Entering Link 1 = C:\G09W\l1.exe PID= 5292. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 26-Nov-2012 ****************************************** %mem=250MB %chk=C:\Users\dk2710\Dropbox\Labs\Computational\2\Hexadiene\Hexadiene Gauche 3\H exadieneGauche3Opt3.chk -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 1.2165 -1.44401 -0.88131 H 0.28331 -1.406 -1.41313 H 1.85953 -2.27304 -1.10824 C 1.55399 -0.52253 -0.00384 H 2.50078 -0.59327 0.50181 C 0.68874 0.65649 0.37159 H -0.23963 0.62613 -0.18962 H 0.44341 0.60292 1.42672 C 1.3864 2.01727 0.08836 H 2.31927 2.04394 0.64222 H 0.75465 2.81725 0.45894 C 1.65621 2.22996 -1.38193 H 2.22967 1.46345 -1.87253 C 1.23102 3.26573 -2.07427 H 1.43652 3.36961 -3.12271 H 0.66151 4.05613 -1.62031 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0748 estimate D2E/DX2 ! ! R2 R(1,3) 1.0734 estimate D2E/DX2 ! ! R3 R(1,4) 1.3164 estimate D2E/DX2 ! ! R4 R(4,5) 1.0757 estimate D2E/DX2 ! ! R5 R(4,6) 1.5099 estimate D2E/DX2 ! ! R6 R(6,7) 1.0852 estimate D2E/DX2 ! ! R7 R(6,8) 1.0846 estimate D2E/DX2 ! ! R8 R(6,9) 1.5552 estimate D2E/DX2 ! ! R9 R(9,10) 1.0852 estimate D2E/DX2 ! ! R10 R(9,11) 1.0846 estimate D2E/DX2 ! ! R11 R(9,12) 1.5099 estimate D2E/DX2 ! ! R12 R(12,13) 1.0757 estimate D2E/DX2 ! ! R13 R(12,14) 1.3164 estimate D2E/DX2 ! ! R14 R(14,15) 1.0734 estimate D2E/DX2 ! ! R15 R(14,16) 1.0748 estimate D2E/DX2 ! ! A1 A(2,1,3) 116.2844 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.8477 estimate D2E/DX2 ! ! A3 A(3,1,4) 121.8675 estimate D2E/DX2 ! ! A4 A(1,4,5) 119.534 estimate D2E/DX2 ! ! A5 A(1,4,6) 124.4324 estimate D2E/DX2 ! ! A6 A(5,4,6) 116.0314 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.8646 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.448 estimate D2E/DX2 ! ! A9 A(4,6,9) 112.3893 estimate D2E/DX2 ! ! A10 A(7,6,8) 107.951 estimate D2E/DX2 ! ! A11 A(7,6,9) 108.3036 estimate D2E/DX2 ! ! A12 A(8,6,9) 108.7747 estimate D2E/DX2 ! ! A13 A(6,9,10) 108.3109 estimate D2E/DX2 ! ! A14 A(6,9,11) 108.774 estimate D2E/DX2 ! ! A15 A(6,9,12) 112.3804 estimate D2E/DX2 ! ! A16 A(10,9,11) 107.9499 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.8715 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.4447 estimate D2E/DX2 ! ! A19 A(9,12,13) 116.0407 estimate D2E/DX2 ! ! A20 A(9,12,14) 124.42 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.5372 estimate D2E/DX2 ! ! A22 A(12,14,15) 121.8704 estimate D2E/DX2 ! ! A23 A(12,14,16) 121.8455 estimate D2E/DX2 ! ! A24 A(15,14,16) 116.2838 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -179.5398 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 1.0232 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.2202 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -179.2168 estimate D2E/DX2 ! ! D5 D(1,4,6,7) -0.1574 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 118.2087 estimate D2E/DX2 ! ! D7 D(1,4,6,9) -120.82 estimate D2E/DX2 ! ! D8 D(5,4,6,7) -179.6122 estimate D2E/DX2 ! ! D9 D(5,4,6,8) -61.2461 estimate D2E/DX2 ! ! D10 D(5,4,6,9) 59.7252 estimate D2E/DX2 ! ! D11 D(4,6,9,10) -57.9215 estimate D2E/DX2 ! ! D12 D(4,6,9,11) -175.0092 estimate D2E/DX2 ! ! D13 D(4,6,9,12) 63.6441 estimate D2E/DX2 ! ! D14 D(7,6,9,10) -179.4791 estimate D2E/DX2 ! ! D15 D(7,6,9,11) 63.4332 estimate D2E/DX2 ! ! D16 D(7,6,9,12) -57.9135 estimate D2E/DX2 ! ! D17 D(8,6,9,10) 63.4356 estimate D2E/DX2 ! ! D18 D(8,6,9,11) -53.6521 estimate D2E/DX2 ! ! D19 D(8,6,9,12) -174.9988 estimate D2E/DX2 ! ! D20 D(6,9,12,13) -55.6789 estimate D2E/DX2 ! ! D21 D(6,9,12,14) 123.78 estimate D2E/DX2 ! ! D22 D(10,9,12,13) 64.9919 estimate D2E/DX2 ! ! D23 D(10,9,12,14) -115.5492 estimate D2E/DX2 ! ! D24 D(11,9,12,13) -176.6412 estimate D2E/DX2 ! ! D25 D(11,9,12,14) 2.8177 estimate D2E/DX2 ! ! D26 D(9,12,14,15) -179.2039 estimate D2E/DX2 ! ! D27 D(9,12,14,16) 1.0053 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 0.2373 estimate D2E/DX2 ! ! D29 D(13,12,14,16) -179.5535 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.216505 -1.444015 -0.881306 2 1 0 0.283306 -1.406002 -1.413134 3 1 0 1.859528 -2.273036 -1.108243 4 6 0 1.553987 -0.522534 -0.003844 5 1 0 2.500783 -0.593274 0.501811 6 6 0 0.688738 0.656489 0.371585 7 1 0 -0.239632 0.626131 -0.189624 8 1 0 0.443413 0.602925 1.426717 9 6 0 1.386401 2.017271 0.088357 10 1 0 2.319265 2.043941 0.642220 11 1 0 0.754647 2.817246 0.458944 12 6 0 1.656208 2.229961 -1.381926 13 1 0 2.229673 1.463454 -1.872527 14 6 0 1.231018 3.265728 -2.074270 15 1 0 1.436522 3.369612 -3.122715 16 1 0 0.661512 4.056132 -1.620306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074778 0.000000 3 H 1.073432 1.824605 0.000000 4 C 1.316420 2.093142 2.092203 0.000000 5 H 2.070300 3.040517 2.413521 1.075692 0.000000 6 C 2.502077 2.757438 3.484646 1.509867 2.205079 7 H 2.623788 2.428992 3.695336 2.137993 3.078133 8 H 3.180346 3.482265 4.086876 2.132261 2.553255 9 C 3.598557 3.897447 4.479112 2.546997 2.868404 10 H 3.962707 4.502412 4.681002 2.754967 2.647181 11 H 4.490871 4.643561 5.439468 3.465147 3.831772 12 C 3.733906 3.886651 4.515886 3.079900 3.497489 13 H 3.234564 3.497594 3.831775 2.809390 3.152953 14 C 4.858503 4.812517 5.657397 4.329191 4.810447 15 H 5.314444 5.201832 6.006372 4.988982 5.474879 16 H 5.577254 5.479130 6.461875 4.936967 5.431692 6 7 8 9 10 6 C 0.000000 7 H 1.085241 0.000000 8 H 1.084600 1.754892 0.000000 9 C 1.555211 2.157899 2.163518 0.000000 10 H 2.157982 3.041399 2.492145 1.085224 0.000000 11 H 2.163526 2.492030 2.436528 1.084623 1.754885 12 C 2.546883 2.754644 3.465053 1.509889 2.138087 13 H 2.839315 3.103343 3.849187 2.205196 2.582430 14 C 3.617237 3.561204 4.468529 2.501948 3.171177 15 H 4.486685 4.351919 5.416470 3.484583 4.087954 16 H 3.940298 3.824111 4.610484 2.757163 3.451968 11 12 13 14 15 11 H 0.000000 12 C 2.132257 0.000000 13 H 3.073144 1.075679 0.000000 14 C 2.616341 1.316412 2.070315 0.000000 15 H 3.687593 2.092226 2.413606 1.073433 0.000000 16 H 2.422147 2.093119 3.040514 1.074784 1.824605 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 2.306166 -0.947026 0.155979 2 1 0 2.127669 -1.309153 1.152047 3 1 0 3.021612 -1.494445 -0.427738 4 6 0 1.678756 0.106513 -0.322948 5 1 0 1.880610 0.432388 -1.328022 6 6 0 0.676008 0.928024 0.451206 7 1 0 0.554120 0.517363 1.448327 8 1 0 1.041608 1.944296 0.550627 9 6 0 -0.718445 0.962760 -0.236527 10 1 0 -0.595264 1.364766 -1.236991 11 1 0 -1.364018 1.635942 0.317069 12 6 0 -1.358697 -0.402826 -0.307364 13 1 0 -0.779536 -1.171585 -0.787642 14 6 0 -2.545698 -0.694398 0.181464 15 1 0 -2.956798 -1.684036 0.119230 16 1 0 -3.158541 0.046177 0.662225 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0425723 1.9120199 1.6470450 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.3932106788 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.692411654 A.U. after 12 cycles Convg = 0.2598D-08 -V/T = 2.0018 ********************************************************************** 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 -- -11.17332 -11.16870 -11.16834 -11.16805 -11.15874 Alpha occ. eigenvalues -- -11.15417 -1.09916 -1.05018 -0.97721 -0.86465 Alpha occ. eigenvalues -- -0.76747 -0.74698 -0.65330 -0.63546 -0.60128 Alpha occ. eigenvalues -- -0.59787 -0.55021 -0.52162 -0.50438 -0.47612 Alpha occ. eigenvalues -- -0.46456 -0.36903 -0.35318 Alpha virt. eigenvalues -- 0.18471 0.19557 0.29223 0.29883 0.30702 Alpha virt. eigenvalues -- 0.31005 0.33079 0.36004 0.36411 0.37603 Alpha virt. eigenvalues -- 0.38136 0.38947 0.43700 0.50138 0.52818 Alpha virt. eigenvalues -- 0.59819 0.60519 0.86303 0.87842 0.94409 Alpha virt. eigenvalues -- 0.95288 0.97038 1.01268 1.02647 