Entering Link 1 = C:\G09W\l1.exe PID= 272. 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 28-Jan-2013 ****************************************** %mem=250MB %chk=H:\Documents\3rd year comp part 2\anti part 2.chk -------------------------------- # opt hf/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=9,16=1,25=1,30=1,71=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=9,16=1,25=1,30=1,71=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 0.03279 -1.68838 -0.0221 C 1.3587 -1.68838 -0.02427 H -0.56083 -2.61239 -0.02019 H 1.95229 -2.61242 -0.02428 H 1.95232 -0.76437 -0.02618 C -0.79954 -0.39268 -0.0221 C -2.26699 -0.70468 -0.01935 H -0.52297 0.19949 -0.92811 H -0.51994 0.20147 0.88167 H -2.5462 -1.29891 -0.92324 H -2.54321 -1.29708 0.88665 C -3.09984 0.59068 -0.01927 C -4.42576 0.59014 -0.01734 H -2.5066 1.51493 -0.02095 H -5.01971 1.51394 -0.0173 H -5.019 -0.33411 -0.01566 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3259 estimate D2E/DX2 ! ! R2 R(1,3) 1.0983 estimate D2E/DX2 ! ! R3 R(1,6) 1.54 estimate D2E/DX2 ! ! R4 R(2,4) 1.0983 estimate D2E/DX2 ! ! R5 R(2,5) 1.0983 estimate D2E/DX2 ! ! R6 R(6,7) 1.5003 estimate D2E/DX2 ! ! R7 R(6,8) 1.1171 estimate D2E/DX2 ! ! R8 R(6,9) 1.1171 estimate D2E/DX2 ! ! R9 R(7,10) 1.1172 estimate D2E/DX2 ! ! R10 R(7,11) 1.1172 estimate D2E/DX2 ! ! R11 R(7,12) 1.54 estimate D2E/DX2 ! ! R12 R(12,13) 1.3259 estimate D2E/DX2 ! ! R13 R(12,14) 1.0983 estimate D2E/DX2 ! ! R14 R(13,15) 1.0983 estimate D2E/DX2 ! ! R15 R(13,16) 1.0983 estimate D2E/DX2 ! ! A1 A(2,1,3) 122.718 estimate D2E/DX2 ! ! A2 A(2,1,6) 122.7159 estimate D2E/DX2 ! ! A3 A(3,1,6) 114.5661 estimate D2E/DX2 ! ! A4 A(1,2,4) 122.7159 estimate D2E/DX2 ! ! A5 A(1,2,5) 122.718 estimate D2E/DX2 ! ! A6 A(4,2,5) 114.5661 estimate D2E/DX2 ! ! A7 A(1,6,7) 110.7128 estimate D2E/DX2 ! ! A8 A(1,6,8) 108.191 estimate D2E/DX2 ! ! A9 A(1,6,9) 108.1922 estimate D2E/DX2 ! ! A10 A(7,6,8) 110.7248 estimate D2E/DX2 ! ! A11 A(7,6,9) 110.7282 estimate D2E/DX2 ! ! A12 A(8,6,9) 108.193 estimate D2E/DX2 ! ! A13 A(6,7,10) 110.7071 estimate D2E/DX2 ! ! A14 A(6,7,11) 110.7081 estimate D2E/DX2 ! ! A15 A(6,7,12) 110.7359 estimate D2E/DX2 ! ! A16 A(10,7,11) 108.1987 estimate D2E/DX2 ! ! A17 A(10,7,12) 108.1971 estimate D2E/DX2 ! ! A18 A(11,7,12) 108.1957 estimate D2E/DX2 ! ! A19 A(7,12,13) 122.7159 estimate D2E/DX2 ! ! A20 A(7,12,14) 114.5661 estimate D2E/DX2 ! ! A21 A(13,12,14) 122.718 estimate D2E/DX2 ! ! A22 A(12,13,15) 122.7159 estimate D2E/DX2 ! ! A23 A(12,13,16) 122.718 estimate D2E/DX2 ! ! A24 A(15,13,16) 114.5661 estimate D2E/DX2 ! ! D1 D(3,1,2,4) -0.0002 estimate D2E/DX2 ! ! D2 D(3,1,2,5) -179.9998 estimate D2E/DX2 ! ! D3 D(6,1,2,4) -179.9988 estimate D2E/DX2 ! ! D4 D(6,1,2,5) 0.0016 estimate D2E/DX2 ! ! D5 D(2,1,6,7) -179.9988 estimate D2E/DX2 ! ! D6 D(2,1,6,8) 58.5016 estimate D2E/DX2 ! ! D7 D(2,1,6,9) -58.4943 estimate D2E/DX2 ! ! D8 D(3,1,6,7) 0.0025 estimate D2E/DX2 ! ! D9 D(3,1,6,8) -121.4971 estimate D2E/DX2 ! ! D10 D(3,1,6,9) 121.507 estimate D2E/DX2 ! ! D11 D(1,6,7,10) -59.9975 estimate D2E/DX2 ! ! D12 D(1,6,7,11) 59.992 estimate D2E/DX2 ! ! D13 D(1,6,7,12) 179.9967 estimate D2E/DX2 ! ! D14 D(8,6,7,10) 59.997 estimate D2E/DX2 ! ! D15 D(8,6,7,11) 179.9866 estimate D2E/DX2 ! ! D16 D(8,6,7,12) -60.0088 estimate D2E/DX2 ! ! D17 D(9,6,7,10) -179.9958 estimate D2E/DX2 ! ! D18 D(9,6,7,11) -60.0063 estimate D2E/DX2 ! ! D19 D(9,6,7,12) 59.9984 estimate D2E/DX2 ! ! D20 D(6,7,12,13) 179.9857 estimate D2E/DX2 ! ! D21 D(6,7,12,14) -0.0131 estimate D2E/DX2 ! ! D22 D(10,7,12,13) 58.4898 estimate D2E/DX2 ! ! D23 D(10,7,12,14) -121.509 estimate D2E/DX2 ! ! D24 D(11,7,12,13) -58.5181 estimate D2E/DX2 ! ! D25 D(11,7,12,14) 121.4832 estimate D2E/DX2 ! ! D26 D(7,12,13,15) -179.9988 estimate D2E/DX2 ! ! D27 D(7,12,13,16) 0.0016 estimate D2E/DX2 ! ! D28 D(14,12,13,15) -0.0002 estimate D2E/DX2 ! ! D29 D(14,12,13,16) -179.9998 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.032787 -1.688380 -0.022102 2 6 0 1.358701 -1.688381 -0.024265 3 1 0 -0.560828 -2.612393 -0.020187 4 1 0 1.952286 -2.612419 -0.024284 5 1 0 1.952316 -0.764368 -0.026176 6 6 0 -0.799544 -0.392685 -0.022102 7 6 0 -2.266991 -0.704683 -0.019352 8 1 0 -0.522973 0.199494 -0.928109 9 1 0 -0.519940 0.201467 0.881672 10 1 0 -2.546197 -1.298909 -0.923241 11 1 0 -2.543213 -1.297075 0.886654 12 6 0 -3.099843 0.590677 -0.019268 13 6 0 -4.425758 0.590144 -0.017344 14 1 0 -2.506601 1.514929 -0.020953 15 1 0 -5.019715 1.513942 -0.017303 16 1 0 -5.019000 -0.334109 -0.015655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.325916 0.000000 3 H 1.098263 2.130353 0.000000 4 H 2.130336 1.098267 2.513117 0.000000 5 H 2.130353 1.098263 3.119474 1.848052 0.000000 6 C 1.540000 2.517311 2.232508 3.535505 2.776850 7 C 2.501328 3.756771 2.559365 4.630527 4.219734 8 H 2.166514 2.814552 2.955074 3.853656 2.805275 9 H 2.166526 2.814523 2.955136 3.853650 2.805187 10 H 2.759510 4.025926 2.546064 4.771769 4.618125 11 H 2.759480 4.025895 2.546031 4.771734 4.618096 12 C 3.873949 5.007269 4.087329 5.981961 5.230727 13 C 5.007026 6.217048 5.019356 7.136939 6.520322 14 H 4.087748 5.020136 4.562984 6.075911 5.007710 15 H 5.981861 7.137164 6.075222 8.101587 7.334847 16 H 5.230167 6.519908 5.006586 7.334139 6.984588 6 7 8 9 10 6 C 0.000000 7 C 1.500250 0.000000 8 H 1.117146 2.164479 0.000000 9 H 1.117140 2.164517 1.809785 0.000000 10 H 2.164276 1.117174 2.517671 3.100735 0.000000 11 H 2.164288 1.117173 3.100718 2.517794 1.809899 12 C 2.501677 1.540000 2.760304 2.760267 2.166616 13 C 3.757047 2.517311 4.026640 4.026749 2.814590 14 H 2.559890 2.232508 2.547172 2.546907 2.955229 15 H 4.630885 3.535505 4.772633 4.772706 3.853718 16 H 4.219868 2.776850 4.618610 4.618828 2.805228 11 12 13 14 15 11 H 0.000000 12 C 2.166597 0.000000 13 C 2.814744 1.325916 0.000000 14 H 2.955074 1.098263 2.130353 0.000000 15 H 3.853832 2.130336 1.098267 2.513117 0.000000 16 H 2.805528 2.130353 1.098263 3.119474 1.848052 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.892542 -0.411993 -0.000023 2 6 0 -3.106112 0.122142 0.000036 3 1 0 -1.721456 -1.496849 -0.000100 4 1 0 -4.021644 -0.484480 0.000009 5 1 0 -3.277199 1.206997 0.000110 6 6 0 -0.608774 0.438618 0.000043 7 6 0 0.608650 -0.438096 -0.000076 8 1 0 -0.624318 1.093417 0.905036 9 1 0 -0.624377 1.093683 -0.904749 10 1 0 0.623859 -1.093069 0.904831 11 1 0 0.623789 -1.092951 -0.905068 12 6 0 1.892760 0.411998 -0.000093 13 6 0 3.106115 -0.122626 0.000087 14 1 0 1.722111 1.496922 -0.000245 15 1 0 4.021892 0.483627 0.000094 16 1 0 3.276764 -1.207551 0.000235 --------------------------------------------------------------------- Rotational constants (GHZ): 20.1472060 1.2908269 1.2326386 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A 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 210.3900637244 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.677481823 A.U. after 11 cycles Convg = 0.4498D-08 -V/T = 2.0036 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17927 -11.17924 -11.17515 -11.17484 -11.16424 Alpha occ. eigenvalues -- -11.16422 -1.09688 -1.04554 -0.97680 -0.84706 Alpha occ. eigenvalues -- -0.76566 -0.74193 -0.63845 -0.62458 -0.60791 Alpha occ. eigenvalues -- -0.59966 -0.55517 -0.50615 -0.49808 -0.48335 Alpha occ. eigenvalues -- -0.45238 -0.35922 -0.35869 Alpha virt. eigenvalues -- 0.16743 0.19445 0.27630 0.29000 0.29762 Alpha virt. eigenvalues -- 0.30926 0.31302 0.32230 0.35043 0.35302 Alpha virt. eigenvalues -- 0.39512 0.41583 0.46111 0.48373 0.51314 Alpha virt. eigenvalues -- 0.59037 0.59355 0.88460 0.88648 0.95312 Alpha virt. eigenvalues -- 0.95432 0.99394 1.01976 1.03563 1.06478 Alpha virt. eigenvalues -- 1.07269 1.09149 1.11363 1.11763 1.15828 Alpha virt. eigenvalues -- 1.17383 1.21664 1.27550 1.30582 1.31737 Alpha virt. eigenvalues -- 1.33626 1.37453 1.38345 1.40547 1.41861 Alpha virt. eigenvalues -- 1.43172 1.47596 1.58622 1.63265 1.63360 Alpha virt. eigenvalues -- 1.70602 1.73793 2.01664 2.05872 2.15764 Alpha virt. eigenvalues -- 2.63668 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.265647 0.549923 0.396709 -0.046726 -0.053149 0.267368 2 C 0.549923 5.197748 -0.034765 0.391276 0.398466 -0.084662 3 H 0.396709 -0.034765 0.453780 -0.001919 0.001878 -0.041310 4 H -0.046726 0.391276 -0.001919 0.472690 -0.023214 0.002431 5 H -0.053149 0.398466 0.001878 -0.023214 0.474148 -0.001695 6 C 0.267368 -0.084662 -0.041310 0.002431 -0.001695 5.469940 7 C -0.076875 0.003214 -0.002620 -0.000067 0.000031 0.222915 8 H -0.045659 -0.001658 0.001841 -0.000024 0.000802 0.386498 9 H -0.045657 -0.001657 0.001841 -0.000024 0.000802 0.386501 10 H -0.001031 0.000076 0.001310 -0.000001 0.000002 -0.045482 11 H -0.001032 0.000076 0.001311 -0.000001 0.000002 -0.045483 12 C 0.004681 -0.000069 0.000066 0.000000 0.000001 -0.076793 13 C -0.000069 0.000000 -0.000001 0.000000 0.000000 0.003212 14 H 0.000065 -0.000001 0.000003 0.000000 0.000000 -0.002615 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000067 16 H 0.000001 0.000000 0.000000 0.000000 0.000000 0.000031 7 8 9 10 11 12 1 C -0.076875 -0.045659 -0.045657 -0.001031 -0.001032 0.004681 2 C 0.003214 -0.001658 -0.001657 0.000076 0.000076 -0.000069 3 H -0.002620 0.001841 0.001841 0.001310 0.001311 0.000066 4 H -0.000067 -0.000024 -0.000024 -0.000001 -0.000001 0.000000 5 H 0.000031 0.000802 0.000802 0.000002 0.000002 0.000001 6 C 0.222915 0.386498 0.386501 -0.045482 -0.045483 -0.076793 7 C 5.469903 -0.045451 -0.045445 0.386505 0.386500 0.267399 8 H -0.045451 0.502318 -0.021836 -0.001971 0.002992 -0.001025 9 H -0.045445 -0.021836 0.502311 0.002992 -0.001970 -0.001026 10 H 0.386505 -0.001971 0.002992 0.502334 -0.021828 -0.045648 11 H 0.386500 0.002992 -0.001970 -0.021828 0.502341 -0.045651 12 C 0.267399 -0.001025 -0.001026 -0.045648 -0.045651 5.265550 13 C -0.084672 0.000076 0.000076 -0.001657 -0.001659 0.549912 14 H -0.041303 0.001308 0.001309 0.001841 0.001841 0.396705 15 H 0.002431 -0.000001 -0.000001 -0.000024 -0.000024 -0.046723 16 H -0.001693 0.000002 0.000002 0.000802 0.000802 -0.053150 13 14 15 16 1 C -0.000069 0.000065 0.000000 0.000001 2 C 0.000000 -0.000001 0.000000 0.000000 3 H -0.000001 0.000003 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.003212 -0.002615 -0.000067 0.000031 7 C -0.084672 -0.041303 0.002431 -0.001693 8 H 0.000076 0.001308 -0.000001 0.000002 9 H 0.000076 0.001309 -0.000001 0.000002 10 H -0.001657 0.001841 -0.000024 0.000802 11 H -0.001659 0.001841 -0.000024 0.000802 12 C 0.549912 0.396705 -0.046723 -0.053150 13 C 5.197759 -0.034765 0.391274 0.398466 14 H -0.034765 0.453777 -0.001919 0.001878 15 H 0.391274 -0.001919 0.472687 -0.023214 16 H 0.398466 0.001878 -0.023214 0.474143 Mulliken atomic charges: 1 1 C -0.214196 2 C -0.417966 3 H 0.221876 4 H 0.205578 5 H 0.201926 6 C -0.440788 7 C -0.440773 8 H 0.221790 9 H 0.221784 10 H 0.221780 11 H 0.221783 12 C -0.214227 13 C -0.417953 14 H 0.221876 15 H 0.205580 16 H 0.201930 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007680 2 C -0.010462 6 C 0.002786 7 C 0.002790 12 C 0.007649 13 C -0.010442 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 962.4786 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= 0.0001 Z= 0.0000 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.8567 YY= -36.5069 ZZ= -42.5872 XY= -0.5285 XZ= 0.0002 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4602 YY= 2.8100 ZZ= -3.2703 XY= -0.5285 XZ= 0.0002 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0008 YYY= 0.0002 ZZZ= 0.0001 XYY= -0.0003 XXY= 0.0006 XXZ= 0.0019 XZZ= -0.0008 YZZ= 0.0007 YYZ= -0.0004 XYZ= -0.0016 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1089.5285 YYYY= -110.1167 ZZZZ= -57.9974 XXXY= 1.3591 XXXZ= 0.0056 YYYX= -1.8080 YYYZ= -0.0016 ZZZX= -0.0003 ZZZY= 0.0005 XXYY= -199.3119 XXZZ= -236.3932 YYZZ= -28.3115 XXYZ= -0.0012 YYXZ= 0.0005 ZZXY= -2.4015 N-N= 2.103900637244D+02 E-N=-9.585958208508D+02 KE= 2.308496690894D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.004826190 0.003450150 -0.000012803 2 6 0.006130382 -0.008370988 0.000000004 3 1 0.013805874 0.010610095 -0.000033302 4 1 -0.011245717 0.013137397 0.000005130 5 1 -0.011498513 -0.012075133 0.000030525 6 6 0.035204445 0.002965844 -0.000069445 7 6 -0.035182621 -0.002984529 0.000065587 8 1 -0.006902359 -0.008645505 0.017576163 9 1 -0.006963651 -0.008684809 -0.017530111 10 1 0.006927405 0.008696783 0.017557991 11 1 0.006871831 0.008659271 -0.017595802 12 6 -0.004787131 -0.003454226 0.000005578 13 6 -0.006132552 0.008363828 0.000002403 14 1 -0.013799266 -0.010614989 0.000030501 15 1 0.011251765 -0.013132943 -0.000003675 16 1 0.011493917 0.012079754 -0.000028745 ------------------------------------------------------------------- Cartesian Forces: Max 0.035204445 RMS 0.011426272 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.021262799 RMS 0.008608337 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 --- 0.00237 0.00237 0.00763 0.01477 0.01477 Eigenvalues --- 0.03069 0.03069 0.03069 0.03069 0.04409 Eigenvalues --- 0.04411 0.05513 0.05514 0.09072 0.09074 Eigenvalues --- 0.12594 0.12597 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21954 0.21955 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.31852 Eigenvalues --- 0.31852 0.31855 0.31856 0.32351 0.33875 Eigenvalues --- 0.33875 0.33875 0.33875 0.33875 0.33875 Eigenvalues --- 0.60481 0.60481 RFO step: Lambda=-1.56718482D-02 EMin= 2.36824052D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03918778 RMS(Int)= 0.00048060 Iteration 2 RMS(Cart)= 0.00057601 RMS(Int)= 0.00025709 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00025709 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50562 -0.01661 0.00000 -0.02678 -0.02678 2.47884 R2 2.07542 -0.01639 0.00000 -0.04624 -0.04624 2.02918 R3 2.91018 -0.00459 0.00000 -0.01526 -0.01526 2.89492 R4 2.07542 -0.01713 0.00000 -0.04834 -0.04834 2.02709 R5 2.07542 -0.01637 0.00000 -0.04620 -0.04620 2.02922 R6 2.83506 0.02126 0.00000 0.06269 0.06269 2.89775 R7 2.11110 -0.02055 0.00000 -0.06147 -0.06147 2.04963 R8 2.11109 -0.02054 0.00000 -0.06147 -0.06147 2.04962 R9 2.11115 -0.02056 0.00000 -0.06153 -0.06153 2.04962 R10 2.11115 -0.02056 0.00000 -0.06152 -0.06152 2.04963 R11 2.91018 -0.00462 0.00000 -0.01535 -0.01535 2.89483 R12 2.50562 -0.01662 0.00000 -0.02678 -0.02678 2.47884 R13 2.07542 -0.01639 0.00000 -0.04624 -0.04624 2.02918 R14 2.07542 -0.01713 0.00000 -0.04834 -0.04834 2.02709 R15 2.07542 -0.01637 0.00000 -0.04620 -0.04620 2.02922 A1 2.14183 -0.00963 0.00000 -0.04970 -0.04970 2.09213 A2 2.14180 0.00705 0.00000 0.02993 0.02993 2.17172 A3 1.99956 0.00258 0.00000 0.01978 0.01978 2.01933 A4 2.14180 -0.00109 0.00000 -0.00620 -0.00620 2.13559 A5 2.14183 -0.00272 0.00000 -0.01549 -0.01549 2.12634 A6 1.99956 0.00381 0.00000 0.02169 0.02169 2.02125 A7 1.93230 0.00946 0.00000 0.04660 0.04655 1.97885 A8 1.88829 -0.00123 0.00000 0.00770 0.00793 1.89622 A9 1.88831 -0.00123 0.00000 0.00769 0.00792 1.89623 A10 1.93251 -0.00384 0.00000 -0.02263 -0.02326 1.90925 A11 1.93257 -0.00384 0.00000 -0.02268 -0.02331 1.90926 A12 1.88832 0.00059 0.00000 -0.01673 -0.01739 1.87094 A13 1.93220 -0.00380 0.00000 -0.02236 -0.02298 1.90922 A14 1.93222 -0.00380 0.00000 -0.02237 -0.02299 1.90923 A15 1.93271 0.00938 0.00000 0.04622 0.04617 1.97888 A16 1.88842 0.00057 0.00000 -0.01683 -0.01747 1.87095 A17 1.88840 -0.00122 0.00000 0.00761 0.00784 1.89623 A18 1.88837 -0.00121 0.00000 0.00764 0.00786 1.89624 A19 2.14180 0.00705 0.00000 0.02990 0.02990 2.17170 A20 1.99956 0.00258 0.00000 0.01978 0.01978 2.01933 A21 2.14183 -0.00962 0.00000 -0.04968 -0.04968 2.09216 A22 2.14180 -0.00109 0.00000 -0.00621 -0.00621 2.13559 A23 2.14183 -0.00272 0.00000 -0.01549 -0.01549 2.12634 A24 1.99956 0.00381 0.00000 0.02170 0.02170 2.02125 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 -3.14157 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D4 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00001 D5 -3.14157 0.00000 0.00000 0.00004 0.00004 -3.14153 D6 1.02105 -0.00031 0.00000 -0.00575 -0.00601 1.01504 D7 -1.02092 0.00031 0.00000 0.00576 0.00602 -1.01489 D8 0.00004 0.00000 0.00000 0.00002 0.00002 0.00007 D9 -2.12052 -0.00031 0.00000 -0.00577 -0.00603 -2.12655 D10 2.12070 0.00031 0.00000 0.00575 0.00601 2.12670 D11 -1.04715 0.00213 0.00000 0.02518 0.02485 -1.02230 D12 1.04706 -0.00213 0.00000 -0.02519 -0.02486 1.02220 D13 3.14154 0.00000 0.00000 0.00001 0.00001 3.14154 D14 1.04715 0.00428 0.00000 0.05054 0.04988 1.09702 D15 3.14136 0.00001 0.00000 0.00017 0.00016 3.14152 D16 -1.04735 0.00215 0.00000 0.02537 0.02503 -1.02232 D17 -3.14152 -0.00001 0.00000 -0.00014 -0.00013 3.14154 D18 -1.04731 -0.00428 0.00000 -0.05051 -0.04984 -1.09715 D19 1.04717 -0.00214 0.00000 -0.02531 -0.02497 1.02220 D20 3.14134 0.00000 0.00000 -0.00001 -0.00001 3.14133 D21 -0.00023 0.00000 0.00000 -0.00004 -0.00004 -0.00027 D22 1.02084 -0.00032 0.00000 -0.00586 -0.00612 1.01472 D23 -2.12073 -0.00032 0.00000 -0.00589 -0.00615 -2.12688 D24 -1.02133 0.00032 0.00000 0.00584 0.00609 -1.01524 D25 2.12028 0.00031 0.00000 0.00581 0.00606 2.12634 D26 -3.14157 0.00000 0.00000 -0.00003 -0.00003 3.14158 D27 0.00003 0.00000 0.00000 -0.00004 -0.00004 -0.00001 D28 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 D29 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 Item Value Threshold Converged? Maximum Force 0.021263 0.000450 NO RMS Force 0.008608 0.000300 NO Maximum Displacement 0.160791 0.001800 NO RMS Displacement 0.039046 0.001200 NO Predicted change in Energy=-8.279266D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.070878 -1.686027 -0.022183 2 6 0 1.382517 -1.702753 -0.024283 3 1 0 -0.475741 -2.610276 -0.020344 4 1 0 1.945068 -2.616096 -0.024246 5 1 0 1.960439 -0.797722 -0.026149 6 6 0 -0.779102 -0.411533 -0.022136 7 6 0 -2.287716 -0.686240 -0.019331 8 1 0 -0.521826 0.176883 -0.896188 9 1 0 -0.518913 0.178774 0.849773 10 1 0 -2.547873 -1.276500 -0.891281 11 1 0 -2.544957 -1.274719 0.854690 12 6 0 -3.137699 0.588192 -0.019214 13 6 0 -4.449337 0.604851 -0.017322 14 1 0 -2.591105 1.512459 -0.020812 15 1 0 -5.011932 1.518167 -0.017293 16 1 0 -5.027213 -0.300210 -0.015698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.311747 0.000000 3 H 1.073793 2.068026 0.000000 4 H 2.092277 1.072688 2.420819 0.000000 5 H 2.087951 1.073815 3.036504 1.818440 0.000000 6 C 1.531927 2.517906 2.219573 3.504455 2.766630 7 C 2.561747 3.808402 2.642947 4.651970 4.249622 8 H 2.141405 2.814209 2.921897 3.827085 2.805078 9 H 2.141411 2.814170 2.921946 3.827063 2.804990 10 H 2.789427 4.047387 2.613661 4.767892 4.615470 11 H 2.789386 4.047327 2.613628 4.767824 4.615408 12 C 3.932817 5.067624 4.161277 6.008495 5.283164 13 C 5.067592 6.271810 5.111411 7.159816 6.561442 14 H 4.161306 5.111484 4.633758 6.133665 5.104264 15 H 6.008480 7.159842 6.133602 8.092714 7.346929 16 H 5.283093 6.561390 5.104149 7.346844 7.005349 6 7 8 9 10 6 C 0.000000 7 C 1.533423 0.000000 8 H 1.084616 2.152261 0.000000 9 H 1.084613 2.152267 1.745964 0.000000 10 H 2.152239 1.084613 2.493434 3.043973 0.000000 11 H 2.152245 1.084616 3.043974 2.493496 1.745975 12 C 2.561726 1.531878 2.789454 2.789409 2.141372 13 C 3.808370 2.517842 4.047333 4.047423 2.814045 14 H 2.642934 2.219533 2.613802 2.613544 2.921965 15 H 4.651947 3.504392 4.767866 4.767913 3.826957 16 H 4.249575 2.766565 4.615344 4.615543 2.804802 11 12 13 14 15 11 H 0.000000 12 C 2.141375 0.000000 13 C 2.814223 1.311745 0.000000 14 H 2.921813 1.073796 2.068041 0.000000 15 H 3.827078 2.092272 1.072687 2.420836 0.000000 16 H 2.805145 2.087950 1.073815 3.036514 1.818441 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.926570 -0.393805 -0.000008 2 6 0 -3.133630 0.119697 0.000025 3 1 0 -1.798967 -1.459989 -0.000081 4 1 0 -4.016664 -0.489327 -0.000019 5 1 0 -3.297627 1.180915 0.000094 6 6 0 -0.634898 0.429837 0.000058 7 6 0 0.634925 -0.429777 -0.000085 8 1 0 -0.634038 1.073373 0.873128 9 1 0 -0.634087 1.073609 -0.872836 10 1 0 0.634104 -1.073492 0.872851 11 1 0 0.634007 -1.073356 -0.873123 12 6 0 1.926574 0.393807 -0.000089 13 6 0 3.133607 -0.119755 0.000086 14 1 0 1.799002 1.459998 -0.000257 15 1 0 4.016670 0.489226 0.000064 16 1 0 3.297550 -1.180981 0.000259 --------------------------------------------------------------------- Rotational constants (GHZ): 21.2319480 1.2631835 1.2097878 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A 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 210.7714030825 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 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=4687320. SCF Done: E(RHF) = -231.684986828 A.U. after 10 cycles Convg = 0.7618D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.010289549 0.004262583 0.000012541 2 6 0.005134251 0.000672110 -0.000008494 3 1 -0.000448458 -0.002125767 0.000002686 4 1 -0.000831052 -0.000976358 0.000002322 5 1 0.000600117 0.001171033 -0.000002296 6 6 0.008580015 -0.001081042 -0.000015336 7 6 -0.008560176 0.001062964 0.000013232 8 1 -0.000659780 0.001017671 -0.000765761 9 1 -0.000656673 0.001018963 0.000767284 10 1 0.000654195 -0.001021601 -0.000764786 11 1 0.000658140 -0.001018018 0.000765176 12 6 0.010281637 -0.004247478 -0.000012247 13 6 -0.005137143 -0.000665839 0.000007652 14 1 0.000444499 0.002125484 -0.000001584 15 1 0.000829865 0.000976447 -0.000001928 16 1 -0.000599889 -0.001171154 0.000001539 ------------------------------------------------------------------- Cartesian Forces: Max 0.010289549 RMS 0.003145921 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005736202 RMS 0.001763324 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -7.51D-03 DEPred=-8.28D-03 R= 9.06D-01 SS= 1.41D+00 RLast= 2.41D-01 DXNew= 5.0454D-01 7.2395D-01 Trust test= 9.06D-01 RLast= 2.41D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00763 0.01422 0.01422 Eigenvalues --- 0.03069 0.03069 0.03069 0.03069 0.04112 Eigenvalues --- 0.04112 0.05516 0.05618 0.09255 0.09425 Eigenvalues --- 0.12895 0.12896 0.15626 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16086 0.21830 0.21980 Eigenvalues --- 0.22000 0.23131 0.27041 0.28519 0.31852 Eigenvalues --- 0.31854 0.31855 0.32070 0.32561 0.33816 Eigenvalues --- 0.33875 0.33875 0.33875 0.33875 0.37001 Eigenvalues --- 0.60481 0.63034 RFO step: Lambda=-6.59996961D-04 EMin= 2.36824052D-03 Quartic linear search produced a step of -0.05254. Iteration 1 RMS(Cart)= 0.01472071 RMS(Int)= 0.00008344 Iteration 2 RMS(Cart)= 0.00010180 RMS(Int)= 0.00005207 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005207 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.47884 0.00489 0.00141 0.00507 0.00647 2.48532 R2 2.02918 0.00206 0.00243 0.00119 0.00362 2.03280 R3 2.89492 -0.00574 0.00080 -0.02052 -0.01972 2.87521 R4 2.02709 0.00040 0.00254 -0.00365 -0.00111 2.02598 R5 2.02922 0.00131 0.00243 -0.00089 0.00154 2.03075 R6 2.89775 0.00212 -0.00329 0.01236 0.00906 2.90681 R7 2.04963 0.00101 0.00323 -0.00306 0.00017 2.04980 R8 2.04962 0.00101 0.00323 -0.00305 0.00018 2.04980 R9 2.04962 0.00101 0.00323 -0.00306 0.00017 2.04980 R10 2.04963 0.00101 0.00323 -0.00306 0.00017 2.04980 R11 2.89483 -0.00571 0.00081 -0.02044 -0.01963 2.87520 R12 2.47884 0.00490 0.00141 0.00507 0.00648 2.48532 R13 2.02918 0.00206 0.00243 0.00119 0.00362 2.03280 R14 2.02709 0.00040 0.00254 -0.00365 -0.00111 2.02598 R15 2.02922 0.00131 0.00243 -0.00089 0.00154 2.03075 A1 2.09213 -0.00044 0.00261 -0.00812 -0.00550 2.08663 A2 2.17172 -0.00053 -0.00157 0.00075 -0.00082 2.17090 A3 2.01933 0.00097 -0.00104 0.00737 0.00633 2.02566 A4 2.13559 -0.00156 0.00033 -0.00986 -0.00953 2.12606 A5 2.12634 0.00066 0.00081 0.00227 0.00308 2.12943 A6 2.02125 0.00091 -0.00114 0.00759 0.00645 2.02770 A7 1.97885 -0.00461 -0.00245 -0.01637 -0.01880 1.96005 A8 1.89622 0.00208 -0.00042 0.01270 0.01218 1.90840 A9 1.89623 0.00208 -0.00042 0.01269 0.01217 1.90840 A10 1.90925 0.00060 0.00122 -0.00433 -0.00302 1.90623 A11 1.90926 0.00060 0.00122 -0.00434 -0.00303 1.90623 A12 1.87094 -0.00053 0.00091 0.00069 0.00153 1.87247 A13 1.90922 0.00060 0.00121 -0.00428 -0.00299 1.90623 A14 1.90923 0.00060 0.00121 -0.00429 -0.00300 1.90623 A15 1.97888 -0.00461 -0.00243 -0.01641 -0.01883 1.96005 A16 1.87095 -0.00053 0.00092 0.00066 0.00151 1.87246 A17 1.89623 0.00208 -0.00041 0.01269 0.01218 1.90841 A18 1.89624 0.00208 -0.00041 0.01269 0.01217 1.90841 A19 2.17170 -0.00052 -0.00157 0.00078 -0.00079 2.17090 A20 2.01933 0.00097 -0.00104 0.00737 0.00633 2.02567 A21 2.09216 -0.00045 0.00261 -0.00815 -0.00554 2.08662 A22 2.13559 -0.00156 0.00033 -0.00985 -0.00952 2.12607 A23 2.12634 0.00065 0.00081 0.00227 0.00308 2.12942 A24 2.02125 0.00091 -0.00114 0.00759 0.00645 2.02770 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D4 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D5 -3.14153 0.00000 0.00000 0.00006 0.00006 -3.14147 D6 1.01504 0.00081 0.00032 0.00736 0.00778 1.02281 D7 -1.01489 -0.00081 -0.00032 -0.00726 -0.00767 -1.02257 D8 0.00007 0.00000 0.00000 0.00006 0.00006 0.00012 D9 -2.12655 0.00081 0.00032 0.00735 0.00777 -2.11878 D10 2.12670 -0.00081 -0.00032 -0.00726 -0.00768 2.11903 D11 -1.02230 -0.00002 -0.00131 0.00209 0.00083 -1.02148 D12 1.02220 0.00002 0.00131 -0.00205 -0.00079 1.02140 D13 3.14154 0.00000 0.00000 0.00001 0.00001 3.14155 D14 1.09702 -0.00005 -0.00262 0.00418 0.00165 1.09867 D15 3.14152 0.00000 -0.00001 0.00004 0.00003 3.14155 D16 -1.02232 -0.00002 -0.00132 0.00210 0.00083 -1.02149 D17 3.14154 0.00000 0.00001 0.00002 0.00003 3.14156 D18 -1.09715 0.00005 0.00262 -0.00412 -0.00159 -1.09874 D19 1.02220 0.00002 0.00131 -0.00206 -0.00079 1.02141 D20 3.14133 0.00000 0.00000 -0.00019 -0.00019 3.14114 D21 -0.00027 0.00000 0.00000 -0.00020 -0.00020 -0.00047 D22 1.01472 0.00081 0.00032 0.00709 0.00751 1.02223 D23 -2.12688 0.00081 0.00032 0.00707 0.00750 -2.11938 D24 -1.01524 -0.00081 -0.00032 -0.00748 -0.00790 -1.02314 D25 2.12634 -0.00081 -0.00032 -0.00750 -0.00791 2.11843 D26 3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14157 D27 -0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00003 D28 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D29 3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14158 Item Value Threshold Converged? Maximum Force 0.005736 0.000450 NO RMS Force 0.001763 0.000300 NO Maximum Displacement 0.044938 0.001800 NO RMS Displacement 0.014788 0.001200 NO Predicted change in Energy=-3.549538D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.057803 -1.672617 -0.022197 2 6 0 1.372758 -1.696441 -0.024297 3 1 0 -0.489663 -2.598593 -0.020352 4 1 0 1.921341 -2.617557 -0.024230 5 1 0 1.958750 -0.795642 -0.026177 6 6 0 -0.778541 -0.401605 -0.022165 7 6 0 -2.288277 -0.696239 -0.019245 8 1 0 -0.532030 0.190716 -0.896794 9 1 0 -0.529027 0.192645 0.850301 10 1 0 -2.537798 -1.290464 -0.891724 11 1 0 -2.534780 -1.288596 0.855362 12 6 0 -3.124613 0.574771 -0.019157 13 6 0 -4.439570 0.598601 -0.017406 14 1 0 -2.577151 1.500750 -0.020632 15 1 0 -4.988152 1.519718 -0.017397 16 1 0 -5.025562 -0.302197 -0.015906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315173 0.000000 3 H 1.075711 2.069422 0.000000 4 H 2.089423 1.072100 2.411081 0.000000 5 H 2.093490 1.074629 3.040623 1.822300 0.000000 6 C 1.521494 2.510915 2.215900 3.492823 2.765509 7 C 2.541144 3.795208 2.618008 4.627350 4.248195 8 H 2.141222 2.819721 2.924072 3.829725 2.816888 9 H 2.141221 2.819637 2.924141 3.829667 2.816728 10 H 2.763922 4.026127 2.581734 4.732615 4.605754 11 H 2.763887 4.026039 2.581758 4.732530 4.605641 12 C 3.895963 5.038331 4.124707 5.970983 5.264851 13 C 5.038335 6.249034 5.081715 7.127756 6.548472 14 H 4.124712 5.081715 4.600242 6.098926 5.084078 15 H 5.970987 7.127756 6.098927 8.053458 7.322596 16 H 5.264854 6.548472 5.084077 7.322597 7.001729 6 7 8 9 10 6 C 0.000000 7 C 1.538220 0.000000 8 H 1.084707 2.154342 0.000000 9 H 1.084706 2.154341 1.747099 0.000000 10 H 2.154342 1.084705 2.493397 3.044574 0.000000 11 H 2.154340 1.084706 3.044573 2.493421 1.747090 12 C 2.541136 1.521488 2.763916 2.763882 2.141221 13 C 3.795203 2.510912 4.025986 4.026172 2.819528 14 H 2.618006 2.215900 2.581932 2.581565 2.924248 15 H 4.627346 3.492821 4.732506 4.732633 3.829596 16 H 4.248189 2.765504 4.605514 4.605867 2.816504 11 12 13 14 15 11 H 0.000000 12 C 2.141220 0.000000 13 C 2.819833 1.315174 0.000000 14 H 2.923972 1.075711 2.069417 0.000000 15 H 3.829800 2.089427 1.072100 2.411077 0.000000 16 H 2.817106 2.093488 1.074629 3.040618 1.822300 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.908625 -0.389603 0.000005 2 6 0 -3.122327 0.116962 0.000050 3 1 0 -1.779379 -1.457521 -0.000094 4 1 0 -3.994799 -0.506088 -0.000007 5 1 0 -3.296970 1.177305 0.000147 6 6 0 -0.632049 0.438224 0.000085 7 6 0 0.632053 -0.438226 -0.000169 8 1 0 -0.620707 1.080993 0.873760 9 1 0 -0.620821 1.081335 -0.873339 10 1 0 0.620842 -1.081317 0.873269 11 1 0 0.620689 -1.081025 -0.873822 12 6 0 1.908621 0.389601 -0.000144 13 6 0 3.122327 -0.116957 0.000159 14 1 0 1.779380 1.457520 -0.000415 15 1 0 3.994799 0.506093 0.000141 16 1 0 3.296970 -1.177300 0.000443 --------------------------------------------------------------------- Rotational constants (GHZ): 21.0953864 1.2759439 1.2210559 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A 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 211.2438951612 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 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=4687320. SCF Done: E(RHF) = -231.685364546 A.U. after 10 cycles Convg = 0.1233D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000755525 0.001628007 -0.000000204 2 6 0.000561946 -0.000183387 -0.000000612 3 1 -0.000045371 -0.000526542 0.000000138 4 1 0.000363685 -0.000850936 0.000000243 5 1 0.000139998 0.000433976 -0.000000532 6 6 0.002226588 -0.002068673 -0.000002034 7 6 -0.002224024 0.002066228 0.000000278 8 1 -0.000204501 0.000505417 -0.000726331 9 1 -0.000201266 0.000506939 0.000725726 10 1 0.000200712 -0.000507007 -0.000726106 11 1 0.000204797 -0.000504298 0.000728603 12 6 0.000750682 -0.001625088 0.000000393 13 6 -0.000560650 0.000182272 -0.000000964 14 1 0.000046672 0.000526235 0.000001064 15 1 -0.000363211 0.000850865 0.000000074 16 1 -0.000140533 -0.000434008 0.000000263 ------------------------------------------------------------------- Cartesian Forces: Max 0.002226588 RMS 0.000810899 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001940598 RMS 0.000482170 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 Update second derivatives using D2CorX and points 1 2 3 DE= -3.78D-04 DEPred=-3.55D-04 R= 1.06D+00 SS= 1.41D+00 RLast= 5.68D-02 DXNew= 8.4853D-01 1.7040D-01 Trust test= 1.06D+00 RLast= 5.68D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00763 0.01414 0.01414 Eigenvalues --- 0.03069 0.03069 0.03069 0.03069 0.04221 Eigenvalues --- 0.04221 0.05561 0.05677 0.08144 0.09229 Eigenvalues --- 0.12780 0.12780 0.15009 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16109 0.21143 0.21960 Eigenvalues --- 0.22000 0.24994 0.27617 0.28519 0.31852 Eigenvalues --- 0.31854 0.31855 0.32474 0.33080 0.33871 Eigenvalues --- 0.33875 0.33875 0.33875 0.35100 0.36346 Eigenvalues --- 0.60481 0.60910 RFO step: Lambda=-6.24501661D-05 EMin= 2.36823193D-03 Quartic linear search produced a step of 0.06793. Iteration 1 RMS(Cart)= 0.00390478 RMS(Int)= 0.00000926 Iteration 2 RMS(Cart)= 0.00000854 RMS(Int)= 0.00000584 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000584 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48532 0.00108 0.00044 0.00187 0.00231 2.48763 R2 2.03280 0.00048 0.00025 0.00128 0.00153 2.03433 R3 2.87521 -0.00027 -0.00134 -0.00153 -0.00287 2.87233 R4 2.02598 0.00092 -0.00008 0.00256 0.00249 2.02846 R5 2.03075 0.00044 0.00010 0.00113 0.00123 2.03199 R6 2.90681 0.00194 0.00062 0.00700 0.00761 2.91443 R7 2.04980 0.00082 0.00001 0.00235 0.00236 2.05216 R8 2.04980 0.00082 0.00001 0.00235 0.00236 2.05216 R9 2.04980 0.00082 0.00001 0.00235 0.00236 2.05215 R10 2.04980 0.00082 0.00001 0.00235 0.00236 2.05216 R11 2.87520 -0.00027 -0.00133 -0.00152 -0.00286 2.87234 R12 2.48532 0.00108 0.00044 0.00187 0.00231 2.48763 R13 2.03280 0.00048 0.00025 0.00129 0.00153 2.03433 R14 2.02598 0.00092 -0.00008 0.00256 0.00249 2.02846 R15 2.03075 0.00044 0.00010 0.00113 0.00123 2.03199 A1 2.08663 -0.00064 -0.00037 -0.00396 -0.00434 2.08229 A2 2.17090 0.00081 -0.00006 0.00412 0.00406 2.17496 A3 2.02566 -0.00017 0.00043 -0.00016 0.00027 2.02593 A4 2.12606 -0.00009 -0.00065 -0.00080 -0.00145 2.12461 A5 2.12943 -0.00008 0.00021 -0.00057 -0.00036 2.12907 A6 2.02770 0.00016 0.00044 0.00137 0.00181 2.02950 A7 1.96005 0.00064 -0.00128 0.00309 0.00182 1.96187 A8 1.90840 0.00003 0.00083 0.00216 0.00298 1.91138 A9 1.90840 0.00003 0.00083 0.00216 0.00298 1.91138 A10 1.90623 -0.00046 -0.00021 -0.00410 -0.00431 1.90192 A11 1.90623 -0.00046 -0.00021 -0.00410 -0.00430 1.90192 A12 1.87247 0.00019 0.00010 0.00068 0.00076 1.87323 A13 1.90623 -0.00046 -0.00020 -0.00409 -0.00430 1.90193 A14 1.90623 -0.00046 -0.00020 -0.00410 -0.00431 1.90192 A15 1.96005 0.00064 -0.00128 0.00309 0.00182 1.96186 A16 1.87246 0.00019 0.00010 0.00069 0.00077 1.87323 A17 1.90841 0.00003 0.00083 0.00215 0.00297 1.91138 A18 1.90841 0.00003 0.00083 0.00215 0.00297 1.91138 A19 2.17090 0.00081 -0.00005 0.00412 0.00407 2.17497 A20 2.02567 -0.00017 0.00043 -0.00016 0.00027 2.02593 A21 2.08662 -0.00064 -0.00038 -0.00396 -0.00433 2.08229 A22 2.12607 -0.00009 -0.00065 -0.00081 -0.00146 2.12461 A23 2.12942 -0.00008 0.00021 -0.00056 -0.00035 2.12907 A24 2.02770 0.00016 0.00044 0.00137 0.00181 2.02950 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 -3.14159 0.00000 0.00000 0.00001 0.00001 -3.14158 D4 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D5 -3.14147 0.00000 0.00000 0.00010 0.00011 -3.14136 D6 1.02281 0.00013 0.00053 0.00176 0.00229 1.02511 D7 -1.02257 -0.00013 -0.00052 -0.00155 -0.00208 -1.02464 D8 0.00012 0.00000 0.00000 0.00011 0.00012 0.00024 D9 -2.11878 0.00013 0.00053 0.00177 0.00230 -2.11648 D10 2.11903 -0.00013 -0.00052 -0.00154 -0.00207 2.11696 D11 -1.02148 0.00014 0.00006 0.00193 0.00199 -1.01949 D12 1.02140 -0.00014 -0.00005 -0.00190 -0.00195 1.01946 D13 3.14155 0.00000 0.00000 0.00002 0.00002 3.14157 D14 1.09867 0.00029 0.00011 0.00385 0.00396 1.10263 D15 3.14155 0.00000 0.00000 0.00002 0.00003 3.14158 D16 -1.02149 0.00014 0.00006 0.00194 0.00199 -1.01950 D17 3.14156 0.00000 0.00000 0.00001 0.00001 3.14158 D18 -1.09874 -0.00029 -0.00011 -0.00382 -0.00392 -1.10266 D19 1.02141 -0.00014 -0.00005 -0.00191 -0.00196 1.01945 D20 3.14114 0.00000 -0.00001 -0.00046 -0.00047 3.14067 D21 -0.00047 0.00000 -0.00001 -0.00046 -0.00047 -0.00095 D22 1.02223 0.00013 0.00051 0.00119 0.00171 1.02394 D23 -2.11938 0.00013 0.00051 0.00119 0.00171 -2.11768 D24 -1.02314 -0.00014 -0.00054 -0.00212 -0.00266 -1.02581 D25 2.11843 -0.00014 -0.00054 -0.00212 -0.00266 2.11577 D26 3.14157 0.00000 0.00000 -0.00001 -0.00001 3.14156 D27 -0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00004 D28 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D29 3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14158 Item Value Threshold Converged? Maximum Force 0.001941 0.000450 NO RMS Force 0.000482 0.000300 NO Maximum Displacement 0.012357 0.001800 NO RMS Displacement 0.003903 0.001200 NO Predicted change in Energy=-3.291014D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.060602 -1.670365 -0.022235 2 6 0 1.376709 -1.697930 -0.024374 3 1 0 -0.485873 -2.597867 -0.020368 4 1 0 1.922016 -2.622517 -0.024308 5 1 0 1.965280 -0.798036 -0.026280 6 6 0 -0.776478 -0.401659 -0.022190 7 6 0 -2.290338 -0.696192 -0.019058 8 1 0 -0.534268 0.192771 -0.898137 9 1 0 -0.531046 0.194831 0.851456 10 1 0 -2.535780 -1.292668 -0.892710 11 1 0 -2.532546 -1.290636 0.856882 12 6 0 -3.127414 0.572519 -0.018980 13 6 0 -4.443522 0.600094 -0.017588 14 1 0 -2.580934 1.500020 -0.020144 15 1 0 -4.988822 1.524685 -0.017570 16 1 0 -5.032101 -0.299796 -0.016411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316397 0.000000 3 H 1.076521 2.068602 0.000000 4 H 2.090804 1.073415 2.408019 0.000000 5 H 2.094940 1.075281 3.040983 1.824995 0.000000 6 C 1.519973 2.513272 2.215351 3.494865 2.770265 7 C 2.544787 3.801413 2.621538 4.631920 4.256843 8 H 2.142977 2.826667 2.925830 3.837024 2.826583 9 H 2.142974 2.826509 2.925966 3.836916 2.826279 10 H 2.764341 4.028128 2.581984 4.732290 4.610304 11 H 2.764319 4.027999 2.582109 4.732180 4.610106 12 C 3.897947 5.044016 4.126631 5.975369 5.273899 13 C 5.044020 6.257479 5.088216 7.134798 6.559542 14 H 4.126628 5.088206 4.602386 6.105071 5.094033 15 H 5.975370 7.134793 6.105078 8.059715 7.331756 16 H 5.273910 6.559550 5.094049 7.331769 7.015105 6 7 8 9 10 6 C 0.000000 7 C 1.542249 0.000000 8 H 1.085954 2.155648 0.000000 9 H 1.085954 2.155649 1.749597 0.000000 10 H 2.155654 1.085953 2.492511 3.045279 0.000000 11 H 2.155649 1.085955 3.045276 2.492518 1.749596 12 C 2.544786 1.519975 2.764332 2.764315 2.142979 13 C 3.801414 2.513277 4.027846 4.028269 2.826281 14 H 2.621536 2.215354 2.582366 2.581714 2.926177 15 H 4.631918 3.494869 4.732065 4.732387 3.836764 16 H 4.256847 2.770272 4.609834 4.610570 2.825830 11 12 13 14 15 11 H 0.000000 12 C 2.142977 0.000000 13 C 2.826904 1.316398 0.000000 14 H 2.925624 1.076521 2.068600 0.000000 15 H 3.837184 2.090804 1.073415 2.408015 0.000000 16 H 2.827044 2.094941 1.075281 3.040982 1.824995 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.910161 -0.387022 0.000017 2 6 0 -3.126581 0.116193 0.000129 3 1 0 -1.782094 -1.455899 -0.000165 4 1 0 -3.997248 -0.511628 0.000045 5 1 0 -3.304286 1.176687 0.000309 6 6 0 -0.634100 0.438802 0.000136 7 6 0 0.634099 -0.438809 -0.000372 8 1 0 -0.618178 1.081732 0.875169 9 1 0 -0.618436 1.082376 -0.874428 10 1 0 0.618450 -1.082375 0.874197 11 1 0 0.618170 -1.081751 -0.875398 12 6 0 1.910159 0.387021 -0.000286 13 6 0 3.126583 -0.116185 0.000349 14 1 0 1.782089 1.455897 -0.000808 15 1 0 3.997245 0.511642 0.000349 16 1 0 3.304296 -1.176678 0.000898 --------------------------------------------------------------------- Rotational constants (GHZ): 21.1168910 1.2727507 1.2182547 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A 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 211.0626475402 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.685395451 A.U. after 9 cycles Convg = 0.5415D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000476295 0.000053864 -0.000000744 2 6 -0.000476039 0.000006833 0.000001450 3 1 -0.000019326 0.000047028 -0.000000690 4 1 -0.000066843 0.000120689 -0.000000222 5 1 -0.000016562 -0.000079618 0.000000313 6 6 0.000212687 0.000045897 -0.000001410 7 6 -0.000214283 -0.000045381 -0.000001490 8 1 0.000039818 -0.000021149 0.000058232 9 1 0.000040579 -0.000021168 -0.000058987 10 1 -0.000041284 0.000020738 0.000060677 11 1 -0.000038322 0.000022321 -0.000056551 12 6 -0.000476487 -0.000054355 -0.000000928 13 6 0.000476555 -0.000007795 -0.000002994 14 1 0.000019735 -0.000047155 0.000003455 15 1 0.000066802 -0.000120538 0.000000830 16 1 0.000016677 0.000079790 -0.000000944 ------------------------------------------------------------------- Cartesian Forces: Max 0.000476555 RMS 0.000150512 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000560931 RMS 0.000111693 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= -3.09D-05 DEPred=-3.29D-05 R= 9.39D-01 SS= 1.41D+00 RLast= 2.03D-02 DXNew= 8.4853D-01 6.0940D-02 Trust test= 9.39D-01 RLast= 2.03D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.00763 0.01410 0.01410 Eigenvalues --- 0.03069 0.03069 0.03069 0.03069 0.04214 Eigenvalues --- 0.04214 0.05571 0.05681 0.08328 0.09229 Eigenvalues --- 0.12788 0.12788 0.14902 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16123 0.20405 0.21965 Eigenvalues --- 0.22000 0.24481 0.27131 0.28519 0.31852 Eigenvalues --- 0.31854 0.31855 0.32445 0.33008 0.33870 Eigenvalues --- 0.33875 0.33875 0.33875 0.36077 0.36395 Eigenvalues --- 0.60481 0.65772 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.17212179D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.94554 0.05446 Iteration 1 RMS(Cart)= 0.00064940 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48763 -0.00056 -0.00013 -0.00070 -0.00082 2.48681 R2 2.03433 -0.00003 -0.00008 0.00004 -0.00004 2.03429 R3 2.87233 -0.00018 0.00016 -0.00083 -0.00068 2.87166 R4 2.02846 -0.00014 -0.00014 -0.00018 -0.00031 2.02815 R5 2.03199 -0.00008 -0.00007 -0.00011 -0.00018 2.03181 R6 2.91443 0.00022 -0.00041 0.00126 0.00084 2.91527 R7 2.05216 -0.00005 -0.00013 0.00005 -0.00008 2.05208 R8 2.05216 -0.00005 -0.00013 0.00005 -0.00008 2.05208 R9 2.05215 -0.00005 -0.00013 0.00005 -0.00008 2.05207 R10 2.05216 -0.00005 -0.00013 0.00005 -0.00008 2.05208 R11 2.87234 -0.00018 0.00016 -0.00084 -0.00068 2.87166 R12 2.48763 -0.00056 -0.00013 -0.00070 -0.00082 2.48681 R13 2.03433 -0.00003 -0.00008 0.00004 -0.00004 2.03429 R14 2.02846 -0.00014 -0.00014 -0.00018 -0.00031 2.02815 R15 2.03199 -0.00008 -0.00007 -0.00011 -0.00018 2.03181 A1 2.08229 0.00004 0.00024 -0.00011 0.00013 2.08242 A2 2.17496 0.00000 -0.00022 0.00034 0.00012 2.17509 A3 2.02593 -0.00004 -0.00001 -0.00024 -0.00025 2.02568 A4 2.12461 -0.00002 0.00008 -0.00020 -0.00013 2.12449 A5 2.12907 0.00004 0.00002 0.00020 0.00022 2.12929 A6 2.02950 -0.00002 -0.00010 0.00001 -0.00009 2.02941 A7 1.96187 -0.00008 -0.00010 -0.00018 -0.00028 1.96159 A8 1.91138 0.00000 -0.00016 0.00007 -0.00009 1.91129 A9 1.91138 0.00000 -0.00016 0.00007 -0.00009 1.91129 A10 1.90192 0.00006 0.00023 0.00010 0.00033 1.90226 A11 1.90192 0.00006 0.00023 0.00010 0.00034 1.90226 A12 1.87323 -0.00003 -0.00004 -0.00017 -0.00021 1.87303 A13 1.90193 0.00006 0.00023 0.00010 0.00034 1.90227 A14 1.90192 0.00006 0.00023 0.00009 0.00033 1.90225 A15 1.96186 -0.00008 -0.00010 -0.00017 -0.00027 1.96159 A16 1.87323 -0.00003 -0.00004 -0.00016 -0.00020 1.87303 A17 1.91138 0.00000 -0.00016 0.00007 -0.00009 1.91129 A18 1.91138 0.00000 -0.00016 0.00007 -0.00009 1.91128 A19 2.17497 0.00000 -0.00022 0.00034 0.00012 2.17509 A20 2.02593 -0.00004 -0.00001 -0.00024 -0.00025 2.02568 A21 2.08229 0.00004 0.00024 -0.00010 0.00014 2.08242 A22 2.12461 -0.00002 0.00008 -0.00021 -0.00013 2.12448 A23 2.12907 0.00004 0.00002 0.00020 0.00022 2.12929 A24 2.02950 -0.00002 -0.00010 0.00001 -0.00009 2.02941 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 -3.14158 0.00000 0.00000 0.00001 0.00001 -3.14158 D4 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 D5 -3.14136 0.00000 -0.00001 0.00021 0.00020 -3.14116 D6 1.02511 -0.00002 -0.00012 0.00015 0.00003 1.02513 D7 -1.02464 0.00002 0.00011 0.00027 0.00038 -1.02426 D8 0.00024 0.00000 -0.00001 0.00021 0.00021 0.00044 D9 -2.11648 -0.00002 -0.00013 0.00015 0.00003 -2.11645 D10 2.11696 0.00002 0.00011 0.00027 0.00038 2.11734 D11 -1.01949 -0.00001 -0.00011 0.00005 -0.00005 -1.01955 D12 1.01946 0.00001 0.00011 -0.00003 0.00007 1.01953 D13 3.14157 0.00000 0.00000 0.00001 0.00000 3.14157 D14 1.10263 -0.00003 -0.00022 0.00010 -0.00012 1.10251 D15 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D16 -1.01950 -0.00001 -0.00011 0.00005 -0.00006 -1.01955 D17 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D18 -1.10266 0.00003 0.00021 -0.00007 0.00014 -1.10252 D19 1.01945 0.00001 0.00011 -0.00004 0.00007 1.01952 D20 3.14067 0.00000 0.00003 -0.00091 -0.00088 3.13978 D21 -0.00095 0.00000 0.00003 -0.00094 -0.00091 -0.00186 D22 1.02394 -0.00002 -0.00009 -0.00097 -0.00106 1.02287 D23 -2.11768 -0.00002 -0.00009 -0.00100 -0.00110 -2.11877 D24 -1.02581 0.00002 0.00014 -0.00086 -0.00071 -1.02652 D25 2.11577 0.00002 0.00015 -0.00089 -0.00074 2.11502 D26 3.14156 0.00000 0.00000 -0.00004 -0.00004 3.14152 D27 -0.00004 0.00000 0.00000 -0.00004 -0.00004 -0.00008 D28 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 D29 3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14157 Item Value Threshold Converged? Maximum Force 0.000561 0.000450 NO RMS Force 0.000112 0.000300 YES Maximum Displacement 0.001849 0.001800 NO RMS Displacement 0.000649 0.001200 YES Predicted change in Energy=-8.635146D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.060537 -1.669878 -0.022290 2 6 0 1.376205 -1.697649 -0.024500 3 1 0 -0.486200 -2.597200 -0.020357 4 1 0 1.921160 -2.622251 -0.024435 5 1 0 1.965069 -0.798058 -0.026469 6 6 0 -0.776293 -0.401436 -0.022248 7 6 0 -2.290521 -0.696409 -0.018727 8 1 0 -0.534071 0.192847 -0.898241 9 1 0 -0.530452 0.195171 0.851153 10 1 0 -2.536370 -1.293010 -0.892128 11 1 0 -2.532738 -1.290697 0.857267 12 6 0 -3.127350 0.572034 -0.018660 13 6 0 -4.443019 0.599807 -0.017932 14 1 0 -2.580609 1.499356 -0.019208 15 1 0 -4.987972 1.524410 -0.017853 16 1 0 -5.031887 -0.299784 -0.017390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315963 0.000000 3 H 1.076500 2.068275 0.000000 4 H 2.090200 1.073249 2.407494 0.000000 5 H 2.094595 1.075188 3.040669 1.824722 0.000000 6 C 1.519615 2.512652 2.214844 3.494034 2.769908 7 C 2.544628 3.800973 2.620798 4.631108 4.256811 8 H 2.142567 2.826049 2.925292 3.836206 2.826231 9 H 2.142564 2.825753 2.925546 3.836004 2.825659 10 H 2.764521 4.027996 2.581490 4.731738 4.610563 11 H 2.764502 4.027773 2.581761 4.731558 4.610200 12 C 3.897282 5.043164 4.125496 5.974190 5.273513 13 C 5.043165 6.256334 5.086971 7.133336 6.558787 14 H 4.125494 5.086968 4.600903 6.103572 5.093265 15 H 5.974190 7.133334 6.103574 8.057974 7.330669 16 H 5.273515 6.558789 5.093269 7.330673 7.014681 6 7 8 9 10 6 C 0.000000 7 C 1.542696 0.000000 8 H 1.085913 2.156255 0.000000 9 H 1.085913 2.156259 1.749399 0.000000 10 H 2.156262 1.085911 2.493393 3.045885 0.000000 11 H 2.156254 1.085915 3.045879 2.493389 1.749400 12 C 2.544627 1.519615 2.764514 2.764504 2.142567 13 C 3.800972 2.512653 4.027460 4.028303 2.825294 14 H 2.620797 2.214844 2.582243 2.581002 2.925961 15 H 4.631106 3.494035 4.731318 4.731969 3.835696 16 H 4.256811 2.769909 4.609656 4.611102 2.824760 11 12 13 14 15 11 H 0.000000 12 C 2.142563 0.000000 13 C 2.826509 1.315962 0.000000 14 H 2.924875 1.076500 2.068275 0.000000 15 H 3.836513 2.090200 1.073249 2.407494 0.000000 16 H 2.827132 2.094595 1.075188 3.040669 1.824722 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.909871 -0.386775 0.000033 2 6 0 -3.126017 0.115964 0.000268 3 1 0 -1.781395 -1.455581 -0.000327 4 1 0 -3.996311 -0.512090 0.000116 5 1 0 -3.304208 1.176283 0.000623 6 6 0 -0.634220 0.439023 0.000245 7 6 0 0.634220 -0.439025 -0.000740 8 1 0 -0.618428 1.081732 0.875393 9 1 0 -0.618940 1.082963 -0.874005 10 1 0 0.618950 -1.082963 0.873510 11 1 0 0.618422 -1.081736 -0.875889 12 6 0 1.909871 0.386775 -0.000553 13 6 0 3.126017 -0.115962 0.000694 14 1 0 1.781393 1.455580 -0.001578 15 1 0 3.996310 0.512094 0.000702 16 1 0 3.304210 -1.176280 0.001766 --------------------------------------------------------------------- Rotational constants (GHZ): 21.1188354 1.2731597 1.2186319 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A 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 211.0917355437 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.685396213 A.U. after 8 cycles Convg = 0.4165D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000001863 -0.000051048 0.000000925 2 6 0.000010891 -0.000012411 0.000001080 3 1 -0.000005700 0.000013661 -0.000001437 4 1 0.000019425 0.000015131 -0.000000404 5 1 0.000015634 -0.000011548 0.000000355 6 6 -0.000031212 0.000010050 -0.000002333 7 6 0.000030974 -0.000009962 -0.000004277 8 1 -0.000026684 -0.000003336 0.000016692 9 1 -0.000024765 -0.000002991 -0.000017625 10 1 0.000022681 0.000001399 0.000020957 11 1 0.000028988 0.000004834 -0.000013428 12 6 -0.000001630 0.000050993 -0.000001540 13 6 -0.000010997 0.000012497 -0.000004928 14 1 0.000005603 -0.000013671 0.000006299 15 1 -0.000019485 -0.000015139 0.000001540 16 1 -0.000015588 0.000011542 -0.000001875 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051048 RMS 0.000017283 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000061767 RMS 0.000018777 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= -7.62D-07 DEPred=-8.64D-07 R= 8.82D-01 Trust test= 8.82D-01 RLast= 3.12D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00230 0.00237 0.00763 0.01410 0.01410 Eigenvalues --- 0.03068 0.03069 0.03069 0.03069 0.04215 Eigenvalues --- 0.04215 0.05570 0.05666 0.08309 0.09228 Eigenvalues --- 0.12787 0.12787 0.15136 0.15890 0.16000 Eigenvalues --- 0.16000 0.16000 0.16150 0.20523 0.21964 Eigenvalues --- 0.22000 0.25009 0.28519 0.29165 0.31852 Eigenvalues --- 0.31854 0.31855 0.32623 0.32944 0.33875 Eigenvalues --- 0.33875 0.33875 0.33876 0.35559 0.37044 Eigenvalues --- 0.60481 0.68121 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-4.49397146D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.87876 0.11314 0.00810 Iteration 1 RMS(Cart)= 0.00075351 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48681 0.00005 0.00008 -0.00006 0.00002 2.48682 R2 2.03429 -0.00001 -0.00001 -0.00002 -0.00002 2.03427 R3 2.87166 0.00006 0.00011 0.00005 0.00015 2.87181 R4 2.02815 0.00000 0.00002 -0.00005 -0.00003 2.02812 R5 2.03181 0.00000 0.00001 -0.00002 -0.00001 2.03180 R6 2.91527 -0.00005 -0.00016 0.00005 -0.00012 2.91516 R7 2.05208 -0.00002 -0.00001 -0.00005 -0.00006 2.05202 R8 2.05208 -0.00002 -0.00001 -0.00005 -0.00006 2.05201 R9 2.05207 -0.00002 -0.00001 -0.00006 -0.00007 2.05201 R10 2.05208 -0.00002 -0.00001 -0.00005 -0.00006 2.05202 R11 2.87166 0.00006 0.00011 0.00005 0.00015 2.87181 R12 2.48681 0.00005 0.00008 -0.00006 0.00002 2.48682 R13 2.03429 -0.00001 -0.00001 -0.00002 -0.00002 2.03427 R14 2.02815 0.00000 0.00002 -0.00005 -0.00003 2.02812 R15 2.03181 0.00000 0.00001 -0.00002 -0.00001 2.03180 A1 2.08242 0.00000 0.00002 0.00005 0.00007 2.08249 A2 2.17509 0.00001 -0.00005 0.00009 0.00004 2.17513 A3 2.02568 -0.00002 0.00003 -0.00014 -0.00011 2.02557 A4 2.12449 0.00002 0.00003 0.00008 0.00010 2.12459 A5 2.12929 0.00001 -0.00002 0.00010 0.00007 2.12936 A6 2.02941 -0.00003 0.00000 -0.00017 -0.00018 2.02924 A7 