 -1.274931 1.310196 13 6 0 1.070899 1.207613 0.253519 14 1 0 1.803318 -0.000874 -1.317741 15 1 0 1.358709 2.128531 -0.218765 16 1 0 0.896499 1.274970 1.309994 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5618369 3.6639908 2.3302036 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 227.7235283692 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 checkpoint file: chairTSfrozencoordinateinput.chk 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) = -231.615185384 A.U. after 1 cycles Convg = 0.7213D-09 -V/T = 2.0022 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Store integrals in memory, NReq= 4652182. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 1 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 8.22D-16 Conv= 1.00D-12. Inverted reduced A of dimension 31 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652374. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 48 vectors were produced by pass 5. 30 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 4.40D-15 Conv= 1.00D-12. Inverted reduced A of dimension 321 with in-core refinement. Isotropic polarizability for W= 0.000000 64.67 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** 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 -- -11.17052 -11.16987 -11.16962 -11.16937 -11.15290 Alpha occ. eigenvalues -- -11.15288 -1.08957 -1.03945 -0.94006 -0.87943 Alpha occ. eigenvalues -- -0.75812 -0.74721 -0.65314 -0.63692 -0.60334 Alpha occ. eigenvalues -- -0.57883 -0.52964 -0.51246 -0.50423 -0.49620 Alpha occ. eigenvalues -- -0.47973 -0.30272 -0.30055 Alpha virt. eigenvalues -- 0.15806 0.16894 0.28182 0.28802 0.31316 Alpha virt. eigenvalues -- 0.31966 0.32721 0.32982 0.37700 0.38172 Alpha virt. eigenvalues -- 0.38744 0.38753 0.41747 0.53953 0.53996 Alpha virt. eigenvalues -- 0.58237 0.58628 0.87533 0.88088 0.88577 Alpha virt. eigenvalues -- 0.93209 0.98206 0.99650 1.06223 1.07154 Alpha virt. eigenvalues -- 1.07219 1.08344 1.11641 1.13239 1.18318 Alpha virt. eigenvalues -- 1.24299 1.30011 1.30329 1.31633 1.33884 Alpha virt. eigenvalues -- 1.34742 1.38112 1.40395 1.41092 1.43298 Alpha virt. eigenvalues -- 1.46205 1.51070 1.60783 1.64797 1.65645 Alpha virt. eigenvalues -- 1.75793 1.86353 1.97263 2.23389 2.26202 Alpha virt. eigenvalues -- 2.66255 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.304115 0.389710 0.397116 0.441318 -0.106042 0.000588 2 H 0.389710 0.470877 -0.023610 -0.046080 0.003064 -0.000016 3 H 0.397116 -0.023610 0.469710 -0.051687 0.000588 0.001815 4 C 0.441318 -0.046080 -0.051687 5.272764 0.441299 -0.051680 5 C -0.106042 0.003064 0.000588 0.441299 5.304225 0.397110 6 H 0.000588 -0.000016 0.001815 -0.051680 0.397110 0.469700 7 H 0.003064 -0.000058 -0.000016 -0.046094 0.389712 -0.023607 8 H -0.040871 -0.002134 0.002194 0.405875 -0.040895 0.002195 9 H 0.000124 0.000000 -0.000005 0.000512 -0.006580 -0.000246 10 C -0.016854 0.000124 0.000323 -0.036297 0.096370 -0.011860 11 C -0.036311 0.000512 -0.003748 -0.038458 -0.036308 -0.003750 12 H 0.000324 -0.000005 0.000002 -0.003747 -0.011868 0.000525 13 C 0.096359 -0.006576 -0.011873 -0.036267 -0.016856 0.000323 14 H 0.000135 -0.000007 0.000266 0.000026 0.000128 0.000267 15 H -0.006581 -0.000047 -0.000246 0.000512 0.000124 -0.000005 16 H -0.011831 -0.000246 0.000524 -0.003737 0.000321 0.000002 7 8 9 10 11 12 1 C 0.003064 -0.040871 0.000124 -0.016854 -0.036311 0.000324 2 H -0.000058 -0.002134 0.000000 0.000124 0.000512 -0.000005 3 H -0.000016 0.002194 -0.000005 0.000323 -0.003748 0.000002 4 C -0.046094 0.405875 0.000512 -0.036297 -0.038458 -0.003747 5 C 0.389712 -0.040895 -0.006580 0.096370 -0.036308 -0.011868 6 H -0.023607 0.002195 -0.000246 -0.011860 -0.003750 0.000525 7 H 0.470896 -0.002136 -0.000047 -0.006580 0.000512 -0.000246 8 H -0.002136 0.464193 -0.000007 0.000131 0.000026 0.000266 9 H -0.000047 -0.000007 0.470884 0.389712 -0.046096 -0.023599 10 C -0.006580 0.000131 0.389712 5.304192 0.441308 0.397105 11 C 0.000512 0.000026 -0.046096 0.441308 5.272799 -0.051674 12 H -0.000246 0.000266 -0.023599 0.397105 -0.051674 0.469678 13 C 0.000124 0.000132 0.003063 -0.106005 0.441293 0.000594 14 H -0.000007 0.000003 -0.002135 -0.040901 0.405886 0.002195 15 H 0.000000 -0.000007 -0.000058 0.003066 -0.046124 -0.000016 16 H -0.000005 0.000265 -0.000016 0.000582 -0.051673 0.001813 13 14 