Entering Link 1 = C:\G09W\l1.exe PID= 5272. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, 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 A.02, 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, 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, 2009. ****************************************** Gaussian 09: IA32W-G09RevA.02 11-Jun-2009 13-Feb-2014 ****************************************** %chk=C:\Users\Zhou\Desktop\Comp\dienegauchelow.chk -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.08523 3.2982 1.5493 H 0.65418 3.62929 0.85034 H 0.10763 2.2804 1.81721 C -0.03074 4.18018 2.81055 H 0.73392 4.9198 2.6958 H 0.18737 3.57091 3.66268 C -1.39068 4.87455 3.01053 H -2.15298 4.40042 3.59277 C -1.48151 3.4046 0.90845 H -2.33863 3.59096 1.52124 C -1.62465 3.26218 -0.43162 H -2.5948 3.3361 -0.87689 H -0.76753 3.07582 -1.04441 C -1.62195 6.08611 2.44909 H -2.56685 6.56856 2.58804 H -0.85965 6.56024 1.86685 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.54 estimate D2E/DX2 ! ! R4 R(1,9) 1.54 estimate D2E/DX2 ! ! R5 R(4,5) 1.07 estimate D2E/DX2 ! ! R6 R(4,6) 1.07 estimate D2E/DX2 ! ! R7 R(4,7) 1.54 estimate D2E/DX2 ! ! R8 R(7,8) 1.07 estimate D2E/DX2 ! ! R9 R(7,14) 1.3552 estimate D2E/DX2 ! ! R10 R(9,10) 1.07 estimate D2E/DX2 ! ! R11 R(9,11) 1.3552 estimate D2E/DX2 ! ! R12 R(11,12) 1.07 estimate D2E/DX2 ! ! R13 R(11,13) 1.07 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,9) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,9) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,9) 109.4712 estimate D2E/DX2 ! ! A7 A(1,4,5) 109.4712 estimate D2E/DX2 ! ! A8 A(1,4,6) 109.4712 estimate D2E/DX2 ! ! A9 A(1,4,7) 109.4712 estimate D2E/DX2 ! ! A10 A(5,4,6) 109.4712 estimate D2E/DX2 ! ! A11 A(5,4,7) 109.4712 estimate D2E/DX2 ! ! A12 A(6,4,7) 109.4712 estimate D2E/DX2 ! ! A13 A(4,7,8) 120.0 estimate D2E/DX2 ! ! A14 A(4,7,14) 120.0 estimate D2E/DX2 ! ! A15 A(8,7,14) 120.0 estimate D2E/DX2 ! ! A16 A(1,9,10) 120.0 estimate D2E/DX2 ! ! A17 A(1,9,11) 120.0 estimate D2E/DX2 ! ! A18 A(10,9,11) 120.0 estimate D2E/DX2 ! ! A19 A(9,11,12) 120.0 estimate D2E/DX2 ! ! A20 A(9,11,13) 120.0 estimate D2E/DX2 ! ! A21 A(12,11,13) 120.0 estimate D2E/DX2 ! ! A22 A(7,14,15) 120.0 estimate D2E/DX2 ! ! A23 A(7,14,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 0.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -120.0 estimate D2E/DX2 ! ! D3 D(2,1,4,7) 120.0 estimate D2E/DX2 ! ! D4 D(3,1,4,5) 120.0 estimate D2E/DX2 ! ! D5 D(3,1,4,6) 0.0 estimate D2E/DX2 ! ! D6 D(3,1,4,7) -120.0 estimate D2E/DX2 ! ! D7 D(9,1,4,5) -120.0 estimate D2E/DX2 ! ! D8 D(9,1,4,6) 120.0 estimate D2E/DX2 ! ! D9 D(9,1,4,7) 0.0 estimate D2E/DX2 ! ! D10 D(2,1,9,10) -150.0 estimate D2E/DX2 ! ! D11 D(2,1,9,11) 30.0 estimate D2E/DX2 ! ! D12 D(3,1,9,10) 90.0 estimate D2E/DX2 ! ! D13 D(3,1,9,11) -90.0 estimate D2E/DX2 ! ! D14 D(4,1,9,10) -30.0 estimate D2E/DX2 ! ! D15 D(4,1,9,11) 150.0 estimate D2E/DX2 ! ! D16 D(1,4,7,8) 90.0 estimate D2E/DX2 ! ! D17 D(1,4,7,14) -90.0 estimate D2E/DX2 ! ! D18 D(5,4,7,8) -150.0 estimate D2E/DX2 ! ! D19 D(5,4,7,14) 30.0 estimate D2E/DX2 ! ! D20 D(6,4,7,8) -30.0 estimate D2E/DX2 ! ! D21 D(6,4,7,14) 150.0 estimate D2E/DX2 ! ! D22 D(4,7,14,15) -179.9999 estimate D2E/DX2 ! ! D23 D(4,7,14,16) 0.0 estimate D2E/DX2 ! ! D24 D(8,7,14,15) 0.0001 estimate D2E/DX2 ! ! D25 D(8,7,14,16) -180.0 estimate D2E/DX2 ! ! D26 D(1,9,11,12) 179.9999 estimate D2E/DX2 ! ! D27 D(1,9,11,13) 0.0 estimate D2E/DX2 ! ! D28 D(10,9,11,12) -0.0001 estimate D2E/DX2 ! ! D29 D(10,9,11,13) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.085234 3.298205 1.549301 2 1 0 0.654178 3.629289 0.850336 3 1 0 0.107630 2.280399 1.817211 4 6 0 -0.030737 4.180179 2.810551 5 1 0 0.733918 4.919797 2.695801 6 1 0 0.187370 3.570907 3.662676 7 6 0 -1.390683 4.874553 3.010533 8 1 0 -2.152982 4.400423 3.592770 9 6 0 -1.481511 3.404595 0.908450 10 1 0 -2.338633 3.590958 1.521239 11 6 0 -1.624655 3.262182 -0.431623 12 1 0 -2.594796 3.336101 -0.876890 13 1 0 -0.767533 3.075820 -1.044413 14 6 0 -1.621950 6.086107 2.449089 15 1 0 -2.566848 6.568561 2.588038 16 1 0 -0.859651 6.560236 1.866851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747303 0.000000 4 C 1.540000 2.148263 2.148263 0.000000 5 H 2.148263 2.253333 2.851417 1.070000 0.000000 6 H 2.148263 2.851417 2.253333 1.070000 1.747303 7 C 2.514809 3.224684 3.224684 1.540000 2.148263 8 H 3.109057 3.999468 3.571761 2.272510 3.067328 9 C 1.540000 2.148263 2.148263 2.514809 3.224684 10 H 2.272510 3.067328 2.790944 2.708485 3.547673 11 C 2.509019 2.640315 3.003658 3.727598 4.253391 12 H 3.490808 3.691219 3.959266 4.569911 5.133473 13 H 2.691159 2.432624 3.096368 4.077159 4.432133 14 C 3.308098 3.711162 4.227780 2.509019 2.640315 15 H 4.234691 4.694032 5.112273 3.490808 3.691218 16 H 3.367701 3.451874 4.388063 2.691159 2.432624 6 7 8 9 10 6 H 0.000000 7 C 2.148263 0.000000 8 H 2.483995 1.070000 0.000000 9 C 3.224684 2.566667 2.940769 0.000000 10 H 3.311623 2.182709 2.231802 1.070000 0.000000 11 C 4.487988 3.808270 4.215503 1.355200 2.105120 12 H 5.329469 4.350721 4.615825 2.105120 2.425200 13 H 4.828420 4.479547 5.017720 2.105120 3.052261 14 C 3.327561 1.355200 2.105120 3.095770 2.756865 15 H 4.210284 2.105120 2.425200 3.742947 3.171161 16 H 3.641061 2.105120 3.052261 3.356086 3.335183 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.853294 0.000000 14 C 4.033987 4.423923 4.690033 0.000000 15 H 4.575830 4.738703 5.350838 1.070000 0.000000 16 H 4.092111 4.575356 4.541486 1.070000 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.621546 1.133881 0.135233 2 1 0 -0.946954 1.282994 1.143586 3 1 0 -1.015042 1.911736 -0.485253 4 6 0 0.917256 1.164220 0.082621 5 1 0 1.304626 1.327387 1.066603 6 1 0 1.236539 1.956129 -0.562235 7 6 0 1.439006 -0.180034 -0.458080 8 1 0 1.584154 -0.313591 -1.509743 9 6 0 -1.125664 -0.230600 -0.370393 10 1 0 -0.561211 -0.772524 -1.100194 11 6 0 -2.284192 -0.744973 0.108981 12 1 0 -2.634457 -1.693021 -0.242332 13 1 0 -2.848646 -0.203050 0.838784 14 6 0 1.714309 -1.193823 0.398078 15 1 0 2.076824 -2.127818 0.022397 16 1 0 1.569160 -1.060267 1.449741 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4514666 2.5443572 1.9474345 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 222.1452417651 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 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) = -231.663464474 A.U. after 12 cycles Convg = 0.4728D-08 -V/T = 2.0019 ********************************************************************** 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 -- -11.17751 -11.17022 -11.16500 -11.16364 -11.15814 Alpha occ. eigenvalues -- -11.15018 -1.09925 -1.03008 -0.97126 -0.85772 Alpha occ. eigenvalues -- -0.78218 -0.73318 -0.65940 -0.62010 -0.61071 Alpha occ. eigenvalues -- -0.58643 -0.55622 -0.52056 -0.50014 -0.48230 Alpha occ. eigenvalues -- -0.45772 -0.35780 -0.33493 Alpha virt. eigenvalues -- 0.17801 0.18834 0.27123 0.28370 0.30838 Alpha virt. eigenvalues -- 0.32366 0.33960 0.34608 0.35312 0.38120 Alpha virt. eigenvalues -- 0.41372 0.43439 0.45978 0.46161 0.55632 Alpha virt. eigenvalues -- 0.56642 0.59163 0.86006 0.93901 0.94771 Alpha virt. eigenvalues -- 0.95518 0.99646 1.00286 1.03315 1.06290 Alpha virt. eigenvalues -- 1.08327 1.09065 1.10473 1.11671 1.16410 Alpha virt. eigenvalues -- 1.17601 1.20985 1.27606 1.31515 1.33973 Alpha virt. eigenvalues -- 1.35678 1.36275 1.38535 1.40181 1.42635 Alpha virt. eigenvalues -- 1.43747 1.46575 1.62338 1.68882 1.73940 Alpha virt. eigenvalues -- 1.76241 1.83836 2.03619 2.11920 2.25587 Alpha virt. eigenvalues -- 2.70629 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.484260 0.395201 0.386286 0.194851 -0.042812 -0.045532 2 H 0.395201 0.478348 -0.021016 -0.041625 -0.004405 0.001963 3 H 0.386286 -0.021016 0.492800 -0.045821 0.001996 -0.004212 4 C 0.194851 -0.041625 -0.045821 5.468920 0.397520 0.391076 5 H -0.042812 -0.004405 0.001996 0.397520 0.474141 -0.020764 6 H -0.045532 0.001963 -0.004212 0.391076 -0.020764 0.493536 7 C -0.081831 0.003393 0.003770 0.281828 -0.044435 -0.043735 8 H 0.002147 -0.000037 -0.000030 -0.031954 0.001545 -0.001469 9 C 0.284602 -0.044657 -0.046826 -0.076290 0.003220 0.003209 10 H -0.032711 0.001610 0.000984 -0.004694 0.000138 0.000164 11 C -0.085965 -0.000866 -0.001391 0.003949 -0.000090 -0.000061 12 H 0.002685 0.000058 -0.000059 -0.000077 0.000001 0.000001 13 H -0.001595 0.001645 0.000222 -0.000004 -0.000001 -0.000001 14 C 0.000955 0.000101 0.000018 -0.091479 -0.000187 0.002726 15 H -0.000127 0.000002 0.000001 0.002609 0.000056 -0.000053 16 H 0.000151 -0.000017 0.000000 -0.001802 0.001542 0.000052 7 8 9 10 11 12 1 C -0.081831 0.002147 0.284602 -0.032711 -0.085965 0.002685 2 H 0.003393 -0.000037 -0.044657 0.001610 -0.000866 0.000058 3 H 0.003770 -0.000030 -0.046826 0.000984 -0.001391 -0.000059 4 C 0.281828 -0.031954 -0.076290 -0.004694 0.003949 -0.000077 5 H -0.044435 0.001545 0.003220 0.000138 -0.000090 0.000001 6 H -0.043735 -0.001469 0.003209 0.000164 -0.000061 0.000001 7 C 5.382275 0.402117 -0.053266 -0.005388 -0.000916 -0.000001 8 H 0.402117 0.444557 -0.001978 -0.001012 -0.000020 0.000000 9 C -0.053266 -0.001978 5.304541 0.400716 0.544010 -0.051492 10 H -0.005388 -0.001012 0.400716 0.436206 -0.035762 -0.001153 11 C -0.000916 -0.000020 0.544010 -0.035762 5.215106 0.394982 12 H -0.000001 0.000000 -0.051492 -0.001153 0.394982 0.468955 13 H -0.000017 -0.000001 -0.056143 0.001954 0.401968 -0.019445 14 C 0.529860 -0.039540 -0.008858 -0.002531 -0.000420 0.000028 15 H -0.052040 -0.001291 0.000164 0.000141 0.000018 -0.000001 16 H -0.053917 0.001957 0.000378 0.000057 0.000035 0.000001 13 14 15 16 1 C -0.001595 0.000955 -0.000127 0.000151 2 H 0.001645 0.000101 0.000002 -0.000017 3 H 0.000222 0.000018 0.000001 0.000000 4 C -0.000004 -0.091479 0.002609 -0.001802 5 H -0.000001 -0.000187 0.000056 0.001542 6 H -0.000001 0.002726 -0.000053 0.000052 7 C -0.000017 0.529860 -0.052040 -0.053917 8 H -0.000001 -0.039540 -0.001291 0.001957 9 C -0.056143 -0.008858 0.000164 0.000378 10 H 0.001954 -0.002531 0.000141 0.000057 11 C 0.401968 -0.000420 0.000018 0.000035 12 H -0.019445 0.000028 -0.000001 0.000001 13 H 0.470893 -0.000028 0.000000 0.000000 14 C -0.000028 5.211782 0.394832 0.401200 15 H 0.000000 0.394832 0.465620 -0.018629 16 H 0.000000 0.401200 -0.018629 0.459626 Mulliken atomic charges: 1 1 C -0.460565 2 H 0.230301 3 H 0.233280 4 C -0.447007 5 H 0.232533 6 H 0.223099 7 C -0.267697 8 H 0.225008 9 C -0.201328 10 H 0.241282 11 C -0.434578 12 H 0.205515 13 H 0.200553 14 C -0.398462 15 H 0.208697 16 H 0.209368 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.003016 4 C 0.008626 7 C -0.042689 9 C 0.039954 11 C -0.028509 14 C 0.019603 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 683.9365 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2376 Y= 0.4136 Z= -0.1139 Tot= 0.4904 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.1518 YY= -37.5467 ZZ= -37.4314 XY= -0.4078 XZ= -1.5155 YZ= 1.1065 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1085 YY= 1.4966 ZZ= 1.6119 XY= -0.4078 XZ= -1.5155 YZ= 1.1065 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -7.6437 YYY= -0.7711 ZZZ= 1.0425 XYY= 1.1617 XXY= -2.5024 XXZ= 3.2181 XZZ= 3.7003 YZZ= 0.6643 YYZ= -2.3196 XYZ= -1.2367 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -612.2028 YYYY= -265.8047 ZZZZ= -88.3503 XXXY= 4.6350 XXXZ= -16.0172 YYYX= -3.0772 YYYZ= 1.0173 ZZZX= -3.2609 ZZZY= 2.6918 XXYY= -131.8085 XXZZ= -110.7133 YYZZ= -59.7621 XXYZ= 3.6544 YYXZ= 1.7189 ZZXY= -2.2318 N-N= 2.221452417651D+02 E-N=-9.825441965782D+02 KE= 2.312161201120D+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 -0.028055561 0.003744363 0.000141566 2 1 0.004909653 -0.001220091 -0.007627315 3 1 0.002608438 -0.010461652 -0.000491567 4 6 -0.024173145 0.004507396 0.005445509 5 1 0.004887452 0.006929947 0.002942579 6 1 0.004440407 -0.002246186 0.009107912 7 6 0.018151915 0.060443693 -0.011116760 8 1 -0.000109045 -0.003636086 0.002061958 9 6 0.013108588 -0.020188260 -0.064681572 10 1 0.003221518 -0.006526187 -0.003399849 11 6 -0.000842836 0.006252605 0.053623990 12 1 0.000007121 -0.001822895 -0.005505677 13 1 -0.000794626 0.001390368 -0.005760603 14 6 0.004742219 -0.046132665 0.030502464 15 1 -0.000770885 0.004489528 -0.003673236 16 1 -0.001331213 0.004476122 -0.001569399 ------------------------------------------------------------------- Cartesian Forces: Max 0.064681572 RMS 0.018763881 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.065884894 RMS 0.016389252 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. Eigenvalues --- 0.00237 0.00237 0.00237 0.01215 0.01215 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.539301000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.06565011D-02 EMin= 2.36824089D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.607 Iteration 1 RMS(Cart)= 0.23821518 RMS(Int)= 0.00771873 Iteration 2 RMS(Cart)= 0.01290049 RMS(Int)= 0.00059277 Iteration 3 RMS(Cart)= 0.00005476 RMS(Int)= 0.00059218 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00059218 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00800 0.00000 0.01122 0.01122 2.03322 R2 2.02201 0.01030 0.00000 0.01444 0.01444 2.03645 R3 2.91018 0.04432 0.00000 0.07782 0.07782 2.98799 R4 2.91018 -0.00407 0.00000 -0.00714 -0.00714 2.90304 R5 2.02201 0.00797 0.00000 0.01117 0.01117 2.03318 R6 2.02201 0.00944 0.00000 0.01324 0.01324 2.03524 R7 2.91018 -0.00730 0.00000 -0.01283 -0.01283 2.89735 R8 2.02201 0.00281 0.00000 0.00394 0.00394 2.02595 R9 2.56096 -0.04414 0.00000 -0.04468 -0.04468 2.51628 R10 2.02201 -0.00566 0.00000 -0.00794 -0.00794 2.01406 R11 2.56096 -0.04232 0.00000 -0.04284 -0.04284 2.51812 R12 2.02201 0.00216 0.00000 0.00303 0.00303 2.02503 R13 2.02201 0.00242 0.00000 0.00339 0.00339 2.02540 R14 2.02201 0.00223 0.00000 0.00312 0.00312 2.02513 R15 2.02201 0.00189 0.00000 0.00265 0.00265 2.02466 A1 1.91063 0.00680 0.00000 -0.01293 -0.01511 1.89553 A2 1.91063 -0.01709 0.00000 -0.03118 -0.03127 1.87937 A3 1.91063 -0.01954 0.00000 -0.03899 -0.03995 1.87069 A4 1.91063 -0.01379 0.00000 -0.02012 -0.02004 1.89059 A5 1.91063 -0.02226 0.00000 -0.04773 -0.04923 1.86140 A6 1.91063 0.06588 0.00000 0.15095 0.15074 2.06137 A7 1.91063 -0.01167 0.00000 -0.01666 -0.01618 1.89445 A8 1.91063 -0.01617 0.00000 -0.02884 -0.02938 1.88126 A9 1.91063 0.06014 0.00000 0.13810 0.13786 2.04849 A10 1.91063 0.00582 0.00000 -0.01369 -0.01548 1.89515 A11 1.91063 -0.02205 0.00000 -0.05084 -0.05195 1.85868 A12 1.91063 -0.01606 0.00000 -0.02806 -0.02911 1.88152 A13 2.09440 -0.00986 0.00000 -0.02318 -0.02321 2.07118 A14 2.09440 0.01347 0.00000 0.02914 0.02911 2.12350 A15 2.09440 -0.00360 0.00000 -0.00596 -0.00599 2.08840 A16 2.09440 -0.00387 0.00000 -0.00778 -0.00783 2.08657 A17 2.09440 0.00979 0.00000 0.02118 0.02114 2.11553 A18 2.09440 -0.00592 0.00000 -0.01340 -0.01345 2.08095 A19 2.09440 0.00365 0.00000 0.01004 0.01004 2.10443 A20 2.09440 0.00334 0.00000 0.00919 0.00919 2.10358 A21 2.09440 -0.00699 0.00000 -0.01923 -0.01924 2.07516 A22 2.09440 0.00402 0.00000 0.01108 0.01107 2.10547 A23 2.09440 0.00258 0.00000 0.00710 0.00710 2.10149 A24 2.09440 -0.00661 0.00000 -0.01818 -0.01818 2.07621 D1 0.00000 0.00001 0.00000 -0.00718 -0.00743 -0.00743 D2 -2.09440 0.00993 0.00000 0.03746 0.03744 -2.05696 D3 2.09440 0.00268 0.00000 0.00492 0.00518 2.09958 D4 2.09440 -0.01058 0.00000 -0.05443 -0.05493 2.03946 D5 0.00000 -0.00066 0.00000 -0.00980 -0.01006 -0.01006 D6 -2.09440 -0.00790 0.00000 -0.04233 -0.04232 -2.13672 D7 -2.09440 -0.00593 0.00000 -0.03277 -0.03276 -2.12716 D8 2.09440 0.00399 0.00000 0.01187 0.01211 2.10650 D9 0.00000 -0.00326 0.00000 -0.02067 -0.02015 -0.02015 D10 -2.61799 -0.01170 0.00000 -0.06506 -0.06416 -2.68216 D11 0.52360 -0.00956 0.00000 -0.04721 -0.04629 0.47731 D12 1.57080 0.00558 0.00000 0.00388 0.00267 1.57346 D13 -1.57080 0.00772 0.00000 0.02174 0.02054 -1.55026 D14 -0.52360 -0.00426 0.00000 -0.03469 -0.03440 -0.55800 D15 2.61799 -0.00212 0.00000 -0.01684 -0.01653 2.60147 D16 1.57080 -0.00165 0.00000 -0.01142 -0.01082 1.55997 D17 -1.57080 -0.00345 0.00000 -0.02646 -0.02581 -1.59660 D18 -2.61799 0.00738 0.00000 0.02161 0.02040 -2.59760 D19 0.52360 0.00558 0.00000 0.00657 0.00541 0.52901 D20 -0.52360 -0.00883 0.00000 -0.04347 -0.04294 -0.56654 D21 2.61799 -0.01063 0.00000 -0.05852 -0.05793 2.56006 D22 -3.14159 -0.00022 0.00000 -0.00026 -0.00022 3.14138 D23 0.00000 0.00068 0.00000 0.00601 0.00605 0.00605 D24 0.00000 -0.00202 0.00000 -0.01530 -0.01535 -0.01535 D25 -3.14159 -0.00112 0.00000 -0.00903 -0.00908 3.13252 D26 3.14159 -0.00207 0.00000 -0.01586 -0.01585 3.12574 D27 0.00000 -0.00278 0.00000 -0.02077 -0.02075 -0.02075 D28 0.00000 0.00007 0.00000 0.00199 0.00197 0.00197 D29 3.14159 -0.00064 0.00000 -0.00292 -0.00293 3.13866 Item Value Threshold Converged? Maximum Force 0.065885 0.000450 NO RMS Force 0.016389 0.000300 NO Maximum Displacement 0.742901 0.001800 NO RMS Displacement 0.236129 0.001200 NO Predicted change in Energy=-2.833573D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.191413 3.309006 1.494588 2 1 0 0.559596 3.646132 0.801790 3 1 0 0.040127 2.298158 1.787661 4 6 0 -0.109247 4.229689 2.777443 5 1 0 0.677712 4.948929 2.632602 6 1 0 0.147600 3.603994 3.615580 7 6 0 -1.363518 5.026795 3.154497 8 1 0 -2.084284 4.573744 3.806119 9 6 0 -1.522031 3.251519 0.728999 10 1 0 -2.439480 3.358631 1.260729 11 6 0 -1.552877 3.049697 -0.587799 12 1 0 -2.487466 2.996994 -1.109429 13 1 0 -0.642760 2.941840 -1.143497 14 6 0 -1.565871 6.264566 2.707260 15 1 0 -2.448810 6.806633 2.981164 16 1 0 -0.849396 6.731985 2.062214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075936 0.000000 3 H 1.077643 1.748949 0.000000 4 C 1.581178 2.165893 2.175498 0.000000 5 H 2.177109 2.250134 2.854300 1.075913 0.000000 6 H 2.168076 2.844104 2.249009 1.077004 1.748174 7 C 2.660813 3.337638 3.359154 1.533213 2.108330 8 H 3.244333 4.108108 3.710200 2.253291 3.024323 9 C 1.536221 2.119950 2.114238 2.673743 3.368053 10 H 2.260742 3.047578 2.747855 2.913614 3.758719 11 C 2.501432 2.597929 2.957243 3.847246 4.353573 12 H 3.485701 3.654959 3.907714 4.720512 5.275529 13 H 2.701485 2.392871 3.077719 4.161366 4.475598 14 C 3.477792 3.873579 4.376903 2.503478 2.601949 15 H 4.420310 4.877391 5.286360 3.486502 3.653450 16 H 3.531562 3.618897 4.530502 2.705708 2.415924 6 7 8 9 10 6 H 0.000000 7 C 2.126132 0.000000 8 H 2.440907 1.072086 0.000000 9 C 3.353246 3.009946 3.396038 0.000000 10 H 3.506923 2.743506 2.842828 1.065796 0.000000 11 C 4.568070 4.236691 4.680985 1.332531 2.073297 12 H 5.444054 4.854320 5.177963 2.092048 2.398068 13 H 4.869490 4.831075 5.407384 2.091712 3.030218 14 C 3.292365 1.331557 2.082095 3.604704 3.361562 15 H 4.171417 2.091824 2.408158 4.309292 3.853401 16 H 3.631979 2.089277 3.037130 3.787287 3.814481 11 12 13 14 15 11 C 0.000000 12 H 1.071602 0.000000 13 H 1.071796 1.845845 0.000000 14 C 4.603581 5.108178 5.169233 0.000000 15 H 5.258779 5.589973 5.933908 1.071654 0.000000 16 H 4.590936 5.166503 4.968348 1.071402 1.846122 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.700906 1.006925 0.123011 2 1 0 -1.006184 1.143438 1.145658 3 1 0 -1.110320 1.809600 -0.468097 4 6 0 0.876265 1.108673 0.075018 5 1 0 1.237610 1.294923 1.071175 6 1 0 1.132931 1.950228 -0.546147 7 6 0 1.645732 -0.110718 -0.446280 8 1 0 1.846334 -0.181646 -1.497040 9 6 0 -1.358202 -0.288114 -0.377802 10 1 0 -0.899357 -0.839804 -1.165851 11 6 0 -2.504640 -0.726099 0.141320 12 1 0 -2.961680 -1.623174 -0.225698 13 1 0 -2.982644 -0.189066 0.936213 14 6 0 2.080523 -1.065750 0.373424 15 1 0 2.616658 -1.911208 -0.008941 16 1 0 1.894021 -1.002793 1.426588 --------------------------------------------------------------------- Rotational constants (GHZ): 6.1516694 2.0174540 1.6793116 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.0959204135 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. 