1.96159 0.00001 0.00002 0.00000 0.00002 1.96161 A8 1.91129 0.00001 -0.00001 0.00013 0.00011 1.91140 A9 1.91129 0.00001 -0.00001 0.00012 0.00011 1.91139 A10 1.90226 -0.00002 -0.00001 -0.00011 -0.00012 1.90214 A11 1.90226 -0.00002 -0.00001 -0.00011 -0.00012 1.90214 A12 1.87303 0.00000 0.00002 -0.00003 -0.00001 1.87301 A13 1.90227 -0.00002 -0.00001 -0.00011 -0.00011 1.90216 A14 1.90225 -0.00002 0.00000 -0.00012 -0.00013 1.90212 A15 1.96159 0.00001 0.00002 0.00000 0.00002 1.96161 A16 1.87303 0.00000 0.00002 -0.00003 -0.00001 1.87301 A17 1.91129 0.00001 -0.00001 0.00013 0.00012 1.91141 A18 1.91128 0.00001 -0.00001 0.00012 0.00011 1.91139 A19 2.17509 0.00001 -0.00005 0.00009 0.00004 2.17513 A20 2.02568 -0.00002 0.00003 -0.00014 -0.00011 2.02557 A21 2.08242 0.00000 0.00002 0.00005 0.00007 2.08249 A22 2.12448 0.00002 0.00003 0.00008 0.00010 2.12459 A23 2.12929 0.00001 -0.00002 0.00010 0.00007 2.12936 A24 2.02941 -0.00003 0.00000 -0.00017 -0.00018 2.02924 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14158 D3 -3.14158 0.00000 0.00000 0.00002 0.00001 -3.14156 D4 0.00002 0.00000 0.00000 0.00002 0.00002 0.00003 D5 -3.14116 0.00000 -0.00003 0.00038 0.00035 -3.14081 D6 1.02513 0.00001 -0.00002 0.00043 0.00041 1.02554 D7 -1.02426 -0.00001 -0.00003 0.00032 0.00029 -1.02397 D8 0.00044 0.00000 -0.00003 0.00039 0.00036 0.00081 D9 -2.11645 0.00001 -0.00002 0.00044 0.00042 -2.11603 D10 2.11734 -0.00001 -0.00003 0.00034 0.00031 2.11765 D11 -1.01955 0.00001 -0.00001 0.00009 0.00008 -1.01946 D12 1.01953 -0.00001 0.00001 -0.00007 -0.00007 1.01946 D13 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D14 1.10251 0.00002 -0.00002 0.00017 0.00016 1.10267 D15 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D16 -1.01955 0.00001 -0.00001 0.00008 0.00007 -1.01948 D17 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D18 -1.10252 -0.00002 0.00002 -0.00015 -0.00014 -1.10266 D19 1.01952 -0.00001 0.00001 -0.00008 -0.00008 1.01944 D20 3.13978 0.00000 0.00011 -0.00174 -0.00163 3.13815 D21 -0.00186 0.00000 0.00011 -0.00178 -0.00167 -0.00353 D22 1.02287 0.00000 0.00012 -0.00170 -0.00159 1.02129 D23 -2.11877 0.00000 0.00012 -0.00174 -0.00162 -2.12040 D24 -1.02652 -0.00001 0.00011 -0.00181 -0.00170 -1.02822 D25 2.11502 -0.00001 0.00011 -0.00185 -0.00174 2.11328 D26 3.14152 0.00000 0.00000 -0.00006 -0.00006 3.14146 D27 -0.00008 0.00000 0.00000 -0.00007 -0.00007 -0.00015 D28 -0.00002 0.00000 0.00000 -0.00002 -0.00002 -0.00004 D29 3.14157 0.00000 0.00000 -0.00003 -0.00003 3.14154 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.003426 0.001800 NO RMS Displacement 0.000754 0.001200 YES Predicted change in Energy=-6.296991D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.060585 -1.669925 -0.022377 2 6 0 1.376260 -1.697718 -0.024740 3 1 0 -0.486225 -2.597190 -0.020310 4 1 0 1.921288 -2.622258 -0.024672 5 1 0 1.965200 -0.798183 -0.026843 6 6 0 -0.776324 -0.401438 -0.022348 7 6 0 -2.290489 -0.696406 -0.018123 8 1 0 -0.534611 0.192646 -0.898575 9 1 0 -0.530268 0.195457 0.850754 10 1 0 -2.536555 -1.293301 -0.891216 11 1 0 -2.532193 -1.290488 0.858113 12 6 0 -3.127398 0.572082 -0.018061 13 6 0 -4.443075 0.599874 -0.018565 14 1 0 -2.580586 1.499348 -0.017476 15 1 0 -4.988103 1.524414 -0.018374 16 1 0 -5.032017 -0.299661 -0.019203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315971 0.000000 3 H 1.076487 2.068313 0.000000 4 H 2.090254 1.073233 2.407648 0.000000 5 H 2.094639 1.075182 3.040716 1.824604 0.000000 6 C 1.519697 2.512761 2.214835 3.494161 2.770087 7 C 2.544662 3.801016 2.620755 4.631201 4.256915 8 H 2.142697 2.826392 2.925214 3.836513 2.826785 9 H 2.142689 2.825854 2.925675 3.836146 2.825749 10 H 2.764391 4.027959 2.581173 4.731743 4.610648 11 H 2.764368 4.027564 2.581682 4.731428 4.609995 12 C 3.897416 5.043310 4.125541 5.974369 5.273732 13 C 5.043308 6.256487 5.087031 7.133533 6.559011 14 H 4.125542 5.087034 4.600868 6.103651 5.093418 15 H 5.974368 7.133533 6.103649 8.058202 7.330958 16 H 5.273730 6.559010 5.093414 7.330958 7.014957 6 7 8 9 10 6 C 0.000000 7 C 1.542634 0.000000 8 H 1.085880 2.156088 0.000000 9 H 1.085879 2.156094 1.749337 0.000000 10 H 2.156099 1.085875 2.493165 3.045660 0.000000 11 H 2.156083 1.085884 3.045648 2.493148 1.749337 12 C 2.544662 1.519697 2.764384 2.764375 2.142697 13 C 3.801013 2.512761 4.026953 4.028564 2.824969 14 H 2.620757 2.214834 2.582600 2.580263 2.926474 15 H 4.631199 3.494161 4.730957 4.732209 3.835552 16 H 4.256911 2.770087 4.608940 4.611692 2.824014 11 12 13 14 15 11 H 0.000000 12 C 2.142689 0.000000 13 C 2.827279 1.315971 0.000000 14 H 2.924411 1.076487 2.068314 0.000000 15 H 3.837108 2.090254 1.073233 2.407648 0.000000 16 H 2.828523 2.094639 1.075182 3.040716 1.824604 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.909939 -0.386772 0.000052 2 6 0 -3.126094 0.115969 0.000532 3 1 0 -1.781390 -1.455556 -0.000650 4 1 0 -3.996439 -0.511987 0.000251 5 1 0 -3.304362 1.176269 0.001226 6 6 0 -0.634185 0.439018 0.000444 7 6 0 0.634186 -0.439019 -0.001412 8 1 0 -0.618003 1.081169 0.875952 9 1 0 -0.618974 1.083479 -0.873383 10 1 0 0.618983 -1.083484 0.872406 11 1 0 0.617995 -1.081165 -0.876929 12 6 0 1.909940 0.386772 -0.001052 13 6 0 3.126093 -0.115968 0.001334 14 1 0 1.781392 1.455554 -0.003003 15 1 0 3.996438 0.511988 0.001357 16 1 0 3.304359 -1.176266 0.003381 --------------------------------------------------------------------- Rotational constants (GHZ): 21.1196607 1.2730967 1.2185761 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A 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 211.0893022737 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.685396320 A.U. after 8 cycles Convg = 0.3662D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000013074 -0.000002431 0.000001385 2 6 0.000006431 0.000001877 0.000001960 3 1 -0.000001325 0.000001042 -0.000002490 4 1 0.000009592 -0.000006421 -0.000000615 5 1 0.000004358 0.000001958 0.000000672 6 6 -0.000008782 0.000003051 -0.000004487 7 6 0.000008734 -0.000002913 -0.000007844 8 1 0.000000313 0.000000163 -0.000004000 9 1 0.000003910 0.000001033 0.000002124 10 1 -0.000008221 -0.000003776 0.000004191 11 1 0.000003976 0.000002557 0.000010333 12 6 0.000013199 0.000002305 -0.000003580 13 6 -0.000006478 -0.000001816 -0.000009511 14 1 0.000001315 -0.000001051 0.000012254 15 1 -0.000009592 0.000006396 0.000003025 16 1 -0.000004358 -0.000001973 -0.000003419 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013199 RMS 0.000005718 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000020481 RMS 0.000005210 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= -1.07D-07 DEPred=-6.30D-08 R= 1.70D+00 Trust test= 1.70D+00 RLast= 4.21D-03 DXMaxT set to 5.05D-01 ITU= 0 0 1 1 1 0 Eigenvalues --- 0.00022 0.00237 0.00763 0.01409 0.01410 Eigenvalues --- 0.03052 0.03069 0.03069 0.03069 0.04212 Eigenvalues --- 0.04215 0.05571 0.05723 0.09140 0.09228 Eigenvalues --- 0.12785 0.12787 0.15822 0.16000 0.16000 Eigenvalues --- 0.16000 0.16075 0.17266 0.20661 0.21965 Eigenvalues --- 0.22000 0.25433 0.28519 0.31196 0.31841 Eigenvalues --- 0.31854 0.31855 0.32837 0.33865 0.33875 Eigenvalues --- 0.33875 0.33875 0.34511 0.36407 0.59402 Eigenvalues --- 0.60481 0.71411 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-3.15908603D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.08007 0.34074 0.53717 0.04202 Iteration 1 RMS(Cart)= 0.00457806 RMS(Int)= 0.00001052 Iteration 2 RMS(Cart)= 0.00001491 RMS(Int)= 0.00000010 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48682 0.00002 0.00036 -0.00037 -0.00001 2.48681 R2 2.03427 0.00000 -0.00002 -0.00008 -0.00010 2.03417 R3 2.87181 0.00001 0.00037 0.00027 0.00064 2.87245 R4 2.02812 0.00001 0.00011 -0.00025 -0.00015 2.02797 R5 2.03180 0.00000 0.00006 -0.00011 -0.00005 2.03175 R6 2.91516 0.00000 -0.00070 0.00030 -0.00041 2.91475 R7 2.05202 0.00000 0.00000 -0.00029 -0.00028 2.05173 R8 2.05201 0.00000 0.00000 -0.00029 -0.00028 2.05173 R9 2.05201 0.00000 0.00001 -0.00032 -0.00031 2.05170 R10 2.05202 0.00001 0.00000 -0.00026 -0.00026 2.05176 R11 2.87181 0.00001 0.00037 0.00027 0.00064 2.87245 R12 2.48682 0.00002 0.00036 -0.00037 -0.00001 2.48682 R13 2.03427 0.00000 -0.00002 -0.00008 -0.00010 2.03417 R14 2.02812 0.00001 0.00010 -0.00025 -0.00015 2.02797 R15 2.03180 0.00000 0.00006 -0.00011 -0.00005 2.03175 A1 2.08249 0.00000 0.00004 0.00030 0.00034 2.08283 A2 2.17513 0.00000 -0.00028 0.00052 0.00024 2.17536 A3 2.02557 0.00000 0.00024 -0.00081 -0.00058 2.02499 A4 2.12459 0.00001 0.00004 0.00045 0.00049 2.12508 A5 2.12936 0.00000 -0.00018 0.00055 0.00038 2.12974 A6 2.02924 -0.00001 0.00014 -0.00100 -0.00087 2.02837 A7 1.96161 0.00000 0.00006 0.00000 0.00007 1.96168 A8 1.91140 0.00000 -0.00018 0.00071 0.00053 1.91194 A9 1.91139 0.00000 -0.00017 0.00067 0.00050 1.91189 A10 1.90214 0.00000 0.00010 -0.00063 -0.00053 1.90161 A11 1.90214 0.00000 0.00009 -0.00060 -0.00050 1.90164 A12 1.87301 0.00000 0.00010 -0.00018 -0.00008 1.87293 A13 1.90216 0.00000 0.00009 -0.00057 -0.00048 1.90168 A14 1.90212 0.00000 0.00011 -0.00067 -0.00057 1.90156 A15 1.96161 0.00000 0.00006 0.00001 0.00007 1.96168 A16 1.87301 0.00000 0.00010 -0.00018 -0.00008 1.87293 A17 1.91141 0.00000 -0.00018 0.00073 0.00055 1.91196 A18 1.91139 0.00000 -0.00017 0.00066 0.00049 1.91188 A19 2.17513 0.00000 -0.00028 0.00051 0.00023 2.17536 A20 2.02557 0.00000 0.00024 -0.00081 -0.00057 2.02499 A21 2.08249 0.00000 0.00004 0.00030 0.00034 2.08283 A22 2.12459 0.00001 0.00004 0.00045 0.00049 2.12508 A23 2.12936 0.00000 -0.00018 0.00055 0.00037 2.12973 A24 2.02924 -0.00001 0.00014 -0.00100 -0.00087 2.02837 D1 0.00001 0.00000 -0.00001 0.00003 0.00002 0.00003 D2 -3.14158 0.00000 -0.00001 0.00003 0.00002 -3.14156 D3 -3.14156 0.00000 -0.00002 0.00011 0.00009 -3.14147 D4 0.00003 0.00000 -0.00002 0.00011 0.00009 0.00012 D5 -3.14081 0.00000 -0.00045 0.00257 0.00213 -3.13868 D6 1.02554 0.00000 -0.00049 0.00287 0.00238 1.02792 D7 -1.02397 0.00000 -0.00040 0.00228 0.00188 -1.02209 D8 0.00081 0.00000 -0.00046 0.00265 0.00219 0.00300 D9 -2.11603 0.00000 -0.00050 0.00295 0.00245 -2.11358 D10 2.11765 0.00000 -0.00042 0.00236 0.00194 2.11959 D11 -1.01946 0.00000 -0.00013 0.00051 0.00038 -1.01908 D12 1.01946 0.00000 0.00010 -0.00040 -0.00030 1.01916 D13 3.14157 0.00000 0.00000 -0.00003 -0.00003 3.14154 D14 1.10267 0.00000 -0.00024 0.00097 0.00073 1.10340 D15 -3.14159 0.00000 -0.00001 0.00006 0.00005 -3.14154 D16 -1.01948 0.00000 -0.00011 0.00043 0.00032 -1.01916 D17 -3.14159 0.00000 -0.00001 0.00007 0.00005 -3.14153 D18 -1.10266 0.00000 0.00021 -0.00084 -0.00063 -1.10329 D19 1.01944 0.00000 0.00011 -0.00047 -0.00036 1.01909 D20 3.13815 -0.00001 0.00203 -0.01199 -0.00995 3.12820 D21 -0.00353 -0.00001 0.00209 -0.01229 -0.01020 -0.01373 D22 1.02129 -0.00001 0.00200 -0.01178 -0.00978 1.01151 D23 -2.12040 -0.00001 0.00206 -0.01209 -0.01003 -2.13043 D24 -1.02822 -0.00001 0.00209 -0.01237 -0.01029 -1.03850 D25 2.11328 -0.00001 0.00214 -0.01268 -0.01053 2.10275 D26 3.14146 0.00000 0.00008 -0.00045 -0.00037 3.14109 D27 -0.00015 0.00000 0.00009 -0.00050 -0.00042 -0.00056 D28 -0.00004 0.00000 0.00002 -0.00013 -0.00011 -0.00015 D29 3.14154 0.00000 0.00003 -0.00019 -0.00016 3.14138 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.020942 0.001800 NO RMS Displacement 0.004578 0.001200 NO Predicted change in Energy=-3.963060D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.060810 -1.670079 -0.022906 2 6 0 1.376475 -1.698013 -0.026214 3 1 0 -0.486386 -2.597053 -0.019998 4 1 0 1.921816 -2.622276 -0.026122 5 1 0 1.965831 -0.798787 -0.029154 6 6 0 -0.776449 -0.401416 -0.022955 7 6 0 -2.290369 -0.696424 -0.014433 8 1 0 -0.537610 0.191389 -0.900650 9 1 0 -0.528860 0.197179 0.848360 10 1 0 -2.537985 -1.295060 -0.885691 11 1 0 -2.529169 -1.289192 0.863318 12 6 0 -3.127634 0.572234 -0.014407 13 6 0 -4.443279 0.600172 -0.022434 14 1 0 -2.580465 1.499197 -0.006887 15 1 0 -4.988634 1.524427 -0.021558 16 1 0 -5.032604 -0.299045 -0.030285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315966 0.000000 3 H 1.076435 2.068469 0.000000 4 H 2.090463 1.073154 2.408343 0.000000 5 H 2.094826 1.075154 3.040923 1.824022 0.000000 6 C 1.520036 2.513216 2.214716 3.494691 2.770928 7 C 2.544821 3.801192 2.620453 4.631582 4.257456 8 H 2.143269 2.828109 2.924650 3.838006 2.829695 9 H 2.143237 2.826116 2.926360 3.836647 2.825856 10 H 2.763833 4.027911 2.579470 4.731827 4.611323 11 H 2.763775 4.026469 2.581415 4.730696 4.608907 12 C 3.897975 5.043922 4.125602 5.975113 5.274779 13 C 5.043892 6.257091 5.087165 7.134327 6.560016 14 H 4.125639 5.087229 4.600500 6.103888 5.094118 15 H 5.975094 7.134335 6.103837 8.059124 7.332255 16 H 5.274718 6.559986 5.094020 7.332215 7.016255 6 7 8 9 10 6 C 0.000000 7 C 1.542419 0.000000 8 H 1.085731 2.155402 0.000000 9 H 1.085728 2.155425 1.749042 0.000000 10 H 2.155440 1.085711 2.492239 3.044716 0.000000 11 H 2.155377 1.085747 3.044669 2.492140 1.749041 12 C 2.544825 1.520034 2.763818 2.763812 2.143270 13 C 3.801160 2.513214 4.024004 4.030305 2.822634 14 H 2.620508 2.214716 2.585040 2.576001 2.929501 15 H 4.631562 3.494690 4.728784 4.733701 3.834307 16 H 4.257392 2.770922 4.604674 4.615405 2.819023 11 12 13 14 15 11 H 0.000000 12 C 2.143238 0.000000 13 C 2.831619 1.315966 0.000000 14 H 2.921473 1.076435 2.068469 0.000000 15 H 3.840368 2.090465 1.073154 2.408346 0.000000 16 H 2.836566 2.094824 1.075154 3.040922 1.824022 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.910230 -0.386714 0.000163 2 6 0 -3.126404 0.115960 0.002153 3 1 0 -1.781269 -1.455393 -0.002644 4 1 0 -3.996961 -0.511566 0.001078 5 1 0 -3.305119 1.176153 0.004936 6 6 0 -0.634039 0.439023 0.001649 7 6 0 0.634047 -0.439022 -0.005511 8 1 0 -0.615727 1.077808 0.879389 9 1 0 -0.619491 1.086692 -0.869626 10 1 0 0.619507 -1.086739 0.865707 11 1 0 0.615714 -1.077758 -0.883307 12 6 0 1.910242 0.386709 -0.004101 13 6 0 3.126387 -0.115955 0.005245 14 1 0 1.781313 1.455367 -0.011722 15 1 0 3.996954 0.511559 0.005352 16 1 0 3.305065 -1.176127 0.013252 --------------------------------------------------------------------- Rotational constants (GHZ): 21.1230734 1.2728352 1.2183498 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A 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 211.0800062488 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 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=4687320. SCF Done: E(RHF) = -231.685396862 A.U. after 9 cycles Convg = 0.4069D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000137059 0.000205463 0.000004604 2 6 0.000046984 0.000064558 0.000007115 3 1 0.000025436 -0.000059305 -0.000008955 4 1 -0.000035184 -0.000111557 -0.000001863 5 1 -0.000050173 0.000069572 0.000002532 6 6 0.000063927 -0.000023858 -0.000017806 7 6 -0.000063540 0.000025388 -0.000030640 8 1 0.000115314 0.000013852 -0.000099144 9 1 0.000129560 0.000018081 0.000091100 10 1 -0.000147363 -0.000028031 -0.000066644 11 1 -0.000098952 -0.000003384 0.000124281 12 6 0.000137318 -0.000207219 -0.000014835 13 6 -0.000046781 -0.000064521 -0.000037792 14 1 -0.000024991 0.000059023 0.000048325 15 1 0.000035369 0.000111412 0.000012665 16 1 0.000050135 -0.000069475 -0.000012943 ------------------------------------------------------------------- Cartesian Forces: Max 0.000207219 RMS 0.000079298 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000225739 RMS 0.000072077 Search for a local minimum. Step number 7 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 7 DE= -5.42D-07 DEPred=-3.96D-07 R= 1.37D+00 Trust test= 1.37D+00 RLast= 2.56D-02 DXMaxT set to 5.05D-01 ITU= 0 0 0 1 1 1 0 Eigenvalues --- -32.34081 0.00000 0.00237 0.00763 0.01409 Eigenvalues --- 0.01411 0.03049 0.03069 0.03069 0.03069 Eigenvalues --- 0.04211 0.04214 0.05572 0.05736 0.09226 Eigenvalues --- 0.09307 0.12785 0.12787 0.15819 0.16000 Eigenvalues --- 0.16000 0.16000 0.16112 0.18082 0.20735 Eigenvalues --- 0.21964 0.22000 0.25611 0.28519 0.31217 Eigenvalues --- 0.31840 0.31854 0.31855 0.32825 0.33866 Eigenvalues --- 0.33875 0.33875 0.33875 0.34645 0.36908 Eigenvalues --- 0.60481 0.65131 Eigenvalue 2 is 3.38D-09 Eigenvector: D25 D24 D21 D23 D20 1 0.41232 0.40258 0.39927 0.39235 0.38953 D22 D9 D6 D8 D5 1 0.38261 -0.09580 -0.09324 -0.08570 -0.08315 Use linear search instead of GDIIS. RFO step: Lambda=-3.23408086D+01 EMin=-3.23408086D+01 Mixed 1 eigenvectors in step. Raw Step.Grad= 3.55D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 4.20D-05. Skip linear search -- no minimum in search direction. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.12413916 RMS(Int)= 0.00748337 Iteration 2 RMS(Cart)= 0.01238001 RMS(Int)= 0.00175647 Iteration 3 RMS(Cart)= 0.00002712 RMS(Int)= 0.00175636 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00175636 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48681 -0.00004 0.00000 -0.07119 -0.07119 2.41562 R2 2.03417 0.00004 0.00000 0.03729 0.03729 2.07146 R3 2.87245 -0.00022 0.00000 -0.23279 -0.23279 2.63966 R4 2.02797 0.00008 0.00000 0.06358 0.06358 2.09155 R5 2.03175 0.00003 0.00000 0.02451 0.02451 2.05626 R6 2.91475 0.00019 0.00000 0.19170 0.19170 3.10645 R7 2.05173 0.00011 0.00000 0.10736 0.10736 2.15910 R8 2.05173 0.00011 0.00000 0.10714 0.10714 2.15887 R9 2.05170 0.00010 0.00000 0.09972 0.09972 2.15141 R10 2.05176 0.00012 0.00000 0.11562 0.11562 2.16738 R11 2.87245 -0.00023 0.00000 -0.23500 -0.23500 2.63744 R12 2.48682 -0.00004 0.00000 -0.07135 -0.07135 2.41546 R13 2.03417 0.00004 0.00000 0.03764 0.03764 2.07181 R14 2.02797 0.00008 0.00000 0.06340 0.06340 2.09137 R15 2.03175 0.00003 0.00000 0.02453 0.02453 2.05627 A1 2.08283 -0.00002 0.00000 -0.02209 -0.02209 2.06074 A2 2.17536 -0.00006 0.00000 -0.06320 -0.06320 2.11216 A3 2.02499 0.00008 0.00000 0.08529 0.08529 2.11028 A4 2.12508 -0.00006 0.00000 -0.06871 -0.06871 2.05636 A5 2.12974 -0.00005 0.00000 -0.04874 -0.04874 2.08099 A6 2.02837 0.00011 0.00000 0.11746 0.11746 2.14583 A7 1.96168 -0.00005 0.00000 -0.05161 -0.04981 1.91187 A8 1.91194 -0.00005 0.00000 -0.04967 -0.04830 1.86364 A9 1.91189 -0.00006 0.00000 -0.05294 -0.05150 1.86039 A10 1.90161 0.00008 0.00000 0.08365 0.08064 1.98225 A11 1.90164 0.00009 0.00000 0.08679 0.08378 1.98542 A12 1.87293 -0.00001 0.00000 -0.01335 -0.02053 1.85240 A13 1.90168 0.00009 0.00000 0.08881 0.08579 1.98747 A14 1.90156 0.00008 0.00000 0.08330 0.08014 1.98170 A15 1.96168 -0.00005 0.00000 -0.05269 -0.05084 1.91084 A16 1.87293 -0.00001 0.00000 -0.01346 -0.02076 1.85217 A17 1.91196 -0.00005 0.00000 -0.05118 -0.04968 1.86228 A18 1.91188 -0.00005 0.00000 -0.05186 -0.05046 1.86142 A19 2.17536 -0.00006 0.00000 -0.06262 -0.06262 2.11274 A20 2.02499 0.00008 0.00000 0.08426 0.08426 2.10925 A21 2.08283 -0.00002 0.00000 -0.02165 -0.02165 2.06118 A22 2.12508 -0.00006 0.00000 -0.06907 -0.06907 2.05601 A23 2.12973 -0.00005 0.00000 -0.04844 -0.04844 2.08130 A24 2.02837 0.00011 0.00000 0.11750 0.11750 2.14588 D1 0.00003 0.00000 0.00000 0.00105 0.00106 0.00109 D2 -3.14156 0.00000 0.00000 0.00131 0.00132 -3.14024 D3 -3.14147 0.00000 0.00000 0.00158 0.00157 -3.13990 D4 0.00012 0.00000 0.00000 0.00184 0.00183 0.00196 D5 -3.13868 0.00001 0.00000 0.00368 0.00364 -3.13504 D6 1.02792 -0.00003 0.00000 -0.03354 -0.03328 0.99464 D7 -1.02209 0.00004 0.00000 0.04261 0.04237 -0.97972 D8 0.00300 0.00001 0.00000 0.00420 0.00417 0.00717 D9 -2.11358 -0.00003 0.00000 -0.03302 -0.03274 -2.14633 D10 2.11959 0.00005 0.00000 0.04313 0.04290 2.16249 D11 -1.01908 -0.00004 0.00000 -0.03989 -0.04203 -1.06111 D12 1.01916 0.00004 0.00000 0.04006 0.04214 1.06130 D13 3.14154 0.00000 0.00000 -0.00226 -0.00228 3.13926 D14 1.10340 -0.00008 0.00000 -0.07849 -0.08266 1.02074 D15 -3.14154 0.00000 0.00000 0.00146 0.00151 -3.14003 D16 -1.01916 -0.00004 0.00000 -0.04086 -0.04291 -1.06207 D17 -3.14153 0.00000 0.00000 0.00067 0.00063 -3.14090 D18 -1.10329 0.00008 0.00000 0.08062 0.08480 -1.01849 D19 1.01909 0.00004 0.00000 0.03829 0.04039 1.05947 D20 3.12820 -0.00003 0.00000 -0.01911 -0.01910 3.10910 D21 -0.01373 -0.00003 0.00000 -0.02338 -0.02347 -0.03721 D22 1.01151 -0.00007 0.00000 -0.06111 -0.06080 0.95071 D23 -2.13043 -0.00008 0.00000 -0.06538 -0.06517 -2.19560 D24 -1.03850 0.00001 0.00000 0.01543 0.01526 -1.02324 D25 2.10275 0.00000 0.00000 0.01116 0.01088 2.11363 D26 3.14109 -0.00001 0.00000 -0.00986 -0.00979 3.13131 D27 -0.00056 -0.00001 0.00000 -0.01038 -0.01031 -0.01087 D28 -0.00015 -0.00001 0.00000 -0.00547 -0.00555 -0.00570 D29 3.14138 -0.00001 0.00000 -0.00599 -0.00607 3.13531 Item Value Threshold Converged? Maximum Force 0.000226 0.000450 YES RMS Force 0.000072 0.000300 YES Maximum Displacement 0.317490 0.001800 NO RMS Displacement 0.132335 0.001200 NO Predicted change in Energy=-5.808388D+00 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.019119 -1.598034 -0.023683 2 6 0 1.259103 -1.610714 -0.028492 3 1 0 -0.544505 -2.560073 -0.017967 4 1 0 1.765929 -2.594652 -0.027679 5 1 0 1.799866 -0.666484 -0.032913 6 6 0 -0.727030 -0.393858 -0.026371 7 6 0 -2.341110 -0.704849 -0.008691 8 1 0 -0.383919 0.188387 -0.947606 9 1 0 -0.362950 0.200632 0.878701 10 1 0 -2.705994 -1.297847 -0.909441 11 1 0 -2.685208 -1.287927 0.917088 12 6 0 -3.047157 0.499064 -0.008328 13 6 0 -4.325071 0.513942 -0.031343 14 1 0 -2.519946 1.460020 0.016186 15 1 0 -4.830104 1.498624 -0.019660 16 1 0 -4.867298 -0.428977 -0.061816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.278293 0.000000 3 H 1.096168 2.038233 0.000000 4 H 2.044422 1.106800 2.310713 0.000000 5 H 2.043667 1.088125 3.013632 1.928473 0.000000 6 C 1.396848 2.329263 2.173908 3.325408 2.541569 7 C 2.487900 3.712481 2.582583 4.521005 4.141225 8 H 2.044019 2.604046 2.905865 3.635027 2.517218 9 H 2.041498 2.595193 2.908345 3.628672 2.502140 10 H 2.844991 4.073812 2.657061 4.738913 4.633540 11 H 2.844160 4.068894 2.659942 4.734209 4.626508 12 C 3.683350 4.795356 3.952427 5.721648 4.985252 13 C 4.796011 5.974710 4.872620 6.838395 6.237649 14 H 3.950622 4.869560 4.479362 5.900086 4.815102 15 H 5.721441 6.837141 5.902490 7.762901 6.974552 16 H 4.987282 6.239423 4.819754 6.977895 6.671456 6 7 8 9 10 6 C 0.000000 7 C 1.643862 0.000000 8 H 1.142545 2.347345 0.000000 9 H 1.142422 2.349570 1.826469 0.000000 10 H 2.348043 1.138480 2.757241 3.306470 0.000000 11 H 2.350305 1.146930 3.309459 2.758652 1.826673 12 C 2.486086 1.395675 2.841056 2.842684 2.038942 13 C 3.710798 2.328533 4.059335 4.077346 2.583610 14 H 2.579384 2.172385 2.666188 2.642466 2.915000 15 H 4.518490 3.324230 4.727195 4.737859 3.622679 16 H 4.140568 2.541762 4.611556 4.644365 2.478838 11 12 13 14 15 11 H 0.000000 12 C 2.044685 0.000000 13 C 2.614460 1.278208 0.000000 14 H 2.896575 1.096352 2.038577 0.000000 15 H 3.639085 2.044052 1.106704 2.310759 0.000000 16 H 2.541174 2.043779 1.088133 3.014042 1.928420 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.801473 -0.384938 0.000083 2 6 0 -2.985994 0.095608 0.004472 3 1 0 -1.687095 -1.475097 -0.007415 4 1 0 -3.832652 -0.617251 0.001513 5 1 0 -3.121421 1.175255 0.010634 6 6 0 -0.684426 0.453728 0.005423 7 6 0 0.685413 -0.454844 -0.012387 8 1 0 -0.777825 1.121591 0.927728 9 1 0 -0.790519 1.144157 -0.898558 10 1 0 0.792826 -1.144198 0.887275 11 1 0 0.779406 -1.123848 -0.939236 12 6 0 1.800642 0.384303 -0.010098 13 6 0 2.985696 -0.094146 0.013342 14 1 0 1.684194 1.474216 -0.032832 15 1 0 3.830999 0.620113 0.003804 16 1 0 3.122941 -1.173206 0.042075 --------------------------------------------------------------------- Rotational constants (GHZ): 20.0536018 1.3887479 1.3217141 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A 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 216.1264526132 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 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=4687320. SCF Done: E(RHF) = -231.629410582 A.U. after 12 cycles Convg = 0.4907D-08 -V/T = 2.0005 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.003322034 -0.079706183 0.000059305 2 6 0.064291688 -0.030439648 -0.000056744 3 1 0.002600600 0.014674882 -0.000144875 4 1 0.002431715 0.026864658 -0.000042716 5 1 0.005880739 -0.014088790 -0.000033530 6 6 -0.055218891 0.058689487 -0.000308082 7 6 0.055637628 -0.059741811 0.003439739 8 1 -0.026451602 -0.009579405 0.025588865 9 1 -0.027449756 -0.009590701 -0.024872696 10 1 0.026900710 0.008550812 0.023435794 11 1 0.027186089 0.010486349 -0.027138201 12 6 0.003064090 0.080648902 0.001464165 13 6 -0.064359828 0.030634841 -0.001112121 14 1 -0.002826536 -0.014686411 0.000130649 15 1 -0.002536021 -0.026806827 -0.000845282 16 1 -0.005828592 0.014089844 0.000435730 ------------------------------------------------------------------- Cartesian Forces: Max 0.080648902 RMS 0.030413406 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.109025245 RMS 0.026781705 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 6 8 7 ITU= 0 0 0 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00000 0.00237 0.00763 0.01331 0.01332 Eigenvalues --- 0.03048 0.03069 0.03069 0.03069 0.04434 Eigenvalues --- 0.04435 