Entering Link 1 = C:\G09W\l1.exe PID= 5972. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, 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 B.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: IA32W-G09RevB.01 12-Aug-2010 30-Nov-2013 ****************************************** %chk=C:\Users\Keir\Dropbox\Physical Computational\antiHF.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; -------------------- Anti HF optimisation -------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.63939 -0.42905 0.15144 H 0.6545 -1.04662 -0.72222 H 0.6545 -1.04663 1.02509 C -0.63939 0.42905 0.15144 H -0.65356 1.04803 -0.72123 H -0.65545 1.04522 1.02606 C -1.87467 -0.49057 0.14862 C -3.11566 -0.02367 0.14796 H -1.64444 -1.56443 0.14723 H -3.9966 -0.6795 0.14597 H -3.34588 1.05019 0.14934 C 1.87467 0.49057 0.15144 C 3.11566 0.02367 0.15229 H 1.64445 1.56443 0.1507 H 3.99661 0.6795 0.15231 H 3.34588 -1.05019 0.15303 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.54 estimate D2E/DX2 ! ! R4 R(1,12) 1.54 estimate D2E/DX2 ! ! R5 R(4,5) 1.07 estimate D2E/DX2 ! ! R6 R(4,6) 1.07 estimate D2E/DX2 ! ! R7 R(4,7) 1.54 estimate D2E/DX2 ! ! R8 R(7,8) 1.3259 estimate D2E/DX2 ! ! R9 R(7,9) 1.0983 estimate D2E/DX2 ! ! R10 R(8,10) 1.0983 estimate D2E/DX2 ! ! R11 R(8,11) 1.0983 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) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,12) 109.4713 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,12) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,12) 109.4712 estimate D2E/DX2 ! ! A7 A(1,4,5) 109.4712 estimate D2E/DX2 ! ! A8 A(1,4,6) 109.4712 estimate D2E/DX2 ! ! A9 A(1,4,7) 109.4712 estimate D2E/DX2 ! ! A10 A(5,4,6) 109.4712 estimate D2E/DX2 ! ! A11 A(5,4,7) 109.4713 estimate D2E/DX2 ! ! A12 A(6,4,7) 109.4712 estimate D2E/DX2 ! ! A13 A(4,7,8) 122.7159 estimate D2E/DX2 ! ! A14 A(4,7,9) 114.5661 estimate D2E/DX2 ! ! A15 A(8,7,9) 122.718 estimate D2E/DX2 ! ! A16 A(7,8,10) 122.7159 estimate D2E/DX2 ! ! A17 A(7,8,11) 122.718 estimate D2E/DX2 ! ! A18 A(10,8,11) 114.5661 estimate D2E/DX2 ! ! A19 A(1,12,13) 122.7159 estimate D2E/DX2 ! ! A20 A(1,12,14) 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(2,1,4,5) -60.111 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 179.889 estimate D2E/DX2 ! ! D3 D(2,1,4,7) 59.889 estimate D2E/DX2 ! ! D4 D(3,1,4,5) 179.889 estimate D2E/DX2 ! ! D5 D(3,1,4,6) 59.889 estimate D2E/DX2 ! ! D6 D(3,1,4,7) -60.111 estimate D2E/DX2 ! ! D7 D(12,1,4,5) 59.889 estimate D2E/DX2 ! ! D8 D(12,1,4,6) -60.111 estimate D2E/DX2 ! ! D9 D(12,1,4,7) 179.889 estimate D2E/DX2 ! ! D10 D(2,1,12,13) -60.0438 estimate D2E/DX2 ! ! D11 D(2,1,12,14) 119.9575 estimate D2E/DX2 ! ! D12 D(3,1,12,13) 59.9563 estimate D2E/DX2 ! ! D13 D(3,1,12,14) -120.0425 estimate D2E/DX2 ! ! D14 D(4,1,12,13) 179.9563 estimate D2E/DX2 ! ! D15 D(4,1,12,14) -0.0425 estimate D2E/DX2 ! ! D16 D(1,4,7,8) -179.996 estimate D2E/DX2 ! ! D17 D(1,4,7,9) 0.0052 estimate D2E/DX2 ! ! D18 D(5,4,7,8) -59.996 estimate D2E/DX2 ! ! D19 D(5,4,7,9) 120.0052 estimate D2E/DX2 ! ! D20 D(6,4,7,8) 60.004 estimate D2E/DX2 ! ! D21 D(6,4,7,9) -119.9948 estimate D2E/DX2 ! ! D22 D(4,7,8,10) -179.9988 estimate D2E/DX2 ! ! D23 D(4,7,8,11) 0.0016 estimate D2E/DX2 ! ! D24 D(9,7,8,10) -0.0002 estimate D2E/DX2 ! ! D25 D(9,7,8,11) -179.9998 estimate D2E/DX2 ! ! D26 D(1,12,13,15) -179.9988 estimate D2E/DX2 ! ! D27 D(1,12,13,16) 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 0.639390 -0.429046 0.151437 2 1 0 0.654504 -1.046625 -0.722215 3 1 0 0.654502 -1.046627 1.025087 4 6 0 -0.639390 0.429046 0.151437 5 1 0 -0.653559 1.048032 -0.721235 6 1 0 -0.655448 1.045218 1.026065 7 6 0 -1.874665 -0.490567 0.148622 8 6 0 -3.115656 -0.023668 0.147955 9 1 0 -1.644445 -1.564428 0.147233 10 1 0 -3.996605 -0.679499 0.145967 11 1 0 -3.345876 1.050194 0.149340 12 6 0 1.874667 0.490569 0.151440 13 6 0 3.115658 0.023671 0.152292 14 1 0 1.644447 1.564431 0.150701 15 1 0 3.996607 0.679504 0.152313 16 1 0 3.345877 -1.050191 0.153027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747303 0.000000 4 C 1.540000 2.148263 2.148263 0.000000 5 H 2.148263 2.469537 3.024609 1.070000 0.000000 6 H 2.148263 3.024609 2.468155 1.070000 1.747303 7 C 2.514809 2.732078 2.733877 1.540000 2.148263 8 C 3.776865 4.002217 4.003736 2.517311 2.822402 9 H 2.550493 2.511817 2.514738 2.232508 2.925925 10 H 4.642758 4.745664 4.747677 3.535505 3.861652 11 H 4.250941 4.599923 4.600719 2.776850 2.829571 12 C 1.540000 2.148263 2.148263 2.514809 2.732078 13 C 2.517311 2.822689 2.822161 3.776865 4.002419 14 H 2.232508 2.925677 2.926119 2.550493 2.511528 15 H 3.535505 3.861862 3.861467 4.642758 4.745835 16 H 2.776850 2.830115 2.829134 4.250941 4.600257 6 7 8 9 10 6 H 0.000000 7 C 2.148263 0.000000 8 C 2.822449 1.325916 0.000000 9 H 2.925870 1.098263 2.130353 0.000000 10 H 3.861677 2.130336 1.098267 2.513117 0.000000 11 H 2.829677 2.130353 1.098263 3.119474 1.848052 12 C 2.733877 3.875580 5.016749 4.075190 5.986728 13 C 4.003533 5.016749 6.231495 5.018034 7.146941 14 H 2.515027 4.075190 5.018032 4.539448 6.070973 15 H 4.747505 5.986729 7.146940 6.070974 8.107920 16 H 4.600384 5.250453 6.542567 5.016750 7.351836 11 12 13 14 15 11 H 0.000000 12 C 5.250452 0.000000 13 C 6.542566 1.325916 0.000000 14 H 5.016749 1.098263 2.130353 0.000000 15 H 7.351835 2.130336 1.098267 2.513117 0.000000 16 H 7.013643 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 0.619279 -0.457596 0.000885 2 1 0 0.606376 -1.075224 -0.872767 3 1 0 0.606375 -1.075227 0.874536 4 6 0 -0.619280 0.457594 0.000885 5 1 0 -0.605370 1.076586 -0.871786 6 1 0 -0.607384 1.073861 0.875513 7 6 0 -1.894980 -0.405066 -0.001930 8 6 0 -3.113525 0.117620 -0.002596 9 1 0 -1.713686 -1.488261 -0.003319 10 1 0 -4.023304 -0.497594 -0.004585 11 1 0 -3.294820 1.200815 -0.001211 12 6 0 1.894981 0.405066 0.000888 13 6 0 3.113526 -0.117619 0.001740 14 1 0 1.713687 1.488262 0.000149 15 1 0 4.023306 0.497597 0.001761 16 1 0 3.294819 -1.200815 0.002475 --------------------------------------------------------------------- Rotational constants (GHZ): 20.2982450 1.2858304 1.2273012 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.5921891020 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.679979503 A.U. after 11 cycles Convg = 0.4862D-08 -V/T = 2.0028 ********************************************************************** 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 -- -11.17864 -11.17860 -11.16567 -11.16549 -11.16421 Alpha occ. eigenvalues -- -11.16418 -1.09591 -1.04551 -0.97602 -0.85586 Alpha occ. eigenvalues -- -0.77052 -0.74247 -0.63598 -0.63553 -0.60836 Alpha occ. eigenvalues -- -0.60075 -0.55810 -0.52298 -0.48820 -0.48259 Alpha occ. eigenvalues -- -0.45437 -0.36137 -0.36017 Alpha virt. eigenvalues -- 0.16915 0.19642 0.27576 0.29459 0.30264 Alpha virt. eigenvalues -- 0.31118 0.31349 0.34165 0.35312 0.36079 Alpha virt. eigenvalues -- 0.39472 0.42144 0.46063 0.46815 0.51438 Alpha virt. eigenvalues -- 0.59012 0.59344 0.88411 0.89417 0.94030 Alpha virt. eigenvalues -- 0.95128 0.99253 1.01229 1.03065 1.05298 Alpha virt. eigenvalues -- 1.06732 1.09226 1.11379 1.11789 1.15246 Alpha virt. eigenvalues -- 1.19792 1.20607 1.29517 1.30619 1.31655 Alpha virt. eigenvalues -- 1.37817 1.37933 1.39922 1.41445 1.43243 Alpha virt. eigenvalues -- 1.43390 1.47756 1.58985 1.63387 1.63877 Alpha virt. eigenvalues -- 1.70845 1.73894 2.01944 2.06562 2.15889 Alpha virt. eigenvalues -- 2.64286 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.455224 0.386802 0.386784 0.245767 -0.044905 -0.044873 2 H 0.386802 0.490138 -0.023199 -0.044907 -0.001835 0.003158 3 H 0.386784 -0.023199 0.490095 -0.044870 0.003158 -0.001854 4 C 0.245767 -0.044907 -0.044870 5.455224 0.386810 0.386777 5 H -0.044905 -0.001835 0.003158 0.386810 0.490139 -0.023199 6 H -0.044873 0.003158 -0.001854 0.386777 -0.023199 0.490093 7 C -0.074649 -0.000692 -0.000675 0.270846 -0.044732 -0.044718 8 C 0.003117 0.000066 0.000064 -0.084683 -0.001336 -0.001333 9 H -0.003654 0.001331 0.001320 -0.041046 0.001863 0.001863 10 H -0.000065 -0.000001 0.000000 0.002440 -0.000026 -0.000026 11 H 0.000021 0.000002 0.000002 -0.001708 0.000738 0.000738 12 C 0.270846 -0.044731 -0.044718 -0.074649 -0.000694 -0.000674 13 C -0.084683 -0.001338 -0.001331 0.003117 0.000066 0.000064 14 H -0.041046 0.001863 0.001864 -0.003654 0.001333 0.001318 15 H 0.002440 -0.000026 -0.000026 -0.000065 0.000000 0.000000 16 H -0.001708 0.000737 0.000739 0.000021 0.000002 0.000002 7 8 9 10 11 12 1 C -0.074649 0.003117 -0.003654 -0.000065 0.000021 0.270846 2 H -0.000692 0.000066 0.001331 -0.000001 0.000002 -0.044731 3 H -0.000675 0.000064 0.001320 0.000000 0.000002 -0.044718 4 C 0.270846 -0.084683 -0.041046 0.002440 -0.001708 -0.074649 5 H -0.044732 -0.001336 0.001863 -0.000026 0.000738 -0.000694 6 H -0.044718 -0.001333 0.001863 -0.000026 0.000738 -0.000674 7 C 5.263099 0.548815 0.397617 -0.046889 -0.052976 0.004488 8 C 0.548815 5.198837 -0.035361 0.391149 0.398416 -0.000065 9 H 0.397617 -0.035361 0.455590 -0.001899 0.001883 0.000094 10 H -0.046889 0.391149 -0.001899 0.473425 -0.023256 0.000000 11 H -0.052976 0.398416 0.001883 -0.023256 0.474296 0.000001 12 C 0.004488 -0.000065 0.000094 0.000000 0.000001 5.263099 13 C -0.000065 0.000000 -0.000001 0.000000 0.000000 0.548815 14 H 0.000094 -0.000001 0.000003 0.000000 0.000000 0.397617 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.046889 16 H 0.000001 0.000000 0.000000 0.000000 0.000000 -0.052976 13 14 15 16 1 C -0.084683 -0.041046 0.002440 -0.001708 2 H -0.001338 0.001863 -0.000026 0.000737 3 H -0.001331 0.001864 -0.000026 0.000739 4 C 0.003117 -0.003654 -0.000065 0.000021 5 H 0.000066 0.001333 0.000000 0.000002 6 H 0.000064 0.001318 0.000000 0.000002 7 C -0.000065 0.000094 0.000000 0.000001 8 C 0.000000 -0.000001 0.000000 0.000000 9 H -0.000001 0.000003 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.548815 0.397617 -0.046889 -0.052976 13 C 5.198837 -0.035361 0.391149 0.398416 14 H -0.035361 0.455590 -0.001899 0.001883 15 H 0.391149 -0.001899 0.473425 -0.023256 16 H 0.398416 0.001883 -0.023256 0.474296 Mulliken atomic charges: 1 1 C -0.455419 2 H 0.232632 3 H 0.232648 4 C -0.455419 5 H 0.232617 6 H 0.232663 7 C -0.219564 8 C -0.417685 9 H 0.220397 10 H 0.205148 11 H 0.201843 12 C -0.219564 13 C -0.417685 14 H 0.220397 15 H 0.205148 16 H 0.201843 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.009862 4 C 0.009862 7 C 0.000833 8 C -0.010694 12 C 0.000833 13 C -0.010694 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 964.4657 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0005 Tot= 0.0005 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.8266 YY= -36.3500 ZZ= -42.4625 XY= -0.5084 XZ= 0.0030 YZ= 0.0022 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3864 YY= 2.8631 ZZ= -3.2495 XY= -0.5084 XZ= 0.0030 YZ= 0.0022 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0126 XYY= 0.0000 XXY= 0.0000 XXZ= -0.0109 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.0050 XYZ= -0.0185 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1094.7728 YYYY= -108.8710 ZZZZ= -56.3337 XXXY= 1.0393 XXXZ= -0.2470 YYYX= -2.0107 YYYZ= -0.0181 ZZZX= -0.4566 ZZZY= -0.0181 XXYY= -199.8315 XXZZ= -237.0174 YYZZ= -28.0401 XXYZ= 0.0197 YYXZ= -0.1162 ZZXY= -2.2984 N-N= 2.105921891020D+02 E-N=-9.591654102362D+02 KE= 2.310440165864D+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 0.010071638 0.030284275 0.000008464 2 1 0.000065587 -0.007306233 -0.007426839 3 1 0.000058034 -0.007321554 0.007413292 4 6 -0.010071608 -0.030284231 -0.000050793 5 1 -0.000059455 0.007318741 -0.007413026 6 1 -0.000064174 0.007309041 0.007427098 7 6 -0.003726818 0.006383611 0.000019822 8 6 -0.008730464 -0.005616231 -0.000019385 9 1 -0.009470532 0.014833790 0.000013017 10 1 0.015012185 0.008341367 0.000027665 11 1 0.006488537 -0.015369261 -0.000015036 12 6 0.003726795 -0.006383641 0.000017918 13 6 0.008730469 0.005616252 0.000000990 14 1 0.009470526 -0.014833802 0.000011155 15 1 -0.015012195 -0.008341390 -0.000004961 16 1 -0.006488526 0.015369266 -0.000009381 ------------------------------------------------------------------- Cartesian Forces: Max 0.030284275 RMS 0.009749102 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017022781 RMS 0.007104227 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 0.00237 0.01477 0.01477 Eigenvalues --- 0.03069 0.03069 0.03069 0.03069 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.33875 0.33875 0.33875 0.33875 0.33875 Eigenvalues --- 0.33875 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.60481 0.60481 RFO step: Lambda=-1.09075169D-02 EMin= 2.36824009D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03599900 RMS(Int)= 0.00055131 Iteration 2 RMS(Cart)= 0.00088723 RMS(Int)= 0.00010762 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00010762 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01028 0.00000 0.02683 0.02683 2.04884 R2 2.02201 0.01028 0.00000 0.02683 0.02683 2.04883 R3 2.91018 0.00487 0.00000 0.01646 0.01646 2.92664 R4 2.91018 -0.00478 0.00000 -0.01613 -0.01613 2.89404 R5 2.02201 0.01028 0.00000 0.02683 0.02683 2.04883 R6 2.02201 0.01028 0.00000 0.02683 0.02683 2.04884 R7 2.91018 -0.00478 0.00000 -0.01613 -0.01613 2.89404 R8 2.50562 -0.01640 0.00000 -0.02664 -0.02664 2.47897 R9 2.07542 -0.01649 0.00000 -0.04716 -0.04716 2.02826 R10 2.07542 -0.01702 0.00000 -0.04868 -0.04868 2.02674 R11 2.07542 -0.01639 0.00000 -0.04687 -0.04687 2.02855 R12 2.50562 -0.01640 0.00000 -0.02664 -0.02664 2.47897 R13 2.07542 -0.01649 0.00000 -0.04716 -0.04716 2.02826 R14 2.07542 -0.01702 0.00000 -0.04868 -0.04868 2.02674 R15 2.07542 -0.01639 0.00000 -0.04687 -0.04687 2.02855 A1 1.91063 0.00053 0.00000 -0.02211 -0.02240 1.88823 A2 1.91063 -0.00287 0.00000 -0.00927 -0.00953 1.90110 A3 1.91063 -0.00322 0.00000 -0.00861 -0.00884 1.90179 A4 1.91063 -0.00287 0.00000 -0.00929 -0.00955 1.90108 A5 1.91063 -0.00322 0.00000 -0.00866 -0.00889 1.90174 A6 1.91063 0.01166 0.00000 0.05794 0.05769 1.96833 A7 1.91063 -0.00287 0.00000 -0.00927 -0.00953 1.90110 A8 1.91063 -0.00287 0.00000 -0.00929 -0.00955 1.90108 A9 1.91063 0.01166 0.00000 0.05794 0.05769 1.96833 A10 1.91063 0.00053 0.00000 -0.02212 -0.02240 1.88823 A11 1.91063 -0.00322 0.00000 -0.00861 -0.00885 1.90178 A12 1.91063 -0.00322 0.00000 -0.00865 -0.00889 1.90175 A13 2.14180 0.00683 0.00000 0.02957 0.02957 2.17136 A14 1.99956 0.00297 0.00000 0.02256 0.02256 2.02212 A15 2.14183 -0.00980 0.00000 -0.05213 -0.05213 2.08970 A16 2.14180 -0.00099 0.00000 -0.00577 -0.00577 2.13603 A17 2.14183 -0.00275 0.00000 -0.01608 -0.01608 2.12576 A18 1.99956 0.00373 0.00000 0.02184 0.02184 2.02140 A19 2.14180 0.00683 0.00000 0.02957 0.02957 2.17136 A20 1.99956 0.00297 0.00000 0.02256 0.02256 2.02212 A21 2.14183 -0.00980 0.00000 -0.05213 -0.05213 2.08970 A22 2.14180 -0.00099 0.00000 -0.00577 -0.00577 2.13603 A23 2.14183 -0.00275 0.00000 -0.01608 -0.01608 2.12576 A24 1.99956 0.00373 0.00000 0.02184 0.02184 2.02140 D1 -1.04914 -0.00287 0.00000 -0.03790 -0.03786 -1.08700 D2 3.13966 0.00001 0.00000 0.00055 0.00055 3.14021 D3 1.04526 -0.00143 0.00000 -0.01864 -0.01862 1.02664 D4 3.13966 0.00001 0.00000 0.00055 0.00055 3.14021 D5 1.04526 0.00288 0.00000 0.03900 0.03897 1.08423 D6 -1.04913 0.00144 0.00000 0.01981 0.01979 -1.02934 D7 1.04526 -0.00143 0.00000 -0.01864 -0.01862 1.02664 D8 -1.04913 0.00144 0.00000 0.01981 0.01980 -1.02934 D9 3.13966 0.00001 0.00000 0.00062 0.00062 3.14028 D10 -1.04796 0.00165 0.00000 0.01876 0.01876 -1.02920 D11 2.09365 0.00165 0.00000 0.01869 0.01869 2.11234 D12 1.04643 -0.00165 0.00000 -0.01890 -0.01889 1.02754 D13 -2.09514 -0.00165 0.00000 -0.01896 -0.01896 -2.11410 D14 3.14083 0.00000 0.00000 -0.00009 -0.00009 3.14073 D15 -0.00074 0.00000 0.00000 -0.00016 -0.00016 -0.00090 D16 -3.14152 0.00000 0.00000 0.00003 0.00003 -3.14149 D17 0.00009 0.00000 0.00000 0.00000 -0.00001 0.00009 D18 -1.04713 0.00165 0.00000 0.01889 0.01889 -1.02824 D19 2.09449 0.00165 0.00000 0.01885 0.01885 2.11333 D20 1.04727 -0.00165 0.00000 -0.01877 -0.01876 1.02850 D21 -2.09430 -0.00165 0.00000 -0.01880 -0.01880 -2.11311 D22 -3.14157 0.00000 0.00000 -0.00006 -0.00006 3.14155 D23 0.00003 0.00000 0.00000 -0.00005 -0.00005 -0.00002 D24 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 D25 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D26 -3.14157 0.00000 0.00000 -0.00010 -0.00010 3.14152 D27 0.00003 0.00000 0.00000 -0.00009 -0.00009 -0.00006 D28 0.00000 0.00000 0.00000 -0.00003 -0.00003 -0.00003 D29 -3.14159 0.00000 0.00000 -0.00002 -0.00002 3.14158 Item Value Threshold Converged? Maximum Force 0.017023 0.000450 NO RMS Force 0.007104 0.000300 NO Maximum Displacement 0.156086 0.001800 NO RMS Displacement 0.035458 0.001200 NO Predicted change in Energy=-5.695669D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.658309 -0.407743 0.151088 2 1 0 0.678441 -1.043051 -0.727243 3 1 0 0.678144 -1.043483 1.029109 4 6 0 -0.658309 0.407744 0.151079 5 1 0 -0.677523 1.044524 -0.726203 6 1 0 -0.679062 1.042010 1.030146 7 6 0 -1.905873 -0.480489 0.148746 8 6 0 -3.137476 -0.028807 0.148193 9 1 0 -1.727042 -1.538793 0.147505 10 1 0 -3.988642 -0.681324 0.146505 11 1 0 -3.354367 1.022514 0.149390 12 6 0 1.905874 0.480491 0.151561 13 6 0 3.137477 0.028810 0.152586 14 1 0 1.727044 1.538796 0.150954 15 1 0 3.988644 0.681327 0.152821 16 1 0 3.354367 -1.022512 0.153230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084198 0.000000 3 H 1.084195 1.756351 0.000000 4 C 1.548710 2.159434 2.159422 0.000000 5 H 2.159437 2.489299 3.046100 1.084197 0.000000 6 H 2.159419 3.046098 2.488231 1.084197 1.756351 7 C 2.565215 2.786128 2.787318 1.531463 2.144771 8 C 3.814654 4.044292 4.045310 2.517310 2.822760 9 H 2.639922 2.607162 2.609114 2.220633 2.922051 10 H 4.655000 4.761926 4.763301 3.503884 3.834537 11 H 4.259954 4.615039 4.615560 2.765262 2.816494 12 C 1.531463 2.144777 2.144740 2.565215 2.786134 13 C 2.517310 2.823091 2.822485 3.814654 4.044524 14 H 2.220633 2.921769 2.922244 2.639922 2.606848 15 H 3.503884 3.834766 3.834352 4.655000 4.762112 16 H 2.765262 2.817132 2.815985 4.259954 4.615428 6 7 8 9 10 6 H 0.000000 7 C 2.144745 0.000000 8 C 2.822816 1.311817 0.000000 9 H 2.921962 1.073308 2.066248 0.000000 10 H 3.834582 2.092431 1.072504 2.418695 0.000000 11 H 2.816623 2.087380 1.073461 3.034548 1.818069 12 C 2.787312 3.931018 5.069001 4.156393 6.007924 13 C 4.045078 5.069001 6.275219 5.110866 7.161417 14 H 2.609430 4.156393 5.110865 4.626260 6.131722 15 H 4.763116 6.007924 7.161417 6.131723 8.092832 16 H 4.615169 5.288093 6.567457 5.107572 7.350934 11 12 13 14 15 11 H 0.000000 12 C 5.288093 0.000000 13 C 6.567457 1.311817 0.000000 14 H 5.107571 1.073308 2.066248 0.000000 15 H 7.350933 2.092431 1.072504 2.418695 0.000000 16 H 7.013505 2.087380 1.073461 3.034548 1.818069 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 -0.638606 0.437959 0.000312 2 1 0 -0.628522 1.073966 -0.877686 3 1 0 -0.629419 1.073483 0.878665 4 6 0 0.638606 -0.437959 0.000736 5 1 0 0.628750 -1.074493 -0.876880 6 1 0 0.629191 -1.072954 0.879471 7 6 0 1.926183 0.391212 -0.000282 8 6 0 3.135415 -0.117337 -0.000261 9 1 0 1.796833 1.456696 -0.001066 10 1 0 4.016046 0.494833 -0.001026 11 1 0 3.303109 -1.177619 0.000509 12 6 0 -1.926182 -0.391211 -0.000529 13 6 0 -3.135415 0.117337 -0.000079 14 1 0 -1.796832 -1.456696 -0.001594 15 1 0 -4.016046 -0.494834 -0.000767 16 1 0 -3.303109 1.177618 0.000992 --------------------------------------------------------------------- Rotational constants (GHZ): 21.1232728 1.2619052 1.2084733 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.5904270131 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.685072577 A.U. after 12 cycles Convg = 0.4145D-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 0.001769276 0.004742346 0.000008192 2 1 -0.000352470 -0.001565565 0.000104241 3 1 -0.000359439 -0.001580140 -0.000116140 4 6 -0.001769272 -0.004742346 -0.000002641 5 1 0.000351749 0.001567481 0.000108647 6 1 0.000360170 0.001578236 -0.000111705 7 6 0.010026165 0.001360547 0.000012862 8 6 -0.004392227 0.002495387 -0.000001915 9 1 0.000103578 -0.002369700 -0.000002739 10 1 0.000310153 -0.001319217 -0.000000409 11 1 -0.000260910 0.001558429 0.000001764 12 6 -0.010026176 -0.001360563 -0.000002872 13 6 0.004392223 -0.002495384 0.000005862 14 1 -0.000103576 0.002369703 -0.000004058 15 1 -0.000310152 0.001319216 -0.000000723 16 1 0.000260908 -0.001558430 0.000001634 ------------------------------------------------------------------- Cartesian Forces: Max 0.010026176 RMS 0.002651252 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005714787 RMS 0.001693484 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= -5.09D-03 DEPred=-5.70D-03 R= 8.94D-01 SS= 1.41D+00 RLast= 2.10D-01 DXNew= 5.0454D-01 6.2940D-01 Trust test= 8.94D-01 RLast= 2.10D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.01418 0.01418 Eigenvalues --- 0.03069 0.03069 0.03069 0.03069 0.03968 Eigenvalues --- 0.03968 0.05277 0.05323 0.09203 0.09214 Eigenvalues --- 0.12764 0.12764 0.15475 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16157 0.21856 0.22000 Eigenvalues --- 0.22007 0.23375 0.27093 0.28519 0.28683 Eigenvalues --- 0.33760 0.33875 0.33875 0.33875 0.33875 Eigenvalues --- 0.36653 0.37230 0.37230 0.37230 0.37488 Eigenvalues --- 0.60481 0.64078 RFO step: Lambda=-5.25663366D-04 EMin= 2.36823984D-03 Quartic linear search produced a step of -0.06760. Iteration 1 RMS(Cart)= 0.01292795 RMS(Int)= 0.00003822 Iteration 2 RMS(Cart)= 0.00003916 RMS(Int)= 0.00001227 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001227 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04884 0.00083 -0.00181 0.00517 0.00335 2.05219 R2 2.04883 0.00083 -0.00181 0.00517 0.00335 2.05218 R3 2.92664 -0.00395 -0.00111 -0.01098 -0.01209 2.91455 R4 2.89404 -0.00571 0.00109 -0.02052 -0.01943 2.87461 R5 2.04883 0.00083 -0.00181 0.00517 0.00335 2.05219 R6 2.04884 0.00083 -0.00181 0.00517 0.00335 2.05219 R7 2.89404 -0.00571 0.00109 -0.02052 -0.01943 2.87461 R8 2.47897 0.00502 0.00180 0.00468 0.00648 2.48545 R9 2.02826 0.00235 0.00319 0.00100 0.00419 2.03245 R10 2.02674 0.00056 0.00329 -0.00411 -0.00082 2.02592 R11 2.02855 0.00158 0.00317 -0.00109 0.00208 2.03062 R12 2.47897 0.00502 0.00180 0.00468 0.00648 2.48545 R13 2.02826 0.00235 0.00319 0.00100 0.00419 2.03245 R14 2.02674 0.00056 0.00329 -0.00411 -0.00082 2.02592 R15 2.02855 0.00158 0.00317 -0.00109 0.00208 2.03062 A1 1.88823 -0.00119 0.00151 -0.01344 -0.01192 1.87631 A2 1.90110 0.00088 0.00064 0.00182 0.00250 1.90360 A3 1.90179 0.00137 0.00060 0.00731 0.00792 1.90971 A4 1.90108 0.00088 0.00065 0.00183 0.00251 1.90360 A5 1.90174 0.00138 0.00060 0.00736 0.00798 1.90972 A6 1.96833 -0.00327 -0.00390 -0.00541 -0.00927 1.95906 A7 1.90110 0.00088 0.00064 0.00183 0.00251 1.90361 A8 1.90108 0.00088 0.00065 0.00183 0.00251 1.90359 A9 1.96833 -0.00327 -0.00390 -0.00541 -0.00927 1.95906 A10 1.88823 -0.00119 0.00151 -0.01344 -0.01192 1.87631 A11 1.90178 0.00137 0.00060 0.00732 0.00793 1.90972 A12 1.90175 0.00138 0.00060 0.00735 0.00797 1.90971 A13 2.17136 -0.00038 -0.00200 0.00187 -0.00013 2.17123 A14 2.02212 0.00049 -0.00153 0.00525 0.00372 2.02584 A15 2.08970 -0.00011 0.00352 -0.00712 -0.00359 2.08611 A16 2.13603 -0.00163 0.00039 -0.01015 -0.00976 2.12627 A17 2.12576 0.00075 0.00109 0.00246 0.00355 2.12931 A18 2.02140 0.00087 -0.00148 0.00769 0.00621 2.02761 A19 2.17136 -0.00038 -0.00200 0.00187 -0.00013 2.17123 A20 2.02212 0.00049 -0.00153 0.00525 0.00372 2.02584 A21 2.08970 -0.00011 0.00352 -0.00712 -0.00359 2.08611 A22 2.13603 -0.00163 0.00039 -0.01015 -0.00976 2.12627 A23 2.12576 0.00075 0.00109 0.00246 0.00355 2.12931 A24 2.02140 0.00087 -0.00148 0.00769 0.00621 2.02761 D1 -1.08700 -0.00042 0.00256 -0.01239 -0.00984 -1.09683 D2 3.14021 0.00001 -0.00004 0.00166 0.00162 -3.14135 D3 1.02664 -0.00021 0.00126 -0.00539 -0.00413 1.02251 D4 3.14021 0.00001 -0.00004 0.00166 0.00162 -3.14135 D5 1.08423 0.00043 -0.00263 0.01571 0.01308 1.09731 D6 -1.02934 0.00022 -0.00134 0.00867 0.00733 -1.02201 D7 1.02664 -0.00021 0.00126 -0.00540 -0.00414 1.02250 D8 -1.02934 0.00022 -0.00134 0.00865 0.00732 -1.02202 D9 3.14028 0.00000 -0.00004 0.00161 0.00156 -3.14135 D10 -1.02920 -0.00007 -0.00127 0.00319 0.00191 -1.02729 D11 2.11234 -0.00007 -0.00126 0.00318 0.00191 2.11425 D12 1.02754 0.00007 0.00128 -0.00459 -0.00330 1.02424 D13 -2.11410 0.00007 0.00128 -0.00460 -0.00331 -2.11740 D14 3.14073 0.00000 0.00001 -0.00068 -0.00067 3.14007 D15 -0.00090 0.00000 0.00001 -0.00068 -0.00067 -0.00158 D16 -3.14149 0.00000 0.00000 0.00007 0.00007 -3.14142 D17 0.00009 0.00000 0.00000 0.00009 0.00009 0.00018 D18 -1.02824 -0.00007 -0.00128 0.00395 0.00266 -1.02558 D19 2.11333 -0.00007 -0.00127 0.00397 0.00268 2.11602 D20 1.02850 0.00007 0.00127 -0.00383 -0.00255 1.02595 D21 -2.11311 0.00007 0.00127 -0.00381 -0.00253 -2.11564 D22 3.14155 0.00000 0.00000 0.00003 0.00004 3.14159 D23 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D24 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D25 3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14158 D26 3.14152 0.00000 0.00001 -0.00001 0.00000 3.14151 D27 -0.00006 0.00000 0.00001 -0.00003 -0.00002 -0.00009 D28 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D29 3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14156 Item Value Threshold Converged? Maximum Force 0.005715 0.000450 NO RMS Force 0.001693 0.000300 NO Maximum Displacement 0.038341 0.001800 NO RMS Displacement 0.012918 0.001200 NO Predicted change in Energy=-2.898346D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.652937 -0.410311 0.150066 2 1 0 0.668993 -1.051270 -0.726434 3 1 0 0.668136 -1.053191 1.025168 4 6 0 -0.652935 0.410313 0.150331 5 1 0 -0.668257 1.053022 -0.724898 6 1 0 -0.668868 1.051445 1.026704 7 6 0 -1.889673 -0.475385 0.149105 8 6 0 -3.125687 -0.025784 0.148879 9 1 0 -1.711483 -1.536046 0.148399 10 1 0 -3.968355 -0.688537 0.147996 11 1 0 -3.349308 1.025249 0.149569 12 6 0 1.889675 0.475387 0.151640 13 6 0 3.125687 0.025785 0.153406 14 1 0 1.711486 1.536048 0.151195 15 1 0 3.968355 0.688538 0.154397 16 1 0 3.349307 -1.025248 0.153944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085973 0.000000 3 H 1.085969 1.751603 0.000000 4 C 1.542312 2.156951 2.156946 0.000000 5 H 2.156956 2.493248 3.047099 1.085972 0.000000 6 H 2.156941 3.047093 2.493407 1.085971 1.751603 7 C 2.543443 2.764957 2.764731 1.521179 2.142841 8 C 3.798139 4.027082 4.026977 2.510913 2.822458 9 H 2.618733 2.582055 2.581562 2.215591 2.924763 10 H 4.629659 4.732990 4.732806 3.492776 3.832181 11 H 4.251917 4.607175 4.607217 2.765606 2.820195 12 C 1.521179 2.142840 2.142839 2.543443 2.764959 13 C 2.510913 2.823032 2.822006 3.798138 4.027486 14 H 2.215591 2.924251 2.925162 2.618734 2.581479 15 H 3.492776 3.832569 3.831880 4.629659 4.733305 16 H 2.765606 2.821316 2.819307 4.251916 