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) = -231.676983932 A.U. after 13 cycles Convg = 0.9848D-08 -V/T = 2.0023 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.017198306 0.004521461 0.001631849 2 1 0.004822338 -0.002091874 -0.002676132 3 1 0.004370927 -0.004002661 0.001850234 4 6 -0.016257617 0.000441174 0.000660941 5 1 0.005827155 0.000158295 -0.000243979 6 1 0.004496087 -0.001053851 0.003709154 7 6 0.006097704 0.015566313 -0.016994954 8 1 -0.000701835 -0.003513768 0.000130814 9 6 0.013721163 0.001522792 -0.019912407 10 1 -0.002616303 0.000520051 0.006306188 11 6 -0.002324654 0.004866505 0.025785716 12 1 0.001050345 -0.001761732 -0.003481813 13 1 -0.000791637 0.000246562 -0.004586517 14 6 0.000127095 -0.023215707 0.010624362 15 1 0.000577271 0.003734277 -0.001671565 16 1 -0.001199733 0.004062164 -0.001131889 ------------------------------------------------------------------- Cartesian Forces: Max 0.025785716 RMS 0.008368653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.017967952 RMS 0.005090704 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= -1.35D-02 DEPred=-2.83D-02 R= 4.77D-01 Trust test= 4.77D-01 RLast= 3.00D-01 DXMaxT set to 3.00D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00243 0.01214 0.01231 Eigenvalues --- 0.02680 0.02681 0.02681 0.02685 0.03469 Eigenvalues --- 0.03541 0.05223 0.05496 0.09953 0.10098 Eigenvalues --- 0.13237 0.13303 0.15720 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16018 0.21483 0.22000 Eigenvalues --- 0.22128 0.27476 0.28130 0.28519 0.36790 Eigenvalues --- 0.37018 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.49896 Eigenvalues --- 0.53824 0.557801000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.86895452D-03 EMin= 2.36767884D-03 Quartic linear search produced a step of -0.11215. Iteration 1 RMS(Cart)= 0.06294783 RMS(Int)= 0.00133651 Iteration 2 RMS(Cart)= 0.00204574 RMS(Int)= 0.00006434 Iteration 3 RMS(Cart)= 0.00000254 RMS(Int)= 0.00006432 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006432 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03322 0.00443 -0.00126 0.01357 0.01232 2.04554 R2 2.03645 0.00520 -0.00162 0.01628 0.01466 2.05111 R3 2.98799 -0.00627 -0.00873 0.00197 -0.00676 2.98123 R4 2.90304 -0.01008 0.00080 -0.03273 -0.03193 2.87111 R5 2.03318 0.00440 -0.00125 0.01349 0.01223 2.04541 R6 2.03524 0.00457 -0.00148 0.01447 0.01298 2.04822 R7 2.89735 -0.00798 0.00144 -0.02786 -0.02643 2.87093 R8 2.02595 0.00204 -0.00044 0.00589 0.00545 2.03140 R9 2.51628 -0.01688 0.00501 -0.04055 -0.03554 2.48074 R10 2.01406 0.00545 0.00089 0.01057 0.01146 2.02552 R11 2.51812 -0.01797 0.00480 -0.04177 -0.03697 2.48115 R12 2.02503 0.00087 -0.00034 0.00289 0.00255 2.02758 R13 2.02540 0.00168 -0.00038 0.00490 0.00452 2.02993 R14 2.02513 0.00099 -0.00035 0.00320 0.00285 2.02798 R15 2.02466 0.00165 -0.00030 0.00463 0.00433 2.02898 A1 1.89553 -0.00330 0.00169 -0.01556 -0.01373 1.88180 A2 1.87937 0.00440 0.00351 0.00865 0.01226 1.89163 A3 1.87069 0.00406 0.00448 0.00686 0.01149 1.88218 A4 1.89059 0.00221 0.00225 -0.00402 -0.00166 1.88894 A5 1.86140 0.00596 0.00552 0.01576 0.02137 1.88277 A6 2.06137 -0.01308 -0.01691 -0.01288 -0.02968 2.03169 A7 1.89445 0.00187 0.00181 -0.00303 -0.00110 1.89335 A8 1.88126 0.00364 0.00329 0.00215 0.00559 1.88684 A9 2.04849 -0.01221 -0.01546 -0.01229 -0.02764 2.02085 A10 1.89515 -0.00320 0.00174 -0.01687 -0.01508 1.88007 A11 1.85868 0.00594 0.00583 0.01940 0.02530 1.88399 A12 1.88152 0.00418 0.00326 0.00949 0.01282 1.89434 A13 2.07118 -0.00656 0.00260 -0.03520 -0.03267 2.03851 A14 2.12350 0.00803 -0.00326 0.03924 0.03591 2.15941 A15 2.08840 -0.00147 0.00067 -0.00376 -0.00317 2.08524 A16 2.08657 -0.00798 0.00088 -0.03952 -0.03865 2.04792 A17 2.11553 0.00763 -0.00237 0.03549 0.03311 2.14865 A18 2.08095 0.00035 0.00151 0.00388 0.00539 2.08633 A19 2.10443 0.00222 -0.00113 0.01431 0.01317 2.11760 A20 2.10358 0.00319 -0.00103 0.01936 0.01832 2.12190 A21 2.07516 -0.00541 0.00216 -0.03363 -0.03148 2.04368 A22 2.10547 0.00266 -0.00124 0.01694 0.01569 2.12115 A23 2.10149 0.00278 -0.00080 0.01665 0.01584 2.11733 A24 2.07621 -0.00544 0.00204 -0.03354 -0.03152 2.04470 D1 -0.00743 -0.00040 0.00083 0.02319 0.02401 0.01658 D2 -2.05696 0.00039 -0.00420 0.04360 0.03941 -2.01755 D3 2.09958 0.00045 -0.00058 0.03788 0.03728 2.13686 D4 2.03946 -0.00076 0.00616 0.00736 0.01350 2.05296 D5 -0.01006 0.00004 0.00113 0.02777 0.02890 0.01883 D6 -2.13672 0.00010 0.00475 0.02205 0.02677 -2.10995 D7 -2.12716 -0.00027 0.00367 0.01597 0.01967 -2.10749 D8 2.10650 0.00052 -0.00136 0.03638 0.03506 2.14157 D9 -0.02015 0.00058 0.00226 0.03066 0.03294 0.01279 D10 -2.68216 -0.00041 0.00720 -0.04757 -0.04036 -2.72252 D11 0.47731 -0.00010 0.00519 -0.03767 -0.03254 0.44477 D12 1.57346 -0.00151 -0.00030 -0.04069 -0.04095 1.53251 D13 -1.55026 -0.00120 -0.00230 -0.03079 -0.03313 -1.58338 D14 -0.55800 -0.00030 0.00386 -0.03939 -0.03548 -0.59347 D15 2.60147 0.00001 0.00185 -0.02949 -0.02765 2.57382 D16 1.55997 -0.00053 0.00121 -0.05756 -0.05629 1.50369 D17 -1.59660 -0.00023 0.00289 -0.03619 -0.03339 -1.62999 D18 -2.59760 -0.00154 -0.00229 -0.05439 -0.05662 -2.65422 D19 0.52901 -0.00124 -0.00061 -0.03301 -0.03372 0.49529 D20 -0.56654 -0.00020 0.00482 -0.05949 -0.05455 -0.62109 D21 2.56006 0.00011 0.00650 -0.03811 -0.03165 2.52841 D22 3.14138 0.00015 0.00002 -0.00211 -0.00220 3.13918 D23 0.00605 -0.00016 -0.00068 -0.01120 -0.01199 -0.00594 D24 -0.01535 0.00041 0.00172 0.01921 0.02105 0.00570 D25 3.13252 0.00011 0.00102 0.01012 0.01125 -3.13942 D26 3.12574 -0.00124 0.00178 -0.03359 -0.03187 3.09388 D27 -0.02075 -0.00099 0.00233 -0.02621 -0.02394 -0.04469 D28 0.00197 -0.00084 -0.00022 -0.02328 -0.02345 -0.02148 D29 3.13866 -0.00060 0.00033 -0.01590 -0.01552 3.12314 Item Value Threshold Converged? Maximum Force 0.017968 0.000450 NO RMS Force 0.005091 0.000300 NO Maximum Displacement 0.197636 0.001800 NO RMS Displacement 0.063152 0.001200 NO Predicted change in Energy=-2.919678D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.174336 3.287116 1.511611 2 1 0 0.605962 3.577758 0.819970 3 1 0 0.028535 2.270465 1.833098 4 6 0 -0.095762 4.229057 2.774702 5 1 0 0.707311 4.938913 2.623911 6 1 0 0.159530 3.619748 3.633975 7 6 0 -1.357990 5.011424 3.095230 8 1 0 -2.094486 4.515911 3.701534 9 6 0 -1.490722 3.282427 0.753019 10 1 0 -2.388676 3.408264 1.324618 11 6 0 -1.569513 3.105155 -0.545538 12 1 0 -2.517448 3.063900 -1.046474 13 1 0 -0.690242 2.992450 -1.152222 14 6 0 -1.587445 6.231438 2.668341 15 1 0 -2.493513 6.751116 2.914607 16 1 0 -0.873323 6.753171 2.059540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082453 0.000000 3 H 1.085399 1.751818 0.000000 4 C 1.577602 2.176599 2.176730 0.000000 5 H 2.177831 2.262127 2.864741 1.082386 0.000000 6 H 2.174060 2.849507 2.254081 1.083874 1.749426 7 C 2.623381 3.330063 3.320887 1.519229 2.119639 8 H 3.161120 4.059059 3.611136 2.221756 3.031546 9 C 1.519327 2.118440 2.121033 2.632342 3.327992 10 H 2.225521 3.041588 2.719567 2.834413 3.690012 11 C 2.492286 2.611639 2.984690 3.802512 4.311845 12 H 3.476176 3.674692 3.924730 4.671568 5.233209 13 H 2.729284 2.431516 3.154368 4.159728 4.472254 14 C 3.464669 3.907624 4.358708 2.499191 2.634103 15 H 4.398440 4.905553 5.254201 3.482752 3.689696 16 H 3.578037 3.715920 4.578131 2.736276 2.471528 6 7 8 9 10 6 H 0.000000 7 C 2.128350 0.000000 8 H 2.426573 1.074971 0.000000 9 C 3.337217 2.914275 3.252653 0.000000 10 H 3.445461 2.601442 2.638780 1.071859 0.000000 11 C 4.552222 4.115070 4.505936 1.312968 2.064071 12 H 5.420496 4.721325 4.983053 2.083290 2.399427 13 H 4.901356 4.750052 5.277479 2.086816 3.031883 14 C 3.287141 1.312752 2.065819 3.517737 3.227673 15 H 4.166724 2.085321 2.403043 4.208308 3.703204 16 H 3.655677 2.083565 3.031949 3.759553 3.744971 11 12 13 14 15 11 C 0.000000 12 H 1.072950 0.000000 13 H 1.074190 1.831658 0.000000 14 C 4.483636 4.969714 5.088489 0.000000 15 H 5.110716 5.411682 5.823955 1.073160 0.000000 16 H 4.536423 5.095213 4.948934 1.073692 1.831983 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.702906 1.035383 0.110367 2 1 0 -1.036338 1.216065 1.124212 3 1 0 -1.096299 1.830286 -0.515302 4 6 0 0.872228 1.119016 0.082319 5 1 0 1.223123 1.319154 1.086498 6 1 0 1.153863 1.960935 -0.539482 7 6 0 1.590826 -0.119013 -0.426558 8 1 0 1.729137 -0.196437 -1.489779 9 6 0 -1.318517 -0.273042 -0.355897 10 1 0 -0.815634 -0.801321 -1.141334 11 6 0 -2.435333 -0.756114 0.137307 12 1 0 -2.867699 -1.661364 -0.243223 13 1 0 -2.957346 -0.262640 0.935975 14 6 0 2.031469 -1.078362 0.353700 15 1 0 2.533162 -1.939554 -0.044199 16 1 0 1.907427 -1.032331 1.419209 --------------------------------------------------------------------- Rotational constants (GHZ): 6.0262669 2.1213355 1.7323721 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.9882327291 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. 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) = -231.680250755 A.U. after 11 cycles Convg = 0.5256D-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 -0.004859916 0.001286209 0.001048032 2 1 0.001801430 -0.002295003 0.000526390 3 1 0.001009328 0.000138412 -0.000349051 4 6 -0.003732223 0.000827253 -0.000179314 5 1 0.001141604 -0.000777054 0.000219973 6 1 0.001558840 0.001436610 0.000182389 7 6 0.002511278 -0.005815402 -0.001990014 8 1 -0.000305615 -0.001317336 0.000146200 9 6 0.003545109 0.001924665 0.004986871 10 1 -0.000342022 -0.001350901 0.001573228 11 6 -0.001381870 0.000191491 -0.002614970 12 1 0.000517777 0.000046037 -0.001548240 13 1 -0.000536990 -0.000066769 -0.001610903 14 6 -0.000556017 0.002978868 0.000891375 15 1 0.000221406 0.001117676 -0.000966495 16 1 -0.000592118 0.001675245 -0.000315471 ------------------------------------------------------------------- Cartesian Forces: Max 0.005815402 RMS 0.001929747 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005771763 RMS 0.001547951 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= -3.27D-03 DEPred=-2.92D-03 R= 1.12D+00 SS= 1.41D+00 RLast= 2.19D-01 DXNew= 5.0454D-01 6.5760D-01 Trust test= 1.12D+00 RLast= 2.19D-01 DXMaxT set to 5.05D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00225 0.00237 0.00242 0.01247 0.01255 Eigenvalues --- 0.02681 0.02681 0.02684 0.02734 0.03599 Eigenvalues --- 0.03653 0.05253 0.05495 0.09716 0.09835 Eigenvalues --- 0.13027 0.13208 0.14314 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16030 0.20526 0.22021 Eigenvalues --- 0.22066 0.27231 0.27940 0.28536 0.36846 Eigenvalues --- 0.37011 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37383 0.45552 Eigenvalues --- 0.53955 0.699571000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.14119362D-03 EMin= 2.24621693D-03 Quartic linear search produced a step of 0.20307. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.849 Iteration 1 RMS(Cart)= 0.09605643 RMS(Int)= 0.00408338 Iteration 2 RMS(Cart)= 0.00578123 RMS(Int)= 0.00003962 Iteration 3 RMS(Cart)= 0.00001220 RMS(Int)= 0.00003838 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003838 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04554 0.00035 0.00250 0.00002 0.00252 2.04806 R2 2.05111 -0.00004 0.00298 -0.00117 0.00181 2.05292 R3 2.98123 -0.00152 -0.00137 -0.00586 -0.00724 2.97400 R4 2.87111 -0.00196 -0.00648 -0.00459 -0.01108 2.86004 R5 2.04541 0.00031 0.00248 -0.00008 0.00241 2.04782 R6 2.04822 -0.00030 0.00264 -0.00170 0.00094 2.04916 R7 2.87093 -0.00223 -0.00537 -0.00576 -0.01112 2.85980 R8 2.03140 0.00090 0.00111 0.00194 0.00305 2.03445 R9 2.48074 0.00565 -0.00722 0.01272 0.00550 2.48624 R10 2.02552 0.00097 0.00233 0.00196 0.00429 2.02980 R11 2.48115 0.00577 -0.00751 0.01298 0.00547 2.48662 R12 2.02758 0.00026 0.00052 0.00049 0.00100 2.02858 R13 2.02993 0.00048 0.00092 0.00092 0.00184 2.03176 R14 2.02798 0.00013 0.00058 0.00013 0.00071 2.02869 R15 2.02898 0.00060 0.00088 0.00125 0.00213 2.03112 A1 1.88180 -0.00158 -0.00279 -0.01592 -0.01877 1.86303 A2 1.89163 0.00067 0.00249 0.00193 0.00451 1.89614 A3 1.88218 0.00200 0.00233 0.01385 0.01621 1.89838 A4 1.88894 0.00141 -0.00034 0.00667 0.00641 1.89535 A5 1.88277 0.00117 0.00434 0.00587 0.01020 1.89298 A6 2.03169 -0.00364 -0.00603 -0.01332 -0.01927 2.01243 A7 1.89335 0.00071 -0.00022 0.00430 0.00418 1.89753 A8 1.88684 0.00120 0.00113 0.00447 0.00564 1.89248 A9 2.02085 -0.00316 -0.00561 -0.01189 -0.01745 2.00341 A10 1.88007 -0.00130 -0.00306 -0.01205 -0.01517 1.86490 A11 1.88399 0.00170 0.00514 0.01181 0.01696 1.90094 A12 1.89434 0.00088 0.00260 0.00282 0.00541 1.89975 A13 2.03851 -0.00189 -0.00663 -0.00731 -0.01401 2.02450 A14 2.15941 0.00197 0.00729 0.00600 0.01322 2.17263 A15 2.08524 -0.00007 -0.00064 0.00147 0.00076 2.08600 A16 2.04792 -0.00237 -0.00785 -0.00953 -0.01739 2.03053 A17 2.14865 0.00264 0.00672 0.00910 0.01582 2.16447 A18 2.08633 -0.00026 0.00109 0.00030 0.00138 2.08772 A19 2.11760 0.00105 0.00267 0.00527 0.00793 2.12553 A20 2.12190 0.00113 0.00372 0.00543 0.00913 2.13103 A21 2.04368 -0.00217 -0.00639 -0.01067 -0.01708 2.02660 A22 2.12115 0.00083 0.00319 0.00378 0.00696 2.12812 A23 2.11733 0.00131 0.00322 0.00670 0.00991 2.12724 A24 2.04470 -0.00214 -0.00640 -0.01047 -0.01687 2.02782 D1 0.01658 0.00018 0.00488 0.00606 0.01093 0.02751 D2 -2.01755 0.00068 0.00800 0.01560 0.02361 -1.99394 D3 2.13686 0.00077 0.00757 0.01662 0.02420 2.16106 D4 2.05296 -0.00057 0.00274 -0.00814 -0.00542 2.04755 D5 0.01883 -0.00007 0.00587 0.00140 0.00726 0.02609 D6 -2.10995 0.00002 0.00544 0.00242 0.00785 -2.10209 D7 -2.10749 -0.00045 0.00399 -0.00440 -0.00041 -2.10790 D8 2.14157 0.00006 0.00712 0.00513 0.01226 2.15383 D9 0.01279 0.00015 0.00669 0.00616 0.01286 0.02565 D10 -2.72252 -0.00090 -0.00820 -0.16735 -0.17546 -2.89798 D11 0.44477 -0.00081 -0.00661 -0.16157 -0.16813 0.27664 D12 1.53251 -0.00069 -0.00832 -0.15891 -0.16727 1.36524 D13 -1.58338 -0.00060 -0.00673 -0.15313 -0.15994 -1.74333 D14 -0.59347 -0.00096 -0.00720 -0.16311 -0.17030 -0.76377 D15 2.57382 -0.00087 -0.00562 -0.15733 -0.16297 2.41085 D16 1.50369 -0.00052 -0.01143 -0.11641 -0.12782 1.37586 D17 -1.62999 -0.00082 -0.00678 -0.14039 -0.14712 -1.77711 D18 -2.65422 -0.00044 -0.01150 -0.10982 -0.12140 -2.77562 D19 0.49529 -0.00074 -0.00685 -0.13380 -0.14070 0.35459 D20 -0.62109 -0.00059 -0.01108 -0.11621 -0.12727 -0.74837 D21 2.52841 -0.00089 -0.00643 -0.14019 -0.14657 2.38184 D22 3.13918 -0.00010 -0.00045 0.00290 0.00248 -3.14153 D23 -0.00594 0.00006 -0.00244 0.00944 0.00702 0.00108 D24 0.00570 -0.00040 0.00427 -0.02165 -0.01740 -0.01170 D25 -3.13942 -0.00024 0.00229 -0.01511 -0.01285 3.13092 D26 3.09388 0.00018 -0.00647 0.00786 0.00136 3.09524 D27 -0.04469 -0.00018 -0.00486 -0.00501 -0.00990 -0.05460 D28 -0.02148 0.00030 -0.00476 0.01390 0.00917 -0.01231 D29 3.12314 -0.00006 -0.00315 0.00102 -0.00210 3.12104 Item Value Threshold Converged? Maximum Force 0.005772 0.000450 NO RMS Force 0.001548 0.000300 NO Maximum Displacement 0.363778 0.001800 NO RMS Displacement 0.096329 0.001200 NO Predicted change in Energy=-1.504856D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.165279 3.238324 1.537593 2 1 0 0.625609 3.483695 0.838392 3 1 0 0.040298 2.236358 1.903617 4 6 0 -0.093902 4.239801 2.749495 5 1 0 0.710265 4.944109 2.571770 6 1 0 0.168849 3.681089 3.640932 7 6 0 -1.370333 5.008873 3.013041 8 1 0 -2.144028 4.473843 3.536654 9 6 0 -1.483173 3.215795 0.793800 10 1 0 -2.371389 3.215761 1.397803 11 6 0 -1.587935 3.160834 -0.516735 12 1 0 -2.541846 3.104298 -1.005832 13 1 0 -0.726540 3.177323 -1.159930 14 6 0 -1.572977 6.259648 2.658826 15 1 0 -2.496283 6.766268 2.866961 16 1 0 -0.823451 6.832295 2.143534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083787 0.000000 3 H 1.086357 1.741592 0.000000 4 C 1.573772 2.177546 2.178831 0.000000 5 H 2.178486 2.268166 2.868310 1.083660 0.000000 6 H 2.175252 2.846371 2.263193 1.084370 1.741108 7 C 2.600759 3.322507 3.302657 1.513342 2.127863 8 H 3.072166 3.991479 3.527667 2.208486 3.049448 9 C 1.513466 2.126199 2.124136 2.608334 3.310501 10 H 2.210650 3.060511 2.651662 2.839486 3.723168 11 C 2.500043 2.615413 3.060049 3.750275 4.242717 12 H 3.483539 3.684817 3.985684 4.624314 5.173042 13 H 2.755969 2.432173 3.295266 4.100329 4.371673 14 C 3.516700 3.981668 4.399984 2.505128 2.636554 15 H 4.432515 4.963526 5.280375 3.488304 3.699912 16 H 3.703645 3.875087 4.682548 2.760517 2.470003 6 7 8 9 10 6 H 0.000000 7 C 2.127519 0.000000 8 H 2.447188 1.076583 0.000000 9 C 3.324431 2.855327 3.089120 0.000000 10 H 3.420668 2.612730 2.491817 1.074126 0.000000 11 C 4.543473 3.990227 4.296882 1.315864 2.069365 12 H 5.410451 4.599042 4.761102 2.090908 2.412248 13 H 4.909561 4.602470 5.074263 2.095480 3.041218 14 C 3.263044 1.315664 2.070213 3.570915 3.390117 15 H 4.149733 2.092257 2.414080 4.234412 3.844493 16 H 3.627252 2.092842 3.040888 3.916132 4.003941 11 12 13 14 15 11 C 0.000000 12 H 1.073480 0.000000 13 H 1.075162 1.823298 0.000000 14 C 4.437010 4.932004 4.979969 0.000000 15 H 5.027290 5.330162 5.677003 1.073535 0.000000 16 H 4.597944 5.173911 4.927584 1.074820 1.823752 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.724717 1.064570 0.103228 2 1 0 -1.075834 1.254381 1.110840 3 1 0 -1.098941 1.874626 -0.516399 4 6 0 0.848207 1.116152 0.100560 5 1 0 1.191856 1.300850 1.111555 6 1 0 1.162414 1.963962 -0.498064 7 6 0 1.523029 -0.131558 -0.426734 8 1 0 1.552287 -0.235369 -1.497901 9 6 0 -1.330223 -0.232921 -0.387138 10 1 0 -0.892703 -0.659107 -1.270705 11 6 0 -2.359312 -0.825528 0.179687 12 1 0 -2.786648 -1.724162 -0.223054 13 1 0 -2.816279 -0.444157 1.075070 14 6 0 2.068995 -1.059365 0.329617 15 1 0 2.537856 -1.929745 -0.088815 16 1 0 2.070114 -0.989375 1.402156 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8617733 2.1669792 1.7583174 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 218.3386156939 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. 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) = -231.681805720 A.U. after 13 cycles Convg = 0.2411D-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 -0.000163713 -0.000382847 -0.000350236 2 1 -0.000152675 -0.000817303 -0.000017869 3 1 -0.000887482 0.000176048 0.000217289 4 6 0.000333509 0.001162850 -0.000181851 5 1 -0.000769588 0.000163051 -0.000571867 6 1 0.000006500 0.000634055 0.000367540 7 6 0.000872348 -0.000459885 0.001359504 8 1 -0.000392004 0.000030964 -0.000947800 9 6 0.001432675 -0.000134118 0.000426078 10 1 0.000027745 -0.001636832 -0.000500152 11 6 -0.000511963 0.001236708 -0.000867044 12 1 -0.000058590 0.000250539 0.000135355 13 1 -0.000003657 -0.000380357 0.000492021 14 6 0.000328764 0.000730495 0.000366213 15 1 -0.000019305 -0.000243506 0.000074908 16 1 -0.000042564 -0.000329861 -0.000002089 ------------------------------------------------------------------- Cartesian Forces: Max 0.001636832 RMS 0.000609906 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001509178 RMS 0.000492814 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 3 4 DE= -1.55D-03 DEPred=-1.50D-03 R= 1.03D+00 SS= 1.41D+00 RLast= 5.34D-01 DXNew= 8.4853D-01 1.6018D+00 Trust test= 1.03D+00 RLast= 5.34D-01 DXMaxT set to 8.49D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00144 0.00237 0.00261 0.01258 0.01300 Eigenvalues --- 0.02681 0.02682 0.02713 0.02732 0.03669 Eigenvalues --- 0.03725 0.05256 0.05859 0.09582 0.09728 Eigenvalues --- 0.12930 0.13142 0.15623 0.16000 0.16000 Eigenvalues --- 0.16004 0.16016 0.16090 0.20604 0.22001 Eigenvalues --- 0.22098 0.27148 0.27799 0.28541 0.36971 Eigenvalues --- 0.37150 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37255 0.37385 0.47322 Eigenvalues --- 0.53969 0.753181000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.10459038D-03 EMin= 1.43715411D-03 Quartic linear search produced a step of 0.74861. Iteration 1 RMS(Cart)= 0.10048075 RMS(Int)= 0.02801449 Iteration 2 RMS(Cart)= 0.04877216 RMS(Int)= 0.00130625 Iteration 3 RMS(Cart)= 0.00179287 RMS(Int)= 0.00002987 Iteration 4 RMS(Cart)= 0.00000136 RMS(Int)= 0.00002984 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002984 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04806 -0.00028 0.00189 -0.00145 0.00044 2.04850 R2 2.05292 -0.00026 0.00135 -0.00094 0.00041 2.05333 R3 2.97400 0.00145 -0.00542 0.00333 -0.00209 2.97191 R4 2.86004 -0.00061 -0.00829 -0.00225 -0.01054 2.84950 R5 2.04782 -0.00037 0.00180 -0.00176 0.00005 2.04787 R6 2.04916 -0.00002 0.00070 0.00026 0.00097 2.05013 R7 2.85980 -0.00062 -0.00833 -0.00100 -0.00933 2.85047 R8 2.03445 -0.00019 0.00228 -0.00171 0.00058 2.03502 R9 2.48624 -0.00001 0.00412 -0.00403 0.00009 2.48633 R10 2.02980 -0.00030 0.00321 -0.00084 0.00237 2.03217 R11 2.48662 0.00024 0.00410 -0.00368 0.00042 2.48704 R12 2.02858 -0.00002 0.00075 -0.00043 0.00032 2.02891 R13 2.03176 -0.00030 0.00137 -0.00169 -0.00032 2.03145 R14 2.02869 -0.00008 0.00053 -0.00051 0.00002 2.02871 R15 2.03112 -0.00020 0.00160 -0.00139 0.00021 2.03132 A1 1.86303 0.00018 -0.01405 0.00967 -0.00444 1.85859 A2 1.89614 -0.00037 0.00338 -0.00061 0.00280 1.89894 A3 1.89838 -0.00050 0.01213 -0.00875 0.00338 1.90177 A4 1.89535 0.00011 0.00480 0.00396 0.00881 1.90416 A5 1.89298 -0.00071 0.00764 -0.00292 0.00476 1.89774 A6 2.01243 0.00123 -0.01442 -0.00040 -0.01476 1.99766 A7 1.89753 -0.00035 0.00313 -0.00186 0.00132 1.89885 A8 1.89248 -0.00005 0.00422 0.00383 0.00804 1.90053 A9 2.00341 0.00151 -0.01306 0.00177 -0.01125 1.99216 A10 1.86490 0.00031 -0.01135 0.00989 -0.00149 1.86341 A11 1.90094 -0.00064 0.01269 -0.00645 0.00626 1.90721 A12 1.89975 -0.00084 0.00405 -0.00640 -0.00233 1.89742 A13 2.02450 0.00046 -0.01049 0.00775 -0.00282 2.02168 A14 2.17263 -0.00032 0.00990 -0.00550 0.00431 2.17694 A15 2.08600 -0.00014 0.00057 -0.00194 -0.00145 2.08455 A16 2.03053 0.00027 -0.01302 0.00600 -0.00703 2.02351 A17 2.16447 0.00035 0.01184 -0.00186 0.00997 2.17444 A18 2.08772 -0.00062 0.00104 -0.00407 -0.00304 2.08468 A19 2.12553 0.00005 0.00594 -0.00218 0.00373 2.12927 A20 2.13103 -0.00040 0.00683 -0.00610 0.00071 2.13174 A21 2.02660 0.00035 -0.01279 0.00838 -0.00442 2.02217 A22 2.12812 -0.00017 0.00521 -0.00352 0.00169 2.12981 A23 2.12724 -0.00015 0.00742 -0.00435 0.00307 2.13031 A24 2.02782 0.00032 -0.01263 0.00786 -0.00478 2.02305 D1 0.02751 0.00016 0.00818 0.05906 0.06725 0.09476 D2 -1.99394 0.00001 0.01767 0.04629 0.06394 -1.93000 D3 2.16106 0.00010 0.01812 0.05048 0.06861 2.22967 D4 2.04755 0.00023 -0.00405 0.07231 0.06827 2.11582 D5 0.02609 0.00008 0.00543 0.05953 0.06497 0.09105 D6 -2.10209 0.00017 0.00588 0.06373 0.06963 -2.03246 D7 -2.10790 0.00023 -0.00031 0.07126 0.07094 -2.03696 D8 2.15383 0.00008 0.00918 0.05848 0.06764 2.22147 D9 0.02565 0.00017 0.00963 0.06268 0.07230 0.09795 D10 -2.89798 -0.00092 -0.13135 -0.16188 -0.29318 3.09202 D11 0.27664 -0.00087 -0.12587 -0.16417 -0.29001 -0.01338 D12 1.36524 -0.00049 -0.12522 -0.16708 -0.29232 1.07293 D13 -1.74333 -0.00043 -0.11973 -0.16937 -0.28915 -2.03247 D14 -0.76377 -0.00093 -0.12748 -0.16973 -0.29721 -1.06098 D15 2.41085 -0.00088 -0.12200 -0.17202 -0.29404 2.11680 D16 1.37586 -0.00043 -0.09569 -0.07500 -0.17067 1.20520 D17 -1.77711 -0.00029 -0.11014 -0.04253 -0.15261 -1.92972 D18 -2.77562 -0.00032 -0.09088 -0.08110 -0.17203 -2.94766 D19 0.35459 -0.00019 -0.10533 -0.04863 -0.15398 0.20061 D20 -0.74837 -0.00077 -0.09528 -0.07637 -0.17166 -0.92003 D21 2.38184 -0.00063 -0.10972 -0.04390 -0.15361 2.22824 D22 -3.14153 -0.00009 0.00185 -0.01133 -0.00945 3.13220 D23 0.00108 0.00003 0.00526 -0.00953 -0.00425 -0.00316 D24 -0.01170 0.00006 -0.01302 0.02226 0.00921 -0.00249 D25 3.13092 0.00018 -0.00962 0.02406 0.01441 -3.13786 D26 3.09524 0.00020 0.00102 0.00773 0.00873 3.10397 D27 -0.05460 0.00032 -0.00741 0.02215 0.01472 -0.03987 D28 -0.01231 0.00023 0.00686 0.00519 0.01206 -0.00025 D29 3.12104 0.00036 -0.00157 0.01961 0.01806 3.13910 Item Value Threshold Converged? Maximum Force 0.001509 0.000450 NO RMS Force 0.000493 0.000300 NO Maximum Displacement 0.583457 0.001800 NO RMS Displacement 0.139169 0.001200 NO Predicted change in Energy=-1.275541D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.166641 3.155303 1.587164 2 1 0 0.638623 3.313747 0.878966 3 1 0 0.003421 2.179725 2.034348 4 6 0 -0.081079 4.256528 2.706657 5 1 0 0.700685 4.960053 2.445376 6 1 0 0.218185 3.787912 3.638219 7 6 0 -1.369983 5.006325 2.934283 8 1 0 -2.170513 4.439367 3.378577 9 6 0 -1.476515 3.124218 0.840841 10 1 0 -2.351143 2.924703 1.433850 11 6 0 -1.599188 3.282915 -0.459869 12 1 0 -2.550477 3.219285 -0.953555 13 1 0 -0.754781 3.486075 -1.093364 14 6 0 -1.567020 6.269696 2.624184 15 1 0 -2.506756 6.758748 2.798034 16 1 0 -0.798933 6.873714 2.176210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084020 0.000000 3 H 1.086576 1.739078 0.000000 4 C 1.572666 2.178820 2.184548 0.000000 5 H 2.178510 2.273283 2.895746 1.083684 0.000000 6 H 2.180621 2.831090 2.281401 1.084881 1.740574 7 C 2.586318 3.335212 3.268913 1.508404 2.128106 8 H 2.978839 3.925088 3.411587 2.202417 3.063618 9 C 1.507891 2.123955 2.122908 2.590490 3.268796 10 H 2.201983 3.065607 2.541567 2.923522 3.805192 11 C 2.501763 2.607916 3.163305 3.644100 4.067266 12 H 3.484541 3.679323 4.065790 4.535521 5.015283 13 H 2.764155 2.421024 3.473327 3.935432 4.100448 14 C 3.568741 4.080229 4.420639 2.503531 2.624808 15 H 4.463985 5.044230 5.277467 3.486168 3.694232 16 H 3.817505 4.052501 4.764182 2.765203 2.446099 6 7 8 9 10 6 H 0.000000 7 C 2.121870 0.000000 8 H 2.489516 1.076887 0.000000 9 C 3.337338 2.817122 2.941318 0.000000 10 H 3.493682 2.747202 2.471597 1.075378 0.000000 11 C 4.511340 3.813521 4.049377 1.316084 2.068797 12 H 5.391958 4.438735 4.516674 2.093392 2.413756 13 H 4.840004 4.348744 4.786576 2.095946 3.041434 14 C 3.220944 1.315710 2.069642 3.616979 3.636030 15 H 4.117899 2.093276 2.414460 4.254622 4.072482 16 H 3.562888 2.094735 3.041868 4.037456 4.307567 11 12 13 14 15 11 C 0.000000 12 H 1.073651 0.000000 13 H 1.074995 1.820782 0.000000 14 C 4.293399 4.803375 4.714704 0.000000 15 H 4.849642 5.157920 5.377990 1.073546 0.000000 16 H 4.525832 5.120370 4.708307 1.074930 1.821138 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.763293 1.104022 0.086906 2 1 0 -1.159574 1.301691 1.076343 3 1 0 -1.093483 1.922606 -0.546768 4 6 0 0.807685 1.110774 0.159446 5 1 0 1.108956 1.215271 1.195153 6 1 0 1.179766 1.984897 -0.364418 7 6 0 1.457631 -0.117781 -0.426647 8 1 0 1.383032 -0.223376 -1.495745 9 6 0 -1.358788 -0.180520 -0.431818 10 1 0 -1.076353 -0.460098 -1.431070 11 6 0 -2.208663 -0.932618 0.234619 12 1 0 -2.633510 -1.823156 -0.188672 13 1 0 -2.518960 -0.695281 1.236118 14 6 0 2.083216 -1.040501 0.272154 15 1 0 2.523783 -1.903580 -0.189903 16 1 0 2.179606 -0.979230 1.340999 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6044177 2.2650760 1.8113120 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 219.1164758918 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. 