0.05216 0.05558 0.09197 0.09212 Eigenvalues --- 0.12502 0.12508 0.15257 0.15812 0.16000 Eigenvalues --- 0.16000 0.16000 0.16132 0.19994 0.21818 Eigenvalues --- 0.22000 0.25504 0.28517 0.29113 0.31650 Eigenvalues --- 0.31852 0.31854 0.31855 0.33868 0.33875 Eigenvalues --- 0.33875 0.33875 0.34300 0.35441 0.41895 Eigenvalues --- 0.60481 0.72945 RFO step: Lambda=-7.15153203D-05 EMin= 1.58441384D-06 Quartic linear search produced a step of -0.99664. Iteration 1 RMS(Cart)= 0.15236246 RMS(Int)= 0.05095506 Iteration 2 RMS(Cart)= 0.08290351 RMS(Int)= 0.00339638 Iteration 3 RMS(Cart)= 0.00471380 RMS(Int)= 0.00049677 Iteration 4 RMS(Cart)= 0.00001002 RMS(Int)= 0.00049668 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049668 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.41562 0.07278 0.07095 -0.00853 0.06242 2.47804 R2 2.07146 -0.01413 -0.03716 0.00118 -0.03599 2.03547 R3 2.63966 0.10772 0.23201 -0.00456 0.22744 2.86710 R4 2.09155 -0.02277 -0.06337 0.00287 -0.06050 2.03105 R5 2.05626 -0.00930 -0.02443 0.00141 -0.02302 2.03324 R6 3.10645 -0.04473 -0.19105 0.00815 -0.18291 2.92354 R7 2.15910 -0.03346 -0.10700 0.00336 -0.10364 2.05545 R8 2.15887 -0.03344 -0.10678 0.00321 -0.10357 2.05530 R9 2.15141 -0.03162 -0.09938 0.00133 -0.09805 2.05336 R10 2.16738 -0.03539 -0.11523 0.00531 -0.10992 2.05746 R11 2.63744 0.10903 0.23421 -0.00493 0.22929 2.86673 R12 2.41546 0.07294 0.07111 -0.00853 0.06258 2.47804 R13 2.07181 -0.01423 -0.03751 0.00120 -0.03632 2.03549 R14 2.09137 -0.02270 -0.06319 0.00287 -0.06032 2.03105 R15 2.05627 -0.00932 -0.02444 0.00139 -0.02305 2.03322 A1 2.06074 -0.00858 0.02201 0.01011 0.03212 2.09287 A2 2.11216 0.02699 0.06299 0.00046 0.06345 2.17561 A3 2.11028 -0.01842 -0.08500 -0.01058 -0.09558 2.01470 A4 2.05636 0.01187 0.06848 0.00977 0.07826 2.13462 A5 2.08099 0.00651 0.04858 0.00773 0.05631 2.13731 A6 2.14583 -0.01838 -0.11706 -0.01751 -0.13457 2.01126 A7 1.91187 0.01907 0.04964 -0.00359 0.04635 1.95822 A8 1.86364 0.00446 0.04814 0.01413 0.06222 1.92586 A9 1.86039 0.00495 0.05133 0.01248 0.06374 1.92413 A10 1.98225 -0.01667 -0.08037 -0.00858 -0.08953 1.89273 A11 1.98542 -0.01720 -0.08350 -0.00723 -0.09128 1.89413 A12 1.85240 0.00738 0.02047 -0.00454 0.01362 1.86601 A13 1.98747 -0.01728 -0.08551 -0.00586 -0.09202 1.89545 A14 1.98170 -0.01676 -0.07987 -0.01014 -0.09052 1.89118 A15 1.91084 0.01927 0.05067 -0.00351 0.04746 1.95831 A16 1.85217 0.00744 0.02069 -0.00456 0.01378 1.86595 A17 1.86228 0.00482 0.04951 0.01465 0.06408 1.92636 A18 1.86142 0.00453 0.05029 0.01213 0.06240 1.92382 A19 2.11274 0.02699 0.06241 0.00044 0.06285 2.17559 A20 2.10925 -0.01825 -0.08398 -0.01064 -0.09461 2.01464 A21 2.06118 -0.00874 0.02157 0.01016 0.03173 2.09291 A22 2.05601 0.01194 0.06883 0.00983 0.07866 2.13468 A23 2.08130 0.00644 0.04828 0.00768 0.05595 2.13725 A24 2.14588 -0.01839 -0.11711 -0.01751 -0.13462 2.01126 D1 0.00109 -0.00003 -0.00105 0.00096 -0.00015 0.00094 D2 -3.14024 -0.00004 -0.00132 0.00112 -0.00025 -3.14049 D3 -3.13990 -0.00004 -0.00157 0.00363 0.00212 -3.13779 D4 0.00196 -0.00005 -0.00183 0.00379 0.00201 0.00397 D5 -3.13504 0.00016 -0.00363 0.08179 0.07821 -3.05683 D6 0.99464 0.00631 0.03316 0.08555 0.11903 1.11367 D7 -0.97972 -0.00636 -0.04223 0.07864 0.03616 -0.94356 D8 0.00717 0.00015 -0.00416 0.08452 0.08035 0.08752 D9 -2.14633 0.00630 0.03263 0.08829 0.12116 -2.02517 D10 2.16249 -0.00638 -0.04276 0.08138 0.03829 2.20079 D11 -1.06111 0.00851 0.04189 0.01085 0.05221 -1.00891 D12 1.06130 -0.00824 -0.04200 -0.00788 -0.04932 1.01198 D13 3.13926 0.00006 0.00227 -0.00150 0.00079 3.14005 D14 1.02074 0.01666 0.08238 0.02070 0.10200 1.12274 D15 -3.14003 -0.00009 -0.00150 0.00198 0.00048 -3.13955 D16 -1.06207 0.00821 0.04276 0.00836 0.05059 -1.01148 D17 -3.14090 0.00004 -0.00063 0.00220 0.00155 -3.13935 D18 -1.01849 -0.01671 -0.08452 -0.01652 -0.09997 -1.11846 D19 1.05947 -0.00841 -0.04025 -0.01014 -0.04986 1.00961 D20 3.10910 -0.00037 0.01903 -0.38488 -0.36592 2.74318 D21 -0.03721 -0.00023 0.02340 -0.39577 -0.37217 -0.40938 D22 0.95071 0.00616 0.06059 -0.38480 -0.32410 0.62661 D23 -2.19560 0.00630 0.06495 -0.39569 -0.33035 -2.52594 D24 -1.02324 -0.00655 -0.01521 -0.39175 -0.40741 -1.43066 D25 2.11363 -0.00641 -0.01085 -0.40264 -0.41366 1.69997 D26 3.13131 0.00026 0.00975 -0.01580 -0.00625 3.12506 D27 -0.01087 0.00027 0.01027 -0.01775 -0.00768 -0.01855 D28 -0.00570 0.00016 0.00553 -0.00515 0.00058 -0.00511 D29 3.13531 0.00016 0.00605 -0.00710 -0.00085 3.13446 Item Value Threshold Converged? Maximum Force 0.109025 0.000450 NO RMS Force 0.026782 0.000300 NO Maximum Displacement 0.751019 0.001800 NO RMS Displacement 0.210633 0.001200 NO Predicted change in Energy=-1.944548D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.053324 -1.667625 -0.041480 2 6 0 1.363858 -1.692891 -0.079286 3 1 0 -0.500919 -2.590546 -0.006463 4 1 0 1.920920 -2.612047 -0.077695 5 1 0 1.957936 -0.796496 -0.113926 6 6 0 -0.785663 -0.403507 -0.046295 7 6 0 -2.293783 -0.702260 0.126189 8 1 0 -0.646741 0.138985 -0.978760 9 1 0 -0.470895 0.260149 0.755823 10 1 0 -2.609074 -1.367116 -0.673337 11 1 0 -2.431428 -1.243393 1.060873 12 6 0 -3.132546 0.561774 0.123535 13 6 0 -4.409089 0.608910 -0.172750 14 1 0 -2.611370 1.463288 0.398975 15 1 0 -4.971066 1.524736 -0.148181 16 1 0 -4.967976 -0.264706 -0.459238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.311323 0.000000 3 H 1.077123 2.070865 0.000000 4 H 2.093122 1.074787 2.422982 0.000000 5 H 2.095630 1.075944 3.045675 1.816290 0.000000 6 C 1.517206 2.506798 2.205857 3.493454 2.772426 7 C 2.543413 3.794984 2.607217 4.631693 4.259536 8 H 2.152307 2.864845 2.901201 3.869494 2.899553 9 H 2.151002 2.806794 2.951007 3.829496 2.787863 10 H 2.752800 4.030287 2.527018 4.735556 4.636392 11 H 2.751208 3.988259 2.584742 4.702392 4.565784 12 C 3.891943 5.034114 4.108465 5.970859 5.273926 13 C 5.011284 6.215621 5.053510 7.103000 6.520555 14 H 4.134877 5.098298 4.588240 6.113691 5.123304 15 H 5.953742 7.105571 6.077651 8.038496 7.307555 16 H 5.230311 6.502015 5.056593 7.287831 6.954876 6 7 8 9 10 6 C 0.000000 7 C 1.547072 0.000000 8 H 1.087699 2.154380 0.000000 9 H 1.087617 2.155364 1.747678 0.000000 10 H 2.155587 1.086593 2.492463 3.043403 0.000000 11 H 2.154013 1.088763 3.042397 2.489455 1.747671 12 C 2.543319 1.517008 2.751914 2.752300 2.151661 13 C 3.764332 2.506602 3.876305 4.061189 2.719434 14 H 2.648848 2.205646 2.740747 2.481233 3.026722 15 H 4.609350 3.493227 4.616270 4.761087 3.770624 16 H 4.204942 2.772271 4.371034 4.687813 2.612578 11 12 13 14 15 11 H 0.000000 12 C 2.151464 0.000000 13 C 2.977246 1.311323 0.000000 14 H 2.792241 1.077135 2.070899 0.000000 15 H 3.946405 2.093151 1.074783 2.423081 0.000000 16 H 3.114907 2.095590 1.075935 3.045667 1.816279 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.903659 -0.382824 0.005353 2 6 0 -3.112819 0.121314 0.063179 3 1 0 -1.769307 -1.448484 -0.075343 4 1 0 -3.993638 -0.493884 0.033889 5 1 0 -3.294325 1.178823 0.143081 6 6 0 -0.625619 0.433746 0.047089 7 6 0 0.633628 -0.440476 -0.161387 8 1 0 -0.534925 0.945549 1.002558 9 1 0 -0.644426 1.201786 -0.722762 10 1 0 0.652433 -1.209712 0.605820 11 1 0 0.542319 -0.950426 -1.118998 12 6 0 1.911434 0.376200 -0.121809 13 6 0 3.097861 -0.108589 0.155565 14 1 0 1.799122 1.422293 -0.352668 15 1 0 3.981868 0.502707 0.158508 16 1 0 3.255923 -1.144877 0.397969 --------------------------------------------------------------------- Rotational constants (GHZ): 20.3461487 1.2821317 1.2317698 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A 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 211.3687750639 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 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=4687320. SCF Done: E(RHF) = -231.686247569 A.U. after 13 cycles Convg = 0.3777D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.005908911 0.000833218 0.000134029 2 6 0.008832092 -0.001268240 -0.000005533 3 1 0.001458625 -0.000293925 -0.000303225 4 1 -0.001836543 -0.000070070 0.000015104 5 1 -0.001543121 0.000526288 0.000091414 6 6 -0.003498306 0.004279346 -0.000294682 7 6 0.002948918 -0.002847868 -0.000495034 8 1 0.000874816 -0.001742549 0.000469737 9 1 0.001121160 -0.001619274 -0.000646552 10 1 -0.001759380 0.001361060 0.000705989 11 1 -0.000588445 0.002336634 -0.000062574 12 6 0.006337419 -0.002481271 0.001659976 13 6 -0.008571353 0.001370466 -0.002896136 14 1 -0.001268453 -0.000023396 0.000917078 15 1 0.001755696 0.000051186 0.000486456 16 1 0.001645788 -0.000411605 0.000223953 ------------------------------------------------------------------- Cartesian Forces: Max 0.008832092 RMS 0.002631409 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005562907 RMS 0.001291995 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 9 DE= -8.51D-04 DEPred=-1.94D-03 R= 4.37D-01 Trust test= 4.37D-01 RLast= 9.86D-01 DXMaxT set to 5.05D-01 ITU= 0 0 0 0 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00284 0.00210 0.00253 0.00763 0.01426 Eigenvalues --- 0.01466 0.03068 0.03068 0.03069 0.03069 Eigenvalues --- 0.04214 0.04220 0.05582 0.06885 0.09169 Eigenvalues --- 0.11448 0.12768 0.12773 0.15813 0.15982 Eigenvalues --- 0.16000 0.16000 0.16123 0.20186 0.21939 Eigenvalues --- 0.21997 0.23028 0.26755 0.28383 0.31032 Eigenvalues --- 0.31846 0.31853 0.31855 0.33860 0.33873 Eigenvalues --- 0.33875 0.33875 0.33970 0.34509 0.38161 Eigenvalues --- 0.60480 0.68116 RFO step: Lambda=-4.72683224D-03 EMin=-2.83831272D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.12175053 RMS(Int)= 0.04738789 Iteration 2 RMS(Cart)= 0.06951957 RMS(Int)= 0.00369428 Iteration 3 RMS(Cart)= 0.00364406 RMS(Int)= 0.00224279 Iteration 4 RMS(Cart)= 0.00001208 RMS(Int)= 0.00224278 Iteration 5 RMS(Cart)= 0.00000006 RMS(Int)= 0.00224278 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.47804 0.00546 0.00000 0.02480 0.02480 2.50284 R2 2.03547 -0.00051 0.00000 0.02172 0.02172 2.05718 R3 2.86710 0.00078 0.00000 -0.05239 -0.05239 2.81472 R4 2.03105 -0.00089 0.00000 0.02523 0.02523 2.05628 R5 2.03324 -0.00042 0.00000 0.01803 0.01803 2.05127 R6 2.92354 -0.00030 0.00000 0.05400 0.05400 2.97754 R7 2.05545 -0.00116 0.00000 0.05140 0.05140 2.10686 R8 2.05530 -0.00114 0.00000 0.05132 0.05132 2.10661 R9 2.05336 -0.00084 0.00000 0.04841 0.04841 2.10178 R10 2.05746 -0.00114 0.00000 0.05838 0.05838 2.11585 R11 2.86673 -0.00119 0.00000 -0.07639 -0.07639 2.79034 R12 2.47804 0.00556 0.00000 0.02538 0.02538 2.50342 R13 2.03549 -0.00040 0.00000 0.02301 0.02301 2.05850 R14 2.03105 -0.00086 0.00000 0.02543 0.02543 2.05648 R15 2.03322 -0.00058 0.00000 0.01636 0.01636 2.04959 A1 2.09287 -0.00156 0.00000 -0.03267 -0.03268 2.06018 A2 2.17561 0.00026 0.00000 -0.04635 -0.04638 2.12924 A3 2.01470 0.00130 0.00000 0.07899 0.07896 2.09367 A4 2.13462 -0.00111 0.00000 -0.06402 -0.06402 2.07060 A5 2.13731 -0.00105 0.00000 -0.04925 -0.04925 2.08805 A6 2.01126 0.00216 0.00000 0.11327 0.11327 2.12453 A7 1.95822 0.00094 0.00000 0.01470 0.01390 1.97213 A8 1.92586 -0.00127 0.00000 -0.04615 -0.04979 1.87606 A9 1.92413 -0.00135 0.00000 -0.05472 -0.05842 1.86571 A10 1.89273 0.00061 0.00000 0.11196 0.11153 2.00425 A11 1.89413 0.00071 0.00000 0.12010 0.11982 2.01395 A12 1.86601 0.00039 0.00000 -0.14902 -0.15746 1.70855 A13 1.89545 0.00091 0.00000 0.12354 0.12279 2.01825 A14 1.89118 0.00081 0.00000 0.11900 0.11857 2.00975 A15 1.95831 0.00070 0.00000 0.00980 0.00940 1.96771 A16 1.86595 0.00046 0.00000 -0.14520 -0.15480 1.71115 A17 1.92636 -0.00136 0.00000 -0.05011 -0.05386 1.87250 A18 1.92382 -0.00146 0.00000 -0.05948 -0.06260 1.86121 A19 2.17559 0.00044 0.00000 -0.04313 -0.04352 2.13206 A20 2.01464 0.00074 0.00000 0.06712 0.06667 2.08131 A21 2.09291 -0.00118 0.00000 -0.02448 -0.02482 2.06809 A22 2.13468 -0.00108 0.00000 -0.06370 -0.06371 2.07097 A23 2.13725 -0.00109 0.00000 -0.05000 -0.05000 2.08725 A24 2.01126 0.00218 0.00000 0.11369 0.11368 2.12494 D1 0.00094 0.00003 0.00000 0.00193 0.00216 0.00310 D2 -3.14049 0.00004 0.00000 0.00405 0.00428 -3.13621 D3 -3.13779 0.00004 0.00000 0.01464 0.01441 -3.12338 D4 0.00397 0.00005 0.00000 0.01676 0.01653 0.02050 D5 -3.05683 0.00015 0.00000 0.06507 0.06501 -2.99182 D6 1.11367 -0.00038 0.00000 -0.05543 -0.05183 1.06185 D7 -0.94356 0.00075 0.00000 0.18984 0.18585 -0.75771 D8 0.08752 0.00017 0.00000 0.07742 0.07766 0.16518 D9 -2.02517 -0.00036 0.00000 -0.04307 -0.03918 -2.06434 D10 2.20079 0.00077 0.00000 0.20219 0.19850 2.39929 D11 -1.00891 -0.00072 0.00000 0.01817 0.01819 -0.99071 D12 1.01198 0.00074 0.00000 -0.02417 -0.02393 0.98805 D13 3.14005 -0.00009 0.00000 -0.01084 -0.01100 3.12906 D14 1.12274 -0.00129 0.00000 0.04696 0.04710 1.16984 D15 -3.13955 0.00017 0.00000 0.00462 0.00497 -3.13458 D16 -1.01148 -0.00066 0.00000 0.01794 0.01791 -0.99357 D17 -3.13935 -0.00012 0.00000 -0.00543 -0.00564 3.13820 D18 -1.11846 0.00134 0.00000 -0.04777 -0.04776 -1.16622 D19 1.00961 0.00051 0.00000 -0.03445 -0.03483 0.97478 D20 2.74318 -0.00068 0.00000 -0.30375 -0.30329 2.43989 D21 -0.40938 -0.00070 0.00000 -0.35592 -0.35648 -0.76586 D22 0.62661 -0.00136 0.00000 -0.43304 -0.42853 0.19809 D23 -2.52594 -0.00138 0.00000 -0.48521 -0.48172 -3.00766 D24 -1.43066 -0.00020 0.00000 -0.18708 -0.19052 -1.62118 D25 1.69997 -0.00021 0.00000 -0.23925 -0.24371 1.45626 D26 3.12506 -0.00005 0.00000 -0.05934 -0.05856 3.06650 D27 -0.01855 -0.00008 0.00000 -0.06564 -0.06486 -0.08341 D28 -0.00511 -0.00004 0.00000 -0.00551 -0.00630 -0.01141 D29 3.13446 -0.00008 0.00000 -0.01181 -0.01259 3.12187 Item Value Threshold Converged? Maximum Force 0.005563 0.000450 NO RMS Force 0.001292 0.000300 NO Maximum Displacement 0.663450 0.001800 NO RMS Displacement 0.177463 0.001200 NO Predicted change in Energy=-4.514492D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.022592 -1.676353 -0.056437 2 6 0 1.344939 -1.647885 -0.125302 3 1 0 -0.466155 -2.647489 -0.000736 4 1 0 1.887503 -2.591106 -0.126452 5 1 0 1.859336 -0.693406 -0.176713 6 6 0 -0.795524 -0.431772 -0.072710 7 6 0 -2.318845 -0.692468 0.234194 8 1 0 -0.594714 0.088625 -1.038043 9 1 0 -0.289866 0.297220 0.602269 10 1 0 -2.828275 -1.416629 -0.438924 11 1 0 -2.526972 -1.208575 1.205766 12 6 0 -3.121533 0.546883 0.233327 13 6 0 -4.335829 0.600131 -0.293564 14 1 0 -2.732133 1.433583 0.732056 15 1 0 -4.905149 1.522884 -0.200425 16 1 0 -4.733887 -0.266389 -0.810321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.324445 0.000000 3 H 1.088615 2.072386 0.000000 4 H 2.078358 1.088138 2.357687 0.000000 5 H 2.086691 1.085485 3.042584 1.898575 0.000000 6 C 1.489483 2.462372 2.241220 3.444452 2.669747 7 C 2.556330 3.803337 2.703657 4.629067 4.198338 8 H 2.111815 2.758771 2.928968 3.764753 2.715847 9 H 2.103928 2.642987 3.010981 3.689770 2.491430 10 H 2.888112 4.191366 2.699377 4.869866 4.750316 11 H 2.883097 4.117819 2.788026 4.813916 4.627780 12 C 3.861640 4.989488 4.160509 5.921728 5.149321 13 C 4.922849 6.111711 5.060352 6.995841 6.329847 14 H 4.228702 5.181990 4.725123 6.186775 5.141160 15 H 5.876944 7.008781 6.093977 7.941694 7.118339 16 H 5.018010 6.271356 4.953646 7.050872 6.637348 6 7 8 9 10 6 C 0.000000 7 C 1.575646 0.000000 8 H 1.114901 2.280640 0.000000 9 H 1.114772 2.287295 1.681388 0.000000 10 H 2.288260 1.112213 2.759262 3.234947 0.000000 11 H 2.288196 1.119659 3.232805 2.763381 1.684956 12 C 2.541996 1.476583 2.865518 2.866494 2.096020 13 C 3.694234 2.453073 3.848614 4.155008 2.522136 14 H 2.806715 2.222333 3.083945 2.696819 3.082879 15 H 4.552582 3.433022 4.619366 4.842252 3.607080 16 H 4.010253 2.665518 4.160606 4.697062 2.256623 11 12 13 14 15 11 H 0.000000 12 C 2.093030 0.000000 13 C 2.965025 1.324751 0.000000 14 H 2.692117 1.089312 2.078071 0.000000 15 H 3.885096 2.078943 1.088243 2.366325 0.000000 16 H 3.134134 2.085737 1.084594 3.045628 1.898104 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.878692 -0.404502 0.009566 2 6 0 -3.077724 0.150857 0.099309 3 1 0 -1.822603 -1.486156 -0.099796 4 1 0 -3.954485 -0.492603 0.063351 5 1 0 -3.163978 1.227836 0.203969 6 6 0 -0.628381 0.402482 0.073265 7 6 0 0.662315 -0.434230 -0.268314 8 1 0 -0.607898 0.910918 1.065272 9 1 0 -0.793369 1.306030 -0.558475 10 1 0 0.832714 -1.334791 0.361743 11 1 0 0.650295 -0.941385 -1.266455 12 6 0 1.896489 0.374955 -0.220023 13 6 0 3.026164 -0.091848 0.290755 14 1 0 1.900456 1.367017 -0.669908 15 1 0 3.919686 0.526706 0.233464 16 1 0 3.038152 -1.069853 0.759484 --------------------------------------------------------------------- Rotational constants (GHZ): 18.1976444 1.3098685 1.2646449 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A 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 211.3294972199 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 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=4687320. SCF Done: E(RHF) = -231.669825277 A.U. after 13 cycles Convg = 0.6109D-08 -V/T = 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.020380936 -0.018653464 -0.000926843 2 6 -0.009841402 -0.010118484 0.001814831 3 1 -0.000462209 0.010800310 -0.000799974 4 1 0.002747779 0.014840768 -0.000566788 5 1 0.003577684 -0.011303057 0.000085579 6 6 0.003026914 0.018543732 -0.003525284 7 6 -0.001033219 -0.020753880 0.008267696 8 1 -0.022052764 -0.014022567 0.006974297 9 1 -0.022677923 -0.013160001 0.004023834 10 1 0.021668915 0.012507648 -0.004078248 11 1 0.023253658 0.013537135 -0.008050053 12 6 -0.022851376 0.020268421 -0.001349911 13 6 0.009527550 0.010338257 0.004617099 14 1 0.000252738 -0.010070769 -0.002934499 15 1 -0.001124130 -0.013405717 -0.006658978 16 1 -0.004393151 0.010651668 0.003107242 ------------------------------------------------------------------- Cartesian Forces: Max 0.023253658 RMS 0.011917074 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.029657220 RMS 0.010173351 Search for a local minimum. Step number 10 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 9 DE= 1.64D-02 DEPred=-4.51D-03 R=-3.64D+00 Trust test=-3.64D+00 RLast= 1.02D+00 DXMaxT set to 2.52D-01 ITU= -1 0 0 0 0 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00099 0.00239 0.00762 0.01345 0.01380 Eigenvalues --- 0.03045 0.03069 0.03069 0.03069 0.03736 Eigenvalues --- 0.03760 0.04943 0.05091 0.09740 0.09938 Eigenvalues --- 0.13058 0.13088 0.14452 0.15830 0.15985 Eigenvalues --- 0.16000 0.16000 0.16113 0.20029 0.21574 Eigenvalues --- 0.22003 0.25898 0.28381 0.30831 0.31381 Eigenvalues --- 0.31853 0.31855 0.31856 0.33872 0.33874 Eigenvalues --- 0.33875 0.33875 0.34057 0.35388 0.39610 Eigenvalues --- 0.60481 0.71341 RFO step: Lambda=-2.29196498D-03 EMin= 9.91046809D-04 Quartic linear search produced a step of -0.91210. Iteration 1 RMS(Cart)= 0.08550292 RMS(Int)= 0.00474337 Iteration 2 RMS(Cart)= 0.00468297 RMS(Int)= 0.00077035 Iteration 3 RMS(Cart)= 0.00001324 RMS(Int)= 0.00077025 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00077025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50284 -0.00372 -0.02262 0.01765 -0.00497 2.49787 R2 2.05718 -0.00947 -0.01981 -0.00610 -0.02591 2.03127 R3 2.81472 0.02107 0.04778 0.01134 0.05912 2.87384 R4 2.05628 -0.01149 -0.02301 -0.00981 -0.03282 2.02346 R5 2.05127 -0.00825 -0.01645 -0.00484 -0.02129 2.02998 R6 2.97754 -0.02966 -0.04925 -0.01313 -0.06238 2.91516 R7 2.10686 -0.01656 -0.04689 -0.01441 -0.06130 2.04556 R8 2.10661 -0.01646 -0.04680 -0.01428 -0.06108 2.04553 R9 2.10178 -0.01560 -0.04416 -0.01231 -0.05647 2.04531 R10 2.11585 -0.01755 -0.05325 -0.01330 -0.06655 2.04930 R11 2.79034 0.02503 0.06968 -0.00950 0.06018 2.85052 R12 2.50342 -0.00379 -0.02315 0.01815 -0.00499 2.49843 R13 2.05850 -0.00945 -0.02099 -0.00509 -0.02607 2.03243 R14 2.05648 -0.01135 -0.02320 -0.00953 -0.03273 2.02375 R15 2.04959 -0.00838 -0.01493 -0.00637 -0.02130 2.02829 A1 2.06018 -0.00096 0.02981 -0.01475 0.01506 2.07524 A2 2.12924 0.01275 0.04230 0.00519 0.04749 2.17672 A3 2.09367 -0.01179 -0.07202 0.00957 -0.06246 2.03121 A4 2.07060 0.00761 0.05840 -0.00537 0.05303 2.12363 A5 2.08805 0.00493 0.04492 -0.00856 0.03636 2.12442 A6 2.12453 -0.01254 -0.10332 0.01393 -0.08939 2.03514 A7 1.97213 0.00774 -0.01268 0.00512 -0.00828 1.96384 A8 1.87606 0.00467 0.04542 -0.01735 0.02831 1.90437 A9 1.86571 0.00551 0.05328 -0.01848 0.03513 1.90084 A10 2.00425 -0.01451 -0.10172 -0.00111 -0.10283 1.90142 A11 2.01395 -0.01512 -0.10929 0.00167 -0.10760 1.90635 A12 1.70855 0.01384 0.14362 0.03038 0.17690 1.88545 A13 2.01825 -0.01440 -0.11200 0.00891 -0.10277 1.91547 A14 2.00975 -0.01526 -0.10815 0.00089 -0.10720 1.90255 A15 1.96771 0.00767 -0.00858 0.00023 -0.00954 1.95817 A16 1.71115 0.01379 0.14119 0.03592 0.18125 1.89241 A17 1.87250 0.00501 0.04913 -0.01964 0.02983 1.90233 A18 1.86121 0.00546 0.05710 -0.02628 0.03047 1.89168 A19 2.13206 0.01353 0.03970 0.00800 0.04747 2.17953 A20 2.08131 -0.01139 -0.06081 -0.00011 -0.06115 2.02016 A21 2.06809 -0.00206 0.02264 -0.00701 0.01541 2.08350 A22 2.07097 0.00763 0.05811 -0.00486 0.05325 2.12422 A23 2.08725 0.00485 0.04561 -0.00944 0.03617 2.12342 A24 2.12494 -0.01248 -0.10369 0.01428 -0.08941 2.03553 D1 0.00310 0.00010 -0.00197 0.00321 0.00118 0.00428 D2 -3.13621 0.00005 -0.00390 0.00414 0.00018 -3.13603 D3 -3.12338 -0.00006 -0.01314 0.00236 -0.01073 -3.13410 D4 0.02050 -0.00012 -0.01508 0.00329 -0.01173 0.00877 D5 -2.99182 0.00060 -0.05929 0.08031 0.02103 -2.97079 D6 1.06185 0.01030 0.04727 0.09158 0.13803 1.19988 D7 -0.75771 -0.00926 -0.16951 0.07182 -0.09678 -0.85448 D8 0.16518 0.00034 -0.07083 0.07966 0.00876 0.17394 D9 -2.06434 0.01004 0.03573 0.09093 0.12576 -1.93858 D10 2.39929 -0.00952 -0.18105 0.07117 -0.10905 2.29024 D11 -0.99071 0.00180 -0.01660 -0.02702 -0.04299 -1.03370 D12 0.98805 -0.00140 0.02183 0.02751 0.04843 1.03648 D13 3.12906 0.00019 0.01003 -0.00742 0.00280 3.13186 D14 1.16984 0.00282 -0.04296 -0.04746 -0.08934 1.08050 D15 -3.13458 -0.00038 -0.00454 0.00707 0.00208 -3.13249 D16 -0.99357 0.00121 -0.01634 -0.02786 -0.04355 -1.03712 D17 3.13820 0.00007 0.00514 -0.00727 -0.00187 3.13633 D18 -1.16622 -0.00314 0.04356 0.04726 0.08955 -1.07667 D19 0.97478 -0.00154 0.03177 0.01234 0.04392 1.01870 D20 2.43989 -0.00118 0.27663 -0.29342 -0.01668 2.42321 D21 -0.76586 0.00031 0.32515 -0.27737 0.04778 -0.71808 D22 0.19809 0.00812 0.39086 -0.28988 0.09997 0.29806 D23 -3.00766 0.00962 0.43937 -0.27383 0.16442 -2.84324 D24 -1.62118 -0.01138 0.17378 -0.31195 -0.13711 -1.75829 D25 1.45626 -0.00989 0.22229 -0.29590 -0.07266 1.38360 D26 3.06650 0.00136 0.05341 0.00785 0.06134 3.12784 D27 -0.08341 0.00134 0.05916 0.00424 0.06347 -0.01994 D28 -0.01141 0.00021 0.00574 -0.00832 -0.00266 -0.01407 D29 3.12187 0.00019 0.01149 -0.01193 -0.00052 3.12135 Item Value Threshold Converged? Maximum Force 0.029657 0.000450 NO RMS Force 0.010173 0.000300 NO Maximum Displacement 0.294714 0.001800 NO RMS Displacement 0.084492 0.001200 NO Predicted change in Energy=-1.960810D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.043120 -1.668582 -0.064311 2 6 0 1.364004 -1.674440 -0.113600 3 1 0 -0.479162 -2.606869 -0.016799 4 1 0 1.922699 -2.587895 -0.111213 5 1 0 1.931619 -0.763458 -0.156909 6 6 0 -0.818390 -0.415403 -0.073399 7 6 0 -2.300050 -0.714750 0.234506 8 1 0 -0.749646 0.054911 -1.045926 9 1 0 -0.434706 0.279414 0.662611 10 1 0 -2.693978 -1.405163 -0.500065 11 1 0 -2.371016 -1.177589 1.212644 12 6 0 -3.145249 0.534645 0.236898 13 6 0 -4.356954 0.628701 -0.283582 14 1 0 -2.703020 1.396973 0.703326 15 1 0 -4.918058 1.539936 -0.242449 16 1 0 -4.825724 -0.203175 -0.773748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.321816 0.000000 3 H 1.074904 2.067863 0.000000 4 H 2.092881 1.070769 2.403791 0.000000 5 H 2.096247 1.074220 3.038036 1.825031 0.000000 6 C 1.520770 2.519848 2.218288 3.497816 2.773205 7 C 2.547456 3.803613 2.637973 4.632472 4.250012 8 H 2.135995 2.885724 2.866590 3.872924 2.940963 9 H 2.133406 2.766840 2.965502 3.791783 2.712690 10 H 2.784058 4.085227 2.565746 4.781607 4.682487 11 H 2.774841 3.994516 2.670858 4.709305 4.534297 12 C 3.887240 5.033514 4.128134 5.962846 5.254973 13 C 4.968525 6.169498 5.057406 7.057637 6.442072 14 H 4.186667 5.161553 4.636257 6.159539 5.185301 15 H 5.910973 7.057841 6.078709 7.990755 7.227103 16 H 5.133845 6.396339 5.024273 7.187980 6.808531 6 7 8 9 10 6 C 0.000000 7 C 1.542637 0.000000 8 H 1.082464 2.153052 0.000000 9 H 1.082449 2.156651 1.751767 0.000000 10 H 2.163215 1.082333 2.492028 3.048594 0.000000 11 H 2.155338 1.084440 3.041222 2.484893 1.757688 12 C 2.532419 1.508428 2.759473 2.755616 2.123586 13 C 3.695370 2.510802 3.731363 4.049853 2.636087 14 H 2.727607 2.200353 2.945620 2.529001 3.049623 15 H 4.545240 3.487845 4.497391 4.744312 3.699528 16 H 4.073605 2.767186 4.093299 4.645112 2.462523 11 12 13 14 15 11 H 0.000000 12 C 2.117371 0.000000 13 C 3.073324 1.322110 0.000000 14 H 2.645373 1.075514 2.073578 0.000000 15 H 3.998707 2.093618 1.070924 2.412741 0.000000 16 H 3.304668 2.095181 1.073325 3.041068 1.824620 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.896404 -0.381392 0.017519 2 6 0 -3.105589 0.146223 0.099325 3 1 0 -1.800841 -1.445195 -0.103357 