Entering Link 1 = C:\G09W\l1.exe PID= 2600. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), 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. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, 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, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 04-Mar-2013 ****************************************** %chk=\\ic.ac.uk\homes\ck1510\3rdyearlab\mod_3\cope rearrangement\gauche4_opt_cka ye.chk --------------------------------- # opt rhf/3-21g geom=connectivity --------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=1,16=1,25=1,30=1,71=1,116=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=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=1,16=1,25=1,30=1,71=1,116=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-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 ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 0.07743 2.79518 1.30804 H -0.06128 3.44144 2.15377 H -0.02447 3.24922 0.33943 C 0.36004 1.51753 1.44895 C 0.54988 0.54776 0.30868 H 0.45373 1.09747 2.43625 C -0.54988 -0.54776 0.30868 H 0.52533 1.07237 -0.63918 H 1.52137 0.06819 0.39553 C -0.36004 -1.51753 1.44895 H -1.52137 -0.06819 0.39553 H -0.52533 -1.07237 -0.63918 H -0.45373 -1.09747 2.43625 C -0.07743 -2.79518 1.30804 H 0.06128 -3.44144 2.15377 H 0.02447 -3.24922 0.33943 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0734 estimate D2E/DX2 ! ! R2 R(1,3) 1.0746 estimate D2E/DX2 ! ! R3 R(1,4) 1.3161 estimate D2E/DX2 ! ! R4 R(4,5) 1.5089 estimate D2E/DX2 ! ! R5 R(4,6) 1.077 estimate D2E/DX2 ! ! R6 R(5,7) 1.5523 estimate D2E/DX2 ! ! R7 R(5,8) 1.0836 estimate D2E/DX2 ! ! R8 R(5,9) 1.0869 estimate D2E/DX2 ! ! R9 R(7,10) 1.5089 estimate D2E/DX2 ! ! R10 R(7,11) 1.0869 estimate D2E/DX2 ! ! R11 R(7,12) 1.0836 estimate D2E/DX2 ! ! R12 R(10,13) 1.077 estimate D2E/DX2 ! ! R13 R(10,14) 1.3161 estimate D2E/DX2 ! ! R14 R(14,15) 1.0734 estimate D2E/DX2 ! ! R15 R(14,16) 1.0746 estimate D2E/DX2 ! ! A1 A(2,1,3) 116.3308 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.8621 estimate D2E/DX2 ! ! A3 A(3,1,4) 121.8069 estimate D2E/DX2 ! ! A4 A(1,4,5) 124.7526 estimate D2E/DX2 ! ! A5 A(1,4,6) 119.6999 estimate D2E/DX2 ! ! A6 A(5,4,6) 115.5396 estimate D2E/DX2 ! ! A7 A(4,5,7) 111.3737 estimate D2E/DX2 ! ! A8 A(4,5,8) 110.3056 estimate D2E/DX2 ! ! A9 A(4,5,9) 109.6125 estimate D2E/DX2 ! ! A10 A(7,5,8) 109.0027 estimate D2E/DX2 ! ! A11 A(7,5,9) 108.7752 estimate D2E/DX2 ! ! A12 A(8,5,9) 107.6829 estimate D2E/DX2 ! ! A13 A(5,7,10) 111.3737 estimate D2E/DX2 ! ! A14 A(5,7,11) 108.7752 estimate D2E/DX2 ! ! A15 A(5,7,12) 109.0027 estimate D2E/DX2 ! ! A16 A(10,7,11) 109.6125 estimate D2E/DX2 ! ! A17 A(10,7,12) 110.3056 estimate D2E/DX2 ! ! A18 A(11,7,12) 107.6829 estimate D2E/DX2 ! ! A19 A(7,10,13) 115.5396 estimate D2E/DX2 ! ! A20 A(7,10,14) 124.7526 estimate D2E/DX2 ! ! A21 A(13,10,14) 119.6999 estimate D2E/DX2 ! ! A22 A(10,14,15) 121.8621 estimate D2E/DX2 ! ! A23 A(10,14,16) 121.8069 estimate D2E/DX2 ! ! A24 A(15,14,16) 116.3308 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 179.1468 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.2138 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -1.0232 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -179.9562 estimate D2E/DX2 ! ! D5 D(1,4,5,7) -115.1563 estimate D2E/DX2 ! ! D6 D(1,4,5,8) 6.0181 estimate D2E/DX2 ! ! D7 D(1,4,5,9) 124.4214 estimate D2E/DX2 ! ! D8 D(6,4,5,7) 63.8164 estimate D2E/DX2 ! ! D9 D(6,4,5,8) -175.0091 estimate D2E/DX2 ! ! D10 D(6,4,5,9) -56.6059 estimate D2E/DX2 ! ! D11 D(4,5,7,10) -71.51 estimate D2E/DX2 ! ! D12 D(4,5,7,11) 49.4038 estimate D2E/DX2 ! ! D13 D(4,5,7,12) 166.5577 estimate D2E/DX2 ! ! D14 D(8,5,7,10) 166.5577 estimate D2E/DX2 ! ! D15 D(8,5,7,11) -72.5285 estimate D2E/DX2 ! ! D16 D(8,5,7,12) 44.6254 estimate D2E/DX2 ! ! D17 D(9,5,7,10) 49.4038 estimate D2E/DX2 ! ! D18 D(9,5,7,11) 170.3176 estimate D2E/DX2 ! ! D19 D(9,5,7,12) -72.5285 estimate D2E/DX2 ! ! D20 D(5,7,10,13) 63.8164 estimate D2E/DX2 ! ! D21 D(5,7,10,14) -115.1563 estimate D2E/DX2 ! ! D22 D(11,7,10,13) -56.6059 estimate D2E/DX2 ! ! D23 D(11,7,10,14) 124.4214 estimate D2E/DX2 ! ! D24 D(12,7,10,13) -175.0091 estimate D2E/DX2 ! ! D25 D(12,7,10,14) 6.0181 estimate D2E/DX2 ! ! D26 D(7,10,14,15) 179.1468 estimate D2E/DX2 ! ! D27 D(7,10,14,16) -1.0232 estimate D2E/DX2 ! ! D28 D(13,10,14,15) 0.2138 estimate D2E/DX2 ! ! D29 D(13,10,14,16) -179.9562 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.077431 2.795176 1.308037 2 1 0 -0.061282 3.441440 2.153768 3 1 0 -0.024472 3.249216 0.339434 4 6 0 0.360041 1.517529 1.448953 5 6 0 0.549880 0.547760 0.308680 6 1 0 0.453731 1.097468 2.436247 7 6 0 -0.549880 -0.547760 0.308680 8 1 0 0.525332 1.072366 -0.639181 9 1 0 1.521368 0.068192 0.395526 10 6 0 -0.360041 -1.517529 1.448953 11 1 0 -1.521368 -0.068192 0.395526 12 1 0 -0.525332 -1.072366 -0.639181 13 1 0 -0.453731 -1.097468 2.436247 14 6 0 -0.077431 -2.795176 1.308037 15 1 0 0.061282 -3.441440 2.153768 16 1 0 0.024472 -3.249216 0.339434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073388 0.000000 3 H 1.074583 1.824860 0.000000 4 C 1.316095 2.091820 2.092276 0.000000 5 C 2.504555 3.485865 2.762008 1.508878 0.000000 6 H 2.072842 2.416452 3.042256 1.077023 2.199537 7 C 3.545060 4.422307 3.833279 2.528557 1.552300 8 H 2.638247 3.709069 2.449213 2.141447 1.083630 9 H 3.217775 4.120073 3.537185 2.135174 1.086884 10 C 4.337126 5.017709 4.905660 3.119311 2.528557 11 H 3.404072 4.188172 3.639923 2.676550 2.162639 12 H 4.371825 5.328260 4.459217 3.442636 2.163176 13 H 4.087501 4.564592 4.845054 2.911217 2.870636 14 C 5.592496 6.293719 6.121737 4.337126 3.545060 15 H 6.293719 6.883972 6.932823 5.017709 4.422307 16 H 6.121737 6.932823 6.498615 4.905660 3.833279 6 7 8 9 10 6 H 0.000000 7 C 2.870636 0.000000 8 H 3.076363 2.163176 0.000000 9 H 2.522658 2.162639 1.752447 0.000000 10 C 2.911217 1.508878 3.442636 2.676550 0.000000 11 H 3.069906 1.086884 2.561342 3.045791 2.135174 12 H 3.889087 1.083630 2.388257 2.561342 2.141447 13 H 2.375127 2.199537 3.889087 3.069906 1.077023 14 C 4.087501 2.504555 4.371825 3.404072 1.316095 15 H 4.564592 3.485865 5.328260 4.188172 2.091820 16 H 4.845054 2.762008 4.459217 3.639923 2.092276 11 12 13 14 15 11 H 0.000000 12 H 1.752447 0.000000 13 H 2.522658 3.076363 0.000000 14 C 3.217775 2.638247 2.072842 0.000000 15 H 4.120073 3.709069 2.416452 1.073388 0.000000 16 H 3.537185 2.449213 3.042256 1.074583 1.824860 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.612971 2.728236 -0.304566 2 1 0 -0.600997 3.389110 -1.150298 3 1 0 -0.600192 3.193395 0.664036 4 6 0 -0.644868 1.420095 -0.445483 5 6 0 -0.644868 0.431920 0.694790 6 1 0 -0.656114 0.989859 -1.432777 7 6 0 0.644868 -0.431920 0.694790 8 1 0 -0.721560 0.951469 1.642651 9 1 0 -1.506130 -0.225349 0.607944 10 6 0 0.644868 -1.420095 -0.445483 11 1 0 1.506130 0.225349 0.607944 12 1 0 0.721560 -0.951469 1.642651 13 1 0 0.656114 -0.989859 -1.432777 14 6 0 0.612971 -2.728236 -0.304566 15 1 0 0.600997 -3.389110 -1.150298 16 1 0 0.600192 -3.193395 0.664036 --------------------------------------------------------------------- Rotational constants (GHZ): 10.9861441 1.5990614 1.5088653 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 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 216.1340864429 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) 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 ints in memory in canonical form, NReq=4687432. SCF Done: E(RHF) = -231.691037713 A.U. after 11 cycles Convg = 0.4854D-08 -V/T = 2.0017 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17254 -11.17253 -11.16776 -11.16760 -11.15773 Alpha occ. eigenvalues -- -11.15772 -1.10065 -1.05182 -0.97680 -0.86572 Alpha occ. eigenvalues -- -0.77584 -0.73953 -0.65489 -0.64291 -0.61279 Alpha occ. eigenvalues -- -0.56977 -0.55630 -0.53071 -0.51490 -0.47121 Alpha occ. eigenvalues -- -0.46025 -0.37150 -0.35373 Alpha virt. eigenvalues -- 0.18433 0.19290 0.27578 0.29901 0.30971 Alpha virt. eigenvalues -- 0.32888 0.33277 0.33946 0.34762 0.38271 Alpha virt. eigenvalues -- 0.38307 0.40986 0.44391 0.50507 0.53009 Alpha virt. eigenvalues -- 0.57847 0.61893 0.84480 0.90753 0.94418 Alpha virt. eigenvalues -- 0.94885 0.98670 1.00860 1.02673 1.02732 Alpha virt. eigenvalues -- 1.09734 1.09868 1.11730 1.11801 1.13159 Alpha virt. eigenvalues -- 1.19249 1.19625 1.28341 1.30721 1.33248 Alpha virt. eigenvalues -- 1.34831 1.37270 1.40964 1.42834 1.43221 Alpha virt. eigenvalues -- 1.43717 1.45387 1.62491 1.65401 1.68146 Alpha virt. eigenvalues -- 1.72551 1.76655 1.98909 2.11472 2.36306 Alpha virt. eigenvalues -- 2.48966 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.190784 0.396667 0.399866 0.545375 -0.078716 -0.041018 2 H 0.396667 0.466469 -0.021599 -0.051770 0.002599 -0.001982 3 H 0.399866 -0.021599 0.469250 -0.054944 -0.001855 0.002286 4 C 0.545375 -0.051770 -0.054944 5.292767 0.266383 0.397685 5 C -0.078716 0.002599 -0.001855 0.266383 5.465302 -0.039701 6 H -0.041018 -0.001982 0.002286 0.397685 -0.039701 0.456764 7 C 0.000238 -0.000075 0.000045 -0.094982 0.247953 -0.000910 8 H 0.001430 0.000060 0.002279 -0.049069 0.393004 0.002101 9 H 0.001101 -0.000061 0.000062 -0.047190 0.381874 -0.000442 10 C 0.000141 0.000002 0.000000 0.002829 -0.094982 0.001500 11 H 0.001221 -0.000015 0.000074 -0.000675 -0.047667 0.000423 12 H -0.000028 0.000001 -0.000003 0.003799 -0.038676 -0.000031 13 H 0.000080 -0.000002 