Entering Link 1 = C:\G03W\l1.exe PID= 1476. 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. 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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 24-Mar-2011 ****************************************** %chk=H:\Comp Lab module3\react anti_optimisation(anti3).chk --------------------------------- # opt rhf/3-21g geom=connectivity --------------------------------- 1/18=20,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=5,11=1,16=1,25=1,30=1/1,2,3; 4/7=1/1; 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=1,16=1,25=1,30=1/1,2,3; 4/5=5,7=1,16=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; ---------------------------- react anti_optimisationanti3 ---------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.18977 -0.80095 -1.29589 H -1.41435 -1.17212 -1.94064 H -3.18728 -0.81862 -1.6919 C -0.55813 -0.30875 0.53945 H -0.42573 -1.17698 1.17973 H -0.45153 0.57513 1.15722 C 0.55814 -0.30886 -0.53944 H 0.45159 0.57491 -1.15737 H 0.42575 -1.1772 -1.17957 C 1.92964 -0.34675 0.08838 H 2.7101 -0.76338 -0.52587 C 2.20913 0.06717 1.30605 H 1.45683 0.48749 1.94802 H 3.20105 0.00593 1.71162 C -1.92963 -0.34674 -0.08835 H -2.73334 0.01683 0.52961 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0746 estimate D2E/DX2 ! ! R2 R(1,3) 1.0734 estimate D2E/DX2 ! ! R3 R(1,15) 1.3161 estimate D2E/DX2 ! ! R4 R(4,5) 1.0869 estimate D2E/DX2 ! ! R5 R(4,6) 1.0836 estimate D2E/DX2 ! ! R6 R(4,7) 1.5524 estimate D2E/DX2 ! ! R7 R(4,15) 1.5088 estimate D2E/DX2 ! ! R8 R(7,8) 1.0836 estimate D2E/DX2 ! ! R9 R(7,9) 1.0869 estimate D2E/DX2 ! ! R10 R(7,10) 1.5088 estimate D2E/DX2 ! ! R11 R(10,11) 1.077 estimate D2E/DX2 ! ! R12 R(10,12) 1.3161 estimate D2E/DX2 ! ! R13 R(12,13) 1.0746 estimate D2E/DX2 ! ! R14 R(12,14) 1.0734 estimate D2E/DX2 ! ! R15 R(15,16) 1.077 estimate D2E/DX2 ! ! A1 A(2,1,3) 116.3307 estimate D2E/DX2 ! ! A2 A(2,1,15) 121.8075 estimate D2E/DX2 ! ! A3 A(3,1,15) 121.8615 estimate D2E/DX2 ! ! A4 A(5,4,6) 107.6829 estimate D2E/DX2 ! ! A5 A(5,4,7) 108.7695 estimate D2E/DX2 ! ! A6 A(5,4,15) 109.6165 estimate D2E/DX2 ! ! A7 A(6,4,7) 108.9973 estimate D2E/DX2 ! ! A8 A(6,4,15) 110.3137 estimate D2E/DX2 ! ! A9 A(7,4,15) 111.3726 estimate D2E/DX2 ! ! A10 A(4,7,8) 108.9979 estimate D2E/DX2 ! ! A11 A(4,7,9) 108.7701 estimate D2E/DX2 ! ! A12 A(4,7,10) 111.3719 estimate D2E/DX2 ! ! A13 A(8,7,9) 107.6832 estimate D2E/DX2 ! ! A14 A(8,7,10) 110.3129 estimate D2E/DX2 ! ! A15 A(9,7,10) 109.6165 estimate D2E/DX2 ! ! A16 A(7,10,11) 115.5362 estimate D2E/DX2 ! ! A17 A(7,10,12) 124.7572 estimate D2E/DX2 ! ! A18 A(11,10,12) 119.6987 estimate D2E/DX2 ! ! A19 A(10,12,13) 121.8078 estimate D2E/DX2 ! ! A20 A(10,12,14) 121.862 estimate D2E/DX2 ! ! A21 A(13,12,14) 116.33 estimate D2E/DX2 ! ! A22 A(1,15,4) 124.7584 estimate D2E/DX2 ! ! A23 A(1,15,16) 119.6982 estimate D2E/DX2 ! ! A24 A(4,15,16) 115.5355 estimate D2E/DX2 ! ! D1 D(2,1,15,4) -1.0281 estimate D2E/DX2 ! ! D2 D(2,1,15,16) -179.9609 estimate D2E/DX2 ! ! D3 D(3,1,15,4) 179.1419 estimate D2E/DX2 ! ! D4 D(3,1,15,16) 0.2091 estimate D2E/DX2 ! ! D5 D(5,4,7,8) -177.9277 estimate D2E/DX2 ! ! D6 D(5,4,7,9) 64.9235 estimate D2E/DX2 ! ! D7 D(5,4,7,10) -55.9907 estimate D2E/DX2 ! ! D8 D(6,4,7,8) -60.78 estimate D2E/DX2 ! ! D9 D(6,4,7,9) -177.9288 estimate D2E/DX2 ! ! D10 D(6,4,7,10) 61.157 estimate D2E/DX2 ! ! D11 D(15,4,7,8) 61.1579 estimate D2E/DX2 ! ! D12 D(15,4,7,9) -55.9908 estimate D2E/DX2 ! ! D13 D(15,4,7,10) -176.9051 estimate D2E/DX2 ! ! D14 D(5,4,15,1) -97.2371 estimate D2E/DX2 ! ! D15 D(5,4,15,16) 81.7355 estimate D2E/DX2 ! ! D16 D(6,4,15,1) 144.3524 estimate D2E/DX2 ! ! D17 D(6,4,15,16) -36.675 estimate D2E/DX2 ! ! D18 D(7,4,15,1) 23.18 estimate D2E/DX2 ! ! D19 D(7,4,15,16) -157.8474 estimate D2E/DX2 ! ! D20 D(4,7,10,11) 154.806 estimate D2E/DX2 ! ! D21 D(4,7,10,12) -24.16 estimate D2E/DX2 ! ! D22 D(8,7,10,11) -84.0218 estimate D2E/DX2 ! ! D23 D(8,7,10,12) 97.0121 estimate D2E/DX2 ! ! D24 D(9,7,10,11) 34.3887 estimate D2E/DX2 ! ! D25 D(9,7,10,12) -144.5774 estimate D2E/DX2 ! ! D26 D(7,10,12,13) -1.0279 estimate D2E/DX2 ! ! D27 D(7,10,12,14) 179.1324 estimate D2E/DX2 ! ! D28 D(11,10,12,13) -179.9538 estimate D2E/DX2 ! ! D29 D(11,10,12,14) 0.2064 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.189771 -0.800954 -1.295895 2 1 0 -1.414345 -1.172120 -1.940636 3 1 0 -3.187277 -0.818621 -1.691902 4 6 0 -0.558125 -0.308746 0.539448 5 1 0 -0.425732 -1.176977 1.179733 6 1 0 -0.451531 0.575129 1.157217 7 6 0 0.558145 -0.308856 -0.539442 8 1 0 0.451585 0.574910 -1.157370 9 1 0 0.425747 -1.177201 -1.179569 10 6 0 1.929643 -0.346754 0.088384 11 1 0 2.710101 -0.763378 -0.525873 12 6 0 2.209129 0.067174 1.306048 13 1 0 1.456833 0.487493 1.948017 14 1 0 3.201054 0.005929 1.711620 15 6 0 -1.929627 -0.346737 -0.088352 16 1 0 -2.733337 0.016829 0.529610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074588 0.000000 3 H 1.073384 1.824861 0.000000 4 C 2.504600 2.762126 3.485876 0.000000 5 H 3.062998 3.273237 4.000105 1.086885 0.000000 6 H 3.306485 3.684641 4.188595 1.083622 1.752441 7 C 2.892304 2.568908 3.951735 1.552437 2.162686 8 H 2.981435 2.673446 3.933061 2.163227 3.049729 9 H 2.645001 1.991278 3.666744 2.162692 2.508252 10 C 4.369450 3.997550 5.438285 2.528615 2.725455 11 H 4.960151 4.379462 6.011801 3.467406 3.593551 12 C 5.184021 5.020595 6.236468 2.895977 2.916566 13 H 5.047849 5.110734 6.043401 2.584206 2.627693 14 H 6.225528 6.002390 7.285233 3.950245 3.851720 15 C 1.316111 2.092302 2.091825 1.508838 2.135190 16 H 2.072849 3.042278 2.416434 2.199464 2.678222 6 7 8 9 10 6 H 0.000000 7 C 2.163221 0.000000 8 H 2.484539 1.083620 0.000000 9 H 3.049729 1.086883 1.752442 0.000000 10 C 2.768079 1.508843 2.141500 2.135193 0.000000 11 H 3.823652 2.199475 2.700129 2.411813 1.077034 12 C 2.712799 2.504592 3.068418 3.302607 1.316114 13 H 2.067582 2.762112 3.265209 3.690005 2.092308 14 H 3.738011 3.485877 4.014277 4.178648 2.091833 15 C 2.141506 2.528622 2.768105 2.725475 3.863315 16 H 2.431508 3.476032 3.647066 3.785078 4.697899 11 12 13 14 15 11 H 0.000000 12 C 2.072855 0.000000 13 H 3.042284 1.074589 0.000000 14 H 2.416452 1.073385 1.824855 0.000000 15 C 4.678899 4.386909 4.038669 5.448684 0.000000 16 H 5.599446 5.003335 4.448699 6.050972 1.077036 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.544838 -0.474407 -0.059492 2 1 0 2.089949 -1.429711 -0.247138 3 1 0 3.613229 -0.467865 0.043701 4 6 0 0.330767 0.695350 -0.110262 5 1 0 0.080111 1.000915 -1.122744 6 1 0 -0.082367 1.432695 0.567882 7 6 0 -0.330638 -0.679945 0.174640 8 1 0 -0.113553 -0.971036 1.195606 9 1 0 0.112594 -1.423932 -0.482129 10 6 0 -1.821830 -0.630012 -0.049990 11 1 0 -2.287014 -1.571343 -0.289788 12 6 0 -2.553359 0.462471 0.009188 13 1 0 -2.124473 1.419227 0.244589 14 1 0 -3.611149 0.446610 -0.172429 15 6 0 1.830372 0.626276 0.041416 16 1 0 2.321777 1.566048 0.229450 --------------------------------------------------------------------- Rotational constants (GHZ): 11.0397156 1.7500654 1.5490856 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 218.9117396601 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) = -231.684314413 A.U. after 11 cycles Convg = 0.5347D-08 -V/T = 2.0016 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 -- -11.17226 -11.17207 -11.16715 -11.16689 -11.15557 Alpha occ. eigenvalues -- -11.15548 -1.10366 -1.05088 -0.96548 -0.88626 Alpha occ. eigenvalues -- -0.76577 -0.72590 -0.66937 -0.62802 -0.62293 Alpha occ. eigenvalues -- -0.57544 -0.57207 -0.51762 -0.49666 -0.49132 Alpha occ. eigenvalues -- -0.44989 -0.36461 -0.35890 Alpha virt. eigenvalues -- 0.18870 0.19249 0.27649 0.27833 0.31467 Alpha virt. eigenvalues -- 0.31997 0.33891 0.34884 0.37420 0.38016 Alpha virt. eigenvalues -- 0.40183 0.41594 0.44493 0.51971 0.53833 Alpha virt. eigenvalues -- 0.59197 0.61641 0.89132 0.90498 0.92216 Alpha virt. eigenvalues -- 0.95750 0.98806 1.00133 1.04908 1.06476 Alpha virt. eigenvalues -- 1.07902 1.11164 1.11756 1.12431 1.12969 Alpha virt. eigenvalues -- 1.19730 1.25197 1.26816 1.32555 1.34199 Alpha virt. eigenvalues -- 1.37485 1.38730 1.39687 1.40835 1.43965 Alpha virt. eigenvalues -- 1.50027 1.50398 1.59260 1.62671 1.67166 Alpha virt. eigenvalues -- 1.76757 1.77458 2.02773 2.02857 2.20969 Alpha virt. eigenvalues -- 2.64543 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.220280 0.400453 0.396808 -0.078976 -0.000658 0.002411 2 H 0.400453 0.468037 -0.021709 -0.002448 0.000154 0.000027 3 H 0.396808 -0.021709 0.462084 0.002536 -0.000061 -0.000041 4 C -0.078976 -0.002448 0.002536 5.447395 0.383292 0.387437 5 H -0.000658 0.000154 -0.000061 0.383292 0.492295 -0.027393 6 H 0.002411 0.000027 -0.000041 0.387437 -0.027393 0.509112 7 C -0.010532 -0.000347 0.000149 0.258933 -0.044428 -0.041612 8 H 0.001519 0.000003 -0.000035 -0.043488 0.003091 -0.002530 9 H -0.001297 0.001466 0.000020 -0.042249 -0.002260 0.003151 10 C 0.000091 0.000067 -0.000001 -0.076956 0.001188 -0.002078 11 H 0.000004 0.000003 0.000000 0.002492 0.000010 -0.000012 12 C -0.000014 -0.000003 0.000000 -0.010248 0.001687 -0.000777 13 H -0.000002 0.000000 0.000000 -0.000081 0.000000 0.001281 14 H 0.000000 0.000000 0.000000 0.000124 -0.000039 0.000009 15 C 0.542685 -0.054528 -0.049168 0.268049 -0.044191 -0.046569 16 H -0.042298 0.002183 -0.002392 -0.039557 0.000497 -0.001794 7 8 9 10 11 12 1 C -0.010532 0.001519 -0.001297 0.000091 0.000004 -0.000014 2 H -0.000347 0.000003 0.001466 0.000067 0.000003 -0.000003 3 H 0.000149 -0.000035 0.000020 -0.000001 0.000000 0.000000 4 C 0.258933 -0.043488 -0.042249 -0.076956 0.002492 -0.010248 5 H -0.044428 0.003091 -0.002260 0.001188 0.000010 0.001687 6 H -0.041612 -0.002530 0.003151 -0.002078 -0.000012 -0.000777 7 C 5.449142 0.382839 0.387760 0.267966 -0.039746 -0.079352 8 H 0.382839 0.490773 -0.027244 -0.042930 0.000612 -0.000593 9 H 0.387760 -0.027244 0.511314 -0.047954 -0.001979 0.002532 10 C 0.267966 -0.042930 -0.047954 5.261536 0.404435 0.542279 11 H -0.039746 0.000612 -0.001979 0.404435 0.455528 -0.042457 12 C -0.079352 -0.000593 0.002532 0.542279 -0.042457 5.219722 13 H -0.002478 0.000155 0.000034 -0.054480 0.002187 0.400552 14 H 0.002553 -0.000058 -0.000044 -0.049170 -0.002390 0.396757 15 C -0.076356 0.001213 -0.002609 0.004579 -0.000046 0.000114 16 H 0.002465 -0.000016 0.000002 -0.000044 0.000000 0.000002 13 14 15 16 1 C -0.000002 0.000000 0.542685 -0.042298 2 H 0.000000 0.000000 -0.054528 0.002183 3 H 0.000000 0.000000 -0.049168 -0.002392 4 C -0.000081 0.000124 0.268049 -0.039557 5 H 0.000000 -0.000039 -0.044191 0.000497 6 H 0.001281 0.000009 -0.046569 -0.001794 7 C -0.002478 0.002553 -0.076356 0.002465 8 H 0.000155 -0.000058 0.001213 -0.000016 9 H 0.000034 -0.000044 -0.002609 0.000002 10 C -0.054480 -0.049170 0.004579 -0.000044 11 H 0.002187 -0.002390 -0.000046 0.000000 12 C 0.400552 0.396757 0.000114 0.000002 13 H 0.467952 -0.021693 0.000057 0.000003 14 H -0.021693 0.462250 0.000000 0.000000 15 C 0.000057 0.000000 5.261881 0.404070 16 H 0.000003 0.000000 0.404070 0.455549 Mulliken atomic charges: 1 1 C -0.430471 2 H 0.206641 3 H 0.211808 4 C -0.456253 5 H 0.236816 6 H 0.219379 7 C -0.456956 8 H 0.236689 9 H 0.219357 10 C -0.208530 11 H 0.221359 12 C -0.430201 13 H 0.206514 14 H 0.211701 15 C -0.209181 16 H 0.221327 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.012022 2 H 0.000000 3 H 0.000000 4 C -0.000058 5 H 0.000000 6 H 0.000000 7 C -0.000910 8 H 0.000000 9 H 0.000000 10 C 0.012829 11 H 0.000000 12 C -0.011986 13 H 0.000000 14 H 0.000000 15 C 0.012147 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 791.1932 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0028 Y= 0.0094 Z= -0.0120 Tot= 0.0155 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.5758 YY= -36.1840 ZZ= -42.0182 XY= 0.1157 XZ= 0.7025 YZ= 0.9702 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3502 YY= 2.7420 ZZ= -3.0922 XY= 0.1157 XZ= 0.7025 YZ= 0.9702 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.3802 YYY= -0.0076 ZZZ= 0.2863 XYY= 0.0637 XXY= 0.2177 XXZ= -1.0111 XZZ= -0.2273 YZZ= 0.0077 YYZ= -0.0580 XYZ= -0.1051 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -806.0083 YYYY= -164.7557 ZZZZ= -59.0893 XXXY= -3.2237 XXXZ= 14.4151 YYYX= 3.3226 YYYZ= 4.7113 ZZZX= 0.4722 ZZZY= -0.8281 XXYY= -163.1273 XXZZ= -175.7355 YYZZ= -38.5126 XXYZ= 5.2960 YYXZ= 0.5344 ZZXY= 0.1667 N-N= 2.189117396601D+02 E-N=-9.760363443970D+02 KE= 2.313126669938D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001819495 0.000263839 -0.001943053 2 1 -0.004800027 0.000523547 -0.000534373 3 1 0.000027520 -0.000095997 0.000525759 4 6 0.003149197 -0.000019014 -0.011592612 5 1 -0.000088245 0.001528427 0.000536315 6 1 -0.003853243 -0.000644933 -0.000898703 7 6 -0.002575031 -0.004172950 0.010999242 8 1 0.000004003 0.000380950 -0.001749570 9 1 0.004353828 0.002858173 0.002502081 10 6 0.004199719 -0.002304534 -0.001531966 11 1 0.000708839 0.001755617 0.000786787 12 6 0.001898521 0.000816565 0.001259281 13 1 0.003848547 -0.001134721 0.000692435 14 1 0.000062329 0.000527049 -0.000602359 15 6 -0.004632244 0.000790141 0.002549014 16 1 -0.000484219 -0.001072159 -0.000998279 ------------------------------------------------------------------- Cartesian Forces: Max 0.011592612 RMS 0.003093034 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.021112180 RMS 0.005554732 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.00230 0.00649 0.00649 0.01716 0.01716 Eigenvalues --- 0.03198 0.03198 0.03198 0.03198 0.04203 Eigenvalues --- 0.04203 0.05447 0.05447 0.09098 0.09098 Eigenvalues --- 0.12679 0.12679 0.15998 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21957 0.21957 Eigenvalues --- 0.22000 0.22000 0.27445 0.31467 0.31467 Eigenvalues --- 0.35175 0.35175 0.35560 0.35560 0.36355 Eigenvalues --- 0.36355 0.36656 0.36656 0.36806 0.36806 Eigenvalues --- 0.62910 0.629101000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-9.87331071D-03. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.12626977 RMS(Int)= 0.00294445 Iteration 2 RMS(Cart)= 0.00403486 RMS(Int)= 0.00050964 Iteration 3 RMS(Cart)= 0.00000874 RMS(Int)= 0.00050961 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00050961 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03068 -0.00332 0.00000 -0.00883 -0.00883 2.02185 R2 2.02840 -0.00022 0.00000 -0.00058 -0.00058 2.02782 R3 2.48709 0.00286 0.00000 0.00447 0.00447 2.49156 R4 2.05391 -0.00092 0.00000 -0.00253 -0.00253 2.05138 R5 2.04775 -0.00142 0.00000 -0.00388 -0.00388 2.04387 R6 2.93368 0.00040 0.00000 0.00141 0.00141 2.93509 R7 2.85129 0.01080 0.00000 0.03327 0.03327 2.88457 R8 2.04774 0.00131 0.00000 0.00358 0.00358 2.05132 R9 2.05391 -0.00429 0.00000 -0.01186 -0.01186 2.04206 R10 2.85130 0.01000 0.00000 0.03082 0.03082 2.88212 R11 2.03530 -0.00061 0.00000 -0.00164 -0.00164 2.03366 R12 2.48709 0.00255 0.00000 0.00399 0.00399 2.49108 R13 2.03068 -0.00272 0.00000 -0.00724 -0.00724 2.02344 R14 2.02840 -0.00020 0.00000 -0.00053 -0.00053 2.02787 R15 2.03530 -0.00057 0.00000 -0.00154 -0.00154 2.03377 A1 2.03035 -0.00213 0.00000 -0.01252 -0.01252 2.01783 A2 2.12594 0.00507 0.00000 0.02983 0.02982 2.15577 A3 2.12689 -0.00294 0.00000 -0.01729 -0.01730 2.10959 A4 1.87942 0.00246 0.00000 -0.01537 -0.01629 1.86313 A5 1.89839 -0.00589 0.00000 -0.01189 -0.01295 1.88543 A6 1.91317 -0.00497 0.00000 -0.00801 -0.00963 1.90354 A7 1.90236 -0.00337 0.00000 -0.00717 -0.00590 1.89646 A8 1.92534 -0.00990 0.00000 -0.06043 -0.06080 1.86454 A9 1.94382 0.02111 0.00000 0.09965 0.09928 2.04310 A10 1.90237 -0.00529 0.00000 -0.01443 -0.01456 1.88781 A11 1.89840 -0.00223 0.00000 0.00320 0.00386 1.90226 A12 1.94381 0.01834 0.00000 0.08655 0.08636 2.03016 A13 1.87943 0.00211 0.00000 -0.01339 -0.01422 1.86520 A14 1.92532 -0.00513 0.00000 -0.01815 -0.01900 1.90632 A15 1.91317 -0.00828 0.00000 -0.04665 -0.04758 1.86558 A16 2.01649 -0.00486 0.00000 -0.01892 -0.01915 1.99734 A17 2.17742 0.01243 0.00000 0.05422 0.05399 2.23142 A18 2.08914 -0.00755 0.00000 -0.03468 -0.03490 2.05424 A19 2.12595 0.00426 0.00000 0.02507 0.02506 2.15101 A20 2.12689 -0.00246 0.00000 -0.01445 -0.01446 2.11244 A21 2.03034 -0.00180 0.00000 -0.01062 -0.01062 2.01972 A22 2.17745 0.01490 0.00000 0.06478 0.06478 2.24222 A23 2.08913 -0.00872 0.00000 -0.03993 -0.03994 2.04919 A24 2.01648 -0.00618 0.00000 -0.02493 -0.02494 1.99154 D1 -0.01794 -0.00012 0.00000 -0.00427 -0.00426 -0.02220 D2 -3.14091 0.00002 0.00000 0.00192 0.00190 -3.13901 D3 3.12662 -0.00031 0.00000 -0.00894 -0.00892 3.11769 D4 0.00365 -0.00018 0.00000 -0.00275 -0.00276 0.00089 D5 -3.10542 0.00035 0.00000 -0.01379 -0.01373 -3.11915 D6 1.13313 0.00203 0.00000 0.00848 0.00909 1.14222 D7 -0.97722 0.00225 0.00000 0.00990 0.00992 -0.96730 D8 -1.06081 -0.00189 0.00000 -0.04285 -0.04329 -1.10411 D9 -3.10544 -0.00021 0.00000 -0.02057 -0.02048 -3.12592 D10 1.06739 0.00000 0.00000 -0.01915 -0.01965 1.04774 D11 1.06741 -0.00288 0.00000 -0.05880 -0.05891 1.00849 D12 -0.97722 -0.00120 0.00000 -0.03653 -0.03610 -1.01332 D13 -3.08758 -0.00099 0.00000 -0.03511 -0.03527 -3.12284 D14 -1.69711 -0.00325 0.00000 -0.05325 -0.05302 -1.75013 D15 1.42655 -0.00341 0.00000 -0.05940 -0.05920 1.36735 D16 2.51942 0.00278 0.00000 0.00710 0.00598 2.52540 D17 -0.64010 0.00261 0.00000 0.00095 -0.00020 -0.64030 D18 0.40457 -0.00034 0.00000 -0.00936 -0.00842 0.39614 D19 -2.75496 -0.00051 0.00000 -0.01551 -0.01460 -2.76956 D20 2.70187 0.00136 0.00000 0.04162 0.04121 2.74308 D21 -0.42167 0.00029 0.00000 0.00206 0.00148 -0.42020 D22 -1.46646 0.00344 0.00000 0.06893 0.06856 -1.39790 D23 1.69318 0.00238 0.00000 0.02937 0.02883 1.72201 D24 0.60020 -0.00215 0.00000 0.01289 0.01393 0.61412 D25 -2.52335 -0.00322 0.00000 -0.02667 -0.02580 -2.54916 D26 -0.01794 0.00100 0.00000 0.03087 0.03074 0.01280 D27 3.12645 0.00118 0.00000 0.03517 0.03504 -3.12169 D28 -3.14079 -0.00015 0.00000 -0.01043 -0.01030 3.13210 D29 0.00360 0.00003 0.00000 -0.00612 -0.00600 -0.00240 Item Value Threshold Converged? Maximum Force 0.021112 0.000450 NO RMS Force 0.005555 0.000300 NO Maximum Displacement 0.422130 0.001800 NO RMS Displacement 0.125846 0.001200 NO Predicted change in Energy=-5.254252D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.335030 -0.793397 -1.349249 2 1 0 -1.637727 -1.169224 -2.068445 3 1 0 -3.361578 -0.779861 -1.661520 4 6 0 -0.596751 -0.337854 0.479233 5 1 0 -0.491117 -1.185990 1.148497 6 1 0 -0.551240 0.551324 1.093306 7 6 0 0.617522 -0.335617 -0.489230 8 1 0 0.526025 0.524836 -1.144661 9 1 0 0.568676 -1.214186 -1.116482 10 6 0 1.998576 -0.329382 0.157871 11 1 0 2.786209 -0.708119 -0.470079 12 6 0 2.326308 0.098935 1.360722 13 1 0 1.616404 0.500657 2.054393 14 1 0 3.343616 0.068029 1.700843 15 6 0 -1.987002 -0.369569 -0.150240 16 1 0 -2.770400 -0.013459 0.496082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.069916 0.000000 3 H 1.073078 1.813520 0.000000 4 C 2.563685 2.874973 3.524551 0.000000 5 H 3.129358 3.415217 4.037410 1.085545 0.000000 6 H 3.310023 3.759974 4.154410 1.081570 1.739229 7 C 3.109141 2.876624 4.171912 1.553185 2.152757 8 H 3.156775 2.899144 4.133139 2.154505 3.036457 9 H 2.943256 2.403429 3.991567 2.161594 2.500817 10 C 4.611601 4.345632 5.678412 2.615161 2.813128 11 H 5.196855 4.726373 6.262585 3.533088 3.686328 12 C 5.465187 5.392679 6.500637 3.084166 3.103861 13 H 5.373378 5.511412 6.342558 2.842936 2.847292 14 H 6.503241 6.368053 7.548777 4.145307 4.072202 15 C 1.318475 2.107357 2.083691 1.526447 2.142646 16 H 2.050146 3.032415 2.364765 2.197786 2.644920 6 7 8 9 10 6 H 0.000000 7 C 2.158028 0.000000 8 H 2.483887 1.085514 0.000000 9 H 3.042105 1.080609 1.739773 0.000000 10 C 2.855213 1.525152 2.143521 2.109850 0.000000 11 H 3.894732 2.200530 2.661517 2.364613 1.076164 12 C 2.925141 2.555603 3.114378 3.309093 1.318224 13 H 2.371695 2.857820 3.379861 3.754047 2.105188 14 H 3.971471 3.520076 4.030432 4.157125 2.085145 15 C 2.110891 2.626711 2.846777 2.859807 3.997672 16 H 2.366501 3.542970 3.721319 3.897632 4.791380 11 12 13 14 15 11 H 0.000000 12 C 2.052968 0.000000 13 H 3.033569 1.070759 0.000000 14 H 2.371921 1.073105 1.815331 0.000000 15 C 4.795880 4.594251 4.313031 5.659814 0.000000 16 H 5.682598 5.170751 4.683663 6.232117 1.076224 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.699643 0.456162 -0.031485 2 1 0 -2.347760 1.452374 -0.200185 3 1 0 -3.761897 0.351906 0.079167 4 6 0 -0.388726 -0.650305 -0.120211 5 1 0 -0.149745 -0.993607 -1.121929 6 1 0 -0.030008 -1.408242 0.562903 7 6 0 0.397924 0.663811 0.137986 8 1 0 0.178338 0.996853 1.147543 9 1 0 0.032650 1.429595 -0.531243 10 6 0 1.909828 0.595028 -0.050440 11 1 0 2.377483 1.543871 -0.248238 12 6 0 2.686660 -0.467416 0.023446 13 1 0 2.316975 -1.452067 0.224243 14 1 0 3.748204 -0.387047 -0.111529 15 6 0 -1.905816 -0.594197 0.038941 16 1 0 -2.365597 -1.552137 0.209854 --------------------------------------------------------------------- Rotational constants (GHZ): 11.6846929 1.5802414 1.4223588 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.6668435499 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) = -231.685832746 A.U. after 12 cycles Convg = 0.8356D-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 0.002585057 0.001450492 0.002625714 2 1 0.002967936 -0.000513976 -0.000902905 3 1 -0.000413108 0.000263997 0.000041293 4 6 0.004946031 0.001161866 0.000077200 5 1 -0.001706816 -0.000516017 0.001281449 6 1 0.001257499 0.001736010 0.002191501 7 6 -0.005769392 -0.000987941 -0.000252040 8 1 0.001540940 0.000395144 -0.001403348 9 1 -0.001767636 -0.002245910 -0.002488185 10 6 -0.003263514 0.002388540 0.003331099 11 1 -0.001077451 -0.000040826 -0.001811917 12 6 -0.002166329 -0.000793897 -0.002271943 13 1 -0.002159749 0.000076921 0.000816948 14 1 0.000348195 -0.000218709 -0.000075772 15 6 0.003548116 -0.002158609 -0.003211289 16 1 0.001130220 0.000002916 0.002052194 ------------------------------------------------------------------- Cartesian Forces: Max 0.005769392 RMS 0.002041138 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013676641 RMS 0.003606877 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 2.89D-01 RLast= 2.58D-01 DXMaxT set to 3.00D-01 Eigenvalues --- 0.00231 0.00638 0.00649 0.01703 0.01715 Eigenvalues --- 0.03193 0.03198 0.03198 0.03201 0.03649 Eigenvalues --- 0.03715 0.05295 0.05395 0.09801 0.09989 Eigenvalues --- 0.13225 0.13324 0.15883 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16163 0.21876 0.22002 Eigenvalues --- 0.22032 0.25807 0.29186 0.31465 0.34762 Eigenvalues --- 0.35175 0.35434 0.35550 0.36325 0.36355 Eigenvalues --- 0.36409 0.36656 0.36803 0.36806 0.41542 Eigenvalues --- 0.62910 0.634001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.84884287D-04. Quartic linear search produced a step of -0.42292. Iteration 1 RMS(Cart)= 0.08852223 RMS(Int)= 0.00164241 Iteration 2 RMS(Cart)= 0.00346828 RMS(Int)= 0.00016749 Iteration 3 RMS(Cart)= 0.00000424 RMS(Int)= 0.00016746 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016746 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02185 0.00272 0.00373 0.00046 0.00420 2.02605 R2 2.02782 0.00039 0.00024 0.00036 0.00060 2.02842 R3 2.49156 -0.00335 -0.00189 -0.00107 -0.00296 2.48860 R4 2.05138 0.00103 0.00107 0.00059 0.00166 2.05305 R5 2.04387 0.00272 0.00164 0.00274 0.00438 2.04825 R6 2.93509 -0.00860 -0.00060 -0.01746 -0.01806 2.91704 R7 2.88457 -0.00917 -0.01407 -0.00261 -0.01668 2.86788 R8 2.05132 0.00103 -0.00151 0.00321 0.00170 2.05302 R9 2.04206 0.00335 0.00501 0.00038 0.00540 2.04745 R10 2.88212 -0.00753 -0.01303 -0.00066 -0.01369 2.86843 R11 2.03366 0.00028 0.00070 -0.00026 0.00043 2.03409 R12 2.49108 -0.00269 -0.00169 -0.00068 -0.00237 2.48871 R13 2.02344 0.00199 0.00306 0.00000 0.00306 2.02650 R14 2.02787 0.00031 0.00022 0.00026 0.00048 2.02836 R15 2.03377 0.00041 0.00065 -0.00001 0.00064 2.03441 A1 2.01783 0.00122 0.00530 -0.00046 0.00483 2.02266 A2 2.15577 -0.00193 -0.01261 0.00457 -0.00805 2.14772 A3 2.10959 0.00072 0.00732 -0.00410 0.00321 2.11279 A4 1.86313 -0.00214 0.00689 0.00138 0.00855 1.87168 A5 1.88543 0.00507 0.00548 0.00174 0.00719 1.89263 A6 1.90354 0.00272 0.00407 -0.00959 -0.00513 1.89841 A7 1.89646 0.00344 0.00250 0.00910 0.01125 1.90771 A8 1.86454 0.00530 0.02571 -0.00322 0.02282 1.88736 A9 2.04310 -0.01368 -0.04199 0.00076 -0.04119 2.00191 A10 1.88781 0.00434 0.00616 0.00068 0.00662 1.89443 A11 1.90226 0.00232 -0.00163 0.00761 0.00584 1.90810 A12 2.03016 -0.01120 -0.03652 0.00276 -0.03375 1.99641 A13 1.86520 -0.00187 0.00602 -0.00007 0.00622 1.87143 A14 1.90632 0.00199 0.00804 -0.01197 -0.00376 1.90256 A15 1.86558 0.00495 0.02012 0.00087 0.02147 1.88705 A16 1.99734 0.00048 0.00810 -0.00867 -0.00065 1.99669 A17 2.23142 -0.00513 -0.02284 0.00874 -0.01417 2.21724 A18 2.05424 0.00465 0.01476 0.00026 0.01494 2.06917 A19 2.15101 -0.00121 -0.01060 0.00534 -0.00527 2.14574 A20 2.11244 0.00035 0.00611 -0.00430 0.00180 2.11423 A21 2.01972 0.00086 0.00449 -0.00099 0.00349 2.02320 A22 2.24222 -0.00735 -0.02740 0.00728 -0.02014 2.22208 A23 