4 1 0 -3.987556 -0.459128 0.052081 5 1 0 -3.253658 1.203841 0.215382 6 6 0 -0.599633 0.410106 0.085757 7 6 0 0.633134 -0.443064 -0.277720 8 1 0 -0.474385 0.799489 1.087966 9 1 0 -0.664988 1.249830 -0.594161 10 1 0 0.709643 -1.282835 0.400789 11 1 0 0.512976 -0.826150 -1.285102 12 6 0 1.913504 0.352401 -0.220771 13 6 0 3.056910 -0.089823 0.274239 14 1 0 1.861904 1.349940 -0.619500 15 1 0 3.940321 0.515529 0.277864 16 1 0 3.145064 -1.072027 0.697948 --------------------------------------------------------------------- Rotational constants (GHZ): 19.0147675 1.2905028 1.2503436 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A 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 211.4910700586 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 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=4687320. SCF Done: E(RHF) = -231.687932519 A.U. after 11 cycles Convg = 0.6956D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.007724582 -0.000577042 0.000254576 2 6 -0.009287308 0.002222300 0.000773839 3 1 -0.001353009 -0.000742967 -0.000630624 4 1 0.001008724 -0.001381547 -0.000093469 5 1 0.000822856 0.000297787 -0.000011804 6 6 0.001528614 -0.004359288 -0.000214117 7 6 -0.001296873 0.002566587 0.000097955 8 1 -0.000420260 0.001966714 -0.001458608 9 1 0.000335037 0.002673105 0.000287240 10 1 0.000126710 -0.003010225 0.000321033 11 1 0.001228270 -0.002686144 0.001151568 12 6 -0.007716963 0.003201872 -0.004811835 13 6 0.009439993 -0.001322598 0.002459866 14 1 -0.000215635 0.000465814 0.002091438 15 1 -0.001029297 0.001283288 0.000042817 16 1 -0.000895441 -0.000597658 -0.000259875 ------------------------------------------------------------------- Cartesian Forces: Max 0.009439993 RMS 0.002955188 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007815931 RMS 0.001625077 Search for a local minimum. Step number 11 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 9 11 DE= -1.68D-03 DEPred=-1.96D-03 R= 8.59D-01 SS= 1.41D+00 RLast= 8.21D-01 DXNew= 4.2426D-01 2.4631D+00 Trust test= 8.59D-01 RLast= 8.21D-01 DXMaxT set to 4.24D-01 ITU= 1 -1 0 0 0 0 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00099 0.00249 0.00762 0.01401 0.01432 Eigenvalues --- 0.03045 0.03068 0.03069 0.03072 0.04232 Eigenvalues --- 0.04273 0.05583 0.05873 0.09240 0.09751 Eigenvalues --- 0.12744 0.12783 0.14508 0.15823 0.15999 Eigenvalues --- 0.16000 0.16059 0.16143 0.20267 0.21991 Eigenvalues --- 0.22003 0.27082 0.28886 0.30821 0.31848 Eigenvalues --- 0.31855 0.31856 0.32305 0.33873 0.33875 Eigenvalues --- 0.33875 0.33881 0.34425 0.38550 0.39435 Eigenvalues --- 0.60483 0.86415 RFO step: Lambda=-1.20246764D-03 EMin= 9.90005129D-04 Quartic linear search produced a step of 0.25457. Iteration 1 RMS(Cart)= 0.09134683 RMS(Int)= 0.01646950 Iteration 2 RMS(Cart)= 0.02629461 RMS(Int)= 0.00035136 Iteration 3 RMS(Cart)= 0.00046410 RMS(Int)= 0.00003245 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00003245 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49787 -0.00748 0.00505 -0.00501 0.00004 2.49791 R2 2.03127 0.00128 -0.00107 0.00242 0.00135 2.03262 R3 2.87384 -0.00046 0.00171 -0.00026 0.00145 2.87529 R4 2.02346 0.00170 -0.00193 0.00292 0.00099 2.02445 R5 2.02998 0.00069 -0.00083 0.00110 0.00027 2.03025 R6 2.91516 0.00058 -0.00213 0.00309 0.00096 2.91612 R7 2.04556 0.00214 -0.00252 0.00355 0.00103 2.04659 R8 2.04553 0.00203 -0.00249 0.00322 0.00074 2.04627 R9 2.04531 0.00166 -0.00205 0.00234 0.00030 2.04561 R10 2.04930 0.00210 -0.00208 0.00439 0.00231 2.05161 R11 2.85052 0.00274 -0.00413 0.00261 -0.00151 2.84900 R12 2.49843 -0.00782 0.00519 -0.00535 -0.00016 2.49826 R13 2.03243 0.00119 -0.00078 0.00257 0.00179 2.03421 R14 2.02375 0.00163 -0.00186 0.00282 0.00096 2.02472 R15 2.02829 0.00097 -0.00126 0.00133 0.00008 2.02837 A1 2.07524 0.00119 -0.00449 0.00055 -0.00394 2.07131 A2 2.17672 -0.00073 0.00028 -0.00115 -0.00087 2.17585 A3 2.03121 -0.00046 0.00420 0.00058 0.00478 2.03599 A4 2.12363 -0.00017 -0.00280 -0.00372 -0.00651 2.11711 A5 2.12442 0.00063 -0.00328 0.00062 -0.00266 2.12175 A6 2.03514 -0.00046 0.00608 0.00310 0.00918 2.04432 A7 1.96384 -0.00141 0.00143 -0.00350 -0.00205 1.96179 A8 1.90437 0.00103 -0.00547 0.00273 -0.00275 1.90163 A9 1.90084 0.00113 -0.00593 0.00279 -0.00314 1.89770 A10 1.90142 0.00008 0.00221 -0.00035 0.00184 1.90326 A11 1.90635 0.00002 0.00311 0.00103 0.00412 1.91047 A12 1.88545 -0.00084 0.00495 -0.00272 0.00212 1.88757 A13 1.91547 -0.00041 0.00510 -0.00198 0.00308 1.91855 A14 1.90255 -0.00025 0.00290 -0.00276 0.00006 1.90261 A15 1.95817 -0.00158 -0.00003 -0.00466 -0.00467 1.95350 A16 1.89241 -0.00107 0.00673 -0.00559 0.00096 1.89337 A17 1.90233 0.00162 -0.00612 0.00740 0.00128 1.90362 A18 1.89168 0.00172 -0.00818 0.00759 -0.00060 1.89108 A19 2.17953 -0.00020 0.00100 0.00214 0.00312 2.18265 A20 2.02016 0.00009 0.00141 0.00055 0.00194 2.02210 A21 2.08350 0.00011 -0.00240 -0.00268 -0.00509 2.07840 A22 2.12422 -0.00004 -0.00266 -0.00271 -0.00538 2.11884 A23 2.12342 0.00046 -0.00352 -0.00075 -0.00428 2.11914 A24 2.03553 -0.00042 0.00618 0.00351 0.00968 2.04521 D1 0.00428 0.00002 0.00085 0.00080 0.00166 0.00594 D2 -3.13603 -0.00003 0.00113 -0.00059 0.00055 -3.13548 D3 -3.13410 0.00014 0.00094 0.00662 0.00755 -3.12655 D4 0.00877 0.00008 0.00122 0.00523 0.00645 0.01521 D5 -2.97079 0.00032 0.02190 0.09618 0.11808 -2.85271 D6 1.19988 0.00042 0.02195 0.09702 0.11898 1.31886 D7 -0.85448 0.00020 0.02268 0.09713 0.11978 -0.73470 D8 0.17394 0.00043 0.02200 0.10187 0.12388 0.29782 D9 -1.93858 0.00053 0.02204 0.10271 0.12478 -1.81380 D10 2.29024 0.00031 0.02277 0.10282 0.12558 2.41582 D11 -1.03370 0.00079 -0.00631 0.00120 -0.00516 -1.03886 D12 1.03648 -0.00091 0.00624 -0.00841 -0.00213 1.03435 D13 3.13186 0.00008 -0.00209 -0.00371 -0.00580 3.12606 D14 1.08050 0.00123 -0.01075 0.00213 -0.00869 1.07182 D15 -3.13249 -0.00046 0.00180 -0.00748 -0.00566 -3.13816 D16 -1.03712 0.00052 -0.00653 -0.00278 -0.00933 -1.04645 D17 3.13633 0.00027 -0.00191 -0.00076 -0.00269 3.13364 D18 -1.07667 -0.00142 0.01064 -0.01036 0.00034 -1.07633 D19 1.01870 -0.00044 0.00231 -0.00566 -0.00333 1.01537 D20 2.42321 -0.00067 -0.08146 -0.16564 -0.24710 2.17611 D21 -0.71808 -0.00101 -0.07859 -0.17776 -0.25636 -0.97444 D22 0.29806 -0.00023 -0.08364 -0.16520 -0.24881 0.04925 D23 -2.84324 -0.00057 -0.08077 -0.17732 -0.25807 -3.10130 D24 -1.75829 -0.00083 -0.08341 -0.16692 -0.25034 -2.00863 D25 1.38360 -0.00116 -0.08054 -0.17904 -0.25959 1.12401 D26 3.12784 -0.00024 0.00071 -0.01046 -0.00975 3.11809 D27 -0.01994 0.00009 -0.00035 -0.00164 -0.00199 -0.02192 D28 -0.01407 0.00010 -0.00228 0.00207 -0.00021 -0.01428 D29 3.12135 0.00043 -0.00334 0.01089 0.00754 3.12889 Item Value Threshold Converged? Maximum Force 0.007816 0.000450 NO RMS Force 0.001625 0.000300 NO Maximum Displacement 0.393475 0.001800 NO RMS Displacement 0.113085 0.001200 NO Predicted change in Energy=-9.935082D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.028843 -1.669345 -0.099005 2 6 0 1.350490 -1.655085 -0.116232 3 1 0 -0.476879 -2.618432 -0.078175 4 1 0 1.916978 -2.564348 -0.115244 5 1 0 1.902860 -0.733723 -0.131645 6 6 0 -0.850387 -0.427700 -0.117811 7 6 0 -2.301024 -0.727688 0.314567 8 1 0 -0.857979 -0.017159 -1.119962 9 1 0 -0.421575 0.312105 0.546530 10 1 0 -2.739845 -1.460998 -0.349869 11 1 0 -2.292985 -1.135927 1.320522 12 6 0 -3.157090 0.513315 0.312768 13 6 0 -4.292558 0.651584 -0.350059 14 1 0 -2.797651 1.332483 0.911544 15 1 0 -4.866049 1.554790 -0.292630 16 1 0 -4.679662 -0.136618 -0.967313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.321837 0.000000 3 H 1.075618 2.066098 0.000000 4 H 2.089581 1.071293 2.394754 0.000000 5 H 2.094850 1.074364 3.036139 1.830753 0.000000 6 C 1.521539 2.519987 2.222698 3.496224 2.770237 7 C 2.546770 3.791993 2.656439 4.620563 4.227504 8 H 2.135069 2.927048 2.827928 3.898463 3.018686 9 H 2.132073 2.729341 2.996892 3.765735 2.637551 10 H 2.787826 4.101597 2.556264 4.791495 4.704387 11 H 2.773171 3.950785 2.729911 4.671788 4.458214 12 C 3.883777 5.020386 4.140556 5.949905 5.230268 13 C 4.911643 6.100769 5.032527 6.996834 6.352164 14 H 4.245144 5.214304 4.687777 6.202202 5.239491 15 H 5.864512 6.998555 6.060247 7.937772 7.147121 16 H 5.027248 6.276370 4.961185 7.080646 6.662168 6 7 8 9 10 6 C 0.000000 7 C 1.543144 0.000000 8 H 1.083008 2.155250 0.000000 9 H 1.082839 2.160395 1.753870 0.000000 10 H 2.166012 1.082489 2.493819 3.053163 0.000000 11 H 2.156729 1.085665 3.044149 2.489586 1.759420 12 C 2.528198 1.507627 2.760440 2.752848 2.123933 13 C 3.614876 2.512036 3.582778 3.987935 2.621816 14 H 2.819513 2.201664 3.116228 2.611541 3.065622 15 H 4.481782 3.486796 4.384077 4.690609 3.690393 16 H 3.933158 2.765953 3.826596 4.541407 2.428602 11 12 13 14 15 11 H 0.000000 12 C 2.117131 0.000000 13 C 3.159799 1.322023 0.000000 14 H 2.552450 1.076459 2.071234 0.000000 15 H 4.057447 2.090866 1.071434 2.403690 0.000000 16 H 3.453843 2.092665 1.073366 3.038145 1.830519 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.886557 -0.379570 0.046696 2 6 0 -3.085300 0.175113 0.097615 3 1 0 -1.816126 -1.448291 -0.052450 4 1 0 -3.975777 -0.418365 0.047589 5 1 0 -3.209623 1.238201 0.190591 6 6 0 -0.574372 0.386162 0.129800 7 6 0 0.626822 -0.450689 -0.358160 8 1 0 -0.404493 0.682540 1.157520 9 1 0 -0.656740 1.283408 -0.470788 10 1 0 0.720983 -1.346151 0.242725 11 1 0 0.457505 -0.744512 -1.389503 12 6 0 1.917733 0.325225 -0.291487 13 6 0 3.005502 -0.064289 0.350995 14 1 0 1.930860 1.261276 -0.822901 15 1 0 3.900219 0.525097 0.342169 16 1 0 3.030222 -0.984922 0.902299 --------------------------------------------------------------------- Rotational constants (GHZ): 17.7524949 1.3057443 1.2751056 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A 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 211.7718678042 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 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=4687320. SCF Done: E(RHF) = -231.689053233 A.U. after 13 cycles Convg = 0.1459D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.007597208 -0.000244519 0.000389156 2 6 -0.009924210 0.001696901 0.000835336 3 1 -0.001819346 0.000020614 -0.000963632 4 1 0.001693744 -0.000457143 -0.000091020 5 1 0.001322620 -0.000314186 0.000092913 6 6 0.003188831 -0.005602590 0.000381824 7 6 -0.002021739 0.003679900 0.000669889 8 1 -0.001214255 0.001779296 -0.001057142 9 1 -0.000138406 0.002733886 -0.000479996 10 1 0.000628049 -0.002607910 0.000027631 11 1 0.001088606 -0.002434340 0.000077313 12 6 -0.007610700 0.003402964 -0.003661544 13 6 0.009341978 -0.002056449 0.004180551 14 1 0.000573907 -0.000320686 0.001121082 15 1 -0.001091856 0.000779586 -0.001205104 16 1 -0.001614432 -0.000055325 -0.000317258 ------------------------------------------------------------------- Cartesian Forces: Max 0.009924210 RMS 0.003083199 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007171382 RMS 0.001536783 Search for a local minimum. Step number 12 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 DE= -1.12D-03 DEPred=-9.94D-04 R= 1.13D+00 SS= 1.41D+00 RLast= 6.90D-01 DXNew= 7.1352D-01 2.0686D+00 Trust test= 1.13D+00 RLast= 6.90D-01 DXMaxT set to 7.14D-01 ITU= 1 1 -1 0 0 0 0 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00061 0.00402 0.00762 0.01394 0.01549 Eigenvalues --- 0.03055 0.03065 0.03069 0.03209 0.04251 Eigenvalues --- 0.04299 0.05431 0.05606 0.09182 0.09448 Eigenvalues --- 0.12715 0.12771 0.15641 0.15956 0.15988 Eigenvalues --- 0.16000 0.16052 0.16135 0.20256 0.21979 Eigenvalues --- 0.22082 0.25942 0.28427 0.30776 0.31526 Eigenvalues --- 0.31853 0.31855 0.31924 0.33859 0.33875 Eigenvalues --- 0.33875 0.33885 0.34073 0.35826 0.39397 Eigenvalues --- 0.60479 0.71844 RFO step: Lambda=-1.30720080D-03 EMin= 6.11223835D-04 Quartic linear search produced a step of 0.71700. Iteration 1 RMS(Cart)= 0.10838671 RMS(Int)= 0.02053902 Iteration 2 RMS(Cart)= 0.02818536 RMS(Int)= 0.00037095 Iteration 3 RMS(Cart)= 0.00050078 RMS(Int)= 0.00002743 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00002743 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49791 -0.00691 0.00003 -0.00955 -0.00952 2.48839 R2 2.03262 0.00082 0.00097 0.00267 0.00364 2.03626 R3 2.87529 -0.00122 0.00104 -0.00439 -0.00335 2.87194 R4 2.02445 0.00128 0.00071 0.00423 0.00494 2.02939 R5 2.03025 0.00041 0.00019 0.00126 0.00145 2.03170 R6 2.91612 0.00084 0.00069 0.00687 0.00756 2.92368 R7 2.04659 0.00166 0.00074 0.00521 0.00595 2.05254 R8 2.04627 0.00152 0.00053 0.00462 0.00515 2.05142 R9 2.04561 0.00150 0.00021 0.00476 0.00497 2.05058 R10 2.05161 0.00100 0.00166 0.00282 0.00448 2.05609 R11 2.84900 0.00167 -0.00109 0.00491 0.00383 2.85283 R12 2.49826 -0.00717 -0.00012 -0.01003 -0.01015 2.48811 R13 2.03421 0.00057 0.00128 0.00191 0.00319 2.03740 R14 2.02472 0.00118 0.00069 0.00386 0.00455 2.02927 R15 2.02837 0.00081 0.00006 0.00253 0.00258 2.03095 A1 2.07131 0.00185 -0.00282 0.00923 0.00639 2.07770 A2 2.17585 -0.00040 -0.00063 -0.00005 -0.00069 2.17516 A3 2.03599 -0.00145 0.00343 -0.00921 -0.00580 2.03020 A4 2.11711 0.00074 -0.00467 0.00302 -0.00165 2.11546 A5 2.12175 0.00095 -0.00191 0.00519 0.00328 2.12503 A6 2.04432 -0.00168 0.00658 -0.00821 -0.00163 2.04269 A7 1.96179 -0.00102 -0.00147 -0.00203 -0.00349 1.95830 A8 1.90163 0.00125 -0.00197 0.00928 0.00730 1.90893 A9 1.89770 0.00131 -0.00225 0.01118 0.00893 1.90663 A10 1.90326 -0.00043 0.00132 -0.00521 -0.00389 1.89937 A11 1.91047 -0.00030 0.00295 -0.00124 0.00170 1.91217 A12 1.88757 -0.00081 0.00152 -0.01241 -0.01092 1.87665 A13 1.91855 -0.00059 0.00221 -0.00706 -0.00484 1.91371 A14 1.90261 -0.00035 0.00004 -0.00319 -0.00315 1.89947 A15 1.95350 -0.00140 -0.00335 -0.00433 -0.00765 1.94585 A16 1.89337 -0.00095 0.00069 -0.01433 -0.01377 1.87960 A17 1.90362 0.00160 0.00092 0.01244 0.01334 1.91695 A18 1.89108 0.00173 -0.00043 0.01634 0.01589 1.90697 A19 2.18265 -0.00071 0.00224 -0.00129 0.00088 2.18353 A20 2.02210 -0.00059 0.00139 -0.00442 -0.00310 2.01900 A21 2.07840 0.00130 -0.00365 0.00592 0.00219 2.08059 A22 2.11884 0.00071 -0.00386 0.00292 -0.00095 2.11789 A23 2.11914 0.00098 -0.00307 0.00523 0.00216 2.12130 A24 2.04521 -0.00169 0.00694 -0.00815 -0.00121 2.04399 D1 0.00594 0.00003 0.00119 0.00107 0.00225 0.00819 D2 -3.13548 0.00006 0.00040 0.00250 0.00289 -3.13259 D3 -3.12655 0.00010 0.00542 0.00548 0.01090 -3.11565 D4 0.01521 0.00013 0.00462 0.00690 0.01154 0.02675 D5 -2.85271 0.00049 0.08466 0.17015 0.25481 -2.59789 D6 1.31886 0.00084 0.08531 0.17166 0.25699 1.57585 D7 -0.73470 0.00036 0.08588 0.17498 0.26086 -0.47385 D8 0.29782 0.00055 0.08882 0.17439 0.26320 0.56101 D9 -1.81380 0.00089 0.08947 0.17590 0.26537 -1.54843 D10 2.41582 0.00042 0.09004 0.17921 0.26924 2.68506 D11 -1.03886 0.00080 -0.00370 0.00478 0.00107 -1.03779 D12 1.03435 -0.00092 -0.00153 -0.01878 -0.02029 1.01406 D13 3.12606 0.00012 -0.00416 -0.00322 -0.00738 3.11868 D14 1.07182 0.00142 -0.00623 0.01158 0.00534 1.07716 D15 -3.13816 -0.00030 -0.00406 -0.01197 -0.01602 3.12900 D16 -1.04645 0.00074 -0.00669 0.00358 -0.00311 -1.04956 D17 3.13364 0.00002 -0.00193 -0.00719 -0.00912 3.12452 D18 -1.07633 -0.00171 0.00024 -0.03074 -0.03048 -1.10681 D19 1.01537 -0.00067 -0.00239 -0.01519 -0.01757 0.99781 D20 2.17611 -0.00055 -0.17717 -0.05842 -0.23558 1.94052 D21 -0.97444 -0.00028 -0.18381 -0.03086 -0.21469 -1.18913 D22 0.04925 0.00002 -0.17839 -0.05523 -0.23356 -0.18431 D23 -3.10130 0.00029 -0.18503 -0.02767 -0.21267 2.96922 D24 -2.00863 -0.00072 -0.17949 -0.05430 -0.23382 -2.24244 D25 1.12401 -0.00045 -0.18613 -0.02673 -0.21292 0.91108 D26 3.11809 0.00073 -0.00699 0.03674 0.02977 -3.13532 D27 -0.02192 0.00064 -0.00143 0.03251 0.03111 0.00918 D28 -0.01428 0.00046 -0.00015 0.00840 0.00822 -0.00606 D29 3.12889 0.00037 0.00541 0.00417 0.00956 3.13845 Item Value Threshold Converged? Maximum Force 0.007171 0.000450 NO RMS Force 0.001537 0.000300 NO Maximum Displacement 0.414012 0.001800 NO RMS Displacement 0.132618 0.001200 NO Predicted change in Energy=-1.309660D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.009990 -1.670152 -0.183818 2 6 0 1.319879 -1.632529 -0.054445 3 1 0 -0.477267 -2.624515 -0.297261 4 1 0 1.906392 -2.532031 -0.067746 5 1 0 1.849824 -0.705330 0.069529 6 6 0 -0.890887 -0.446426 -0.208350 7 6 0 -2.289236 -0.737873 0.386064 8 1 0 -1.009524 -0.106837 -1.233212 9 1 0 -0.419000 0.356444 0.349473 10 1 0 -2.769300 -1.528514 -0.181305 11 1 0 -2.169742 -1.090291 1.408483 12 6 0 -3.159494 0.495694 0.383019 13 6 0 -4.224190 0.669400 -0.371845 14 1 0 -2.855547 1.283552 1.053312 15 1 0 -4.797513 1.576367 -0.328857 16 1 0 -4.558896 -0.089707 -1.055057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316800 0.000000 3 H 1.077543 2.067059 0.000000 4 H 2.086301 1.073909 2.396469 0.000000 5 H 2.092858 1.075132 3.038612 1.832726 0.000000 6 C 1.519766 2.513566 2.218797 3.492033 2.766902 7 C 2.545653 3.744352 2.703624 4.585657 4.151274 8 H 2.141166 3.023797 2.738249 3.967675 3.198625 9 H 2.139048 2.672614 3.050866 3.731596 2.520574 10 H 2.782898 4.092469 2.543242 4.783518 4.698602 11 H 2.760958 3.822516 2.850943 4.568669 4.254163 12 C 3.880441 4.978503 4.170471 5.918912 5.160814 13 C 4.841192 6.011350 4.989476 6.922838 6.243264 14 H 4.297227 5.211990 4.770037 6.204153 5.202307 15 H 5.802845 6.913379 6.026022 7.866986 7.039314 16 H 4.912391 6.159669 4.864073 6.981382 6.535701 6 7 8 9 10 6 C 0.000000 7 C 1.547142 0.000000 8 H 1.086157 2.158223 0.000000 9 H 1.085562 2.167177 1.751640 0.000000 10 H 2.167967 1.085118 2.494892 3.059200 0.000000 11 H 2.159671 1.088034 3.048252 2.505922 1.754690 12 C 2.526635 1.509651 2.756378 2.744235 2.137319 13 C 3.518907 2.509759 3.417393 3.885578 2.642695 14 H 2.905943 2.202746 3.251027 2.700311 3.072366 15 H 4.400902 3.486872 4.242628 4.595620 3.711564 16 H 3.781329 2.765557 3.553882 4.394371 2.456881 11 12 13 14 15 11 H 0.000000 12 C 2.132261 0.000000 13 C 3.238339 1.316651 0.000000 14 H 2.496319 1.078145 2.069164 0.000000 15 H 4.127299 2.087517 1.073842 2.401533 0.000000 16 H 3.574669 2.090235 1.074733 3.038496 1.833060 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.874025 -0.387112 0.105256 2 6 0 -3.047371 0.207335 0.043161 3 1 0 -1.830791 -1.463435 0.077738 4 1 0 -3.955998 -0.360846 -0.026451 5 1 0 -3.140643 1.278297 0.058913 6 6 0 -0.544705 0.337553 0.237380 7 6 0 0.609262 -0.427248 -0.453336 8 1 0 -0.303938 0.459710 1.289448 9 1 0 -0.633404 1.329358 -0.194940 10 1 0 0.710415 -1.412687 -0.010438 11 1 0 0.362338 -0.560919 -1.504516 12 6 0 1.915056 0.321801 -0.339867 13 6 0 2.948475 -0.062618 0.379743 14 1 0 1.973648 1.245137 -0.893413 15 1 0 3.848490 0.521649 0.421461 16 1 0 2.929725 -0.974528 0.948179 --------------------------------------------------------------------- Rotational constants (GHZ): 16.5612532 1.3302979 1.3094348 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A 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 212.2776269183 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 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=4687320. SCF Done: E(RHF) = -231.690585730 A.U. after 13 cycles Convg = 0.1828D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000048777 0.001430945 -0.000237148 2 6 -0.002003452 -0.000448153 0.001018428 3 1 -0.000882097 0.001159962 -0.001259067 4 1 0.000971569 0.001204781 0.000291156 5 1 0.000709020 -0.000879418 -0.000042164 6 6 0.003109247 -0.002905067 0.000631392 7 6 -0.001356589 0.000646917 0.001948198 8 1 -0.001309649 -0.000313711 0.000287573 9 1 -0.000449140 0.000341077 -0.001029876 10 1 0.000549070 0.000152308 -0.000294385 11 1 0.000318180 -0.000190866 -0.001404519 12 6 -0.000398013 0.001637232 0.000787805 13 6 0.001752245 -0.000725824 0.000968058 14 1 0.000541551 -0.000997941 -0.000386159 15 1 -0.000396242 -0.000805139 -0.001280938 16 1 -0.001106922 0.000692896 0.000001646 ------------------------------------------------------------------- Cartesian Forces: Max 0.003109247 RMS 0.001106469 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002734222 RMS 0.000734726 Search for a local minimum. Step number 13 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 12 13 DE= -1.53D-03 DEPred=-1.31D-03 R= 1.17D+00 SS= 1.41D+00 RLast= 8.48D-01 DXNew= 1.2000D+00 2.5429D+00 Trust test= 1.17D+00 RLast= 8.48D-01 DXMaxT set to 1.20D+00 ITU= 1 1 1 -1 0 0 0 0 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00037 0.00455 0.00762 0.01410 0.01540 Eigenvalues --- 0.03026 0.03068 0.03072 0.03167 0.04232 Eigenvalues --- 0.04294 0.05542 0.05598 0.09018 0.09246 Eigenvalues --- 0.12693 0.12765 0.13494 0.15800 0.15979 Eigenvalues --- 0.16000 0.16011 0.16154 0.20250 0.21936 Eigenvalues --- 0.22058 0.26641 0.28103 0.30818 0.31787 Eigenvalues --- 0.31855 0.31864 0.32076 0.33866 0.33875 Eigenvalues --- 0.33875 0.33884 0.34567 0.38288 0.40655 Eigenvalues --- 0.60484 0.75156 RFO step: Lambda=-1.12902852D-03 EMin= 3.69048742D-04 Quartic linear search produced a step of 0.79705. Iteration 1 RMS(Cart)= 0.09671185 RMS(Int)= 0.05887970 Iteration 2 RMS(Cart)= 0.09455539 RMS(Int)= 0.00442109 Iteration 3 RMS(Cart)= 0.00623001 RMS(Int)= 0.00005810 Iteration 4 RMS(Cart)= 0.00001650 RMS(Int)= 0.00005580 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005580 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48839 -0.00020 -0.00759 -0.00132 -0.00891 2.47948 R2 2.03626 -0.00050 0.00290 -0.00076 0.00214 2.03840 R3 2.87194 -0.00273 -0.00267 -0.01062 -0.01329 2.85865 R4 2.02939 -0.00048 0.00394 -0.00044 0.00350 2.03289 R5 2.03170 -0.00041 0.00116 -0.00095 0.00021 2.03192 R6 2.92368 0.00014 0.00602 0.00303 0.00906 2.93273 R7 2.05254 -0.00023 0.00474 0.00035 0.00509 2.05763 R8 2.05142 -0.00047 0.00410 -0.00072 0.00338 2.05479 R9 2.05058 -0.00020 0.00396 -0.00025 0.00371 2.05429 R10 2.05609 -0.00122 0.00357 -0.00290 0.00067 2.05675 R11 2.85283 -0.00039 0.00305 0.00235 0.00540 2.85823 R12 2.48811 -0.00013 -0.00809 -0.00133 -0.00942 2.47869 R13 2.03740 -0.00082 0.00254 -0.00182 0.00072 2.03812 R14 2.02927 -0.00052 0.00363 -0.00058 0.00304 2.03231 R15 2.03095 -0.00015 0.00206 0.00008 0.00214 2.03309 A1 2.07770 0.00121 0.00509 0.00760 0.01268 2.09038 A2 2.17516 0.00044 -0.00055 0.00286 0.00230 2.17747 A3 2.03020 -0.00165 -0.00462 -0.01034 -0.01497 2.01523 A4 2.11546 0.00131 -0.00132 0.00715 0.00584 2.12130 A5 2.12503 0.00041 0.00261 0.00248 0.00510 2.13013 A6 2.04269 -0.00172 -0.00130 -0.00964 -0.01094 2.03175 A7 1.95830 -0.00004 -0.00278 -0.00080 -0.00358 1.95473 A8 1.90893 0.00045 0.00582 0.00328 0.00908 1.91801 A9 1.90663 0.00049 0.00712 0.00584 0.01294 1.91957 A10 1.89937 -0.00055 -0.00310 -0.00492 -0.00802 1.89135 A11 1.91217 -0.00033 0.00136 -0.00148 -0.00015 1.91203 A12 1.87665 -0.00002 -0.00871 -0.00201 -0.01082 1.86583 A13 1.91371 -0.00022 -0.00386 -0.00473 -0.00857 1.90514 A14 1.89947 -0.00032 -0.00251 -0.00288 -0.00537 1.89409 A15 1.94585 -0.00043 -0.00610 -0.00295 -0.00898 1.93687 A16 1.87960 -0.00001 -0.01098 -0.00215 -0.01345 1.86615 A17 1.91695 0.00029 0.01063 0.00241 0.01294 1.92990 A18 1.90697 0.00071 0.01266 0.01035 0.02296 1.92992 A19 2.18353 -0.00118 0.00070 -0.00465 -0.00400 2.17953 A20 2.01900 -0.00029 -0.00247 -0.00098 -0.00351 2.01549 A21 2.08059 0.00147 0.00175 0.00573 0.00742 2.08801 A22 2.11789 0.00109 -0.00076 0.00596 0.00519 2.12308 A23 2.12130 0.00072 0.00172 0.00418 0.00589 2.12718 A24 2.04399 -0.00181 -0.00097 -0.01016 -0.01114 2.03285 D1 0.00819 -0.00004 0.00179 0.00081 0.00260 0.01080 D2 -3.13259 0.00001 0.00230 0.00133 0.00362 -3.12897 D3 -3.11565 -0.00014 0.00869 -0.00733 0.00136 -3.11428 D4 0.02675 -0.00009 0.00919 -0.00682 0.00239 0.02914 D5 -2.59789 0.00076 0.20310 0.19035 0.39344 -2.20445 D6 1.57585 0.00118 0.20483 0.19484 0.39971 1.97556 D7 -0.47385 0.00066 0.20792 0.19200 0.39991 -0.07394 D8 0.56101 0.00064 0.20978 0.18224 0.39200 0.95302 D9 -1.54843 0.00105 0.21151 0.18673 0.39827 -1.15016 D10 2.68506 0.00053 0.21460 0.18389 0.39847 3.08353 D11 -1.03779 0.00012 0.00085 0.00108 0.00191 -1.03589 D12 1.01406 -0.00020 -0.01618 -0.00588 -0.02203 0.99203 D13 3.11868 0.00019 -0.00588 0.00324 -0.00266 3.11601 D14 1.07716 0.00029 0.00426 0.00133 0.00556 1.08271 D15 3.12900 -0.00004 -0.01277 -0.00564 -0.01838 3.11063 D16 -1.04956 0.00036 -0.00248 0.00349 0.00099 -1.04857 D17 3.12452 -0.00024 -0.00727 -0.00477 -0.01204 3.11248 D18 -1.10681 -0.00057 -0.02429 -0.01173 -0.03597 -1.14279 D19 0.99781 -0.00017 -0.01400 -0.00261 -0.01661 0.98120 D20 1.94052 0.00002 -0.18777 0.03427 -0.15350 1.78703 D21 -1.18913 0.00021 -0.17112 0.02446 -0.14668 -1.33582 D22 -0.18431 0.00039 -0.18616 0.04057 -0.14546 -0.32977 D23 2.96922 0.00058 -0.16951 0.03076 -0.13864 2.83057 D24 -2.24244 -0.00019 -0.18636 0.03563 -0.15083 -2.39327 D25 0.91108 0.00000 -0.16971 0.02582 -0.14401 0.76707 D26 -3.13532 0.00043 0.02373 -0.00428 0.01948 -3.11584 D27 0.00918 0.00042 0.02479 0.00436 0.02918 0.03836 D28 -0.00606 0.00022 0.00656 0.00580 0.01233 0.00628 D29 3.13845 0.00021 0.00762 0.01444 0.02203 -3.12271 Item Value Threshold