Entering Link 1 = C:\G09W\l1.exe PID= 1900. 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 09-Feb-2012 ****************************************** %mem=500MB %chk=D:\Module 3\Transition\IRC\Chair IRC Min.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; ------------- Chair IRC Min ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C(Iso=12) 1.47854 0.01235 0.31454 H(Iso=1) 1.91351 -0.10286 1.29221 C(Iso=12) 0.74623 -1.18671 -0.23357 H(Iso=1) 1.21756 -2.10261 0.10663 H(Iso=1) 0.7744 -1.18253 -1.31744 C(Iso=12) 1.54049 1.17643 -0.29613 H(Iso=1) 1.10429 1.33096 -1.26381 H(Iso=1) 2.02506 2.02575 0.1475 C(Iso=12) -1.47849 0.01269 -0.31455 H(Iso=1) -1.91356 -0.1024 -1.29221 C(Iso=12) -0.74646 -1.18656 0.23354 H(Iso=1) -1.21835 -2.10236 -0.10658 H(Iso=1) -0.77454 -1.18241 1.31737 C(Iso=12) -1.5402 1.17677 0.29613 H(Iso=1) -1.104 1.33117 1.26383 H(Iso=1) -2.0246 2.0262 -0.1475 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0762 estimate D2E/DX2 ! ! R2 R(1,3) 1.5081 estimate D2E/DX2 ! ! R3 R(1,6) 1.316 estimate D2E/DX2 ! ! R4 R(3,4) 1.0848 estimate D2E/DX2 ! ! R5 R(3,5) 1.0842 estimate D2E/DX2 ! ! R6 R(3,11) 1.5641 estimate D2E/DX2 ! ! R7 R(6,7) 1.0726 estimate D2E/DX2 ! ! R8 R(6,8) 1.0738 estimate D2E/DX2 ! ! R9 R(9,10) 1.0763 estimate D2E/DX2 ! ! R10 R(9,11) 1.5081 estimate D2E/DX2 ! ! R11 R(9,14) 1.316 estimate D2E/DX2 ! ! R12 R(11,12) 1.0849 estimate D2E/DX2 ! ! R13 R(11,13) 1.0842 estimate D2E/DX2 ! ! R14 R(14,15) 1.0726 estimate D2E/DX2 ! ! R15 R(14,16) 1.0738 estimate D2E/DX2 ! ! A1 A(2,1,3) 116.1858 estimate D2E/DX2 ! ! A2 A(2,1,6) 119.8151 estimate D2E/DX2 ! ! A3 A(3,1,6) 123.8827 estimate D2E/DX2 ! ! A4 A(1,3,4) 110.2632 estimate D2E/DX2 ! ! A5 A(1,3,5) 110.3424 estimate D2E/DX2 ! ! A6 A(1,3,11) 110.7814 estimate D2E/DX2 ! ! A7 A(4,3,5) 107.7858 estimate D2E/DX2 ! ! A8 A(4,3,11) 108.7284 estimate D2E/DX2 ! ! A9 A(5,3,11) 108.8653 estimate D2E/DX2 ! ! A10 A(1,6,7) 121.7976 estimate D2E/DX2 ! ! A11 A(1,6,8) 121.9506 estimate D2E/DX2 ! ! A12 A(7,6,8) 116.2509 estimate D2E/DX2 ! ! A13 A(10,9,11) 116.1874 estimate D2E/DX2 ! ! A14 A(10,9,14) 119.8129 estimate D2E/DX2 ! ! A15 A(11,9,14) 123.8837 estimate D2E/DX2 ! ! A16 A(3,11,9) 110.7797 estimate D2E/DX2 ! ! A17 A(3,11,12) 108.7478 estimate D2E/DX2 ! ! A18 A(3,11,13) 108.8605 estimate D2E/DX2 ! ! A19 A(9,11,12) 110.2535 estimate D2E/DX2 ! ! A20 A(9,11,13) 110.3457 estimate D2E/DX2 ! ! A21 A(12,11,13) 107.7794 estimate D2E/DX2 ! ! A22 A(9,14,15) 121.7967 estimate D2E/DX2 ! ! A23 A(9,14,16) 121.9509 estimate D2E/DX2 ! ! A24 A(15,14,16) 116.2515 estimate D2E/DX2 ! ! D1 D(2,1,3,4) -33.2894 estimate D2E/DX2 ! ! D2 D(2,1,3,5) -152.2458 estimate D2E/DX2 ! ! D3 D(2,1,3,11) 87.1206 estimate D2E/DX2 ! ! D4 D(6,1,3,4) 150.6511 estimate D2E/DX2 ! ! D5 D(6,1,3,5) 31.6947 estimate D2E/DX2 ! ! D6 D(6,1,3,11) -88.939 estimate D2E/DX2 ! ! D7 D(2,1,6,7) -179.0147 estimate D2E/DX2 ! ! D8 D(2,1,6,8) 0.6428 estimate D2E/DX2 ! ! D9 D(3,1,6,7) -3.0904 estimate D2E/DX2 ! ! D10 D(3,1,6,8) 176.5671 estimate D2E/DX2 ! ! D11 D(1,3,11,9) 63.4787 estimate D2E/DX2 ! ! D12 D(1,3,11,12) -175.2026 estimate D2E/DX2 ! ! D13 D(1,3,11,13) -58.028 estimate D2E/DX2 ! ! D14 D(4,3,11,9) -175.2021 estimate D2E/DX2 ! ! D15 D(4,3,11,12) -53.8835 estimate D2E/DX2 ! ! D16 D(4,3,11,13) 63.2912 estimate D2E/DX2 ! ! D17 D(5,3,11,9) -58.0281 estimate D2E/DX2 ! ! D18 D(5,3,11,12) 63.2905 estimate D2E/DX2 ! ! D19 D(5,3,11,13) -179.5348 estimate D2E/DX2 ! ! D20 D(10,9,11,3) 87.1254 estimate D2E/DX2 ! ! D21 D(10,9,11,12) -33.3013 estimate D2E/DX2 ! ! D22 D(10,9,11,13) -152.2458 estimate D2E/DX2 ! ! D23 D(14,9,11,3) -88.9393 estimate D2E/DX2 ! ! D24 D(14,9,11,12) 150.634 estimate D2E/DX2 ! ! D25 D(14,9,11,13) 31.6895 estimate D2E/DX2 ! ! D26 D(10,9,14,15) -179.0208 estimate D2E/DX2 ! ! D27 D(10,9,14,16) 0.6384 estimate D2E/DX2 ! ! D28 D(11,9,14,15) -3.091 estimate D2E/DX2 ! ! D29 D(11,9,14,16) 176.5681 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 1.478539 0.012352 0.314540 2 1 0 1.913505 -0.102859 1.292208 3 6 0 0.746227 -1.186707 -0.233568 4 1 0 1.217558 -2.102613 0.106625 5 1 0 0.774400 -1.182528 -1.317438 6 6 0 1.540488 1.176433 -0.296133 7 1 0 1.104292 1.330958 -1.263812 8 1 0 2.025060 2.025747 0.147501 9 6 0 -1.478494 0.012686 -0.314555 10 1 0 -1.913559 -0.102403 -1.292212 11 6 0 -0.746458 -1.186561 0.233539 12 1 0 -1.218352 -2.102362 -0.106578 13 1 0 -0.774539 -1.182410 1.317368 14 6 0 -1.540203 1.176769 0.296131 15 1 0 -1.104000 1.331167 1.263828 16 1 0 -2.024598 2.026204 -0.147496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076246 0.000000 3 C 1.508126 2.205732 0.000000 4 H 2.141125 2.426718 1.084790 0.000000 5 H 2.141706 3.045242 1.084244 1.752399 0.000000 6 C 1.315995 2.073296 2.493831 3.319434 2.682285 7 H 2.090449 3.040378 2.743765 3.698694 2.535610 8 H 2.092928 2.419455 3.478576 4.206791 3.742089 9 C 3.023211 3.755089 2.528732 3.452619 2.740410 10 H 3.755149 4.617970 3.061193 3.970073 2.896970 11 C 2.528748 3.061143 1.564065 2.170857 2.172224 12 H 3.452909 3.970283 2.171203 2.445223 2.506660 13 H 2.740343 2.896834 2.172131 2.506217 3.056374 14 C 3.235585 3.815458 3.330820 4.288999 3.677945 15 H 3.051217 3.341044 3.464855 4.303440 4.063248 16 H 4.067068 4.702586 4.243545 5.255785 4.415781 6 7 8 9 10 6 C 0.000000 7 H 1.072636 0.000000 8 H 1.073758 1.822732 0.000000 9 C 3.235568 3.051183 4.067039 0.000000 10 H 3.815500 3.341071 4.702608 1.076263 0.000000 11 C 3.330828 3.464858 4.243541 1.508137 2.205774 12 H 4.289246 4.303668 5.256003 2.141111 2.426701 13 H 3.677890 4.063190 4.415724 2.141723 3.045273 14 C 3.137106 3.074175 3.667964 1.315992 2.073285 15 H 3.074205 3.356414 3.394060 2.090437 3.040370 16 H 3.667975 3.394036 4.060388 2.092939 2.419437 11 12 13 14 15 11 C 0.000000 12 H 1.084922 0.000000 13 H 1.084201 1.752400 0.000000 14 C 2.493848 3.319407 2.682330 0.000000 15 H 2.743772 3.698677 2.535641 1.072636 0.000000 16 H 3.478604 4.206752 3.742148 1.073770 1.822748 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.473859 -0.013161 -0.335753 2 1 0 1.894746 0.102012 -1.319569 3 6 0 0.749601 1.185962 0.222816 4 1 0 1.216076 2.101827 -0.124115 5 1 0 0.793341 1.181782 1.306169 6 6 0 1.544473 -1.177246 0.273968 7 1 0 1.122210 -1.331732 1.247815 8 1 0 2.022548 -2.026603 -0.176579 9 6 0 -1.473832 -0.013237 0.335756 10 1 0 -1.894797 0.101891 1.319562 11 6 0 -0.749641 1.185946 -0.222800 12 1 0 -1.216521 2.101789 0.124059 13 1 0 -0.793289 1.181796 -1.306114 14 6 0 -1.544409 -1.177315 -0.273978 15 1 0 -1.122166 -1.331751 -1.247841 16 1 0 -2.022454 -2.026707 0.176563 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7459164 3.1386803 2.1435727 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 225.1874307814 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) = -231.686280575 A.U. after 11 cycles Convg = 0.4189D-08 -V/T = 2.0017 ********************************************************************** 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 -- -11.16669 -11.16658 -11.16420 -11.16406 -11.15255 Alpha occ. eigenvalues -- -11.15223 -1.09876 -1.04105 -0.97376 -0.86509 Alpha occ. eigenvalues -- -0.75544 -0.74792 -0.65512 -0.63524 -0.60033 Alpha occ. eigenvalues -- -0.57623 -0.55568 -0.51633 -0.51204 -0.46633 Alpha occ. eigenvalues -- -0.46373 -0.36132 -0.34656 Alpha virt. eigenvalues -- 0.18767 0.19267 0.29169 0.29341 0.31151 Alpha virt. eigenvalues -- 0.33093 0.33147 0.36056 0.36488 0.37682 Alpha virt. eigenvalues -- 0.38553 0.38873 0.44535 0.50521 0.52754 Alpha virt. eigenvalues -- 0.58890 0.60113 0.86337 0.87232 0.92821 Alpha virt. eigenvalues -- 0.92910 0.96566 1.02663 1.04759 1.04782 Alpha virt. eigenvalues -- 1.07395 1.08949 1.11901 1.13315 1.18310 Alpha virt. eigenvalues -- 1.20065 1.22552 1.29779 1.31373 1.34704 Alpha virt. eigenvalues -- 1.34952 1.37376 1.39548 1.40802 1.45124 Alpha virt. eigenvalues -- 1.45411 1.54638 1.56214 1.62226 1.68578 Alpha virt. eigenvalues -- 1.75799 1.81008 1.97711 2.14193 2.35380 Alpha virt. eigenvalues -- 2.52614 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.298758 0.402084 0.280542 -0.043496 -0.047838 0.538442 2 H 0.402084 0.460083 -0.038481 -0.001918 0.002099 -0.042288 3 C 0.280542 -0.038481 5.449724 0.387653 0.391663 -0.087502 4 H -0.043496 -0.001918 0.387653 0.502116 -0.023631 0.002614 5 H -0.047838 0.002099 0.391663 -0.023631 0.496926 0.000497 6 C 0.538442 -0.042288 -0.087502 0.002614 0.000497 5.192994 7 H -0.053555 0.002289 -0.002177 0.000039 0.001855 0.399783 8 H -0.050960 -0.002192 0.002577 -0.000054 0.000024 0.395567 9 C -0.009029 0.000077 -0.093516 0.003869 -0.001637 -0.003024 10 H 0.000077 0.000003 0.001057 -0.000042 0.000778 -0.000021 11 C -0.093510 0.001058 0.242324 -0.041154 -0.042304 -0.000348 12 H 0.003866 -0.000042 -0.041116 -0.001294 -0.001134 -0.000045 13 H -0.001636 0.000778 -0.042320 -0.001134 0.002867 0.000323 14 C -0.003025 -0.000021 -0.000346 -0.000045 0.000323 -0.004107 15 H 0.000944 0.000073 -0.000039 0.000000 0.000023 0.000741 16 H 0.000048 0.000000 -0.000059 0.000001 0.000000 0.000284 7 8 9 10 11 12 1 C -0.053555 -0.050960 -0.009029 0.000077 -0.093510 0.003866 2 H 0.002289 -0.002192 0.000077 0.000003 0.001058 -0.000042 3 C -0.002177 0.002577 -0.093516 0.001057 0.242324 -0.041116 4 H 0.000039 -0.000054 0.003869 -0.000042 -0.041154 -0.001294 5 H 0.001855 0.000024 -0.001637 0.000778 -0.042304 -0.001134 6 C 0.399783 0.395567 -0.003024 -0.000021 -0.000348 -0.000045 7 H 0.463700 -0.021892 0.000944 0.000073 -0.000039 0.000000 8 H -0.021892 0.471511 0.000048 0.000000 -0.000059 0.000001 9 C 0.000944 0.000048 5.298782 0.402085 0.280527 -0.043509 10 H 0.000073 0.000000 0.402085 0.460092 -0.038478 -0.001919 11 C -0.000039 -0.000059 0.280527 -0.038478 5.449724 0.387655 12 H 0.000000 0.000001 -0.043509 -0.001919 0.387655 0.502150 13 H 0.000023 0.000000 -0.047833 0.002099 0.391662 -0.023640 14 C 0.000741 0.000284 0.538433 -0.042293 -0.087497 0.002614 15 H 0.000048 0.000032 -0.053557 0.002289 -0.002178 0.000038 16 H 0.000032 -0.000003 -0.050960 -0.002192 0.002577 -0.000054 13 14 15 16 1 C -0.001636 -0.003025 0.000944 0.000048 2 H 0.000778 -0.000021 0.000073 0.000000 3 C -0.042320 -0.000346 -0.000039 -0.000059 4 H -0.001134 -0.000045 0.000000 0.000001 5 H 0.002867 0.000323 0.000023 0.000000 6 C 0.000323 -0.004107 0.000741 0.000284 7 H 0.000023 0.000741 0.000048 0.000032 8 H 0.000000 0.000284 0.000032 -0.000003 9 C -0.047833 0.538433 -0.053557 -0.050960 10 H 0.002099 -0.042293 0.002289 -0.002192 11 C 0.391662 -0.087497 -0.002178 0.002577 12 H -0.023640 0.002614 0.000038 -0.000054 13 H 0.496933 0.000497 0.001855 0.000024 14 C 0.000497 5.193009 0.399784 0.395566 15 H 0.001855 0.399784 0.463707 -0.021892 16 H 0.000024 0.395566 -0.021892 0.471517 Mulliken atomic charges: 1 1 C -0.221710 2 H 0.216397 3 C -0.449984 4 H 0.216477 5 H 0.219487 6 C -0.393909 7 H 0.208137 8 H 0.205117 9 C -0.221700 10 H 0.216392 11 C -0.449961 12 H 0.216429 13 H 0.219502 14 C -0.393917 15 H 0.208131 16 H 0.205111 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.005313 3 C -0.014020 6 C 0.019345 9 C -0.005308 11 C -0.014030 14 C 0.019325 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 634.3742 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.2179 Z= -0.0001 Tot= 0.2179 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.3527 YY= -36.7978 ZZ= -37.2708 XY= -0.0005 XZ= -2.2442 YZ= -0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.5456 YY= 2.0093 ZZ= 1.5363 XY= -0.0005 XZ= -2.2442 YZ= -0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0008 YYY= -2.2571 ZZZ= -0.0002 XYY= -0.0003 XXY= -1.6917 XXZ= 0.0003 XZZ= 0.0004 YZZ= -0.2603 YYZ= -0.0007 XYZ= -0.1535 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -505.1895 YYYY= -304.3312 ZZZZ= -89.3451 XXXY= -0.0044 XXXZ= -18.1468 YYYX= -0.0014 YYYZ= -0.0023 ZZZX= -3.8174 ZZZY= -0.0006 XXYY= -119.4715 XXZZ= -90.5312 YYZZ= -68.1126 XXYZ= -0.0003 YYXZ= -3.0296 ZZXY= 0.0004 N-N= 2.251874307814D+02 E-N=-9.887767602175D+02 KE= 2.313037981736D+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 0.001220046 -0.000704987 -0.000069758 2 1 0.000025102 -0.000130243 0.000031739 3 6 -0.000221477 0.001021609 -0.001279416 4 1 -0.000051008 0.000048804 -0.000273744 5 1 -0.000246352 0.000211677 0.000103190 6 6 0.005214742 -0.000384033 0.000029483 7 1 0.000451730 0.000067206 -0.000149658 8 1 0.000581858 -0.000157956 0.000059136 9 6 -0.001236863 -0.000701003 0.000070921 10 1 -0.000013559 -0.000133466 -0.000022674 11 6 0.000151214 0.000997302 0.001219126 12 1 0.000129802 0.000111585 0.000287528 13 1 0.000239916 0.000222332 -0.000071137 14 6 -0.005217283 -0.000374552 -0.000028709 15 1 -0.000449782 0.000070462 0.000148827 16 1 -0.000578086 -0.000164737 -0.000054854 ------------------------------------------------------------------- Cartesian Forces: Max 0.005217283 RMS 0.001169063 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.019225382 RMS 0.004576315 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00658 0.00658 0.01724 0.01724 Eigenvalues --- 0.03200 0.03200 0.03200 0.03200 0.04272 Eigenvalues --- 0.04272 0.05475 0.05476 0.08991 0.08992 Eigenvalues --- 0.12612 0.12612 0.15977 0.15977 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21947 0.21947 Eigenvalues --- 0.22006 0.22006 0.26489 0.31538 0.31540 Eigenvalues --- 0.35406 0.35422 0.35486 0.35491 0.36450 Eigenvalues --- 0.36452 0.36758 0.36759 0.36899 0.36899 Eigenvalues --- 0.62940 0.62941 RFO step: Lambda=-1.19926029D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.29146087 RMS(Int)= 0.01127859 Iteration 2 RMS(Cart)= 0.02246169 RMS(Int)= 0.00096712 Iteration 3 RMS(Cart)= 0.00020672 RMS(Int)= 0.00096031 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00096031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03381 0.00005 0.00000 0.00014 0.00014 2.03395 R2 2.84995 0.00256 0.00000 0.00782 0.00782 2.85777 R3 2.48687 -0.00010 0.00000 -0.00015 -0.00015 2.48672 R4 2.04996 -0.00015 0.00000 -0.00041 -0.00041 2.04955 R5 2.04893 -0.00011 0.00000 -0.00030 -0.00030 2.04863 R6 2.95565 0.00712 0.00000 0.02571 0.02571 2.98137 R7 2.02699 -0.00004 0.00000 -0.00010 -0.00010 2.02689 R8 2.02911 0.00016 0.00000 0.00043 0.00043 2.02954 R9 2.03384 0.00004 0.00000 0.00011 0.00011 2.03395 R10 2.84997 0.00256 0.00000 0.00782 0.00782 2.85779 R11 2.48686 -0.00009 0.00000 -0.00014 -0.00014 2.48672 R12 2.05020 -0.00024 0.00000 -0.00066 -0.00066 2.04955 R13 2.04884 -0.00008 0.00000 -0.00021 -0.00021 2.04863 R14 2.02699 -0.00004 0.00000 -0.00010 -0.00010 2.02689 R15 2.02913 0.00015 0.00000 0.00040 0.00040 2.02953 A1 2.02782 -0.00321 0.00000 -0.01281 -0.01378 2.01404 A2 2.09117 -0.00280 0.00000 -0.00987 -0.01084 2.08033 A3 2.16216 0.00616 0.00000 0.02755 0.02658 2.18874 A4 1.92446 -0.00716 0.00000 -0.05161 -0.04999 