2.04919 0.00596 0.01689 0.00179 0.01866 2.06785 A24 1.99154 0.00140 0.01055 -0.00885 0.00168 1.99322 D1 -0.02220 -0.00006 0.00180 0.00237 0.00420 -0.01800 D2 -3.13901 -0.00031 -0.00081 -0.00910 -0.00994 3.13424 D3 3.11769 0.00028 0.00377 0.00808 0.01189 3.12958 D4 0.00089 0.00003 0.00117 -0.00338 -0.00225 -0.00136 D5 -3.11915 -0.00031 0.00580 0.08944 0.09520 -3.02395 D6 1.14222 -0.00168 -0.00384 0.08511 0.08100 1.22322 D7 -0.96730 -0.00220 -0.00420 0.07609 0.07188 -0.89542 D8 -1.10411 0.00164 0.01831 0.09672 0.11526 -0.98885 D9 -3.12592 0.00028 0.00866 0.09240 0.10105 -3.02487 D10 1.04774 -0.00024 0.00831 0.08337 0.09193 1.13967 D11 1.00849 0.00181 0.02492 0.10027 0.12521 1.13370 D12 -1.01332 0.00045 0.01527 0.09594 0.11100 -0.90232 D13 -3.12284 -0.00007 0.01492 0.08692 0.10188 -3.02096 D14 -1.75013 0.00011 0.02242 -0.02784 -0.00562 -1.75575 D15 1.36735 0.00042 0.02504 -0.01657 0.00823 1.37558 D16 2.52540 -0.00150 -0.00253 -0.02302 -0.02514 2.50026 D17 -0.64030 -0.00120 0.00009 -0.01175 -0.01130 -0.65160 D18 0.39614 -0.00096 0.00356 -0.03292 -0.02950 0.36664 D19 -2.76956 -0.00066 0.00617 -0.02165 -0.01566 -2.78522 D20 2.74308 0.00055 -0.01743 0.01931 0.00195 2.74503 D21 -0.42020 0.00081 -0.00062 0.03773 0.03712 -0.38307 D22 -1.39790 -0.00024 -0.02900 0.01251 -0.01619 -1.41409 D23 1.72201 0.00002 -0.01219 0.03094 0.01898 1.74099 D24 0.61412 0.00118 -0.00589 0.00690 0.00072 0.61484 D25 -2.54916 0.00144 0.01091 0.02532 0.03590 -2.51326 D26 0.01280 0.00037 -0.01300 -0.00018 -0.01322 -0.00042 D27 -3.12169 -0.00021 -0.01482 -0.01026 -0.02511 3.13638 D28 3.13210 0.00059 0.00436 0.01867 0.02306 -3.12803 D29 -0.00240 0.00001 0.00254 0.00859 0.01117 0.00877 Item Value Threshold Converged? Maximum Force 0.013677 0.000450 NO RMS Force 0.003607 0.000300 NO Maximum Displacement 0.231183 0.001800 NO RMS Displacement 0.089198 0.001200 NO Predicted change in Energy=-9.169985D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.263008 -0.849726 -1.319227 2 1 0 -1.525218 -1.212792 -2.007215 3 1 0 -3.280662 -0.891596 -1.658058 4 6 0 -0.583781 -0.259562 0.495270 5 1 0 -0.448376 -1.081507 1.192688 6 1 0 -0.547394 0.658679 1.070010 7 6 0 0.584953 -0.277153 -0.512967 8 1 0 0.517835 0.610874 -1.135218 9 1 0 0.481969 -1.135282 -1.166348 10 6 0 1.961573 -0.331474 0.124223 11 1 0 2.733074 -0.722404 -0.516545 12 6 0 2.283481 0.029189 1.349256 13 1 0 1.569578 0.415572 2.050005 14 1 0 3.292609 -0.054308 1.705334 15 6 0 -1.962214 -0.371434 -0.129686 16 1 0 -2.761931 -0.019952 0.499518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072138 0.000000 3 H 1.073396 1.818423 0.000000 4 C 2.541751 2.838553 3.508483 0.000000 5 H 3.107463 3.378787 4.023016 1.086425 0.000000 6 H 3.305612 3.732004 4.161305 1.083889 1.747312 7 C 3.014759 2.749730 4.078204 1.543629 2.150352 8 H 3.146474 2.874056 4.118173 2.151675 3.035928 9 H 2.764021 2.177582 3.802440 2.159557 2.536432 10 C 4.494354 4.180605 5.565185 2.573261 2.740807 11 H 5.061753 4.538240 6.123454 3.498502 3.629333 12 C 5.344516 5.226337 6.391515 3.005637 2.953168 13 H 5.257511 5.356339 6.243656 2.740431 2.654878 14 H 6.375385 6.191652 7.431106 4.066052 3.913172 15 C 1.316908 2.103322 2.084417 1.517618 2.131803 16 H 2.060408 3.039085 2.384110 2.191294 2.638166 6 7 8 9 10 6 H 0.000000 7 C 2.159585 0.000000 8 H 2.449495 1.086413 0.000000 9 H 3.046175 1.083465 1.746801 0.000000 10 C 2.858291 1.517908 2.135085 2.121534 0.000000 11 H 3.896924 2.193783 2.658509 2.379114 1.076394 12 C 2.913431 2.539038 3.102978 3.306010 1.316970 13 H 2.345434 2.831639 3.360052 3.732689 2.102469 14 H 3.956969 3.507409 4.026235 4.161101 2.085279 15 C 2.121820 2.577568 2.850731 2.762638 3.932197 16 H 2.385409 3.506125 3.718490 3.813393 4.748619 11 12 13 14 15 11 H 0.000000 12 C 2.061126 0.000000 13 H 3.039061 1.072379 0.000000 14 H 2.386667 1.073361 1.818906 0.000000 15 C 4.724254 4.513723 4.224215 5.575037 0.000000 16 H 5.632132 5.116703 4.621219 6.173543 1.076561 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.628120 -0.470758 -0.095905 2 1 0 2.226007 -1.450469 -0.263092 3 1 0 3.697705 -0.407935 -0.030954 4 6 0 0.362106 0.679675 -0.049216 5 1 0 0.082797 1.045438 -1.033351 6 1 0 0.022531 1.412123 0.673989 7 6 0 -0.366287 -0.658432 0.199193 8 1 0 -0.184340 -0.965544 1.225288 9 1 0 0.056127 -1.421372 -0.443757 10 6 0 -1.863736 -0.611558 -0.044718 11 1 0 -2.310683 -1.568558 -0.252112 12 6 0 -2.635170 0.455812 -0.040276 13 1 0 -2.262368 1.443990 0.145520 14 1 0 -3.688831 0.379881 -0.230374 15 6 0 1.875598 0.602412 0.031624 16 1 0 2.357267 1.549539 0.204626 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3782917 1.6508104 1.4766906 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 216.5435778150 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) = -231.687008410 A.U. after 12 cycles Convg = 0.5418D-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 0.000463227 0.001183143 0.000249096 2 1 0.000100003 -0.000056656 -0.000143611 3 1 -0.000058252 -0.000234280 0.000098116 4 6 0.001771405 -0.001308584 -0.002502520 5 1 -0.000752171 0.000542408 0.001226077 6 1 0.000392817 0.000074503 0.000705883 7 6 -0.001525243 0.000892857 0.002625358 8 1 0.000181418 -0.000838809 -0.001830437 9 1 0.000634605 -0.000113770 0.000187017 10 6 -0.000589645 -0.002086171 0.000423365 11 1 0.000507204 0.001658150 -0.000674633 12 6 -0.000598149 -0.000481115 -0.000527442 13 1 -0.000480662 0.000114838 0.000144391 14 1 0.000136496 0.000356467 -0.000127302 15 6 0.000045653 0.001237138 -0.000268064 16 1 -0.000228706 -0.000940118 0.000414707 ------------------------------------------------------------------- Cartesian Forces: Max 0.002625358 RMS 0.000944436 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001661433 RMS 0.000595821 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 Trust test= 1.28D+00 RLast= 3.23D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00264 0.00605 0.00649 0.01714 0.01765 Eigenvalues --- 0.03193 0.03198 0.03199 0.03221 0.03860 Eigenvalues --- 0.03931 0.05333 0.05430 0.09427 0.09651 Eigenvalues --- 0.13022 0.13077 0.15947 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16201 0.21933 0.22005 Eigenvalues --- 0.22067 0.25261 0.28109 0.31466 0.33916 Eigenvalues --- 0.35169 0.35421 0.35536 0.36081 0.36355 Eigenvalues --- 0.36357 0.36656 0.36802 0.36806 0.37508 Eigenvalues --- 0.62908 0.630161000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.14921255D-03. Quartic linear search produced a step of -0.08740. Iteration 1 RMS(Cart)= 0.09036541 RMS(Int)= 0.00232599 Iteration 2 RMS(Cart)= 0.00451805 RMS(Int)= 0.00003581 Iteration 3 RMS(Cart)= 0.00000784 RMS(Int)= 0.00003543 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003543 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02605 0.00018 -0.00037 0.00124 0.00088 2.02692 R2 2.02842 0.00003 -0.00005 0.00025 0.00020 2.02863 R3 2.48860 -0.00062 0.00026 -0.00161 -0.00136 2.48724 R4 2.05305 0.00028 -0.00015 0.00112 0.00098 2.05402 R5 2.04825 0.00045 -0.00038 0.00243 0.00205 2.05030 R6 2.91704 -0.00145 0.00158 -0.01132 -0.00974 2.90730 R7 2.86788 -0.00052 0.00146 -0.00482 -0.00336 2.86452 R8 2.05302 0.00035 -0.00015 0.00182 0.00167 2.05470 R9 2.04745 -0.00008 -0.00047 0.00078 0.00031 2.04776 R10 2.86843 -0.00123 0.00120 -0.00593 -0.00473 2.86370 R11 2.03409 0.00016 -0.00004 0.00042 0.00038 2.03447 R12 2.48871 -0.00071 0.00021 -0.00156 -0.00135 2.48736 R13 2.02650 0.00046 -0.00027 0.00163 0.00136 2.02787 R14 2.02836 0.00006 -0.00004 0.00028 0.00023 2.02859 R15 2.03441 0.00011 -0.00006 0.00036 0.00031 2.03471 A1 2.02266 -0.00002 -0.00042 0.00055 0.00013 2.02279 A2 2.14772 0.00005 0.00070 0.00005 0.00075 2.14847 A3 2.11279 -0.00003 -0.00028 -0.00059 -0.00087 2.11192 A4 1.87168 -0.00063 -0.00075 -0.00725 -0.00799 1.86368 A5 1.89263 0.00070 -0.00063 0.00993 0.00933 1.90196 A6 1.89841 0.00018 0.00045 0.00205 0.00251 1.90092 A7 1.90771 0.00027 -0.00098 0.00313 0.00213 1.90984 A8 1.88736 -0.00015 -0.00199 -0.00175 -0.00376 1.88360 A9 2.00191 -0.00039 0.00360 -0.00639 -0.00279 1.99912 A10 1.89443 0.00075 -0.00058 0.00629 0.00572 1.90015 A11 1.90810 0.00089 -0.00051 0.00932 0.00879 1.91689 A12 1.99641 -0.00109 0.00295 -0.00806 -0.00510 1.99131 A13 1.87143 -0.00070 -0.00054 -0.00653 -0.00709 1.86433 A14 1.90256 0.00008 0.00033 -0.00415 -0.00380 1.89876 A15 1.88705 0.00007 -0.00188 0.00300 0.00113 1.88818 A16 1.99669 0.00089 0.00006 0.00185 0.00175 1.99844 A17 2.21724 -0.00166 0.00124 -0.00714 -0.00606 2.21118 A18 2.06917 0.00078 -0.00131 0.00566 0.00419 2.07337 A19 2.14574 -0.00031 0.00046 -0.00136 -0.00091 2.14483 A20 2.11423 0.00013 -0.00016 0.00009 -0.00007 2.11416 A21 2.02320 0.00017 -0.00030 0.00130 0.00099 2.02419 A22 2.22208 -0.00047 0.00176 -0.00366 -0.00190 2.22017 A23 2.06785 0.00017 -0.00163 0.00389 0.00226 2.07011 A24 1.99322 0.00030 -0.00015 -0.00026 -0.00040 1.99281 D1 -0.01800 -0.00009 -0.00037 -0.00337 -0.00374 -0.02174 D2 3.13424 0.00007 0.00087 0.00034 0.00121 3.13545 D3 3.12958 -0.00030 -0.00104 -0.00693 -0.00797 3.12161 D4 -0.00136 -0.00014 0.00020 -0.00323 -0.00302 -0.00438 D5 -3.02395 -0.00016 -0.00832 -0.09084 -0.09915 -3.12310 D6 1.22322 -0.00024 -0.00708 -0.09171 -0.09879 1.12442 D7 -0.89542 -0.00024 -0.00628 -0.09700 -0.10328 -0.99871 D8 -0.98885 -0.00038 -0.01007 -0.09223 -0.10229 -1.09114 D9 -3.02487 -0.00046 -0.00883 -0.09309 -0.10193 -3.12680 D10 1.13967 -0.00046 -0.00803 -0.09838 -0.10642 1.03325 D11 1.13370 -0.00065 -0.01094 -0.09658 -0.10751 1.02619 D12 -0.90232 -0.00072 -0.00970 -0.09745 -0.10716 -1.00948 D13 -3.02096 -0.00072 -0.00890 -0.10274 -0.11164 -3.13261 D14 -1.75575 -0.00102 0.00049 -0.08595 -0.08545 -1.84120 D15 1.37558 -0.00118 -0.00072 -0.08950 -0.09020 1.28538 D16 2.50026 -0.00028 0.00220 -0.07752 -0.07532 2.42494 D17 -0.65160 -0.00044 0.00099 -0.08107 -0.08007 -0.73167 D18 0.36664 -0.00025 0.00258 -0.07593 -0.07338 0.29327 D19 -2.78522 -0.00041 0.00137 -0.07947 -0.07812 -2.86334 D20 2.74503 0.00105 -0.00017 0.10137 0.10119 2.84622 D21 -0.38307 0.00027 -0.00324 0.06903 0.06581 -0.31726 D22 -1.41409 0.00133 0.00142 0.10089 0.10228 -1.31181 D23 1.74099 0.00056 -0.00166 0.06855 0.06690 1.80789 D24 0.61484 0.00059 -0.00006 0.09256 0.09248 0.70732 D25 -2.51326 -0.00019 -0.00314 0.06023 0.05710 -2.45616 D26 -0.00042 0.00043 0.00116 0.02063 0.02181 0.02139 D27 3.13638 0.00075 0.00219 0.02545 0.02767 -3.11913 D28 -3.12803 -0.00038 -0.00202 -0.01287 -0.01491 3.14025 D29 0.00877 -0.00006 -0.00098 -0.00804 -0.00904 -0.00027 Item Value Threshold Converged? Maximum Force 0.001661 0.000450 NO RMS Force 0.000596 0.000300 NO Maximum Displacement 0.289104 0.001800 NO RMS Displacement 0.090188 0.001200 NO Predicted change in Energy=-7.065839D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.263286 -0.760952 -1.333316 2 1 0 -1.532195 -1.079093 -2.050789 3 1 0 -3.284024 -0.777068 -1.665344 4 6 0 -0.570441 -0.313441 0.504351 5 1 0 -0.467492 -1.134318 1.209335 6 1 0 -0.499020 0.603969 1.079176 7 6 0 0.586987 -0.374783 -0.507334 8 1 0 0.492949 0.457886 -1.200181 9 1 0 0.513419 -1.281915 -1.095507 10 6 0 1.963756 -0.331084 0.124365 11 1 0 2.761744 -0.655822 -0.521252 12 6 0 2.258426 0.076928 1.340599 13 1 0 1.515982 0.415317 2.037604 14 1 0 3.272899 0.089023 1.691409 15 6 0 -1.952445 -0.368845 -0.115947 16 1 0 -2.744769 -0.058680 0.543869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072602 0.000000 3 H 1.073503 1.818981 0.000000 4 C 2.538309 2.835478 3.505148 0.000000 5 H 3.135180 3.430022 4.040329 1.086941 0.000000 6 H 3.285691 3.700923 4.146794 1.084973 1.743439 7 C 2.992562 2.714634 4.060486 1.538476 2.153084 8 H 3.016641 2.680867 4.000877 2.152016 3.043572 9 H 2.835144 2.266767 3.873003 2.161537 2.509237 10 C 4.491937 4.184792 5.562477 2.562587 2.780884 11 H 5.091308 4.577832 6.154263 3.503219 3.694842 12 C 5.319562 5.216005 6.362684 2.975598 2.985796 13 H 5.198997 5.314094 6.178483 2.689816 2.649824 14 H 6.365592 6.201408 7.416950 4.042567 3.964781 15 C 1.316191 2.103491 2.083358 1.515841 2.132464 16 H 2.061270 3.040366 2.384847 2.189558 2.604963 6 7 8 9 10 6 H 0.000000 7 C 2.157401 0.000000 8 H 2.490143 1.087299 0.000000 9 H 3.051367 1.083628 1.743067 0.000000 10 C 2.802009 1.515403 2.130768 2.120294 0.000000 11 H 3.844609 2.192885 2.617006 2.403482 1.076597 12 C 2.819507 2.532313 3.117307 3.290307 1.316256 13 H 2.239286 2.822055 3.395830 3.701636 2.101927 14 H 3.855823 3.501958 4.028086 4.154649 2.084700 15 C 2.118285 2.569422 2.799821 2.806015 3.923749 16 H 2.401884 3.507926 3.713673 3.847030 