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) = -231.683003927 A.U. after 13 cycles Convg = 0.4037D-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 0.002049803 -0.001353307 -0.000445541 2 1 -0.000344588 0.000190873 0.000223347 3 1 -0.001256143 0.000610747 0.000532075 4 6 0.001982934 0.001030964 0.000876297 5 1 -0.001147712 0.000582132 -0.000553016 6 1 0.000326544 -0.000394257 -0.000052246 7 6 -0.001753619 0.000359282 0.000174922 8 1 0.000299782 0.000621007 0.000048145 9 6 -0.000868432 -0.001682773 -0.001803882 10 1 0.000042999 -0.000128516 -0.000537760 11 6 0.000021647 0.000394703 -0.000751094 12 1 -0.000250506 0.000397920 0.000757850 13 1 0.000375327 -0.000352981 0.000751340 14 6 0.000346279 0.001004339 0.000187518 15 1 -0.000096922 -0.000524535 0.000512433 16 1 0.000272606 -0.000755598 0.000079613 ------------------------------------------------------------------- Cartesian Forces: Max 0.002049803 RMS 0.000819409 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003033367 RMS 0.000824455 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= -1.20D-03 DEPred=-1.28D-03 R= 9.39D-01 SS= 1.41D+00 RLast= 8.47D-01 DXNew= 1.4270D+00 2.5399D+00 Trust test= 9.39D-01 RLast= 8.47D-01 DXMaxT set to 1.43D+00 Eigenvalues --- 0.00101 0.00249 0.00392 0.01272 0.01397 Eigenvalues --- 0.02681 0.02698 0.02714 0.02716 0.03734 Eigenvalues --- 0.03785 0.05264 0.05873 0.09485 0.09675 Eigenvalues --- 0.12975 0.13089 0.15720 0.16000 0.16002 Eigenvalues --- 0.16004 0.16034 0.16053 0.20762 0.21984 Eigenvalues --- 0.22054 0.27215 0.28048 0.28541 0.36977 Eigenvalues --- 0.37118 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37236 0.37245 0.37382 0.47034 Eigenvalues --- 0.53962 0.755561000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-1.21599939D-04. DIIS coeffs: 1.32974 -0.32974 Iteration 1 RMS(Cart)= 0.12543779 RMS(Int)= 0.02800454 Iteration 2 RMS(Cart)= 0.04232336 RMS(Int)= 0.00074497 Iteration 3 RMS(Cart)= 0.00144992 RMS(Int)= 0.00006672 Iteration 4 RMS(Cart)= 0.00000092 RMS(Int)= 0.00006672 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.04850 -0.00037 0.00015 0.00049 0.00064 2.04914 R2 2.05333 -0.00053 0.00014 0.00002 0.00016 2.05349 R3 2.97191 0.00227 -0.00069 0.00781 0.00712 2.97903 R4 2.84950 0.00140 -0.00347 -0.00158 -0.00505 2.84445 R5 2.04787 -0.00032 0.00002 0.00057 0.00058 2.04845 R6 2.05013 0.00022 0.00032 0.00247 0.00279 2.05292 R7 2.85047 0.00130 -0.00308 -0.00123 -0.00431 2.84616 R8 2.03502 -0.00053 0.00019 -0.00058 -0.00039 2.03463 R9 2.48633 -0.00053 0.00003 -0.00360 -0.00357 2.48276 R10 2.03217 -0.00031 0.00078 0.00150 0.00228 2.03445 R11 2.48704 -0.00071 0.00014 -0.00411 -0.00397 2.48307 R12 2.02891 -0.00015 0.00011 0.00000 0.00011 2.02902 R13 2.03145 -0.00021 -0.00010 -0.00003 -0.00013 2.03131 R14 2.02871 -0.00007 0.00001 0.00018 0.00018 2.02889 R15 2.03132 -0.00026 0.00007 -0.00002 0.00005 2.03137 A1 1.85859 0.00087 -0.00146 0.00298 0.00151 1.86010 A2 1.89894 -0.00087 0.00092 -0.00362 -0.00270 1.89624 A3 1.90177 -0.00115 0.00112 -0.00403 -0.00292 1.89884 A4 1.90416 -0.00107 0.00290 -0.00300 -0.00010 1.90406 A5 1.89774 -0.00080 0.00157 0.00218 0.00376 1.90149 A6 1.99766 0.00291 -0.00487 0.00540 0.00053 1.99819 A7 1.89885 -0.00050 0.00044 0.00080 0.00123 1.90008 A8 1.90053 -0.00127 0.00265 -0.00585 -0.00320 1.89732 A9 1.99216 0.00303 -0.00371 0.00849 0.00478 1.99693 A10 1.86341 0.00071 -0.00049 0.00039 -0.00011 1.86330 A11 1.90721 -0.00136 0.00207 -0.00155 0.00050 1.90771 A12 1.89742 -0.00075 -0.00077 -0.00276 -0.00352 1.89390 A13 2.02168 0.00066 -0.00093 -0.00195 -0.00317 2.01851 A14 2.17694 -0.00067 0.00142 0.00331 0.00444 2.18138 A15 2.08455 0.00001 -0.00048 -0.00108 -0.00185 2.08270 A16 2.02351 0.00076 -0.00232 -0.00340 -0.00584 2.01767 A17 2.17444 -0.00066 0.00329 0.00529 0.00846 2.18290 A18 2.08468 -0.00009 -0.00100 -0.00095 -0.00208 2.08260 A19 2.12927 -0.00039 0.00123 0.00062 0.00184 2.13111 A20 2.13174 -0.00065 0.00024 -0.00158 -0.00135 2.13039 A21 2.02217 0.00104 -0.00146 0.00094 -0.00053 2.02164 A22 2.12981 -0.00040 0.00056 0.00009 0.00064 2.13045 A23 2.13031 -0.00057 0.00101 -0.00037 0.00063 2.13094 A24 2.02305 0.00097 -0.00157 0.00033 -0.00126 2.02179 D1 0.09476 0.00033 0.02217 0.24076 0.26294 0.35770 D2 -1.93000 0.00044 0.02108 0.24306 0.26414 -1.66586 D3 2.22967 0.00028 0.02262 0.24518 0.26781 2.49748 D4 2.11582 0.00030 0.02251 0.24069 0.26320 2.37902 D5 0.09105 0.00041 0.02142 0.24299 0.26441 0.35546 D6 -2.03246 0.00025 0.02296 0.24510 0.26808 -1.76438 D7 -2.03696 0.00047 0.02339 0.24500 0.26838 -1.76858 D8 2.22147 0.00059 0.02230 0.24730 0.26959 2.49106 D9 0.09795 0.00042 0.02384 0.24941 0.27326 0.37121 D10 3.09202 -0.00001 -0.09668 -0.11874 -0.21543 2.87659 D11 -0.01338 -0.00030 -0.09563 -0.14954 -0.24516 -0.25853 D12 1.07293 0.00002 -0.09639 -0.12128 -0.21768 0.85525 D13 -2.03247 -0.00028 -0.09534 -0.15208 -0.24741 -2.27988 D14 -1.06098 0.00000 -0.09800 -0.12274 -0.22076 -1.28174 D15 2.11680 -0.00029 -0.09696 -0.15354 -0.25049 1.86632 D16 1.20520 -0.00009 -0.05628 -0.11431 -0.17059 1.03460 D17 -1.92972 -0.00061 -0.05032 -0.16433 -0.21464 -2.14437 D18 -2.94766 0.00035 -0.05673 -0.10855 -0.16529 -3.11294 D19 0.20061 -0.00017 -0.05077 -0.15857 -0.20934 -0.00873 D20 -0.92003 0.00004 -0.05661 -0.11048 -0.16710 -1.08713 D21 2.22824 -0.00048 -0.05065 -0.16050 -0.21115 2.01709 D22 3.13220 0.00052 -0.00312 0.03825 0.03514 -3.11584 D23 -0.00316 0.00031 -0.00140 0.02864 0.02724 0.02408 D24 -0.00249 -0.00002 0.00304 -0.01344 -0.01040 -0.01290 D25 -3.13786 -0.00023 0.00475 -0.02305 -0.01830 3.12702 D26 3.10397 0.00061 0.00288 0.03911 0.04201 -3.13721 D27 -0.03987 0.00041 0.00485 0.02962 0.03449 -0.00538 D28 -0.00025 0.00029 0.00398 0.00735 0.01132 0.01107 D29 3.13910 0.00010 0.00595 -0.00214 0.00380 -3.14029 Item Value Threshold Converged? Maximum Force 0.003033 0.000450 NO RMS Force 0.000824 0.000300 NO Maximum Displacement 0.554053 0.001800 NO RMS Displacement 0.158157 0.001200 NO Predicted change in Energy=-7.289281D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.221616 3.068577 1.639260 2 1 0 0.633724 3.036682 0.973520 3 1 0 -0.189864 2.156235 2.228710 4 6 0 -0.066654 4.308856 2.599905 5 1 0 0.623271 5.014963 2.152183 6 1 0 0.385859 3.975231 3.529473 7 6 0 -1.359031 5.011799 2.922455 8 1 0 -2.111865 4.407559 3.399294 9 6 0 -1.479592 3.072918 0.812729 10 1 0 -2.387436 2.848291 1.346022 11 6 0 -1.534807 3.318632 -0.476895 12 1 0 -2.461186 3.313021 -1.019706 13 1 0 -0.656047 3.546495 -1.052501 14 6 0 -1.599716 6.284426 2.701977 15 1 0 -2.531946 6.743374 2.972204 16 1 0 -0.875210 6.931255 2.241290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084359 0.000000 3 H 1.086659 1.740399 0.000000 4 C 1.576433 2.180386 2.187863 0.000000 5 H 2.182966 2.302814 2.973108 1.083992 0.000000 6 H 2.182648 2.734082 2.309153 1.086357 1.741934 7 C 2.591604 3.416213 3.162670 1.506122 2.126699 8 H 2.909233 3.911770 3.183208 2.198102 3.066789 9 C 1.505216 2.119734 2.123372 2.591897 3.160333 10 H 2.196654 3.049862 2.467266 3.015211 3.795882 11 C 2.503020 2.624067 3.237335 3.550030 3.800907 12 H 3.485043 3.691582 4.129075 4.452757 4.740397 13 H 2.768161 2.455235 3.593953 3.777386 3.750074 14 C 3.656530 4.303912 4.387896 2.502714 2.618297 15 H 4.540760 5.268375 5.203843 3.484702 3.689882 16 H 3.963573 4.364840 4.823969 2.767552 2.434248 6 7 8 9 10 6 H 0.000000 7 C 2.118392 0.000000 8 H 2.538204 1.076681 0.000000 9 C 3.416836 2.867880 2.978482 0.000000 10 H 3.705214 2.867669 2.592910 1.076587 0.000000 11 C 4.491221 3.801749 4.067382 1.313984 2.066694 12 H 5.407330 4.431842 4.565917 2.092605 2.412070 13 H 4.718460 4.294366 4.762281 2.093224 3.039426 14 C 3.155890 1.313819 2.066684 3.727931 3.777055 15 H 4.060388 2.092022 2.411412 4.386688 4.223391 16 H 3.462339 2.093414 3.039628 4.158465 4.445102 11 12 13 14 15 11 C 0.000000 12 H 1.073709 0.000000 13 H 1.074925 1.820470 0.000000 14 C 4.348031 4.839659 4.741611 0.000000 15 H 4.961797 5.263809 5.471497 1.073643 0.000000 16 H 4.568878 5.122600 4.727969 1.074955 1.820525 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.813955 1.106762 0.006666 2 1 0 1.319778 1.426479 -0.897634 3 1 0 1.020284 1.861563 0.760676 4 6 0 -0.737276 1.065838 -0.271093 5 1 0 -0.900314 1.005120 -1.341033 6 1 0 -1.175379 2.003241 0.059835 7 6 0 -1.461673 -0.066642 0.407981 8 1 0 -1.390410 -0.088036 1.482088 9 6 0 1.402527 -0.204458 0.453835 10 1 0 1.169660 -0.498958 1.462835 11 6 0 2.162859 -0.981540 -0.284131 12 1 0 2.554864 -1.911344 0.082815 13 1 0 2.423909 -0.729981 -1.296077 14 6 0 -2.184487 -0.975014 -0.207258 15 1 0 -2.700821 -1.750230 0.326735 16 1 0 -2.296999 -0.987524 -1.276236 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6869614 2.2118854 1.7944286 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 218.7010952891 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. 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) = -231.684694088 A.U. after 13 cycles Convg = 0.6337D-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 0.004243292 -0.001381269 0.002233936 2 1 0.000724390 0.000655616 0.001437931 3 1 -0.001359644 0.001158183 0.000384909 4 6 0.002345760 -0.000528478 -0.003313515 5 1 -0.001549559 0.000440288 -0.001021017 6 1 0.000507907 -0.001118114 -0.000913387 7 6 -0.001782691 -0.002970423 0.003779144 8 1 -0.000412060 -0.000094788 -0.000463029 9 6 -0.004142901 0.000773782 0.001842548 10 1 0.000167388 0.000999295 -0.000708225 11 6 0.000889796 0.000939296 -0.003339588 12 1 -0.000133935 -0.000483441 0.000780778 13 1 0.000460059 -0.000276512 0.000489016 14 6 -0.000001729 0.003502078 -0.001008505 15 1 -0.000124998 -0.000766667 0.000224018 16 1 0.000168925 -0.000848848 -0.000405015 ------------------------------------------------------------------- Cartesian Forces: Max 0.004243292 RMS 0.001661019 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003861848 RMS 0.001074889 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 -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -1.69D-03 DEPred=-7.29D-04 R= 2.32D+00 SS= 1.41D+00 RLast= 1.09D+00 DXNew= 2.4000D+00 3.2758D+00 Trust test= 2.32D+00 RLast= 1.09D+00 DXMaxT set to 2.40D+00 Use linear search instead of GDIIS. Eigenvalues --- -0.17109 0.00003 0.00249 0.01054 0.01270 Eigenvalues --- 0.02296 0.02679 0.02699 0.02707 0.03575 Eigenvalues --- 0.03750 0.05239 0.05738 0.07701 0.09513 Eigenvalues --- 0.12429 0.12986 0.13081 0.15742 0.15995 Eigenvalues --- 0.16000 0.16004 0.16041 0.16742 0.21480 Eigenvalues --- 0.22031 0.24056 0.27850 0.28253 0.30662 Eigenvalues --- 0.37090 0.37215 0.37224 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37242 0.37367 0.38304 Eigenvalues --- 0.53956 0.665111000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.71392113D-01 EMin=-1.71088474D-01 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.32773846 RMS(Int)= 0.04591453 Iteration 2 RMS(Cart)= 0.10069129 RMS(Int)= 0.00703747 Iteration 3 RMS(Cart)= 0.00775530 RMS(Int)= 0.00515037 Iteration 4 RMS(Cart)= 0.00004695 RMS(Int)= 0.00515034 Iteration 5 RMS(Cart)= 0.00000102 RMS(Int)= 0.00515034 Iteration 6 RMS(Cart)= 0.00000002 RMS(Int)= 0.00515034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04914 -0.00033 0.00000 0.00921 0.00921 2.05836 R2 2.05349 -0.00080 0.00000 -0.00807 -0.00807 2.04542 R3 2.97903 -0.00386 0.00000 -0.41346 -0.41346 2.56556 R4 2.84445 0.00283 0.00000 0.14203 0.14203 2.98648 R5 2.04845 -0.00028 0.00000 0.00889 0.00889 2.05734 R6 2.05292 -0.00023 0.00000 -0.01921 -0.01921 2.03370 R7 2.84616 0.00175 0.00000 0.05038 0.05038 2.89653 R8 2.03463 0.00014 0.00000 0.04486 0.04486 2.07949 R9 2.48276 0.00202 0.00000 0.07076 0.07076 2.55352 R10 2.03445 -0.00070 0.00000 -0.05229 -0.05229 1.98216 R11 2.48307 0.00201 0.00000 0.08394 0.08394 2.56701 R12 2.02902 -0.00028 0.00000 -0.00831 -0.00831 2.02070 R13 2.03131 0.00006 0.00000 0.01808 0.01808 2.04939 R14 2.02889 -0.00016 0.00000 -0.00505 -0.00505 2.02384 R15 2.03137 -0.00022 0.00000 -0.00029 -0.00029 2.03108 A1 1.86010 0.00025 0.00000 -0.01728 -0.03108 1.82902 A2 1.89624 -0.00008 0.00000 -0.01121 -0.00345 1.89279 A3 1.89884 0.00092 0.00000 0.14352 0.12540 2.02424 A4 1.90406 -0.00014 0.00000 0.02470 0.03686 1.94092 A5 1.90149 0.00144 0.00000 0.16938 0.15909 2.06059 A6 1.99819 -0.00224 0.00000 -0.29244 -0.28675 1.71144 A7 1.90008 0.00007 0.00000 0.01097 0.01687 1.91695 A8 1.89732 -0.00079 0.00000 -0.04225 -0.04485 1.85247 A9 1.99693 -0.00055 0.00000 -0.15670 -0.15733 1.83961 A10 1.86330 0.00056 0.00000 0.03264 0.02851 1.89181 A11 1.90771 0.00049 0.00000 0.12919 0.12745 2.03516 A12 1.89390 0.00029 0.00000 0.03726 0.02539 1.91929 A13 2.01851 0.00078 0.00000 0.01451 0.00888 2.02739 A14 2.18138 -0.00124 0.00000 -0.05340 -0.05919 2.12219 A15 2.08270 0.00048 0.00000 0.04522 0.03914 2.12184 A16 2.01767 0.00178 0.00000 0.13775 0.13678 2.15445 A17 2.18290 -0.00232 0.00000 -0.17765 -0.17848 2.00441 A18 2.08260 0.00053 0.00000 0.03949 0.03878 2.12138 A19 2.13111 -0.00066 0.00000 -0.03537 -0.03765 2.09346 A20 2.13039 -0.00036 0.00000 0.02589 0.02362 2.15401 A21 2.02164 0.00103 0.00000 0.01049 0.00820 2.02984 A22 2.13045 -0.00054 0.00000 -0.01793 -0.02035 2.11010 A23 2.13094 -0.00053 0.00000 -0.00628 -0.00870 2.12224 A24 2.02179 0.00107 0.00000 0.02439 0.02194 2.04373 D1 0.35770 0.00092 0.00000 0.12858 0.13156 0.48925 D2 -1.66586 0.00064 0.00000 0.10686 0.11356 -1.55230 D3 2.49748 0.00122 0.00000 0.19580 0.19758 2.69506 D4 2.37902 0.00110 0.00000 0.11529 0.11249 2.49151 D5 0.35546 0.00083 0.00000 0.09357 0.09449 0.44996 D6 -1.76438 0.00140 0.00000 0.18251 0.17851 -1.58587 D7 -1.76858 0.00131 0.00000 0.15031 0.14761 -1.62096 D8 2.49106 0.00103 0.00000 0.12859 0.12962 2.62067 D9 0.37121 0.00161 0.00000 0.21754 0.21364 0.58484 D10 2.87659 0.00130 0.00000 0.16563 0.17450 3.05110 D11 -0.25853 0.00126 0.00000 0.23890 0.24939 -0.00915 D12 0.85525 -0.00029 0.00000 0.01565 0.00422 0.85946 D13 -2.27988 -0.00033 0.00000 0.08892 0.07910 -2.20078 D14 -1.28174 0.00036 0.00000 0.05877 0.05890 -1.22284 D15 1.86632 0.00032 0.00000 0.13204 0.13379 2.00011 D16 1.03460 -0.00046 0.00000 -0.07491 -0.07162 0.96298 D17 -2.14437 0.00002 0.00000 0.12623 0.12758 -2.01679 D18 -3.11294 -0.00039 0.00000 -0.07256 -0.07599 3.09425 D19 -0.00873 0.00009 0.00000 0.12858 0.12321 0.11448 D20 -1.08713 0.00071 0.00000 0.05725 0.06031 -1.02682 D21 2.01709 0.00118 0.00000 0.25839 0.25951 2.27660 D22 -3.11584 -0.00026 0.00000 -0.16165 -0.16249 3.00486 D23 0.02408 0.00018 0.00000 -0.02807 -0.02918 -0.00510 D24 -0.01290 0.00023 0.00000 0.04562 0.04673 0.03383 D25 3.12702 0.00067 0.00000 0.17920 0.18004 -2.97613 D26 -3.13721 -0.00024 0.00000 -0.18716 -0.18578 2.96019 D27 -0.00538 0.00022 0.00000 -0.05661 -0.05545 -0.06084 D28 0.01107 -0.00028 0.00000 -0.11166 -0.11282 -0.10175 D29 -3.14029 0.00018 0.00000 0.01889 0.01751 -3.12278 Item Value Threshold Converged? Maximum Force 0.003862 0.000450 NO RMS Force 0.001075 0.000300 NO Maximum Displacement 1.563917 0.001800 NO RMS Displacement 0.409514 0.001200 NO Predicted change in Energy=-9.230830D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.194350 3.082473 1.781003 2 1 0 0.646411 2.902136 1.112399 3 1 0 -0.225572 2.214020 2.426282 4 6 0 0.055629 4.212690 2.490441 5 1 0 0.699361 4.875473 1.914601 6 1 0 0.589967 3.901056 3.371094 7 6 0 -1.321387 4.761419 2.880488 8 1 0 -1.983733 4.069467 3.422170 9 6 0 -1.539294 3.545945 1.092595 10 1 0 -2.440378 3.675880 1.613542 11 6 0 -1.474634 3.673230 -0.258285 12 1 0 -2.370192 3.818521 -0.824227 13 1 0 -0.563714 3.528974 -0.828844 14 6 0 -1.766334 5.950705 2.418385 15 1 0 -2.774180 6.267080 2.594815 16 1 0 -1.169717 6.559243 1.763462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089235 0.000000 3 H 1.082391 1.720508 0.000000 4 C 1.357638 1.991375 2.019374 0.000000 5 H 2.007839 2.130820 2.863678 1.088699 0.000000 6 H 1.952850 2.470371 2.098538 1.076189 1.755799 7 C 2.301725 3.233466 2.810045 1.532780 2.242626 8 H 2.620968 3.689899 2.743283 2.246692 3.181415 9 C 1.580375 2.278638 2.297523 2.223129 2.730370 10 H 2.329124 3.221505 2.775418 2.699476 3.374556 11 C 2.479277 2.640491 3.300962 3.191899 3.300467 12 H 3.473223 3.700024 4.211844 4.126379 4.247410 13 H 2.673405 2.371867 3.526938 3.445099 3.306798 14 C 3.332288 4.101306 4.041883 2.519015 2.736709 15 H 4.178460 5.022036 4.790730 3.498461 3.803255 16 H 3.611035 4.134808 4.495742 2.745229 2.520194 6 7 8 9 10 6 H 0.000000 7 C 2.152718 0.000000 8 H 2.579709 1.100418 0.000000 9 C 3.138697 2.172883 2.428687 0.000000 10 H 3.510369 2.008903 1.906455 1.048914 0.000000 11 C 4.181731 3.325588 3.736567 1.358403 2.106278 12 H 5.135180 3.964084 4.271324 2.106869 2.442947 13 H 4.371374 3.981474 4.514389 2.154988 3.083618 14 C 3.265099 1.351265 2.143339 2.755383 2.505382 15 H 4.185471 2.111689 2.477666 3.344575 2.790813 16 H 3.570284 2.122009 3.100471 3.109118 3.154495 11 12 13 14 15 11 C 0.000000 12 H 1.069310 0.000000 13 H 1.084492 1.829542 0.000000 14 C 3.526548 3.927517 4.225586 0.000000 15 H 4.069036 4.224748 4.909667 1.070969 0.000000 16 H 3.536878 3.955860 4.033586 1.074800 1.830522 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.730780 1.175622 -0.145511 2 1 0 -1.427899 1.561517 0.597147 3 1 0 -0.786319 1.877403 -0.967697 4 6 0 0.511951 1.156551 0.400783 5 1 0 0.439031 1.037414 1.480483 6 1 0 0.944481 2.120036 0.193907 7 6 0 1.274468 0.066196 -0.360209 8 1 0 1.304172 0.169302 -1.455383 9 6 0 -0.852064 -0.365479 -0.473968 10 1 0 -0.295243 -0.842148 -1.224274 11 6 0 -1.812130 -1.024319 0.225648 12 1 0 -2.079323 -2.023553 -0.045576 13 1 0 -2.416922 -0.557244 0.995188 14 6 0 1.714165 -1.052414 0.257281 15 1 0 2.134380 -1.861670 -0.304412 16 1 0 1.549982 -1.217999 1.306481 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0656323 3.3006933 2.3263170 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 231.8536168445 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. 