15 16 1 C 0.096359 0.000135 -0.006581 -0.011831 2 H -0.006576 -0.000007 -0.000047 -0.000246 3 H -0.011873 0.000266 -0.000246 0.000524 4 C -0.036267 0.000026 0.000512 -0.003737 5 C -0.016856 0.000128 0.000124 0.000321 6 H 0.000323 0.000267 -0.000005 0.000002 7 H 0.000124 -0.000007 0.000000 -0.000005 8 H 0.000132 0.000003 -0.000007 0.000265 9 H 0.003063 -0.002135 -0.000058 -0.000016 10 C -0.106005 -0.040901 0.003066 0.000582 11 C 0.441293 0.405886 -0.046124 -0.051673 12 H 0.000594 0.002195 -0.000016 0.001813 13 C 5.304184 -0.040905 0.389717 0.397112 14 H -0.040905 0.464238 -0.002141 0.002196 15 H 0.389717 -0.002141 0.470959 -0.023620 16 H 0.397112 0.002196 -0.023620 0.469695 Mulliken atomic charges: 1 1 C -0.414361 2 H 0.214494 3 H 0.218649 4 C -0.248259 5 C -0.414391 6 H 0.218640 7 H 0.214489 8 H 0.210769 9 H 0.214497 10 C -0.414416 11 C -0.248194 12 H 0.218654 13 C -0.414417 14 H 0.210756 15 H 0.214471 16 H 0.218619 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.018782 2 H 0.000000 3 H 0.000000 4 C -0.037490 5 C 0.018738 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.018735 11 C -0.037437 12 H 0.000000 13 C 0.018673 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.067954 2 H 0.009260 3 H -0.006136 4 C -0.165040 5 C 0.067953 6 H -0.006162 7 H 0.009236 8 H 0.023008 9 H 0.009255 10 C 0.067826 11 C -0.164951 12 H -0.006111 13 C 0.067929 14 H 0.022963 15 H 0.009199 16 H -0.006183 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.071078 2 H 0.000000 3 H 0.000000 4 C -0.142032 5 C 0.071027 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.070970 11 C -0.141988 12 H 0.000000 13 C 0.070945 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 594.6289 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= -0.0002 Z= -0.0001 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.9788 YY= -35.6208 ZZ= -36.6088 XY= 0.0036 XZ= -1.9068 YZ= 0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2426 YY= 3.1153 ZZ= 2.1273 XY= 0.0036 XZ= -1.9068 YZ= 0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0001 YYY= -0.0014 ZZZ= 0.0009 XYY= -0.0005 XXY= -0.0016 XXZ= 0.0031 XZZ= 0.0020 YZZ= 0.0018 YYZ= -0.0001 XYZ= 0.0019 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -441.8944 YYYY= -307.7293 ZZZZ= -87.0935 XXXY= 0.0247 XXXZ= -13.5703 YYYX= 0.0020 YYYZ= 0.0047 ZZZX= -2.5995 ZZZY= 0.0025 XXYY= -116.4085 XXZZ= -78.7515 YYZZ= -68.7640 XXYZ= 0.0056 YYXZ= -4.1338 ZZXY= 0.0065 N-N= 2.277235283692D+02 E-N=-9.937197776689D+02 KE= 2.311158584635D+02 Exact polarizability: 68.591 0.004 74.374 -1.939 0.000 51.051 Approx polarizability: 64.189 0.005 74.057 -4.847 0.001 46.319 Full mass-weighted force constant matrix: Low frequencies --- -765.1045 -0.0008 -0.0006 0.0001 4.3293 57.1281 Low frequencies --- 70.5488 202.0499 305.0320 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 5.0506119 2.2659490 0.4701323 Diagonal vibrational hyperpolarizability: -0.0747151 0.0083690 -0.0053542 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -765.1045 202.0499 305.0216 Red. masses -- 10.1364 2.3032 6.3221 Frc consts -- 3.4960 0.0554 0.3466 IR Inten -- 0.2683 1.4061 0.0000 Raman Activ -- 0.0000 0.0000 73.8473 Depolar (P) -- 0.7487 0.3738 0.2387 Depolar (U) -- 0.8563 0.5442 0.3853 Atom AN X Y Z X Y Z X Y Z 1 6 0.44 0.06 0.06 -0.04 0.03 0.16 0.32 -0.01 0.04 2 1 0.04 -0.01 -0.03 -0.02 -0.05 0.33 0.27 -0.01 0.01 3 1 -0.18 0.04 -0.06 -0.15 0.20 0.15 0.18 0.00 0.01 4 6 0.00 -0.13 0.00 0.00 -0.06 0.00 0.19 0.00 0.01 5 6 -0.44 0.06 -0.06 0.04 0.03 -0.16 0.32 0.01 0.04 6 1 0.18 0.04 0.06 0.15 0.20 -0.15 0.18 0.00 0.01 7 1 -0.04 -0.01 0.03 0.02 -0.05 -0.33 0.27 0.01 0.01 8 1 0.00 -0.05 0.00 0.00 -0.22 0.00 0.22 0.00 0.02 9 1 0.04 -0.01 -0.03 -0.02 -0.05 0.33 -0.27 0.01 -0.01 10 6 0.44 0.06 0.06 -0.04 0.03 0.16 -0.32 0.01 -0.04 11 6 0.00 -0.13 0.00 0.00 -0.06 0.00 -0.19 0.00 -0.01 12 1 -0.18 0.04 -0.06 -0.15 0.20 0.15 -0.18 0.00 -0.01 13 6 -0.44 0.06 -0.06 0.04 0.03 -0.16 -0.32 -0.01 -0.04 14 1 0.00 -0.05 0.00 0.00 -0.22 0.00 -0.22 0.00 -0.02 15 1 -0.04 -0.01 0.03 0.02 -0.05 -0.33 -0.27 -0.01 -0.01 16 1 0.18 0.04 0.06 0.15 0.20 -0.15 -0.18 0.00 -0.01 4 5 6 A A A Frequencies -- 378.0776 408.4188 496.5000 Red. masses -- 4.3104 1.9205 1.8446 Frc consts -- 0.3630 0.1887 0.2679 IR Inten -- 0.0000 5.1465 0.0002 Raman Activ -- 25.3018 0.0001 7.5524 Depolar (P) -- 0.7500 0.4889 0.7421 Depolar (U) -- 0.8571 0.6567 0.8519 Atom AN X Y Z X Y Z X Y Z 1 6 -0.20 0.16 -0.03 -0.06 -0.03 -0.05 -0.01 -0.09 -0.07 2 1 -0.20 0.13 0.03 0.03 0.01 -0.08 0.04 0.03 -0.28 3 1 -0.26 0.21 -0.04 -0.25 -0.14 -0.09 -0.01 -0.35 -0.08 4 6 0.00 0.12 0.00 0.12 0.00 0.11 0.02 0.00 0.12 5 6 0.20 0.16 0.03 -0.06 0.03 -0.05 -0.01 0.09 -0.07 6 1 0.26 0.21 0.04 -0.25 0.14 -0.09 -0.01 0.35 -0.08 7 1 0.20 0.13 -0.03 0.03 -0.01 -0.08 0.04 -0.03 -0.28 8 1 0.00 0.10 0.00 0.45 0.00 0.23 0.13 0.00 0.15 9 1 0.20 -0.13 -0.03 0.03 0.01 -0.08 -0.04 -0.03 0.28 10 6 0.20 -0.16 0.03 -0.06 -0.03 -0.05 0.01 0.09 0.07 11 6 0.00 -0.12 0.00 0.12 0.00 0.11 -0.02 0.00 -0.12 12 1 0.26 -0.21 0.04 -0.25 -0.14 -0.09 0.01 0.35 0.08 13 6 -0.20 -0.16 -0.03 -0.06 0.03 -0.05 0.01 -0.09 0.07 14 1 0.00 -0.10 0.00 0.45 0.00 0.23 -0.13 0.00 -0.15 15 1 -0.20 -0.13 0.03 0.03 -0.01 -0.08 -0.04 0.03 0.28 16 1 -0.26 -0.21 -0.04 -0.25 0.14 -0.09 0.01 -0.35 0.08 7 8 9 A A A Frequencies -- 502.8072 521.3849 842.7602 Red. masses -- 1.6707 2.4454 1.1472 Frc consts -- 0.2489 0.3917 0.4801 IR Inten -- 3.7557 0.0000 21.4122 Raman Activ -- 0.0010 34.1400 0.0014 Depolar (P) -- 0.7328 0.5571 0.7076 Depolar (U) -- 0.8458 0.7156 0.8287 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.08 0.02 -0.06 0.05 -0.07 -0.02 0.03 -0.02 2 1 -0.01 -0.04 0.27 -0.03 -0.01 0.06 -0.44 -0.03 -0.15 3 1 -0.15 0.33 0.02 -0.17 0.14 -0.09 -0.20 0.00 -0.06 4 6 0.08 0.00 -0.09 0.21 0.00 -0.03 0.01 -0.05 0.00 5 6 -0.04 -0.08 0.02 -0.06 -0.05 -0.07 0.01 0.03 0.02 6 1 -0.15 -0.33 0.02 -0.17 -0.14 -0.09 0.23 0.00 0.06 7 1 -0.01 0.04 0.27 -0.03 0.01 0.06 0.39 -0.02 0.13 8 1 0.24 0.00 -0.02 0.55 0.00 0.09 -0.02 -0.08 -0.01 9 1 -0.01 -0.04 0.27 0.03 0.01 -0.06 -0.45 -0.03 -0.15 10 6 -0.04 0.08 0.02 0.06 -0.05 0.07 -0.02 0.03 -0.02 11 6 0.08 0.00 -0.09 -0.21 0.00 0.03 0.01 -0.05 0.00 12 1 -0.15 0.33 0.02 0.17 -0.14 0.09 -0.20 0.00 -0.05 13 6 -0.04 -0.08 0.02 0.06 0.05 0.07 0.01 0.03 0.02 14 1 0.24 0.00 -0.02 -0.55 0.00 -0.09 -0.02 -0.08 -0.01 15 1 -0.01 0.04 0.27 0.03 -0.01 -0.06 0.38 -0.02 0.13 16 1 -0.15 -0.33 0.02 0.17 0.14 0.09 0.23 0.00 0.06 10 11 12 A A A Frequencies -- 843.1006 846.3862 870.2744 Red. masses -- 1.4507 1.3498 1.0879 Frc consts -- 0.6076 0.5697 0.4855 IR Inten -- 63.7731 0.0044 0.0002 Raman Activ -- 0.0005 12.6305 0.5311 Depolar (P) -- 0.7279 0.7182 0.7500 Depolar (U) -- 0.8426 0.8360 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 -0.01 -0.01 0.03 0.02 0.01 -0.02 -0.03 2 1 0.36 0.02 0.12 -0.36 0.01 -0.15 0.26 -0.07 0.22 3 1 -0.18 0.03 -0.04 0.17 -0.04 0.05 -0.32 0.14 -0.08 4 6 -0.13 -0.01 -0.01 0.11 0.00 0.04 0.00 -0.01 0.00 5 6 0.04 0.03 -0.01 -0.01 -0.03 0.02 -0.01 -0.02 0.03 6 1 -0.14 -0.03 -0.03 0.18 0.04 0.05 0.32 0.14 0.08 7 1 0.44 -0.02 0.14 -0.35 -0.01 -0.15 -0.25 -0.07 -0.21 8 1 0.24 -0.01 0.12 -0.32 0.00 -0.12 0.00 0.03 0.00 9 1 0.35 0.02 0.11 0.35 -0.01 0.15 -0.26 0.07 -0.22 10 6 0.03 -0.02 -0.01 0.01 -0.03 -0.02 -0.01 0.02 0.03 11 6 -0.13 -0.01 -0.01 -0.11 0.00 -0.04 0.00 0.01 0.00 12 1 -0.18 0.03 -0.04 -0.18 0.04 -0.05 0.32 -0.14 0.08 13 6 0.04 0.03 -0.01 0.01 0.03 -0.02 0.01 0.02 -0.03 14 1 0.23 -0.01 0.12 0.32 0.00 0.12 0.00 -0.03 0.00 15 1 0.44 -0.02 0.14 0.37 0.01 0.15 0.26 0.07 0.22 16 1 -0.14 -0.03 -0.03 -0.18 -0.04 -0.05 -0.32 -0.14 -0.08 13 14 15 A A A Frequencies -- 968.4071 1082.8398 1085.5106 Red. masses -- 1.1946 1.0933 1.0643 Frc consts -- 0.6601 0.7553 0.7389 IR Inten -- 10.1844 0.0000 0.4059 Raman Activ -- 0.0000 2.3746 0.0001 Depolar (P) -- 0.7446 0.7500 0.6679 Depolar (U) -- 0.8536 0.8571 0.8009 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.06 -0.01 0.01 0.04 0.01 -0.02 -0.03 2 1 -0.17 0.08 -0.18 0.22 0.18 -0.15 -0.20 -0.17 0.15 3 1 0.36 -0.17 0.12 -0.17 -0.29 -0.01 0.24 0.28 0.03 4 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.01 0.01 -0.06 0.02 0.01 -0.04 -0.01 -0.02 0.03 6 1 -0.36 -0.17 -0.12 0.17 -0.29 0.01 -0.24 0.28 -0.03 7 1 0.17 0.08 0.18 -0.21 0.18 0.15 0.19 -0.17 -0.15 8 1 0.00 -0.12 0.00 0.00 -0.25 0.00 0.00 0.22 0.00 9 1 -0.17 0.08 -0.18 -0.22 -0.18 0.15 -0.19 -0.17 0.15 10 6 0.01 0.01 0.06 0.02 -0.02 -0.04 0.01 -0.02 -0.03 11 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.36 -0.17 0.12 0.17 0.29 0.01 0.24 0.28 0.03 13 6 -0.01 0.01 -0.06 -0.02 -0.01 0.04 -0.01 -0.02 0.03 14 1 0.00 -0.11 0.00 0.00 0.25 0.00 