0.000000 0.001500 -0.000910 0.000937 14 C -0.000001 0.000000 0.000000 0.000141 0.000238 0.000080 15 H 0.000000 0.000000 0.000000 0.000002 -0.000075 -0.000002 16 H 0.000000 0.000000 0.000000 0.000000 0.000045 0.000000 7 8 9 10 11 12 1 C 0.000238 0.001430 0.001101 0.000141 0.001221 -0.000028 2 H -0.000075 0.000060 -0.000061 0.000002 -0.000015 0.000001 3 H 0.000045 0.002279 0.000062 0.000000 0.000074 -0.000003 4 C -0.094982 -0.049069 -0.047190 0.002829 -0.000675 0.003799 5 C 0.247953 0.393004 0.381874 -0.094982 -0.047667 -0.038676 6 H -0.000910 0.002101 -0.000442 0.001500 0.000423 -0.000031 7 C 5.465302 -0.038676 -0.047667 0.266383 0.381874 0.393004 8 H -0.038676 0.491440 -0.022093 0.003799 0.000033 -0.002934 9 H -0.047667 -0.022093 0.501417 -0.000675 0.003373 0.000033 10 C 0.266383 0.003799 -0.000675 5.292767 -0.047190 -0.049069 11 H 0.381874 0.000033 0.003373 -0.047190 0.501417 -0.022093 12 H 0.393004 -0.002934 0.000033 -0.049069 -0.022093 0.491440 13 H -0.039701 -0.000031 0.000423 0.397685 -0.000442 0.002101 14 C -0.078716 -0.000028 0.001221 0.545375 0.001101 0.001430 15 H 0.002599 0.000001 -0.000015 -0.051770 -0.000061 0.000060 16 H -0.001855 -0.000003 0.000074 -0.054944 0.000062 0.002279 13 14 15 16 1 C 0.000080 -0.000001 0.000000 0.000000 2 H -0.000002 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.001500 0.000141 0.000002 0.000000 5 C -0.000910 0.000238 -0.000075 0.000045 6 H 0.000937 0.000080 -0.000002 0.000000 7 C -0.039701 -0.078716 0.002599 -0.001855 8 H -0.000031 -0.000028 0.000001 -0.000003 9 H 0.000423 0.001221 -0.000015 0.000074 10 C 0.397685 0.545375 -0.051770 -0.054944 11 H -0.000442 0.001101 -0.000061 0.000062 12 H 0.002101 0.001430 0.000060 0.002279 13 H 0.456764 -0.041018 -0.001982 0.002286 14 C -0.041018 5.190784 0.396667 0.399866 15 H -0.001982 0.396667 0.466469 -0.021599 16 H 0.002286 0.399866 -0.021599 0.469250 Mulliken atomic charges: 1 1 C -0.417140 2 H 0.209706 3 H 0.204539 4 C -0.211852 5 C -0.454816 6 H 0.222309 7 C -0.454816 8 H 0.218688 9 H 0.228566 10 C -0.211852 11 H 0.228566 12 H 0.218688 13 H 0.222309 14 C -0.417140 15 H 0.209706 16 H 0.204539 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.002895 4 C 0.010457 5 C -0.007562 7 C -0.007562 10 C 0.010457 14 C -0.002895 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 831.3114 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1335 Tot= 0.1335 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.6384 YY= -37.9727 ZZ= -36.4192 XY= 0.6913 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.6283 YY= 1.0374 ZZ= 2.5909 XY= 0.6913 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.2153 XYY= 0.0000 XXY= 0.0000 XXZ= 1.5568 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.2738 XYZ= -0.3146 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -163.7087 YYYY= -799.8762 ZZZZ= -137.0596 XXXY= 131.4787 XXXZ= 0.0000 YYYX= 107.6011 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -190.1696 XXZZ= -51.4446 YYZZ= -150.4528 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 34.0181 N-N= 2.161340864429D+02 E-N=-9.704495647164D+02 KE= 2.312897545851D+02 Symmetry A KE= 1.167072635472D+02 Symmetry B KE= 1.145824910378D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000071896 -0.000017527 0.000156503 2 1 -0.000149592 0.000006630 0.000008437 3 1 0.000135388 0.000096434 -0.000025197 4 6 0.000535219 0.000329940 0.000150127 5 6 0.000747537 0.000813228 0.000458344 6 1 0.000491418 0.001391339 -0.000510317 7 6 -0.000747537 -0.000813228 0.000458344 8 1 -0.000293095 0.002012155 0.000468155 9 1 -0.001304342 -0.000503747 -0.000706053 10 6 -0.000535219 -0.000329940 0.000150127 11 1 0.001304342 0.000503747 -0.000706053 12 1 0.000293095 -0.002012155 0.000468155 13 1 -0.000491418 -0.001391339 -0.000510317 14 6 -0.000071896 0.000017527 0.000156503 15 1 0.000149592 -0.000006630 0.000008437 16 1 -0.000135388 -0.000096434 -0.000025197 ------------------------------------------------------------------- Cartesian Forces: Max 0.002012155 RMS 0.000682336 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004247434 RMS 0.001128237 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00649 0.00649 0.01716 0.01716 Eigenvalues --- 0.03199 0.03199 0.03199 0.03199 0.04203 Eigenvalues --- 0.04203 0.05446 0.05446 0.09098 0.09098 Eigenvalues --- 0.12679 0.12679 0.15998 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21957 0.21957 Eigenvalues --- 0.22000 0.22000 0.27457 0.31463 0.31463 Eigenvalues --- 0.35175 0.35175 0.35559 0.35559 0.36356 Eigenvalues --- 0.36356 0.36657 0.36657 0.36805 0.36805 Eigenvalues --- 0.62914 0.62914 RFO step: Lambda=-7.06923039D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05303114 RMS(Int)= 0.00109129 Iteration 2 RMS(Cart)= 0.00133522 RMS(Int)= 0.00003997 Iteration 3 RMS(Cart)= 0.00000082 RMS(Int)= 0.00003997 ClnCor: largest displacement from symmetrization is 2.33D-11 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02841 0.00003 0.00000 0.00008 0.00008 2.02849 R2 2.03067 0.00005 0.00000 0.00014 0.00014 2.03080 R3 2.48706 0.00006 0.00000 0.00009 0.00009 2.48715 R4 2.85137 0.00086 0.00000 0.00272 0.00272 2.85409 R5 2.03528 -0.00097 0.00000 -0.00266 -0.00266 2.03262 R6 2.93342 0.00308 0.00000 0.01119 0.01119 2.94461 R7 2.04776 0.00057 0.00000 0.00160 0.00160 2.04937 R8 2.05391 -0.00100 0.00000 -0.00284 -0.00284 2.05108 R9 2.85137 0.00086 0.00000 0.00272 0.00272 2.85409 R10 2.05391 -0.00100 0.00000 -0.00284 -0.00284 2.05108 R11 2.04776 0.00057 0.00000 0.00160 0.00160 2.04937 R12 2.03528 -0.00097 0.00000 -0.00266 -0.00266 2.03262 R13 2.48706 0.00006 0.00000 0.00009 0.00009 2.48715 R14 2.02841 0.00003 0.00000 0.00008 0.00008 2.02849 R15 2.03067 0.00005 0.00000 0.00014 0.00014 2.03080 A1 2.03036 -0.00005 0.00000 -0.00031 -0.00031 2.03005 A2 2.12690 0.00000 0.00000 0.00002 0.00002 2.12691 A3 2.12593 0.00005 0.00000 0.00029 0.00029 2.12622 A4 2.17734 -0.00037 0.00000 -0.00164 -0.00167 2.17567 A5 2.08916 -0.00078 0.00000 -0.00509 -0.00512 2.08404 A6 2.01655 0.00116 0.00000 0.00695 0.00692 2.02347 A7 1.94384 0.00425 0.00000 0.02010 0.02009 1.96393 A8 1.92520 -0.00270 0.00000 -0.02000 -0.01999 1.90520 A9 1.91310 -0.00027 0.00000 0.00541 0.00539 1.91849 A10 1.90246 -0.00014 0.00000 0.00141 0.00150 1.90396 A11 1.89849 -0.00205 0.00000 -0.00826 -0.00835 1.89013 A12 1.87942 0.00080 0.00000 0.00082 0.00081 1.88023 A13 1.94384 0.00425 0.00000 0.02010 0.02009 1.96393 A14 1.89849 -0.00205 0.00000 -0.00826 -0.00835 1.89013 A15 1.90246 -0.00014 0.00000 0.00141 0.00150 1.90396 A16 1.91310 -0.00027 0.00000 0.00541 0.00539 1.91849 A17 1.92520 -0.00270 0.00000 -0.02000 -0.01999 1.90520 A18 1.87942 0.00080 0.00000 0.00082 0.00081 1.88023 A19 2.01655 0.00116 0.00000 0.00695 0.00692 2.02347 A20 2.17734 -0.00037 0.00000 -0.00164 -0.00167 2.17567 A21 2.08916 -0.00078 0.00000 -0.00509 -0.00512 2.08404 A22 2.12690 0.00000 0.00000 0.00002 0.00002 2.12691 A23 2.12593 0.00005 0.00000 0.00029 0.00029 2.12622 A24 2.03036 -0.00005 0.00000 -0.00031 -0.00031 2.03005 D1 3.12670 0.00002 0.00000 0.00377 0.00374 3.13044 D2 0.00373 -0.00027 0.00000 -0.01139 -0.01137 -0.00763 D3 -0.01786 0.00001 0.00000 0.00354 0.00351 -0.01434 D4 -3.14083 -0.00027 0.00000 -0.01162 -0.01159 3.13077 D5 -2.00986 -0.00025 0.00000 0.01647 0.01655 -1.99331 D6 0.10504 0.00058 0.00000 0.01808 0.01802 0.12305 D7 2.17156 -0.00024 0.00000 0.01030 0.01024 2.18180 D8 1.11381 0.00001 0.00000 0.03096 0.03107 1.14487 D9 -3.05448 0.00084 0.00000 0.03257 0.03253 -3.02195 D10 -0.98796 0.00001 0.00000 0.02479 0.02476 -0.96320 D11 -1.24808 -0.00089 0.00000 0.06874 0.06879 -1.17929 D12 0.86226 0.00011 0.00000 0.08270 0.08271 0.94497 D13 2.90698 -0.00017 0.00000 0.07982 0.07984 2.98682 D14 2.90698 -0.00017 0.00000 0.07982 0.07984 2.98682 D15 -1.26586 0.00083 0.00000 0.09379 0.09376 -1.17210 D16 0.77886 0.00056 0.00000 0.09091 0.09088 0.86974 D17 0.86226 0.00011 0.00000 0.08270 0.08271 0.94497 D18 2.97260 0.00110 0.00000 0.09666 0.09664 3.06924 D19 -1.26586 0.00083 0.00000 0.09379 0.09376 -1.17210 D20 1.11381 0.00001 0.00000 0.03096 0.03107 1.14487 D21 -2.00986 -0.00025 0.00000 0.01647 0.01655 -1.99331 D22 -0.98796 0.00001 0.00000 0.02479 0.02476 -0.96320 D23 2.17156 -0.00024 0.00000 0.01030 0.01024 2.18180 D24 -3.05448 0.00084 0.00000 0.03257 0.03253 -3.02195 D25 0.10504 0.00058 0.00000 0.01808 0.01802 0.12305 D26 3.12670 0.00002 0.00000 0.00377 0.00374 3.13044 D27 -0.01786 0.00001 0.00000 0.00354 0.00351 -0.01434 D28 0.00373 -0.00027 0.00000 -0.01139 -0.01137 -0.00763 D29 -3.14083 -0.00027 0.00000 -0.01162 -0.01159 3.13077 Item Value Threshold Converged? Maximum Force 0.004247 0.000450 NO RMS Force 0.001128 0.000300 NO Maximum Displacement 0.180507 0.001800 NO RMS Displacement 0.053153 0.001200 NO Predicted change in Energy=-3.800688D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.079976 2.787948 1.333271 2 1 0 -0.027025 3.425312 2.190342 3 1 0 -0.077516 3.247955 0.374900 4 6 0 0.390371 1.514186 1.449091 5 6 0 0.543166 0.558555 0.289572 6 1 0 0.549251 1.096144 2.427330 7 6 0 -0.543166 -0.558555 0.289572 8 1 0 0.480882 1.113822 -0.639886 9 1 0 1.519021 0.084873 0.326845 10 6 0 -0.390371 -1.514186 1.449091 11 1 0 -1.519021 -0.084873 0.326845 12 1 0 -0.480882 -1.113822 -0.639886 13 1 0 -0.549251 -1.096144 2.427330 14 6 0 -0.079976 -2.787948 1.333271 15 1 0 0.027025 -3.425312 2.190342 16 1 0 0.077516 -3.247955 0.374900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073431 0.000000 3 H 1.074656 