1.87447 A5 1.92584 -0.00411 0.00000 0.01150 0.00848 1.93431 A6 1.93350 0.01920 0.00000 0.08958 0.08849 2.02199 A7 1.88122 0.00255 0.00000 -0.01132 -0.01153 1.86969 A8 1.89767 -0.00741 0.00000 -0.05184 -0.05037 1.84730 A9 1.90006 -0.00357 0.00000 0.01067 0.00786 1.90791 A10 2.12577 0.00045 0.00000 0.00265 0.00261 2.12838 A11 2.12844 -0.00049 0.00000 -0.00285 -0.00290 2.12554 A12 2.02896 0.00005 0.00000 0.00029 0.00024 2.02920 A13 2.02785 -0.00322 0.00000 -0.01285 -0.01382 2.01403 A14 2.09113 -0.00280 0.00000 -0.00984 -0.01080 2.08033 A15 2.16218 0.00617 0.00000 0.02755 0.02658 2.18876 A16 1.93347 0.01923 0.00000 0.08967 0.08858 2.02205 A17 1.89801 -0.00745 0.00000 -0.05221 -0.05073 1.84728 A18 1.89997 -0.00356 0.00000 0.01075 0.00793 1.90790 A19 1.92429 -0.00714 0.00000 -0.05145 -0.04982 1.87447 A20 1.92590 -0.00413 0.00000 0.01144 0.00841 1.93430 A21 1.88111 0.00256 0.00000 -0.01123 -0.01144 1.86967 A22 2.12575 0.00046 0.00000 0.00267 0.00262 2.12838 A23 2.12845 -0.00049 0.00000 -0.00286 -0.00290 2.12554 A24 2.02897 0.00004 0.00000 0.00027 0.00023 2.02920 D1 -0.58101 -0.00156 0.00000 -0.06366 -0.06329 -0.64430 D2 -2.65719 0.00236 0.00000 -0.02445 -0.02396 -2.68115 D3 1.52054 -0.00304 0.00000 -0.10416 -0.10506 1.41549 D4 2.62936 -0.00397 0.00000 -0.14546 -0.14507 2.48429 D5 0.55318 -0.00005 0.00000 -0.10625 -0.10574 0.44744 D6 -1.55228 -0.00544 0.00000 -0.18597 -0.18684 -1.73911 D7 -3.12440 -0.00162 0.00000 -0.05080 -0.05081 3.10798 D8 0.01122 -0.00080 0.00000 -0.03212 -0.03213 -0.02091 D9 -0.05394 0.00087 0.00000 0.03377 0.03379 -0.02015 D10 3.08168 0.00169 0.00000 0.05245 0.05246 3.13414 D11 1.10791 0.00555 0.00000 0.17245 0.17408 1.28200 D12 -3.05786 0.00393 0.00000 0.13098 0.13144 -2.92642 D13 -1.01278 0.00085 0.00000 0.09441 0.09476 -0.91802 D14 -3.05785 0.00392 0.00000 0.13094 0.13142 -2.92644 D15 -0.94044 0.00229 0.00000 0.08948 0.08878 -0.85167 D16 1.10464 -0.00079 0.00000 0.05291 0.05209 1.15673 D17 -1.01278 0.00084 0.00000 0.09443 0.09478 -0.91800 D18 1.10463 -0.00078 0.00000 0.05296 0.05214 1.15677 D19 -3.13347 -0.00387 0.00000 0.01639 0.01546 -3.11802 D20 1.52063 -0.00305 0.00000 -0.10435 -0.10524 1.41539 D21 -0.58122 -0.00155 0.00000 -0.06354 -0.06318 -0.64440 D22 -2.65719 0.00236 0.00000 -0.02452 -0.02403 -2.68122 D23 -1.55228 -0.00546 0.00000 -0.18606 -0.18693 -1.73921 D24 2.62906 -0.00395 0.00000 -0.14526 -0.14487 2.48419 D25 0.55309 -0.00005 0.00000 -0.10623 -0.10572 0.44737 D26 -3.12450 -0.00162 0.00000 -0.05070 -0.05071 3.10798 D27 0.01114 -0.00080 0.00000 -0.03206 -0.03208 -0.02093 D28 -0.05395 0.00087 0.00000 0.03378 0.03380 -0.02015 D29 3.08170 0.00169 0.00000 0.05241 0.05243 3.13412 Item Value Threshold Converged? Maximum Force 0.019225 0.000450 NO RMS Force 0.004576 0.000300 NO Maximum Displacement 1.044817 0.001800 NO RMS Displacement 0.292507 0.001200 NO Predicted change in Energy=-7.938598D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.635895 0.006453 0.289310 2 1 0 2.047681 -0.182516 1.265623 3 6 0 0.744372 -1.084207 -0.260777 4 1 0 1.166150 -2.034459 0.048135 5 1 0 0.744631 -1.072148 -1.344798 6 6 0 1.942390 1.125832 -0.330918 7 1 0 1.581690 1.345488 -1.316859 8 1 0 2.577875 1.865857 0.118484 9 6 0 -1.635890 0.006895 -0.289320 10 1 0 -2.047677 -0.181953 -1.265656 11 6 0 -0.744607 -1.083985 0.260746 12 1 0 -1.166628 -2.034136 -0.048141 13 1 0 -0.744851 -1.071926 1.344769 14 6 0 -1.942188 1.126317 0.330932 15 1 0 -1.581488 1.345869 1.316897 16 1 0 -2.577491 1.866491 -0.118480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076320 0.000000 3 C 1.512266 2.200354 0.000000 4 H 2.108115 2.385177 1.084574 0.000000 5 H 2.151288 3.050194 1.084088 1.744702 0.000000 6 C 1.315914 2.066834 2.514844 3.276228 2.700684 7 H 2.091824 3.036636 2.778458 3.668777 2.558596 8 H 2.091385 2.406837 3.494059 4.148540 3.759501 9 C 3.322558 4.002801 2.618581 3.483164 2.818731 10 H 4.002764 4.814491 3.101513 3.935290 2.931841 11 C 2.618523 3.101499 1.577671 2.144667 2.189917 12 H 3.483104 3.935258 2.144645 2.334764 2.501929 13 H 2.818660 2.931816 2.189912 2.501930 3.074463 14 C 3.749467 4.301830 3.529042 4.442099 3.854907 15 H 3.633390 3.938204 3.715367 4.537167 4.282785 16 H 4.623706 5.244653 4.445407 5.409254 4.601733 6 7 8 9 10 6 C 0.000000 7 H 1.072582 0.000000 8 H 1.073984 1.823014 0.000000 9 C 3.749378 3.633247 4.623620 0.000000 10 H 4.301705 3.938020 5.244531 1.076319 0.000000 11 C 3.528924 3.715216 4.445300 1.512276 2.200354 12 H 4.441999 4.537043 5.409160 2.108123 2.385198 13 H 3.854780 4.282633 4.601614 2.151291 3.050201 14 C 3.940557 3.896276 4.585087 1.315916 2.066831 15 H 3.896334 4.116110 4.359688 2.091828 3.036635 16 H 4.585088 4.359627 5.160810 2.091387 2.406832 11 12 13 14 15 11 C 0.000000 12 H 1.084574 0.000000 13 H 1.084091 1.744690 0.000000 14 C 2.514868 3.276225 2.700695 0.000000 15 H 2.778492 3.668769 2.558607 1.072583 0.000000 16 H 3.494079 4.148539 3.759516 1.073983 1.823013 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.621002 0.002650 -0.363632 2 1 0 1.987855 0.191549 -1.357715 3 6 0 0.755666 1.093451 0.226533 4 1 0 1.163060 2.043636 -0.101309 5 1 0 0.805368 1.081398 1.309414 6 6 0 1.955297 -1.116772 0.241985 7 1 0 1.639911 -1.336367 1.243355 8 1 0 2.569508 -1.856898 -0.235926 9 6 0 -1.620984 0.002715 0.363634 10 1 0 -1.987779 0.191633 1.357734 11 6 0 -0.755552 1.093454 -0.226529 12 1 0 -1.162899 2.043672 0.101273 13 1 0 -0.805243 1.081388 -1.309413 14 6 0 -1.955427 -1.116663 -0.241987 15 1 0 -1.640109 -1.336278 -1.243375 16 1 0 -2.569683 -1.856737 0.235945 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2506139 2.3452815 1.8095687 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.0964084242 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) = -231.687757182 A.U. after 12 cycles Convg = 0.3672D-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 -0.005553496 0.001281022 0.000977232 2 1 -0.002184382 0.000733885 0.001350143 3 6 -0.004035436 -0.001679815 0.000547514 4 1 0.000283951 -0.002027577 -0.001836155 5 1 -0.001126450 0.002235275 -0.000012830 6 6 0.000811368 -0.000674257 -0.000533069 7 1 -0.001609085 0.000651900 -0.000647005 8 1 0.000142417 -0.000511814 -0.000188460 9 6 0.005560698 0.001278139 -0.000980382 10 1 0.002184373 0.000733574 -0.001350848 11 6 0.004029316 -0.001690177 -0.000541577 12 1 -0.000288944 -0.002027371 0.001835159 13 1 0.001127617 0.002235986 0.000011255 14 6 -0.000807272 -0.000677469 0.000533719 15 1 0.001609469 0.000651471 0.000646608 16 1 -0.000144145 -0.000512772 0.000188698 ------------------------------------------------------------------- Cartesian Forces: Max 0.005560698 RMS 0.001814119 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.014251928 RMS 0.003513435 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= -1.48D-03 DEPred=-7.94D-03 R= 1.86D-01 Trust test= 1.86D-01 RLast= 5.53D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00253 0.00658 0.00704 0.01717 0.01799 Eigenvalues --- 0.03190 0.03200 0.03200 0.03207 0.03706 Eigenvalues --- 0.04490 0.05425 0.05602 0.09780 0.09798 Eigenvalues --- 0.13159 0.13173 0.15982 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.21869 0.22000 Eigenvalues --- 0.22039 0.24780 0.30683 0.31539 0.34024 Eigenvalues --- 0.35414 0.35486 0.35491 0.35683 0.36451 Eigenvalues --- 0.36457 0.36758 0.36765 0.36899 0.37086 Eigenvalues --- 0.62940 0.62941 RFO step: Lambda=-5.46729163D-04 EMin= 2.53197743D-03 Quartic linear search produced a step of -0.46856. Iteration 1 RMS(Cart)= 0.15026299 RMS(Int)= 0.00452930 Iteration 2 RMS(Cart)= 0.00912004 RMS(Int)= 0.00028874 Iteration 3 RMS(Cart)= 0.00004045 RMS(Int)= 0.00028797 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00028797 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03395 0.00026 -0.00007 0.00045 0.00039 2.03434 R2 2.85777 -0.00353 -0.00367 -0.00176 -0.00542 2.85235 R3 2.48672 0.00004 0.00007 -0.00005 0.00002 2.48674 R4 2.04955 0.00136 0.00019 0.00183 0.00202 2.05157 R5 2.04863 0.00004 0.00014 -0.00010 0.00004 2.04866 R6 2.98137 -0.01241 -0.01205 -0.01118 -0.02322 2.95814 R7 2.02689 0.00127 0.00005 0.00177 0.00182 2.02871 R8 2.02954 -0.00035 -0.00020 -0.00027 -0.00047 2.02906 R9 2.03395 0.00026 -0.00005 0.00044 0.00039 2.03434 R10 2.85779 -0.00354 -0.00366 -0.00177 -0.00544 2.85235 R11 2.48672 0.00003 0.00007 -0.00005 0.00002 2.48674 R12 2.04955 0.00137 0.00031 0.00170 0.00201 2.05155 R13 2.04863 0.00004 0.00010 -0.00006 0.00004 2.04867 R14 2.02689 0.00127 0.00005 0.00177 0.00182 2.02871 R15 2.02953 -0.00035 -0.00019 -0.00028 -0.00047 2.02906 A1 2.01404 0.00079 0.00646 -0.00615 0.00060 2.01464 A2 2.08033 0.00167 0.00508 -0.00195 0.00342 2.08375 A3 2.18874 -0.00245 -0.01245 0.00805 -0.00411 2.18462 A4 1.87447 0.00556 0.02342 0.00022 0.02311 1.89758 A5 1.93431 0.00344 -0.00397 -0.00336 -0.00643 1.92788 A6 2.02199 -0.01424 -0.04146 0.00910 -0.03212 1.98988 A7 1.86969 -0.00169 0.00540 0.00184 0.00737 1.87706 A8 1.84730 0.00413 0.02360 -0.00744 0.01572 1.86302 A9 1.90791 0.00362 -0.00368 -0.00092 -0.00378 1.90413 A10 2.12838 -0.00019 -0.00122 0.00075 -0.00048 2.12790 A11 2.12554 -0.00006 0.00136 -0.00169 -0.00033 2.12521 A12 2.02920 0.00026 -0.00011 0.00099 0.00087 2.03007 A13 2.01403 0.00079 0.00648 -0.00617 0.00060 2.01463 A14 2.08033 0.00167 0.00506 -0.00193 0.00342 2.08375 A15 2.18876 -0.00245 -0.01245 0.00804 -0.00413 2.18463 A16 2.02205 -0.01425 -0.04151 0.00911 -0.03214 1.98992 A17 1.84728 0.00413 0.02377 -0.00760 0.01573 1.86301 A18 1.90790 0.00362 -0.00372 -0.00087 -0.00377 1.90413 A19 1.87447 0.00556 0.02334 0.00029 0.02310 1.89757 A20 1.93430 0.00345 -0.00394 -0.00339 -0.00643 1.92788 A21 1.86967 -0.00169 0.00536 0.00190 0.00738 1.87705 A22 2.12838 -0.00019 -0.00123 0.00076 -0.00048 2.12790 A23 2.12554 -0.00006 0.00136 -0.00169 -0.00033 2.12521 A24 2.02920 0.00026 -0.00011 0.00098 0.00087 2.03007 D1 -0.64430 0.00003 0.02966 -0.02850 0.00106 -0.64324 D2 -2.68115 -0.00305 0.01123 -0.02901 -0.01791 -2.69906 D3 1.41549 0.00052 0.04922 -0.03221 0.01727 1.43276 D4 2.48429 0.00075 0.06797 -0.03372 0.03413 2.51842 D5 0.44744 -0.00233 0.04955 -0.03424 0.01516 0.46260 D6 -1.73911 0.00124 0.08754 -0.03744 0.05034 -1.68877 D7 3.10798 0.00151 0.02381 0.01239 0.03622 -3.13898 D8 -0.02091 0.00073 0.01506 0.00748 0.02256 0.00165 D9 -0.02015 0.00078 -0.01583 0.01782 0.00197 -0.01818 D10 3.13414 0.00000 -0.02458 0.01291 -0.01169 3.12245 D11 1.28200 -0.00343 -0.08157 -0.10934 -0.19146 1.09053 D12 -2.92642 -0.00192 -0.06159 -0.10898 -0.17071 -3.09713 D13 -0.91802 -0.00001 -0.04440 -0.11114 -0.15567 -1.07370 D14 -2.92644 -0.00192 -0.06158 -0.10897 -0.17069 -3.09713 D15 -0.85167 -0.00041 -0.04160 -0.10861 -0.14994 -1.00160 D16 1.15673 0.00150 -0.02441 -0.11077 -0.13490 1.02182 D17 -0.91800 -0.00001 -0.04441 -0.11113 -0.15568 -1.07368 D18 1.15677 0.00149 -0.02443 -0.11077 -0.13493 1.02184 D19 -3.11802 0.00340 -0.00724 -0.11294 -0.11990 3.04527 D20 1.41539 0.00052 0.04931 -0.03227 0.01730 1.43269 D21 -0.64440 0.00003 0.02960 -0.02841 0.00109 -0.64331 D22 -2.68122 -0.00305 0.01126 -0.02902 -0.01788 -2.69910 D23 -1.73921 0.00124 0.08759 -0.03747 0.05035 -1.68887 D24 2.48419 0.00075 0.06788 -0.03362 0.03414 2.51832 D25 0.44737 -0.00234 0.04954 -0.03422 0.01516 0.46253 D26 3.10798 0.00151 0.02376 0.01243 0.03622 -3.13899 D27 -0.02093 0.00073 0.01503 0.00752 0.02258 0.00164 D28 -0.02015 0.00078 -0.01584 0.01784 0.00198 -0.01817 D29 3.13412 0.00000 -0.02456 0.01293 -0.01166 3.12246 Item Value Threshold Converged? Maximum Force 0.014252 0.000450 NO RMS Force 0.003513 0.000300 NO Maximum Displacement 0.447413 0.001800 NO RMS Displacement 0.150448 0.001200 NO Predicted change in Energy=-4.103853D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.541159 0.038060 0.295986 2 1 0 1.903757 -0.053842 1.305433 3 6 0 0.751345 -1.140674 -0.218852 4 1 0 1.191063 -2.052681 0.172950 5 1 0 0.805807 -1.189997 -1.300466 6 6 0 1.786062 1.139979 -0.380369 7 1 0 1.441906 1.275746 -1.388151 8 1 0 2.341138 1.953830 0.046763 9 6 0 -1.541136 0.038468 -0.296002 10 1 0 -1.903718 -0.053330 -1.305464 11 6 0 -0.751604 -1.140460 0.218828 12 1 0 -1.191560 -2.052348 -0.172965 13 1 0 -0.806082 -1.189771 1.300446 14 6 0 -1.785840 1.140417 0.380379 15 1 0 -1.441702 1.276082 1.388182 16 1 0 -2.340731 1.954393 -0.046751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076526 0.000000 3 C 1.509396 2.198341 0.000000 4 H 2.123418 2.405371 1.085643 0.000000 5 H 2.144184 3.047467 1.084106 1.750315 0.000000 6 C 1.315925 2.069056 2.509602 3.294430 2.690031 7 H 2.092376 3.039163 2.771862 3.684887 2.547980 8 H 2.090993 2.409626 3.489118 4.170219 3.749122 9 C 3.138630 3.800054 2.579108 3.472425 2.833058 10 H 3.800022 4.616671 3.067963 3.969985 2.938292 11 C 2.579074 3.067962 1.565381 2.146673 2.176289 12 H 3.472387 3.969972 2.146657 2.407603 2.450384 13 H 2.833028 2.938297 2.176294 2.450397 3.059890 14 C 3.505886 3.986867 3.464067 4.370452 3.869458 15 H 3.409260 3.601061 3.637680 4.414624 4.285052 16 H 4.342680 4.886419 4.378354 5.345885 4.621655 6 7 8 9 10 6 C 0.000000 7 H 1.073546 0.000000 8 H 1.073734 1.824115 0.000000 9 C 3.505808 3.409133 4.342597 0.000000 10 H 3.986761 3.600900 4.886308 1.076525 0.000000 11 C 3.463984 3.637571 4.378274 1.509398 2.198336 12 H 4.370378 4.414525 5.345811 2.123406 2.405367 13 H 3.869378 4.284948 4.621573 2.144184 3.047469 14 C 3.652016 3.682983 4.219584 1.315926 2.069056 15 H 3.683036 4.002901 4.070458 2.092378 3.039164 16 H 4.219596 4.070412 4.682802 2.090992 2.409625 11 12 13 14 15 11 C 0.000000 12 H 1.085635 0.000000 13 H 1.084111 1.750306 0.000000 14 C 2.509610 3.294404 2.690023 0.000000 15 H 2.771876 3.684859 2.547968 1.073546 0.000000 16 H 3.489122 4.170191 3.749114 1.073733 1.824114 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.520793 -0.031278 0.387260 2 1 0 -1.822636 0.060566 1.416514 3 6 0 -0.763225 1.147578 -0.173693 4 1 0 -1.178964 2.059517 0.243616 5 1 0 -0.882021 1.196897 -1.250141 6 6 0 -1.805379 -1.133232 -0.273320 7 1 0 -1.521840 -1.268944 -1.299814 8 1 0 -2.333905 -1.947168 0.186105 9 6 0 1.520770 -0.031215 -0.387266 10 1 0 1.822567 0.060642 -1.416531 11 6 0 0.763125 1.147591 0.173691 12 1 0 1.178826 2.059547 -0.243600 13 1 0 0.881923 1.196908 1.250144 14 6 0 1.805494 -1.133128 0.273325 15 1 0 1.522015 -1.268849 1.299834 16 1 0 2.334082 -1.947019 -0.186108 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9700674 2.6413237 1.9496845 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 220.9063960900 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) = -231.688813454 A.U. after 12 cycles Convg = 0.8613D-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 -0.002468876 0.000156674 0.002081481 2 1 -0.000645637 0.000430304 0.000468725 3 6 -0.001293447 -0.000085707 -0.001304872 4 1 0.000602638 -0.000682354 -0.001897773 5 1 -0.000572850 0.001341506 -0.000294870 6 6 0.001068273 -0.000998226 -0.000239200 7 1 -0.000253394 0.000004293 -0.000345566 8 1 -0.000025686 -0.000161865 -0.000082527 9 6 0.002472103 0.000155720 -0.002081508 10 1 0.000645645 0.000430900 -0.000469817 11 6 0.001291936 -0.000088883 0.001311784 12 1 -0.000606622 -0.000687233 0.001895798 13 1 0.000574371 0.001341871 0.000291695 14 6 -0.001067237 -0.000999778 0.000239237 15 1 0.000253814 0.000004062 0.000345164 16 1 0.000024969 -0.000161282 0.000082248 ------------------------------------------------------------------- Cartesian Forces: Max 0.002472103 RMS 0.000994426 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004160627 RMS 0.001061932 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -1.06D-03 DEPred=-4.10D-04 R= 2.57D+00 SS= 1.41D+00 RLast= 4.84D-01 DXNew= 5.0454D-01 1.4519D+00 Trust test= 2.57D+00 RLast= 4.84D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00300 0.00658 0.00695 0.01720 0.01758 Eigenvalues --- 0.03198 0.03200 0.03200 0.03225 0.03928 Eigenvalues --- 0.04450 0.05442 0.05515 0.09479 0.09559 Eigenvalues --- 0.12961 0.13026 0.15995 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16010 0.21697 0.22001 Eigenvalues --- 0.22014 0.22867 0.27449 0.31539 0.31620 Eigenvalues --- 0.35413 0.35453 0.35489 0.35511 0.36446 Eigenvalues --- 0.36451 0.36755 0.36759 0.36878 0.36899 Eigenvalues --- 0.62940 0.62962 RFO step: Lambda=-1.91470879D-03 EMin= 2.99988715D-03 Quartic linear search produced a step of -0.17209. Iteration 1 RMS(Cart)= 0.07921351 RMS(Int)= 0.00287362 Iteration 2 RMS(Cart)= 0.00645956 RMS(Int)= 0.00002923 Iteration 3 RMS(Cart)= 0.00001635 RMS(Int)= 0.00002835 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002835 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03434 0.00019 -0.00007 0.00053 0.00046 2.03480 R2 2.85235 -0.00102 0.00093 -0.00497 -0.00404 2.84831 R3 2.48674 -0.00048 0.00000 -0.00063 -0.00064 2.48610 R4 2.05157 0.00013 -0.00035 0.00089 0.00054 2.05211 R5 2.04866 0.00020 -0.00001 0.00053 0.00053 2.04919 R6 2.95814 -0.00299 0.00400 -0.01832 -0.01433 2.94382 R7 2.02871 0.00041 -0.00031 0.00144 0.00112 2.02983 R8 2.02906 -0.00017 0.00008 -0.00056 -0.00048 2.02858 R9 2.03434 0.00019 -0.00007 0.00053 0.00046 2.03480 R10 2.85235 -0.00102 0.00094 -0.00498 -0.00405 2.84830 R11 2.48674 -0.00048 0.00000 -0.00064 -0.00064 2.48610 R12 2.05155 0.00014 -0.00035 0.00093 0.00058 2.05214 R13 2.04867 0.00020 -0.00001 0.00052 0.00051 2.04919 R14 2.02871 0.00041 -0.00031 0.00143 0.00112 2.02983 R15 2.02906 -0.00017 0.00008 -0.00056 -0.00048 2.02858 A1 2.01464 0.00062 -0.00010 0.00411 0.00403 2.01867 A2 2.08375 0.00045 -0.00059 0.00368 0.00312 2.08687 A3 2.18462 -0.00107 0.00071 -0.00779 -0.00706 2.17757 A4 1.89758 0.00103 -0.00398 0.01453 0.01062 1.90820 A5 1.92788 0.00133 0.00111 0.00139 0.00243 1.93031 A6 1.98988 -0.00415 0.00553 -0.03388 -0.02834 1.96154 A7 1.87706 -0.00073 -0.00127 0.00254 0.00121 1.87827 A8 1.86302 0.00155 -0.00271 0.01646 0.01379 1.87681 A9 1.90413 0.00113 0.00065 0.00140 0.00200 1.90613 A10 2.12790 -0.00012 0.00008 -0.00103 -0.00094 2.12696 A11 2.12521 0.00005 0.00006 0.00044 0.00050 2.12572 A12 2.03007 0.00007 -0.00015 0.00058 0.00043 2.03051 A13 2.01463 0.00062 -0.00010 0.00412 0.00404 2.01867 A14 2.08375 0.00045 -0.00059 0.00368 0.00311 2.08686 A15 2.18463 -0.00107 0.00071 -0.00780 -0.00707 2.17757 A16 1.98992 -0.00416 0.00553 -0.03393 -0.02838 1.96153 A17 1.86301 0.00156 -0.00271 0.01652 0.01384 1.87685 A18 1.90413 0.00113 0.00065 0.00139 0.00198 1.90612 A19 1.89757 0.00103 -0.00398 0.01452 0.01062 1.90818 A20 1.92788 0.00133 0.00111 0.00140 0.00244 1.93032 A21 1.87705 -0.00073 -0.00127 0.00255 0.00121 1.87826 A22 2.12790 -0.00012 0.00008 -0.00103 -0.00095 2.12695 A23 2.12521 0.00005 0.00006 0.00045 0.00051 2.12572 A24 2.03007 0.00007 -0.00015 0.00058 0.00044 2.03051 D1 -0.64324 -0.00043 -0.00018 -0.07313 -0.07330 -0.71654 D2 -2.69906 -0.00093 0.00308 -0.08574 -0.08267 -2.78172 D3 1.43276 -0.00038 -0.00297 -0.06366 -0.06664 1.36612 D4 2.51842 -0.00068 -0.00587 -0.07328 -0.07914 2.43928 D5 0.46260 -0.00117 -0.00261 -0.08589 -0.08851 0.37409 D6 -1.68877 -0.00063 -0.00866 -0.06381 -0.07248 -1.76126 D7 -3.13898 -0.00004 -0.00623 0.00763 0.00139 -3.13759 D8 0.00165 -0.00007 -0.00388 0.00231 -0.00158 0.00007 D9 -0.01818 0.00021 -0.00034 0.00779 0.00745 -0.01073 D10 3.12245 0.00019 0.00201 0.00246 0.00448 3.12693 D11 1.09053 0.00056 0.03295 0.10509 0.13810 1.22864 D12 -3.09713 0.00040 0.02938 0.11409 0.14346 -2.95366 D13 -1.07370 0.00094 0.02679 0.12655 0.15337 -0.92033 D14 -3.09713 0.00040 0.02937 0.11409 0.14346 -2.95366 D15 -1.00160 0.00025 0.02580 0.12309 0.14883 -0.85278 D16 1.02182 0.00078 0.02322 0.13555 0.15873 1.18056 D17 -1.07368 0.00094 0.02679 0.12652 0.15335 -0.92033 D18 1.02184 0.00078 0.02322 0.13552 0.15871 1.18055 D19 3.04527 0.00131 0.02063 0.14798 0.16861 -3.06930 D20 1.43269 -0.00038 -0.00298 -0.06363 -0.06662 1.36607 D21 -0.64331 -0.00043 -0.00019 -0.07314 -0.07331 -0.71662 D22 -2.69910 -0.00093 0.00308 -0.08575 -0.08268 -2.78178 D23 -1.68887 -0.00063 -0.00866 -0.06378 -0.07245 -1.76132 D24 2.51832 -0.00068 -0.00587 -0.07328 -0.07914 2.43918 D25 0.46253 -0.00118 -0.00261 -0.08590 -0.08851 0.37402 D26 -3.13899 -0.00004 -0.00623 0.00764 0.00141 -3.13759 D27 0.00164 -0.00007 -0.00389 0.00232 -0.00157 0.00008 D28 -0.01817 0.00021 -0.00034 0.00779 0.00745 -0.01072 D29 3.12246 0.00019 0.00201 0.00247 0.00448 3.12694 Item Value Threshold Converged? Maximum Force 0.004161 0.000450 NO RMS Force 0.001062 0.000300 NO Maximum Displacement 0.269776 0.001800 NO RMS Displacement 0.080655 0.001200 NO Predicted change in Energy=-1.311139D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.544617 0.015128 0.300017 2 1 0 1.900341 -0.118960 1.307445 3 6 0 0.733144 -1.123616 -0.262657 4 1 0 1.185425 -2.066441 0.030204 5 1 0 0.724030 -1.086611 -1.346373 6 6 0 1.819091 1.129907 -0.342404 7 1 0 1.479843 1.303961 -1.346591 8 1 0 2.391699 1.917145 0.110071 9 6 0 -1.544602 0.015512 -0.300035 10 1 0 -1.900320 -0.118465 -1.307481 11 6 0 -0.733418 -1.123435 0.262641 12 1 0 -1.185977 -2.066146 -0.030205 13 1 0 -0.724286 -1.086428 1.346353 14 6 0 -1.818851 1.130331 0.342410 15 1 0 -1.479601 1.304278 1.346615 16 1 0 -2.391271 1.917710 -0.110061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076768 0.000000 3 C 1.507259 2.199296 0.000000 4 H 2.129495 2.436213 1.085931 0.000000 5 H 2.144247 3.059871 1.084386 1.751547 0.000000 6 C 1.315588 2.070814 2.502799 3.279788 2.668345 7 H 2.092034 3.040630 2.761449 3.652651 2.507208 8 H 2.090764 2.412646 3.483670 4.162984 3.731609 9 C 3.146956 3.803907 2.546985 3.449150 2.730603 10 H 3.803879 4.613336 3.006180 3.886623 2.797506 11 C 2.546992 3.006206 1.557801 2.150639 2.171276 12 H 3.449188 3.886671 2.150680 2.372172 2.517919 13 H 2.730598 2.797530 2.171266 2.517870 3.057514 14 C 3.543782 4.040348 3.458187 4.398011 3.772674 15 H 3.450097 3.667581 3.657959 4.494112 4.221910 16 H 4.390808 4.957347 4.362902 5.355921 4.501057 6 7 8 9 10 6 C 0.000000 7 H 1.074140 0.000000 8 H 1.073480 1.824648 0.000000 9 C 3.543741 3.450022 4.390770 0.000000 10 H 4.040275 3.667469 4.957277 1.076770 0.000000 11 C 3.458169 3.657924 4.362885 1.507256 2.199297 12 H 4.398029 4.494118 5.355937 2.129488 2.436223 13 H 3.772639 4.221859 4.501023 2.144244 3.059877 14 C 3.701835 3.710021 4.289731 1.315587 2.070814 15 H 3.710061 4.001458 4.109941 2.092032 3.040630 16 H 4.289728 4.109893 4.788034 2.090764 2.412644 11 12 13 14 15 11 C 0.000000 12 H 1.085944 0.000000 13 H 1.084382 1.751548 0.000000 14 C 2.502796 3.279762 2.668332 0.000000 15 H 2.761444 3.652617 2.507184 1.074140 0.000000 16 H 3.483668 4.162958 3.731598 1.073481 1.824650 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.526869 -0.011778 -0.380180 2 1 0 1.829578 0.122263 -1.404792 3 6 0 0.745991 1.127068 0.224045 4 1 0 1.182500 2.069836 -0.092017 5 1 0 0.793412 1.090067 1.306761 6 6 0 1.834338 -1.126590 0.247059 7 1 0 1.547909 -1.300600 1.267576 8 1 0 2.382468 -1.913901 -0.234660 9 6 0 -1.526846 -0.011774 0.380188 10 1 0 -1.829515 0.122249 1.404817 11 6 0 -0.745974 1.127070 -0.224042 12 1 0 -1.182524 2.069839 0.092003 13 1 0 -0.793385 1.090059 -1.306755 14 6 0 -1.834371 -1.126561 -0.247068 15 1 0 -1.547984 -1.300551 -1.267600 16 1 0 -2.382509 -1.913867 0.234652 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0676135 2.6037864 1.9439631 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 221.1546965901 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) = -231.690276120 A.U. after 12 cycles Convg = 0.9610D-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 0.000190640 -0.000010166 -0.000315596 2 1 -0.000853084 0.000129963 0.000270848 3 6 -0.000399449 -0.001161545 -0.000233991 4 1 0.001006692 0.000172579 -0.001007103 5 1 -0.000058668 0.000767990 0.000086562 6 6 0.000820223 0.000080237 -0.000074648 7 1 0.000144069 -0.000147578 0.000029987 8 1 -0.000114530 0.000164620 0.000014676 9 6 -0.000193187 -0.000009602 0.000315343 10 1 0.000853791 0.000129498 -0.000269614 11 6 0.000393222 -0.001162845 0.000229487 12 1 -0.000997960 0.000178906 0.001007623 13 1 0.000058155 0.000768727 -0.000083863 14 6 -0.000821041 0.000082195 0.000074483 15 1 -0.000144305 -0.000147365 -0.000029884 16 1 0.000115433 0.000164386 -0.000014308 ------------------------------------------------------------------- Cartesian Forces: Max 0.001162845 RMS 0.000497372 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001107305 RMS 0.000419800 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 Update second derivatives using D2CorX and points 2 3 4 DE= -1.46D-03 DEPred=-1.31D-03 R= 1.12D+00 SS= 1.41D+00 RLast= 5.32D-01 DXNew= 8.4853D-01 1.5960D+00 Trust test= 1.12D+00 RLast= 5.32D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00334 0.00445 0.00658 0.01719 0.01773 Eigenvalues --- 0.03200 0.03200 0.03201 0.03252 0.04096 Eigenvalues --- 0.04557 0.05460 0.05533 0.09234 0.09387 Eigenvalues --- 0.12789 0.12793 0.15982 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16040 0.21722 0.21979 Eigenvalues --- 0.22000 0.22694 0.29993 0.31539 0.32876 Eigenvalues --- 0.35414 0.35488 0.35496 0.35551 0.36450 Eigenvalues --- 0.36454 0.36758 0.36767 0.36899 0.36988 Eigenvalues --- 0.62940 0.63012 RFO step: Lambda=-5.73204499D-04 EMin= 3.34039703D-03 Quartic linear search produced a step of 0.59483. Iteration 1 RMS(Cart)= 0.07664847 RMS(Int)= 0.00197267 Iteration 2 RMS(Cart)= 0.00291982 RMS(Int)= 0.00008517 Iteration 3 RMS(Cart)= 0.00000284 RMS(Int)= 0.00008514 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008514 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03480 -0.00004 0.00027 -0.00027 0.00000 2.03480 R2 2.84831 0.00024 -0.00240 0.00122 -0.00118 2.84712 R3 2.48610 0.00027 -0.00038 0.00086 0.00048 2.48659 R4 2.05211 0.00000 0.00032 0.00015 0.00047 2.05259 R5 2.04919 -0.00006 0.00031 -0.00040 -0.00008 2.04911 R6 2.94382 0.00111 -0.00852 0.00614 -0.00238 2.94143 R7 2.02983 -0.00010 0.00067 -0.00046 0.00021 2.03004 R8 2.02858 0.00007 -0.00029 0.00033 0.00004 2.02862 R9 2.03480 -0.00005 0.00028 -0.00028 0.00000 2.03480 R10 2.84830 0.00024 -0.00241 0.00123 -0.00118 2.84713 R11 2.48610 0.00028 -0.00038 0.00087 0.00049 2.48659 R12 2.05214 -0.00001 0.00035 0.00011 0.00046 2.05259 R13 2.04919 -0.00006 0.00030 -0.00038 -0.00008 2.04911 R14 2.02983 -0.00010 0.00067 -0.00046 0.00021 2.03004 R15 2.02858 0.00007 -0.00028 0.00032 0.00004 2.02863 A1 2.01867 -0.00063 0.00239 -0.00567 -0.00330 2.01537 A2 2.08687 -0.00008 0.00185 0.00017 0.00200 2.08886 A3 2.17757 0.00070 -0.00420 0.00529 0.00106 2.17863 A4 1.90820 -0.00032 0.00632 -0.00332 0.00322 1.91142 A5 1.93031 -0.00002 0.00144 -0.00654 -0.00525 1.92506 A6 1.96154 -0.00066 -0.01686 -0.00439 -0.02127 1.94027 A7 1.87827 -0.00025 0.00072 -0.00081 -0.00023 1.87803 A8 1.87681 0.00090 0.00820 0.01292 0.02116 1.89797 A9 1.90613 0.00039 0.00119 0.00280 0.00371 1.90983 A10 2.12696 -0.00015 -0.00056 -0.00134 -0.00190 2.12505 A11 2.12572 0.00016 0.00030 0.00146 0.00176 2.12748 A12 2.03051 -0.00001 0.00026 -0.00013 0.00012 2.03063 A13 2.01867 -0.00063 0.00240 -0.00568 -0.00330 2.01537 A14 2.08686 -0.00008 0.00185 0.00018 0.00200 2.08886 A15 2.17757 0.00070 -0.00420 0.00530 0.00106 2.17863 A16 1.96153 -0.00066 -0.01688 -0.00436 -0.02127 1.94026 A17 1.87685 0.00089 0.00823 0.01283 0.02111 1.89796 A18 1.90612 0.00039 0.00118 0.00282 0.00372 1.90983 A19 1.90818 -0.00032 0.00631 -0.00329 0.00324 1.91142 A20 1.93032 -0.00002 0.00145 -0.00654 -0.00525 1.92506 A21 1.87826 -0.00025 0.00072 -0.00080 -0.00022 1.87804 A22 2.12695 -0.00015 -0.00056 -0.00134 -0.00190 2.12505 A23 2.12572 0.00016 0.00030 0.00147 0.00176 2.12748 A24 2.03051 -0.00001 0.00026 -0.00013 0.00012 2.03063 D1 -0.71654 -0.00093 -0.04360 -0.09324 -0.13683 -0.85337 D2 -2.78172 -0.00042 -0.04917 -0.08627 -0.13536 -2.91708 D3 1.36612 -0.00044 -0.03964 -0.08205 -0.12175 1.24436 D4 2.43928 -0.00084 -0.04707 -0.07629 -0.12337 2.31591 D5 0.37409 -0.00033 -0.05265 -0.06932 -0.12190 0.25219 D6 -1.76126 -0.00035 -0.04311 -0.06510 -0.10829 -1.86955 D7 -3.13759 -0.00010 0.00083 0.00358 0.00442 -3.13317 D8 0.00007 -0.00010 -0.00094 0.00199 0.00106 0.00113 D9 -0.01073 -0.00019 0.00443 -0.01403 -0.00961 -0.02034 D10 3.12693 -0.00019 0.00266 -0.01562 -0.01297 3.11396 D11 1.22864 0.00023 0.08215 -0.02697 0.05533 1.28397 D12 -2.95366 0.00002 0.08534 -0.02520 0.06012 -2.89354 D13 -0.92033 0.00042 0.09123 -0.01764 0.07369 -0.84664 D14 -2.95366 0.00002 0.08534 -0.02520 0.06012 -2.89354 D15 -0.85278 -0.00019 0.08853 -0.02342 0.06491 -0.78787 D16 1.18056 0.00021 0.09442 -0.01586 0.07848 1.25904 D17 -0.92033 0.00042 0.09121 -0.01761 0.07370 -0.84664 D18 1.18055 0.00022 0.09440 -0.01584 0.07849 1.25904 D19 -3.06930 0.00062 0.10030 -0.00828 0.09206 -2.97724 D20 1.36607 -0.00044 -0.03963 -0.08209 -0.12178 1.24429 D21 -0.71662 -0.00093 -0.04361 -0.09321 -0.13682 -0.85344 D22 -2.78178 -0.00042 -0.04918 -0.08627 -0.13538 -2.91716 D23 -1.76132 -0.00036 -0.04310 -0.06512 -0.10830 -1.86961 D24 2.43918 -0.00084 -0.04708 -0.07624 -0.12333 2.31585 D25 0.37402 -0.00033 -0.05265 -0.06930 -0.12189 0.25213 D26 -3.13759 -0.00010 0.00084 0.00358 0.00443 -3.13316 D27 0.00008 -0.00010 -0.00093 0.00198 0.00106 0.00114 D28 -0.01072 -0.00020 0.00443 -0.01405 -0.00963 -0.02035 D29 3.12694 -0.00019 0.00266 -0.01565 -0.01300 3.11395 Item Value Threshold Converged? Maximum Force 0.001107 0.000450 NO RMS Force 0.000420 0.000300 NO Maximum Displacement 0.267999 0.001800 NO RMS Displacement 0.077409 0.001200 NO Predicted change in Energy=-6.098797D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.540392 0.015852 0.289028 2 1 0 1.821345 -0.099504 1.322078 3 6 0 0.722287 -1.109296 -0.289496 4 1 0 1.193034 -2.059138 -0.052878 5 1 0 0.677951 -1.025351 -1.369675 6 6 0 1.890586 1.103233 -0.363976 7 1 0 1.621623 1.256261 -1.392692 8 1 0 2.454407 1.888420 0.102922 9 6 0 -1.540384 0.016239 -0.289041 10 1 0 -1.821302 -0.099015 -1.322112 11 6 0 -0.722564 -1.109114 0.289489 12 1 0 -1.193544 -2.058843 0.052866 13 1 0 -0.678208 -1.025182 1.369666 14 6 0 -1.890363 1.103680 0.363979 15 1 0 -1.621420 1.256612 1.392715 16 1 0 -2.453974 1.889016 -0.102924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076770 0.000000 3 C 1.506634 2.196538 0.000000 4 H 2.131465 2.474963 1.086182 0.000000 5 H 2.139907 3.067584 1.084342 1.751565 0.000000 6 C 1.315845 2.072233 2.503149 3.253299 2.648166 7 H 2.091267 3.041047 2.760744 3.601481 2.469170 8 H 2.092025 2.416393 3.484327 4.147114 3.716772 9 C 3.134540 3.729654 2.527154 3.440136 2.678375 10 H 3.729605 4.501179 2.925202 3.813038 2.665826 11 C 2.527156 2.925239 1.556540 2.165473 2.172851 12 H 3.440136 3.813064 2.165469 2.388919 2.567921 13 H 2.678379 2.665878 2.172851 2.567925 3.056657 14 C 3.599870 4.017758 3.485718 4.436725 3.759597 15 H 3.571367 3.700901 3.730994 4.583131 4.257377 16 H 4.429145 4.925768 4.371878 5.375043 4.461743 6 7 8 9 10 6 C 0.000000 7 H 1.074251 0.000000 8 H 1.073502 1.824833 0.000000 9 C 3.599823 3.571273 4.429114 0.000000 10 H 4.017653 3.700741 4.925678 1.076771 0.000000 11 C 3.485692 3.730944 4.371860 1.506634 2.196539 12 H 4.436703 4.583090 5.375029 2.131470 2.474989 13 H 3.759570 4.257326 4.461725 2.139909 3.067591 14 C 3.850388 3.929786 4.422781 1.315845 2.072233 15 H 3.929843 4.275022 4.321471 2.091266 3.041046 16 H 4.422759 4.321385 4.912695 2.092027 2.416394 11 12 13 14 15 11 C 0.000000 12 H 1.086185 0.000000 13 H 1.084340 1.751567 0.000000 14 C 2.503150 3.253291 2.648165 0.000000 15 H 2.760745 3.601460 2.469163 1.074251 0.000000 16 H 3.484329 4.147112 3.716774 1.073502 1.824833 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.515459 -0.015032 -0.399687 2 1 0 1.720973 0.100290 -1.450353 3 6 0 0.741485 1.110220 0.236486 4 1 0 1.194007 2.060002 -0.033568 5 1 0 0.775381 1.026279 1.317042 6 6 0 1.911825 -1.102460 0.226286 7 1 0 1.717951 -1.255455 1.271763 8 1 0 2.440299 -1.887719 -0.280162 9 6 0 -1.515438 -0.015022 0.399692 10 1 0 -1.720886 0.100266 1.450375 11 6 0 -0.741458 1.110226 -0.236481 12 1 0 -1.193968 2.060016 0.033580 13 1 0 -0.775356 1.026291 -1.317037 14 6 0 -1.911872 -1.102417 -0.226296 15 1 0 -1.718059 -1.255382 -1.271789 16 1 0 -2.440339 -1.887680 0.280154 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1900249 2.5067589 1.9153502 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 220.7523142923 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) = -231.690944616 A.U. after 12 cycles Convg = 0.3385D-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 0.000599906 0.001165448 -0.000768671 2 1 -0.000247083 -0.000046472 0.000125346 3 6 0.000273996 -0.000777414 0.000466919 4 1 -0.000021825 0.000146352 0.000033866 5 1 -0.000190031 -0.000012937 -0.000025238 6 6 0.000410535 -0.000387054 0.000275371 7 1 0.000076317 0.000039513 0.000012247 8 1 0.000143887 -0.000127034 -0.000064020 9 6 -0.000598707 0.001165982 0.000768528 10 1 0.000246686 -0.000047044 -0.000124864 11 6 -0.000274484 -0.000779833 -0.000468988 12 1 0.000021789 0.000148219 -0.000033261 13 1 0.000189605 -0.000012758 0.000026153 14 6 -0.000410164 -0.000387051 -0.000275414 15 1 -0.000076362 0.000039643 -0.000012126 16 1 -0.000144065 -0.000127559 0.000064153 ------------------------------------------------------------------- Cartesian Forces: Max 0.001165982 RMS 0.000397430 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002164514 RMS 0.000543282 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 4 5 DE= -6.68D-04 DEPred=-6.10D-04 R= 1.10D+00 SS= 1.41D+00 RLast= 4.86D-01 DXNew= 1.4270D+00 1.4575D+00 Trust test= 1.10D+00 RLast= 4.86D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 0 Eigenvalues --- 0.00257 0.00434 0.00658 0.01723 0.01821 Eigenvalues --- 0.03200 0.03200 0.03214 0.03303 0.04218 Eigenvalues --- 0.04645 0.05441 0.05574 0.09085 0.09464 Eigenvalues --- 0.12663 0.12813 0.15996 0.15998 0.16000 Eigenvalues --- 0.16000 0.16011 0.16020 0.21944 0.21948 Eigenvalues --- 0.22001 0.24058 0.30025 0.31539 0.33289 Eigenvalues --- 0.35414 0.35488 0.35495 0.35607 0.36450 Eigenvalues --- 0.36455 0.36758 0.36767 0.36899 0.36985 Eigenvalues --- 0.62940 0.63088 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-5.44111701D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.29215 -0.29215 Iteration 1 RMS(Cart)= 0.09007894 RMS(Int)= 0.00269380 Iteration 2 RMS(Cart)= 0.00393679 RMS(Int)= 0.00002085 Iteration 3 RMS(Cart)= 0.00000524 RMS(Int)= 0.00002027 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002027 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03480 0.00006 0.00000 0.00038 0.00038 2.03518 R2 2.84712 0.00085 -0.00035 0.00209 0.00175 2.84887 R3 2.48659 -0.00034 0.00014 -0.00089 -0.00074 2.48584 R4 2.05259 -0.00013 0.00014 -0.00013 0.00001 2.05260 R5 2.04911 0.00003 -0.00002 0.00025 0.00023 2.04934 R6 2.94143 0.00095 -0.00070 -0.00107 -0.00176 2.93967 R7 2.03004 -0.00003 0.00006 0.00040 0.00047 2.03051 R8 2.02862 -0.00005 0.00001 -0.00033 -0.00032 2.02831 R9 2.03480 0.00006 0.00000 0.00038 0.00038 2.03518 R10 2.84713 0.00085 -0.00034 0.00208 0.00174 2.84887 R11 2.48659 -0.00034 0.00014 -0.00089 -0.00075 2.48584 R12 2.05259 -0.00013 0.00013 -0.00013 0.00000 2.05259 R13 2.04911 0.00003 -0.00002 0.00025 0.00023 2.04934 R14 2.03004 -0.00003 0.00006 0.00040 0.00047 2.03051 R15 2.02863 -0.00005 0.00001 -0.00033 -0.00032 2.02831 A1 2.01537 -0.00055 -0.00096 -0.00249 -0.00350 2.01187 A2 2.08886 -0.00021 0.00058 0.00012 0.00067 2.08953 A3 2.17863 0.00077 0.00031 0.00280 0.00308 2.18171 A4 1.91142 -0.00063 0.00094 -0.00016 0.00082 1.91224 A5 1.92506 -0.00061 -0.00154 -0.00053 -0.00209 1.92297 A6 1.94027 0.00216 -0.00621 0.00637 0.00015 1.94042 A7 1.87803 0.00033 -0.00007 -0.00053 -0.00062 1.87741 A8 1.89797 -0.00085 0.00618 -0.00469 0.00150 1.89947 A9 1.90983 -0.00047 0.00108 -0.00076 0.00027 1.91010 A10 2.12505 0.00010 -0.00056 0.00078 0.00022 2.12527 A11 2.12748 -0.00007 0.00051 -0.00065 -0.00014 2.12734 A12 2.03063 -0.00004 0.00004 -0.00009 -0.00006 2.03057 A13 2.01537 -0.00055 -0.00097 -0.00249 -0.00349 2.01187 A14 2.08886 -0.00021 0.00058 0.00012 0.00067 2.08953 A15 2.17863 0.00077 0.00031 0.00280 0.00307 2.18170 A16 1.94026 0.00216 -0.00621 0.00636 0.00014 1.94041 A17 1.89796 -0.00085 0.00617 -0.00466 0.00150 1.89947 A18 1.90983 -0.00047 0.00109 -0.00076 0.00027 1.91010 A19 1.91142 -0.00063 0.00095 -0.00017 0.00082 1.91224 A20 1.92506 -0.00061 -0.00153 -0.00054 -0.00209 1.92297 A21 1.87804 0.00033 -0.00006 -0.00053 -0.00062 1.87742 A22 2.12505 0.00011 -0.00056 0.00078 0.00022 2.12527 A23 2.12748 -0.00007 0.00052 -0.00065 -0.00014 2.12734 A24 2.03063 -0.00004 0.00004 -0.00009 -0.00006 2.03058 D1 -0.85337 -0.00026 -0.03998 -0.05363 -0.09361 -0.94698 D2 -2.91708 0.00008 -0.03955 -0.05256 -0.09210 -3.00918 D3 1.24436 -0.00036 -0.03557 -0.05553 -0.09111 1.15325 D4 2.31591 -0.00052 -0.03604 -0.07175 -0.10780 2.20811 D5 0.25219 -0.00017 -0.03561 -0.07069 -0.10628 0.14591 D6 -1.86955 -0.00061 -0.03164 -0.07365 -0.10530 -1.97484 D7 -3.13317 -0.00017 0.00129 -0.00723 -0.00594 -3.13911 D8 0.00113 0.00004 0.00031 -0.00077 -0.00047 0.00066 D9 -0.02034 0.00009 -0.00281 0.01157 0.00877 -0.01158 D10 3.11396 0.00030 -0.00379 0.01802 0.01424 3.12820 D11 1.28397 0.00016 0.01616 -0.02727 -0.01109 1.27288 D12 -2.89354 0.00018 0.01756 -0.02655 -0.00899 -2.90254 D13 -0.84664 -0.00018 0.02153 -0.03028 -0.00873 -0.85537 D14 -2.89354 0.00018 0.01756 -0.02655 -0.00900 -2.90254 D15 -0.78787 0.00020 0.01896 -0.02583 -0.00691 -0.79478 D16 1.25904 -0.00016 0.02293 -0.02956 -0.00664 1.25240 D17 -0.84664 -0.00018 0.02153 -0.03029 -0.00874 -0.85538 D18 1.25904 -0.00016 0.02293 -0.02957 -0.00665 1.25239 D19 -2.97724 -0.00051 0.02689 -0.03330 -0.00638 -2.98363 D20 1.24429 -0.00036 -0.03558 -0.05547 -0.09107 1.15322 D21 -0.85344 -0.00026 -0.03997 -0.05359 -0.09357 -0.94701 D22 -2.91716 0.00008 -0.03955 -0.05252 -0.09206 -3.00922 D23 -1.86961 -0.00061 -0.03164 -0.07363 -0.10528 -1.97489 D24 2.31585 -0.00052 -0.03603 -0.07175 -0.10778 2.20807 D25 0.25213 -0.00017 -0.03561 -0.07068 -0.10627 0.14586 D26 -3.13316 -0.00017 0.00129 -0.00724 -0.00596 -3.13911 D27 0.00114 0.00004 0.00031 -0.00077 -0.00047 0.00067 D28 -0.02035 0.00009 -0.00281 0.01159 0.00878 -0.01157 D29 3.11395 0.00030 -0.00380 0.01806 0.01427 3.12822 Item Value Threshold Converged? Maximum Force 0.002165 0.000450 NO RMS Force 0.000543 0.000300 NO Maximum Displacement 0.316981 0.001800 NO RMS Displacement 0.089486 0.001200 NO Predicted change in Energy=-1.999972D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.539648 0.039459 0.276275 2 1 0 1.749649 -0.030139 1.330280 3 6 0 0.720461 -1.090961 -0.292772 4 1 0 1.194922 -2.038956 -0.056138 5 1 0 0.671146 -1.010270 -1.373103 6 6 0 1.981536 1.071020 -0.410039 7 1 0 1.789362 1.174791 -1.462107 8 1 0 2.551909 1.855527 0.049600 9 6 0 -1.539635 0.039841 -0.276287 10 1 0 -1.749620 -0.029684 -1.330300 11 6 0 -0.720741 -1.090787 0.292761 12 1 0 -1.195434 -2.038663 0.056122 13 1 0 -0.671408 -1.010105 1.373091 14 6 0 -1.981305 1.071485 0.410042 15 1 0 -1.789140 1.175182 1.462119 16 1 0 -2.551487 1.856133 -0.049592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076973 0.000000 3 C 1.507559 2.195193 0.000000 4 H 2.132873 2.503043 1.086188 0.000000 5 H 2.139316 3.071173 1.084462 1.751266 0.000000 6 C 1.315451 2.072446 2.505639 3.227377 2.641284 7 H 2.091245 3.041522 2.764693 3.557847 2.456180 8 H 2.091448 2.416505 3.486146 4.125481 3.711353 9 C 3.128468 3.661331 2.527255 3.442044 2.682031 10 H 3.661304 4.395858 2.881679 3.785630 2.612181 11 C 2.527269 2.881709 1.555606 2.165761 2.172311 12 H 3.442054 3.785652 2.165760 2.392990 2.566008 13 H 2.682045 2.612218 2.172312 2.566012 3.056801 14 C 3.671523 3.997553 3.531241 4.469965 3.814290 15 H 3.711728 3.740749 3.809612 4.641165 4.343695 16 H 4.488194 4.895083 4.410232 5.404382 4.511465 6 7 8 9 10 6 C 0.000000 7 H 1.074498 0.000000 8 H 1.073333 1.824867 0.000000 9 C 3.671494 3.711671 4.488168 0.000000 10 H 3.997494 3.740658 4.895027 1.076973 0.000000 11 C 3.531238 3.809596 4.410230 1.507556 2.195190 12 H 4.469963 4.641154 5.404381 2.132874 2.503055 13 H 3.814283 4.343675 4.511458 2.139311 3.071171 14 C 4.046806 4.211121 4.614614 1.315450 2.072448 15 H 4.211155 4.621339 4.615494 2.091245 3.041523 16 H 4.614610 4.615452 5.104360 2.091447 2.416507 11 12 13 14 15 11 C 0.000000 12 H 1.086186 0.000000 13 H 1.084462 1.751269 0.000000 14 C 2.505634 3.227364 2.641271 0.000000 15 H 2.764687 3.557824 2.456162 1.074498 0.000000 16 H 3.486141 4.125469 3.711340 1.073333 1.824867 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.505257 -0.036512 -0.425506 2 1 0 1.611195 0.033060 -1.494996 3 6 0 0.745775 1.094008 0.220903 4 1 0 1.194938 2.041945 -0.061003 5 1 0 0.802325 1.013323 1.300879 6 6 0 2.012013 -1.068126 0.214322 7 1 0 1.923621 -1.171873 1.280141 8 1 0 2.534612 -1.852703 -0.298878 9 6 0 -1.505238 -0.036520 0.425510 10 1 0 -1.611144 0.033030 1.495004 11 6 0 -0.745775 1.094009 -0.220899 12 1 0 -1.194940 2.041942 0.061012 13 1 0 -0.802328 1.013320 -1.300875 14 6 0 -2.012028 -1.068111 -0.214329 15 1 0 -1.923672 -1.171832 -1.280154 16 1 0 -2.534628 -1.852690 0.298866 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3578794 2.3757288 1.8648538 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 219.8833553599 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) = -231.691251295 A.U. after 12 cycles Convg = 0.3079D-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 0.000805565 -0.000044096 -0.000566932 2 1 -0.000241310 0.000147470 0.000030183 3 6 -0.000426213 0.000073835 0.000670285 4 1 0.000123398 0.000128429 0.000396059 5 1 -0.000038822 -0.000182356 -0.000089852 6 6 0.000375065 -0.000287723 -0.000170772 7 1 -0.000030864 0.000130128 0.000104674 8 1 -0.000018508 0.000032936 0.000015208 9 6 -0.000808509 -0.000044329 0.000567394 10 1 0.000241271 0.000147721 -0.000030257 11 6 0.000430129 0.000077034 -0.000670005 12 1 -0.000123924 0.000127665 -0.000396334 13 1 0.000038726 -0.000183140 0.000089865 14 6 -0.000375928 -0.000287200 0.000170555 15 1 0.000030942 0.000130122 -0.000104710 16 1 0.000018981 0.000033503 -0.000015358 ------------------------------------------------------------------- Cartesian Forces: Max 0.000808509 RMS 0.000303377 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002130508 RMS 0.000462959 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 5 6 DE= -3.07D-04 DEPred=-2.00D-04 R= 1.53D+00 SS= 1.41D+00 RLast= 3.47D-01 DXNew= 2.4000D+00 1.0409D+00 Trust test= 1.53D+00 RLast= 3.47D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 0 Eigenvalues --- 0.00104 0.00521 0.00658 0.01725 0.01908 Eigenvalues --- 0.03200 0.03200 0.03275 0.03334 0.04216 Eigenvalues --- 0.04617 0.05435 0.05513 0.09091 0.09474 Eigenvalues --- 0.12665 0.12724 0.15987 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16052 0.21937 0.21947 Eigenvalues --- 0.22000 0.22363 0.29465 0.31539 0.32403 Eigenvalues --- 0.35414 0.35488 0.35501 0.35557 0.36451 Eigenvalues --- 0.36461 0.36758 0.36770 0.36899 0.36950 Eigenvalues --- 0.62940 0.63184 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-4.88327518D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.50126 -1.74031 0.23905 Iteration 1 RMS(Cart)= 0.19863472 RMS(Int)= 0.01489305 Iteration 2 RMS(Cart)= 0.02054211 RMS(Int)= 0.00013374 Iteration 3 RMS(Cart)= 0.00017210 RMS(Int)= 0.00003252 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00003252 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03518 -0.00003 0.00057 -0.00012 0.00045 2.03563 R2 2.84887 0.00025 0.00291 -0.00172 0.00119 2.85006 R3 2.48584 0.00004 -0.00123 0.00043 -0.00080 2.48504 R4 2.05260 0.00003 -0.00010 0.00079 0.00069 2.05328 R5 2.04934 0.00008 0.00036 0.00066 0.00102 2.05036 R6 2.93967 0.00036 -0.00208 -0.00387 -0.00595 2.93372 R7 2.03051 -0.00008 0.00065 -0.00001 0.00064 2.03114 R8 2.02831 0.00002 -0.00049 0.00010 -0.00039 2.02791 R9 2.03518 -0.00003 0.00057 -0.00012 0.00045 2.03563 R10 2.84887 0.00025 0.00290 -0.00170 0.00119 2.85006 R11 2.48584 0.00004 -0.00124 0.00043 -0.00080 2.48504 R12 2.05259 0.00003 -0.00011 0.00079 0.00068 2.05328 R13 2.04934 0.00008 0.00036 0.00066 0.00102 2.05036 R14 2.03051 -0.00008 0.00065 -0.00001 0.00064 2.03114 R15 2.02831 0.00002 -0.00049 0.00010 -0.00039 2.02791 A1 2.01187 -0.00010 -0.00446 0.00117 -0.00337 2.00850 A2 2.08953 -0.00011 0.00052 0.00004 0.00048 2.09001 A3 2.18171 0.00021 0.00437 -0.00132 0.00297 2.18467 A4 1.91224 -0.00068 