1.03834 Alpha virt. eigenvalues -- 1.08446 1.10465 1.11686 1.11970 1.14109 Alpha virt. eigenvalues -- 1.17408 1.19548 1.29572 1.31646 1.34787 Alpha virt. eigenvalues -- 1.35132 1.38541 1.39840 1.40703 1.43580 Alpha virt. eigenvalues -- 1.44598 1.52078 1.59652 1.64342 1.65721 Alpha virt. eigenvalues -- 1.74137 1.76954 2.01563 2.08494 2.31159 Alpha virt. eigenvalues -- 2.48890 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.195206 0.399511 0.395894 0.542147 -0.041264 -0.079709 2 H 0.399511 0.465124 -0.021498 -0.054253 0.002289 -0.001810 3 H 0.395894 -0.021498 0.466978 -0.051683 -0.002051 0.002632 4 C 0.542147 -0.054253 -0.051683 5.289620 0.397774 0.270754 5 H -0.041264 0.002289 -0.002051 0.397774 0.458804 -0.039365 6 C -0.079709 -0.001810 0.002632 0.270754 -0.039365 5.449200 7 H 0.001828 0.002305 0.000067 -0.050067 0.002199 0.388520 8 H 0.000745 0.000068 -0.000064 -0.048547 -0.000387 0.387172 9 C 0.000831 0.000012 -0.000072 -0.088079 -0.000082 0.249704 10 H 0.000117 0.000004 0.000001 -0.001204 0.001890 -0.049330 11 H -0.000052 0.000000 0.000001 0.003515 -0.000031 -0.038285 12 C 0.000047 0.000046 0.000002 -0.000908 0.000163 -0.086660 13 H 0.001426 0.000034 0.000034 0.004368 0.000089 -0.002030 14 C 0.000046 0.000002 0.000000 0.000176 -0.000001 0.000830 15 H 0.000000 0.000000 0.000000 0.000001 0.000000 -0.000067 16 H 0.000000 0.000000 0.000000 -0.000001 0.000000 0.000002 7 8 9 10 11 12 1 C 0.001828 0.000745 0.000831 0.000117 -0.000052 0.000047 2 H 0.002305 0.000068 0.000012 0.000004 0.000000 0.000046 3 H 0.000067 -0.000064 -0.000072 0.000001 0.000001 0.000002 4 C -0.050067 -0.048547 -0.088079 -0.001204 0.003515 -0.000908 5 H 0.002199 -0.000387 -0.000082 0.001890 -0.000031 0.000163 6 C 0.388520 0.387172 0.249704 -0.049330 -0.038285 -0.086660 7 H 0.493496 -0.021940 -0.043047 0.003293 -0.001077 0.000129 8 H -0.021940 0.501726 -0.044180 -0.000798 -0.001902 0.003923 9 C -0.043047 -0.044180 5.456922 0.382984 0.394023 0.267213 10 H 0.003293 -0.000798 0.382984 0.515108 -0.022592 -0.048611 11 H -0.001077 -0.001902 0.394023 -0.022592 0.492341 -0.051262 12 C 0.000129 0.003923 0.267213 -0.048611 -0.051262 5.288081 13 H 0.000308 0.000026 -0.038389 0.000169 0.002136 0.395046 14 C 0.000747 -0.000028 -0.080162 0.000427 0.001886 0.544261 15 H -0.000009 0.000001 0.002653 -0.000066 0.000061 -0.051549 16 H 0.000037 -0.000001 -0.001803 0.000099 0.002418 -0.055112 13 14 15 16 1 C 0.001426 0.000046 0.000000 0.000000 2 H 0.000034 0.000002 0.000000 0.000000 3 H 0.000034 0.000000 0.000000 0.000000 4 C 0.004368 0.000176 0.000001 -0.000001 5 H 0.000089 -0.000001 0.000000 0.000000 6 C -0.002030 0.000830 -0.000067 0.000002 7 H 0.000308 0.000747 -0.000009 0.000037 8 H 0.000026 -0.000028 0.000001 -0.000001 9 C -0.038389 -0.080162 0.002653 -0.001803 10 H 0.000169 0.000427 -0.000066 0.000099 11 H 0.002136 0.001886 0.000061 0.002418 12 C 0.395046 0.544261 -0.051549 -0.055112 13 H 0.442071 -0.039678 -0.001936 0.002216 14 C -0.039678 5.196534 0.396783 0.399750 15 H -0.001936 0.396783 0.467283 -0.021938 16 H 0.002216 0.399750 -0.021938 0.472989 Mulliken atomic charges: 1 1 C -0.416773 2 H 0.208166 3 H 0.209759 4 C -0.213614 5 H 0.219972 6 C -0.451559 7 H 0.223209 8 H 0.224186 9 C -0.458528 10 H 0.218509 11 H 0.218822 12 C -0.204810 13 H 0.234109 14 C -0.421575 15 H 0.208783 16 H 0.201344 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.001152 4 C 0.006358 6 C -0.004164 9 C -0.021198 12 C 0.029299 14 C -0.011447 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 776.6419 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1570 Y= 0.2932 Z= -0.0517 Tot= 0.3365 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0333 YY= -37.5987 ZZ= -39.0267 XY= -0.9704 XZ= -1.9261 YZ= -0.0458 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1471 YY= 1.2875 ZZ= -0.1405 XY= -0.9704 XZ= -1.9261 YZ= -0.0458 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.9743 YYY= -0.2823 ZZZ= -0.1704 XYY= -0.3047 XXY= -5.4649 XXZ= 1.7225 XZZ= 4.3666 YZZ= 0.7666 YYZ= 0.0295 XYZ= -1.7718 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -776.8328 YYYY= -212.3075 ZZZZ= -89.1671 XXXY= -12.5368 XXXZ= -27.9553 YYYX= 3.5041 YYYZ= 1.7894 ZZZX= -2.2800 ZZZY= -2.8570 XXYY= -149.7654 XXZZ= -146.4330 YYZZ= -50.8672 XXYZ= 1.3984 YYXZ= 0.0868 ZZXY= -3.9043 N-N= 2.173932106788D+02 E-N=-9.730006480031D+02 KE= 2.312774087840D+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 0.000679327 -0.000142574 -0.001084218 2 1 -0.000006752 -0.000174102 0.000581383 3 1 0.000179524 0.000076426 -0.000138422 4 6 -0.002192420 -0.000602268 0.000143697 5 1 0.000651449 0.000572605 0.001146556 6 6 -0.000597282 0.002135067 -0.005688142 7 1 0.000259194 -0.001120377 0.001163846 8 1 0.000300558 0.000306114 0.001285538 9 6 -0.000678924 -0.001444337 0.000660246 10 1 0.001407367 0.000887349 0.000394554 11 1 0.001121298 0.000293859 0.000639512 12 6 -0.000136355 -0.000662779 -0.000471814 13 1 -0.000548553 -0.000396706 0.000944035 14 6 -0.000302088 0.000287345 0.000599420 15 1 0.000470471 0.000127683 0.000141196 16 1 -0.000606815 -0.000143304 -0.000317387 ------------------------------------------------------------------- Cartesian Forces: Max 0.005688142 RMS 0.001137369 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002439182 RMS 0.000734900 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 -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00635 0.00635 0.01699 0.01699 Eigenvalues --- 0.03194 0.03194 0.03194 0.03195 0.04113 Eigenvalues --- 0.04114 0.05437 0.05437 0.09232 0.09234 Eigenvalues --- 0.12775 0.12776 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21991 0.21991 Eigenvalues --- 0.22000 0.22000 0.27213 0.31362 0.31364 Eigenvalues --- 0.35368 0.35370 0.35441 0.35444 0.36520 Eigenvalues --- 0.36521 0.36632 0.36633 0.36800 0.36800 Eigenvalues --- 0.62832 0.62834 RFO step: Lambda=-4.76201248D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05137301 RMS(Int)= 0.00099548 Iteration 2 RMS(Cart)= 0.00210516 RMS(Int)= 0.00003185 Iteration 3 RMS(Cart)= 0.00000238 RMS(Int)= 0.00003184 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003184 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03104 -0.00029 0.00000 -0.00079 -0.00079 2.03025 R2 2.02849 0.00008 0.00000 0.00021 0.00021 2.02870 R3 2.48767 0.00038 0.00000 0.00060 0.00060 2.48827 R4 2.03276 0.00107 0.00000 0.00294 0.00294 2.03570 R5 2.85324 -0.00035 0.00000 -0.00110 -0.00110 2.85214 R6 2.05081 -0.00079 0.00000 -0.00224 -0.00224 2.04857 R7 2.04960 0.00117 0.00000 0.00329 0.00329 2.05289 R8 2.93892 -0.00107 0.00000 -0.00391 -0.00391 2.93501 R9 2.05078 0.00143 0.00000 0.00405 0.00405 2.05482 R10 2.04964 -0.00022 0.00000 -0.00061 -0.00061 2.04903 R11 2.85328 -0.00118 0.00000 -0.00377 -0.00377 2.84951 R12 2.03274 -0.00044 0.00000 -0.00120 -0.00120 2.03153 R13 2.48766 0.00013 0.00000 0.00021 0.00021 2.48787 R14 2.02849 -0.00004 0.00000 -0.00010 -0.00010 2.02840 R15 2.03105 0.00008 0.00000 0.00022 0.00022 2.03127 A1 2.02955 0.00013 0.00000 0.00080 0.00080 2.03034 A2 2.12664 -0.00014 0.00000 -0.00086 -0.00087 2.12577 A3 2.12699 0.00001 0.00000 0.00009 0.00008 2.12707 A4 2.08626 0.00005 0.00000 0.00188 0.00185 2.08811 A5 2.17175 0.00177 0.00000 0.00806 0.00803 2.17979 A6 2.02513 -0.00182 0.00000 -0.00982 -0.00985 2.01528 A7 1.91750 0.00005 0.00000 0.00683 0.00677 1.92427 A8 1.91023 0.00005 0.00000 -0.00959 -0.00970 1.90052 A9 1.96156 -0.00089 0.00000 -0.00409 -0.00420 1.95736 A10 1.88410 -0.00025 0.00000 -0.00090 -0.00082 1.88328 A11 1.89025 0.00154 0.00000 0.01878 0.01877 1.90902 A12 1.89848 -0.00047 0.00000 -0.01085 -0.01094 1.88754 A13 1.89038 0.00139 0.00000 