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) = -231.583112353 A.U. after 14 cycles Convg = 0.8193D-08 -V/T = 1.9996 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 -0.045502434 -0.089201174 -0.076935437 2 1 -0.016892220 -0.007767280 -0.012939176 3 1 -0.018518972 -0.006071631 -0.005372715 4 6 0.036636501 0.103033028 0.106287018 5 1 -0.014049094 0.013222004 0.009171408 6 1 0.010610548 0.018192240 0.015022665 7 6 0.008707262 0.077066565 0.018234374 8 1 0.015398549 0.016760610 0.001321448 9 6 0.043034539 -0.078664287 -0.123219225 10 1 -0.009415609 -0.016877115 -0.004915221 11 6 -0.012589346 -0.010584963 0.037785166 12 1 -0.001492495 0.011453134 -0.004378050 13 1 -0.006215533 0.000456353 0.007698943 14 6 0.011061758 -0.033356039 0.026438223 15 1 -0.001708135 0.002830433 0.001383091 16 1 0.000934681 -0.000491879 0.004417489 ------------------------------------------------------------------- Cartesian Forces: Max 0.123219225 RMS 0.039700193 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.271908271 RMS 0.054162942 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 -- RFO/linear search Update second derivatives using D2CorX and points 7 6 DE= 1.02D-01 DEPred=-9.23D-02 R=-1.10D+00 Trust test=-1.10D+00 RLast= 9.98D-01 DXMaxT set to 1.20D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00003 0.00249 0.01042 0.01234 0.02249 Eigenvalues --- 0.02688 0.02721 0.02745 0.04277 0.04549 Eigenvalues --- 0.05205 0.05817 0.06464 0.07246 0.08351 Eigenvalues --- 0.11156 0.11967 0.15294 0.15839 0.15995 Eigenvalues --- 0.16001 0.16003 0.16023 0.19817 0.21673 Eigenvalues --- 0.22010 0.27233 0.27837 0.28500 0.37089 Eigenvalues --- 0.37210 0.37218 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37242 0.37347 0.37405 0.53923 Eigenvalues --- 0.65569 0.898091000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.88187642D-03 EMin= 2.82906831D-05 Quartic linear search produced a step of -0.94373. Iteration 1 RMS(Cart)= 0.30162129 RMS(Int)= 0.03155493 Iteration 2 RMS(Cart)= 0.08547004 RMS(Int)= 0.00204760 Iteration 3 RMS(Cart)= 0.00212219 RMS(Int)= 0.00145379 Iteration 4 RMS(Cart)= 0.00000374 RMS(Int)= 0.00145379 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00145379 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05836 -0.00381 -0.00870 0.00020 -0.00849 2.04986 R2 2.04542 0.00220 0.00761 -0.00375 0.00386 2.04929 R3 2.56556 0.27191 0.39020 -0.04145 0.34875 2.91431 R4 2.98648 -0.00106 -0.13404 0.02839 -0.10565 2.88083 R5 2.05734 -0.00511 -0.00839 0.00007 -0.00832 2.04902 R6 2.03370 0.01229 0.01813 -0.00132 0.01681 2.05051 R7 2.89653 0.00477 -0.04754 0.01191 -0.03563 2.86090 R8 2.07949 -0.01916 -0.04233 0.00534 -0.03699 2.04249 R9 2.55352 -0.04171 -0.06678 0.01337 -0.05342 2.50011 R10 1.98216 0.00356 0.04935 -0.00698 0.04237 2.02454 R11 2.56701 -0.04172 -0.07922 0.01513 -0.06409 2.50292 R12 2.02070 0.00512 0.00785 -0.00152 0.00633 2.02703 R13 2.04939 -0.00933 -0.01706 0.00194 -0.01512 2.03427 R14 2.02384 0.00267 0.00477 -0.00096 0.00381 2.02764 R15 2.03108 -0.00245 0.00028 -0.00081 -0.00054 2.03054 A1 1.82902 0.03759 0.02933 -0.00612 0.02653 1.85555 A2 1.89279 -0.05987 0.00325 -0.00829 -0.00489 1.88790 A3 2.02424 -0.07874 -0.11834 -0.00237 -0.11536 1.90888 A4 1.94092 -0.06079 -0.03478 0.00548 -0.03373 1.90718 A5 2.06059 -0.05885 -0.15014 0.03380 -0.11552 1.94506 A6 1.71144 0.21827 0.27061 -0.02564 0.24427 1.95571 A7 1.91695 -0.04587 -0.01592 0.00499 -0.01262 1.90433 A8 1.85247 -0.03201 0.04233 -0.01469 0.02966 1.88213 A9 1.83961 0.17249 0.14847 -0.00528 0.14395 1.98355 A10 1.89181 0.02004 -0.02691 0.00253 -0.02409 1.86772 A11 2.03516 -0.05465 -0.12028 0.02292 -0.09808 1.93708 A12 1.91929 -0.05750 -0.02396 -0.01407 -0.03470 1.88459 A13 2.02739 -0.00727 -0.00838 0.00393 -0.00612 2.02126 A14 2.12219 0.01601 0.05586 -0.00812 0.04606 2.16826 A15 2.12184 -0.00687 -0.03693 0.00894 -0.02968 2.09216 A16 2.15445 -0.00685 -0.12909 0.02397 -0.10567 2.04878 A17 2.00441 0.02250 0.16844 -0.02840 0.13949 2.14390 A18 2.12138 -0.01573 -0.03660 0.00619 -0.03096 2.09042 A19 2.09346 0.00692 0.03553 -0.00645 0.02927 2.12273 A20 2.15401 -0.00641 -0.02229 -0.00047 -0.02258 2.13144 A21 2.02984 0.00039 -0.00774 0.00672 -0.00083 2.02902 A22 2.11010 0.00284 0.01921 -0.00500 0.01449 2.12459 A23 2.12224 -0.00231 0.00821 -0.00393 0.00457 2.12681 A24 2.04373 -0.00001 -0.02071 0.00844 -0.01198 2.03175 D1 0.48925 0.00430 -0.12415 0.21669 0.09124 0.58050 D2 -1.55230 0.02167 -0.10717 0.21928 0.10998 -1.44232 D3 2.69506 0.02178 -0.18646 0.24436 0.05729 2.75235 D4 2.49151 -0.01842 -0.10616 0.20749 0.10203 2.59354 D5 0.44996 -0.00105 -0.08918 0.21009 0.12077 0.57073 D6 -1.58587 -0.00094 -0.16847 0.23516 0.06808 -1.51779 D7 -1.62096 0.01061 -0.13931 0.23450 0.09594 -1.52502 D8 2.62067 0.02798 -0.12232 0.23709 0.11468 2.73535 D9 0.58484 0.02809 -0.20161 0.26217 0.06199 0.64683 D10 3.05110 -0.04388 -0.16468 -0.05193 -0.21897 2.83212 D11 -0.00915 -0.04205 -0.23535 -0.07638 -0.31410 -0.32325 D12 0.85946 0.03654 -0.00398 -0.07352 -0.07390 0.78556 D13 -2.20078 0.03837 -0.07465 -0.09797 -0.16903 -2.36981 D14 -1.22284 -0.01270 -0.05559 -0.07810 -0.13492 -1.35775 D15 2.00011 -0.01087 -0.12626 -0.10256 -0.23005 1.77006 D16 0.96298 -0.00086 0.06759 -0.06597 0.00070 0.96368 D17 -2.01679 -0.01281 -0.12040 -0.09929 -0.22044 -2.23723 D18 3.09425 0.03691 0.07172 -0.04891 0.02352 3.11777 D19 0.11448 0.02496 -0.11628 -0.08224 -0.19763 -0.08314 D20 -1.02682 -0.02684 -0.05691 -0.03965 -0.09662 -1.12344 D21 2.27660 -0.03879 -0.24491 -0.07298 -0.31777 1.95883 D22 3.00486 0.00804 0.15334 0.02653 0.17996 -3.09837 D23 -0.00510 0.00320 0.02754 0.03040 0.05802 0.05292 D24 0.03383 -0.00468 -0.04410 -0.00802 -0.05220 -0.01837 D25 -2.97613 -0.00952 -0.16991 -0.00415 -0.17414 3.13292 D26 2.96019 0.00872 0.17533 0.02733 0.20265 -3.12034 D27 -0.06084 -0.00056 0.05233 0.02896 0.08128 0.02045 D28 -0.10175 0.01010 0.10647 0.00243 0.10890 0.00715 D29 -3.12278 0.00082 -0.01652 0.00405 -0.01246 -3.13524 Item Value Threshold Converged? Maximum Force 0.271908 0.000450 NO RMS Force 0.054163 0.000300 NO Maximum Displacement 1.297313 0.001800 NO RMS Displacement 0.375736 0.001200 NO Predicted change in Energy=-3.001707D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.276634 3.035026 1.691113 2 1 0 0.603833 2.866899 1.080234 3 1 0 -0.339146 2.194385 2.373329 4 6 0 -0.061279 4.331082 2.498705 5 1 0 0.527532 5.023815 1.907845 6 1 0 0.527020 4.082272 3.375863 7 6 0 -1.348535 4.975868 2.966880 8 1 0 -2.007822 4.344416 3.545522 9 6 0 -1.506369 3.117312 0.793901 10 1 0 -2.463852 2.989372 1.257175 11 6 0 -1.431511 3.351964 -0.507485 12 1 0 -2.310920 3.424938 -1.117331 13 1 0 -0.489675 3.480711 -1.012656 14 6 0 -1.661090 6.245546 2.765505 15 1 0 -2.568282 6.671077 3.149195 16 1 0 -1.025388 6.903630 2.202126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084740 0.000000 3 H 1.084436 1.735966 0.000000 4 C 1.542188 2.144357 2.158333 0.000000 5 H 2.156140 2.311504 2.995577 1.084294 0.000000 6 H 2.140319 2.598643 2.306390 1.085084 1.744013 7 C 2.558011 3.437866 3.017916 1.513923 2.154874 8 H 2.854882 3.883484 2.963301 2.210211 3.093799 9 C 1.524470 2.144212 2.169976 2.543203 3.002062 10 H 2.230316 3.075223 2.528275 3.018930 3.675691 11 C 2.503602 2.626550 3.291251 3.445778 3.530829 12 H 3.489657 3.692761 4.193668 4.354043 4.445774 13 H 2.748525 2.439818 3.625215 3.638174 3.456183 14 C 3.657660 4.402871 4.279397 2.509133 2.649202 15 H 4.538559 5.367931 5.060808 3.490526 3.720011 16 H 3.973395 4.495354 4.762061 2.763236 2.455986 6 7 8 9 10 6 H 0.000000 7 C 2.117425 0.000000 8 H 2.554003 1.080842 0.000000 9 C 3.425252 2.863735 3.054286 0.000000 10 H 3.824733 2.848366 2.698266 1.071338 0.000000 11 C 4.410168 3.836034 4.212359 1.324488 2.076350 12 H 5.354884 4.473516 4.762300 2.096364 2.418964 13 H 4.544738 4.337031 4.881367 2.104607 3.048101 14 C 3.136896 1.322999 2.083973 3.700947 3.677249 15 H 4.041557 2.096367 2.425807 4.393667 4.140724 16 H 3.427491 2.098938 3.052780 4.068248 4.275924 11 12 13 14 15 11 C 0.000000 12 H 1.072659 0.000000 13 H 1.076488 1.825103 0.000000 14 C 4.374699 4.842987 4.826077 0.000000 15 H 5.067550 5.367205 5.640925 1.072983 0.000000 16 H 4.485672 4.977216 4.726328 1.074517 1.825251 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.806398 1.103131 0.097627 2 1 0 1.400672 1.516717 -0.710114 3 1 0 0.872089 1.810285 0.917152 4 6 0 -0.657127 1.011983 -0.380003 5 1 0 -0.670979 0.799922 -1.443268 6 1 0 -1.112236 1.987706 -0.244919 7 6 0 -1.483868 0.000725 0.385386 8 1 0 -1.505057 0.125942 1.458741 9 6 0 1.366090 -0.259265 0.490860 10 1 0 1.078041 -0.653825 1.444335 11 6 0 2.166263 -0.961585 -0.297010 12 1 0 2.533593 -1.927250 -0.008641 13 1 0 2.483996 -0.599221 -1.259593 14 6 0 -2.206895 -0.951307 -0.181352 15 1 0 -2.809478 -1.623261 0.398875 16 1 0 -2.215802 -1.099111 -1.245617 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7843119 2.2058996 1.8154109 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 219.0533272172 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. 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) = -231.686607257 A.U. after 13 cycles Convg = 0.5573D-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 -0.004445249 -0.004384554 -0.006689405 2 1 -0.001041850 -0.000748182 -0.000657566 3 1 -0.005401903 -0.000770523 -0.000538699 4 6 0.000380584 0.004342575 0.005696344 5 1 -0.004340785 0.002436973 0.000021577 6 1 0.002438834 0.000862832 0.001040065 7 6 0.002136849 0.009525766 0.002332383 8 1 0.001434983 0.001610871 -0.002247966 9 6 0.012920715 -0.000565659 -0.012437869 10 1 -0.001223557 0.000540030 0.002013966 11 6 -0.001545634 -0.002507296 0.009727225 12 1 -0.000465074 0.000232620 -0.000490809 13 1 -0.001051793 -0.000386362 0.001325792 14 6 0.000474943 -0.009842375 0.000685316 15 1 -0.000376594 0.000119068 -0.000084130 16 1 0.000105531 -0.000465784 0.000303776 ------------------------------------------------------------------- Cartesian Forces: Max 0.012920715 RMS 0.004190803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.011590816 RMS 0.002895003 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 8 DE= -1.91D-03 DEPred=-3.00D-02 R= 6.37D-02 Trust test= 6.37D-02 RLast= 7.69D-01 DXMaxT set to 6.00D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00006 0.00249 0.00391 0.01272 0.01701 Eigenvalues --- 0.02680 0.02697 0.02714 0.03171 0.03888 Eigenvalues --- 0.04138 0.05343 0.06011 0.09240 0.10200 Eigenvalues --- 0.12809 0.12978 0.15614 0.15970 0.15999 Eigenvalues --- 0.16004 0.16028 0.16240 0.21387 0.21956 Eigenvalues --- 0.22528 0.27873 0.28350 0.32544 0.37088 Eigenvalues --- 0.37208 0.37229 0.37230 0.37230 0.37230 Eigenvalues --- 0.37233 0.37249 0.37384 0.38980 0.53949 Eigenvalues --- 0.69228 1.060761000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.41864471D-03 EMin= 5.81491497D-05 Quartic linear search produced a step of 0.16088. Iteration 1 RMS(Cart)= 0.11264885 RMS(Int)= 0.00591128 Iteration 2 RMS(Cart)= 0.00958595 RMS(Int)= 0.00010137 Iteration 3 RMS(Cart)= 0.00003658 RMS(Int)= 0.00009666 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009666 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04986 -0.00036 0.00012 0.00030 0.00042 2.05028 R2 2.04929 0.00057 -0.00068 -0.00025 -0.00093 2.04836 R3 2.91431 0.01159 -0.01041 -0.01037 -0.02078 2.89353 R4 2.88083 -0.00719 0.00585 -0.00924 -0.00339 2.87744 R5 2.04902 -0.00081 0.00009 -0.00063 -0.00053 2.04849 R6 2.05051 0.00197 -0.00039 0.00309 0.00270 2.05321 R7 2.86090 -0.00250 0.00237 -0.00467 -0.00230 2.85860 R8 2.04249 -0.00302 0.00126 -0.00173 -0.00046 2.04203 R9 2.50011 -0.00996 0.00279 -0.00528 -0.00249 2.49761 R10 2.02454 0.00190 -0.00160 0.00058 -0.00102 2.02352 R11 2.50292 -0.01102 0.00319 -0.00584 -0.00265 2.50027 R12 2.02703 0.00068 -0.00032 0.00065 0.00034 2.02737 R13 2.03427 -0.00159 0.00048 -0.00128 -0.00080 2.03347 R14 2.02764 0.00034 -0.00020 0.00030 0.00010 2.02775 R15 2.03054 -0.00038 -0.00013 -0.00046 -0.00060 2.02995 A1 1.85555 0.00156 -0.00073 0.01291 0.01199 1.86754 A2 1.88790 0.00045 -0.00134 0.01729 0.01583 1.90373 A3 1.90888 -0.00323 0.00162 -0.00097 0.00066 1.90954 A4 1.90718 -0.00042 0.00050 0.00553 0.00585 1.91304 A5 1.94506 -0.00332 0.00701 -0.01068 -0.00376 1.94130 A6 1.95571 0.00487 -0.00683 -0.02140 -0.02830 1.92742 A7 1.90433 0.00092 0.00068 0.00630 0.00681 1.91114 A8 1.88213 0.00075 -0.00244 0.01227 0.00975 1.89188 A9 1.98355 0.00138 -0.00215 -0.01692 -0.01914 1.96442 A10 1.86772 0.00038 0.00071 0.00808 0.00872 1.87645 A11 1.93708 -0.00249 0.00473 -0.01227 -0.00757 1.92951 A12 1.88459 -0.00092 -0.00150 0.00474 0.00326 1.88785 A13 2.02126 -0.00097 0.00044 -0.00467 -0.00425 2.01702 A14 2.16826 0.00215 -0.00211 0.00509 0.00296 2.17121 A15 2.09216 -0.00112 0.00152 -0.00060 0.00090 2.09306 A16 2.04878 -0.00308 0.00501 -0.00638 -0.00176 2.04702 A17 2.14390 0.00377 -0.00627 0.00308 -0.00358 2.14033 A18 2.09042 -0.00070 0.00126 0.00274 0.00361 2.09403 A19 2.12273 0.00070 -0.00135 0.00187 0.00050 2.12323 A20 2.13144 -0.00105 0.00017 -0.00284 -0.00269 2.12874 A21 2.02902 0.00036 0.00119 0.00095 0.00212 2.03113 A22 2.12459 0.00032 -0.00094 0.00069 -0.00027 2.12432 A23 2.12681 -0.00054 -0.00067 -0.00160 -0.00228 2.12453 A24 2.03175 0.00022 0.00160 0.00099 0.00258 2.03433 D1 0.58050 0.00169 0.03584 0.16394 0.19976 0.78026 D2 -1.44232 0.00035 0.03596 0.14444 0.18031 -1.26201 D3 2.75235 0.00013 0.04100 0.14054 0.18147 2.93382 D4 2.59354 0.00356 0.03451 0.19153 0.22612 2.81966 D5 0.57073 0.00223 0.03463 0.17203 0.20667 0.77740 D6 -1.51779 0.00200 0.03967 0.16813 0.20783 -1.30996 D7 -1.52502 0.00239 0.03918 0.16695 0.20619 -1.31882 D8 2.73535 0.00105 0.03930 0.14745 0.18674 2.92209 D9 0.64683 0.00083 0.04434 0.14355 0.18791 0.83474 D10 2.83212 -0.00061 -0.00715 -0.01586 -0.02306 2.80906 D11 -0.32325 -0.00073 -0.01041 -0.06361 -0.07400 -0.39725 D12 0.78556 0.00146 -0.01121 -0.02475 -0.03597 0.74959 D13 -2.36981 0.00134 -0.01447 -0.07249 -0.08691 -2.45672 D14 -1.35775 0.00090 -0.01223 -0.00851 -0.02078 -1.37853 D15 1.77006 0.00078 -0.01549 -0.05626 -0.07172 1.69834 D16 0.96368 0.00005 -0.01141 -0.03954 -0.05100 0.91268 D17 -2.23723 0.00107 -0.01494 -0.04319 -0.05816 -2.29539 D18 3.11777 0.00036 -0.00844 -0.05341 -0.06179 3.05598 D19 -0.08314 0.00138 -0.01197 -0.05706 -0.06895 -0.15210 D20 -1.12344 -0.00113 -0.00584 -0.04769 -0.05357 -1.17701 D21 1.95883 -0.00011 -0.00937 -0.05134 -0.06073 1.89810 D22 -3.09837 -0.00072 0.00281 0.00554 0.00836 -3.09002 D23 0.05292 -0.00070 0.00464 -0.00445 0.00020 0.05312 D24 -0.01837 0.00034 -0.00088 0.00163 0.00074 -0.01763 D25 3.13292 0.00037 0.00095 -0.00835 -0.00741 3.12551 D26 -3.12034 0.00021 0.00271 0.05348 0.05622 -3.06412 D27 0.02045 0.00016 0.00416 0.03908 0.04327 0.06372 D28 0.00715 0.00007 -0.00063 0.00457 0.00391 0.01106 D29 -3.13524 0.00002 0.00081 -0.00982 -0.00904 3.13890 Item Value Threshold Converged? Maximum Force 0.011591 0.000450 NO RMS Force 0.002895 0.000300 NO Maximum Displacement 0.329274 0.001800 NO RMS Displacement 0.115478 0.001200 NO Predicted change in Energy=-1.656271D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.320205 3.015046 1.723216 2 1 0 0.564076 2.732636 1.161579 3 1 0 -0.485739 2.241223 2.463982 4 6 0 -0.061812 4.351260 2.424867 5 1 0 0.415079 5.036686 1.733600 6 1 0 0.630066 4.179807 3.244880 7 6 0 -1.323921 4.962051 2.992583 8 1 0 -1.909551 4.314797 3.629601 9 6 0 -1.505644 3.133111 0.774881 10 1 0 -2.485004 3.094917 1.206169 11 6 0 -1.362598 3.349147 -0.522587 12 1 0 -2.208633 3.499433 -1.164940 13 1 0 -0.393976 3.396200 -0.988929 14 6 0 -1.690385 6.219407 2.814831 15 1 0 -2.572051 6.620642 3.276439 16 1 0 -1.121817 6.891949 2.199749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084963 0.000000 3 H 1.083946 1.743517 0.000000 4 C 1.531192 2.146527 2.152557 0.000000 5 H 2.151227 2.378666 3.026474 1.084012 0.000000 6 H 2.138959 2.537479 2.369162 1.086514 1.750550 7 C 2.531712 3.447811 2.895665 1.512708 2.148192 8 H 2.801728 3.835778 2.772295 2.206094 3.085425 9 C 1.522676 2.143282 2.165349 2.508184 2.869132 10 H 2.227122 3.070851 2.511564 2.989227 3.529750 11 C 2.498367 2.632218 3.303933 3.373983 3.331412 12 H 3.484571 3.699809 4.209577 4.268625 4.201017 13 H 2.739790 2.445990 3.642114 3.560404 3.279929 14 C 3.651979 4.469162 4.171357 2.508843 2.645915 15 H 4.525885 5.424437 4.918546 3.489494 3.716479 16 H 3.987486 4.606508 4.701454 2.762135 2.453843 6 7 8 9 10 6 H 0.000000 7 C 2.119817 0.000000 8 H 2.572136 1.080598 0.000000 9 C 3.428953 2.880320 3.115919 0.000000 10 H 3.877756 2.832944 2.773495 1.070801 0.000000 11 C 4.342178 3.867735 4.297942 1.323087 2.076783 12 H 5.288443 4.495215 4.872566 2.095541 2.421193 13 H 4.425815 4.378256 4.946879 2.101439 3.046576 14 C 3.119199 1.321679 2.083129 3.704153 3.603006 15 H 4.026441 2.095072 2.424985 4.422430 4.089539 16 H 3.393686 2.096173 3.050691 4.038122 4.154868 11 12 13 14 15 11 C 0.000000 12 H 1.072837 0.000000 13 H 1.076065 1.826093 0.000000 14 C 4.414091 4.848239 4.911188 0.000000 15 H 5.157331 5.440576 5.773595 1.073036 0.000000 16 H 4.474431 4.900149 4.787241 1.074201 1.826486 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.795661 1.092790 0.151171 2 1 0 1.448400 1.574110 -0.569528 3 1 0 0.755424 1.736904 1.022054 4 6 0 -0.604596 0.958207 -0.453574 5 1 0 -0.525192 0.602483 -1.474475 6 1 0 -1.060577 1.943897 -0.485335 7 6 0 -1.501835 0.049416 0.357195 8 1 0 -1.572405 0.282162 1.410068 9 6 0 1.355986 -0.278167 0.504803 10 1 0 1.009272 -0.731356 1.410906 11 6 0 2.180875 -0.938780 -0.291254 12 1 0 2.511052 -1.932959 -0.059802 13 1 0 2.547069 -0.515234 -1.210181 14 6 0 -2.231014 -0.928130 -0.152255 15 1 0 -2.888968 -1.517504 0.456959 16 1 0 -2.194540 -1.174518 -1.197181 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9559751 2.1851930 1.8244719 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 219.6360444601 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. 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) = -231.688558754 A.U. after 11 cycles Convg = 0.8347D-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 -0.005812155 -0.007386072 -0.009017330 2 1 -0.000512711 -0.000346241 0.000263492 3 1 -0.003366723 -0.000618367 0.000218129 4 6 0.001046414 0.006583307 0.007030120 5 1 -0.002661796 0.001014869 -0.000001019 6 1 0.001881064 0.000747668 0.000228978 7 6 0.002129960 0.008993395 0.004159080 8 1 0.000685272 0.001441742 -0.002183091 9 6 0.012030660 0.000823331 -0.010910625 10 1 -0.001733332 0.000119744 0.001686544 11 6 -0.002595924 -0.001896737 0.008174501 12 1 -0.000240649 -0.001105919 -0.000814691 13 1 -0.000861721 0.000030892 0.000800643 14 6 0.000557641 -0.008516609 0.000771835 15 1 -0.000437641 0.000197647 -0.000389283 16 1 -0.000108358 -0.000082649 -0.000017283 ------------------------------------------------------------------- Cartesian Forces: Max 0.012030660 RMS 0.004139910 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.013978351 RMS 0.002840658 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -1.95D-03 DEPred=-1.66D-03 R= 1.18D+00 SS= 1.41D+00 RLast= 6.36D-01 DXNew= 1.0091D+00 1.9076D+00 Trust test= 1.18D+00 RLast= 6.36D-01 DXMaxT set to 1.01D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00013 0.00204 0.00255 0.01342 0.01688 Eigenvalues --- 0.02685 0.02695 0.02715 0.03429 0.03904 Eigenvalues --- 0.04123 0.05364 0.05761 0.09011 0.10190 Eigenvalues --- 0.12647 0.12861 0.15610 0.15847 0.15997 Eigenvalues --- 0.16002 0.16008 0.16074 0.19967 0.21878 Eigenvalues --- 0.22065 0.27326 0.28143 0.28486 0.36814 Eigenvalues --- 0.37193 0.37229 0.37230 0.37230 0.37230 Eigenvalues --- 0.37239 0.37248 0.37351 0.37423 0.53903 Eigenvalues --- 0.64947 0.889421000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.11294175D-03 EMin= 1.34373751D-04 Quartic linear search produced a step of 0.68485. Iteration 1 RMS(Cart)= 0.17223253 RMS(Int)= 0.01463398 Iteration 2 RMS(Cart)= 0.01984094 RMS(Int)= 0.00030905 Iteration 3 RMS(Cart)= 0.00026761 RMS(Int)= 0.00026179 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00026179 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05028 -0.00046 0.00029 -0.00366 -0.00337 2.04691 R2 2.04836 0.00110 -0.00063 -0.00006 -0.00069 2.04767 R3 2.89353 0.01398 -0.01423 0.03478 0.02055 2.91408 R4 2.87744 -0.00463 -0.00232 -0.01408 -0.01641 2.86104 R5 2.04849 -0.00053 -0.00037 -0.00422 -0.00458 2.04390 R6 2.05321 0.00125 0.00185 0.00308 0.00493 2.05815 R7 2.85860 -0.00066 -0.00157 0.00412 0.00254 2.86115 R8 2.04203 -0.00252 -0.00032 -0.00934 -0.00966 2.03238 R9 2.49761 -0.00805 -0.00171 -0.00853 -0.01024 2.48738 R10 2.02352 0.00226 -0.00070 0.00727 0.00657 2.03009 R11 2.50027 -0.00889 -0.00181 -0.01096 -0.01277 2.48750 R12 2.02737 0.00052 0.00023 0.00148 0.00171 2.02908 R13 2.03347 -0.00112 -0.00055 -0.00435 -0.00490 2.02857 R14 2.02775 0.00027 0.00007 0.00049 0.00056 2.02830 R15 2.02995 -0.00010 -0.00041 -0.00084 -0.00125 2.02869 A1 1.86754 0.00152 0.00821 0.02344 0.03127 1.89881 A2 1.90373 -0.00098 0.01084 0.02366 0.03433 1.93807 A3 1.90954 -0.00330 0.00045 -0.01346 -0.01266 1.89689 A4 1.91304 -0.00202 0.00401 -0.01107 -0.00801 1.90503 A5 1.94130 -0.00286 -0.00258 -0.02279 -0.02585 1.91546 A6 1.92742 0.00743 -0.01938 0.00174 -0.01791 1.90950 A7 1.91114 -0.00087 0.00466 -0.00293 0.00076 1.91190 A8 1.89188 0.00010 0.00668 0.02356 0.03017 1.92205 A9 1.96442 0.00341 -0.01310 -0.01398 -0.02734 1.93708 A10 1.87645 0.00049 0.00597 0.01257 0.01828 1.89473 A11 1.92951 -0.00163 -0.00518 -0.01855 -0.02412 1.90539 A12 1.88785 -0.00159 0.00223 0.00157 0.00420 1.89204 A13 2.01702 -0.00072 -0.00291 -0.00217 -0.00549 2.01153 A14 2.17121 0.00208 0.00202 0.00948 0.01110 2.18231 A15 2.09306 -0.00128 0.00062 -0.00400 -0.00379 2.08927 A16 2.04702 -0.00297 -0.00121 -0.01832 -0.01978 2.02724 A17 2.14033 0.00435 -0.00245 0.01777 0.01507 2.15540 A18 2.09403 -0.00133 0.00247 0.00259 0.00480 2.09882 A19 2.12323 0.00073 0.00034 0.00427 0.00458 2.12781 A20 2.12874 -0.00070 -0.00184 -0.00902 -0.01089 2.11785 A21 2.03113 -0.00003 0.00145 0.00497 0.00639 2.03752 A22 2.12432 0.00035 -0.00018 0.00039 0.00019 2.12452 A23 2.12453 -0.00017 -0.00156 -0.00421 -0.00578 2.11874 A24 2.03433 -0.00018 0.00177 0.00382 0.00558 2.03991 D1 0.78026 0.00144 0.13681 0.06574 0.20242 0.98267 D2 -1.26201 0.00128 0.12348 0.03896 0.16202 -1.09999 D3 2.93382 0.00109 0.12428 0.02995 0.15412 3.08794 D4 2.81966 0.00156 0.15486 0.10125 0.25627 3.07593 D5 0.77740 0.00139 0.14154 0.07447 0.21587 0.99327 D6 -1.30996 0.00120 0.14233 0.06546 0.20796 -1.10199 D7 -1.31882 0.00155 0.14121 0.06629 0.20775 -1.11107 D8 2.92209 0.00138 0.12789 0.03951 0.16736 3.08945 D9 0.83474 0.00119 0.12869 0.03049 0.15945 0.99419 D10 2.80906 -0.00101 -0.01579 0.17006 0.15417 2.96323 D11 -0.39725 0.00000 -0.05068 0.20655 0.15580 -0.24145 D12 0.74959 0.00093 -0.02463 0.16344 0.13907 0.88866 D13 -2.45672 0.00193 -0.05952 0.19992 0.14070 -2.31603 D14 -1.37853 0.00031 -0.01423 0.19184 0.17740 -1.20113 D15 1.69834 0.00132 -0.04912 0.22832 0.17903 1.87737 D16 0.91268 0.00011 -0.03493 0.13158 0.09638 1.00906 D17 -2.29539 0.00138 -0.03983 0.18927 0.14915 -2.14624 D18 3.05598 0.00022 -0.04232 0.10416 0.06219 3.11817 D19 -0.15210 0.00149 -0.04722 0.16184 0.11497 -0.03713 D20 -1.17701 -0.00106 -0.03669 0.10980 0.07304 -1.10397 D21 1.89810 0.00021 -0.04159 0.16749 0.12582 2.02392 D22 -3.09002 -0.00110 0.00572 -0.03816 -0.03244 -3.12246 D23 0.05312 -0.00059 0.00014 -0.04060 -0.04046 0.01266 D24 -0.01763 0.00025 0.00051 0.02198 0.02249 0.00486 D25 3.12551 0.00076 -0.00508 0.01954 0.01447 3.13998 D26 -3.06412 -0.00156 0.03850 -0.02996 0.00857 -3.05556 D27 0.06372 -0.00061 0.02963 -0.01084 0.01881 0.08253 D28 0.01106 -0.00058 0.00268 0.00675 0.00941 0.02047 D29 3.13890 0.00037 -0.00619 0.02587 0.01965 -3.12463 Item Value Threshold Converged? Maximum Force 0.013978 0.000450 NO RMS Force 0.002841 0.000300 NO Maximum Displacement 0.741925 0.001800 NO RMS Displacement 0.177821 0.001200 NO Predicted change in Energy=-2.817841D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.360289 3.047753 1.714144 2 1 0 0.502926 2.664259 1.183986 3 1 0 -0.667385 2.318760 2.454688 4 6 0 -0.030204 4.378190 2.420509 5 1 0 0.340342 5.090417 1.695760 6 1 0 0.738280 4.220748 3.176044 7 6 0 -1.256818 4.951122 3.098393 8 1 0 -1.720559 4.309454 3.826322 9 6 0 -1.480440 3.270306 0.720207 10 1 0 -2.446658 3.487527 1.136512 11 6 0 -1.303558 3.277017 -0.584166 12 1 0 -2.100295 3.514050 -1.263832 13 1 0 -0.349544 3.047453 -1.019487 14 6 0 -1.758517 6.146095 2.868425 15 1 0 -2.622782 6.505972 3.393376 16 1 0 -1.316616 6.809190 2.149040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083178 0.000000 3 H 1.083579 1.761727 0.000000 4 C 1.542067 2.179628 2.156020 0.000000 5 H 2.159560 2.484872 3.045253 1.081587 0.000000 6 H 2.172539 2.538965 2.472612 1.089124 1.762362 7 C 2.518476 3.462859 2.773287 1.514054 2.130188 8 H 2.811321 3.825245 2.636934 2.199622 3.065373 9 C 1.513995 2.125118 2.138907 2.494317 2.753135 10 H 2.209072 3.062691 2.503881 2.877704 3.263339 11 C 2.494905 2.601004 3.249247 3.444138 3.344980 12 H 3.480430 3.672971 4.160449 4.313511 4.147388 13 H 2.733652 2.393498 3.563973 3.702216 3.467306 14 C 3.589865 4.480474 4.001280 2.512605 2.625797 15 H 4.460715 5.423118 4.715661 3.492189 3.696728 16 H 3.905394 4.628446 4.547404 2.763749 2.430052 6 7 8 9 10 6 H 0.000000 7 C 2.126004 0.000000 8 H 2.544921 1.075488 0.000000 9 C 3.443428 2.920773 3.284119 0.000000 10 H 3.852420 2.721545 2.904800 1.074278 0.000000 11 C 4.381657 4.045498 4.548871 1.316329 2.076470 12 H 5.316901 4.669650 5.165901 2.092855 2.425350 13 H 4.490263 4.626449 5.191743 2.086893 3.039718 14 C 3.167900 1.316263 2.071776 3.600323 3.246697 15 H 4.070162 2.090558 2.413739 4.349748 3.772991 16 H 3.460834 2.087406 3.037289 3.819960 3.651801 11 12 13 14 15 11 C 0.000000 12 H 1.073740 0.000000 13 H 1.073474 1.828263 0.000000 14 C 4.512093 4.911214 5.167460 0.000000 15 H 5.290307 5.560052 6.049985 1.073331 0.000000 16 H 4.466188 4.808305 5.012529 1.073539 1.829312 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.746888 1.054296 -0.222564 2 1 0 -1.453169 1.622037 0.370827 3 1 0 -0.616285 1.549043 -1.177714 4 6 0 0.618751 0.955350 0.486810 5 1 0 0.485751 0.522405 1.469001 6 1 0 1.054358 1.946996 0.601161 7 6 0 1.581772 0.098891 -0.307814 8 1 0 1.767700 0.430342 -1.313918 9 6 0 -1.303310 -0.337011 -0.438987 10 1 0 -0.783561 -0.949117 -1.152611 11 6 0 -2.317695 -0.827673 0.241452 12 1 0 -2.642617 -1.844104 0.122235 13 1 0 -2.859162 -0.227139 0.947511 14 6 0 2.191027 -0.975063 0.148233 15 1 0 2.878426 -1.534111 -0.457562 16 1 0 2.026618 -1.329088 1.148294 --------------------------------------------------------------------- Rotational constants (GHZ): 6.2602913 2.1356852 1.7891037 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 219.7454088140 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. 