4.735018 11 12 13 14 15 11 H 0.000000 12 C 2.063187 0.000000 13 H 3.040888 1.073101 0.000000 14 H 2.389967 1.073485 1.820186 0.000000 15 C 4.740274 4.477909 4.157243 5.548008 0.000000 16 H 5.640278 5.068049 4.539814 6.127886 1.076725 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.623351 0.462230 -0.020965 2 1 0 -2.231782 1.453043 -0.145219 3 1 0 -3.690911 0.387116 0.063188 4 6 0 -0.352780 -0.669915 -0.096878 5 1 0 -0.096924 -1.064859 -1.076673 6 1 0 0.015855 -1.382067 0.633953 7 6 0 0.358844 0.679831 0.099807 8 1 0 0.116832 1.064314 1.087644 9 1 0 -0.015388 1.400668 -0.617545 10 6 0 1.866079 0.610882 -0.041383 11 1 0 2.344479 1.563539 -0.191841 12 6 0 2.613604 -0.470446 0.025455 13 1 0 2.206445 -1.452009 0.174794 14 1 0 3.681541 -0.413516 -0.067495 15 6 0 -1.862119 -0.610281 0.030058 16 1 0 -2.331817 -1.570043 0.162631 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3961643 1.6684170 1.4856955 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.0266453213 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) = -231.687859503 A.U. after 12 cycles Convg = 0.5170D-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 -0.000081187 0.000620795 -0.000676232 2 1 0.000135228 -0.000040992 0.000217558 3 1 0.000061400 0.000170787 -0.000189064 4 6 -0.000534375 0.000536278 -0.002150800 5 1 -0.000390090 0.000244251 0.000332844 6 1 0.000295197 0.000094839 -0.000400876 7 6 0.000046848 0.000584760 0.001822534 8 1 0.000197741 -0.000558580 -0.000539060 9 1 -0.000637545 -0.000998609 0.000312348 10 6 0.000265108 0.000865204 -0.000900305 11 1 0.000147210 0.000592635 -0.000083844 12 6 0.000353697 -0.000486723 0.000815091 13 1 0.000558248 -0.000274354 -0.000158862 14 1 -0.000075293 -0.000128889 0.000133568 15 6 -0.000109627 -0.000337131 0.001262115 16 1 -0.000232558 -0.000884273 0.000202983 ------------------------------------------------------------------- Cartesian Forces: Max 0.002150800 RMS 0.000623436 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002628308 RMS 0.000573959 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 Trust test= 1.20D+00 RLast= 4.25D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00175 0.00339 0.00649 0.01718 0.01898 Eigenvalues --- 0.03197 0.03198 0.03213 0.03274 0.03905 Eigenvalues --- 0.04022 0.05326 0.05398 0.09488 0.09668 Eigenvalues --- 0.13026 0.13073 0.15998 0.15999 0.16000 Eigenvalues --- 0.16009 0.16063 0.16239 0.21978 0.22011 Eigenvalues --- 0.23376 0.25265 0.29271 0.31744 0.34995 Eigenvalues --- 0.35235 0.35382 0.35550 0.36263 0.36356 Eigenvalues --- 0.36360 0.36707 0.36803 0.36806 0.41668 Eigenvalues --- 0.62919 0.639751000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.08681496D-03. Quartic linear search produced a step of 0.53990. Iteration 1 RMS(Cart)= 0.10443731 RMS(Int)= 0.00480472 Iteration 2 RMS(Cart)= 0.00755700 RMS(Int)= 0.00003041 Iteration 3 RMS(Cart)= 0.00002936 RMS(Int)= 0.00002663 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002663 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02692 -0.00004 0.00047 0.00093 0.00141 2.02833 R2 2.02863 0.00000 0.00011 0.00032 0.00043 2.02906 R3 2.48724 0.00035 -0.00073 -0.00080 -0.00153 2.48571 R4 2.05402 -0.00001 0.00053 0.00106 0.00159 2.05561 R5 2.05030 -0.00011 0.00111 0.00244 0.00355 2.05385 R6 2.90730 -0.00026 -0.00526 -0.01680 -0.02206 2.88524 R7 2.86452 -0.00011 -0.00181 -0.00516 -0.00698 2.85755 R8 2.05470 -0.00010 0.00090 0.00223 0.00314 2.05783 R9 2.04776 0.00071 0.00017 0.00367 0.00384 2.05159 R10 2.86370 0.00107 -0.00256 0.00023 -0.00232 2.86138 R11 2.03447 -0.00002 0.00021 0.00014 0.00035 2.03482 R12 2.48736 0.00064 -0.00073 0.00008 -0.00065 2.48671 R13 2.02787 -0.00058 0.00074 -0.00108 -0.00035 2.02752 R14 2.02859 -0.00003 0.00013 0.00020 0.00032 2.02891 R15 2.03471 0.00004 0.00017 0.00044 0.00060 2.03532 A1 2.02279 0.00007 0.00007 0.00110 0.00117 2.02396 A2 2.14847 -0.00041 0.00041 -0.00242 -0.00202 2.14645 A3 2.11192 0.00033 -0.00047 0.00132 0.00084 2.11277 A4 1.86368 0.00005 -0.00431 -0.00273 -0.00710 1.85659 A5 1.90196 -0.00005 0.00504 0.00502 0.01004 1.91200 A6 1.90092 -0.00033 0.00136 -0.00868 -0.00731 1.89361 A7 1.90984 -0.00013 0.00115 0.00692 0.00805 1.91789 A8 1.88360 -0.00001 -0.00203 0.00201 -0.00002 1.88358 A9 1.99912 0.00045 -0.00151 -0.00271 -0.00420 1.99492 A10 1.90015 -0.00052 0.00309 0.00390 0.00701 1.90715 A11 1.91689 -0.00121 0.00475 -0.00330 0.00142 1.91832 A12 1.99131 0.00263 -0.00276 0.01293 0.01015 2.00146 A13 1.86433 0.00035 -0.00383 -0.00600 -0.00986 1.85447 A14 1.89876 -0.00079 -0.00205 -0.00887 -0.01096 1.88781 A15 1.88818 -0.00058 0.00061 0.00003 0.00059 1.88877 A16 1.99844 -0.00062 0.00094 -0.00573 -0.00489 1.99355 A17 2.21118 0.00152 -0.00327 0.00759 0.00421 2.21540 A18 2.07337 -0.00090 0.00226 -0.00159 0.00057 2.07394 A19 2.14483 0.00027 -0.00049 0.00304 0.00253 2.14737 A20 2.11416 -0.00004 -0.00004 -0.00169 -0.00175 2.11241 A21 2.02419 -0.00023 0.00053 -0.00134 -0.00082 2.02338 A22 2.22017 -0.00076 -0.00103 -0.00551 -0.00654 2.21363 A23 2.07011 0.00022 0.00122 0.00506 0.00627 2.07637 A24 1.99281 0.00054 -0.00022 0.00058 0.00035 1.99317 D1 -0.02174 0.00013 -0.00202 0.00720 0.00519 -0.01656 D2 3.13545 0.00003 0.00065 -0.00415 -0.00350 3.13195 D3 3.12161 0.00025 -0.00431 0.01255 0.00826 3.12986 D4 -0.00438 0.00015 -0.00163 0.00120 -0.00044 -0.00482 D5 -3.12310 -0.00036 -0.05353 0.01393 -0.03963 3.12046 D6 1.12442 0.00019 -0.05334 0.02076 -0.03259 1.09183 D7 -0.99871 0.00001 -0.05576 0.01415 -0.04163 -1.04033 D8 -1.09114 -0.00041 -0.05523 0.01737 -0.03785 -1.12899 D9 -3.12680 0.00015 -0.05503 0.02420 -0.03081 3.12557 D10 1.03325 -0.00004 -0.05746 0.01758 -0.03985 0.99340 D11 1.02619 -0.00021 -0.05805 0.02329 -0.03477 0.99142 D12 -1.00948 0.00035 -0.05785 0.03012 -0.02772 -1.03720 D13 -3.13261 0.00017 -0.06028 0.02351 -0.03676 3.11382 D14 -1.84120 -0.00064 -0.04614 -0.15393 -0.20006 -2.04126 D15 1.28538 -0.00055 -0.04870 -0.14297 -0.19168 1.09370 D16 2.42494 -0.00052 -0.04067 -0.14726 -0.18793 2.23701 D17 -0.73167 -0.00043 -0.04323 -0.13630 -0.17954 -0.91121 D18 0.29327 -0.00064 -0.03962 -0.15584 -0.19545 0.09782 D19 -2.86334 -0.00055 -0.04218 -0.14488 -0.18707 -3.05041 D20 2.84622 0.00019 0.05463 0.13895 0.19360 3.03983 D21 -0.31726 0.00042 0.03553 0.15324 0.18880 -0.12846 D22 -1.31181 0.00072 0.05522 0.14620 0.20137 -1.11043 D23 1.80789 0.00095 0.03612 0.16048 0.19657 2.00447 D24 0.70732 0.00040 0.04993 0.13445 0.18438 0.89170 D25 -2.45616 0.00063 0.03083 0.14873 0.17958 -2.27658 D26 0.02139 0.00000 0.01177 0.00272 0.01450 0.03589 D27 -3.11913 -0.00027 0.01494 -0.01026 0.00469 -3.11444 D28 3.14025 0.00024 -0.00805 0.01751 0.00945 -3.13349 D29 -0.00027 -0.00003 -0.00488 0.00453 -0.00036 -0.00063 Item Value Threshold Converged? Maximum Force 0.002628 0.000450 NO RMS Force 0.000574 0.000300 NO Maximum Displacement 0.335650 0.001800 NO RMS Displacement 0.104317 0.001200 NO Predicted change in Energy=-9.055018D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.238995 -0.695985 -1.349262 2 1 0 -1.488648 -0.901474 -2.088739 3 1 0 -3.257415 -0.751675 -1.684845 4 6 0 -0.572589 -0.286247 0.509977 5 1 0 -0.485858 -1.039411 1.290034 6 1 0 -0.497011 0.678142 1.005444 7 6 0 0.572264 -0.449088 -0.486979 8 1 0 0.468989 0.293000 -1.277213 9 1 0 0.506426 -1.418938 -0.970413 10 6 0 1.956224 -0.311558 0.111740 11 1 0 2.757800 -0.524932 -0.574849 12 6 0 2.253613 0.058705 1.338969 13 1 0 1.509604 0.280458 2.079527 14 1 0 3.274865 0.148267 1.657962 15 6 0 -1.951028 -0.387459 -0.103422 16 1 0 -2.755752 -0.184681 0.583108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073346 0.000000 3 H 1.073730 1.820468 0.000000 4 C 2.530131 2.823294 3.498879 0.000000 5 H 3.187054 3.527141 4.076055 1.087781 0.000000 6 H 3.235332 3.612824 4.111187 1.086852 1.741007 7 C 2.950876 2.649084 4.024038 1.526803 2.150786 8 H 2.883827 2.432630 3.891477 2.148130 3.045950 9 H 2.864179 2.344939 3.888720 2.153791 2.497657 10 C 4.458943 4.130043 5.532039 2.560104 2.807474 11 H 5.059341 4.523933 6.120973 3.510743 3.776744 12 C 5.289581 5.164847 6.338107 2.965407 2.951771 13 H 5.173203 5.268863 6.161190 2.668365 2.519369 14 H 6.337098 6.150674 7.392898 4.038512 3.960933 15 C 1.315382 2.102258 2.083314 1.512149 2.124497 16 H 2.064588 3.042714 2.390975 2.186747 2.526406 6 7 8 9 10 6 H 0.000000 7 C 2.154373 0.000000 8 H 2.508389 1.088959 0.000000 9 H 3.051006 1.085657 1.739615 0.000000 10 C 2.792235 1.514175 2.122864 2.121147 0.000000 11 H 3.812940 2.188616 2.530016 2.454467 1.076781 12 C 2.839168 2.533550 3.175561 3.251052 1.315912 13 H 2.310478 2.828037 3.514362 3.632691 2.102888 14 H 3.864402 3.501665 4.063144 4.126590 2.083520 15 C 2.116425 2.553021 2.774400 2.802624 3.913908 16 H 2.454535 3.505808 3.753389 3.818196 4.737194 11 12 13 14 15 11 H 0.000000 12 C 2.063380 0.000000 13 H 3.041769 1.072916 0.000000 14 H 2.388723 1.073655 1.819709 0.000000 15 C 4.734365 4.467501 4.145763 5.540708 0.000000 16 H 5.644103 5.071913 4.544104 6.134698 1.077044 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.599263 -0.473070 -0.017733 2 1 0 -2.184621 -1.462637 0.012279 3 1 0 -3.670536 -0.413310 -0.058947 4 6 0 -0.349820 0.682673 0.058614 5 1 0 -0.069359 1.188877 0.979682 6 1 0 -0.006019 1.315238 -0.755578 7 6 0 0.344664 -0.675314 -0.009892 8 1 0 0.044093 -1.187061 -0.922911 9 1 0 0.013625 -1.301806 0.812648 10 6 0 1.857287 -0.614007 0.020747 11 1 0 2.337488 -1.576423 0.071937 12 6 0 2.606167 0.466512 -0.036536 13 1 0 2.199452 1.458312 -0.081977 14 1 0 3.677638 0.398206 -0.032167 15 6 0 -1.858821 0.614095 -0.010742 16 1 0 -2.343046 1.575277 -0.051711 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3604160 1.6877551 1.4969060 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.5812360861 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) = -231.688756909 A.U. after 12 cycles Convg = 0.7295D-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 -0.001213607 0.000236411 -0.001937726 2 1 -0.000637926 -0.000276819 0.000612001 3 1 0.000249996 0.000211415 -0.000204232 4 6 -0.003405588 0.000796747 0.002345185 5 1 0.000222388 0.000056255 -0.000508025 6 1 0.000874998 0.000019245 -0.001014865 7 6 0.004603789 0.000606415 -0.002439976 8 1 0.000180959 -0.000450685 0.001062703 9 1 -0.000801333 -0.000818303 0.000883260 10 6 -0.000164542 0.001639742 -0.001235729 11 1 0.000037842 0.000219685 0.000061975 12 6 0.000876943 -0.001155978 0.001358445 13 1 0.000214493 0.000457359 -0.000512001 14 1 -0.000165524 -0.000336146 0.000236514 15 6 -0.000758507 -0.000518151 0.001609457 16 1 -0.000114383 -0.000687192 -0.000316985 ------------------------------------------------------------------- Cartesian Forces: Max 0.004603789 RMS 0.001208338 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003950768 RMS 0.000938062 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 Trust test= 9.91D-01 RLast= 6.70D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00173 0.00345 0.00652 0.01724 0.01917 Eigenvalues --- 0.03196 0.03199 0.03265 0.03287 0.03830 Eigenvalues --- 0.03998 0.05345 0.05366 0.09703 0.09755 Eigenvalues --- 0.13043 0.13113 0.15996 0.15999 0.16000 Eigenvalues --- 0.16006 0.16084 0.16239 0.21967 0.22247 Eigenvalues --- 0.23667 0.25950 0.29536 0.32295 0.34941 Eigenvalues --- 0.35222 0.35344 0.35610 0.36308 0.36359 Eigenvalues --- 0.36380 0.36772 0.36804 0.36815 0.42293 Eigenvalues --- 0.62977 0.641271000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.81257273D-04. Quartic linear search produced a step of 0.20977. Iteration 1 RMS(Cart)= 0.05051202 RMS(Int)= 0.00106530 Iteration 2 RMS(Cart)= 0.00172750 RMS(Int)= 0.00001643 Iteration 3 RMS(Cart)= 0.00000161 RMS(Int)= 0.00001642 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001642 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02833 -0.00081 0.00029 -0.00164 -0.00134 2.02699 R2 2.02906 -0.00018 0.00009 -0.00038 -0.00029 2.02877 R3 2.48571 0.00176 -0.00032 0.00208 0.00176 2.48747 R4 2.05561 -0.00039 0.00033 -0.00059 -0.00026 2.05535 R5 2.05385 -0.00038 0.00074 0.00054 0.00128 2.05513 R6 2.88524 0.00395 -0.00463 0.00856 0.00393 2.88917 R7 2.85755 0.00242 -0.00146 0.00533 0.00387 2.86142 R8 2.05783 -0.00110 0.00066 -0.00222 -0.00156 2.05627 R9 2.05159 0.00039 0.00080 0.00167 0.00247 2.05406 R10 2.86138 0.00077 -0.00049 -0.00159 -0.00207 2.85930 R11 2.03482 -0.00005 0.00007 0.00002 0.00009 2.03491 R12 2.48671 0.00093 -0.00014 0.00056 0.00042 2.48714 R13 2.02752 -0.00041 -0.00007 -0.00002 -0.00009 2.02743 R14 2.02891 -0.00012 