Entering Link 1 = C:\G03W\l1.exe PID= 3344. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 17-Mar-2011 ****************************************** %chk=\\icfs16.cc.ic.ac.uk\bc608\Year 3 Labs\Computational Labs\Module 3\Exercise 1\1_5_hexadiene\gauchelinkage_1_5_hexadiene.chk -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.0473 1.50698 1.19336 H -2.52081 1.00752 2.01264 C -1.66236 0.71709 -0.07135 H -2.34557 -0.09527 -0.20623 H -1.70488 1.36397 -0.92261 C -0.23292 0.16537 0.08324 H 0.03454 -0.38345 -0.79548 H 0.45029 0.97773 0.21812 C -0.17173 -0.76565 1.30842 H 0.07002 -0.36721 2.2716 C -1.78633 2.83468 1.26865 C -0.42406 -2.08958 1.16668 H -1.31282 3.33415 0.44937 H -2.05379 3.38351 2.14738 H -0.38154 -2.73646 2.01793 H -0.66581 -2.48802 0.2035 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.54 estimate D2E/DX2 ! ! R3 R(1,11) 1.3552 estimate D2E/DX2 ! ! R4 R(3,4) 1.07 estimate D2E/DX2 ! ! R5 R(3,5) 1.07 estimate D2E/DX2 ! ! R6 R(3,6) 1.54 estimate D2E/DX2 ! ! R7 R(6,7) 1.07 estimate D2E/DX2 ! ! R8 R(6,8) 1.07 estimate D2E/DX2 ! ! R9 R(6,9) 1.54 estimate D2E/DX2 ! ! R10 R(9,10) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.3552 estimate D2E/DX2 ! ! R12 R(11,13) 1.07 estimate D2E/DX2 ! ! R13 R(11,14) 1.07 estimate D2E/DX2 ! ! R14 R(12,15) 1.07 estimate D2E/DX2 ! ! R15 R(12,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,11) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,11) 120.0 estimate D2E/DX2 ! ! A4 A(1,3,4) 109.4712 estimate D2E/DX2 ! ! A5 A(1,3,5) 109.4712 estimate D2E/DX2 ! ! A6 A(1,3,6) 109.4712 estimate D2E/DX2 ! ! A7 A(4,3,5) 109.4712 estimate D2E/DX2 ! ! A8 A(4,3,6) 109.4712 estimate D2E/DX2 ! ! A9 A(5,3,6) 109.4712 estimate D2E/DX2 ! ! A10 A(3,6,7) 109.4712 estimate D2E/DX2 ! ! A11 A(3,6,8) 109.4712 estimate D2E/DX2 ! ! A12 A(3,6,9) 109.4712 estimate D2E/DX2 ! ! A13 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A14 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A15 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A16 A(6,9,10) 120.0 estimate D2E/DX2 ! ! A17 A(6,9,12) 120.0 estimate D2E/DX2 ! ! A18 A(10,9,12) 120.0 estimate D2E/DX2 ! ! A19 A(1,11,13) 120.0 estimate D2E/DX2 ! ! A20 A(1,11,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,11,14) 120.0 estimate D2E/DX2 ! ! A22 A(9,12,15) 120.0 estimate D2E/DX2 ! ! A23 A(9,12,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,12,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 30.0 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 150.0 estimate D2E/DX2 ! ! D3 D(2,1,3,6) -90.0 estimate D2E/DX2 ! ! D4 D(11,1,3,4) -150.0 estimate D2E/DX2 ! ! D5 D(11,1,3,5) -30.0 estimate D2E/DX2 ! ! D6 D(11,1,3,6) 90.0 estimate D2E/DX2 ! ! D7 D(2,1,11,13) -180.0 estimate D2E/DX2 ! ! D8 D(2,1,11,14) -0.0001 estimate D2E/DX2 ! ! D9 D(3,1,11,13) 0.0 estimate D2E/DX2 ! ! D10 D(3,1,11,14) 179.9999 estimate D2E/DX2 ! ! D11 D(1,3,6,7) -180.0 estimate D2E/DX2 ! ! D12 D(1,3,6,8) -60.0 estimate D2E/DX2 ! ! D13 D(1,3,6,9) 60.0 estimate D2E/DX2 ! ! D14 D(4,3,6,7) 60.0 estimate D2E/DX2 ! ! D15 D(4,3,6,8) -180.0 estimate D2E/DX2 ! ! D16 D(4,3,6,9) -60.0 estimate D2E/DX2 ! ! D17 D(5,3,6,7) -60.0 estimate D2E/DX2 ! ! D18 D(5,3,6,8) 60.0 estimate D2E/DX2 ! ! D19 D(5,3,6,9) -180.0 estimate D2E/DX2 ! ! D20 D(3,6,9,10) -90.0 estimate D2E/DX2 ! ! D21 D(3,6,9,12) 90.0 estimate D2E/DX2 ! ! D22 D(7,6,9,10) 150.0 estimate D2E/DX2 ! ! D23 D(7,6,9,12) -30.0 estimate D2E/DX2 ! ! D24 D(8,6,9,10) 30.0 estimate D2E/DX2 ! ! D25 D(8,6,9,12) -150.0 estimate D2E/DX2 ! ! D26 D(6,9,12,15) 179.9999 estimate D2E/DX2 ! ! D27 D(6,9,12,16) -0.0002 estimate D2E/DX2 ! ! D28 D(10,9,12,15) -0.0001 estimate D2E/DX2 ! ! D29 D(10,9,12,16) 179.9998 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 -2.047301 1.506983 1.193363 2 1 0 -2.520809 1.007516 2.012644 3 6 0 -1.662362 0.717090 -0.071347 4 1 0 -2.345573 -0.095271 -0.206226 5 1 0 -1.704878 1.363966 -0.922607 6 6 0 -0.232920 0.165370 0.083245 7 1 0 0.034538 -0.383452 -0.795482 8 1 0 0.450291 0.977731 0.218123 9 6 0 -0.171729 -0.765649 1.308422 10 1 0 0.070016 -0.367212 2.271597 11 6 0 -1.786328 2.834684 1.268653 12 6 0 -0.424060 -2.089584 1.166676 13 1 0 -1.312820 3.334151 0.449371 14 1 0 -2.053787 3.383507 2.147379 15 1 0 -0.381542 -2.736462 2.017935 16 1 0 -0.665808 -2.488021 0.203501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 C 1.540000 2.272510 0.000000 4 H 2.148263 2.483995 1.070000 0.000000 5 H 2.148263 3.067328 1.070000 1.747303 0.000000 6 C 2.514809 3.109057 1.540000 2.148263 2.148263 7 H 3.444314 4.043534 2.148263 2.468846 2.468846 8 H 2.732978 3.471114 2.148263 3.024610 2.468846 9 C 2.948875 3.026256 2.514809 2.732978 3.444314 10 H 3.026256 2.944369 3.109057 3.471114 4.043534 11 C 1.355200 2.105120 2.509019 3.327561 2.640315 12 C 3.946000 3.834586 3.308098 3.091012 4.234691 13 H 2.105120 3.052261 2.691159 3.641061 2.432624 14 H 2.105120 2.425200 3.490808 4.210284 3.691218 15 H 4.632655 4.312060 4.234692 3.972430 5.216466 16 H 4.341475 4.351185 3.367699 2.952074 4.145551 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 C 1.540000 2.148263 2.148263 0.000000 10 H 2.272510 3.067328 2.483995 1.070000 0.000000 11 C 3.308098 4.234691 3.091012 3.946000 3.834586 12 C 2.509019 2.640315 3.327561 1.355200 2.105120 13 H 3.367701 4.145553 2.952076 4.341477 4.351187 14 H 4.234692 5.216465 3.972429 4.632655 4.312060 15 H 3.490808 3.691218 4.210284 2.105120 2.425200 16 H 2.691159 2.432625 3.641062 2.105120 3.052261 11 12 13 14 15 11 C 0.000000 12 C 5.110244 0.000000 13 H 1.070000 5.542682 0.000000 14 H 1.070000 5.794179 1.853294 0.000000 15 H 5.794179 1.070000 6.338770 6.345642 0.000000 16 H 5.542681 1.070000 5.863171 6.338769 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.399734 -0.449031 0.463369 2 1 0 1.111748 -1.349181 0.965061 3 6 0 0.517097 0.808373 0.570535 4 1 0 0.009138 0.808373 1.512277 5 1 0 1.130358 1.682025 0.496075 6 6 0 -0.517097 0.808373 -0.570536 7 1 0 -1.130358 1.682025 -0.496076 8 1 0 -0.009138 0.808373 -1.512278 9 6 0 -1.399734 -0.449031 -0.463369 10 1 0 -1.111748 -1.349181 -0.965061 11 6 0 2.541201 -0.415471 -0.266353 12 6 0 -2.541202 -0.415471 0.266353 13 1 0 2.829188 0.484678 -0.768045 14 1 0 3.154463 -1.289122 -0.340811 15 1 0 -3.154464 -1.289121 0.340811 16 1 0 -2.829186 0.484678 0.768048 --------------------------------------------------------------------- Rotational constants (GHZ): 8.1248806 1.8528589 1.7493310 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 218.2057060212 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) = -231.682482807 A.U. after 11 cycles Convg = 0.6525D-08 -V/T = 2.0024 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17647 -11.17629 -11.16488 -11.16471 -11.15955 Alpha occ. eigenvalues -- -11.15954 -1.09577 -1.03697 -0.96762 -0.86315 Alpha occ. eigenvalues -- -0.77419 -0.73697 -0.66542 -0.62912 -0.60754 Alpha occ. eigenvalues -- -0.56381 -0.54808 -0.54529 -0.50594 -0.47425 Alpha occ. eigenvalues -- -0.46345 -0.36030 -0.34450 Alpha virt. eigenvalues -- 0.17113 0.18823 0.27925 0.30531 0.30532 Alpha virt. eigenvalues -- 0.31342 0.34587 0.35414 0.37011 0.37081 Alpha virt. eigenvalues -- 0.38472 0.39187 0.45963 0.48691 0.50541 Alpha virt. eigenvalues -- 0.56628 0.57803 0.86386 0.88692 0.93412 Alpha virt. eigenvalues -- 0.95860 0.99130 1.01220 1.01952 1.03834 Alpha virt. eigenvalues -- 1.07560 1.07645 1.09131 1.10092 1.12918 Alpha virt. eigenvalues -- 1.19001 1.22582 1.30708 1.32056 1.34604 Alpha virt. eigenvalues -- 1.35079 1.37307 1.39722 1.39998 1.45333 Alpha virt. eigenvalues -- 1.46010 1.46183 1.58854 1.65434 1.66609 Alpha virt. eigenvalues -- 1.73755 1.78951 1.97056 2.09355 2.36041 Alpha virt. eigenvalues -- 2.51584 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.314278 0.399266 0.278371 -0.042345 -0.043628 -0.100187 2 H 0.399266 0.437617 -0.030615 -0.001140 0.001665 0.000431 3 C 0.278371 -0.030615 5.456798 0.384401 0.389011 0.244121 4 H -0.042345 -0.001140 0.384401 0.493192 -0.021363 -0.045012 5 H -0.043628 0.001665 0.389011 -0.021363 0.490734 -0.042389 6 C -0.100187 0.000431 0.244121 -0.045012 -0.042389 5.456798 7 H 0.004395 -0.000023 -0.042389 -0.000956 -0.001151 0.389011 8 H -0.001200 0.000100 -0.045012 0.003259 -0.000956 0.384401 9 C -0.003885 0.001773 -0.100187 -0.001200 0.004395 0.278371 10 H 0.001773 -0.000006 0.000431 0.000100 -0.000023 -0.030615 11 C 0.523951 -0.039684 -0.090496 0.002709 -0.000614 0.000750 12 C 0.000134 0.000191 0.000750 0.002718 -0.000038 -0.090496 13 H -0.054184 0.001942 -0.001953 0.000056 0.001569 0.000207 14 H -0.050313 -0.001248 0.002491 -0.000053 0.000047 -0.000052 15 H -0.000001 -0.000001 -0.000052 -0.000019 0.000001 0.002491 16 H -0.000001 -0.000001 0.000207 0.000355 -0.000005 -0.001953 7 8 9 10 11 12 1 C 0.004395 -0.001200 -0.003885 0.001773 0.523951 0.000134 2 H -0.000023 0.000100 0.001773 -0.000006 -0.039684 0.000191 3 C -0.042389 -0.045012 -0.100187 0.000431 -0.090496 0.000750 4 H -0.000956 0.003259 -0.001200 0.000100 0.002709 0.002718 5 H -0.001151 -0.000956 0.004395 -0.000023 -0.000614 -0.000038 6 C 0.389011 0.384401 0.278371 -0.030615 0.000750 -0.090496 7 H 0.490734 -0.021363 -0.043628 0.001665 -0.000038 -0.000614 8 H -0.021363 0.493192 -0.042345 -0.001140 0.002718 0.002709 9 C -0.043628 -0.042345 5.314278 0.399266 0.000134 0.523951 10 H 0.001665 -0.001140 0.399266 0.437617 0.000191 -0.039684 11 C -0.000038 0.002718 0.000134 0.000191 5.227702 0.000005 12 C -0.000614 0.002709 0.523951 -0.039684 0.000005 5.227702 13 H -0.000005 0.000355 -0.000001 -0.000001 0.400076 0.000000 14 H 0.000001 -0.000019 -0.000001 -0.000001 0.394367 0.000000 15 H 0.000047 -0.000053 -0.050313 -0.001248 0.000000 0.394367 16 H 0.001569 0.000056 -0.054184 0.001942 0.000000 0.400076 13 14 15 16 1 C -0.054184 -0.050313 -0.000001 -0.000001 2 H 0.001942 -0.001248 -0.000001 -0.000001 3 C -0.001953 0.002491 -0.000052 0.000207 4 H 0.000056 -0.000053 -0.000019 0.000355 5 H 0.001569 0.000047 0.000001 -0.000005 6 C 0.000207 -0.000052 0.002491 -0.001953 7 H -0.000005 0.000001 0.000047 0.001569 8 H 0.000355 -0.000019 -0.000053 0.000056 9 C -0.000001 -0.000001 -0.050313 -0.054184 10 H -0.000001 -0.000001 -0.001248 0.001942 11 C 0.400076 0.394367 0.000000 0.000000 12 C 0.000000 0.000000 0.394367 0.400076 13 H 0.465065 -0.018973 0.000000 0.000000 14 H -0.018973 0.463304 0.000000 0.000000 15 H 0.000000 0.000000 0.463304 -0.018973 16 H 0.000000 0.000000 -0.018973 0.465065 Mulliken atomic charges: 1 1 C -0.226425 2 H 0.229734 3 C -0.445877 4 H 0.225298 5 H 0.222745 6 C -0.445878 7 H 0.222745 8 H 0.225298 9 C -0.226425 10 H 0.229734 11 C -0.421773 12 C -0.421773 13 H 0.205848 14 H 0.210450 15 H 0.210450 16 H 0.205848 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.003309 2 H 0.000000 3 C 0.002165 4 H 0.000000 5 H 0.000000 6 C 0.002165 7 H 0.000000 8 H 0.000000 9 C 0.003309 10 H 0.000000 11 C -0.005475 12 C -0.005475 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 756.9016 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.1270 Z= 0.0000 Tot= 0.1270 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.1654 YY= -36.6455 ZZ= -40.3753 XY= 0.0000 XZ= -2.5613 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1033 YY= 2.4166 ZZ= -1.3132 XY= 