0.00046 -0.00609 -0.00567 1.90656 A5 1.92297 -0.00066 -0.00187 -0.00287 -0.00477 1.91820 A6 1.94042 0.00213 0.00531 0.00747 0.01278 1.95320 A7 1.87741 0.00035 -0.00088 -0.00032 -0.00119 1.87622 A8 1.89947 -0.00078 -0.00281 -0.00073 -0.00352 1.89594 A9 1.91010 -0.00043 -0.00049 0.00230 0.00187 1.91197 A10 2.12527 0.00013 0.00078 0.00084 0.00160 2.12687 A11 2.12734 -0.00006 -0.00063 -0.00028 -0.00092 2.12641 A12 2.03057 -0.00007 -0.00012 -0.00058 -0.00071 2.02986 A13 2.01187 -0.00010 -0.00446 0.00117 -0.00337 2.00850 A14 2.08953 -0.00011 0.00053 0.00002 0.00047 2.09001 A15 2.18170 0.00021 0.00436 -0.00131 0.00297 2.18467 A16 1.94041 0.00213 0.00530 0.00749 0.01279 1.95320 A17 1.89947 -0.00078 -0.00279 -0.00076 -0.00353 1.89594 A18 1.91010 -0.00043 -0.00049 0.00230 0.00187 1.91197 A19 1.91224 -0.00068 0.00046 -0.00609 -0.00567 1.90657 A20 1.92297 -0.00066 -0.00189 -0.00286 -0.00477 1.91820 A21 1.87742 0.00035 -0.00088 -0.00032 -0.00119 1.87622 A22 2.12527 0.00013 0.00078 0.00083 0.00160 2.12687 A23 2.12734 -0.00006 -0.00063 -0.00027 -0.00092 2.12642 A24 2.03058 -0.00007 -0.00011 -0.00059 -0.00072 2.02986 D1 -0.94698 -0.00026 -0.10783 -0.08144 -0.18927 -1.13625 D2 -3.00918 0.00011 -0.10590 -0.07563 -0.18159 3.09242 D3 1.15325 -0.00032 -0.10768 -0.08159 -0.18927 0.96398 D4 2.20811 -0.00029 -0.13234 -0.07190 -0.20420 2.00391 D5 0.14591 0.00009 -0.13041 -0.06609 -0.19652 -0.05061 D6 -1.97484 -0.00034 -0.13219 -0.07204 -0.20420 -2.17905 D7 -3.13911 0.00008 -0.00998 0.01425 0.00425 -3.13486 D8 0.00066 -0.00004 -0.00096 -0.00248 -0.00346 -0.00280 D9 -0.01158 0.00011 0.01546 0.00432 0.01981 0.00823 D10 3.12820 -0.00002 0.02448 -0.01241 0.01209 3.14029 D11 1.27288 0.00001 -0.02987 -0.07516 -0.10502 1.16786 D12 -2.90254 0.00000 -0.02787 -0.07853 -0.10638 -3.00892 D13 -0.85537 -0.00026 -0.03072 -0.07805 -0.10878 -0.96415 D14 -2.90254 0.00000 -0.02788 -0.07852 -0.10638 -3.00892 D15 -0.79478 -0.00001 -0.02589 -0.08189 -0.10773 -0.90251 D16 1.25240 -0.00028 -0.02873 -0.08141 -0.11014 1.14226 D17 -0.85538 -0.00026 -0.03074 -0.07801 -0.10878 -0.96416 D18 1.25239 -0.00028 -0.02875 -0.08138 -0.11013 1.14226 D19 -2.98363 -0.00054 -0.03159 -0.08091 -0.11254 -3.09616 D20 1.15322 -0.00032 -0.10760 -0.08164 -0.18925 0.96397 D21 -0.94701 -0.00026 -0.10777 -0.08147 -0.18924 -1.13625 D22 -3.00922 0.00011 -0.10584 -0.07566 -0.18156 3.09241 D23 -1.97489 -0.00034 -0.13216 -0.07201 -0.20414 -2.17903 D24 2.20807 -0.00029 -0.13233 -0.07184 -0.20413 2.00394 D25 0.14586 0.00009 -0.13040 -0.06603 -0.19645 -0.05059 D26 -3.13911 0.00008 -0.01000 0.01431 0.00428 -3.13483 D27 0.00067 -0.00004 -0.00095 -0.00249 -0.00347 -0.00280 D28 -0.01157 0.00011 0.01549 0.00428 0.01979 0.00823 D29 3.12822 -0.00002 0.02453 -0.01252 0.01204 3.14026 Item Value Threshold Converged? Maximum Force 0.002131 0.000450 NO RMS Force 0.000463 0.000300 NO Maximum Displacement 0.626480 0.001800 NO RMS Displacement 0.198136 0.001200 NO Predicted change in Energy=-3.033773D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.527659 0.110349 0.232963 2 1 0 1.574334 0.195112 1.305819 3 6 0 0.723186 -1.056957 -0.281672 4 1 0 1.209450 -1.983569 0.010785 5 1 0 0.690561 -1.033725 -1.365934 6 6 0 2.149887 0.991725 -0.518902 7 1 0 2.120881 0.943091 -1.592243 8 1 0 2.707668 1.804418 -0.094626 9 6 0 -1.527664 0.110705 -0.232969 10 1 0 -1.574313 0.195497 -1.305824 11 6 0 -0.723461 -1.056793 0.281654 12 1 0 -1.209927 -1.983290 -0.010815 13 1 0 -0.690830 -1.033578 1.365917 14 6 0 -2.149670 0.992229 0.518906 15 1 0 -2.120658 0.943585 1.592247 16 1 0 -2.707239 1.805072 0.094642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077211 0.000000 3 C 1.508187 2.193685 0.000000 4 H 2.129581 2.560645 1.086552 0.000000 5 H 2.136845 3.070726 1.085002 1.751229 0.000000 6 C 1.315026 2.072549 2.507759 3.165023 2.636199 7 H 2.092068 3.042524 2.769719 3.459155 2.450476 8 H 2.090360 2.415690 3.487208 4.074876 3.706751 9 C 3.090645 3.463723 2.536164 3.455024 2.741141 10 H 3.463717 4.090801 2.809987 3.772416 2.577645 11 C 2.536164 2.809989 1.552457 2.160654 2.171298 12 H 3.455014 3.772408 2.160644 2.419472 2.519896 13 H 2.741140 2.577646 2.171299 2.519907 3.061251 14 C 3.792390 3.888808 3.618478 4.516331 3.965353 15 H 3.981476 3.780902 3.949834 4.707321 4.534705 16 H 4.563505 4.731890 4.483373 5.449888 4.662306 6 7 8 9 10 6 C 0.000000 7 H 1.074834 0.000000 8 H 1.073125 1.824571 0.000000 9 C 3.792405 3.981504 4.563533 0.000000 10 H 3.888816 3.780924 4.731911 1.077211 0.000000 11 C 3.618487 3.949849 4.483387 1.508188 2.193688 12 H 4.516328 4.707324 5.449890 2.129583 2.560652 13 H 3.965359 4.534717 4.662317 2.136846 3.070728 14 C 4.423035 4.764133 4.962842 1.315026 2.072548 15 H 4.764119 5.303926 5.186454 2.092068 3.042522 16 H 4.962826 5.186456 5.418213 2.090361 2.415690 11 12 13 14 15 11 C 0.000000 12 H 1.086546 0.000000 13 H 1.085003 1.751230 0.000000 14 C 2.507759 3.165033 2.636197 0.000000 15 H 2.769717 3.459167 2.450471 1.074834 0.000000 16 H 3.487209 4.074893 3.706748 1.073125 1.824571 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.474455 -0.101830 0.462589 2 1 0 -1.357412 -0.186607 1.530061 3 6 0 -0.757743 1.065573 -0.168378 4 1 0 -1.193978 1.992127 0.194653 5 1 0 -0.890395 1.042353 -1.244990 6 6 0 -2.203692 -0.983274 -0.185920 7 1 0 -2.338268 -0.934629 -1.251186 8 1 0 -2.690365 -1.796035 0.318230 9 6 0 1.474465 -0.101825 -0.462591 10 1 0 1.357416 -0.186604 -1.530063 11 6 0 0.757749 1.065575 0.168381 12 1 0 1.193970 1.992131 -0.194646 13 1 0 0.890401 1.042349 1.244994 14 6 0 2.203685 -0.983282 0.185918 15 1 0 2.338245 -0.934649 1.251186 16 1 0 2.690337 -1.796056 -0.318230 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7999489 2.1576477 1.7698919 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.5044849781 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) = -231.691610227 A.U. after 13 cycles Convg = 0.2115D-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 -0.000464511 -0.000466371 0.001147270 2 1 0.000230113 0.000217567 -0.000219349 3 6 -0.000657850 0.000377221 -0.000152680 4 1 -0.000170747 -0.000246955 0.000307928 5 1 -0.000055235 -0.000417271 0.000013804 6 6 -0.000313553 0.000642441 -0.000786242 7 1 0.000091971 -0.000028736 0.000164956 8 1 0.000295197 -0.000076987 0.000037334 9 6 0.000466461 -0.000465810 -0.001146754 10 1 -0.000230813 0.000216782 0.000218869 11 6 0.000659554 0.000378744 0.000153511 12 1 0.000168082 -0.000249593 -0.000308190 13 1 0.000054900 -0.000417668 -0.000014629 14 6 0.000315310 0.000643384 0.000786397 15 1 -0.000092802 -0.000029230 -0.000164767 16 1 -0.000296077 -0.000077519 -0.000037456 ------------------------------------------------------------------- Cartesian Forces: Max 0.001147270 RMS 0.000414459 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001159573 RMS 0.000275231 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 6 7 DE= -3.59D-04 DEPred=-3.03D-04 R= 1.18D+00 SS= 1.41D+00 RLast= 7.49D-01 DXNew= 2.4000D+00 2.2464D+00 Trust test= 1.18D+00 RLast= 7.49D-01 DXMaxT set to 2.25D+00 ITU= 1 1 1 1 1 0 0 Eigenvalues --- 0.00107 0.00494 0.00658 0.01727 0.01907 Eigenvalues --- 0.03200 0.03200 0.03262 0.03383 0.04139 Eigenvalues --- 0.04557 0.05414 0.05472 0.09213 0.09600 Eigenvalues --- 0.12745 0.12754 0.15988 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16102 0.21328 0.21961 Eigenvalues --- 0.22000 0.22364 0.30163 0.31539 0.32493 Eigenvalues --- 0.35414 0.35488 0.35501 0.35621 0.36451 Eigenvalues --- 0.36470 0.36758 0.36771 0.36899 0.36939 Eigenvalues --- 0.62940 0.63325 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-1.42657085D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.04900 -0.20618 -0.08625 0.24342 Iteration 1 RMS(Cart)= 0.02381898 RMS(Int)= 0.00021173 Iteration 2 RMS(Cart)= 0.00045505 RMS(Int)= 0.00000989 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000989 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03563 -0.00019 -0.00004 -0.00054 -0.00058 2.03505 R2 2.85006 0.00025 0.00007 0.00093 0.00100 2.85106 R3 2.48504 0.00073 -0.00004 0.00126 0.00122 2.48626 R4 2.05328 0.00022 -0.00008 0.00058 0.00049 2.05378 R5 2.05036 -0.00002 0.00003 -0.00008 -0.00005 2.05031 R6 2.93372 -0.00116 0.00057 -0.00344 -0.00287 2.93085 R7 2.03114 -0.00017 -0.00009 -0.00049 -0.00058 2.03056 R8 2.02791 0.00011 0.00002 0.00034 0.00036 2.02827 R9 2.03563 -0.00019 -0.00004 -0.00054 -0.00058 2.03505 R10 2.85006 0.00025 0.00007 0.00093 0.00100 2.85106 R11 2.48504 0.00073 -0.00004 0.00126 0.00122 2.48626 R12 2.05328 0.00022 -0.00008 0.00058 0.00050 2.05378 R13 2.05036 -0.00002 0.00003 -0.00008 -0.00005 2.05031 R14 2.03114 -0.00017 -0.00009 -0.00049 -0.00058 2.03056 R15 2.02791 0.00011 0.00002 0.00034 0.00036 2.02827 A1 2.00850 0.00061 0.00119 0.00272 0.00390 2.01240 A2 2.09001 -0.00006 -0.00057 -0.00086 -0.00143 2.08858 A3 2.18467 -0.00054 -0.00060 -0.00186 -0.00247 2.18221 A4 1.90656 0.00024 -0.00119 0.00121 0.00002 1.90658 A5 1.91820 0.00010 0.00137 0.00124 0.00260 1.92080 A6 1.95320 -0.00002 0.00578 -0.00235 0.00343 1.95663 A7 1.87622 0.00000 0.00010 -0.00099 -0.00087 1.87534 A8 1.89594 -0.00025 -0.00556 0.00070 -0.00484 1.89110 A9 1.91197 -0.00007 -0.00085 0.00023 -0.00061 1.91136 A10 2.12687 0.00002 0.00051 -0.00028 0.00021 2.12709 A11 2.12641 0.00000 -0.00045 0.00044 -0.00003 2.12638 A12 2.02986 -0.00002 -0.00006 -0.00007 -0.00014 2.02972 A13 2.00850 0.00060 0.00119 0.00271 0.00389 2.01240 A14 2.09001 -0.00006 -0.00057 -0.00085 -0.00143 2.08858 A15 2.18467 -0.00054 -0.00060 -0.00186 -0.00247 2.18221 A16 1.95320 -0.00002 0.00578 -0.00235 0.00343 1.95663 A17 1.89594 -0.00025 -0.00555 0.00070 -0.00484 1.89110 A18 1.91197 -0.00007 -0.00086 0.00023 -0.00061 1.91136 A19 1.90657 0.00024 -0.00120 0.00122 0.00002 1.90659 A20 1.91820 0.00010 0.00137 0.00124 0.00260 1.92080 A21 1.87622 0.00000 0.00009 -0.00099 -0.00088 1.87534 A22 2.12687 0.00002 0.00051 -0.00028 0.00021 2.12709 A23 2.12642 0.00000 -0.00045 0.00043 -0.00004 2.12638 A24 2.02986 -0.00002 -0.00006 -0.00007 -0.00014 2.02972 D1 -1.13625 0.00021 0.03875 -0.01210 0.02666 -1.10959 D2 3.09242 0.00001 0.03853 -0.01234 0.02618 3.11860 D3 0.96398 0.00005 0.03468 -0.01190 0.02279 0.98677 D4 2.00391 0.00019 0.03697 -0.01267 0.02430 2.02821 D5 -0.05061 0.00000 0.03675 -0.01291 0.02383 -0.02678 D6 -2.17905 0.00003 0.03290 -0.01248 0.02043 -2.15862 D7 -3.13486 -0.00009 0.00007 -0.00531 -0.00524 -3.14010 D8 -0.00280 0.00024 -0.00035 0.00634 0.00599 0.00319 D9 0.00823 -0.00007 0.00193 -0.00471 -0.00279 0.00544 D10 3.14029 0.00026 0.00151 0.00694 0.00844 -3.13445 D11 1.16786 -0.00020 -0.01687 -0.01984 -0.03670 1.13115 D12 -3.00892 -0.00008 -0.01843 -0.01934 -0.03776 -3.04668 D13 -0.96415 -0.00026 -0.02190 -0.02000 -0.04190 -1.00605 D14 -3.00892 -0.00008 -0.01843 -0.01934 -0.03776 -3.04668 D15 -0.90251 0.00005 -0.01999 -0.01884 -0.03882 -0.94133 D16 1.14226 -0.00014 -0.02346 -0.01950 -0.04296 1.09930 D17 -0.96416 -0.00026 -0.02190 -0.02000 -0.04190 -1.00606 D18 1.14226 -0.00014 -0.02346 -0.01949 -0.04296 1.09930 D19 -3.09616 -0.00032 -0.02692 -0.02015 -0.04710 3.13992 D20 0.96397 0.00005 0.03468 -0.01188 0.02281 0.98678 D21 -1.13625 0.00021 0.03874 -0.01207 0.02667 -1.10958 D22 3.09241 0.00002 0.03853 -0.01231 0.02621 3.11862 D23 -2.17903 0.00003 0.03291 -0.01250 0.02041 -2.15861 D24 2.00394 0.00019 0.03696 -0.01269 0.02427 2.02821 D25 -0.05059 0.00000 0.03675 -0.01293 0.02381 -0.02678 D26 -3.13483 -0.00009 0.00007 -0.00536 -0.00529 -3.14012 D27 -0.00280 0.00024 -0.00035 0.00635 0.00600 0.00319 D28 0.00823 -0.00007 0.00193 -0.00472 -0.00279 0.00544 D29 3.14026 0.00026 0.00151 0.00699 0.00849 -3.13444 Item Value Threshold Converged? Maximum Force 0.001160 0.000450 NO RMS Force 0.000275 0.000300 YES Maximum Displacement 0.075453 0.001800 NO RMS Displacement 0.023783 0.001200 NO Predicted change in Energy=-3.802294D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.519751 0.116696 0.236236 2 1 0 1.570704 0.211996 1.307704 3 6 0 0.727115 -1.063344 -0.269192 4 1 0 1.210294 -1.982778 0.050713 5 1 0 0.711994 -1.064191 -1.354063 6 6 0 2.131093 0.997989 -0.525718 7 1 0 2.102402 0.937717 -1.598169 8 1 0 2.687554 1.816351 -0.110218 9 6 0 -1.519737 0.117064 -0.236241 10 1 0 -1.570679 0.212380 -1.307708 11 6 0 -0.727385 -1.063174 0.269173 12 1 0 -1.210782 -1.982490 -0.050742 13 1 0 -0.712265 -1.064034 1.354044 14 6 0 -2.130864 0.998496 0.525724 15 1 0 -2.102191 0.938203 1.598173 16 1 0 -2.687140 1.816989 0.110234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076904 0.000000 3 C 1.508717 2.196528 0.000000 4 H 2.130252 2.554791 1.086812 0.000000 5 H 2.139162 3.074254 1.084976 1.750857 0.000000 6 C 1.315671 2.072018 2.507201 3.172557 2.636775 7 H 2.092509 3.041951 2.768003 3.470441 2.449583 8 H 2.091081 2.414915 3.487297 4.079409 3.707763 9 C 3.075991 3.455952 2.538266 3.456118 2.761433 10 H 3.455962 4.087624 2.825924 3.794448 2.615794 11 C 2.538267 2.825919 1.550938 2.155922 2.169495 12 H 3.456118 3.794444 2.155920 2.423201 2.497796 13 H 2.761433 2.615788 2.169495 2.497798 3.059796 14 C 3.766745 3.864154 3.612634 4.502996 3.983732 15 H 3.955782 3.755250 3.936777 4.679671 4.543667 16 H 4.539252 4.705229 4.483015 5.443507 4.690360 6 7 8 9 10 6 C 0.000000 7 H 1.074526 0.000000 8 H 1.073315 1.824389 0.000000 9 C 3.766747 3.955781 4.539246 0.000000 10 H 3.864169 3.755263 4.705236 1.076904 0.000000 11 C 3.612637 3.936779 4.483014 1.508717 2.196529 12 H 4.502997 4.679671 5.443505 2.130256 2.554788 13 H 3.983733 4.543667 4.690357 2.139161 3.074253 14 C 4.389740 4.736576 4.928536 1.315671 2.072018 15 H 4.736579 5.281590 5.160562 2.092510 3.041952 16 H 4.928546 5.160569 5.379213 2.091081 2.414915 11 12 13 14 15 11 C 0.000000 12 H 1.086812 0.000000 13 H 1.084976 1.750858 0.000000 14 C 2.507201 3.172561 2.636773 0.000000 15 H 2.768003 3.470443 2.449581 1.074526 0.000000 16 H 3.487297 4.079410 3.707761 1.073315 1.824389 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.465482 -0.106826 -0.466683 2 1 0 1.351376 -0.202138 -1.533275 3 6 0 0.759946 1.073313 0.154378 4 1 0 1.188411 1.992687 -0.235917 5 1 0 0.911506 1.074168 1.228716 6 6 0 2.186419 -0.988187 0.192439 7 1 0 2.322670 -0.927905 1.256585 8 1 0 2.672422 -1.806618 -0.303521 9 6 0 -1.465482 -0.106826 0.466684 10 1 0 -1.351387 -0.202129 1.533277 11 6 0 -0.759948 1.073314 -0.154379 12 1 0 -1.188410 1.992690 0.235913 13 1 0 -0.911507 1.074165 -1.228717 14 6 0 -2.186416 -0.988190 -0.192439 15 1 0 -2.322669 -0.927906 -1.256584 16 1 0 -2.672429 -1.806613 0.303524 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7417421 2.1825345 1.7813547 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.6507047571 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) = -231.691662067 A.U. after 13 cycles Convg = 