0.00007 -0.00016 -0.00009 2.02882 R15 2.03532 -0.00025 0.00013 -0.00061 -0.00048 2.03484 A1 2.02396 -0.00020 0.00024 -0.00102 -0.00078 2.02317 A2 2.14645 -0.00003 -0.00042 0.00034 -0.00009 2.14636 A3 2.11277 0.00024 0.00018 0.00071 0.00088 2.11365 A4 1.85659 0.00082 -0.00149 0.00062 -0.00089 1.85570 A5 1.91200 -0.00114 0.00211 -0.00379 -0.00169 1.91031 A6 1.89361 -0.00102 -0.00153 -0.00449 -0.00601 1.88759 A7 1.91789 -0.00172 0.00169 -0.00877 -0.00712 1.91077 A8 1.88358 -0.00029 0.00000 0.00444 0.00445 1.88803 A9 1.99492 0.00322 -0.00088 0.01143 0.01055 2.00547 A10 1.90715 -0.00048 0.00147 0.00191 0.00339 1.91054 A11 1.91832 -0.00126 0.00030 -0.00529 -0.00500 1.91332 A12 2.00146 0.00156 0.00213 -0.00109 0.00104 2.00250 A13 1.85447 0.00069 -0.00207 0.00517 0.00310 1.85757 A14 1.88781 -0.00039 -0.00230 -0.00209 -0.00440 1.88341 A15 1.88877 -0.00014 0.00012 0.00195 0.00206 1.89083 A16 1.99355 -0.00030 -0.00102 -0.00112 -0.00220 1.99135 A17 2.21540 0.00085 0.00088 0.00006 0.00088 2.21627 A18 2.07394 -0.00054 0.00012 0.00155 0.00161 2.07555 A19 2.14737 -0.00024 0.00053 -0.00238 -0.00185 2.14552 A20 2.11241 0.00030 -0.00037 0.00182 0.00145 2.11386 A21 2.02338 -0.00005 -0.00017 0.00061 0.00043 2.02381 A22 2.21363 0.00163 -0.00137 0.00724 0.00586 2.21949 A23 2.07637 -0.00124 0.00131 -0.00428 -0.00297 2.07341 A24 1.99317 -0.00039 0.00007 -0.00295 -0.00288 1.99029 D1 -0.01656 0.00039 0.00109 0.01257 0.01366 -0.00290 D2 3.13195 0.00034 -0.00074 0.01028 0.00954 3.14149 D3 3.12986 0.00025 0.00173 0.00632 0.00805 3.13791 D4 -0.00482 0.00020 -0.00009 0.00403 0.00394 -0.00088 D5 3.12046 0.00026 -0.00831 0.02819 0.01987 3.14032 D6 1.09183 0.00042 -0.00684 0.02387 0.01703 1.10886 D7 -1.04033 0.00046 -0.00873 0.02616 0.01742 -1.02291 D8 -1.12899 -0.00041 -0.00794 0.02168 0.01375 -1.11524 D9 3.12557 -0.00025 -0.00646 0.01736 0.01091 3.13648 D10 0.99340 -0.00021 -0.00836 0.01965 0.01131 1.00471 D11 0.99142 0.00018 -0.00729 0.02889 0.02158 1.01300 D12 -1.03720 0.00034 -0.00582 0.02456 0.01874 -1.01846 D13 3.11382 0.00038 -0.00771 0.02686 0.01914 3.13296 D14 -2.04126 -0.00011 -0.04197 -0.04508 -0.08705 -2.12831 D15 1.09370 -0.00007 -0.04021 -0.04289 -0.08310 1.01060 D16 2.23701 -0.00040 -0.03942 -0.04582 -0.08522 2.15179 D17 -0.91121 -0.00036 -0.03766 -0.04363 -0.08127 -0.99248 D18 0.09782 -0.00014 -0.04100 -0.04552 -0.08654 0.01128 D19 -3.05041 -0.00010 -0.03924 -0.04333 -0.08259 -3.13300 D20 3.03983 -0.00025 0.04061 0.04661 0.08723 3.12706 D21 -0.12846 0.00029 0.03960 0.06859 0.10819 -0.02027 D22 -1.11043 -0.00011 0.04224 0.04677 0.08901 -1.02142 D23 2.00447 0.00042 0.04123 0.06875 0.10997 2.11444 D24 0.89170 0.00042 0.03868 0.05275 0.09144 0.98314 D25 -2.27658 0.00095 0.03767 0.07473 0.11240 -2.16418 D26 0.03589 -0.00078 0.00304 -0.02690 -0.02387 0.01202 D27 -3.11444 -0.00062 0.00098 -0.01928 -0.01830 -3.13274 D28 -3.13349 -0.00022 0.00198 -0.00405 -0.00206 -3.13555 D29 -0.00063 -0.00006 -0.00008 0.00357 0.00351 0.00287 Item Value Threshold Converged? Maximum Force 0.003951 0.000450 NO RMS Force 0.000938 0.000300 NO Maximum Displacement 0.168080 0.001800 NO RMS Displacement 0.050623 0.001200 NO Predicted change in Energy=-2.714476D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.253185 -0.693329 -1.350428 2 1 0 -1.509996 -0.861958 -2.105267 3 1 0 -3.274499 -0.779381 -1.669924 4 6 0 -0.570263 -0.248271 0.494422 5 1 0 -0.476760 -0.956073 1.314936 6 1 0 -0.497419 0.742914 0.935972 7 6 0 0.581842 -0.454085 -0.489335 8 1 0 0.487790 0.253076 -1.310984 9 1 0 0.514268 -1.446179 -0.928283 10 6 0 1.962007 -0.291305 0.109040 11 1 0 2.765730 -0.452324 -0.589286 12 6 0 2.253445 0.022524 1.353543 13 1 0 1.504640 0.191514 2.103065 14 1 0 3.272474 0.121442 1.676693 15 6 0 -1.953457 -0.398717 -0.103012 16 1 0 -2.754129 -0.242726 0.599885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072635 0.000000 3 H 1.073576 1.819290 0.000000 4 C 2.536489 2.831623 3.504193 0.000000 5 H 3.213858 3.574104 4.094869 1.087644 0.000000 6 H 3.220735 3.584698 4.101250 1.087530 1.740861 7 C 2.972557 2.674581 4.046106 1.528883 2.151284 8 H 2.900031 2.421845 3.917860 2.151817 3.047598 9 H 2.898928 2.413348 3.917832 2.152969 2.500874 10 C 4.478784 4.157355 5.551930 2.561788 2.800658 11 H 5.082020 4.554979 6.144845 3.513532 3.793885 12 C 5.304113 5.187404 6.351581 2.963907 2.900545 13 H 5.179847 5.282792 6.165895 2.662023 2.421580 14 H 6.352969 6.175947 7.407712 4.037460 3.917737 15 C 1.316313 2.102444 2.084531 1.514196 2.121758 16 H 2.063421 3.041243 2.389731 2.186418 2.491300 6 7 8 9 10 6 H 0.000000 7 C 2.151537 0.000000 8 H 2.501877 1.088132 0.000000 9 H 3.048128 1.086964 1.742019 0.000000 10 C 2.793242 1.513078 2.118050 2.122668 0.000000 11 H 3.795148 2.186175 2.491476 2.484301 1.076828 12 C 2.874122 2.533301 3.204746 3.223128 1.316136 13 H 2.382098 2.826463 3.562795 3.584961 2.102007 14 H 3.891913 3.501773 4.086320 4.105002 2.084520 15 C 2.121994 2.565161 2.800663 2.804980 3.922673 16 H 2.485394 3.515647 3.795692 3.803421 4.741859 11 12 13 14 15 11 H 0.000000 12 C 2.064583 0.000000 13 H 3.041978 1.072870 0.000000 14 H 2.391790 1.073606 1.819873 0.000000 15 C 4.744477 4.471803 4.144103 5.545113 0.000000 16 H 5.650390 5.070913 4.537095 6.132869 1.076788 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.612516 0.468190 -0.007065 2 1 0 2.206153 1.460870 -0.005382 3 1 0 3.683890 0.399714 -0.013005 4 6 0 0.349247 -0.676816 0.011622 5 1 0 0.041280 -1.238060 0.890900 6 1 0 0.026662 -1.257005 -0.849797 7 6 0 -0.352356 0.681552 0.003114 8 1 0 -0.043412 1.243756 -0.875812 9 1 0 -0.035504 1.261512 0.866098 10 6 0 -1.863899 0.613414 0.004320 11 1 0 -2.347345 1.575583 0.012577 12 6 0 -2.607528 -0.472421 -0.009529 13 1 0 -2.194094 -1.462426 -0.012877 14 1 0 -3.679348 -0.410783 -0.015300 15 6 0 1.862050 -0.613220 -0.001416 16 1 0 2.341536 -1.577358 -0.003680 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3817473 1.6791149 1.4896529 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.3246367239 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) = -231.689027322 A.U. after 12 cycles Convg = 0.4688D-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 -0.000207257 -0.000072409 -0.000300148 2 1 0.000074340 0.000014108 0.000151298 3 1 0.000104113 0.000100088 -0.000008552 4 6 -0.002729276 0.000475092 0.002423790 5 1 0.000261538 -0.000060188 -0.000629970 6 1 0.000163773 -0.000208113 -0.000767463 7 6 0.002260850 0.000280227 -0.002875802 8 1 -0.000593327 -0.000340370 0.000660666 9 1 -0.000349216 -0.000060696 0.000579714 10 6 0.000184083 -0.000053875 -0.000126888 11 1 0.000129691 0.000243706 0.000218107 12 6 0.000608454 -0.000248805 0.000681661 13 1 0.000239515 0.000239271 -0.000296719 14 1 -0.000140582 -0.000163561 0.000072165 15 6 0.000090398 -0.000097205 0.000322895 16 1 -0.000097096 -0.000047269 -0.000104754 ------------------------------------------------------------------- Cartesian Forces: Max 0.002875802 RMS 0.000805759 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002476434 RMS 0.000445278 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 Trust test= 9.96D-01 RLast= 3.28D-01 DXMaxT set to 9.83D-01 Eigenvalues --- 0.00222 0.00344 0.00649 0.01727 0.01887 Eigenvalues --- 0.03122 0.03198 0.03210 0.03267 0.03806 Eigenvalues --- 0.03948 0.05335 0.05428 0.09240 0.09800 Eigenvalues --- 0.13072 0.13218 0.15951 0.16000 0.16001 Eigenvalues --- 0.16028 0.16098 0.16277 0.21949 0.22263 Eigenvalues --- 0.24732 0.25773 0.28018 0.33089 0.34777 Eigenvalues --- 0.35163 0.35332 0.35502 0.36070 0.36357 Eigenvalues --- 0.36367 0.36802 0.36803 0.36898 0.38134 Eigenvalues --- 0.63053 0.633881000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.43712525D-05. Quartic linear search produced a step of 0.16073. Iteration 1 RMS(Cart)= 0.01059436 RMS(Int)= 0.00004555 Iteration 2 RMS(Cart)= 0.00006242 RMS(Int)= 0.00000520 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000520 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02699 -0.00006 -0.00022 0.00010 -0.00012 2.02687 R2 2.02877 -0.00010 -0.00005 -0.00029 -0.00034 2.02842 R3 2.48747 0.00015 0.00028 0.00002 0.00030 2.48777 R4 2.05535 -0.00041 -0.00004 -0.00127 -0.00132 2.05403 R5 2.05513 -0.00049 0.00021 -0.00138 -0.00117 2.05396 R6 2.88917 0.00248 0.00063 0.00973 0.01036 2.89953 R7 2.86142 0.00002 0.00062 -0.00088 -0.00026 2.86116 R8 2.05627 -0.00067 -0.00025 -0.00208 -0.00233 2.05394 R9 2.05406 -0.00016 0.00040 -0.00045 -0.00006 2.05401 R10 2.85930 0.00115 -0.00033 0.00317 0.00284 2.86214 R11 2.03491 -0.00008 0.00001 -0.00023 -0.00021 2.03470 R12 2.48714 0.00055 0.00007 0.00076 0.00083 2.48797 R13 2.02743 -0.00034 -0.00001 -0.00073 -0.00074 2.02669 R14 2.02882 -0.00013 -0.00001 -0.00037 -0.00038 2.02844 R15 2.03484 0.00000 -0.00008 0.00002 -0.00005 2.03478 A1 2.02317 0.00009 -0.00013 0.00085 0.00072 2.02390 A2 2.14636 -0.00023 -0.00001 -0.00169 -0.00171 2.14466 A3 2.11365 0.00013 0.00014 0.00084 0.00098 2.11463 A4 1.85570 0.00034 -0.00014 0.00563 0.00548 1.86118 A5 1.91031 -0.00031 -0.00027 -0.00232 -0.00259 1.90772 A6 1.88759 0.00019 -0.00097 0.00278 0.00181 1.88940 A7 1.91077 -0.00028 -0.00114 -0.00300 -0.00415 1.90662 A8 1.88803 0.00014 0.00072 0.00132 0.00202 1.89005 A9 2.00547 -0.00004 0.00170 -0.00357 -0.00187 2.00360 A10 1.91054 -0.00072 0.00054 -0.00396 -0.00343 1.90711 A11 1.91332 -0.00063 -0.00080 -0.00643 -0.00724 1.90608 A12 2.00250 0.00087 0.00017 0.00166 0.00183 2.00433 A13 1.85757 0.00036 0.00050 0.00238 0.00286 1.86043 A14 1.88341 0.00029 -0.00071 0.00744 0.00674 1.89015 A15 1.89083 -0.00018 0.00033 -0.00078 -0.00045 1.89038 A16 1.99135 -0.00006 -0.00035 0.00059 0.00022 1.99157 A17 2.21627 0.00071 0.00014 0.00232 0.00245 2.21872 A18 2.07555 -0.00065 0.00026 -0.00290 -0.00265 2.07289 A19 2.14552 -0.00003 -0.00030 -0.00055 -0.00085 2.14467 A20 2.11386 0.00009 0.00023 0.00071 0.00094 2.11480 A21 2.02381 -0.00006 0.00007 -0.00016 -0.00009 2.02371 A22 2.21949 -0.00035 0.00094 -0.00262 -0.00168 2.21781 A23 2.07341 0.00002 -0.00048 0.00069 0.00021 2.07362 A24 1.99029 0.00033 -0.00046 0.00193 0.00147 1.99175 D1 -0.00290 0.00005 0.00220 0.00138 0.00358 0.00068 D2 3.14149 -0.00001 0.00153 -0.00147 0.00006 3.14155 D3 3.13791 0.00011 0.00129 0.00367 0.00496 -3.14031 D4 -0.00088 0.00006 0.00063 0.00081 0.00145 0.00056 D5 3.14032 -0.00025 0.00319 -0.00445 -0.00125 3.13907 D6 1.10886 0.00008 0.00274 -0.00138 0.00136 1.11022 D7 -1.02291 0.00019 0.00280 0.00340 0.00620 -1.01671 D8 -1.11524 -0.00018 0.00221 -0.00070 0.00152 -1.11372 D9 3.13648 0.00016 0.00175 0.00238 0.00413 3.14061 D10 1.00471 0.00026 0.00182 0.00716 0.00897 1.01369 D11 1.01300 -0.00024 0.00347 -0.00380 -0.00032 1.01268 D12 -1.01846 0.00009 0.00301 -0.00072 0.00229 -1.01617 D13 3.13296 0.00020 0.00308 0.00406 0.00713 3.14009 D14 -2.12831 0.00024 -0.01399 0.00450 -0.00949 -2.13780 D15 1.01060 0.00029 -0.01336 0.00724 -0.00611 1.00449 D16 2.15179 -0.00033 -0.01370 -0.00420 -0.01790 2.13390 D17 -0.99248 -0.00028 -0.01306 -0.00146 -0.01452 -1.00700 D18 0.01128 -0.00005 -0.01391 0.00116 -0.01276 -0.00148 D19 -3.13300 0.00001 -0.01327 0.00390 -0.00938 3.14081 D20 3.12706 -0.00007 0.01402 -0.00121 0.01281 3.13986 D21 -0.02027 0.00002 0.01739 0.00030 0.01769 -0.00258 D22 -1.02142 -0.00020 0.01431 0.00038 0.01469 -1.00673 D23 2.11444 -0.00010 0.01768 0.00189 0.01957 2.13401 D24 0.98314 0.00028 0.01470 0.00660 0.02130 1.00444 D25 -2.16418 0.00037 0.01807 0.00811 0.02618 -2.13801 D26 0.01202 -0.00030 -0.00384 -0.00934 -0.01317 -0.00115 D27 -3.13274 -0.00020 -0.00294 -0.00516 -0.00810 -3.14085 D28 -3.13555 -0.00021 -0.00033 -0.00775 -0.00808 3.13955 D29 0.00287 -0.00010 0.00056 -0.00358 -0.00301 -0.00014 Item Value Threshold Converged? Maximum Force 0.002476 0.000450 NO RMS Force 0.000445 0.000300 NO Maximum Displacement 0.028282 0.001800 NO RMS Displacement 0.010587 0.001200 NO Predicted change in Energy=-4.292362D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.251467 -0.695861 -1.351174 2 1 0 -1.503794 -0.857851 -2.102941 3 1 0 -3.270810 -0.786879 -1.674955 4 6 0 -0.575817 -0.239803 0.496185 5 1 0 -0.477625 -0.941107 1.320798 6 1 0 -0.504353 0.756479 0.924773 7 6 0 0.581162 -0.450465 -0.489359 8 1 0 0.481000 0.249323 -1.314957 9 1 0 0.509785 -1.447231 -0.916892 10 6 0 1.963395 -0.286684 0.107764 11 1 0 2.766231 -0.438663 -0.593428 12 6 0 2.259731 0.013244 1.355001 13 1 0 1.513321 0.180050 2.106837 14 1 0 3.279531 0.106659 1.676683 15 6 0 -1.957160 -0.401735 -0.102187 16 1 0 -2.760642 -0.252353 