1.824784 0.000000 4 C 1.316142 2.091907 2.092549 0.000000 5 C 2.504804 3.486594 2.761413 1.510318 0.000000 6 H 2.068668 2.411075 3.039012 1.075617 2.204325 7 C 3.560435 4.444156 3.835835 2.551907 1.558221 8 H 2.618544 3.689329 2.428194 2.128922 1.084478 9 H 3.223407 4.125701 3.543490 2.139210 1.085383 10 C 4.329319 5.008005 4.891805 3.127394 2.551907 11 H 3.438428 4.245006 3.631528 2.731704 2.160556 12 H 4.408143 5.368418 4.496398 3.468333 2.170118 13 H 4.084001 4.557680 4.827649 2.941711 2.915718 14 C 5.578190 6.272318 6.111515 4.329319 3.560435 15 H 6.272318 6.850837 6.916593 5.008005 4.444156 16 H 6.111515 6.916593 6.497760 4.891805 3.835835 6 7 8 9 10 6 H 0.000000 7 C 2.915718 0.000000 8 H 3.068029 2.170118 0.000000 9 H 2.524908 2.160556 1.752437 0.000000 10 C 2.941711 1.510318 3.468333 2.731704 0.000000 11 H 3.175624 1.085383 2.524094 3.042780 2.139210 12 H 3.918282 1.084478 2.426394 2.524094 2.128922 13 H 2.452107 2.204325 3.918282 3.175624 1.075617 14 C 4.084001 2.504804 4.408143 3.438428 1.316142 15 H 4.557680 3.486594 5.368418 4.245006 2.091907 16 H 4.827649 2.761413 4.496398 3.631528 2.092549 11 12 13 14 15 11 H 0.000000 12 H 1.752437 0.000000 13 H 2.524908 3.068029 0.000000 14 C 3.223407 2.618544 2.068668 0.000000 15 H 4.125701 3.689329 2.411075 1.073431 0.000000 16 H 3.543490 2.428194 3.039012 1.074656 1.824784 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.519144 2.740354 -0.328439 2 1 0 -0.514114 3.386618 -1.185510 3 1 0 -0.436254 3.219457 0.629932 4 6 0 -0.624540 1.433562 -0.444259 5 6 0 -0.624540 0.465793 0.715260 6 1 0 -0.715425 0.995678 -1.422498 7 6 0 0.624540 -0.465793 0.715260 8 1 0 -0.650705 1.023929 1.644718 9 1 0 -1.513369 -0.156019 0.677987 10 6 0 0.624540 -1.433562 -0.444259 11 1 0 1.513369 0.156019 0.677987 12 1 0 0.650705 -1.023929 1.644718 13 1 0 0.715425 -0.995678 -1.422498 14 6 0 0.519144 -2.740354 -0.328439 15 1 0 0.514114 -3.386618 -1.185510 16 1 0 0.436254 -3.219457 0.629932 --------------------------------------------------------------------- Rotational constants (GHZ): 10.6541331 1.6016447 1.5064354 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.7551515124 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) 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= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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 ints in memory in canonical form, NReq=4687432. SCF Done: E(RHF) = -231.691403371 A.U. after 11 cycles Convg = 0.4457D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000231639 0.000028406 -0.000465729 2 1 0.000133594 -0.000018200 -0.000029495 3 1 -0.000183406 0.000074022 -0.000018962 4 6 0.000356280 -0.001287344 0.000602453 5 6 -0.000324992 -0.000420594 -0.000205282 6 1 -0.000002267 0.000032314 0.000244270 7 6 0.000324992 0.000420594 -0.000205282 8 1 -0.000553560 -0.000400242 -0.000335356 9 1 0.000031064 -0.000087996 0.000208100 10 6 -0.000356280 0.001287344 0.000602453 11 1 -0.000031064 0.000087996 0.000208100 12 1 0.000553560 0.000400242 -0.000335356 13 1 0.000002267 -0.000032314 0.000244270 14 6 0.000231639 -0.000028406 -0.000465729 15 1 -0.000133594 0.000018200 -0.000029495 16 1 0.000183406 -0.000074022 -0.000018962 ------------------------------------------------------------------- Cartesian Forces: Max 0.001287344 RMS 0.000381527 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002031167 RMS 0.000407971 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.66D-04 DEPred=-3.80D-04 R= 9.62D-01 SS= 1.41D+00 RLast= 2.75D-01 DXNew= 5.0454D-01 8.2564D-01 Trust test= 9.62D-01 RLast= 2.75D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00192 0.00605 0.00649 0.01708 0.01724 Eigenvalues --- 0.03199 0.03199 0.03199 0.03229 0.04093 Eigenvalues --- 0.04105 0.05421 0.05476 0.09277 0.09417 Eigenvalues --- 0.12798 0.13952 0.15793 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16025 0.21040 0.21985 Eigenvalues --- 0.22000 0.23561 0.30319 0.31463 0.32756 Eigenvalues --- 0.35175 0.35310 0.35527 0.35559 0.36356 Eigenvalues --- 0.36624 0.36657 0.36727 0.36805 0.36830 Eigenvalues --- 0.62914 0.62925 RFO step: Lambda=-1.55314903D-04 EMin= 1.91610309D-03 Quartic linear search produced a step of 0.03029. Iteration 1 RMS(Cart)= 0.05242805 RMS(Int)= 0.00074883 Iteration 2 RMS(Cart)= 0.00103595 RMS(Int)= 0.00000189 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000188 ClnCor: largest displacement from symmetrization is 4.79D-12 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02849 -0.00005 0.00000 -0.00012 -0.00012 2.02837 R2 2.03080 0.00008 0.00000 0.00023 0.00023 2.03104 R3 2.48715 0.00019 0.00000 0.00033 0.00033 2.48748 R4 2.85409 -0.00049 0.00008 -0.00119 -0.00111 2.85298 R5 2.03262 0.00021 -0.00008 0.00019 0.00011 2.03274 R6 2.94461 -0.00203 0.00034 -0.00588 -0.00554 2.93907 R7 2.04937 0.00011 0.00005 0.00056 0.00061 2.04998 R8 2.05108 0.00007 -0.00009 -0.00021 -0.00029 2.05079 R9 2.85409 -0.00049 0.00008 -0.00119 -0.00111 2.85298 R10 2.05108 0.00007 -0.00009 -0.00021 -0.00029 2.05079 R11 2.04937 0.00011 0.00005 0.00056 0.00061 2.04998 R12 2.03262 0.00021 -0.00008 0.00019 0.00011 2.03274 R13 2.48715 0.00019 0.00000 0.00033 0.00033 2.48748 R14 2.02849 -0.00005 0.00000 -0.00012 -0.00012 2.02837 R15 2.03080 0.00008 0.00000 0.00023 0.00023 2.03104 A1 2.03005 -0.00004 -0.00001 -0.00033 -0.00033 2.02971 A2 2.12691 -0.00010 0.00000 -0.00060 -0.00060 2.12631 A3 2.12622 0.00014 0.00001 0.00093 0.00094 2.12716 A4 2.17567 -0.00078 -0.00005 -0.00388 -0.00393 2.17174 A5 2.08404 0.00026 -0.00015 0.00021 0.00005 2.08410 A6 2.02347 0.00052 0.00021 0.00367 0.00388 2.02734 A7 1.96393 -0.00057 0.00061 -0.00044 0.00017 1.96410 A8 1.90520 0.00080 -0.00061 0.00326 0.00265 1.90785 A9 1.91849 -0.00011 0.00016 -0.00061 -0.00045 1.91804 A10 1.90396 -0.00060 0.00005 -0.00576 -0.00571 1.89825 A11 1.89013 0.00038 -0.00025 0.00025 0.00000 1.89013 A12 1.88023 0.00012 0.00002 0.00340 0.00342 1.88365 A13 1.96393 -0.00057 0.00061 -0.00044 0.00017 1.96410 A14 1.89013 0.00038 -0.00025 0.00025 0.00000 1.89013 A15 1.90396 -0.00060 0.00005 -0.00576 -0.00571 1.89825 A16 1.91849 -0.00011 0.00016 -0.00061 -0.00045 1.91804 A17 1.90520 0.00080 -0.00061 0.00326 0.00265 1.90785 A18 1.88023 0.00012 0.00002 0.00340 0.00342 1.88365 A19 2.02347 0.00052 0.00021 0.00367 0.00388 2.02734 A20 2.17567 -0.00078 -0.00005 -0.00388 -0.00393 2.17174 A21 2.08404 0.00026 -0.00015 0.00021 0.00005 2.08410 A22 2.12691 -0.00010 0.00000 -0.00060 -0.00060 2.12631 A23 2.12622 0.00014 0.00001 0.00093 0.00094 2.12716 A24 2.03005 -0.00004 -0.00001 -0.00033 -0.00033 2.02971 D1 3.13044 0.00008 0.00011 0.00237 0.00249 3.13292 D2 -0.00763 0.00014 -0.00034 0.00344 0.00310 -0.00454 D3 -0.01434 0.00011 0.00011 0.00325 0.00336 -0.01099 D4 3.13077 0.00017 -0.00035 0.00432 0.00397 3.13474 D5 -1.99331 0.00036 0.00050 0.02445 0.02496 -1.96835 D6 0.12305 -0.00023 0.00055 0.01914 0.01968 0.14274 D7 2.18180 0.00032 0.00031 0.02485 0.02516 2.20697 D8 1.14487 0.00030 0.00094 0.02341 0.02436 1.16923 D9 -3.02195 -0.00028 0.00099 0.01810 0.01908 -3.00287 D10 -0.96320 0.00027 0.00075 0.02381 0.02456 -0.93864 D11 -1.17929 0.00043 0.00208 0.06390 0.06599 -1.11330 D12 0.94497 0.00019 0.00251 0.06302 0.06553 1.01050 D13 2.98682 0.00021 0.00242 0.06407 0.06649 3.05331 D14 2.98682 0.00021 0.00242 0.06407 0.06649 3.05331 D15 -1.17210 -0.00003 0.00284 0.06319 0.06603 -1.10607 D16 0.86974 0.00000 0.00275 0.06423 0.06698 0.93673 D17 0.94497 0.00019 0.00251 0.06302 0.06553 1.01050 D18 3.06924 -0.00005 0.00293 0.06214 0.06507 3.13431 D19 -1.17210 -0.00003 0.00284 0.06319 0.06603 -1.10607 D20 1.14487 0.00030 0.00094 0.02341 0.02436 1.16923 D21 -1.99331 0.00036 0.00050 0.02445 0.02496 -1.96835 D22 -0.96320 0.00027 0.00075 0.02381 0.02456 -0.93864 D23 2.18180 0.00032 0.00031 0.02485 0.02516 2.20697 D24 -3.02195 -0.00028 0.00099 0.01810 0.01908 -3.00287 D25 0.12305 -0.00023 0.00055 0.01914 0.01968 0.14274 D26 3.13044 0.00008 0.00011 0.00237 0.00249 3.13292 D27 -0.01434 0.00011 0.00011 0.00325 0.00336 -0.01099 D28 -0.00763 0.00014 -0.00034 0.00344 0.00310 -0.00454 D29 3.13077 0.00017 -0.00035 0.00432 0.00397 3.13474 Item Value Threshold Converged? Maximum Force 0.002031 0.000450 NO RMS Force 0.000408 0.000300 NO Maximum Displacement 0.135059 0.001800 NO RMS Displacement 0.052754 0.001200 NO Predicted change in Energy=-8.152728D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.076742 2.755216 1.364168 2 1 0 -0.007383 3.376158 2.235646 3 1 0 -0.129802 3.227712 0.421173 4 6 0 0.416551 1.486165 1.446171 5 6 0 0.541853 0.557787 0.262237 6 1 0 0.620721 1.055251 2.410387 7 6 0 -0.541853 -0.557787 0.262237 8 1 0 0.452372 1.131143 -0.654307 9 1 0 1.518294 0.084216 0.265989 10 6 0 -0.416551 -1.486165 1.446171 11 1 0 -1.518294 -0.084216 0.265989 12 1 0 -0.452372 -1.131143 -0.654307 13 1 0 -0.620721 -1.055251 2.410387 14 6 0 -0.076742 -2.755216 1.364168 15 1 0 0.007383 -3.376158 2.235646 16 1 0 0.129802 -3.227712 0.421173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073368 0.000000 3 H 1.074779 1.824646 0.000000 4 C 1.316316 2.091666 2.093349 0.000000 5 C 2.501854 3.484138 2.757694 1.509731 0.000000 6 H 2.068905 2.410738 3.039710 1.075678 2.206409 7 C 3.545829 4.433501 3.811174 2.549113 1.555289 8 H 2.617815 3.688265 2.427176 2.130571 1.084802 9 H 3.227741 4.128453 3.552727 2.138253 1.085229 10 C 4.270758 4.942962 4.832543 3.086876 2.549113 11 H 3.436933 4.258707 3.594559 2.757272 2.157866 12 H 4.411121 5.372672 