0.00923 0.00921 1.89960 A14 1.89846 0.00097 0.00000 0.00640 0.00639 1.90485 A15 1.96141 -0.00244 0.00000 -0.01027 -0.01025 1.95116 A16 1.88408 -0.00088 0.00000 -0.00675 -0.00678 1.87730 A17 1.91762 0.00029 0.00000 -0.00118 -0.00115 1.91647 A18 1.91017 0.00072 0.00000 0.00272 0.00274 1.91292 A19 2.02529 -0.00104 0.00000 -0.00641 -0.00641 2.01888 A20 2.17154 0.00010 0.00000 0.00045 0.00045 2.17198 A21 2.08632 0.00094 0.00000 0.00593 0.00593 2.09224 A22 2.12704 -0.00034 0.00000 -0.00209 -0.00209 2.12495 A23 2.12661 0.00042 0.00000 0.00259 0.00259 2.12919 A24 2.02953 -0.00008 0.00000 -0.00049 -0.00049 2.02904 D1 -3.13356 -0.00032 0.00000 -0.00619 -0.00617 -3.13973 D2 0.01786 -0.00058 0.00000 -0.02135 -0.02137 -0.00351 D3 0.00384 -0.00006 0.00000 0.00175 0.00178 0.00562 D4 -3.12792 -0.00032 0.00000 -0.01340 -0.01343 -3.14135 D5 -0.00275 0.00083 0.00000 0.03852 0.03851 0.03576 D6 2.06313 0.00058 0.00000 0.03573 0.03568 2.09881 D7 -2.10871 -0.00057 0.00000 0.01265 0.01266 -2.09605 D8 -3.13482 0.00056 0.00000 0.02379 0.02382 -3.11101 D9 -1.06895 0.00032 0.00000 0.02100 0.02099 -1.04796 D10 1.04240 -0.00083 0.00000 -0.00207 -0.00203 1.04037 D11 -1.01092 0.00084 0.00000 0.09231 0.09232 -0.91860 D12 -3.05449 0.00060 0.00000 0.09176 0.09174 -2.96275 D13 1.11080 0.00060 0.00000 0.09058 0.09057 1.20137 D14 -3.13250 0.00029 0.00000 0.07344 0.07343 -3.05907 D15 1.10712 0.00005 0.00000 0.07289 0.07285 1.17997 D16 -1.01078 0.00005 0.00000 0.07171 0.07168 -0.93910 D17 1.10716 0.00000 0.00000 0.07008 0.07014 1.17730 D18 -0.93641 -0.00025 0.00000 0.06953 0.06956 -0.86685 D19 -3.05431 -0.00024 0.00000 0.06835 0.06839 -2.98592 D20 -0.97178 -0.00017 0.00000 -0.01640 -0.01642 -0.98820 D21 2.16037 -0.00023 0.00000 -0.02015 -0.02016 2.14021 D22 1.13432 0.00018 0.00000 -0.01233 -0.01233 1.12200 D23 -2.01671 0.00012 0.00000 -0.01608 -0.01607 -2.03278 D24 -3.08297 -0.00029 0.00000 -0.01962 -0.01963 -3.10260 D25 0.04918 -0.00035 0.00000 -0.02337 -0.02337 0.02581 D26 -3.12770 -0.00039 0.00000 -0.01106 -0.01105 -3.13875 D27 0.01755 -0.00052 0.00000 -0.01535 -0.01534 0.00220 D28 0.00414 -0.00046 0.00000 -0.01499 -0.01500 -0.01086 D29 -3.13380 -0.00060 0.00000 -0.01929 -0.01929 3.13009 Item Value Threshold Converged? Maximum Force 0.002439 0.000450 NO RMS Force 0.000735 0.000300 NO Maximum Displacement 0.145351 0.001800 NO RMS Displacement 0.051822 0.001200 NO Predicted change in Energy=-2.531127D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.239153 -1.458086 -0.866462 2 1 0 0.332235 -1.421042 -1.441250 3 1 0 1.888478 -2.292013 -1.054715 4 6 0 1.535238 -0.533253 0.022816 5 1 0 2.455261 -0.603832 0.578727 6 6 0 0.674455 0.664736 0.341903 7 1 0 -0.239658 0.635712 -0.240106 8 1 0 0.402257 0.632309 1.393089 9 6 0 1.413271 2.004495 0.074601 10 1 0 2.367519 1.989277 0.595699 11 1 0 0.829263 2.820611 0.485200 12 6 0 1.639106 2.235054 -1.398351 13 1 0 2.178965 1.461184 -1.913514 14 6 0 1.211583 3.289117 -2.061229 15 1 0 1.394998 3.408119 -3.112109 16 1 0 0.659748 4.077640 -1.582561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074362 0.000000 3 H 1.073544 1.824799 0.000000 4 C 1.316737 2.092576 2.092627 0.000000 5 H 2.072978 3.042265 2.416470 1.077247 0.000000 6 C 2.507071 2.765361 3.488088 1.509285 2.199232 7 H 2.638786 2.449499 3.710003 2.141463 3.077263 8 H 3.189940 3.500662 4.092952 2.125989 2.531019 9 C 3.592406 3.898813 4.467790 2.541204 2.853639 10 H 3.910938 4.463386 4.613328 2.717360 2.594649 11 H 4.505801 4.685069 5.443546 3.458410 3.792022 12 C 3.752619 3.882884 4.546933 3.113522 3.554465 13 H 3.240633 3.455528 3.861141 2.853338 3.248369 14 C 4.895321 4.831483 5.711416 4.365605 4.865302 15 H 5.361638 5.219390 6.080123 5.038038 5.553574 16 H 5.611842 5.510240 6.508524 4.960247 5.459965 6 7 8 9 10 6 C 0.000000 7 H 1.084057 0.000000 8 H 1.086340 1.754821 0.000000 9 C 1.553143 2.169051 2.154867 0.000000 10 H 2.164552 3.054191 2.517826 1.087365 0.000000 11 H 2.166171 2.538197 2.407335 1.084298 1.752015 12 C 2.534745 2.725652 3.448293 1.507895 2.137107 13 H 2.825737 3.054740 3.844133 2.198653 2.571106 14 C 3.598740 3.530318 4.432376 2.500541 3.175695 15 H 4.469399 4.313553 5.384001 3.482185 4.087389 16 H 3.918124 3.802366 4.559726 2.758970 3.467356 11 12 13 14 15 11 H 0.000000 12 C 2.132249 0.000000 13 H 3.069783 1.075042 0.000000 14 C 2.617245 1.316524 2.073400 0.000000 15 H 3.688611 2.091085 2.416979 1.073382 0.000000 16 H 2.425798 2.094804 3.043582 1.074902 1.824382 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 2.322617 -0.941988 0.134189 2 1 0 2.126366 -1.357463 1.105333 3 1 0 3.057224 -1.449976 -0.461458 4 6 0 1.698948 0.133645 -0.299226 5 1 0 1.921528 0.519676 -1.279990 6 6 0 0.657301 0.900108 0.478880 7 1 0 0.522102 0.459292 1.459993 8 1 0 1.001563 1.921275 0.616122 9 6 0 -0.708858 0.945147 -0.258571 10 1 0 -0.549790 1.310055 -1.270452 11 1 0 -1.361400 1.649938 0.244581 12 6 0 -1.366556 -0.411058 -0.302005 13 1 0 -0.784831 -1.196690 -0.749325 14 6 0 -2.565136 -0.673038 0.175495 15 1 0 -2.991134 -1.656906 0.123725 16 1 0 -3.171524 0.083905 0.638900 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1959603 1.8891974 1.6380003 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.3244108057 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.692611512 A.U. after 11 cycles Convg = 0.4265D-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 0.000321852 0.000020807 0.000098066 2 1 -0.000055859 0.000072325 -0.000056534 3 1 -0.000009859 0.000063469 0.000076563 4 6 -0.000049764 0.000101128 -0.001247940 5 1 -0.000208541 0.000077411 0.000291485 6 6 0.000534274 0.000014751 0.001038378 7 1 0.000297292 0.000234950 0.000234293 8 1 -0.000441180 -0.000249037 0.000376945 9 6 -0.000957770 -0.000381518 -0.000548561 10 1 -0.000207918 -0.000311494 -0.000059497 11 1 0.000255279 0.000195076 0.000163657 12 6 0.000176657 0.000658296 -0.000324166 13 1 0.000328123 -0.000114730 0.000132531 14 6 -0.000104500 -0.000361752 -0.000118079 15 1 -0.000184031 -0.000059146 -0.000128788 16 1 0.000305945 0.000039463 0.000071647 ------------------------------------------------------------------- Cartesian Forces: Max 0.001247940 RMS 0.000366754 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001136199 RMS 0.000292620 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -2.00D-04 DEPred=-2.53D-04 R= 7.90D-01 SS= 1.41D+00 RLast= 2.53D-01 DXNew= 5.0454D-01 7.6035D-01 Trust test= 7.90D-01 RLast= 2.53D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Eigenvalues --- 0.00292 0.00578 0.00637 0.01699 0.01715 Eigenvalues --- 0.03175 0.03194 0.03194 0.03276 0.04014 Eigenvalues --- 0.04889 0.05409 0.05435 0.09151 0.09203 Eigenvalues --- 0.12730 0.13036 0.15336 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16030 0.20112 0.21989 Eigenvalues --- 0.21997 0.22612 0.27099 0.31351 0.31559 Eigenvalues --- 0.35038 0.35397 0.35437 0.35527 0.36499 Eigenvalues --- 0.36563 0.36632 0.36657 0.36800 0.36811 Eigenvalues --- 0.62832 0.62895 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-1.74518042D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.86019 0.13981 Iteration 1 RMS(Cart)= 0.02503798 RMS(Int)= 0.00011077 Iteration 2 RMS(Cart)= 0.00022470 RMS(Int)= 0.00000637 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000637 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03025 0.00008 0.00011 -0.00004 0.00007 2.03032 R2 2.02870 -0.00007 -0.00003 -0.00010 -0.00013 2.02858 R3 2.48827 -0.00025 -0.00008 -0.00016 -0.00025 2.48803 R4 2.03570 -0.00003 -0.00041 0.00078 0.00037 2.03607 R5 2.85214 -0.00009 0.00015 -0.00057 -0.00042 2.85172 R6 2.04857 -0.00038 0.00031 -0.00159 -0.00127 2.04730 