0.00 0.21 0.00 15 1 0.17 0.08 0.18 0.22 -0.18 -0.15 0.19 -0.17 -0.15 16 1 -0.36 -0.17 -0.12 -0.17 0.29 -0.01 -0.24 0.28 -0.03 16 17 18 A A A Frequencies -- 1098.1552 1107.3794 1127.0999 Red. masses -- 1.5773 1.2906 1.3794 Frc consts -- 1.1207 0.9324 1.0324 IR Inten -- 0.0027 62.9027 0.0000 Raman Activ -- 19.5699 0.0008 33.8782 Depolar (P) -- 0.7500 0.7472 0.1647 Depolar (U) -- 0.8571 0.8553 0.2829 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.08 0.02 0.01 -0.07 -0.01 -0.03 0.08 0.00 2 1 -0.26 0.12 -0.23 0.04 -0.16 0.18 0.27 0.23 -0.10 3 1 -0.19 -0.07 -0.04 -0.25 0.07 -0.05 0.30 -0.04 0.05 4 6 -0.09 0.00 -0.01 0.05 0.00 0.02 0.00 0.00 0.03 5 6 0.05 -0.08 0.02 0.01 0.07 -0.01 -0.03 -0.08 0.00 6 1 -0.18 0.07 -0.04 -0.25 -0.07 -0.05 0.31 0.04 0.05 7 1 -0.26 -0.12 -0.23 0.04 0.16 0.18 0.27 -0.23 -0.10 8 1 0.33 0.00 0.15 -0.45 0.00 -0.17 0.07 0.00 0.06 9 1 0.26 -0.12 0.23 0.04 -0.16 0.18 -0.27 -0.23 0.10 10 6 -0.05 -0.08 -0.02 0.01 -0.07 -0.01 0.03 -0.08 0.00 11 6 0.09 0.00 0.01 0.05 0.00 0.02 0.00 0.00 -0.03 12 1 0.19 0.06 0.04 -0.25 0.07 -0.05 -0.31 0.04 -0.05 13 6 -0.05 0.08 -0.02 0.01 0.07 -0.01 0.03 0.08 0.00 14 1 -0.32 0.00 -0.15 -0.45 0.00 -0.17 -0.07 0.00 -0.06 15 1 0.26 0.12 0.23 0.04 0.16 0.18 -0.27 0.23 0.10 16 1 0.19 -0.07 0.04 -0.25 -0.07 -0.05 -0.31 -0.04 -0.05 19 20 21 A A A Frequencies -- 1139.6657 1173.3768 1184.2907 Red. masses -- 1.5586 1.2463 1.2038 Frc consts -- 1.1927 1.0110 0.9948 IR Inten -- 4.1762 0.0000 0.0000 Raman Activ -- 0.0000 9.7936 9.7201 Depolar (P) -- 0.3514 0.7500 0.3829 Depolar (U) -- 0.5201 0.8571 0.5538 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.09 -0.02 0.07 0.01 0.02 -0.01 -0.05 0.02 2 1 0.32 0.23 -0.07 -0.35 -0.05 -0.10 -0.16 -0.11 0.04 3 1 0.00 -0.02 -0.03 -0.33 -0.03 -0.06 0.32 0.01 0.09 4 6 0.04 0.00 0.06 0.00 0.01 0.00 -0.03 0.00 -0.04 5 6 -0.03 -0.09 -0.02 -0.07 0.01 -0.02 -0.01 0.05 0.02 6 1 0.01 0.02 -0.03 0.33 -0.03 0.06 0.32 -0.01 0.09 7 1 0.32 -0.23 -0.07 0.34 -0.05 0.10 -0.16 0.11 0.04 8 1 -0.38 0.00 -0.09 0.00 -0.02 0.00 0.41 0.00 0.12 9 1 0.32 0.23 -0.07 0.35 0.05 0.10 0.16 0.11 -0.04 10 6 -0.03 0.09 -0.02 -0.07 -0.01 -0.02 0.01 0.05 -0.02 11 6 0.04 0.00 0.06 0.00 -0.01 0.00 0.03 0.00 0.04 12 1 0.01 -0.02 -0.03 0.33 0.03 0.06 -0.33 -0.01 -0.09 13 6 -0.03 -0.09 -0.02 0.07 -0.01 0.02 0.01 -0.05 -0.02 14 1 -0.38 0.00 -0.09 0.00 0.02 0.00 -0.42 0.00 -0.12 15 1 0.32 -0.23 -0.07 -0.34 0.05 -0.10 0.16 -0.11 -0.04 16 1 0.01 0.02 -0.03 -0.33 0.03 -0.06 -0.32 0.01 -0.09 22 23 24 A A A Frequencies -- 1194.0916 1370.3790 1397.6536 Red. masses -- 1.4361 1.5257 2.0624 Frc consts -- 1.2064 1.6881 2.3737 IR Inten -- 2.5551 2.7352 0.0000 Raman Activ -- 0.0001 0.0002 16.4056 Depolar (P) -- 0.5539 0.6151 0.1036 Depolar (U) -- 0.7129 0.7617 0.1877 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.06 0.02 0.01 -0.05 0.06 0.03 0.02 -0.09 2 1 -0.20 0.09 -0.17 -0.13 -0.09 0.02 -0.09 -0.08 0.06 3 1 -0.39 -0.07 -0.08 -0.17 -0.19 0.03 0.13 0.42 -0.05 4 6 -0.04 0.00 0.00 0.00 0.10 0.00 -0.07 0.00 0.16 5 6 0.07 -0.06 0.02 -0.01 -0.05 -0.06 0.03 -0.01 -0.09 6 1 -0.39 0.07 -0.08 0.17 -0.19 -0.03 0.13 -0.41 -0.05 7 1 -0.20 -0.09 -0.17 0.13 -0.09 -0.02 -0.09 0.08 0.06 8 1 -0.05 0.00 0.00 0.00 0.55 0.00 -0.04 0.00 0.18 9 1 -0.20 0.09 -0.17 -0.13 -0.08 0.02 0.09 0.08 -0.06 10 6 0.07 0.06 0.02 0.01 -0.05 0.06 -0.03 -0.01 0.09 11 6 -0.04 0.00 0.00 0.00 0.10 0.00 0.07 0.00 -0.16 12 1 -0.39 -0.07 -0.08 -0.17 -0.19 0.03 -0.13 -0.41 0.05 13 6 0.07 -0.06 0.02 -0.01 -0.05 -0.06 -0.03 0.01 0.09 14 1 -0.04 0.00 0.00 0.00 0.54 0.00 0.04 0.00 -0.18 15 1 -0.20 -0.09 -0.17 0.13 -0.09 -0.02 0.09 -0.08 -0.06 16 1 -0.39 0.07 -0.08 0.17 -0.19 -0.03 -0.13 0.41 0.05 25 26 27 A A A Frequencies -- 1410.9545 1419.0656 1580.4180 Red. masses -- 2.0792 1.3340 1.3708 Frc consts -- 2.4387 1.5827 2.0172 IR Inten -- 2.4851 0.0001 8.3416 Raman Activ -- 0.0010 39.9716 0.0002 Depolar (P) -- 0.7499 0.7500 0.7387 Depolar (U) -- 0.8571 0.8571 0.8497 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.03 -0.08 -0.02 -0.04 0.05 0.02 -0.01 -0.02 2 1 -0.16 -0.07 0.03 0.02 -0.04 0.05 -0.11 -0.19 0.23 3 1 0.10 0.40 -0.05 -0.06 -0.19 0.04 0.00 -0.16 -0.03 4 6 -0.07 0.00 0.16 0.00 0.07 0.00 0.00 0.12 0.00 5 6 0.04 -0.03 -0.09 0.02 -0.04 -0.05 -0.02 -0.01 0.02 6 1 0.11 -0.41 -0.05 0.06 -0.19 -0.04 0.00 -0.16 0.03 7 1 -0.16 0.07 0.03 -0.02 -0.04 -0.05 0.11 -0.19 -0.23 8 1 -0.03 0.00 0.18 0.00 0.62 0.00 0.00 -0.48 0.00 9 1 -0.16 -0.07 0.03 -0.02 0.04 -0.05 -0.11 -0.19 0.23 10 6 0.04 0.03 -0.09 0.02 0.04 -0.05 0.02 -0.01 -0.02 11 6 -0.07 0.00 0.16 0.00 -0.07 0.00 0.00 0.12 0.00 12 1 0.10 0.41 -0.05 0.06 0.19 -0.04 0.00 -0.16 -0.03 13 6 0.04 -0.03 -0.08 -0.02 0.04 0.05 -0.02 -0.01 0.02 14 1 -0.03 0.00 0.18 0.00 -0.63 0.00 0.00 -0.48 0.00 15 1 -0.16 0.07 0.03 0.02 0.04 0.05 0.11 -0.19 -0.23 16 1 0.10 -0.40 -0.05 -0.07 0.19 0.04 0.00 -0.16 0.03 28 29 30 A A A Frequencies -- 1604.4494 1677.7659 1679.9901 Red. masses -- 1.2129 1.4850 1.2452 Frc consts -- 1.8396 2.4629 2.0706 IR Inten -- 0.0000 0.0030 9.5472 Raman Activ -- 28.1324 0.0022 0.0016 Depolar (P) -- 0.7500 0.7479 0.7482 Depolar (U) -- 0.8571 0.8558 0.8560 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.02 0.01 -0.07 0.03 -0.01 -0.06 0.04 2 1 0.08 0.19 -0.30 -0.01 0.08 -0.28 0.07 0.15 -0.32 3 1 -0.06 0.27 0.02 -0.10 0.34 0.03 -0.06 0.33 0.05 4 6 0.00 -0.09 0.00 0.00 0.10 0.00 0.02 0.00 -0.02 5 6 0.00 -0.01 -0.02 -0.01 -0.07 -0.03 -0.01 0.06 0.04 6 1 0.06 0.27 -0.02 0.10 0.34 -0.03 -0.06 -0.33 0.05 7 1 -0.07 0.19 0.30 0.01 0.08 0.28 0.07 -0.15 -0.33 8 1 0.00 0.28 0.00 0.00 -0.24 0.00 0.01 0.00 -0.03 9 1 -0.08 -0.19 0.30 -0.01 0.08 -0.29 0.07 0.15 -0.31 10 6 0.00 0.01 -0.02 0.01 -0.08 0.03 -0.01 -0.06 0.03 11 6 0.00 0.09 0.00 0.00 0.10 0.00 0.02 0.00 -0.02 12 1 0.06 -0.27 -0.02 -0.10 0.35 0.03 -0.06 0.32 0.05 13 6 0.00 0.01 0.02 -0.01 -0.07 -0.02 -0.01 0.06 0.04 14 1 0.00 -0.28 0.00 0.00 -0.24 0.00 0.01 0.00 -0.03 15 1 0.08 -0.19 -0.30 0.01 0.07 0.27 0.07 -0.15 -0.32 16 1 -0.06 -0.27 0.02 0.09 0.33 -0.03 -0.06 -0.33 0.05 31 32 33 A A A Frequencies -- 1680.9763 1749.9118 3308.3758 Red. masses -- 1.2446 2.7672 1.0754 Frc consts -- 2.0721 4.9926 6.9351 IR Inten -- 0.0009 0.0000 22.4447 Raman Activ -- 14.4955 39.1773 0.4223 Depolar (P) -- 0.7478 0.7500 0.7494 Depolar (U) -- 0.8557 0.8571 0.8568 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 -0.04 0.02 0.12 -0.03 0.00 -0.02 0.00 2 1 -0.06 -0.15 0.33 -0.02 0.00 0.21 -0.06 0.20 0.11 3 1 0.06 -0.32 -0.05 0.03 -0.31 -0.07 0.02 0.00 -0.11 4 6 -0.02 0.00 0.02 0.00 -0.22 0.00 -0.02 0.00 0.04 5 6 0.01 -0.06 -0.04 -0.02 0.12 0.03 0.00 0.02 0.00 6 1 0.06 0.32 -0.05 -0.03 -0.31 0.07 0.02 0.00 -0.11 7 1 -0.06 0.15 0.32 0.02 0.00 -0.21 -0.06 -0.20 0.11 8 1 -0.01 0.00 0.03 0.00 0.36 0.00 0.19 0.00 -0.51 9 1 0.06 0.15 -0.33 0.02 0.00 -0.21 -0.07 0.22 0.12 10 6 -0.01 -0.06 0.04 -0.02 -0.12 0.03 0.00 -0.02 0.00 11 6 0.02 0.00 -0.02 0.00 0.22 0.00 -0.02 0.00 0.05 12 1 -0.06 0.32 0.05 -0.03 0.31 0.07 0.02 0.00 -0.12 13 6 -0.01 0.06 0.04 0.02 -0.12 -0.03 0.00 0.02 0.00 14 1 0.01 0.00 -0.03 0.00 -0.36 0.00 0.22 0.00 -0.59 15 1 0.06 -0.16 -0.33 -0.02 0.00 0.21 -0.07 -0.22 0.12 16 1 -0.06 -0.33 0.05 0.03 0.31 -0.07 0.02 0.00 -0.12 34 35 36 A A A Frequencies -- 3309.5426 3315.9947 3319.9325 Red. masses -- 1.0779 1.0587 1.0559 Frc consts -- 6.9562 6.8590 6.8569 IR Inten -- 0.0985 0.0002 33.8410 Raman Activ -- 92.6258 36.9632 0.0020 Depolar (P) -- 0.7493 0.7500 0.1519 Depolar (U) -- 0.8567 0.8571 0.2637 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 0.00 0.03 -0.01 0.00 -0.03 0.02 2 1 0.06 -0.20 -0.11 0.10 -0.32 -0.17 -0.10 0.31 0.17 3 1 -0.02 0.00 0.10 -0.06 -0.01 0.33 0.06 0.01 -0.33 4 6 0.02 0.00 -0.05 0.00 -0.01 0.00 0.00 0.00 0.00 5 6 0.00 -0.02 0.00 0.00 0.03 0.01 0.00 -0.03 -0.02 6 1 -0.02 0.00 0.10 0.06 -0.01 -0.33 -0.06 0.01 0.33 7 1 0.06 0.20 -0.11 -0.10 -0.32 0.17 0.10 0.31 -0.17 8 1 -0.22 0.00 0.61 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.05 0.17 0.09 -0.10 0.32 0.17 -0.10 0.31 0.17 10 6 0.00 -0.01 0.00 0.00 -0.03 0.01 0.00 -0.03 0.02 11 6 -0.02 0.00 0.05 0.00 0.01 0.00 0.00 0.00 0.00 12 1 0.02 0.00 -0.09 0.06 0.01 -0.33 0.06 0.01 -0.34 13 6 0.00 0.01 0.00 0.00 -0.03 -0.01 0.00 -0.03 -0.01 14 1 0.20 0.00 -0.54 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.05 -0.17 0.09 0.09 0.32 -0.17 0.10 0.31 -0.17 16 1 0.02 0.00 -0.09 -0.06 0.01 0.32 -0.06 0.01 0.33 37 38 39 A A A Frequencies -- 3322.8799 3327.3350 3394.4289 Red. masses -- 1.0719 1.0685 1.1159 Frc consts -- 6.9735 6.9697 7.5757 IR Inten -- 31.9265 0.0004 6.1750 Raman Activ -- 0.0025 370.4860 0.0016 Depolar (P) -- 0.2476 0.0782 0.7398 Depolar (U) -- 0.3969 0.1450 0.8505 