4.607862 6 7 8 9 10 6 H 0.000000 7 C 2.142838 0.000000 8 C 2.822580 1.315245 0.000000 9 H 2.924650 1.075525 2.069025 0.000000 10 H 3.832268 2.089581 1.072069 2.410755 0.000000 11 H 2.820428 2.093427 1.074559 3.040182 1.822164 12 C 2.764728 3.897108 5.040341 4.124829 5.972541 13 C 4.026571 5.040340 6.251588 5.083066 7.129916 14 H 2.582139 4.124830 5.083067 4.599401 6.099949 15 H 4.732490 5.972540 7.129917 6.099948 8.055292 16 H 4.606528 5.267759 6.551679 5.086506 7.325406 11 12 13 14 15 11 H 0.000000 12 C 5.267760 0.000000 13 C 6.551680 1.315245 0.000000 14 H 5.086508 1.075525 2.069025 0.000000 15 H 7.325407 2.089581 1.072069 2.410755 0.000000 16 H 7.005427 2.093427 1.074559 3.040182 1.822164 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 0.633600 0.439582 0.000754 2 1 0 0.619886 1.080996 0.876961 3 1 0 0.620150 1.082101 -0.874642 4 6 0 -0.633600 -0.439582 0.000005 5 1 0 -0.620281 -1.081935 0.875528 6 1 0 -0.619755 -1.081163 -0.876075 7 6 0 -1.909339 0.388956 -0.000015 8 6 0 -3.123626 -0.116392 -0.000402 9 1 0 -1.779570 1.456623 0.000308 10 1 0 -3.995563 0.507353 -0.000397 11 1 0 -3.299217 -1.176507 -0.000744 12 6 0 1.909339 -0.388956 0.000427 13 6 0 3.123626 0.116392 -0.000725 14 1 0 1.779571 -1.456623 0.001255 15 1 0 3.995563 -0.507352 -0.000839 16 1 0 3.299216 1.176507 -0.001612 --------------------------------------------------------------------- Rotational constants (GHZ): 21.0723515 1.2747755 1.2200025 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.1495680546 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.685379495 A.U. after 12 cycles Convg = 0.3494D-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 0.000877198 0.001376697 0.000006607 2 1 -0.000203418 -0.000087276 0.000263460 3 1 -0.000197605 -0.000090605 -0.000269428 4 6 -0.000877185 -0.001376693 0.000002466 5 1 0.000200724 0.000089023 0.000267139 6 1 0.000200308 0.000088860 -0.000265749 7 6 0.001090356 0.001360551 -0.000000826 8 6 -0.000464647 0.000081883 -0.000000324 9 1 -0.000074440 -0.000631423 -0.000000631 10 1 -0.000640957 -0.000702100 -0.000000019 11 1 0.000009938 0.000507071 -0.000000492 12 6 -0.001090373 -0.001360562 -0.000002486 13 6 0.000464641 -0.000081883 0.000005124 14 1 0.000074441 0.000631425 -0.000005997 15 1 0.000640958 0.000702099 0.000000388 16 1 -0.000009940 -0.000507068 0.000000768 ------------------------------------------------------------------- Cartesian Forces: Max 0.001376697 RMS 0.000567556 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000990984 RMS 0.000351662 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= -3.07D-04 DEPred=-2.90D-04 R= 1.06D+00 SS= 1.41D+00 RLast= 5.13D-02 DXNew= 8.4853D-01 1.5386D-01 Trust test= 1.06D+00 RLast= 5.13D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. DSYEVD returned Info= 85 IAlg= 4 N= 42 NDim= 42 NE2= 795425 trying DSYEV. Eigenvalues --- 0.00237 0.00237 0.00237 0.01413 0.01413 Eigenvalues --- 0.03069 0.03069 0.03069 0.03069 0.03991 Eigenvalues --- 0.03991 0.04868 0.05323 0.09078 0.09134 Eigenvalues --- 0.12725 0.12725 0.14829 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16171 0.21197 0.21967 Eigenvalues --- 0.22000 0.23602 0.28182 0.28519 0.31577 Eigenvalues --- 0.33857 0.33875 0.33875 0.33875 0.34559 Eigenvalues --- 0.36123 0.37066 0.37230 0.37230 0.37230 Eigenvalues --- 0.60481 0.61422 RFO step: Lambda=-3.55117405D-05 EMin= 2.36804802D-03 Quartic linear search produced a step of 0.05746. Iteration 1 RMS(Cart)= 0.00287817 RMS(Int)= 0.00000455 Iteration 2 RMS(Cart)= 0.00000690 RMS(Int)= 0.00000221 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000221 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05219 -0.00016 0.00019 -0.00032 -0.00012 2.05207 R2 2.05218 -0.00017 0.00019 -0.00032 -0.00013 2.05205 R3 2.91455 0.00016 -0.00069 0.00061 -0.00009 2.91446 R4 2.87461 -0.00029 -0.00112 -0.00128 -0.00240 2.87221 R5 2.05219 -0.00017 0.00019 -0.00032 -0.00013 2.05206 R6 2.05219 -0.00016 0.00019 -0.00032 -0.00013 2.05206 R7 2.87461 -0.00029 -0.00112 -0.00128 -0.00240 2.87221 R8 2.48545 0.00099 0.00037 0.00165 0.00202 2.48747 R9 2.03245 0.00061 0.00024 0.00170 0.00195 2.03439 R10 2.02592 0.00094 -0.00005 0.00269 0.00264 2.02856 R11 2.03062 0.00049 0.00012 0.00133 0.00145 2.03207 R12 2.48545 0.00099 0.00037 0.00165 0.00202 2.48747 R13 2.03245 0.00061 0.00024 0.00170 0.00195 2.03439 R14 2.02592 0.00094 -0.00005 0.00269 0.00264 2.02856 R15 2.03062 0.00049 0.00012 0.00133 0.00145 2.03207 A1 1.87631 -0.00004 -0.00068 -0.00327 -0.00396 1.87235 A2 1.90360 -0.00026 0.00014 -0.00180 -0.00166 1.90194 A3 1.90971 -0.00003 0.00046 0.00130 0.00176 1.91147 A4 1.90360 -0.00026 0.00014 -0.00177 -0.00163 1.90197 A5 1.90972 -0.00003 0.00046 0.00133 0.00178 1.91150 A6 1.95906 0.00058 -0.00053 0.00388 0.00335 1.96241 A7 1.90361 -0.00026 0.00014 -0.00179 -0.00166 1.90195 A8 1.90359 -0.00026 0.00014 -0.00177 -0.00164 1.90196 A9 1.95906 0.00058 -0.00053 0.00388 0.00335 1.96241 A10 1.87631 -0.00004 -0.00068 -0.00327 -0.00396 1.87235 A11 1.90972 -0.00003 0.00046 0.00130 0.00176 1.91147 A12 1.90971 -0.00003 0.00046 0.00133 0.00178 1.91150 A13 2.17123 0.00073 -0.00001 0.00366 0.00365 2.17489 A14 2.02584 -0.00018 0.00021 -0.00043 -0.00021 2.02563 A15 2.08611 -0.00055 -0.00021 -0.00323 -0.00344 2.08267 A16 2.12627 -0.00013 -0.00056 -0.00095 -0.00151 2.12476 A17 2.12931 -0.00005 0.00020 -0.00040 -0.00020 2.12911 A18 2.02761 0.00018 0.00036 0.00135 0.00171 2.02932 A19 2.17123 0.00073 -0.00001 0.00366 0.00365 2.17489 A20 2.02584 -0.00018 0.00021 -0.00043 -0.00021 2.02563 A21 2.08611 -0.00055 -0.00021 -0.00323 -0.00344 2.08267 A22 2.12627 -0.00013 -0.00056 -0.00095 -0.00151 2.12476 A23 2.12931 -0.00005 0.00020 -0.00040 -0.00020 2.12911 A24 2.02761 0.00018 0.00036 0.00135 0.00171 2.02932 D1 -1.09683 -0.00034 -0.00057 -0.00643 -0.00699 -1.10382 D2 -3.14135 0.00000 0.00009 -0.00048 -0.00039 3.14144 D3 1.02251 -0.00017 -0.00024 -0.00348 -0.00371 1.01880 D4 -3.14135 0.00000 0.00009 -0.00048 -0.00039 3.14144 D5 1.09731 0.00034 0.00075 0.00546 0.00621 1.10352 D6 -1.02201 0.00017 0.00042 0.00247 0.00288 -1.01913 D7 1.02250 -0.00017 -0.00024 -0.00348 -0.00372 1.01878 D8 -1.02202 0.00017 0.00042 0.00246 0.00288 -1.01914 D9 -3.14135 0.00000 0.00009 -0.00053 -0.00044 3.14140 D10 -1.02729 0.00004 0.00011 -0.00034 -0.00023 -1.02752 D11 2.11425 0.00004 0.00011 -0.00036 -0.00025 2.11400 D12 1.02424 -0.00005 -0.00019 -0.00277 -0.00296 1.02128 D13 -2.11740 -0.00005 -0.00019 -0.00279 -0.00298 -2.12038 D14 3.14007 0.00000 -0.00004 -0.00152 -0.00156 3.13850 D15 -0.00158 0.00000 -0.00004 -0.00155 -0.00158 -0.00316 D16 -3.14142 0.00000 0.00000 0.00015 0.00016 -3.14127 D17 0.00018 0.00000 0.00001 0.00016 0.00016 0.00034 D18 -1.02558 0.00004 0.00015 0.00134 0.00150 -1.02408 D19 2.11602 0.00004 0.00015 0.00135 0.00151 2.11753 D20 1.02595 -0.00004 -0.00015 -0.00108 -0.00123 1.02472 D21 -2.11564 -0.00004 -0.00015 -0.00108 -0.00122 -2.11686 D22 3.14159 0.00000 0.00000 0.00003 0.00003 -3.14157 D23 -0.00001 0.00000 0.00000 0.00003 0.00003 0.00002 D24 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 D25 3.14158 0.00000 0.00000 0.00002 0.00002 -3.14158 D26 3.14151 0.00000 0.00000 -0.00002 -0.00002 3.14149 D27 -0.00009 0.00000 0.00000 -0.00003 -0.00003 -0.00012 D28 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D29 3.14156 0.00000 0.00000 -0.00001 -0.00001 3.14155 Item Value Threshold Converged? Maximum Force 0.000991 0.000450 NO RMS Force 0.000352 0.000300 NO Maximum Displacement 0.009122 0.001800 NO RMS Displacement 0.002876 0.001200 NO Predicted change in Energy=-1.876781D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.653518 -0.409342 0.149703 2 1 0 0.667067 -1.051874 -0.725605 3 1 0 0.666853 -1.054136 1.023340 4 6 0 -0.653516 0.409343 0.150574 5 1 0 -0.666765 1.054244 -0.722990 6 1 0 -0.667150 1.051768 1.025955 7 6 0 -1.890888 -0.473287 0.149032 8 6 0 -3.128700 -0.025509 0.149035 9 1 0 -1.714300 -1.535259 0.147886 10 1 0 -3.970285 -0.691893 0.147932 11 1 0 -3.354136 1.025920 0.150141 12 6 0 1.890890 0.473288 0.150971 13 6 0 3.128699 0.025511 0.153904 14 1 0 1.714306 1.535260 0.149234 15 1 0 3.970284 0.691895 0.154591 16 1 0 3.354131 -1.025918 0.155762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085907 0.000000 3 H 1.085900 1.748947 0.000000 4 C 1.542265 2.155640 2.155658 0.000000 5 H 2.155649 2.492959 3.045237 1.085903 0.000000 6 H 2.155649 3.045227 2.492870 1.085904 1.748947 7 C 2.545209 2.764577 2.764749 1.519911 2.142953 8 C 3.801644 4.028184 4.028486 2.513093 2.826202 9 H 2.621880 2.582162 2.582206 2.215118 2.925966 10 H 4.632428 4.732620 4.732927 3.494808 3.836762 11 H 4.256908 4.610231 4.610581 2.770111 2.825795 12 C 1.519910 2.142953 2.142970 2.545209 2.764582 13 C 2.513093 2.827353 2.825286 3.801642 4.028992 14 H 2.215118 2.924947 2.926806 2.621883 2.581017 15 H 3.494808 3.837540 3.836145 4.632427 4.733251 16 H 2.770111 2.828037 2.823997 4.256904 4.611603 6 7 8 9 10 6 H 0.000000 7 C 2.142970 0.000000 8 C 2.826436 1.316314 0.000000 9 H 2.925788 1.076554 2.068785 0.000000 10 H 3.836923 2.090857 1.073468 2.408471 0.000000 11 H 2.826236 2.094927 1.075326 3.041168 1.824973 12 C 2.764743 3.898442 5.044312 4.126944 5.975870 13 C 4.027673 5.044311 6.257609 5.088289 7.135144 14 H 2.583358 4.126946 5.088291 4.602546 6.105308 15 H 4.732291 5.975869 7.135144 6.105306 8.060245 16 H 4.609200 5.274057 6.559570 5.093966 7.332033 11 12 13 14 15 11 H 0.000000 12 C 5.274059 0.000000 13 C 6.559571 1.316314 0.000000 14 H 5.093969 1.076554 2.068785 0.000000 15 H 7.332034 2.090857 1.073468 2.408471 0.000000 16 H 7.015049 2.094927 1.075326 3.041168 1.824973 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 0.634304 0.438524 0.001167 2 1 0 0.618136 1.081251 0.876287 3 1 0 0.619018 1.083020 -0.872659 4 6 0 -0.634304 -0.438523 -0.000333 5 1 0 -0.618928 -1.083122 0.873420 6 1 0 -0.618226 -1.081148 -0.875526 7 6 0 -1.910386 0.387153 0.000108 8 6 0 -3.126645 -0.116232 -0.000590 9 1 0 -1.782083 1.456034 0.001048 10 1 0 -3.997551 0.511348 -0.000257 11 1 0 -3.304224 -1.176794 -0.001525 12 6 0 1.910386 -0.387153 0.001001 13 6 0 3.126644 0.116231 -0.001238 14 1 0 1.782084 -1.456033 0.002944 15 1 0 3.997550 -0.511349 -0.001154 16 1 0 3.304222 1.176791 -0.003265 --------------------------------------------------------------------- Rotational constants (GHZ): 21.1205001 1.2726242 1.2181377 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.0611913105 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.685395457 A.U. after 9 cycles Convg = 0.4815D-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 0.000097859 -0.000298095 0.000006415 2 1 0.000043411 0.000038128 -0.000037891 3 1 0.000051418 0.000029145 0.000023550 4 6 -0.000097807 0.000298143 0.000004401 5 1 -0.000048321 -0.000033090 -0.000031300 6 1 -0.000046488 -0.000034160 0.000030123 7 6 -0.000250202 0.000136903 0.000001221 8 6 0.000293277 -0.000137938 -0.000000749 9 1 -0.000019614 0.000052308 0.000001194 10 1 0.000147322 0.000098589 -0.000000260 11 1 0.000006633 -0.000108655 0.000000073 12 6 0.000250139 -0.000136969 0.000006546 13 6 -0.000293284 0.000137941 0.000007973 14 1 0.000019613 -0.000052325 -0.000010875 15 1 -0.000147314 -0.000098593 -0.000003617 16 1 -0.000006643 0.000108667 0.000003196 ------------------------------------------------------------------- Cartesian Forces: Max 0.000298143 RMS 0.000119043 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000470908 RMS 0.000103421 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= -1.60D-05 DEPred=-1.88D-05 R= 8.50D-01 SS= 1.41D+00 RLast= 1.86D-02 DXNew= 8.4853D-01 5.5796D-02 Trust test= 8.50D-01 RLast= 1.86D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 DSYEVD returned Info= 85 IAlg= 4 N= 42 NDim= 42 NE2= 795423 trying DSYEV. Eigenvalues --- 0.00236 0.00237 0.00237 0.01411 0.01411 Eigenvalues --- 0.03069 0.03069 0.03069 0.03069 0.03963 Eigenvalues --- 0.03963 0.05140 0.05320 0.09164 0.09173 Eigenvalues --- 0.12750 0.12750 0.14239 0.16000 0.16000 Eigenvalues --- 0.16000 0.16007 0.16168 0.20300 0.21962 Eigenvalues --- 0.22000 0.23948 0.28149 0.28519 0.31783 Eigenvalues --- 0.33836 0.33875 0.33875 0.33875 0.35570 Eigenvalues --- 0.36199 0.37227 0.37230 0.37230 0.37249 Eigenvalues --- 0.60481 0.66813 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.05878458D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.87221 0.12779 Iteration 1 RMS(Cart)= 0.00144357 RMS(Int)= 0.00000093 Iteration 2 RMS(Cart)= 0.00000134 RMS(Int)= 0.00000024 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05207 0.00001 0.00002 -0.00002 0.00000 2.05207 R2 2.05205 0.00000 0.00002 -0.00003 -0.00002 2.05204 R3 2.91446 0.00016 0.00001 0.00053 0.00054 2.91500 R4 2.87221 -0.00017 0.00031 -0.00081 -0.00051 2.87171 R5 2.05206 0.00001 0.00002 -0.00002 -0.00001 2.05205 R6 2.05206 0.00000 0.00002 -0.00003 -0.00001 2.05205 R7 2.87221 -0.00017 0.00031 -0.00081 -0.00051 2.87171 R8 2.48747 -0.00047 -0.00026 -0.00039 -0.00065 2.48682 R9 2.03439 -0.00005 -0.00025 0.00015 -0.00010 2.03430 R10 2.02856 -0.00018 -0.00034 -0.00003 -0.00037 2.02819 R11 2.03207 -0.00011 -0.00019 -0.00005 -0.00024 2.03183 R12 2.48747 -0.00047 -0.00026 -0.00039 -0.00065 2.48682 R13 2.03439 -0.00005 -0.00025 0.00015 -0.00010 2.03430 R14 2.02856 -0.00018 -0.00034 -0.00003 -0.00037 2.02819 R15 2.03207 -0.00011 -0.00019 -0.00005 -0.00024 2.03183 A1 1.87235 0.00000 0.00051 -0.00001 0.00050 1.87285 A2 1.90194 0.00007 0.00021 0.00011 0.00032 1.90226 A3 1.91147 0.00002 -0.00022 0.00003 -0.00019 1.91128 A4 1.90197 0.00007 0.00021 0.00013 0.00034 1.90231 A5 1.91150 0.00002 -0.00023 0.00004 -0.00019 1.91131 A6 1.96241 -0.00018 -0.00043 -0.00030 -0.00072 1.96168 A7 1.90195 0.00007 0.00021 0.00013 0.00034 1.90229 A8 1.90196 0.00007 0.00021 0.00012 0.00033 1.90228 A9 1.96241 -0.00018 -0.00043 -0.00030 -0.00072 1.96168 A10 1.87235 0.00000 0.00051 -0.00001 0.00050 1.87285 A11 1.91147 0.00002 -0.00022 0.00004 -0.00019 1.91129 A12 1.91150 0.00002 -0.00023 0.00004 -0.00019 1.91130 A13 2.17489 0.00001 -0.00047 0.00063 0.00017 2.17505 A14 2.02563 0.00000 0.00003 -0.00002 0.00001 2.02563 A15 2.08267 -0.00002 0.00044 -0.00061 -0.00017 2.08250 A16 2.12476 -0.00003 0.00019 -0.00036 -0.00017 2.12459 A17 2.12911 0.00003 0.00002 0.00013 0.00015 2.12926 A18 2.02932 0.00000 -0.00022 0.00023 0.00002 2.02933 A19 2.17489 0.00001 -0.00047 0.00063 0.00017 2.17505 A20 2.02563 0.00000 0.00003 -0.00002 0.00001 2.02563 A21 2.08267 -0.00002 0.00044 -0.00061 -0.00017 2.08250 A22 2.12476 -0.00003 0.00019 -0.00036 -0.00017 2.12459 A23 2.12911 0.00003 0.00002 0.00013 0.00015 2.12926 A24 2.02932 0.00000 -0.00022 0.00023 0.00002 2.02933 D1 -1.10382 0.00008 0.00089 0.00028 0.00117 -1.10265 D2 3.14144 0.00000 0.00005 0.00015 0.00020 -3.14154 D3 1.01880 0.00004 0.00047 0.00022 0.00069 1.01949 D4 3.14144 0.00000 0.00005 0.00015 0.00020 -3.14154 D5 1.10352 -0.00008 -0.00079 0.00002 -0.00077 1.10275 D6 -1.01913 -0.00004 -0.00037 0.00009 -0.00028 -1.01941 D7 1.01878 0.00004 0.00047 0.00020 0.00068 1.01946 D8 -1.01914 -0.00004 -0.00037 0.00007 -0.00029 -1.01944 D9 3.14140 0.00000 0.00006 0.00014 0.00020 -3.14159 D10 -1.02752 -0.00002 0.00003 -0.00298 -0.00295 -1.03047 D11 2.11400 -0.00002 0.00003 -0.00308 -0.00305 2.11095 D12 1.02128 0.00000 0.00038 -0.00295 -0.00257 1.01871 D13 -2.12038 0.00000 0.00038 -0.00305 -0.00267 -2.12305 D14 3.13850 -0.00001 0.00020 -0.00295 -0.00275 3.13576 D15 -0.00316 -0.00001 0.00020 -0.00305 -0.00285 -0.00601 D16 -3.14127 0.00000 -0.00002 0.00025 0.00023 -3.14104 D17 0.00034 0.00000 -0.00002 0.00024 0.00022 0.00056 D18 -1.02408 -0.00001 -0.00019 0.00024 0.00004 -1.02404 D19 2.11753 -0.00001 -0.00019 0.00023 0.00004 2.11756 D20 1.02472 0.00001 0.00016 0.00027 0.00043 1.02515 D21 -2.11686 0.00001 0.00016 0.00026 0.00042 -2.11644 D22 -3.14157 0.00000 0.00000 -0.00001 -0.00001 -3.14158 D23 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00002 D24 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 D25 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D26 3.14149 0.00000 0.00000 -0.00014 -0.00014 3.14135 D27 -0.00012 0.00000 0.00000 -0.00014 -0.00013 -0.00025 D28 -0.00003 0.00000 0.00000 -0.00004 -0.00004 -0.00006 D29 3.14155 0.00000 0.00000 -0.00003 -0.00003 3.14151 Item Value Threshold Converged? Maximum Force 0.000471 0.000450 NO RMS Force 0.000103 0.000300 YES Maximum Displacement 0.006137 0.001800 NO RMS Displacement 0.001444 0.001200 NO Predicted change in Energy=-9.049056D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.653385 -0.409824 0.148578 2 1 0 0.666750 -1.051511 -0.727352 3 1 0 0.667198 -1.055012 1.021906 4 6 0 -0.653380 0.409825 0.150510 5 1 0 -0.667196 1.054971 -0.722859 6 1 0 -0.666742 1.051553 1.026399 7 6 0 -1.890445 -0.472775 0.149090 8 6 0 -3.128053 -0.025447 0.149673 9 1 0 -1.713765 -1.534680 0.147510 10 1 0 -3.969194 -0.692079 0.148618 11 1 0 -3.353907 1.025762 0.151226 12 6 0 1.890449 0.472775 0.150001 13 6 0 3.128049 0.025451 0.155136 14 1 0 1.713778 1.534677 0.146320 15 1 0 3.969191 0.692083 0.155700 16 1 0 3.353893 -1.025754 0.159009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085907 0.000000 3 H 1.085891 1.749261 0.000000 4 C 1.542551 2.156128 2.156155 0.000000 5 H 2.156145 2.493331 3.045791 1.085900 0.000000 6 H 2.156137 3.045771 2.493398 1.085898 1.749261 7 C 2.544608 2.764476 2.764479 1.519643 2.142578 8 C 3.800924 4.027718 4.027993 2.512662 2.825674 9 H 2.620820 2.581799 2.581402 2.214842 2.925601 10 H 4.631188 4.731648 4.731859 3.494112 3.835994 11 H 4.256677 4.610059 4.610530 2.769878 2.825472 12 C 1.519642 2.142577 2.142591 2.544608 2.764486 13 C 2.512662 2.827830 2.823912 3.800917 4.029226 14 H 2.214841 2.923685 2.927195 2.620829 2.579656 15 H 3.494112 3.837449 3.834816 4.631183 4.732825 16 H 2.769878 2.829671 2.822017 4.256665 4.612620 6 7 8 9 10 6 H 0.000000 7 C 2.142591 0.000000 8 C 2.826063 1.315970 0.000000 9 H 2.925287 1.076504 2.068333 0.000000 10 H 3.836267 2.090286 1.073274 2.407683 0.000000 11 H 2.826207 2.094598 1.075199 3.040714 1.824710 12 C 2.764468 3.897336 5.043173 4.125560 5.974304 13 C 4.026465 5.043168 6.256311 5.086967 7.133425 14 H 2.583568 4.125566 5.086976 4.600978 6.103656 15 H 4.730667 5.974300 7.133425 6.103649 8.058158 16 H 4.607936 5.273421 6.558684 5.093162 7.330693 11 12 13 14 15 11 H 0.000000 12 C 5.273430 0.000000 13 C 6.558688 1.315970 0.000000 14 H 5.093177 1.076504 2.068333 0.000000 15 H 7.330697 2.090286 1.073274 2.407683 0.000000 16 H 7.014511 2.094598 1.075199 3.040714 1.824710 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 0.634187 0.438945 0.002390 2 1 0 0.617934 1.080566 0.878319 3 1 0 0.619411 1.084111 -0.870938 4 6 0 -0.634185 -0.438943 -0.000417 5 1 0 -0.619413 -1.084069 0.872951 6 1 0 -0.617927 -1.080605 -0.876306 7 6 0 -1.909887 0.386828 0.000150 8 6 0 -3.126006 -0.115993 -0.001267 9 1 0 -1.781396 1.455634 0.001835 10 1 0 -3.996425 0.511930 -0.000793 11 1 0 -3.304104 -1.176339 -0.002958 12 6 0 1.909888 -0.386826 0.001820 13 6 0 3.126003 0.115991 -0.002481 14 1 0 1.781403 -1.455629 0.005397 15 1 0 3.996423 -0.511932 -0.002464 16 1 0 3.304095 1.176331 -0.006216 --------------------------------------------------------------------- Rotational constants (GHZ): 21.1193899 1.2731637 1.2186362 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.0925338208 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.685396453 A.U. after 8 cycles Convg = 0.8572D-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 0.000022877 -0.000050411 0.000015835 2 1 -0.000026409 0.000023674 -0.000015496 3 1 -0.000011373 0.000006484 -0.000009653 4 6 -0.000022660 0.000050589 0.000010528 5 1 0.000017315 -0.000014512 -0.000002864 6 1 0.000020535 -0.000015589 0.000002925 7 6 -0.000011590 -0.000041084 -0.000002870 8 6 -0.000024605 -0.000008224 -0.000001385 9 1 0.000001654 0.000012793 0.000001634 10 1 0.000010004 0.000023707 0.000000730 11 1 -0.000014108 -0.000011430 -0.000000376 12 6 0.000011362 0.000040854 0.000004207 13 6 0.000024578 0.000008234 0.000015833 14 1 -0.000001670 -0.000012843 -0.000020444 15 1 -0.000009986 -0.000023720 -0.000004632 16 1 0.000014076 0.000011478 0.000006027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050589 RMS 0.000019091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000045539 RMS 0.000014368 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= -9.96D-07 DEPred=-9.05D-07 R= 1.10D+00 Trust test= 1.10D+00 RLast= 7.45D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00173 0.00237 0.00237 0.01410 0.01410 Eigenvalues --- 0.03063 0.03069 0.03069 0.03069 0.03967 Eigenvalues --- 0.03968 0.05020 0.05320 0.09158 0.09358 Eigenvalues --- 0.12744 0.12745 0.14833 0.15918 0.16000 Eigenvalues --- 0.16000 0.16000 0.16154 0.20266 0.21962 Eigenvalues --- 0.22000 0.23682 0.28519 0.28820 0.32737 Eigenvalues --- 0.33865 0.33875 0.33875 0.33875 0.35615 Eigenvalues --- 0.36967 0.37076 0.37230 0.37230 0.37278 Eigenvalues --- 0.60481 0.73916 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-4.88507050D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.98768 -0.02460 0.03692 Iteration 1 RMS(Cart)= 0.00340127 RMS(Int)= 0.00000585 Iteration 2 RMS(Cart)= 0.00000832 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05207 0.00000 0.00000 -0.00001 -0.00001 2.05206 R2 2.05204 -0.00001 0.00001 -0.00004 -0.00004 2.05200 R3 2.91500 0.00002 0.00000 0.00027 0.00027 2.91527 R4 2.87171 0.00005 0.00009 -0.00020 -0.00011 2.87160 R5 2.05205 -0.00001 0.00000 -0.00003 -0.00002 2.05203 R6 2.05205 -0.00001 0.00000 -0.00003 -0.00002 2.05203 R7 2.87171 0.00005 0.00009 -0.00020 -0.00011 2.87160 R8 2.48682 0.00003 -0.00007 -0.00011 -0.00017 2.48665 R9 2.03430 -0.00001 -0.00007 0.00004 -0.00003 2.03426 R10 2.02819 -0.00002 -0.00009 -0.00008 -0.00017 2.02803 R11 2.03183 -0.00001 -0.00005 -0.00004 -0.00009 2.03174 R12 2.48682 0.00003 -0.00007 -0.00011 -0.00017 2.48665 R13 2.03430 -0.00001 -0.00007 0.00004 -0.00003 2.03426 R14 2.02819 -0.00002 -0.00009 -0.00008 -0.00017 2.02803 R15 2.03183 -0.00001 -0.00005 -0.00004 -0.00009 2.03174 A1 1.87285 0.00001 0.00014 0.00014 0.00028 1.87313 A2 1.90226 -0.00002 0.00006 -0.00015 -0.00009 1.90217 A3 1.91128 0.00001 -0.00006 0.00011 0.00004 1.91132 A4 1.90231 -0.00001 0.00006 -0.00008 -0.00003 1.90229 A5 1.91131 0.00001 -0.00006 0.00016 0.00009 1.91141 A6 1.96168 0.00000 -0.00011 -0.00016 -0.00028 1.96141 A7 1.90229 -0.00001 0.00006 -0.00011 -0.00005 1.90224 A8 1.90228 -0.00002 0.00006 -0.00012 -0.00006 1.90222 A9 1.96168 0.00000 -0.00011 -0.00016 -0.00028 1.96141 A10 1.87285 0.00001 0.00014 0.00014 0.00028 1.87313 A11 1.91129 0.00001 -0.00006 0.00012 0.00005 1.91134 A12 1.91130 0.00001 -0.00006 0.00015 0.00008 1.91139 A13 2.17505 0.00002 -0.00014 0.00035 0.00021 2.17526 A14 2.02563 -0.00001 0.00001 -0.00007 -0.00006 2.02557 A15 2.08250 -0.00001 0.00013 -0.00028 -0.00015 2.08235 A16 2.12459 0.00001 0.00006 -0.00013 -0.00007 2.12452 A17 2.12926 0.00001 0.00001 0.00015 0.00015 2.12942 A18 2.02933 -0.00002 -0.00006 -0.00002 -0.00008 2.02925 A19 2.17505 0.00002 -0.00014 0.00035 0.00021 2.17526 A20 2.02563 -0.00001 0.00001 -0.00007 -0.00006 2.02557 A21 2.08250 0.00000 0.00013 -0.00028 -0.00015 2.08235 A22 2.12459 0.00001 0.00006 -0.00013 -0.00007 2.12452 A23 2.12926 0.00001 0.00001 0.00015 0.00015 2.12942 A24 2.02933 -0.00002 -0.00006 -0.00002 -0.00008 2.02925 D1 -1.10265 0.00000 0.00024 0.00008 0.00032 -1.10233 D2 -3.14154 0.00000 0.00001 0.00004 0.00005 -3.14149 D3 1.01949 0.00000 0.00013 0.00004 0.00017 1.01966 D4 -3.14154 0.00000 0.00001 0.00004 0.00005 -3.14149 D5 1.10275 0.00001 -0.00022 0.00001 -0.00021 1.10253 D6 -1.01941 0.00000 -0.00010 0.00001 -0.00010 -1.01950 D7 1.01946 0.00000 0.00013 0.00000 0.00013 1.01959 D8 -1.01944 0.00000 -0.00010 -0.00003 -0.00013 -1.01957 D9 -3.14159 0.00000 0.00001 -0.00003 -0.00002 3.14158 D10 -1.03047 -0.00003 0.00004 -0.00745 -0.00740 -1.03788 D11 2.11095 -0.00003 0.00005 -0.00763 -0.00758 2.10337 D12 1.01871 0.00000 0.00014 -0.00713 -0.00699 1.01172 D13 -2.12305 0.00000 0.00014 -0.00731 -0.00716 -2.13022 D14 3.13576 -0.00001 0.00009 -0.00723 -0.00714 3.12862 D15 -0.00601 -0.00001 0.00009 -0.00741 -0.00732 -0.01332 D16 -3.14104 0.00000 -0.00001 0.00052 0.00051 -3.14053 D17 0.00056 0.00000 -0.00001 0.00054 0.00053 0.00110 D18 -1.02404 -0.00001 -0.00006 0.00035 0.00029 -1.02374 D19 2.11756 -0.00001 -0.00006 0.00038 0.00032 2.11788 D20 1.02515 0.00001 0.00004 0.00067 0.00071 1.02586 D21 -2.11644 0.00001 0.00004 0.00070 0.00074 -2.11570 D22 -3.14158 0.00000 0.00000 0.00003 0.00003 -3.14155 D23 0.00002 0.00000 0.00000 0.00002 0.00002 0.00004 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 D25 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14159 D26 3.14135 0.00000 0.00000 -0.00026 -0.00026 3.14109 D27 -0.00025 -0.00001 0.00000 -0.00030 -0.00030 -0.00055 D28 -0.00006 0.00000 0.00000 -0.00008 -0.00008 -0.00014 D29 3.14151 0.00000 0.00000 -0.00012 -0.00012 3.14140 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.015961 0.001800 NO RMS Displacement 0.003401 0.001200 NO Predicted change in Energy=-3.568562D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.653328 -0.410054 0.145908 2 1 0 0.665543 -1.050195 -0.731165 3 1 0 0.667924 -1.056533 1.018243 4 6 0 -0.653314 0.410046 0.150561 5 1 0 -0.667909 1.056438 -0.721859 6 1 0 -0.665528 1.050273 1.027549 7 6 0 -1.890348 -0.472499 0.149091 8 6 0 -3.127956 -0.025444 0.151179 9 1 0 -1.713622 -1.534376 0.146155 10 1 0 -3.968852 -0.692242 0.150038 11 1 0 -3.354163 1.025637 0.154118 12 6 0 1.890361 0.472490 0.147357 13 6 0 3.127935 0.025464 0.158159 14 1 0 1.713668 1.534339 0.138460 15 1 0 3.968834 0.692258 0.158216 16 1 0 3.354107 -1.025588 0.167455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085903 0.000000 3 H 1.085870 1.749421 0.000000 4 C 1.542692 2.156183 2.156245 0.000000 5 H 2.156221 2.493207 3.045825 1.085888 0.000000 6 H 2.156207 3.045782 2.493353 1.085885 1.749420 7 C 2.544444 2.764265 2.764285 1.519586 2.142559 8 C 3.800798 4.027317 4.027859 2.512670 2.825685 9 H 2.620411 2.581579 2.580820 2.214734 2.925625 10 H 4.630787 4.730990 4.731403 3.493971 3.835924 11 H 4.256908 4.609864 4.610784 2.770118 2.825641 12 C 1.519585 2.142556 2.142593 2.544443 2.764286 13 C 2.512669 2.830426 2.821722 3.800763 4.030604 14 H 2.214733 2.921408 2.929200 2.620455 2.576906 15 H 3.493970 3.839124 3.833265 4.630762 4.733556 16 H 2.770118 2.834872 2.817867 4.256847 4.615444 6 7 8 9 10 6 H 0.000000 7 C 2.142593 0.000000 8 C 2.826436 1.315879 0.000000 9 H 2.925024 1.076486 2.068149 0.000000 10 H 3.836447 2.090088 1.073185 2.407335 0.000000 11 H 2.827056 2.094563 1.075151 3.040576 1.824546 12 C 2.764261 3.897020 5.042962 4.125070 5.973858 13 C 4.024479 5.042936 6.256102 5.086641 7.132990 14 H 2.585609 4.125099 5.086689 4.600368 6.103182 15 H 4.728766 5.973839 7.132993 6.103143 8.057529 16 H 4.605043 5.273571 6.558788 5.093250 7.330562 11 12 13 14 15 11 H 0.000000 12 C 5.273618 0.000000 13 C 6.558807 1.315879 0.000000 14 H 5.093322 1.076486 2.068150 0.000000 15 H 7.330583 2.090088 1.073185 2.407336 0.000000 16 H 7.014883 2.094563 1.075151 3.040577 1.824546 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 0.634132 0.439147 0.005299 2 1 0 0.616835 1.078514 0.882851 3 1 0 0.620085 1.086293 -0.866550 4 6 0 -0.634123 -0.439140 -0.000866 5 1 0 -0.620079 -1.086200 0.871068 6 1 0 -0.616822 -1.078593 -0.878332 7 6 0 -1.909765 0.386618 0.000392 8 6 0 -3.125912 -0.115888 -0.002885 9 1 0 -1.781193 1.455392 0.004232 10 1 0 -3.996073 0.512240 -0.001840 11 1 0 -3.304402 -1.176113 -0.006755 12 6 0 1.909773 -0.386611 0.004062 13 6 0 3.125895 0.115875 -0.005551 14 1 0 1.781225 -1.455365 0.012056 15 1 0 3.996059 -0.512250 -0.005513 16 1 0 3.304360 1.176078 -0.013917 --------------------------------------------------------------------- Rotational constants (GHZ): 21.1193227 1.2732615 1.2187361 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.0990895605 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.685397394 A.U. after 9 cycles Convg = 0.3289D-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 -0.000029072 0.000044535 0.000034698 2 1 -0.000032587 0.000016288 -0.000020384 3 1 0.000001386 -0.000021071 -0.000035960 4 6 0.000030234 -0.000043563 0.000022243 5 1 0.000012618 0.000003753 0.000007592 6 1 0.000018888 0.000001278 -0.000008288 7 6 0.000057480 -0.000084354 -0.000003995 8 6 -0.000089843 0.000046892 -0.000001923 9 1 0.000011537 -0.000002469 0.000002423 10 1 -0.000047002 -0.000019080 0.000000739 11 1 -0.000008861 0.000027286 -0.000000776 12 6 -0.000058660 0.000083178 0.000011271 13 6 0.000089740 -0.000046819 0.000036837 14 1 -0.000011664 0.000002175 -0.000046522 15 1 0.000047096 0.000019004 -0.000011068 16 1 0.000008711 -0.000027032 0.000013112 ------------------------------------------------------------------- Cartesian Forces: Max 0.000089843 RMS 0.000036459 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000155837 RMS 0.000035706 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= -9.41D-07 DEPred=-3.57D-07 R= 2.64D+00 Trust test= 2.64D+00 RLast= 1.79D-02 DXMaxT set to 5.05D-01 ITU= 0 0 1 1 1 0 Eigenvalues --- -0.00265 0.00237 0.00237 0.01406 0.01410 Eigenvalues --- 0.03037 0.03068 0.03069 0.03069 0.03964 Eigenvalues --- 0.03970 0.04977 0.05321 0.07892 0.09155 Eigenvalues --- 0.11368 0.12741 0.12743 0.15796 0.16000 Eigenvalues --- 0.16000 0.16000 0.16137 0.18033 0.21963 Eigenvalues --- 0.22000 0.23664 0.24683 0.28519 0.30695 Eigenvalues --- 0.33754 0.33875 0.33875 0.33875 0.34617 Eigenvalues --- 0.36147 0.37209 0.37230 0.37230 0.37350 Eigenvalues --- 0.57988 0.60481 Use linear search instead of GDIIS. RFO step: Lambda=-2.65285269D-03 EMin=-2.65014365D-03 Mixed 1 eigenvectors in step. Raw Step.Grad= 5.09D-05. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -1.51D-07. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.09387285 RMS(Int)= 0.01425847 Iteration 2 RMS(Cart)= 0.02207825 RMS(Int)= 0.00025186 Iteration 3 RMS(Cart)= 0.00034372 RMS(Int)= 0.00000635 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000635 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05206 0.00001 0.00000 0.00116 0.00116 2.05322 R2 2.05200 -0.00002 0.00000 -0.00123 -0.00123 2.05076 R3 2.91527 -0.00002 0.00000 -0.00065 -0.00065 2.91462 R4 2.87160 0.00008 0.00000 0.00782 0.00782 2.87942 R5 2.05203 0.00000 0.00000 0.00006 0.00006 2.05209 R6 2.05203 -0.00001 0.00000 -0.00017 -0.00017 2.05186 R7 2.87160 0.00008 0.00000 0.00806 0.00806 2.87966 R8 2.48665 0.00016 0.00000 0.00509 0.00509 2.49174 R9 2.03426 0.00000 0.00000 -0.00153 -0.00153 2.03273 R10 2.02803 0.00005 0.00000 0.00065 0.00065 2.02868 R11 2.03174 0.00003 0.00000 0.00045 0.00045 2.03219 R12 2.48665 0.00016 0.00000 0.00509 0.00509 2.49174 R13 2.03426 0.00000 0.00000 -0.00152 -0.00152 2.03275 R14 2.02803 0.00005 0.00000 0.00066 0.00066 2.02868 R15 2.03174 0.00003 0.00000 0.00043 0.00043 2.03217 A1 1.87313 0.00000 0.00000 0.00047 0.00046 1.87359 A2 1.90217 -0.00003 0.00000 -0.00587 -0.00587 1.89630 A3 1.91132 -0.00001 0.00000 -0.00023 -0.00022 1.91110 A4 1.90229 -0.00002 0.00000 -0.00149 -0.00151 1.90078 A5 1.91141 0.00000 0.00000 0.00303 0.00303 1.91444 A6 1.96141 0.00005 0.00000 0.00390 0.00390 1.96530 A7 1.90224 -0.00002 0.00000 -0.00349 -0.00349 1.89874 A8 1.90222 -0.00003 0.00000 -0.00396 -0.00397 1.89825 A9 1.96141 0.00005 0.00000 0.00394 0.00394 1.96535 A10 1.87313 0.00000 0.00000 0.00041 0.00040 1.87352 A11 1.91134 -0.00001 0.00000 0.00039 0.00039 1.91173 A12 1.91139 0.00000 0.00000 0.00252 0.00253 1.91392 A13 2.17526 -0.00001 0.00000 -0.00245 -0.00245 2.17281 A14 2.02557 -0.00001 0.00000 -0.00119 -0.00119 2.02438 A15 2.08235 0.00002 0.00000 0.00364 0.00364 2.08600 A16 2.12452 0.00002 0.00000 0.00319 0.00319 2.12771 A17 2.12942 -0.00001 0.00000 0.00031 0.00031 2.12972 A18 2.02925 -0.00001 0.00000 -0.00350 -0.00350 2.02575 A19 2.17526 -0.00001 0.00000 -0.00242 -0.00244 2.17283 A20 2.02557 -0.00001 0.00000 -0.00130 -0.00132 2.02424 A21 2.08235 0.00002 0.00000 0.00372 0.00370 2.08605 A22 2.12452 0.00002 0.00000 0.00320 0.00320 2.12772 A23 2.12942 -0.00001 0.00000 0.00029 0.00029 2.12971 A24 2.02925 -0.00001 0.00000 -0.00349 -0.00349 2.02576 D1 -1.10233 -0.00002 0.00000 -0.00266 -0.00265 -1.10497 D2 -3.14149 0.00000 0.00000 0.00103 0.00102 -3.14046 D3 1.01966 -0.00001 0.00000 -0.00200 -0.00200 1.01766 D4 -3.14149 0.00000 0.00000 0.00090 0.00090 -3.14059 D5 1.10253 0.00002 0.00000 0.00458 0.00457 1.10711 D6 -1.01950 0.00001 0.00000 0.00155 0.00155 -1.01795 D7 1.01959 -0.00001 0.00000 -0.00446 -0.00446 1.01513 D8 -1.01957 0.00001 0.00000 -0.00078 -0.00079 -1.02036 D9 3.14158 0.00000 0.00000 -0.00381 -0.00381 3.13777 D10 -1.03788 -0.00003 0.00000 -0.24061 -0.24061 -1.27849 D11 2.10337 -0.00003 0.00000 -0.25228 -0.25228 1.85109 D12 1.01172 -0.00003 0.00000 -0.23840 -0.23841 0.77331 D13 -2.13022 -0.00004 0.00000 -0.25008 -0.25008 -2.38029 D14 3.12862 -0.00003 0.00000 -0.23559 -0.23559 2.89303 D15 -0.01332 -0.00003 0.00000 -0.24727 -0.24726 -0.26058 D16 -3.14053 0.00000 0.00000 0.01429 0.01429 -3.12624 D17 0.00110 0.00000 0.00000 0.01485 0.01485 0.01595 D18 -1.02374 0.00000 0.00000 0.01275 0.01275 -1.01100 D19 2.11788 0.00000 0.00000 0.01331 0.01331 2.13119 D20 1.02586 0.00000 0.00000 0.01494 0.01493 1.04079 D21 -2.11570 0.00000 0.00000 0.01550 0.01550 -2.10020 D22 -3.14155 0.00000 0.00000 0.00103 0.00103 -3.14052 D23 0.00004 0.00000 0.00000 0.00110 0.00110 0.00114 D24 0.00001 0.00000 0.00000 0.00045 0.00045 0.00046 D25 -3.14159 0.00000 0.00000 0.00051 0.00051 -3.14107 D26 3.14109 -0.00001 0.00000 -0.01746 -0.01747 3.12362 D27 -0.00055 -0.00001 0.00000 -0.01916 -0.01917 -0.01972 D28 -0.00014 -0.00001 0.00000 -0.00543 -0.00542 -0.00557 D29 3.14140 -0.00001 0.00000 -0.00713 -0.00712 3.13428 Item Value Threshold Converged? Maximum Force 0.000156 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.540286 0.001800 NO RMS Displacement 0.113997 0.001200 NO Predicted change in Energy=-5.278994D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.655018 -0.409788 0.059336 2 1 0 0.630968 -1.000457 -0.852286 3 1 0 0.698260 -1.103098 0.893091 4 6 0 -0.651298 0.404730 0.153900 5 1 0 -0.693102 1.097022 -0.681688 6 1 0 -0.628669 0.996669 1.063873 7 6 0 -1.893618 -0.477721 0.147109 8 6 0 -3.131043 -0.025534 0.201321 9 1 0 -1.718536 -1.537744 0.094392 10 1 0 -3.977323 -0.686017 0.194957 11 1 0 -3.352287 1.025511 0.254417 12 6 0 1.896991 0.472951 0.060763 13 6 0 3.124720 0.034229 0.257855 14 1 0 1.731502 1.519478 -0.124954 15 1 0 3.972955 0.691800 0.234016 16 1 0 3.335469 -1.002016 0.453363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086519 0.000000 3 H 1.085217 1.749687 0.000000 4 C 1.542350 2.152015 2.154358 0.000000 5 H 2.153374 2.486300 3.042425 1.085921 0.000000 6 H 2.152921 3.040866 2.489765 1.085797 1.749630 7 C 2.551052 2.765064 2.768649 1.523852 2.146616 8 C 3.808158 4.026573 4.037729 2.517242 2.825490 9 H 2.628169 2.589410 2.582197 2.217147 2.931861 10 H 4.642551 4.736236 4.745779 3.500550 3.838469 11 H 4.261061 4.603875 4.620153 2.773232 2.820049 12 C 1.523722 2.146487 2.147943 2.550904 2.765733 13 C 2.517139 2.919210 2.754042 3.795575 4.072841 14 H 2.216945 2.844339 2.996983 2.645404 2.523317 15 H 3.500388 3.900342 3.792053 4.633848 4.772295 16 H 2.773231 3.003173 2.675528 4.238270 4.682274 6 7 8 9 10 6 H 0.000000 7 C 2.148110 0.000000 8 C 2.837388 1.318572 0.000000 9 H 2.924201 1.075677 2.072049 0.000000 10 H 3.847067 2.094636 1.073530 2.416127 0.000000 11 H 2.841504 2.097364 1.075390 3.043850 1.823055 12 C 2.767575 3.908958 5.054639 4.137157 5.989055 13 C 3.957763 5.045599 6.256304 5.094600 7.138748 14 H 2.693891 4.147809 5.112520 4.614920 6.128396 15 H 4.685782 5.982643 7.140198 6.114199 8.068880 16 H 4.481279 5.264222 6.544679 5.094982 7.324176 11 12 13 14 15 11 H 0.000000 12 C 5.281832 0.000000 13 C 6.552425 1.318575 0.000000 14 H 5.121801 1.075684 2.072091 0.000000 15 H 7.332868 2.094645 1.073532 2.416199 0.000000 16 H 6.991176 2.097351 1.075381 3.043861 1.823051 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 0.634960 0.437646 0.099644 2 1 0 0.583132 1.003753 1.025582 3 1 0 0.645631 1.152678 -0.716635 4 6 0 -0.631643 -0.434728 -0.016657 5 1 0 -0.640925 -1.148722 0.801482 6 1 0 -0.581175 -1.002211 -0.940979 7 6 0 -1.914049 0.387964 0.010462 8 6 0 -3.128860 -0.120355 -0.056444 9 1 0 -1.788963 1.453407 0.089624 10 1 0 -4.005235 0.499293 -0.034764 11 1 0 -3.300479 -1.178991 -0.135819 12 6 0 1.917033 -0.385483 0.077880 13 6 0 3.122806 0.115164 -0.106786 14 1 0 1.800882 -1.442910 0.237425 15 1 0 4.000996 -0.502233 -0.098197 16 1 0 3.284652 1.164692 -0.276317 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7610812 1.2697458 1.2176643 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.8060508646 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.685781640 A.U. after 12 cycles Convg = 0.4731D-08 -V/T = 2.0020 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 0.000963944 0.000032624 0.000312411 2 1 0.000476943 0.000370823 -0.000311673 3 1 0.000940895 -0.000462063 -0.000312629 4 6 -0.000560495 0.000532455 0.000485944 5 1 -0.000594462 0.000103202 0.000103950 6 1 -0.000633251 0.000056793 -0.000049057 7 6 -0.001094590 0.002989069 0.000179237 8 6 0.002806954 -0.000938212 -0.000163200 9 1 -0.000201573 -0.000549767 0.000027809 10 1 0.000503928 -0.000291211 -0.000037925 11 1 0.000373053 -0.000097309 0.000002078 12 6 0.000619585 -0.003545365 0.000428239 13 6 -0.002824869 0.000934439 0.000438586 14 1 0.000110706 0.000413573 -0.000953841 15 1 -0.000495141 0.000301778 -0.000022492 16 1 -0.000391627 0.000149173 -0.000127436 ------------------------------------------------------------------- Cartesian Forces: Max 0.003545365 RMS 0.000998842 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003920389 RMS 0.000947044 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 Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00408 0.00237 0.00237 0.01402 0.01414 Eigenvalues --- 0.02994 0.03068 0.03069 0.03069 0.03939 Eigenvalues --- 0.03950 0.04430 0.05166 0.05337 0.09175 Eigenvalues --- 0.09882 0.12762 0.12764 0.15764 0.15994 Eigenvalues --- 0.16000 0.16000 0.16136 0.17402 0.21969 Eigenvalues --- 0.21999 0.23313 0.23693 0.28473 0.30250 Eigenvalues --- 0.33706 0.33874 0.33875 0.33875 0.34396 Eigenvalues --- 0.36122 0.37209 0.37229 0.37230 0.37344 Eigenvalues --- 0.55508 0.60481 RFO step: Lambda=-5.34381946D-03 EMin=-4.08026655D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.11789037 RMS(Int)= 0.05804678 Iteration 2 RMS(Cart)= 0.09211233 RMS(Int)= 0.00457208 Iteration 3 RMS(Cart)= 0.00612431 RMS(Int)= 0.00072271 Iteration 4 RMS(Cart)= 0.00001837 RMS(Int)= 0.00072249 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00072249 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05322 0.00005 0.00000 0.00126 0.00126 2.05449 R2 2.05076 0.00009 0.00000 -0.00068 -0.00068 2.05008 R3 2.91462 0.00048 0.00000 0.04165 0.04165 2.95627 R4 2.87942 -0.00344 0.00000 -0.12468 -0.12468 2.75474 R5 2.05209 0.00001 0.00000 -0.00048 -0.00048 2.05161 R6 2.05186 -0.00002 0.00000 -0.00145 -0.00145 2.05041 R7 2.87966 -0.00259 0.00000 -0.10694 -0.10694 2.77272 R8 2.49174 -0.00392 0.00000 -0.06346 -0.06346 2.42828 R9 2.03273 0.00051 0.00000 0.01918 0.01918 2.05191 R10 2.02868 -0.00022 0.00000 0.00062 0.00062 2.02929 R11 2.03219 -0.00017 0.00000 -0.00443 -0.00443 2.02776 R12 2.49174 -0.00387 0.00000 -0.06300 -0.06300 2.42874 R13 2.03275 0.00055 0.00000 0.01993 0.01993 2.05267 R14 2.02868 -0.00021 0.00000 0.00083 0.00083 2.02951 R15 2.03217 -0.00024 0.00000 -0.00570 -0.00570 2.02648 A1 1.87359 -0.00026 0.00000 -0.00580 -0.00858 1.86501 A2 1.89630 0.00091 0.00000 0.05491 0.05335 1.94965 A3 1.91110 -0.00010 0.00000 -0.02893 -0.02804 1.88306 A4 1.90078 0.00083 0.00000 0.05581 0.05444 1.95523 A5 1.91444 0.00001 0.00000 -0.02169 -0.02077 1.89367 A6 1.96530 -0.00133 0.00000 -0.05133 -0.05062 1.91468 A7 1.89874 0.00078 0.00000 0.05089 0.04971 1.94846 A8 1.89825 0.00083 0.00000 0.05250 0.05132 1.94957 A9 1.96535 -0.00131 0.00000 -0.04984 -0.04921 1.91614 A10 1.87352 -0.00030 0.00000 -0.01028 -0.01255 1.86097 A11 1.91173 0.00005 0.00000 -0.01975 -0.01896 1.89277 A12 1.91392 0.00000 0.00000 -0.02094 -0.02011 1.89380 A13 2.17281 0.00004 0.00000 0.03215 0.03215 2.20496 A14 2.02438 0.00027 0.00000 0.01150 0.01150 2.03588 A15 2.08600 -0.00031 0.00000 -0.04365 -0.04365 2.04234 A16 2.12771 -0.00050 0.00000 -0.03879 -0.03879 2.08891 A17 2.12972 -0.00010 0.00000 -0.00199 -0.00199 2.12773 A18 2.02575 0.00060 0.00000 0.04079 0.04079 2.06654 A19 2.17283 0.00012 0.00000 0.03422 0.03421 2.20704 A20 2.02424 0.00004 0.00000 0.00340 0.00339 2.02763 A21 2.08605 -0.00016 0.00000 -0.03754 -0.03755 2.04851 A22 2.12772 -0.00048 0.00000 -0.03826 -0.03826 2.08945 A23 2.12971 -0.00012 0.00000 -0.00278 -0.00278 2.12693 A24 2.02576 0.00061 0.00000 0.04104 0.04104 2.06680 D1 -1.10497 0.00060 0.00000 0.05248 0.05442 -1.05056 D2 -3.14046 0.00006 0.00000 0.00779 0.00796 -3.13250 D3 1.01766 0.00034 0.00000 0.03032 0.03139 1.04905 D4 -3.14059 -0.00005 0.00000 -0.00160 -0.00176 3.14084 D5 1.10711 -0.00058 0.00000 -0.04629 -0.04821 1.05890 D6 -1.01795 -0.00031 0.00000 -0.02376 -0.02478 -1.04273 D7 1.01513 0.00024 0.00000 0.02069 0.02154 1.03668 D8 -1.02036 -0.00030 0.00000 -0.02400 -0.02491 -1.04527 D9 3.13777 -0.00002 0.00000 -0.00147 -0.00148 3.13629 D10 -1.27849 -0.00039 0.00000 -0.38056 -0.38032 -1.65881 D11 1.85109 -0.00033 0.00000 -0.37263 -0.37231 1.47878 D12 0.77331 -0.00076 0.00000 -0.41734 -0.41757 0.35574 D13 -2.38029 -0.00070 0.00000 -0.40941 -0.40956 -2.78985 D14 2.89303 -0.00059 0.00000 -0.39607 -0.39620 2.49683 D15 -0.26058 -0.00053 0.00000 -0.38814 -0.38819 -0.64877 D16 -3.12624 0.00003 0.00000 0.01744 0.01746 -3.10878 D17 0.01595 0.00003 0.00000 0.01554 0.01554 0.03149 D18 -1.01100 0.00018 0.00000 0.03508 0.03530 -0.97569 D19 2.13119 0.00018 0.00000 0.03318 0.03338 2.16458 D20 1.04079 -0.00015 0.00000 -0.00129 -0.00150 1.03930 D21 -2.10020 -0.00015 0.00000 -0.00319 -0.00342 -2.10362 D22 -3.14052 -0.00001 0.00000 -0.00340 -0.00339 3.13928 D23 0.00114 -0.00002 0.00000 -0.00301 -0.00300 -0.00186 D24 0.00046 -0.00001 0.00000 -0.00142 -0.00144 -0.00098 D25 -3.14107 -0.00001 0.00000 -0.00103 -0.00105 3.14106 D26 3.12362 0.00010 0.00000 0.00402 0.00397 3.12758 D27 -0.01972 0.00008 0.00000 0.00248 0.00242 -0.01730 D28 -0.00557 0.00003 0.00000 -0.00445 -0.00440 -0.00996 D29 3.13428 0.00002 0.00000 -0.00600 -0.00595 3.12833 Item Value Threshold Converged? Maximum Force 0.003920 0.000450 NO RMS Force 0.000947 0.000300 NO Maximum Displacement 0.808649 0.001800 NO RMS Displacement 0.200248 0.001200 NO Predicted change in Energy=-4.820604D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.647110 -0.459876 -0.077183 2 1 0 0.603140 -0.972072 -1.035150 3 1 0 0.757964 -1.225023 0.683855 4 6 0 -0.618613 0.427559 0.163077 5 1 0 -0.723023 1.191335 -0.601395 6 1 0 -0.570455 0.945784 1.115135 7 6 0 -1.822795 -0.410665 0.149463 8 6 0 -3.034745 -0.004450 0.281226 9 1 0 -1.672127 -1.477358 0.013515 10 1 0 -3.839759 -0.714588 0.252519 11 1 0 -3.273476 1.032422 0.420254 12 6 0 1.841632 0.375643 -0.070487 13 6 0 2.991372 0.060410 0.409678 14 1 0 1.741200 1.358818 -0.521235 15 1 0 3.804941 0.758494 0.344914 16 1 0 3.167642 -0.886419 0.881281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087188 0.000000 3 H 1.084858 1.744400 0.000000 4 C 1.564392 2.210745 2.212962 0.000000 5 H 2.208747 2.574331 3.111908 1.085667 0.000000 6 H 2.209065 3.111145 2.581299 1.085030 1.740703 7 C 2.480770 2.757471 2.758454 1.467263 2.083193 8 C 3.727187 3.987900 4.004566 2.457292 2.748269 9 H 2.534236 2.555749 2.533450 2.181965 2.898420 10 H 4.506171 4.632898 4.646036 3.418813 3.751767 11 H 4.224381 4.600473 4.627964 2.735013 2.752060 12 C 1.457745 2.069003 2.074970 2.471852 2.743114 13 C 2.450163 2.976104 2.591452 3.636977 4.012230 14 H 2.168378 2.644303 3.015830 2.627593 2.471209 15 H 3.410937 3.892424 3.651479 4.439642 4.646000 16 H 2.730142 3.202611 2.441348 4.071620 4.653243 6 7 8 9 10 6 H 0.000000 7 C 2.083466 0.000000 8 C 2.769671 1.284989 0.000000 9 H 2.880775 1.085825 2.024316 0.000000 10 H 3.766868 2.042335 1.073856 2.310318 0.000000 11 H 2.792255 2.064051 1.073045 3.004788 1.844141 12 C 2.747530 3.754289 4.903797 3.973307 5.794061 13 C 3.737401 4.844154 6.027835 4.926449 6.876749 14 H 2.862176 4.035216 5.031113 4.469972 6.003733 15 H 4.446618 5.751222 6.882402 5.925128 7.785882 16 H 4.169536 5.066198 6.293453 4.952332 7.037652 11 12 13 14 15 11 H 0.000000 12 C 5.180398 0.000000 13 C 6.339814 1.285236 0.000000 14 H 5.112721 1.086229 2.028642 0.000000 15 H 7.084117 2.042968 1.073970 2.317246 0.000000 16 H 6.736654 2.063242 1.072365 3.007138 1.843795 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 0.628549 0.479333 0.230765 2 1 0 0.566923 0.969499 1.199227 3 1 0 0.706765 1.263824 -0.514468 4 6 0 -0.601551 -0.452646 -0.025342 5 1 0 -0.673372 -1.235582 0.723340 6 1 0 -0.535483 -0.948791 -0.988029 7 6 0 -1.838068 0.336512 0.008013 8 6 0 -3.033271 -0.114827 -0.129753 9 1 0 -1.729556 1.405326 0.165742 10 1 0 -3.865802 0.561954 -0.084749 11 1 0 -3.230970 -1.157293 -0.289771 12 6 0 1.855327 -0.307650 0.204402 13 6 0 2.990277 0.062946 -0.271391 14 1 0 1.795329 -1.303134 0.634872 15 1 0 3.831140 -0.603381 -0.222711 16 1 0 3.127441 1.025571 -0.723615 --------------------------------------------------------------------- Rotational constants (GHZ): 19.2308609 1.3539346 1.3077905 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.1905091363 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.677566587 A.U. after 13 cycles Convg = 0.3454D-08 -V/T = 2.0000 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 -0.014332717 0.002642838 0.002150087 2 1 -0.009884981 0.001722551 -0.000985357 3 1 -0.008044286 -0.000102914 0.001488810 4 6 0.014263391 -0.004229522 -0.001462891 5 1 0.007964133 -0.000781997 -0.002171740 6 1 0.008797673 -0.001150348 0.000714867 7 6 0.011951593 -0.039896480 -0.005751348 8 6 -0.040457818 0.010223862 0.003967964 9 1 0.002160956 0.005796641 0.000614049 10 1 -0.003960237 0.004841602 0.000984896 11 1 -0.004061108 0.001039962 0.000305264 12 6 -0.008080083 0.037112390 -0.019673653 13 6 0.038120707 -0.006148249 0.015505224 14 1 -0.001749110 -0.005877133 -0.000165181 15 1 0.003600173 -0.004362552 0.002902051 16 1 0.003711714 -0.000830652 0.001576957 ------------------------------------------------------------------- Cartesian Forces: Max 0.040457818 RMS 0.012937604 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.051354097 RMS 0.012022658 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 6 8 7 DE= 8.22D-03 DEPred=-4.82D-03 R=-1.70D+00 Trust test=-1.70D+00 RLast= 1.01D+00 DXMaxT set to 2.52D-01 ITU= -1 0 0 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00237 0.00362 0.01374 0.01378 Eigenvalues --- 0.03032 0.03069 0.03069 0.03069 0.04180 Eigenvalues --- 0.04192 0.04934 0.05148 0.08922 0.08981 Eigenvalues --- 0.12474 0.12490 0.14878 0.15846 0.15996 Eigenvalues --- 0.16000 0.16000 0.16139 0.19733 0.21868 Eigenvalues --- 0.21999 0.23863 0.28479 0.29199 0.33383 Eigenvalues --- 0.33871 0.33875 0.33875 0.33905 0.35859 Eigenvalues --- 0.36907 0.37210 0.37229 0.37230 0.39251 Eigenvalues --- 0.60481 0.80068 RFO step: Lambda=-6.39962487D-04 EMin= 2.36411274D-03 Quartic linear search produced a step of -0.85430. Iteration 1 RMS(Cart)= 0.11023357 RMS(Int)= 0.00510324 Iteration 2 RMS(Cart)= 0.00753429 RMS(Int)= 0.00010569 Iteration 3 RMS(Cart)= 0.00003590 RMS(Int)= 0.00010306 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010306 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05449 0.00046 -0.00108 0.00093 -0.00015 2.05434 R2 2.05008 0.00030 0.00058 -0.00017 0.00041 2.05049 R3 2.95627 -0.01143 -0.03558 -0.00075 -0.03634 2.91994 R4 2.75474 0.04058 0.10651 -0.00338 0.10313 2.85787 R5 2.05161 0.00021 0.00041 0.00003 0.00044 2.05205 R6 2.05041 0.00047 0.00124 -0.00019 0.00105 2.05146 R7 2.77272 0.03848 0.09136 0.00190 0.09326 2.86598 R8 2.42828 0.05135 0.05422 -0.00085 0.05337 2.48164 R9 2.05191 -0.00547 -0.01638 0.00047 -0.01591 2.03600 R10 2.02929 -0.00026 -0.00053 -0.00103 -0.00156 2.02774 R11 2.02776 0.00195 0.00379 -0.00017 0.00361 2.03137 R12 2.42874 0.05089 0.05382 -0.00079 0.05303 2.48178 R13 2.05267 -0.00509 -0.01702 0.00089 -0.01613 2.03655 R14 2.02951 -0.00028 -0.00071 -0.00096 -0.00167 2.02784 R15 2.02648 0.00204 0.00487 -0.00059 0.00428 2.03076 A1 1.86501 0.00424 0.00733 0.00045 0.00818 1.87319 A2 1.94965 -0.00980 -0.04558 -0.00022 -0.04551 1.90414 A3 1.88306 0.00101 0.02395 -0.00124 0.02258 1.90564 A4 1.95523 -0.00931 -0.04651 0.00168 -0.04466 1.91057 A5 1.89367 0.00050 0.01774 0.00180 0.01937 1.91304 A6 1.91468 0.01361 0.04325 -0.00243 0.04074 1.95542 A7 1.94846 -0.00948 -0.04247 -0.00020 -0.04254 1.90592 A8 1.94957 -0.01001 -0.04384 -0.00016 -0.04389 1.90568 A9 1.91614 0.01525 0.04204 -0.00101 0.04097 1.95711 A10 1.86097 0.00443 0.01072 -0.00074 0.01021 1.87118 A11 1.89277 -0.00031 0.01620 0.00065 0.01675 1.90952 A12 1.89380 0.00013 0.01718 0.00155 0.01863 1.91243 A13 2.20496 -0.00129 -0.02747 -0.00058 -0.02805 2.17691 A14 2.03588 -0.00238 -0.00983 0.00065 -0.00918 2.02670 A15 2.04234 0.00367 0.03729 -0.00006 0.03723 2.07957 A16 2.08891 0.00604 0.03314 -0.00005 0.03309 2.12201 A17 2.12773 0.00075 0.00170 -0.00042 0.00128 2.12901 A18 2.06654 -0.00680 -0.03484 0.00047 -0.03438 2.03217 A19 2.20704 -0.00064 -0.02923 0.00054 -0.02869 2.17835 A20 2.02763 -0.00261 -0.00289 -0.00234 -0.00523 2.02240 A21 2.04851 0.00324 0.03208 0.00179 0.03387 2.08238 A22 2.08945 0.00618 0.03269 0.00025 0.03294 2.12239 A23 2.12693 0.00054 0.00237 -0.00088 0.00149 2.12842 A24 2.06680 -0.00671 -0.03506 0.00063 -0.03443 2.03236 D1 -1.05056 -0.00770 -0.04649 -0.00220 -0.04897 -1.09953 D2 -3.13250 -0.00012 -0.00680 -0.00101 -0.00788 -3.14038 D3 1.04905 -0.00402 -0.02682 -0.00218 -0.02918 1.01988 D4 3.14084 0.00011 0.00150 -0.00378 -0.00222 3.13863 D5 1.05890 0.00769 0.04119 -0.00259 0.03888 1.09777 D6 -1.04273 0.00379 0.02117 -0.00376 0.01758 -1.02515 D7 1.03668 -0.00369 -0.01840 -0.00550 -0.02401 1.01267 D8 -1.04527 0.00389 0.02128 -0.00431 0.01708 -1.02819 D9 3.13629 -0.00001 0.00127 -0.00548 -0.00421 3.13207 D10 -1.65881 -0.00392 0.32491 -0.14474 0.18007 -1.47874 D11 1.47878 -0.00412 0.31806 -0.14529 0.17268 1.65146 D12 0.35574 0.00185 0.35673 -0.14394 0.21283 0.56857 D13 -2.78985 0.00165 0.34989 -0.14449 0.20544 -2.58441 D14 2.49683 -0.00079 0.33847 -0.14223 0.19629 2.69312 D15 -0.64877 -0.00098 0.33163 -0.14278 0.18890 -0.45986 D16 -3.10878 -0.00010 -0.01492 0.00759 -0.00731 -3.11609 D17 0.03149 -0.00002 -0.01328 0.00852 -0.00475 0.02674 D18 -0.97569 -0.00249 -0.03016 0.00714 -0.02306 -0.99875 D19 2.16458 -0.00241 -0.02852 0.00807 -0.02049 2.14408 D20 1.03930 0.00265 0.00128 0.00743 0.00875 1.04804 D21 -2.10362 0.00272 0.00292 0.00836 0.01131 -2.09231 D22 3.13928 0.00016 0.00289 0.00086 0.00376 -3.14014 D23 -0.00186 0.00012 0.00256 0.00043 0.00299 0.00113 D24 -0.00098 0.00009 0.00123 -0.00007 0.00116 0.00018 D25 3.14106 0.00005 0.00090 -0.00050 0.00039 3.14145 D26 3.12758 -0.00018 -0.00339 -0.00213 -0.00551 3.12207 D27 -0.01730 -0.00018 -0.00207 -0.00366 -0.00573 -0.02303 D28 -0.00996 0.00003 0.00376 -0.00156 0.00220 -0.00777 D29 3.12833 0.00003 0.00508 -0.00309 0.00199 3.13032 Item Value Threshold Converged? Maximum Force 0.051354 0.000450 NO RMS Force 0.012023 0.000300 NO Maximum Displacement 0.379388 0.001800 NO RMS Displacement 0.110829 0.001200 NO Predicted change in Energy=-9.037231D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.654463 -0.423229 -0.010258 2 1 0 0.605502 -0.975853 -0.945146 3 1 0 0.724576 -1.150656 0.791812 4 6 0 -0.639934 0.403978 0.156459 5 1 0 -0.704220 1.132298 -0.646405 6 1 0 -0.592021 0.957432 1.089137 7 6 0 -1.880689 -0.468109 0.146292 8 6 0 -3.111184 -0.019574 0.242571 9 1 0 -1.714394 -1.528554 0.053517 10 1 0 -3.953915 -0.683709 0.231181 11 1 0 -3.329313 1.028768 0.337059 12 6 0 1.889365 0.449762 -0.013066 13 6 0 3.090424 0.050674 0.337565 14 1 0 1.745962 1.466311 -0.340919 15 1 0 3.935792 0.710514 0.299151 16 1 0 3.279594 -0.950039 0.680518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087109 0.000000 3 H 1.085073 1.749788 0.000000 4 C 1.545163 2.160689 2.163896 0.000000 5 H 2.161103 2.499784 3.053163 1.085898 0.000000 6 H 2.160698 3.051223 2.503171 1.085585 1.747935 7 C 2.540378 2.762279 2.769471 1.516612 2.138633 8 C 3.795650 4.017324 4.036591 2.508762 2.812572 9 H 2.614823 2.585483 2.576133 2.213536 2.930952 10 H 4.622044 4.717772 4.735042 3.488712 3.824729 11 H 4.254339 4.598404 4.625009 2.766900 2.805180 12 C 1.512318 2.132945 2.136797 2.535388 2.755660 13 C 2.505887 2.978916 2.691982 3.751426 4.066624 14 H 2.207049 2.762228 3.028997 2.658654 2.491642 15 H 3.485430 3.934837 3.744139 4.588202 4.754123 16 H 2.765142 3.129571 2.565297 4.179797 4.686964 6 7 8 9 10 6 H 0.000000 7 C 2.140511 0.000000 8 C 2.831501 1.313229 0.000000 9 H 2.917594 1.077407 2.064893 0.000000 10 H 3.838197 2.086134 1.073033 2.400163 0.000000 11 H 2.839626 2.091780 1.074956 3.037805 1.825901 12 C 2.762220 3.883451 5.029028 4.111600 5.957209 13 C 3.866196 5.001768 6.202733 5.065661 7.083314 14 H 2.787505 4.139076 5.112747 4.593350 6.118699 15 H 4.602840 5.936663 7.084920 6.082628 8.012237 16 H 4.335299 5.210199 6.472990 5.066332 7.252343 11 12 13 14 15 11 H 0.000000 12 C 5.262361 0.000000 13 C 6.493819 1.313299 0.000000 14 H 5.139019 1.077694 2.066869 0.000000 15 H 7.272171 2.086464 1.073085 2.403388 0.000000 16 H 6.907336 2.091229 1.074630 3.038768 1.825781 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 0.633671 0.446587 0.172854 2 1 0 0.559652 0.959583 1.128449 3 1 0 0.668483 1.207091 -0.600323 4 6 0 -0.620377 -0.433763 -0.026841 5 1 0 -0.649326 -1.194915 0.747100 6 1 0 -0.547364 -0.947723 -0.980261 7 6 