0.598893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072571 0.000000 3 H 1.073396 1.819493 0.000000 4 C 2.535454 2.828176 3.503731 0.000000 5 H 3.216535 3.575184 4.098805 1.086947 0.000000 6 H 3.215841 3.573793 4.098027 1.086910 1.743372 7 C 2.970981 2.667705 4.044317 1.534364 2.153700 8 H 2.891549 2.405444 3.908886 2.153216 3.046849 9 H 2.894420 2.410099 3.911984 2.152487 2.497678 10 C 4.478950 4.151488 5.552044 2.569176 2.803265 11 H 5.081104 4.548347 6.143030 3.520808 3.799909 12 C 5.308213 5.184621 6.356706 2.973538 2.899150 13 H 5.186394 5.282277 6.174529 2.671137 2.416343 14 H 6.356406 6.172199 7.412075 4.046890 3.916719 15 C 1.316471 2.101571 2.085093 1.514061 2.122459 16 H 2.063667 3.040757 2.390894 2.187274 2.491524 6 7 8 9 10 6 H 0.000000 7 C 2.152864 0.000000 8 H 2.498903 1.086898 0.000000 9 H 3.045743 1.086933 1.742866 0.000000 10 C 2.800978 1.514579 2.123426 2.123623 0.000000 11 H 3.798687 2.187578 2.493233 2.492667 1.076715 12 C 2.894418 2.536589 3.216876 3.218198 1.316576 13 H 2.408433 2.829611 3.574794 3.577439 2.101594 14 H 3.912214 3.504757 4.099029 4.100330 2.085291 15 C 2.122912 2.568142 2.799877 2.800469 3.927858 16 H 2.492946 3.520112 3.797728 3.797503 4.749622 11 12 13 14 15 11 H 0.000000 12 C 2.063284 0.000000 13 H 3.040398 1.072478 0.000000 14 H 2.390452 1.073405 1.819318 0.000000 15 C 4.749011 4.480823 4.154816 5.553898 0.000000 16 H 5.657090 5.083934 4.552759 6.146073 1.076759 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.611227 -0.471689 -0.002285 2 1 0 -2.198423 -1.461638 -0.003555 3 1 0 -3.682815 -0.409433 -0.004144 4 6 0 -0.353350 0.681784 0.001998 5 1 0 -0.038911 1.249077 0.874215 6 1 0 -0.036760 1.249441 -0.869156 7 6 0 0.352394 -0.680639 0.001575 8 1 0 0.035625 -1.248414 -0.869422 9 1 0 0.036211 -1.247471 0.873443 10 6 0 1.865479 -0.613384 0.000811 11 1 0 2.348491 -1.575679 0.002220 12 6 0 2.612677 0.470616 -0.002226 13 1 0 2.201545 1.461156 -0.005608 14 1 0 3.684182 0.406784 -0.003170 15 6 0 -1.865868 0.613450 0.000693 16 1 0 -2.349776 1.575345 0.001776 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3635603 1.6758271 1.4867655 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.1696968590 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) = -231.689069144 A.U. after 12 cycles Convg = 0.5101D-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 -0.000004916 0.000018468 -0.000049355 2 1 -0.000068084 0.000001973 0.000004499 3 1 -0.000004971 -0.000044561 0.000027274 4 6 -0.000099574 0.000149769 0.000451470 5 1 0.000149331 0.000036088 -0.000146149 6 1 -0.000049521 -0.000059730 -0.000073658 7 6 0.000245883 -0.000234706 -0.000272655 8 1 0.000029501 0.000064167 0.000179089 9 1 0.000113829 0.000049973 0.000124784 10 6 -0.000195402 0.000025222 -0.000004106 11 1 0.000033283 -0.000064533 -0.000023842 12 6 -0.000167205 0.000104416 -0.000131496 13 1 -0.000024928 -0.000084133 0.000068387 14 1 0.000006059 -0.000038812 -0.000050000 15 6 0.000075067 0.000086032 -0.000066265 16 1 -0.000038352 -0.000009634 -0.000037978 ------------------------------------------------------------------- Cartesian Forces: Max 0.000451470 RMS 0.000120627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000379634 RMS 0.000087659 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 7 Trust test= 9.74D-01 RLast= 6.33D-02 DXMaxT set to 9.83D-01 Eigenvalues --- 0.00224 0.00339 0.00646 0.01728 0.01858 Eigenvalues --- 0.03151 0.03209 0.03236 0.03311 0.03813 Eigenvalues --- 0.03972 0.05248 0.05479 0.08943 0.09834 Eigenvalues --- 0.13104 0.13276 0.15980 0.16000 0.16012 Eigenvalues --- 0.16095 0.16100 0.16253 0.21999 0.22248 Eigenvalues --- 0.24455 0.25730 0.27718 0.33803 0.35032 Eigenvalues --- 0.35122 0.35339 0.35458 0.36075 0.36365 Eigenvalues --- 0.36374 0.36800 0.36805 0.37011 0.38545 Eigenvalues --- 0.63192 0.634951000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.84775946D-06. Quartic linear search produced a step of -0.01555. Iteration 1 RMS(Cart)= 0.00410903 RMS(Int)= 0.00000441 Iteration 2 RMS(Cart)= 0.00000824 RMS(Int)= 0.00000031 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02687 -0.00005 0.00000 -0.00015 -0.00014 2.02672 R2 2.02842 0.00000 0.00001 -0.00002 -0.00001 2.02841 R3 2.48777 0.00004 0.00000 0.00007 0.00006 2.48783 R4 2.05403 -0.00012 0.00002 -0.00042 -0.00040 2.05363 R5 2.05396 -0.00009 0.00002 -0.00033 -0.00032 2.05365 R6 2.89953 0.00013 -0.00016 0.00107 0.00091 2.90043 R7 2.86116 0.00008 0.00000 0.00025 0.00025 2.86141 R8 2.05394 -0.00010 0.00004 -0.00040 -0.00036 2.05358 R9 2.05401 -0.00010 0.00000 -0.00034 -0.00034 2.05367 R10 2.86214 -0.00038 -0.00004 -0.00096 -0.00100 2.86114 R11 2.03470 0.00005 0.00000 0.00012 0.00013 2.03482 R12 2.48797 -0.00015 -0.00001 -0.00019 -0.00020 2.48776 R13 2.02669 0.00005 0.00001 0.00009 0.00010 2.02679 R14 2.02844 -0.00001 0.00001 -0.00006 -0.00005 2.02839 R15 2.03478 0.00000 0.00000 0.00001 0.00001 2.03479 A1 2.02390 -0.00002 -0.00001 -0.00008 -0.00009 2.02381 A2 2.14466 0.00007 0.00003 0.00037 0.00040 2.14505 A3 2.11463 -0.00005 -0.00002 -0.00029 -0.00031 2.11432 A4 1.86118 0.00004 -0.00009 0.00081 0.00072 1.86190 A5 1.90772 -0.00016 0.00004 -0.00153 -0.00149 1.90623 A6 1.88940 0.00010 -0.00003 0.00100 0.00098 1.89037 A7 1.90662 0.00003 0.00006 0.00000 0.00007 1.90668 A8 1.89005 -0.00005 -0.00003 -0.00019 -0.00022 1.88983 A9 2.00360 0.00003 0.00003 0.00000 0.00003 2.00363 A10 1.90711 -0.00001 0.00005 -0.00062 -0.00057 1.90654 A11 1.90608 0.00013 0.00011 0.00059 0.00070 1.90678 A12 2.00433 -0.00019 -0.00003 -0.00099 -0.00101 2.00331 A13 1.86043 0.00005 -0.00004 0.00172 0.00168 1.86211 A14 1.89015 0.00006 -0.00010 0.00018 0.00008 1.89022 A15 1.89038 -0.00003 0.00001 -0.00067 -0.00067 1.88971 A16 1.99157 0.00007 0.00000 0.00037 0.00037 1.99194 A17 2.21872 -0.00016 -0.00004 -0.00054 -0.00058 2.21814 A18 2.07289 0.00009 0.00004 0.00017 0.00021 2.07311 A19 2.14467 0.00006 0.00001 0.00033 0.00034 2.14501 A20 2.11480 -0.00009 -0.00001 -0.00049 -0.00050 2.11430 A21 2.02371 0.00003 0.00000 0.00016 0.00016 2.02388 A22 2.21781 0.00017 0.00003 0.00064 0.00067 2.21848 A23 2.07362 -0.00014 0.00000 -0.00074 -0.00074 2.07288 A24 1.99175 -0.00003 -0.00002 0.00010 0.00007 1.99183 D1 0.00068 -0.00001 -0.00006 -0.00065 -0.00071 -0.00002 D2 3.14155 0.00001 0.00000 0.00056 0.00056 -3.14107 D3 -3.14031 -0.00005 -0.00008 -0.00184 -0.00192 3.14096 D4 0.00056 -0.00003 -0.00002 -0.00063 -0.00065 -0.00009 D5 3.13907 0.00010 0.00002 0.00492 0.00494 -3.13918 D6 1.11022 -0.00004 -0.00002 0.00287 0.00285 1.11307 D7 -1.01671 0.00003 -0.00010 0.00399 0.00389 -1.01282 D8 -1.11372 0.00008 -0.00002 0.00502 0.00500 -1.10872 D9 3.14061 -0.00006 -0.00006 0.00298 0.00291 -3.13966 D10 1.01369 0.00001 -0.00014 0.00409 0.00395 1.01764 D11 1.01268 0.00006 0.00001 0.00477 0.00478 1.01746 D12 -1.01617 -0.00007 -0.00004 0.00273 0.00269 -1.01348 D13 3.14009 0.00000 -0.00011 0.00384 0.00373 -3.13936 D14 -2.13780 0.00008 0.00015 0.00140 0.00155 -2.13625 D15 1.00449 0.00005 0.00010 0.00023 0.00033 1.00482 D16 2.13390 0.00000 0.00028 0.00003 0.00031 2.13420 D17 -1.00700 -0.00002 0.00023 -0.00114 -0.00091 -1.00791 D18 -0.00148 -0.00003 0.00020 0.00017 0.00037 -0.00111 D19 3.14081 -0.00005 0.00015 -0.00099 -0.00085 3.13996 D20 3.13986 0.00003 -0.00020 0.00175 0.00155 3.14142 D21 -0.00258 0.00006 -0.00027 0.00323 0.00296 0.00038 D22 -1.00673 -0.00006 -0.00023 0.00040 0.00018 -1.00656 D23 2.13401 -0.00004 -0.00030 0.00189 0.00158 2.13559 D24 1.00444 0.00002 -0.00033 0.00217 0.00184 1.00628 D25 -2.13801 0.00004 -0.00041 0.00365 0.00324 -2.13476 D26 -0.00115 0.00007 0.00020 0.00121 0.00141 0.00026 D27 -3.14085 -0.00004 0.00013 -0.00171 -0.00158 3.14076 D28 3.13955 0.00010 0.00013 0.00275 0.00288 -3.14075 D29 -0.00014 -0.00001 0.00005 -0.00016 -0.00012 -0.00026 Item Value Threshold Converged? Maximum Force 0.000380 0.000450 YES RMS Force 0.000088 0.000300 YES Maximum Displacement 0.012931 0.001800 NO RMS Displacement 0.004110 0.001200 NO Predicted change in Energy=-1.935175D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.252184 -0.698617 -1.350094 2 1 0 -1.505634 -0.861493 -2.102677 3 1 0 -3.271899 -0.792955 -1.671720 4 6 0 -0.575016 -0.236027 0.495039 5 1 0 -0.474200 -0.935636 1.320494 6 1 0 -0.504611 0.761254 0.921050 7 6 0 0.582027 -0.447809 -0.490935 8 1 0 0.482852 0.253312 -1.315268 9 1 0 0.510584 -1.444371 -0.918480 10 6 0 1.963374 -0.285858 0.107391 11 1 0 2.767013 -0.436818 -0.593203 12 6 0 2.258105 0.010135 1.355835 13 1 0 1.510991 0.173207 2.107865 14 1 0 3.277659 0.101220 1.678870 15 6 0 -1.956640 -0.400879 -0.102221 16 1 0 -2.759931 -0.251543 0.599095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072495 0.000000 3 H 1.073389 1.819372 0.000000 4 C 2.536020 2.829380 3.504026 0.000000 5 H 3.217055 3.575955 4.098881 1.086734 0.000000 6 H 3.216105 3.574672 4.098281 1.086743 1.743535 7 C 2.972172 2.669677 4.045507 1.534844 2.152873 8 H 2.896170 2.411821 3.914063 2.153079 3.045782 9 H 2.894015 2.409814 3.911380 2.153290 2.498322 10 C 4.479460 4.153285 5.552520 2.568303 2.799214 11 H 5.082692 4.551305 6.144794 3.520476 3.796909 12 C 5.307267 5.185245 6.355469 2.971218 2.891577 13 H 5.184500 5.281978 6.172096 2.668352 2.406339 14 H 6.355590 6.173071 7.410986 4.044539 3.908957 15 C 1.316504 2.101760 2.084936 1.514193 2.123137 16 H 2.063255 3.040538 2.389946 2.187447 2.492583 6 7 8 9 10 6 H 0.000000 7 C 2.153210 0.000000 8 H 2.496839 1.086707 0.000000 9 H 3.046189 1.086753 1.743656 0.000000 10 C 2.801684 1.514049 2.122878 2.122537 0.000000 11 H 3.798929 2.187406 2.493001 2.492477 1.076781 12 C 2.895827 2.535647 3.216434 3.215886 1.316468 13 H 2.411841 2.828851 3.575098 3.574372 2.101734 14 H 3.913502 3.503701 4.098651 4.097777 2.084879 15 C 2.122740 2.568682 2.801886 2.800419 3.927299 16 H 2.493168 3.520706 3.799382 3.797649 4.748954 11 12 13 14 15 11 H 0.000000 12 C 2.063372 0.000000 13 H 3.040640 1.072530 0.000000 14 H 2.390097 1.073377 1.819432 0.000000 15 C 4.749237 4.478720 4.151929 5.551781 0.000000 16 H 5.657121 5.081517 4.549459 6.143521 1.076765 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.611729 0.471022 -0.001041 2 1 0 -2.200319 1.461470 -0.000364 3 1 0 -3.683229 0.407389 -0.002967 4 6 0 -0.352617 -0.681282 0.001609 5 1 0 -0.035236 -1.248695 -0.869197 6 1 0 -0.037895 -1.247239 0.874335 7 6 0 0.352961 0.681768 0.001136 8 1 0 0.037651 1.248456 0.873132 9 1 0 0.036801 1.248587 -0.870524 10 6 0 1.865466 0.613431 -0.000051 11 1 0 2.349563 1.575256 -0.000548 12 6 0 2.611182 -0.471463 -0.001093 13 1 0 2.199070 -1.461657 -0.001444 14 1 0 3.682710 -0.408498 -0.002653 15 6 0 -1.865288 -0.613416 -0.000267 16 1 0 -2.348966 -1.575432 -0.001522 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3610089 1.6763717 1.4871633 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.1840217694 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) = -231.689070375 A.U. after 13 cycles Convg = 0.2064D-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 0.000032595 -0.000030948 0.000029854 2 1 0.000011435 0.000013076 -0.000017734 3 1 -0.000013429 0.000027276 -0.000001944 4 6 -0.000007598 -0.000002436 -0.000023811 5 1 -0.000072937 -0.000009890 -0.000007545 6 1 0.000040339 0.000000857 0.000009333 7 6 -0.000035622 0.000004209 -0.000017319 8 1 0.000002515 -0.000004228 -0.000036070 9 1 -0.000045402 0.000013366 -0.000002531 10 6 -0.000021946 0.000007773 0.000009124 11 1 0.000005188 0.000025797 0.000003652 12 6 0.000012567 -0.000068092 0.000046688 13 1 0.000024912 0.000041270 -0.000012048 14 1 0.000018197 0.000032308 0.000002179 15 6 0.000057671 -0.000079024 0.000011488 16 1 -0.000008484 0.000028686 0.000006685 ------------------------------------------------------------------- Cartesian Forces: Max 0.000079024 RMS 0.000028951 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000087165 RMS 0.000030625 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 7 8 Trust test= 6.36D-01 RLast= 1.43D-02 DXMaxT set to 9.83D-01 Eigenvalues --- 0.00221 0.00379 0.00644 0.01762 0.01901 Eigenvalues --- 0.03174 0.03205 0.03243 0.03530 0.03840 Eigenvalues --- 0.03978 0.05079 0.05543 0.08826 0.09864 Eigenvalues --- 0.13106 0.14161 0.15855 0.15996 0.16020 Eigenvalues --- 0.16029 0.16099 0.16225 0.21918 0.22173 Eigenvalues --- 0.24336 0.26278 0.27653 0.34710 0.34774 Eigenvalues --- 0.35077 0.35339 0.35529 0.36075 0.36353 Eigenvalues --- 0.36384 0.36804 0.36819 0.37515 0.38471 Eigenvalues --- 0.63324 0.636001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.04026528D-07. Quartic