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.02 0.00 -0.03 0.02 0.01 -0.02 -0.04 2 1 0.07 -0.24 -0.13 -0.08 0.26 0.14 -0.09 0.29 0.15 3 1 -0.06 -0.01 0.31 0.06 0.02 -0.33 -0.06 -0.03 0.36 4 6 -0.01 0.00 0.03 0.01 0.00 -0.03 0.00 0.00 0.00 5 6 0.00 -0.03 -0.02 0.00 0.03 0.02 -0.01 -0.02 0.04 6 1 -0.06 0.01 0.31 0.06 -0.02 -0.33 0.06 -0.03 -0.36 7 1 0.07 0.25 -0.13 -0.08 -0.26 0.14 0.09 0.29 -0.15 8 1 0.12 0.00 -0.34 -0.11 0.00 0.29 0.00 0.00 0.00 9 1 0.07 -0.24 -0.13 0.08 -0.26 -0.14 -0.09 0.29 0.14 10 6 0.00 0.03 -0.02 0.00 0.03 -0.02 0.01 -0.02 -0.04 11 6 -0.01 0.00 0.03 -0.01 0.00 0.03 0.00 0.00 0.00 12 1 -0.06 -0.01 0.31 -0.06 -0.02 0.33 -0.06 -0.03 0.36 13 6 0.00 -0.03 -0.02 0.00 -0.03 -0.02 -0.01 -0.02 0.04 14 1 0.12 0.00 -0.34 0.11 0.00 -0.29 0.00 0.00 0.00 15 1 0.07 0.25 -0.13 0.08 0.26 -0.14 0.09 0.29 -0.15 16 1 -0.06 0.02 0.32 -0.06 0.02 0.33 0.06 -0.03 -0.36 40 41 42 A A A Frequencies -- 3398.4764 3399.2752 3402.6685 Red. masses -- 1.1148 1.1159 1.1138 Frc consts -- 7.5859 7.5968 7.5980 IR Inten -- 0.0001 0.0003 39.0124 Raman Activ -- 102.5664 131.3854 0.0010 Depolar (P) -- 0.7500 0.6706 0.6964 Depolar (U) -- 0.8571 0.8028 0.8210 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.04 0.01 -0.02 -0.04 -0.01 0.02 0.04 2 1 -0.09 0.29 0.14 -0.08 0.29 0.14 0.08 -0.28 -0.14 3 1 -0.06 -0.02 0.37 -0.07 -0.03 0.35 0.06 0.03 -0.36 4 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 5 6 -0.01 -0.02 0.04 0.01 0.02 -0.04 -0.01 -0.02 0.04 6 1 0.06 -0.02 -0.36 -0.07 0.03 0.35 0.06 -0.03 -0.36 7 1 0.09 0.28 -0.14 -0.09 -0.29 0.14 0.08 0.28 -0.14 8 1 0.00 0.00 0.00 -0.04 0.00 0.12 0.05 0.00 -0.12 9 1 0.09 -0.29 -0.14 0.08 -0.29 -0.14 0.08 -0.28 -0.14 10 6 -0.01 0.02 0.04 -0.01 0.02 0.04 -0.01 0.02 0.04 11 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 12 1 0.06 0.02 -0.37 0.07 0.03 -0.35 0.06 0.03 -0.36 13 6 0.01 0.02 -0.04 -0.01 -0.02 0.04 -0.01 -0.02 0.04 14 1 0.00 0.00 0.00 0.04 0.00 -0.12 0.05 0.00 -0.12 15 1 -0.09 -0.29 0.14 0.08 0.29 -0.14 0.08 0.28 -0.14 16 1 -0.06 0.03 0.37 0.06 -0.03 -0.35 0.06 -0.03 -0.36 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 395.61721 492.56161 774.49938 X 0.99993 0.00018 -0.01167 Y -0.00018 1.00000 0.00000 Z 0.01167 0.00000 0.99993 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21893 0.17584 0.11183 Rotational constants (GHZ): 4.56184 3.66399 2.33020 1 imaginary frequencies ignored. Zero-point vibrational energy 397447.7 (Joules/Mol) 94.99229 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 290.70 438.86 543.97 587.62 714.35 (Kelvin) 723.43 750.16 1212.54 1213.03 1217.76 1252.13 1393.32 1557.96 1561.81 1580.00 1593.27 1621.64 1639.72 1688.23 1703.93 1718.03 1971.67 2010.91 2030.05 2041.72 2273.87 2308.44 2413.93 2417.13 2418.55 2517.73 4760.01 4761.69 4770.97 4776.64 4780.88 4787.29 4883.82 4889.64 4890.79 4895.68 Zero-point correction= 0.151380 (Hartree/Particle) Thermal correction to Energy= 0.157021 Thermal correction to Enthalpy= 0.157965 Thermal correction to Gibbs Free Energy= 0.122594 Sum of electronic and zero-point Energies= -231.463806 Sum of electronic and thermal Energies= -231.458165 Sum of electronic and thermal Enthalpies= -231.457220 Sum of electronic and thermal Free Energies= -231.492591 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.532 21.811 74.444 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.515 Vibrational 96.755 15.849 8.800 Vibration 1 0.639 1.837 2.114 Vibration 2 0.696 1.664 1.389 Vibration 3 0.748 1.517 1.047 Vibration 4 0.773 1.452 0.932 Vibration 5 0.852 1.258 0.667 Vibration 6 0.858 1.244 0.651 Vibration 7 0.876 1.203 0.607 Q Log10(Q) Ln(Q) Total Bot 0.408077D-56 -56.389258 -129.841065 Total V=0 0.173977D+14 13.240492 30.487360 Vib (Bot) 0.100397D-68 -68.998280 -158.874411 Vib (Bot) 1 0.986085D+00 -0.006085 -0.014012 Vib (Bot) 2 0.621713D+00 -0.206410 -0.475277 Vib (Bot) 3 0.478865D+00 -0.319787 -0.736336 Vib (Bot) 4 0.433700D+00 -0.362811 -0.835402 Vib (Bot) 5 0.332050D+00 -0.478796 -1.102469 Vib (Bot) 6 0.326056D+00 -0.486708 -1.120687 Vib (Bot) 7 0.309193D+00 -0.509770 -1.173788 Vib (V=0) 0.428026D+01 0.631470 1.454013 Vib (V=0) 1 0.160561D+01 0.205639 0.473501 Vib (V=0) 2 0.129783D+01 0.113217 0.260691 Vib (V=0) 3 0.119232D+01 0.076394 0.175904 Vib (V=0) 4 0.116189D+01 0.065164 0.150046 Vib (V=0) 5 0.110021D+01 0.041477 0.095505 Vib (V=0) 6 0.109692D+01 0.040175 0.092505 Vib (V=0) 7 0.108788D+01 0.036580 0.084229 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.139067D+06 5.143225 11.842713 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001289634 -0.011230831 0.000444930 2 1 -0.000005819 0.000012874 0.000014778 3 1 0.000006700 0.000031284 0.000021259 4 6 0.000044438 -0.000043370 -0.000025859 5 6 -0.001214173 -0.011209832 0.000594817 6 1 -0.000009968 0.000016539 -0.000021384 7 1 -0.000010014 0.000006252 -0.000010127 8 1 0.000010711 0.000013359 0.000011073 9 1 -0.000006673 -0.000003354 -0.000009752 10 6 0.001307441 0.011237036 -0.000426297 11 6 -0.000036470 -0.000013833 -0.000090183 12 1 -0.000013369 -0.000041069 -0.000018902 13 6 0.001227560 0.011203810 -0.000510898 14 1 -0.000008610 -0.000003449 -0.000001879 15 1 0.000006773 -0.000014069 0.000014306 16 1 -0.000008892 0.000038654 0.000014116 ------------------------------------------------------------------- Cartesian Forces: Max 0.011237036 RMS 0.003262663 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005346554 RMS 0.001174124 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- 0.00647 0.00738 0.00937 0.01216 0.01594 Eigenvalues --- 0.01687 0.02204 0.02507 0.02744 0.02793 Eigenvalues --- 0.02808 0.03002 0.03602 0.04310 0.08587 Eigenvalues --- 0.08793 0.11501 0.12218 0.12332 0.12516 Eigenvalues --- 0.13052 0.14801 0.15193 0.15954 0.16932 Eigenvalues --- 0.18264 0.27120 0.31392 0.32320 0.35766 Eigenvalues --- 0.36474 0.36681 0.38030 0.38390 0.39138 Eigenvalues --- 0.39354 0.39948 0.47663 0.48592 0.52104 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Angle between quadratic step and forces= 63.85 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00042800 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02998 0.00073 0.00000 0.00006 0.00006 2.03005 R2 2.02750 0.00030 0.00000 0.00000 0.00000 2.02750 R3 2.61041 0.00092 0.00000 -0.00013 -0.00013 2.61028 R4 5.26581 -0.00116 0.00000 0.00017 0.00017 5.26598 R5 4.15740 -0.00535 0.00000 0.00000 0.00000 4.15740 R6 6.22467 0.00084 0.00000 0.00024 0.00024 6.22491 R7 4.90819 -0.00122 0.00000 0.00043 0.00043 4.90862 R8 4.90854 -0.00131 0.00000 0.00008 0.00008 4.90863 R9 5.37407 -0.00125 0.00000 0.00111 0.00111 5.37518 R10 2.61041 0.00134 0.00000 -0.00012 -0.00012 2.61029 R11 2.03332 -0.00047 0.00000 0.00001 0.00001 2.03333 R12 5.26598 -0.00176 0.00000 -0.00002 -0.00002 5.26596 R13 5.56433 -0.00061 0.00000 -0.00006 -0.00006 5.56427 R14 5.37393 -0.00092 0.00000 0.00122 0.00122 5.37515 R15 5.26644 -0.00110 0.00000 -0.00046 -0.00046 5.26598 R16 6.85402 0.00033 0.00000 0.00018 0.00018 6.85420 R17 5.37686 -0.00133 0.00000 -0.00166 -0.00166 5.37520 R18 2.02749 0.00076 0.00000 0.00001 0.00001 2.02750 R19 2.03000 0.00047 0.00000 0.00005 0.00005 2.03005 R20 4.90862 -0.00089 0.00000 -0.00001 -0.00001 4.90861 R21 4.15738 -0.00320 0.00000 0.00000 0.00000 4.15738 R22 5.26567 -0.00139 0.00000 0.00030 0.00030 5.26597 R23 4.74746 -0.00114 0.00000 0.00062 0.00062 4.74808 R24 6.22407 -0.00071 0.00000 0.00081 0.00081 6.22488 R25 4.74791 -0.00121 0.00000 0.00017 0.00017 4.74808 R26 5.37405 -0.00071 0.00000 0.00111 0.00111 5.37516 R27 4.90851 -0.00083 0.00000 0.00010 0.00010 4.90861 R28 6.85424 0.00004 0.00000 -0.00004 -0.00004 6.85420 R29 6.22561 0.00074 0.00000 -0.00069 -0.00069 6.22492 R30 2.03000 0.00050 0.00000 0.00005 0.00005 2.03005 R31 2.61041 0.00149 0.00000 -0.00012 -0.00012 2.61029 R32 2.02749 0.00078 0.00000 0.00002 0.00002 2.02750 R33 2.61021 0.00098 0.00000 0.00007 0.00007 2.61028 R34 2.03335 -0.00032 0.00000 -0.00002 -0.00002 2.03333 R35 2.03001 0.00069 0.00000 0.00004 0.00004 2.03005 R36 2.02747 0.00034 0.00000 0.00003 0.00003 2.02750 A1 2.00727 -0.00025 0.00000 -0.00014 -0.00014 2.00713 A2 2.09525 -0.00088 0.00000 -0.00022 -0.00022 2.09503 A3 2.09013 0.00037 0.00000 0.00022 0.00022 2.09035 A4 2.12860 0.00073 0.00000 0.00024 0.00024 2.12884 A5 2.06146 -0.00082 0.00000 -0.00020 -0.00020 2.06126 A6 2.06126 -0.00012 0.00000 0.00000 0.00000 2.06126 A7 2.09016 -0.00023 0.00000 0.00020 0.00020 2.09036 A8 2.09513 -0.00050 0.00000 -0.00010 -0.00010 2.09503 A9 2.00730 -0.00011 0.00000 -0.00017 -0.00017 2.00713 A10 2.09511 -0.00057 0.00000 -0.00008 -0.00008 2.09503 A11 2.00739 -0.00016 0.00000 -0.00025 -0.00025 2.00713 A12 2.09024 -0.00017 0.00000 0.00011 