0 -1.900936 0.377671 0.016214 8 6 0 -3.108968 -0.124429 -0.098348 9 1 0 -1.784829 1.440390 0.150207 10 1 0 -3.982122 0.498201 -0.061838 11 1 0 -3.277426 -1.177450 -0.233623 12 6 0 1.908441 -0.366530 0.142725 13 6 0 3.088928 0.102169 -0.191227 14 1 0 1.813573 -1.400676 0.430765 15 1 0 3.964567 -0.517984 -0.177803 16 1 0 3.230243 1.123257 -0.494934 --------------------------------------------------------------------- Rotational constants (GHZ): 20.0743230 1.2857311 1.2372759 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5491386960 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.686643935 A.U. after 13 cycles Convg = 0.1947D-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 -0.000576159 0.001046189 0.000418977 2 1 -0.001226272 0.000772247 -0.000439751 3 1 -0.000223439 -0.000383243 -0.000329280 4 6 0.000738711 -0.001044902 0.000350018 5 1 0.000531453 -0.000147580 -0.000181460 6 1 0.000672878 -0.000249353 0.000124776 7 6 0.001641311 -0.002782266 -0.000276829 8 6 -0.003124499 0.001011259 0.000195500 9 1 0.000215696 0.000626772 0.000082665 10 1 -0.000447064 0.000261893 0.000041121 11 1 -0.000348264 0.000125588 0.000009382 12 6 -0.001614067 0.002527400 -0.000978077 13 6 0.002878984 -0.000368848 0.001967386 14 1 0.000129343 -0.000989177 -0.001180479 15 1 0.000427118 -0.000262482 0.000111322 16 1 0.000324271 -0.000143495 0.000084730 ------------------------------------------------------------------- Cartesian Forces: Max 0.003124499 RMS 0.001061121 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004168652 RMS 0.000936015 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 8 7 9 DE= -8.62D-04 DEPred=-9.04D-04 R= 9.54D-01 SS= 1.41D+00 RLast= 4.96D-01 DXNew= 4.2426D-01 1.4874D+00 Trust test= 9.54D-01 RLast= 4.96D-01 DXMaxT set to 4.24D-01 ITU= 1 -1 0 0 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00023 0.00237 0.00237 0.01407 0.01412 Eigenvalues --- 0.03035 0.03069 0.03069 0.03070 0.03988 Eigenvalues --- 0.03997 0.04989 0.05316 0.09090 0.09158 Eigenvalues --- 0.12711 0.12720 0.15397 0.15961 0.16000 Eigenvalues --- 0.16000 0.16057 0.16140 0.20280 0.21957 Eigenvalues --- 0.21998 0.23901 0.28482 0.29475 0.33457 Eigenvalues --- 0.33875 0.33875 0.33876 0.34042 0.36005 Eigenvalues --- 0.37209 0.37229 0.37230 0.37272 0.43354 Eigenvalues --- 0.60481 1.66546 RFO step: Lambda=-7.64883519D-04 EMin= 2.25182998D-04 Quartic linear search produced a step of 1.27081. Iteration 1 RMS(Cart)= 0.09483273 RMS(Int)= 0.08281762 Iteration 2 RMS(Cart)= 0.09641538 RMS(Int)= 0.02377359 Iteration 3 RMS(Cart)= 0.03814167 RMS(Int)= 0.00074031 Iteration 4 RMS(Cart)= 0.00100391 RMS(Int)= 0.00005831 Iteration 5 RMS(Cart)= 0.00000050 RMS(Int)= 0.00005830 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05434 0.00004 0.00142 0.00142 0.00283 2.05717 R2 2.05049 0.00000 -0.00035 -0.00041 -0.00076 2.04973 R3 2.91994 -0.00104 0.00676 0.00013 0.00689 2.92682 R4 2.85787 0.00219 -0.02739 -0.01256 -0.03994 2.81792 R5 2.05205 0.00000 -0.00005 0.00010 0.00004 2.05209 R6 2.05146 0.00001 -0.00051 -0.00027 -0.00078 2.05068 R7 2.86598 0.00212 -0.01739 -0.00571 -0.02309 2.84289 R8 2.48164 0.00417 -0.01283 -0.00236 -0.01519 2.46645 R9 2.03600 -0.00059 0.00415 0.00037 0.00452 2.04053 R10 2.02774 0.00019 -0.00119 -0.00029 -0.00148 2.02626 R11 2.03137 0.00019 -0.00104 -0.00023 -0.00127 2.03010 R12 2.48178 0.00413 -0.01267 -0.00228 -0.01494 2.46683 R13 2.03655 -0.00059 0.00483 0.00074 0.00556 2.04211 R14 2.02784 0.00017 -0.00107 -0.00027 -0.00134 2.02649 R15 2.03076 0.00022 -0.00180 -0.00066 -0.00246 2.02829 A1 1.87319 0.00039 -0.00051 0.00089 0.00017 1.87335 A2 1.90414 -0.00096 0.00996 -0.00067 0.00909 1.91322 A3 1.90564 0.00006 -0.00694 -0.00136 -0.00824 1.89740 A4 1.91057 -0.00083 0.01243 0.00253 0.01487 1.92544 A5 1.91304 -0.00009 -0.00178 0.00076 -0.00090 1.91213 A6 1.95542 0.00138 -0.01256 -0.00205 -0.01458 1.94084 A7 1.90592 -0.00080 0.00912 0.00082 0.00987 1.91579 A8 1.90568 -0.00090 0.00944 -0.00006 0.00933 1.91501 A9 1.95711 0.00142 -0.01047 -0.00123 -0.01167 1.94544 A10 1.87118 0.00040 -0.00297 0.00002 -0.00308 1.86810 A11 1.90952 -0.00011 -0.00281 -0.00037 -0.00313 1.90639 A12 1.91243 -0.00006 -0.00189 0.00087 -0.00096 1.91147 A13 2.17691 0.00003 0.00521 0.00149 0.00670 2.18361 A14 2.02670 -0.00033 0.00295 -0.00016 0.00279 2.02949 A15 2.07957 0.00030 -0.00816 -0.00133 -0.00949 2.07008 A16 2.12201 0.00044 -0.00725 -0.00150 -0.00875 2.11326 A17 2.12901 0.00010 -0.00090 0.00001 -0.00089 2.12812 A18 2.03217 -0.00054 0.00815 0.00149 0.00964 2.04180 A19 2.17835 0.00021 0.00702 0.00353 0.01055 2.18890 A20 2.02240 -0.00034 -0.00234 -0.00342 -0.00577 2.01664 A21 2.08238 0.00013 -0.00467 -0.00018 -0.00486 2.07752 A22 2.12239 0.00045 -0.00676 -0.00114 -0.00790 2.11449 A23 2.12842 0.00007 -0.00164 -0.00063 -0.00227 2.12616 A24 2.03236 -0.00052 0.00839 0.00177 0.01016 2.04253 D1 -1.09953 -0.00053 0.00692 0.00137 0.00844 -1.09109 D2 -3.14038 -0.00005 0.00010 0.00091 0.00105 -3.13933 D3 1.01988 -0.00030 0.00281 0.00066 0.00357 1.02344 D4 3.13863 0.00003 -0.00505 -0.00076 -0.00585 3.13278 D5 1.09777 0.00050 -0.01186 -0.00122 -0.01324 1.08454 D6 -1.02515 0.00026 -0.00915 -0.00147 -0.01072 -1.03587 D7 1.01267 -0.00020 -0.00313 -0.00212 -0.00519 1.00747 D8 -1.02819 0.00027 -0.00995 -0.00258 -0.01258 -1.04076 D9 3.13207 0.00003 -0.00724 -0.00283 -0.01006 3.12201 D10 -1.47874 -0.00103 -0.25447 -0.21945 -0.47386 -1.95260 D11 1.65146 -0.00109 -0.25369 -0.22643 -0.48005 1.17141 D12 0.56857 -0.00058 -0.26018 -0.21872 -0.47892 0.08965 D13 -2.58441 -0.00064 -0.25939 -0.22570 -0.48511 -3.06952 D14 2.69312 -0.00077 -0.25404 -0.21635 -0.47044 2.22268 D15 -0.45986 -0.00082 -0.25326 -0.22333 -0.47663 -0.93650 D16 -3.11609 0.00002 0.01290 0.01171 0.02460 -3.09149 D17 0.02674 0.00001 0.01371 0.01141 0.02512 0.05186 D18 -0.99875 -0.00014 0.01556 0.01169 0.02727 -0.97148 D19 2.14408 -0.00015 0.01638 0.01139 0.02779 2.17187 D20 1.04804 0.00025 0.00921 0.01200 0.02119 1.06924 D21 -2.09231 0.00024 0.01003 0.01170 0.02171 -2.07060 D22 -3.14014 -0.00001 0.00048 -0.00011 0.00037 -3.13978 D23 0.00113 0.00001 -0.00001 0.00035 0.00034 0.00147 D24 0.00018 0.00000 -0.00036 0.00020 -0.00015 0.00002 D25 3.14145 0.00002 -0.00084 0.00065 -0.00018 3.14127 D26 3.12207 -0.00007 -0.00197 -0.00911 -0.01108 3.11099 D27 -0.02303 -0.00001 -0.00420 -0.00835 -0.01255 -0.03558 D28 -0.00777 -0.00001 -0.00280 -0.00189 -0.00469 -0.01246 D29 3.13032 0.00005 -0.00503 -0.00113 -0.00616 3.12416 Item Value Threshold Converged? Maximum Force 0.004169 0.000450 NO RMS Force 0.000936 0.000300 NO Maximum Displacement 0.896072 0.001800 NO RMS Displacement 0.225624 0.001200 NO Predicted change in Energy=-1.788838D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.655178 -0.458861 -0.167452 2 1 0 0.539990 -0.906776 -1.152932 3 1 0 0.767750 -1.269204 0.544713 4 6 0 -0.599530 0.383876 0.170641 5 1 0 -0.698581 1.197238 -0.541999 6 1 0 -0.485457 0.833065 1.151874 7 6 0 -1.848947 -0.453624 0.143390 8 6 0 -3.058844 -0.003385 0.335632 9 1 0 -1.714100 -1.507326 -0.050257 10 1 0 -3.905610 -0.660398 0.303363 11 1 0 -3.254300 1.034439 0.532617 12 6 0 1.886462 0.382301 -0.165219 13 6 0 2.976141 0.126487 0.506499 14 1 0 1.851198 1.261671 -0.792309 15 1 0 3.834144 0.765922 0.436208 16 1 0 3.054512 -0.725409 1.154699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088607 0.000000 3 H 1.084670 1.750779 0.000000 4 C 1.548807 2.171666 2.177626 0.000000 5 H 2.171546 2.516778 3.068290 1.085921 0.000000 6 H 2.170424 3.064428 2.521648 1.085174 1.745637 7 C 2.523350 2.755507 2.770078 1.504391 2.125663 8 C 3.775515 3.997943 4.035943 2.495079 2.789726 9 H 2.593548 2.580208 2.563254 2.206288 2.930487 10 H 4.589452 4.684534 4.719023 3.469623 3.801379 11 H 4.243118 4.583233 4.635062 2.757183 2.777229 12 C 1.491180 2.109569 2.117308 2.508578 2.736519 13 C 2.486707 3.123487 2.612739 3.600621 3.968556 14 H 2.186582 2.559585 3.060526 2.775584 2.562846 15 H 3.459815 4.021782 3.681886 4.458021 4.657093 16 H 2.752442 3.417730 2.428390 3.943464 4.545444 6 7 8 9 10 6 H 0.000000 7 C 2.128783 0.000000 8 C 2.826345 1.305190 0.000000 9 H 2.903810 1.079801 2.054041 0.000000 10 H 3.827251 2.073212 1.072250 2.375931 0.000000 11 H 2.844384 2.083469 1.074283 3.028617 1.830091 12 C 2.750259 3.840221 4.985545 4.067918 5.903803 13 C 3.591437 4.873382 6.038800 4.997767 6.929570 14 H 3.069773 4.184357 5.194336 4.574859 6.167307 15 H 4.378999 5.819842 6.936514 6.015589 7.871202 16 H 3.867846 5.014033 6.210098 4.980259 7.012296 11 12 13 14 15 11 H 0.000000 12 C 5.228737 0.000000 13 C 6.296304 1.305391 0.000000 14 H 5.279504 1.080637 2.059379 0.000000 15 H 7.094182 2.074209 1.072375 2.384763 0.000000 16 H 6.579146 2.081717 1.073327 3.031055 1.829787 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 0.630707 0.496453 0.295720 2 1 0 0.498117 0.956585 1.273352 3 1 0 0.695217 1.297706 -0.432524 4 6 0 -0.579336 -0.418348 -0.016915 5 1 0 -0.630180 -1.221886 0.711759 6 1 0 -0.447763 -0.879729 -0.990270 7 6 0 -1.871516 0.351738 0.003778 8 6 0 -3.056843 -0.165984 -0.170823 9 1 0 -1.791917 1.414680 0.176370 10 1 0 -3.937279 0.445464 -0.144700 11 1 0 -3.197833 -1.216369 -0.346601 12 6 0 1.905138 -0.277772 0.300245 13 6 0 2.975230 0.022707 -0.384343 14 1 0 1.920962 -1.145468 0.944163 15 1 0 3.866611 -0.568607 -0.308347 16 1 0 3.003783 0.864861 -1.049168 --------------------------------------------------------------------- Rotational constants (GHZ): 17.6256320 1.3266271 1.2959057 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0727924589 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.687700946 A.U. after 12 cycles Convg = 0.9904D-08 -V/T = 2.0012 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 -0.003564217 0.000331068 0.000608320 2 1 -0.003072794 0.000994212 0.000662998 3 1 -0.002295565 -0.000009296 0.000724452 4 6 0.002860670 -0.001365637 -0.000737858 5 1 0.002116516 -0.000254013 -0.000561074 6 1 0.002623293 -0.000823711 0.000035876 7 6 0.005034590 -0.011920264 -0.002572091 8 6 -0.012327983 0.004127222 0.001789167 9 1 0.000852197 0.002096797 0.000409819 10 1 -0.001911049 0.001056598 0.000422603 11 1 -0.001399001 0.000498161 0.000140920 12 6 -0.001944430 0.009737642 -0.010700832 13 6 0.010536243 -0.000954836 0.007378847 14 1 -0.000386393 -0.002233341 0.000339451 15 1 0.001354987 -0.000284946 0.001909074 16 1 0.001522936 -0.000995657 0.000150328 ------------------------------------------------------------------- Cartesian Forces: Max 0.012327983 RMS 0.004095788 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.016802865 RMS 0.003749404 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 9 10 DE= -1.06D-03 DEPred=-1.79D-03 R= 5.91D-01 SS= 1.41D+00 RLast= 1.17D+00 DXNew= 7.1352D-01 3.5206D+00 Trust test= 5.91D-01 RLast= 1.17D+00 DXMaxT set to 7.14D-01 ITU= 1 1 -1 0 0 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00147 0.00237 0.00242 0.01398 0.01454 Eigenvalues --- 0.03067 0.03069 0.03069 0.03136 0.04043 Eigenvalues --- 0.04072 0.04987 0.05296 0.09029 0.09081 Eigenvalues --- 0.12626 0.12657 0.15405 0.15964 0.16000 Eigenvalues --- 0.16000 0.16058 0.16143 0.20310 0.21962 Eigenvalues --- 0.21999 0.23920 0.28466 0.29435 0.33474 Eigenvalues --- 0.33875 0.33875 0.33876 0.34039 0.36017 Eigenvalues --- 0.37220 0.37228 0.37232 0.37288 0.43534 Eigenvalues --- 0.60481 1.71587 RFO step: Lambda=-6.75597213D-04 EMin= 1.46901358D-03 Quartic linear search produced a step of -0.12629. Iteration 1 RMS(Cart)= 0.01833899 RMS(Int)= 0.00016625 Iteration 2 RMS(Cart)= 0.00031912 RMS(Int)= 0.00003950 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00003950 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05717 -0.00068 -0.00036 -0.00101 -0.00136 2.05581 R2 2.04973 0.00024 0.00010 0.00060 0.00070 2.05043 R3 2.92682 -0.00207 -0.00087 0.00034 -0.00053 2.92629 R4 2.81792 0.01212 0.00504 0.00367 0.00871 2.82663 R5 2.05209 -0.00002 -0.00001 -0.00005 -0.00006 2.05203 R6 2.05068 -0.00003 0.00010 -0.00038 -0.00028 2.05040 R7 2.84289 0.01040 0.00292 0.00565 0.00856 2.85145 R8 2.46645 0.01680 0.00192 0.00386 0.00578 2.47223 R9 2.04053 -0.00201 -0.00057 -0.00105 -0.00162 2.03891 R10 2.02626 0.00085 0.00019 0.00035 0.00054 2.02679 R11 2.03010 0.00076 0.00016 0.00028 0.00045 2.03055 R12 2.46683 0.01649 0.00189 0.00367 0.00556 2.47239 R13 2.04211 -0.00200 -0.00070 -0.00079 -0.00150 2.04061 R14 2.02649 0.00079 0.00017 0.00031 0.00048 2.02697 R15 2.02829 0.00099 0.00031 0.00033 0.00064 2.02894 A1 1.87335 0.00120 -0.00002 0.00263 0.00261 1.87596 A2 1.91322 -0.00310 -0.00115 -0.00213 -0.00327 1.90996 A3 1.89740 0.00056 0.00104 0.00137 0.00241 1.89980 A4 1.92544 -0.00292 -0.00188 -0.00176 -0.00364 1.92180 A5 1.91213 0.00023 0.00011 0.00247 0.00257 1.91470 A6 1.94084 0.00397 0.00184 -0.00235 -0.00051 1.94034 A7 1.91579 -0.00291 -0.00125 -0.00117 -0.00242 1.91336 A8 1.91501 -0.00343 -0.00118 -0.00431 -0.00548 1.90952 A9 1.94544 0.00529 0.00147 0.00293 0.00440 1.94985 A10 1.86810 0.00136 0.00039 0.00062 0.00101 1.86911 A11 1.90639 -0.00035 0.00039 0.00102 0.00141 1.90781 A12 1.91147 -0.00011 0.00012 0.00083 0.00095 1.91242 A13 2.18361 -0.00006 -0.00085 -0.00125 -0.00210 2.18151 A14 2.02949 -0.00110 -0.00035 -0.00092 -0.00127 2.02822 A15 2.07008 0.00116 0.00120 0.00217 0.00337 2.07345 A16 2.11326 0.00191 0.00110 0.00217 0.00328 2.11654 A17 2.12812 0.00034 0.00011 0.00002 0.00014 2.12826 A18 2.04180 -0.00225 -0.00122 -0.00220 -0.00341 2.03839 A19 2.18890 -0.00007 -0.00133 -0.00092 -0.00244 2.18646 A20 2.01664 -0.00076 0.00073 -0.00205 -0.00150 2.01514 A21 2.07752 0.00084 0.00061 0.00349 0.00392 2.08144 A22 2.11449 0.00197 0.00100 0.00259 0.00359 2.11808 A23 2.12616 0.00023 0.00029 -0.00068 -0.00039 2.12576 A24 2.04253 -0.00220 -0.00128 -0.00191 -0.00320 2.03933 D1 -1.09109 -0.00221 -0.00107 -0.01435 -0.01542 -1.10651 D2 -3.13933 -0.00012 -0.00013 -0.01187 -0.01202 3.13184 D3 1.02344 -0.00115 -0.00045 -0.01193 -0.01238 1.01106 D4 3.13278 -0.00004 0.00074 -0.01521 -0.01446 3.11831 D5 1.08454 0.00204 0.00167 -0.01273 -0.01106 1.07348 D6 -1.03587 0.00102 0.00135 -0.01279 -0.01142 -1.04730 D7 1.00747 -0.00102 0.00066 -0.01554 -0.01488 0.99259 D8 -1.04076 0.00107 0.00159 -0.01306 -0.01148 -1.05224 D9 3.12201 0.00004 0.00127 -0.01312 -0.01185 3.11017 D10 -1.95260 -0.00162 0.05984 -0.10419 -0.04433 -1.99693 D11 1.17141 -0.00110 0.06062 -0.06895 -0.00836 1.16305 D12 0.08965 0.00027 0.06048 -0.09886 -0.03836 0.05130 D13 -3.06952 0.00079 0.06126 -0.06363 -0.00238 -3.07191 D14 2.22268 -0.00061 0.05941 -0.10097 -0.04153 2.18115 D15 -0.93650 -0.00009 0.06019 -0.06573 -0.00556 -0.94205 D16 -3.09149 -0.00006 -0.00311 0.02262 0.01951 -3.07197 D17 0.05186 -0.00004 -0.00317 0.02397 0.02079 0.07266 D18 -0.97148 -0.00052 -0.00344 0.02374 0.02030 -0.95118 D19 2.17187 -0.00050 -0.00351 0.02509 0.02158 2.19345 D20 1.06924 0.00085 -0.00268 0.02555 0.02288 1.09211 D21 -2.07060 0.00087 -0.00274 0.02690 0.02416 -2.04644 D22 -3.13978 0.00006 -0.00005 0.00159 0.00155 -3.13823 D23 0.00147 0.00008 -0.00004 0.00143 0.00139 0.00286 D24 0.00002 0.00004 0.00002 0.00021 0.00023 0.00025 D25 3.14127 0.00005 0.00002 0.00005 0.00007 3.14134 D26 3.11099 0.00098 0.00140 0.03890 0.04033 -3.13187 D27 -0.03558 0.00108 0.00159 0.03931 0.04092 0.00534 D28 -0.01246 0.00046 0.00059 0.00259 0.00315 -0.00931 D29 3.12416 0.00056 0.00078 0.00300 0.00374 3.12790 Item Value Threshold Converged? Maximum Force 0.016803 0.000450 NO RMS Force 0.003749 0.000300 NO Maximum Displacement 0.052827 0.001800 NO RMS Displacement 0.018447 0.001200 NO Predicted change in Energy=-3.621402D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.657381 -0.468461 -0.176718 2 1 0 0.528001 -0.911828 -1.161696 3 1 0 0.774585 -1.280409 0.533431 4 6 0 -0.593439 0.372723 0.177955 5 1 0 -0.689903 1.196355 -0.523103 6 1 0 -0.468214 0.806680 1.164507 7 6 0 -1.852375 -0.458537 0.147425 8 6 0 -3.061844 0.004595 0.332372 9 1 0 -1.722628 -1.513111 -0.040081 10 1 0 -3.916620 -0.642465 0.300744 11 1 0 -3.249049 1.045380 0.522927 12 6 0 1.891832 0.376196 -0.185283 13 6 0 2.974308 0.139252 0.510298 14 1 0 1.849508 1.253705 -0.813178 15 1 0 3.822688 0.793876 0.462889 16 1 0 3.055777 -0.713937 1.156977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087886 0.000000 3 H 1.085039 1.752173 0.000000 4 C 1.548526 2.168494 2.175018 0.000000 5 H 2.169509 2.517048 3.065184 1.085890 0.000000 6 H 2.166064 3.058911 2.509731 1.085027 1.746145 7 C 2.530621 2.754172 2.779460 1.508922 2.130637 8 C 3.783594 3.994879 4.050907 2.500477 2.788948 9 H 2.602769 2.585517 2.572769 2.208841 2.939564 10 H 4.602144 4.686784 4.740097 3.476954 3.804166 11 H 4.247518 4.575448 4.647477 2.761111 2.768790 12 C 1.495790 2.114810 2.123472 2.511679 2.729861 13 C 2.491878 3.144002 2.618158 3.590791 3.951181 14 H 2.189088 2.560738 3.064401 2.779652 2.556569 15 H 3.467242 4.050144 3.687624 4.445305 4.636556 16 H 2.755233 3.435849 2.431777 3.931424 4.527914 6 7 8 9 10 6 H 0.000000 7 C 2.133338 0.000000 8 C 2.839490 1.308247 0.000000 9 H 2.899312 1.078943 2.058069 0.000000 10 H 3.838959 2.078086 1.072533 2.384908 0.000000 11 H 2.863851 2.086496 1.074519 3.031965 1.828615 12 C 2.752648 3.850528 4.994493 4.081040 5.917094 13 C 3.567129 4.877079 6.040275 5.009434 6.938291 14 H 3.079433 4.190283 5.195569 4.584006 6.171265 15 H 4.347905 5.820172 6.930857 6.027081 7.873135 16 H 3.838078 5.017408 6.214624 4.990469 7.025138 11 12 13 14 15 11 H 0.000000 12 C 5.232402 0.000000 13 C 6.288990 1.308330 0.000000 14 H 5.274833 1.079845 2.063679 0.000000 15 H 7.076463 2.079132 1.072628 2.394416 0.000000 16 H 6.576325 2.084423 1.073667 3.034503 1.828500 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 0.631711 0.509875 0.295201 2 1 0 0.485454 0.978610 1.265970 3 1 0 0.699671 1.302530 -0.442626 4 6 0 -0.574124 -0.409083 -0.020098 5 1 0 -0.620805 -1.212585 0.708849 6 1 0 -0.432537 -0.868704 -0.992716 7 6 0 -1.876045 0.353576 -0.006082 8 6 0 -3.059893 -0.180135 -0.164722 9 1 0 -1.802363 1.419343 0.145014 10 1 0 -3.948261 0.420547 -0.147068 11 1 0 -3.191717 -1.235345 -0.318814 12 6 0 1.910188 -0.266155 0.320922 13 6 0 2.973265 0.005250 -0.391774 14 1 0 1.919970 -1.122973 0.978063 15 1 0 3.856217 -0.600660 -0.330130 16 1 0 3.003756 0.839274 -1.067226 --------------------------------------------------------------------- Rotational constants (GHZ): 17.4227776 1.3241880 1.2942637 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.7918764193 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.688275504 A.U. after 10 cycles Convg = 0.9170D-08 -V/T = 2.0014 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 -0.002005186 -0.000304752 -0.000648186 2 1 -0.002714438 0.000487721 0.000358599 3 1 -0.001677482 0.000174689 0.000279912 4 6 0.001919560 -0.001252191 -0.000516560 5 1 0.001553014 -0.000257009 -0.000386923 6 1 0.001996980 -0.000606619 0.000109146 7 6 0.003611698 -0.008664173 -0.001738383 8 6 -0.008671311 0.003085021 0.001135934 9 1 0.000639877 0.001537682 0.000391782 10 1 -0.001357829 0.000768099 0.000301849 11 1 -0.001031131 0.000381877 0.000058590 12 6 -0.002128662 0.008421463 -0.005667125 13 6 0.007590481 -0.000739221 0.005052319 14 1 0.000064354 -0.002013992 -0.000057955 15 1 0.001249478 -0.000623694 0.000781301 16 1 0.000960596 -0.000394901 0.000545700 ------------------------------------------------------------------- Cartesian Forces: Max 0.008671311 RMS 0.002925326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.011935940 RMS 0.002700601 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 11 DE= -5.75D-04 DEPred=-3.62D-04 R= 1.59D+00 SS= 1.41D+00 RLast= 1.15D-01 DXNew= 1.2000D+00 3.4594D-01 Trust test= 1.59D+00 RLast= 1.15D-01 DXMaxT set to 7.14D-01 ITU= 1 1 1 -1 0 0 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00126 0.00230 0.00242 0.01402 0.01803 Eigenvalues --- 0.03032 0.03068 0.03069 0.03712 0.04016 Eigenvalues --- 0.04278 0.05000 0.05330 0.08824 0.09052 Eigenvalues --- 0.12641 0.12698 0.14616 0.15854 0.15999 Eigenvalues --- 0.16000 0.16017 0.16136 0.19657 0.21766 Eigenvalues --- 0.22003 0.23692 0.28491 0.29202 0.33250 Eigenvalues --- 0.33874 0.33875 0.33877 0.33901 0.35826 Eigenvalues --- 0.36964 0.37225 0.37229 0.37307 0.39100 Eigenvalues --- 0.60483 0.73013 RFO step: Lambda=-8.98548058D-04 EMin= 1.26144457D-03 Quartic linear search produced a step of 1.45650. Iteration 1 RMS(Cart)= 0.07026977 RMS(Int)= 0.00172907 Iteration 2 RMS(Cart)= 0.00263915 RMS(Int)= 0.00007269 Iteration 3 RMS(Cart)= 0.00000222 RMS(Int)= 0.00007267 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007267 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05581 -0.00020 -0.00199 -0.00018 -0.00217 2.05364 R2 2.05043 -0.00013 0.00102 -0.00087 0.00014 2.05057 R3 2.92629 -0.00179 -0.00077 -0.00102 -0.00179 2.92450 R4 2.82663 0.00901 0.01269 0.01103 0.02371 2.85035 R5 2.05203 -0.00008 -0.00009 -0.00056 -0.00065 2.05139 R6 2.05040 0.00009 -0.00040 0.00010 -0.00030 2.05011 R7 2.85145 0.00727 0.01247 0.00867 0.02114 2.87259 R8 2.47223 0.01194 0.00841 0.00618 0.01460 2.48683 R9 2.03891 -0.00149 -0.00236 -0.00206 -0.00442 2.03448 R10 2.02679 0.00061 0.00078 0.00073 0.00151 2.02830 R11 2.03055 0.00056 0.00065 0.00058 0.00123 2.03178 R12 2.47239 0.01182 0.00809 0.00625 0.01434 2.48673 R13 2.04061 -0.00161 -0.00218 -0.00254 -0.00472 2.03589 R14 2.02697 0.00057 0.00070 0.00070 0.00140 2.02837 R15 2.02894 0.00072 0.00094 0.00069 0.00163 2.03057 A1 1.87596 0.00081 0.00380 0.00192 0.00552 1.88148 A2 1.90996 -0.00247 -0.00476 -0.00573 -0.01048 1.89948 A3 1.89980 0.00084 0.00350 0.01569 0.01916 1.91897 A4 1.92180 -0.00212 -0.00530 -0.00777 -0.01310 1.90871 A5 1.91470 0.00009 0.00374 0.00059 0.00422 1.91892 A6 1.94034 0.00280 -0.00074 -0.00424 -0.00497 1.93537 A7 1.91336 -0.00219 -0.00353 -0.00429 -0.00790 1.90546 A8 1.90952 -0.00248 -0.00799 -0.00732 -0.01535 1.89417 A9 1.94985 0.00378 0.00641 0.00452 0.01097 1.96081 A10 1.86911 0.00099 0.00147 0.00174 0.00307 1.87219 A11 1.90781 -0.00019 0.00206 0.00269 0.00477 1.91258 A12 1.91242 -0.00004 0.00139 0.00256 0.00401 1.91643 A13 2.18151 -0.00011 -0.00306 -0.00295 -0.00601 2.17550 A14 2.02822 -0.00077 -0.00185 -0.00133 -0.00318 2.02504 A15 2.07345 0.00088 0.00491 0.00427 0.00918 2.08263 A16 2.11654 0.00134 0.00477 0.00338 0.00815 2.12469 A17 2.12826 0.00029 0.00020 0.00064 0.00084 2.12910 A18 2.03839 -0.00163 -0.00497 -0.00402 -0.00899 2.02940 A19 2.18646 0.00001 -0.00355 -0.00160 -0.00541 2.18105 A20 2.01514 -0.00045 -0.00218 -0.00116 -0.00361 2.01153 A21 2.08144 0.00044 0.00571 0.00362 0.00906 2.09050 A22 2.11808 0.00138 0.00523 0.00397 0.00915 2.12723 A23 2.12576 0.00024 -0.00057 0.00009 -0.00053 2.12524 A24 2.03933 -0.00162 -0.00465 -0.00400 -0.00870 2.03063 D1 -1.10651 -0.00174 -0.02246 -0.00816 -0.03055 -1.13706 D2 3.13184 -0.00023 -0.01750 -0.00351 -0.02104 3.11079 D3 1.01106 -0.00098 -0.01804 -0.00471 -0.02271 0.98835 D4 3.11831 0.00001 -0.02106 -0.00244 -0.02346 3.09485 D5 1.07348 0.00152 -0.01610 0.00220 -0.01396 1.05952 D6 -1.04730 0.00077 -0.01664 0.00100 -0.01563 -1.06293 D7 0.99259 -0.00054 -0.02168 0.00496 -0.01669 0.97590 D8 -1.05224 0.00097 -0.01672 0.00961 -0.00719 -1.05943 D9 3.11017 0.00023 -0.01725 0.00841 -0.00886 3.10131 D10 -1.99693 -0.00097 -0.06457 -0.07373 -0.13834 -2.13527 D11 1.16305 -0.00134 -0.01217 -0.12879 -0.14106 1.02199 D12 0.05130 0.00055 -0.05586 -0.06198 -0.11775 -0.06645 D13 -3.07191 0.00017 -0.00347 -0.11704 -0.12047 3.09081 D14 2.18115 -0.00020 -0.06049 -0.07419 -0.13466 2.04649 D15 -0.94205 -0.00058 -0.00809 -0.12926 -0.13738 -1.07944 D16 -3.07197 0.00007 0.02842 0.09071 0.11913 -2.95284 D17 0.07266 0.00007 0.03029 0.09179 0.12206 0.19472 D18 -0.95118 -0.00034 0.02957 0.09010 0.11969 -0.83149 D19 2.19345 -0.00034 0.03143 0.09118 0.12262 2.31607 D20 1.09211 0.00073 0.03332 0.09522 0.12854 1.22065 D21 -2.04644 0.00073 0.03519 0.09630 0.13147 -1.91497 D22 -3.13823 0.00005 0.00225 0.00285 0.00511 -3.13312 D23 0.00286 0.00009 0.00202 0.00443 0.00646 0.00931 D24 0.00025 0.00004 0.00034 0.00173 0.00206 0.00231 D25 3.14134 0.00008 0.00011 0.00331 0.00341 -3.13843 D26 -3.13187 -0.00037 0.05874 -0.04435 0.01442 -3.11744 D27 0.00534 -0.00005 0.05960 -0.02582 0.03382 0.03916 D28 -0.00931 0.00001 0.00459 0.01259 0.01713 0.00783 D29 3.12790 0.00032 0.00545 0.03112 0.03653 -3.11875 Item Value Threshold Converged? Maximum Force 0.011936 0.000450 NO RMS Force 0.002701 0.000300 NO Maximum Displacement 0.184136 0.001800 NO RMS Displacement 0.070457 0.001200 NO Predicted change in Energy=-7.987891D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.659662 -0.480882 -0.221693 2 1 0 0.479388 -0.879190 -1.216607 3 1 0 0.792801 -1.320514 0.452669 4 6 0 -0.575817 0.340274 0.219087 5 1 0 -0.678414 1.205472 -0.428462 6 1 0 -0.403654 0.709239 1.224654 7 6 0 -1.856453 -0.477891 0.182927 8 6 0 -3.067238 0.021629 0.310446 9 1 0 -1.735402 -1.539068 0.047562 10 1 0 -3.940666 -0.601692 0.285292 11 1 0 -3.237703 1.074681 0.444652 12 6 0 1.900839 0.376166 -0.227595 13 6 0 2.956490 0.179808 0.533121 14 1 0 1.879830 1.210754 -0.908550 15 1 0 3.806241 0.834924 0.503685 16 1 0 3.020103 -0.653695 1.208278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086739 0.000000 3 H 1.085114 1.754844 0.000000 4 C 1.547577 2.159112 2.164693 0.000000 5 H 2.162636 2.511472 3.053109 1.085547 0.000000 6 H 2.153821 3.043455 2.479388 1.084869 1.747722 7 C 2.548443 2.752433 2.793084 1.520108 2.143662 8 C 3.798089 3.965087 4.089191 2.513376 2.766578 9 H 2.632221 2.634170 2.569764 2.214945 2.979315 10 H 4.629758 4.676493 4.790661 3.494838 3.797049 11 H 4.248912 4.515989 4.688496 2.770536 2.707286 12 C 1.508339 2.138828 2.137576 2.516871 2.716734 13 C 2.506327 3.212329 2.634197 3.549868 3.897327 14 H 2.195954 2.534561 3.072762 2.838927 2.602907 15 H 3.486901 4.118925 3.705312 4.419062 4.595469 16 H 2.765205 3.519396 2.444681 3.859679 4.451343 6 7 8 9 10 6 H 0.000000 7 C 2.145949 0.000000 8 C 2.898839 1.315972 0.000000 9 H 2.866004 1.076602 2.068494 0.000000 10 H 3.887339 2.090395 1.073331 2.407983 0.000000 11 H 2.962058 2.094477 1.075169 3.040768 1.824768 12 C 2.744203 3.874943 5.009689 4.118990 5.944952 13 C 3.471179 4.870280 6.029918 5.020374 6.945713 14 H 3.164865 4.242954 5.231965 4.641721 6.211956 15 H 4.273032 5.821724 6.924125 6.045965 7.882014 16 H 3.685101 4.986286 6.190145 4.974532 7.021889 11 12 13 14 15 11 H 0.000000 12 C 5.229193 0.000000 13 C 6.259126 1.315920 0.000000 14 H 5.295170 1.077347 2.073755 0.000000 15 H 7.048271 2.091838 1.073368 2.417998 0.000000 16 H 6.536861 2.091674 1.074529 3.042590 1.824953 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 0.631405 0.535821 0.322362 2 1 0 0.436248 0.984463 1.292741 3 1 0 0.708891 1.337886 -0.404384 4 6 0 -0.556942 -0.382319 -0.051597 5 1 0 -0.602652 -1.209746 0.649607 6 1 0 -0.371709 -0.802869 -1.034332 7 6 0 -1.883437 0.360069 -0.050791 8 6 0 -3.063543 -0.216538 -0.132381 9 1 0 -1.824313 1.432909 0.016963 10 1 0 -3.972113 0.354890 -0.135395 11 