linear search produced a step of -0.26676. Iteration 1 RMS(Cart)= 0.00185602 RMS(Int)= 0.00000089 Iteration 2 RMS(Cart)= 0.00000172 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02672 0.00002 0.00004 -0.00002 0.00002 2.02674 R2 2.02841 0.00001 0.00000 0.00002 0.00002 2.02843 R3 2.48783 -0.00002 -0.00002 0.00001 0.00000 2.48783 R4 2.05363 -0.00001 0.00011 -0.00013 -0.00002 2.05361 R5 2.05365 0.00001 0.00008 -0.00008 0.00000 2.05365 R6 2.90043 -0.00003 -0.00024 0.00014 -0.00010 2.90033 R7 2.86141 -0.00008 -0.00007 -0.00007 -0.00013 2.86128 R8 2.05358 0.00002 0.00010 -0.00005 0.00005 2.05363 R9 2.05367 -0.00001 0.00009 -0.00011 -0.00002 2.05365 R10 2.86114 0.00006 0.00027 -0.00019 0.00008 2.86122 R11 2.03482 0.00000 -0.00003 0.00004 0.00000 2.03482 R12 2.48776 0.00005 0.00005 -0.00001 0.00005 2.48781 R13 2.02679 -0.00002 -0.00003 -0.00001 -0.00004 2.02675 R14 2.02839 0.00002 0.00001 0.00003 0.00004 2.02843 R15 2.03479 0.00001 0.00000 0.00003 0.00003 2.03482 A1 2.02381 0.00000 0.00002 -0.00002 0.00000 2.02381 A2 2.14505 0.00001 -0.00011 0.00017 0.00006 2.14512 A3 2.11432 -0.00001 0.00008 -0.00015 -0.00006 2.11426 A4 1.86190 -0.00001 -0.00019 0.00026 0.00007 1.86196 A5 1.90623 0.00008 0.00040 -0.00012 0.00028 1.90651 A6 1.89037 -0.00003 -0.00026 -0.00004 -0.00030 1.89007 A7 1.90668 -0.00002 -0.00002 -0.00006 -0.00008 1.90661 A8 1.88983 0.00005 0.00006 0.00018 0.00024 1.89007 A9 2.00363 -0.00007 -0.00001 -0.00018 -0.00019 2.00344 A10 1.90654 0.00002 0.00015 -0.00011 0.00005 1.90659 A11 1.90678 -0.00005 -0.00019 -0.00001 -0.00020 1.90658 A12 2.00331 0.00002 0.00027 -0.00016 0.00011 2.00342 A13 1.86211 -0.00001 -0.00045 0.00036 -0.00009 1.86202 A14 1.89022 -0.00003 -0.00002 -0.00017 -0.00019 1.89003 A15 1.88971 0.00004 0.00018 0.00013 0.00031 1.89002 A16 1.99194 -0.00003 -0.00010 -0.00001 -0.00011 1.99183 A17 2.21814 0.00009 0.00016 0.00013 0.00029 2.21843 A18 2.07311 -0.00005 -0.00006 -0.00012 -0.00018 2.07293 A19 2.14501 0.00002 -0.00009 0.00022 0.00012 2.14514 A20 2.11430 -0.00001 0.00013 -0.00020 -0.00006 2.11423 A21 2.02388 -0.00001 -0.00004 -0.00002 -0.00006 2.02382 A22 2.21848 -0.00003 -0.00018 0.00015 -0.00003 2.21845 A23 2.07288 0.00002 0.00020 -0.00019 0.00001 2.07289 A24 1.99183 0.00001 -0.00002 0.00004 0.00002 1.99184 D1 -0.00002 0.00000 0.00019 -0.00005 0.00013 0.00011 D2 -3.14107 -0.00002 -0.00015 -0.00058 -0.00073 3.14138 D3 3.14096 0.00003 0.00051 0.00043 0.00094 -3.14128 D4 -0.00009 0.00001 0.00017 -0.00009 0.00008 -0.00001 D5 -3.13918 -0.00004 -0.00132 -0.00096 -0.00228 -3.14146 D6 1.11307 -0.00001 -0.00076 -0.00133 -0.00209 1.11098 D7 -1.01282 -0.00004 -0.00104 -0.00138 -0.00241 -1.01523 D8 -1.10872 -0.00001 -0.00133 -0.00075 -0.00209 -1.11081 D9 -3.13966 0.00001 -0.00078 -0.00112 -0.00190 -3.14156 D10 1.01764 -0.00002 -0.00105 -0.00117 -0.00222 1.01542 D11 1.01746 0.00000 -0.00127 -0.00069 -0.00196 1.01549 D12 -1.01348 0.00002 -0.00072 -0.00106 -0.00177 -1.01525 D13 -3.13936 -0.00001 -0.00100 -0.00110 -0.00210 -3.14147 D14 -2.13625 -0.00002 -0.00041 0.00059 0.00017 -2.13608 D15 1.00482 0.00000 -0.00009 0.00109 0.00100 1.00582 D16 2.13420 -0.00002 -0.00008 0.00021 0.00013 2.13433 D17 -1.00791 0.00000 0.00024 0.00071 0.00095 -1.00696 D18 -0.00111 0.00001 -0.00010 0.00027 0.00017 -0.00094 D19 3.13996 0.00003 0.00023 0.00078 0.00100 3.14096 D20 3.14142 -0.00001 -0.00041 -0.00010 -0.00052 3.14090 D21 0.00038 -0.00002 -0.00079 -0.00014 -0.00093 -0.00055 D22 -1.00656 0.00001 -0.00005 -0.00048 -0.00053 -1.00708 D23 2.13559 -0.00001 -0.00042 -0.00052 -0.00094 2.13465 D24 1.00628 0.00001 -0.00049 -0.00008 -0.00057 1.00571 D25 -2.13476 -0.00001 -0.00087 -0.00012 -0.00098 -2.13574 D26 0.00026 -0.00003 -0.00038 -0.00001 -0.00039 -0.00012 D27 3.14076 0.00004 0.00042 0.00034 0.00076 3.14152 D28 -3.14075 -0.00005 -0.00077 -0.00005 -0.00082 -3.14157 D29 -0.00026 0.00002 0.00003 0.00030 0.00033 0.00007 Item Value Threshold Converged? Maximum Force 0.000087 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.005677 0.001800 NO RMS Displacement 0.001856 0.001200 NO Predicted change in Energy=-2.906941D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.251946 -0.697467 -1.350523 2 1 0 -1.505264 -0.860239 -2.103014 3 1 0 -3.271654 -0.789951 -1.672754 4 6 0 -0.575201 -0.237819 0.495615 5 1 0 -0.475385 -0.938525 1.320246 6 1 0 -0.504067 0.758903 0.922813 7 6 0 0.581805 -0.449230 -0.490400 8 1 0 0.482137 0.251542 -1.315003 9 1 0 0.510630 -1.445943 -0.917613 10 6 0 1.963233 -0.286070 0.107524 11 1 0 2.766730 -0.437320 -0.593172 12 6 0 2.258431 0.011631 1.355477 13 1 0 1.511704 0.175865 2.107610 14 1 0 3.278132 0.104053 1.677742 15 6 0 -1.956665 -0.401146 -0.102253 16 1 0 -2.760132 -0.251161 0.598745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072507 0.000000 3 H 1.073401 1.819394 0.000000 4 C 2.535937 2.829363 3.503931 0.000000 5 H 3.216720 3.575680 4.098688 1.086724 0.000000 6 H 3.216232 3.574863 4.098226 1.086744 1.743571 7 C 2.971797 2.669328 4.045145 1.534791 2.153022 8 H 2.894320 2.409726 3.911986 2.153085 3.045923 9 H 2.894729 2.410820 3.912318 2.153092 2.497541 10 C 4.479160 4.152904 5.552235 2.568382 2.800580 11 H 5.082162 4.550650 6.144259 3.520477 3.797853 12 C 5.307425 5.185241 6.355671 2.971710 2.894442 13 H 5.185215 5.282515 6.172881 2.669239 2.410463 14 H 6.355674 6.172913 7.411124 4.045056 3.911990 15 C 1.316501 2.101802 2.084907 1.514122 2.122845 16 H 2.063271 3.040587 2.389907 2.187405 2.492610 6 7 8 9 10 6 H 0.000000 7 C 2.153108 0.000000 8 H 2.497565 1.086732 0.000000 9 H 3.046001 1.086745 1.743613 0.000000 10 C 2.800756 1.514092 2.122794 2.122796 0.000000 11 H 3.798325 2.187373 2.492978 2.492503 1.076782 12 C 2.894307 2.535889 3.216247 3.216562 1.316494 13 H 2.409774 2.829331 3.574915 3.575526 2.101811 14 H 3.912004 3.503875 4.098276 4.098466 2.084885 15 C 2.122856 2.568424 2.800807 2.800707 3.927193 16 H 2.493007 3.520513 3.798348 3.797990 4.748968 11 12 13 14 15 11 H 0.000000 12 C 2.063288 0.000000 13 H 3.040610 1.072511 0.000000 14 H 2.389910 1.073399 1.819399 0.000000 15 C 4.748976 4.479107 4.152833 5.552181 0.000000 16 H 5.656989 5.082095 4.550562 6.144188 1.076779 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.611570 0.471178 -0.000430 2 1 0 2.200032 1.461586 -0.001213 3 1 0 3.683091 0.407673 -0.000492 4 6 0 0.352740 -0.681497 0.000159 5 1 0 0.036704 -1.248254 0.871869 6 1 0 0.036913 -1.248177 -0.871702 7 6 0 -0.352774 0.681527 0.000229 8 1 0 -0.036892 1.248298 -0.871537 9 1 0 -0.036905 1.248203 0.872077 10 6 0 -1.865332 0.613394 0.000219 11 1 0 -2.349196 1.575338 0.000949 12 6 0 -2.611521 -0.471207 -0.000424 13 1 0 -2.199957 -1.461608 -0.001147 14 1 0 -3.683041 -0.407722 -0.000294 15 6 0 1.865329 -0.613395 0.000344 16 1 0 2.349182 -1.575340 0.000914 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3617410 1.6763174 1.4871321 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.1834011962 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) = -231.689070653 A.U. after 13 cycles Convg = 0.1425D-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 0.000008161 0.000011410 0.000008711 2 1 0.000003415 -0.000007479 -0.000002673 3 1 -0.000003160 -0.000007717 0.000003312 4 6 -0.000002361 -0.000013630 -0.000005862 5 1 -0.000002242 -0.000002453 0.000012879 6 1 -0.000004024 -0.000001938 0.000000829 7 6 -0.000003818 0.000003690 -0.000000543 8 1 -0.000001334 -0.000003389 -0.000013050 9 1 -0.000006903 0.000007177 -0.000005930 10 6 -0.000008990 -0.000013495 0.000008824 11 1 0.000004911 0.000006500 0.000000961 12 6 0.000002001 0.000005374 -0.000003898 13 1 -0.000000716 -0.000002807 0.000001471 14 1 0.000004200 0.000001505 0.000001729 15 6 0.000014715 0.000023634 -0.000010870 16 1 -0.000003856 -0.000006383 0.000004111 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023634 RMS 0.000007434 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000020062 RMS 0.000005836 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 7 8 9 Trust test= 9.59D-01 RLast= 7.06D-03 DXMaxT set to 9.83D-01 Eigenvalues --- 0.00224 0.00393 0.00644 0.01851 0.01881 Eigenvalues --- 0.03153 0.03211 0.03257 0.03754 0.03860 Eigenvalues --- 0.04016 0.05126 0.05515 0.08874 0.09837 Eigenvalues --- 0.13107 0.13943 0.15662 0.15994 0.16006 Eigenvalues --- 0.16033 0.16099 0.16242 0.21831 0.22047 Eigenvalues --- 0.24331 0.26231 0.27797 0.34057 0.34641 Eigenvalues --- 0.35167 0.35344 0.35477 0.36068 0.36326 Eigenvalues --- 0.36379 0.36787 0.36806 0.37198 0.38382 Eigenvalues --- 0.63260 0.635871000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.79867536D-08. Quartic linear search produced a step of -0.03778. Iteration 1 RMS(Cart)= 0.00029275 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02674 0.00001 0.00000 0.00001 0.00001 2.02676 R2 2.02843 0.00000 0.00000 0.00001 0.00001 2.02844 R3 2.48783 -0.00001 0.00000 -0.00001 -0.00001 2.48781 R4 2.05361 0.00001 0.00000 0.00003 0.00003 2.05364 R5 2.05365 0.00000 0.00000 -0.00001 -0.00001 2.05364 R6 2.90033 0.00000 0.00000 -0.00002 -0.00001 2.90032 R7 2.86128 -0.00002 0.00001 -0.00007 -0.00006 2.86121 R8 2.05363 0.00001 0.00000 0.00003 0.00002 2.05365 R9 2.05365 0.00000 0.00000 -0.00001 -0.00001 2.05364 R10 2.86122 0.00000 0.00000 0.00002 0.00002 2.86124 R11 2.03482 0.00000 0.00000 0.00001 0.00001 2.03483 R12 2.48781 0.00000 0.00000 0.00001 0.00001 2.48782 R13 2.02675 0.00000 0.00000 0.00000 0.00000 2.02675 R14 2.02843 0.00000 0.00000 0.00002 0.00002 2.02845 R15 2.03482 0.00000 0.00000 0.00001 0.00001 2.03483 A1 2.02381 0.00000 0.00000 0.00001 0.00000 2.02382 A2 2.14512 0.00000 0.00000 0.00002 0.00002 2.14514 A3 2.11426 0.00000 0.00000 -0.00003 -0.00003 2.11423 A4 1.86196 0.00000 0.00000 -0.00002 -0.00002 1.86194 A5 1.90651 0.00001 -0.00001 0.00012 0.00011 1.90662 A6 1.89007 0.00000 0.00001 0.00000 0.00001 1.89008 A7 1.90661 0.00001 0.00000 -0.00001 0.00000 1.90660 A8 1.89007 0.00000 -0.00001 -0.00001 -0.00002 1.89005 A9 2.00344 -0.00002 0.00001 -0.00008 -0.00007 2.00337 A10 1.90659 0.00001 0.00000 0.00004 0.00003 1.90662 A11 1.90658 0.00000 0.00001 -0.00003 -0.00002 1.90656 A12 2.00342 -0.00001 0.00000 -0.00002 -0.00002 2.00340 A13 1.86202 -0.00001 0.00000 -0.00010 -0.00010 1.86192 A14 1.89003 0.00000 0.00001 0.00001 0.00002 1.89005 A15 1.89002 0.00001 -0.00001 0.00009 0.00008 1.89010 A16 1.99183 0.00000 0.00000 0.00001 0.00002 1.99185 A17 2.21843 0.00000 -0.00001 0.00005 0.00004 2.21847 A18 2.07293 -0.00001 0.00001 -0.00006 -0.00005 2.07287 A19 2.14514 0.00000 0.00000 0.00001 0.00001 2.14514 A20 2.11423 0.00000 0.00000 0.00000 0.00000 2.11423 A21 2.02382 0.00000 0.00000 -0.00001 -0.00001 2.02381 A22 2.21845 -0.00001 0.00000 -0.00002 -0.00002 2.21843 A23 2.07289 0.00000 0.00000 0.00000 0.00000 2.07289 A24 1.99184 0.00000 0.00000 0.00002 0.00002 1.99186 D1 0.00011 0.00000 -0.00001 -0.00003 -0.00004 0.00007 D2 3.14138 0.00001 0.00003 0.00031 0.00034 -3.14146 D3 -3.14128 -0.00001 -0.00004 -0.00033 -0.00037 3.14154 D4 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D5 -3.14146 0.00000 0.00009 0.00000 0.00008 -3.14137 D6 1.11098 0.00000 0.00008 0.00011 0.00019 1.11117 D7 -1.01523 0.00000 0.00009 0.00003 0.00012 -1.01511 D8 -1.11081 0.00000 0.00008 0.00004 0.00012 -1.11069 D9 -3.14156 0.00001 0.00007 0.00015 0.00022 -3.14133 D10 1.01542 0.00000 0.00008 0.00007 0.00016 1.01557 D11 1.01549 0.00000 0.00007 -0.00004 0.00004 1.01553 D12 -1.01525 0.00000 0.00007 0.00008 0.00014 -1.01511 D13 -3.14147 0.00000 0.00008 0.00000 0.00007 -3.14139 D14 -2.13608 0.00000 -0.00001 0.00041 0.00040 -2.13568 D15 1.00582 0.00000 -0.00004 0.00008 0.00004 1.00586 D16 2.13433 0.00001 0.00000 0.00044 0.00044 2.13476 D17 -1.00696 0.00000 -0.00004 0.00011 0.00007 -1.00689 D18 -0.00094 0.00001 -0.00001 0.00051 0.00050 -0.00043 D19 3.14096 0.00000 -0.00004 0.00018 0.00014 3.14110 D20 3.14090 0.00000 0.00002 0.00027 0.00029 3.14119 D21 -0.00055 0.00000 0.00004 0.00001 0.00005 -0.00051 D22 -1.00708 0.00000 0.00002 0.00032 0.00034 -1.00675 D23 2.13465 0.00000 0.00004 0.00006 0.00009 2.13474 D24 1.00571 0.00000 0.00002 0.00025 0.00028 1.00599 D25 -2.13574 0.00000 0.00004 -0.00001 0.00003 -2.13571 D26 -0.00012 0.00000 0.00001 0.00015 0.00017 0.00004 D27 3.14152 0.00000 -0.00003 0.00022 0.00019 -3.14147 D28 -3.14157 0.00000 0.00003 -0.00012 -0.00009 3.14153 D29 0.00007 0.00000 -0.00001 -0.00005 -0.00006 0.00001 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001123 0.001800 YES RMS Displacement 0.000293 0.001200 YES Predicted change in