0.0000 XZ= -2.5613 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -1.4727 ZZZ= 0.0000 XYY= 0.0000 XXY= -2.3916 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.6703 YYZ= 0.0000 XYZ= -2.3724 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -774.7784 YYYY= -156.7864 ZZZZ= -115.5153 XXXY= 0.0001 XXXZ= -35.3458 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -3.9245 ZZZY= 0.0000 XXYY= -139.3196 XXZZ= -158.6223 YYZZ= -46.2480 XXYZ= 0.0000 YYXZ= -0.1252 ZZXY= 0.0000 N-N= 2.182057060212D+02 E-N=-9.745354828291D+02 KE= 2.311267436769D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011834539 0.049728976 -0.018270263 2 1 0.000009912 -0.004237668 0.000108447 3 6 0.000833622 0.008517820 0.025410872 4 1 -0.005109045 -0.007599890 -0.003356982 5 1 -0.002477527 0.006092915 -0.007669121 6 6 -0.007160763 -0.011275856 0.023249515 7 1 0.004438461 -0.005238115 -0.007412098 8 1 0.005685656 0.007851243 -0.001077627 9 6 -0.006066218 -0.047214519 -0.026092539 10 1 -0.000098355 0.004199052 0.000572531 11 6 -0.013075421 -0.052869792 0.003649669 12 6 0.010947480 0.051942344 0.012714049 13 1 -0.000074143 0.005482921 0.000100319 14 1 0.002368353 0.005363223 -0.000118837 15 1 -0.002182070 -0.005282013 -0.001313875 16 1 0.000125519 -0.005460640 -0.000494059 ------------------------------------------------------------------- Cartesian Forces: Max 0.052869792 RMS 0.016986434 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.043045366 RMS 0.008855683 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.00237 0.00237 0.00237 0.01215 0.01215 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.539301000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.37768161D-02. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04884472 RMS(Int)= 0.00108821 Iteration 2 RMS(Cart)= 0.00215629 RMS(Int)= 0.00015729 Iteration 3 RMS(Cart)= 0.00000238 RMS(Int)= 0.00015729 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015729 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00206 0.00000 0.00533 0.00533 2.02733 R2 2.91018 -0.01042 0.00000 -0.03485 -0.03485 2.87532 R3 2.56096 -0.04305 0.00000 -0.07783 -0.07783 2.48313 R4 2.02201 0.00946 0.00000 0.02449 0.02449 2.04650 R5 2.02201 0.00988 0.00000 0.02560 0.02560 2.04761 R6 2.91018 0.00905 0.00000 0.03027 0.03027 2.94045 R7 2.02201 0.00988 0.00000 0.02560 0.02560 2.04761 R8 2.02201 0.00946 0.00000 0.02449 0.02449 2.04650 R9 2.91018 -0.01042 0.00000 -0.03485 -0.03485 2.87532 R10 2.02201 0.00206 0.00000 0.00533 0.00533 2.02733 R11 2.56096 -0.04305 0.00000 -0.07783 -0.07783 2.48313 R12 2.02201 0.00245 0.00000 0.00635 0.00635 2.02835 R13 2.02201 0.00206 0.00000 0.00534 0.00534 2.02735 R14 2.02201 0.00206 0.00000 0.00534 0.00534 2.02735 R15 2.02201 0.00245 0.00000 0.00635 0.00635 2.02835 A1 2.09440 -0.01000 0.00000 -0.04813 -0.04824 2.04616 A2 2.09440 -0.00272 0.00000 -0.00628 -0.00639 2.08800 A3 2.09440 0.01272 0.00000 0.05441 0.05430 2.14870 A4 1.91063 -0.00045 0.00000 0.00659 0.00672 1.91735 A5 1.91063 -0.00395 0.00000 -0.01785 -0.01821 1.89242 A6 1.91063 0.00810 0.00000 0.03992 0.03979 1.95042 A7 1.91063 0.00023 0.00000 -0.01639 -0.01645 1.89419 A8 1.91063 -0.00409 0.00000 -0.02204 -0.02221 1.88842 A9 1.91063 0.00017 0.00000 0.00976 0.00973 1.92037 A10 1.91063 0.00017 0.00000 0.00976 0.00973 1.92037 A11 1.91063 -0.00409 0.00000 -0.02204 -0.02221 1.88842 A12 1.91063 0.00810 0.00000 0.03992 0.03979 1.95042 A13 1.91063 0.00023 0.00000 -0.01639 -0.01645 1.89419 A14 1.91063 -0.00395 0.00000 -0.01785 -0.01821 1.89242 A15 1.91063 -0.00045 0.00000 0.00659 0.00672 1.91735 A16 2.09440 -0.01000 0.00000 -0.04813 -0.04824 2.04616 A17 2.09440 0.01272 0.00000 0.05441 0.05430 2.14870 A18 2.09440 -0.00272 0.00000 -0.00628 -0.00639 2.08800 A19 2.09440 0.00280 0.00000 0.01614 0.01614 2.11053 A20 2.09440 0.00405 0.00000 0.02333 0.02333 2.11772 A21 2.09440 -0.00686 0.00000 -0.03946 -0.03946 2.05493 A22 2.09440 0.00405 0.00000 0.02333 0.02333 2.11772 A23 2.09440 0.00280 0.00000 0.01614 0.01614 2.11053 A24 2.09440 -0.00686 0.00000 -0.03946 -0.03946 2.05493 D1 0.52360 0.00160 0.00000 0.05684 0.05683 0.58043 D2 2.61799 -0.00082 0.00000 0.02988 0.02986 2.64785 D3 -1.57080 0.00193 0.00000 0.05535 0.05500 -1.51580 D4 -2.61799 0.00087 0.00000 0.02895 0.02920 -2.58880 D5 -0.52360 -0.00154 0.00000 0.00198 0.00222 -0.52138 D6 1.57080 0.00120 0.00000 0.02746 0.02736 1.59815 D7 -3.14159 0.00062 0.00000 0.01012 0.00993 -3.13166 D8 0.00000 0.00052 0.00000 0.00783 0.00765 0.00764 D9 0.00000 0.00134 0.00000 0.03802 0.03820 0.03820 D10 3.14159 0.00125 0.00000 0.03573 0.03592 -3.10568 D11 3.14159 0.00149 0.00000 0.02455 0.02445 -3.11714 D12 -1.04720 -0.00064 0.00000 -0.00304 -0.00316 -1.05036 D13 1.04720 0.00126 0.00000 0.01598 0.01555 1.06275 D14 1.04720 -0.00041 0.00000 0.00552 0.00574 1.05294 D15 3.14159 -0.00254 0.00000 -0.02207 -0.02188 3.11971 D16 -1.04720 -0.00064 0.00000 -0.00304 -0.00316 -1.05036 D17 -1.04720 0.00171 0.00000 0.03312 0.03335 -1.01384 D18 1.04720 -0.00041 0.00000 0.00552 0.00574 1.05294 D19 3.14159 0.00149 0.00000 0.02455 0.02445 -3.11714 D20 -1.57080 0.00193 0.00000 0.05535 0.05500 -1.51580 D21 1.57080 0.00120 0.00000 0.02746 0.02736 1.59815 D22 2.61799 -0.00082 0.00000 0.02988 0.02986 2.64785 D23 -0.52360 -0.00154 0.00000 0.00198 0.00222 -0.52138 D24 0.52360 0.00160 0.00000 0.05684 0.05683 0.58043 D25 -2.61799 0.00087 0.00000 0.02895 0.02920 -2.58880 D26 3.14159 0.00125 0.00000 0.03573 0.03592 -3.10568 D27 0.00000 0.00134 0.00000 0.03802 0.03821 0.03820 D28 0.00000 0.00052 0.00000 0.00783 0.00765 0.00764 D29 3.14159 0.00062 0.00000 0.01012 0.00994 -3.13166 Item Value Threshold Converged? Maximum Force 0.043045 0.000450 NO RMS Force 0.008856 0.000300 NO Maximum Displacement 0.135842 0.001800 NO RMS Displacement 0.047909 0.001200 NO Predicted change in Energy=-7.339416D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.049063 1.564159 1.166877 2 1 0 -2.512073 1.036635 1.978222 3 6 0 -1.658050 0.751895 -0.058875 4 1 0 -2.366785 -0.053244 -0.208030 5 1 0 -1.688649 1.402408 -0.924883 6 6 0 -0.239767 0.129460 0.090258 7 1 0 0.019981 -0.421165 -0.806078 8 1 0 0.471866 0.935862 0.217127 9 6 0 -0.162448 -0.819548 1.277077 10 1 0 0.070764 -0.392196 2.233070 11 6 0 -1.817653 2.852877 1.277734 12 6 0 -0.395826 -2.109124 1.181363 13 1 0 -1.363824 3.402834 0.475435 14 1 0 -2.076256 3.391556 2.168747 15 1 0 -0.365148 -2.747159 2.043294 16 1 0 -0.622143 -2.559906 0.233907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072819 0.000000 3 C 1.521556 2.227150 0.000000 4 H 2.146465 2.447171 1.082960 0.000000 5 H 2.128737 3.039710 1.083547 1.758599 0.000000 6 C 2.547749 3.090429 1.556019 2.155589 2.179488 7 H 3.480661 4.035939 2.179488 2.487906 2.501789 8 H 2.766200 3.466338 2.155588 3.035956 2.487906 9 C 3.041960 3.075347 2.547749 2.766201 3.480662 10 H 3.075347 2.962693 3.090429 3.466339 4.035939 11 C 1.314014 2.066794 2.495220 3.309771 2.640459 12 C 4.028202 3.874182 3.364050 3.168869 4.294010 13 H 2.080474 3.029149 2.720208 3.662995 2.463353 14 H 2.084193 2.402475 3.479225 4.195250 3.698309 15 H 4.710747 4.350933 4.281832 4.041310 5.270734 16 H 4.462561 4.421490 3.482363 3.085844 4.263820 6 7 8 9 10 6 C 0.000000 7 H 1.083546 0.000000 8 H 1.082960 1.758599 0.000000 9 C 1.521556 2.128737 2.146465 0.000000 10 H 2.227150 3.039710 2.447171 1.072819 0.000000 11 C 3.364050 4.294010 3.168869 4.028202 3.874182 12 C 2.495220 2.640459 3.309771 1.314014 2.066794 13 H 3.482362 4.263820 3.085844 4.462560 4.421490 14 H 4.281832 5.270733 4.041309 4.710746 4.350932 15 H 3.479225 3.698309 4.195250 2.084193 2.402475 16 H 2.720208 2.463353 3.662995 2.080474 3.029149 11 12 13 14 15 11 C 0.000000 12 C 5.162590 0.000000 13 H 1.073358 5.640660 0.000000 14 H 1.072825 5.835773 1.837115 0.000000 15 H 5.835774 1.072825 6.424792 6.373966 0.000000 16 H 5.640660 1.073358 6.013543 6.424792 1.837115 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.456311 -0.421427 -0.438794 2 1 0 -1.141556 -1.313941 -0.944055 3 6 0 -0.551522 0.796933 -0.548746 4 1 0 -0.065703 0.808188 -1.516555 5 1 0 -1.163189 1.686925 -0.460139 6 6 0 0.551522 0.796933 0.548746 7 1 0 1.163189 1.686924 0.460140 8 1 0 0.065703 0.808187 1.516555 9 6 0 1.456310 -0.421427 0.438793 10 1 0 1.141556 -1.313941 0.944054 11 6 0 -2.567991 -0.429074 0.261736 12 6 0 2.567991 -0.429074 -0.261736 13 1 0 -2.907024 0.454560 0.768040 14 1 0 -3.168115 -1.314320 0.346272 15 1 0 3.168116 -1.314319 -0.346271 16 1 0 2.907024 0.454560 -0.768040 --------------------------------------------------------------------- Rotational constants (GHZ): 8.4107014 1.7992735 1.6988082 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 218.1138553742 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) = -231.689754429 A.U. after 12 cycles Convg = 0.9408D-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 0.002724625 -0.003908336 -0.004247751 2 1 0.000342936 -0.002498193 0.000789451 3 6 -0.001772013 0.000942182 0.005800262 4 1 -0.000860744 0.000166007 -0.001039569 5 1 0.001833001 -0.001569206 -0.001897412 6 6 0.000248276 -0.001606402 0.005918499 7 1 -0.001311224 0.001796652 -0.002115472 8 1 0.001099624 -0.000061874 -0.000797593 9 6 -0.001607956 0.004395118 -0.004340463 10 1 -0.000568916 0.002399688 0.000948499 11 6 -0.001160567 -0.000003849 0.000975539 12 6 0.000873439 -0.000121364 0.001233325 13 1 0.000410188 0.003020241 0.000712698 14 1 0.000468447 0.002260234 -0.000925169 15 1 -0.000184457 -0.002136415 -0.001259252 16 1 -0.000534657 -0.003074482 0.000244406 ------------------------------------------------------------------- Cartesian Forces: Max 0.005918499 RMS 0.002188484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005189770 RMS 0.001774665 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 9.91D-01 RLast= 2.56D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00234 0.00237 0.00237 0.01243 0.01255 Eigenvalues --- 0.02681 0.02681 0.02681 0.02716 0.04081 Eigenvalues --- 0.04083 0.05320 0.05348 0.09036 0.09043 Eigenvalues --- 0.12646 0.12920 0.14536 0.15996 0.15997 Eigenvalues --- 0.16000 0.16000 0.16017 0.20873 0.21995 Eigenvalues --- 0.22001 0.22578 0.27826 0.28519 0.28852 Eigenvalues --- 0.36786 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37426 Eigenvalues --- 0.53930 0.623061000.000001000.000001000.00000 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=-2.05229638D-03. Quartic linear search produced a step of 0.03261. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.858 Iteration 1 RMS(Cart)= 0.07929972 RMS(Int)= 0.00254130 Iteration 2 RMS(Cart)= 0.00450904 RMS(Int)= 0.00002247 Iteration 3 RMS(Cart)= 0.00000799 RMS(Int)= 0.00002199 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002199 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02733 0.00168 0.00017 0.00421 0.00438 2.03172 R2 2.87532 -0.00349 -0.00114 -0.01243 -0.01357 2.86176 R3 2.48313 0.00519 -0.00254 0.00439 0.00185 2.48498 R4 2.04650 0.00058 0.00080 0.00262 0.00342 2.04992 R5 2.04761 0.00052 0.00083 0.00253 0.00337 2.05098 R6 2.94045 -0.00246 0.00099 -0.00600 -0.00501 2.93544 R7 2.04761 0.00052 0.00083 0.00253 0.00337 2.05098 R8 2.04650 0.00058 0.00080 0.00262 0.00342 2.04992 R9 2.87532 -0.00349 -0.00114 -0.01243 -0.01357 2.86176 R10 2.02733 0.00168 0.00017 0.00421 0.00438 2.03172 R11 2.48313 0.00519 -0.00254 0.00439 0.00185 2.48498 R12 2.02835 0.00119 0.00021 0.00311 0.00332 2.03167 R13 2.02735 0.00025 0.00017 0.00087 0.00104 2.02839 R14 2.02735 0.00025 0.00017 0.00087 0.00104 2.02839 R15 2.02835 0.00119 0.00021 0.00311 0.00332 2.03167 A1 2.04616 -0.00333 -0.00157 -0.01805 -0.01963 2.02652 A2 2.08800 0.00021 -0.00021 0.00316 0.00294 2.09094 A3 2.14870 0.00312 0.00177 0.01508 0.01684 2.16554 A4 1.91735 0.00026 0.00022 0.00263 0.00285 1.92020 A5 1.89242 0.00257 -0.00059 0.01899 0.01838 1.91080 A6 1.95042 -0.00163 0.00130 -0.00335 -0.00204 1.94838 A7 1.89419 -0.00057 -0.00054 -0.00637 -0.00700 1.88719 A8 1.88842 0.00086 -0.00072 0.00030 -0.00044 1.88798 A9 1.92037 -0.00150 0.00032 -0.01251 -0.01221 1.90816 A10 1.92037 -0.00150 0.00032 -0.01251 -0.01221 1.90816 A11 1.88842 0.00086 -0.00072 0.00030 -0.00044 1.88798 A12 1.95042 -0.00163 0.00130 -0.00335 -0.00204 1.94838 A13 1.89419 -0.00057 -0.00054 -0.00637 -0.00700 1.88719 A14 1.89242 0.00257 -0.00059 0.01899 0.01838 1.91080 A15 1.91735 0.00026 0.00022 0.00263 0.00285 1.92020 A16 2.04616 -0.00333 -0.00157 -0.01805 -0.01963 2.02652 A17 2.14870 0.00312 0.00177 0.01508 0.01684 2.16554 A18 2.08800 0.00021 -0.00021 0.00316 0.00294 2.09094 A19 2.11053 0.00226 0.00053 0.01303 0.01355 2.12408 A20 2.11772 0.00135 0.00076 0.00843 0.00918 2.12690 A21 2.05493 -0.00361 -0.00129 -0.02148 -0.02277 2.03216 A22 2.11772 0.00135 0.00076 0.00843 0.00918 2.12690 A23 2.11053 0.00226 0.00053 0.01303 0.01355 2.12408 A24 2.05493 -0.00361 -0.00129 -0.02148 -0.02277 2.03216 D1 0.58043 0.00029 0.00185 0.11438 0.11623 0.69666 D2 2.64785 0.00127 0.00097 0.11942 0.12043 2.76828 D3 -1.51580 0.00009 0.00179 0.11440 0.11620 -1.39960 D4 -2.58880 0.00044 0.00095 0.12259 0.12352 -2.46528 D5 -0.52138 0.00142 0.00007 0.12763 0.12771 -0.39367 D6 1.59815 0.00024 0.00089 0.12262 0.12349 1.72164 D7 -3.13166 0.00001 0.00032 0.00320 0.00354 -3.12812 D8 0.00764 -0.00026 0.00025 -0.00501 -0.00474 0.00291 D9 0.03820 -0.00010 0.00125 -0.00489 -0.00367 0.03454 D10 -3.10568 -0.00037 0.00117 -0.01310 -0.01195 -3.11763 D11 -3.11714 0.00036 0.00080 0.01606 0.01684 -3.10030 D12 -1.05036 -0.00067 -0.00010 0.00140 0.00131 -1.04905 D13 1.06275 -0.00079 0.00051 0.00279 0.00329 1.06604 D14 1.05294 0.00048 0.00019 0.01467 0.01486 1.06780 D15 3.11971 -0.00055 -0.00071 0.00001 -0.00066 3.11905 D16 -1.05036 -0.00067 -0.00010 0.00140 0.00131 -1.04905 D17 -1.01384 0.00151 0.00109 0.02933 0.03039 -0.98345 D18 1.05294 0.00048 0.00019 0.01467 0.01486 1.06780 D19 -3.11714 0.00036 0.00080 0.01606 0.01684 -3.10030 D20 -1.51580 0.00009 0.00179 0.11440 0.11620 -1.39960 D21 1.59815 0.00024 0.00089 0.12262 0.12349 1.72164 D22 2.64785 0.00127 0.00097 0.11942 0.12043 2.76828 D23 -0.52138 0.00142 0.00007 0.12763 0.12771 -0.39367 D24 0.58043 0.00029 0.00185 0.11438 0.11623 0.69666 D25 -2.58880 0.00044 0.00095 0.12259 0.12352 -2.46528 D26 -3.10568 -0.00037 0.00117 -0.01310 -0.01195 -3.11763 D27 0.03820 -0.00010 0.00125 -0.00489 -0.00367 0.03454 D28 0.00764 -0.00026 0.00025 -0.00501 -0.00474 0.00291 D29 -3.13166 0.00001 0.00032 0.00320 0.00354 -3.12812 Item Value Threshold Converged? Maximum Force 0.005190 0.000450 NO RMS Force 0.001775 0.000300 NO Maximum Displacement 0.272036 0.001800 NO RMS Displacement 0.078531 0.001200 NO Predicted change in Energy=-1.223155D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.997360 1.595906 1.180297 2 1 0 -2.375013 1.046300 2.023642 3 6 0 -1.645882 0.778181 -0.044907 4 1 0 -2.386280 0.000108 -0.197011 5 1 0 -1.645465 1.419714 -0.920336 6 6 0 -0.254712 0.101963 0.097652 7 1 0 -0.022680 -0.438242 -0.814642 8 1 0 0.488678 0.881340 0.226753 9 6 0 -0.215398 -0.851839 1.273259 10 1 0 -0.073191 -0.404866 2.240685 11 6 0 -1.845592 2.899392 1.264548 12 6 0 -0.364780 -2.154285 1.170650 13 1 0 -1.482121 3.480551 0.436289 14 1 0 -2.086485 3.441229 2.159266 15 1 0 -0.352125 -2.795613 2.031275 16 1 0 -0.496666 -2.634492 0.217824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075137 0.000000 3 C 1.514377 2.209619 0.000000 4 H 2.143551 2.454780 1.084769 0.000000 5 H 2.137179 3.055926 1.085330 1.757068 0.000000 6 C 2.537875 3.016105 1.553366 2.154248 2.169553 7 H 3.466541 3.974065 2.169553 2.481980 2.469131 8 H 2.756853 3.384782 2.154248 3.036697 2.481980 9 C 3.029107 2.971522 2.537875 2.756853 3.466541 10 H 2.971522 2.729720 3.016105 3.384782 3.974065 11 C 1.314993 2.071343 2.500819 3.291557 2.646359 12 C 4.090152 3.874580 3.423179 3.255513 4.334264 13 H 2.090671 3.040152 2.749758 3.651309 2.472683 14 H 2.090823 2.416056 3.484872 4.181296 3.710117 15 H 4.766173 4.341938 4.330859 4.113284 5.306008 16 H 4.590719 4.509700 3.610548 3.268615 4.364829 6 7 8 9 10 6 C 0.000000 7 H 1.085330 0.000000 8 H 1.084769 1.757068 0.000000 9 C 1.514377 2.137179 2.143551 0.000000 10 H 2.209619 3.055926 2.454780 1.075137 0.000000 11 C 3.423179 4.334264 3.255513 4.090152 3.874580 12 C 2.500819 2.646359 3.291557 1.314993 2.071343 13 H 3.610548 4.364829 3.268615 4.590720 4.509700 14 H 4.330859 5.306008 4.113284 4.766173 4.341939 15 H 3.484872 3.710117 4.181296 2.090823 2.416056 16 H 2.749758 2.472683 3.651309 2.090671 3.040152 11 12 13 14 15 11 C 0.000000 12 C 5.266998 0.000000 13 H 1.075114 5.791296 0.000000 14 H 1.073377 5.937289 1.826323 0.000000 15 H 5.937289 1.073377 6.573515 6.474766 0.000000 16 H 5.791296 1.075114 6.197789 6.573515 1.826323 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.464188 -0.425501 0.387331 2 1 0 1.094620 -1.339949 0.815261 3 6 0 0.568028 0.786920 0.529699 4 1 0 0.112604 0.798537 1.514167 5 1 0 1.160543 1.689729 0.421058 6 6 0 -0.568028 0.786921 -0.529699 7 1 0 -1.160543 1.689729 -0.421058 8 1 0 -0.112604 0.798537 -1.514167 9 6 0 -1.464188 -0.425501 -0.387331 10 1 0 -1.094620 -1.339948 -0.815261 11 6 0 2.623080 -0.416230 -0.234033 12 6 0 -2.623080 -0.416230 0.234033 13 1 0 3.027279 0.483227 -0.662368 14 1 0 3.220250 -1.302686 -0.332622 15 1 0 -3.220250 -1.302686 0.332622 16 1 0 -3.027279 0.483227 0.662368 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8743173 1.7551906 1.6472251 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 217.6714671450 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) = -231.691020791 A.U. after 12 cycles Convg = 0.8859D-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 -0.000167498 -0.002376205 -0.001825942 2 1 0.000645956 -0.000272321 0.000418046 3 6 -0.001072977 0.001118803 0.001066026 4 1 -0.000277476 0.000684621 -0.000087911 5 1 0.000697281 -0.000605041 0.000251040 6 6 0.000781851 -0.001245726 0.001173170 7 1 -0.000746905 0.000583410 0.000130617 8 1 0.000300580 -0.000674547 -0.000089793 9 6 0.000593054 0.002561729 -0.001447165 10 1 -0.000735042 0.000233484 0.000267150 11 6 -0.000735982 0.001664660 -0.000137853 12 6 0.000770749 -0.001649489 -0.000129778 13 1 0.000117963 0.000259552 0.000348098 14 1 0.000171828 0.000255197 -0.000070895 15 1 -0.000144352 -0.000243231 -0.000140262 16 1 -0.000199031 -0.000294895 0.000275452 ------------------------------------------------------------------- Cartesian Forces: Max 0.002561729 RMS 0.000873610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002117769 RMS 0.000559600 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= 1.04D+00 RLast= 4.28D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00206 0.00237 0.00237 0.01256 0.01274 Eigenvalues --- 0.02681 0.02682 0.02700 0.02724 0.04081 Eigenvalues --- 0.04090 0.05308 0.05373 0.08993 0.09196 Eigenvalues --- 0.12538 0.12641 0.14887 0.15998 0.16000 Eigenvalues --- 0.16000 0.16012 0.16029 0.20569 0.21979 Eigenvalues --- 0.22001 0.23559 0.27379 0.28519 0.29679 Eigenvalues --- 0.37155 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37356 0.37587 Eigenvalues --- 0.53930 0.619831000.000001000.000001000.00000 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=-4.54397882D-04. Quartic linear search produced a step of 0.59136. Iteration 1 RMS(Cart)= 0.10807259 RMS(Int)= 0.00431481 Iteration 2 RMS(Cart)= 0.00674659 RMS(Int)= 0.00002105 Iteration 3 RMS(Cart)= 0.00001622 RMS(Int)= 0.00001861 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001861 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03172 0.00024 0.00259 -0.00121 0.00138 2.03309 R2 2.86176 -0.00129 -0.00802 -0.00094 -0.00896 2.85280 R3 2.48498 0.00212 0.00109 0.00125 0.00234 2.48732 R4 2.04992 -0.00029 0.00202 -0.00194 0.00009 2.05000 R5 2.05098 -0.00056 0.00199 -0.00297 -0.00097 2.05000 R6 2.93544 0.00088 -0.00296 0.00894 0.00598 2.94142 R7 2.05098 -0.00056 0.00199 -0.00297 -0.00097 2.05000 R8 2.04992 -0.00029 0.00202 -0.00194 0.00009 2.05000 R9 2.86176 -0.00129 -0.00802 -0.00094 -0.00896 2.85280 R10 2.03172 0.00024 0.00259 -0.00121 0.00138 2.03309 R11 2.48498 0.00212 0.00109 0.00125 0.00234 2.48732 R12 2.03167 -0.00009 0.00196 -0.00192 0.00005 2.03172 R13 2.02839 0.00003 0.00062 -0.00020 0.00041 2.02880 R14 2.02839 0.00003 0.00062 -0.00020 0.00041 2.02880 R15 2.03167 -0.00009 0.00196 -0.00192 0.00005 2.03172 A1 2.02652 -0.00037 -0.01161 0.00603 -0.00560 2.02093 A2 2.09094 -0.00023 0.00174 -0.00341 -0.00169 2.08925 A3 2.16554 0.00059 0.00996 -0.00282 0.00713 2.17267 A4 1.92020 -0.00051 0.00168 -0.00511 -0.00345 1.91675 A5 1.91080 0.00014 0.01087 -0.00803 0.00285 1.91365 A6 1.94838 0.00083 -0.00121 0.00959 0.00839 1.95677 A7 1.88719 0.00007 -0.00414 0.00110 -0.00310 1.88409 A8 1.88798 0.00013 -0.00026 0.00248 0.00220 1.89019 A9 1.90816 -0.00069 -0.00722 -0.00011 -0.00734 1.90082 A10 1.90816 -0.00069 -0.00722 -0.00011 -0.00734 1.90082 A11 1.88798 0.00013 -0.00026 0.00248 0.00220 1.89019 A12 1.94838 0.00083 -0.00121 0.00959 0.00839 1.95677 A13 1.88719 0.00007 -0.00414 0.00110 -0.00310 1.88409 A14 1.91080 0.00014 0.01087 -0.00803 0.00285 1.91365 A15 1.92020 -0.00051 0.00168 -0.00511 -0.00345 1.91675 A16 2.02652 -0.00037 -0.01161 0.00603 -0.00560 2.02093 A17 2.16554 0.00059 0.00996 -0.00282 0.00713 2.17267 A18 2.09094 -0.00023 0.00174 -0.00341 -0.00169 2.08925 A19 2.12408 0.00034 0.00801 -0.00361 0.00437 2.12845 A20 2.12690 0.00013 0.00543 -0.00280 0.00259 2.12949 A21 2.03216 -0.00047 -0.01347 0.00658 -0.00692 2.02524 A22 2.12690 0.00013 0.00543 -0.00280 0.00259 2.12949 A23 2.12408 0.00034 0.00801 -0.00361 0.00437 2.12845 A24 2.03216 -0.00047 -0.01347 0.00658 -0.00692 2.02524 D1 0.69666 0.00059 0.06873 0.09854 0.16727 0.86393 D2 2.76828 0.00046 0.07122 0.09191 0.16313 2.93141 D3 -1.39960 0.00023 0.06872 0.09260 0.16134 -1.23826 D4 -2.46528 0.00054 0.07304 0.08676 0.15978 -2.30550 D5 -0.39367 0.00041 0.07552 0.08013 0.15565 -0.23802 D6 1.72164 0.00017 0.07303 0.08082 0.15385 1.87549 D7 -3.12812 -0.00019 0.00209 -0.01434 -0.01224 -3.14036 D8 0.00291 0.00006 -0.00280 0.00498 0.00219 0.00510 D9 0.03454 -0.00014 -0.00217 -0.00226 -0.00444 0.03009 D10 -3.11763 0.00012 -0.00707 0.01707 0.00999 -3.10764 D11 -3.10030 0.00011 0.00996 0.01344 0.02339 -3.07691 D12 -1.04905 -0.00011 0.00078 0.01610 0.01690 -1.03215 D13 1.06604 -0.00014 0.00194 0.01737 0.01935 1.08538 D14 1.06780 0.00014 0.00879 0.01217 0.02094 1.08874 D15 3.11905 -0.00008 -0.00039 0.01483 0.01445 3.13350 D16 -1.04905 -0.00011 0.00078 0.01610 0.01690 -1.03215 D17 -0.98345 0.00036 0.01797 0.00951 