1 0 -3.172464 -1.284106 -0.198884 12 6 0 1.921170 -0.244981 0.366425 13 6 0 2.956888 -0.035185 -0.417742 14 1 0 1.955369 -1.035037 1.098079 15 1 0 3.844166 -0.636256 -0.357989 16 1 0 2.965329 0.756651 -1.144060 --------------------------------------------------------------------- Rotational constants (GHZ): 16.7476523 1.3217993 1.2955850 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.1542046603 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.689174853 A.U. after 11 cycles Convg = 0.4039D-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 -0.000014973 0.000381349 0.000530096 2 1 0.000216037 0.000299147 -0.000136225 3 1 -0.000048833 -0.000012460 -0.000326362 4 6 -0.000973777 -0.000880086 -0.000359124 5 1 -0.000161303 0.000066036 0.000309256 6 1 0.000268715 -0.000282086 0.000342640 7 6 0.000253450 0.000356241 -0.000063521 8 6 -0.000076543 0.000112157 -0.000545847 9 1 0.000118142 -0.000066911 0.000637801 10 1 0.000000025 0.000001448 0.000126579 11 1 -0.000006501 -0.000020421 -0.000119875 12 6 0.000315007 0.000041850 -0.001099752 13 6 0.000324314 -0.000683406 -0.000627594 14 1 0.000069931 0.000267502 0.000673800 15 1 0.000082065 -0.000200185 -0.000256479 16 1 -0.000365755 0.000619827 0.000914606 ------------------------------------------------------------------- Cartesian Forces: Max 0.001099752 RMS 0.000412792 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001620428 RMS 0.000355340 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 10 11 12 DE= -8.99D-04 DEPred=-7.99D-04 R= 1.13D+00 SS= 1.41D+00 RLast= 4.54D-01 DXNew= 1.2000D+00 1.3625D+00 Trust test= 1.13D+00 RLast= 4.54D-01 DXMaxT set to 1.20D+00 ITU= 1 1 1 1 -1 0 0 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00098 0.00207 0.00242 0.01410 0.01838 Eigenvalues --- 0.03061 0.03069 0.03134 0.03946 0.04015 Eigenvalues --- 0.04332 0.05016 0.05388 0.08887 0.09064 Eigenvalues --- 0.12650 0.12743 0.14969 0.15856 0.15999 Eigenvalues --- 0.16000 0.16023 0.16137 0.19493 0.21990 Eigenvalues --- 0.22130 0.24085 0.28437 0.29381 0.33246 Eigenvalues --- 0.33853 0.33875 0.33876 0.33916 0.35839 Eigenvalues --- 0.36831 0.37228 0.37230 0.37333 0.39074 Eigenvalues --- 0.60483 0.77611 RFO step: Lambda=-6.00114369D-04 EMin= 9.83440997D-04 Quartic linear search produced a step of 0.26705. Iteration 1 RMS(Cart)= 0.09100378 RMS(Int)= 0.00471677 Iteration 2 RMS(Cart)= 0.00684364 RMS(Int)= 0.00004409 Iteration 3 RMS(Cart)= 0.00003060 RMS(Int)= 0.00003713 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003713 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05364 -0.00002 -0.00058 -0.00077 -0.00135 2.05229 R2 2.05057 -0.00020 0.00004 -0.00012 -0.00008 2.05048 R3 2.92450 0.00018 -0.00048 0.00117 0.00070 2.92519 R4 2.85035 0.00038 0.00633 0.00302 0.00935 2.85970 R5 2.05139 -0.00012 -0.00017 -0.00035 -0.00053 2.05086 R6 2.05011 0.00026 -0.00008 0.00054 0.00046 2.05056 R7 2.87259 -0.00045 0.00565 0.00163 0.00728 2.87987 R8 2.48683 0.00006 0.00390 0.00267 0.00657 2.49340 R9 2.03448 0.00000 -0.00118 -0.00049 -0.00167 2.03281 R10 2.02830 0.00000 0.00040 0.00024 0.00064 2.02894 R11 2.03178 -0.00003 0.00033 0.00018 0.00050 2.03228 R12 2.48673 0.00009 0.00383 0.00258 0.00641 2.49314 R13 2.03589 -0.00022 -0.00126 -0.00100 -0.00226 2.03363 R14 2.02837 -0.00005 0.00037 0.00006 0.00043 2.02881 R15 2.03057 0.00007 0.00043 0.00054 0.00098 2.03154 A1 1.88148 0.00022 0.00147 0.00040 0.00181 1.88329 A2 1.89948 -0.00030 -0.00280 -0.00217 -0.00497 1.89451 A3 1.91897 -0.00075 0.00512 -0.00503 0.00008 1.91905 A4 1.90871 -0.00045 -0.00350 -0.00092 -0.00444 1.90427 A5 1.91892 -0.00037 0.00113 0.00199 0.00310 1.92201 A6 1.93537 0.00162 -0.00133 0.00555 0.00423 1.93960 A7 1.90546 -0.00012 -0.00211 -0.00094 -0.00308 1.90238 A8 1.89417 -0.00006 -0.00410 -0.00277 -0.00688 1.88729 A9 1.96081 0.00027 0.00293 0.00249 0.00542 1.96624 A10 1.87219 0.00007 0.00082 0.00061 0.00138 1.87356 A11 1.91258 -0.00007 0.00127 0.00035 0.00163 1.91420 A12 1.91643 -0.00011 0.00107 0.00016 0.00126 1.91769 A13 2.17550 0.00004 -0.00160 -0.00112 -0.00273 2.17277 A14 2.02504 -0.00011 -0.00085 -0.00117 -0.00203 2.02301 A15 2.08263 0.00007 0.00245 0.00226 0.00471 2.08734 A16 2.12469 0.00002 0.00218 0.00141 0.00358 2.12827 A17 2.12910 0.00000 0.00022 0.00002 0.00024 2.12934 A18 2.02940 -0.00002 -0.00240 -0.00143 -0.00383 2.02557 A19 2.18105 -0.00038 -0.00145 -0.00329 -0.00488 2.17617 A20 2.01153 0.00054 -0.00096 0.00162 0.00051 2.01204 A21 2.09050 -0.00016 0.00242 0.00123 0.00351 2.09401 A22 2.12723 -0.00012 0.00244 0.00085 0.00323 2.13046 A23 2.12524 0.00019 -0.00014 0.00088 0.00067 2.12591 A24 2.03063 -0.00006 -0.00232 -0.00143 -0.00382 2.02681 D1 -1.13706 0.00001 -0.00816 0.00300 -0.00513 -1.14219 D2 3.11079 0.00002 -0.00562 0.00434 -0.00129 3.10950 D3 0.98835 0.00002 -0.00607 0.00443 -0.00162 0.98673 D4 3.09485 0.00018 -0.00627 0.00428 -0.00197 3.09288 D5 1.05952 0.00018 -0.00373 0.00562 0.00186 1.06138 D6 -1.06293 0.00018 -0.00417 0.00571 0.00154 -1.06139 D7 0.97590 -0.00010 -0.00446 -0.00117 -0.00562 0.97028 D8 -1.05943 -0.00009 -0.00192 0.00016 -0.00178 -1.06122 D9 3.10131 -0.00009 -0.00237 0.00026 -0.00211 3.09919 D10 -2.13527 0.00004 -0.03694 -0.09216 -0.12911 -2.26438 D11 1.02199 0.00011 -0.03767 -0.05970 -0.09740 0.92459 D12 -0.06645 -0.00039 -0.03144 -0.09352 -0.12494 -0.19139 D13 3.09081 -0.00032 -0.03217 -0.06106 -0.09323 2.99758 D14 2.04649 -0.00014 -0.03596 -0.08973 -0.12568 1.92081 D15 -1.07944 -0.00007 -0.03669 -0.05727 -0.09397 -1.17340 D16 -2.95284 0.00042 0.03181 0.17303 0.20485 -2.74799 D17 0.19472 0.00047 0.03260 0.17812 0.21071 0.40544 D18 -0.83149 0.00040 0.03196 0.17374 0.20572 -0.62577 D19 2.31607 0.00045 0.03275 0.17883 0.21158 2.52765 D20 1.22065 0.00038 0.03433 0.17478 0.20911 1.42976 D21 -1.91497 0.00043 0.03511 0.17987 0.21497 -1.70000 D22 -3.13312 0.00013 0.00136 0.00740 0.00877 -3.12435 D23 0.00931 0.00013 0.00172 0.00695 0.00868 0.01800 D24 0.00231 0.00008 0.00055 0.00214 0.00268 0.00500 D25 -3.13843 0.00007 0.00091 0.00169 0.00260 -3.13584 D26 -3.11744 -0.00025 0.00385 0.02301 0.02688 -3.09056 D27 0.03916 -0.00096 0.00903 -0.00250 0.00655 0.04571 D28 0.00783 -0.00032 0.00458 -0.01082 -0.00625 0.00157 D29 -3.11875 -0.00103 0.00976 -0.03633 -0.02659 3.13785 Item Value Threshold Converged? Maximum Force 0.001620 0.000450 NO RMS Force 0.000355 0.000300 NO Maximum Displacement 0.374799 0.001800 NO RMS Displacement 0.094405 0.001200 NO Predicted change in Energy=-4.111093D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.653110 -0.477995 -0.262979 2 1 0 0.421982 -0.805987 -1.272161 3 1 0 0.807236 -1.361466 0.347839 4 6 0 -0.558223 0.313320 0.287137 5 1 0 -0.680413 1.221552 -0.294234 6 1 0 -0.333359 0.609499 1.306538 7 6 0 -1.850335 -0.494072 0.255227 8 6 0 -3.060302 0.032152 0.251871 9 1 0 -1.736141 -1.563670 0.245897 10 1 0 -3.944542 -0.576809 0.244578 11 1 0 -3.219232 1.095773 0.255586 12 6 0 1.903538 0.374299 -0.270624 13 6 0 2.938705 0.195775 0.527589 14 1 0 1.892591 1.200184 -0.960475 15 1 0 3.786396 0.854511 0.517657 16 1 0 2.978996 -0.617054 1.230019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086023 0.000000 3 H 1.085069 1.755385 0.000000 4 C 1.547945 2.155240 2.161729 0.000000 5 H 2.160490 2.506497 3.049154 1.085269 0.000000 6 H 2.149220 3.037076 2.470783 1.085110 1.748578 7 C 2.556566 2.755654 2.797075 1.523960 2.148020 8 C 3.783484 3.892487 4.112084 2.518075 2.716022 9 H 2.673231 2.745192 2.553438 2.216367 3.027171 10 H 4.626638 4.628126 4.817234 3.501614 3.765496 11 H 4.211969 4.382824 4.717942 2.773842 2.600717 12 C 1.513286 2.142699 2.144121 2.524893 2.719411 13 C 2.510560 3.252156 2.645841 3.507156 3.850406 14 H 2.199795 2.506902 3.074367 2.889559 2.657947 15 H 3.493201 4.156920 3.716825 4.384260 4.554807 16 H 2.767333 3.582586 2.459458 3.777108 4.369794 6 7 8 9 10 6 H 0.000000 7 C 2.150428 0.000000 8 C 2.980247 1.319449 0.000000 9 H 2.795608 1.075717 2.073665 0.000000 10 H 3.946610 2.095868 1.073670 2.418870 0.000000 11 H 3.109538 2.097972 1.075435 3.045043 1.823109 12 C 2.747083 3.888720 5.002977 4.155693 5.947275 13 C 3.388854 4.846130 6.007569 5.002918 6.932249 14 H 3.231580 4.284615 5.231179 4.718254 6.219484 15 H 4.201755 5.801748 6.901029 6.034888 7.867061 16 H 3.532985 4.928264 6.152347 4.908880 6.993432 11 12 13 14 15 11 H 0.000000 12 C 5.200019 0.000000 13 C 6.229300 1.319313 0.000000 14 H 5.255516 1.076150 2.077866 0.000000 15 H 7.014678 2.096937 1.073597 2.427110 0.000000 16 H 6.503948 2.095548 1.075045 3.046456 1.823419 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 0.623673 0.514970 0.390012 2 1 0 0.383213 0.836581 1.399067 3 1 0 0.715766 1.401041 -0.229482 4 6 0 -0.541580 -0.355147 -0.140285 5 1 0 -0.600565 -1.264189 0.449607 6 1 0 -0.309468 -0.645488 -1.159740 7 6 0 -1.881236 0.370239 -0.100408 8 6 0 -3.055829 -0.230457 -0.079405 9 1 0 -1.834052 1.444921 -0.100846 10 1 0 -3.976288 0.322147 -0.067106 11 1 0 -3.147973 -1.301918 -0.072902 12 6 0 1.924957 -0.257490 0.390507 13 6 0 2.938407 -0.021571 -0.420571 14 1 0 1.972994 -1.076468 1.086976 15 1 0 3.825685 -0.625984 -0.414844 16 1 0 2.920338 0.786100 -1.129840 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2739208 1.3269821 1.3051839 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.0148037295 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.689829642 A.U. after 11 cycles Convg = 0.6121D-08 -V/T = 2.0020 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 0.000785741 -0.000585072 -0.000878606 2 1 0.000690470 -0.000375424 -0.000224941 3 1 0.000629612 0.000033782 -0.000422283 4 6 -0.002044565 -0.000199691 -0.000648616 5 1 -0.000941528 0.000305861 0.000920365 6 1 -0.000346884 -0.000441100 0.000609106 7 6 -0.000562243 0.004597540 -0.000067791 8 6 0.003615452 -0.001350172 -0.000961690 9 1 -0.000050597 -0.000648533 0.001075888 10 1 0.000546256 -0.000352446 0.000122350 11 1 0.000478721 -0.000319094 -0.000155180 12 6 0.000105035 -0.001112634 0.004197096 13 6 -0.003142886 0.000235579 -0.002138867 14 1 0.000642899 0.000324899 -0.000228006 15 1 -0.000033809 -0.000333653 -0.001039268 16 1 -0.000371675 0.000220160 -0.000159557 ------------------------------------------------------------------- Cartesian Forces: Max 0.004597540 RMS 0.001331732 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005059163 RMS 0.001177334 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 -- RFO/linear search Update second derivatives using D2CorX and points 12 13 DE= -6.55D-04 DEPred=-4.11D-04 R= 1.59D+00 SS= 1.41D+00 RLast= 5.84D-01 DXNew= 2.0182D+00 1.7512D+00 Trust test= 1.59D+00 RLast= 5.84D-01 DXMaxT set to 1.75D+00 ITU= 1 1 1 1 1 -1 0 0 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00001 0.00218 0.00263 0.01416 0.02099 Eigenvalues --- 0.03056 0.03069 0.03753 0.03918 0.04127 Eigenvalues --- 0.04499 0.05019 0.05391 0.08876 0.09146 Eigenvalues --- 0.12726 0.12781 0.15347 0.15947 0.15989 Eigenvalues --- 0.16000 0.16031 0.16138 0.20970 0.21924 Eigenvalues --- 0.21992 0.23929 0.28388 0.29355 0.33565 Eigenvalues --- 0.33869 0.33875 0.33877 0.34110 0.36035 Eigenvalues --- 0.37201 0.37229 0.37301 0.37444 0.46049 Eigenvalues --- 0.60486 2.64944 RFO step: Lambda=-1.18325693D-03 EMin= 1.31884239D-05 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.09288395 RMS(Int)= 0.04906732 Iteration 2 RMS(Cart)= 0.07870280 RMS(Int)= 0.00302231 Iteration 3 RMS(Cart)= 0.00423827 RMS(Int)= 0.00006916 Iteration 4 RMS(Cart)= 0.00000781 RMS(Int)= 0.00006874 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006874 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05229 0.00018 0.00000 -0.00223 -0.00223 2.05006 R2 2.05048 -0.00018 0.00000 -0.00046 -0.00046 2.05003 R3 2.92519 0.00059 0.00000 0.00067 0.00067 2.92586 R4 2.85970 -0.00269 0.00000 0.01812 0.01812 2.87782 R5 2.05086 -0.00013 0.00000 -0.00105 -0.00105 2.04981 R6 2.05056 0.00038 0.00000 0.00171 0.00171 2.05227 R7 2.87987 -0.00444 0.00000 0.00879 0.00879 2.88865 R8 2.49340 -0.00506 0.00000 0.01076 0.01076 2.50416 R9 2.03281 0.00063 0.00000 -0.00259 -0.00259 2.03022 R10 2.02894 -0.00025 0.00000 0.00103 0.00103 2.02997 R11 2.03228 -0.00039 0.00000 0.00064 0.00064 2.03292 R12 2.49314 -0.00482 0.00000 0.01063 0.01063 2.50377 R13 2.03363 0.00039 0.00000 -0.00427 -0.00427 2.02936 R14 2.02881 -0.00022 0.00000 0.00062 0.00062 2.02942 R15 2.03154 -0.00028 0.00000 0.00186 0.00186 2.03340 A1 1.88329 -0.00032 0.00000 0.00084 0.00079 1.88408 A2 1.89451 0.00066 0.00000 -0.00885 -0.00886 1.88565 A3 1.91905 -0.00013 0.00000 -0.00383 -0.00378 1.91527 A4 1.90427 0.00077 0.00000 -0.00759 -0.00766 1.89660 A5 1.92201 -0.00028 0.00000 0.00425 0.00427 1.92628 A6 1.93960 -0.00067 0.00000 0.01456 0.01457 1.95417 A7 1.90238 0.00104 0.00000 -0.00481 -0.00484 1.89754 A8 1.88729 0.00110 0.00000 -0.01035 -0.01036 1.87693 A9 1.96624 -0.00180 0.00000 0.00875 0.00876 1.97499 A10 1.87356 -0.00036 0.00000 0.00277 0.00273 1.87630 A11 1.91420 0.00014 0.00000 0.00235 0.00235 1.91655 A12 1.91769 -0.00003 0.00000 0.00086 0.00089 1.91858 A13 2.17277 0.00021 0.00000 -0.00425 -0.00427 2.16850 A14 2.02301 -0.00001 0.00000 -0.00423 -0.00424 2.01877 A15 2.08734 -0.00021 0.00000 0.00837 0.00835 2.09569 A16 2.12827 -0.00052 0.00000 0.00582 0.00582 2.13410 A17 2.12934 -0.00017 0.00000 0.00026 0.00026 2.12960 A18 2.02557 0.00069 0.00000 -0.00608 -0.00608 2.01949 A19 2.17617 -0.00023 0.00000 -0.01016 -0.01039 2.16578 A20 2.01204 0.00075 0.00000 0.00471 0.00449 2.01653 A21 2.09401 -0.00050 0.00000 0.00385 0.00363 2.09764 A22 2.13046 -0.00057 0.00000 0.00432 0.00411 2.13457 A23 2.12591 -0.00003 0.00000 0.00210 0.00188 2.12779 A24 2.02681 0.00061 0.00000 -0.00660 -0.00682 2.01999 D1 -1.14219 0.00056 0.00000 0.00174 0.00179 -1.14040 D2 3.10950 -0.00017 0.00000 0.00670 0.00670 3.11621 D3 0.98673 0.00027 0.00000 0.00716 0.00719 0.99392 D4 3.09288 0.00015 0.00000 0.00995 0.00994 3.10282 D5 1.06138 -0.00059 0.00000 0.01490 0.01486 1.07624 D6 -1.06139 -0.00015 0.00000 0.01536 0.01534 -1.04605 D7 0.97028 0.00041 0.00000 0.00031 0.00032 0.97060 D8 -1.06122 -0.00032 0.00000 0.00526 0.00524 -1.05598 D9 3.09919 0.00012 0.00000 0.00572 0.00572 3.10492 D10 -2.26438 0.00074 0.00000 -0.13616 -0.13615 -2.40053 D11 0.92459 0.00010 0.00000 -0.09704 -0.09704 0.82755 D12 -0.19139 0.00009 0.00000 -0.13486 -0.13489 -0.32628 D13 2.99758 -0.00055 0.00000 -0.09575 -0.09578 2.90180 D14 1.92081 0.00043 0.00000 -0.13196 -0.13193 1.78888 D15 -1.17340 -0.00021 0.00000 -0.09284 -0.09282 -1.26622 D16 -2.74799 0.00070 0.00000 0.35526 0.35528 -2.39271 D17 0.40544 0.00072 0.00000 0.36632 0.36630 0.77173 D18 -0.62577 0.00091 0.00000 0.35670 0.35672 -0.26905 D19 2.52765 0.00093 0.00000 0.36775 0.36775 2.89540 D20 1.42976 0.00053 0.00000 0.36199 0.36200 1.79176 D21 -1.70000 0.00055 0.00000 0.37305 0.37303 -1.32697 D22 -3.12435 0.00011 0.00000 0.01783 0.01785 -3.10650 D23 0.01800 0.00014 0.00000 0.01781 0.01784 0.03583 D24 0.00500 0.00009 0.00000 0.00631 0.00628 0.01128 D25 -3.13584 0.00012 0.00000 0.00629 0.00627 -3.12957 D26 -3.09056 -0.00112 0.00000 0.02367 0.02366 -3.06690 D27 0.04571 -0.00051 0.00000 -0.01686 -0.01686 0.02885 D28 0.00157 -0.00042 0.00000 -0.01717 -0.01717 -0.01560 D29 3.13785 0.00020 0.00000 -0.05770 -0.05769 3.08016 Item Value Threshold Converged? Maximum Force 0.005059 0.000450 NO RMS Force 0.001177 0.000300 NO Maximum Displacement 0.699869 0.001800 NO RMS Displacement 0.160252 0.001200 NO Predicted change in Energy=-1.113369D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.627518 -0.446021 -0.305902 2 1 0 0.320871 -0.662086 -1.323827 3 1 0 0.801544 -1.390570 0.198468 4 6 0 -0.539356 0.285777 0.401277 5 1 0 -0.688228 1.247656 -0.077500 6 1 0 -0.233936 0.474836 1.426170 7 6 0 -1.845191 -0.508689 0.384923 8 6 0 -3.035174 0.017591 0.133975 9 1 0 -1.756792 -1.554106 0.616252 10 1 0 -3.937363 -0.564839 0.161688 11 1 0 -3.158523 1.057669 -0.111615 12 6 0 1.900104 0.390349 -0.318714 13 6 0 2.927934 0.191065 0.493263 14 1 0 1.894796 1.231182 -0.986704 15 1 0 3.783827 0.839612 0.505438 16 1 0 2.937975 -0.609411 1.212273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084845 0.000000 3 H 1.084827 1.754743 0.000000 4 C 1.548298 2.148120 2.156220 0.000000 5 H 2.156825 2.493737 3.042338 1.084713 0.000000 6 H 2.142465 3.027027 2.461547 1.086016 1.750616 7 C 2.568162 2.763183 2.796012 1.528610 2.153404 8 C 3.718029 3.721583 4.087478 2.524377 2.658183 9 H 2.786244 2.979310 2.597377 2.216649 3.077823 10 H 4.590305 4.510961 4.810450 3.511040 3.728167 11 H 4.078350 4.066103 4.666065 2.778293 2.477825 12 C 1.522876 2.147522 2.155455 2.545640 2.737265 13 C 2.517232 3.290359 2.666460 3.469803 3.810352 14 H 2.209636 2.485026 3.077892 2.957259 2.738418 15 H 3.503342 4.194445 3.736570 4.359758 4.528310 16 H 2.769434 3.644697 2.490451 3.681156 4.273355 6 7 8 9 10 6 H 0.000000 7 C 2.155843 0.000000 8 C 3.118617 1.325143 0.000000 9 H 2.663018 1.074348 2.082566 0.000000 10 H 4.049100 2.104797 1.074215 2.437246 0.000000 11 H 3.355247 2.103538 1.075776 3.052214 1.820391 12 C 2.757877 3.915432 4.969994 4.245933 5.934576 13 C 3.308817 4.825362 5.976440 5.000740 6.914741 14 H 3.305377 4.346955 5.199358 4.864297 6.209555 15 H 4.138022 5.789497 6.878406 6.036606 7.855407 16 H 3.358923 4.855237 6.101997 4.825818 6.955285 11 12 13 14 15 11 H 0.000000 12 C 5.106653 0.000000 13 C 6.177527 1.324936 0.000000 14 H 5.131464 1.073889 2.083151 0.000000 15 H 6.973128 2.104632 1.073925 2.438903 0.000000 16 H 6.457486 2.102527 1.076029 3.051475 1.820645 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 0.597333 0.333781 0.556829 2 1 0 0.289411 0.224149 1.591263 3 1 0 0.699055 1.393608 0.348814 4 6 0 -0.524914 -0.242001 -0.341094 5 1 0 -0.600669 -1.309207 -0.162392 6 1 0 -0.220177 -0.104656 -1.374390 7 6 0 -1.882355 0.420311 -0.105834 8 6 0 -3.029717 -0.238025 -0.027368 9 1 0 -1.869566 1.491460 -0.023986 10 1 0 -3.970381 0.262865 0.107537 11 1 0 -3.077557 -1.310651 -0.094297 12 6 0 1.924881 -0.379299 0.337094 13 6 0 2.926026 0.117785 -0.374294 14 1 0 1.986350 -1.375622 0.733074 15 1 0 3.824583 -0.437930 -0.566881 16 1 0 2.871427 1.090669 -0.830751 --------------------------------------------------------------------- Rotational constants (GHZ): 15.6473524 1.3338489 1.3219383 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.7764986721 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.690532429 A.U. after 13 cycles Convg = 0.5015D-08 -V/T = 2.0023 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 0.002042285 -0.001813405 -0.003394285 2 1 0.001142124 -0.001292660 -0.000699359 3 1 0.001895231 -0.000009513 -0.000779138 4 6 -0.003201146 0.001098928 -0.000215517 5 1 -0.001906012 0.000528826 0.001336083 6 1 -0.001787223 -0.000271980 0.000635837 7 6 -0.001716962 0.011258406 -0.002133503 8 6 0.009327413 -0.003905448 0.000566263 9 1 -0.000427736 -0.001377569 0.001243940 10 1 0.001423173 -0.001033699 -0.000134953 11 1 0.001174574 -0.000644233 0.000763820 12 6 -0.000342512 -0.004159222 0.013632985 13 6 -0.008796619 0.002632853 -0.004019263 14 1 0.001472120 0.000164418 -0.002357288 15 1 -0.000235903 -0.000330727 -0.002043788 16 1 -0.000062808 -0.000844974 -0.002401833 ------------------------------------------------------------------- Cartesian Forces: Max 0.013632985 RMS 0.003581726 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.013152594 RMS 0.003089796 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= -7.03D-04 DEPred=-1.11D-03 R= 6.31D-01 SS= 1.41D+00 RLast= 9.39D-01 DXNew= 2.9452D+00 2.8174D+00 Trust test= 6.31D-01 RLast= 9.39D-01 DXMaxT set to 2.82D+00 ITU= 1 1 1 1 1 1 -1 0 0 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00036 0.00160 0.00264 0.01440 0.02004 Eigenvalues --- 0.02432 0.03069 0.03150 0.03880 0.03988 Eigenvalues --- 0.04474 0.04995 0.05362 0.08843 0.09202 Eigenvalues --- 0.12743 0.12840 0.14898 0.15757 0.15965 Eigenvalues --- 0.16000 0.16017 0.16133 0.20531 0.21083 Eigenvalues --- 0.22007 0.23296 0.28079 0.29299 0.33565 Eigenvalues --- 0.33855 0.33875 0.33876 0.34118 0.36022 Eigenvalues --- 0.37156 0.37230 0.37275 0.37447 0.46295 Eigenvalues --- 0.60486 2.24021 RFO step: Lambda=-4.98995785D-04 EMin= 3.59970013D-04 Quartic linear search produced a step of -0.03403. Iteration 1 RMS(Cart)= 0.04515263 RMS(Int)= 0.00065983 Iteration 2 RMS(Cart)= 0.00103189 RMS(Int)= 0.00003350 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00003350 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05006 0.00059 0.00008 0.00046 0.00054 2.05060 R2 2.05003 -0.00005 0.00002 -0.00096 -0.00095 2.04908 R3 2.92586 0.00144 -0.00002 0.00231 0.00229 2.92815 R4 2.87782 -0.00807 -0.00062 -0.00200 -0.00261 2.87521 R5 2.04981 0.00014 0.00004 -0.00006 -0.00002 2.04979 R6 2.05227 0.00005 -0.00006 0.00170 0.00164 2.05391 R7 2.88865 -0.01059 -0.00030 -0.01514 -0.01544 2.87322 R8 2.50416 -0.01315 -0.00037 -0.00338 -0.00375 2.50041 R9 2.03022 0.00157 0.00009 0.00145 0.00154 2.03176 R10 2.02997 -0.00064 -0.00004 -0.00041 -0.00045 2.02952 R11 2.03292 -0.00093 -0.00002 -0.00096 -0.00099 2.03194 R12 2.50377 -0.01246 -0.00036 -0.00277 -0.00313 2.50064 R13 2.02936 0.00159 0.00015 0.00010 0.00025 2.02960 R14 2.02942 -0.00041 -0.00002 -0.00043 -0.00045 2.02897 R15 2.03340 -0.00098 -0.00006 -0.00010 -0.00016 2.03324 A1 1.88408 -0.00122 -0.00003 -0.00555 -0.00562 1.87846 A2 1.88565 0.00224 0.00030 -0.00063 -0.00025 1.88540 A3 1.91527 0.00116 0.00013 -0.01404 -0.01394 1.90133 A4 1.89660 0.00308 0.00026 0.00427 0.00449 1.90109 A5 1.92628 -0.00010 -0.00015 -0.00250 -0.00279 1.92350 A6 1.95417 -0.00500 -0.00050 0.01783 0.01730 1.97147 A7 1.89754 0.00289 0.00016 0.00316 0.00331 1.90085 A8 1.87693 0.00309 0.00035 0.00528 0.00562 1.88255 A9 1.97499 -0.00534 -0.00030 -0.00410 -0.00440 1.97059 A10 1.87630 -0.00104 -0.00009 0.00126 0.00115 1.87745 A11 1.91655 0.00057 -0.00008 -0.00114 -0.00121 1.91534 A12 1.91858 0.00007 -0.00003 -0.00403 -0.00405 1.91453 A13 2.16850 0.00050 0.00015 0.00265 0.00277 2.17127 A14 2.01877 0.00019 0.00014 -0.00245 -0.00233 2.01644 A15 2.09569 -0.00069 -0.00028 0.00006 -0.00026 2.09543 A16 2.13410 -0.00135 -0.00020 -0.00167 -0.00187 2.13223 A17 2.12960 -0.00048 -0.00001 -0.00104 -0.00104 2.12855 A18 2.01949 0.00183 0.00021 0.00270 0.00291 2.02240 A19 2.16578 0.00065 0.00035 -0.00202 -0.00172 2.16406 A20 2.01653 0.00037 -0.00015 0.00834 0.00814 2.02467 A21 2.09764 -0.00089 -0.00012 -0.00490 -0.00508 2.09256 A22 2.13457 -0.00113 -0.00014 -0.00390 -0.00406 2.13050 A23 2.12779 -0.00043 -0.00006 0.00225 0.00215 2.12994 A24 2.01999 0.00167 0.00023 0.00100 0.00121 2.02120 D1 -1.14040 0.00148 -0.00006 0.03561 0.03554 -1.10486 D2 3.11621 -0.00044 -0.00023 0.02967 0.02942 -3.13756 D3 0.99392 0.00071 -0.00024 0.03367 0.03341 1.02733 D4 3.10282 0.00005 -0.00034 0.04023 0.03993 -3.14043 D5 1.07624 -0.00187 -0.00051 0.03429 0.03382 1.11005 D6 -1.04605 -0.00073 -0.00052 0.03829 0.03781 -1.00824 D7 0.97060 0.00131 -0.00001 0.02879 0.02877 0.99937 D8 -1.05598 -0.00061 -0.00018 0.02286 0.02265 -1.03333 D9 3.10492 0.00053 -0.00019 0.02686 0.02664 3.13156 D10 -2.40053 0.00156 0.00463 0.04598 0.05058 -2.34995 D11 0.82755 -0.00013 0.00330 0.02727 0.03048 0.85803 D12 -0.32628 0.00072 0.00459 0.02889 0.03355 -0.29274 D13 2.90180 -0.00096 0.00326 0.01018 0.01344 2.91524 D14 1.78888 0.00120 0.00449 0.04468 0.04923 1.83812 D15 -1.26622 -0.00049 0.00316 0.02597 0.02913 -1.23709 D16 -2.39271 0.00077 -0.01209 0.05095 0.03886 -2.35386 D17 0.77173 0.00042 -0.01246 0.03757 0.02511 0.79684 D18 -0.26905 0.00123 -0.01214 0.05136 0.03922 -0.22982 D19 2.89540 0.00088 -0.01251 0.03799 0.02548 2.92088 D20 1.79176 0.00035 -0.01232 0.04980 0.03747 1.82924 D21 -1.32697 0.00000 -0.01269 0.03642 0.02373 -1.30324 D22 -3.10650 -0.00063 -0.00061 -0.01228 -0.01290 -3.11940 D23 0.03583 -0.00060 -0.00061 -0.01383 -0.01444 0.02140 D24 0.01128 -0.00025 -0.00021 0.00162 0.00141 0.01270 D25 -3.12957 -0.00022 -0.00021 0.00008 -0.00013 -3.12969 D26 -3.06690 -0.00217 -0.00081 -0.04141 -0.04218 -3.10908 D27 0.02885 0.00088 0.00057 -0.05910 -0.05849 -0.02963 D28 -0.01560 -0.00035 0.00058 -0.02125 -0.02071 -0.03631 D29 3.08016 0.00271 0.00196 -0.03894 -0.03702 3.04314 Item Value Threshold Converged? Maximum Force 0.013153 0.000450 NO RMS Force 0.003090 0.000300 NO Maximum Displacement 0.135044 0.001800 NO RMS Displacement 0.045157 0.001200 NO Predicted change in Energy=-2.575891D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.618217 -0.414016 -0.292451 2 1 0 0.322139 -0.616736 -1.316534 3 1 0 0.785275 -1.367597 0.195953 4 6 0 -0.555817 0.312185 0.411288 5 1 0 -0.723508 1.265528 -0.078198 6 1 0 -0.254950 0.517575 1.435302 7 6 0 -1.841200 -0.499926 0.407980 8 6 0 -3.034524 -0.009699 0.114025 9 1 0 -1.735508 -1.535957 0.675258 10 1 0 -3.923052 -0.612314 0.142321 11 1 0 -3.173739 1.018645 -0.167578 12 6 0 1.901380 0.403507 -0.302033 13 6 0 2.944080 0.152855 0.473222 14 1 0 1.906670 1.264070 -0.944624 15 1 0 3.823898 0.768150 0.461850 16 1 0 2.940646 -0.646255 1.193684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085128 0.000000 3 H 1.084326 1.750973 0.000000 4 C 1.549508 2.149202 2.160223 0.000000 5 H 2.160324 2.483903 3.047119 1.084702 0.000000 6 H 2.148352 3.031880 2.484336 1.086882 1.752045 7 C 2.558656 2.769049 2.774199 1.520442 2.145328 8 C 3.697461 3.698943 4.054807 2.517133 2.646498 9 H 2.781229 3.007676 2.571463 2.208388 3.072484 10 H 4.566342 4.488867 4.768822 3.502186 3.716450 11 H 4.055496 4.026877 4.636819 2.772667 2.464259 12 C 1.521493 2.136378 2.151858 2.560271 2.771862 13 C 2.513411 3.266508 2.655013 3.504069 3.872119 14 H 2.213913 2.487265 3.079629 2.967899 2.769211 15 H 3.498982 4.164478 3.723620 4.403677 4.606293 16 H 2.766986 3.627485 2.482222 3.708910 4.324191 6 7 8 9 10 6 H 0.000000 7 C 2.146367 0.000000 8 C 3.122471 1.323161 0.000000 9 H 2.643239 1.075160 2.081320 0.000000 10 H 4.050114 2.101740 1.073977 2.433617 0.000000 11 H 3.367436 2.100710 1.075254 3.050389 1.821410 12 C 2.771481 3.914999 4.970613 4.235985 5.929026 13 C 3.360418 4.830040 5.991590 4.979101 6.917549 14 H 3.300591 4.357493 5.211393 4.871306 6.219961 15 H 4.200881 5.805537 6.911149 6.021748 7.875469 16 H 3.409504 4.848175 6.105205 4.788189 6.943837 11 12 13 14 15 11 H 0.000000 12 C 5.114031 0.000000 13 C 6.211918 1.323280 0.000000 14 H 5.145346 1.074020 2.078775 0.000000 15 H 7.030352 2.100609 1.073684 2.428965 0.000000 16 H 6.481561 2.102200 1.075943 3.048083 1.821059 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 0.590974 0.265361 0.558818 2 1 0 0.294874 0.064622 1.583285 3 1 0 0.686417 1.339896 0.449144 4 6 0 -0.539742 -0.236552 -0.374209 5 1 0 -0.635819 -1.311299 -0.263450 6 1 0 -0.238681 -0.037995 -1.399514 7 6 0 -1.877325 0.430141 -0.094684 8 6 0 -3.030621 -0.213199 -0.012360 9 1 0 -1.845894 1.497487 0.030827 10 1 0 -3.958434 0.297044 0.167206 11 1 0 -3.095835 -1.280842 -0.122164 12 6 0 1.926877 -0.411164 0.289335 13 6 0 2.940088 0.172529 -0.330160 14 1 0 1.998997 -1.443000 0.578531 15 1 0 3.859860 -0.344002 -0.530191 16 1 0 2.873012 1.175393 -0.714113 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9848258 1.3315166 1.3174746 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.8700878036 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.690782163 A.U. after 11 cycles Convg = 0.4364D-08 -V/T = 2.0022 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 0.001326517 -0.000949723 -0.004437467 2 1 0.000033854 -0.001486331 -0.000517310 3 1 0.001711646 0.000049696 0.000078983 4 6 0.000037755 0.002657608 0.000863400 5 1 -0.001130342 0.000643413 0.001284257 6 1 -0.000973355 -0.000281147 -0.000032754 7 6 -0.002514752 0.007163629 -0.003354136 8 6 0.007353555 -0.003263819 0.000930769 9 1 -0.000751874 -0.000883832 0.001313902 10 1 0.001067671 -0.000716639 0.000095054 11 1 0.000861805 -0.000333647 0.000428995 12 6 -0.000700471 -0.004210449 0.012899509 13 6 -0.007574324 0.004125026 -0.001455875 14 1 0.000984086 -0.000689847 -0.003400000 15 1 -0.000334945 0.000234621 -0.000959651 16 1 0.000603174 -0.002058559 -0.003737674 ------------------------------------------------------------------- Cartesian Forces: Max 0.012899509 RMS 0.003142425 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.010293689 RMS 0.002585634 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 -- RFO/linear search Update second derivatives using D2CorX and points 14 15 DE= -2.50D-04 DEPred=-2.58D-04 R= 9.70D-01 SS= 1.41D+00 RLast= 1.80D-01 DXNew= 4.7383D+00 5.3883D-01 Trust test= 9.70D-01 RLast= 1.80D-01 DXMaxT set to 2.82D+00 ITU= 1 1 1 1 1 1 1 -1 0 0 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00043 0.00197 0.00260 0.01427 0.01987 Eigenvalues --- 0.02931 0.03065 0.03371 0.03931 0.04026 Eigenvalues --- 0.04926 0.05215 0.05377 0.09124 0.09233 Eigenvalues --- 0.12770 0.13004 0.14621 0.15890 0.15996 Eigenvalues --- 0.16014 0.16072 0.16146 0.19553 0.21799 Eigenvalues --- 0.21985 0.24094 0.28855 0.29589 0.33523 Eigenvalues --- 0.33867 0.33875 0.33893 0.34051 0.35980 Eigenvalues --- 0.37179 0.37218 0.37261 0.37468 0.44766 Eigenvalues --- 0.60472 1.00604 RFO step: Lambda=-1.09382730D-03 EMin= 4.26025959D-04 Quartic linear search produced a step of 0.00071. Iteration 1 RMS(Cart)= 0.07537024 RMS(Int)= 0.00255389 Iteration 2 RMS(Cart)= 0.00338160 RMS(Int)= 0.00008354 Iteration 3 RMS(Cart)= 0.00000743 RMS(Int)= 0.00008335 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008335 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05060 0.00076 0.00000 0.00218 0.00218 2.05278 R2 2.04908 0.00026 0.00000 -0.00025 -0.00025 2.04883 R3 2.92815 0.00004 0.00000 0.00399 0.00399 2.93214 R4 2.87521 -0.00734 0.00000 -0.01994 -0.01994 2.85527 R5 2.04979 0.00016 0.00000 0.00096 0.00096 2.05075 R6 2.05391 -0.00035 0.00000 -0.00169 -0.00169 2.05222 R7 2.87322 -0.00613 -0.00001 -0.01559 -0.01560 2.85761 R8 2.50041 -0.01029 0.00000 -0.00885 -0.00885 2.49156 R9 2.03176 0.00110 0.00000 0.00214 0.00214 2.03390 R10 2.02952 -0.00048 0.00000 -0.00094 -0.00094 2.02858 R11 2.03194 -0.00054 0.00000 -0.00131 -0.00131 2.03063 R12 2.50064 -0.00980 0.00000 -0.00780 -0.00780 2.49283 R13 2.02960 0.00149 0.00000 0.00337 0.00337 2.03297 R14 2.02897 -0.00013 0.00000 0.00000 0.00000 2.02897 R15 2.03324 -0.00098 0.00000 -0.00247 -0.00247 2.03077 A1 1.87846 -0.00123 0.00000 0.00019 0.00016 1.87861 A2 1.88540 0.00207 0.00000 0.00243 0.00242 1.88782 A3 1.90133 0.00253 -0.00001 0.00101 0.00101 1.90234 A4 1.90109 0.00319 0.00000 0.00944 0.00942 1.91051 A5 1.92350 0.00057 0.00000 -0.00594 -0.00592 1.91757 A6 1.97147 -0.00689 0.00001 -0.00670 -0.00669 1.96478 A7 1.90085 0.00229 0.00000 0.00459 0.00457 1.90543 A8 1.88255 0.00223 0.00000 0.00599 0.00597 1.88852 A9 1.97059 -0.00485 0.00000 -0.01256 -0.01256 1.95803 A10 1.87745 -0.00100 0.00000 0.00015 0.00013 1.87757 A11 1.91534 0.00083 0.00000 0.00198 0.00198 1.91732 A12 1.91453 0.00067 0.00000 0.00048 0.00049 1.91502 A13 2.17127 0.00053 0.00000 0.00747 0.00736 2.17864 A14 2.01644 0.00044 0.00000 -0.00060 -0.00071 2.01573 A15 2.09543 -0.00098 0.00000 -0.00666 -0.00677 2.08867 A16 2.13223 -0.00102 0.00000 -0.00347 -0.00347 2.12876 A17 2.12855 -0.00034 0.00000 -0.00180 -0.00181 2.12674 A18 2.02240 0.00136 0.00000 0.00527 0.00527 2.02767 A19 2.16406 0.00125 0.00000 0.01019 0.01014 2.17420 A20 2.02467 -0.00094 0.00001 -0.00684 -0.00688 2.01779 A21 2.09256 -0.00022 0.00000 -0.00233 -0.00238 2.09018 A22 2.13050 -0.00057 0.00000 -0.00199 -0.00236 2.12814 A23 2.12994 -0.00059 0.00000 -0.00009 -0.00046 2.12948 A24 2.02120 0.00135 0.00000 0.00470 0.00433 2.02553 D1 -1.10486 0.00093 0.00003 0.01138 0.01143 -1.09343 D2 -3.13756 -0.00031 0.00002 0.00552 0.00554 -3.13202 D3 1.02733 0.00038 0.00002 0.00876 0.00880 1.03613 D4 -3.14043 -0.00045 0.00003 0.00477 0.00480 -3.13564 D5 1.11005 -0.00170 0.00002 -0.00109 -0.00109 1.10896 D6 -1.00824 -0.00101 0.00003 0.00215 0.00216 -1.00608 D7 0.99937 0.00120 0.00002 0.01011 0.01015 1.00952 D8 -1.03333 -0.00004 0.00002 0.00425 0.00426 -1.02907 D9 3.13156 0.00065 0.00002 0.00749 0.00752 3.13908 D10 -2.34995 0.00089 0.00004 -0.16774 -0.16771 -2.51766 D11 0.85803 -0.00054 0.00002 -0.18556 -0.18553 0.67250 D12 -0.29274 0.00124 0.00002 -0.17037 -0.17036 -0.46310 D13 2.91524 -0.00019 0.00001 -0.18819 -0.18818 2.72706 D14 1.83812 0.00095 0.00003 -0.16720 -0.16717 1.67095 D15 -1.23709 -0.00048 0.00002 -0.18502 -0.18499 -1.42208 D16 -2.35386 0.00057 0.00003 0.09832 0.09837 -2.25549 D17 0.79684 0.00055 0.00002 0.07050 0.07050 0.86734 D18 -0.22982 0.00079 0.00003 0.09705 0.09710 -0.13273 D19 2.92088 0.00077 0.00002 0.06922 0.06923 2.99010 D20 1.82924 0.00047 0.00003 0.09869 0.09873 1.92797 D21 -1.30324 0.00045 0.00002 0.07087 0.07086 -1.23239 D22 -3.11940 -0.00021 -0.00001 -0.04011 -0.04009 3.12369 D23 0.02140 -0.00020 -0.00001 -0.04477 -0.04475 -0.02336 D24 0.01270 -0.00018 0.00000 -0.01107 -0.01110 0.00159 D25 -3.12969 -0.00017 0.00000 -0.01573 -0.01576 3.13773 D26 -3.10908 -0.00106 -0.00003 -0.00943 -0.00947 -3.11855 D27 -0.02963 0.00276 -0.00004 0.04361 0.04356 0.01393 D28 -0.03631 0.00040 -0.00001 0.00891 0.00890 -0.02741 D29 3.04314 0.00422 -0.00003 0.06195 0.06194 3.10507 Item Value Threshold Converged? Maximum Force 0.010294 0.000450 NO RMS Force 0.002586 0.000300 NO Maximum Displacement 0.225980 0.001800 NO RMS Displacement 0.075398 0.001200 NO Predicted change in Energy=-6.805220D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.601928 -0.413055 -0.331946 2 1 0 0.271489 -0.554963 -1.356975 3 1 0 0.771118 -1.394109 0.097448 4 6 0 -0.532473 0.303680 0.447124 5 1 0 -0.701974 1.282310 0.009814 6 1 0 -0.198965 0.454650 1.469545 7 6 0 -1.819047 -0.490929 0.442091 8 6 0 -3.000124 -0.009454 0.108004 9 1 0 -1.725164 -1.526270 0.720781 10 1 0 -3.882856 -0.620302 0.105293 11 1 0 -3.134539 1.019089 -0.172560 12 6 0 1.890932 0.375238 -0.335410 13 6 0 2.884845 0.188504 0.511599 14 1 0 1.951543 1.164246 -1.064207 15 1 0 3.775016 0.788186 0.483715 16 1 0 2.848280 -0.566807 1.275150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086283 0.000000 3 H 1.084192 1.751896 0.000000 4 C 1.551620 2.153693 2.168896 0.000000 5 H 2.165922 2.488235 3.056288 1.085213 0.000000 6 H 2.153999 3.038069 2.498324 1.085986 1.751814 7 C 2.542895 2.758818 2.764682 1.512185 2.139882 8 C 3.651195 3.625906 4.017419 2.510450 2.638142 9 H 2.786187 3.040909 2.576322 2.201390 3.072542 10 H 4.510810 4.404665 4.717871 3.492228 3.707703 11 H 4.004700 3.934654 4.598977 2.768856 2.453553 12 C 1.510943 2.128724 2.138209 2.547621 2.768595 13 C 2.507021 3.297566 2.672831 3.419867 3.783315 14 H 2.201260 2.421565 3.047626 3.032331 2.865067 15 H 3.489523 4.179340 3.732962 4.334806 4.529037 16 H 2.766314 3.683486 2.527055 3.587877 4.198167 6 7 8 9 10 6 H 0.000000 7 C 2.138796 0.000000 8 C 3.148917 1.318475 0.000000 9 H 2.610359 1.076295 2.074066 0.000000 10 H 4.072807 2.095108 1.073479 2.419759 0.000000 11 H 3.410674 2.094868 1.074562 3.043558 1.823399 12 C 2.762579 3.888277 4.926159 4.219884 5.875538 13 C 3.240121 4.753216 5.902113 4.923047 6.827959 14 H 3.398251 4.384734 5.222132 4.893182 6.212290 15 H 4.107996 5.738589 6.832270 5.972008 7.795513 16 H 3.219761 4.741696 5.989716 4.705771 6.832248 11 12 13 14 15 11 H 0.000000 12 C 5.069164 0.000000 13 C 6.114813 1.319150 0.000000 14 H 5.165688 1.075803 2.075160 0.000000 15 H 6.944491 2.095534 1.073685 2.421267 0.000000 16 H 6.356497 2.097109 1.074636 3.045205 1.822420 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 -0.574784 -0.144319 0.632923 2 1 0 -0.249734 0.286569 1.575626 3 1 0 -0.666342 -1.215195 0.775450 4 6 0 0.515877 0.144108 -0.432343 5 1 0 0.607805 1.217022 -0.566848 6 1 0 0.187072 -0.277912 -1.377410 7 6 0 1.856370 -0.442345 -0.050439 8 6 0 2.994579 0.223080 -0.042273 9 1 0 1.841674 -1.476547 0.247257 10 1 0 3.919067 -0.235725 0.252985 11 1 0 3.050162 1.255259 -0.335873 12 6 0 -1.917367 0.440959 0.261615 13 6 0 -2.882866 -0.224629 -0.342507 14 1 0 -2.045398 1.486492 0.480295 15 1 0 -3.814405 0.239920 -0.605618 16 1 0 -2.780752 -1.261004 -0.607728 --------------------------------------------------------------------- Rotational constants (GHZ): 15.2554047 1.3597781 1.3543226 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.8443981084 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.691248967 A.U. after 12 cycles Convg = 0.5545D-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 -0.001032915 -0.002666693 -0.004288121 2 1 -0.000269052 -0.001535417 0.000948891 3 1 -0.000361269 -0.000187840 0.000916332 4 6 0.000740006 0.002667314 0.001360949 5 1 -0.000273105 0.000019265 0.001032143 6 1 0.000341841 -0.000174879 0.000087441 7 6 -0.000826890 0.001252936 -0.003563490 8 6 0.002611957 -0.000892893 0.000775734 9 1 -0.000234959 -0.000361864 0.000871647 10 1 0.000188855 -0.000092513 0.000866085 11 1 0.000348901 -0.000142753 -0.000816147 12 6 0.000508598 0.002392164 0.005862283 13 6 -0.002285328 0.000903976 -0.002380962 14 1 0.000954784 -0.000171222 -0.000611459 15 1 -0.000499493 0.000355639 -0.000041194 16 1 0.000088069 -0.001365218 -0.001020132 ------------------------------------------------------------------- Cartesian Forces: Max 0.005862283 RMS 0.001607888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005334055 RMS 0.001227599 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 -- RFO/linear search Update second derivatives using D2CorX and points 14 15 16 DE= -4.67D-04 DEPred=-6.81D-04 R= 6.86D-01 SS= 1.41D+00 RLast= 4.95D-01 DXNew= 4.7383D+00 1.4839D+00 Trust test= 6.86D-01 RLast= 4.95D-01 DXMaxT set to 2.82D+00 ITU= 1 1 1 1 1 1 1 1 -1 0 0 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00078 0.00189 0.00309 0.01480 0.01815 Eigenvalues --- 0.03060 0.03090 0.03447 0.04005 0.04036 Eigenvalues --- 0.04919 0.05187 0.05456 0.09139 0.09478 Eigenvalues --- 0.12709 0.12900 0.14068 0.15837 0.15997 Eigenvalues --- 0.16016 0.16104 0.16184 0.19201 0.21792 Eigenvalues --- 0.22045 0.25811 0.28617 0.30221 0.33369 Eigenvalues --- 0.33863 0.33876 0.33890 0.34026 0.35831 Eigenvalues --- 0.37169 0.37188 0.37284 0.37438 0.40334 Eigenvalues --- 0.60529 0.66642 RFO step: Lambda=-7.80410584D-04 EMin= 7.81903176D-04 Quartic linear search produced a step of -0.12552. Iteration 1 RMS(Cart)= 0.09776234 RMS(Int)= 0.00358616 Iteration 2 RMS(Cart)= 0.00539546 RMS(Int)= 0.00007658 Iteration 3 RMS(Cart)= 0.00001212 RMS(Int)= 0.00007609 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007609 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05278 -0.00061 -0.00027 0.00001 -0.00026 2.05252 R2 2.04883 0.00048 0.00003 -0.00076 -0.00073 2.04809 R3 2.93214 -0.00076 -0.00050 -0.00081 -0.00131 2.93083 R4 2.85527 0.00005 0.00250 0.00166 0.00416 2.85943 R5 2.05075 -0.00036 -0.00012 -0.00055 -0.00067 2.05009 R6 2.05222 0.00016 0.00021 0.00095 0.00116 2.05338 R7 2.85761 -0.00165 0.00196 -0.01426 -0.01230 2.84531 R8 2.49156 -0.00344 0.00111 -0.00609 -0.00498 2.48657 R9 2.03390 0.00055 -0.00027 0.00153 0.00126 2.03517 R10 2.02858 -0.00010 0.00012 -0.00045 -0.00033 2.02825 R11 2.03063 0.00003 0.00016 -0.00067 -0.00051 2.03012 R12 2.49283 -0.00423 0.00098 -0.00609 -0.00511 2.48772 R13 2.03297 0.00034 -0.00042 -0.00009 -0.00051 2.03246 R14 2.02897 -0.00021 0.00000 -0.00027 -0.00027 2.02870 R15 2.03077 0.00023 0.00031 -0.00001 0.00030 2.03107 A1 1.87861 -0.00094 -0.00002 -0.00513 -0.00516 1.87346 A2 1.88782 0.00118 -0.00030 -0.00127 -0.00160 1.88622 A3 1.90234 0.00243 -0.00013 0.00237 0.00223 1.90457 A4 1.91051 0.00116 -0.00118 -0.00121 -0.00239 1.90812 A5 1.91757 0.00166 0.00074 -0.00301 -0.00227 1.91531 A6 1.96478 -0.00533 0.00084 0.00773 0.00856 1.97334 A7 1.90543 0.00110 -0.00057 -0.00007 -0.00066 1.90477 A8 1.88852 0.00073 -0.00075 0.00524 0.00451 1.89302 A9 1.95803 -0.00269 0.00158 -0.01326 -0.01169 1.94634 A10 1.87757 -0.00055 -0.00002 0.00188 0.00185 1.87943 A11 1.91732 0.00056 -0.00025 0.00237 0.00209 1.91941 A12 1.91502 0.00094 -0.00006 0.00446 0.00441 1.91943 A13 2.17864 -0.00006 -0.00092 0.00553 0.00460 2.18324 A14 2.01573 0.00021 0.00009 -0.00244 -0.00234 2.01339 A15 2.08867 -0.00014 0.00085 -0.00301 -0.00216 2.08651 A16 2.12876 -0.00045 0.00044 -0.00198 -0.00154 2.12721 A17 2.12674 0.00001 0.00023 -0.00111 -0.00089 2.12586 A18 2.02767 0.00043 -0.00066 0.00308 0.00242 2.03009 A19 2.17420 -0.00060 -0.00127 -0.00055 -0.00213 2.17207 A20 2.01779 0.00090 0.00086 0.00944 0.01000 2.02778 A21 2.09018 -0.00027 0.00030 -0.00685 -0.00686 2.08333 A22 2.12814 -0.00013 0.00030 -0.00315 -0.00281 2.12533 A23 2.12948 -0.00055 0.00006 0.00138 0.00148 2.13096 A24 2.02553 0.00069 -0.00054 0.00178 0.00128 2.02681 D1 -1.09343 0.00006 -0.00143 0.02156 0.02012 -1.07331 D2 -3.13202 -0.00029 -0.00070 0.01645 0.01575 -3.11626 D3 1.03613 -0.00026 -0.00110 0.01570 0.01461 1.05073 D4 -3.13564 -0.00013 -0.00060 0.02907 0.02846 -3.10718 D5 1.10896 -0.00048 0.00014 0.02396 0.02409 1.13305 D6 -1.00608 -0.00044 -0.00027 0.02321 0.02294 -0.98314 D7 1.00952 0.00056 -0.00127 0.02851 0.02722 1.03674 D8 -1.02907 0.00021 -0.00053 0.02340 0.02286 -1.00621 D9 3.13908 0.00024 -0.00094 0.02265 0.02171 -3.12240 D10 -2.51766 0.00042 0.02105 0.13211 0.15326 -2.36440 D11 0.67250 -0.00022 0.02329 0.08342 0.10663 0.77913 D12 -0.46310 0.00168 0.02138 0.12555 0.14702 -0.31608 D13 2.72706 0.00104 0.02362 0.07686 0.10040 2.82746 D14 1.67095 0.00069 0.02098 0.12717 0.14823 1.81917 D15 -1.42208 0.00005 0.02322 0.07847 0.10160 -1.32048 D16 -2.25549 0.00022 -0.01235 0.09693 0.08457 -2.17091 D17 0.86734 0.00073 -0.00885 0.10182 0.09297 0.96031 D18 -0.13273 0.00019 -0.01219 0.08955 0.07735 -0.05537 D19 2.99010 0.00070 -0.00869 0.09444 0.08575 3.07585 D20 1.92797 0.00042 -0.01239 0.09594 0.08355 2.01152 D21 -1.23239 0.00093 -0.00889 0.10083 0.09195 -1.14044 D22 3.12369 0.00093 0.00503 0.00016 0.00519 3.12888 D23 -0.02336 0.00102 0.00562 -0.00345 0.00216 -0.02119 D24 0.00159 0.00040 0.00139 -0.00493 -0.00353 -0.00194 D25 3.13773 0.00049 0.00198 -0.00854 -0.00656 3.13117 D26 -3.11855 0.00001 0.00119 -0.04586 -0.04454 3.12009 D27 0.01393 0.00101 -0.00547 -0.04520 -0.05054 -0.03661 D28 -0.02741 0.00071 -0.00112 0.00515 0.00391 -0.02350 D29 3.10507 0.00170 -0.00777 0.00581 -0.00209 3.10298 Item Value Threshold Converged? Maximum Force 0.005334 0.000450 NO RMS Force 0.001228 0.000300 NO Maximum Displacement 0.297026 0.001800 NO RMS Displacement 0.097556 0.001200 NO Predicted change in Energy=-4.518718D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.584081 -0.367506 -0.290937 2 1 0 0.259736 -0.516032 -1.316829 3 1 0 0.747988 -1.347832 0.141182 4 6 0 -0.558751 0.347088 0.476308 5 1 0 -0.743816 1.313484 0.019416 6 1 0 -0.230820 0.522095 1.497354 7 6 0 -1.821662 -0.472738 0.475055 8 6 0 -2.993580 -0.056041 0.045633 9 1 0 -1.720585 -1.476138 0.852974 10 1 0 -3.859870 -0.689581 0.058037 11 1 0 -3.137475 0.940198 -0.329740 12 6 0 1.879215 0.414947 -0.288844 13 6 0 2.924930 0.122218 0.455345 14 1 0 1.921730 1.264095 -0.947561 15 1 0 3.830785 0.696415 0.408264 16 1 0 2.918102 -0.694656 1.153811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086146 0.000000 3 H 1.083804 1.748164 0.000000 4 C 1.550927 2.151799 2.166248 0.000000 5 H 2.164569 2.477861 3.053344 1.084860 0.000000 6 H 2.157183 3.039404 2.508764 1.086601 1.753215 7 C 2.526938 2.746805 2.735025 1.505675 2.135403 8 C 3.606930 3.556959 3.959442 2.505271 2.633956 9 H 2.801621 3.090553 2.572346 2.194513 3.070975 10 H 4.469252 4.346438 4.655380 3.485257 3.704531 11 H 3.944816 3.825701 4.533616 2.766100 2.447622 12 C 1.513146 2.132179 2.138220 2.556119 2.789746 13 C 2.505263 3.263621 2.645528 3.490994 3.881861 14 H 2.209656 2.463216 3.063526 3.003513 2.835951 15 H 3.487392 4.147091 3.708627 4.403940 4.632381 16 H 2.764413 3.633577 2.482227 3.692255 4.327716 6 7 8 9 10 6 H 0.000000 7 C 2.136718 0.000000 8 C 3.174047 1.315839 0.000000 9 H 2.574405 1.076964 2.070988 0.000000 10 H 4.087762 2.091702 1.073306 2.413946 0.000000 11 H 3.458572 2.091757 1.074292 3.040571 1.824392 12 C 2.766628 3.881754 4.906917 4.223566 5.854691 13 C 3.347303 4.783773 5.935351 4.928860 6.844733 14 H 3.340904 4.365020 5.185505 4.900741 6.185060 15 H 4.208698 5.772481 6.875292 5.977915 7.822392 16 H 3.393260 4.793257 6.048460 4.713665 6.865977 11 12 13 14 15 11 H 0.000000 12 C 5.044278 0.000000 13 C 6.167511 1.316445 0.000000 14 H 5.107069 1.075531 2.068439 0.000000 15 H 7.011471 2.091365 1.073542 2.409360 0.000000 16 H 6.445439 2.095652 1.074795 3.040596 1.823159 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 -0.560079 -0.122314 0.580329 2 1 0 -0.237570 0.306519 1.524683 3 1 0 -0.649461 -1.192645 0.725352 4 6 0 0.537937 0.162443 -0.477333 5 1 0 0.649128 1.235206 -0.594539 6 1 0 0.209925 -0.241559 -1.431216 7 6 0 1.855520 -0.451344 -0.084526 8 6 0 2.990182 0.204403 0.033662 9 1 0 1.829831 -1.508962 0.117060 10 1 0 3.899152 -0.284128 0.328780 11 1 0 3.059114 1.257432 -0.167542 12 6 0 -1.907154 0.457087 0.207107 13 6 0 -2.921167 -0.248559 -0.247723 14 1 0 -2.016937 1.519992 0.329371 15 1 0 -3.865797 0.204876 -0.481309 16 1 0 -2.848814 -1.307031 -0.419731 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8159345 1.3571489 1.3432942 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.9123145267 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.691746757 A.U. after 12 cycles Convg = 0.5657D-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 0.000326782 -0.000747935 -0.002899991 2 1 -0.000054041 -0.000723633 0.000428317 3 1 0.000273657 -0.000310645 0.001112289 4 6 0.003013168 0.003810981 0.000405733 5 1 -0.000294543 0.000435407 0.000940891 6 1 0.000097677 -0.000421258 -0.000370517 7 6 -0.000931965 -0.001694564 -0.000302316 8 6 -0.000136658 0.000339628 0.000015239 9 1 -0.000117620 -0.000160076 0.000225988 10 1 -0.000059102 0.000064178 0.000403245 11 1 0.000065989 -0.000013612 -0.000827980 12 6 -0.001279677 -0.001059411 0.001676665 13 6 -0.000122732 0.001221814 0.001211938 14 1 -0.000688498 0.000062717 -0.001046160 15 1 -0.000456827 0.000767074 0.000882249 16 1 0.000364390 -0.001570664 -0.001855589 ------------------------------------------------------------------- Cartesian Forces: Max 0.003810981 RMS 0.001109648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005336655 RMS 0.001011819 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 -- RFO/linear search Update second derivatives using D2CorX and points 14 15 16 17 DE= -4.98D-04 DEPred=-4.52D-04 R= 1.10D+00 SS= 1.41D+00 RLast= 3.92D-01 DXNew= 4.7383D+00 1.1746D+00 Trust test= 1.10D+00 RLast= 3.92D-01 DXMaxT set to 2.82D+00 ITU= 1 1 1 1 1 1 1 1 1 -1 0 0 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00074 0.00192 0.00272 0.01501 0.02058 Eigenvalues --- 0.03078 0.03093 0.03758 0.04081 0.04199 Eigenvalues --- 0.04803 0.05092 0.05934 0.09059 0.09450 Eigenvalues --- 0.12678 0.12913 0.14742 0.15816 0.16000 Eigenvalues --- 0.16022 0.16161 0.16402 0.19005 0.22035 Eigenvalues --- 0.22837 0.25032 0.30141 0.31556 0.32579 Eigenvalues --- 0.33848 0.33878 0.33882 0.34070 0.34676 Eigenvalues --- 0.36309 0.37241 0.37270 0.37449 0.37779 Eigenvalues --- 0.60512 0.68238 RFO step: Lambda=-5.54553808D-04 EMin= 7.35708161D-04 Quartic linear search produced a step of 0.33555. Iteration 1 RMS(Cart)= 0.08063688 RMS(Int)= 0.00291076 Iteration 2 RMS(Cart)= 0.00415872 RMS(Int)= 0.00002910 Iteration 3 RMS(Cart)= 0.00000689 RMS(Int)= 0.00002838 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002838 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05252 -0.00029 -0.00009 -0.00053 -0.00061 2.05190 R2 2.04809 0.00077 -0.00025 0.00080 0.00056 2.04865 R3 2.93083 0.00012 -0.00044 0.00310 0.00266 2.93348 R4 2.85943 -0.00217 0.00140 -0.00378 -0.00238 2.85705 R5 2.05009 0.00004 -0.00022 0.00025 0.00002 2.05011 R6 2.05338 -0.00039 0.00039 -0.00115 -0.00076 2.05262 R7 2.84531 0.00179 -0.00413 0.00169 -0.00244 2.84287 R8 2.48657 0.00037 -0.00167 0.00068 -0.00099 2.48558 R9 2.03517 0.00022 0.00042 0.00018 0.00060 2.03577 R10 2.02825 0.00001 -0.00011 0.00006 -0.00005 2.02820 R11 2.03012 0.00027 -0.00017 0.00024 0.00007 2.03019 R12 2.48772 -0.00013 -0.00172 0.00034 -0.00137 2.48635 R13 2.03246 0.00066 -0.00017 0.00088 0.00071 2.03317 R14 2.02870 -0.00001 -0.00009 0.00001 -0.00008 2.02862 R15 2.03107 -0.00001 0.00010 -0.00021 -0.00011 2.03096 A1 1.87346 -0.00063 -0.00173 0.00296 0.00123 1.87468 A2 1.88622 0.00132 -0.00054 0.00182 0.00129 1.88751 A3 1.90457 0.00196 0.00075 0.00599 0.00674 1.91131 A4 1.90812 0.00146 -0.00080 0.00219 0.00136 1.90948 A5 1.91531 0.00143 -0.00076 -0.00042 -0.00119 1.91411 A6 1.97334 -0.00534 0.00287 -0.01176 -0.00890 1.96444 A7 1.90477 0.00068 -0.00022 0.00399 0.00376 1.90852 A8 1.89302 0.00000 0.00151 -0.00038 0.00112 1.89415 A9 1.94634 -0.00061 -0.00392 -0.00171 -0.00564 1.94070 A10 1.87943 -0.00026 0.00062 0.00011 0.00073 1.88015 A11 1.91941 -0.00005 0.00070 0.00003 0.00073 1.92014 A12 1.91943 0.00025 0.00148 -0.00193 -0.00045 1.91898 A13 2.18324 -0.00051 0.00155 -0.00056 0.00094 2.18418 A14 2.01339 0.00036 -0.00079 -0.00078 -0.00161 2.01178 A15 2.08651 0.00015 -0.00072 0.00117 0.00040 2.08690 A16 2.12721 -0.00016 -0.00052 0.00010 -0.00043 2.12679 A17 2.12586 0.00016 -0.00030 0.00025 -0.00005 2.12580 A18 2.03009 0.00000 0.00081 -0.00030 0.00051 2.03059 A19 2.17207 0.00021 -0.00071 0.00151 0.00068 2.17276 A20 2.02778 -0.00107 0.00335 -0.00407 -0.00083 2.02696 A21 2.08333 0.00086 -0.00230 0.00255 0.00014 2.08347 A22 2.12533 0.00028 -0.00094 0.00159 0.00063 2.12596 A23 2.13096 -0.00062 0.00050 -0.00210 -0.00162 2.12934 A24 2.02681 0.00035 0.00043 0.00066 0.00107 2.02788 D1 -1.07331 0.00018 0.00675 -0.00323 0.00352 -1.06980 D2 -3.11626 0.00011 0.00529 -0.00535 -0.00007 -3.11633 D3 1.05073 0.00018 0.00490 -0.00161 0.00329 1.05402 D4 -3.10718 -0.00060 0.00955 -0.00895 0.00060 -3.10658 D5 1.13305 -0.00067 0.00808 -0.01107 -0.00299 1.13007 D6 -0.98314 -0.00059 0.00770 -0.00733 0.00037 -0.98276 D7 1.03674 0.00016 0.00913 -0.00191 0.00722 1.04397 D8 -1.00621 0.00010 0.00767 -0.00403 0.00364 -1.00257 D9 -3.12240 0.00017 0.00729 -0.00029 0.00700 -3.11540 D10 -2.36440 -0.00030 0.05143 0.01200 0.06345 -2.30095 D11 0.77913 0.00010 0.03578 0.02269 0.05844 0.83757 D12 -0.31608 0.00091 0.04933 0.01884 0.06819 -0.24788 D13 2.82746 0.00131 0.03369 0.02952 0.06318 2.89063 D14 1.81917 0.00013 0.04974 0.01319 0.06296 1.88213 D15 -1.32048 0.00054 0.03409 0.02387 0.05794 -1.26253 D16 -2.17091 0.00011 0.02838 0.10725 0.13563 -2.03528 D17 0.96031 0.00021 0.03119 0.08706 0.11826 1.07857 D18 -0.05537 0.00054 0.02596 0.11117 0.13713 0.08175 D19 3.07585 0.00064 0.02877 0.09098 0.11975 -3.08758 D20 2.01152 0.00034 0.02804 0.11015 0.13818 2.14970 D21 -1.14044 0.00044 0.03085 0.08995 0.12081 -1.01963 D22 3.12888 0.00040 0.00174 -0.01631 -0.01457 3.11431 D23 -0.02119 0.00073 0.00073 -0.00776 -0.00704 -0.02823 D24 -0.00194 0.00030 -0.00118 0.00468 0.00350 0.00156 D25 3.13117 0.00062 -0.00220 0.01323 0.01104 -3.14098 D26 3.12009 0.00129 -0.01495 0.01836 0.00345 3.12354 D27 -0.03661 0.00228 -0.01696 0.02969 0.01278 -0.02384 D28 -0.02350 0.00088 0.00131 0.00735 0.00862 -0.01488 D29 3.10298 0.00187 -0.00070 0.01868 0.01794 3.12092 Item Value Threshold Converged? Maximum Force 0.005337 0.000450 NO RMS Force 0.001012 0.000300 NO Maximum Displacement 0.312442 0.001800 NO RMS Displacement 0.080868 0.001200 NO Predicted change in Energy=-3.299797D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.565423 -0.347407 -0.271712 2 1 0 0.227557 -0.484149 -1.294530 3 1 0 0.731668 -1.332427 0.149438 4 6 0 -0.563104 0.367712 0.518711 5 1 0 -0.753156 1.339062 0.074519 6 1 0 -0.221444 0.530787 1.536798 7 6 0 -1.825124 -0.451083 0.525771 8 6 0 -2.967292 -0.086415 -0.015082 9 1 0 -1.744437 -1.416197 0.997558 10 1 0 -3.830250 -0.724391 -0.000438 11 1 0 -3.087475 0.867180 -0.495077 12 6 0 1.860351 0.432942 -0.267761 13 6 0 2.934237 0.090946 0.411151 14 1 0 1.879121 1.323089 -0.871797 15 1 0 3.837765 0.669158 0.369790 16 1 0 2.956165 -0.778792 1.042128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085821 0.000000 3 H 1.084098 1.748928 0.000000 4 C 1.552333 2.153754 2.168702 0.000000 5 H 2.168572 2.481974 3.057314 1.084872 0.000000 6 H 2.158957 3.041071 2.510927 1.086198 1.753364 7 C 2.522190 2.743736 2.730491 1.504383 2.134798 8 C 3.551627 3.464425 3.906651 2.504253 2.634846 9 H 2.844084 3.164039 2.618668 2.192527 3.070195 10 H 4.420141 4.265934 4.604701 3.483741 3.705667 11 H 3.856005 3.668058 4.454158 2.765805 2.448705 12 C 1.511886 2.135726 2.136470 2.548711 2.787226 13 C 2.503944 3.250569 2.635487 3.509924 3.907427 14 H 2.208271 2.484447 3.067790 2.968286 2.797258 15 H 3.486136 4.139284 3.701720 4.413694 4.648925 16 H 2.761869 3.604454 2.460039 3.738141 4.379571 6 7 8 9 10 6 H 0.000000 7 C 2.134955 0.000000 8 C 3.213868 1.315314 0.000000 9 H 2.530027 1.077284 2.071023 0.000000 10 H 4.118501 2.090963 1.073278 2.413547 0.000000 11 H 3.529278 2.091285 1.074328 3.040645 1.824687 12 C 2.756788 3.872198 4.862069 4.244390 5.813246 13 C 3.379182 4.791498 5.919559 4.950288 6.825868 14 H 3.292635 4.338469 5.119412 4.912062 6.127672 15 H 4.225900 5.774736 6.857683 5.991975 7.802403 16 H 3.472304 4.820243 6.056767 4.743831 6.866246 11 12 13 14 15 11 H 0.000000 12 C 4.972043 0.000000 13 C 6.138795 1.315718 0.000000 14 H 5.001684 1.075907 2.068188 0.000000 15 H 6.981844 2.091036 1.073499 2.409450 0.000000 16 H 6.449636 2.094019 1.074736 3.039908 1.823681 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 0.543130 0.086391 0.562147 2 1 0 0.207030 -0.397440 1.474261 3 1 0 0.634625 1.146082 0.771799 4 6 0 -0.539896 -0.131996 -0.528311 5 1 0 -0.655868 -1.194899 -0.711982 6 1 0 -0.198093 0.327706 -1.451171 7 6 0 -1.856884 0.465710 -0.114235 8 6 0 -2.964600 -0.212684 0.092643 9 1 0 -1.849838 1.531918 0.039683 10 1 0 -3.870793 0.265936 0.411490 11 1 0 -3.011773 -1.276555 -0.049259 12 6 0 1.890097 -0.471298 0.161570 13 6 0 2.929886 0.261575 -0.174360 14 1 0 1.978299 -1.543583 0.162225 15 1 0 3.872575 -0.180155 -0.436299 16 1 0 2.883447 1.334797 -0.207475 --------------------------------------------------------------------- Rotational constants (GHZ): 15.6989638 1.3669552 1.3507869 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.1402348250 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.692193686 A.U. after 13 cycles Convg = 0.2621D-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 0.000546382 -0.000040699 -0.001293898 2 1 0.000011124 -0.000308683 0.000267060 3 1 -0.000062997 -0.000217976 0.000896229 4 6 0.002318305 0.003094129 0.000468791 5 1 0.000135440 0.000206792 0.000386485 6 1 0.000284507 -0.000173510 -0.000442165 7 6 -0.000614356 -0.002796995 -0.000188032 8 6 -0.000608529 0.000444430 -0.000457968 9 1 -0.000284514 0.000108352 0.000198057 10 1 -0.000179661 0.000183332 0.000375709 11 1 -0.000055350 0.000130520 -0.000346020 12 6 -0.001149063 -0.001020070 -0.000194943 13 6 0.000696050 0.000462928 0.001307899 14 1 -0.000919721 0.000286416 -0.000531483 15 1 -0.000345723 0.000579732 0.000840081 16 1 0.000228105 -0.000938698 -0.001285802 ------------------------------------------------------------------- Cartesian Forces: Max 0.003094129 RMS 0.000889049 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003491677 RMS 0.000775050 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 Update second derivatives using D2CorX and points 17 18 DE= -4.47D-04 DEPred=-3.30D-04 R= 1.35D+00 SS= 1.41D+00 RLast= 3.52D-01 DXNew= 4.7383D+00 1.0562D+00 Trust test= 1.35D+00 RLast= 3.52D-01 DXMaxT set to 2.82D+00 ITU= 1 1 1 1 1 1 1 1 1 1 -1 0 0 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00091 0.00184 0.00247 0.01555 0.02074 Eigenvalues --- 0.03079 0.03131 0.03648 0.03829 0.04165 Eigenvalues --- 0.04299 0.04984 0.05403 0.09053 0.09325 Eigenvalues --- 0.12595 0.12919 0.14769 0.15717 0.15980 Eigenvalues --- 0.16003 0.16121 0.16310 0.18596 0.20873 Eigenvalues --- 0.22122 0.23229 0.29479 0.30270 0.31879 Eigenvalues --- 0.33831 0.33877 0.33880 0.33915 0.34658 Eigenvalues --- 0.36183 0.37237 0.37245 0.37316 0.37788 Eigenvalues --- 0.60513 0.68417 RFO step: Lambda=-4.69528100D-04 EMin= 9.05126435D-04 Quartic linear search produced a step of 0.76012. Iteration 1 RMS(Cart)= 0.08666411 RMS(Int)= 0.00427631 Iteration 2 RMS(Cart)= 0.00565161 RMS(Int)= 0.00002874 Iteration 3 RMS(Cart)= 0.00001161 RMS(Int)= 0.00002673 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002673 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05190 -0.00022 -0.00047 0.00003 -0.00043 2.05147 R2 2.04865 0.00054 0.00042 0.00084 0.00127 2.04991 R3 2.93348 -0.00018 0.00202 -0.00101 0.00101 2.93449 R4 2.85705 -0.00160 -0.00181 -0.00742 -0.00923 2.84782 R5 2.05011 0.00000 0.00002 0.00006 0.00008 2.05019 R6 2.05262 -0.00035 -0.00058 -0.00136 -0.00194 2.05068 R7 2.84287 0.00251 -0.00186 0.00718 0.00532 2.84819 R8 2.48558 0.00112 -0.00075 -0.00130 -0.00205 2.48353 R9 2.03577 -0.00003 0.00046 -0.00007 0.00039 2.03616 R10 2.02820 0.00004 -0.00004 -0.00015 -0.00019 2.02801 R11 2.03019 0.00028 0.00005 0.00051 0.00056 2.03075 R12 2.48635 0.00089 -0.00104 -0.00140 -0.00244 2.48390 R13 2.03317 0.00052 0.00054 0.00196 0.00250 2.03567 R14 2.02862 -0.00001 -0.00006 -0.00037 -0.00043 2.02819 R15 2.03096 0.00001 -0.00008 -0.00045 -0.00053 2.03042 A1 1.87468 -0.00033 0.00093 0.00377 0.00465 1.87933 A2 1.88751 0.00087 0.00098 0.00330 0.00433 1.89184 A3 1.91131 0.00114 0.00512 0.00509 0.01021 1.92152 A4 1.90948 0.00075 0.00104 0.00095 0.00191 1.91139 A5 1.91411 0.00119 -0.00091 0.00368 0.00267 1.91678 A6 1.96444 -0.00349 -0.00676 -0.01591 -0.02270 1.94175 A7 1.90852 0.00013 0.00286 -0.00029 0.00256 1.91109 A8 1.89415 -0.00035 0.00085 -0.00096 -0.00011 1.89404 A9 1.94070 0.00000 -0.00429 -0.00076 -0.00504 1.93566 A10 1.88015 -0.00008 0.00055 -0.00099 -0.00044 1.87971 A11 1.92014 -0.00001 0.00055 0.00030 0.00086 1.92100 A12 1.91898 0.00030 -0.00035 0.00266 0.00231 1.92129 A13 2.18418 -0.00077 0.00071 -0.00368 -0.00302 2.18116 A14 2.01178 0.00061 -0.00123 0.00521 0.00393 2.01571 A15 2.08690 0.00017 0.00030 -0.00097 -0.00071 2.08619 A16 2.12679 -0.00002 -0.00032 -0.00110 -0.00145 2.12534 A17 2.12580 0.00010 -0.00004 0.00031 0.00025 2.12606 A18 2.03059 -0.00009 0.00039 0.00078 0.00115 2.03174 A19 2.17276 0.00035 0.00052 0.00425 0.00477 2.17753 A20 2.02696 -0.00116 -0.00063 -0.00712 -0.00776 2.01920 A21 2.08347 0.00081 0.00011 0.00289 0.00299 2.08646 A22 2.12596 0.00020 0.00048 -0.00024 0.00018 2.12614 A23 2.12934 -0.00038 -0.00123 -0.00220 -0.00348 2.12585 A24 2.02788 0.00019 0.00081 0.00249 0.00325 2.03113 D1 -1.06980 0.00003 0.00267 -0.01831 -0.01563 -1.08543 D2 -3.11633 0.00025 -0.00005 -0.01642 -0.01647 -3.13280 D3 1.05402 0.00011 0.00250 -0.01862 -0.01613 1.03790 D4 -3.10658 -0.00047 0.00046 -0.02516 -0.02469 -3.13127 D5 1.13007 -0.00025 -0.00227 -0.02327 -0.02553 1.10454 D6 -0.98276 -0.00039 0.00028 -0.02547 -0.02518 -1.00794 D7 1.04397 -0.00016 0.00549 -0.01975 -0.01427 1.02970 D8 -1.00257 0.00006 0.00277 -0.01786 -0.01511 -1.01768 D9 -3.11540 -0.00008 0.00532 -0.02007 -0.01476 -3.13016 D10 -2.30095 -0.00040 0.04823 0.11995 0.16814 -2.13281 D11 0.83757 0.00016 0.04442 0.12652 0.17089 1.00846 D12 -0.24788 0.00057 0.05184 0.12968 0.18152 -0.06637 D13 2.89063 0.00113 0.04802 0.13624 0.18427 3.07490 D14 1.88213 0.00000 0.04786 0.12267 0.17057 2.05271 D15 -1.26253 0.00056 0.04404 0.12924 0.17332 -1.08921 D16 -2.03528 -0.00018 0.10309 -0.09484 0.00825 -2.02704 D17 1.07857 0.00013 0.08989 -0.07117 0.01873 1.09730 D18 0.08175 -0.00002 0.10423 -0.09551 0.00872 0.09047 D19 -3.08758 0.00029 0.09103 -0.07184 0.01920 -3.06838 D20 2.14970 0.00006 0.10503 -0.09491 0.01012 2.15982 D21 -1.01963 0.00038 0.09183 -0.07124 0.02060 -0.99903 D22 3.11431 0.00056 -0.01108 0.02139 0.01030 3.12462 D23 -0.02823 0.00037 -0.00535 0.00592 0.00056 -0.02767 D24 0.00156 0.00022 0.00266 -0.00331 -0.00063 0.00093 D25 -3.14098 0.00003 0.00839 -0.01878 -0.01038 3.13182 D26 3.12354 0.00122 0.00262 0.01557 0.01820 -3.14145 D27 -0.02384 0.00165 0.00971 0.02710 0.03681 0.01297 D28 -0.01488 0.00064 0.00655 0.00882 0.01536 0.00048 D29 3.12092 0.00108 0.01364 0.02035 0.03398 -3.12828 Item Value Threshold Converged? Maximum Force 0.003492 0.000450 NO RMS Force 0.000775 0.000300 NO Maximum Displacement 0.358446 0.001800 NO RMS Displacement 0.087074 0.001200 NO Predicted change in Energy=-3.802847D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.567845 -0.360300 -0.219463 2 1 0 0.248402 -0.544511 -1.240509 3 1 0 0.740316 -1.322678 0.250435 4 6 0 -0.574455 0.383086 0.524794 5 1 0 -0.753797 1.341063 0.048188 6 1 0 -0.253723 0.576232 1.543336 7 6 0 -1.838368 -0.437991 0.527126 8 6 0 -2.962666 -0.091711 -0.058742 9 1 0 -1.777453 -1.381530 1.043853 10 1 0 -3.829188 -0.724478 -0.037475 11 1 0 -3.066834 0.844208 -0.576454 12 6 0 1.840300 0.447084 -0.212728 13 6 0 2.965200 0.068400 0.351992 14 1 0 1.792341 1.398544 -0.715571 15 1 0 3.845075 0.682541 0.328237 16 1 0 3.057013 -0.877944 0.852447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085593 0.000000 3 H 1.084768 1.752266 0.000000 4 C 1.552865 2.157272 2.171065 0.000000 5 H 2.170947 2.494100 3.060848 1.084913 0.000000 6 H 2.158594 3.042694 2.503111 1.085174 1.752286 7 C 2.520574 2.736876 2.740227 1.507199 2.137921 8 C 3.544359 3.451458 3.914454 2.503897 2.635028 9 H 2.852946 3.165912 2.640481 2.197839 3.074366 10 H 4.415841 4.255164 4.617479 3.483696 3.705648 11 H 3.845669 3.655174 4.457974 2.763573 2.446872 12 C 1.507002 2.138629 2.134605 2.525683 2.756196 13 C 2.501530 3.208225 2.625931 3.557814 3.942450 14 H 2.199783 2.536685 3.073267 2.858563 2.658844 15 H 3.482488 4.111286 3.696820 4.434021 4.654213 16 H 2.759149 3.518513 2.434602 3.858123 4.482533 6 7 8 9 10 6 H 0.000000 7 C 2.138324 0.000000 8 C 3.217324 1.314229 0.000000 9 H 2.530626 1.077489 2.069802 0.000000 10 H 4.120044 2.089070 1.073176 2.410519 0.000000 11 H 3.532551 2.090706 1.074625 3.040034 1.825502 12 C 2.735940 3.855300 4.835545 4.243932 5.791922 13 C 3.469677 4.833360 5.944235 5.007367 6.851573 14 H 3.156776 4.254316 5.026169 4.854669 6.047200 15 H 4.276436 5.796263 6.862547 6.032024 7.810746 16 H 3.681430 4.925865 6.138808 4.864390 6.945162 11 12 13 14 15 11 H 0.000000 12 C 4.936594 0.000000 13 C 6.152180 1.314424 0.000000 14 H 4.892670 1.077231 2.069921 0.000000 15 H 6.972738 2.089786 1.073272 2.411620 0.000000 16 H 6.519898 2.090619 1.074454 3.039814 1.825089 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 0.545346 -0.199592 -0.503649 2 1 0 0.221916 0.098577 -1.496120 3 1 0 0.649404 -1.279356 -0.501640 4 6 0 -0.550089 0.217873 0.514750 5 1 0 -0.661247 1.297032 0.504945 6 1 0 -0.224756 -0.071263 1.508813 7 6 0 -1.866178 -0.440509 0.189032 8 6 0 -2.960325 0.196573 -0.163342 9 1 0 -1.872510 -1.516582 0.243890 10 1 0 -3.867447 -0.326108 -0.399227 11 1 0 -2.997651 1.268978 -0.221424 12 6 0 1.868971 0.442005 -0.175893 13 6 0 2.961705 -0.215049 0.143363 14 1 0 1.888657 1.518342 -0.215099 15 1 0 3.880919 0.291126 0.368630 16 1 0 2.986134 -1.288543 0.181656 --------------------------------------------------------------------- Rotational constants (GHZ): 16.1194879 1.3627083 1.3442231 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.2104497679 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. DSYEVD returned Info= 112 IAlg= 4 N= 74 NDim= 74 NE2= 401127 trying DSYEV. SCF Done: E(RHF) = -231.692469954 A.U. after 12 cycles Convg = 0.6555D-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 -0.000183295 0.000930216 0.000806477 2 1 -0.000006694 0.000262864 -0.000060166 3 1 -0.000317323 -0.000006389 0.000092657 4 6 0.000012210 -0.000779685 -0.000621129 5 1 0.000048008 -0.000152847 -0.000048393 6 1 0.000240204 -0.000243165 0.000274653 7 6 0.000753907 -0.001134173 0.001791597 8 6 -0.002043889 0.001034226 -0.000619863 9 1 0.000296252 0.000236170 -0.000233332 10 1 -0.000271613 0.000098653 -0.000155102 11 1 -0.000047053 -0.000231882 -0.000473722 12 6 -0.000175290 0.000476646 -0.002594354 13 6 0.002056763 -0.000642036 0.000579869 14 1 -0.000520933 0.000016695 0.000412156 15 1 0.000077640 0.000068741 0.000410526 16 1 0.000081106 0.000065965 0.000438128 ------------------------------------------------------------------- Cartesian Forces: Max 0.002594354 RMS 0.000750255 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002815171 RMS 0.000639228 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 18 19 DE= -2.76D-04 DEPred=-3.80D-04 R= 7.26D-01 SS= 1.41D+00 RLast= 4.39D-01 DXNew= 4.7383D+00 1.3163D+00 Trust test= 7.26D-01 RLast= 4.39D-01 DXMaxT set to 2.82D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 -1 0 0 0 1 1 1 0 Eigenvalues --- 0.00132 0.00185 0.00244 0.01542 0.02046 Eigenvalues --- 0.03096 0.03209 0.03259 0.03962 0.04191 Eigenvalues --- 0.04438 0.04997 0.05377 0.08963 0.09218 Eigenvalues --- 0.12558 0.12793 0.14637 0.15779 0.15951 Eigenvalues --- 0.16004 0.16131 0.16220 0.19125 0.20120 Eigenvalues --- 0.22120 0.24006 0.29711 0.30254 0.32111 Eigenvalues --- 0.33858 0.33874 0.33885 0.33909 0.34891 Eigenvalues --- 0.36251 0.37228 0.37261 0.37308 0.37816 Eigenvalues --- 0.60513 0.68427 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 RFO step: Lambda=-4.90718139D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.81222 0.18778 Iteration 1 RMS(Cart)= 0.04049859 RMS(Int)= 0.00060952 Iteration 2 RMS(Cart)= 0.00086276 RMS(Int)= 0.00001985 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00001985 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05147 0.00001 0.00008 -0.00059 -0.00051 2.05096 R2 2.04991 0.00000 -0.00024 0.00036 0.00012 2.05004 R3 2.93449 0.00014 -0.00019 0.00077 0.00058 2.93507 R4 2.84782 0.00127 0.00173 0.00275 0.00448 2.85230 R5 2.05019 -0.00012 -0.00001 -0.00040 -0.00042 2.04977 R6 2.05068 0.00029 0.00036 0.00036 0.00073 2.05141 R7 2.84819 0.00110 -0.00100 0.00456 0.00356 2.85175 R8 2.48353 0.00282 0.00039 0.00405 0.00443 2.48797 R9 2.03616 -0.00030 -0.00007 -0.00106 -0.00113 2.03503 R10 2.02801 0.00016 0.00004 0.00038 0.00042 2.02843 R11 2.03075 0.00003 -0.00011 0.00014 0.00003 2.03078 R12 2.48390 0.00266 0.00046 0.00383 0.00429 2.48819 R13 2.03567 -0.00015 -0.00047 -0.00016 -0.00063 2.03504 R14 2.02819 0.00009 0.00008 0.00007 0.00015 2.02834 R15 2.03042 0.00015 0.00010 0.00043 0.00053 2.03096 A1 1.87933 0.00024 -0.00087 0.00194 0.00107 1.88041 A2 1.89184 -0.00027 -0.00081 -0.00069 -0.00151 1.89033 A3 1.92152 -0.00051 -0.00192 0.00053 -0.00139 1.92013 A4 1.91139 -0.00062 -0.00036 -0.00224 -0.00259 1.90881 A5 1.91678 -0.00001 -0.00050 0.00457 0.00409 1.92087 A6 1.94175 0.00114 0.00426 -0.00401 0.00026 1.94201 A7 1.91109 -0.00061 -0.00048 -0.00136 -0.00184 1.90924 A8 1.89404 -0.00064 0.00002 -0.00367 -0.00365 1.89038 A9 1.93566 0.00185 0.00095 0.00641 0.00736 1.94302 A10 1.87971 0.00038 0.00008 0.00077 0.00085 1.88056 A11 1.92100 -0.00055 -0.00016 -0.00146 -0.00162 1.91938 A12 1.92129 -0.00048 -0.00043 -0.00090 -0.00133 1.91996 A13 2.18116 -0.00019 0.00057 -0.00381 -0.00324 2.17791 A14 2.01571 -0.00018 -0.00074 0.00031 -0.00043 2.01528 A15 2.08619 0.00037 0.00013 0.00360 0.00373 2.08992 A16 2.12534 0.00025 0.00027 0.00158 0.00185 2.12719 A17 2.12606 0.00008 -0.00005 0.00028 0.00023 2.12629 A18 2.03174 -0.00033 -0.00022 -0.00183 -0.00204 2.02970 A19 2.17753 0.00043 -0.00090 0.00106 0.00008 2.17761 A20 2.01920 -0.00062 0.00146 -0.00467 -0.00330 2.01590 A21 2.08646 0.00020 -0.00056 0.00362 0.00297 2.08943 A22 2.12614 0.00015 -0.00003 0.00146 0.00142 2.12756 A23 2.12585 0.00012 0.00065 -0.00049 0.00016 2.12601 A24 2.03113 -0.00026 -0.00061 -0.00090 -0.00152 2.02961 D1 -1.08543 -0.00019 0.00294 -0.01609 -0.01316 -1.09858 D2 -3.13280 0.00006 0.00309 -0.01416 -0.01107 3.13931 D3 1.03790 -0.00007 0.00303 -0.01465 -0.01162 1.02628 D4 -3.13127 0.00002 0.00464 -0.01678 -0.01215 3.13977 D5 1.10454 0.00028 0.00479 -0.01485 -0.01006 1.09448 D6 -1.00794 0.00014 0.00473 -0.01533 -0.01061 -1.01855 D7 1.02970 -0.00029 0.00268 -0.01839 -0.01571 1.01399 D8 -1.01768 -0.00004 0.00284 -0.01646 -0.01362 -1.03130 D9 -3.13016 -0.00017 0.00277 -0.01695 -0.01417 3.13886 D10 -2.13281 -0.00029 -0.03157 -0.04443 -0.07598 -2.20879 D11 1.00846 0.00017 -0.03209 -0.01939 -0.05148 0.95697 D12 -0.06637 -0.00030 -0.03408 -0.03894 -0.07301 -0.13938 D13 3.07490 0.00015 -0.03460 -0.01389 -0.04851 3.02639 D14 2.05271 -0.00035 -0.03203 -0.04132 -0.07333 1.97937 D15 -1.08921 0.00011 -0.03255 -0.01627 -0.04884 -1.13805 D16 -2.02704 0.00010 -0.00155 0.07400 0.07246 -1.95458 D17 1.09730 0.00005 -0.00352 0.08066 0.07714 1.17444 D18 0.09047 0.00019 -0.00164 0.07555 0.07392 0.16439 D19 -3.06838 0.00014 -0.00361 0.08221 0.07860 -2.98978 D20 2.15982 0.00001 -0.00190 0.07505 0.07315 2.23297 D21 -0.99903 -0.00003 -0.00387 0.08171 0.07783 -0.92120 D22 3.12462 -0.00003 -0.00193 0.00749 0.00556 3.13018 D23 -0.02767 0.00039 -0.00010 0.01110 0.01100 -0.01667 D24 0.00093 0.00002 0.00012 0.00062 0.00073 0.00166 D25 3.13182 0.00045 0.00195 0.00423 0.00618 3.13800 D26 -3.14145 0.00054 -0.00342 0.02599 0.02260 -3.11885 D27 0.01297 -0.00010 -0.00691 0.01870 0.01181 0.02478 D28 0.00048 0.00008 -0.00289 0.00005 -0.00286 -0.00238 D29 -3.12828 -0.00056 -0.00638 -0.00725 -0.01365 3.14125 Item Value Threshold Converged? Maximum Force 0.002815 0.000450 NO RMS Force 0.000639 0.000300 NO Maximum Displacement 0.107719 0.001800 NO RMS Displacement 0.040592 0.001200 NO Predicted change in Energy=-8.824128D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.561156 -0.363741 -0.238451 2 1 0 0.218285 -0.521540 -1.256029 3 1 0 0.737736 -1.337644 0.205618 4 6 0 -0.562998 0.364630 0.547744 5 1 0 -0.738612 1.339241 0.105190 6 1 0 -0.221015 0.520414 1.566183 7 6 0 -1.840589 -0.438542 0.549308 8 6 0 -2.947731 -0.089899 -0.072023 9 1 0 -1.805181 -1.363826 1.099114 10 1 0 -3.828380 -0.703146 -0.048131 11 1 0 -3.021169 0.827137 -0.627458 12 6 0 1.837193 0.442437 -0.242421 13 6 0 2.953600 0.084094 0.356668 14 1 0 1.789561 1.383347 -0.764080 15 1 0 3.829759 0.703927 0.341313 16 1 0 3.038392 -0.846875 0.886918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085322 0.000000 3 H 1.084834 1.752788 0.000000 4 C 1.553174 2.156223 2.169492 0.000000 5 H 2.169708 2.496212 3.058660 1.084693 0.000000 6 H 2.156439 3.040318 2.494538 1.085559 1.752964 7 C 2.528743 2.739543 2.752139 1.509082 2.138248 8 C 3.523489 3.407616 3.900849 2.505526 2.637054 9 H 2.896343 3.217229 2.695449 2.198770 3.071160 10 H 4.406749 4.226996 4.616967 3.486822 3.706955 11 H 3.795071 3.564841 4.416973 2.763623 2.451344 12 C 1.509375 2.139513 2.139681 2.528109 2.749520 13 C 2.505697 3.232573 2.637084 3.532942 3.907821 14 H 2.199451 2.517840 3.074158 2.879792 2.673806 15 H 3.487092 4.134732 3.707699 4.410675 4.618375 16 H 2.763436 3.556834 2.449091 3.814813 4.433504 6 7 8 9 10 6 H 0.000000 7 C 2.139311 0.000000 8 C 3.239010 1.316574 0.000000 9 H 2.505613 1.076890 2.073613 0.000000 10 H 4.137172 2.092429 1.073398 2.417851 0.000000 11 H 3.570294 2.092962 1.074642 3.043024 1.824548 12 C 2.741049 3.863812 4.817460 4.281261 5.783496 13 C 3.425126 4.826439 5.919440 5.029284 6.839507 14 H 3.196435 4.268754 5.009126 4.892916 6.035503 15 H 4.235889 5.788035 6.836328 6.049993 7.796063 16 H 3.599252 4.907665 6.109522 4.875702 6.931633 11 12 13 14 15 11 H 0.000000 12 C 4.888755 0.000000 13 C 6.100695 1.316693 0.000000 14 H 4.844704 1.076898 2.073432 0.000000 15 H 6.920181 2.092711 1.073351 2.417832 0.000000 16 H 6.466369 2.092991 1.074736 3.042904 1.824536 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 0.537745 -0.135184 -0.539189 2 1 0 0.193986 0.296795 -1.473613 3 1 0 0.641530 -1.204751 -0.687911 4 6 0 -0.539722 0.131603 0.547199 5 1 0 -0.642508 1.200897 0.697550 6 1 0 -0.196997 -0.302477 1.481304 7 6 0 -1.870445 -0.464527 0.158442 8 6 0 -2.944681 0.232099 -0.148311 9 1 0 -1.905038 -1.540465 0.129239 10 1 0 -3.866342 -0.241264 -0.428761 11 1 0 -2.948549 1.306526 -0.127134 12 6 0 1.867152 0.464865 -0.150819 13 6 0 2.950153 -0.228665 0.131681 14 1 0 1.890389 1.539743 -0.089123 15 1 0 3.867719 0.245983 0.422992 16 1 0 2.964601 -1.302130 0.081444 --------------------------------------------------------------------- Rotational constants (GHZ): 15.6941895 1.3692551 1.3528735 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.1663283222 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.692511111 A.U. after 11 cycles Convg = 0.5416D-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 0.000207256 0.000018465 -0.000036003 2 1 -0.000003255 -0.000073421 -0.000064523 3 1 0.000118920 0.000092787 -0.000061510 4 6 -0.000024348 -0.000007656 -0.000257193 5 1 0.000063326 0.000015971 -0.000079221 6 1 -0.000155084 0.000098873 -0.000125738 7 6 -0.000457141 0.000457621 0.000490133 8 6 0.000422625 -0.000189914 0.000364057 9 1 -0.000074621 -0.000199716 -0.000367830 10 1 0.000095348 -0.000109506 -0.000146423 11 1 0.000028316 0.000065347 0.000049151 12 6 0.000307868 -0.000332361 0.000720863 13 6 -0.000566430 0.000133465 -0.000300040 14 1 0.000057006 -0.000009091 -0.000000384 15 1 0.000027410 -0.000012299 -0.000171433 16 1 -0.000047195 0.000051435 -0.000013907 ------------------------------------------------------------------- Cartesian Forces: Max 0.000720863 RMS 0.000234367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000764863 RMS 0.000157949 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 18 19 20 DE= -4.12D-05 DEPred=-8.82D-05 R= 4.66D-01 Trust test= 4.66D-01 RLast= 2.47D-01 DXMaxT set to 2.82D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 -1 0 0 0 1 1 1 0 Eigenvalues --- 0.00177 0.00217 0.00247 0.01617 0.02017 Eigenvalues --- 0.03040 0.03185 0.03338 0.03959 0.04154 Eigenvalues --- 0.04447 0.05000 0.05357 0.08996 0.09232 Eigenvalues --- 0.12608 0.12811 0.14537 0.15779 0.15903 Eigenvalues --- 0.16004 0.16082 0.16221 0.19082 0.19727 Eigenvalues --- 0.22141 0.23862 0.29625 0.30201 0.31837 Eigenvalues --- 0.33855 0.33863 0.33880 0.33912 0.34740 Eigenvalues --- 0.36228 0.37225 0.37268 0.37352 0.37792 Eigenvalues --- 0.60511 0.68622 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 RFO step: Lambda=-5.31649191D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.62833 0.32419 0.04747 Iteration 1 RMS(Cart)= 0.02081392 RMS(Int)= 0.00020475 Iteration 2 RMS(Cart)= 0.00025620 RMS(Int)= 0.00000746 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000746 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05096 0.00007 0.00021 0.00020 0.00041 2.05137 R2 2.05004 -0.00009 -0.00011 -0.00006 -0.00017 2.04987 R3 2.93507 0.00010 -0.00026 -0.00019 -0.00045 2.93462 R4 2.85230 -0.00028 -0.00123 0.00065 -0.00058 2.85172 R5 2.04977 0.00004 0.00015 -0.00006 0.00009 2.04986 R6 2.05141 -0.00015 -0.00018 0.00009 -0.00008 2.05133 R7 2.85175 -0.00002 -0.00157 0.00171 0.00014 2.85189 R8 2.48797 -0.00065 -0.00155 0.00089 -0.00065 2.48731 R9 2.03503 -0.00002 0.00040 -0.00037 0.00003 2.03506 R10 2.02843 -0.00002 -0.00015 0.00011 -0.00004 2.02839 R11 2.03078 0.00003 -0.00004 0.00012 0.00009 2.03086 R12 2.48819 -0.00076 -0.00148 0.00066 -0.00081 2.48738 R13 2.03504 -0.00001 0.00011 -0.00010 0.00002 2.03506 R14 2.02834 0.00002 -0.00003 0.00010 0.00006 2.02840 R15 2.03096 -0.00006 -0.00017 0.00007 -0.00010 2.03086 A1 1.88041 -0.00001 -0.00062 0.00015 -0.00047 1.87994 A2 1.89033 -0.00003 0.00036 0.00028 0.00064 1.89096 A3 1.92013 0.00002 0.00003 -0.00016 -0.00013 1.92000 A4 1.90881 0.00010 0.00087 -0.00055 0.00032 1.90913 A5 1.92087 -0.00015 -0.00165 -0.00002 -0.00166 1.91921 A6 1.94201 0.00007 0.00098 0.00031 0.00129 1.94329 A7 1.90924 0.00001 0.00056 -0.00053 0.00004 1.90928 A8 1.89038 0.00005 0.00136 -0.00083 0.00053 1.89092 A9 1.94302 -0.00005 -0.00250 0.00322 0.00072 1.94374 A10 1.88056 -0.00003 -0.00030 -0.00028 -0.00057 1.87999 A11 1.91938 0.00007 0.00056 -0.00052 0.00004 1.91942 A12 1.91996 -0.00004 0.00038 -0.00117 -0.00079 1.91917 A13 2.17791 -0.00009 0.00135 -0.00132 0.00002 2.17793 A14 2.01528 0.00025 -0.00003 0.00093 0.00089 2.01617 A15 2.08992 -0.00015 -0.00135 0.00030 -0.00107 2.08886 A16 2.12719 -0.00001 -0.00062 0.00038 -0.00025 2.12694 A17 2.12629 -0.00005 -0.00010 0.00011 0.00001 2.12630 A18 2.02970 0.00006 0.00070 -0.00046 0.00025 2.02994 A19 2.17761 0.00008 -0.00026 0.00079 0.00056 2.17817 A20 2.01590 0.00001 0.00160 -0.00157 0.00005 2.01595 A21 2.08943 -0.00009 -0.00125 0.00072 -0.00050 2.08893 A22 2.12756 -0.00007 -0.00054 0.00001 -0.00052 2.12704 A23 2.12601 0.00000 0.00011 0.00012 0.00023 2.12624 A24 2.02961 0.00007 0.00041 -0.00013 0.00029 2.02990 D1 -1.09858 -0.00002 0.00563 -0.00459 0.00104 -1.09755 D2 3.13931 -0.00001 0.00490 -0.00350 0.00140 3.14071 D3 1.02628 0.00004 0.00508 -0.00350 0.00158 1.02786 D4 3.13977 -0.00004 0.00569 -0.00463 0.00106 3.14083 D5 1.09448 -0.00004 0.00495 -0.00353 0.00142 1.09590 D6 -1.01855 0.00001 0.00514 -0.00353 0.00160 -1.01695 D7 1.01399 0.00003 0.00652 -0.00442 0.00209 1.01608 D8 -1.03130 0.00004 0.00578 -0.00333 0.00245 -1.02885 D9 3.13886 0.00009 0.00597 -0.00333 0.00264 3.14149 D10 -2.20879 0.00013 0.02026 0.00786 0.02811 -2.18068 D11 0.95697 0.00001 0.01102 0.01115 0.02218 0.97916 D12 -0.13938 0.00004 0.01852 0.00792 0.02643 -0.11294 D13 3.02639 -0.00008 0.00928 0.01122 0.02051 3.04689 D14 1.97937 0.00011 0.01916 0.00742 0.02657 2.00594 D15 -1.13805 -0.00001 0.00992 0.01071 0.02064 -1.11741 D16 -1.95458 -0.00001 -0.02732 -0.01493 -0.04225 -1.99684 D17 1.17444 -0.00024 -0.02956 -0.02299 -0.05255 1.12189 D18 0.16439 0.00001 -0.02789 -0.01382 -0.04170 0.12268 D19 -2.98978 -0.00021 -0.03012 -0.02187 -0.05199 -3.04178 D20 2.23297 -0.00001 -0.02767 -0.01520 -0.04287 2.19011 D21 -0.92120 -0.00024 -0.02991 -0.02325 -0.05316 -0.97435 D22 3.13018 -0.00029 -0.00256 -0.00614 -0.00869 3.12148 D23 -0.01667 -0.00017 -0.00412 0.00165 -0.00246 -0.01913 D24 0.00166 -0.00006 -0.00024 0.00223 0.00198 0.00365 D25 3.13800 0.00006 -0.00180 0.01002 0.00822 -3.13697 D26 -3.11885 -0.00020 -0.00926 0.00288 -0.00640 -3.12525 D27 0.02478 -0.00008 -0.00614 0.00093 -0.00521 0.01957 D28 -0.00238 -0.00007 0.00033 -0.00058 -0.00023 -0.00261 D29 3.14125 0.00004 0.00346 -0.00252 0.00095 -3.14098 Item Value Threshold Converged? Maximum Force 0.000765 0.000450 NO RMS Force 0.000158 0.000300 YES Maximum Displacement 0.074531 0.001800 NO RMS Displacement 0.020803 0.001200 NO Predicted change in Energy=-2.514267D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.566459 -0.366489 -0.230291 2 1 0 0.234320 -0.539966 -1.249107 3 1 0 0.742768 -1.333480 0.228524 4 6 0 -0.567630 0.368101 0.535101 5 1 0 -0.743529 1.335443 0.076876 6 1 0 -0.235807 0.540752 1.554133 7 6 0 -1.842043 -0.440238 0.538251 8 6 0 -2.958993 -0.083585 -0.059811 9 1 0 -1.793277 -1.381229 1.059674 10 1 0 -3.834299 -0.704619 -0.042537 11 1 0 -3.044588 0.845416 -0.593274 12 6 0 1.840453 0.442347 -0.233209 13 6 0 2.960521 0.081802 0.356708 14 1 0 1.789893 1.385270 -0.750962 15 1 0 3.836457 0.701888 0.337134 16 1 0 3.049303 -0.851398 0.882256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085539 0.000000 3 H 1.084744 1.752592 0.000000 4 C 1.552935 2.156643 2.169450 0.000000 5 H 2.169561 2.496313 3.058632 1.084740 0.000000 6 H 2.156592 3.040909 2.495514 1.085514 1.752600 7 C 2.529225 2.741510 2.752283 1.509155 2.138374 8 C 3.540892 3.438017 3.917705 2.505306 2.634503 9 H 2.874381 3.185803 2.669197 2.199441 3.073788 10 H 4.417721 4.246950 4.628011 3.486476 3.705262 11 H 3.826243 3.619481 4.446010 2.763400 2.446242 12 C 1.509067 2.139311 2.138147 2.528771 2.751498 13 C 2.505407 3.224501 2.633986 3.544241 3.920448 14 H 2.199215 2.524775 3.073673 2.871674 2.665713 15 H 3.486586 4.127196 3.704785 4.421153 4.630918 16 H 2.763586 3.544548 2.445377 3.832741 4.451571 6 7 8 9 10 6 H 0.000000 7 C 2.138774 0.000000 8 C 3.226508 1.316228 0.000000 9 H 2.522739 1.076905 2.072684 0.000000 10 H 4.129098 2.091960 1.073378 2.416287 0.000000 11 H 3.548722 2.092694 1.074687 3.042362 1.824708 12 C 2.741374 3.864568 4.831290 4.266260 5.792642 13 C 3.443977 4.834264 5.936455 5.023268 6.851820 14 H 3.182788 4.264447 5.018680 4.875554 6.041609 15 H 4.253280 5.795711 6.852202 6.046102 7.807875 16 H 3.630626 4.920636 6.129979 4.874708 6.946996 11 12 13 14 15 11 H 0.000000 12 C 4.914849 0.000000 13 C 6.127553 1.316262 0.000000 14 H 4.867085 1.076906 2.072759 0.000000 15 H 6.945145 2.092052 1.073384 2.416482 0.000000 16 H 6.495527 2.092691 1.074684 3.042400 1.824683 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 0.543516 -0.170708 -0.525626 2 1 0 0.209286 0.194400 -1.491743 3 1 0 0.649194 -1.247834 -0.598424 4 6 0 -0.544362 0.170379 0.528788 5 1 0 -0.649612 1.247498 0.602262 6 1 0 -0.210505 -0.195534 1.494702 7 6 0 -1.871074 -0.454088 0.171821 8 6 0 -2.955684 0.218964 -0.149237 9 1 0 -1.891408 -1.530798 0.169618 10 1 0 -3.871549 -0.274673 -0.413161 11 1 0 -2.972805 1.293433 -0.162434 12 6 0 1.869843 0.454106 -0.168204 13 6 0 2.957369 -0.218581 0.143767 14 1 0 1.888487 1.530832 -0.161810 15 1 0 3.873818 0.275307 0.405205 16 1 0 2.977451 -1.293069 0.147927 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9014308 