0.00011 2.09035 A13 2.12890 0.00054 0.00000 -0.00006 -0.00006 2.12884 A14 2.06121 0.00026 0.00000 0.00005 0.00005 2.06126 A15 2.06123 -0.00099 0.00000 0.00003 0.00003 2.06126 A16 2.09496 -0.00084 0.00000 0.00006 0.00006 2.09502 A17 2.09029 0.00039 0.00000 0.00008 0.00008 2.09036 A18 2.00717 -0.00028 0.00000 -0.00004 -0.00004 2.00713 D1 -3.11933 -0.00042 0.00000 0.00001 0.00001 -3.11932 D2 -0.25152 -0.00134 0.00000 0.00017 0.00017 -0.25135 D3 0.48846 0.00148 0.00000 0.00039 0.00039 0.48885 D4 -2.92690 0.00056 0.00000 0.00055 0.00055 -2.92635 D5 -0.48853 -0.00201 0.00000 -0.00032 -0.00032 -0.48885 D6 3.11943 0.00005 0.00000 -0.00010 -0.00010 3.11933 D7 2.92680 -0.00098 0.00000 -0.00045 -0.00045 2.92636 D8 0.25158 0.00108 0.00000 -0.00023 -0.00023 0.25136 D9 3.11959 0.00012 0.00000 -0.00026 -0.00026 3.11933 D10 0.25166 0.00107 0.00000 -0.00030 -0.00030 0.25136 D11 -0.48797 -0.00210 0.00000 -0.00088 -0.00088 -0.48885 D12 2.92728 -0.00115 0.00000 -0.00092 -0.00092 2.92636 D13 -3.11895 -0.00044 0.00000 -0.00036 -0.00036 -3.11931 D14 0.48946 0.00140 0.00000 -0.00060 -0.00060 0.48886 D15 -0.25102 -0.00120 0.00000 -0.00032 -0.00032 -0.25134 D16 -2.92579 0.00064 0.00000 -0.00056 -0.00056 -2.92635 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.001502 0.001800 YES RMS Displacement 0.000428 0.001200 YES Predicted change in Energy=-1.176705D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0742 -DE/DX = 0.0007 ! ! R2 R(1,3) 1.0729 -DE/DX = 0.0003 ! ! R3 R(1,4) 1.3814 -DE/DX = 0.0009 ! ! R4 R(1,11) 2.7865 -DE/DX = -0.0012 ! ! R5 R(1,13) 2.2 -DE/DX = -0.0053 ! ! R6 R(1,14) 3.294 -DE/DX = 0.0008 ! ! R7 R(1,15) 2.5973 -DE/DX = -0.0012 ! ! R8 R(2,13) 2.5975 -DE/DX = -0.0013 ! ! R9 R(3,11) 2.8438 -DE/DX = -0.0013 ! ! R10 R(4,5) 1.3814 -DE/DX = 0.0013 ! ! R11 R(4,8) 1.076 -DE/DX = -0.0005 ! ! R12 R(4,10) 2.7866 -DE/DX = -0.0018 ! ! R13 R(4,11) 2.9445 -DE/DX = -0.0006 ! ! R14 R(4,12) 2.8438 -DE/DX = -0.0009 ! ! R15 R(4,13) 2.7869 -DE/DX = -0.0011 ! ! R16 R(4,14) 3.627 -DE/DX = 0.0003 ! ! R17 R(4,16) 2.8453 -DE/DX = -0.0013 ! ! R18 R(5,6) 1.0729 -DE/DX = 0.0008 ! ! R19 R(5,7) 1.0742 -DE/DX = 0.0005 ! ! R20 R(5,9) 2.5975 -DE/DX = -0.0009 ! ! R21 R(5,10) 2.2 -DE/DX = -0.0032 ! ! R22 R(5,11) 2.7865 -DE/DX = -0.0014 ! ! R23 R(5,12) 2.5122 -DE/DX = -0.0011 ! ! R24 R(5,14) 3.2936 -DE/DX = -0.0007 ! ! R25 R(6,10) 2.5125 -DE/DX = -0.0012 ! ! R26 R(6,11) 2.8438 -DE/DX = -0.0007 ! ! R27 R(7,10) 2.5975 -DE/DX = -0.0008 ! ! R28 R(8,11) 3.6271 -DE/DX = 0.0 ! ! R29 R(8,13) 3.2945 -DE/DX = 0.0007 ! ! R30 R(9,10) 1.0742 -DE/DX = 0.0005 ! ! R31 R(10,11) 1.3814 -DE/DX = 0.0015 ! ! R32 R(10,12) 1.0729 -DE/DX = 0.0008 ! ! R33 R(11,13) 1.3813 -DE/DX = 0.001 ! ! R34 R(11,14) 1.076 -DE/DX = -0.0003 ! ! R35 R(13,15) 1.0742 -DE/DX = 0.0007 ! ! R36 R(13,16) 1.0729 -DE/DX = 0.0003 ! ! A1 A(2,1,3) 115.0083 -DE/DX = -0.0002 ! ! A2 A(2,1,4) 120.0492 -DE/DX = -0.0009 ! ! A3 A(3,1,4) 119.7557 -DE/DX = 0.0004 ! ! A4 A(1,4,5) 121.9599 -DE/DX = 0.0007 ! ! A5 A(1,4,8) 118.1127 -DE/DX = -0.0008 ! ! A6 A(5,4,8) 118.1014 -DE/DX = -0.0001 ! ! A7 A(4,5,6) 119.7573 -DE/DX = -0.0002 ! ! A8 A(4,5,7) 120.0421 -DE/DX = -0.0005 ! ! A9 A(6,5,7) 115.0097 -DE/DX = -0.0001 ! ! A10 A(9,10,11) 120.0411 -DE/DX = -0.0006 ! ! A11 A(9,10,12) 115.0148 -DE/DX = -0.0002 ! ! A12 A(11,10,12) 119.7622 -DE/DX = -0.0002 ! ! A13 A(10,11,13) 121.9771 -DE/DX = 0.0005 ! ! A14 A(10,11,14) 118.0986 -DE/DX = 0.0003 ! ! A15 A(13,11,14) 118.0999 -DE/DX = -0.001 ! ! A16 A(11,13,15) 120.0325 -DE/DX = -0.0008 ! ! A17 A(11,13,16) 119.7646 -DE/DX = 0.0004 ! ! A18 A(15,13,16) 115.0022 -DE/DX = -0.0003 ! ! D1 D(2,1,4,5) -178.7247 -DE/DX = -0.0004 ! ! D2 D(2,1,4,8) -14.4108 -DE/DX = -0.0013 ! ! D3 D(3,1,4,5) 27.987 -DE/DX = 0.0015 ! ! D4 D(3,1,4,8) -167.6991 -DE/DX = 0.0006 ! ! D5 D(1,4,5,6) -27.9909 -DE/DX = -0.002 ! ! D6 D(1,4,5,7) 178.7303 -DE/DX = 0.0001 ! ! D7 D(8,4,5,6) 167.6935 -DE/DX = -0.001 ! ! D8 D(8,4,5,7) 14.4147 -DE/DX = 0.0011 ! ! D9 D(9,10,11,13) 178.7395 -DE/DX = 0.0001 ! ! D10 D(9,10,11,14) 14.419 -DE/DX = 0.0011 ! ! D11 D(12,10,11,13) -27.9585 -DE/DX = -0.0021 ! ! D12 D(12,10,11,14) 167.7209 -DE/DX = -0.0011 ! ! D13 D(10,11,13,15) -178.7028 -DE/DX = -0.0004 ! ! D14 D(10,11,13,16) 28.0442 -DE/DX = 0.0014 ! ! D15 D(14,11,13,15) -14.3824 -DE/DX = -0.0012 ! ! 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