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) = -231.690871453 A.U. after 13 cycles Convg = 0.5336D-08 -V/T = 2.0016 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 -0.007218966 -0.001521631 -0.005800103 2 1 0.002301711 0.000189802 0.003228853 3 1 0.001076264 -0.001944453 0.001162586 4 6 -0.001765005 0.004806736 0.005604414 5 1 0.001789608 -0.000136355 -0.001089412 6 1 0.000168039 -0.000991562 -0.002659442 7 6 0.002570919 0.001707369 0.002231799 8 1 -0.000711727 -0.000866236 0.001188385 9 6 0.002320447 -0.000563684 -0.002244774 10 1 0.000364128 0.000704490 -0.000542890 11 6 -0.002069274 -0.000439426 0.001039122 12 1 0.000044799 -0.002047113 -0.000273892 13 1 0.000856246 0.001350302 -0.001504383 14 6 0.001055583 -0.001663609 0.000573335 15 1 -0.000195166 0.000378746 -0.000628711 16 1 -0.000587607 0.001036625 -0.000284886 ------------------------------------------------------------------- Cartesian Forces: Max 0.007218966 RMS 0.002189045 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.008730601 RMS 0.002051857 Search for a local minimum. Step number 10 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -2.31D-03 DEPred=-2.82D-03 R= 8.21D-01 SS= 1.41D+00 RLast= 7.59D-01 DXNew= 1.6971D+00 2.2770D+00 Trust test= 8.21D-01 RLast= 7.59D-01 DXMaxT set to 1.70D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00018 0.00229 0.00261 0.01352 0.01695 Eigenvalues --- 0.02672 0.02710 0.02726 0.03205 0.04237 Eigenvalues --- 0.04336 0.05345 0.06279 0.08839 0.10922 Eigenvalues --- 0.12479 0.12640 0.14967 0.15871 0.16000 Eigenvalues --- 0.16003 0.16061 0.16225 0.17937 0.21735 Eigenvalues --- 0.22133 0.27528 0.28117 0.28537 0.36941 Eigenvalues --- 0.37152 0.37229 0.37230 0.37230 0.37231 Eigenvalues --- 0.37235 0.37260 0.37376 0.37882 0.53894 Eigenvalues --- 0.64268 0.799561000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.54401904D-03 EMin= 1.80428608D-04 Quartic linear search produced a step of 0.16245. Iteration 1 RMS(Cart)= 0.09903613 RMS(Int)= 0.00287779 Iteration 2 RMS(Cart)= 0.00551200 RMS(Int)= 0.00004976 Iteration 3 RMS(Cart)= 0.00001472 RMS(Int)= 0.00004923 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004923 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04691 0.00019 -0.00055 0.00019 -0.00036 2.04655 R2 2.04767 0.00180 -0.00011 0.00455 0.00443 2.05210 R3 2.91408 0.00644 0.00334 -0.00471 -0.00138 2.91271 R4 2.86104 0.00105 -0.00267 -0.00382 -0.00648 2.85455 R5 2.04390 0.00125 -0.00074 0.00279 0.00204 2.04595 R6 2.05815 -0.00158 0.00080 -0.00365 -0.00285 2.05529 R7 2.86115 -0.00012 0.00041 -0.00350 -0.00309 2.85806 R8 2.03238 0.00163 -0.00157 0.00396 0.00239 2.03477 R9 2.48738 -0.00027 -0.00166 -0.00106 -0.00273 2.48465 R10 2.03009 -0.00040 0.00107 0.00079 0.00185 2.03194 R11 2.48750 0.00057 -0.00207 0.00003 -0.00205 2.48546 R12 2.02908 -0.00031 0.00028 -0.00085 -0.00058 2.02850 R13 2.02857 0.00108 -0.00080 0.00242 0.00163 2.03020 R14 2.02830 -0.00002 0.00009 -0.00017 -0.00008 2.02822 R15 2.02869 0.00059 -0.00020 0.00143 0.00123 2.02992 A1 1.89881 0.00041 0.00508 -0.00970 -0.00478 1.89404 A2 1.93807 -0.00470 0.00558 -0.01922 -0.01366 1.92441 A3 1.89689 -0.00107 -0.00206 0.01467 0.01264 1.90952 A4 1.90503 -0.00202 -0.00130 0.00084 -0.00060 1.90443 A5 1.91546 -0.00140 -0.00420 0.01248 0.00820 1.92365 A6 1.90950 0.00873 -0.00291 0.00123 -0.00171 1.90779 A7 1.91190 -0.00218 0.00012 -0.00228 -0.00224 1.90966 A8 1.92205 -0.00307 0.00490 -0.01538 -0.01050 1.91156 A9 1.93708 0.00602 -0.00444 -0.00784 -0.01232 1.92476 A10 1.89473 0.00047 0.00297 -0.00269 0.00012 1.89485 A11 1.90539 0.00007 -0.00392 0.02324 0.01924 1.92462 A12 1.89204 -0.00138 0.00068 0.00543 0.00602 1.89806 A13 2.01153 0.00015 -0.00089 -0.00009 -0.00105 2.01047 A14 2.18231 -0.00011 0.00180 0.00081 0.00254 2.18485 A15 2.08927 -0.00004 -0.00062 -0.00075 -0.00144 2.08783 A16 2.02724 -0.00073 -0.00321 -0.00915 -0.01244 2.01480 A17 2.15540 0.00248 0.00245 0.01474 0.01711 2.17251 A18 2.09882 -0.00170 0.00078 -0.00437 -0.00366 2.09516 A19 2.12781 -0.00014 0.00074 -0.00032 0.00041 2.12822 A20 2.11785 0.00132 -0.00177 0.00646 0.00468 2.12253 A21 2.03752 -0.00117 0.00104 -0.00612 -0.00510 2.03242 A22 2.12452 0.00014 0.00003 0.00057 0.00060 2.12512 A23 2.11874 0.00101 -0.00094 0.00576 0.00482 2.12356 A24 2.03991 -0.00115 0.00091 -0.00633 -0.00542 2.03449 D1 0.98267 0.00080 0.03288 0.12031 0.15317 1.13584 D2 -1.09999 0.00345 0.02632 0.13446 0.16074 -0.93925 D3 3.08794 0.00330 0.02504 0.14280 0.16778 -3.02747 D4 3.07593 -0.00291 0.04163 0.09688 0.13854 -3.06872 D5 0.99327 -0.00026 0.03507 0.11102 0.14611 1.13938 D6 -1.10199 -0.00041 0.03378 0.11936 0.15316 -0.94884 D7 -1.11107 -0.00057 0.03375 0.11337 0.14715 -0.96392 D8 3.08945 0.00208 0.02719 0.12751 0.15472 -3.03901 D9 0.99419 0.00194 0.02590 0.13586 0.16176 1.15596 D10 2.96323 -0.00020 0.02504 -0.04207 -0.01698 2.94625 D11 -0.24145 0.00072 0.02531 -0.02010 0.00521 -0.23624 D12 0.88866 0.00076 0.02259 -0.04635 -0.02372 0.86493 D13 -2.31603 0.00167 0.02286 -0.02438 -0.00153 -2.31756 D14 -1.20113 -0.00128 0.02882 -0.05575 -0.02695 -1.22809 D15 1.87737 -0.00036 0.02908 -0.03379 -0.00476 1.87261 D16 1.00906 -0.00066 0.01566 -0.03283 -0.01721 0.99185 D17 -2.14624 -0.00049 0.02423 -0.03603 -0.01183 -2.15807 D18 3.11817 0.00049 0.01010 -0.02543 -0.01535 3.10282 D19 -0.03713 0.00066 0.01868 -0.02863 -0.00998 -0.04711 D20 -1.10397 0.00030 0.01187 -0.01247 -0.00054 -1.10451 D21 2.02392 0.00047 0.02044 -0.01566 0.00483 2.02875 D22 -3.12246 -0.00045 -0.00527 -0.00262 -0.00789 -3.13035 D23 0.01266 0.00004 -0.00657 -0.00189 -0.00846 0.00420 D24 0.00486 -0.00027 0.00365 -0.00594 -0.00229 0.00257 D25 3.13998 0.00022 0.00235 -0.00521 -0.00286 3.13712 D26 -3.05556 -0.00220 0.00139 -0.05142 -0.05006 -3.10561 D27 0.08253 -0.00176 0.00306 -0.04337 -0.04035 0.04218 D28 0.02047 -0.00121 0.00153 -0.02872 -0.02716 -0.00669 D29 -3.12463 -0.00077 0.00319 -0.02067 -0.01745 3.14110 Item Value Threshold Converged? Maximum Force 0.008731 0.000450 NO RMS Force 0.002052 0.000300 NO Maximum Displacement 0.276626 0.001800 NO RMS Displacement 0.099863 0.001200 NO Predicted change in Energy=-9.445994D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.419051 3.060863 1.723298 2 1 0 0.454616 2.608907 1.270190 3 1 0 -0.798597 2.388314 2.486748 4 6 0 -0.046061 4.406397 2.376092 5 1 0 0.263399 5.105012 1.609057 6 1 0 0.782615 4.258887 3.064890 7 6 0 -1.224640 4.960575 3.145022 8 1 0 -1.621876 4.310628 3.906057 9 6 0 -1.470107 3.294115 0.663732 10 1 0 -2.444114 3.563833 1.030808 11 6 0 -1.248778 3.230582 -0.631200 12 1 0 -2.019398 3.435788 -1.349739 13 1 0 -0.285541 2.964253 -1.025456 14 6 0 -1.765196 6.143791 2.953829 15 1 0 -2.596601 6.486417 3.539760 16 1 0 -1.392788 6.819950 2.206832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082989 0.000000 3 H 1.085925 1.760459 0.000000 4 C 1.541339 2.169025 2.156668 0.000000 5 H 2.158086 2.526249 3.046084 1.082668 0.000000 6 H 2.163130 2.459871 2.516649 1.087614 1.762090 7 C 2.505830 3.444596 2.689120 1.512421 2.143435 8 H 2.788035 3.762375 2.527354 2.198444 3.075958 9 C 1.510565 2.131164 2.143546 2.489429 2.679185 10 H 2.198499 3.061343 2.491853 2.875824 3.168632 11 C 2.502181 2.627416 3.260932 3.445704 3.289212 12 H 3.485002 3.697095 4.160072 4.326426 4.092914 13 H 2.753689 2.438051 3.595901 3.702386 3.438727 14 C 3.582005 4.500846 3.905904 2.511522 2.646256 15 H 4.446986 5.431018 4.597401 3.490825 3.716920 16 H 3.913146 4.692876 4.480047 2.769036 2.457907 6 7 8 9 10 6 H 0.000000 7 C 2.127877 0.000000 8 H 2.547904 1.076755 0.000000 9 C 3.430904 2.999023 3.401323 0.000000 10 H 3.877159 2.812100 3.082342 1.075258 0.000000 11 C 4.341088 4.153711 4.678931 1.315246 2.074164 12 H 5.293177 4.812431 5.342917 2.091856 2.421526 13 H 4.421308 4.718060 5.283780 2.089345 3.040913 14 C 3.171204 1.314821 2.070691 3.667734 3.288636 15 H 4.075106 2.089566 2.412119 4.441994 3.854814 16 H 3.468095 2.089438 3.039168 3.849500 3.618096 11 12 13 14 15 11 C 0.000000 12 H 1.073435 0.000000 13 H 1.074334 1.825860 0.000000 14 C 4.648216 5.091031 5.304107 0.000000 15 H 5.460219 5.791952 6.211911 1.073286 0.000000 16 H 4.578071 4.949181 5.151707 1.074190 1.826775 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.717255 1.017640 -0.264942 2 1 0 -1.409762 1.665731 0.257818 3 1 0 -0.512210 1.447519 -1.240849 4 6 0 0.602565 0.900798 0.522554 5 1 0 0.415538 0.405459 1.466922 6 1 0 0.994502 1.895009 0.724626 7 6 0 1.625612 0.128868 -0.280514 8 1 0 1.843957 0.533291 -1.254253 9 6 0 -1.331098 -0.354142 -0.417302 10 1 0 -0.812173 -1.021119 -1.082163 11 6 0 -2.397515 -0.768804 0.231300 12 1 0 -2.780786 -1.764816 0.115862 13 1 0 -2.934871 -0.124039 0.901913 14 6 0 2.245709 -0.956833 0.126286 15 1 0 2.971454 -1.456201 -0.486795 16 1 0 2.056240 -1.385993 1.092623 --------------------------------------------------------------------- Rotational constants (GHZ): 6.6044975 2.0418458 1.7463815 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 219.1792689497 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. 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) = -231.691708712 A.U. after 11 cycles Convg = 0.5494D-08 -V/T = 2.0016 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 -0.001956247 -0.000325991 -0.006689885 2 1 0.001272033 -0.000569487 0.001203526 3 1 0.000884867 -0.000840467 -0.000560013 4 6 -0.001809008 0.002352941 0.006711505 5 1 0.000834323 0.000097998 0.000307877 6 1 0.000292562 -0.000172644 -0.000934294 7 6 0.002989128 0.001657453 0.001466999 8 1 0.000060069 -0.000430904 0.000410376 9 6 -0.002241558 -0.002782422 0.000718113 10 1 0.000216411 0.000459408 -0.000871787 11 6 0.000005775 -0.001144772 -0.000369622 12 1 0.000138359 0.000072485 0.000015592 13 1 0.000316871 0.000033605 -0.000770446 14 6 -0.000283437 0.001080207 -0.000161341 15 1 -0.000294273 0.000240828 -0.000309304 16 1 -0.000425876 0.000271764 -0.000167296 ------------------------------------------------------------------- Cartesian Forces: Max 0.006711505 RMS 0.001719853 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.008133964 RMS 0.001889425 Search for a local minimum. Step number 11 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 DE= -8.37D-04 DEPred=-9.45D-04 R= 8.86D-01 SS= 1.41D+00 RLast= 4.72D-01 DXNew= 2.8541D+00 1.4159D+00 Trust test= 8.86D-01 RLast= 4.72D-01 DXMaxT set to 1.70D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00023 0.00252 0.00363 0.01374 0.01670 Eigenvalues --- 0.02662 0.02690 0.02720 0.03083 0.04274 Eigenvalues --- 0.04727 0.05388 0.05699 0.08662 0.09292 Eigenvalues --- 0.12001 0.12594 0.14740 0.15854 0.15979 Eigenvalues --- 0.16002 0.16008 0.16102 0.17841 0.21621 Eigenvalues --- 0.22116 0.27539 0.28067 0.28492 0.36871 Eigenvalues --- 0.36962 0.37209 0.37230 0.37230 0.37232 Eigenvalues --- 0.37238 0.37247 0.37371 0.37521 0.53988 Eigenvalues --- 0.63648 0.674771000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.83398217D-03 EMin= 2.31568532D-04 Quartic linear search produced a step of 0.03118. Iteration 1 RMS(Cart)= 0.11431888 RMS(Int)= 0.01644025 Iteration 2 RMS(Cart)= 0.02657327 RMS(Int)= 0.00048220 Iteration 3 RMS(Cart)= 0.00062712 RMS(Int)= 0.00012401 Iteration 4 RMS(Cart)= 0.00000021 RMS(Int)= 0.00012401 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04655 0.00076 -0.00001 0.00076 0.00075 2.04731 R2 2.05210 -0.00018 0.00014 0.00287 0.00301 2.05511 R3 2.91271 0.00788 -0.00004 0.02205 0.02201 2.93472 R4 2.85455 0.00147 -0.00020 -0.00169 -0.00189 2.85266 R5 2.04595 0.00008 0.00006 0.00160 0.00166 2.04761 R6 2.05529 -0.00035 -0.00009 -0.00629 -0.00638 2.04891 R7 2.85806 0.00007 -0.00010 -0.00309 -0.00319 2.85488 R8 2.03477 0.00053 0.00007 0.00400 0.00407 2.03885 R9 2.48465 0.00194 -0.00008 0.00356 0.00347 2.48812 R10 2.03194 -0.00038 0.00006 -0.00067 -0.00061 2.03133 R11 2.48546 0.00123 -0.00006 0.00303 0.00296 2.48842 R12 2.02850 -0.00010 -0.00002 -0.00126 -0.00127 2.02722 R13 2.03020 0.00056 0.00005 0.00303 0.00308 2.03328 R14 2.02822 0.00014 0.00000 0.00004 0.00004 2.02825 R15 2.02992 0.00014 0.00004 0.00124 0.00128 2.03120 A1 1.89404 0.00042 -0.00015 -0.01788 -0.01832 1.87572 A2 1.92441 -0.00271 -0.00043 -0.02511 -0.02594 1.89847 A3 1.90952 -0.00163 0.00039 0.01384 0.01448 1.92400 A4 1.90443 -0.00195 -0.00002 -0.00483 -0.00515 1.89928 A5 1.92365 -0.00237 0.00026 -0.00302 -0.00282 1.92083 A6 1.90779 0.00813 -0.00005 0.03635 0.03620 1.94400 A7 1.90966 -0.00184 -0.00007 -0.00411 -0.00445 1.90521 A8 1.91156 -0.00212 -0.00033 -0.02164 -0.02204 1.88951 A9 1.92476 0.00687 -0.00038 0.01427 0.01385 1.93861 A10 1.89485 0.00050 0.00000 -0.00990 -0.01012 1.88473 A11 1.92462 -0.00182 0.00060 0.01487 0.01541 1.94004 A12 1.89806 -0.00169 0.00019 0.00590 0.00620 1.90426 A13 2.01047 -0.00030 -0.00003 0.00075 0.00064 2.01111 A14 2.18485 0.00011 0.00008 -0.00309 -0.00309 2.18176 A15 2.08783 0.00019 -0.00004 0.00251 0.00238 2.09021 A16 2.01480 0.00107 -0.00039 -0.00397 -0.00439 2.01041 A17 2.17251 -0.00058 0.00053 0.00841 0.00891 2.18142 A18 2.09516 -0.00049 -0.00011 -0.00492 -0.00506 2.09009 A19 2.12822 -0.00032 0.00001 -0.00479 -0.00486 2.12336 A20 2.12253 0.00078 0.00015 0.01006 0.01013 2.13265 A21 2.03242 -0.00045 -0.00016 -0.00514 -0.00538 2.02705 A22 2.12512 0.00020 0.00002 0.00012 0.00014 2.12525 A23 2.12356 0.00034 0.00015 0.00571 0.00586 2.12942 A24 2.03449 -0.00054 -0.00017 -0.00582 -0.00599 2.02850 D1 1.13584 0.00050 0.00478 0.00628 0.01090 1.14674 D2 -0.93925 0.00226 0.00501 0.03375 0.03843 -0.90082 D3 -3.02747 0.00143 0.00523 0.03122 0.03625 -2.99122 D4 -3.06872 -0.00181 0.00432 -0.03370 -0.02921 -3.09792 D5 1.13938 -0.00005 0.00456 -0.00623 -0.00167 1.13770 D6 -0.94884 -0.00088 0.00478 -0.00875 -0.00386 -0.95269 D7 -0.96392 -0.00094 0.00459 -0.01817 -0.01338 -0.97730 D8 -3.03901 0.00082 0.00482 0.00929 0.01415 -3.02486 D9 1.15596 -0.00002 0.00504 0.00677 0.01197 1.16793 D10 2.94625 -0.00051 -0.00053 0.25198 0.25123 -3.08570 D11 -0.23624 -0.00039 0.00016 0.23788 0.23781 0.00157 D12 0.86493 0.00143 -0.00074 0.26720 0.26654 1.13147 D13 -2.31756 0.00154 -0.00005 0.25309 0.25312 -2.06444 D14 -1.22809 0.00019 -0.00084 0.25222 0.25153 -0.97656 D15 1.87261 0.00031 -0.00015 0.23812 0.23811 2.11072 D16 0.99185 0.00000 -0.00054 0.14440 0.14381 1.13566 D17 -2.15807 0.00022 -0.00037 0.16757 0.16713 -1.99094 D18 3.10282 0.00098 -0.00048 0.15827 0.15787 -3.02249 D19 -0.04711 0.00120 -0.00031 0.18144 0.18120 0.13410 D20 -1.10451 -0.00051 -0.00002 0.15861 0.15858 -0.94593 D21 2.02875 -0.00029 0.00015 0.18178 0.18191 2.21066 D22 -3.13035 -0.00037 -0.00025 -0.02192 -0.02218 3.13065 D23 0.00420 0.00012 -0.00026 -0.02011 -0.02038 -0.01618 D24 0.00257 -0.00014 -0.00007 0.00218 0.00212 0.00469 D25 3.13712 0.00035 -0.00009 0.00400 0.00392 3.14104 D26 -3.10561 0.00001 -0.00156 -0.01552 -0.01708 -3.12270 D27 0.04218 -0.00018 -0.00126 -0.03955 -0.04081 0.00136 D28 -0.00669 0.00017 -0.00085 -0.03019 -0.03103 -0.03772 D29 3.14110 -0.00003 -0.00054 -0.05423 -0.05477 3.08634 Item Value Threshold Converged? Maximum Force 0.008134 0.000450 NO RMS Force 0.001889 0.000300 NO Maximum Displacement 0.588919 0.001800 NO RMS Displacement 0.134029 0.001200 NO Predicted change in Energy=-1.425147D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.421242 3.121025 1.681702 2 1 0 0.472238 2.683974 1.252274 3 1 0 -0.819102 2.409620 2.401635 4 6 0 -0.030189 4.424814 2.429350 5 1 0 0.325725 5.153668 1.710899 6 1 0 0.785123 4.196558 3.106652 7 6 0 -1.195853 4.966160 3.223386 8 1 0 -1.529124 4.339736 4.036142 9 6 0 -1.441438 3.390485 0.602179 10 1 0 -2.341492 3.875475 0.934104 11 6 0 -1.272879 3.130851 -0.677734 12 1 0 -2.029048 3.360480 -1.403196 13 1 0 -0.367304 2.692662 -1.059342 14 6 0 -1.812738 6.103498 2.979452 15 1 0 -2.643956 6.434035 3.572584 16 1 0 -1.510838 6.755270 2.179835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083387 0.000000 3 H 1.087517 1.750389 0.000000 4 C 1.552987 2.160664 2.164292 0.000000 5 H 2.165745 2.516185 3.052465 1.083547 0.000000 6 H 2.154663 2.413406 2.502746 1.084238 1.753634 7 C 2.526131 3.446184 2.711663 1.510735 2.153596 8 H 2.873333 3.807482 2.626993 2.199050 3.083780 9 C 1.509562 2.141013 2.141831 2.529825 2.731471 10 H 2.194415 3.072130 2.572946 2.807072 3.057978 11 C 2.508450 2.640087 3.195090 3.587839 3.514667 12 H 3.486972 3.710203 4.104247 4.451590 4.296285 13 H 2.774838 2.459365 3.501799 3.909600 3.769758 14 C 3.537734 4.460651 3.868582 2.509596 2.661659 15 H 4.414966 5.399765 4.571338 3.489373 3.731516 16 H 3.826630 4.622598 4.405947 2.772292 2.481531 6 7 8 9 10 6 H 0.000000 7 C 2.128422 0.000000 8 H 2.498037 1.078911 0.000000 9 C 3.446696 3.068190 3.563827 0.000000 10 H 3.820835 2.782606 3.240080 1.074935 0.000000 11 C 4.437644 4.311963 4.873160 1.316814 2.072298 12 H 5.381200 4.967664 5.549348 2.089908 2.413672 13 H 4.576604 4.919050 5.479656 2.097945 3.044715 14 C 3.225133 1.316658 2.075545 3.626255 3.070361 15 H 4.120920 2.091314 2.417400 4.419564 3.687722 16 H 3.560539 2.095024 3.046475 3.716933 3.245774 11 12 13 14 15 11 C 0.000000 12 H 1.072761 0.000000 13 H 1.075965 1.823624 0.000000 14 C 4.743742 5.174799 5.480414 0.000000 15 H 5.554825 5.880752 6.374618 1.073305 0.000000 16 H 4.621551 4.962989 5.320218 1.074866 1.823978 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.690863 0.972573 -0.268166 2 1 0 -1.348145 1.676245 0.228377 3 1 0 -0.521174 1.340541 -1.277373 4 6 0 0.665714 0.937347 0.486966 5 1 0 0.510147 0.529810 1.478826 6 1 0 1.020713 1.956062 0.595447 7 6 0 1.692258 0.134727 -0.277448 8 1 0 1.983226 0.548797 -1.230303 9 6 0 -1.329734 -0.394293 -0.316113 10 1 0 -0.720984 -1.168984 -0.745954 11 6 0 -2.515913 -0.690881 0.172778 12 1 0 -2.911942 -1.686690 0.124390 13 1 0 -3.136467 0.043096 0.656399 14 6 0 2.217394 -1.002267 0.128834 15 1 0 2.937519 -1.535237 -0.462221 16 1 0 1.953969 -1.446881 1.071311 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8198247 1.9814133 1.6840902 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 218.1173709081 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. 