0.2157D-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 -0.000049756 -0.000164810 -0.000018443 2 1 -0.000133624 0.000010682 -0.000029921 3 6 -0.000054344 0.000230217 -0.000060081 4 1 0.000078004 -0.000074796 0.000027504 5 1 0.000109044 0.000110856 0.000022516 6 6 0.000228681 -0.000248708 -0.000031325 7 1 -0.000116525 0.000056124 -0.000043898 8 1 -0.000157712 0.000080301 -0.000001354 9 6 0.000048470 -0.000165658 0.000018590 10 1 0.000134165 0.000011068 0.000029848 11 6 0.000055547 0.000231287 0.000060412 12 1 -0.000078553 -0.000074700 -0.000027678 13 1 -0.000108962 0.000110702 -0.000022554 14 6 -0.000229940 -0.000249750 0.000031195 15 1 0.000117191 0.000056503 0.000043878 16 1 0.000158316 0.000080681 0.000001313 ------------------------------------------------------------------- Cartesian Forces: Max 0.000249750 RMS 0.000114001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000370653 RMS 0.000115747 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 -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 7 8 DE= -5.18D-05 DEPred=-3.80D-05 R= 1.36D+00 SS= 1.41D+00 RLast= 1.50D-01 DXNew= 3.7780D+00 4.5043D-01 Trust test= 1.36D+00 RLast= 1.50D-01 DXMaxT set to 2.25D+00 ITU= 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00107 0.00345 0.00658 0.01724 0.01886 Eigenvalues --- 0.03200 0.03200 0.03261 0.03801 0.04117 Eigenvalues --- 0.04588 0.05421 0.05579 0.09234 0.09934 Eigenvalues --- 0.12720 0.12766 0.15991 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16191 0.21418 0.21964 Eigenvalues --- 0.21977 0.22000 0.29887 0.31539 0.32704 Eigenvalues --- 0.35412 0.35443 0.35488 0.35501 0.36438 Eigenvalues --- 0.36451 0.36758 0.36772 0.36899 0.36981 Eigenvalues --- 0.62940 0.63217 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-2.46264166D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.96413 0.14920 -0.44587 0.42211 -0.08958 Iteration 1 RMS(Cart)= 0.00552799 RMS(Int)= 0.00001712 Iteration 2 RMS(Cart)= 0.00001540 RMS(Int)= 0.00001142 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001142 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03505 -0.00004 -0.00006 -0.00007 -0.00012 2.03493 R2 2.85106 -0.00037 -0.00059 -0.00020 -0.00078 2.85028 R3 2.48626 -0.00005 0.00016 -0.00018 -0.00002 2.48624 R4 2.05378 0.00011 0.00010 0.00018 0.00028 2.05405 R5 2.05031 -0.00002 0.00003 -0.00011 -0.00008 2.05023 R6 2.93085 -0.00004 -0.00020 -0.00005 -0.00025 2.93060 R7 2.03056 0.00004 -0.00004 0.00012 0.00007 2.03063 R8 2.02827 -0.00002 0.00005 -0.00009 -0.00004 2.02823 R9 2.03505 -0.00004 -0.00006 -0.00007 -0.00012 2.03493 R10 2.85106 -0.00037 -0.00058 -0.00020 -0.00079 2.85027 R11 2.48626 -0.00005 0.00016 -0.00018 -0.00002 2.48623 R12 2.05378 0.00011 0.00010 0.00018 0.00028 2.05405 R13 2.05031 -0.00002 0.00003 -0.00011 -0.00008 2.05023 R14 2.03056 0.00004 -0.00004 0.00012 0.00007 2.03063 R15 2.02827 -0.00002 0.00005 -0.00009 -0.00004 2.02823 A1 2.01240 0.00003 0.00034 -0.00014 0.00024 2.01264 A2 2.08858 0.00016 0.00006 0.00051 0.00061 2.08919 A3 2.18221 -0.00018 -0.00050 -0.00038 -0.00084 2.18136 A4 1.90658 0.00010 -0.00063 0.00137 0.00075 1.90733 A5 1.92080 -0.00008 -0.00041 -0.00058 -0.00099 1.91981 A6 1.95663 -0.00024 -0.00063 -0.00073 -0.00137 1.95526 A7 1.87534 -0.00003 0.00008 0.00010 0.00018 1.87552 A8 1.89110 0.00008 0.00117 -0.00050 0.00067 1.89177 A9 1.91136 0.00017 0.00048 0.00039 0.00085 1.91221 A10 2.12709 -0.00002 -0.00007 -0.00009 -0.00016 2.12693 A11 2.12638 0.00000 0.00010 -0.00006 0.00004 2.12642 A12 2.02972 0.00002 -0.00005 0.00016 0.00011 2.02983 A13 2.01240 0.00003 0.00034 -0.00014 0.00024 2.01264 A14 2.08858 0.00016 0.00006 0.00052 0.00061 2.08919 A15 2.18221 -0.00018 -0.00050 -0.00038 -0.00085 2.18136 A16 1.95663 -0.00024 -0.00063 -0.00074 -0.00137 1.95526 A17 1.89110 0.00008 0.00116 -0.00049 0.00067 1.89177 A18 1.91136 0.00017 0.00048 0.00039 0.00085 1.91221 A19 1.90659 0.00010 -0.00063 0.00136 0.00074 1.90733 A20 1.92080 -0.00008 -0.00041 -0.00058 -0.00099 1.91981 A21 1.87534 -0.00003 0.00008 0.00010 0.00018 1.87552 A22 2.12709 -0.00002 -0.00007 -0.00009 -0.00016 2.12693 A23 2.12638 0.00000 0.00010 -0.00007 0.00004 2.12642 A24 2.02972 0.00002 -0.00005 0.00016 0.00012 2.02983 D1 -1.10959 -0.00006 -0.00353 -0.00050 -0.00403 -1.11363 D2 3.11860 -0.00005 -0.00302 -0.00110 -0.00411 3.11449 D3 0.98677 -0.00005 -0.00288 -0.00068 -0.00356 0.98321 D4 2.02821 0.00003 0.00078 -0.00196 -0.00119 2.02702 D5 -0.02678 0.00004 0.00129 -0.00256 -0.00127 -0.02805 D6 -2.15862 0.00004 0.00144 -0.00215 -0.00072 -2.15933 D7 -3.14010 0.00016 0.00304 0.00038 0.00342 -3.13667 D8 0.00319 -0.00010 -0.00036 -0.00112 -0.00147 0.00172 D9 0.00544 0.00006 -0.00143 0.00190 0.00046 0.00590 D10 -3.13445 -0.00020 -0.00483 0.00041 -0.00443 -3.13888 D11 1.13115 -0.00014 -0.00194 -0.00363 -0.00557 1.12558 D12 -3.04668 -0.00011 -0.00233 -0.00272 -0.00505 -3.05173 D13 -1.00605 0.00000 -0.00132 -0.00266 -0.00398 -1.01004 D14 -3.04668 -0.00011 -0.00232 -0.00272 -0.00504 -3.05173 D15 -0.94133 -0.00008 -0.00271 -0.00181 -0.00452 -0.94585 D16 1.09930 0.00003 -0.00170 -0.00175 -0.00346 1.09584 D17 -1.00606 0.00000 -0.00132 -0.00267 -0.00398 -1.01004 D18 1.09930 0.00003 -0.00170 -0.00176 -0.00346 1.09584 D19 3.13992 0.00014 -0.00070 -0.00171 -0.00240 3.13753 D20 0.98678 -0.00005 -0.00289 -0.00068 -0.00357 0.98321 D21 -1.10958 -0.00006 -0.00354 -0.00050 -0.00404 -1.11362 D22 3.11862 -0.00005 -0.00303 -0.00110 -0.00412 3.11450 D23 -2.15861 0.00004 0.00144 -0.00214 -0.00071 -2.15933 D24 2.02821 0.00003 0.00079 -0.00197 -0.00118 2.02703 D25 -0.02678 0.00004 0.00130 -0.00257 -0.00126 -0.02804 D26 -3.14012 0.00016 0.00305 0.00039 0.00345 -3.13667 D27 0.00319 -0.00010 -0.00036 -0.00112 -0.00147 0.00172 D28 0.00544 0.00006 -0.00144 0.00191 0.00047 0.00591 D29 -3.13444 -0.00020 -0.00485 0.00041 -0.00445 -3.13888 Item Value Threshold Converged? Maximum Force 0.000371 0.000450 YES RMS Force 0.000116 0.000300 YES Maximum Displacement 0.017085 0.001800 NO RMS Displacement 0.005529 0.001200 NO Predicted change in Energy=-4.409335D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.516362 0.117424 0.236136 2 1 0 1.562152 0.217343 1.307351 3 6 0 0.727416 -1.065030 -0.268185 4 1 0 1.211559 -1.983323 0.054028 5 1 0 0.714686 -1.067101 -1.353044 6 6 0 2.127772 0.997299 -0.527380 7 1 0 2.101075 0.933547 -1.599719 8 1 0 2.678521 1.820290 -0.113473 9 6 0 -1.516352 0.117784 -0.236141 10 1 0 -1.562124 0.217723 -1.307355 11 6 0 -0.727689 -1.064862 0.268167 12 1 0 -1.212051 -1.983036 -0.054056 13 1 0 -0.714959 -1.066947 1.353025 14 6 0 -2.127547 0.997799 0.527385 15 1 0 -2.100858 0.934034 1.599724 16 1 0 -2.678099 1.820928 0.113488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076839 0.000000 3 C 1.508301 2.196265 0.000000 4 H 2.130541 2.556691 1.086958 0.000000 5 H 2.138054 3.073385 1.084935 1.751055 0.000000 6 C 1.315659 2.072316 2.506268 3.172001 2.634441 7 H 2.092441 3.042111 2.766628 3.469041 2.446531 8 H 2.091075 2.415462 3.486520 4.080136 3.705430 9 C 3.069268 3.445210 2.536646 3.455481 2.762056 10 H 3.445214 4.074038 2.822644 3.793584 2.614712 11 C 2.536649 2.822645 1.550807 2.156410 2.169970 12 H 3.455485 3.793586 2.156413 2.426018 2.497722 13 H 2.762059 2.614713 2.169970 2.497721 3.060505 14 C 3.760048 3.851147 3.610957 4.501198 3.984735 15 H 3.951013 3.743897 3.935031 4.676778 4.544300 16 H 4.528849 4.687912 4.480174 5.441075 4.690673 6 7 8 9 10 6 C 0.000000 7 H 1.074564 0.000000 8 H 1.073294 1.824469 0.000000 9 C 3.760054 3.951025 4.528856 0.000000 10 H 3.851159 3.743916 4.687925 1.076839 0.000000 11 C 3.610963 3.935040 4.480181 1.508300 2.196264 12 H 4.501205 4.676786 5.441081 2.130540 2.556687 13 H 3.984740 4.544307 4.690678 2.138053 3.073384 14 C 4.384092 4.733914 4.917873 1.315659 2.072316 15 H 4.733907 5.281352 5.153926 2.092441 3.042112 16 H 4.917872 5.153933 5.361426 2.091074 2.415463 11 12 13 14 15 11 C 0.000000 12 H 1.086958 0.000000 13 H 1.084935 1.751056 0.000000 14 C 2.506266 3.172001 2.634438 0.000000 15 H 2.766627 3.469044 2.446528 1.074564 0.000000 16 H 3.486518 4.080136 3.705427 1.073294 1.824469 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.461590 -0.107910 -0.467816 2 1 0 1.341144 -0.207843 -1.533221 3 6 0 0.760272 1.074641 0.152425 4 1 0 1.188862 1.992874 -0.240811 5 1 0 0.915478 1.076721 1.226199 6 6 0 2.183627 -0.987852 0.191975 7 1 0 2.323106 -0.924089 1.255539 8 1 0 2.663639 -1.810911 -0.302110 9 6 0 -1.461592 -0.107909 0.467817 10 1 0 -1.341151 -0.207835 1.533223 11 6 0 -0.760277 1.074641 -0.152427 12 1 0 -1.188870 1.992874 0.240807 13 1 0 -0.915484 1.076716 -1.226201 14 6 0 -2.183620 -0.987858 -0.191974 15 1 0 -2.323092 -0.924103 -1.255539 16 1 0 -2.663630 -1.810918 0.302113 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7362926 2.1890763 1.7850692 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7472295908 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) = -231.691666590 A.U. after 9 cycles Convg = 0.4364D-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 0.000041672 -0.000000330 -0.000047041 2 1 -0.000018548 0.000000023 -0.000003982 3 6 0.000055349 -0.000011396 0.000079349 4 1 0.000007026 0.000001592 0.000001516 5 1 -0.000015834 0.000011690 0.000003446 6 6 -0.000014124 0.000005437 0.000025565 7 1 0.000006582 -0.000007441 -0.000014061 8 1 -0.000002855 -0.000000068 -0.000007283 9 6 -0.000042232 -0.000000232 0.000047087 10 1 0.000018495 0.000000101 0.000004014 11 6 -0.000055123 -0.000010783 -0.000079329 12 1 -0.000006608 0.000001545 -0.000001530 13 1 0.000015901 0.000011548 -0.000003415 14 6 0.000014290 0.000005909 -0.000025635 15 1 -0.000006731 -0.000007571 0.000013995 16 1 0.000002741 -0.000000023 0.000007304 ------------------------------------------------------------------- Cartesian Forces: Max 0.000079349 RMS 0.000025414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000050021 RMS 0.000015316 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 Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 DE= -4.52D-06 DEPred=-4.41D-06 R= 1.03D+00 SS= 1.41D+00 RLast= 1.85D-02 DXNew= 3.7780D+00 5.5608D-02 Trust test= 1.03D+00 RLast= 1.85D-02 DXMaxT set to 2.25D+00 ITU= 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00104 0.00351 0.00658 0.01724 0.01878 Eigenvalues --- 0.03200 0.03200 0.03243 0.04125 0.04162 Eigenvalues --- 0.04344 0.05420 0.05555 0.09224 0.10140 Eigenvalues --- 0.12738 0.12758 0.15936 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16162 0.20544 0.21762 Eigenvalues --- 0.21963 0.22000 0.29728 0.31539 0.32962 Eigenvalues --- 0.35390 0.35416 0.35489 0.35514 0.36430 Eigenvalues --- 0.36451 0.36758 0.36771 0.36899 0.36926 Eigenvalues --- 0.62940 0.63215 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-7.88491305D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.14222 -0.08752 -0.02029 -0.02713 -0.00729 Iteration 1 RMS(Cart)= 0.00813318 RMS(Int)= 0.00002787 Iteration 2 RMS(Cart)= 0.00003709 RMS(Int)= 0.00000078 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03493 0.00000 -0.00003 0.00000 -0.00003 2.03490 R2 2.85028 -0.00001 0.00000 -0.00002 -0.00002 2.85026 R3 2.48624 -0.00001 0.00003 -0.00003 0.00000 2.48623 R4 2.05405 0.00000 0.00009 -0.00002 0.00007 2.05412 R5 2.05023 0.00000 0.00002 -0.00001 0.00001 2.05024 R6 2.93060 0.00004 -0.00041 0.00021 -0.00020 2.93040 R7 2.03063 0.00001 0.00000 0.00005 0.00006 2.03069 R8 2.02823 0.00000 0.00000 -0.00002 -0.00002 2.02821 R9 2.03493 0.00000 -0.00003 0.00000 -0.00003 2.03490 R10 2.85027 -0.00001 0.00000 -0.00001 -0.00002 2.85026 R11 2.48623 -0.00001 0.00003 -0.00003 0.00000 2.48623 R12 2.05405 0.00000 0.00009 -0.00002 0.00007 2.05412 R13 2.05023 0.00000 0.00002 -0.00001 0.00001 2.05024 R14 2.03063 0.00001 0.00000 0.00005 0.00006 2.03069 R15 2.02823 0.00000 0.00000 -0.00002 -0.00002 2.02821 A1 2.01264 -0.00001 0.00011 -0.00008 0.00003 2.01266 A2 2.08919 0.00001 0.00003 0.00006 0.00009 2.08928 A3 2.18136 0.00000 -0.00013 0.00001 -0.00012 2.18124 A4 1.90733 0.00000 -0.00008 0.00025 0.00017 1.90750 A5 1.91981 -0.00003 -0.00018 -0.00023 -0.00041 1.91940 A6 1.95526 0.00005 0.00043 -0.00001 0.00042 1.95568 A7 1.87552 0.00001 -0.00007 0.00006 -0.00001 1.87551 A8 1.89177 -0.00001 -0.00028 0.00030 0.00003 1.89180 A9 1.91221 -0.00002 0.00015 -0.00035 -0.00020 1.91201 A10 2.12693 -0.00001 0.00005 -0.00007 -0.00002 2.12691 A11 2.12642 0.00001 -0.00003 0.00008 0.00005 2.12647 A12 2.02983 0.00000 -0.00002 -0.00001 -0.00003 2.02980 A13 2.01264 -0.00001 0.00011 -0.00008 0.00003 2.01266 A14 2.08919 0.00001 0.00003 0.00006 0.00009 2.08928 A15 2.18136 0.00000 -0.00013 0.00001 -0.00012 2.18124 A16 1.95526 0.00005 0.00043 -0.00001 0.00042 1.95568 A17 1.89177 -0.00001 -0.00028 0.00030 0.00002 1.89180 A18 1.91221 -0.00002 0.00015 -0.00035 -0.00020 1.91201 A19 1.90733 0.00000 -0.00008 0.00025 0.00017 1.90750 A20 1.91981 -0.00003 -0.00018 -0.00023 -0.00041 1.91940 A21 1.87552 0.00001 -0.00007 0.00006 -0.00001 1.87551 A22 2.12693 -0.00001 0.00005 -0.00007 -0.00002 2.12691 A23 2.12642 0.00001 -0.00003 0.00008 0.00005 2.12647 A24 2.02983 0.00000 -0.00002 -0.00001 -0.00003 2.02980 D1 -1.11363 -0.00002 -0.00631 -0.00059 -0.00690 -1.12053 D2 3.11449 -0.00001 -0.00607 -0.00068 -0.00675 3.10774 D3 0.98321 0.00000 -0.00644 -0.00005 -0.00649 0.97671 D4 2.02702 -0.00001 -0.00665 -0.00028 -0.00694 2.02008 D5 -0.02805 -0.00001 -0.00641 -0.00037 -0.00678 -0.03483 D6 -2.15933 0.00001 -0.00678 0.00026 -0.00652 -2.16586 D7 -3.13667 0.00000 0.00030 -0.00040 -0.00010 -3.13678 D8 0.00172 0.00000 0.00000 0.00026 0.00025 0.00198 D9 0.00590 -0.00001 0.00066 -0.00073 -0.00007 0.00584 D10 -3.13888 -0.00001 0.00035 -0.00007 0.00029 -3.13860 D11 1.12558 -0.00004 -0.00650 -0.00123 -0.00772 1.11786 D12 -3.05173 -0.00002 -0.00651 -0.00072 -0.00723 -3.05896 D13 -1.01004 -0.00002 -0.00667 -0.00068 -0.00735 -1.01738 D14 -3.05173 -0.00002 -0.00651 -0.00072 -0.00723 -3.05896 D15 -0.94585 0.00001 -0.00652 -0.00022 -0.00674 -0.95259 D16 1.09584 0.00000 -0.00668 -0.00018 -0.00686 1.08898 D17 -1.01004 -0.00002 -0.00667 -0.00068 -0.00734 -1.01738 D18 1.09584 0.00000 -0.00668 -0.00017 -0.00685 1.08899 D19 3.13753 0.00000 -0.00684 -0.00013 -0.00697 3.13056 D20 0.98321 0.00000 -0.00644 -0.00006 -0.00650 0.97672 D21 -1.11362 -0.00002 -0.00631 -0.00060 -0.00691 -1.12053 D22 3.11450 -0.00001 -0.00607 -0.00068 -0.00675 3.10774 D23 -2.15933 0.00001 -0.00678 0.00025 -0.00653 -2.16585 D24 2.02703 -0.00001 -0.00665 -0.00029 -0.00694 2.02009 D25 -0.02804 -0.00001 -0.00641 -0.00037 -0.00678 -0.03483 D26 -3.13667 0.00000 0.00030 -0.00041 -0.00011 -3.13678 D27 0.00172 0.00000 0.00000 0.00026 0.00026 0.00198 D28 0.00591 -0.00001 0.00066 -0.00073 -0.00007 0.00583 D29 -3.13888 -0.00001 0.00035 -0.00006 0.00029 -3.13860 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.021673 