0.02744 -0.95601 D18 1.06780 0.00014 0.00879 0.01217 0.02094 1.08874 D19 -3.10030 0.00011 0.00996 0.01344 0.02339 -3.07691 D20 -1.39960 0.00023 0.06872 0.09260 0.16133 -1.23826 D21 1.72164 0.00017 0.07303 0.08082 0.15385 1.87549 D22 2.76828 0.00046 0.07122 0.09191 0.16313 2.93141 D23 -0.39367 0.00041 0.07552 0.08013 0.15565 -0.23802 D24 0.69666 0.00059 0.06873 0.09854 0.16726 0.86393 D25 -2.46528 0.00054 0.07304 0.08676 0.15978 -2.30550 D26 -3.11763 0.00012 -0.00707 0.01707 0.00999 -3.10764 D27 0.03454 -0.00014 -0.00217 -0.00226 -0.00444 0.03009 D28 0.00291 0.00006 -0.00280 0.00498 0.00219 0.00510 D29 -3.12812 -0.00019 0.00209 -0.01434 -0.01224 -3.14035 Item Value Threshold Converged? Maximum Force 0.002118 0.000450 NO RMS Force 0.000560 0.000300 NO Maximum Displacement 0.353843 0.001800 NO RMS Displacement 0.106415 0.001200 NO Predicted change in Energy=-5.279147D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.944082 1.649747 1.199348 2 1 0 -2.198245 1.103989 2.090998 3 6 0 -1.633004 0.811912 -0.017312 4 1 0 -2.413890 0.073499 -0.164911 5 1 0 -1.600862 1.445052 -0.897609 6 6 0 -0.273710 0.065564 0.117127 7 1 0 -0.071232 -0.465302 -0.806997 8 1 0 0.508249 0.804445 0.256470 9 6 0 -0.270989 -0.906688 1.271994 10 1 0 -0.260437 -0.467123 2.253911 11 6 0 -1.891948 2.964543 1.231960 12 6 0 -0.310712 -2.216073 1.143925 13 1 0 -1.643002 3.545821 0.362441 14 1 0 -2.091941 3.519947 2.128698 15 1 0 -0.337919 -2.870517 1.994555 16 1 0 -0.321349 -2.693469 0.180648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075867 0.000000 3 C 1.509636 2.202221 0.000000 4 H 2.136932 2.489485 1.084814 0.000000 5 H 2.134697 3.066751 1.084814 1.754713 0.000000 6 C 2.543812 2.945900 1.556530 2.158698 2.166566 7 H 3.465028 3.922402 2.166566 2.488097 2.448965 8 H 2.759979 3.283341 2.158698 3.041503 2.488097 9 C 3.056121 2.903085 2.543812 2.759979 3.465028 10 H 2.903085 2.500007 2.945900 3.283341 3.922402 11 C 1.316234 2.072058 2.502310 3.252969 2.632233 12 C 4.197087 3.934787 3.502231 3.373210 4.385908 13 H 2.094316 3.042819 2.760176 3.595746 2.450048 14 H 2.093610 2.418589 3.485604 4.152384 3.702010 15 H 4.862602 4.389398 4.391485 4.200021 5.346380 16 H 4.747056 4.646813 3.747976 3.486295 4.463984 6 7 8 9 10 6 C 0.000000 7 H 1.084814 0.000000 8 H 1.084814 1.754713 0.000000 9 C 1.509636 2.134697 2.136932 0.000000 10 H 2.202221 3.066751 2.489485 1.075867 0.000000 11 C 3.502231 4.385908 3.373210 4.197086 3.934787 12 C 2.502310 2.632233 3.252969 1.316234 2.072058 13 H 3.747976 4.463984 3.486294 4.747056 4.646812 14 H 4.391484 5.346380 4.200020 4.862602 4.389398 15 H 3.485604 3.702010 4.152384 2.093610 2.418589 16 H 2.760176 2.450048 3.595746 2.094316 3.042819 11 12 13 14 15 11 C 0.000000 12 C 5.417273 0.000000 13 H 1.075138 5.965328 0.000000 14 H 1.073596 6.086418 1.822602 0.000000 15 H 6.086418 1.073596 6.748069 6.628168 0.000000 16 H 5.965328 1.075138 6.380326 6.748069 1.822602 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.494161 -0.433874 -0.320082 2 1 0 -1.082610 -1.380034 -0.624871 3 6 0 -0.593560 0.763759 -0.503371 4 1 0 -0.187187 0.767928 -1.509187 5 1 0 -1.167023 1.675000 -0.370696 6 6 0 0.593560 0.763759 0.503371 7 1 0 1.167023 1.675000 0.370697 8 1 0 0.187187 0.767927 1.509187 9 6 0 1.494161 -0.433874 0.320082 10 1 0 1.082610 -1.380034 0.624871 11 6 0 -2.701016 -0.385668 0.203030 12 6 0 2.701016 -0.385668 -0.203030 13 1 0 -3.147692 0.539903 0.518818 14 1 0 -3.296293 -1.268097 0.342936 15 1 0 3.296294 -1.268097 -0.342935 16 1 0 3.147693 0.539903 -0.518817 --------------------------------------------------------------------- Rotational constants (GHZ): 9.6207886 1.6837998 1.5753744 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 216.8025637013 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) = -231.691471944 A.U. after 12 cycles Convg = 0.7856D-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 0.001182068 -0.000157323 0.000364312 2 1 -0.000377073 0.000537533 -0.000040539 3 6 -0.000152070 -0.000121448 -0.000294272 4 1 -0.000059725 -0.000261875 -0.000131926 5 1 0.000203616 -0.000024420 0.000212972 6 6 0.000220244 0.000151192 -0.000230389 7 1 -0.000251517 0.000003544 0.000155381 8 1 0.000087594 0.000274016 -0.000082387 9 6 -0.001237956 0.000132923 0.000066091 10 1 0.000382645 -0.000535092 -0.000002549 11 6 0.000285141 0.000795644 0.000005226 12 6 -0.000265441 -0.000787093 -0.000156082 13 1 -0.000054034 -0.000450115 -0.000065831 14 1 -0.000595126 -0.000375933 0.000003034 15 1 0.000569149 0.000364631 0.000196399 16 1 0.000062486 0.000453816 0.000000559 ------------------------------------------------------------------- Cartesian Forces: Max 0.001237956 RMS 0.000393094 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000827836 RMS 0.000331650 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 Trust test= 8.55D-01 RLast= 5.60D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00193 0.00237 0.00257 0.01258 0.01418 Eigenvalues --- 0.02681 0.02681 0.02694 0.02903 0.04027 Eigenvalues --- 0.04064 0.05284 0.05364 0.09068 0.09263 Eigenvalues --- 0.12694 0.12696 0.15209 0.15996 0.16000 Eigenvalues --- 0.16000 0.16011 0.16063 0.20483 0.21983 Eigenvalues --- 0.22001 0.23526 0.27485 0.28519 0.29661 Eigenvalues --- 0.37155 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37239 0.37374 0.37555 Eigenvalues --- 0.53930 0.618941000.000001000.000001000.00000 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=-1.73185728D-04. Quartic linear search produced a step of -0.00487. Iteration 1 RMS(Cart)= 0.04516314 RMS(Int)= 0.00046035 Iteration 2 RMS(Cart)= 0.00103096 RMS(Int)= 0.00005342 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00005342 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03309 -0.00022 -0.00001 -0.00039 -0.00040 2.03269 R2 2.85280 0.00032 0.00004 -0.00029 -0.00025 2.85255 R3 2.48732 -0.00005 -0.00001 0.00005 0.00004 2.48736 R4 2.05000 0.00024 0.00000 0.00067 0.00067 2.05067 R5 2.05000 -0.00018 0.00000 -0.00061 -0.00060 2.04940 R6 2.94142 -0.00041 -0.00003 -0.00027 -0.00030 2.94112 R7 2.05000 -0.00018 0.00000 -0.00061 -0.00060 2.04940 R8 2.05000 0.00024 0.00000 0.00067 0.00067 2.05067 R9 2.85280 0.00032 0.00004 -0.00029 -0.00025 2.85255 R10 2.03309 -0.00022 -0.00001 -0.00039 -0.00040 2.03269 R11 2.48732 -0.00005 -0.00001 0.00005 0.00004 2.48736 R12 2.03172 -0.00020 0.00000 -0.00055 -0.00056 2.03116 R13 2.02880 -0.00008 0.00000 -0.00014 -0.00015 2.02866 R14 2.02880 -0.00008 0.00000 -0.00014 -0.00015 2.02866 R15 2.03172 -0.00020 0.00000 -0.00055 -0.00056 2.03116 A1 2.02093 0.00061 0.00003 0.00299 0.00285 2.02377 A2 2.08925 -0.00038 0.00001 -0.00249 -0.00265 2.08660 A3 2.17267 -0.00022 -0.00003 0.00032 0.00012 2.17279 A4 1.91675 0.00002 0.00002 0.00267 0.00267 1.91943 A5 1.91365 -0.00038 -0.00001 -0.00354 -0.00355 1.91011 A6 1.95677 0.00083 -0.00004 0.00538 0.00533 1.96210 A7 1.88409 0.00018 0.00002 -0.00023 -0.00022 1.88387 A8 1.89019 -0.00032 -0.00001 0.00018 0.00015 1.89034 A9 1.90082 -0.00034 0.00004 -0.00465 -0.00461 1.89621 A10 1.90082 -0.00034 0.00004 -0.00465 -0.00461 1.89621 A11 1.89019 -0.00032 -0.00001 0.00018 0.00015 1.89034 A12 1.95677 0.00083 -0.00004 0.00538 0.00533 1.96210 A13 1.88409 0.00018 0.00002 -0.00023 -0.00022 1.88387 A14 1.91365 -0.00038 -0.00001 -0.00354 -0.00355 1.91011 A15 1.91675 0.00002 0.00002 0.00267 0.00267 1.91943 A16 2.02093 0.00061 0.00003 0.00299 0.00285 2.02377 A17 2.17267 -0.00022 -0.00003 0.00032 0.00012 2.17279 A18 2.08925 -0.00038 0.00001 -0.00249 -0.00265 2.08660 A19 2.12845 -0.00027 -0.00002 -0.00105 -0.00111 2.12734 A20 2.12949 -0.00029 -0.00001 -0.00139 -0.00144 2.12805 A21 2.02524 0.00056 0.00003 0.00249 0.00249 2.02773 A22 2.12949 -0.00029 -0.00001 -0.00139 -0.00144 2.12805 A23 2.12845 -0.00027 -0.00002 -0.00105 -0.00111 2.12734 A24 2.02524 0.00056 0.00003 0.00249 0.00249 2.02773 D1 0.86393 -0.00017 -0.00081 0.01675 0.01593 0.87985 D2 2.93141 -0.00017 -0.00079 0.01594 0.01512 2.94653 D3 -1.23826 -0.00032 -0.00078 0.01116 0.01035 -1.22791 D4 -2.30550 0.00030 -0.00078 0.05115 0.05040 -2.25510 D5 -0.23802 0.00029 -0.00076 0.05033 0.04959 -0.18843 D6 1.87549 0.00014 -0.00075 0.04556 0.04482 1.92032 D7 -3.14036 0.00029 0.00006 0.01822 0.01825 -3.12210 D8 0.00510 -0.00023 -0.00001 0.00169 0.00164 0.00674 D9 0.03009 -0.00021 0.00002 -0.01751 -0.01746 0.01263 D10 -3.10764 -0.00073 -0.00005 -0.03405 -0.03407 3.14148 D11 -3.07691 0.00023 -0.00011 0.03425 0.03414 -3.04277 D12 -1.03215 0.00008 -0.00008 0.03153 0.03145 -1.00070 D13 1.08538 0.00041 -0.00009 0.03841 0.03832 1.12370 D14 1.08874 -0.00010 -0.00010 0.02737 0.02727 1.11601 D15 3.13350 -0.00025 -0.00007 0.02465 0.02458 -3.12511 D16 -1.03215 0.00008 -0.00008 0.03153 0.03145 -1.00070 D17 -0.95601 0.00005 -0.00013 0.03009 0.02995 -0.92606 D18 1.08874 -0.00010 -0.00010 0.02737 0.02727 1.11601 D19 -3.07691 0.00023 -0.00011 0.03425 0.03414 -3.04277 D20 -1.23826 -0.00032 -0.00078 0.01116 0.01035 -1.22791 D21 1.87549 0.00014 -0.00075 0.04556 0.04482 1.92032 D22 2.93141 -0.00017 -0.00079 0.01594 0.01512 2.94653 D23 -0.23802 0.00029 -0.00076 0.05033 0.04959 -0.18843 D24 0.86393 -0.00017 -0.00081 0.01675 0.01593 0.87986 D25 -2.30550 0.00030 -0.00078 0.05115 0.05040 -2.25510 D26 -3.10764 -0.00073 -0.00005 -0.03405 -0.03407 3.14148 D27 0.03009 -0.00021 0.00002 -0.01751 -0.01746 0.01263 D28 0.00510 -0.00023 -0.00001 0.00169 0.00164 0.00674 D29 -3.14035 0.00029 0.00006 0.01822 0.01825 -3.12210 Item Value Threshold Converged? Maximum Force 0.000828 0.000450 NO RMS Force 0.000332 0.000300 NO Maximum Displacement 0.106464 0.001800 NO RMS Displacement 0.044550 0.001200 NO Predicted change in Energy=-8.918053D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.923970 1.682475 1.210929 2 1 0 -2.170237 1.158153 2.117280 3 6 0 -1.630981 0.819737 0.007416 4 1 0 -2.423799 0.091321 -0.128381 5 1 0 -1.592083 1.440607 -0.880919 6 6 0 -0.281856 0.055070 0.139494 7 1 0 -0.084039 -0.462613 -0.792709 8 1 0 0.508776 0.782533 0.292104 9 6 0 -0.292914 -0.940206 1.274354 10 1 0 -0.293433 -0.523462 2.265998 11 6 0 -1.901869 2.998539 1.207777 12 6 0 -0.294464 -2.247311 1.119447 13 1 0 -1.678074 3.560528 0.319310 14 1 0 -2.117507 3.572092 2.089242 15 1 0 -0.302390 -2.918319 1.957378 16 1 0 -0.276232 -2.703798 0.146525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075655 0.000000 3 C 1.509505 2.203826 0.000000 4 H 2.139008 2.499084 1.085169 0.000000 5 H 2.131778 3.066470 1.084496 1.754605 0.000000 6 C 2.548129 2.948629 1.556374 2.158933 2.162788 7 H 3.464292 3.930285 2.162788 2.494524 2.429861 8 H 2.751797 3.263353 2.158933 3.042134 2.494524 9 C 3.089147 2.939044 2.548129 2.751798 3.464292 10 H 2.939044 2.524349 2.948629 3.263353 3.930285 11 C 1.316253 2.070323 2.502284 3.241859 2.624075 12 C 4.255218 4.013899 3.525575 3.400051 4.391585 13 H 2.093450 3.040777 2.758882 3.576581 2.437623 14 H 2.092735 2.414677 3.485135 4.138531 3.693392 15 H 4.934979 4.486875 4.420472 4.231867 5.359055 16 H 4.804934 4.731363 3.777565 3.535577 4.468019 6 7 8 9 10 6 C 0.000000 7 H 1.084496 0.000000 8 H 1.085169 1.754605 0.000000 9 C 1.509505 2.131778 2.139008 0.000000 10 H 2.203826 3.066470 2.499084 1.075655 0.000000 11 C 3.525575 4.391586 3.400051 4.255218 4.013899 12 C 2.502284 2.624075 