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) = -231.692407854 A.U. after 13 cycles Convg = 0.2545D-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 0.000772345 0.000179538 -0.001193681 2 1 -0.000165459 -0.001135478 -0.001374002 3 1 -0.000404337 0.000574313 -0.000322583 4 6 -0.002585911 -0.001472700 0.001188122 5 1 -0.001174619 0.000703212 0.000500751 6 1 0.001413003 0.000212043 0.000965133 7 6 0.001158582 0.001145718 -0.000225739 8 1 0.000373270 0.000779141 -0.001075954 9 6 0.001460174 0.001929344 -0.000638664 10 1 -0.001080108 -0.002286669 0.000191066 11 6 0.001810617 0.000272079 0.000596767 12 1 -0.000355285 0.000352738 -0.000399428 13 1 -0.001188927 -0.001137601 0.000881780 14 6 -0.000094079 0.000391264 0.000652685 15 1 -0.000212153 0.000035043 0.000118719 16 1 0.000272887 -0.000541986 0.000135029 ------------------------------------------------------------------- Cartesian Forces: Max 0.002585911 RMS 0.000991253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003738142 RMS 0.000950660 Search for a local minimum. Step number 12 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 11 12 DE= -6.99D-04 DEPred=-1.43D-03 R= 4.91D-01 Trust test= 4.91D-01 RLast= 7.45D-01 DXMaxT set to 1.70D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00120 0.00246 0.00380 0.01499 0.01541 Eigenvalues --- 0.02664 0.02707 0.02793 0.02857 0.03961 Eigenvalues --- 0.04266 0.05334 0.05430 0.08565 0.09226 Eigenvalues --- 0.12101 0.12753 0.14729 0.15790 0.15939 Eigenvalues --- 0.16002 0.16025 0.16102 0.17842 0.21692 Eigenvalues --- 0.22121 0.27509 0.27870 0.28377 0.36179 Eigenvalues --- 0.36948 0.37197 0.37230 0.37231 0.37234 Eigenvalues --- 0.37238 0.37258 0.37436 0.37729 0.46219 Eigenvalues --- 0.54161 0.646971000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.29727766D-04 EMin= 1.20315464D-03 Quartic linear search produced a step of -0.19663. Iteration 1 RMS(Cart)= 0.07106575 RMS(Int)= 0.00264479 Iteration 2 RMS(Cart)= 0.00323590 RMS(Int)= 0.00014889 Iteration 3 RMS(Cart)= 0.00000403 RMS(Int)= 0.00014886 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014886 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04731 0.00087 -0.00015 0.00350 0.00335 2.05065 R2 2.05511 -0.00044 -0.00059 0.00037 -0.00023 2.05488 R3 2.93472 0.00192 -0.00433 0.02100 0.01668 2.95140 R4 2.85266 -0.00104 0.00037 -0.01096 -0.01059 2.84207 R5 2.04761 -0.00024 -0.00033 0.00035 0.00002 2.04763 R6 2.04891 0.00162 0.00125 0.00082 0.00207 2.05098 R7 2.85488 -0.00072 0.00063 -0.00766 -0.00703 2.84784 R8 2.03885 -0.00138 -0.00080 -0.00173 -0.00254 2.03631 R9 2.48812 -0.00025 -0.00068 0.00059 -0.00010 2.48803 R10 2.03133 -0.00007 0.00012 0.00313 0.00325 2.03459 R11 2.48842 -0.00091 -0.00058 -0.00264 -0.00322 2.48520 R12 2.02722 0.00060 0.00025 0.00058 0.00083 2.02806 R13 2.03328 -0.00085 -0.00061 0.00010 -0.00050 2.03277 R14 2.02825 0.00024 -0.00001 0.00082 0.00081 2.02906 R15 2.03120 -0.00035 -0.00025 0.00029 0.00004 2.03124 A1 1.87572 0.00036 0.00360 -0.01104 -0.00736 1.86836 A2 1.89847 0.00065 0.00510 -0.00172 0.00326 1.90172 A3 1.92400 -0.00184 -0.00285 0.01113 0.00807 1.93207 A4 1.89928 -0.00088 0.00101 -0.01084 -0.00971 1.88957 A5 1.92083 -0.00069 0.00055 -0.01303 -0.01239 1.90845 A6 1.94400 0.00236 -0.00712 0.02410 0.01691 1.96090 A7 1.90521 -0.00040 0.00087 -0.00679 -0.00584 1.89937 A8 1.88951 -0.00077 0.00433 -0.00906 -0.00489 1.88462 A9 1.93861 0.00374 -0.00272 0.01833 0.01557 1.95418 A10 1.88473 0.00052 0.00199 -0.00755 -0.00552 1.87921 A11 1.94004 -0.00212 -0.00303 -0.00891 -0.01188 1.92816 A12 1.90426 -0.00103 -0.00122 0.01326 0.01198 1.91624 A13 2.01111 -0.00026 -0.00013 -0.00042 -0.00055 2.01056 A14 2.18176 0.00055 0.00061 0.00259 0.00320 2.18496 A15 2.09021 -0.00029 -0.00047 -0.00235 -0.00282 2.08739 A16 2.01041 0.00102 0.00086 -0.00166 -0.00142 2.00899 A17 2.18142 -0.00167 -0.00175 0.00605 0.00367 2.18509 A18 2.09009 0.00070 0.00100 -0.00141 -0.00105 2.08905 A19 2.12336 0.00021 0.00096 -0.00097 -0.00020 2.12316 A20 2.13265 -0.00049 -0.00199 0.00425 0.00207 2.13473 A21 2.02705 0.00030 0.00106 -0.00280 -0.00193 2.02511 A22 2.12525 0.00032 -0.00003 0.00320 0.00316 2.12841 A23 2.12942 -0.00068 -0.00115 0.00138 0.00020 2.12962 A24 2.02850 0.00036 0.00118 -0.00452 -0.00337 2.02513 D1 1.14674 0.00006 -0.00214 -0.00099 -0.00306 1.14368 D2 -0.90082 0.00009 -0.00756 0.01685 0.00937 -0.89145 D3 -2.99122 -0.00041 -0.00713 -0.00472 -0.01178 -3.00299 D4 -3.09792 0.00037 0.00574 -0.02110 -0.01537 -3.11329 D5 1.13770 0.00040 0.00033 -0.00326 -0.00294 1.13477 D6 -0.95269 -0.00010 0.00076 -0.02483 -0.02408 -0.97677 D7 -0.97730 0.00043 0.00263 -0.02922 -0.02665 -1.00395 D8 -3.02486 0.00045 -0.00278 -0.01137 -0.01422 -3.03908 D9 1.16793 -0.00004 -0.00235 -0.03294 -0.03536 1.13256 D10 -3.08570 -0.00136 -0.04940 -0.05258 -0.10200 3.09548 D11 0.00157 -0.00032 -0.04676 0.01159 -0.03519 -0.03362 D12 1.13147 -0.00024 -0.05241 -0.03782 -0.09025 1.04122 D13 -2.06444 0.00079 -0.04977 0.02636 -0.02344 -2.08787 D14 -0.97656 -0.00023 -0.04946 -0.03125 -0.08066 -1.05722 D15 2.11072 0.00081 -0.04682 0.03293 -0.01385 2.09687 D16 1.13566 -0.00008 -0.02828 -0.07313 -0.10132 1.03434 D17 -1.99094 -0.00024 -0.03286 -0.05849 -0.09126 -2.08220 D18 -3.02249 0.00053 -0.03104 -0.07526 -0.10632 -3.12882 D19 0.13410 0.00038 -0.03563 -0.06063 -0.09627 0.03783 D20 -0.94593 -0.00077 -0.03118 -0.08161 -0.11287 -1.05880 D21 2.21066 -0.00093 -0.03577 -0.06698 -0.10282 2.10784 D22 3.13065 0.00004 0.00436 -0.01445 -0.01009 3.12057 D23 -0.01618 0.00008 0.00401 -0.00119 0.00282 -0.01336 D24 0.00469 -0.00012 -0.00042 0.00078 0.00036 0.00505 D25 3.14104 -0.00008 -0.00077 0.01404 0.01326 -3.12888 D26 -3.12270 -0.00034 0.00336 -0.03872 -0.03536 3.12513 D27 0.00136 0.00085 0.00803 -0.00452 0.00351 0.00487 D28 -0.03772 0.00074 0.00610 0.02818 0.03428 -0.00344 D29 3.08634 0.00193 0.01077 0.06239 0.07315 -3.12369 Item Value Threshold Converged? Maximum Force 0.003738 0.000450 NO RMS Force 0.000951 0.000300 NO Maximum Displacement 0.274279 0.001800 NO RMS Displacement 0.070994 0.001200 NO Predicted change in Energy=-3.272010D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.410723 3.123895 1.664550 2 1 0 0.494626 2.701654 1.240727 3 1 0 -0.792194 2.403219 2.383952 4 6 0 -0.048435 4.435660 2.430889 5 1 0 0.305994 5.170605 1.717915 6 1 0 0.769574 4.212793 3.108488 7 6 0 -1.221089 4.977132 3.207277 8 1 0 -1.627405 4.309844 3.949428 9 6 0 -1.442081 3.353090 0.594191 10 1 0 -2.387755 3.730333 0.944302 11 6 0 -1.269271 3.116958 -0.687953 12 1 0 -2.051596 3.287861 -1.402462 13 1 0 -0.348039 2.724911 -1.081344 14 6 0 -1.773916 6.157565 3.021762 15 1 0 -2.622085 6.483938 3.593597 16 1 0 -1.407718 6.848852 2.284605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085159 0.000000 3 H 1.087398 1.746978 0.000000 4 C 1.561811 2.172136 2.164762 0.000000 5 H 2.169229 2.521708 3.050910 1.083558 0.000000 6 H 2.159574 2.418196 2.497725 1.085334 1.751001 7 C 2.543853 3.462484 2.736210 1.507013 2.141871 8 H 2.847360 3.798204 2.604518 2.194297 3.075482 9 C 1.503960 2.143177 2.127875 2.547089 2.760775 10 H 2.189790 3.074763 2.525795 2.860043 3.151055 11 C 2.504281 2.646435 3.189612 3.599526 3.533713 12 H 3.482227 3.716628 4.087250 4.474893 4.340473 13 H 2.775437 2.470352 3.508424 3.918189 3.774259 14 C 3.592140 4.501298 3.932644 2.508261 2.645776 15 H 4.461080 5.436503 4.632927 3.488698 3.717079 16 H 3.905608 4.680582 4.489142 2.773544 2.464642 6 7 8 9 10 6 H 0.000000 7 C 2.134646 0.000000 8 H 2.542068 1.077569 0.000000 9 C 3.457194 3.084569 3.493899 0.000000 10 H 3.858134 2.834903 3.153529 1.076656 0.000000 11 C 4.446427 4.316872 4.801723 1.315111 2.071591 12 H 5.400293 4.979264 5.465081 2.088633 2.411656 13 H 4.584490 4.922091 5.427472 2.097369 3.045415 14 C 3.202967 1.316607 2.072703 3.724015 3.253320 15 H 4.110570 2.093442 2.417165 4.493445 3.828318 16 H 3.516844 2.095111 3.044086 3.883173 3.532994 11 12 13 14 15 11 C 0.000000 12 H 1.073201 0.000000 13 H 1.075698 1.822672 0.000000 14 C 4.823063 5.280725 5.536399 0.000000 15 H 5.612337 5.958269 6.415344 1.073735 0.000000 16 H 4.773081 5.166207 5.427653 1.074886 1.822446 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.714949 0.966053 -0.251445 2 1 0 -1.359741 1.670584 0.263774 3 1 0 -0.565980 1.347890 -1.258641 4 6 0 0.671097 0.927318 0.467324 5 1 0 0.537483 0.520901 1.462849 6 1 0 1.022428 1.948774 0.572897 7 6 0 1.682413 0.116746 -0.301637 8 1 0 1.883412 0.463515 -1.301889 9 6 0 -1.360066 -0.390618 -0.323298 10 1 0 -0.798639 -1.135529 -0.860976 11 6 0 -2.526201 -0.703994 0.197702 12 1 0 -2.940489 -1.689104 0.099293 13 1 0 -3.129427 0.010910 0.728885 14 6 0 2.289699 -0.961839 0.147039 15 1 0 2.989374 -1.511484 -0.454002 16 1 0 2.109627 -1.348452 1.133693 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9305129 1.9279065 1.6577369 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.4567707829 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. 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) = -231.692409645 A.U. after 11 cycles Convg = 0.4946D-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 0.002989017 0.001282337 0.004493698 2 1 -0.000877113 0.000816553 -0.001263457 3 1 -0.000272185 0.000090829 0.000226385 4 6 0.000097222 -0.002668600 -0.004626893 5 1 -0.000418424 0.000564630 0.000100823 6 1 -0.000005413 0.000036553 0.001440175 7 6 -0.001505192 -0.000734984 -0.000113002 8 1 0.000448425 0.000487541 0.000557318 9 6 -0.002809749 -0.000058463 0.001132883 10 1 0.001134549 0.000813067 -0.000847169 11 6 0.000775140 -0.001730457 -0.001733577 12 1 -0.000025931 0.000710649 -0.000216165 13 1 -0.000052652 0.000857791 0.000793998 14 6 -0.000411900 0.000383356 -0.000640637 15 1 0.000485562 -0.000282226 0.000567123 16 1 0.000448644 -0.000568577 0.000128496 ------------------------------------------------------------------- Cartesian Forces: Max 0.004626893 RMS 0.001376129 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003805772 RMS 0.000805510 Search for a local minimum. Step number 13 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 11 12 13 DE= -1.79D-06 DEPred=-3.27D-04 R= 5.47D-03 Trust test= 5.47D-03 RLast= 3.20D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00115 0.00262 0.00389 0.01499 0.01788 Eigenvalues --- 0.02676 0.02718 0.02813 0.03502 0.04055 Eigenvalues --- 0.04840 0.05350 0.05397 0.09077 0.10010 Eigenvalues --- 0.12705 0.12849 0.15256 0.15763 0.15966 Eigenvalues --- 0.16003 0.16040 0.16180 0.18330 0.21704 Eigenvalues --- 0.22122 0.25517 0.28120 0.28364 0.36169 Eigenvalues --- 0.36954 0.37209 0.37230 0.37231 0.37236 Eigenvalues --- 0.37248 0.37260 0.37537 0.37749 0.41010 Eigenvalues --- 0.54285 0.647071000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 RFO step: Lambda=-1.25191012D-04. DIIS coeffs: 0.50776 0.49224 Iteration 1 RMS(Cart)= 0.08314398 RMS(Int)= 0.00376754 Iteration 2 RMS(Cart)= 0.00474879 RMS(Int)= 0.00007594 Iteration 3 RMS(Cart)= 0.00001277 RMS(Int)= 0.00007557 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007557 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05065 -0.00056 -0.00165 0.00102 -0.00062 2.05003 R2 2.05488 0.00019 0.00011 -0.00107 -0.00096 2.05392 R3 2.95140 -0.00381 -0.00821 -0.00918 -0.01739 2.93401 R4 2.84207 0.00138 0.00521 0.00278 0.00799 2.85006 R5 2.04763 0.00018 -0.00001 -0.00037 -0.00038 2.04725 R6 2.05098 0.00089 -0.00102 0.00278 0.00176 2.05275 R7 2.84784 0.00042 0.00346 0.00030 0.00377 2.85161 R8 2.03631 -0.00009 0.00125 -0.00167 -0.00042 2.03589 R9 2.48803 -0.00065 0.00005 0.00279 0.00284 2.49087 R10 2.03459 -0.00099 -0.00160 -0.00242 -0.00402 2.03056 R11 2.48520 0.00125 0.00158 0.00348 0.00506 2.49026 R12 2.02806 0.00028 -0.00041 0.00113 0.00072 2.02877 R13 2.03277 -0.00065 0.00025 -0.00188 -0.00163 2.03114 R14 2.02906 -0.00017 -0.00040 0.00011 -0.00029 2.02878 R15 2.03124 -0.00030 -0.00002 -0.00106 -0.00108 2.03016 A1 1.86836 0.00028 0.00362 0.00284 0.00645 1.87481 A2 1.90172 0.00091 -0.00160 0.00756 0.00591 1.90763 A3 1.93207 -0.00087 -0.00397 -0.01158 -0.01547 1.91660 A4 1.88957 0.00020 0.00478 -0.00011 0.00464 1.89421 A5 1.90845 0.00085 0.00610 0.00333 0.00944 1.91788 A6 1.96090 -0.00126 -0.00832 -0.00159 -0.00991 1.95100 A7 1.89937 0.00029 0.00287 0.00293 0.00578 1.90515 A8 1.88462 0.00069 0.00241 0.00133 0.00379 1.88842 A9 1.95418 -0.00026 -0.00766 0.00649 -0.00116 1.95303 A10 1.87921 0.00021 0.00272 0.00122 0.00390 1.88311 A11 1.92816 -0.00006 0.00585 -0.00747 -0.00165 1.92651 A12 1.91624 -0.00083 -0.00590 -0.00443 -0.01030 1.90594 A13 2.01056 0.00049 0.00027 0.00091 0.00107 2.01163 A14 2.18496 -0.00063 -0.00157 -0.00160 -0.00329 2.18168 A15 2.08739 0.00015 0.00139 0.00120 0.00248 2.08987 A16 2.00899 0.00137 0.00070 0.00899 0.01001 2.01899 A17 2.18509 -0.00192 -0.00180 -0.01364 -0.01513 2.16996 A18 2.08905 0.00055 0.00052 0.00430 0.00513 2.09418 A19 2.12316 0.00038 0.00010 0.00004 0.00023 2.12339 A20 2.13473 -0.00089 -0.00102 -0.00346 -0.00439 2.13034 A21 2.02511 0.00053 0.00095 0.00321 0.00426 2.02937 A22 2.12841 -0.00027 -0.00155 0.00000 -0.00158 2.12683 A23 2.12962 -0.00053 -0.00010 -0.00456 -0.00468 2.12494 A24 2.02513 0.00080 0.00166 0.00462 0.00626 2.03139 D1 1.14368 -0.00034 0.00151 0.03657 0.03804 1.18171 D2 -0.89145 -0.00112 -0.00461 0.03284 0.02819 -0.86326 D3 -3.00299 -0.00038 0.00580 0.03344 0.03920 -2.96379 D4 -3.11329 0.00058 0.00756 0.04392 0.05150 -3.06179 D5 1.13477 -0.00020 0.00145 0.04019 0.04165 1.17642 D6 -0.97677 0.00054 0.01185 0.04079 0.05266 -0.92412 D7 -1.00395 0.00098 0.01312 0.04701 0.06016 -0.94379 D8 -3.03908 0.00020 0.00700 0.04329 0.05031 -2.98877 D9 1.13256 0.00094 0.01741 0.04389 0.06132 1.19389 D10 3.09548 0.00071 0.05021 0.06244 0.11261 -3.07510 D11 -0.03362 -0.00005 0.01732 0.09444 0.11172 0.07810 D12 1.04122 0.00037 0.04442 0.06382 0.10826 1.14949 D13 -2.08787 -0.00038 0.01154 0.09582 0.10737 -1.98050 D14 -1.05722 0.00037 0.03971 0.06272 0.10246 -0.95476 D15 2.09687 -0.00039 0.00682 0.09472 0.10157 2.19843 D16 1.03434 0.00044 0.04987 0.04227 0.09211 1.12645 D17 -2.08220 -0.00012 0.04492 0.01880 0.06370 -2.01850 D18 -3.12882 0.00060 0.05234 0.04521 0.09754 -3.03128 D19 0.03783 0.00004 0.04739 0.02174 0.06913 0.10696 D20 -1.05880 0.00030 0.05556 0.03938 0.09497 -0.96383 D21 2.10784 -0.00025 0.05061 0.01591 0.06656 2.17440 D22 3.12057 0.00078 0.00497 0.01747 0.02244 -3.14018 D23 -0.01336 0.00017 -0.00139 0.00819 0.00680 -0.00656 D24 0.00505 0.00020 -0.00018 -0.00695 -0.00713 -0.00209 D25 -3.12888 -0.00041 -0.00653 -0.01623 -0.02276 3.13154 D26 3.12513 0.00098 0.01741 -0.00521 0.01220 3.13733 D27 0.00487 -0.00018 -0.00173 0.00677 0.00504 0.00992 D28 -0.00344 0.00019 -0.01687 0.02812 0.01125 0.00781 D29 -3.12369 -0.00098 -0.03601 0.04010 0.00409 -3.11960 Item Value Threshold Converged? Maximum Force 0.003806 0.000450 NO RMS Force 0.000806 0.000300 NO Maximum Displacement 0.348284 0.001800 NO RMS Displacement 0.082737 0.001200 NO Predicted change in Energy=-2.697472D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.425709 3.146094 1.656842 2 1 0 0.471221 2.705722 1.234418 3 1 0 -0.837088 2.430965 2.364436 4 6 0 -0.048269 4.440549 2.426596 5 1 0 0.287484 5.189531 1.719518 6 1 0 0.781393 4.211468 3.089288 7 6 0 -1.203567 4.967801 3.241697 8 1 0 -1.531410 4.326501 4.042901 9 6 0 -1.426391 3.417813 0.561655 10 1 0 -2.328566 3.914637 0.868015 11 6 0 -1.258311 3.076506 -0.700022 12 1 0 -2.001916 3.288098 -1.444909 13 1 0 -0.378303 2.560949 -1.039217 14 6 0 -1.806784 6.122236 3.039654 15 1 0 -2.625328 6.448833 3.652761 16 1 0 -1.500570 6.790610 2.256288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084829 0.000000 3 H 1.086890 1.750459 0.000000 4 C 1.552609 2.168129 2.159751 0.000000 5 H 2.165228 2.537399 3.047994 1.083358 0.000000 6 H 2.154999 2.409154 2.512982 1.086268 1.754088 7 C 2.536818 3.457035 2.709138 1.509006 2.142295 8 H 2.882570 3.811172 2.625335 2.196624 3.074298 9 C 1.508187 2.135559 2.138028 2.534405 2.723417 10 H 2.198584 3.071569 2.581679 2.811674 3.032182 11 C 2.500576 2.621225 3.159914 3.619469 3.564903 12 H 3.482163 3.692474 4.074630 4.487029 4.344008 13 H 2.759235 2.431474 3.436893 3.956473 3.868247 14 C 3.560472 4.485617 3.875785 2.509241 2.645497 15 H 4.441858 5.426590 4.582668 3.489688 3.715877 16 H 3.846708 4.649569 4.411169 2.767846 2.459413 6 7 8 9 10 6 H 0.000000 7 C 2.129632 0.000000 8 H 2.504329 1.077346 0.000000 9 C 3.448641 3.103987 3.599419 0.000000 10 H 3.833276 2.830043 3.299241 1.074528 0.000000 11 C 4.450551 4.372316 4.912473 1.317790 2.075246 12 H 5.399849 5.042127 5.604973 2.091496 2.418443 13 H 4.594961 4.979982 5.502249 2.096543 3.045246 14 C 3.217477 1.318110 2.075332 3.687693 3.140345 15 H 4.114493 2.093761 2.419331 4.492156 3.776907 16 H 3.543052 2.093293 3.043809 3.775320 3.299106 11 12 13 14 15 11 C 0.000000 12 H 1.073581 0.000000 13 H 1.074833 1.824679 0.000000 14 C 4.854119 5.308646 5.600046 0.000000 15 H 5.673451 6.030350 6.494568 1.073583 0.000000 16 H 4.753213 5.120332 5.478127 1.074315 1.825384 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.698084 0.944080 -0.258307 2 1 0 -1.353965 1.658530 0.227733 3 1 0 -0.539162 1.288795 -1.276759 4 6 0 0.670487 0.922710 0.474598 5 1 0 0.536928 0.504296 1.464930 6 1 0 1.010345 1.948132 0.588551 7 6 0 1.707200 0.138516 -0.291800 8 1 0 1.980013 0.550295 -1.249236 9 6 0 -1.346520 -0.417518 -0.272851 10 1 0 -0.748864 -1.213585 -0.677442 11 6 0 -2.567236 -0.663956 0.158068 12 1 0 -2.988334 -1.650919 0.124043 13 1 0 -3.200969 0.110459 0.550407 14 6 0 2.276910 -0.973496 0.128049 15 1 0 3.011562 -1.490687 -0.459641 16 1 0 2.035902 -1.407324 1.080867 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1126424 1.9159731 1.6455844 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.5279647396 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. 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) = -231.692557631 A.U. after 12 cycles Convg = 0.7618D-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 0.000273151 0.000534965 0.000251169 2 1 -0.000397600 0.000116006 -0.000108400 3 1 -0.000555370 -0.000160400 -0.000019541 4 6 0.000407079 -0.000373344 -0.000304186 5 1 0.000039454 0.000298726 -0.000029128 6 1 0.000100963 0.000567461 0.000456042 7 6 -0.000124073 0.002020439 0.000321927 8 1 -0.000506457 -0.000043670 -0.000448623 9 6 0.000269946 -0.003378308 -0.001932725 10 1 0.000224726 0.001056363 0.000005310 11 6 -0.001112586 0.000427707 0.001581257 12 1 0.000125907 0.000007824 -0.000094488 13 1 0.000360831 0.000853544 0.000004507 14 6 0.000934732 -0.001768906 0.000633059 15 1 0.000026616 -0.000141018 -0.000113994 16 1 -0.000067321 -0.000017389 -0.000202187 ------------------------------------------------------------------- Cartesian Forces: Max 0.003378308 RMS 0.000820408 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002145705 RMS 0.000478434 Search for a local minimum. Step number 14 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 12 13 14 DE= -1.48D-04 DEPred=-2.70D-04 R= 5.49D-01 SS= 1.41D+00 RLast= 3.65D-01 DXNew= 1.4270D+00 1.0957D+00 Trust test= 5.49D-01 RLast= 3.65D-01 DXMaxT set to 1.10D+00 Eigenvalues --- 0.00210 0.00257 0.00372 0.01662 0.01820 Eigenvalues --- 0.02667 0.02723 0.03236 0.03739 0.04046 Eigenvalues --- 0.04868 0.05244 0.05392 0.08766 0.09215 Eigenvalues --- 0.12655 0.12938 0.15314 0.15846 0.15923 Eigenvalues --- 0.15968 0.16005 0.16137 0.19091 0.21924 Eigenvalues --- 0.22113 0.23992 0.28139 0.28397 0.36152 Eigenvalues --- 0.36660 0.37042 0.37214 0.37230 0.37232 Eigenvalues --- 0.37243 0.37265 0.37344 0.37750 0.40370 Eigenvalues --- 0.54230 0.654801000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 RFO step: Lambda=-3.80573319D-05. DIIS coeffs: 0.52286 0.26658 0.21056 Iteration 1 RMS(Cart)= 0.04570177 RMS(Int)= 0.00117461 Iteration 2 RMS(Cart)= 0.00188864 RMS(Int)= 0.00001191 Iteration 3 RMS(Cart)= 0.00000152 RMS(Int)= 0.00001186 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001186 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05003 -0.00033 -0.00041 -0.00012 -0.00052 2.04951 R2 2.05392 0.00030 0.00051 -0.00027 0.00024 2.05416 R3 2.93401 0.00080 0.00479 -0.00456 0.00023 2.93424 R4 2.85006 0.00022 -0.00158 0.00183 0.00025 2.85031 R5 2.04725 0.00024 0.00018 0.00011 0.00028 2.04753 R6 2.05275 0.00024 -0.00128 0.00260 0.00132 2.05407 R7 2.85161 -0.00008 -0.00032 0.00032 0.00000 2.85161 R8 2.03589 -0.00015 0.00074 -0.00145 -0.00071 2.03518 R9 2.49087 -0.00215 -0.00133 -0.00153 -0.00287 2.48800 R10 2.03056 0.00030 0.00123 -0.00018 0.00105 2.03162 R11 2.49026 -0.00184 -0.00174 -0.00075 -0.00248 2.48778 R12 2.02877 -0.00002 -0.00052 0.00066 0.00015 2.02892 R13 2.03114 -0.00012 0.00089 -0.00134 -0.00046 2.03068 R14 2.02878 -0.00013 -0.00003 -0.00013 -0.00017 2.02861 R15 2.03016 0.00012 0.00051 -0.00039 0.00012 2.03028 A1 1.87481 0.00019 -0.00153 0.00422 0.00269 1.87750 A2 1.90763 -0.00020 -0.00350 0.00581 0.00234 1.90997 A3 1.91660 -0.00028 0.00568 -0.00691 -0.00121 1.91539 A4 1.89421 0.00014 -0.00017 0.00071 0.00053 1.89474 A5 1.91788 -0.00059 -0.00189 -0.00035 -0.00225 1.91563 A6 1.95100 0.00073 0.00117 -0.00307 -0.00189 1.94911 A7 1.90515 0.00021 -0.00153 0.00168 0.00014 1.90529 A8 1.88842 0.00056 -0.00078 0.00610 0.00533 1.89375 A9 1.95303 -0.00028 -0.00273 0.00127 -0.00146 1.95157 A10 1.88311 -0.00015 -0.00070 0.00124 0.00055 1.88366 A11 1.92651 -0.00005 0.00329 -0.00602 -0.00273 1.92378 A12 1.90594 -0.00028 0.00239 -0.00403 -0.00162 1.90431 A13 2.01163 0.00022 -0.00040 0.00114 0.00077 2.01240 A14 2.18168 0.00000 0.00089 -0.00009 0.00083 2.18251 A15 2.08987 -0.00022 -0.00059 -0.00105 -0.00162 2.08825 A16 2.01899 -0.00056 -0.00447 0.00306 -0.00139 2.01761 A17 2.16996 0.00091 0.00645 -0.00404 0.00244 2.17240 A18 2.09418 -0.00034 -0.00223 0.00111 -0.00109 2.09309 A19 2.12339 0.00028 -0.00007 0.00206 0.00199 2.12539 A20 2.13034 -0.00028 0.00166 -0.00375 -0.00209 2.12825 A21 2.02937 0.00001 -0.00162 0.00180 0.00018 2.02955 A22 2.12683 -0.00007 0.00009 -0.00010 -0.00001 2.12682 A23 2.12494 0.00002 0.00219 -0.00237 -0.00017 2.12477 A24 2.03139 0.00005 -0.00228 0.00248 0.00020 2.03159 D1 1.18171 0.00001 -0.01750 0.00627 -0.01123 1.17048 D2 -0.86326 -0.00024 -0.01542 0.00046 -0.01496 -0.87823 D3 -2.96379 -0.00009 -0.01622 0.00066 -0.01556 -2.97936 D4 -3.06179 0.00021 -0.02134 0.01493 -0.00641 -3.06820 D5 1.17642 -0.00005 -0.01925 0.00912 -0.01014 1.16627 D6 -0.92412 0.00011 -0.02006 0.00932 -0.01074 -0.93486 D7 -0.94379 0.00003 -0.02309 0.01302 -0.01007 -0.95386 D8 -2.98877 -0.00023 -0.02101 0.00721 -0.01380 -3.00257 D9 1.19389 -0.00008 -0.02181 0.00742 -0.01440 1.17949 D10 -3.07510 0.00004 -0.03225 -0.02835 -0.06058 -3.13568 D11 0.07810 -0.00060 -0.04590 -0.04073 -0.08662 -0.00852 D12 1.14949 0.00033 -0.03265 -0.02915 -0.06180 1.08769 D13 -1.98050 -0.00031 -0.04630 -0.04153 -0.08783 -2.06833 D14 -0.95476 0.00008 -0.03190 -0.02780 -0.05971 -1.01448 D15 2.19843 -0.00056 -0.04555 -0.04018 -0.08574 2.11269 D16 1.12645 -0.00016 -0.02262 -0.02949 -0.05212 1.07433 D17 -2.01850 0.00014 -0.01118 -0.03047 -0.04166 -2.06016 D18 -3.03128 -0.00012 -0.02415 -0.03070 -0.05485 -3.08612 D19 0.10696 0.00018 -0.01271 -0.03168 -0.04439 0.06257 D20 -0.96383 -0.00050 -0.02155 -0.03524 -0.05679 -1.02062 D21 2.17440 -0.00020 -0.01011 -0.03622 -0.04633 2.12808 D22 -3.14018 -0.00025 -0.00858 0.00340 -0.00518 3.13782 D23 -0.00656 0.00000 -0.00384 0.00533 0.00149 -0.00507 D24 -0.00209 0.00005 0.00333 0.00238 0.00570 0.00362 D25 3.13154 0.00031 0.00807 0.00431 0.01237 -3.13928 D26 3.13733 0.00040 0.00163 0.01549 0.01711 -3.12875 D27 0.00992 -0.00045 -0.00314 0.00546 0.00231 0.01223 D28 0.00781 -0.00027 -0.01259 0.00260 -0.00997 -0.00217 D29 -3.11960 -0.00112 -0.01736 -0.00742 -0.02477 3.13881 Item Value Threshold Converged? Maximum Force 0.002146 0.000450 NO RMS Force 0.000478 0.000300 NO Maximum Displacement 0.197175 0.001800 NO RMS Displacement 0.045941 0.001200 NO Predicted change in Energy=-1.007107D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.425987 3.125435 1.669813 2 1 0 0.468061 2.686933 1.240105 3 1 0 -0.824385 2.417274 2.391886 4 6 0 -0.051842 4.434619 2.416155 5 1 0 0.276781 5.173623 1.695134 6 1 0 0.780104 4.225454 3.083696 7 6 0 -1.209250 4.970962 3.222281 8 1 0 -1.567243 4.320684 4.002565 9 6 0 -1.443656 3.374151 0.584677 10 1 0 -2.369274 3.815087 0.908116 11 6 0 -1.255136 3.103480 -0.689806 12 1 0 -2.006428 3.309348 -1.428670 13 1 0 -0.342016 2.665290 -1.048896 14 6 0 -1.788593 6.137447 3.029699 15 1 0 -2.612921 6.467186 3.633143 16 1 0 -1.460331 6.811340 2.260023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084552 0.000000 3 H 1.087015 1.752065 0.000000 4 C 1.552731 2.169746 2.160345 0.000000 5 H 2.165548 2.535206 3.048851 1.083509 0.000000 6 H 2.159574 2.421414 2.514458 1.086965 1.755124 7 C 2.535671 3.458205 2.712748 1.509006 2.140453 8 H 2.858814 3.800367 2.601748 2.196843 3.074438 9 C 1.508320 2.134599 2.136613 2.532992 2.726008 10 H 2.198219 3.071387 2.557761 2.833460 3.076789 11 C 2.501154 2.620587 3.186417 3.587038 3.510015 12 H 3.483133 3.692270 4.097520 4.457501 4.294964 13 H 2.758653 2.428213 3.483271 3.901449 3.768866 14 C 3.574661 4.494572 3.895663 2.508459 2.641172 15 H 4.450242 5.432255 4.597975 3.488771 3.712084 16 H 3.873514 4.665797 4.441805 2.767133 2.453319 6 7 8 9 10 6 H 0.000000 7 C 2.128971 0.000000 8 H 2.522583 1.076970 0.000000 9 C 3.451799 3.092201 3.548684 0.000000 10 H 3.849692 2.834972 3.236433 1.075085 0.000000 11 C 4.431743 4.335207 4.857709 1.316476 2.073895 12 H 5.381956 5.002779 5.542021 2.091525 2.418263 13 H 4.557585 4.930637 5.455160 2.093957 3.043305 14 C 3.202629 1.316591 2.072702 3.705796 3.198697 15 H 4.103642 2.092316 2.416069 4.497466 3.810351 16 H 3.519203 2.091883 3.041587 3.823785 3.410479 11 12 13 14 15 11 C 0.000000 12 H 1.073658 0.000000 13 H 1.074591 1.824639 0.000000 14 C 4.829519 5.284188 5.548279 0.000000 15 H 5.643225 5.996810 6.444604 1.073494 0.000000 16 H 4.742555 5.115527 5.421191 1.074379 1.825477 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.704823 0.958019 -0.261131 2 1 0 -1.365791 1.658210 0.237976 3 1 0 -0.537881 1.326461 -1.270082 4 6 0 0.658241 0.915321 0.481302 5 1 0 0.515087 0.479703 1.463003 6 1 0 1.009893 1.934999 0.615806 7 6 0 1.692936 0.133686 -0.290417 8 1 0 1.938676 0.529164 -1.261537 9 6 0 -1.352192 -0.403206 -0.316004 10 1 0 -0.772060 -1.174759 -0.789249 11 6 0 -2.538054 -0.684883 0.181488 12 1 0 -2.953141 -1.673631 0.128361 13 1 0 -3.144018 0.060341 0.663352 14 6 0 2.283166 -0.963913 0.134222 15 1 0 3.011623 -1.481859 -0.460313 16 1 0 2.061967 -1.388768 1.095918 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0240623 1.9278485 1.6591009 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6818706409 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. 