R7 2.05289 0.00048 -0.00046 0.00214 0.00168 2.05456 R8 2.93501 -0.00033 0.00055 -0.00220 -0.00166 2.93336 R9 2.05482 -0.00021 -0.00057 0.00068 0.00012 2.05494 R10 2.04903 0.00007 0.00009 -0.00001 0.00008 2.04911 R11 2.84951 0.00046 0.00053 0.00016 0.00069 2.85020 R12 2.03153 0.00018 0.00017 0.00008 0.00025 2.03178 R13 2.48787 -0.00022 -0.00003 -0.00024 -0.00027 2.48760 R14 2.02840 0.00009 0.00001 0.00018 0.00019 2.02859 R15 2.03127 -0.00010 -0.00003 -0.00016 -0.00019 2.03108 A1 2.03034 0.00008 -0.00011 0.00066 0.00055 2.03089 A2 2.12577 -0.00002 0.00012 -0.00037 -0.00025 2.12552 A3 2.12707 -0.00006 -0.00001 -0.00029 -0.00030 2.12676 A4 2.08811 0.00002 -0.00026 0.00099 0.00073 2.08884 A5 2.17979 0.00048 -0.00112 0.00421 0.00309 2.18288 A6 2.01528 -0.00049 0.00138 -0.00520 -0.00382 2.01146 A7 1.92427 0.00039 -0.00095 0.00047 -0.00048 1.92379 A8 1.90052 0.00034 0.00136 0.00147 0.00285 1.90337 A9 1.95736 -0.00114 0.00059 -0.00579 -0.00519 1.95217 A10 1.88328 -0.00026 0.00011 -0.00097 -0.00087 1.88241 A11 1.90902 -0.00009 -0.00262 0.00120 -0.00143 1.90759 A12 1.88754 0.00080 0.00153 0.00384 0.00539 1.89293 A13 1.89960 -0.00027 -0.00129 -0.00165 -0.00294 1.89665 A14 1.90485 0.00029 -0.00089 0.00589 0.00500 1.90985 A15 1.95116 -0.00014 0.00143 -0.00348 -0.00207 1.94909 A16 1.87730 -0.00005 0.00095 -0.00242 -0.00146 1.87584 A17 1.91647 0.00000 0.00016 -0.00302 -0.00288 1.91359 A18 1.91292 0.00018 -0.00038 0.00471 0.00432 1.91724 A19 2.01888 -0.00045 0.00090 -0.00393 -0.00303 2.01585 A20 2.17198 0.00049 -0.00006 0.00202 0.00196 2.17394 A21 2.09224 -0.00004 -0.00083 0.00186 0.00103 2.09328 A22 2.12495 0.00009 0.00029 -0.00012 0.00017 2.12512 A23 2.12919 -0.00011 -0.00036 0.00017 -0.00019 2.12900 A24 2.02904 0.00002 0.00007 -0.00005 0.00002 2.02906 D1 -3.13973 0.00002 0.00086 -0.00201 -0.00115 -3.14088 D2 -0.00351 0.00007 0.00299 -0.00370 -0.00071 -0.00423 D3 0.00562 -0.00001 -0.00025 -0.00028 -0.00053 0.00509 D4 -3.14135 0.00005 0.00188 -0.00198 -0.00010 -3.14145 D5 0.03576 -0.00014 -0.00538 0.02538 0.02000 0.05576 D6 2.09881 -0.00002 -0.00499 0.02535 0.02037 2.11918 D7 -2.09605 0.00049 -0.00177 0.02750 0.02573 -2.07032 D8 -3.11101 -0.00008 -0.00333 0.02376 0.02042 -3.09058 D9 -1.04796 0.00003 -0.00293 0.02374 0.02080 -1.02716 D10 1.04037 0.00054 0.00028 0.02588 0.02616 1.06653 D11 -0.91860 -0.00021 -0.01291 -0.00671 -0.01962 -0.93822 D12 -2.96275 -0.00016 -0.01283 -0.00619 -0.01901 -2.98175 D13 1.20137 -0.00048 -0.01266 -0.01387 -0.02652 1.17485 D14 -3.05907 0.00013 -0.01027 -0.00423 -0.01450 -3.07357 D15 1.17997 0.00018 -0.01018 -0.00371 -0.01389 1.16607 D16 -0.93910 -0.00015 -0.01002 -0.01139 -0.02141 -0.96051 D17 1.17730 0.00004 -0.00981 -0.00590 -0.01572 1.16158 D18 -0.86685 0.00009 -0.00972 -0.00538 -0.01511 -0.88196 D19 -2.98592 -0.00024 -0.00956 -0.01306 -0.02263 -3.00854 D20 -0.98820 0.00025 0.00230 -0.00570 -0.00341 -0.99161 D21 2.14021 0.00020 0.00282 -0.00958 -0.00676 2.13345 D22 1.12200 -0.00019 0.00172 -0.01214 -0.01041 1.11158 D23 -2.03278 -0.00024 0.00225 -0.01601 -0.01376 -2.04654 D24 -3.10260 -0.00014 0.00274 -0.01407 -0.01132 -3.11392 D25 0.02581 -0.00020 0.00327 -0.01794 -0.01467 0.01114 D26 -3.13875 0.00021 0.00154 0.00311 0.00466 -3.13409 D27 0.00220 0.00028 0.00215 0.00377 0.00592 0.00812 D28 -0.01086 0.00015 0.00210 -0.00095 0.00114 -0.00972 D29 3.13009 0.00022 0.00270 -0.00029 0.00240 3.13249 Item Value Threshold Converged? Maximum Force 0.001136 0.000450 NO RMS Force 0.000293 0.000300 YES Maximum Displacement 0.075015 0.001800 NO RMS Displacement 0.025089 0.001200 NO Predicted change in Energy=-3.920617D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.240897 -1.432858 -0.888825 2 1 0 0.336669 -1.384867 -1.467097 3 1 0 1.891256 -2.263091 -1.089068 4 6 0 1.532381 -0.525084 0.019160 5 1 0 2.449195 -0.605960 0.579336 6 6 0 0.673399 0.668133 0.359250 7 1 0 -0.246937 0.642009 -0.211731 8 1 0 0.412554 0.628652 1.413984 9 6 0 1.409493 2.006934 0.084834 10 1 0 2.363060 1.993362 0.607351 11 1 0 0.827983 2.827779 0.489623 12 6 0 1.642401 2.222522 -1.389656 13 1 0 2.190243 1.444583 -1.890333 14 6 0 1.210249 3.263637 -2.069493 15 1 0 1.396448 3.368423 -3.121499 16 1 0 0.652581 4.055856 -1.604098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074398 0.000000 3 H 1.073476 1.825082 0.000000 4 C 1.316606 2.092346 2.092278 0.000000 5 H 2.073461 3.042589 2.416806 1.077444 0.000000 6 C 2.508767 2.768346 3.488965 1.509065 2.196634 7 H 2.641435 2.454539 3.712303 2.140417 3.074465 8 H 3.199829 3.515771 4.100489 2.128533 2.523650 9 C 3.578912 3.881206 4.454577 2.535849 2.855298 10 H 3.903432 4.452194 4.606281 2.716352 2.600899 11 H 4.497070 4.670816 5.435050 3.458208 3.798281 12 C 3.711313 3.837211 4.502555 3.089693 3.539513 13 H 3.191229 3.408907 3.805031 2.821087 3.220410 14 C 4.842725 4.768082 5.654178 4.338277 4.850264 15 H 5.297294 5.143339 6.007458 5.004159 5.531742 16 H 5.566302 5.451609 6.459773 4.939031 5.452315 6 7 8 9 10 6 C 0.000000 7 H 1.083383 0.000000 8 H 1.087227 1.754439 0.000000 9 C 1.552266 2.166733 2.158748 0.000000 10 H 2.161653 3.051088 2.513477 1.087427 0.000000 11 H 2.169093 2.534746 2.421401 1.084340 1.751164 12 C 2.532541 2.730408 3.451571 1.508259 2.135392 13 H 2.822112 3.066215 3.839848 2.197065 2.563094 14 C 3.594947 3.528116 4.440054 2.502024 3.179319 15 H 4.464301 4.312863 5.389341 3.483445 4.090166 16 H 3.915590 3.795020 4.572982 2.761067 3.474210 11 12 13 14 15 11 H 0.000000 12 C 2.135720 0.000000 13 H 3.071347 1.075173 0.000000 14 C 2.623961 1.316379 2.073993 0.000000 15 H 3.695355 2.091139 2.418065 1.073483 0.000000 16 H 2.433641 2.094479 3.043860 1.074801 1.824392 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 2.290426 -0.959727 0.135492 2 1 0 2.081604 -1.374983 1.104144 3 1 0 3.017417 -1.479429 -0.459272 4 6 0 1.690481 0.129972 -0.295872 5 1 0 1.925206 0.516740 -1.273727 6 6 0 0.660445 0.916521 0.477203 7 1 0 0.524712 0.488350 1.463086 8 1 0 1.013889 1.937000 0.602751 9 6 0 -0.706495 0.956740 -0.257226 10 1 0 -0.547571 1.322980 -1.268715 11 1 0 -1.364441 1.658271 0.243527 12 6 0 -1.352477 -0.405276 -0.306863 13 1 0 -0.763649 -1.180482 -0.763301 14 6 0 -2.544292 -0.684535 0.177334 15 1 0 -2.958559 -1.673399 0.123515 16 1 0 -3.157138 0.062782 0.647582 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0515843 1.9219935 1.6547135 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6304568790 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.692650087 A.U. after 9 cycles Convg = 0.8635D-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 0.000036432 0.000108761 0.000177213 2 1 -0.000042390 0.000028889 -0.000041761 3 1 0.000032659 0.000066144 -0.000006751 4 6 0.000233580 -0.000248137 0.000051132 5 1 -0.000124874 -0.000129066 -0.000006618 6 6 -0.000138704 -0.000206778 0.000665148 7 1 -0.000183778 0.000151861 -0.000088918 8 1 0.000079012 -0.000048643 -0.000274884 9 6 0.000312966 0.000005057 -0.000164515 10 1 -0.000121416 -0.000141667 0.000028257 11 1 -0.000063882 -0.000013100 -0.000128699 12 6 -0.000192526 0.000393885 -0.000194901 13 1 0.000136610 0.000184743 0.000020271 14 6 0.000001216 -0.000161987 -0.000060553 15 1 -0.000060043 -0.000017575 -0.000023337 16 1 0.000095138 0.000027611 0.000048916 ------------------------------------------------------------------- Cartesian Forces: Max 0.000665148 RMS 0.000168957 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000629240 RMS 0.000145322 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.86D-05 DEPred=-3.92D-05 R= 9.84D-01 SS= 1.41D+00 RLast= 8.52D-02 DXNew= 8.4853D-01 2.5555D-01 Trust test= 9.84D-01 RLast= 