4.501147 3.466603 2.163567 13 H 4.012566 4.477064 4.747815 2.909371 2.927118 14 C 5.512569 6.193386 6.057019 4.270758 3.545829 15 H 6.193386 6.752332 6.849980 4.942962 4.433501 16 H 6.057019 6.849980 6.460641 4.832543 3.811174 6 7 8 9 10 6 H 0.000000 7 C 2.927118 0.000000 8 H 3.070252 2.163567 0.000000 9 H 2.519323 2.157866 1.754762 0.000000 10 C 2.909371 1.509731 3.466603 2.757272 0.000000 11 H 3.236079 1.085229 2.491499 3.041255 2.138253 12 H 3.914613 1.084802 2.436493 2.491499 2.130571 13 H 2.448550 2.206409 3.914613 3.236079 1.075678 14 C 4.012566 2.501854 4.411121 3.436933 1.316316 15 H 4.477064 3.484138 5.372672 4.258707 2.091666 16 H 4.747815 2.757694 4.501147 3.594559 2.093349 11 12 13 14 15 11 H 0.000000 12 H 1.754762 0.000000 13 H 2.519323 3.070252 0.000000 14 C 3.227741 2.617815 2.068905 0.000000 15 H 4.128453 3.688265 2.410738 1.073368 0.000000 16 H 3.552727 2.427176 3.039710 1.074779 1.824646 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.444577 2.720194 -0.359196 2 1 0 -0.444262 3.346809 -1.230674 3 1 0 -0.303088 3.216070 0.583798 4 6 0 -0.611591 1.417095 -0.441200 5 6 0 -0.611591 0.480300 0.742735 6 1 0 -0.756289 0.962745 -1.405415 7 6 0 0.611591 -0.480300 0.742735 8 1 0 -0.599604 1.060472 1.659279 9 1 0 -1.515915 -0.119621 0.738982 10 6 0 0.611591 -1.417095 -0.441200 11 1 0 1.515915 0.119621 0.738982 12 1 0 0.599604 -1.060472 1.659279 13 1 0 0.756289 -0.962745 -1.405415 14 6 0 0.444577 -2.720194 -0.359196 15 1 0 0.444262 -3.346809 -1.230674 16 1 0 0.303088 -3.216070 0.583798 --------------------------------------------------------------------- Rotational constants (GHZ): 10.1925654 1.6371259 1.5320874 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 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 216.2147189525 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) 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= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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 ints in memory in canonical form, NReq=4687432. SCF Done: E(RHF) = -231.691485004 A.U. after 11 cycles Convg = 0.2806D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000310462 0.000071630 -0.000044157 2 1 -0.000022149 0.000068778 0.000013827 3 1 0.000050262 -0.000010748 0.000031127 4 6 0.000172533 0.000067796 0.000030989 5 6 -0.000230030 -0.000156671 -0.000084349 6 1 0.000216396 -0.000085183 -0.000138996 7 6 0.000230030 0.000156671 -0.000084349 8 1 0.000157543 -0.000183201 0.000026573 9 1 0.000153013 -0.000022639 0.000164985 10 6 -0.000172533 -0.000067796 0.000030989 11 1 -0.000153013 0.000022639 0.000164985 12 1 -0.000157543 0.000183201 0.000026573 13 1 -0.000216396 0.000085183 -0.000138996 14 6 0.000310462 -0.000071630 -0.000044157 15 1 0.000022149 -0.000068778 0.000013827 16 1 -0.000050262 0.000010748 0.000031127 ------------------------------------------------------------------- Cartesian Forces: Max 0.000310462 RMS 0.000131660 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000213794 RMS 0.000105803 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -8.16D-05 DEPred=-8.15D-05 R= 1.00D+00 SS= 1.41D+00 RLast= 2.14D-01 DXNew= 8.4853D-01 6.4287D-01 Trust test= 1.00D+00 RLast= 2.14D-01 DXMaxT set to 6.43D-01 ITU= 1 1 0 Eigenvalues --- 0.00209 0.00567 0.00649 0.01705 0.01726 Eigenvalues --- 0.03199 0.03199 0.03199 0.03250 0.04098 Eigenvalues --- 0.04102 0.05435 0.05524 0.09262 0.09500 Eigenvalues --- 0.12793 0.13702 0.15986 0.16000 0.16000 Eigenvalues --- 0.16000 0.16020 0.16238 0.20851 0.21994 Eigenvalues --- 0.22000 0.23530 0.30270 0.31463 0.32637 Eigenvalues --- 0.35175 0.35317 0.35559 0.35622 0.36356 Eigenvalues --- 0.36610 0.36657 0.36718 0.36805 0.36853 Eigenvalues --- 0.62897 0.62914 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-4.24877700D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.03710 -0.03710 Iteration 1 RMS(Cart)= 0.01863071 RMS(Int)= 0.00017266 Iteration 2 RMS(Cart)= 0.00030029 RMS(Int)= 0.00000063 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000063 ClnCor: largest displacement from symmetrization is 5.35D-12 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02837 0.00005 0.00000 0.00012 0.00012 2.02849 R2 2.03104 -0.00004 0.00001 -0.00005 -0.00004 2.03100 R3 2.48748 0.00020 0.00001 0.00041 0.00042 2.48790 R4 2.85298 -0.00002 -0.00004 -0.00015 -0.00019 2.85279 R5 2.03274 -0.00005 0.00000 -0.00030 -0.00030 2.03244 R6 2.93907 -0.00005 -0.00021 -0.00070 -0.00091 2.93816 R7 2.04998 -0.00013 0.00002 -0.00012 -0.00009 2.04988 R8 2.05079 0.00015 -0.00001 0.00015 0.00014 2.05093 R9 2.85298 -0.00002 -0.00004 -0.00015 -0.00019 2.85279 R10 2.05079 0.00015 -0.00001 0.00015 0.00014 2.05093 R11 2.04998 -0.00013 0.00002 -0.00012 -0.00009 2.04988 R12 2.03274 -0.00005 0.00000 -0.00030 -0.00030 2.03244 R13 2.48748 0.00020 0.00001 0.00041 0.00042 2.48790 R14 2.02837 0.00005 0.00000 0.00012 0.00012 2.02849 R15 2.03104 -0.00004 0.00001 -0.00005 -0.00004 2.03100 A1 2.02971 -0.00003 -0.00001 -0.00031 -0.00032 2.02939 A2 2.12631 0.00007 -0.00002 0.00031 0.00029 2.12660 A3 2.12716 -0.00004 0.00003 -0.00001 0.00003 2.12719 A4 2.17174 0.00003 -0.00015 -0.00093 -0.00108 2.17066 A5 2.08410 0.00016 0.00000 0.00071 0.00071 2.08481 A6 2.02734 -0.00019 0.00014 0.00022 0.00037 2.02771 A7 1.96410 0.00014 0.00001 0.00229 0.00229 1.96640 A8 1.90785 0.00004 0.00010 -0.00052 -0.00042 1.90743 A9 1.91804 -0.00015 -0.00002 -0.00050 -0.00052 1.91752 A10 1.89825 -0.00016 -0.00021 -0.00250 -0.00271 1.89554 A11 1.89013 0.00012 0.00000 0.00076 0.00076 1.89089 A12 1.88365 0.00000 0.00013 0.00040 0.00053 1.88418 A13 1.96410 0.00014 0.00001 0.00229 0.00229 1.96640 A14 1.89013 0.00012 0.00000 0.00076 0.00076 1.89089 A15 1.89825 -0.00016 -0.00021 -0.00250 -0.00271 1.89554 A16 1.91804 -0.00015 -0.00002 -0.00050 -0.00052 1.91752 A17 1.90785 0.00004 0.00010 -0.00052 -0.00042 1.90743 A18 1.88365 0.00000 0.00013 0.00040 0.00053 1.88418 A19 2.02734 -0.00019 0.00014 0.00022 0.00037 2.02771 A20 2.17174 0.00003 -0.00015 -0.00093 -0.00108 2.17066 A21 2.08410 0.00016 0.00000 0.00071 0.00071 2.08481 A22 2.12631 0.00007 -0.00002 0.00031 0.00029 2.12660 A23 2.12716 -0.00004 0.00003 -0.00001 0.00003 2.12719 A24 2.02971 -0.00003 -0.00001 -0.00031 -0.00032 2.02939 D1 3.13292 -0.00002 0.00009 -0.00006 0.00003 3.13295 D2 -0.00454 0.00001 0.00011 0.00056 0.00068 -0.00386 D3 -0.01099 -0.00005 0.00012 -0.00091 -0.00079 -0.01178 D4 3.13474 -0.00002 0.00015 -0.00029 -0.00014 3.13460 D5 -1.96835 0.00021 0.00093 0.02922 0.03015 -1.93820 D6 0.14274 0.00014 0.00073 0.02720 0.02793 0.17066 D7 2.20697 0.00007 0.00093 0.02708 0.02801 2.23498 D8 1.16923 0.00019 0.00090 0.02862 0.02952 1.19876 D9 -3.00287 0.00011 0.00071 0.02659 0.02730 -2.97557 D10 -0.93864 0.00005 0.00091 0.02647 0.02738 -0.91125 D11 -1.11330 -0.00001 0.00245 -0.00161 0.00084 -1.11246 D12 1.01050 -0.00003 0.00243 -0.00023 0.00220 1.01270 D13 3.05331 -0.00005 0.00247 -0.00070 0.00176 3.05507 D14 3.05331 -0.00005 0.00247 -0.00070 0.00176 3.05507 D15 -1.10607 -0.00007 0.00245 0.00067 0.00312 -1.10295 D16 0.93673 -0.00009 0.00249 0.00020 0.00269 0.93942 D17 1.01050 -0.00003 0.00243 -0.00023 0.00220 1.01270 D18 3.13431 -0.00004 0.00241 0.00114 0.00355 3.13786 D19 -1.10607 -0.00007 0.00245 0.00067 0.00312 -1.10295 D20 1.16923 0.00019 0.00090 0.02862 0.02952 1.19876 D21 -1.96835 0.00021 0.00093 0.02922 0.03015 -1.93820 D22 -0.93864 0.00005 0.00091 0.02647 0.02738 -0.91125 D23 2.20697 0.00007 0.00093 0.02708 0.02801 2.23498 D24 -3.00287 0.00011 0.00071 0.02659 0.02730 -2.97557 D25 0.14274 0.00014 0.00073 0.02720 0.02793 0.17066 D26 3.13292 -0.00002 0.00009 -0.00006 0.00003 3.13295 D27 -0.01099 -0.00005 0.00012 -0.00091 -0.00079 -0.01178 D28 -0.00454 0.00001 0.00011 0.00056 0.00068 -0.00386 D29 3.13474 -0.00002 0.00015 -0.00029 -0.00014 3.13460 Item Value Threshold Converged? Maximum Force 0.000214 0.000450 YES RMS Force 0.000106 0.000300 YES Maximum Displacement 0.075692 0.001800 NO RMS Displacement 0.018656 0.001200 NO Predicted change in Energy=-2.291047D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.072199 2.747774 1.365090 2 1 0 -0.003500 3.371806 2.235211 3 1 0 -0.159133 3.213081 0.424304 4 6 0 0.431765 1.483868 1.445869 5 6 0 0.546277 0.553117 0.262833 6 1 0 0.660775 1.059639 2.407287 7 6 0 -0.546277 -0.553117 0.262833 8 1 0 0.458407 1.126349 -0.653884 9 1 0 1.519206 0.072187 0.264754 10 6 0 -0.431765 -1.483868 1.445869 11 1 0 -1.519206 -0.072187 0.264754 12 1 0 -0.458407 -1.126349 -0.653884 13 1 0 -0.660775 -1.059639 2.407287 14 6 0 -0.072199 -2.747774 1.365090 15 1 0 0.003500 -3.371806 2.235211 16 1 0 0.159133 -3.213081 0.424304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073432 0.000000 3 H 1.074758 1.824500 0.000000 4 C 1.316537 2.092086 2.093545 0.000000 5 C 2.501248 3.483897 2.756644 1.509631 0.000000 6 H 2.069395 2.411843 3.040030 1.075519 2.206435 7 C 3.534595 4.426047 3.789485 2.550578 1.554808 8 H 2.618097 3.688130 2.428640 2.130139 1.084752 9 H 3.234708 4.133862 3.564757 2.137850 1.085305 10 C 4.262312 4.938020 4.814484 3.090816 2.550578 11 H 3.419867 4.247487 3.559247 2.760910 2.158061 12 H 4.400753 5.365371 4.481373 3.466209 2.161103 13 H 4.014949 4.483226 4.737088 2.930425 2.942216 14 C 5.497445 6.181512 6.035265 4.262312 3.534595 15 H 6.181512 6.743615 6.831293 4.938020 4.426047 16 H 6.035265 6.831293 6.434038 4.814484 3.789485 6 7 8 9 10 6 H 0.000000 7 C 2.942216 0.000000 8 H 3.068578 2.161103 0.000000 9 H 