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) = -231.692655774 A.U. after 11 cycles Convg = 0.2689D-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 -0.000149810 -0.000002196 0.000050912 2 1 -0.000087230 0.000135840 0.000152912 3 1 -0.000023752 -0.000224440 -0.000039503 4 6 0.000255031 0.000118428 -0.000001636 5 1 0.000216974 0.000076487 0.000022465 6 1 -0.000138337 0.000044815 -0.000091248 7 6 -0.000241937 0.000242997 0.000022228 8 1 0.000033179 -0.000105057 0.000264431 9 6 -0.000014110 -0.000497752 -0.000409092 10 1 0.000112476 0.000161934 -0.000002537 11 6 -0.000264507 0.000369432 0.000134063 12 1 0.000040666 -0.000196147 0.000097001 13 1 0.000136563 0.000005041 -0.000104257 14 6 0.000047403 -0.000262448 -0.000113015 15 1 0.000085512 0.000009581 0.000013978 16 1 -0.000008122 0.000123485 0.000003296 ------------------------------------------------------------------- Cartesian Forces: Max 0.000497752 RMS 0.000167929 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000327432 RMS 0.000119700 Search for a local minimum. Step number 15 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 DE= -9.81D-05 DEPred=-1.01D-04 R= 9.75D-01 SS= 1.41D+00 RLast= 2.26D-01 DXNew= 1.8428D+00 6.7819D-01 Trust test= 9.75D-01 RLast= 2.26D-01 DXMaxT set to 1.10D+00 Eigenvalues --- 0.00210 0.00296 0.00378 0.01673 0.01792 Eigenvalues --- 0.02685 0.02739 0.03251 0.03770 0.04068 Eigenvalues --- 0.04713 0.05357 0.05495 0.08804 0.09237 Eigenvalues --- 0.12712 0.13088 0.15412 0.15799 0.15961 Eigenvalues --- 0.15994 0.16008 0.16134 0.19168 0.21855 Eigenvalues --- 0.22140 0.24096 0.28120 0.28406 0.36000 Eigenvalues --- 0.36906 0.37084 0.37213 0.37231 0.37232 Eigenvalues --- 0.37241 0.37266 0.37427 0.37855 0.40112 Eigenvalues --- 0.54206 0.644761000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 RFO step: Lambda=-2.47532990D-06. DIIS coeffs: 0.83957 0.05637 0.02701 0.07705 Iteration 1 RMS(Cart)= 0.00623020 RMS(Int)= 0.00002530 Iteration 2 RMS(Cart)= 0.00003060 RMS(Int)= 0.00000568 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000568 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.04951 -0.00019 -0.00011 -0.00024 -0.00034 2.04916 R2 2.05416 0.00013 0.00008 0.00032 0.00040 2.05456 R3 2.93424 0.00033 0.00049 0.00062 0.00111 2.93535 R4 2.85031 0.00017 -0.00006 -0.00017 -0.00023 2.85008 R5 2.04753 0.00010 -0.00001 0.00029 0.00029 2.04782 R6 2.05407 -0.00017 -0.00055 0.00020 -0.00036 2.05371 R7 2.85161 0.00017 0.00015 -0.00008 0.00007 2.85167 R8 2.03518 0.00024 0.00035 0.00012 0.00047 2.03565 R9 2.48800 -0.00016 0.00017 -0.00057 -0.00040 2.48760 R10 2.03162 -0.00003 0.00000 0.00007 0.00007 2.03168 R11 2.48778 -0.00017 0.00012 -0.00061 -0.00049 2.48729 R12 2.02892 -0.00013 -0.00016 -0.00010 -0.00026 2.02866 R13 2.03068 0.00015 0.00028 0.00003 0.00031 2.03099 R14 2.02861 -0.00005 -0.00001 -0.00009 -0.00010 2.02851 R15 2.03028 0.00007 0.00009 0.00010 0.00019 2.03047 A1 1.87750 0.00000 -0.00054 -0.00009 -0.00062 1.87687 A2 1.90997 -0.00025 -0.00124 -0.00040 -0.00164 1.90833 A3 1.91539 -0.00003 0.00118 -0.00119 0.00000 1.91539 A4 1.89474 0.00010 0.00018 0.00128 0.00146 1.89620 A5 1.91563 -0.00017 0.00033 -0.00098 -0.00065 1.91498 A6 1.94911 0.00033 0.00003 0.00136 0.00139 1.95050 A7 1.90529 0.00000 -0.00017 0.00091 0.00073 1.90602 A8 1.89375 -0.00002 -0.00087 0.00034 -0.00053 1.89322 A9 1.95157 0.00014 -0.00085 0.00121 0.00037 1.95194 A10 1.88366 -0.00004 -0.00007 -0.00087 -0.00093 1.88273 A11 1.92378 0.00003 0.00153 -0.00080 0.00073 1.92451 A12 1.90431 -0.00010 0.00041 -0.00085 -0.00043 1.90388 A13 2.01240 0.00001 -0.00019 0.00010 -0.00010 2.01231 A14 2.18251 -0.00007 -0.00004 -0.00004 -0.00007 2.18243 A15 2.08825 0.00006 0.00022 -0.00004 0.00018 2.08844 A16 2.01761 -0.00016 -0.00071 -0.00052 -0.00121 2.01640 A17 2.17240 0.00025 0.00090 0.00053 0.00146 2.17386 A18 2.09309 -0.00009 -0.00028 -0.00003 -0.00028 2.09281 A19 2.12539 0.00000 -0.00033 0.00042 0.00009 2.12548 A20 2.12825 0.00005 0.00063 -0.00026 0.00037 2.12862 A21 2.02955 -0.00005 -0.00032 -0.00015 -0.00047 2.02908 A22 2.12682 -0.00006 -0.00008 -0.00011 -0.00019 2.12663 A23 2.12477 0.00012 0.00050 0.00022 0.00071 2.12548 A24 2.03159 -0.00006 -0.00042 -0.00010 -0.00053 2.03106 D1 1.17048 -0.00003 -0.00192 0.00004 -0.00188 1.16860 D2 -0.87823 0.00004 -0.00125 0.00039 -0.00087 -0.87909 D3 -2.97936 0.00009 -0.00068 0.00047 -0.00021 -2.97956 D4 -3.06820 -0.00010 -0.00315 0.00044 -0.00271 -3.07092 D5 1.16627 -0.00004 -0.00248 0.00078 -0.00170 1.16457 D6 -0.93486 0.00002 -0.00190 0.00086 -0.00104 -0.93590 D7 -0.95386 -0.00004 -0.00259 0.00093 -0.00166 -0.95552 D8 -3.00257 0.00003 -0.00193 0.00127 -0.00065 -3.00322 D9 1.17949 0.00008 -0.00135 0.00135 0.00001 1.17950 D10 -3.13568 0.00002 0.00586 -0.00462 0.00125 -3.13444 D11 -0.00852 -0.00003 0.00498 -0.00590 -0.00092 -0.00944 D12 1.08769 0.00013 0.00560 -0.00321 0.00240 1.09009 D13 -2.06833 0.00008 0.00472 -0.00449 0.00023 -2.06810 D14 -1.01448 -0.00009 0.00513 -0.00504 0.00009 -1.01439 D15 2.11269 -0.00015 0.00425 -0.00633 -0.00208 2.11061 D16 1.07433 0.00004 0.00658 0.00824 0.01482 1.08916 D17 -2.06016 -0.00002 0.00709 0.00477 0.01186 -2.04830 D18 -3.08612 0.00014 0.00684 0.00966 0.01651 -3.06961 D19 0.06257 0.00008 0.00734 0.00620 0.01354 0.07612 D20 -1.02062 0.00004 0.00792 0.00762 0.01554 -1.00508 D21 2.12808 -0.00002 0.00843 0.00415 0.01258 2.14065 D22 3.13782 0.00009 -0.00073 0.00375 0.00302 3.14085 D23 -0.00507 -0.00001 -0.00116 0.00106 -0.00010 -0.00517 D24 0.00362 0.00003 -0.00020 0.00014 -0.00006 0.00356 D25 -3.13928 -0.00007 -0.00064 -0.00254 -0.00318 3.14073 D26 -3.12875 -0.00012 -0.00129 -0.00299 -0.00428 -3.13303 D27 0.01223 -0.00003 -0.00117 0.00060 -0.00056 0.01167 D28 -0.00217 -0.00018 -0.00221 -0.00433 -0.00654 -0.00871 D29 3.13881 -0.00009 -0.00209 -0.00074 -0.00283 3.13598 Item Value Threshold Converged? Maximum Force 0.000327 0.000450 YES RMS Force 0.000120 0.000300 YES Maximum Displacement 0.021589 0.001800 NO RMS Displacement 0.006230 0.001200 NO Predicted change in Energy=-5.396382D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.427286 3.125186 1.670162 2 1 0 0.466873 2.686719 1.241113 3 1 0 -0.827012 2.415520 2.390338 4 6 0 -0.050622 4.433214 2.418484 5 1 0 0.281869 5.172355 1.699151 6 1 0 0.779838 4.220816 3.086546 7 6 0 -1.207097 4.971640 3.224628 8 1 0 -1.557806 4.327350 4.013485 9 6 0 -1.443585 3.375277 0.584229 10 1 0 -2.368484 3.817490 0.908098 11 6 0 -1.255233 3.107241 -0.690569 12 1 0 -2.007942 3.310969 -1.428386 13 1 0 -0.341955 2.670193 -1.051139 14 6 0 -1.791509 6.134127 3.024765 15 1 0 -2.613029 6.466646 3.630419 16 1 0 -1.469136 6.803569 2.248599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084370 0.000000 3 H 1.087226 1.751687 0.000000 4 C 1.553318 2.168928 2.162097 0.000000 5 H 2.166712 2.534248 3.050819 1.083660 0.000000 6 H 2.159559 2.420129 2.515108 1.086777 1.754498 7 C 2.536505 3.457944 2.715558 1.509041 2.141118 8 H 2.866083 3.804871 2.612233 2.197007 3.074830 9 C 1.508198 2.134353 2.136195 2.534575 2.729420 10 H 2.197334 3.070634 2.557087 2.834231 3.079902 11 C 2.501774 2.621809 3.186509 3.588245 3.512569 12 H 3.483387 3.693321 4.096227 4.459701 4.299939 13 H 2.760395 2.430821 3.484810 3.902743 3.770155 14 C 3.570683 4.490694 3.893686 2.508260 2.642188 15 H 4.448081 5.429772 4.597747 3.488489 3.712872 16 H 3.866592 4.659572 4.437047 2.767602 2.455356 6 7 8 9 10 6 H 0.000000 7 C 2.128547 0.000000 8 H 2.516971 1.077220 0.000000 9 C 3.452555 3.094513 3.560799 0.000000 10 H 3.849707 2.836758 3.249706 1.075119 0.000000 11 C 4.432625 4.336712 4.869122 1.316218 2.073528 12 H 5.383692 5.004969 5.554243 2.091232 2.417790 13 H 4.558869 4.932273 5.465792 2.094078 3.043308 14 C 3.205683 1.316381 2.072832 3.699800 3.190609 15 H 4.105008 2.091973 2.415951 4.494823 3.806424 16 H 3.525713 2.092190 3.042096 3.811032 3.394471 11 12 13 14 15 11 C 0.000000 12 H 1.073522 0.000000 13 H 1.074755 1.824397 0.000000 14 C 4.822172 5.277084 5.541935 0.000000 15 H 5.639162 5.992990 6.441104 1.073443 0.000000 16 H 4.727293 5.099880 5.407735 1.074481 1.825222 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.703281 0.958519 -0.261959 2 1 0 -1.363323 1.659328 0.237111 3 1 0 -0.537460 1.326667 -1.271429 4 6 0 0.659861 0.916904 0.481620 5 1 0 0.516624 0.484075 1.464707 6 1 0 1.011097 1.936780 0.614174 7 6 0 1.695510 0.134519 -0.288127 8 1 0 1.952456 0.536877 -1.253782 9 6 0 -1.352018 -0.401930 -0.316558 10 1 0 -0.771306 -1.173588 -0.788999 11 6 0 -2.537235 -0.684325 0.181380 12 1 0 -2.953770 -1.672093 0.124265 13 1 0 -3.143237 0.060021 0.664918 14 6 0 2.276277 -0.969140 0.133187 15 1 0 3.007891 -1.485646 -0.458624 16 1 0 2.046346 -1.399702 1.090401 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0071786 1.9307993 1.6599742 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6816852641 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. 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) = -231.692660649 A.U. after 9 cycles Convg = 0.6587D-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 0.000123311 0.000011414 0.000031216 2 1 0.000012871 0.000004423 0.000034818 3 1 0.000025513 0.000034662 -0.000009102 4 6 0.000017380 -0.000064625 -0.000100896 5 1 0.000010035 -0.000052669 -0.000023500 6 1 -0.000060510 -0.000001520 -0.000012221 7 6 0.000071590 0.000016362 0.000246504 8 1 -0.000027983 -0.000047980 0.000002402 9 6 -0.000157004 0.000105589 0.000014919 10 1 0.000002728 -0.000042687 -0.000023494 11 6 -0.000058533 -0.000138399 -0.000100916 12 1 0.000042896 0.000063729 0.000017851 13 1 0.000045997 0.000003516 -0.000018734 14 6 0.000012696 0.000152039 -0.000013163 15 1 -0.000042235 -0.000030197 -0.000033270 16 1 -0.000018751 -0.000013656 -0.000012415 ------------------------------------------------------------------- Cartesian Forces: Max 0.000246504 RMS 0.000067485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000161602 RMS 0.000050857 Search for a local minimum. Step number 16 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 DE= -4.88D-06 DEPred=-5.40D-06 R= 9.03D-01 SS= 1.41D+00 RLast= 3.68D-02 DXNew= 1.8428D+00 1.1038D-01 Trust test= 9.03D-01 RLast= 3.68D-02 DXMaxT set to 1.10D+00 Eigenvalues --- 0.00210 0.00269 0.00384 0.01680 0.01919 Eigenvalues --- 0.02684 0.03123 0.03269 0.03771 0.04063 Eigenvalues --- 0.04746 0.05337 0.05399 0.08796 0.09240 Eigenvalues --- 0.12575 0.13197 0.15494 0.15858 0.15961 Eigenvalues --- 0.15990 0.16015 0.16148 0.19816 0.21680 Eigenvalues --- 0.22141 0.23922 0.27889 0.28408 0.35390 Eigenvalues --- 0.36817 0.37032 0.37191 0.37219 0.37231 Eigenvalues --- 0.37238 0.37245 0.37333 0.37599 0.39022 Eigenvalues --- 0.54209 0.657161000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-4.13244641D-07. DIIS coeffs: 0.84858 0.12311 0.01036 0.00041 0.01754 Iteration 1 RMS(Cart)= 0.00186561 RMS(Int)= 0.00000239 Iteration 2 RMS(Cart)= 0.00000340 RMS(Int)= 0.00000112 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000112 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.04916 0.00000 0.00002 -0.00003 -0.00001 2.04915 R2 2.05456 -0.00004 -0.00005 0.00000 -0.00005 2.05451 R3 2.93535 -0.00002 -0.00015 -0.00007 -0.00023 2.93512 R4 2.85008 0.00016 0.00007 0.00043 0.00050 2.85058 R5 2.04782 -0.00002 -0.00004 0.00005 0.00001 2.04783 R6 2.05371 -0.00005 -0.00005 -0.00009 -0.00014 2.05357 R7 2.85167 0.00013 0.00005 0.00034 0.00039 2.85206 R8 2.03565 0.00004 0.00000 0.00016 0.00016 2.03581 R9 2.48760 0.00013 0.00009 0.00013 0.00023 2.48783 R10 2.03168 -0.00003 -0.00002 -0.00003 -0.00006 2.03162 R11 2.48729 0.00012 0.00011 0.00007 0.00018 2.48747 R12 2.02866 -0.00003 0.00001 -0.00011 -0.00010 2.02856 R13 2.03099 0.00004 0.00000 0.00014 0.00014 2.03114 R14 2.02851 0.00000 0.00001 -0.00001 0.00000 2.02851 R15 2.03047 -0.00001 -0.00001 0.00002 0.00001 2.03048 A1 1.87687 0.00001 0.00003 -0.00032 -0.00029 1.87658 A2 1.90833 -0.00005 0.00002 -0.00034 -0.00032 1.90801 A3 1.91539 -0.00001 0.00017 -0.00001 0.00016 1.91555 A4 1.89620 -0.00004 -0.00015 0.00011 -0.00004 1.89616 A5 1.91498 -0.00001 0.00021 -0.00009 0.00012 1.91510 A6 1.95050 0.00010 -0.00028 0.00062 0.00034 1.95084 A7 1.90602 -0.00009 -0.00012 -0.00011 -0.00023 1.90579 A8 1.89322 -0.00004 -0.00005 -0.00024 -0.00029 1.89293 A9 1.95194 0.00016 -0.00027 0.00081 0.00054 1.95248 A10 1.88273 0.00003 0.00015 -0.00034 -0.00019 1.88254 A11 1.92451 0.00001 0.00021 0.00033 0.00053 1.92504 A12 1.90388 -0.00008 0.00009 -0.00050 -0.00041 1.90347 A13 2.01231 0.00001 -0.00002 -0.00001 -0.00003 2.01228 A14 2.18243 -0.00004 -0.00001 -0.00018 -0.00019 2.18225 A15 2.08844 0.00003 0.00002 0.00018 0.00021 2.08864 A16 2.01640 0.00005 0.00007 0.00010 0.00017 2.01657 A17 2.17386 -0.00005 -0.00008 -0.00016 -0.00023 2.17362 A18 2.09281 0.00000 0.00000 0.00006 0.00006 2.09287 A19 2.12548 -0.00001 -0.00007 -0.00002 -0.00009 2.12539 A20 2.12862 0.00001 0.00005 0.00007 0.00012 2.12874 A21 2.02908 0.00001 0.00002 -0.00004 -0.00002 2.02906 A22 2.12663 -0.00001 0.00000 -0.00006 -0.00006 2.12658 A23 2.12548 0.00001 -0.00002 0.00011 0.00009 2.12557 A24 2.03106 0.00000 0.00002 -0.00005 -0.00003 2.03103 D1 1.16860 0.00000 -0.00003 0.00153 0.00150 1.17010 D2 -0.87909 0.00003 -0.00012 0.00213 0.00201 -0.87708 D3 -2.97956 0.00005 -0.00002 0.00240 0.00238 -2.97719 D4 -3.07092 -0.00004 -0.00006 0.00101 0.00095 -3.06997 D5 1.16457 -0.00001 -0.00015 0.00161 0.00146 1.16603 D6 -0.93590 0.00001 -0.00006 0.00189 0.00183 -0.93407 D7 -0.95552 -0.00002 -0.00008 0.00136 0.00129 -0.95424 D8 -3.00322 0.00001 -0.00016 0.00197 0.00180 -3.00142 D9 1.17950 0.00004 -0.00007 0.00224 0.00217 1.18166 D10 -3.13444 0.00000 0.00129 -0.00156 -0.00027 -3.13471 D11 -0.00944 0.00000 0.00120 -0.00163 -0.00043 -0.00987 D12 1.09009 0.00000 0.00103 -0.00111 -0.00008 1.09000 D13 -2.06810 0.00000 0.00094 -0.00118 -0.00025 -2.06835 D14 -1.01439 -0.00001 0.00125 -0.00159 -0.00034 -1.01472 D15 2.11061 -0.00001 0.00116 -0.00166 -0.00050 2.11012 D16 1.08916 -0.00002 -0.00065 0.00159 0.00095 1.09011 D17 -2.04830 0.00002 -0.00016 0.00339 0.00323 -2.04507 D18 -3.06961 -0.00002 -0.00083 0.00223 0.00140 -3.06821 D19 0.07612 0.00003 -0.00035 0.00403 0.00368 0.07980 D20 -1.00508 -0.00002 -0.00047 0.00171 0.00124 -1.00384 D21 2.14065 0.00002 0.00002 0.00351 0.00352 2.14418 D22 3.14085 -0.00007 -0.00054 -0.00205 -0.00259 3.13826 D23 -0.00517 0.00000 -0.00020 -0.00051 -0.00071 -0.00588 D24 0.00356 -0.00003 -0.00003 -0.00018 -0.00021 0.00334 D25 3.14073 0.00004 0.00031 0.00136 0.00167 -3.14079 D26 -3.13303 0.00006 0.00056 0.00110 0.00166 -3.13137 D27 0.01167 -0.00002 -0.00013 -0.00038 -0.00051 0.01116 D28 -0.00871 0.00006 0.00047 0.00102 0.00150 -0.00721 D29 3.13598 -0.00002 -0.00023 -0.00045 -0.00068 3.13531 Item Value Threshold Converged? Maximum Force 0.000162 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.006059 0.001800 NO RMS Displacement 0.001866 0.001200 NO Predicted change in Energy=-7.212928D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.428289 3.125358 1.670397 2 1 0 0.465779 2.685870 1.242213 3 1 0 -0.828766 2.416356 2.390769 4 6 0 -0.050509 4.433171 2.418282 5 1 0 0.281830 5.171918 1.698470 6 1 0 0.780577 4.220262 3.085282 7 6 0 -1.205500 4.972284 3.226476 8 1 0 -1.554599 4.328528 4.016598 9 6 0 -1.444032 3.375680 0.583628 10 1 0 -2.368852 3.818618 0.906633 11 6 0 -1.254820 3.107001 -0.691005 12 1 0 -2.006305 3.312212 -1.429582 13 1 0 -0.341286 2.669743 -1.050895 14 6 0 -1.791813 6.133696 3.025150 15 1 0 -2.613535 6.465827 3.630742 16 1 0 -1.471995 6.801788 2.246762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084365 0.000000 3 H 1.087199 1.751475 0.000000 4 C 1.553198 2.168582 2.161940 0.000000 5 H 2.166440 2.534253 3.050545 1.083663 0.000000 6 H 2.159183 2.418752 2.515236 1.086703 1.754322 7 C 2.537041 3.458057 2.715346 1.509247 2.141684 8 H 2.867203 3.804926 2.612768 2.197237 3.075305 9 C 1.508464 2.134701 2.136496 2.534986 2.729092 10 H 2.197665 3.070971 2.557511 2.835043 3.079698 11 C 2.501942 2.622050 3.186824 3.588420 3.512088 12 H 3.483522 3.693507 4.096857 4.459568 4.298695 13 H 2.760542 2.431041 3.485240 3.902489 3.769372 14 C 3.569966 4.490333 3.892110 2.508429 2.642933 15 H 4.447132 5.429117 4.595775 3.488675 3.713626 16 H 3.864927 4.658848 4.434693 2.767741 2.456218 6 7 8 9 10 6 H 0.000000 7 C 2.128374 0.000000 8 H 2.516371 1.077305 0.000000 9 C 3.452605 3.096884 3.564468 0.000000 10 H 3.850550 2.840071 3.254981 1.075089 0.000000 11 C 4.431991 4.339167 4.872733 1.316312 2.073623 12 H 5.382868 5.007595 5.558580 2.091218 2.417806 13 H 4.557483 4.934012 5.468381 2.094293 3.043494 14 C 3.206562 1.316501 2.073131 3.699816 3.190717 15 H 4.106103 2.092047 2.416252 4.494625 3.806357 16 H 3.527248 2.092354 3.042394 3.808545 3.391106 11 12 13 14 15 11 C 0.000000 12 H 1.073470 0.000000 13 H 1.074831 1.824407 0.000000 14 C 4.822764 5.277445 5.542306 0.000000 15 H 5.639620 5.993404 6.441359 1.073442 0.000000 16 H 4.725367 5.096875 5.406186 1.074485 1.825208 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.702680 0.958023 -0.262561 2 1 0 -1.362507 1.659772 0.235459 3 1 0 -0.535920 1.325517 -1.272086 4 6 0 0.659749 0.916531 0.482078 5 1 0 0.515549 0.483418 1.464903 6 1 0 1.010121 1.936518 0.615465 7 6 0 1.697240 0.135613 -0.287081 8 1 0 1.955755 0.539577 -1.251741 9 6 0 -1.352435 -0.402254 -0.316717 10 1 0 -0.772144 -1.174692 -0.788330 11 6 0 -2.538163 -0.683306 0.181015 12 1 0 -2.954808 -1.671071 0.125657 13 1 0 -3.143610 0.061742 0.664334 14 6 0 2.275840 -0.969864 0.132820 15 1 0 3.007126 -1.486485 -0.459296 16 1 0 2.043135 -1.402760 1.088314 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0081519 1.9300961 1.6594283 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6616650498 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. 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) = -231.692661136 A.U. after 9 cycles Convg = 0.4124D-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 -0.000014662 -0.000056290 0.000002974 2 1 -0.000005093 0.000011086 -0.000020406 3 1 -0.000007720 0.000021031 -0.000007078 4 6 0.000063543 0.000039631 0.000031410 5 1 -0.000040447 -0.000005759 0.000009929 6 1 0.000004705 -0.000012886 0.000005465 7 6 -0.000063397 -0.000001595 -0.000035492 8 1 0.000028701 0.000031384 -0.000010461 9 6 0.000019043 0.000029153 0.000001925 10 1 -0.000004383 -0.000027623 -0.000002223 11 6 0.000036231 0.000029362 -0.000006119 12 1 -0.000017005 -0.000010562 -0.000002647 13 1 -0.000019357 -0.000013020 0.000022090 14 6 -0.000012507 -0.000033872 -0.000034292 15 1 0.000010071 0.000007821 0.000023120 16 1 0.000022276 -0.000007860 0.000021808 ------------------------------------------------------------------- Cartesian Forces: Max 0.000063543 RMS 0.000025065 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000040379 RMS 0.000014268 Search for a local minimum. Step number 17 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 DE= -4.87D-07 DEPred=-7.21D-07 R= 6.75D-01 Trust test= 6.75D-01 RLast= 9.34D-03 DXMaxT set to 1.10D+00 Eigenvalues --- 0.00204 0.00279 0.00383 0.01754 0.01910 Eigenvalues --- 0.02676 0.03248 0.03311 0.03995 0.04513 Eigenvalues --- 0.04756 0.05340 0.05583 0.08805 0.09247 Eigenvalues --- 0.12778 0.13206 0.15481 0.15869 0.15956 Eigenvalues --- 0.15998 0.16038 0.16139 0.19677 0.21400 Eigenvalues --- 0.22162 0.23419 0.28130 0.28373 0.35148 Eigenvalues --- 0.36923 0.37097 0.37215 0.37220 0.37231 Eigenvalues --- 0.37244 0.37261 0.37436 0.37585 0.38439 Eigenvalues --- 0.54228 0.661781000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-4.12961471D-08. DIIS coeffs: 0.76885 0.21512 0.01406 0.00242 -0.00045 Iteration 1 RMS(Cart)= 0.00064243 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.04915 0.00000 0.00001 -0.00002 -0.00001 2.04914 R2 2.05451 -0.00002 0.00000 -0.00005 -0.00004 2.05446 R3 2.93512 0.00002 0.00003 0.00000 0.00002 2.93514 R4 2.85058 -0.00002 -0.00011 0.00011 0.00000 2.85059 R5 2.04783 -0.00002 -0.00001 -0.00004 -0.00005 2.04778 R6 2.05357 0.00001 0.00004 -0.00002 0.00002 2.05359 R7 2.85206 -0.00001 -0.00009 0.00010 0.00001 2.85207 R8 2.03581 -0.00004 -0.00004 -0.00003 -0.00007 2.03574 R9 2.48783 -0.00004 -0.00004 -0.00002 -0.00006 2.48777 R10 2.03162 -0.00001 0.00001 -0.00002 -0.00002 2.03161 R11 2.48747 -0.00001 -0.00003 0.00001 -0.00002 2.48745 R12 2.02856 0.00001 0.00003 -0.00001 0.00002 2.02858 R13 2.03114 -0.00002 -0.00004 0.00000 -0.00003 2.03110 R14 2.02851 0.00001 0.00000 0.00001 0.00001 2.02853 R15 2.03048 -0.00001 -0.00001 -0.00002 -0.00003 2.03045 A1 1.87658 0.00001 0.00007 0.00009 0.00016 1.87675 A2 1.90801 0.00000 0.00010 -0.00009 0.00001 1.90801 A3 1.91555 -0.00001 -0.00004 -0.00005 -0.00009 1.91546 A4 1.89616 0.00000 -0.00001 0.00000 -0.00001 1.89615 A5 1.91510 0.00000 -0.00001 -0.00003 -0.00004 1.91506 A6 1.95084 0.00001 -0.00010 0.00009 -0.00002 1.95082 A7 1.90579 0.00000 0.00004 -0.00013 -0.00008 1.90571 A8 1.89293 -0.00001 0.00007 0.00000 0.00007 1.89300 A9 1.95248 0.00000 -0.00013 0.00010 -0.00003 1.95245 A10 1.88254 0.00001 0.00006 0.00012 0.00018 1.88272 A11 1.92504 -0.00002 -0.00013 -0.00009 -0.00022 1.92482 A12 1.90347 0.00001 0.00010 0.00000 0.00010 1.90357 A13 2.01228 0.00000 0.00001 0.00002 0.00003 2.01230 A14 2.18225 -0.00001 0.00004 -0.00009 -0.00005 2.18220 A15 2.08864 0.00001 -0.00005 0.00007 0.00002 2.08866 A16 2.01657 0.00001 -0.00001 0.00009 0.00007 2.01665 A17 2.17362 -0.00002 0.00002 -0.00009 -0.00007 2.17355 A18 2.09287 0.00000 0.00000 0.00001 0.00000 2.09287 A19 2.12539 0.00000 0.00002 0.00001 0.00002 2.12541 A20 2.12874 -0.00002 -0.00003 -0.00006 -0.00009 2.12865 A21 2.02906 0.00001 0.00001 0.00006 0.00007 2.02913 A22 2.12658 0.00000 0.00002 -0.00001 0.00000 2.12658 A23 2.12557 -0.00002 -0.00003 -0.00005 -0.00008 2.12549 A24 2.03103 0.00001 0.00002 0.00006 0.00008 