8.52D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00298 0.00424 0.00641 0.01715 0.01722 Eigenvalues --- 0.03160 0.03194 0.03199 0.03274 0.04217 Eigenvalues --- 0.05118 0.05411 0.05449 0.09172 0.09185 Eigenvalues --- 0.12709 0.12785 0.15806 0.15999 0.16000 Eigenvalues --- 0.16000 0.16012 0.16037 0.21423 0.21995 Eigenvalues --- 0.22238 0.23866 0.27966 0.31420 0.31557 Eigenvalues --- 0.35391 0.35424 0.35440 0.36063 0.36529 Eigenvalues --- 0.36625 0.36646 0.36756 0.36802 0.36812 Eigenvalues --- 0.62815 0.62862 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-3.42176044D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.97248 0.02540 0.00213 Iteration 1 RMS(Cart)= 0.01010189 RMS(Int)= 0.00005662 Iteration 2 RMS(Cart)= 0.00008185 RMS(Int)= 0.00000036 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03032 0.00006 0.00000 0.00016 0.00016 2.03048 R2 2.02858 -0.00003 0.00000 -0.00011 -0.00010 2.02847 R3 2.48803 -0.00024 0.00001 -0.00041 -0.00041 2.48762 R4 2.03607 -0.00010 -0.00002 -0.00011 -0.00013 2.03595 R5 2.85172 0.00018 0.00001 0.00041 0.00043 2.85215 R6 2.04730 0.00020 0.00004 0.00018 0.00022 2.04751 R7 2.05456 -0.00028 -0.00005 -0.00028 -0.00034 2.05422 R8 2.93336 0.00037 0.00005 0.00083 0.00089 2.93424 R9 2.05494 -0.00009 -0.00001 -0.00013 -0.00015 2.05479 R10 2.04911 -0.00002 0.00000 -0.00006 -0.00006 2.04905 R11 2.85020 0.00026 -0.00001 0.00091 0.00090 2.85109 R12 2.03178 -0.00007 0.00000 -0.00016 -0.00016 2.03162 R13 2.48760 -0.00011 0.00001 -0.00024 -0.00023 2.48736 R14 2.02859 0.00001 -0.00001 0.00007 0.00007 2.02866 R15 2.03108 -0.00001 0.00000 -0.00006 -0.00006 2.03102 A1 2.03089 0.00004 -0.00002 0.00038 0.00036 2.03125 A2 2.12552 0.00001 0.00001 -0.00005 -0.00004 2.12548 A3 2.12676 -0.00004 0.00001 -0.00032 -0.00031 2.12645 A4 2.08884 -0.00003 -0.00002 -0.00005 -0.00008 2.08876 A5 2.18288 -0.00011 -0.00010 0.00048 0.00038 2.18326 A6 2.01146 0.00014 0.00013 -0.00043 -0.00030 2.01115 A7 1.92379 0.00010 0.00000 0.00118 0.00118 1.92496 A8 1.90337 -0.00017 -0.00006 -0.00040 -0.00046 1.90291 A9 1.95217 0.00021 0.00015 -0.00037 -0.00022 1.95195 A10 1.88241 0.00003 0.00003 -0.00045 -0.00042 1.88199 A11 1.90759 -0.00025 0.00000 -0.00168 -0.00168 1.90592 A12 1.89293 0.00006 -0.00013 0.00174 0.00161 1.89454 A13 1.89665 -0.00025 0.00006 -0.00109 -0.00103 1.89563 A14 1.90985 -0.00020 -0.00015 -0.00041 -0.00056 1.90929 A15 1.94909 0.00063 0.00008 0.00210 0.00218 1.95127 A16 1.87584 0.00015 0.00005 -0.00009 -0.00003 1.87581 A17 1.91359 -0.00003 0.00008 0.00083 0.00091 1.91450 A18 1.91724 -0.00031 -0.00012 -0.00142 -0.00155 1.91569 A19 2.01585 0.00004 0.00010 -0.00062 -0.00052 2.01533 A20 2.17394 0.00005 -0.00005 0.00075 0.00070 2.17464 A21 2.09328 -0.00009 -0.00004 -0.00012 -0.00016 2.09312 A22 2.12512 0.00004 0.00000 0.00026 0.00026 2.12539 A23 2.12900 -0.00006 0.00000 -0.00035 -0.00035 2.12866 A24 2.02906 0.00001 0.00000 0.00008 0.00008 2.02914 D1 -3.14088 0.00001 0.00004 -0.00015 -0.00010 -3.14098 D2 -0.00423 0.00003 0.00007 0.00038 0.00045 -0.00378 D3 0.00509 -0.00005 0.00001 -0.00193 -0.00192 0.00317 D4 -3.14145 -0.00004 0.00003 -0.00140 -0.00137 3.14037 D5 0.05576 0.00002 -0.00063 0.01393 0.01330 0.06905 D6 2.11918 0.00001 -0.00064 0.01383 0.01319 2.13238 D7 -2.07032 0.00012 -0.00074 0.01549 0.01476 -2.05556 D8 -3.09058 0.00003 -0.00061 0.01444 0.01382 -3.07676 D9 -1.02716 0.00003 -0.00062 0.01434 0.01372 -1.01344 D10 1.06653 0.00013 -0.00072 0.01600 0.01529 1.08182 D11 -0.93822 -0.00002 0.00034 0.00701 0.00735 -0.93086 D12 -2.98175 0.00006 0.00033 0.00796 0.00829 -2.97347 D13 1.17485 0.00017 0.00054 0.00865 0.00919 1.18403 D14 -3.07357 -0.00012 0.00024 0.00693 0.00718 -3.06640 D15 1.16607 -0.00004 0.00023 0.00788 0.00811 1.17418 D16 -0.96051 0.00007 0.00044 0.00857 0.00901 -0.95150 D17 1.16158 -0.00005 0.00028 0.00742 0.00771 1.16928 D18 -0.88196 0.00003 0.00027 0.00837 0.00864 -0.87332 D19 -3.00854 0.00014 0.00048 0.00906 0.00954 -2.99900 D20 -0.99161 -0.00010 0.00013 -0.01092 -0.01079 -1.00239 D21 2.13345 -0.00007 0.00023 -0.00986 -0.00964 2.12382 D22 1.11158 -0.00003 0.00031 -0.01037 -0.01005 1.10153 D23 -2.04654 0.00000 0.00041 -0.00931 -0.00890 -2.05544 D24 -3.11392 -0.00006 0.00035 -0.01082 -0.01047 -3.12439 D25 0.01114 -0.00002 0.00045 -0.00977 -0.00932 0.00182 D26 -3.13409 0.00004 -0.00010 0.00160 0.00150 -3.13259 D27 0.00812 0.00007 -0.00013 0.00287 0.00274 0.01086 D28 -0.00972 0.00007 0.00000 0.00269 0.00269 -0.00702 D29 3.13249 0.00011 -0.00003 0.00396 0.00394 3.13643 Item Value Threshold Converged? Maximum Force 0.000629 0.000450 NO RMS Force 0.000145 0.000300 YES Maximum Displacement 0.037641 0.001800 NO RMS Displacement 0.010102 0.001200 NO Predicted change in Energy=-7.623162D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.244282 -1.429885 -0.889909 2 1 0 0.348792 -1.372991 -1.480985 3 1 0 1.892797 -2.262595 -1.085497 4 6 0 1.528708 -0.528451 0.026280 5 1 0 2.436656 -0.618306 0.599255 6 6 0 0.673016 0.669117 0.360324 7 1 0 -0.245922 0.646082 -0.213253 8 1 0 0.408631 0.632951 1.414111 9 6 0 1.414913 2.004604 0.082747 10 1 0 2.370217 1.985255 0.601736 11 1 0 0.839236 2.827870 0.490859 12 6 0 1.642207 2.223100 -1.392676 13 1 0 2.192668 1.448428 -1.895358 14 6 0 1.203876 3.262794 -2.070490 15 1 0 1.385303 3.368628 -3.123262 16 1 0 0.646493 4.053429 -1.602143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074481 0.000000 3 H 1.073421 1.825310 0.000000 4 C 1.316391 2.092199 2.091857 0.000000 5 H 2.073167 3.042387 2.416166 1.077378 0.000000 6 C 2.509031 2.768708 3.489011 1.509292 2.196581 7 H 2.643522 2.457129 3.714206 2.141545 3.074909 8 H 3.203454 3.522636 4.103045 2.128263 2.518436 9 C 3.573638 3.871694 4.449961 2.536238 2.861887 10 H 3.893060 4.438659 4.595532 2.712564 2.604410 11 H 4.494337 4.666469 5.432101 3.457758 3.799951 12 C 3.708830 3.822641 4.503178 3.097959 3.559849 13 H 3.192969 3.395878 3.810183 2.835769 3.248694 14 C 4.839075 4.750703 5.654622 4.344594 4.869314 15 H 5.294666 5.123903 6.010051 5.012724 5.555009 16 H 5.561598 5.435930 6.458511 4.942033 5.465890 6 7 8 9 10 6 C 0.000000 7 H 1.083498 0.000000 8 H 1.087049 1.754117 0.000000 9 C 1.552735 2.166003 2.160223 0.000000 10 H 2.161247 3.049880 2.517240 1.087350 0.000000 11 H 2.169075 2.536442 2.419811 1.084309 1.751056 12 C 2.535193 2.728196 3.453743 1.508734 2.136410 13 H 2.829271 3.069195 3.847127 2.197075 2.560310 14 C 3.594138 3.521140 4.437447 2.502800 3.183276 15 H 4.464313 4.305962 5.387539 3.484241 4.093823 16 H 3.912232 3.786217 4.566623 2.761704 3.479318 11 12 13 14 15 11 H 0.000000 12 C 2.134998 0.000000 13 H 3.070614 1.075088 0.000000 14 C 2.623476 1.316256 2.073718 0.000000 15 H 3.694926 2.091210 2.418006 1.073520 0.000000 16 H 2.433065 2.094141 3.043463 1.074769 1.824444 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 2.285076 -0.964792 0.132980 2 1 0 2.061672 -1.392695 1.092928 3 1 0 3.015796 -1.480390 -0.460686 4 6 0 1.696278 0.133837 -0.290359 5 1 0 1.945621 0.533219 -1.259413 6 6 0 0.660508 0.915429 0.480520 7 1 0 0.518805 0.483305 1.463962 8 1 0 1.012165 1.935499 0.612696 9 6 0 -0.703091 0.955221 -0.261098 10 1 0 -0.537563 1.318443 -1.272532 11 1 0 -1.361900 1.659783 0.234170 12 6 0 -1.354433 -0.404811 -0.309533 13 1 0 -0.770046 -1.181175 -0.769494 14 6 0 -2.545452 -0.680877 0.178103 15 1 0 -2.962590 -1.668665 0.125971 16 1 0 -3.155275 0.068633 0.648719 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0462715 1.9219187 1.6544667 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.5971342202 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.692658154 A.U. after 10 cycles Convg = 0.4224D-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 -0.000032887 0.000070902 -0.000130687 2 1 -0.000010593 -0.000029504 0.000023072 3 1 0.000003212 -0.000013725 -0.000015412 4 6 0.000106253 0.000024137 0.000258588 5 1 -0.000048223 -0.000066269 -0.000053518 6 6 -0.000190137 -0.000185525 0.000044975 7 1 -0.000108879 -0.000041862 -0.000073102 8 1 0.000166692 0.000146559 -0.000186709 9 6 0.000256036 0.000291190 0.000084266 10 1 -0.000037827 -0.000004883 -0.000070685 11 1 -0.000106272 -0.000001865 -0.000027218 12 6 0.000038785 -0.000236987 0.000156136 13 1 0.000026271 0.000022971 -0.000082020 14 6 -0.000021762 0.000029557 0.000033772 15 1 0.000005889 -0.000009978 0.000034377 16 1 -0.000046558 0.000005283 0.000004166 ------------------------------------------------------------------- Cartesian Forces: Max 0.000291190 RMS 0.000108116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000226414 RMS 0.000074389 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -8.07D-06 DEPred=-7.62D-06 R= 1.06D+00 SS= 1.41D+00 RLast= 4.96D-02 DXNew= 8.4853D-01 1.4870D-01 Trust test= 1.06D+00 RLast= 4.96D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00251 0.00351 0.00641 0.01720 0.01729 Eigenvalues --- 0.03152 0.03194 0.03205 0.03347 0.04170 Eigenvalues --- 0.05161 0.05427 0.05541 0.09180 0.09194 Eigenvalues --- 0.12730 0.13833 0.15970 0.15999 0.16000 Eigenvalues --- 0.16000 0.16014 0.16122 0.21932 0.21992 Eigenvalues --- 0.23243 0.25153 0.27655 0.31433 0.32833 Eigenvalues --- 0.35366 0.35397 0.35508 0.36164 0.36515 Eigenvalues --- 0.36628 0.36679 0.36694 0.36800 0.36947 Eigenvalues --- 0.62814 0.63236 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-8.79417761D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.06857 -0.02348 -0.03974 -0.00536 Iteration 1 RMS(Cart)= 0.00728477 RMS(Int)= 0.00001736 Iteration 2 RMS(Cart)= 0.00002582 RMS(Int)= 0.00000023 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03048 -0.00001 0.00001 0.00001 0.00002 2.03050 R2 2.02847 0.00002 -0.00001 0.00002 0.00001 2.02848 R3 2.48762 0.00008 -0.00004 0.00004 0.00000 2.48762 R4 2.03595 -0.00006 0.00002 -0.00018 -0.00015 2.03579 R5 2.85215 0.00000 0.00000 0.00009 0.00009 2.85224 R6 2.04751 0.00013 -0.00005 0.00039 0.00034 2.04785 R7 2.05422 -0.00023 0.00007 -0.00068 -0.00061 2.05362 R8 2.93424 0.00011 -0.00003 0.00056 0.00052 2.93477 R9 2.05479 -0.00007 0.00002 -0.00019 -0.00018 2.05462 R10 2.04905 0.00004 0.00000 0.00011 0.00011 2.04916 R11 2.85109 -0.00017 0.00007 -0.00039 -0.00032 2.85078 R12 2.03162 0.00004 -0.00001 0.00006 0.00005 2.03167 R13 2.48736 0.00000 -0.00003 -0.00005 -0.00007 2.48729 R14 2.02866 -0.00003 0.00001 -0.00008 -0.00006 2.02859 R15 2.03102 0.00003 -0.00001 0.00007 0.00006 2.03108 A1 2.03125 -0.00002 0.00005 -0.00002 0.00004 2.03129 A2 2.12548 0.00001 -0.00002 0.00002 0.00000 2.12548 A3 2.12645 0.00001 -0.00003 0.00000 -0.00004 2.12641 A4 2.08876 0.00002 0.00004 -0.00005 -0.00001 2.08875 A5 2.18326 -0.00017 0.00021 -0.00063 -0.00042 2.18284 A6 2.01115 0.00016 -0.00025 0.00068 0.00043 2.01158 A7 1.92496 -0.00007 0.00010 0.00006 0.00016 1.92512 A8 1.90291 0.00005 0.00004 0.00030 0.00034 1.90326 A9 1.95195 0.00011 -0.00027 0.00029 0.00002 1.95197 A10 1.88199 0.00006 -0.00007 0.00044 0.00037 1.88236 A11 1.90592 0.00002 -0.00008 0.00009 0.00001 1.90593 A12 1.89454 -0.00017 0.00029 -0.00120 -0.00090 1.89364 A13 1.89563 0.00009 -0.00015 0.00071 0.00055 1.89618 A14 1.90929 -0.00005 0.00022 -0.00083 -0.00061 1.90868 A15 1.95127 -0.00011 0.00000 -0.00035 -0.00035 1.95092 A16 1.87581 0.00002 -0.00010 0.00072 0.00061 1.87642 A17 1.91450 0.00000 -0.00007 0.00025 0.00018 1.91468 A18 1.91569 0.00005 0.00010 -0.00044 -0.00033 1.91536 A19 2.01533 0.00018 -0.00021 0.00077 0.00057 2.01589 A20 2.17464 -0.00019 0.00014 -0.00073 -0.00059 2.17405 A21 2.09312 0.00002 0.00007 -0.00005 0.00002 2.09314 A22 2.12539 -0.00002 0.00001 -0.00007 -0.00005 2.12533 A23 2.12866 0.00001 -0.00002 0.00001 -0.00001 2.12865 A24 2.02914 0.00001 0.00000 0.00006 0.00006 2.02920 D1 -3.14098 -0.00002 -0.00009 -0.00035 -0.00044 -3.14142 D2 -0.00378 -0.00004 -0.00012 -0.00187 -0.00199 -0.00576 D3 0.00317 0.00001 -0.00015 0.00023 0.00009 0.00325 D4 3.14037 -0.00002 -0.00017 -0.00128 -0.00146 3.13891 D5 0.06905 0.00003 0.00202 0.00767 0.00969 0.07874 D6 2.13238 0.00009 0.00201 0.00843 0.01044 2.14282 D7 -2.05556 -0.00002 0.00224 0.00731 0.00955 -2.04601 D8 -3.07676 0.00001 0.00200 0.00621 0.00821 -3.06855 D9 -1.01344 0.00006 0.00199 0.00697 0.00896 -1.00448 D10 1.08182 -0.00004 0.00222 0.00585 0.00807 1.08988 D11 -0.93086 0.00000 0.00011 -0.00288 -0.00277 -0.93363 D12 -2.97347 -0.00005 0.00020 -0.00368 -0.00347 -2.97694 D13 1.18403 -0.00001 -0.00008 -0.00232 -0.00240 1.18164 D14 -3.06640 0.00001 0.00023 -0.00322 -0.00299 -3.06939 D15 1.17418 -0.00005 0.00032 -0.00401 -0.00369 1.17049 D16 -0.95150 0.00000 0.00004 -0.00265 -0.00262 -0.95412 D17 1.16928 0.00002 0.00020 -0.00312 -0.00293 1.16636 D18 -0.87332 -0.00003 0.00028 -0.00392 -0.00363 -0.87695 D19 -2.99900 0.00001 0.00000 -0.00256 -0.00256 -3.00156 D20 -1.00239 -0.00007 -0.00098 -0.00731 -0.00829 -1.01069 D21 2.12382 -0.00007 -0.00107 -0.00731 -0.00838 2.11543 D22 1.10153 -0.00003 -0.00122 -0.00648 -0.00771 1.09382 D23 -2.05544 -0.00003 -0.00132 -0.00648 -0.00780 -2.06324 D24 -3.12439 0.00003 -0.00133 -0.00572 -0.00705 -3.13145 D25 0.00182 0.00003 -0.00143 -0.00572 -0.00714 -0.00532 D26 -3.13259 0.00000 0.00025 0.00019 0.00045 -3.13215 D27 0.01086 -0.00003 0.00037 -0.00038 0.00000 0.01086 D28 -0.00702 -0.00001 0.00016 0.00020 0.00036 -0.00667 D29 3.13643 -0.00003 0.00028 -0.00037 -0.00009 3.13634 Item Value Threshold Converged? Maximum Force 0.000226 0.000450 YES RMS Force 0.000074 0.000300 YES Maximum Displacement 0.022827 0.001800 NO RMS Displacement 0.007287 0.001200 NO Predicted change in Energy=-2.154382D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.244159 -1.423730 -0.894901 2 1 0 0.351507 -1.360911 -1.489681 3 1 0 1.891149 -2.257231 -1.092187 4 6 0 1.526793 -0.528556 0.027959 5 1 0 2.431618 -0.624489 0.604722 6 6 0 0.673516 0.670458 0.363203 7 1 0 -0.246559 0.648964 -0.208949 8 1 0 0.411250 0.635579 1.417231 9 6 0 1.417292 2.004974 0.084433 10 1 0 2.372140 1.985818 0.604071 11 1 0 0.841319 2.829120 0.490500 12 6 0 1.645462 2.220961 -1.391054 13 1 0 2.202047 1.449019 -1.891248 14 6 0 1.200683 3.255946 -2.071791 15 1 0 1.382459 3.360438 -3.124602 16 1 0 0.637038 4.043670 -1.605968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074494 0.000000 3 H 1.073425 1.825346 0.000000 4 C 1.316392 2.092210 2.091840 0.000000 5 H 2.073093 3.042319 2.416083 1.077296 0.000000 6 C 2.508801 2.768272 3.488861 1.509340 2.196848 7 H 2.643639 2.457144 3.714279 2.141835 3.075121 8 H 3.206314 3.526994 4.105561 2.128316 2.515915 9 C 3.570025 3.865607 4.446950 2.536524 2.865943 10 H 3.891564 4.434789 4.594791 2.714516 2.610984 11 H 4.490919 4.660193 5.429365 3.458007 3.803881 12 C 3.700132 3.809705 4.494873 3.096373 3.563390 13 H 3.187936 3.388430 3.804134 2.837274 3.252999 14 C 4.825590 4.730256 5.641940 4.340248 4.872032 15 H 5.280052 5.101663 5.995638 5.008368 5.557719 16 H 5.546771 5.413367 6.445006 4.936257 5.468031 6 7 8 9 10 6 C 0.000000 7 H 1.083678 0.000000 8 H 1.086727 1.754239 0.000000 9 C 1.553013 2.166388 2.159563 0.000000 10 H 2.161831 3.050535 2.515842 1.087256 0.000000 11 H 2.168913 2.534914 2.419796 1.084368 1.751420 12 C 2.534987 2.729156 3.452996 1.508567 2.136323 13 H 2.832863 3.076668 3.848983 2.197326 2.558066 14 C 3.590522 3.515828 4.434276 2.502230 3.185244 15 H 4.461321 4.301956 5.384826 3.483734 4.095370 16 H 3.906088 3.775769 4.561337 2.760893 3.482758 11 12 13 14 15 11 H 