0.001800 NO RMS Displacement 0.008129 0.001200 NO Predicted change in Energy=-6.005023D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.514840 0.120770 0.234112 2 1 0 1.553731 0.228309 1.304846 3 6 0 0.727821 -1.064346 -0.266931 4 1 0 1.212519 -1.981072 0.059006 5 1 0 0.716719 -1.069977 -1.351802 6 6 0 2.132275 0.994371 -0.531754 7 1 0 2.112535 0.922812 -1.603781 8 1 0 2.681525 1.819571 -0.120285 9 6 0 -1.514829 0.121133 -0.234117 10 1 0 -1.553699 0.228691 -1.304850 11 6 0 -0.728091 -1.064176 0.266913 12 1 0 -1.213006 -1.980783 -0.059035 13 1 0 -0.716990 -1.069823 1.351783 14 6 0 -2.132051 0.994876 0.531759 15 1 0 -2.112326 0.923302 1.603785 16 1 0 -2.681106 1.820211 0.120299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076823 0.000000 3 C 1.508291 2.196262 0.000000 4 H 2.130680 2.559278 1.086993 0.000000 5 H 2.137755 3.073095 1.084942 1.751083 0.000000 6 C 1.315658 2.072357 2.506180 3.169891 2.633973 7 H 2.092454 3.042155 2.766478 3.465174 2.446018 8 H 2.091095 2.415581 3.486466 4.078604 3.704941 9 C 3.065637 3.434524 2.536911 3.455953 2.765460 10 H 3.434527 4.057909 2.820381 3.794089 2.616016 11 C 2.536910 2.820378 1.550700 2.156361 2.169734 12 H 3.455952 3.794086 2.156360 2.428396 2.494925 13 H 2.765460 2.616013 2.169734 2.494926 3.060212 14 C 3.761977 3.843212 3.613471 4.501768 3.990854 15 H 3.959343 3.743308 3.939132 4.677213 4.551061 16 H 4.528467 4.676660 4.482343 5.441859 4.697391 6 7 8 9 10 6 C 0.000000 7 H 1.074594 0.000000 8 H 1.073284 1.824469 0.000000 9 C 3.761981 3.959348 4.528470 0.000000 10 H 3.843220 3.743318 4.676667 1.076823 0.000000 11 C 3.613472 3.939134 4.482343 1.508292 2.196262 12 H 4.501767 4.677214 5.441858 2.130681 2.559277 13 H 3.990855 4.551062 4.697392 2.137756 3.073096 14 C 4.394944 4.752077 4.927048 1.315658 2.072357 15 H 4.752075 5.304520 5.172690 2.092453 3.042155 16 H 4.927050 5.172695 5.368025 2.091095 2.415581 11 12 13 14 15 11 C 0.000000 12 H 1.086993 0.000000 13 H 1.084942 1.751082 0.000000 14 C 2.506181 3.169894 2.633974 0.000000 15 H 2.766478 3.465178 2.446020 1.074594 0.000000 16 H 3.486467 4.078607 3.704942 1.073284 1.824469 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.459382 -0.111017 -0.468759 2 1 0 1.329877 -0.218568 -1.532342 3 6 0 0.760807 1.074196 0.149469 4 1 0 1.188505 1.990862 -0.248465 5 1 0 0.919961 1.079835 1.222659 6 6 0 2.189171 -0.984688 0.190834 7 1 0 2.337788 -0.913120 1.252693 8 1 0 2.667008 -1.809956 -0.301652 9 6 0 -1.459384 -0.111015 0.468759 10 1 0 -1.329883 -0.218562 1.532344 11 6 0 -0.760807 1.074196 -0.149470 12 1 0 -1.188503 1.990863 0.248463 13 1 0 -0.919961 1.079835 -1.222660 14 6 0 -2.189169 -0.984690 -0.190834 15 1 0 -2.337784 -0.913124 -1.252692 16 1 0 -2.667007 -1.809956 0.301654 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7519211 2.1840237 1.7826866 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7248429018 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) = -231.691666907 A.U. after 9 cycles Convg = 0.6612D-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 0.000001997 0.000002825 0.000033488 2 1 0.000003317 0.000005146 0.000000611 3 6 0.000029178 -0.000018429 -0.000042369 4 1 -0.000014371 0.000014551 -0.000003248 5 1 0.000000290 -0.000007786 -0.000007568 6 6 0.000003640 -0.000001431 -0.000003865 7 1 -0.000006586 0.000004296 0.000000601 8 1 -0.000001664 0.000001010 0.000000030 9 6 -0.000001773 0.000002774 -0.000033495 10 1 -0.000003260 0.000005138 -0.000000631 11 6 -0.000029245 -0.000018632 0.000042305 12 1 0.000014172 0.000014585 0.000003274 13 1 -0.000000316 -0.000007713 0.000007575 14 6 -0.000003807 -0.000001708 0.000003903 15 1 0.000006682 0.000004376 -0.000000565 16 1 0.000001746 0.000000997 -0.000000046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042369 RMS 0.000014146 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000031130 RMS 0.000009598 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 -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 DE= -3.17D-07 DEPred=-6.01D-07 R= 5.27D-01 Trust test= 5.27D-01 RLast= 3.17D-02 DXMaxT set to 2.25D+00 ITU= 0 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00155 0.00323 0.00658 0.01724 0.01810 Eigenvalues --- 0.03200 0.03200 0.03254 0.03992 0.04123 Eigenvalues --- 0.04390 0.05420 0.05522 0.09227 0.10130 Eigenvalues --- 0.12746 0.12761 0.15922 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16179 0.20635 0.21621 Eigenvalues --- 0.21963 0.22000 0.29715 0.31539 0.32957 Eigenvalues --- 0.35414 0.35489 0.35506 0.35538 0.36426 Eigenvalues --- 0.36451 0.36758 0.36770 0.36899 0.36916 Eigenvalues --- 0.62940 0.63217 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-1.97082112D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.71324 0.30975 -0.01902 -0.00892 0.00495 Iteration 1 RMS(Cart)= 0.00331857 RMS(Int)= 0.00000435 Iteration 2 RMS(Cart)= 0.00000604 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03490 0.00000 0.00000 0.00000 0.00000 2.03491 R2 2.85026 0.00002 -0.00001 0.00005 0.00004 2.85029 R3 2.48623 0.00000 0.00001 -0.00001 0.00000 2.48623 R4 2.05412 -0.00002 -0.00001 -0.00005 -0.00006 2.05406 R5 2.05024 0.00001 -0.00001 0.00001 0.00000 2.05025 R6 2.93040 0.00002 0.00007 0.00015 0.00022 2.93062 R7 2.03069 0.00000 -0.00002 0.00001 -0.00001 2.03068 R8 2.02821 0.00000 0.00001 -0.00001 0.00000 2.02821 R9 2.03490 0.00000 0.00000 0.00000 0.00000 2.03491 R10 2.85026 0.00002 -0.00002 0.00005 0.00004 2.85029 R11 2.48623 0.00000 0.00001 -0.00001 0.00000 2.48623 R12 2.05412 -0.00002 -0.00001 -0.00005 -0.00006 2.05406 R13 2.05024 0.00001 -0.00001 0.00001 0.00000 2.05025 R14 2.03069 0.00000 -0.00002 0.00001 -0.00001 2.03068 R15 2.02821 0.00000 0.00001 -0.00001 0.00000 2.02821 A1 2.01266 0.00001 0.00003 0.00000 0.00003 2.01269 A2 2.08928 0.00000 -0.00002 0.00000 -0.00002 2.08926 A3 2.18124 -0.00001 -0.00001 0.00000 -0.00001 2.18123 A4 1.90750 0.00001 0.00000 0.00001 0.00000 1.90750 A5 1.91940 0.00002 0.00013 0.00003 0.00016 1.91956 A6 1.95568 -0.00003 -0.00020 0.00004 -0.00017 1.95552 A7 1.87551 0.00000 0.00001 0.00002 0.00003 1.87553 A8 1.89180 0.00001 0.00001 -0.00002 -0.00001 1.89179 A9 1.91201 0.00001 0.00007 -0.00007 0.00000 1.91200 A10 2.12691 0.00000 0.00000 -0.00001 -0.00001 2.12690 A11 2.12647 0.00000 -0.00001 0.00001 0.00001 2.12648 A12 2.02980 0.00000 0.00001 -0.00001 0.00001 2.02981 A13 2.01266 0.00001 0.00003 0.00000 0.00003 2.01269 A14 2.08928 0.00000 -0.00002 0.00000 -0.00002 2.08926 A15 2.18124 -0.00001 -0.00001 0.00000 -0.00001 2.18123 A16 1.95568 -0.00003 -0.00020 0.00004 -0.00017 1.95552 A17 1.89180 0.00001 0.00001 -0.00002 -0.00001 1.89179 A18 1.91201 0.00001 0.00007 -0.00007 0.00000 1.91200 A19 1.90750 0.00001 0.00000 0.00001 0.00000 1.90750 A20 1.91940 0.00002 0.00013 0.00003 0.00016 1.91956 A21 1.87551 0.00000 0.00001 0.00002 0.00003 1.87553 A22 2.12691 0.00000 0.00000 -0.00001 -0.00001 2.12690 A23 2.12647 0.00000 -0.00001 0.00001 0.00001 2.12648 A24 2.02980 0.00000 0.00001 -0.00001 0.00001 2.02981 D1 -1.12053 0.00001 0.00293 0.00007 0.00300 -1.11753 D2 3.10774 0.00000 0.00284 0.00003 0.00288 3.11062 D3 0.97671 0.00000 0.00281 0.00008 0.00288 0.97960 D4 2.02008 0.00001 0.00307 0.00026 0.00333 2.02342 D5 -0.03483 0.00000 0.00298 0.00022 0.00321 -0.03162 D6 -2.16586 0.00000 0.00295 0.00027 0.00322 -2.16264 D7 -3.13678 0.00001 0.00007 0.00015 0.00021 -3.13656 D8 0.00198 0.00000 -0.00007 0.00007 0.00001 0.00198 D9 0.00584 0.00001 -0.00008 -0.00005 -0.00013 0.00570 D10 -3.13860 0.00000 -0.00021 -0.00013 -0.00034 -3.13894 D11 1.11786 0.00001 0.00246 -0.00006 0.00240 1.12026 D12 -3.05896 0.00000 0.00233 -0.00004 0.00230 -3.05666 D13 -1.01738 0.00001 0.00239 -0.00007 0.00232 -1.01506 D14 -3.05896 0.00000 0.00233 -0.00004 0.00230 -3.05666 D15 -0.95259 0.00000 0.00221 -0.00002 0.00219 -0.95040 D16 1.08898 0.00000 0.00226 -0.00005 0.00221 1.09120 D17 -1.01738 0.00001 0.00239 -0.00007 0.00232 -1.01506 D18 1.08899 0.00000 0.00226 -0.00005 0.00221 1.09120 D19 3.13056 0.00000 0.00231 -0.00008 0.00224 3.13280 D20 0.97672 0.00000 0.00281 0.00007 0.00288 0.97960 D21 -1.12053 0.00001 0.00293 0.00007 0.00300 -1.11753 D22 3.10774 0.00000 0.00284 0.00003 0.00287 3.11062 D23 -2.16585 0.00000 0.00295 0.00027 0.00322 -2.16264 D24 2.02009 0.00001 0.00307 0.00026 0.00333 2.02342 D25 -0.03483 0.00000 0.00298 0.00022 0.00321 -0.03162 D26 -3.13678 0.00001 0.00007 0.00015 0.00022 -3.13656 D27 0.00198 0.00000 -0.00007 0.00007 0.00000 0.00198 D28 0.00583 0.00001 -0.00008 -0.00005 -0.00013 0.00570 D29 -3.13860 0.00000 -0.00021 -0.00013 -0.00034 -3.13894 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.009897 0.001800 NO RMS Displacement 0.003320 0.001200 NO Predicted change in Energy=-1.192737D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.515276 0.119443 0.235032 2 1 0 1.556819 0.224163 1.305948 3 6 0 0.727782 -1.064876 -0.267206 4 1 0 1.212224 -1.982094 0.057614 5 1 0 0.716294 -1.069364 -1.352080 6 6 0 2.129884 0.995711 -0.530061 7 1 0 2.107299 0.927111 -1.602221 8 1 0 2.679380 1.820347 -0.117787 9 6 0 -1.515265 0.119806 -0.235037 10 1 0 -1.556786 0.224546 -1.305952 11 6 0 -0.728053 -1.064705 0.267188 12 1 0 -1.212713 -1.981805 -0.057643 13 1 0 -0.716565 -1.069209 1.352062 14 6 0 -2.129661 0.996214 0.530065 15 1 0 -2.107089 0.927599 1.602225 16 1 0 -2.678960 1.820986 0.117801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076826 0.000000 3 C 1.508310 2.196300 0.000000 4 H 2.130675 2.558252 1.086960 0.000000 5 H 2.137887 3.073241 1.084944 1.751074 0.000000 6 C 1.315657 2.072346 2.506192 3.170928 2.634101 7 H 2.092442 3.042139 2.766467 3.466942 2.446095 8 H 2.091099 2.415568 3.486484 4.079445 3.705080 9 C 3.066781 3.438492 2.536881 3.455840 2.764374 10 H 3.438494 4.064057 2.821498 3.794205 2.615955 11 C 2.536881 2.821497 1.550817 2.156432 2.169835 12 H 3.455840 3.794204 2.156432 2.427675 2.495833 13 H 2.764374 2.615954 2.169835 2.495833 3.060305 14 C 3.760498 3.845542 3.612300 4.501303 3.988551 15 H 3.955232 3.742569 3.937159 4.676535 4.548325 16 H 4.527760 4.680103 4.481330 5.441356 4.694936 6 7 8 9 10 6 C 0.000000 7 H 1.074590 0.000000 8 H 1.073285 1.824470 0.000000 9 C 3.760500 3.955237 4.527763 0.000000 10 H 3.845548 3.742578 4.680109 1.076826 0.000000 11 C 3.612302 3.937161 4.481332 1.508310 2.196300 12 H 4.501304 4.676536 5.441357 2.130675 2.558251 13 H 3.988553 4.548328 4.694937 2.137887 3.073241 14 C 4.389487 4.743759 4.921970 1.315657 2.072346 15 H 4.743756 5.294292 5.163887 2.092442 3.042139 16 H 4.921970 5.163890 5.363517 2.091099 2.415568 11 12 13 14 15 11 C 0.000000 12 H 1.086960 0.000000 13 H 1.084944 1.751074 0.000000 14 C 2.506192 3.170929 2.634101 0.000000 15 H 2.766467 3.466944 2.446095 1.074590 0.000000 16 H 3.486484 4.079446 3.705080 1.073285 1.824470 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.460070 -0.109802 -0.468486 2 1 0 1.334067 -0.214534 -1.532774 3 6 0 0.760682 1.074613 0.150397 4 1 0 1.188643 1.991772 -0.246026 5 1 0 0.918537 1.079110 1.223787 6 6 0 2.186382 -0.986139 0.191408 7 1 0 2.331300 -0.917530 1.253968 8 1 0 2.664757 -1.810843 -0.301502 9 6 0 -1.460072 -0.109801 0.468487 10 1 0 -1.334071 -0.214530 1.532775 11 6 0 -0.760683 1.074613 -0.150398 12 1 0 -1.188644 1.991773 0.246024 13 1 0 -0.918538 1.079109 -1.223788 14 6 0 -2.186380 -0.986141 -0.191407 15 1 0 -2.331295 -0.917535 -1.253968 16 1 0 -2.664755 -1.810845 0.301504 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7437313 2.1868467 1.7840068 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7382919070 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) = -231.691667020 A.U. after 9 cycles Convg = 0.2715D-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 -0.000007868 0.000003567 -0.000004071 2 1 0.000001288 -0.000003112 0.000000520 3 6 0.000008146 -0.000000820 -0.000004577 4 1 -0.000002858 0.000000767 0.000002040 5 1 0.000000283 0.000001628 -0.000000252 6 6 -0.000001390 -0.000000653 0.000000750 7 1 0.000002145 -0.000000965 0.000000211 8 1 0.000000906 -0.000000412 -0.000000502 9 6 0.000007891 0.000003576 0.000004065 10 1 -0.000001285 -0.000003106 -0.000000517 11 6 -0.000008162 -0.000000827 0.000004565 12 1 0.000002853 0.000000761 -0.000002032 13 1 -0.000000277 0.000001635 0.000000257 14 6 0.000001397 -0.000000649 -0.000000745 15 1 -0.000002150 -0.000000967 -0.000000212 16 1 -0.000000919 -0.000000422 0.000000500 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008162 RMS 0.000003004 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000004836 RMS 0.000001693 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 -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 DE= -1.14D-07 DEPred=-1.19D-07 R= 9.53D-01 Trust test= 9.53D-01 RLast= 1.27D-02 DXMaxT set to 2.25D+00 ITU= 0 0 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00160 0.00348 0.00658 0.01724 0.01904 Eigenvalues --- 0.03200 0.03200 0.03257 0.04124 0.04218 Eigenvalues --- 0.04367 0.05420 0.05527 0.09226 0.10126 Eigenvalues --- 0.12759 0.12782 0.15920 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16195 0.20441 0.21763 Eigenvalues --- 0.21963 0.22000 0.29338 0.31539 0.33075 Eigenvalues --- 0.35295 0.35414 0.35489 0.35512 0.36430 Eigenvalues --- 0.36451 0.36758 0.36770 0.36899 0.36917 Eigenvalues --- 0.62940 0.63191 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-7.33189156D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.74752 0.19573 0.05879 -0.00094 -0.00110 Iteration 1 RMS(Cart)= 0.00041017 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03491 0.00000 0.00000 0.00000 0.00000 2.03491 R2 2.85029 0.00000 -0.00001 0.00000 -0.00001 2.85028 R3 2.48623 0.00000 0.00000 0.00000 0.00000 2.48623 R4 2.05406 0.00000 0.00001 -0.00001 0.00000 2.05406 R5 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R6 2.93062 0.00000 -0.00005 0.00004 -0.00001 2.93061 R7 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R8 2.02821 0.00000 0.00000 0.00000 0.00000 2.02821 R9 2.03491 0.00000 0.00000 0.00000 0.00000 2.03491 R10 2.85029 0.00000 -0.00001 0.00000 -0.00001 2.85028 R11 2.48623 0.00000 0.00000 0.00000 0.00000 2.48623 R12 2.05406 0.00000 0.00001 -0.00001 0.00000 2.05406 R13 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R14 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R15 2.02821 0.00000 0.00000 0.00000 0.00000 2.02821 A1 2.01269 0.00000 0.00000 -0.00001 -0.00001 2.01268 A2 2.08926 0.00000 0.00000 0.00001 0.00001 2.08927 A3 2.18123 0.00000 0.00000 0.00000 0.00000 2.18124 A4 1.90750 0.00000 -0.00001 0.00001 0.00000 1.90750 A5 1.91956 0.00000 -0.00002 0.00001 -0.00001 1.91955 A6 1.95552 0.00000 0.00002 -0.00002 0.00000 1.95551 A7 1.87553 0.00000 -0.00001 0.00002 0.00001 1.87555 A8 1.89179 0.00000 0.00000 -0.00002 -0.00002 1.89176 A9 1.91200 0.00000 0.00001 0.00001 0.00002 1.91203 A10 