Converged? Maximum Force 0.002734 0.000450 NO RMS Force 0.000735 0.000300 NO Maximum Displacement 0.717699 0.001800 NO RMS Displacement 0.175942 0.001200 NO Predicted change in Energy=-1.593501D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000932 -1.657386 -0.319547 2 6 0 1.249806 -1.633583 0.076250 3 1 0 -0.432250 -2.579355 -0.676583 4 1 0 1.866677 -2.514363 0.045401 5 1 0 1.713236 -0.737926 0.449319 6 6 0 -0.922253 -0.457748 -0.339381 7 6 0 -2.242751 -0.726141 0.430525 8 1 0 -1.171010 -0.198577 -1.367266 9 1 0 -0.418852 0.404558 0.091139 10 1 0 -2.755050 -1.570641 -0.023479 11 1 0 -1.995742 -1.016270 1.450034 12 6 0 -3.130264 0.498601 0.426590 13 6 0 -4.180473 0.661381 -0.342197 14 1 0 -2.840029 1.284079 1.106304 15 1 0 -4.762447 1.565449 -0.318409 16 1 0 -4.512178 -0.104825 -1.020717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.312085 0.000000 3 H 1.078675 2.071366 0.000000 4 H 2.086999 1.075758 2.410509 0.000000 5 H 2.091634 1.075244 3.043293 1.828229 0.000000 6 C 1.512732 2.504631 2.203413 3.486525 2.765204 7 C 2.540783 3.625867 2.817447 4.498162 3.956049 8 H 2.143576 3.162803 2.586680 4.072595 3.451050 9 H 2.143579 2.634133 3.081122 3.707538 2.445273 10 H 2.771344 4.006592 2.615234 4.717597 4.569741 11 H 2.742574 3.577979 3.067612 4.374421 3.851678 12 C 3.872689 4.884051 4.239114 5.847451 4.998901 13 C 4.779722 5.910150 4.966221 6.841316 6.109039 14 H 4.329634 5.128402 4.888988 6.140583 5.025173 15 H 5.749668 6.821784 6.004856 7.792465 6.915881 16 H 4.822180 6.061426 4.784092 6.901614 6.427877 6 7 8 9 10 6 C 0.000000 7 C 1.551935 0.000000 8 H 1.088851 2.158472 0.000000 9 H 1.087350 2.172618 1.748273 0.000000 10 H 2.167365 1.087084 2.489479 3.061433 0.000000 11 H 2.160169 1.088387 3.047291 2.520303 1.747889 12 C 2.525198 1.512510 2.746390 2.733703 2.150606 13 C 3.445062 2.505410 3.293503 3.795198 2.667458 14 H 2.966788 2.203270 3.332033 2.768793 3.071328 15 H 4.340605 3.487284 4.136461 4.514667 3.735195 16 H 3.671012 2.764495 3.360400 4.272120 2.496117 11 12 13 14 15 11 H 0.000000 12 C 2.151606 0.000000 13 C 3.286282 1.311666 0.000000 14 H 2.474384 1.078528 2.069467 0.000000 15 H 4.176999 2.087393 1.075453 2.409287 0.000000 16 H 3.642498 2.090097 1.075866 3.041274 1.829121 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.863035 -0.439399 0.099383 2 6 0 -2.980740 0.238829 -0.011571 3 1 0 -1.868891 -1.508549 -0.043523 4 1 0 -3.914299 -0.247332 -0.233767 5 1 0 -3.014995 1.306385 0.112122 6 6 0 -0.518688 0.163619 0.442103 7 6 0 0.568762 -0.210083 -0.600157 8 1 0 -0.192785 -0.188912 1.419398 9 1 0 -0.602777 1.245695 0.508209 10 1 0 0.668268 -1.291884 -0.639618 11 1 0 0.231174 0.113068 -1.583109 12 6 0 1.893365 0.433307 -0.254960 13 6 0 2.905672 -0.186831 0.302832 14 1 0 1.971710 1.484687 -0.482303 15 1 0 3.817515 0.328257 0.547425 16 1 0 2.873065 -1.238068 0.529386 --------------------------------------------------------------------- Rotational constants (GHZ): 15.5308486 1.3642158 1.3532729 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A 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 213.0500906005 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 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=4687320. SCF Done: E(RHF) = -231.691846619 A.U. after 13 cycles Convg = 0.5251D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.006500665 0.001844404 -0.003602699 2 6 0.005740505 -0.002208103 0.002604686 3 1 0.000626222 0.001139596 -0.000142773 4 1 -0.000624662 0.001507447 0.000979405 5 1 -0.000029066 -0.000324964 -0.000934697 6 6 0.001505284 0.001726078 -0.000225763 7 6 0.000117392 -0.002505523 0.000951305 8 1 -0.000179505 -0.001693876 0.001706871 9 1 -0.000436804 -0.001780923 -0.000061949 10 1 -0.000245212 0.002199739 -0.000622519 11 1 -0.000864554 0.002164928 -0.001576707 12 6 0.005529192 -0.001796849 0.006110530 13 6 -0.005919957 0.000825854 -0.002993391 14 1 0.000490143 -0.000539756 -0.001737679 15 1 0.000513523 -0.001459467 -0.000571578 16 1 0.000278164 0.000901413 0.000116958 ------------------------------------------------------------------- Cartesian Forces: Max 0.006500665 RMS 0.002360482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006160203 RMS 0.001321118 Search for a local minimum. Step number 14 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 13 14 DE= -1.26D-03 DEPred=-1.59D-03 R= 7.91D-01 SS= 1.41D+00 RLast= 1.04D+00 DXNew= 2.0182D+00 3.1204D+00 Trust test= 7.91D-01 RLast= 1.04D+00 DXMaxT set to 2.02D+00 ITU= 1 1 1 1 -1 0 0 0 0 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00114 0.00320 0.00763 0.01434 0.01537 Eigenvalues --- 0.03001 0.03069 0.03116 0.03200 0.04221 Eigenvalues --- 0.04329 0.05604 0.05774 0.08964 0.09146 Eigenvalues --- 0.12328 0.12723 0.12757 0.15797 0.15980 Eigenvalues --- 0.16000 0.16009 0.16169 0.20264 0.21935 Eigenvalues --- 0.22007 0.26786 0.27967 0.30859 0.31814 Eigenvalues --- 0.31858 0.31865 0.32114 0.33865 0.33875 Eigenvalues --- 0.33875 0.33883 0.34503 0.38353 0.40084 Eigenvalues --- 0.60486 0.79007 RFO step: Lambda=-5.13881688D-04 EMin= 1.13924062D-03 Quartic linear search produced a step of 0.05454. Iteration 1 RMS(Cart)= 0.05493497 RMS(Int)= 0.00126123 Iteration 2 RMS(Cart)= 0.00206172 RMS(Int)= 0.00003088 Iteration 3 RMS(Cart)= 0.00000233 RMS(Int)= 0.00003085 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003085 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.47948 0.00563 -0.00049 0.00297 0.00248 2.48197 R2 2.03840 -0.00118 0.00012 -0.00160 -0.00148 2.03692 R3 2.85865 -0.00205 -0.00072 -0.00618 -0.00691 2.85174 R4 2.03289 -0.00162 0.00019 -0.00212 -0.00193 2.03096 R5 2.03192 -0.00061 0.00001 -0.00066 -0.00065 2.03126 R6 2.93273 -0.00004 0.00049 0.00204 0.00253 2.93526 R7 2.05763 -0.00197 0.00028 -0.00302 -0.00274 2.05489 R8 2.05479 -0.00164 0.00018 -0.00197 -0.00178 2.05301 R9 2.05429 -0.00133 0.00020 -0.00160 -0.00140 2.05289 R10 2.05675 -0.00225 0.00004 -0.00381 -0.00377 2.05298 R11 2.85823 -0.00220 0.00029 -0.00182 -0.00153 2.85670 R12 2.47869 0.00616 -0.00051 0.00358 0.00307 2.48176 R13 2.03812 -0.00136 0.00004 -0.00223 -0.00219 2.03594 R14 2.03231 -0.00152 0.00017 -0.00192 -0.00175 2.03056 R15 2.03309 -0.00080 0.00012 -0.00085 -0.00074 2.03236 A1 2.09038 -0.00028 0.00069 0.00182 0.00237 2.09275 A2 2.17747 0.00059 0.00013 0.00153 0.00152 2.17899 A3 2.01523 -0.00031 -0.00082 -0.00293 -0.00388 2.01135 A4 2.12130 0.00091 0.00032 0.00544 0.00576 2.12706 A5 2.13013 -0.00045 0.00028 -0.00049 -0.00022 2.12992 A6 2.03175 -0.00046 -0.00060 -0.00494 -0.00554 2.02621 A7 1.95473 -0.00003 -0.00019 -0.00374 -0.00394 1.95079 A8 1.91801 -0.00023 0.00050 0.00125 0.00173 1.91973 A9 1.91957 -0.00012 0.00071 0.00354 0.00423 1.92380 A10 1.89135 -0.00013 -0.00044 -0.00283 -0.00327 1.88808 A11 1.91203 -0.00010 -0.00001 -0.00246 -0.00247 1.90956 A12 1.86583 0.00065 -0.00059 0.00454 0.00394 1.86977 A13 1.90514 0.00022 -0.00047 0.00087 0.00040 1.90554 A14 1.89409 -0.00020 -0.00029 -0.00252 -0.00282 1.89128 A15 1.93687 0.00120 -0.00049 0.00235 0.00187 1.93873 A16 1.86615 0.00100 -0.00073 0.00515 0.00440 1.87055 A17 1.92990 -0.00116 0.00071 -0.00262 -0.00192 1.92798 A18 1.92992 -0.00104 0.00125 -0.00311 -0.00186 1.92807 A19 2.17953 -0.00096 -0.00022 -0.00415 -0.00439 2.17514 A20 2.01549 0.00033 -0.00019 0.00097 0.00075 2.01624 A21 2.08801 0.00063 0.00040 0.00298 0.00336 2.09137 A22 2.12308 0.00066 0.00028 0.00437 0.00463 2.12772 A23 2.12718 -0.00004 0.00032 0.00155 0.00185 2.12903 A24 2.03285 -0.00062 -0.00061 -0.00579 -0.00641 2.02644 D1 0.01080 -0.00037 0.00014 -0.00384 -0.00367 0.00713 D2 -3.12897 -0.00041 0.00020 -0.00595 -0.00572 -3.13469 D3 -3.11428 -0.00090 0.00007 -0.03566 -0.03561 3.13329 D4 0.02914 -0.00094 0.00013 -0.03777 -0.03767 -0.00853 D5 -2.20445 0.00055 0.02146 0.07997 0.10141 -2.10305 D6 1.97556 0.00089 0.02180 0.08516 0.10694 2.08250 D7 -0.07394 0.00032 0.02181 0.07676 0.09854 0.02460 D8 0.95302 0.00004 0.02138 0.04934 0.07074 1.02376 D9 -1.15016 0.00038 0.02172 0.05453 0.07628 -1.07388 D10 3.08353 -0.00019 0.02173 0.04613 0.06787 -3.13178 D11 -1.03589 -0.00047 0.00010 0.00375 0.00385 -1.03204 D12 0.99203 0.00072 -0.00120 0.00895 0.00775 0.99978 D13 3.11601 0.00005 -0.00015 0.00492 0.00477 3.12078 D14 1.08271 -0.00087 0.00030 0.00102 0.00132 1.08404 D15 3.11063 0.00032 -0.00100 0.00622 0.00523 3.11585 D16 -1.04857 -0.00035 0.00005 0.00219 0.00224 -1.04633 D17 3.11248 -0.00023 -0.00066 0.00351 0.00285 3.11533 D18 -1.14279 0.00096 -0.00196 0.00871 0.00675 -1.13604 D19 0.98120 0.00029 -0.00091 0.00468 0.00377 0.98497 D20 1.78703 0.00040 -0.00837 0.04622 0.03785 1.82488 D21 -1.33582 0.00074 -0.00800 0.05873 0.05072 -1.28509 D22 -0.32977 0.00010 -0.00793 0.04531 0.03738 -0.29239 D23 2.83057 0.00044 -0.00756 0.05782 0.05026 2.88083 D24 -2.39327 0.00024 -0.00823 0.04253 0.03430 -2.35897 D25 0.76707 0.00059 -0.00785 0.05504 0.04718 0.81425 D26 -3.11584 0.00030 0.00106 0.00962 0.01069 -3.10515 D27 0.03836 -0.00019 0.00159 -0.00272 -0.00112 0.03724 D28 0.00628 -0.00006 0.00067 -0.00340 -0.00273 0.00354 D29 -3.12271 -0.00055 0.00120 -0.01574 -0.01454 -3.13725 Item Value Threshold Converged? Maximum Force 0.006160 0.000450 NO RMS Force 0.001321 0.000300 NO Maximum Displacement 0.189859 0.001800 NO RMS Displacement 0.055136 0.001200 NO Predicted change in Energy=-2.816532D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004686 -1.643469 -0.361661 2 6 0 1.226598 -1.650508 0.119900 3 1 0 -0.414449 -2.545478 -0.777052 4 1 0 1.835827 -2.535820 0.108826 5 1 0 1.675974 -0.772680 0.547555 6 6 0 -0.911461 -0.444346 -0.371218 7 6 0 -2.222843 -0.714935 0.416007 8 1 0 -1.176641 -0.187218 -1.393962 9 1 0 -0.406045 0.417866 0.054722 10 1 0 -2.738402 -1.561039 -0.029469 11 1 0 -1.960230 -0.997757 1.431535 12 6 0 -3.115577 0.504999 0.421054 13 6 0 -4.199352 0.639640 -0.308350 14 1 0 -2.794681 1.312407 1.058116 15 1 0 -4.784680 1.540648 -0.294950 16 1 0 -4.553236 -0.145058 -0.953070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.313400 0.000000 3 H 1.077889 2.073290 0.000000 4 H 2.090628 1.074737 2.418392 0.000000 5 H 2.092402 1.074899 3.044218 1.823923 0.000000 6 C 1.509078 2.503462 2.196925 3.486015 2.765279 7 C 2.535514 3.586310 2.836294 4.459012 3.901462 8 H 2.140525 3.195083 2.553998 4.104786 3.499952 9 H 2.142703 2.635895 3.077877 3.708528 2.448487 10 H 2.764359 3.968821 2.632253 4.678985 4.521192 11 H 2.737406 3.507470 3.108494 4.304097 3.748874 12 C 3.868411 4.857097 4.246994 5.818975 4.960587 13 C 4.784283 5.905007 4.968918 6.832347 6.103005 14 H 4.311546 5.082303 4.890462 6.095212 4.959336 15 H 5.751616 6.818434 6.002313 7.785355 6.913852 16 H 4.834217 6.068288 4.787750 6.903875 6.438077 6 7 8 9 10 6 C 0.000000 7 C 1.553275 0.000000 8 H 1.087401 2.156157 0.000000 9 H 1.086406 2.171294 1.748894 0.000000 10 H 2.168296 1.086343 2.487634 3.059909 0.000000 11 H 2.157799 1.086393 3.042107 2.512984 1.748533 12 C 2.527267 1.511701 2.744617 2.735572 2.147963 13 C 3.462543 2.503229 3.316478 3.817090 2.656151 14 H 2.945453 2.202140 3.298426 2.740910 3.072898 15 H 4.352912 3.486564 4.148650 4.533802 3.725345 16 H 3.700087 2.762220 3.405518 4.304848 2.480254 11 12 13 14 15 11 H 0.000000 12 C 2.148062 0.000000 13 C 3.274436 1.313289 0.000000 14 H 2.484473 1.077371 2.071942 0.000000 15 H 4.171542 2.090726 1.074525 2.417225 0.000000 16 H 3.624515 2.092284 1.075476 3.043285 1.824361 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.861914 -0.454309 0.110166 2 6 0 -2.965978 0.239485 -0.047029 3 1 0 -1.870697 -1.520881 -0.045373 4 1 0 -3.894320 -0.226179 -0.323430 5 1 0 -2.994739 1.304827 0.093069 6 6 0 -0.522432 0.130170 0.486314 7 6 0 0.555991 -0.158814 -0.593572 8 1 0 -0.182402 -0.294979 1.427627 9 1 0 -0.608561 1.203253 0.632441 10 1 0 0.657978 -1.233231 -0.717546 11 1 0 0.207275 0.241790 -1.541286 12 6 0 1.883288 0.457933 -0.215227 13 6 0 2.914446 -0.213575 0.243594 14 1 0 1.942697 1.529034 -0.314942 15 1 0 3.827871 0.274263 0.530427 16 1 0 2.894484 -1.283231 0.353529 --------------------------------------------------------------------- Rotational constants (GHZ): 15.5272043 1.3700771 1.3567463 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A 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 213.1990665309 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 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=4687320. SCF Done: E(RHF) = -231.692226008 A.U. after 11 cycles Convg = 0.4115D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.004403389 0.000393969 -0.000949666 2 6 0.004203317 -0.001374050 0.001714357 3 1 0.000866680 0.000392653 -0.000149576 4 1 -0.000594439 0.000673779 -0.000072677 5 1 -0.000391356 0.000058400 -0.000294849 6 6 0.000062235 0.002778551 -0.001018587 7 6 0.000339136 -0.002006987 0.000698341 8 1 -0.000065313 -0.000935560 0.000850674 9 1 0.000040465 -0.001367912 0.000047556 10 1 -0.000301897 0.001625455 -0.000437384 11 1 -0.000594761 0.001263355 -0.000369578 12 6 0.004150360 -0.001733613 0.002424907 13 6 -0.004143012 0.000905482 -0.002303017 14 1 0.000062843 -0.000154769 -0.000802415 15 1 0.000331441 -0.000704209 0.000286332 16 1 0.000437691 0.000185456 0.000375584 ------------------------------------------------------------------- Cartesian Forces: Max 0.004403389 RMS 0.001567464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003735374 RMS 0.000787213 Search for a local minimum. Step number 15 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 14 15 DE= -3.79D-04 DEPred=-2.82D-04 R= 1.35D+00 SS= 1.41D+00 RLast= 2.49D-01 DXNew= 3.3941D+00 7.4617D-01 Trust test= 1.35D+00 RLast= 2.49D-01 DXMaxT set to 2.02D+00 ITU= 1 1 1 1 1 -1 0 0 0 0 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00123 0.00200 0.00760 0.01500 0.01696 Eigenvalues --- 0.03015 0.03061 0.03125 0.03472 0.04258 Eigenvalues --- 0.04357 0.05128 0.05620 0.08833 0.09088 Eigenvalues --- 0.12577 0.12726 0.13331 0.15797 0.15930 Eigenvalues --- 0.16000 0.16007 0.16091 0.20323 0.21668 Eigenvalues --- 0.22051 0.26332 0.28300 0.30672 0.31485 Eigenvalues --- 0.31856 0.31863 0.32035 0.33793 0.33873 Eigenvalues --- 0.33875 0.33883 0.34072 0.35901 0.39017 Eigenvalues --- 0.60474 0.69626 RFO step: Lambda=-3.30667108D-04 EMin= 1.23151336D-03 Quartic linear search produced a step of 0.76527. Iteration 1 RMS(Cart)= 0.09031613 RMS(Int)= 0.00328206 Iteration 2 RMS(Cart)= 0.00477809 RMS(Int)= 0.00002900 Iteration 3 RMS(Cart)= 0.00000921 RMS(Int)= 0.00002792 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002792 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48197 0.00349 0.00190 0.00300 0.00490 2.48686 R2 2.03692 -0.00061 -0.00114 -0.00112 -0.00226 2.03466 R3 2.85174 -0.00031 -0.00528 0.00224 -0.00304 2.84870 R4 2.03096 -0.00089 -0.00148 -0.00165 -0.00313 2.02783 R5 2.03126 -0.00023 -0.00050 -0.00002 -0.00052 2.03074 R6 2.93526 -0.00019 0.00194 -0.00101 0.00092 2.93619 R7 2.05489 -0.00101 -0.00210 -0.00176 -0.00386 2.05103 R8 2.05301 -0.00105 -0.00137 -0.00204 -0.00341 2.04960 R9 2.05289 -0.00094 -0.00107 -0.00218 -0.00325 2.04964 R10 2.05298 -0.00082 -0.00288 -0.00011 -0.00299 2.04999 R11 2.85670 -0.00171 -0.00117 -0.00371 -0.00488 2.85182 R12 2.48176 0.00374 0.00235 0.00331 0.00566 2.48742 R13 2.03594 -0.00057 -0.00167 -0.00076 -0.00244 2.03350 R14 2.03056 -0.00077 -0.00134 -0.00113 -0.00247 2.02808 R15 2.03236 -0.00050 -0.00056 -0.00114 -0.00170 2.03065 A1 2.09275 -0.00065 0.00182 -0.00508 -0.00337 2.08939 A2 2.17899 0.00023 0.00116 -0.00003 0.00103 2.18001 A3 2.01135 0.00042 -0.00297 0.00544 0.00237 2.01372 A4 2.12706 0.00010 0.00441 -0.00100 0.00339 2.13045 A5 2.12992 -0.00047 -0.00017 -0.00316 -0.00334 2.12658 A6 2.02621 0.00037 -0.00424 0.00416 -0.00009 2.02612 A7 1.95079 -0.00051 -0.00301 -0.00649 -0.00953 1.94126 A8 1.91973 0.00005 0.00132 0.00359 0.00489 1.92462 A9 1.92380 -0.00023 0.00324 -0.00358 -0.00040 1.92340 A10 1.88808 0.00012 -0.00250 0.00169 -0.00080 1.88728 A11 1.90956 0.00025 -0.00189 -0.00103 -0.00294 1.90662 A12 1.86977 0.00036 0.00301 0.00645 0.00945 1.87922 A13 1.90554 0.00036 0.00031 0.00292 0.00323 1.90877 A14 1.89128 0.00007 -0.00215 0.00096 -0.00120 1.89007 A15 1.93873 0.00044 0.00143 0.00061 0.00204 1.94078 A16 1.87055 0.00062 0.00337 0.00747 0.01081 1.88136 A17 1.92798 -0.00083 -0.00147 -0.00665 -0.00812 1.91986 A18 1.92807 -0.00063 -0.00142 -0.00487 -0.00629 1.92177 A19 2.17514 0.00001 -0.00336 0.00183 -0.00157 2.17357 A20 2.01624 0.00009 0.00058 0.00119 0.00172 2.01796 A21 2.09137 -0.00010 0.00257 -0.00240 0.00013 2.09150 A22 2.12772 0.00007 0.00354 -0.00060 0.00292 2.13063 A23 2.12903 -0.00037 0.00141 -0.00324 -0.00185 2.12718 A24 2.02644 0.00031 -0.00491 0.00383 -0.00110 2.02534 D1 0.00713 -0.00004 -0.00281 -0.00669 -0.00947 -0.00234 D2 -3.13469 -0.00018 -0.00438 -0.01515 -0.01950 3.12899 D3 3.13329 0.00008 -0.02725 0.02028 -0.00699 3.12629 D4 -0.00853 -0.00006 -0.02882 0.01182 -0.01703 -0.02556 D5 -2.10305 0.00016 0.07760 0.01636 0.09394 -2.00911 D6 2.08250 0.00031 0.08184 0.01605 0.09789 2.18039 D7 0.02460 -0.00003 0.07541 0.00811 0.08350 0.10810 D8 1.02376 0.00027 0.05413 0.04213 0.09627 1.12003 D9 -1.07388 0.00041 0.05837 0.04181 0.10022 -0.97366 D10 -3.13178 0.00008 0.05194 0.03388 0.08583 -3.04595 D11 -1.03204 -0.00055 0.00295 -0.00158 0.00137 -1.03067 D12 0.99978 0.00043 0.00593 0.00943 0.01537 1.01514 D13 3.12078 -0.00004 0.00365 0.00440 0.00805 3.12883 D14 1.08404 -0.00072 0.00101 -0.00004 0.00098 1.08502 D15 3.11585 0.00025 0.00400 0.01097 0.01498 3.13083 D16 -1.04633 -0.00021 0.00172 0.00594 0.00766 -1.03867 D17 3.11533 -0.00008 0.00218 0.00803 0.01020 3.12553 D18 -1.13604 0.00089 0.00517 0.01903 0.02419 -1.11185 D19 0.98497 0.00042 0.00288 0.01401 0.01687 1.00184 D20 1.82488 0.00045 0.02896 0.09845 0.12742 1.95230 D21 -1.28509 0.00037 0.03882 0.07541 0.11422 -1.17087 D22 -0.29239 0.00026 0.02861 0.09885 0.12747 -0.16492 D23 2.88083 0.00018 0.03846 0.07581 0.11427 2.99510 D24 -2.35897 0.00040 0.02625 0.09683 0.12308 -2.23589 D25 0.81425 0.00032 0.03610 0.07378 0.10987 0.92412 D26 -3.10515 -0.00029 0.00818 -0.02770 -0.01951 -3.12467 D27 0.03724 -0.00007 -0.00086 -0.01029 -0.01113 0.02611 D28 0.00354 -0.00021 -0.00209 -0.00366 -0.00576 -0.00222 D29 -3.13725 0.00002 -0.01113 0.01375 0.00262 -3.13463 Item Value Threshold Converged? Maximum Force 0.003735 0.000450 NO RMS Force 0.000787 0.000300 NO Maximum Displacement 0.278570 0.001800 NO RMS Displacement 0.090322 0.001200 NO Predicted change in Energy=-2.676319D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.017907 -1.629280 -0.395587 2 6 0 1.198509 -1.684356 0.183187 3 1 0 -0.370426 -2.497895 -0.899545 4 1 0 1.796611 -2.575248 0.173713 5 1 0 1.623840 -0.834940 0.685584 6 6 0 -0.882409 -0.420232 -0.405407 7 6 0 -2.198283 -0.692379 0.374717 8 1 0 -1.142997 -0.153672 -1.424742 9 1 0 -0.373631 0.429229 0.037228 10 1 0 -2.716847 -1.531431 -0.076388 11 1 0 -1.940320 -0.969788 1.391234 12 6 0 -3.091324 0.524131 0.379615 13 6 0 -4.244458 0.605888 -0.249832 14 1 0 -2.721713 1.370474 0.931923 15 1 0 -4.841509 1.497518 -0.232058 16 1 0 -4.647463 -0.220766 -0.805657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315992 0.000000 3 H 1.076694 2.072610 0.000000 4 H 2.093501 1.073081 2.419487 0.000000 5 H 2.092589 1.074624 3.042228 1.822232 0.000000 6 C 1.507469 2.504930 2.196129 3.486635 2.764694 7 C 2.526391 3.543854 2.867873 4.420948 3.837394 8 H 2.141092 3.226621 2.523505 4.130421 3.545841 9 H 2.139647 2.638214 3.073371 3.708836 2.451201 10 H 2.755057 3.926930 2.667832 4.639332 4.461756 11 H 2.731723 3.438348 3.169755 4.245529 3.635845 12 C 3.860755 4.828941 4.262884 5.791412 4.916652 13 C 4.815077 5.921032 5.006368 6.840579 6.114566 14 H 4.273912 5.026006 4.883350 6.046392 4.879383 15 H 5.780790 6.839487 6.033196 7.798507 6.934203 16 H 4.890577 6.106988 4.846357 6.930285 6.475358 6 7 8 9 10 6 C 0.000000 7 C 1.553764 0.000000 8 H 1.085359 2.154503 0.000000 9 H 1.084603 2.168238 1.751871 0.000000 10 H 2.169834 1.084625 2.488630 3.057410 0.000000 11 H 2.156179 1.084809 3.038337 2.499019 1.752813 12 C 2.527328 1.509119 2.740638 2.740819 2.138576 13 C 3.518593 2.502476 3.402411 3.885474 2.632833 14 H 2.894498 2.199959 3.220130 2.683265 3.072095 15 H 4.402532 3.485752 4.222312 4.601705 3.703101 16 H 3.791519 2.759381 3.559361 4.404383 2.444781 11 12 13 14 15 11 H 0.000000 12 C 2.140088 0.000000 13 C 3.238040 1.316285 0.000000 14 H 2.509655 1.076082 2.073617 0.000000 15 H 4.139997 2.093985 1.073215 2.421678 0.000000 16 H 3.565949 2.093158 1.074575 3.042982 1.821859 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.865982 -0.458390 0.149639 2 6 0 -2.953719 0.229434 -0.125244 3 1 0 -1.887410 -1.533667 0.098748 4 1 0 -3.873817 -0.247134 -0.404179 5 1 0 -2.973951 1.302650 -0.074117 6 6 0 -0.537251 0.144102 0.529032 7 6 0 0.543923 -0.156015 -0.545758 8 1 0 -0.195643 -0.263995 1.474951 9 1 0 -0.633439 1.217729 0.649191 10 1 0 0.653330 -1.229476 -0.655864 11 1 0 0.200058 0.241245 -1.494837 12 6 0 1.869349 0.462460 -0.174038 13 6 0 2.943188 -0.220288 0.162611 14 1 0 1.898616 1.538133 -0.179028 15 1 0 3.862711 0.261470 0.434967 16 1 0 2.952491 -1.294775 0.172721 --------------------------------------------------------------------- Rotational constants (GHZ): 15.7616260 1.3689966 1.3524527 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A 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 213.2216044326 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 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=4687320. SCF Done: E(RHF) = -231.692497801 A.U. after 12 cycles Convg = 0.2771D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000547923 -0.000162146 -0.000956868 2 6 0.000581012 0.000582675 -0.000014207 3 1 -0.000104227 -0.000435214 0.000342238 4 1 -0.000228923 -0.000418653 -0.000260205 5 1 -0.000378061 0.000084424 0.000392379 6 6 -0.001070004 0.000689103 0.000707342 7 6 0.000367434 0.000433111 -0.000297984 8 1 0.000392211 -0.000271305 -0.000265021 9 1 0.000474540 -0.000130337 -0.000001452 10 1 -0.000015469 -0.000038174 0.000001185 11 1 -0.000153337 -0.000088891 0.000422707 12 6 -0.000762865 -0.001077231 -0.000389076 13 6 -0.000562761 0.000113625 0.000346182 14 1 0.000246112 0.000539552 -0.000062532 15 1 0.000307094 0.000409110 0.000190124 16 1 0.000359321 -0.000229652 -0.000154813 ------------------------------------------------------------------- Cartesian Forces: Max 0.001077231 RMS 0.000440686 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000747854 RMS 0.000270573 Search for a local minimum. Step number 16 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 15 16 DE= -2.72D-04 DEPred=-2.68D-04 R= 1.02D+00 SS= 1.41D+00 RLast= 3.76D-01 DXNew= 3.3941D+00 1.1283D+00 Trust test= 1.02D+00 RLast= 3.76D-01 DXMaxT set to 2.02D+00 ITU= 1 1 1 1 1 1 -1 0 0 0 0 0 1 1 1 0 Eigenvalues --- 0.00122 0.00183 0.00756 0.01502 0.01742 Eigenvalues --- 0.02989 0.03082 0.03259 0.03474 0.04290 Eigenvalues --- 0.04423 0.05061 0.05643 0.08723 0.09172 Eigenvalues --- 0.12586 0.12666 0.12947 0.15796 0.15976 Eigenvalues --- 0.16000 0.16007 0.16223 0.20267 0.21760 Eigenvalues --- 0.22205 0.26192 0.28310 0.30649 0.31562 Eigenvalues --- 0.31856 0.31869 0.32047 0.33853 0.33874 Eigenvalues --- 0.33880 0.33890 0.34343 0.36940 0.39195 Eigenvalues --- 0.60497 0.69939 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 RFO step: Lambda=-1.48832175D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.08074 -0.08074 Iteration 1 RMS(Cart)= 0.02845306 RMS(Int)= 0.00038628 Iteration 2 RMS(Cart)= 0.00053747 RMS(Int)= 0.00000889 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000889 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48686 0.00002 0.00040 -0.00021 0.00018 2.48705 R2 2.03466 0.00023 -0.00018 0.00072 0.00054 2.03519 R3 2.84870 0.00053 -0.00025 0.00180 0.00155 2.85026 R4 2.02783 0.00022 -0.00025 0.00056 0.00031 2.02814 R5 2.03074 0.00010 -0.00004 0.00042 0.00038 2.03113 R6 2.93619 0.00020 0.00007 -0.00055 -0.00048 2.93571 R7 2.05103 0.00009 -0.00031 0.00042 0.00011 2.05114 R8 2.04960 0.00012 -0.00028 0.00065 0.00037 2.04997 R9 2.04964 0.00004 -0.00026 0.00028 0.00001 2.04966 R10 2.04999 0.00038 -0.00024 0.00157 0.00132 2.05132 R11 2.85182 0.00005 -0.00039 0.00061 0.00022 2.85204 R12 2.48742 -0.00026 0.00046 -0.00064 -0.00019 2.48723 R13 2.03350 0.00048 -0.00020 0.00150 0.00130 2.03480 R14 2.02808 0.00017 -0.00020 0.00046 0.00026 2.02835 R15 2.03065 0.00012 -0.00014 0.00040 0.00027 2.03092 A1 2.08939 -0.00007 -0.00027 -0.00065 -0.00095 2.08844 A2 2.18001 -0.00029 0.00008 -0.00203 -0.00198 2.17804 A3 2.01372 0.00036 0.00019 0.00252 0.00268 2.01640 A4 2.13045 -0.00049 0.00027 -0.00309 -0.00284 2.12761 A5 2.12658 -0.00002 -0.00027 -0.00013 -0.00043 2.12615 A6 2.02612 0.00051 -0.00001 0.00334 0.00331 2.02943 A7 1.94126 0.00051 -0.00077 0.00147 0.00070 1.94196 A8 1.92462 -0.00054 0.00039 -0.00434 -0.00395 1.92067 A9 1.92340 -0.00040 -0.00003 -0.00277 -0.00280 1.92059 A10 1.88728 0.00021 -0.00006 0.00305 0.00299 1.89027 A11 1.90662 0.00012 -0.00024 0.00217 