0.000000 12 C 2.134654 0.000000 13 H 3.070665 1.075116 0.000000 14 C 2.622338 1.316216 2.073719 0.000000 15 H 3.693791 2.091117 2.417936 1.073486 0.000000 16 H 2.431468 2.094128 3.043493 1.074800 1.824475 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 2.276901 -0.969384 0.132785 2 1 0 2.046150 -1.400817 1.089423 3 1 0 3.007753 -1.486105 -0.459749 4 6 0 1.696893 0.134967 -0.287795 5 1 0 1.953742 0.537949 -1.253300 6 6 0 0.660314 0.917191 0.481450 7 1 0 0.517004 0.485496 1.465045 8 1 0 1.011378 1.937172 0.613234 9 6 0 -0.702472 0.957371 -0.262221 10 1 0 -0.536389 1.322875 -1.272641 11 1 0 -1.362458 1.659888 0.234511 12 6 0 -1.352259 -0.403101 -0.313871 13 1 0 -0.770109 -1.176672 -0.781379 14 6 0 -2.539930 -0.682596 0.179836 15 1 0 -2.956387 -1.670523 0.125655 16 1 0 -3.147371 0.064050 0.658093 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0149080 1.9289976 1.6585060 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6561198409 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.692660701 A.U. after 9 cycles Convg = 0.6068D-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 -0.000060590 -0.000006438 -0.000069958 2 1 0.000015284 -0.000013081 0.000009487 3 1 -0.000005733 -0.000022876 -0.000014398 4 6 0.000044597 0.000100545 0.000156461 5 1 -0.000004641 -0.000034842 -0.000031399 6 6 -0.000105728 -0.000134224 -0.000047174 7 1 0.000039472 -0.000016105 -0.000024220 8 1 0.000042637 0.000061160 -0.000002335 9 6 0.000094957 0.000185912 -0.000006648 10 1 -0.000035930 -0.000024935 -0.000017954 11 1 -0.000040914 -0.000029234 0.000008348 12 6 0.000110352 -0.000175491 0.000114362 13 1 -0.000024729 0.000039634 -0.000045385 14 6 -0.000061510 0.000058462 -0.000029886 15 1 0.000007813 0.000011553 0.000005989 16 1 -0.000015338 -0.000000041 -0.000005290 ------------------------------------------------------------------- Cartesian Forces: Max 0.000185912 RMS 0.000065414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000108146 RMS 0.000039700 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -2.55D-06 DEPred=-2.15D-06 R= 1.18D+00 SS= 1.41D+00 RLast= 3.10D-02 DXNew= 8.4853D-01 9.2998D-02 Trust test= 1.18D+00 RLast= 3.10D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00228 0.00356 0.00652 0.01727 0.01745 Eigenvalues --- 0.03169 0.03201 0.03204 0.03358 0.04119 Eigenvalues --- 0.05117 0.05434 0.05518 0.09022 0.09256 Eigenvalues --- 0.12730 0.13724 0.15603 0.15996 0.16000 Eigenvalues --- 0.16004 0.16034 0.16064 0.21279 0.21958 Eigenvalues --- 0.22586 0.25134 0.27439 0.31487 0.32860 Eigenvalues --- 0.35242 0.35403 0.35500 0.36302 0.36498 Eigenvalues --- 0.36650 0.36683 0.36725 0.36838 0.36894 Eigenvalues --- 0.62942 0.63729 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-2.47823495D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.32901 -0.33231 -0.04813 0.04277 0.00865 Iteration 1 RMS(Cart)= 0.00255355 RMS(Int)= 0.00000325 Iteration 2 RMS(Cart)= 0.00000503 RMS(Int)= 0.00000026 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03050 -0.00002 0.00001 -0.00006 -0.00005 2.03045 R2 2.02848 0.00002 0.00001 0.00004 0.00005 2.02853 R3 2.48762 0.00009 0.00001 0.00015 0.00016 2.48778 R4 2.03579 -0.00002 -0.00009 0.00001 -0.00008 2.03571 R5 2.85224 -0.00004 0.00006 -0.00019 -0.00013 2.85211 R6 2.04785 -0.00002 0.00020 -0.00026 -0.00006 2.04779 R7 2.05362 -0.00001 -0.00031 0.00023 -0.00009 2.05353 R8 2.93477 0.00007 0.00029 0.00010 0.00039 2.93516 R9 2.05462 -0.00004 -0.00010 -0.00008 -0.00018 2.05443 R10 2.04916 0.00000 0.00004 -0.00002 0.00002 2.04918 R11 2.85078 -0.00005 -0.00011 -0.00002 -0.00013 2.85065 R12 2.03167 -0.00002 0.00002 -0.00008 -0.00006 2.03161 R13 2.48729 0.00009 -0.00001 0.00018 0.00017 2.48745 R14 2.02859 0.00000 -0.00003 0.00002 -0.00001 2.02859 R15 2.03108 0.00001 0.00003 -0.00001 0.00002 2.03109 A1 2.03129 -0.00002 -0.00002 -0.00011 -0.00014 2.03115 A2 2.12548 0.00000 0.00002 -0.00003 -0.00001 2.12547 A3 2.12641 0.00002 0.00000 0.00014 0.00015 2.12656 A4 2.08875 0.00001 -0.00006 0.00002 -0.00003 2.08872 A5 2.18284 -0.00011 -0.00037 -0.00023 -0.00059 2.18224 A6 2.01158 0.00010 0.00042 0.00020 0.00063 2.01221 A7 1.92512 -0.00006 0.00001 -0.00035 -0.00034 1.92478 A8 1.90326 0.00001 0.00005 0.00031 0.00036 1.90362 A9 1.95197 0.00011 0.00031 0.00013 0.00044 1.95241 A10 1.88236 0.00004 0.00018 0.00024 0.00042 1.88278 A11 1.90593 -0.00001 -0.00008 -0.00016 -0.00024 1.90569 A12 1.89364 -0.00009 -0.00048 -0.00017 -0.00065 1.89299 A13 1.89618 0.00000 0.00026 -0.00029 -0.00004 1.89614 A14 1.90868 -0.00005 -0.00051 -0.00023 -0.00074 1.90794 A15 1.95092 0.00001 0.00007 0.00000 0.00007 1.95099 A16 1.87642 0.00002 0.00033 0.00003 0.00037 1.87679 A17 1.91468 0.00001 0.00021 0.00009 0.00031 1.91499 A18 1.91536 0.00002 -0.00035 0.00039 0.00004 1.91540 A19 2.01589 0.00011 0.00040 0.00033 0.00073 2.01662 A20 2.17405 -0.00009 -0.00030 -0.00020 -0.00050 2.17355 A21 2.09314 -0.00002 -0.00010 -0.00014 -0.00024 2.09290 A22 2.12533 0.00000 -0.00001 0.00007 0.00006 2.12539 A23 2.12865 0.00000 -0.00001 0.00001 -0.00001 2.12864 A24 2.02920 -0.00001 0.00002 -0.00008 -0.00005 2.02915 D1 -3.14142 -0.00001 -0.00003 -0.00026 -0.00030 3.14146 D2 -0.00576 0.00000 -0.00043 0.00018 -0.00026 -0.00602 D3 0.00325 0.00000 0.00005 -0.00001 0.00004 0.00329 D4 3.13891 0.00001 -0.00035 0.00043 0.00008 3.13899 D5 0.07874 0.00000 0.00178 -0.00015 0.00163 0.08037 D6 2.14282 0.00002 0.00203 0.00013 0.00216 2.14498 D7 -2.04601 -0.00002 0.00166 0.00020 0.00186 -2.04414 D8 -3.06855 0.00000 0.00140 0.00027 0.00167 -3.06689 D9 -1.00448 0.00002 0.00165 0.00055 0.00220 -1.00228 D10 1.08988 -0.00002 0.00128 0.00063 0.00190 1.09179 D11 -0.93363 -0.00001 -0.00073 0.00035 -0.00037 -0.93400 D12 -2.97694 -0.00001 -0.00099 0.00061 -0.00038 -2.97732 D13 1.18164 0.00000 -0.00024 0.00027 0.00003 1.18167 D14 -3.06939 -0.00001 -0.00090 0.00082 -0.00007 -3.06946 D15 1.17049 0.00000 -0.00116 0.00108 -0.00008 1.17041 D16 -0.95412 0.00001 -0.00041 0.00074 0.00033 -0.95379 D17 1.16636 0.00000 -0.00079 0.00071 -0.00008 1.16628 D18 -0.87695 0.00001 -0.00105 0.00097 -0.00008 -0.87703 D19 -3.00156 0.00002 -0.00030 0.00063 0.00033 -3.00123 D20 -1.01069 -0.00002 -0.00238 -0.00127 -0.00364 -1.01433 D21 2.11543 -0.00004 -0.00220 -0.00233 -0.00453 2.11090 D22 1.09382 -0.00001 -0.00186 -0.00157 -0.00343 1.09039 D23 -2.06324 -0.00003 -0.00169 -0.00264 -0.00432 -2.06756 D24 -3.13145 0.00002 -0.00153 -0.00125 -0.00278 -3.13423 D25 -0.00532 0.00001 -0.00136 -0.00231 -0.00367 -0.00900 D26 -3.13215 -0.00001 0.00000 0.00028 0.00027 -3.13187 D27 0.01086 -0.00001 -0.00018 0.00052 0.00034 0.01120 D28 -0.00667 -0.00002 0.00018 -0.00083 -0.00065 -0.00731 D29 3.13634 -0.00002 0.00000 -0.00058 -0.00058 3.13576 Item Value Threshold Converged? Maximum Force 0.000108 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.009308 0.001800 NO RMS Displacement 0.002554 0.001200 NO Predicted change in Energy=-4.279158D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.243597 -1.422590 -0.895706 2 1 0 0.351861 -1.357688 -1.491585 3 1 0 1.889341 -2.257082 -1.093030 4 6 0 1.526383 -0.528894 0.028659 5 1 0 2.430120 -0.627078 0.606666 6 6 0 0.674099 0.670901 0.363335 7 1 0 -0.245552 0.649923 -0.209452 8 1 0 0.411488 0.636977 1.417262 9 6 0 1.418719 2.005219 0.084722 10 1 0 2.373116 1.985750 0.604976 11 1 0 0.842250 2.829191 0.490467 12 6 0 1.647517 2.221123 -1.390609 13 1 0 2.206834 1.451051 -1.890564 14 6 0 1.199038 3.254206 -2.071979 15 1 0 1.380947 3.359114 -3.124721 16 1 0 0.632113 4.039907 -1.606704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074467 0.000000 3 H 1.073452 1.825268 0.000000 4 C 1.316476 2.092258 