Energy=-1.442287D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0725 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0734 -DE/DX = 0.0 ! ! R3 R(1,15) 1.3165 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0867 -DE/DX = 0.0 ! ! R5 R(4,6) 1.0867 -DE/DX = 0.0 ! ! R6 R(4,7) 1.5348 -DE/DX = 0.0 ! ! R7 R(4,15) 1.5141 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0867 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0867 -DE/DX = 0.0 ! ! R10 R(7,10) 1.5141 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0768 -DE/DX = 0.0 ! ! R12 R(10,12) 1.3165 -DE/DX = 0.0 ! ! R13 R(12,13) 1.0725 -DE/DX = 0.0 ! ! R14 R(12,14) 1.0734 -DE/DX = 0.0 ! ! R15 R(15,16) 1.0768 -DE/DX = 0.0 ! ! A1 A(2,1,3) 115.9558 -DE/DX = 0.0 ! ! A2 A(2,1,15) 122.906 -DE/DX = 0.0 ! ! A3 A(3,1,15) 121.1381 -DE/DX = 0.0 ! ! A4 A(5,4,6) 106.6827 -DE/DX = 0.0 ! ! A5 A(5,4,7) 109.2349 -DE/DX = 0.0 ! ! A6 A(5,4,15) 108.2932 -DE/DX = 0.0 ! ! A7 A(6,4,7) 109.2405 -DE/DX = 0.0 ! ! A8 A(6,4,15) 108.2929 -DE/DX = 0.0 ! ! A9 A(7,4,15) 114.7886 -DE/DX = 0.0 ! ! A10 A(4,7,8) 109.2394 -DE/DX = 0.0 ! ! A11 A(4,7,9) 109.2393 -DE/DX = 0.0 ! ! A12 A(4,7,10) 114.7874 -DE/DX = 0.0 ! ! A13 A(8,7,9) 106.6859 -DE/DX = 0.0 ! ! A14 A(8,7,10) 108.2908 -DE/DX = 0.0 ! ! A15 A(9,7,10) 108.2903 -DE/DX = 0.0 ! ! A16 A(7,10,11) 114.1236 -DE/DX = 0.0 ! ! A17 A(7,10,12) 127.1065 -DE/DX = 0.0 ! ! A18 A(11,10,12) 118.77 -DE/DX = 0.0 ! ! A19 A(10,12,13) 122.9072 -DE/DX = 0.0 ! ! A20 A(10,12,14) 121.1367 -DE/DX = 0.0 ! ! A21 A(13,12,14) 115.9561 -DE/DX = 0.0 ! ! A22 A(1,15,4) 127.1078 -DE/DX = 0.0 ! ! A23 A(1,15,16) 118.768 -DE/DX = 0.0 ! ! A24 A(4,15,16) 114.1242 -DE/DX = 0.0 ! ! D1 D(2,1,15,4) 0.0063 -DE/DX = 0.0 ! ! D2 D(2,1,15,16) -180.0119 -DE/DX = 0.0 ! ! D3 D(3,1,15,4) 180.0177 -DE/DX = 0.0 ! ! D4 D(3,1,15,16) -0.0004 -DE/DX = 0.0 ! ! D5 D(5,4,7,8) -179.9922 -DE/DX = 0.0 ! ! D6 D(5,4,7,9) 63.6545 -DE/DX = 0.0 ! ! D7 D(5,4,7,10) -58.1684 -DE/DX = 0.0 ! ! D8 D(6,4,7,8) -63.6447 -DE/DX = 0.0 ! ! D9 D(6,4,7,9) -179.9979 -DE/DX = 0.0 ! ! D10 D(6,4,7,10) 58.1792 -DE/DX = 0.0 ! ! D11 D(15,4,7,8) 58.1835 -DE/DX = 0.0 ! ! D12 D(15,4,7,9) -58.1698 -DE/DX = 0.0 ! ! D13 D(15,4,7,10) -179.9927 -DE/DX = 0.0 ! ! D14 D(5,4,15,1) -122.3884 -DE/DX = 0.0 ! ! D15 D(5,4,15,16) 57.6291 -DE/DX = 0.0 ! ! D16 D(6,4,15,1) 122.2881 -DE/DX = 0.0 ! ! D17 D(6,4,15,16) -57.6945 -DE/DX = 0.0 ! ! D18 D(7,4,15,1) -0.0537 -DE/DX = 0.0 ! ! D19 D(7,4,15,16) 179.9638 -DE/DX = 0.0 ! ! D20 D(4,7,10,11) 179.9603 -DE/DX = 0.0 ! ! D21 D(4,7,10,12) -0.0318 -DE/DX = 0.0 ! ! D22 D(8,7,10,11) -57.7017 -DE/DX = 0.0 ! ! D23 D(8,7,10,12) 122.3062 -DE/DX = 0.0 ! ! D24 D(9,7,10,11) 57.623 -DE/DX = 0.0 ! ! D25 D(9,7,10,12) -122.3691 -DE/DX = 0.0 ! ! D26 D(7,10,12,13) -0.0071 -DE/DX = 0.0 ! ! D27 D(7,10,12,14) -180.0043 -DE/DX = 0.0 ! ! D28 D(11,10,12,13) 180.0011 -DE/DX = 0.0 ! ! D29 D(11,10,12,14) 0.0039 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.251946 -0.697467 -1.350523 2 1 0 -1.505264 -0.860239 -2.103014 3 1 0 -3.271654 -0.789951 -1.672754 4 6 0 -0.575201 -0.237819 0.495615 5 1 0 -0.475385 -0.938525 1.320246 6 1 0 -0.504067 0.758903 0.922813 7 6 0 0.581805 -0.449230 -0.490400 8 1 0 0.482137 0.251542 -1.315003 9 1 0 0.510630 -1.445943 -0.917613 10 6 0 1.963233 -0.286070 0.107524 11 1 0 2.766730 -0.437320 -0.593172 12 6 0 2.258431 0.011631 1.355477 13 1 0 1.511704 0.175865 2.107610 14 1 0 3.278132 0.104053 1.677742 15 6 0 -1.956665 -0.401146 -0.102253 16 1 0 -2.760132 -0.251161 0.598745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072507 0.000000 3 H 1.073401 1.819394 0.000000 4 C 2.535937 2.829363 3.503931 0.000000 5 H 3.216720 3.575680 4.098688 1.086724 0.000000 6 H 3.216232 3.574863 4.098226 1.086744 1.743571 7 C 2.971797 2.669328 4.045145 1.534791 2.153022 8 H 2.894320 2.409726 3.911986 2.153085 3.045923 9 H 2.894729 2.410820 3.912318 2.153092 2.497541 10 C 4.479160 4.152904 5.552235 2.568382 2.800580 11 H 5.082162 4.550650 6.144259 3.520477 3.797853 12 C 5.307425 5.185241 6.355671 2.971710 2.894442 13 H 5.185215 5.282515 6.172881 2.669239 2.410463 14 H 6.355674 6.172913 7.411124 4.045056 3.911990 15 C 1.316501 2.101802 2.084907 1.514122 2.122845 16 H 2.063271 3.040587 2.389907 2.187405 2.492610 6 7 8 9 10 6 H 0.000000 7 C 2.153108 0.000000 8 H 2.497565 1.086732 0.000000 9 H 3.046001 1.086745 1.743613 0.000000 10 C 2.800756 1.514092 2.122794 2.122796 0.000000 11 H 3.798325 2.187373 2.492978 2.492503 1.076782 12 C 2.894307 2.535889 3.216247 3.216562 1.316494 13 H 2.409774 2.829331 3.574915 3.575526 2.101811 14 H 3.912004 3.503875 4.098276 4.098466 2.084885 15 C 2.122856 2.568424 2.800807 2.800707 3.927193 16 H 2.493007 3.520513 3.798348 3.797990 4.748968 11 12 13 14 15 11 H 0.000000 12 C 2.063288 0.000000 13 H 3.040610 1.072511 0.000000 14 H 2.389910 1.073399 1.819399 0.000000 15 C 4.748976 4.479107 4.152833 5.552181 0.000000 16 H 5.656989 5.082095 4.550562 6.144188 1.076779 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.611570 0.471178 -0.000430 2 1 0 2.200032 1.461586 -0.001213 3 1 0 3.683091 0.407673 -0.000492 4 6 0 0.352740 -0.681497 0.000159 5 1 0 0.036704 -1.248254 0.871869 6 1 0 0.036913 -1.248177 -0.871702 7 6 0 -0.352774 0.681527 0.000229 8 1 0 -0.036892 1.248298 -0.871537 9 1 0 -0.036905 1.248203 0.872077 10 6 0 -1.865332 0.613394 0.000219 11 1 0 -2.349196 1.575338 0.000949 12 6 0 -2.611521 -0.471207 -0.000424 13 1 0 -2.199957 -1.461608 -0.001147 14 1 0 -3.683041 -0.407722 -0.000294 15 6 0 1.865329 -0.613395 0.000344 16 1 0 2.349182 -1.575340 0.000914 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3617410 1.6763174 1.4871321 ********************************************************************** 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 -- -11.17448 -11.17439 -11.16873 -11.16849 -11.15613 Alpha occ. eigenvalues -- -11.15610 -1.10122 -1.05053 -0.97104 -0.88852 Alpha occ. eigenvalues -- -0.76701 -0.72462 -0.66167 -0.62848 -0.62776 Alpha occ. eigenvalues -- -0.57908 -0.57493 -0.51287 -0.49861 -0.48696 Alpha occ. eigenvalues -- -0.45706 -0.36701 -0.35811 Alpha virt. eigenvalues -- 0.19332 0.19657 0.27679 0.28662 0.30996 Alpha virt. eigenvalues -- 0.32067 0.33540 0.34754 0.36335 0.38518 Alpha virt. eigenvalues -- 0.38788 0.40718 0.40768 0.52210 0.52839 Alpha virt. eigenvalues -- 0.58769 0.63456 0.89156 0.89315 0.92652 Alpha virt. eigenvalues -- 0.95010 0.98935 0.99537 1.06351 1.08497 Alpha virt. eigenvalues -- 1.08906 1.09257 1.11361 1.12394 1.12933 Alpha virt. eigenvalues -- 1.19936 1.26698 1.27502 1.32669 1.34246 Alpha virt. eigenvalues -- 1.35924 1.39652 1.39912 1.43165 1.46122 Alpha virt. eigenvalues -- 1.48546 1.51029 1.51818 1.63342 1.65236 Alpha virt. eigenvalues -- 1.73447 1.75682 2.00389 2.02911 2.21540 Alpha virt. eigenvalues -- 2.71090 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.208942 0.399104 0.397388 -0.070115 0.000967 0.000959 2 H 0.399104 0.465837 -0.022283 -0.002793 0.000052 0.000052 3 H 0.397388 -0.022283 0.465042 0.002532 -0.000051 -0.000051 4 C -0.070115 -0.002793 0.002532 5.433056 0.384247 0.384246 5 H 0.000967 0.000052 -0.000051 0.384247 0.508635 -0.029540 6 H 0.000959 0.000052 -0.000051 0.384246 -0.029540 0.508622 7 C -0.005773 0.000772 0.000057 0.253782 -0.044006 -0.043990 8 H 0.000896 0.000416 -0.000017 -0.043994 0.003389 -0.002966 9 H 0.000900 0.000413 -0.000017 -0.043995 -0.002966 0.003388 10 C 0.000025 0.000024 0.000000 -0.068926 -0.000252 -0.000251 11 H 0.000003 0.000004 0.000000 0.002377 -0.000004 -0.000004 12 C -0.000006 -0.000001 0.000000 -0.005776 0.000900 0.000896 13 H -0.000001 0.000000 0.000000 0.000772 0.000413 0.000416 14 H 0.000000 0.000000 0.000000 0.000057 -0.000017 -0.000017 15 C 0.547285 -0.051209 -0.051211 0.277212 -0.048083 -0.048085 16 H -0.044729 0.002247 -0.002737 -0.042504 -0.000717 -0.000711 7 8 9 10 11 12 1 C -0.005773 0.000896 0.000900 0.000025 0.000003 -0.000006 2 H 0.000772 0.000416 0.000413 0.000024 0.000004 -0.000001 3 H 0.000057 -0.000017 -0.000017 0.000000 0.000000 0.000000 4 C 0.253782 -0.043994 -0.043995 -0.068926 0.002377 -0.005776 5 H -0.044006 0.003389 -0.002966 -0.000252 -0.000004 0.000900 6 H -0.043990 -0.002966 0.003388 -0.000251 -0.000004 0.000896 7 C 5.433084 0.384242 0.384255 0.277192 -0.042507 -0.070124 8 H 0.384242 0.508634 -0.029533 -0.048095 -0.000712 0.000961 9 H 0.384255 -0.029533 0.508619 -0.048090 -0.000717 0.000965 10 C 0.277192 -0.048095 -0.048090 5.232707 0.404360 0.547285 11 H -0.042507 -0.000712 -0.000717 0.404360 0.462460 -0.044724 12 C -0.070124 0.000961 0.000965 0.547285 -0.044724 5.208947 13 H -0.002793 0.000052 0.000052 -0.051208 0.002247 0.399107 14 H 0.002532 -0.000051 -0.000051 -0.051214 -0.002737 0.397389 15 C -0.068920 -0.000252 -0.000252 0.003223 -0.000038 0.000025 16 H 0.002376 -0.000004 -0.000004 -0.000038 0.000000 0.000003 13 14 15 16 1 C -0.000001 0.000000 0.547285 -0.044729 2 H 0.000000 0.000000 -0.051209 0.002247 3 H 0.000000 0.000000 -0.051211 -0.002737 4 C 0.000772 0.000057 0.277212 -0.042504 5 H 0.000413 -0.000017 -0.048083 -0.000717 6 H 0.000416 -0.000017 -0.048085 -0.000711 7 C -0.002793 0.002532 -0.068920 0.002376 8 H 0.000052 -0.000051 -0.000252 -0.000004 9 H 0.000052 -0.000051 -0.000252 -0.000004 10 C -0.051208 -0.051214 0.003223 -0.000038 11 H 0.002247 -0.002737 -0.000038 0.000000 12 C 0.399107 0.397389 0.000025 0.000003 13 H 0.465834 -0.022283 0.000024 0.000004 14 H -0.022283 0.465044 0.000000 0.000000 15 C 0.000024 0.000000 5.232670 0.404357 16 H 0.000004 0.000000 0.404357 0.462466 Mulliken atomic charges: 1 1 C -0.435845 2 H 0.207364 3 H 0.211349 4 C -0.460177 5 H 0.227032 6 H 0.227035 7 C -0.460180 8 H 0.227034 9 H 0.227031 10 C -0.196743 11 H 0.219994 12 C -0.435846 13 H 0.207364 14 H 0.211347 15 C -0.196748 16 H 0.219991 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.017133 2 H 0.000000 3 H 0.000000 4 C -0.006110 5 H 0.000000 6 H 0.000000 7 C -0.006115 8 H 0.000000 9 H 0.000000 10 C 0.023250 11 H 0.000000 12 C -0.017135 13 H 0.000000 14 H 0.000000 15 C 0.023243 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 817.1430 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0001 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.3121 YY= -35.9386 ZZ= -42.4107 XY= -0.3892 XZ= -0.0012 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5751 YY= 2.9486 ZZ= -3.5236 XY= -0.3892 XZ= -0.0012 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0013 YYY= 0.0001 ZZZ= 0.0015 XYY= -0.0004 XXY= 0.0003 XXZ= -0.0007 XZZ= -0.0002 YZZ= 0.0002 YYZ= -0.0006 XYZ= -0.0107 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -838.4401 YYYY= -164.3754 ZZZZ= -56.7001 XXXY= 0.1461 XXXZ= -0.0137 YYYX= -3.2408 YYYZ= 0.0003 ZZZX= -0.0018 ZZZY= 0.0008 XXYY= -168.3163 XXZZ= -184.6268 YYZZ= -37.7085 XXYZ= -0.0007 YYXZ= -0.0018 ZZXY= -0.1450 N-N= 2.171834011962D+02 E-N=-9.725128861721D+02 KE= 2.312755185397D+02 1|1|UNPC-UNK|FOpt|RHF|3-21G|C6H10|PCUSER|24-Mar-2011|0||# opt rhf/3-21 g geom=connectivity||react anti_optimisationanti3||0,1|C,-2.251945848, -0.6974670139,-1.3505231408|H,-1.5052640805,-0.8602389798,-2.103013929 4|H,-3.2716536407,-0.7899514375,-1.6727537623|C,-0.5752008213,-0.23781 87995,0.4956147916|H,-0.4753852496,-0.93852508,1.3202461955|H,-0.50406 66659,0.7589033973,0.9228125051|C,0.5818052985,-0.4492300485,-0.490400 1781|H,0.4821368822,0.2515420679,-1.3150032546|H,0.5106300908,-1.44594 32621,-0.9176127938|C,1.9632327015,-0.2860704448,0.1075235858|H,2.7667 301382,-0.4373198901,-0.5931722166|C,2.2584314923,0.0116311998,1.35547 70533|H,1.5117040517,0.1758649853,2.107610255|H,3.2781323793,0.1040530 433,1.6777420271|C,-1.9566650765,-0.4011458709,-0.1022529958|H,-2.7601 32262,-0.2511610065,0.5987447477||Version=IA32W-G03RevE.01|State=1-A|H F=-231.6890707|RMSD=1.425e-009|RMSF=7.434e-006|Thermal=0.|Dipole=0.000 0197,0.0000424,-0.0000155|PG=C01 [X(C6H10)]||@ CHARLIE BROWN..'I CAN'T GET THAT STUPID KITE IN THE AIR... I CAN'T... I C A N N O T...' LUCY..'OH COME NOW CHARLIE BROWN...THAT'S NO WAY TO TALK... THE TROUBLE WITH YOU IS YOU DON'T BELIEVE IN YOURSELF... YOU DON'T BELIEVE IN YOUR OWN ABILITIES... YOU'VE GOT TO SAY TO YOURSELF...'I BELIEVE I CAN FLY THIS KITE.'... GO AHEAD SAY IT....' CHARLIE BROWN..'I BELIEVE THAT I CAN FLY THIS STUPID KITE.....I BELIEVE THAT I CAN FLY THIS KITE........ I A C T U A L L Y B E L I E V E T H A T I C A N ******' LUCY..'I'LL BET YOU TEN-TO-ONE YOU'RE WRONG.......' SCHULZ Job cpu time: 0 days 0 hours 0 minutes 30.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Thu Mar 24 18:30:21 2011.