3.241859 1.316253 2.070323 13 H 3.777565 4.468020 3.535578 4.804934 4.731363 14 H 4.420472 5.359056 4.231868 4.934979 4.486875 15 H 3.485135 3.693392 4.138531 2.092735 2.414677 16 H 2.758882 2.437623 3.576581 2.093450 3.040777 11 12 13 14 15 11 C 0.000000 12 C 5.487303 0.000000 13 H 1.074844 6.023753 0.000000 14 H 1.073519 6.174904 1.823703 0.000000 15 H 6.174904 1.073519 6.822846 6.740732 0.000000 16 H 6.023752 1.074844 6.421588 6.822846 1.823703 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.516736 -0.439556 0.291924 2 1 0 1.121682 -1.398052 0.578718 3 6 0 0.599040 0.741334 0.496715 4 1 0 0.203878 0.732843 1.507342 5 1 0 1.158900 1.660714 0.364701 6 6 0 -0.599040 0.741334 -0.496715 7 1 0 -1.158900 1.660714 -0.364700 8 1 0 -0.203878 0.732844 -1.507342 9 6 0 -1.516736 -0.439556 -0.291924 10 1 0 -1.121682 -1.398052 -0.578718 11 6 0 2.736650 -0.359735 -0.195887 12 6 0 -2.736650 -0.359735 0.195887 13 1 0 3.175042 0.580275 -0.477813 14 1 0 3.354740 -1.228038 -0.324174 15 1 0 -3.354739 -1.228038 0.324175 16 1 0 -3.175042 0.580275 0.477814 --------------------------------------------------------------------- Rotational constants (GHZ): 10.0497362 1.6462940 1.5448150 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 216.3314906958 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) = -231.691500988 A.U. after 12 cycles Convg = 0.7172D-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 -0.001514670 -0.000439876 -0.000119469 2 1 0.000546612 0.000066594 0.000297615 3 6 0.001305036 0.000091473 -0.000221718 4 1 -0.000057828 0.000071748 0.000204252 5 1 -0.000119668 0.000131567 -0.000075299 6 6 -0.001203895 -0.000047406 -0.000555829 7 1 0.000136805 -0.000124104 -0.000056443 8 1 0.000004879 -0.000094822 0.000202955 9 6 0.001488478 0.000428498 0.000320243 10 1 -0.000603364 -0.000091348 0.000139132 11 6 -0.000361224 0.000423386 -0.000181321 12 6 0.000401529 -0.000405791 -0.000129135 13 1 0.000276975 -0.000147942 0.000006450 14 1 0.000361678 -0.000198862 0.000146202 15 1 -0.000389797 0.000186589 0.000070335 16 1 -0.000271547 0.000150295 -0.000047971 ------------------------------------------------------------------- Cartesian Forces: Max 0.001514670 RMS 0.000473229 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000567095 RMS 0.000201431 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= 3.26D-01 RLast= 1.67D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00205 0.00237 0.00257 0.01254 0.01799 Eigenvalues --- 0.02650 0.02681 0.02682 0.03445 0.03997 Eigenvalues --- 0.04650 0.05317 0.05361 0.09112 0.09464 Eigenvalues --- 0.12659 0.12728 0.14651 0.15936 0.16000 Eigenvalues --- 0.16000 0.16000 0.16018 0.20526 0.21990 Eigenvalues --- 0.22000 0.22773 0.27429 0.28519 0.29686 Eigenvalues --- 0.37153 0.37209 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37260 0.37370 0.37558 Eigenvalues --- 0.53930 0.619001000.000001000.000001000.00000 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=-1.29452040D-05. Quartic linear search produced a step of -0.39939. Iteration 1 RMS(Cart)= 0.01116587 RMS(Int)= 0.00003669 Iteration 2 RMS(Cart)= 0.00007814 RMS(Int)= 0.00001128 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001128 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03269 0.00009 0.00016 -0.00013 0.00003 2.03272 R2 2.85255 0.00008 0.00010 0.00084 0.00094 2.85349 R3 2.48736 0.00008 -0.00001 0.00020 0.00019 2.48754 R4 2.05067 -0.00003 -0.00027 0.00025 -0.00002 2.05065 R5 2.04940 0.00013 0.00024 -0.00003 0.00021 2.04961 R6 2.94112 -0.00038 0.00012 -0.00176 -0.00164 2.93948 R7 2.04940 0.00013 0.00024 -0.00003 0.00021 2.04961 R8 2.05067 -0.00003 -0.00027 0.00025 -0.00002 2.05065 R9 2.85255 0.00008 0.00010 0.00084 0.00094 2.85349 R10 2.03269 0.00009 0.00016 -0.00013 0.00003 2.03272 R11 2.48736 0.00008 -0.00001 0.00020 0.00019 2.48754 R12 2.03116 -0.00003 0.00022 -0.00029 -0.00007 2.03109 R13 2.02866 -0.00006 0.00006 -0.00021 -0.00015 2.02850 R14 2.02866 -0.00006 0.00006 -0.00021 -0.00015 2.02850 R15 2.03116 -0.00003 0.00022 -0.00029 -0.00007 2.03109 A1 2.02377 0.00025 -0.00114 0.00260 0.00149 2.02526 A2 2.08660 -0.00004 0.00106 -0.00144 -0.00035 2.08625 A3 2.17279 -0.00021 -0.00005 -0.00115 -0.00117 2.17162 A4 1.91943 -0.00018 -0.00107 -0.00038 -0.00145 1.91798 A5 1.91011 0.00004 0.00142 -0.00084 0.00057 1.91068 A6 1.96210 -0.00009 -0.00213 0.00133 -0.00080 1.96130 A7 1.88387 0.00000 0.00009 0.00045 0.00054 1.88441 A8 1.89034 0.00006 -0.00006 -0.00051 -0.00057 1.88977 A9 1.89621 0.00018 0.00184 -0.00007 0.00177 1.89798 A10 1.89621 0.00018 0.00184 -0.00007 0.00177 1.89798 A11 1.89034 0.00006 -0.00006 -0.00051 -0.00057 1.88977 A12 1.96210 -0.00009 -0.00213 0.00133 -0.00080 1.96130 A13 1.88387 0.00000 0.00009 0.00045 0.00054 1.88441 A14 1.91011 0.00004 0.00142 -0.00084 0.00057 1.91068 A15 1.91943 -0.00018 -0.00107 -0.00038 -0.00145 1.91798 A16 2.02377 0.00025 -0.00114 0.00260 0.00149 2.02526 A17 2.17279 -0.00021 -0.00005 -0.00115 -0.00117 2.17162 A18 2.08660 -0.00004 0.00106 -0.00144 -0.00035 2.08625 A19 2.12734 -0.00008 0.00044 -0.00109 -0.00064 2.12670 A20 2.12805 -0.00015 0.00058 -0.00147 -0.00089 2.12716 A21 2.02773 0.00023 -0.00100 0.00259 0.00159 2.02932 A22 2.12805 -0.00015 0.00058 -0.00147 -0.00089 2.12716 A23 2.12734 -0.00008 0.00044 -0.00109 -0.00064 2.12670 A24 2.02773 0.00023 -0.00100 0.00259 0.00159 2.02932 D1 0.87985 0.00023 -0.00636 0.00866 0.00231 0.88217 D2 2.94653 0.00015 -0.00604 0.00848 0.00245 2.94898 D3 -1.22791 0.00034 -0.00413 0.00869 0.00457 -1.22334 D4 -2.25510 -0.00022 -0.02013 0.00569 -0.01445 -2.26955 D5 -0.18843 -0.00030 -0.01981 0.00551 -0.01431 -0.20273 D6 1.92032 -0.00011 -0.01790 0.00572 -0.01219 1.90812 D7 -3.12210 -0.00047 -0.00729 -0.00581 -0.01308 -3.13518 D8 0.00674 0.00010 -0.00066 -0.00308 -0.00372 0.00302 D9 0.01263 0.00000 0.00697 -0.00273 0.00423 0.01686 D10 3.14148 0.00057 0.01361 0.00000 0.01359 -3.12811 D11 -3.04277 -0.00017 -0.01363 0.00422 -0.00941 -3.05218 D12 -1.00070 -0.00004 -0.01256 0.00444 -0.00812 -1.00882 D13 1.12370 -0.00028 -0.01530 0.00447 -0.01084 1.11286 D14 1.11601 0.00008 -0.01089 0.00420 -0.00669 1.10932 D15 -3.12511 0.00021 -0.00982 0.00442 -0.00539 -3.13050 D16 -1.00070 -0.00004 -0.01256 0.00444 -0.00812 -1.00882 D17 -0.92606 -0.00005 -0.01196 0.00398 -0.00798 -0.93404 D18 1.11601 0.00008 -0.01089 0.00420 -0.00669 1.10932 D19 -3.04277 -0.00017 -0.01363 0.00422 -0.00941 -3.05218 D20 -1.22791 0.00034 -0.00413 0.00869 0.00457 -1.22334 D21 1.92032 -0.00011 -0.01790 0.00572 -0.01219 1.90812 D22 2.94653 0.00015 -0.00604 0.00848 0.00245 2.94898 D23 -0.18843 -0.00030 -0.01981 0.00551 -0.01431 -0.20273 D24 0.87986 0.00023 -0.00636 0.00866 0.00231 0.88217 D25 -2.25510 -0.00022 -0.02013 0.00569 -0.01445 -2.26955 D26 3.14148 0.00057 0.01361 0.00000 0.01359 -3.12811 D27 0.01263 0.00000 0.00697 -0.00273 0.00423 0.01686 D28 0.00674 0.00010 -0.00066 -0.00308 -0.00372 0.00302 D29 -3.12210 -0.00047 -0.00729 -0.00581 -0.01308 -3.13518 Item Value Threshold Converged? Maximum Force 0.000567 0.000450 NO RMS Force 0.000201 0.000300 YES Maximum Displacement 0.026448 0.001800 NO RMS Displacement 0.011215 0.001200 NO Predicted change in Energy=-2.939577D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.930553 1.673519 1.208140 2 1 0 -2.172655 1.145384 2.113415 3 6 0 -1.631279 0.817202 0.000967 4 1 0 -2.420444 0.085320 -0.137357 5 1 0 -1.594873 1.441540 -0.885177 6 6 0 -0.279961 0.058301 0.133658 7 1 0 -0.080243 -0.463107 -0.796192 8 1 0 0.507733 0.789542 0.283294 9 6 0 -0.285967 -0.931092 1.274348 10 1 0 -0.290295 -0.510378 2.264321 11 6 0 -1.900558 2.989520 1.212908 12 6 0 -0.297170 -2.238901 1.125044 13 1 0 -1.668925 3.554783 0.328580 14 1 0 -2.109001 3.558096 2.099216 15 1 0 -0.313359 -2.905397 1.966346 16 1 0 -0.287523 -2.698987 0.153735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075669 0.000000 3 C 1.510003 2.205273 0.000000 4 H 2.138394 2.500221 1.085157 0.000000 5 H 2.132714 3.068076 1.084608 1.755031 0.000000 6 C 2.547135 2.946774 1.555506 2.157741 2.163416 7 H 3.464992 3.928262 2.163416 2.492264 2.435099 8 H 2.753542 3.265034 2.157741 3.040904 2.492264 9 C 3.081079 2.928374 2.547135 2.753542 3.464992 10 H 2.928374 2.511494 2.946774 3.265034 3.928262 11 C 1.316351 2.070215 2.502055 3.244669 2.625195 12 C 4.240505 3.993458 3.518972 3.391748 4.389837 13 H 2.093138 3.040491 2.757371 3.580370 2.438131 14 H 2.092245 2.413594 3.484733 4.142394 3.694690 15 H 4.914943 4.459533 4.411051 4.220161 5.354374 16 H 4.788541 4.708848 3.767307 3.519439 4.464579 6 7 8 9 10 6 C 0.000000 7 H 1.084608 0.000000 8 H 1.085157 1.755031 0.000000 9 C 1.510003 2.132714 2.138394 0.000000 10 H 2.205273 3.068076 2.500221 1.075669 0.000000 11 C 3.518972 4.389837 3.391748 4.240505 3.993458 12 C 2.502055 2.625195 3.244669 1.316351 2.070215 13 H 3.767307 4.464579 3.519439 4.788541 4.708848 14 H 4.411051 5.354374 4.220161 4.914943 4.459533 15 H 3.484733 3.694690 4.142394 2.092245 2.413594 16 H 2.757371 2.438131 3.580370 2.093138 3.040491 11 12 13 14 15 11 C 0.000000 12 C 5.469457 0.000000 13 H 1.074808 6.006899 0.000000 14 H 1.073437 6.151172 1.824508 0.000000 15 H 6.151172 1.073437 6.801012 6.709599 0.000000 16 H 6.006899 1.074808 6.406908 6.801012 1.824508 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.511017 -0.438622 -0.300148 2 1 0 -1.111170 -1.395731 -0.584980 3 6 0 -0.597216 0.747060 -0.498229 4 1 0 -0.198449 0.741347 -1.507446 5 1 0 -1.161097 1.664145 -0.366443 6 6 0 0.597216 0.747060 0.498229 7 1 0 1.161097 1.664145 0.366443 8 1 0 0.198449 0.741347 1.507446 9 6 0 1.511017 -0.438622 0.300148 10 1 0 1.111170 -1.395731 0.584980 11 6 0 -2.727609 -0.365631 0.197202 12 6 0 2.727609 -0.365631 -0.197202 13 1 0 -3.165984 0.571475 0.488532 14 1 0 -3.338369 -1.238082 0.331628 15 1 0 3.338368 -1.238082 -0.331628 16 1 0 3.165984 0.571475 -0.488532 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9382206 1.6560994 1.5527756 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 216.4631071985 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) = -231.691529823 A.U. after 12 cycles Convg = 0.7056D-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 0.000025196 -0.000120851 -0.000079435 2 1 -0.000057589 -0.000017627 -0.000013012 3 6 0.000166892 -0.000056491 0.000085285 4 1 -0.000078455 0.000044345 -0.000004937 5 1 -0.000056963 0.000042836 0.000029058 6 6 -0.000183917 0.000049069 0.000045653 7 1 0.000048286 -0.000046618 0.000037672 8 1 0.000077753 -0.000044651 0.000010329 9 6 -0.000005851 0.000129281 -0.000069295 10 1 0.000058740 0.000018129 0.000004141 11 6 0.000037819 0.000117624 -0.000027191 12 6 -0.000027948 -0.000113315 -0.000048829 13 1 -0.000064017 -0.000018280 -0.000007673 14 1 0.000026891 -0.000021696 0.000016167 15 1 -0.000030429 0.000020151 0.000011085 16 1 0.000063590 0.000018092 0.000010980 ------------------------------------------------------------------- Cartesian Forces: Max 0.000183917 RMS 0.000064448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000117067 RMS 0.000038461 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 6 Trust test= 9.81D-01 RLast= 5.10D-02 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00205 0.00237 0.00256 0.01253 0.01826 Eigenvalues --- 0.02681 