2.510460 2.158061 1.755121 0.000000 10 C 2.930425 1.509631 3.466209 2.760910 0.000000 11 H 3.259416 1.085305 2.488240 3.041840 2.137850 12 H 3.924523 1.084752 2.432118 2.488240 2.130139 13 H 2.497565 2.206435 3.924523 3.259416 1.075519 14 C 4.014949 2.501248 4.400753 3.419867 1.316537 15 H 4.483226 3.483897 5.365371 4.247487 2.092086 16 H 4.737088 2.756644 4.481373 3.559247 2.093545 11 12 13 14 15 11 H 0.000000 12 H 1.755121 0.000000 13 H 2.510460 3.068578 0.000000 14 C 3.234708 2.618097 2.069395 0.000000 15 H 4.133862 3.688130 2.411843 1.073432 0.000000 16 H 3.564757 2.428640 3.040030 1.074758 1.824500 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.407195 2.718394 -0.359854 2 1 0 -0.408264 3.347000 -1.229975 3 1 0 -0.234413 3.208467 0.580932 4 6 0 -0.609731 1.420040 -0.440633 5 6 0 -0.609731 0.482270 0.742403 6 1 0 -0.785225 0.971020 -1.402051 7 6 0 0.609731 -0.482270 0.742403 8 1 0 -0.592518 1.061943 1.659120 9 1 0 -1.516652 -0.113867 0.740481 10 6 0 0.609731 -1.420040 -0.440633 11 1 0 1.516652 0.113867 0.740481 12 1 0 0.592518 -1.061943 1.659120 13 1 0 0.785225 -0.971020 -1.402051 14 6 0 0.407195 -2.718394 -0.359854 15 1 0 0.408264 -3.347000 -1.229975 16 1 0 0.234413 -3.208467 0.580932 --------------------------------------------------------------------- Rotational constants (GHZ): 10.0982801 1.6423448 1.5391831 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 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 216.2687475828 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) 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= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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 ints in memory in canonical form, NReq=4687432. SCF Done: E(RHF) = -231.691512605 A.U. after 10 cycles Convg = 0.6099D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000140214 -0.000103993 0.000120959 2 1 -0.000062182 0.000002088 0.000004683 3 1 0.000077964 -0.000019655 -0.000015774 4 6 -0.000108214 0.000275867 -0.000037531 5 6 -0.000050151 0.000093092 -0.000138299 6 1 0.000118004 -0.000224179 0.000016872 7 6 0.000050151 -0.000093092 -0.000138299 8 1 0.000288089 -0.000098406 -0.000019587 9 1 0.000002573 -0.000036448 0.000068675 10 6 0.000108214 -0.000275867 -0.000037531 11 1 -0.000002573 0.000036448 0.000068675 12 1 -0.000288089 0.000098406 -0.000019587 13 1 -0.000118004 0.000224179 0.000016872 14 6 0.000140214 0.000103993 0.000120959 15 1 0.000062182 -0.000002088 0.000004683 16 1 -0.000077964 0.000019655 -0.000015774 ------------------------------------------------------------------- Cartesian Forces: Max 0.000288089 RMS 0.000118817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000715378 RMS 0.000175859 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.76D-05 DEPred=-2.29D-05 R= 1.20D+00 SS= 1.41D+00 RLast= 9.89D-02 DXNew= 1.0812D+00 2.9656D-01 Trust test= 1.20D+00 RLast= 9.89D-02 DXMaxT set to 6.43D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00162 0.00402 0.00649 0.01706 0.01740 Eigenvalues --- 0.03199 0.03199 0.03200 0.03299 0.04090 Eigenvalues --- 0.04522 0.05435 0.05537 0.09280 0.09545 Eigenvalues --- 0.12806 0.14070 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16017 0.16259 0.21998 0.22000 Eigenvalues --- 0.22722 0.28386 0.30822 0.31463 0.32765 Eigenvalues --- 0.35175 0.35292 0.35559 0.35581 0.36356 Eigenvalues --- 0.36650 0.36657 0.36784 0.36805 0.37206 Eigenvalues --- 0.62914 0.63223 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-4.83478513D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.25035 -0.19830 -0.05205 Iteration 1 RMS(Cart)= 0.01680905 RMS(Int)= 0.00008540 Iteration 2 RMS(Cart)= 0.00017169 RMS(Int)= 0.00000134 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000134 ClnCor: largest displacement from symmetrization is 6.30D-13 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02849 0.00001 0.00002 0.00004 0.00007 2.02856 R2 2.03100 -0.00001 0.00000 -0.00003 -0.00003 2.03097 R3 2.48790 -0.00009 0.00012 -0.00010 0.00003 2.48792 R4 2.85279 0.00004 -0.00010 0.00017 0.00007 2.85286 R5 2.03244 0.00013 -0.00007 0.00026 0.00020 2.03263 R6 2.93816 0.00001 -0.00052 0.00019 -0.00033 2.93784 R7 2.04988 -0.00006 0.00001 -0.00012 -0.00011 2.04977 R8 2.05093 0.00002 0.00002 -0.00004 -0.00002 2.05091 R9 2.85279 0.00004 -0.00010 0.00017 0.00007 2.85286 R10 2.05093 0.00002 0.00002 -0.00004 -0.00002 2.05091 R11 2.04988 -0.00006 0.00001 -0.00012 -0.00011 2.04977 R12 2.03244 0.00013 -0.00007 0.00026 0.00020 2.03263 R13 2.48790 -0.00009 0.00012 -0.00010 0.00003 2.48792 R14 2.02849 0.00001 0.00002 0.00004 0.00007 2.02856 R15 2.03100 -0.00001 0.00000 -0.00003 -0.00003 2.03097 A1 2.02939 0.00002 -0.00010 0.00005 -0.00005 2.02934 A2 2.12660 0.00005 0.00004 0.00036 0.00040 2.12700 A3 2.12719 -0.00006 0.00006 -0.00041 -0.00035 2.12684 A4 2.17066 0.00021 -0.00048 0.00078 0.00030 2.17096 A5 2.08481 0.00011 0.00018 0.00086 0.00104 2.08584 A6 2.02771 -0.00032 0.00029 -0.00165 -0.00136 2.02635 A7 1.96640 -0.00072 0.00058 -0.00268 -0.00210 1.96430 A8 1.90743 0.00028 0.00003 0.00206 0.00209 1.90952 A9 1.91752 0.00016 -0.00015 -0.00067 -0.00082 1.91670 A10 1.89554 0.00030 -0.00098 0.00243 0.00146 1.89700 A11 1.89089 0.00017 0.00019 -0.00065 -0.00047 1.89042 A12 1.88418 -0.00016 0.00031 -0.00041 -0.00010 1.88409 A13 1.96640 -0.00072 0.00058 -0.00268 -0.00210 1.96430 A14 1.89089 0.00017 0.00019 -0.00065 -0.00047 1.89042 A15 1.89554 0.00030 -0.00098 0.00243 0.00146 1.89700 A16 1.91752 0.00016 -0.00015 -0.00067 -0.00082 1.91670 A17 1.90743 0.00028 0.00003 0.00206 0.00209 1.90952 A18 1.88418 -0.00016 0.00031 -0.00041 -0.00010 1.88409 A19 2.02771 -0.00032 0.00029 -0.00165 -0.00136 2.02635 A20 2.17066 0.00021 -0.00048 0.00078 0.00030 2.17096 A21 2.08481 0.00011 0.00018 0.00086 0.00104 2.08584 A22 2.12660 0.00005 0.00004 0.00036 0.00040 2.12700 A23 2.12719 -0.00006 0.00006 -0.00041 -0.00035 2.12684 A24 2.02939 0.00002 -0.00010 0.00005 -0.00005 2.02934 D1 3.13295 -0.00009 0.00014 -0.00377 -0.00364 3.12932 D2 -0.00386 -0.00002 0.00033 0.00013 0.00046 -0.00340 D3 -0.01178 -0.00010 -0.00002 -0.00421 -0.00423 -0.01601 D4 3.13460 -0.00003 0.00017 -0.00030 -0.00013 3.13446 D5 -1.93820 0.00000 0.00885 0.01341 0.02225 -1.91595 D6 0.17066 0.00009 0.00802 0.01616 0.02418 0.19484 D7 2.23498 0.00016 0.00832 0.01651 0.02483 2.25980 D8 1.19876 -0.00007 0.00866 0.00963 0.01829 1.21704 D9 -2.97557 0.00003 0.00783 0.01238 0.02021 -2.95536 D10 -0.91125 0.00009 0.00813 0.01273 0.02086 -0.89039 D11 -1.11246 0.00015 0.00364 0.00459 0.00823 -1.10424 D12 1.01270 0.00000 0.00396 0.00155 0.00551 1.01821 D13 3.05507 0.00006 0.00390 0.00204 0.00594 3.06101 D14 3.05507 0.00006 0.00390 0.00204 0.00594 3.06101 D15 -1.10295 -0.00009 0.00422 -0.00100 0.00322 -1.09973 D16 0.93942 -0.00003 0.00416 -0.00052 0.00365 0.94306 D17 1.01270 0.00000 0.00396 0.00155 0.00551 1.01821 D18 3.13786 -0.00016 0.00428 -0.00148 0.00280 3.14066 D19 -1.10295 -0.00009 0.00422 -0.00100 0.00322 -1.09973 D20 1.19876 -0.00007 0.00866 0.00963 0.01829 1.21704 D21 -1.93820 0.00000 0.00885 0.01341 0.02225 -1.91595 D22 -0.91125 0.00009 0.00813 0.01273 0.02086 -0.89039 D23 2.23498 0.00016 0.00832 0.01651 0.02483 2.25980 D24 -2.97557 0.00003 0.00783 0.01238 0.02021 -2.95536 D25 0.17066 0.00009 0.00802 0.01616 0.02418 0.19484 D26 3.13295 -0.00009 0.00014 -0.00377 -0.00364 3.12932 D27 -0.01178 -0.00010 -0.00002 -0.00421 -0.00423 -0.01601 D28 -0.00386 -0.00002 0.00033 0.00013 0.00046 -0.00340 D29 3.13460 -0.00003 0.00017 -0.00030 -0.00013 3.13446 Item Value Threshold Converged? Maximum Force 0.000715 0.000450 NO RMS Force 0.000176 0.000300 YES Maximum Displacement 0.051890 0.001800 NO RMS Displacement 0.016888 0.001200 NO Predicted change in Energy=-1.161161D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.067551 2.735607 1.372063 2 1 0 -0.005202 3.355770 2.245239 3 1 0 -0.179893 3.201503 0.435695 4 6 0 0.442922 1.475733 1.443618 5 6 0 0.550045 0.549248 0.256502 6 1 0 0.688234 1.049492 2.400229 7 6 0 -0.550045 -0.549248 0.256502 8 1 0 0.466206 1.125124 -0.658865 9 1 0 1.519375 0.061121 0.256982 10 6 0 -0.442922 -1.475733 1.443618 11 1 0 -1.519375 -0.061121 0.256982 12 1 0 -0.466206 -1.125124 -0.658865 13 1 0 -0.688234 -1.049492 2.400229 14 6 0 -0.067551 -2.735607 1.372063 15 1 0 0.005202 -3.355770 2.245239 16 1 0 0.179893 -3.201503 0.435695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073467 0.000000 3 H 1.074743 1.824490 0.000000 4 C 1.316551 2.092356 2.093345 0.000000 5 C 2.501488 3.484242 2.756697 1.509667 0.000000 6 H 2.070110 2.413254 3.040426 1.075622 2.205653 7 C 3.523659 4.416005 3.773229 2.548682 1.554636 8 H 2.622452 3.692131 2.434514 2.131644 1.084693 9 H 3.240999 4.139108 3.575115 2.137284 1.085297 10 C 4.242769 4.917074 4.791830 3.081537 2.548682 11 H 3.403444 4.233324 3.531412 2.760550 2.157557 12 H 4.394862 5.359548 4.472107 3.465748 2.161986 13 H 3.994410 4.460593 4.710495 2.927692 2.947011 14 C 5.472882 6.153958 6.011546 4.242769 3.523659 15 H 6.153958 6.711549 6.804892 4.917074 4.416005 16 H 6.011546 6.804892 6.413107 4.791830 3.773229 6 7 8 9 10 6 H 0.000000 7 C 2.947011 0.000000 8 H 3.068074 2.161986 0.000000 9 H 2.502235 2.157557 1.755005 0.000000 10 C 2.927692 1.509667 3.465748 2.760550 0.000000 11 H 3.271163 1.085297 2.487667 3.041208 2.137284 12 H 3.926798 1.084693 2.435776 2.487667 2.131644 13 H 2.510060 2.205653 3.926798 3.271163 1.075622 14 C 3.994410 2.501488 4.394862 3.403444 1.316551 