2.12690 0.00000 0.00000 0.00000 0.00000 2.12690 A11 2.12648 0.00000 0.00000 0.00001 0.00000 2.12648 A12 2.02981 0.00000 0.00000 0.00000 0.00000 2.02981 A13 2.01269 0.00000 0.00000 -0.00001 -0.00001 2.01268 A14 2.08926 0.00000 0.00000 0.00001 0.00001 2.08927 A15 2.18123 0.00000 0.00000 0.00000 0.00000 2.18124 A16 1.95552 0.00000 0.00002 -0.00002 0.00000 1.95551 A17 1.89179 0.00000 0.00000 -0.00002 -0.00002 1.89176 A18 1.91200 0.00000 0.00001 0.00001 0.00002 1.91203 A19 1.90750 0.00000 -0.00001 0.00001 0.00000 1.90750 A20 1.91956 0.00000 -0.00002 0.00001 -0.00001 1.91955 A21 1.87553 0.00000 -0.00001 0.00002 0.00001 1.87555 A22 2.12690 0.00000 0.00000 0.00000 0.00000 2.12690 A23 2.12648 0.00000 0.00000 0.00001 0.00000 2.12648 A24 2.02981 0.00000 0.00000 0.00000 0.00000 2.02981 D1 -1.11753 0.00000 -0.00034 0.00003 -0.00032 -1.11785 D2 3.11062 0.00000 -0.00032 -0.00001 -0.00033 3.11029 D3 0.97960 0.00000 -0.00034 0.00000 -0.00035 0.97925 D4 2.02342 0.00000 -0.00042 0.00000 -0.00043 2.02299 D5 -0.03162 0.00000 -0.00040 -0.00004 -0.00044 -0.03206 D6 -2.16264 0.00000 -0.00042 -0.00004 -0.00046 -2.16310 D7 -3.13656 0.00000 -0.00005 -0.00003 -0.00008 -3.13664 D8 0.00198 0.00000 -0.00001 -0.00002 -0.00003 0.00195 D9 0.00570 0.00000 0.00004 0.00000 0.00003 0.00574 D10 -3.13894 0.00000 0.00007 0.00001 0.00008 -3.13886 D11 1.12026 0.00000 -0.00022 -0.00002 -0.00024 1.12002 D12 -3.05666 0.00000 -0.00022 -0.00004 -0.00026 -3.05692 D13 -1.01506 0.00000 -0.00022 -0.00002 -0.00025 -1.01531 D14 -3.05666 0.00000 -0.00022 -0.00004 -0.00026 -3.05692 D15 -0.95040 0.00000 -0.00022 -0.00005 -0.00028 -0.95068 D16 1.09120 0.00000 -0.00022 -0.00004 -0.00026 1.09094 D17 -1.01506 0.00000 -0.00022 -0.00002 -0.00025 -1.01531 D18 1.09120 0.00000 -0.00022 -0.00004 -0.00026 1.09094 D19 3.13280 0.00000 -0.00023 -0.00002 -0.00025 3.13255 D20 0.97960 0.00000 -0.00034 -0.00001 -0.00035 0.97925 D21 -1.11753 0.00000 -0.00034 0.00003 -0.00032 -1.11784 D22 3.11062 0.00000 -0.00032 -0.00001 -0.00033 3.11029 D23 -2.16264 0.00000 -0.00042 -0.00004 -0.00046 -2.16309 D24 2.02342 0.00000 -0.00042 0.00000 -0.00043 2.02299 D25 -0.03162 0.00000 -0.00040 -0.00004 -0.00044 -0.03206 D26 -3.13656 0.00000 -0.00005 -0.00003 -0.00008 -3.13664 D27 0.00198 0.00000 -0.00001 -0.00002 -0.00003 0.00195 D28 0.00570 0.00000 0.00004 0.00000 0.00003 0.00574 D29 -3.13894 0.00000 0.00007 0.00001 0.00008 -3.13886 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001284 0.001800 YES RMS Displacement 0.000410 0.001200 YES Predicted change in Energy=-3.284973D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0768 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5083 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3157 -DE/DX = 0.0 ! ! R4 R(3,4) 1.087 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0849 -DE/DX = 0.0 ! ! R6 R(3,11) 1.5508 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0746 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0733 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0768 -DE/DX = 0.0 ! ! R10 R(9,11) 1.5083 -DE/DX = 0.0 ! ! R11 R(9,14) 1.3157 -DE/DX = 0.0 ! ! R12 R(11,12) 1.087 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0849 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0746 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0733 -DE/DX = 0.0 ! ! A1 A(2,1,3) 115.3188 -DE/DX = 0.0 ! ! A2 A(2,1,6) 119.7057 -DE/DX = 0.0 ! ! A3 A(3,1,6) 124.9755 -DE/DX = 0.0 ! ! A4 A(1,3,4) 109.2917 -DE/DX = 0.0 ! ! A5 A(1,3,5) 109.9827 -DE/DX = 0.0 ! ! A6 A(1,3,11) 112.0428 -DE/DX = 0.0 ! ! A7 A(4,3,5) 107.4602 -DE/DX = 0.0 ! ! A8 A(4,3,11) 108.3914 -DE/DX = 0.0 ! ! A9 A(5,3,11) 109.5498 -DE/DX = 0.0 ! ! A10 A(1,6,7) 121.8621 -DE/DX = 0.0 ! ! A11 A(1,6,8) 121.8381 -DE/DX = 0.0 ! ! A12 A(7,6,8) 116.2996 -DE/DX = 0.0 ! ! A13 A(10,9,11) 115.3188 -DE/DX = 0.0 ! ! A14 A(10,9,14) 119.7057 -DE/DX = 0.0 ! ! A15 A(11,9,14) 124.9755 -DE/DX = 0.0 ! ! A16 A(3,11,9) 112.0428 -DE/DX = 0.0 ! ! A17 A(3,11,12) 108.3914 -DE/DX = 0.0 ! ! A18 A(3,11,13) 109.5498 -DE/DX = 0.0 ! ! A19 A(9,11,12) 109.2917 -DE/DX = 0.0 ! ! A20 A(9,11,13) 109.9827 -DE/DX = 0.0 ! ! A21 A(12,11,13) 107.4602 -DE/DX = 0.0 ! ! A22 A(9,14,15) 121.8621 -DE/DX = 0.0 ! ! A23 A(9,14,16) 121.8381 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.2996 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -64.0298 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 178.2251 -DE/DX = 0.0 ! ! D3 D(2,1,3,11) 56.1268 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) 115.9332 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) -1.8119 -DE/DX = 0.0 ! ! D6 D(6,1,3,11) -123.9102 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) -179.7118 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) 0.1136 -DE/DX = 0.0 ! ! D9 D(3,1,6,7) 0.3268 -DE/DX = 0.0 ! ! D10 D(3,1,6,8) -179.8478 -DE/DX = 0.0 ! ! D11 D(1,3,11,9) 64.1863 -DE/DX = 0.0 ! ! D12 D(1,3,11,12) -175.1338 -DE/DX = 0.0 ! ! D13 D(1,3,11,13) -58.1588 -DE/DX = 0.0 ! ! D14 D(4,3,11,9) -175.1338 -DE/DX = 0.0 ! ! D15 D(4,3,11,12) -54.4539 -DE/DX = 0.0 ! ! D16 D(4,3,11,13) 62.5211 -DE/DX = 0.0 ! ! D17 D(5,3,11,9) -58.1588 -DE/DX = 0.0 ! ! D18 D(5,3,11,12) 62.5211 -DE/DX = 0.0 ! ! D19 D(5,3,11,13) 179.4961 -DE/DX = 0.0 ! ! D20 D(10,9,11,3) 56.1271 -DE/DX = 0.0 ! ! D21 D(10,9,11,12) -64.0296 -DE/DX = 0.0 ! ! D22 D(10,9,11,13) 178.2253 -DE/DX = 0.0 ! ! D23 D(14,9,11,3) -123.91 -DE/DX = 0.0 ! ! D24 D(14,9,11,12) 115.9334 -DE/DX = 0.0 ! ! D25 D(14,9,11,13) -1.8117 -DE/DX = 0.0 ! ! D26 D(10,9,14,15) -179.7118 -DE/DX = 0.0 ! ! D27 D(10,9,14,16) 0.1136 -DE/DX = 0.0 ! ! D28 D(11,9,14,15) 0.3267 -DE/DX = 0.0 ! ! D29 D(11,9,14,16) -179.8479 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.515276 0.119443 0.235032 2 1 0 1.556819 0.224163 1.305948 3 6 0 0.727782 -1.064876 -0.267206 4 1 0 1.212224 -1.982094 0.057614 5 1 0 0.716294 -1.069364 -1.352080 6 6 0 2.129884 0.995711 -0.530061 7 1 0 2.107299 0.927111 -1.602221 8 1 0 2.679380 1.820347 -0.117787 9 6 0 -1.515265 0.119806 -0.235037 10 1 0 -1.556786 0.224546 -1.305952 11 6 0 -0.728053 -1.064705 0.267188 12 1 0 -1.212713 -1.981805 -0.057643 13 1 0 -0.716565 -1.069209 1.352062 14 6 0 -2.129661 0.996214 0.530065 15 1 0 -2.107089 0.927599 1.602225 16 1 0 -2.678960 1.820986 0.117801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076826 0.000000 3 C 1.508310 2.196300 0.000000 4 H 2.130675 2.558252 1.086960 0.000000 5 H 2.137887 3.073241 1.084944 1.751074 0.000000 6 C 1.315657 2.072346 2.506192 3.170928 2.634101 7 H 2.092442 3.042139 2.766467 3.466942 2.446095 8 H 2.091099 2.415568 3.486484 4.079445 3.705080 9 C 3.066781 3.438492 2.536881 3.455840 2.764374 10 H 3.438494 4.064057 2.821498 3.794205 2.615955 11 C 2.536881 2.821497 1.550817 2.156432 2.169835 12 H 3.455840 3.794204 2.156432 2.427675 2.495833 13 H 2.764374 2.615954 2.169835 2.495833 3.060305 14 C 3.760498 3.845542 3.612300 4.501303 3.988551 15 H 3.955232 3.742569 3.937159 4.676535 4.548325 16 H 4.527760 4.680103 4.481330 5.441356 4.694936 6 7 8 9 10 6 C 0.000000 7 H 1.074590 0.000000 8 H 1.073285 1.824470 0.000000 9 C 3.760500 3.955237 4.527763 0.000000 10 H 3.845548 3.742578 4.680109 1.076826 0.000000 11 C 3.612302 3.937161 4.481332 1.508310 2.196300 12 H 4.501304 4.676536 5.441357 2.130675 2.558251 13 H 3.988553 4.548328 4.694937 2.137887 3.073241 14 C 4.389487 4.743759 4.921970 1.315657 2.072346 15 H 4.743756 5.294292 5.163887 2.092442 3.042139 16 H 4.921970 5.163890 5.363517 2.091099 2.415568 11 12 13 14 15 11 C 0.000000 12 H 1.086960 0.000000 13 H 1.084944 1.751074 0.000000 14 C 2.506192 3.170929 2.634101 0.000000 15 H 2.766467 3.466944 2.446095 1.074590 0.000000 16 H 3.486484 4.079446 3.705080 1.073285 1.824470 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.460070 -0.109802 -0.468486 2 1 0 1.334067 -0.214534 -1.532774 3 6 0 0.760682 1.074613 0.150397 4 1 0 1.188643 1.991772 -0.246026 5 1 0 0.918537 1.079110 1.223787 6 6 0 2.186382 -0.986139 0.191408 7 1 0 2.331300 -0.917530 1.253968 8 1 0 2.664757 -1.810843 -0.301502 9 6 0 -1.460072 -0.109801 0.468487 10 1 0 -1.334071 -0.214530 1.532775 11 6 0 -0.760683 1.074613 -0.150398 12 1 0 -1.188644 1.991773 0.246024 13 1 0 -0.918538 1.079109 -1.223788 14 6 0 -2.186380 -0.986141 -0.191407 15 1 0 -2.331295 -0.917535 -1.253968 16 1 0 -2.664755 -1.810845 0.301504 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7437313 2.1868467 1.7840068 ********************************************************************** 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 -- -11.16997 -11.16968 -11.16880 -11.16861 -11.15427 Alpha occ. eigenvalues -- -11.15427 -1.09907 -1.04818 -0.97732 -0.86486 Alpha occ. eigenvalues -- -0.75867 -0.75498 -0.64666 -0.63626 -0.60000 Alpha occ. eigenvalues -- -0.59896 -0.55354 -0.52380 -0.50000 -0.47374 Alpha occ. eigenvalues -- -0.46622 -0.36011 -0.35782 Alpha virt. eigenvalues -- 0.19006 0.19673 0.28444 0.28764 0.30652 Alpha virt. eigenvalues -- 0.32444 0.33118 0.35713 0.36479 0.37662 Alpha virt. eigenvalues -- 0.38333 0.38903 0.44018 0.50065 0.52804 Alpha virt. eigenvalues -- 0.59282 0.61877 0.84680 0.90491 0.93239 Alpha virt. eigenvalues -- 0.94761 0.94781 1.01702 1.02384 1.05187 Alpha virt. eigenvalues -- 1.08798 1.09196 1.12178 1.12277 1.14995 Alpha virt. eigenvalues -- 1.19762 1.23007 1.27927 1.30673 1.34604 Alpha virt. eigenvalues -- 1.35056 1.37256 1.40327 1.40427 1.44116 Alpha virt. eigenvalues -- 1.46236 1.48702 1.62139 1.62822 1.65844 Alpha virt. eigenvalues -- 1.72960 1.76964 1.97844 2.18684 2.25568 Alpha virt. eigenvalues -- 2.49049 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.266733 0.398151 0.267094 -0.048815 -0.050526 0.549006 2 H 0.398151 0.461028 -0.041261 -0.000155 0.002267 -0.040206 3 C 0.267094 -0.041261 5.458630 0.387699 0.391220 -0.078347 4 H -0.048815 -0.000155 0.387699 0.503819 -0.023226 0.000535 5 H -0.050526 0.002267 0.391220 -0.023226 0.501010 0.001954 6 C 0.549006 -0.040206 -0.078347 0.000535 0.001954 5.187649 7 H -0.055067 0.002328 -0.001964 0.000080 0.002358 0.399978 8 H -0.051146 -0.002165 0.002631 -0.000064 0.000056 0.396373 9 C 0.001762 0.000186 -0.090298 0.003922 -0.001259 0.000696 10 H 0.000186 0.000019 -0.000403 -0.000024 0.001946 0.000059 11 C -0.090298 -0.000403 0.248408 -0.045022 -0.041200 0.000847 12 H 0.003922 -0.000024 -0.045022 -0.001409 -0.001293 -0.000049 13 H -0.001259 0.001946 -0.041200 -0.001293 0.002908 0.000081 14 C 0.000696 0.000059 0.000847 -0.000049 0.000081 -0.000064 15 H 0.000027 0.000028 0.000001 0.000000 0.000004 0.000000 16 H 0.000006 0.000001 -0.000071 0.000001 0.000001 0.000004 7 8 9 10 11 12 1 C -0.055067 -0.051146 0.001762 0.000186 -0.090298 0.003922 2 H 0.002328 -0.002165 0.000186 0.000019 -0.000403 -0.000024 3 C -0.001964 0.002631 -0.090298 -0.000403 0.248408 -0.045022 4 H 0.000080 -0.000064 0.003922 -0.000024 -0.045022 -0.001409 5 H 0.002358 0.000056 -0.001259 0.001946 -0.041200 -0.001293 6 C 0.399978 0.396373 0.000696 0.000059 0.000847 -0.000049 7 H 0.471999 -0.021817 0.000027 0.000028 0.000001 0.000000 8 H -0.021817 0.467189 0.000006 0.000001 -0.000071 0.000001 9 C 0.000027 0.000006 5.266733 0.398151 0.267094 -0.048815 10 H 0.000028 0.000001 0.398151 0.461028 -0.041261 -0.000155 11 C 0.000001 -0.000071 0.267094 -0.041261 5.458629 0.387699 12 H 0.000000 0.000001 -0.048815 -0.000155 0.387699 0.503819 13 H 0.000004 0.000001 -0.050526 0.002267 0.391220 -0.023226 14 C 0.000000 0.000004 0.549006 -0.040206 -0.078347 0.000535 15 H 0.000000 0.000000 -0.055067 0.002328 -0.001964 0.000080 16 H 0.000000 0.000000 -0.051146 -0.002165 0.002631 -0.000064 13 14 15 16 1 C -0.001259 0.000696 0.000027 0.000006 2 H 0.001946 0.000059 0.000028 0.000001 3 C -0.041200 0.000847 0.000001 -0.000071 4 H -0.001293 -0.000049 0.000000 0.000001 5 H 0.002908 0.000081 0.000004 0.000001 6 C 0.000081 -0.000064 0.000000 0.000004 7 H 0.000004 0.000000 0.000000 0.000000 8 H 0.000001 0.000004 0.000000 0.000000 9 C -0.050526 0.549006 -0.055067 -0.051146 10 H 0.002267 -0.040206 0.002328 -0.002165 11 C 0.391220 -0.078347 -0.001964 0.002631 12 H -0.023226 0.000535 0.000080 -0.000064 13 H 0.501010 0.001954 0.002358 0.000056 14 C 0.001954 5.187649 0.399978 0.396373 15 H 0.002358 0.399978 0.471999 -0.021817 16 H 0.000056 0.396373 -0.021817 0.467189 Mulliken atomic charges: 1 1 C -0.190472 2 H 0.218202 3 C -0.457963 4 H 0.224002 5 H 0.213699 6 C -0.418516 7 H 0.202046 8 H 0.209003 9 C -0.190472 10 H 0.218202 11 C -0.457963 12 H 0.224001 13 H 0.213699 14 C -0.418515 15 H 0.202046 16 H 0.209003 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.027730 3 C -0.020263 6 C -0.007467 9 C 0.027730 11 C -0.020263 14 C -0.007467 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 735.7893 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.3803 Z= 0.0000 Tot= 0.3803 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.7361 YY= -38.3900 ZZ= -36.3671 XY= 0.0000 XZ= 0.6169 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9051 YY= 0.4411 ZZ= 2.4640 XY= 0.0000 XZ= 0.6169 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.2376 ZZZ= 0.0000 XYY= 0.0000 XXY= -8.2163 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.8683 YYZ= 0.0000 XYZ= 0.3074 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -712.1102 YYYY= -250.3296 ZZZZ= -92.9507 XXXY= 0.0000 XXXZ= 8.4194 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 3.2434 ZZZY= 0.0000 XXYY= -136.6543 XXZZ= -121.0103 YYZZ= -59.6775 XXYZ= 0.0000 YYXZ= -3.8675 ZZXY= 0.0000 N-N= 2.187382919070D+02 E-N=-9.757276283655D+02 KE= 2.312792549149D+02 1|1|UNPC-CHWS-LAP49|FOpt|RHF|3-21G|C6H10|LA409|09-Feb-2012|0||# opt hf /3-21g geom=connectivity||Chair IRC Min||0,1|C,1.5152763656,0.11944294 31,0.2350317565|H,1.5568188677,0.2241628065,1.3059482129|C,0.727782133 3,-1.0648755143,-0.2672058014|H,1.2122244365,-1.9820942214,0.057614434 5|H,0.716293501,-1.0693642115,-1.3520797732|C,2.12988414,0.9957108471, -0.5300606958|H,2.1072985288,0.9271110397,-1.6022206355|H,2.679380061, 1.8203471975,-0.1177868261|C,-1.515265413,0.119805839,-0.2350368227|H, -1.5567857893,0.2245455027,-1.3059522049|C,-0.7280529053,-1.0647054413 ,0.2671876231|H,-1.2127132243,-1.981805321,-0.0576428543|H,-0.71656534 39,-1.0692089552,1.352061538|C,-2.1296611221,0.9962139072,0.5300654084 |H,-2.1070889099,0.9275988303,1.6022246542|H,-2.6789604561,1.820985791 6,0.1178006861||Version=IA32W-G09RevB.01|State=1-A|HF=-231.691667|RMSD =2.715e-009|RMSF=3.004e-006|Dipole=-0.0000178,-0.1496185,-0.0000009|Qu adrupole=-2.2040691,0.3279327,1.8761364,0.0003011,0.1786195,-0.0000251 |PG=C01 [X(C6H10)]||@ Once you get people laughing, they're listening and you can tell them almost anything. -- Herb Gardner Job cpu time: 0 days 0 hours 0 minutes 43.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 09 15:50:50 2012.