0.02681 0.02777 0.03485 0.04003 Eigenvalues --- 0.04702 0.05349 0.05361 0.09106 0.09169 Eigenvalues --- 0.12670 0.12722 0.14585 0.15954 0.15999 Eigenvalues --- 0.16000 0.16000 0.16041 0.20562 0.21990 Eigenvalues --- 0.22000 0.22646 0.27636 0.28519 0.29659 Eigenvalues --- 0.37144 0.37193 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37256 0.37373 0.37551 Eigenvalues --- 0.53930 0.619101000.000001000.000001000.00000 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=-1.34494639D-06. Quartic linear search produced a step of -0.02010. Iteration 1 RMS(Cart)= 0.00202935 RMS(Int)= 0.00000146 Iteration 2 RMS(Cart)= 0.00000225 RMS(Int)= 0.00000024 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03272 0.00001 0.00000 0.00003 0.00003 2.03275 R2 2.85349 -0.00012 -0.00002 -0.00034 -0.00036 2.85313 R3 2.48754 0.00008 0.00000 0.00015 0.00015 2.48769 R4 2.05065 0.00003 0.00000 0.00008 0.00008 2.05073 R5 2.04961 0.00000 0.00000 0.00001 0.00000 2.04961 R6 2.93948 -0.00001 0.00003 -0.00017 -0.00014 2.93934 R7 2.04961 0.00000 0.00000 0.00001 0.00000 2.04961 R8 2.05065 0.00003 0.00000 0.00008 0.00008 2.05073 R9 2.85349 -0.00012 -0.00002 -0.00034 -0.00036 2.85313 R10 2.03272 0.00001 0.00000 0.00003 0.00003 2.03275 R11 2.48754 0.00008 0.00000 0.00015 0.00015 2.48769 R12 2.03109 -0.00002 0.00000 -0.00005 -0.00005 2.03104 R13 2.02850 0.00000 0.00000 -0.00002 -0.00002 2.02849 R14 2.02850 0.00000 0.00000 -0.00002 -0.00002 2.02849 R15 2.03109 -0.00002 0.00000 -0.00005 -0.00005 2.03104 A1 2.02526 -0.00001 -0.00003 0.00004 0.00001 2.02527 A2 2.08625 0.00002 0.00001 0.00006 0.00006 2.08632 A3 2.17162 -0.00001 0.00002 -0.00009 -0.00007 2.17156 A4 1.91798 -0.00005 0.00003 -0.00057 -0.00054 1.91744 A5 1.91068 -0.00004 -0.00001 -0.00046 -0.00047 1.91021 A6 1.96130 0.00001 0.00002 0.00010 0.00011 1.96141 A7 1.88441 -0.00002 -0.00001 -0.00023 -0.00024 1.88418 A8 1.88977 0.00006 0.00001 0.00057 0.00058 1.89035 A9 1.89798 0.00005 -0.00004 0.00060 0.00056 1.89854 A10 1.89798 0.00005 -0.00004 0.00060 0.00056 1.89854 A11 1.88977 0.00006 0.00001 0.00057 0.00058 1.89035 A12 1.96130 0.00001 0.00002 0.00010 0.00011 1.96141 A13 1.88441 -0.00002 -0.00001 -0.00023 -0.00024 1.88418 A14 1.91068 -0.00004 -0.00001 -0.00046 -0.00047 1.91021 A15 1.91798 -0.00005 0.00003 -0.00057 -0.00054 1.91744 A16 2.02526 -0.00001 -0.00003 0.00004 0.00001 2.02527 A17 2.17162 -0.00001 0.00002 -0.00009 -0.00007 2.17156 A18 2.08625 0.00002 0.00001 0.00006 0.00006 2.08632 A19 2.12670 0.00000 0.00001 -0.00006 -0.00005 2.12665 A20 2.12716 -0.00002 0.00002 -0.00021 -0.00019 2.12697 A21 2.02932 0.00002 -0.00003 0.00026 0.00023 2.02955 A22 2.12716 -0.00002 0.00002 -0.00021 -0.00019 2.12697 A23 2.12670 0.00000 0.00001 -0.00006 -0.00005 2.12665 A24 2.02932 0.00002 -0.00003 0.00026 0.00023 2.02955 D1 0.88217 0.00004 -0.00005 0.00168 0.00163 0.88380 D2 2.94898 -0.00004 -0.00005 0.00078 0.00074 2.94972 D3 -1.22334 0.00000 -0.00009 0.00129 0.00120 -1.22215 D4 -2.26955 0.00005 0.00029 0.00211 0.00240 -2.26715 D5 -0.20273 -0.00003 0.00029 0.00122 0.00150 -0.20123 D6 1.90812 0.00001 0.00025 0.00172 0.00196 1.91009 D7 -3.13518 0.00006 0.00026 0.00190 0.00216 -3.13302 D8 0.00302 0.00003 0.00007 0.00127 0.00135 0.00437 D9 0.01686 0.00005 -0.00009 0.00146 0.00137 0.01824 D10 -3.12811 0.00002 -0.00027 0.00083 0.00055 -3.12756 D11 -3.05218 -0.00003 0.00019 -0.00332 -0.00313 -3.05532 D12 -1.00882 0.00001 0.00016 -0.00295 -0.00279 -1.01161 D13 1.11286 -0.00001 0.00022 -0.00322 -0.00300 1.10987 D14 1.10932 -0.00001 0.00013 -0.00306 -0.00292 1.10640 D15 -3.13050 0.00003 0.00011 -0.00269 -0.00258 -3.13308 D16 -1.00882 0.00001 0.00016 -0.00295 -0.00279 -1.01161 D17 -0.93404 -0.00004 0.00016 -0.00343 -0.00327 -0.93731 D18 1.10932 -0.00001 0.00013 -0.00306 -0.00292 1.10640 D19 -3.05218 -0.00003 0.00019 -0.00332 -0.00313 -3.05532 D20 -1.22334 0.00000 -0.00009 0.00129 0.00120 -1.22215 D21 1.90812 0.00001 0.00025 0.00172 0.00196 1.91009 D22 2.94898 -0.00004 -0.00005 0.00078 0.00074 2.94972 D23 -0.20273 -0.00003 0.00029 0.00122 0.00150 -0.20123 D24 0.88217 0.00004 -0.00005 0.00168 0.00163 0.88380 D25 -2.26955 0.00005 0.00029 0.00211 0.00240 -2.26715 D26 -3.12811 0.00002 -0.00027 0.00083 0.00055 -3.12756 D27 0.01686 0.00005 -0.00009 0.00146 0.00137 0.01824 D28 0.00302 0.00003 0.00007 0.00127 0.00135 0.00437 D29 -3.13518 0.00006 0.00026 0.00190 0.00216 -3.13302 Item Value Threshold Converged? Maximum Force 0.000117 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.004534 0.001800 NO RMS Displacement 0.002029 0.001200 NO Predicted change in Energy=-6.845307D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.929989 1.672842 1.207989 2 1 0 -2.172173 1.143660 2.112648 3 6 0 -1.630677 0.818031 -0.000002 4 1 0 -2.420977 0.087579 -0.139735 5 1 0 -1.593558 1.443916 -0.885025 6 6 0 -0.280285 0.057594 0.132482 7 1 0 -0.081519 -0.465466 -0.796645 8 1 0 0.508887 0.787554 0.280895 9 6 0 -0.286484 -0.930394 1.274135 10 1 0 -0.290591 -0.508573 2.263653 11 6 0 -1.900755 2.988934 1.213992 12 6 0 -0.297264 -2.238442 1.126200 13 1 0 -1.670987 3.555139 0.329813 14 1 0 -2.108746 3.556364 2.101129 15 1 0 -0.314117 -2.903884 1.968311 16 1 0 -0.285839 -2.699507 0.155406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075684 0.000000 3 C 1.509812 2.205117 0.000000 4 H 2.137870 2.500088 1.085200 0.000000 5 H 2.132205 3.067734 1.084609 1.754916 0.000000 6 C 2.547011 2.946157 1.555434 2.158139 2.163769 7 H 3.465222 3.927354 2.163769 2.492079 2.437174 8 H 2.755242 3.266530 2.158139 3.041546 2.492079 9 C 3.079338 2.925855 2.547011 2.755242 3.465222 10 H 2.925855 2.508591 2.946157 3.266530 3.927354 11 C 1.316431 2.070335 2.501908 3.243620 2.624371 12 C 4.239177 3.990862 3.519708 3.394572 4.391488 13 H 2.093160 3.040546 2.757202 3.578678 2.437024 14 H 2.092202 2.413565 3.484504 4.141428 3.693909 15 H 4.912795 4.455987 4.411376 4.222744 5.355545 16 H 4.788382 4.707334 3.769060 3.523318 4.467727 6 7 8 9 10 6 C 0.000000 7 H 1.084609 0.000000 8 H 1.085200 1.754916 0.000000 9 C 1.509812 2.132205 2.137870 0.000000 10 H 2.205117 3.067734 2.500088 1.075684 0.000000 11 C 3.519708 4.391488 3.394572 4.239177 3.990862 12 C 2.501908 2.624371 3.243620 1.316431 2.070335 13 H 3.769060 4.467727 3.523318 4.788382 4.707334 14 H 4.411376 5.355545 4.222744 4.912795 4.455987 15 H 3.484504 3.693909 4.141428 2.092202 2.413565 16 H 2.757202 2.437024 3.578678 2.093160 3.040546 11 12 13 14 15 11 C 0.000000 12 C 5.468487 0.000000 13 H 1.074781 6.007239 0.000000 14 H 1.073428 6.149124 1.824608 0.000000 15 H 6.149124 1.073428 6.800350 6.706202 0.000000 16 H 6.007239 1.074781 6.408561 6.800350 1.824608 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.510204 -0.438468 -0.299773 2 1 0 -1.109429 -1.395036 -0.585170 3 6 0 -0.597805 0.748114 -0.497467 4 1 0 -0.200850 0.743730 -1.507451 5 1 0 -1.162868 1.664268 -0.364270 6 6 0 0.597805 0.748114 0.497467 7 1 0 1.162868 1.664268 0.364270 8 1 0 0.200850 0.743730 1.507451 9 6 0 1.510204 -0.438468 0.299773 10 1 0 1.109429 -1.395036 0.585170 11 6 0 -2.727125 -0.366791 0.197174 12 6 0 2.727125 -0.366791 -0.197174 13 1 0 -3.167030 0.569979 0.487173 14 1 0 -3.336647 -1.240070 0.331772 15 1 0 3.336647 -1.240070 -0.331772 16 1 0 3.167030 0.569979 -0.487173 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9310723 1.6568700 1.5530024 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 216.4732198564 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) = -231.691530262 A.U. after 8 cycles Convg = 0.5812D-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 0.000001975 0.000056739 0.000006390 2 1 0.000019150 0.000005708 -0.000000221 3 6 0.000053403 -0.000042896 0.000014133 4 1 0.000001819 -0.000020216 -0.000015098 5 1 0.000005208 -0.000010887 -0.000010682 6 6 -0.000055858 0.000041827 0.000004730 7 1 -0.000002469 0.000012080 -0.000010379 8 1 0.000001799 0.000021793 -0.000012719 9 6 -0.000002720 -0.000057063 -0.000000671 10 1 -0.000018377 -0.000005371 -0.000005729 11 6 -0.000030199 -0.000019971 0.000004501 12 6 0.000027772 0.000018909 0.000014241 13 1 0.000030629 -0.000001685 0.000010636 14 1 -0.000011401 0.000004578 -0.000002104 15 1 0.000011621 -0.000004480 0.000000377 16 1 -0.000032352 0.000000935 0.000002595 ------------------------------------------------------------------- Cartesian Forces: Max 0.000057063 RMS 0.000022357 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000075917 RMS 0.000017071 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 6 7 Trust test= 6.41D-01 RLast= 1.15D-02 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00204 0.00237 0.00278 0.01253 0.01826 Eigenvalues --- 0.02681 0.02681 0.03150 0.03677 0.04001 Eigenvalues --- 0.04695 0.05333 0.05358 0.09109 0.09166 Eigenvalues --- 0.12678 0.12724 0.14509 0.15950 0.16000 Eigenvalues --- 0.16000 0.16000 0.16041 0.20479 0.21990 Eigenvalues --- 0.22000 0.22343 0.28314 0.28519 0.30230 Eigenvalues --- 0.37063 0.37190 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37261 0.37355 0.37551 Eigenvalues --- 0.53930 0.620431000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.80967122D-08. Quartic linear search produced a step of -0.26425. Iteration 1 RMS(Cart)= 0.00083637 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03275 -0.00001 -0.00001 0.00000 -0.00001 2.03274 R2 2.85313 0.00004 0.00010 -0.00004 0.00006 2.85319 R3 2.48769 -0.00002 -0.00004 0.00003 -0.00001 2.48768 R4 2.05073 0.00001 -0.00002 0.00005 0.00003 2.05076 R5 2.04961 0.00000 0.00000 0.00001 0.00001 2.04962 R6 2.93934 -0.00008 0.00004 -0.00023 -0.00019 2.93915 R7 2.04961 0.00000 0.00000 0.00001 0.00001 2.04962 R8 2.05073 0.00001 -0.00002 0.00005 0.00003 2.05076 R9 2.85313 0.00004 0.00010 -0.00004 0.00006 2.85319 R10 2.03275 -0.00001 -0.00001 0.00000 -0.00001 2.03274 R11 2.48769 -0.00002 -0.00004 0.00003 -0.00001 2.48768 R12 2.03104 0.00000 0.00001 -0.00002 -0.00001 2.03103 R13 2.02849 0.00000 0.00000 0.00000 0.00001 2.02849 R14 2.02849 0.00000 0.00000 0.00000 0.00001 2.02849 R15 2.03104 0.00000 0.00001 -0.00002 -0.00001 2.03103 A1 2.02527 -0.00001 0.00000 -0.00004 -0.00004 2.02523 A2 2.08632 -0.00001 -0.00002 -0.00002 -0.00004 2.08628 A3 2.17156 0.00002 0.00002 0.00006 0.00008 2.17164 A4 1.91744 0.00001 0.00014 -0.00001 0.00013 1.91757 A5 1.91021 0.00000 0.00012 -0.00015 -0.00003 1.91018 A6 1.96141 0.00003 -0.00003 0.00016 0.00013 1.96154 A7 1.88418 0.00000 0.00006 -0.00014 -0.00008 1.88409 A8 1.89035 -0.00002 -0.00015 0.00013 -0.00003 1.89033 A9 1.89854 -0.00002 -0.00015 0.00002 -0.00013 1.89841 A10 1.89854 -0.00002 -0.00015 0.00002 -0.00013 1.89841 A11 1.89035 -0.00002 -0.00015 0.00013 -0.00003 1.89033 A12 1.96141 0.00003 -0.00003 0.00016 0.00013 1.96154 A13 1.88418 0.00000 0.00006 -0.00014 -0.00008 1.88409 A14 1.91021 0.00000 0.00012 -0.00015 -0.00003 1.91018 A15 1.91744 0.00001 0.00014 -0.00001 0.00013 1.91757 A16 2.02527 -0.00001 0.00000 -0.00004 -0.00004 2.02523 A17 2.17156 0.00002 0.00002 0.00006 0.00008 2.17164 A18 2.08632 -0.00001 -0.00002 -0.00002 -0.00004 2.08628 A19 2.12665 0.00000 0.00001 -0.00001 0.00001 2.12666 A20 2.12697 0.00000 0.00005 -0.00003 0.00002 2.12699 A21 2.02955 0.00000 -0.00006 0.00004 -0.00002 2.02953 A22 2.12697 0.00000 0.00005 -0.00003 0.00002 2.12699 A23 2.12665 