2.03111 D1 1.17010 0.00000 -0.00028 0.00012 -0.00016 1.16994 D2 -0.87708 -0.00001 -0.00041 0.00004 -0.00037 -0.87745 D3 -2.97719 -0.00002 -0.00050 -0.00002 -0.00052 -2.97770 D4 -3.06997 0.00002 -0.00014 0.00018 0.00004 -3.06993 D5 1.16603 0.00000 -0.00027 0.00010 -0.00017 1.16586 D6 -0.93407 -0.00001 -0.00036 0.00004 -0.00032 -0.93439 D7 -0.95424 0.00001 -0.00022 0.00019 -0.00003 -0.95427 D8 -3.00142 0.00000 -0.00036 0.00012 -0.00024 -3.00166 D9 1.18166 -0.00001 -0.00044 0.00005 -0.00039 1.18127 D10 -3.13471 -0.00001 0.00021 -0.00137 -0.00116 -3.13587 D11 -0.00987 0.00001 0.00033 -0.00102 -0.00069 -0.01056 D12 1.09000 -0.00001 0.00015 -0.00143 -0.00128 1.08872 D13 -2.06835 0.00000 0.00027 -0.00108 -0.00081 -2.06915 D14 -1.01472 -0.00001 0.00024 -0.00147 -0.00123 -1.01595 D15 2.11012 0.00000 0.00036 -0.00112 -0.00076 2.10936 D16 1.09011 0.00001 -0.00031 0.00035 0.00004 1.09015 D17 -2.04507 -0.00001 -0.00083 0.00019 -0.00064 -2.04571 D18 -3.06821 0.00000 -0.00044 0.00020 -0.00024 -3.06845 D19 0.07980 -0.00002 -0.00095 0.00003 -0.00092 0.07888 D20 -1.00384 0.00001 -0.00038 0.00029 -0.00009 -1.00393 D21 2.14418 -0.00001 -0.00089 0.00012 -0.00077 2.14340 D22 3.13826 0.00003 0.00057 0.00022 0.00079 3.13905 D23 -0.00588 -0.00001 0.00017 -0.00026 -0.00009 -0.00597 D24 0.00334 0.00001 0.00004 0.00005 0.00008 0.00343 D25 -3.14079 -0.00003 -0.00037 -0.00043 -0.00080 -3.14159 D26 -3.13137 -0.00002 -0.00034 -0.00006 -0.00040 -3.13177 D27 0.01116 0.00001 0.00012 -0.00007 0.00006 0.01121 D28 -0.00721 -0.00001 -0.00022 0.00030 0.00009 -0.00713 D29 3.13531 0.00003 0.00025 0.00029 0.00054 3.13585 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.003125 0.001800 NO RMS Displacement 0.000642 0.001200 YES Predicted change in Energy=-8.460958D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.428248 3.125172 1.670429 2 1 0 0.465829 2.685925 1.242029 3 1 0 -0.828545 2.416145 2.390841 4 6 0 -0.050639 4.433082 2.418255 5 1 0 0.281468 5.171799 1.698346 6 1 0 0.780422 4.220362 3.085363 7 6 0 -1.205833 4.972231 3.226147 8 1 0 -1.555061 4.328600 4.016261 9 6 0 -1.444182 3.375294 0.583788 10 1 0 -2.369522 3.816965 0.907010 11 6 0 -1.254693 3.107375 -0.690955 12 1 0 -2.006420 3.312038 -1.429452 13 1 0 -0.340809 2.670935 -1.050896 14 6 0 -1.791653 6.133884 3.024973 15 1 0 -2.613088 6.466386 3.630764 16 1 0 -1.471141 6.802121 2.247018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084361 0.000000 3 H 1.087175 1.751558 0.000000 4 C 1.553210 2.168595 2.161925 0.000000 5 H 2.166370 2.534123 3.050460 1.083636 0.000000 6 H 2.159251 2.418955 2.515220 1.086713 1.754424 7 C 2.537031 3.458088 2.715448 1.509253 2.141511 8 H 2.867207 3.805094 2.612910 2.197231 3.075151 9 C 1.508466 2.134632 2.136450 2.534985 2.729018 10 H 2.197710 3.070945 2.557081 2.835609 3.080510 11 C 2.501891 2.621878 3.186984 3.588096 3.511466 12 H 3.483505 3.693351 4.096908 4.459447 4.298403 13 H 2.760359 2.430718 3.485449 3.901841 3.768273 14 C 3.570156 4.490383 3.892465 2.508379 2.642609 15 H 4.447488 5.429334 4.596352 3.488645 3.713307 16 H 3.865234 4.658854 4.435133 2.767579 2.455734 6 7 8 9 10 6 H 0.000000 7 C 2.128459 0.000000 8 H 2.516499 1.077266 0.000000 9 C 3.452662 3.096624 3.564121 0.000000 10 H 3.850987 2.840283 3.254621 1.075081 0.000000 11 C 4.431817 4.338636 4.872319 1.316303 2.073608 12 H 5.382852 5.007173 5.558140 2.091231 2.417819 13 H 4.557029 4.933288 5.467937 2.094217 3.043428 14 C 3.206367 1.316470 2.073084 3.699992 3.191836 15 H 4.105849 2.092027 2.416228 4.495025 3.807570 16 H 3.526732 2.092267 3.042298 3.809226 3.393210 11 12 13 14 15 11 C 0.000000 12 H 1.073480 0.000000 13 H 1.074813 1.824439 0.000000 14 C 4.822469 5.277390 5.541631 0.000000 15 H 5.639631 5.993642 6.441012 1.073450 0.000000 16 H 4.725429 5.097415 5.405607 1.074469 1.825244 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.702814 0.958173 -0.262497 2 1 0 -1.362696 1.659607 0.235885 3 1 0 -0.536111 1.325971 -1.271895 4 6 0 0.659671 0.916480 0.482056 5 1 0 0.515458 0.483031 1.464701 6 1 0 1.010178 1.936407 0.615613 7 6 0 1.696979 0.135429 -0.287226 8 1 0 1.955506 0.539370 -1.251849 9 6 0 -1.352483 -0.402128 -0.317104 10 1 0 -0.772722 -1.174131 -0.790060 11 6 0 -2.537816 -0.683544 0.181340 12 1 0 -2.954650 -1.671204 0.125340 13 1 0 -3.142862 0.061233 0.665538 14 6 0 2.275909 -0.969745 0.132922 15 1 0 3.007572 -1.486125 -0.458953 16 1 0 2.043661 -1.402141 1.088735 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0074679 1.9302142 1.6595809 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6640344139 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. 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) = -231.692661221 A.U. after 8 cycles Convg = 0.3892D-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 -0.000010759 -0.000020665 -0.000008477 2 1 -0.000000859 0.000002404 -0.000006235 3 1 -0.000001239 0.000003193 -0.000002134 4 6 0.000013195 0.000026003 0.000006909 5 1 -0.000006523 -0.000000632 0.000001542 6 1 -0.000005035 -0.000004639 0.000000026 7 6 -0.000000790 -0.000008786 0.000003413 8 1 0.000001700 0.000002665 -0.000005313 9 6 0.000000818 -0.000005547 0.000013506 10 1 0.000002547 -0.000001585 -0.000001316 11 6 0.000013571 0.000006689 -0.000007431 12 1 -0.000003552 -0.000000852 -0.000000457 13 1 -0.000005023 -0.000003059 0.000004457 14 6 0.000008221 0.000013075 0.000007035 15 1 -0.000003577 -0.000002582 -0.000002244 16 1 -0.000002695 -0.000005683 -0.000003281 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026003 RMS 0.000007547 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000021340 RMS 0.000004119 Search for a local minimum. Step number 18 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 DE= -8.46D-08 DEPred=-8.46D-08 R= 1.00D+00 Trust test= 1.00D+00 RLast= 3.29D-03 DXMaxT set to 1.10D+00 Eigenvalues --- 0.00203 0.00282 0.00383 0.01770 0.01941 Eigenvalues --- 0.02706 0.03227 0.03520 0.03998 0.04691 Eigenvalues --- 0.04739 0.05350 0.05437 0.08815 0.09273 Eigenvalues --- 0.12677 0.13172 0.15331 0.15879 0.15954 Eigenvalues --- 0.15986 0.16006 0.16139 0.19522 0.21265 Eigenvalues --- 0.22169 0.23534 0.28327 0.28413 0.34919 Eigenvalues --- 0.36830 0.37060 0.37209 0.37214 0.37232 Eigenvalues --- 0.37237 0.37248 0.37350 0.37558 0.37768 Eigenvalues --- 0.54259 0.663911000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda= 0.00000000D+00. DIIS coeffs: 0.95031 0.02891 0.01716 0.00334 0.00028 Iteration 1 RMS(Cart)= 0.00006566 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.04914 0.00000 0.00000 0.00000 0.00000 2.04915 R2 2.05446 0.00000 0.00000 -0.00001 -0.00001 2.05445 R3 2.93514 0.00002 0.00000 0.00006 0.00006 2.93520 R4 2.85059 -0.00001 -0.00001 -0.00003 -0.00004 2.85055 R5 2.04778 0.00000 0.00000 -0.00001 -0.00001 2.04776 R6 2.05359 0.00000 0.00000 -0.00001 -0.00001 2.05358 R7 2.85207 0.00000 -0.00001 0.00000 -0.00001 2.85207 R8 2.03574 -0.00001 0.00000 -0.00002 -0.00002 2.03572 R9 2.48777 0.00000 0.00000 0.00000 0.00000 2.48777 R10 2.03161 0.00000 0.00000 -0.00001 -0.00001 2.03160 R11 2.48745 0.00000 0.00000 0.00001 0.00001 2.48746 R12 2.02858 0.00000 0.00000 0.00001 0.00001 2.02859 R13 2.03110 0.00000 0.00000 -0.00001 -0.00001 2.03109 R14 2.02853 0.00000 0.00000 0.00000 0.00000 2.02853 R15 2.03045 0.00000 0.00000 -0.00001 -0.00001 2.03045 A1 1.87675 0.00000 0.00000 0.00005 0.00005 1.87680 A2 1.90801 0.00000 0.00001 -0.00002 -0.00001 1.90801 A3 1.91546 -0.00001 0.00000 -0.00006 -0.00006 1.91540 A4 1.89615 0.00000 0.00000 0.00002 0.00002 1.89617 A5 1.91506 0.00000 0.00000 0.00001 0.00001 1.91507 A6 1.95082 0.00000 -0.00001 0.00001 0.00000 1.95082 A7 1.90571 0.00000 0.00001 0.00000 0.00000 1.90571 A8 1.89300 0.00000 0.00000 -0.00004 -0.00003 1.89296 A9 1.95245 0.00000 -0.00001 0.00001 0.00000 1.95245 A10 1.88272 0.00000 0.00000 0.00007 0.00006 1.88278 A11 1.92482 0.00000 0.00000 -0.00003 -0.00003 1.92479 A12 1.90357 0.00000 0.00001 0.00000 0.00000 1.90357 A13 2.01230 0.00000 0.00000 0.00001 0.00001 2.01231 A14 2.18220 0.00000 0.00001 -0.00003 -0.00002 2.18218 A15 2.08866 0.00000 -0.00001 0.00002 0.00002 2.08868 A16 2.01665 0.00000 0.00000 0.00002 0.00002 2.01666 A17 2.17355 -0.00001 0.00000 -0.00003 -0.00003 2.17352 A18 2.09287 0.00000 0.00000 0.00001 0.00001 2.09288 A19 2.12541 0.00000 0.00000 0.00000 0.00000 2.12541 A20 2.12865 0.00000 0.00000 -0.00002 -0.00002 2.12863 A21 2.02913 0.00000 0.00000 0.00002 0.00002 2.02915 A22 2.12658 0.00000 0.00000 0.00000 0.00000 2.12658 A23 2.12549 0.00000 0.00000 -0.00002 -0.00002 2.12547 A24 2.03111 0.00000 0.00000 0.00002 0.00002 2.03113 D1 1.16994 0.00000 -0.00001 0.00003 0.00001 1.16996 D2 -0.87745 0.00000 -0.00002 -0.00003 -0.00005 -0.87749 D3 -2.97770 0.00000 -0.00002 -0.00001 -0.00002 -2.97773 D4 -3.06993 0.00000 -0.00001 0.00009 0.00008 -3.06986 D5 1.16586 0.00000 -0.00001 0.00003 0.00002 1.16588 D6 -0.93439 0.00000 -0.00002 0.00005 0.00004 -0.93435 D7 -0.95427 0.00000 -0.00002 0.00011 0.00010 -0.95417 D8 -3.00166 0.00000 -0.00002 0.00006 0.00004 -3.00162 D9 1.18127 0.00000 -0.00002 0.00008 0.00006 1.18133 D10 -3.13587 0.00000 0.00008 -0.00010 -0.00002 -3.13589 D11 -0.01056 0.00000 0.00007 -0.00016 -0.00009 -0.01065 D12 1.08872 0.00000 0.00007 -0.00013 -0.00005 1.08867 D13 -2.06915 0.00000 0.00007 -0.00019 -0.00012 -2.06928 D14 -1.01595 0.00000 0.00008 -0.00016 -0.00008 -1.01602 D15 2.10936 0.00000 0.00008 -0.00022 -0.00014 2.10921 D16 1.09015 0.00000 -0.00006 0.00007 0.00001 1.09015 D17 -2.04571 0.00000 -0.00007 0.00004 -0.00002 -2.04573 D18 -3.06845 0.00000 -0.00006 0.00005 -0.00001 -3.06846 D19 0.07888 0.00000 -0.00007 0.00003 -0.00004 0.07884 D20 -1.00393 0.00000 -0.00006 0.00011 0.00005 -1.00388 D21 2.14340 0.00000 -0.00007 0.00009 0.00002 2.14342 D22 3.13905 0.00000 0.00000 -0.00011 -0.00010 3.13895 D23 -0.00597 0.00001 0.00002 0.00016 0.00018 -0.00579 D24 0.00343 0.00000 0.00000 -0.00013 -0.00014 0.00329 D25 -3.14159 0.00001 0.00001 0.00013 0.00014 -3.14145 D26 -3.13177 0.00000 0.00000 -0.00005 -0.00005 -3.13182 D27 0.01121 0.00001 0.00001 0.00018 0.00019 0.01140 D28 -0.00713 0.00000 -0.00001 -0.00011 -0.00012 -0.00725 D29 3.13585 0.00000 0.00000 0.00011 0.00012 3.13597 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000149 0.001800 YES RMS Displacement 0.000066 0.001200 YES Predicted change in Energy=-4.832645D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0844 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0872 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5532 -DE/DX = 0.0 ! ! R4 R(1,9) 1.5085 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0836 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0867 -DE/DX = 0.0 ! ! R7 R(4,7) 1.5093 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0773 -DE/DX = 0.0 ! ! R9 R(7,14) 1.3165 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0751 -DE/DX = 0.0 ! ! R11 R(9,11) 1.3163 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0735 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0748 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0735 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0745 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.5298 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.3211 -DE/DX = 0.0 ! ! A3 A(2,1,9) 109.7476 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.6414 -DE/DX = 0.0 ! ! A5 A(3,1,9) 109.725 -DE/DX = 0.0 ! ! A6 A(4,1,9) 111.7738 -DE/DX = 0.0 ! ! A7 A(1,4,5) 109.189 -DE/DX = 0.0 ! ! A8 A(1,4,6) 108.4607 -DE/DX = 0.0 ! ! A9 A(1,4,7) 111.8673 -DE/DX = 0.0 ! ! A10 A(5,4,6) 107.872 -DE/DX = 0.0 ! ! A11 A(5,4,7) 110.284 -DE/DX = 0.0 ! ! A12 A(6,4,7) 109.0666 -DE/DX = 0.0 ! ! A13 A(4,7,8) 115.2966 -DE/DX = 0.0 ! ! A14 A(4,7,14) 125.0311 -DE/DX = 0.0 ! ! A15 A(8,7,14) 119.6716 -DE/DX = 0.0 ! ! A16 A(1,9,10) 115.5454 -DE/DX = 0.0 ! ! A17 A(1,9,11) 124.5354 -DE/DX = 0.0 ! ! A18 A(10,9,11) 119.9127 -DE/DX = 0.0 ! ! A19 A(9,11,12) 121.7769 -DE/DX = 0.0 ! ! A20 A(9,11,13) 121.9625 -DE/DX = 0.0 ! ! A21 A(12,11,13) 116.2606 -DE/DX = 0.0 ! ! A22 A(7,14,15) 121.8439 -DE/DX = 0.0 ! ! A23 A(7,14,16) 121.7818 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.374 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 67.0328 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -50.274 -DE/DX = 0.0 ! ! D3 D(2,1,4,7) -170.6098 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) -175.8943 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) 66.799 -DE/DX = 0.0 ! ! D6 D(3,1,4,7) -53.5368 -DE/DX = 0.0 ! ! D7 D(9,1,4,5) -54.6756 -DE/DX = 0.0 ! ! D8 D(9,1,4,6) -171.9823 -DE/DX = 0.0 ! ! D9 D(9,1,4,7) 67.6819 -DE/DX = 0.0 ! ! D10 D(2,1,9,10) -179.6718 -DE/DX = 0.0 ! ! D11 D(2,1,9,11) -0.605 -DE/DX = 0.0 ! ! D12 D(3,1,9,10) 62.3793 -DE/DX = 0.0 ! ! D13 D(3,1,9,11) -118.5538 -DE/DX = 0.0 ! ! D14 D(4,1,9,10) -58.2095 -DE/DX = 0.0 ! ! D15 D(4,1,9,11) 120.8573 -DE/DX = 0.0 ! ! D16 D(1,4,7,8) 62.4608 -DE/DX = 0.0 ! ! D17 D(1,4,7,14) -117.2105 -DE/DX = 0.0 ! ! D18 D(5,4,7,8) -175.8094 -DE/DX = 0.0 ! ! D19 D(5,4,7,14) 4.5193 -DE/DX = 0.0 ! ! D20 D(6,4,7,8) -57.5207 -DE/DX = 0.0 ! ! D21 D(6,4,7,14) 122.808 -DE/DX = 0.0 ! ! D22 D(4,7,14,15) 179.8544 -DE/DX = 0.0 ! ! D23 D(4,7,14,16) -0.3419 -DE/DX = 0.0 ! ! D24 D(8,7,14,15) 0.1965 -DE/DX = 0.0 ! ! D25 D(8,7,14,16) -179.9998 -DE/DX = 0.0 ! ! D26 D(1,9,11,12) -179.437 -DE/DX = 0.0 ! ! D27 D(1,9,11,13) 0.6424 -DE/DX = 0.0 ! ! D28 D(10,9,11,12) -0.4084 -DE/DX = 0.0 ! ! D29 D(10,9,11,13) 179.671 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.428248 3.125172 1.670429 2 1 0 0.465829 2.685925 1.242029 3 1 0 -0.828545 2.416145 2.390841 4 6 0 -0.050639 4.433082 2.418255 5 1 0 0.281468 5.171799 1.698346 6 1 0 0.780422 4.220362 3.085363 7 6 0 -1.205833 4.972231 3.226147 8 1 0 -1.555061 4.328600 4.016261 9 6 0 -1.444182 3.375294 0.583788 10 1 0 -2.369522 3.816965 0.907010 11 6 0 -1.254693 3.107375 -0.690955 12 1 0 -2.006420 3.312038 -1.429452 13 1 0 -0.340809 2.670935 -1.050896 14 6 0 -1.791653 6.133884 3.024973 15 1 0 -2.613088 6.466386 3.630764 16 1 0 -1.471141 6.802121 2.247018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084361 0.000000 3 H 1.087175 1.751558 0.000000 4 C 1.553210 2.168595 2.161925 0.000000 5 H 2.166370 2.534123 3.050460 1.083636 0.000000 6 H 2.159251 2.418955 2.515220 1.086713 1.754424 7 C 2.537031 3.458088 2.715448 1.509253 2.141511 8 H 2.867207 3.805094 2.612910 2.197231 3.075151 9 C 1.508466 2.134632 2.136450 2.534985 2.729018 10 H 2.197710 3.070945 2.557081 2.835609 3.080510 11 C 2.501891 2.621878 3.186984 3.588096 3.511466 12 H 3.483505 3.693351 4.096908 4.459447 4.298403 13 H 2.760359 2.430718 3.485449 3.901841 3.768273 14 C 3.570156 4.490383 3.892465 2.508379 2.642609 15 H 4.447488 5.429334 4.596352 3.488645 3.713307 16 H 3.865234 4.658854 4.435133 2.767579 2.455734 6 7 8 9 10 6 H 0.000000 7 C 2.128459 0.000000 8 H 2.516499 1.077266 0.000000 9 C 3.452662 3.096624 3.564121 0.000000 10 H 3.850987 2.840283 3.254621 1.075081 0.000000 11 C 4.431817 4.338636 4.872319 1.316303 2.073608 12 H 5.382852 5.007173 5.558140 2.091231 2.417819 13 H 4.557029 4.933288 5.467937 2.094217 3.043428 14 C 3.206367 1.316470 2.073084 3.699992 3.191836 15 H 4.105849 2.092027 2.416228 4.495025 3.807570 16 H 3.526732 2.092267 3.042298 3.809226 3.393210 11 12 13 14 15 11 C 0.000000 12 H 1.073480 0.000000 13 H 1.074813 1.824439 0.000000 14 C 4.822469 5.277390 5.541631 0.000000 15 H 5.639631 5.993642 6.441012 1.073450 0.000000 16 H 4.725429 5.097415 5.405607 1.074469 1.825244 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.702814 0.958173 -0.262497 2 1 0 -1.362696 1.659607 0.235885 3 1 0 -0.536111 1.325971 -1.271895 4 6 0 0.659671 0.916480 0.482056 5 1 0 0.515458 0.483031 1.464701 6 1 0 1.010178 1.936407 0.615613 7 6 0 1.696979 0.135429 -0.287226 8 1 0 1.955506 0.539370 -1.251849 9 6 0 -1.352483 -0.402128 -0.317104 10 1 0 -0.772722 -1.174131 -0.790060 11 6 0 -2.537816 -0.683544 0.181340 12 1 0 -2.954650 -1.671204 0.125340 13 1 0 -3.142862 0.061233 0.665538 14 6 0 2.275909 -0.969745 0.132922 15 1 0 3.007572 -1.486125 -0.458953 16 1 0 2.043661 -1.402141 1.088735 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0074679 1.9302142 1.6595809 ********************************************************************** 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 -- -11.17353 -11.16858 -11.16831 -11.16781 -11.15878 Alpha occ. eigenvalues -- -11.15412 -1.09976 -1.04993 -0.97708 -0.86554 Alpha occ. eigenvalues -- -0.76630 -0.74784 -0.65285 -0.63719 -0.60048 Alpha occ. eigenvalues -- -0.59747 -0.54805 -0.52246 -0.50762 -0.47398 Alpha occ. eigenvalues -- -0.46478 -0.36990 -0.35246 Alpha virt. eigenvalues -- 0.18423 0.19629 0.29151 0.30099 0.30627 Alpha virt. eigenvalues -- 0.30957 0.33291 0.35808 0.36382 0.37591 Alpha virt. eigenvalues -- 0.38115 0.38940 0.43553 0.50523 0.52540 Alpha virt. eigenvalues -- 0.59832 0.60601 0.86675 0.87430 0.94276 Alpha virt. eigenvalues -- 0.95010 0.96970 1.01303 1.02700 1.04079 Alpha virt. eigenvalues -- 1.08678 1.10366 1.11575 1.11996 1.14074 Alpha virt. eigenvalues -- 1.17226 1.19478 1.29575 1.31552 1.34792 Alpha virt. eigenvalues -- 1.34971 1.38375 1.40007 1.40322 1.43619 Alpha virt. eigenvalues -- 1.44692 1.53736 1.59660 1.63880 1.66024 Alpha virt. eigenvalues -- 1.73924 1.77061 2.01322 2.08158 2.33002 Alpha virt. eigenvalues -- 2.48421 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.462622 0.393965 0.383745 0.248849 -0.041346 -0.044835 2 H 0.393965 0.491665 -0.023287 -0.037510 -0.000745 -0.002192 3 H 0.383745 -0.023287 0.514268 -0.048722 0.003158 -0.000458 4 C 0.248849 -0.037510 -0.048722 5.455956 0.388730 0.386853 5 H -0.041346 -0.000745 0.003158 0.388730 0.489425 -0.021924 6 H -0.044835 -0.002192 -0.000458 0.386853 -0.021924 0.503827 7 C -0.091481 0.003525 -0.001454 0.270166 -0.048852 -0.048691 8 H 0.000038 -0.000037 0.001979 -0.040632 0.002209 -0.000654 9 C 0.265665 -0.050600 -0.048372 -0.090468 -0.000314 0.004085 10 H -0.039532 0.002172 -0.000047 -0.001727 0.000339 0.000020 11 C -0.080351 0.001973 0.000663 0.000541 0.000862 -0.000026 12 H 0.002671 0.000058 -0.000066 -0.000070 -0.000011 0.000001 13 H -0.001840 0.002396 0.000083 0.000012 0.000046 -0.000001 14 C 0.000615 -0.000048 0.000180 -0.078895 0.001849 0.001059 15 H -0.000071 0.000001 0.000000 0.002579 0.000054 -0.000063 16 H 0.000001 0.000000 0.000006 -0.001786 0.002247 0.000055 7 8 9 10 11 12 1 C -0.091481 0.000038 0.265665 -0.039532 -0.080351 0.002671 2 H 0.003525 -0.000037 -0.050600 0.002172 0.001973 0.000058 3 H -0.001454 0.001979 -0.048372 -0.000047 0.000663 -0.000066 4 C 0.270166 -0.040632 -0.090468 -0.001727 0.000541 -0.000070 5 H -0.048852 0.002209 -0.000314 0.000339 0.000862 -0.000011 6 H -0.048691 -0.000654 0.004085 0.000020 -0.000026 0.000001 7 C 5.288884 0.397756 -0.000170 0.004261 0.000198 0.000001 8 H 0.397756 0.460409 0.000154 0.000078 0.000000 0.000000 9 C -0.000170 0.000154 5.290693 0.394985 0.544572 -0.051774 10 H 0.004261 0.000078 0.394985 0.441877 -0.038970 -0.001941 11 C 0.000198 0.000000 0.544572 -0.038970 5.195724 0.396779 12 H 0.000001 0.000000 -0.051774 -0.001941 0.396779 0.467845 13 H -0.000001 0.000000 -0.054817 0.002189 0.399795 -0.021973 14 C 0.541981 -0.041059 0.000109 0.001674 0.000054 0.000000 15 H -0.051579 -0.002096 0.000002 0.000035 0.000000 0.000000 16 H -0.054376 0.002299 0.000066 0.000050 0.000004 0.000000 13 14 15 16 1 C -0.001840 0.000615 -0.000071 0.000001 2 H 0.002396 -0.000048 0.000001 0.000000 3 H 0.000083 0.000180 0.000000 0.000006 4 C 0.000012 -0.078895 0.002579 -0.001786 5 H 0.000046 0.001849 0.000054 0.002247 6 H -0.000001 0.001059 -0.000063 0.000055 7 C -0.000001 0.541981 -0.051579 -0.054376 8 H 0.000000 -0.041059 -0.002096 0.002299 9 C -0.054817 0.000109 0.000002 0.000066 10 H 0.002189 0.001674 0.000035 0.000050 11 C 0.399795 0.000054 0.000000 0.000004 12 H -0.021973 0.000000 0.000000 0.000000 13 H 0.472548 0.000000 0.000000 0.000000 14 C 0.000000 5.195644 0.395995 0.399406 15 H 0.000000 0.395995 0.466347 -0.021371 16 H 0.000000 0.399406 -0.021371 0.464954 Mulliken atomic charges: 1 1 C -0.458715 2 H 0.218665 3 H 0.218324 4 C -0.453877 5 H 0.224272 6 H 0.222945 7 C -0.210167 8 H 0.219557 9 C -0.203816 10 H 0.234539 11 C -0.421820 12 H 0.208481 13 H 0.201564 14 C -0.418565 15 H 0.210167 16 H 0.208445 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.021726 4 C -0.006659 7 C 0.009390 9 C 0.030723 11 C -0.011775 14 C 0.000047 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 772.0361 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1589 Y= 0.2969 Z= -0.0515 Tot= 0.3407 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0489 YY= -37.4381 ZZ= -39.2185 XY= -0.8902 XZ= -2.1007 YZ= -0.1632 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1471 YY= 1.4637 ZZ= -0.3166 XY= -0.8902 XZ= -2.1007 YZ= -0.1632 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.7492 YYY= -0.4724 ZZZ= -0.0848 XYY= -0.1311 XXY= -4.9273 XXZ= 1.0548 XZZ= 4.0072 YZZ= 0.8153 YYZ= 0.1328 XYZ= -1.8094 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -768.8259 YYYY= -212.9040 ZZZZ= -90.0007 XXXY= -11.2247 XXXZ= -30.2833 YYYX= 2.8071 YYYZ= 1.4231 ZZZX= -2.5781 ZZZY= -2.9704 XXYY= -148.5295 XXZZ= -145.8701 YYZZ= -50.9612 XXYZ= 1.2987 YYXZ= 0.0221 ZZXY= -3.3548 N-N= 2.176640344139D+02 E-N=-9.735448202180D+02 KE= 2.312810156445D+02 1|1|UNPC-XINLONG|FOpt|RHF|3-21G|C6H10|ZHOU|13-Feb-2014|0||# opt hf/3-2 1g geom=connectivity||Title Card Required||0,1|C,-0.4282484834,3.12517 1723,1.670428659|H,0.4658289575,2.6859253952,1.242028937|H,-0.82854474 78,2.416145322,2.3908413828|C,-0.0506392615,4.4330818547,2.418255111|H ,0.2814682181,5.1717988519,1.6983461853|H,0.7804220349,4.2203615813,3. 0853625157|C,-1.2058332731,4.9722313459,3.2261470529|H,-1.5550610981,4 .3285997726,4.0162610571|C,-1.4441819395,3.3752939666,0.5837877839|H,- 2.3695222089,3.8169645115,0.9070100203|C,-1.2546932328,3.1073749447,-0 .6909546594|H,-2.006420023,3.3120376549,-1.4294521419|H,-0.3408088114, 2.670934938,-1.0508956411|C,-1.7916532695,6.1338840651,3.0249731369|H, -2.6130882458,6.4663857182,3.6307637543|H,-1.4711406259,6.8021213646,2 .2470175862||Version=IA32W-G09RevA.02|State=1-A|HF=-231.6926612|RMSD=3 .892e-009|RMSF=7.547e-006|Dipole=0.0703802,-0.0329058,0.1092306|Quadru pole=0.5696125,-0.833704,0.2640915,-1.3729645,-0.7673308,-0.92582|PG=C 01 [X(C6H10)]||@ SCHOPENHAUER'S LAW OF ENTROPY IF YOU PUT A SPOONFUL OF WINE IN A BARREL FULL OF SEWAGE, YOU GET SEWAGE. IF YOU PUT A SPOONFUL OF SEWAGE IN A BARREL FULL OF WINE, YOU GET SEWAGE. Job cpu time: 0 days 0 hours 2 minutes 45.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 13 12:36:26 2014.