1.3636795 1.3464481 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0817803683 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.692533465 A.U. after 11 cycles Convg = 0.2800D-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 -0.000019382 -0.000029462 0.000079863 2 1 0.000026447 0.000044031 -0.000027704 3 1 0.000027850 -0.000028563 -0.000028897 4 6 -0.000107406 0.000013047 0.000158582 5 1 -0.000039623 0.000006235 0.000001707 6 1 0.000043642 0.000034097 0.000016369 7 6 0.000162080 -0.000028431 -0.000461277 8 6 0.000141324 -0.000156534 -0.000179643 9 1 -0.000045480 0.000080865 0.000171468 10 1 -0.000044791 0.000063041 0.000115655 11 1 -0.000037090 0.000051633 0.000153938 12 6 0.000019322 -0.000129288 0.000083941 13 6 -0.000116408 0.000040965 -0.000044193 14 1 0.000010843 0.000014844 -0.000008803 15 1 -0.000000980 -0.000010423 -0.000038082 16 1 -0.000020348 0.000033945 0.000007077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000461277 RMS 0.000102253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000209730 RMS 0.000060720 Search for a local minimum. Step number 21 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 18 19 20 21 DE= -2.24D-05 DEPred=-2.51D-05 R= 8.89D-01 SS= 1.41D+00 RLast= 1.32D-01 DXNew= 4.7383D+00 3.9627D-01 Trust test= 8.89D-01 RLast= 1.32D-01 DXMaxT set to 2.82D+00 ITU= 1 0 1 1 1 1 1 1 1 1 1 1 1 -1 0 0 0 1 1 1 ITU= 0 Eigenvalues --- 0.00186 0.00199 0.00245 0.01878 0.02029 Eigenvalues --- 0.03165 0.03306 0.03638 0.03999 0.04173 Eigenvalues --- 0.04449 0.05005 0.05357 0.09007 0.09249 Eigenvalues --- 0.12639 0.12820 0.14620 0.15780 0.15923 Eigenvalues --- 0.15995 0.16101 0.16220 0.19240 0.20041 Eigenvalues --- 0.22096 0.23771 0.29651 0.30197 0.32075 Eigenvalues --- 0.33861 0.33870 0.33885 0.33911 0.34762 Eigenvalues --- 0.36252 0.37227 0.37271 0.37359 0.37792 Eigenvalues --- 0.60482 0.68908 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 RFO step: Lambda=-8.91409956D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.68048 0.18135 0.10937 0.02880 Iteration 1 RMS(Cart)= 0.00393563 RMS(Int)= 0.00000806 Iteration 2 RMS(Cart)= 0.00001088 RMS(Int)= 0.00000214 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000214 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05137 0.00001 -0.00005 0.00008 0.00003 2.05141 R2 2.04987 0.00002 0.00000 0.00003 0.00003 2.04990 R3 2.93462 -0.00003 0.00003 -0.00005 -0.00002 2.93460 R4 2.85172 -0.00012 -0.00017 -0.00014 -0.00031 2.85142 R5 2.04986 0.00001 0.00003 0.00001 0.00004 2.04990 R6 2.05133 0.00003 -0.00002 0.00007 0.00005 2.05138 R7 2.85189 -0.00015 -0.00069 0.00027 -0.00042 2.85147 R8 2.48731 -0.00010 -0.00034 0.00023 -0.00011 2.48720 R9 2.03506 0.00001 0.00014 -0.00009 0.00004 2.03510 R10 2.02839 0.00000 -0.00004 0.00004 0.00000 2.02839 R11 2.03086 -0.00003 -0.00005 -0.00001 -0.00006 2.03080 R12 2.48738 -0.00017 -0.00026 0.00006 -0.00021 2.48717 R13 2.03506 0.00002 0.00001 0.00002 0.00003 2.03509 R14 2.02840 -0.00001 -0.00003 0.00002 0.00000 2.02840 R15 2.03086 -0.00003 -0.00003 -0.00004 -0.00006 2.03080 A1 1.87994 0.00000 -0.00013 0.00013 0.00000 1.87994 A2 1.89096 0.00001 -0.00012 0.00005 -0.00007 1.89090 A3 1.92000 -0.00004 -0.00006 -0.00042 -0.00048 1.91951 A4 1.90913 0.00003 0.00020 0.00018 0.00038 1.90951 A5 1.91921 -0.00001 -0.00011 0.00009 -0.00002 1.91919 A6 1.94329 0.00000 0.00021 -0.00003 0.00018 1.94347 A7 1.90928 0.00007 0.00017 0.00009 0.00025 1.90954 A8 1.89092 0.00002 0.00034 -0.00033 0.00001 1.89092 A9 1.94374 -0.00015 -0.00110 0.00069 -0.00041 1.94333 A10 1.87999 -0.00003 0.00008 -0.00014 -0.00006 1.87993 A11 1.91942 0.00001 0.00019 -0.00031 -0.00012 1.91929 A12 1.91917 0.00008 0.00037 -0.00003 0.00034 1.91951 A13 2.17793 0.00006 0.00053 -0.00015 0.00037 2.17831 A14 2.01617 -0.00004 -0.00034 0.00018 -0.00016 2.01601 A15 2.08886 -0.00002 -0.00015 0.00003 -0.00012 2.08874 A16 2.12694 0.00001 -0.00014 0.00016 0.00002 2.12697 A17 2.12630 -0.00002 -0.00004 -0.00002 -0.00006 2.12623 A18 2.02994 0.00001 0.00017 -0.00014 0.00003 2.02997 A19 2.17817 0.00003 -0.00033 0.00044 0.00012 2.17829 A20 2.01595 0.00000 0.00066 -0.00058 0.00009 2.01603 A21 2.08893 -0.00003 -0.00034 0.00012 -0.00021 2.08873 A22 2.12704 -0.00001 -0.00004 -0.00002 -0.00006 2.12699 A23 2.12624 0.00000 0.00000 -0.00002 -0.00001 2.12623 A24 2.02990 0.00002 0.00002 0.00004 0.00007 2.02997 D1 -1.09755 0.00004 0.00194 -0.00089 0.00105 -1.09650 D2 3.14071 0.00002 0.00156 -0.00058 0.00097 -3.14150 D3 1.02786 0.00000 0.00156 -0.00077 0.00080 1.02866 D4 3.14083 0.00002 0.00205 -0.00118 0.00087 -3.14148 D5 1.09590 0.00000 0.00167 -0.00087 0.00080 1.09670 D6 -1.01695 -0.00002 0.00168 -0.00106 0.00062 -1.01633 D7 1.01608 0.00000 0.00191 -0.00139 0.00052 1.01660 D8 -1.02885 -0.00001 0.00153 -0.00109 0.00044 -1.02840 D9 3.14149 -0.00003 0.00154 -0.00127 0.00027 -3.14143 D10 -2.18068 0.00000 -0.00332 -0.00175 -0.00508 -2.18576 D11 0.97916 -0.00001 -0.00490 -0.00042 -0.00532 0.97384 D12 -0.11294 -0.00003 -0.00359 -0.00179 -0.00538 -0.11832 D13 3.04689 -0.00004 -0.00516 -0.00046 -0.00562 3.04128 D14 2.00594 0.00001 -0.00327 -0.00152 -0.00479 2.00115 D15 -1.11741 0.00000 -0.00484 -0.00019 -0.00503 -1.12244 D16 -1.99684 -0.00007 0.00325 -0.00863 -0.00538 -2.00221 D17 1.12189 0.00006 0.00559 -0.00566 -0.00006 1.12183 D18 0.12268 -0.00008 0.00286 -0.00827 -0.00541 0.11727 D19 -3.04178 0.00006 0.00520 -0.00530 -0.00010 -3.04187 D20 2.19011 -0.00005 0.00330 -0.00865 -0.00535 2.18476 D21 -0.97435 0.00008 0.00564 -0.00567 -0.00003 -0.97439 D22 3.12148 0.00019 0.00171 0.00348 0.00519 3.12667 D23 -0.01913 -0.00007 -0.00075 0.00066 -0.00009 -0.01922 D24 0.00365 0.00005 -0.00072 0.00038 -0.00033 0.00331 D25 -3.13697 -0.00021 -0.00318 -0.00244 -0.00562 3.14060 D26 -3.12525 -0.00004 -0.00160 0.00077 -0.00084 -3.12608 D27 0.01957 -0.00003 -0.00103 0.00041 -0.00062 0.01895 D28 -0.00261 -0.00003 0.00003 -0.00062 -0.00059 -0.00320 D29 -3.14098 -0.00002 0.00060 -0.00097 -0.00037 -3.14135 Item Value Threshold Converged? Maximum Force 0.000210 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.013591 0.001800 NO RMS Displacement 0.003936 0.001200 NO Predicted change in Energy=-2.206814D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.567256 -0.367060 -0.232343 2 1 0 0.235659 -0.539491 -1.251531 3 1 0 0.743460 -1.334531 0.225534 4 6 0 -0.567138 0.367098 0.532993 5 1 0 -0.743438 1.334530 0.075067 6 1 0 -0.235536 0.539623 1.552149 7 6 0 -1.840963 -0.441760 0.535208 8 6 0 -2.959704 -0.083110 -0.058160 9 1 0 -1.791776 -1.382980 1.056227 10 1 0 -3.835908 -0.702780 -0.037675 11 1 0 -3.047390 0.848441 -0.586750 12 6 0 1.841221 0.441521 -0.234475 13 6 0 2.959516 0.083109 0.359844 14 1 0 1.792430 1.382524 -0.755908 15 1 0 3.835720 0.702799 0.339838 16 1 0 3.046600 -0.847918 0.889448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085557 0.000000 3 H 1.084758 1.752619 0.000000 4 C 1.552925 2.156598 2.169733 0.000000 5 H 2.169752 2.496087 3.058985 1.084759 0.000000 6 H 2.156609 3.040911 2.496156 1.085543 1.752601 7 C 2.528683 2.741232 2.751760 1.508935 2.138107 8 C 3.542656 3.441332 3.919178 2.505298 2.634253 9 H 2.873593 3.185548 2.668299 2.199155 3.073523 10 H 4.420233 4.251796 4.630227 3.486424 3.704958 11 H 3.829976 3.625838 4.449238 2.763542 2.445911 12 C 1.508905 2.138836 2.138001 2.528782 2.752043 13 C 2.505244 3.225455 2.634131 3.542305 3.919058 14 H 2.199140 2.522563 3.073428 2.874008 2.668979 15 H 3.486379 4.127490 3.704841 4.419860 4.630104 16 H 2.763473 3.546873 2.445818 3.829155 4.448671 6 7 8 9 10 6 H 0.000000 7 C 2.138850 0.000000 8 C 3.225210 1.316167 0.000000 9 H 2.522741 1.076928 2.072576 0.000000 10 H 4.127200 2.091920 1.073380 2.416147 0.000000 11 H 3.546376 2.092576 1.074656 3.042233 1.824700 12 C 2.741271 3.864075 4.832722 4.265370 5.794648 13 C 3.440692 4.832271 5.936289 5.020871 6.852258 14 H 3.185947 4.265741 5.021724 4.876308 6.045043 15 H 4.251053 5.794214 6.852287 6.044203 7.808459 16 H 3.624481 4.917186 6.128505 4.870728 6.946189 11 12 13 14 15 11 H 0.000000 12 C 4.918150 0.000000 13 C 6.129005 1.316153 0.000000 14 H 4.872137 1.076922 2.072552 0.000000 15 H 6.946724 2.091919 1.073382 2.416137 0.000000 16 H 6.495653 2.092557 1.074651 3.042204 1.824692 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 0.544044 0.169884 0.527473 2 1 0 0.210239 -0.196938 1.493107 3 1 0 0.649577 1.246916 0.602074 4 6 0 -0.543958 -0.170158 -0.527136 5 1 0 -0.649589 -1.247186 -0.601678 6 1 0 -0.210142 0.196567 -1.492788 7 6 0 -1.870183 0.454100 -0.168923 8 6 0 -2.956546 -0.218742 0.146348 9 1 0 -1.890111 1.530838 -0.165517 10 1 0 -3.873294 0.275031 0.406934 11 1 0 -2.975622 -1.293206 0.153261 12 6 0 1.870388 -0.454083 0.169325 13 6 0 2.956315 0.218985 -0.146903 14 1 0 1.890700 -1.530809 0.166397 15 1 0 3.873060 -0.274572 -0.407917 16 1 0 2.974817 1.293446 -0.154972 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9065969 1.3637539 1.3465193 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0903881787 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.692535250 A.U. after 14 cycles Convg = 0.3129D-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 0.000007597 0.000009858 0.000005523 2 1 0.000007686 0.000007153 -0.000001928 3 1 -0.000015344 -0.000002145 0.000007373 4 6 -0.000003439 -0.000032749 -0.000028362 5 1 0.000005925 -0.000002234 -0.000007787 6 1 -0.000004669 -0.000011132 0.000012764 7 6 -0.000017465 0.000048546 0.000021241 8 6 -0.000002166 0.000020274 0.000063408 9 1 0.000013258 -0.000011128 -0.000013435 10 1 0.000010483 -0.000011700 -0.000025195 11 1 0.000010086 -0.000015156 -0.000023807 12 6 -0.000001707 -0.000008402 -0.000003913 13 6 0.000001747 0.000004512 -0.000003570 14 1 -0.000007310 0.000006947 -0.000006036 15 1 -0.000005346 0.000001186 0.000005114 16 1 0.000000665 -0.000003831 -0.000001389 ------------------------------------------------------------------- Cartesian Forces: Max 0.000063408 RMS 0.000016481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000034059 RMS 0.000010689 Search for a local minimum. Step number 22 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 18 19 20 21 22 DE= -1.79D-06 DEPred=-2.21D-06 R= 8.09D-01 SS= 1.41D+00 RLast= 1.78D-02 DXNew= 4.7383D+00 5.3341D-02 Trust test= 8.09D-01 RLast= 1.78D-02 DXMaxT set to 2.82D+00 ITU= 1 1 0 1 1 1 1 1 1 1 1 1 1 1 -1 0 0 0 1 1 ITU= 1 0 Eigenvalues --- 0.00186 0.00205 0.00248 0.01895 0.02012 Eigenvalues --- 0.03166 0.03315 0.03922 0.04114 0.04365 Eigenvalues --- 0.04535 0.05001 0.05352 0.09022 0.09243 Eigenvalues --- 0.12664 0.12859 0.14582 0.15782 0.15905 Eigenvalues --- 0.15989 0.16087 0.16226 0.19195 0.19982 Eigenvalues --- 0.22123 0.23657 0.29668 0.30176 0.31901 Eigenvalues --- 0.33856 0.33860 0.33880 0.33913 0.34673 Eigenvalues --- 0.36231 0.37226 0.37268 0.37359 0.37771 Eigenvalues --- 0.60520 0.68228 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-2.49222123D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.84371 0.13254 0.01626 0.00524 0.00225 Iteration 1 RMS(Cart)= 0.00050205 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05141 0.00000 -0.00001 0.00000 -0.00001 2.05140 R2 2.04990 0.00000 0.00000 0.00001 0.00001 2.04991 R3 2.93460 -0.00002 0.00001 -0.00006 -0.00005 2.93455 R4 2.85142 -0.00001 0.00005 -0.00010 -0.00005 2.85137 R5 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R6 2.05138 0.00001 -0.00001 0.00003 0.00002 2.05140 R7 2.85147 -0.00003 0.00002 -0.00012 -0.00010 2.85138 R8 2.48720 -0.00002 0.00000 -0.00005 -0.00004 2.48715 R9 2.03510 0.00000 0.00000 0.00001 0.00001 2.03511 R10 2.02839 0.00000 0.00000 -0.00001 -0.00001 2.02839 R11 2.03080 0.00000 0.00001 -0.00001 -0.00001 2.03080 R12 2.48717 0.00000 0.00002 -0.00004 -0.00002 2.48715 R13 2.03509 0.00001 -0.00001 0.00003 0.00003 2.03512 R14 2.02840 0.00000 0.00000 -0.00001 -0.00001 2.02838 R15 2.03080 0.00000 0.00001 -0.00001 0.00000 2.03080 A1 1.87994 0.00000 -0.00001 0.00006 0.00005 1.88000 A2 1.89090 0.00001 0.00000 0.00000 0.00000 1.89089 A3 1.91951 -0.00001 0.00007 -0.00013 -0.00006 1.91945 A4 1.90951 -0.00001 -0.00005 -0.00001 -0.00007 1.90944 A5 1.91919 0.00002 0.00001 0.00018 0.00018 1.91937 A6 1.94347 -0.00001 -0.00001 -0.00009 -0.00010 1.94337 A7 1.90954 -0.00001 -0.00003 -0.00005 -0.00008 1.90945 A8 1.89092 0.00000 0.00001 -0.00002 -0.00001 1.89092 A9 1.94333 0.00002 0.00000 0.00002 0.00002 1.94335 A10 1.87993 0.00001 0.00002 0.00006 0.00007 1.88000 A11 1.91929 0.00000 0.00003 0.00001 0.00004 1.91934 A12 1.91951 -0.00002 -0.00003 -0.00001 -0.00004 1.91947 A13 2.17831 0.00001 -0.00003 0.00006 0.00004 2.17834 A14 2.01601 -0.00001 0.00000 -0.00005 -0.00006 2.01595 A15 2.08874 0.00000 0.00002 -0.00001 0.00001 2.08875 A16 2.12697 0.00000 -0.00001 0.00002 0.00001 2.12698 A17 2.12623 0.00000 0.00001 -0.00002 -0.00001 2.12622 A18 2.02997 0.00000 0.00000 0.00000 0.00001 2.02998 A19 2.17829 0.00001 -0.00004 0.00009 0.00004 2.17833 A20 2.01603 -0.00001 0.00003 -0.00009 -0.00006 2.01598 A21 2.08873 0.00000 0.00001 0.00000 0.00001 2.08874 A22 2.12699 0.00000 0.00001 -0.00002 -0.00001 2.12698 A23 2.12623 0.00000 0.00000 -0.00001 -0.00001 2.12622 A24 2.02997 0.00000 -0.00001 0.00003 0.00001 2.02998 D1 -1.09650 0.00000 -0.00005 -0.00004 -0.00010 -1.09660 D2 -3.14150 0.00000 -0.00007 -0.00007 -0.00014 3.14155 D3 1.02866 0.00001 -0.00004 -0.00005 -0.00009 1.02857 D4 -3.14148 0.00000 -0.00001 -0.00011 -0.00012 3.14158 D5 1.09670 0.00000 -0.00003 -0.00014 -0.00016 1.09653 D6 -1.01633 0.00001 0.00000 -0.00012 -0.00012 -1.01644 D7 1.01660 -0.00001 0.00002 -0.00026 -0.00024 1.01636 D8 -1.02840 -0.00001 0.00001 -0.00029 -0.00028 -1.02868 D9 -3.14143 0.00000 0.00003 -0.00027 -0.00023 3.14153 D10 -2.18576 0.00000 0.00032 -0.00046 -0.00014 -2.18591 D11 0.97384 0.00000 0.00030 -0.00034 -0.00004 0.97380 D12 -0.11832 0.00000 0.00035 -0.00036 -0.00001 -0.11833 D13 3.04128 0.00001 0.00034 -0.00024 0.00010 3.04138 D14 2.00115 0.00000 0.00028 -0.00032 -0.00003 2.00112 D15 -1.12244 0.00000 0.00027 -0.00020 0.00008 -1.12236 D16 -2.00221 0.00001 0.00128 -0.00035 0.00093 -2.00128 D17 1.12183 0.00000 0.00064 -0.00021 0.00043 1.12226 D18 0.11727 0.00001 0.00126 -0.00040 0.00087 0.11813 D19 -3.04187 -0.00001 0.00062 -0.00025 0.00037 -3.04151 D20 2.18476 0.00001 0.00128 -0.00033 0.00095 2.18571 D21 -0.97439 -0.00001 0.00064 -0.00018 0.00045 -0.97393 D22 3.12667 -0.00003 -0.00067 -0.00013 -0.00080 3.12587 D23 -0.01922 0.00002 -0.00001 0.00024 0.00023 -0.01900 D24 0.00331 -0.00002 0.00000 -0.00028 -0.00028 0.00303 D25 3.14060 0.00003 0.00066 0.00009 0.00075 3.14135 D26 -3.12608 0.00001 0.00007 0.00013 0.00021 -3.12588 D27 0.01895 0.00000 0.00005 0.00010 0.00015 0.01910 D28 -0.00320 0.00000 0.00008 0.00001 0.00009 -0.00310 D29 -3.14135 0.00000 0.00006 -0.00003 0.00003 -3.14131 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001748 0.001800 YES RMS Displacement 0.000502 0.001200 YES Predicted change in Energy=-5.195538D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0856 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0848 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5529 -DE/DX = 0.0 ! ! R4 R(1,12) 1.5089 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0848 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0855 -DE/DX = 0.0 ! ! R7 R(4,7) 1.5089 -DE/DX = 0.0 ! ! R8 R(7,8) 1.3162 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0769 -DE/DX = 0.0 ! ! R10 R(8,10) 1.0734 -DE/DX = 0.0 ! ! R11 R(8,11) 1.0747 -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) 1.0747 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.7127 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.3403 -DE/DX = 0.0 ! ! A3 A(2,1,12) 109.9801 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.4069 -DE/DX = 0.0 ! ! A5 A(3,1,12) 109.9613 -DE/DX = 0.0 ! ! A6 A(4,1,12) 111.3527 -DE/DX = 0.0 ! ! A7 A(1,4,5) 109.4083 -DE/DX = 0.0 ! ! A8 A(1,4,6) 108.342 -DE/DX = 0.0 ! ! A9 A(1,4,7) 111.3444 -DE/DX = 0.0 ! ! A10 A(5,4,6) 107.7121 -DE/DX = 0.0 ! ! A11 A(5,4,7) 109.9675 -DE/DX = 0.0 ! ! A12 A(6,4,7) 109.9799 -DE/DX = 0.0 ! ! A13 A(4,7,8) 124.8079 -DE/DX = 0.0 ! ! A14 A(4,7,9) 115.5088 -DE/DX = 0.0 ! ! A15 A(8,7,9) 119.6758 -DE/DX = 0.0 ! ! A16 A(7,8,10) 121.8664 -DE/DX = 0.0 ! ! A17 A(7,8,11) 121.8242 -DE/DX = 0.0 ! ! A18 A(10,8,11) 116.309 -DE/DX = 0.0 ! ! A19 A(1,12,13) 124.8066 -DE/DX = 0.0 ! ! A20 A(1,12,14) 115.5103 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.6752 -DE/DX = 0.0 ! ! A22 A(12,13,15) 121.8674 -DE/DX = 0.0 ! ! A23 A(12,13,16) 121.8239 -DE/DX = 0.0 ! ! A24 A(15,13,16) 116.3085 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -62.8247 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 180.0052 -DE/DX = 0.0 ! ! D3 D(2,1,4,7) 58.938 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 180.0062 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) 62.836 -DE/DX = 0.0 ! ! D6 D(3,1,4,7) -58.2312 -DE/DX = 0.0 ! ! D7 D(12,1,4,5) 58.2469 -DE/DX = 0.0 ! ! D8 D(12,1,4,6) -58.9233 -DE/DX = 0.0 ! ! D9 D(12,1,4,7) 180.0095 -DE/DX = 0.0 ! ! D10 D(2,1,12,13) -125.2348 -DE/DX = 0.0 ! ! D11 D(2,1,12,14) 55.7969 -DE/DX = 0.0 ! ! D12 D(3,1,12,13) -6.7795 -DE/DX = 0.0 ! ! D13 D(3,1,12,14) 174.2523 -DE/DX = 0.0 ! ! D14 D(4,1,12,13) 114.6574 -DE/DX = 0.0 ! ! D15 D(4,1,12,14) -64.3108 -DE/DX = 0.0 ! ! D16 D(1,4,7,8) -114.7184 -DE/DX = 0.0 ! ! D17 D(1,4,7,9) 64.276 -DE/DX = 0.0 ! ! D18 D(5,4,7,8) 6.719 -DE/DX = 0.0 ! ! D19 D(5,4,7,9) -174.2866 -DE/DX = 0.0 ! ! D20 D(6,4,7,8) 125.1773 -DE/DX = 0.0 ! ! D21 D(6,4,7,9) -55.8283 -DE/DX = 0.0 ! ! D22 D(4,7,8,10) 179.1452 -DE/DX = 0.0 ! ! D23 D(4,7,8,11) -1.1014 -DE/DX = 0.0 ! ! D24 D(9,7,8,10) 0.1898 -DE/DX = 0.0 ! ! D25 D(9,7,8,11) 179.9432 -DE/DX = 0.0 ! ! D26 D(1,12,13,15) -179.1115 -DE/DX = 0.0 ! ! D27 D(1,12,13,16) 1.0858 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) -0.1832 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) -179.9859 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.567256 -0.367060 -0.232343 2 1 0 0.235659 -0.539491 -1.251531 3 1 0 0.743460 -1.334531 0.225534 4 6 0 -0.567138 0.367098 0.532993 5 1 0 -0.743438 1.334530 0.075067 6 1 0 -0.235536 0.539623 1.552149 7 6 0 -1.840963 -0.441760 0.535208 8 6 0 -2.959704 -0.083110 -0.058160 9 1 0 -1.791776 -1.382980 1.056227 10 1 0 -3.835908 -0.702780 -0.037675 11 1 0 -3.047390 0.848441 -0.586750 12 6 0 1.841221 0.441521 -0.234475 13 6 0 2.959516 0.083109 0.359844 14 1 0 1.792430 1.382524 -0.755908 15 1 0 3.835720 0.702799 0.339838 16 1 0 3.046600 -0.847918 0.889448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085557 0.000000 3 H 1.084758 1.752619 0.000000 4 C 1.552925 2.156598 2.169733 0.000000 5 H 2.169752 2.496087 3.058985 1.084759 0.000000 6 H 2.156609 3.040911 2.496156 1.085543 1.752601 7 C 2.528683 2.741232 2.751760 1.508935 2.138107 8 C 3.542656 3.441332 3.919178 2.505298 2.634253 9 H 2.873593 3.185548 2.668299 2.199155 3.073523 10 H 4.420233 4.251796 4.630227 3.486424 3.704958 11 H 3.829976 3.625838 4.449238 2.763542 2.445911 12 C 1.508905 2.138836 2.138001 2.528782 2.752043 13 C 2.505244 3.225455 2.634131 3.542305 3.919058 14 H 2.199140 2.522563 3.073428 2.874008 2.668979 15 H 3.486379 4.127490 3.704841 4.419860 4.630104 16 H 2.763473 3.546873 2.445818 3.829155 4.448671 6 7 8 9 10 6 H 0.000000 7 C 2.138850 0.000000 8 C 3.225210 1.316167 0.000000 9 H 2.522741 1.076928 2.072576 0.000000 10 H 4.127200 2.091920 1.073380 2.416147 0.000000 11 H 3.546376 2.092576 1.074656 3.042233 1.824700 12 C 2.741271 3.864075 4.832722 4.265370 5.794648 13 C 3.440692 4.832271 5.936289 5.020871 6.852258 14 H 3.185947 4.265741 5.021724 4.876308 6.045043 15 H 4.251053 5.794214 6.852287 6.044203 7.808459 16 H 3.624481 4.917186 6.128505 4.870728 6.946189 11 12 13 14 15 11 H 0.000000 12 C 4.918150 0.000000 13 C 6.129005 1.316153 0.000000 14 H 4.872137 1.076922 2.072552 0.000000 15 H 6.946724 2.091919 1.073382 2.416137 0.000000 16 H 6.495653 2.092557 1.074651 3.042204 1.824692 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 0.544044 0.169884 0.527473 2 1 0 0.210239 -0.196938 1.493107 3 1 0 0.649577 1.246916 0.602074 4 6 0 -0.543958 -0.170158 -0.527136 5 1 0 -0.649589 -1.247186 -0.601678 6 1 0 -0.210142 0.196567 -1.492788 7 6 0 -1.870183 0.454100 -0.168923 8 6 0 -2.956546 -0.218742 0.146348 9 1 0 -1.890111 1.530838 -0.165517 10 1 0 -3.873294 0.275031 0.406934 11 1 0 -2.975622 -1.293206 0.153261 12 6 0 1.870388 -0.454083 0.169325 13 6 0 2.956315 0.218985 -0.146903 14 1 0 1.890700 -1.530809 0.166397 15 1 0 3.873060 -0.274572 -0.407917 16 1 0 2.974817 1.293446 -0.154972 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9065969 1.3637539 1.3465193 ********************************************************************** 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 -11.16798 -11.15787 Alpha occ. eigenvalues -- -11.15787 -1.09908 -1.05402 -0.97642 -0.86630 Alpha occ. eigenvalues -- -0.76232 -0.75261 -0.65914 -0.63806 -0.61327 Alpha occ. eigenvalues -- -0.56625 -0.56537 -0.52795 -0.49669 -0.48257 Alpha occ. eigenvalues -- -0.46366 -0.37255 -0.35296 Alpha virt. eigenvalues -- 0.18371 0.19658 0.28204 0.28623 0.30479 Alpha virt. eigenvalues -- 0.32311 0.33426 0.34212 0.37389 0.37416 Alpha virt. eigenvalues -- 0.37826 0.39229 0.43782 0.51320 0.53017 Alpha virt. eigenvalues -- 0.60383 0.60433 0.85536 0.90359 0.92873 Alpha virt. eigenvalues -- 0.94069 0.98692 0.99997 1.01560 1.01846 Alpha virt. eigenvalues -- 1.09460 1.10508 1.11892 1.12369 1.12458 Alpha virt. eigenvalues -- 1.19320 1.21501 1.27301 1.30307 1.33136 Alpha virt. eigenvalues -- 1.36149 1.36849 1.39494 1.39598 1.42241 Alpha virt. eigenvalues -- 1.43028 1.46180 1.62115 1.66275 1.72141 Alpha virt. eigenvalues -- 1.76263 1.81094 1.98568 2.16357 2.22777 Alpha virt. eigenvalues -- 2.52943 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.462883 0.382650 0.391654 0.234612 -0.043490 -0.049124 2 H 0.382650 0.500974 -0.022581 -0.049123 -0.001045 0.003367 3 H 0.391654 -0.022581 0.499290 -0.043494 0.002812 -0.001045 4 C 0.234612 -0.049123 -0.043494 5.462852 0.391649 0.382647 5 H -0.043490 -0.001045 0.002812 0.391649 0.499272 -0.022580 6 H -0.049124 0.003367 -0.001045 0.382647 -0.022580 0.500968 7 C -0.082160 0.000962 -0.000107 0.273839 -0.049633 -0.045498 8 C 0.000766 0.000915 0.000182 -0.080073 0.001785 0.000945 9 H -0.000141 0.000209 0.001404 -0.040140 0.002210 -0.000549 10 H -0.000070 -0.000010 0.000000 0.002627 0.000055 -0.000059 11 H 0.000056 0.000061 0.000003 -0.001949 0.002263 0.000058 12 C 0.273841 -0.045495 -0.049649 -0.082141 -0.000104 0.000962 13 C -0.080096 0.000950 0.001784 0.000761 0.000182 0.000918 14 H -0.040137 -0.000553 0.002211 -0.000137 0.001401 0.000209 15 H 0.002628 -0.000059 0.000055 -0.000070 0.000000 -0.000010 16 H -0.001949 0.000058 0.002263 0.000056 0.000003 0.000062 7 8 9 10 11 12 1 C -0.082160 0.000766 -0.000141 -0.000070 0.000056 0.273841 2 H 0.000962 0.000915 0.000209 -0.000010 0.000061 -0.045495 3 H -0.000107 0.000182 0.001404 0.000000 0.000003 -0.049649 4 C 0.273839 -0.080073 -0.040140 0.002627 -0.001949 -0.082141 5 H -0.049633 0.001785 0.002210 0.000055 0.002263 -0.000104 6 H -0.045498 0.000945 -0.000549 -0.000059 0.000058 0.000962 7 C 5.268816 0.544577 0.398236 -0.051141 -0.054798 0.004457 8 C 0.544577 5.195550 -0.040985 0.396009 0.399797 -0.000055 9 H 0.398236 -0.040985 0.459300 -0.002115 0.002310 -0.000032 10 H -0.051141 0.396009 -0.002115 0.466154 -0.021669 0.000001 11 H -0.054798 0.399797 0.002310 -0.021669 0.469528 -0.000001 12 C 0.004457 -0.000055 -0.000032 0.000001 -0.000001 5.268824 13 C -0.000055 0.000000 0.000002 0.000000 0.000000 0.544566 14 H -0.000032 0.000002 0.000000 0.000000 0.000000 0.398239 15 H 0.000001 0.000000 0.000000 0.000000 0.000000 -0.051139 16 H -0.000001 0.000000 0.000000 0.000000 0.000000 -0.054803 13 14 15 16 1 C -0.080096 -0.040137 0.002628 -0.001949 2 H 0.000950 -0.000553 -0.000059 0.000058 3 H 0.001784 0.002211 0.000055 0.002263 4 C 0.000761 -0.000137 -0.000070 0.000056 5 H 0.000182 0.001401 0.000000 0.000003 6 H 0.000918 0.000209 -0.000010 0.000062 7 C -0.000055 -0.000032 0.000001 -0.000001 8 C 0.000000 0.000002 0.000000 0.000000 9 H 0.000002 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.544566 0.398239 -0.051139 -0.054803 13 C 5.195567 -0.040989 0.396009 0.399800 14 H -0.040989 0.459301 -0.002115 0.002310 15 H 0.396009 -0.002115 0.466151 -0.021669 16 H 0.399800 0.002310 -0.021669 0.469534 Mulliken atomic charges: 1 1 C -0.451923 2 H 0.228720 3 H 0.215217 4 C -0.451917 5 H 0.215218 6 H 0.228730 7 C -0.207462 8 C -0.419414 9 H 0.220294 10 H 0.210218 11 H 0.204343 12 C -0.207473 13 C -0.419399 14 H 0.220291 15 H 0.210219 16 H 0.204338 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.007986 4 C -0.007969 7 C 0.012832 8 C -0.004853 12 C 0.012818 13 C -0.004843 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 910.3289 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0003 Y= -0.0001 Z= -0.0009 Tot= 0.0009 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.8971 YY= -36.1950 ZZ= -42.0930 XY= 0.0372 XZ= -1.6240 YZ= -0.2400 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1646 YY= 2.8667 ZZ= -3.0313 XY= 0.0372 XZ= -1.6240 YZ= -0.2400 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0138 YYY= 0.0001 ZZZ= -0.0005 XYY= -0.0006 XXY= -0.0038 XXZ= -0.0147 XZZ= 0.0037 YZZ= -0.0004 YYZ= -0.0011 XYZ= -0.0065 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1018.1714 YYYY= -93.2288 ZZZZ= -87.8068 XXXY= -3.9126 XXXZ= -36.1814 YYYX= 1.7133 YYYZ= -0.1328 ZZZX= -1.0179 ZZZY= -1.3282 XXYY= -183.2150 XXZZ= -217.9183 YYZZ= -33.4082 XXYZ= 1.2242 YYXZ= -0.6151 ZZXY= 0.2032 N-N= 2.130903881787D+02 E-N=-9.643555670390D+02 KE= 2.312826143453D+02 1|1|UNPC-WINLOVELACE|FOpt|RHF|3-21G|C6H10|KEIR|30-Nov-2013|0||# opt hf /3-21g geom=connectivity||Anti HF optimisation||0,1|C,0.5672560098,-0. 3670595273,-0.2323430417|H,0.2356591754,-0.5394910985,-1.251531466|H,0 .7434601317,-1.3345312715,0.2255338139|C,-0.5671384875,0.3670977502,0. 532993163|H,-0.7434375742,1.3345298648,0.0750674842|H,-0.2355364942,0. 5396226806,1.5521492379|C,-1.8409633029,-0.4417604431,0.5352081424|C,- 2.9597037632,-0.0831103628,-0.0581600134|H,-1.7917762508,-1.3829798496 ,1.0562267631|H,-3.8359081499,-0.702779966,-0.0376749621|H,-3.04739013 9,0.8484408618,-0.5867504761|C,1.8412207228,0.4415213292,-0.2344745633 |C,2.9595162622,0.0831087866,0.3598437817|H,1.7924303779,1.3825243977, -0.7559078422|H,3.8357195263,0.702798733,0.3398381864|H,3.0465998355,- 0.8479177052,0.8894475824||Version=IA32W-G09RevB.01|State=1-A|HF=-231. 6925353|RMSD=3.129e-009|RMSF=1.648e-005|Dipole=-0.0001143,0.0001873,0. 0002814|Quadrupole=0.0698177,1.0126645,-1.0824822,0.4864112,1.1899412, -1.8855127|PG=C01 [X(C6H10)]||@ IF YOU GET CONFUSED, LOGIC OUT YOUR DILEMMA -- PICKER X-RAY CORP. DIGITAL PRINTER MANUAL CA. 1964 Job cpu time: 0 days 0 hours 0 minutes 54.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sat Nov 30 17:38:15 2013.