0.00000 0.00001 -0.00001 0.00001 2.12666 A24 2.02955 0.00000 -0.00006 0.00004 -0.00002 2.02953 D1 0.88380 0.00000 -0.00043 0.00025 -0.00019 0.88361 D2 2.94972 0.00000 -0.00019 -0.00003 -0.00023 2.94949 D3 -1.22215 -0.00001 -0.00032 -0.00001 -0.00033 -1.22247 D4 -2.26715 0.00000 -0.00063 0.00041 -0.00023 -2.26738 D5 -0.20123 0.00000 -0.00040 0.00013 -0.00027 -0.20150 D6 1.91009 -0.00001 -0.00052 0.00015 -0.00037 1.90972 D7 -3.13302 -0.00003 -0.00057 -0.00012 -0.00070 -3.13372 D8 0.00437 -0.00001 -0.00036 0.00015 -0.00021 0.00416 D9 0.01824 -0.00003 -0.00036 -0.00029 -0.00065 0.01758 D10 -3.12756 -0.00001 -0.00015 -0.00002 -0.00016 -3.12772 D11 -3.05532 0.00002 0.00083 0.00039 0.00122 -3.05409 D12 -1.01161 0.00000 0.00074 0.00030 0.00104 -1.01057 D13 1.10987 0.00002 0.00079 0.00047 0.00126 1.11113 D14 1.10640 0.00000 0.00077 0.00022 0.00099 1.10739 D15 -3.13308 -0.00002 0.00068 0.00013 0.00081 -3.13227 D16 -1.01161 0.00000 0.00074 0.00030 0.00104 -1.01057 D17 -0.93731 0.00002 0.00086 0.00031 0.00118 -0.93613 D18 1.10640 0.00000 0.00077 0.00022 0.00099 1.10739 D19 -3.05532 0.00002 0.00083 0.00039 0.00122 -3.05409 D20 -1.22215 -0.00001 -0.00032 -0.00001 -0.00033 -1.22247 D21 1.91009 -0.00001 -0.00052 0.00015 -0.00037 1.90972 D22 2.94972 0.00000 -0.00019 -0.00003 -0.00023 2.94949 D23 -0.20123 0.00000 -0.00040 0.00013 -0.00027 -0.20150 D24 0.88380 0.00000 -0.00043 0.00025 -0.00019 0.88361 D25 -2.26715 0.00000 -0.00063 0.00041 -0.00023 -2.26738 D26 -3.12756 -0.00001 -0.00015 -0.00002 -0.00016 -3.12772 D27 0.01824 -0.00003 -0.00036 -0.00029 -0.00065 0.01758 D28 0.00437 -0.00001 -0.00036 0.00015 -0.00021 0.00416 D29 -3.13302 -0.00003 -0.00057 -0.00012 -0.00070 -3.13372 Item Value Threshold Converged? Maximum Force 0.000076 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.001892 0.001800 NO RMS Displacement 0.000836 0.001200 YES Predicted change in Energy=-9.402188D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.930114 1.673320 1.208072 2 1 0 -2.172277 1.144625 2.113016 3 6 0 -1.630806 0.817793 0.000548 4 1 0 -2.420957 0.087073 -0.138759 5 1 0 -1.593934 1.443161 -0.884855 6 6 0 -0.280303 0.057767 0.133069 7 1 0 -0.081210 -0.464740 -0.796303 8 1 0 0.508612 0.787949 0.281884 9 6 0 -0.286378 -0.930881 1.274194 10 1 0 -0.290569 -0.509575 2.263926 11 6 0 -1.900867 2.989409 1.213427 12 6 0 -0.297004 -2.238853 1.125634 13 1 0 -1.670505 3.555166 0.329121 14 1 0 -2.109008 3.557300 2.100238 15 1 0 -0.313624 -2.904719 1.967418 16 1 0 -0.286128 -2.699451 0.154615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075679 0.000000 3 C 1.509844 2.205115 0.000000 4 H 2.138004 2.500149 1.085218 0.000000 5 H 2.132214 3.067709 1.084612 1.754880 0.000000 6 C 2.547061 2.946357 1.555333 2.158043 2.163587 7 H 3.465150 3.927691 2.163587 2.492244 2.436444 8 H 2.754831 3.266103 2.158043 3.041470 2.492244 9 C 3.080276 2.927108 2.547061 2.754831 3.465150 10 H 2.927108 2.509975 2.946357 3.266103 3.927691 11 C 1.316425 2.070303 2.501984 3.243834 2.624478 12 C 4.240158 3.992429 3.519649 3.394082 4.391049 13 H 2.093155 3.040521 2.757308 3.579073 2.437246 14 H 2.092210 2.413538 3.484577 4.141605 3.694004 15 H 4.914071 4.457912 4.411422 4.222280 5.355251 16 H 4.788903 4.708483 3.768674 3.522538 4.466776 6 7 8 9 10 6 C 0.000000 7 H 1.084612 0.000000 8 H 1.085218 1.754880 0.000000 9 C 1.509844 2.132214 2.138004 0.000000 10 H 2.205115 3.067709 2.500149 1.075679 0.000000 11 C 3.519649 4.391049 3.394082 4.240158 3.992429 12 C 2.501984 2.624478 3.243834 1.316425 2.070303 13 H 3.768674 4.466776 3.522538 4.788903 4.708483 14 H 4.411422 5.355251 4.222280 4.914071 4.457912 15 H 3.484577 3.694004 4.141605 2.092210 2.413538 16 H 2.757308 2.437246 3.579073 2.093155 3.040521 11 12 13 14 15 11 C 0.000000 12 C 5.469443 0.000000 13 H 1.074777 6.007628 0.000000 14 H 1.073432 6.150495 1.824595 0.000000 15 H 6.150495 1.073432 6.801122 6.708110 0.000000 16 H 6.007628 1.074777 6.408368 6.801122 1.824595 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.510691 -0.438523 0.299732 2 1 0 1.110359 -1.395343 0.584890 3 6 0 0.597624 0.747556 0.497605 4 1 0 0.200350 0.742754 1.507480 5 1 0 1.162293 1.664026 0.364883 6 6 0 -0.597624 0.747556 -0.497605 7 1 0 -1.162293 1.664026 -0.364883 8 1 0 -0.200350 0.742754 -1.507480 9 6 0 -1.510691 -0.438523 -0.299732 10 1 0 -1.110359 -1.395343 -0.584890 11 6 0 2.727609 -0.366204 -0.197112 12 6 0 -2.727609 -0.366204 0.197112 13 1 0 3.166886 0.570744 -0.487474 14 1 0 3.337615 -1.239153 -0.331681 15 1 0 -3.337615 -1.239153 0.331681 16 1 0 -3.166886 0.570744 0.487474 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9372924 1.6562800 1.5526644 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 216.4665615870 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) = -231.691530353 A.U. after 13 cycles Convg = 0.5665D-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 -0.000004563 0.000015230 0.000008439 2 1 0.000000977 0.000000221 0.000003284 3 6 0.000026555 -0.000008713 -0.000002516 4 1 0.000000826 -0.000000988 -0.000000167 5 1 -0.000000888 -0.000000575 -0.000007284 6 6 -0.000025158 0.000009321 -0.000008218 7 1 0.000002707 0.000001368 -0.000006706 8 1 -0.000000770 0.000001012 -0.000000261 9 6 0.000002479 -0.000016138 0.000007577 10 1 -0.000001778 -0.000000570 0.000002881 11 6 0.000011353 -0.000014587 0.000004436 12 6 -0.000012321 0.000014166 0.000002988 13 1 -0.000002803 0.000000179 -0.000001955 14 1 -0.000005762 -0.000000564 -0.000001452 15 1 0.000005934 0.000000639 0.000000137 16 1 0.000003212 -0.000000001 -0.000001183 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026555 RMS 0.000008134 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000027336 RMS 0.000005188 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 6 7 8 Trust test= 9.71D-01 RLast= 3.72D-03 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00204 0.00237 0.00289 0.01253 0.01851 Eigenvalues --- 0.02681 0.02681 0.02968 0.04000 0.04304 Eigenvalues --- 0.04719 0.05283 0.05358 0.09091 0.09110 Eigenvalues --- 0.12677 0.12725 0.14544 0.15952 0.16000 Eigenvalues --- 0.16000 0.16000 0.16062 0.20742 0.21990 Eigenvalues --- 0.22000 0.22386 0.27130 0.28473 0.28519 Eigenvalues --- 0.37042 0.37191 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37264 0.37436 0.37590 Eigenvalues --- 0.53930 0.619611000.000001000.000001000.00000 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=-1.15800635D-08. Quartic linear search produced a step of -0.02777. Iteration 1 RMS(Cart)= 0.00012442 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03274 0.00000 0.00000 0.00000 0.00000 2.03274 R2 2.85319 0.00001 0.00000 0.00004 0.00004 2.85323 R3 2.48768 -0.00001 0.00000 -0.00003 -0.00003 2.48765 R4 2.05076 0.00000 0.00000 0.00000 0.00000 2.05077 R5 2.04962 0.00001 0.00000 0.00001 0.00001 2.04963 R6 2.93915 -0.00003 0.00001 -0.00011 -0.00011 2.93905 R7 2.04962 0.00001 0.00000 0.00001 0.00001 2.04963 R8 2.05076 0.00000 0.00000 0.00000 0.00000 2.05077 R9 2.85319 0.00001 0.00000 0.00004 0.00004 2.85323 R10 2.03274 0.00000 0.00000 0.00000 0.00000 2.03274 R11 2.48768 -0.00001 0.00000 -0.00003 -0.00003 2.48765 R12 2.03103 0.00000 0.00000 0.00000 0.00000 2.03103 R13 2.02849 0.00000 0.00000 0.00000 0.00000 2.02849 R14 2.02849 0.00000 0.00000 0.00000 0.00000 2.02849 R15 2.03103 0.00000 0.00000 0.00000 0.00000 2.03103 A1 2.02523 0.00000 0.00000 0.00001 0.00002 2.02525 A2 2.08628 0.00000 0.00000 -0.00002 -0.00001 2.08626 A3 2.17164 0.00000 0.00000 0.00000 0.00000 2.17164 A4 1.91757 0.00000 0.00000 -0.00001 -0.00002 1.91755 A5 1.91018 0.00001 0.00000 0.00005 0.00005 1.91023 A6 1.96154 -0.00001 0.00000 0.00000 0.00000 1.96154 A7 1.88409 0.00000 0.00000 -0.00002 -0.00002 1.88407 A8 1.89033 0.00000 0.00000 -0.00003 -0.00003 1.89029 A9 1.89841 0.00000 0.00000 0.00002 0.00002 1.89844 A10 1.89841 0.00000 0.00000 0.00002 0.00002 1.89844 A11 1.89033 0.00000 0.00000 -0.00003 -0.00003 1.89029 A12 1.96154 -0.00001 0.00000 0.00000 0.00000 1.96154 A13 1.88409 0.00000 0.00000 -0.00002 -0.00002 1.88407 A14 1.91018 0.00001 0.00000 0.00005 0.00005 1.91023 A15 1.91757 0.00000 0.00000 -0.00001 -0.00002 1.91755 A16 2.02523 0.00000 0.00000 0.00001 0.00002 2.02525 A17 2.17164 0.00000 0.00000 0.00000 0.00000 2.17164 A18 2.08628 0.00000 0.00000 -0.00002 -0.00001 2.08626 A19 2.12666 0.00000 0.00000 -0.00001 -0.00001 2.12665 A20 2.12699 0.00000 0.00000 -0.00001 -0.00001 2.12699 A21 2.02953 0.00000 0.00000 0.00001 0.00001 2.02954 A22 2.12699 0.00000 0.00000 -0.00001 -0.00001 2.12699 A23 2.12666 0.00000 0.00000 -0.00001 -0.00001 2.12665 A24 2.02953 0.00000 0.00000 0.00001 0.00001 2.02954 D1 0.88361 0.00000 0.00001 0.00008 0.00008 0.88369 D2 2.94949 0.00000 0.00001 0.00007 0.00008 2.94957 D3 -1.22247 0.00000 0.00001 0.00013 0.00014 -1.22233 D4 -2.26738 0.00000 0.00001 0.00006 0.00006 -2.26732 D5 -0.20150 0.00000 0.00001 0.00005 0.00006 -0.20144 D6 1.90972 0.00000 0.00001 0.00011 0.00012 1.90984 D7 -3.13372 0.00000 0.00002 0.00001 0.00003 -3.13368 D8 0.00416 -0.00001 0.00001 -0.00019 -0.00019 0.00397 D9 0.01758 0.00000 0.00002 0.00004 0.00005 0.01764 D10 -3.12772 -0.00001 0.00000 -0.00017 -0.00017 -3.12789 D11 -3.05409 0.00000 -0.00003 -0.00008 -0.00011 -3.05420 D12 -1.01057 0.00000 -0.00003 -0.00011 -0.00014 -1.01071 D13 1.11113 0.00000 -0.00004 -0.00015 -0.00019 1.11094 D14 1.10739 0.00000 -0.00003 -0.00003 -0.00006 1.10733 D15 -3.13227 0.00000 -0.00002 -0.00007 -0.00009 -3.13236 D16 -1.01057 0.00000 -0.00003 -0.00011 -0.00014 -1.01071 D17 -0.93613 0.00000 -0.00003 0.00000 -0.00003 -0.93617 D18 1.10739 0.00000 -0.00003 -0.00003 -0.00006 1.10733 D19 -3.05409 0.00000 -0.00003 -0.00008 -0.00011 -3.05420 D20 -1.22247 0.00000 0.00001 0.00013 0.00014 -1.22233 D21 1.90972 0.00000 0.00001 0.00011 0.00012 1.90984 D22 2.94949 0.00000 0.00001 0.00007 0.00008 2.94957 D23 -0.20150 0.00000 0.00001 0.00005 0.00006 -0.20144 D24 0.88361 0.00000 0.00001 0.00008 0.00008 0.88369 D25 -2.26738 0.00000 0.00001 0.00006 0.00006 -2.26732 D26 -3.12772 -0.00001 0.00000 -0.00017 -0.00017 -3.12789 D27 0.01758 0.00000 0.00002 0.00004 0.00005 0.01764 D28 0.00416 -0.00001 0.00001 -0.00019 -0.00019 0.00397 D29 -3.13372 0.00000 0.00002 0.00001 0.00003 -3.13368 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000267 0.001800 YES RMS Displacement 0.000124 0.001200 YES Predicted change in Energy=-5.864621D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0757 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5098 -DE/DX = 0.0 ! ! R3 R(1,11) 1.3164 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0852 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0846 -DE/DX = 0.0 ! ! R6 R(3,6) 1.5553 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0846 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0852 -DE/DX = 0.0 ! ! R9 R(6,9) 1.5098 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0757 -DE/DX = 0.0 ! ! R11 R(9,12) 1.3164 -DE/DX = 0.0 ! ! R12 R(11,13) 1.0748 -DE/DX = 0.0 ! ! R13 R(11,14) 1.0734 -DE/DX = 0.0 ! ! R14 R(12,15) 1.0734 -DE/DX = 0.0 ! ! R15 R(12,16) 1.0748 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.0372 -DE/DX = 0.0 ! ! A2 A(2,1,11) 119.5349 -DE/DX = 0.0 ! ! A3 A(3,1,11) 124.4257 -DE/DX = 0.0 ! ! A4 A(1,3,4) 109.8685 -DE/DX = 0.0 ! ! A5 