15 H 4.460593 3.484242 5.359548 4.233324 2.092356 16 H 4.710495 2.756697 4.472107 3.531412 2.093345 11 12 13 14 15 11 H 0.000000 12 H 1.755005 0.000000 13 H 2.502235 3.068074 0.000000 14 C 3.240999 2.622452 2.070110 0.000000 15 H 4.139108 3.692131 2.413254 1.073467 0.000000 16 H 3.575115 2.434514 3.040426 1.074743 1.824490 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.381310 2.709744 -0.367177 2 1 0 -0.380268 3.334159 -1.240353 3 1 0 -0.189015 3.200978 0.569191 4 6 0 -0.609490 1.415094 -0.438732 5 6 0 -0.609490 0.482436 0.748384 6 1 0 -0.804221 0.963498 -1.395343 7 6 0 0.609490 -0.482436 0.748384 8 1 0 -0.592350 1.064130 1.663752 9 1 0 -1.516340 -0.113795 0.747904 10 6 0 0.609490 -1.415094 -0.438732 11 1 0 1.516340 0.113795 0.747904 12 1 0 0.592350 -1.064130 1.663752 13 1 0 0.804221 -0.963498 -1.395343 14 6 0 0.381310 -2.709744 -0.367177 15 1 0 0.380268 -3.334159 -1.240353 16 1 0 0.189015 -3.200978 0.569191 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9478551 1.6545934 1.5502850 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 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 216.4299183631 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) 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= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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 ints in memory in canonical form, NReq=4687432. SCF Done: E(RHF) = -231.691526860 A.U. after 10 cycles Convg = 0.3726D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012662 -0.000106479 0.000107552 2 1 -0.000010693 -0.000026101 -0.000008532 3 1 0.000025798 -0.000005993 -0.000030809 4 6 -0.000303677 0.000271504 -0.000006560 5 6 0.000320895 0.000033542 -0.000051612 6 1 0.000067654 -0.000088033 -0.000015408 7 6 -0.000320895 -0.000033542 -0.000051612 8 1 0.000128121 -0.000022124 0.000024495 9 1 -0.000010510 -0.000024920 -0.000019126 10 6 0.000303677 -0.000271504 -0.000006560 11 1 0.000010510 0.000024920 -0.000019126 12 1 -0.000128121 0.000022124 0.000024495 13 1 -0.000067654 0.000088033 -0.000015408 14 6 -0.000012662 0.000106479 0.000107552 15 1 0.000010693 0.000026101 -0.000008532 16 1 -0.000025798 0.000005993 -0.000030809 ------------------------------------------------------------------- Cartesian Forces: Max 0.000320895 RMS 0.000117170 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000437797 RMS 0.000107686 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.43D-05 DEPred=-1.16D-05 R= 1.23D+00 SS= 1.41D+00 RLast= 7.80D-02 DXNew= 1.0812D+00 2.3397D-01 Trust test= 1.23D+00 RLast= 7.80D-02 DXMaxT set to 6.43D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00182 0.00331 0.00649 0.01707 0.01768 Eigenvalues --- 0.03199 0.03199 0.03199 0.03288 0.04102 Eigenvalues --- 0.04557 0.05437 0.05541 0.09262 0.09508 Eigenvalues --- 0.12794 0.14686 0.15787 0.16000 0.16000 Eigenvalues --- 0.16000 0.16016 0.16055 0.21995 0.22000 Eigenvalues --- 0.22378 0.25293 0.30458 0.31463 0.33383 Eigenvalues --- 0.35175 0.35508 0.35559 0.35624 0.36356 Eigenvalues --- 0.36657 0.36659 0.36789 0.36805 0.37001 Eigenvalues --- 0.62914 0.63441 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-1.73627184D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.47165 -0.56763 -0.01965 0.11563 Iteration 1 RMS(Cart)= 0.00456484 RMS(Int)= 0.00001078 Iteration 2 RMS(Cart)= 0.00002301 RMS(Int)= 0.00000086 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000086 ClnCor: largest displacement from symmetrization is 3.76D-12 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02856 -0.00002 0.00003 -0.00011 -0.00007 2.02849 R2 2.03097 0.00002 -0.00004 0.00011 0.00007 2.03104 R3 2.48792 -0.00014 -0.00007 -0.00022 -0.00028 2.48764 R4 2.85286 0.00008 0.00018 0.00014 0.00032 2.85318 R5 2.03263 0.00004 0.00011 0.00001 0.00012 2.03275 R6 2.93784 0.00019 0.00057 0.00019 0.00076 2.93860 R7 2.04977 -0.00004 -0.00011 -0.00004 -0.00016 2.04961 R8 2.05091 0.00000 0.00001 -0.00001 0.00000 2.05091 R9 2.85286 0.00008 0.00018 0.00014 0.00032 2.85318 R10 2.05091 0.00000 0.00001 -0.00001 0.00000 2.05091 R11 2.04977 -0.00004 -0.00011 -0.00004 -0.00016 2.04961 R12 2.03263 0.00004 0.00011 0.00001 0.00012 2.03275 R13 2.48792 -0.00014 -0.00007 -0.00022 -0.00028 2.48764 R14 2.02856 -0.00002 0.00003 -0.00011 -0.00007 2.02849 R15 2.03097 0.00002 -0.00004 0.00011 0.00007 2.03104 A1 2.02934 0.00002 0.00005 0.00014 0.00018 2.02953 A2 2.12700 0.00000 0.00023 -0.00020 0.00002 2.12702 A3 2.12684 -0.00003 -0.00028 0.00007 -0.00021 2.12663 A4 2.17096 0.00015 0.00070 0.00005 0.00075 2.17171 A5 2.08584 0.00003 0.00041 0.00007 0.00049 2.08633 A6 2.02635 -0.00017 -0.00112 -0.00011 -0.00123 2.02512 A7 1.96430 -0.00044 -0.00123 -0.00150 -0.00272 1.96158 A8 1.90952 0.00010 0.00072 -0.00003 0.00069 1.91021 A9 1.91670 0.00016 -0.00029 0.00114 0.00085 1.91755 A10 1.89700 0.00019 0.00161 -0.00023 0.00138 1.89838 A11 1.89042 0.00008 -0.00029 0.00040 0.00010 1.89052 A12 1.88409 -0.00009 -0.00049 0.00028 -0.00021 1.88388 A13 1.96430 -0.00044 -0.00123 -0.00150 -0.00272 1.96158 A14 1.89042 0.00008 -0.00029 0.00040 0.00010 1.89052 A15 1.89700 0.00019 0.00161 -0.00023 0.00138 1.89838 A16 1.91670 0.00016 -0.00029 0.00114 0.00085 1.91755 A17 1.90952 0.00010 0.00072 -0.00003 0.00069 1.91021 A18 1.88409 -0.00009 -0.00049 0.00028 -0.00021 1.88388 A19 2.02635 -0.00017 -0.00112 -0.00011 -0.00123 2.02512 A20 2.17096 0.00015 0.00070 0.00005 0.00075 2.17171 A21 2.08584 0.00003 0.00041 0.00007 0.00049 2.08633 A22 2.12700 0.00000 0.00023 -0.00020 0.00002 2.12702 A23 2.12684 -0.00003 -0.00028 0.00007 -0.00021 2.12663 A24 2.02934 0.00002 0.00005 0.00014 0.00018 2.02953 D1 3.12932 -0.00001 -0.00201 0.00144 -0.00056 3.12875 D2 -0.00340 -0.00001 -0.00021 -0.00041 -0.00062 -0.00402 D3 -0.01601 -0.00002 -0.00231 0.00129 -0.00102 -0.01702 D4 3.13446 -0.00002 -0.00051 -0.00057 -0.00107 3.13339 D5 -1.91595 -0.00002 0.00472 0.00124 0.00596 -1.90999 D6 0.19484 0.00000 0.00645 -0.00006 0.00639 0.20123 D7 2.25980 0.00005 0.00611 0.00094 0.00705 2.26685 D8 1.21704 -0.00002 0.00298 0.00304 0.00602 1.22306 D9 -2.95536 0.00001 0.00471 0.00174 0.00645 -2.94891 D10 -0.89039 0.00005 0.00437 0.00274 0.00711 -0.88328 D11 -1.10424 -0.00002 -0.00383 -0.00325 -0.00708 -1.11131 D12 1.01821 -0.00004 -0.00519 -0.00250 -0.00769 1.01053 D13 3.06101 0.00000 -0.00506 -0.00208 -0.00713 3.05387 D14 3.06101 0.00000 -0.00506 -0.00208 -0.00713 3.05387 D15 -1.09973 -0.00002 -0.00642 -0.00133 -0.00774 -1.10747 D16 0.94306 0.00002 -0.00628 -0.00090 -0.00719 0.93588 D17 1.01821 -0.00004 -0.00519 -0.00250 -0.00769 1.01053 D18 3.14066 -0.00006 -0.00655 -0.00175 -0.00830 3.13236 D19 -1.09973 -0.00002 -0.00642 -0.00133 -0.00774 -1.10747 D20 1.21704 -0.00002 0.00298 0.00304 0.00602 1.22306 D21 -1.91595 -0.00002 0.00472 0.00124 0.00596 -1.90999 D22 -0.89039 0.00005 0.00437 0.00274 0.00711 -0.88328 D23 2.25980 0.00005 0.00611 0.00094 0.00705 2.26685 D24 -2.95536 0.00001 0.00471 0.00174 0.00645 -2.94891 D25 0.19484 0.00000 0.00645 -0.00006 0.00639 0.20123 D26 3.12932 -0.00001 -0.00201 0.00144 -0.00056 3.12875 D27 -0.01601 -0.00002 -0.00231 0.00129 -0.00102 -0.01702 D28 -0.00340 -0.00001 -0.00021 -0.00041 -0.00062 -0.00402 D29 3.13446 -0.00002 -0.00051 -0.00057 -0.00107 3.13339 Item Value Threshold Converged? Maximum Force 0.000438 0.000450 YES RMS Force 0.000108 0.000300 YES Maximum Displacement 0.015841 0.001800 NO RMS Displacement 0.004568 0.001200 NO Predicted change in Energy=-3.095349D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.065499 2.734005 1.370833 2 1 0 -0.009095 3.354407 2.243636 3 1 0 -0.181601 3.198990 0.433876 4 6 0 0.443057 1.474989 1.443225 5 6 0 0.552508 0.547058 0.257235 6 1 0 0.689036 1.049284 2.399974 7 6 0 -0.552508 -0.547058 0.257235 8 1 0 0.474589 1.121742 -0.659304 9 1 0 1.519807 0.054939 0.261989 10 6 0 -0.443057 -1.474989 1.443225 11 1 0 -1.519807 -0.054939 0.261989 12 1 0 -0.474589 -1.121742 -0.659304 13 1 0 -0.689036 -1.049284 2.399974 14 6 0 -0.065499 -2.734005 1.370833 15 1 0 0.009095 -3.354407 2.243636 16 1 0 0.181601 -3.198990 0.433876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073428 0.000000 3 H 1.074783 1.824595 0.000000 4 C 1.316401 2.092202 2.093123 0.000000 5 C 2.502003 3.484594 2.757329 1.509838 0.000000 6 H 2.070318 2.413590 3.040524 1.075685 2.205041 7 C 3.519575 4.411634 3.768507 2.546840 1.555039 8 H 2.624539 3.694023 2.437332 2.132231 1.084609 9 H 3.243754 4.141371 3.579021 2.138049 1.085297 10 C 4.240225 4.914473 4.788865 3.080190 2.546840 11 H 3.394251 4.222892 3.522555 2.754784 2.157987 12 H 4.390893 5.355339 4.466498 3.464927 2.163299 13 H 3.992710 4.458616 4.708595 2.927279 2.946366 14 C 5.469580 6.150913 6.007645 4.240225 3.519575 15 H 6.150913 6.708838 6.801368 4.914473 4.411634 16 H 6.007645 6.801368 6.408281 4.788865 3.768507 6 7 8 9 10 6 H 0.000000 7 C 2.946366 0.000000 8 H 3.067641 2.163299 0.000000 9 H 2.499977 2.157987 1.754802 0.000000 10 C 2.927279 1.509838 3.464927 2.754784 0.000000 11 H 3.266386 1.085297 2.492182 3.041598 2.138049 12 H 3.927666 1.084609 2.436013 2.492182 2.132231 13 H 2.510592 2.205041 3.927666 3.266386 1.075685 14 C 3.992710 2.502003 4.390893 3.394251 1.316401 15 H 4.458616 3.484594 5.355339 4.222892 2.092202 16 H 4.708595 2.757329 4.466498 3.522555 2.093123 11 12 13 14 15 11 H 0.000000 12 H 1.754802 0.000000 13 H 2.499977 3.067641 0.000000 14 C 3.243754 2.624539 2.070318 0.000000 15 H 4.141371 3.694023 2.413590 1.073428 0.000000 16 H 3.579021 2.437332 