0.00193 1.90854 A12 1.87922 0.00009 0.00076 0.00054 0.00129 1.88051 A13 1.90877 -0.00003 0.00026 0.00002 0.00028 1.90905 A14 1.89007 0.00006 -0.00010 0.00065 0.00056 1.89063 A15 1.94078 0.00026 0.00017 0.00183 0.00200 1.94278 A16 1.88136 -0.00001 0.00087 -0.00104 -0.00017 1.88119 A17 1.91986 -0.00010 -0.00066 -0.00047 -0.00113 1.91874 A18 1.92177 -0.00018 -0.00051 -0.00107 -0.00158 1.92020 A19 2.17357 0.00075 -0.00013 0.00299 0.00286 2.17644 A20 2.01796 -0.00028 0.00014 -0.00065 -0.00051 2.01745 A21 2.09150 -0.00047 0.00001 -0.00241 -0.00241 2.08909 A22 2.13063 -0.00042 0.00024 -0.00270 -0.00248 2.12816 A23 2.12718 -0.00017 -0.00015 -0.00101 -0.00117 2.12601 A24 2.02534 0.00060 -0.00009 0.00378 0.00368 2.02902 D1 -0.00234 0.00010 -0.00076 0.00639 0.00561 0.00327 D2 3.12899 0.00050 -0.00157 0.01987 0.01829 -3.13590 D3 3.12629 -0.00010 -0.00056 -0.00880 -0.00936 3.11693 D4 -0.02556 0.00031 -0.00138 0.00469 0.00332 -0.02224 D5 -2.00911 0.00011 0.00758 0.00081 0.00840 -2.00070 D6 2.18039 -0.00013 0.00790 -0.00110 0.00681 2.18721 D7 0.10810 0.00034 0.00674 0.00265 0.00940 0.11750 D8 1.12003 -0.00008 0.00777 -0.01380 -0.00604 1.11399 D9 -0.97366 -0.00031 0.00809 -0.01572 -0.00763 -0.98129 D10 -3.04595 0.00015 0.00693 -0.01196 -0.00504 -3.05099 D11 -1.03067 0.00008 0.00011 0.00709 0.00720 -1.02347 D12 1.01514 0.00009 0.00124 0.00623 0.00747 1.02261 D13 3.12883 0.00006 0.00065 0.00647 0.00712 3.13595 D14 1.08502 -0.00013 0.00008 0.00461 0.00469 1.08972 D15 3.13083 -0.00012 0.00121 0.00375 0.00496 3.13579 D16 -1.03867 -0.00015 0.00062 0.00399 0.00461 -1.03406 D17 3.12553 0.00016 0.00082 0.00814 0.00897 3.13449 D18 -1.11185 0.00017 0.00195 0.00728 0.00924 -1.10261 D19 1.00184 0.00014 0.00136 0.00752 0.00888 1.01072 D20 1.95230 0.00003 0.01029 0.04364 0.05393 2.00623 D21 -1.17087 0.00013 0.00922 0.04813 0.05735 -1.11352 D22 -0.16492 -0.00004 0.01029 0.04272 0.05301 -0.11191 D23 2.99510 0.00006 0.00923 0.04720 0.05643 3.05153 D24 -2.23589 0.00015 0.00994 0.04494 0.05488 -2.18102 D25 0.92412 0.00025 0.00887 0.04943 0.05830 0.98242 D26 -3.12467 0.00016 -0.00158 0.00412 0.00254 -3.12212 D27 0.02611 -0.00014 -0.00090 -0.00574 -0.00664 0.01947 D28 -0.00222 0.00005 -0.00047 -0.00052 -0.00099 -0.00321 D29 -3.13463 -0.00024 0.00021 -0.01038 -0.01017 3.13838 Item Value Threshold Converged? Maximum Force 0.000748 0.000450 NO RMS Force 0.000271 0.000300 YES Maximum Displacement 0.105474 0.001800 NO RMS Displacement 0.028398 0.001200 NO Predicted change in Energy=-3.819890D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.025140 -1.625241 -0.403527 2 6 0 1.196613 -1.691164 0.192623 3 1 0 -0.362239 -2.490534 -0.914492 4 1 0 1.787492 -2.587073 0.184590 5 1 0 1.613836 -0.850655 0.716762 6 6 0 -0.871442 -0.412366 -0.407547 7 6 0 -2.194663 -0.687284 0.358550 8 1 0 -1.119169 -0.136190 -1.427587 9 1 0 -0.360495 0.429164 0.048032 10 1 0 -2.709450 -1.524076 -0.101016 11 1 0 -1.947048 -0.969267 1.377129 12 6 0 -3.089270 0.528225 0.361916 13 6 0 -4.263851 0.595727 -0.228122 14 1 0 -2.700263 1.390614 0.876109 15 1 0 -4.856570 1.490447 -0.212309 16 1 0 -4.683133 -0.243075 -0.753125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316089 0.000000 3 H 1.076977 2.072370 0.000000 4 H 2.092101 1.073246 2.416329 0.000000 5 H 2.092602 1.074826 3.042214 1.824421 0.000000 6 C 1.508291 2.504472 2.198878 3.485672 2.762747 7 C 2.527459 3.540630 2.868819 4.415543 3.828794 8 H 2.139023 3.225813 2.525697 4.129725 3.546549 9 H 2.138504 2.634631 3.074263 3.705426 2.446041 10 H 2.753131 3.920647 2.665555 4.629689 4.451186 11 H 2.736889 3.436102 3.174492 4.241018 3.623540 12 C 3.863012 4.829403 4.263662 5.789588 4.913901 13 C 4.833105 5.934944 5.021821 6.849767 6.126339 14 H 4.261534 5.014993 4.871952 6.036567 4.864168 15 H 5.794409 6.850376 6.044856 7.805592 6.943348 16 H 4.919394 6.128851 4.873113 6.945692 6.494732 6 7 8 9 10 6 C 0.000000 7 C 1.553512 0.000000 8 H 1.085414 2.156543 0.000000 9 H 1.084800 2.169573 1.752901 0.000000 10 H 2.169824 1.084633 2.492993 3.058586 0.000000 11 H 2.156881 1.085510 3.040697 2.497851 1.753278 12 C 2.528942 1.509236 2.743186 2.748554 2.137875 13 C 3.543569 2.504364 3.444335 3.916655 2.631707 14 H 2.871079 2.200263 3.184023 2.661693 3.074130 15 H 4.420415 3.486279 4.253354 4.626963 3.702683 16 H 3.831067 2.761454 3.628797 4.447354 2.441646 11 12 13 14 15 11 H 0.000000 12 C 2.139582 0.000000 13 C 3.223913 1.316185 0.000000 14 H 2.527329 1.076770 2.072674 0.000000 15 H 4.128175 2.092596 1.073355 2.417494 0.000000 16 H 3.542810 2.092516 1.074716 3.042222 1.824188 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.870407 -0.452649 0.172998 2 6 0 -2.954880 0.219642 -0.149545 3 1 0 -1.889991 -1.529441 0.168951 4 1 0 -3.869681 -0.273896 -0.416782 5 1 0 -2.972726 1.294248 -0.162011 6 6 0 -0.544521 0.172091 0.528899 7 6 0 0.543512 -0.177162 -0.523530 8 1 0 -0.210989 -0.188838 1.496686 9 1 0 -0.647359 1.249949 0.595501 10 1 0 0.651804 -1.254605 -0.585319 11 1 0 0.207610 0.178415 -1.492585 12 6 0 1.868782 0.453940 -0.172583 13 6 0 2.956785 -0.215345 0.144670 14 1 0 1.885686 1.530577 -0.172316 15 1 0 3.872810 0.280275 0.404192 16 1 0 2.977214 -1.289781 0.158232 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8995704 1.3644823 1.3471880 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A 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 213.1147125406 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 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=4687320. SCF Done: E(RHF) = -231.692527583 A.U. after 11 cycles Convg = 0.2243D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000050211 -0.000375998 0.000517357 2 6 0.000020353 0.000092563 0.000414492 3 1 0.000094284 0.000137674 -0.000254630 4 1 0.000121479 -0.000033468 -0.000260346 5 1 -0.000001087 -0.000030957 -0.000185005 6 6 -0.000465489 0.000151414 0.000031534 7 6 0.000219105 0.000428781 -0.000008478 8 1 0.000031057 0.000067714 -0.000095901 9 1 0.000124188 -0.000093351 -0.000085249 10 1 -0.000020507 -0.000112364 0.000107686 11 1 -0.000045276 -0.000017231 0.000022313 12 6 -0.000062281 -0.000270191 -0.000460699 13 6 -0.000023383 0.000076623 -0.000241725 14 1 0.000032565 -0.000035855 0.000209257 15 1 0.000021547 0.000037405 0.000182397 16 1 0.000003657 -0.000022760 0.000106996 ------------------------------------------------------------------- Cartesian Forces: Max 0.000517357 RMS 0.000193501 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000357042 RMS 0.000116025 Search for a local minimum. Step number 17 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 15 16 17 DE= -2.98D-05 DEPred=-3.82D-05 R= 7.80D-01 SS= 1.41D+00 RLast= 1.42D-01 DXNew= 3.3941D+00 4.2572D-01 Trust test= 7.80D-01 RLast= 1.42D-01 DXMaxT set to 2.02D+00 ITU= 1 1 1 1 1 1 1 -1 0 0 0 0 0 1 1 1 0 Eigenvalues --- 0.00134 0.00175 0.00745 0.01508 0.01928 Eigenvalues --- 0.02934 0.03137 0.03331 0.03924 0.04263 Eigenvalues --- 0.04466 0.05042 0.05634 0.08344 0.09048 Eigenvalues --- 0.12322 0.12697 0.12752 0.15797 0.15974 Eigenvalues --- 0.16000 0.16016 0.16137 0.20180 0.21708 Eigenvalues --- 0.21914 0.26053 0.28311 0.30803 0.31596 Eigenvalues --- 0.31858 0.31886 0.32041 0.33852 0.33874 Eigenvalues --- 0.33876 0.33881 0.34327 0.36823 0.39156 Eigenvalues --- 0.60477 0.69807 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 RFO step: Lambda=-3.24414441D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.80190 0.23923 -0.04113 Iteration 1 RMS(Cart)= 0.00532748 RMS(Int)= 0.00001958 Iteration 2 RMS(Cart)= 0.00002064 RMS(Int)= 0.00000120 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000120 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48705 0.00011 0.00017 0.00032 0.00049 2.48754 R2 2.03519 -0.00002 -0.00020 0.00017 -0.00003 2.03517 R3 2.85026 0.00028 -0.00043 0.00132 0.00088 2.85114 R4 2.02814 0.00010 -0.00019 0.00032 0.00013 2.02827 R5 2.03113 -0.00011 -0.00010 -0.00018 -0.00028 2.03085 R6 2.93571 -0.00016 0.00013 -0.00082 -0.00069 2.93502 R7 2.05114 0.00010 -0.00018 0.00021 0.00003 2.05117 R8 2.04997 -0.00005 -0.00021 -0.00002 -0.00023 2.04974 R9 2.04966 0.00005 -0.00014 0.00015 0.00002 2.04967 R10 2.05132 0.00002 -0.00039 0.00036 -0.00003 2.05129 R11 2.85204 -0.00016 -0.00024 -0.00059 -0.00083 2.85121 R12 2.48723 -0.00002 0.00027 0.00002 0.00029 2.48752 R13 2.03480 0.00008 -0.00036 0.00068 0.00033 2.03513 R14 2.02835 0.00002 -0.00015 0.00009 -0.00007 2.02828 R15 2.03092 -0.00004 -0.00012 0.00001 -0.00012 2.03080 A1 2.08844 0.00001 0.00005 -0.00005 -0.00001 2.08843 A2 2.17804 0.00010 0.00043 -0.00033 0.00010 2.17814 A3 2.01640 -0.00010 -0.00043 0.00051 0.00007 2.01647 A4 2.12761 -0.00008 0.00070 -0.00157 -0.00087 2.12673 A5 2.12615 0.00001 -0.00005 -0.00006 -0.00011 2.12604 A6 2.02943 0.00007 -0.00066 0.00164 0.00098 2.03040 A7 1.94196 0.00016 -0.00053 0.00149 0.00096 1.94292 A8 1.92067 -0.00006 0.00098 -0.00231 -0.00133 1.91935 A9 1.92059 -0.00015 0.00054 -0.00207 -0.00153 1.91906 A10 1.89027 -0.00001 -0.00062 0.00133 0.00070 1.89097 A11 1.90854 0.00006 -0.00050 0.00163 0.00113 1.90967 A12 1.88051 -0.00001 0.00013 -0.00005 0.00009 1.88060 A13 1.90905 0.00002 0.00008 0.00059 0.00067 1.90972 A14 1.89063 0.00003 -0.00016 0.00051 0.00035 1.89098 A15 1.94278 0.00004 -0.00031 0.00074 0.00043 1.94321 A16 1.88119 -0.00005 0.00048 -0.00076 -0.00029 1.88090 A17 1.91874 0.00000 -0.00011 -0.00004 -0.00015 1.91859 A18 1.92020 -0.00003 0.00005 -0.00108 -0.00102 1.91917 A19 2.17644 0.00036 -0.00063 0.00221 0.00158 2.17802 A20 2.01745 -0.00027 0.00017 -0.00133 -0.00115 2.01630 A21 2.08909 -0.00008 0.00048 -0.00086 -0.00038 2.08872 A22 2.12816 -0.00015 0.00061 -0.00180 -0.00119 2.12696 A23 2.12601 0.00003 0.00016 -0.00025 -0.00009 2.12592 A24 2.02902 0.00011 -0.00077 0.00205 0.00128 2.03030 D1 0.00327 0.00011 -0.00150 0.00173 0.00023 0.00351 D2 -3.13590 -0.00025 -0.00443 -0.00224 -0.00667 3.14062 D3 3.11693 0.00035 0.00157 0.00753 0.00910 3.12603 D4 -0.02224 -0.00001 -0.00136 0.00356 0.00220 -0.02004 D5 -2.00070 -0.00011 0.00220 0.00468 0.00687 -1.99383 D6 2.18721 -0.00017 0.00268 0.00357 0.00625 2.19345 D7 0.11750 -0.00002 0.00157 0.00632 0.00789 0.12539 D8 1.11399 0.00012 0.00516 0.01025 0.01541 1.12940 D9 -0.98129 0.00007 0.00563 0.00915 0.01478 -0.96650 D10 -3.05099 0.00021 0.00453 0.01190 0.01643 -3.03457 D11 -1.02347 0.00002 -0.00137 0.00397 0.00260 -1.02086 D12 1.02261 -0.00001 -0.00085 0.00368 0.00283 1.02544 D13 3.13595 -0.00001 -0.00108 0.00313 0.00205 3.13800 D14 1.08972 0.00004 -0.00089 0.00291 0.00202 1.09173 D15 3.13579 0.00001 -0.00037 0.00261 0.00224 3.13803 D16 -1.03406 0.00001 -0.00060 0.00206 0.00147 -1.03259 D17 3.13449 0.00006 -0.00136 0.00450 0.00314 3.13764 D18 -1.10261 0.00003 -0.00083 0.00420 0.00337 -1.09925 D19 1.01072 0.00003 -0.00107 0.00366 0.00259 1.01332 D20 2.00623 0.00003 -0.00544 -0.00120 -0.00664 1.99958 D21 -1.11352 -0.00008 -0.00666 -0.00270 -0.00937 -1.12289 D22 -0.11191 -0.00001 -0.00526 -0.00242 -0.00768 -0.11958 D23 3.05153 -0.00012 -0.00648 -0.00392 -0.01040 3.04113 D24 -2.18102 0.00007 -0.00581 -0.00080 -0.00661 -2.18762 D25 0.98242 -0.00004 -0.00703 -0.00230 -0.00933 0.97309 D26 -3.12212 -0.00017 -0.00131 -0.00172 -0.00302 -3.12515 D27 0.01947 0.00003 0.00086 -0.00180 -0.00094 0.01853 D28 -0.00321 -0.00006 -0.00004 -0.00016 -0.00020 -0.00341 D29 3.13838 0.00014 0.00212 -0.00024 0.00188 3.14026 Item Value Threshold Converged? Maximum Force 0.000357 0.000450 YES RMS Force 0.000116 0.000300 YES Maximum Displacement 0.019025 0.001800 NO RMS Displacement 0.005327 0.001200 NO Predicted change in Energy=-7.758620D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.024638 -1.626091 -0.404022 2 6 0 1.194833 -1.692485 0.195149 3 1 0 -0.357211 -2.488114 -0.924560 4 1 0 1.789320 -2.585984 0.179510 5 1 0 1.609177 -0.853387 0.723513 6 6 0 -0.872990 -0.413408 -0.408193 7 6 0 -2.193955 -0.685948 0.361898 8 1 0 -1.122553 -0.140423 -1.428662 9 1 0 -0.359594 0.428696 0.043260 10 1 0 -2.709339 -1.525487 -0.091972 11 1 0 -1.944230 -0.962476 1.381441 12 6 0 -3.089742 0.528148 0.362229 13 6 0 -4.262995 0.596055 -0.230737 14 1 0 -2.703324 1.389823 0.879920 15 1 0 -4.855925 1.490558 -0.213021 16 1 0 -4.680621 -0.242224 -0.757769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316347 0.000000 3 H 1.076964 2.072586 0.000000 4 H 2.091891 1.073312 2.415811 0.000000 5 H 2.092647 1.074679 3.042229 1.824906 0.000000 6 C 1.508759 2.505185 2.199334 3.486169 2.763239 7 C 2.528370 3.539040 2.876874 4.416999 3.823952 8 H 2.138491 3.227373 2.520222 4.128679 3.550003 9 H 2.137720 2.634146 3.073184 3.704685 2.445923 10 H 2.753566 3.918276 2.674390 4.629934 4.445932 11 H 2.739471 3.434227 3.188077 4.244974 3.615448 12 C 3.863580 4.828737 4.268534 5.791066 4.911110 13 C 4.832366 5.933522 5.024802 6.850123 6.123225 14 H 4.264507 5.016488 4.878400 6.039988 4.863549 15 H 5.793952 6.849090 6.047689 7.805867 6.940368 16 H 4.917285 6.126358 4.874804 6.944915 6.490707 6 7 8 9 10 6 C 0.000000 7 C 1.553147 0.000000 8 H 1.085430 2.156758 0.000000 9 H 1.084677 2.169986 1.752871 0.000000 10 H 2.169999 1.084641 2.494601 3.059154 0.000000 11 H 2.156808 1.085494 3.040987 2.497431 1.753088 12 C 2.528649 1.508795 2.743011 2.750516 2.137387 13 C 3.541559 2.505130 3.440901 3.916583 2.633257 14 H 2.874195 2.199233 3.189049 2.667739 3.073051 15 H 4.418931 3.486230 4.251582 4.627118 3.703919 16 H 3.827475 2.762979 3.622197 4.445566 2.444586 11 12 13 14 15 11 H 0.000000 12 C 2.138446 0.000000 13 C 3.225649 1.316338 0.000000 14 H 2.522114 1.076943 2.072728 0.000000 15 H 4.127670 2.092021 1.073320 2.416270 0.000000 16 H 3.547227 2.092550 1.074655 3.042253 1.824833 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.870577 -0.455422 0.167847 2 6 0 -2.954000 0.222156 -0.148145 3 1 0 -1.894167 -1.532099 0.160000 4 1 0 -3.871350 -0.267899 -0.413313 5 1 0 -2.969500 1.296721 -0.150796 6 6 0 -0.543506 0.163400 0.531573 7 6 0 0.543010 -0.167061 -0.527929 8 1 0 -0.209395 -0.214237 1.492780 9 1 0 -0.648012 1.239622 0.617301 10 1 0 0.650386 -1.243187 -0.610806 11 1 0 0.207242 0.207391 -1.489877 12 6 0 1.869046 0.455766 -0.167127 13 6 0 2.955927 -0.218723 0.143514 14 1 0 1.888329 1.532479 -0.156030 15 1 0 3.872308 0.273722 0.407634 16 1 0 2.974757 -1.293213 0.144707 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8731368 1.3647357 1.3476487 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A 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 213.1086823860 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.692534177 A.U. after 9 cycles Convg = 0.8837D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000305296 -0.000121637 0.000085145 2 6 -0.000231016 0.000089622 -0.000210005 3 1 -0.000039171 0.000031971 0.000032321 4 1 0.000035204 -0.000027802 0.000053517 5 1 0.000007356 -0.000040402 0.000018193 6 6 -0.000088049 -0.000183017 0.000101243 7 6 0.000032631 0.000217982 -0.000041948 8 1 -0.000015710 0.000097275 -0.000032331 9 1 -0.000032187 0.000064007 0.000018745 10 1 0.000067620 -0.000139039 0.000028321 11 1 0.000016952 -0.000077757 -0.000006532 12 6 -0.000243465 0.000115608 -0.000197747 13 6 0.000300221 -0.000007450 0.000048239 14 1 -0.000016282 -0.000032571 0.000045160 15 1 -0.000043774 0.000013156 0.000011154 16 1 -0.000055624 0.000000057 0.000046525 ------------------------------------------------------------------- Cartesian Forces: Max 0.000305296 RMS 0.000111384 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000231563 RMS 0.000056686 Search for a local minimum. Step number 18 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 15 16 17 18 DE= -6.59D-06 DEPred=-7.76D-06 R= 8.50D-01 SS= 1.41D+00 RLast= 3.91D-02 DXNew= 3.3941D+00 1.1726D-01 Trust test= 8.50D-01 RLast= 3.91D-02 DXMaxT set to 2.02D+00 ITU= 1 1 1 1 1 1 1 1 -1 0 0 0 0 0 1 1 1 0 Eigenvalues --- 0.00147 0.00185 0.00710 0.01536 0.01887 Eigenvalues --- 0.03054 0.03211 0.03274 0.03807 0.04288 Eigenvalues --- 0.04457 0.05236 0.05626 0.08740 0.08986 Eigenvalues --- 0.12485 0.12705 0.13118 0.15791 0.15915 Eigenvalues --- 0.15982 0.16007 0.16052 0.20177 0.21563 Eigenvalues --- 0.21797 0.26118 0.28279 0.30648 0.31525 Eigenvalues --- 0.31851 0.31886 0.32018 0.33806 0.33852 Eigenvalues --- 0.33875 0.33881 0.34305 0.36578 0.39049 Eigenvalues --- 0.60477 0.70646 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 RFO step: Lambda=-5.13026790D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.90199 0.08604 -0.00741 0.01938 Iteration 1 RMS(Cart)= 0.00431592 RMS(Int)= 0.00000683 Iteration 2 RMS(Cart)= 0.00001032 RMS(Int)= 0.00000035 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48754 -0.00023 -0.00014 -0.00027 -0.00041 2.48713 R2 2.03517 -0.00003 0.00004 -0.00010 -0.00006 2.03511 R3 2.85114 0.00010 -0.00005 0.00031 0.00027 2.85141 R4 2.02827 0.00004 0.00004 0.00015 0.00019 2.02846 R5 2.03085 -0.00002 0.00003 -0.00012 -0.00008 2.03077 R6 2.93502 -0.00010 0.00006 -0.00045 -0.00040 2.93463 R7 2.05117 0.00006 0.00007 0.00019 0.00026 2.05143 R8 2.04974 0.00004 0.00008 0.00007 0.00015 2.04989 R9 2.04967 0.00006 0.00006 0.00020 0.00026 2.04993 R10 2.05129 0.00002 0.00004 0.00000 0.00004 2.05133 R11 2.85121 0.00011 0.00017 0.00016 0.00034 2.85155 R12 2.48752 -0.00023 -0.00014 -0.00031 -0.00044 2.48708 R13 2.03513 -0.00001 0.00000 0.00002 0.00002 2.03515 R14 2.02828 0.00004 0.00005 0.00008 0.00013 2.02841 R15 2.03080 0.00000 0.00004 -0.00001 0.00003 2.03084 A1 2.08843 0.00003 0.00008 0.00039 0.00047 2.08890 A2 2.17814 0.00002 -0.00001 0.00011 0.00010 2.17824 A3 2.01647 -0.00005 -0.00008 -0.00047 -0.00056 2.01592 A4 2.12673 0.00003 0.00005 0.00018 0.00024 2.12697 A5 2.12604 0.00002 0.00008 0.00017 0.00026 2.12629 A6 2.03040 -0.00005 -0.00013 -0.00036 -0.00049 2.02991 A7 1.94292 0.00005 0.00008 0.00049 0.00057 1.94349 A8 1.91935 0.00001 0.00008 -0.00004 0.00004 1.91939 A9 1.91906 0.00003 0.00019 0.00008 0.00027 1.91933 A10 1.89097 -0.00003 -0.00009 0.00000 -0.00009 1.89088 A11 1.90967 -0.00004 -0.00008 -0.00004 -0.00012 1.90955 A12 1.88060 -0.00002 -0.00021 -0.00051 -0.00072 1.87988 A13 1.90972 -0.00005 -0.00013 -0.00028 -0.00041 1.90932 A14 1.89098 -0.00001 -0.00002 -0.00007 -0.00009 1.89089 A15 1.94321 -0.00002 -0.00011 0.00026 0.00016 1.94336 A16 1.88090 -0.00005 -0.00018 -0.00089 -0.00107 1.87983 A17 1.91859 0.00008 0.00019 0.00065 0.00083 1.91942 A18 1.91917 0.00004 0.00024 0.00028 0.00052 1.91969 A19 2.17802 0.00006 -0.00016 0.00051 0.00035 2.17837 A20 2.01630 -0.00004 0.00009 -0.00051 -0.00043 2.01587 A21 2.08872 -0.00002 0.00006 0.00005 0.00011 2.08883 A22 2.12696 0.00000 0.00009 -0.00013 -0.00004 2.12693 A23 2.12592 0.00003 0.00006 0.00034 0.00040 2.12632 A24 2.03030 -0.00004 -0.00015 -0.00022 -0.00037 2.02993 D1 0.00351 -0.00003 0.00009 -0.00066 -0.00057 0.00293 D2 3.14062 0.00003 0.00081 -0.00103 -0.00022 3.14040 D3 3.12603 -0.00004 -0.00064 0.00099 0.00035 3.12638 D4 -0.02004 0.00002 0.00007 0.00063 0.00070 -0.01934 D5 -1.99383 -0.00001 -0.00259 -0.00649 -0.00909 -2.00292 D6 2.19345 -0.00001 -0.00259 -0.00677 -0.00936 2.18409 D7 0.12539 -0.00001 -0.00250 -0.00617 -0.00867 0.11672 D8 1.12940 -0.00002 -0.00330 -0.00489 -0.00819 1.12121 D9 -0.96650 -0.00002 -0.00330 -0.00517 -0.00847 -0.97498 D10 -3.03457 -0.00002 -0.00321 -0.00457 -0.00778 -3.04234 D11 -1.02086 0.00006 -0.00037 0.00305 0.00268 -1.01818 D12 1.02544 -0.00002 -0.00066 0.00178 0.00112 1.02656 D13 3.13800 0.00001 -0.00044 0.00225 0.00180 3.13981 D14 1.09173 0.00009 -0.00027 0.00329 0.00302 1.09475 D15 3.13803 0.00000 -0.00057 0.00203 0.00146 3.13950 D16 -1.03259 0.00003 -0.00035 0.00249 0.00215 -1.03044 D17 3.13764 0.00003 -0.00061 0.00266 0.00204 3.13968 D18 -1.09925 -0.00006 -0.00091 0.00139 0.00048 -1.09876 D19 1.01332 -0.00003 -0.00069 0.00186 0.00117 1.01449 D20 1.99958 0.00001 -0.00246 0.00875 0.00629 2.00587 D21 -1.12289 -0.00002 -0.00198 0.00586 0.00388 -1.11901 D22 -0.11958 0.00003 -0.00235 0.00849 0.00614 -0.11344 D23 3.04113 0.00000 -0.00187 0.00560 0.00373 3.04486 D24 -2.18762 0.00001 -0.00239 0.00902 0.00662 -2.18100 D25 0.97309 -0.00002 -0.00191 0.00613 0.00421 0.97730 D26 -3.12515 -0.00004 0.00064 -0.00271 -0.00207 -3.12722 D27 0.01853 0.00004 0.00039 0.00019 0.00057 0.01910 D28 -0.00341 -0.00001 0.00014 0.00028 0.00043 -0.00298 D29 3.14026 0.00007 -0.00011 0.00318 0.00307 -3.13985 Item Value Threshold Converged? Maximum Force 0.000232 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.012780 0.001800 NO RMS Displacement 0.004315 0.001200 NO Predicted change in Energy=-1.204665D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.024791 -1.626854 -0.401251 2 6 0 1.197432 -1.692885 0.192676 3 1 0 -0.360363 -2.489319 -0.918548 4 1 0 1.791262 -2.586935 0.176624 5 1 0 1.614991 -0.853191 0.717463 6 6 0 -0.871737 -0.413180 -0.404708 7 6 0 -2.195201 -0.685618 0.360688 8 1 0 -1.118010 -0.137010 -1.425265 9 1 0 -0.358842 0.427568 0.050023 10 1 0 -2.708864 -1.525178 -0.095421 11 1 0 -1.948858 -0.963852 1.380614 12 6 0 -3.090575 0.529003 0.359258 13 6 0 -4.264715 0.596182 -0.231513 14 1 0 -2.703465 1.390991 0.875931 15 1 0 -4.857811 1.490651 -0.213399 16 1 0 -4.684548 -0.243120 -0.755187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316130 0.000000 3 H 1.076934 2.072644 0.000000 4 H 2.091917 1.073414 2.416283 0.000000 5 H 2.092561 1.074635 3.042280 1.824677 0.000000 6 C 1.508900 2.505190 2.199066 3.486363 2.763456 7 C 2.528803 3.542990 2.873398 4.420496 3.830526 8 H 2.138746 3.224865 2.522727 4.126990 3.545912 9 H 2.138100 2.634133 3.073494 3.704889 2.445778 10 H 2.752588 3.920495 2.668813 4.631681 4.450625 11 H 2.740421 3.441196 3.183789 4.251176 3.626711 12 C 3.864143 4.832343 4.265808 5.794373 4.917430 13 C 4.834311 5.937577 5.023575 6.853734 6.129615 14 H 4.264031 5.019375 4.875150 6.042806 4.869345 15 H 5.796027 6.853157 6.046853 7.809545 6.946744 16 H 4.921165 6.131717 4.875518 6.949666 6.498082 6 7 8 9 10 6 C 0.000000 7 C 1.552937 0.000000 8 H 1.085567 2.156604 0.000000 9 H 1.084757 2.169773 1.752587 0.000000 10 H 2.169617 1.084779 2.495258 3.058917 0.000000 11 H 2.156573 1.085517 3.040877 2.496933 1.752533 12 C 2.528754 1.508973 2.742100 2.751051 2.138245 13 C 3.544166 2.505314 3.444470 3.919635 2.634267 14 H 2.872333 2.199116 3.184959 2.666002 3.073694 15 H 4.421533 3.486432 4.254881 4.630363 3.705012 16 H 3.832660 2.763662 3.630490 4.450833 2.445872 11 12 13 14 15 11 H 0.000000 12 C 2.138995 0.000000 13 C 3.224260 1.316103 0.000000 14 H 2.523771 1.076953 2.072596 0.000000 15 H 4.126435 2.091847 1.073390 2.416149 0.000000 16 H 3.544728 2.092585 1.074673 3.042294 1.824696 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.870861 -0.453287 0.170215 2 6 0 -2.956617 0.219032 -0.148092 3 1 0 -1.891282 -1.530027 0.170824 4 1 0 -3.873468 -0.275154 -0.407669 5 1 0 -2.975141 1.293455 -0.158828 6 6 0 -0.544537 0.171557 0.526885 7 6 0 0.544297 -0.173600 -0.525218 8 1 0 -0.211883 -0.191392 1.494390 9 1 0 -0.649476 1.248954 0.596906 10 1 0 0.650424 -1.251003 -0.593663 11 1 0 0.210700 0.187436 -1.493058 12 6 0 1.869992 0.453401 -0.169686 13 6 0 2.957614 -0.217055 0.146058 14 1 0 1.888434 1.530196 -0.169570 15 1 0 3.873993 0.278728 0.404155 16 1 0 2.978373 -1.291485 0.155541 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9225178 1.3633273 1.3460055 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A 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 213.0825696747 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.692534946 A.U. after 9 cycles Convg = 0.8394D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000019157 0.000046125 -0.000039064 2 6 0.000061197 -0.000044321 -0.000039930 3 1 -0.000002697 -0.000015359 0.000028961 4 1 -0.000020179 0.000016876 0.000009194 5 1 -0.000018904 0.000002009 0.000034917 6 6 -0.000024469 -0.000008136 -0.000013217 7 6 0.000038465 0.000022229 -0.000094813 8 1 -0.000002126 0.000001115 -0.000000599 9 1 0.000001335 -0.000006616 0.000017263 10 1 -0.000014670 0.000016090 0.000009781 11 1 -0.000004824 0.000043631 0.000048187 12 6 0.000037382 -0.000098941 0.000115956 13 6 -0.000100841 -0.000009367 0.000036238 14 1 0.000012693 0.000003513 -0.000044272 15 1 0.000017190 0.000003637 -0.000030197 16 1 0.000039606 0.000027515 -0.000038404 ------------------------------------------------------------------- Cartesian Forces: Max 0.000115956 RMS 0.000039553 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000067624 RMS 0.000021250 Search for a local minimum. Step number 19 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 15 16 17 18 19 DE= -7.69D-07 DEPred=-1.20D-06 R= 6.38D-01 SS= 1.41D+00 RLast= 2.58D-02 DXNew= 3.3941D+00 7.7473D-02 Trust test= 6.38D-01 RLast= 2.58D-02 DXMaxT set to 2.02D+00 ITU= 1 1 1 1 1 1 1 1 1 -1 0 0 0 0 0 1 1 1 0 Eigenvalues --- 0.00176 0.00194 0.00608 0.01586 0.01922 Eigenvalues --- 0.03086 0.03224 0.03406 0.04259 0.04314 Eigenvalues --- 0.04667 0.05237 0.05626 0.08759 0.09141 Eigenvalues --- 0.12476 0.12729 0.13126 0.15784 0.15912 Eigenvalues --- 0.15991 0.16007 0.16072 0.19960 0.21553 Eigenvalues --- 0.21924 0.26007 0.28209 