A(1,3,5) 109.4452 -DE/DX = 0.0 ! ! A6 A(1,3,6) 112.388 -DE/DX = 0.0 ! ! A7 A(4,3,5) 107.9507 -DE/DX = 0.0 ! ! A8 A(4,3,6) 108.3077 -DE/DX = 0.0 ! ! A9 A(5,3,6) 108.771 -DE/DX = 0.0 ! ! A10 A(3,6,7) 108.771 -DE/DX = 0.0 ! ! A11 A(3,6,8) 108.3077 -DE/DX = 0.0 ! ! A12 A(3,6,9) 112.388 -DE/DX = 0.0 ! ! A13 A(7,6,8) 107.9507 -DE/DX = 0.0 ! ! A14 A(7,6,9) 109.4452 -DE/DX = 0.0 ! ! A15 A(8,6,9) 109.8685 -DE/DX = 0.0 ! ! A16 A(6,9,10) 116.0372 -DE/DX = 0.0 ! ! A17 A(6,9,12) 124.4257 -DE/DX = 0.0 ! ! A18 A(10,9,12) 119.5349 -DE/DX = 0.0 ! ! A19 A(1,11,13) 121.8485 -DE/DX = 0.0 ! ! A20 A(1,11,14) 121.8677 -DE/DX = 0.0 ! ! A21 A(13,11,14) 116.2834 -DE/DX = 0.0 ! ! A22 A(9,12,15) 121.8677 -DE/DX = 0.0 ! ! A23 A(9,12,16) 121.8485 -DE/DX = 0.0 ! ! A24 A(15,12,16) 116.2834 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 50.6271 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 168.9935 -DE/DX = 0.0 ! ! D3 D(2,1,3,6) -70.0426 -DE/DX = 0.0 ! ! D4 D(11,1,3,4) -129.9114 -DE/DX = 0.0 ! ! D5 D(11,1,3,5) -11.545 -DE/DX = 0.0 ! ! D6 D(11,1,3,6) 109.4189 -DE/DX = 0.0 ! ! D7 D(2,1,11,13) -179.5487 -DE/DX = 0.0 ! ! D8 D(2,1,11,14) 0.2384 -DE/DX = 0.0 ! ! D9 D(3,1,11,13) 1.0074 -DE/DX = 0.0 ! ! D10 D(3,1,11,14) -179.2054 -DE/DX = 0.0 ! ! D11 D(1,3,6,7) -174.9867 -DE/DX = 0.0 ! ! D12 D(1,3,6,8) -57.9014 -DE/DX = 0.0 ! ! D13 D(1,3,6,9) 63.6631 -DE/DX = 0.0 ! ! D14 D(4,3,6,7) 63.4488 -DE/DX = 0.0 ! ! D15 D(4,3,6,8) -179.4659 -DE/DX = 0.0 ! ! D16 D(4,3,6,9) -57.9014 -DE/DX = 0.0 ! ! D17 D(5,3,6,7) -53.6365 -DE/DX = 0.0 ! ! D18 D(5,3,6,8) 63.4488 -DE/DX = 0.0 ! ! D19 D(5,3,6,9) -174.9867 -DE/DX = 0.0 ! ! D20 D(3,6,9,10) -70.0426 -DE/DX = 0.0 ! ! D21 D(3,6,9,12) 109.4189 -DE/DX = 0.0 ! ! D22 D(7,6,9,10) 168.9935 -DE/DX = 0.0 ! ! D23 D(7,6,9,12) -11.545 -DE/DX = 0.0 ! ! D24 D(8,6,9,10) 50.6271 -DE/DX = 0.0 ! ! D25 D(8,6,9,12) -129.9114 -DE/DX = 0.0 ! ! D26 D(6,9,12,15) -179.2054 -DE/DX = 0.0 ! ! D27 D(6,9,12,16) 1.0074 -DE/DX = 0.0 ! ! D28 D(10,9,12,15) 0.2384 -DE/DX = 0.0 ! ! D29 D(10,9,12,16) -179.5487 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.930114 1.673320 1.208072 2 1 0 -2.172277 1.144625 2.113016 3 6 0 -1.630806 0.817793 0.000548 4 1 0 -2.420957 0.087073 -0.138759 5 1 0 -1.593934 1.443161 -0.884855 6 6 0 -0.280303 0.057767 0.133069 7 1 0 -0.081210 -0.464740 -0.796303 8 1 0 0.508612 0.787949 0.281884 9 6 0 -0.286378 -0.930881 1.274194 10 1 0 -0.290569 -0.509575 2.263926 11 6 0 -1.900867 2.989409 1.213427 12 6 0 -0.297004 -2.238853 1.125634 13 1 0 -1.670505 3.555166 0.329121 14 1 0 -2.109008 3.557300 2.100238 15 1 0 -0.313624 -2.904719 1.967418 16 1 0 -0.286128 -2.699451 0.154615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075679 0.000000 3 C 1.509844 2.205115 0.000000 4 H 2.138004 2.500149 1.085218 0.000000 5 H 2.132214 3.067709 1.084612 1.754880 0.000000 6 C 2.547061 2.946357 1.555333 2.158043 2.163587 7 H 3.465150 3.927691 2.163587 2.492244 2.436444 8 H 2.754831 3.266103 2.158043 3.041470 2.492244 9 C 3.080276 2.927108 2.547061 2.754831 3.465150 10 H 2.927108 2.509975 2.946357 3.266103 3.927691 11 C 1.316425 2.070303 2.501984 3.243834 2.624478 12 C 4.240158 3.992429 3.519649 3.394082 4.391049 13 H 2.093155 3.040521 2.757308 3.579073 2.437246 14 H 2.092210 2.413538 3.484577 4.141605 3.694004 15 H 4.914071 4.457912 4.411422 4.222280 5.355251 16 H 4.788903 4.708483 3.768674 3.522538 4.466776 6 7 8 9 10 6 C 0.000000 7 H 1.084612 0.000000 8 H 1.085218 1.754880 0.000000 9 C 1.509844 2.132214 2.138004 0.000000 10 H 2.205115 3.067709 2.500149 1.075679 0.000000 11 C 3.519649 4.391049 3.394082 4.240158 3.992429 12 C 2.501984 2.624478 3.243834 1.316425 2.070303 13 H 3.768674 4.466776 3.522538 4.788903 4.708483 14 H 4.411422 5.355251 4.222280 4.914071 4.457912 15 H 3.484577 3.694004 4.141605 2.092210 2.413538 16 H 2.757308 2.437246 3.579073 2.093155 3.040521 11 12 13 14 15 11 C 0.000000 12 C 5.469443 0.000000 13 H 1.074777 6.007628 0.000000 14 H 1.073432 6.150495 1.824595 0.000000 15 H 6.150495 1.073432 6.801122 6.708110 0.000000 16 H 6.007628 1.074777 6.408368 6.801122 1.824595 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.510691 -0.438523 0.299732 2 1 0 1.110359 -1.395343 0.584890 3 6 0 0.597624 0.747556 0.497605 4 1 0 0.200350 0.742754 1.507480 5 1 0 1.162293 1.664026 0.364883 6 6 0 -0.597624 0.747556 -0.497605 7 1 0 -1.162293 1.664026 -0.364883 8 1 0 -0.200350 0.742754 -1.507480 9 6 0 -1.510691 -0.438523 -0.299732 10 1 0 -1.110359 -1.395343 -0.584890 11 6 0 2.727609 -0.366204 -0.197112 12 6 0 -2.727609 -0.366204 0.197112 13 1 0 3.166886 0.570744 -0.487474 14 1 0 3.337615 -1.239153 -0.331681 15 1 0 -3.337615 -1.239153 0.331681 16 1 0 -3.166886 0.570744 0.487474 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9372924 1.6562800 1.5526644 ********************************************************************** 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 -- -11.17195 -11.17194 -11.16802 -11.16785 -11.15786 Alpha occ. eigenvalues -- -11.15785 -1.09950 -1.05163 -0.97617 -0.86653 Alpha occ. eigenvalues -- -0.77537 -0.73717 -0.65878 -0.64044 -0.61205 Alpha occ. eigenvalues -- -0.56500 -0.55839 -0.53461 -0.50902 -0.47434 Alpha occ. eigenvalues -- -0.45905 -0.37322 -0.35204 Alpha virt. eigenvalues -- 0.18512 0.18929 0.28324 0.29464 0.31106 Alpha virt. eigenvalues -- 0.32003 0.33533 0.34623 0.36225 0.37545 Alpha virt. eigenvalues -- 0.38048 0.39773 0.45085 0.49786 0.52814 Alpha virt. eigenvalues -- 0.58397 0.61657 0.85084 0.89121 0.94309 Alpha virt. eigenvalues -- 0.94645 0.98750 1.01038 1.02239 1.03407 Alpha virt. eigenvalues -- 1.09214 1.09384 1.11380 1.11961 1.13217 Alpha virt. eigenvalues -- 1.19801 1.20942 1.28289 1.30803 1.33161 Alpha virt. eigenvalues -- 1.34871 1.37779 1.39428 1.41411 1.43200 Alpha virt. eigenvalues -- 1.43667 1.45672 1.63143 1.64854 1.67813 Alpha virt. eigenvalues -- 1.72744 1.76911 1.99122 2.09024 2.35751 Alpha virt. eigenvalues -- 2.49755 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.292922 0.398316 0.269557 -0.046026 -0.050744 -0.089710 2 H 0.398316 0.454058 -0.038322 -0.000702 0.002160 -0.000600 3 C 0.269557 -0.038322 5.452911 0.382230 0.391614 0.249711 4 H -0.046026 -0.000702 0.382230 0.503019 -0.022051 -0.048022 5 H -0.050744 0.002160 0.391614 -0.022051 0.496406 -0.039388 6 C -0.089710 -0.000600 0.249711 -0.048022 -0.039388 5.452911 7 H 0.003776 -0.000032 -0.039388 -0.000590 -0.002239 0.391614 8 H -0.000135 0.000242 -0.048022 0.003400 -0.000590 0.382230 9 C 0.000238 0.001726 -0.089710 -0.000135 0.003776 0.269557 10 H 0.001726 0.000276 -0.000600 0.000242 -0.000032 -0.038322 11 C 0.541317 -0.041779 -0.081032 0.001477 0.001129 0.000614 12 C 0.000114 0.000110 0.000614 0.001359 -0.000035 -0.081032 13 H -0.054865 0.002280 -0.001877 0.000056 0.002310 0.000052 14 H -0.051307 -0.001997 0.002588 -0.000060 0.000060 -0.000067 15 H 0.000002 -0.000002 -0.000067 -0.000012 0.000001 0.002588 16 H 0.000000 0.000000 0.000052 0.000085 -0.000002 -0.001877 7 8 9 10 11 12 1 C 0.003776 -0.000135 0.000238 0.001726 0.541317 0.000114 2 H -0.000032 0.000242 0.001726 0.000276 -0.041779 0.000110 3 C -0.039388 -0.048022 -0.089710 -0.000600 -0.081032 0.000614 4 H -0.000590 0.003400 -0.000135 0.000242 0.001477 0.001359 5 H -0.002239 -0.000590 0.003776 -0.000032 0.001129 -0.000035 6 C 0.391614 0.382230 0.269557 -0.038322 0.000614 -0.081032 7 H 0.496406 -0.022051 -0.050744 0.002160 -0.000035 0.001129 8 H -0.022051 0.503019 -0.046026 -0.000702 0.001359 0.001477 9 C -0.050744 -0.046026 5.292922 0.398316 0.000114 0.541317 10 H 0.002160 -0.000702 0.398316 0.454058 0.000110 -0.041779 11 C -0.000035 0.001359 0.000114 0.000110 5.196560 0.000000 12 C 0.001129 0.001477 0.541317 -0.041779 0.000000 5.196560 13 H -0.000002 0.000085 0.000000 0.000000 0.399739 0.000000 14 H 0.000001 -0.000012 0.000002 -0.000002 0.396483 0.000000 15 H 0.000060 -0.000060 -0.051307 -0.001997 0.000000 0.396483 16 H 0.002310 0.000056 -0.054865 0.002280 0.000000 0.399739 13 14 15 16 1 C -0.054865 -0.051307 0.000002 0.000000 2 H 0.002280 -0.001997 -0.000002 0.000000 3 C -0.001877 0.002588 -0.000067 0.000052 4 H 0.000056 -0.000060 -0.000012 0.000085 5 H 0.002310 0.000060 0.000001 -0.000002 6 C 0.000052 -0.000067 0.002588 -0.001877 7 H -0.000002 0.000001 0.000060 0.002310 8 H 0.000085 -0.000012 -0.000060 0.000056 9 C 0.000000 0.000002 -0.051307 -0.054865 10 H 0.000000 -0.000002 -0.001997 0.002280 11 C 0.399739 0.396483 0.000000 0.000000 12 C 0.000000 0.000000 0.396483 0.399739 13 H 0.469887 -0.021693 0.000000 0.000000 14 H -0.021693 0.466161 0.000000 0.000000 15 H 0.000000 0.000000 0.466161 -0.021693 16 H 0.000000 0.000000 -0.021693 0.469887 Mulliken atomic charges: 1 1 C -0.215181 2 H 0.224266 3 C -0.450259 4 H 0.225731 5 H 0.217628 6 C -0.450259 7 H 0.217628 8 H 0.225731 9 C -0.215181 10 H 0.224266 11 C -0.416056 12 C -0.416056 13 H 0.204028 14 H 0.209842 15 H 0.209842 16 H 0.204028 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.009086 2 H 0.000000 3 C -0.006900 4 H 0.000000 5 H 0.000000 6 C -0.006900 7 H 0.000000 8 H 0.000000 9 C 0.009086 10 H 0.000000 11 C -0.002186 12 C -0.002186 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 815.8708 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.1281 Z= 0.0000 Tot= 0.1281 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.8394 YY= -36.5658 ZZ= -41.5244 XY= 0.0000 XZ= -2.1794 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1371 YY= 2.4107 ZZ= -2.5478 XY= 0.0000 XZ= -2.1794 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -1.6800 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.4885 XXZ= 0.0000 XZZ= 0.0000 YZZ= 1.2944 YYZ= 0.0000 XYZ= -0.7479 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -854.4343 YYYY= -147.2868 ZZZZ= -92.3648 XXXY= 0.0000 XXXZ= -35.2207 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -2.2387 ZZZY= 0.0000 XXYY= -156.3764 XXZZ= -180.4246 YYZZ= -42.6993 XXYZ= 0.0000 YYXZ= -1.9391 ZZXY= 0.0000 N-N= 2.164665615870D+02 E-N=-9.711201203520D+02 KE= 2.312814817781D+02 1|1|UNPC-UNK|FOpt|RHF|3-21G|C6H10|PCUSER|17-Mar-2011|0||# opt hf/3-21g geom=connectivity||Title Card Required||0,1|C,-1.9301136719,1.6733204 054,1.2080724999|H,-2.1722772638,1.1446249242,2.1130160974|C,-1.630806 2286,0.8177931886,0.0005477717|H,-2.4209572098,0.0870727249,-0.1387585 535|H,-1.5939335884,1.4431607491,-0.8848552149|C,-0.2803027653,0.05776 71515,0.133068811|H,-0.0812096467,-0.4647397309,-0.7963025433|H,0.5086 118806,0.7879486797,0.2818835909|C,-0.2863781582,-0.9308805897,1.27419 38996|H,-0.2905694304,-0.5095745357,2.2639255168|C,-1.900867332,2.9894 092351,1.2134273115|C,-0.2970042385,-2.2388525899,1.1256335977|H,-1.67 05052324,3.5551663738,0.3291209112|H,-2.1090077842,3.5572998684,2.1002 381874|H,-0.3136241516,-2.9047193084,1.9674180361|H,-0.2861280288,-2.6 99450666,0.1546151804||Version=IA32W-G03RevE.01|State=1-A|HF=-231.6915 304|RMSD=5.665e-009|RMSF=8.134e-006|Thermal=0.|Dipole=0.0064858,0.0028 273,-0.0498815|PG=C01 [X(C6H10)]||@ ERWIN WITH HIS PSI CAN DO CALCULATIONS QUITE A FEW. BUT ONE THING HAS NOT BEEN SEEN JUST WHAT DOES PSI REALLY MEAN. -- WALTER HUCKEL, TRANS. BY FELIX BLOCH Job cpu time: 0 days 0 hours 0 minutes 26.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Thu Mar 17 10:30:55 2011.