3.040524 1.074783 1.824595 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.385308 2.707511 -0.366140 2 1 0 -0.383901 3.332379 -1.238944 3 1 0 -0.194377 3.198239 0.570817 4 6 0 -0.612786 1.412935 -0.438533 5 6 0 -0.612786 0.478571 0.747458 6 1 0 -0.807205 0.961347 -1.395282 7 6 0 0.612786 -0.478571 0.747458 8 1 0 -0.602722 1.058426 1.663996 9 1 0 -1.515779 -0.123469 0.742704 10 6 0 0.612786 -1.412935 -0.438533 11 1 0 1.515779 0.123469 0.742704 12 1 0 0.602722 -1.058426 1.663996 13 1 0 0.807205 -0.961347 -1.395282 14 6 0 0.385308 -2.707511 -0.366140 15 1 0 0.383901 -3.332379 -1.238944 16 1 0 0.194377 -3.198239 0.570817 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9396875 1.6562498 1.5526367 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 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 216.4705045675 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) 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 ints in memory in canonical form, NReq=4687432. SCF Done: E(RHF) = -231.691530227 A.U. after 9 cycles Convg = 0.1993D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003932 0.000012382 -0.000011436 2 1 -0.000026205 -0.000008557 0.000006097 3 1 0.000002069 0.000001077 0.000002365 4 6 0.000095508 0.000004818 0.000015561 5 6 0.000050046 0.000062460 -0.000035091 6 1 -0.000023381 0.000004122 0.000008498 7 6 -0.000050046 -0.000062460 -0.000035091 8 1 -0.000001582 0.000020702 -0.000005347 9 1 -0.000053882 0.000012141 0.000019353 10 6 -0.000095508 -0.000004818 0.000015561 11 1 0.000053882 -0.000012141 0.000019353 12 1 0.000001582 -0.000020702 -0.000005347 13 1 0.000023381 -0.000004122 0.000008498 14 6 -0.000003932 -0.000012382 -0.000011436 15 1 0.000026205 0.000008557 0.000006097 16 1 -0.000002069 -0.000001077 0.000002365 ------------------------------------------------------------------- Cartesian Forces: Max 0.000095508 RMS 0.000030722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000109841 RMS 0.000020907 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -3.37D-06 DEPred=-3.10D-06 R= 1.09D+00 SS= 1.41D+00 RLast= 3.24D-02 DXNew= 1.0812D+00 9.7291D-02 Trust test= 1.09D+00 RLast= 3.24D-02 DXMaxT set to 6.43D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00177 0.00337 0.00649 0.01708 0.01817 Eigenvalues --- 0.03199 0.03199 0.03226 0.03252 0.04116 Eigenvalues --- 0.04657 0.05439 0.05541 0.09239 0.09509 Eigenvalues --- 0.12778 0.14614 0.15875 0.16000 0.16000 Eigenvalues --- 0.16000 0.16029 0.16059 0.21956 0.21991 Eigenvalues --- 0.22000 0.23543 0.30621 0.31463 0.33293 Eigenvalues --- 0.35175 0.35476 0.35559 0.35828 0.36356 Eigenvalues --- 0.36657 0.36671 0.36805 0.36810 0.37143 Eigenvalues --- 0.62914 0.63267 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-7.89924491D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.80174 0.33844 -0.19142 0.02110 0.03015 Iteration 1 RMS(Cart)= 0.00040465 RMS(Int)= 0.00000043 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000039 ClnCor: largest displacement from symmetrization is 2.32D-12 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02849 0.00000 0.00002 -0.00002 0.00000 2.02849 R2 2.03104 0.00000 -0.00002 0.00002 0.00000 2.03104 R3 2.48764 0.00001 0.00003 -0.00002 0.00001 2.48764 R4 2.85318 0.00002 -0.00001 0.00007 0.00006 2.85324 R5 2.03275 0.00000 0.00002 -0.00001 0.00000 2.03275 R6 2.93860 0.00011 0.00002 0.00031 0.00033 2.93893 R7 2.04961 0.00002 0.00000 0.00002 0.00003 2.04964 R8 2.05091 -0.00005 0.00000 -0.00011 -0.00011 2.05080 R9 2.85318 0.00002 -0.00001 0.00007 0.00006 2.85324 R10 2.05091 -0.00005 0.00000 -0.00011 -0.00011 2.05080 R11 2.04961 0.00002 0.00000 0.00002 0.00003 2.04964 R12 2.03275 0.00000 0.00002 -0.00001 0.00000 2.03275 R13 2.48764 0.00001 0.00003 -0.00002 0.00001 2.48764 R14 2.02849 0.00000 0.00002 -0.00002 0.00000 2.02849 R15 2.03104 0.00000 -0.00002 0.00002 0.00000 2.03104 A1 2.02953 0.00000 -0.00002 0.00003 0.00001 2.02953 A2 2.12702 0.00000 0.00005 -0.00008 -0.00003 2.12699 A3 2.12663 0.00000 -0.00004 0.00006 0.00002 2.12665 A4 2.17171 -0.00001 0.00007 -0.00010 -0.00003 2.17167 A5 2.08633 -0.00001 0.00001 -0.00005 -0.00003 2.08629 A6 2.02512 0.00002 -0.00008 0.00014 0.00006 2.02518 A7 1.96158 0.00002 0.00012 -0.00013 -0.00001 1.96157 A8 1.91021 -0.00001 0.00010 -0.00009 0.00001 1.91022 A9 1.91755 -0.00001 -0.00024 0.00015 -0.00010 1.91745 A10 1.89838 0.00001 0.00024 -0.00011 0.00013 1.89850 A11 1.89052 -0.00002 -0.00012 -0.00001 -0.00013 1.89039 A12 1.88388 0.00001 -0.00010 0.00021 0.00011 1.88399 A13 1.96158 0.00002 0.00012 -0.00013 -0.00001 1.96157 A14 1.89052 -0.00002 -0.00012 -0.00001 -0.00013 1.89039 A15 1.89838 0.00001 0.00024 -0.00011 0.00013 1.89850 A16 1.91755 -0.00001 -0.00024 0.00015 -0.00010 1.91745 A17 1.91021 -0.00001 0.00010 -0.00009 0.00001 1.91022 A18 1.88388 0.00001 -0.00010 0.00021 0.00011 1.88399 A19 2.02512 0.00002 -0.00008 0.00014 0.00006 2.02518 A20 2.17171 -0.00001 0.00007 -0.00010 -0.00003 2.17167 A21 2.08633 -0.00001 0.00001 -0.00005 -0.00003 2.08629 A22 2.12702 0.00000 0.00005 -0.00008 -0.00003 2.12699 A23 2.12663 0.00000 -0.00004 0.00006 0.00002 2.12665 A24 2.02953 0.00000 -0.00002 0.00003 0.00001 2.02953 D1 3.12875 -0.00004 -0.00047 -0.00062 -0.00109 3.12766 D2 -0.00402 -0.00001 0.00006 -0.00009 -0.00003 -0.00405 D3 -0.01702 -0.00001 -0.00045 -0.00010 -0.00055 -0.01757 D4 3.13339 0.00001 0.00008 0.00043 0.00051 3.13390 D5 -1.90999 0.00000 -0.00036 0.00052 0.00016 -1.90983 D6 0.20123 0.00002 0.00010 0.00022 0.00032 0.20155 D7 2.26685 0.00002 -0.00011 0.00052 0.00040 2.26726 D8 1.22306 -0.00003 -0.00088 0.00001 -0.00087 1.22219 D9 -2.94891 -0.00001 -0.00042 -0.00029 -0.00071 -2.94961 D10 -0.88328 -0.00001 -0.00063 0.00000 -0.00062 -0.88391 D11 -1.11131 0.00001 0.00052 -0.00043 0.00009 -1.11122 D12 1.01053 0.00000 0.00021 -0.00034 -0.00013 1.01039 D13 3.05387 0.00001 0.00015 -0.00015 0.00000 3.05387 D14 3.05387 0.00001 0.00015 -0.00015 0.00000 3.05387 D15 -1.10747 0.00000 -0.00016 -0.00006 -0.00022 -1.10770 D16 0.93588 0.00000 -0.00022 0.00013 -0.00009 0.93578 D17 1.01053 0.00000 0.00021 -0.00034 -0.00013 1.01039 D18 3.13236 -0.00001 -0.00011 -0.00025 -0.00035 3.13201 D19 -1.10747 0.00000 -0.00016 -0.00006 -0.00022 -1.10770 D20 1.22306 -0.00003 -0.00088 0.00001 -0.00087 1.22219 D21 -1.90999 0.00000 -0.00036 0.00052 0.00016 -1.90983 D22 -0.88328 -0.00001 -0.00063 0.00000 -0.00062 -0.88391 D23 2.26685 0.00002 -0.00011 0.00052 0.00040 2.26726 D24 -2.94891 -0.00001 -0.00042 -0.00029 -0.00071 -2.94961 D25 0.20123 0.00002 0.00010 0.00022 0.00032 0.20155 D26 3.12875 -0.00004 -0.00047 -0.00062 -0.00109 3.12766 D27 -0.01702 -0.00001 -0.00045 -0.00010 -0.00055 -0.01757 D28 -0.00402 -0.00001 0.00006 -0.00009 -0.00003 -0.00405 D29 3.13339 0.00001 0.00008 0.00043 0.00051 3.13390 Item Value Threshold Converged? Maximum Force 0.000110 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.001367 0.001800 YES RMS Displacement 0.000405 0.001200 YES Predicted change in Energy=-1.576120D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0734 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0748 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3164 -DE/DX = 0.0 ! ! R4 R(4,5) 1.5098 -DE/DX = 0.0 ! ! R5 R(4,6) 1.0757 -DE/DX = 0.0 ! ! R6 R(5,7) 1.555 -DE/DX = 0.0001 ! ! R7 R(5,8) 1.0846 -DE/DX = 0.0 ! ! R8 R(5,9) 1.0853 -DE/DX = -0.0001 ! ! R9 R(7,10) 1.5098 -DE/DX = 0.0 ! ! R10 R(7,11) 1.0853 -DE/DX = -0.0001 ! ! R11 R(7,12) 1.0846 -DE/DX = 0.0 ! ! R12 R(10,13) 1.0757 -DE/DX = 0.0 ! ! R13 R(10,14) 1.3164 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0734 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0748 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.2833 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8693 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.847 -DE/DX = 0.0 ! ! A4 A(1,4,5) 124.4296 -DE/DX = 0.0 ! ! A5 A(1,4,6) 119.5379 -DE/DX = 0.0 ! ! A6 A(5,4,6) 116.0308 -DE/DX = 0.0 ! ! A7 A(4,5,7) 112.39 -DE/DX = 0.0 ! ! A8 A(4,5,8) 109.4471 -DE/DX = 0.0 ! ! A9 A(4,5,9) 109.8677 -DE/DX = 0.0 ! ! A10 A(7,5,8) 108.7689 -DE/DX = 0.0 ! ! A11 A(7,5,9) 108.3188 -DE/DX = 0.0 ! ! A12 A(8,5,9) 107.9381 -DE/DX = 0.0 ! ! A13 A(5,7,10) 112.39 -DE/DX = 0.0 ! ! A14 A(5,7,11) 108.3188 -DE/DX = 0.0 ! ! A15 A(5,7,12) 108.7689 -DE/DX = 0.0 ! ! A16 A(10,7,11) 109.8677 -DE/DX = 0.0 ! ! A17 A(10,7,12) 109.4471 -DE/DX = 0.0 ! ! A18 A(11,7,12) 107.9381 -DE/DX = 0.0 ! ! A19 A(7,10,13) 116.0308 -DE/DX = 0.0 ! ! A20 A(7,10,14) 124.4296 -DE/DX = 0.0 ! ! A21 A(13,10,14) 119.5379 -DE/DX = 0.0 ! ! A22 A(10,14,15) 121.8693 -DE/DX = 0.0 ! ! A23 A(10,14,16) 121.847 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.2833 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 179.2644 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -0.2302 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.9754 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 179.5301 -DE/DX = 0.0 ! ! D5 D(1,4,5,7) -109.4343 -DE/DX = 0.0 ! ! D6 D(1,4,5,8) 11.5294 -DE/DX = 0.0 ! ! D7 D(1,4,5,9) 129.8811 -DE/DX = 0.0 ! ! D8 D(6,4,5,7) 70.0763 -DE/DX = 0.0 ! ! D9 D(6,4,5,8) -168.96 -DE/DX = 0.0 ! ! D10 D(6,4,5,9) -50.6083 -DE/DX = 0.0 ! ! D11 D(4,5,7,10) -63.6736 -DE/DX = 0.0 ! ! D12 D(4,5,7,11) 57.8988 -DE/DX = 0.0 ! ! D13 D(4,5,7,12) 174.9741 -DE/DX = 0.0 ! ! D14 D(8,5,7,10) 174.9741 -DE/DX = 0.0 ! ! D15 D(8,5,7,11) -63.4535 -DE/DX = 0.0 ! ! D16 D(8,5,7,12) 53.6218 -DE/DX = 0.0 ! ! D17 D(9,5,7,10) 57.8988 -DE/DX = 