0.30167 0.31451 Eigenvalues --- 0.31847 0.31891 0.32047 0.33836 0.33865 Eigenvalues --- 0.33875 0.33931 0.34346 0.36838 0.39067 Eigenvalues --- 0.60525 0.70762 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-1.04766206D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.66233 0.33206 0.01235 -0.02558 0.01885 Iteration 1 RMS(Cart)= 0.00205713 RMS(Int)= 0.00000198 Iteration 2 RMS(Cart)= 0.00000291 RMS(Int)= 0.00000026 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48713 0.00002 0.00004 0.00001 0.00006 2.48718 R2 2.03511 0.00000 0.00007 -0.00008 -0.00002 2.03509 R3 2.85141 0.00000 -0.00003 0.00012 0.00009 2.85150 R4 2.02846 -0.00003 0.00000 -0.00006 -0.00006 2.02840 R5 2.03077 0.00001 0.00004 -0.00003 0.00001 2.03078 R6 2.93463 -0.00002 0.00012 -0.00022 -0.00010 2.93452 R7 2.05143 0.00000 -0.00001 0.00001 0.00000 2.05142 R8 2.04989 0.00000 0.00002 -0.00003 -0.00002 2.04988 R9 2.04993 -0.00001 -0.00003 0.00000 -0.00003 2.04990 R10 2.05133 0.00003 0.00005 0.00001 0.00006 2.05139 R11 2.85155 -0.00006 -0.00002 -0.00019 -0.00021 2.85134 R12 2.48708 0.00005 0.00004 0.00006 0.00010 2.48717 R13 2.03515 -0.00001 0.00005 -0.00008 -0.00004 2.03511 R14 2.02841 -0.00001 0.00000 -0.00003 -0.00002 2.02839 R15 2.03084 -0.00002 0.00002 -0.00008 -0.00005 2.03078 A1 2.08890 -0.00002 -0.00010 -0.00006 -0.00017 2.08873 A2 2.17824 0.00002 -0.00007 0.00015 0.00008 2.17832 A3 2.01592 0.00000 0.00016 -0.00008 0.00008 2.01599 A4 2.12697 0.00000 -0.00016 0.00014 -0.00002 2.12695 A5 2.12629 -0.00001 -0.00003 -0.00006 -0.00009 2.12621 A6 2.02991 0.00001 0.00018 -0.00007 0.00011 2.03002 A7 1.94349 -0.00001 -0.00001 0.00001 -0.00001 1.94348 A8 1.91939 0.00000 -0.00012 0.00013 0.00000 1.91939 A9 1.91933 0.00001 -0.00009 0.00006 -0.00004 1.91929 A10 1.89088 0.00001 0.00006 -0.00004 0.00003 1.89091 A11 1.90955 -0.00001 0.00010 -0.00016 -0.00006 1.90949 A12 1.87988 0.00000 0.00007 0.00000 0.00008 1.87996 A13 1.90932 0.00000 0.00008 0.00006 0.00014 1.90946 A14 1.89089 0.00001 0.00006 0.00005 0.00011 1.89100 A15 1.94336 0.00003 -0.00008 0.00009 0.00001 1.94337 A16 1.87983 0.00002 0.00016 0.00000 0.00016 1.87999 A17 1.91942 -0.00002 -0.00014 0.00003 -0.00010 1.91932 A18 1.91969 -0.00004 -0.00006 -0.00025 -0.00031 1.91939 A19 2.17837 0.00001 -0.00008 0.00014 0.00006 2.17843 A20 2.01587 0.00000 0.00011 -0.00013 -0.00001 2.01586 A21 2.08883 -0.00001 -0.00006 -0.00001 -0.00007 2.08876 A22 2.12693 0.00001 -0.00005 0.00005 0.00000 2.12692 A23 2.12632 -0.00001 -0.00011 0.00001 -0.00010 2.12622 A24 2.02993 0.00000 0.00016 -0.00005 0.00011 2.03004 D1 0.00293 0.00000 0.00041 -0.00036 0.00005 0.00298 D2 3.14040 0.00004 0.00060 0.00042 0.00102 3.14142 D3 3.12638 -0.00002 -0.00010 -0.00023 -0.00033 3.12605 D4 -0.01934 0.00002 0.00009 0.00055 0.00064 -0.01869 D5 -2.00292 0.00002 0.00132 -0.00027 0.00105 -2.00187 D6 2.18409 0.00001 0.00133 -0.00031 0.00102 2.18511 D7 0.11672 0.00000 0.00137 -0.00043 0.00095 0.11766 D8 1.12121 0.00000 0.00082 -0.00014 0.00069 1.12189 D9 -0.97498 0.00000 0.00084 -0.00018 0.00066 -0.97432 D10 -3.04234 -0.00001 0.00088 -0.00030 0.00058 -3.04176 D11 -1.01818 0.00000 -0.00090 0.00130 0.00040 -1.01778 D12 1.02656 0.00002 -0.00063 0.00137 0.00073 1.02729 D13 3.13981 0.00000 -0.00072 0.00115 0.00043 3.14023 D14 1.09475 -0.00001 -0.00102 0.00144 0.00042 1.09517 D15 3.13950 0.00002 -0.00076 0.00151 0.00075 3.14025 D16 -1.03044 0.00000 -0.00085 0.00129 0.00045 -1.03000 D17 3.13968 0.00000 -0.00084 0.00133 0.00049 3.14017 D18 -1.09876 0.00002 -0.00058 0.00140 0.00083 -1.09793 D19 1.01449 0.00000 -0.00067 0.00119 0.00052 1.01501 D20 2.00587 -0.00003 -0.00413 -0.00051 -0.00464 2.00124 D21 -1.11901 0.00001 -0.00302 -0.00037 -0.00340 -1.12241 D22 -0.11344 -0.00003 -0.00407 -0.00067 -0.00475 -0.11819 D23 3.04486 0.00000 -0.00297 -0.00054 -0.00351 3.04135 D24 -2.18100 -0.00002 -0.00415 -0.00055 -0.00470 -2.18570 D25 0.97730 0.00002 -0.00305 -0.00041 -0.00346 0.97384 D26 -3.12722 0.00005 0.00110 0.00001 0.00111 -3.12611 D27 0.01910 -0.00003 -0.00002 -0.00008 -0.00010 0.01900 D28 -0.00298 0.00001 -0.00004 -0.00014 -0.00018 -0.00316 D29 -3.13985 -0.00007 -0.00116 -0.00022 -0.00139 -3.14124 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.007645 0.001800 NO RMS Displacement 0.002057 0.001200 NO Predicted change in Energy=-3.135750D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.024344 -1.626739 -0.401764 2 6 0 1.197248 -1.692646 0.191726 3 1 0 -0.360839 -2.489378 -0.918729 4 1 0 1.791082 -2.586653 0.175532 5 1 0 1.614502 -0.853090 0.716985 6 6 0 -0.872539 -0.413263 -0.404738 7 6 0 -2.194970 -0.685682 0.362341 8 1 0 -1.120077 -0.137628 -1.425131 9 1 0 -0.359334 0.427780 0.049075 10 1 0 -2.708855 -1.525831 -0.092392 11 1 0 -1.947473 -0.962654 1.382367 12 6 0 -3.090873 0.528411 0.360896 13 6 0 -4.263556 0.596223 -0.232807 14 1 0 -2.705017 1.389957 0.879199 15 1 0 -4.856636 1.490700 -0.215342 16 1 0 -4.681518 -0.242254 -0.759233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316161 0.000000 3 H 1.076923 2.072565 0.000000 4 H 2.091905 1.073382 2.416119 0.000000 5 H 2.092543 1.074640 3.042198 1.824716 0.000000 6 C 1.508950 2.505316 2.199153 3.486432 2.763528 7 C 2.528794 3.542630 2.873760 4.420090 3.829606 8 H 2.138791 3.225260 2.522620 4.127310 3.546614 9 H 2.138110 2.634294 3.073509 3.705008 2.445969 10 H 2.752502 3.919973 2.669163 4.631042 4.449616 11 H 2.740838 3.440899 3.184860 4.250955 3.625246 12 C 3.864052 4.832152 4.265862 5.794089 4.916900 13 C 4.832824 5.936289 5.022213 6.852450 6.128147 14 H 4.265060 5.020233 4.876162 6.043466 4.869890 15 H 5.794579 6.851928 6.045492 7.808313 6.945374 16 H 4.918304 6.129261 4.872707 6.947268 6.495553 6 7 8 9 10 6 C 0.000000 7 C 1.552884 0.000000 8 H 1.085565 2.156575 0.000000 9 H 1.084749 2.169676 1.752627 0.000000 10 H 2.169659 1.084762 2.495499 3.058898 0.000000 11 H 2.156631 1.085551 3.040937 2.496630 1.752650 12 C 2.528627 1.508862 2.741813 2.751121 2.138064 13 C 3.542262 2.505300 3.441168 3.918007 2.634374 14 H 2.873687 2.198993 3.186768 2.667793 3.073406 15 H 4.419726 3.486377 4.251697 4.628763 3.705070 16 H 3.829260 2.763598 3.624670 4.447874 2.446149 11 12 13 14 15 11 H 0.000000 12 C 2.138701 0.000000 13 C 3.225387 1.316156 0.000000 14 H 2.522267 1.076933 2.072586 0.000000 15 H 4.127330 2.091882 1.073377 2.416119 0.000000 16 H 3.546889 2.092549 1.074644 3.042224 1.824723 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.870489 -0.454077 0.168743 2 6 0 -2.956342 0.219665 -0.146336 3 1 0 -1.891080 -1.530795 0.164522 4 1 0 -3.873226 -0.273369 -0.407849 5 1 0 -2.974521 1.294130 -0.153161 6 6 0 -0.543867 0.169075 0.527469 7 6 0 0.544057 -0.170636 -0.527267 8 1 0 -0.210376 -0.198730 1.492847 9 1 0 -0.648845 1.246091 0.602939 10 1 0 0.650022 -1.247643 -0.601673 11 1 0 0.210033 0.195918 -1.492920 12 6 0 1.870065 0.454111 -0.169412 13 6 0 2.956522 -0.218144 0.146736 14 1 0 1.889593 1.530863 -0.166710 15 1 0 3.872933 0.276158 0.407494 16 1 0 2.975791 -1.292584 0.154917 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9064882 1.3637664 1.3465401 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A 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 213.0916199472 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.692535261 A.U. after 9 cycles Convg = 0.3335D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000003822 0.000032732 -0.000010380 2 6 -0.000032309 -0.000015626 0.000008640 3 1 -0.000009071 -0.000004603 -0.000003118 4 1 0.000001877 0.000006488 0.000000312 5 1 0.000011661 0.000008048 -0.000003624 6 6 0.000022282 -0.000028334 -0.000005833 7 6 -0.000007812 -0.000017633 -0.000010912 8 1 -0.000000803 0.000003025 0.000006552 9 1 0.000004393 0.000003510 0.000007928 10 1 0.000005116 -0.000005589 0.000003794 11 1 0.000007001 0.000002967 0.000002901 12 6 -0.000014142 0.000010678 0.000004376 13 6 0.000016310 0.000002963 0.000017162 14 1 -0.000002224 0.000006326 -0.000003183 15 1 -0.000001801 -0.000002357 -0.000009246 16 1 -0.000004300 -0.000002595 -0.000005369 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032732 RMS 0.000011314 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000036038 RMS 0.000007277 Search for a local minimum. Step number 20 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 15 16 17 18 19 20 DE= -3.15D-07 DEPred=-3.14D-07 R= 1.00D+00 Trust test= 1.00D+00 RLast= 1.07D-02 DXMaxT set to 2.02D+00 ITU= 0 1 1 1 1 1 1 1 1 1 -1 0 0 0 0 0 1 1 1 0 Eigenvalues --- 0.00176 0.00205 0.00523 0.01580 0.01919 Eigenvalues --- 0.03127 0.03333 0.03341 0.04275 0.04355 Eigenvalues --- 0.04641 0.05246 0.05629 0.08882 0.09229 Eigenvalues --- 0.12654 0.12743 0.13117 0.15790 0.15952 Eigenvalues --- 0.16007 0.16038 0.16087 0.20208 0.21671 Eigenvalues --- 0.21892 0.26603 0.28766 0.30226 0.31529 Eigenvalues --- 0.31851 0.31882 0.32097 0.33839 0.33861 Eigenvalues --- 0.33875 0.33912 0.34378 0.36794 0.39165 Eigenvalues --- 0.60498 0.70764 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-9.74910447D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.99830 -0.01327 0.00513 0.00925 0.00059 Iteration 1 RMS(Cart)= 0.00055485 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48718 -0.00001 0.00000 -0.00004 -0.00003 2.48715 R2 2.03509 0.00001 0.00000 0.00002 0.00002 2.03511 R3 2.85150 -0.00004 -0.00001 -0.00010 -0.00011 2.85139 R4 2.02840 0.00000 0.00000 0.00000 -0.00001 2.02839 R5 2.03078 0.00001 0.00000 0.00002 0.00003 2.03080 R6 2.93452 0.00000 0.00001 0.00000 0.00001 2.93454 R7 2.05142 -0.00001 0.00000 0.00000 0.00000 2.05142 R8 2.04988 0.00001 0.00000 0.00003 0.00003 2.04991 R9 2.04990 0.00000 0.00000 0.00001 0.00001 2.04991 R10 2.05139 0.00000 0.00000 0.00003 0.00003 2.05142 R11 2.85134 0.00002 0.00000 0.00005 0.00006 2.85139 R12 2.48717 -0.00001 0.00000 -0.00003 -0.00003 2.48715 R13 2.03511 0.00000 0.00000 0.00001 0.00001 2.03512 R14 2.02839 0.00000 0.00000 0.00001 0.00000 2.02839 R15 2.03078 0.00001 0.00000 0.00002 0.00002 2.03080 A1 2.08873 0.00001 -0.00001 0.00004 0.00003 2.08877 A2 2.17832 0.00000 0.00000 0.00002 0.00002 2.17834 A3 2.01599 -0.00001 0.00001 -0.00006 -0.00006 2.01593 A4 2.12695 0.00000 0.00001 0.00002 0.00003 2.12698 A5 2.12621 0.00000 0.00000 0.00002 0.00002 2.12622 A6 2.03002 -0.00001 0.00000 -0.00004 -0.00004 2.02998 A7 1.94348 -0.00001 -0.00002 -0.00004 -0.00006 1.94342 A8 1.91939 0.00000 0.00001 0.00001 0.00003 1.91942 A9 1.91929 0.00001 0.00001 0.00004 0.00005 1.91934 A10 1.89091 0.00000 -0.00001 0.00000 -0.00001 1.89090 A11 1.90949 0.00000 -0.00001 0.00000 -0.00001 1.90948 A12 1.87996 0.00000 0.00001 -0.00001 0.00000 1.87996 A13 1.90946 0.00000 0.00000 -0.00001 -0.00001 1.90945 A14 1.89100 -0.00001 0.00000 -0.00006 -0.00006 1.89094 A15 1.94337 0.00000 -0.00001 0.00001 0.00000 1.94337 A16 1.87999 0.00000 0.00002 -0.00005 -0.00003 1.87996 A17 1.91932 0.00000 -0.00001 0.00005 0.00004 1.91937 A18 1.91939 0.00001 0.00000 0.00005 0.00005 1.91944 A19 2.17843 -0.00001 -0.00002 -0.00001 -0.00003 2.17840 A20 2.01586 0.00001 0.00002 0.00003 0.00004 2.01590 A21 2.08876 0.00000 0.00000 -0.00002 -0.00002 2.08874 A22 2.12692 0.00001 0.00001 0.00004 0.00005 2.12697 A23 2.12622 0.00000 0.00000 0.00000 0.00000 2.12622 A24 2.03004 -0.00001 -0.00001 -0.00004 -0.00005 2.02999 D1 0.00298 0.00000 0.00000 0.00024 0.00024 0.00322 D2 3.14142 -0.00001 0.00006 -0.00016 -0.00010 3.14132 D3 3.12605 0.00000 -0.00009 0.00008 -0.00001 3.12604 D4 -0.01869 -0.00001 -0.00004 -0.00032 -0.00035 -0.01905 D5 -2.00187 0.00000 0.00006 0.00044 0.00050 -2.00136 D6 2.18511 0.00001 0.00007 0.00046 0.00053 2.18564 D7 0.11766 0.00000 0.00004 0.00044 0.00048 0.11815 D8 1.12189 0.00000 -0.00003 0.00029 0.00026 1.12215 D9 -0.97432 0.00000 -0.00002 0.00031 0.00029 -0.97403 D10 -3.04176 0.00000 -0.00004 0.00029 0.00024 -3.04152 D11 -1.01778 0.00001 -0.00007 0.00081 0.00074 -1.01705 D12 1.02729 0.00000 -0.00005 0.00071 0.00066 1.02795 D13 3.14023 0.00001 -0.00005 0.00074 0.00069 3.14092 D14 1.09517 0.00000 -0.00007 0.00080 0.00073 1.09590 D15 3.14025 0.00000 -0.00005 0.00070 0.00065 3.14090 D16 -1.03000 0.00000 -0.00005 0.00073 0.00068 -1.02932 D17 3.14017 0.00001 -0.00007 0.00079 0.00072 3.14089 D18 -1.09793 0.00000 -0.00005 0.00069 0.00064 -1.09729 D19 1.01501 0.00000 -0.00005 0.00072 0.00067 1.01567 D20 2.00124 0.00000 -0.00005 -0.00006 -0.00011 2.00112 D21 -1.12241 0.00000 0.00001 0.00013 0.00014 -1.12227 D22 -0.11819 0.00000 -0.00004 -0.00009 -0.00013 -0.11833 D23 3.04135 0.00000 0.00002 0.00010 0.00012 3.04147 D24 -2.18570 0.00000 -0.00006 -0.00009 -0.00015 -2.18585 D25 0.97384 0.00000 0.00000 0.00010 0.00010 0.97394 D26 -3.12611 0.00001 0.00006 0.00023 0.00029 -3.12582 D27 0.01900 0.00000 0.00000 0.00007 0.00008 0.01907 D28 -0.00316 0.00000 0.00000 0.00003 0.00003 -0.00313 D29 -3.14124 0.00000 -0.00006 -0.00013 -0.00018 -3.14142 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001277 0.001800 YES RMS Displacement 0.000555 0.001200 YES Predicted change in Energy=-2.533308D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3162 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0769 -DE/DX = 0.0 ! ! R3 R(1,6) 1.5089 -DE/DX = 0.0 ! ! R4 R(2,4) 1.0734 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0746 -DE/DX = 0.0 ! ! R6 R(6,7) 1.5529 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0856 -DE/DX = 0.0 ! ! R8 R(6,9) 1.0847 -DE/DX = 0.0 ! ! R9 R(7,10) 1.0848 -DE/DX = 0.0 ! ! R10 R(7,11) 1.0856 -DE/DX = 0.0 ! ! R11 R(7,12) 1.5089 -DE/DX = 0.0 ! ! R12 R(12,13) 1.3162 -DE/DX = 0.0 ! ! R13 R(12,14) 1.0769 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0734 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0746 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.6756 -DE/DX = 0.0 ! ! A2 A(2,1,6) 124.8088 -DE/DX = 0.0 ! ! A3 A(3,1,6) 115.5078 -DE/DX = 0.0 ! ! A4 A(1,2,4) 121.8653 -DE/DX = 0.0 ! ! A5 A(1,2,5) 121.8227 -DE/DX = 0.0 ! ! A6 A(4,2,5) 116.3118 -DE/DX = 0.0 ! ! A7 A(1,6,7) 111.3534 -DE/DX = 0.0 ! ! A8 A(1,6,8) 109.9729 -DE/DX = 0.0 ! ! A9 A(1,6,9) 109.9673 -DE/DX = 0.0 ! ! A10 A(7,6,8) 108.3409 -DE/DX = 0.0 ! ! A11 A(7,6,9) 109.4058 -DE/DX = 0.0 ! ! A12 A(8,6,9) 107.7136 -DE/DX = 0.0 ! ! A13 A(6,7,10) 109.4038 -DE/DX = 0.0 ! ! A14 A(6,7,11) 108.3461 -DE/DX = 0.0 ! ! A15 A(6,7,12) 111.347 -DE/DX = 0.0 ! ! A16 A(10,7,11) 107.7157 -DE/DX = 0.0 ! ! A17 A(10,7,12) 109.969 -DE/DX = 0.0 ! ! A18 A(11,7,12) 109.9727 -DE/DX = 0.0 ! ! A19 A(7,12,13) 124.8147 -DE/DX = 0.0 ! ! A20 A(7,12,14) 115.5001 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.6773 -DE/DX = 0.0 ! ! A22 A(12,13,15) 121.8637 -DE/DX = 0.0 ! ! A23 A(12,13,16) 121.8235 -DE/DX = 0.0 ! ! A24 A(15,13,16) 116.3125 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 0.1708 -DE/DX = 0.0 ! ! D2 D(3,1,2,5) 179.9903 -DE/DX = 0.0 ! ! D3 D(6,1,2,4) 179.1094 -DE/DX = 0.0 ! ! D4 D(6,1,2,5) -1.0711 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) -114.6985 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) 125.1974 -DE/DX = 0.0 ! ! D7 D(2,1,6,9) 6.7417 -DE/DX = 0.0 ! ! D8 D(3,1,6,7) 64.2797 -DE/DX = 0.0 ! ! D9 D(3,1,6,8) -55.8244 -DE/DX = 0.0 ! ! D10 D(3,1,6,9) -174.2801 -DE/DX = 0.0 ! ! D11 D(1,6,7,10) -58.3146 -DE/DX = 0.0 ! ! D12 D(1,6,7,11) 58.8596 -DE/DX = 0.0 ! ! D13 D(1,6,7,12) 179.9222 -DE/DX = 0.0 ! ! D14 D(8,6,7,10) 62.7488 -DE/DX = 0.0 ! ! D15 D(8,6,7,11) 179.923 -DE/DX = 0.0 ! ! D16 D(8,6,7,12) -59.0144 -DE/DX = 0.0 ! ! D17 D(9,6,7,10) 179.9187 -DE/DX = 0.0 ! ! D18 D(9,6,7,11) -62.907 -DE/DX = 0.0 ! ! D19 D(9,6,7,12) 58.1555 -DE/DX = 0.0 ! ! D20 D(6,7,12,13) 114.6624 -DE/DX = 0.0 ! ! D21 D(6,7,12,14) -64.3092 -DE/DX = 0.0 ! ! D22 D(10,7,12,13) -6.772 -DE/DX = 0.0 ! ! D23 D(10,7,12,14) 174.2564 -DE/DX = 0.0 ! ! D24 D(11,7,12,13) -125.2313 -DE/DX = 0.0 ! ! D25 D(11,7,12,14) 55.7971 -DE/DX = 0.0 ! ! D26 D(7,12,13,15) -179.1129 -DE/DX = 0.0 ! ! D27 D(7,12,13,16) 1.0885 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) -0.1813 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) -179.9799 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.024344 -1.626739 -0.401764 2 6 0 1.197248 -1.692646 0.191726 3 1 0 -0.360839 -2.489378 -0.918729 4 1 0 1.791082 -2.586653 0.175532 5 1 0 1.614502 -0.853090 0.716985 6 6 0 -0.872539 -0.413263 -0.404738 7 6 0 -2.194970 -0.685682 0.362341 8 1 0 -1.120077 -0.137628 -1.425131 9 1 0 -0.359334 0.427780 0.049075 10 1 0 -2.708855 -1.525831 -0.092392 11 1 0 -1.947473 -0.962654 1.382367 12 6 0 -3.090873 0.528411 0.360896 13 6 0 -4.263556 0.596223 -0.232807 14 1 0 -2.705017 1.389957 0.879199 15 1 0 -4.856636 1.490700 -0.215342 16 1 0 -4.681518 -0.242254 -0.759233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316161 0.000000 3 H 1.076923 2.072565 0.000000 4 H 2.091905 1.073382 2.416119 0.000000 5 H 2.092543 1.074640 3.042198 1.824716 0.000000 6 C 1.508950 2.505316 2.199153 3.486432 2.763528 7 C 2.528794 3.542630 2.873760 4.420090 3.829606 8 H 2.138791 3.225260 2.522620 4.127310 3.546614 9 H 2.138110 2.634294 3.073509 3.705008 2.445969 10 H 2.752502 3.919973 2.669163 4.631042 4.449616 11 H 2.740838 3.440899 3.184860 4.250955 3.625246 12 C 3.864052 4.832152 4.265862 5.794089 4.916900 13 C 4.832824 5.936289 5.022213 6.852450 6.128147 14 H 4.265060 5.020233 4.876162 6.043466 4.869890 15 H 5.794579 6.851928 6.045492 7.808313 6.945374 16 H 4.918304 6.129261 4.872707 6.947268 6.495553 6 7 8 9 10 6 C 0.000000 7 C 1.552884 0.000000 8 H 1.085565 2.156575 0.000000 9 H 1.084749 2.169676 1.752627 0.000000 10 H 2.169659 1.084762 2.495499 3.058898 0.000000 11 H 2.156631 1.085551 3.040937 2.496630 1.752650 12 C 2.528627 1.508862 2.741813 2.751121 2.138064 13 C 3.542262 2.505300 3.441168 3.918007 2.634374 14 H 2.873687 2.198993 3.186768 2.667793 3.073406 15 H 4.419726 3.486377 4.251697 4.628763 3.705070 16 H 3.829260 2.763598 3.624670 4.447874 2.446149 11 12 13 14 15 11 H 0.000000 12 C 2.138701 0.000000 13 C 3.225387 1.316156 0.000000 14 H 2.522267 1.076933 2.072586 0.000000 15 H 4.127330 2.091882 1.073377 2.416119 0.000000 16 H 3.546889 2.092549 1.074644 3.042224 1.824723 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.870489 -0.454077 0.168743 2 6 0 -2.956342 0.219665 -0.146336 3 1 0 -1.891080 -1.530795 0.164522 4 1 0 -3.873226 -0.273369 -0.407849 5 1 0 -2.974521 1.294130 -0.153161 6 6 0 -0.543867 0.169075 0.527469 7 6 0 0.544057 -0.170636 -0.527267 8 1 0 -0.210376 -0.198730 1.492847 9 1 0 -0.648845 1.246091 0.602939 10 1 0 0.650022 -1.247643 -0.601673 11 1 0 0.210033 0.195918 -1.492920 12 6 0 1.870065 0.454111 -0.169412 13 6 0 2.956522 -0.218144 0.146736 14 1 0 1.889593 1.530863 -0.166710 15 1 0 3.872933 0.276158 0.407494 16 1 0 2.975791 -1.292584 0.154917 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9064882 1.3637664 1.3465401 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17277 -11.17255 -11.16818 -11.16797 -11.15787 Alpha occ. eigenvalues -- -11.15787 -1.09909 -1.05402 -0.97643 -0.86631 Alpha occ. eigenvalues -- -0.76232 -0.75261 -0.65914 -0.63806 -0.61329 Alpha occ. eigenvalues -- -0.56626 -0.56537 -0.52796 -0.49669 -0.48257 Alpha occ. eigenvalues -- -0.46366 -0.37255 -0.35297 Alpha virt. eigenvalues -- 0.18371 0.19658 0.28203 0.28623 0.30479 Alpha virt. eigenvalues -- 0.32312 0.33426 0.34211 0.37389 0.37415 Alpha virt. eigenvalues -- 0.37827 0.39230 0.43784 0.51321 0.53017 Alpha virt. eigenvalues -- 0.60383 0.60432 0.85537 0.90358 0.92873 Alpha virt. eigenvalues -- 0.94067 0.98692 0.99997 1.01560 1.01845 Alpha virt. eigenvalues -- 1.09460 1.10509 1.11893 1.12369 1.12458 Alpha virt. eigenvalues -- 1.19320 1.21502 1.27301 1.30308 1.33137 Alpha virt. eigenvalues -- 1.36150 1.36848 1.39495 1.39599 1.42241 Alpha virt. eigenvalues -- 1.43028 1.46180 1.62116 1.66276 1.72139 Alpha virt. eigenvalues -- 1.76262 1.81098 1.98568 2.16359 2.22781 Alpha virt. eigenvalues -- 2.52946 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.268813 0.544577 0.398237 -0.051143 -0.054803 0.273832 2 C 0.544577 5.195548 -0.040988 0.396010 0.399800 -0.080069 3 H 0.398237 -0.040988 0.459311 -0.002115 0.002310 -0.040142 4 H -0.051143 0.396010 -0.002115 0.466150 -0.021666 0.002628 5 H -0.054803 0.399800 0.002310 -0.021666 0.469524 -0.001949 6 C 0.273832 -0.080069 -0.040142 0.002628 -0.001949 5.462875 7 C -0.082139 0.000760 -0.000136 -0.000070 0.000056 0.234600 8 H -0.045511 0.000948 -0.000551 -0.000059 0.000058 0.382647 9 H -0.049634 0.001785 0.002211 0.000055 0.002262 0.391657 10 H -0.000100 0.000181 0.001401 0.000000 0.000003 -0.043496 11 H 0.000958 0.000917 0.000210 -0.000010 0.000062 -0.049124 12 C 0.004458 -0.000055 -0.000032 0.000001 -0.000001 -0.082165 13 C -0.000055 0.000000 0.000002 0.000000 0.000000 0.000765 14 H -0.000032 0.000002 0.000000 0.000000 0.000000 -0.000140 15 H 0.000001 0.000000 0.000000 0.000000 0.000000 -0.000070 16 H -0.000001 0.000000 0.000000 0.000000 0.000000 0.000056 7 8 9 10 11 12 1 C -0.082139 -0.045511 -0.049634 -0.000100 0.000958 0.004458 2 C 0.000760 0.000948 0.001785 0.000181 0.000917 -0.000055 3 H -0.000136 -0.000551 0.002211 0.001401 0.000210 -0.000032 4 H -0.000070 -0.000059 0.000055 0.000000 -0.000010 0.000001 5 H 0.000056 0.000058 0.002262 0.000003 0.000062 -0.000001 6 C 0.234600 0.382647 0.391657 -0.043496 -0.049124 -0.082165 7 C 5.462938 -0.049121 -0.043505 0.391644 0.382660 0.273831 8 H -0.049121 0.500996 -0.022577 -0.001052 0.003367 0.000963 9 H -0.043505 -0.022577 0.499267 0.002813 -0.001038 -0.000111 10 H 0.391644 -0.001052 0.002813 0.499289 -0.022576 -0.049630 11 H 0.382660 0.003367 -0.001038 -0.022576 0.500965 -0.045515 12 C 0.273831 0.000963 -0.000111 -0.049630 -0.045515 5.268818 13 C -0.080079 0.000916 0.000183 0.001783 0.000949 0.544576 14 H -0.040163 0.000208 0.001406 0.002212 -0.000553 0.398239 15 H 0.002628 -0.000010 0.000000 0.000055 -0.000059 -0.051145 16 H -0.001948 0.000061 0.000004 0.002262 0.000057 -0.054803 13 14 15 16 1 C -0.000055 -0.000032 0.000001 -0.000001 2 C 0.000000 0.000002 0.000000 0.000000 3 H 0.000002 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000765 -0.000140 -0.000070 0.000056 7 C -0.080079 -0.040163 0.002628 -0.001948 8 H 0.000916 0.000208 -0.000010 0.000061 9 H 0.000183 0.001406 0.000000 0.000004 10 H 0.001783 0.002212 0.000055 0.002262 11 H 0.000949 -0.000553 -0.000059 0.000057 12 C 0.544576 0.398239 -0.051145 -0.054803 13 C 5.195551 -0.040983 0.396012 0.399800 14 H -0.040983 0.459323 -0.002116 0.002310 15 H 0.396012 -0.002116 0.466146 -0.021665 16 H 0.399800 0.002310 -0.021665 0.469521 Mulliken atomic charges: 1 1 C -0.207458 2 C -0.419417 3 H 0.220285 4 H 0.210220 5 H 0.204345 6 C -0.451905 7 C -0.451956 8 H 0.228717 9 H 0.215224 10 H 0.215209 11 H 0.228730 12 C -0.207429 13 C -0.419421 14 H 0.220288 15 H 0.210223 16 H 0.204346 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012827 2 C -0.004852 6 C -0.007965 7 C -0.008017 12 C 0.012859 13 C -0.004852 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 910.3173 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= -0.0002 Z= -0.0002 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.8992 YY= -36.1948 ZZ= -42.0927 XY= -0.0373 XZ= 1.6269 YZ= -0.2393 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1630 YY= 2.8674 ZZ= -3.0304 XY= -0.0373 XZ= 1.6269 YZ= -0.2393 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0014 YYY= 0.0017 ZZZ= -0.0010 XYY= 0.0006 XXY= 0.0036 XXZ= -0.0021 XZZ= -0.0004 YZZ= -0.0023 YYZ= 0.0006 XYZ= -0.0073 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1018.2056 YYYY= -93.2261 ZZZZ= -87.8138 XXXY= 3.9104 XXXZ= 36.2203 YYYX= -1.7145 YYYZ= -0.1292 ZZZX= 1.0221 ZZZY= -1.3293 XXYY= -183.2147 XXZZ= -217.9090 YYZZ= -33.4069 XXYZ= 1.2302 YYXZ= 0.6191 ZZXY= -0.2031 N-N= 2.130916199472D+02 E-N=-9.643581006101D+02 KE= 2.312827644012D+02 1|1|UNPC-CHWS-133|FOpt|RHF|3-21G|C6H10|PGC09|28-Jan-2013|0||# opt hf/3 -21g geom=connectivity||Title Card Required||0,1|C,0.0243437617,-1.626 7387212,-0.4017643728|C,1.1972476974,-1.6926463975,0.1917264529|H,-0.3 608389809,-2.489377894,-0.9187286942|H,1.7910817269,-2.5866527601,0.17 55315805|H,1.6145024549,-0.8530904159,0.7169847827|C,-0.872538901,-0.4 132633864,-0.4047381112|C,-2.1949704952,-0.6856822181,0.3623408008|H,- 1.1200766658,-0.1376283791,-1.4251310444|H,-0.3593340643,0.4277800435, 0.0490753096|H,-2.7088545287,-1.5258309695,-0.0923923664|H,-1.94747344 01,-0.9626544705,1.3823665475|C,-3.0908731719,0.5284109956,0.360896035 9|C,-4.263555931,0.596223252,-0.2328068615|H,-2.7050173443,1.389957382 ,0.8791990901|H,-4.8566363675,1.4907003736,-0.215341672|H,-4.681517820 2,-0.2422537645,-0.7592327077||Version=EM64W-G09RevC.01|State=1-A|HF=- 231.6925353|RMSD=3.335e-009|RMSF=1.131e-005|Dipole=-0.0000737,-0.00010 71,0.000034|Quadrupole=-0.1350722,1.2284933,-1.0934211,-0.0352246,1.79 14721,1.3195422|PG=C01 [X(C6H10)]||@ THIS CURIOUS WORLD WHICH WE INHABIT IS MORE WONDERFUL THAN IT IS CONVENIENT; MORE BEAUTIFUL THAN IT IS USEFUL; IT IS MORE TO BE ADMIRED THAN IT IS TO BE USED. -- THOREAU Job cpu time: 0 days 0 hours 0 minutes 55.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 28 15:01:28 2013.