0.0 ! ! D18 D(9,5,7,11) 179.4712 -DE/DX = 0.0 ! ! D19 D(9,5,7,12) -63.4535 -DE/DX = 0.0 ! ! D20 D(5,7,10,13) 70.0763 -DE/DX = 0.0 ! ! D21 D(5,7,10,14) -109.4343 -DE/DX = 0.0 ! ! D22 D(11,7,10,13) -50.6083 -DE/DX = 0.0 ! ! D23 D(11,7,10,14) 129.8811 -DE/DX = 0.0 ! ! D24 D(12,7,10,13) -168.96 -DE/DX = 0.0 ! ! D25 D(12,7,10,14) 11.5294 -DE/DX = 0.0 ! ! D26 D(7,10,14,15) 179.2644 -DE/DX = 0.0 ! ! D27 D(7,10,14,16) -0.9754 -DE/DX = 0.0 ! ! D28 D(13,10,14,15) -0.2302 -DE/DX = 0.0 ! ! D29 D(13,10,14,16) 179.5301 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.065499 2.734005 1.370833 2 1 0 -0.009095 3.354407 2.243636 3 1 0 -0.181601 3.198990 0.433876 4 6 0 0.443057 1.474989 1.443225 5 6 0 0.552508 0.547058 0.257235 6 1 0 0.689036 1.049284 2.399974 7 6 0 -0.552508 -0.547058 0.257235 8 1 0 0.474589 1.121742 -0.659304 9 1 0 1.519807 0.054939 0.261989 10 6 0 -0.443057 -1.474989 1.443225 11 1 0 -1.519807 -0.054939 0.261989 12 1 0 -0.474589 -1.121742 -0.659304 13 1 0 -0.689036 -1.049284 2.399974 14 6 0 -0.065499 -2.734005 1.370833 15 1 0 0.009095 -3.354407 2.243636 16 1 0 0.181601 -3.198990 0.433876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073428 0.000000 3 H 1.074783 1.824595 0.000000 4 C 1.316401 2.092202 2.093123 0.000000 5 C 2.502003 3.484594 2.757329 1.509838 0.000000 6 H 2.070318 2.413590 3.040524 1.075685 2.205041 7 C 3.519575 4.411634 3.768507 2.546840 1.555039 8 H 2.624539 3.694023 2.437332 2.132231 1.084609 9 H 3.243754 4.141371 3.579021 2.138049 1.085297 10 C 4.240225 4.914473 4.788865 3.080190 2.546840 11 H 3.394251 4.222892 3.522555 2.754784 2.157987 12 H 4.390893 5.355339 4.466498 3.464927 2.163299 13 H 3.992710 4.458616 4.708595 2.927279 2.946366 14 C 5.469580 6.150913 6.007645 4.240225 3.519575 15 H 6.150913 6.708838 6.801368 4.914473 4.411634 16 H 6.007645 6.801368 6.408281 4.788865 3.768507 6 7 8 9 10 6 H 0.000000 7 C 2.946366 0.000000 8 H 3.067641 2.163299 0.000000 9 H 2.499977 2.157987 1.754802 0.000000 10 C 2.927279 1.509838 3.464927 2.754784 0.000000 11 H 3.266386 1.085297 2.492182 3.041598 2.138049 12 H 3.927666 1.084609 2.436013 2.492182 2.132231 13 H 2.510592 2.205041 3.927666 3.266386 1.075685 14 C 3.992710 2.502003 4.390893 3.394251 1.316401 15 H 4.458616 3.484594 5.355339 4.222892 2.092202 16 H 4.708595 2.757329 4.466498 3.522555 2.093123 11 12 13 14 15 11 H 0.000000 12 H 1.754802 0.000000 13 H 2.499977 3.067641 0.000000 14 C 3.243754 2.624539 2.070318 0.000000 15 H 4.141371 3.694023 2.413590 1.073428 0.000000 16 H 3.579021 2.437332 3.040524 1.074783 1.824595 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.385308 2.707511 -0.366140 2 1 0 -0.383901 3.332379 -1.238944 3 1 0 -0.194377 3.198239 0.570817 4 6 0 -0.612786 1.412935 -0.438533 5 6 0 -0.612786 0.478571 0.747458 6 1 0 -0.807205 0.961347 -1.395282 7 6 0 0.612786 -0.478571 0.747458 8 1 0 -0.602722 1.058426 1.663996 9 1 0 -1.515779 -0.123469 0.742704 10 6 0 0.612786 -1.412935 -0.438533 11 1 0 1.515779 0.123469 0.742704 12 1 0 0.602722 -1.058426 1.663996 13 1 0 0.807205 -0.961347 -1.395282 14 6 0 0.385308 -2.707511 -0.366140 15 1 0 0.383901 -3.332379 -1.238944 16 1 0 0.194377 -3.198239 0.570817 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9396875 1.6562498 1.5526367 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17194 -11.17193 -11.16800 -11.16783 -11.15785 Alpha occ. eigenvalues -- -11.15785 -1.09953 -1.05163 -0.97620 -0.86651 Alpha occ. eigenvalues -- -0.77538 -0.73715 -0.65879 -0.64043 -0.61207 Alpha occ. eigenvalues -- -0.56501 -0.55838 -0.53468 -0.50901 -0.47430 Alpha occ. eigenvalues -- -0.45902 -0.37322 -0.35205 Alpha virt. eigenvalues -- 0.18515 0.18928 0.28325 0.29465 0.31105 Alpha virt. eigenvalues -- 0.32001 0.33535 0.34620 0.36224 0.37546 Alpha virt. eigenvalues -- 0.38049 0.39772 0.45095 0.49790 0.52812 Alpha virt. eigenvalues -- 0.58397 0.61660 0.85084 0.89126 0.94310 Alpha virt. eigenvalues -- 0.94644 0.98748 1.01039 1.02241 1.03413 Alpha virt. eigenvalues -- 1.09215 1.09391 1.11383 1.11963 1.13218 Alpha virt. eigenvalues -- 1.19802 1.20944 1.28294 1.30800 1.33160 Alpha virt. eigenvalues -- 1.34870 1.37780 1.39422 1.41404 1.43207 Alpha virt. eigenvalues -- 1.43665 1.45674 1.63142 1.64856 1.67798 Alpha virt. eigenvalues -- 1.72741 1.76915 1.99123 2.09033 2.35764 Alpha virt. eigenvalues -- 2.49758 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.196526 0.396486 0.399742 0.541333 -0.081019 -0.041772 2 H 0.396486 0.466156 -0.021692 -0.051307 0.002588 -0.001997 3 H 0.399742 -0.021692 0.469893 -0.054871 -0.001878 0.002280 4 C 0.541333 -0.051307 -0.054871 5.292944 0.269545 0.398313 5 C -0.081019 0.002588 -0.001878 0.269545 5.453098 -0.038335 6 H -0.041772 -0.001997 0.002280 0.398313 -0.038335 0.454062 7 C 0.000621 -0.000067 0.000052 -0.089766 0.249582 -0.000598 8 H 0.001128 0.000060 0.002309 -0.050738 0.391621 0.002160 9 H 0.001473 -0.000060 0.000056 -0.046017 0.382264 -0.000703 10 C 0.000114 0.000002 0.000000 0.000242 -0.089766 0.001727 11 H 0.001357 -0.000012 0.000085 -0.000141 -0.048018 0.000242 12 H -0.000035 0.000001 -0.000002 0.003780 -0.039419 -0.000032 13 H 0.000110 -0.000002 0.000000 0.001727 -0.000598 0.000274 14 C 0.000000 0.000000 0.000000 0.000114 0.000621 0.000110 15 H 0.000000 0.000000 0.000000 0.000002 -0.000067 -0.000002 16 H 0.000000 0.000000 0.000000 0.000000 0.000052 0.000000 7 8 9 10 11 12 1 C 0.000621 0.001128 0.001473 0.000114 0.001357 -0.000035 2 H -0.000067 0.000060 -0.000060 0.000002 -0.000012 0.000001 3 H 0.000052 0.002309 0.000056 0.000000 0.000085 -0.000002 4 C -0.089766 -0.050738 -0.046017 0.000242 -0.000141 0.003780 5 C 0.249582 0.391621 0.382264 -0.089766 -0.048018 -0.039419 6 H -0.000598 0.002160 -0.000703 0.001727 0.000242 -0.000032 7 C 5.453098 -0.039419 -0.048018 0.269545 0.382264 0.391621 8 H -0.039419 0.496431 -0.022062 0.003780 -0.000592 -0.002243 9 H -0.048018 -0.022062 0.503008 -0.000141 0.003400 -0.000592 10 C 0.269545 0.003780 -0.000141 5.292944 -0.046017 -0.050738 11 H 0.382264 -0.000592 0.003400 -0.046017 0.503008 -0.022062 12 H 0.391621 -0.002243 -0.000592 -0.050738 -0.022062 0.496431 13 H -0.038335 -0.000032 0.000242 0.398313 -0.000703 0.002160 14 C -0.081019 -0.000035 0.001357 0.541333 0.001473 0.001128 15 H 0.002588 0.000001 -0.000012 -0.051307 -0.000060 0.000060 16 H -0.001878 -0.000002 0.000085 -0.054871 0.000056 0.002309 13 14 15 16 1 C 0.000110 0.000000 0.000000 0.000000 2 H -0.000002 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.001727 0.000114 0.000002 0.000000 5 C -0.000598 0.000621 -0.000067 0.000052 6 H 0.000274 0.000110 -0.000002 0.000000 7 C -0.038335 -0.081019 0.002588 -0.001878 8 H -0.000032 -0.000035 0.000001 -0.000002 9 H 0.000242 0.001357 -0.000012 0.000085 10 C 0.398313 0.541333 -0.051307 -0.054871 11 H -0.000703 0.001473 -0.000060 0.000056 12 H 0.002160 0.001128 0.000060 0.002309 13 H 0.454062 -0.041772 -0.001997 0.002280 14 C -0.041772 5.196526 0.396486 0.399742 15 H -0.001997 0.396486 0.466156 -0.021692 16 H 0.002280 0.399742 -0.021692 0.469893 Mulliken atomic charges: 1 1 C -0.416064 2 H 0.209845 3 H 0.204025 4 C -0.215161 5 C -0.450271 6 H 0.224273 7 C -0.450271 8 H 0.217632 9 H 0.225720 10 C -0.215161 11 H 0.225720 12 H 0.217632 13 H 0.224273 14 C -0.416064 15 H 0.209845 16 H 0.204025 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.002193 4 C 0.009112 5 C -0.006919 7 C -0.006919 10 C 0.009112 14 C -0.002193 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 815.8746 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1283 Tot= 0.1283 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.3035 YY= -38.0566 ZZ= -36.5668 XY= 1.4229 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.3279 YY= 0.9191 ZZ= 2.4088 XY= 1.4229 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.6769 XYY= 0.0000 XXY= 0.0000 XXZ= 0.9017 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.1017 XYZ= 1.0599 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -135.4505 YYYY= -798.0972 ZZZZ= -147.2737 XXXY= 97.9005 XXXZ= 0.0000 YYYX= 93.9342 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -187.0264 XXZZ= -48.5937 YYZZ= -150.4788 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 25.2943 N-N= 2.164705045675D+02 E-N=-9.711284957492D+02 KE= 2.312819456063D+02 Symmetry A KE= 1.167045808069D+02 Symmetry B KE= 1.145773647994D+02 1|1|UNPC-CHWS-269|FOpt|RHF|3-21G|C6H10|CK1510|04-Mar-2013|0||# opt rhf /3-21g geom=connectivity||Title Card Required||0,1|C,0.065499074,2.734 0054529,1.3708326752|H,-0.0090950437,3.3544067155,2.2436362105|H,-0.18 16010117,3.1989900013,0.433875532|C,0.4430567197,1.474989308,1.4432253 536|C,0.5525077434,0.5470575938,0.2572345943|H,0.6890359372,1.04928428 6,2.3999742604|C,-0.5525077434,-0.5470575938,0.2572345943|H,0.47458866 01,1.121741915,-0.6593039934|H,1.5198065032,0.0549390383,0.2619888774| C,-0.4430567197,-1.474989308,1.4432253536|H,-1.5198065032,-0.054939038 3,0.2619888774|H,-0.4745886601,-1.121741915,-0.6593039934|H,-0.6890359 372,-1.049284286,2.3999742604|C,-0.065499074,-2.7340054529,1.370832675 2|H,0.0090950437,-3.3544067155,2.2436362105|H,0.1816010117,-3.19899000 13,0.433875532||Version=EM64W-G09RevC.01|State=1-A|HF=-231.6915302|RMS D=1.993e-009|RMSF=3.072e-005|Dipole=0.,0.,-0.0504934|Quadrupole=-2.184 7276,0.3938323,1.7908953,-1.3962151,0.,0.|PG=C02 [X(C6H10)]||@ IF IT'S NOT TRUE, IT'S WELL INVENTED -- DANTE Job cpu time: 0 days 0 hours 0 minutes 11.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 04 13:22:01 2013.