2.092022 0.000000 5 H 2.073112 3.042303 2.416261 1.077252 0.000000 6 C 2.508429 2.767624 3.488681 1.509273 2.197173 7 H 2.642692 2.455864 3.713376 2.141509 3.075061 8 H 3.206874 3.527554 4.106238 2.128489 2.515905 9 C 3.569563 3.864204 4.446998 2.537019 2.867811 10 H 3.891612 4.433917 4.595529 2.715241 2.613450 11 H 4.490011 4.658215 5.428999 3.458040 3.805342 12 C 3.699287 3.807468 4.494592 3.097030 3.565645 13 H 3.189887 3.389562 3.806194 2.840179 3.256475 14 C 4.822657 4.724842 5.639960 4.339548 4.873917 15 H 5.277506 5.096506 5.993988 5.008150 5.560013 16 H 5.542410 5.406092 6.441782 4.934377 5.469240 6 7 8 9 10 6 C 0.000000 7 H 1.083643 0.000000 8 H 1.086682 1.754442 0.000000 9 C 1.553219 2.166371 2.159227 0.000000 10 H 2.161915 3.050434 2.515349 1.087160 0.000000 11 H 2.168560 2.534247 2.418740 1.084378 1.751587 12 C 2.535163 2.729013 3.452742 1.508498 2.136412 13 H 2.835132 3.079308 3.850674 2.197722 2.557591 14 C 3.588841 3.512567 4.432259 2.501917 3.186460 15 H 4.460119 4.299303 5.383260 3.483531 4.096483 16 H 3.902950 3.770225 4.557738 2.760368 3.484563 11 12 13 14 15 11 H 0.000000 12 C 2.134631 0.000000 13 H 3.070939 1.075082 0.000000 14 C 2.621844 1.316304 2.073627 0.000000 15 H 3.693319 2.091226 2.417838 1.073482 0.000000 16 H 2.430662 2.094211 3.043436 1.074808 1.824448 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 2.275415 -0.970202 0.132745 2 1 0 2.042218 -1.403106 1.088094 3 1 0 3.007184 -1.486595 -0.458991 4 6 0 1.697439 0.135613 -0.287047 5 1 0 1.956937 0.540178 -1.251133 6 6 0 0.659987 0.916764 0.481978 7 1 0 0.515866 0.483594 1.464768 8 1 0 1.010236 1.936799 0.615143 9 6 0 -0.702514 0.957859 -0.262596 10 1 0 -0.535828 1.324909 -1.272252 11 1 0 -1.362368 1.659665 0.235337 12 6 0 -1.352355 -0.402431 -0.316305 13 1 0 -0.772009 -1.175163 -0.787351 14 6 0 -2.538440 -0.682972 0.180842 15 1 0 -2.955401 -1.670618 0.125482 16 1 0 -3.144026 0.062558 0.663195 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0086055 1.9301228 1.6593524 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6618468744 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.692661170 A.U. after 9 cycles Convg = 0.2897D-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 -0.000005648 -0.000003200 0.000014130 2 1 0.000002078 0.000002155 -0.000003760 3 1 -0.000000149 0.000002657 -0.000004903 4 6 -0.000009063 0.000009397 0.000026413 5 1 0.000012071 -0.000001581 -0.000013994 6 6 -0.000016972 -0.000027936 -0.000054173 7 1 0.000004604 0.000001325 0.000004996 8 1 -0.000000463 -0.000002848 0.000010514 9 6 0.000007953 0.000040181 -0.000008689 10 1 0.000006136 -0.000000709 0.000008124 11 1 0.000012837 -0.000000868 -0.000006692 12 6 -0.000021062 -0.000031507 0.000023681 13 1 0.000010700 0.000010365 0.000004140 14 6 -0.000006376 0.000002211 0.000001118 15 1 -0.000000332 -0.000000141 -0.000000853 16 1 0.000003687 0.000000499 -0.000000052 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054173 RMS 0.000014465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000032106 RMS 0.000008090 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -4.69D-07 DEPred=-4.28D-07 R= 1.10D+00 Trust test= 1.10D+00 RLast= 1.06D-02 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00224 0.00351 0.00608 0.01724 0.01784 Eigenvalues --- 0.03163 0.03202 0.03212 0.03377 0.04169 Eigenvalues --- 0.05158 0.05447 0.05518 0.09031 0.09264 Eigenvalues --- 0.12726 0.13721 0.15169 0.15998 0.16002 Eigenvalues --- 0.16016 0.16046 0.16085 0.20720 0.22013 Eigenvalues --- 0.22467 0.25153 0.27345 0.31514 0.32629 Eigenvalues --- 0.35383 0.35414 0.35541 0.36505 0.36587 Eigenvalues --- 0.36653 0.36706 0.36767 0.36835 0.37301 Eigenvalues --- 0.62947 0.63499 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.26225040D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.98779 0.05869 -0.06921 0.01357 0.00915 Iteration 1 RMS(Cart)= 0.00062044 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03045 0.00000 0.00000 0.00000 0.00000 2.03045 R2 2.02853 0.00000 0.00000 0.00000 0.00000 2.02853 R3 2.48778 0.00000 0.00001 -0.00001 0.00000 2.48778 R4 2.03571 0.00000 -0.00001 0.00001 0.00000 2.03571 R5 2.85211 -0.00001 0.00000 -0.00004 -0.00004 2.85207 R6 2.04779 -0.00001 0.00002 -0.00004 -0.00002 2.04777 R7 2.05353 0.00001 -0.00003 0.00006 0.00002 2.05355 R8 2.93516 0.00002 0.00001 0.00009 0.00010 2.93526 R9 2.05443 0.00001 0.00000 0.00001 0.00001 2.05445 R10 2.04918 -0.00001 0.00001 -0.00003 -0.00003 2.04915 R11 2.85065 -0.00003 -0.00004 -0.00006 -0.00010 2.85055 R12 2.03161 0.00000 0.00000 -0.00002 -0.00002 2.03159 R13 2.48745 0.00000 0.00000 0.00001 0.00002 2.48747 R14 2.02859 0.00000 -0.00001 0.00001 0.00000 2.02859 R15 2.03109 0.00000 0.00001 -0.00001 0.00000 2.03109 A1 2.03115 0.00000 -0.00001 -0.00001 -0.00002 2.03113 A2 2.12547 0.00000 0.00000 -0.00001 -0.00001 2.12547 A3 2.12656 0.00000 0.00001 0.00002 0.00003 2.12659 A4 2.08872 0.00000 -0.00001 -0.00004 -0.00004 2.08868 A5 2.18224 -0.00001 -0.00005 -0.00006 -0.00011 2.18213 A6 2.01221 0.00002 0.00005 0.00010 0.00015 2.01236 A7 1.92478 0.00000 -0.00001 0.00003 0.00002 1.92480 A8 1.90362 0.00000 0.00000 -0.00003 -0.00004 1.90358 A9 1.95241 0.00000 0.00005 0.00001 0.00006 1.95247 A10 1.88278 0.00000 0.00003 -0.00001 0.00002 1.88280 A11 1.90569 0.00000 0.00005 -0.00003 0.00003 1.90572 A12 1.89299 0.00000 -0.00012 0.00003 -0.00009 1.89289 A13 1.89614 0.00001 0.00008 -0.00006 0.00002 1.89616 A14 1.90794 0.00001 -0.00005 0.00007 0.00001 1.90795 A15 1.95099 -0.00003 -0.00005 -0.00005 -0.00010 1.95089 A16 1.87679 -0.00001 0.00004 -0.00002 0.00001 1.87680 A17 1.91499 0.00001 0.00001 0.00007 0.00008 1.91507 A18 1.91540 0.00000 -0.00002 0.00000 -0.00002 1.91537 A19 2.01662 0.00000 0.00006 0.00001 0.00007 2.01669 A20 2.17355 0.00000 -0.00006 0.00001 -0.00005 2.17350 A21 2.09290 0.00000 0.00000 -0.00002 -0.00002 2.09288 A22 2.12539 0.00000 -0.00001 0.00002 0.00001 2.12540 A23 2.12864 0.00000 0.00001 -0.00001 0.00000 2.12864 A24 2.02915 0.00000 0.00000 -0.00001 0.00000 2.02914 D1 3.14146 0.00001 0.00000 0.00027 0.00026 -3.14146 D2 -0.00602 0.00000 -0.00009 0.00010 0.00001 -0.00601 D3 0.00329 0.00000 0.00005 -0.00004 0.00001 0.00330 D4 3.13899 -0.00001 -0.00004 -0.00021 -0.00024 3.13875 D5 0.08037 0.00000 -0.00005 -0.00048 -0.00053 0.07983 D6 2.14498 0.00000 -0.00003 -0.00049 -0.00052 2.14446 D7 -2.04414 -0.00001 -0.00015 -0.00047 -0.00062 -2.04476 D8 -3.06689 0.00000 -0.00014 -0.00064 -0.00078 -3.06767 D9 -1.00228 -0.00001 -0.00011 -0.00065 -0.00077 -1.00304 D10 1.09179 -0.00001 -0.00023 -0.00063 -0.00087 1.09092 D11 -0.93400 0.00000 -0.00011 -0.00024 -0.00036 -0.93436 D12 -2.97732 0.00000 -0.00017 -0.00022 -0.00039 -2.97771 D13 1.18167 0.00000 -0.00008 -0.00023 -0.00031 1.18136 D14 -3.06946 0.00000 -0.00017 -0.00027 -0.00043 -3.06989 D15 1.17041 -0.00001 -0.00023 -0.00024 -0.00047 1.16994 D16 -0.95379 0.00000 -0.00013 -0.00025 -0.00038 -0.95417 D17 1.16628 0.00000 -0.00017 -0.00026 -0.00043 1.16585 D18 -0.87703 -0.00001 -0.00023 -0.00023 -0.00046 -0.87749 D19 -3.00123 0.00000 -0.00013 -0.00024 -0.00037 -3.00161 D20 -1.01433 -0.00001 -0.00006 -0.00086 -0.00093 -1.01526 D21 2.11090 0.00000 -0.00005 -0.00065 -0.00070 2.11020 D22 1.09039 -0.00001 0.00001 -0.00092 -0.00091 1.08948 D23 -2.06756 0.00000 0.00002 -0.00071 -0.00069 -2.06825 D24 -3.13423 -0.00001 0.00005 -0.00091 -0.00086 -3.13509 D25 -0.00900 0.00000 0.00006 -0.00070 -0.00064 -0.00963 D26 -3.13187 0.00000 -0.00006 -0.00005 -0.00010 -3.13198 D27 0.01120 0.00000 -0.00012 0.00011 -0.00001 0.01119 D28 -0.00731 0.00000 -0.00005 0.00017 0.00013 -0.00719 D29 3.13576 0.00001 -0.00011 0.00033 0.00022 3.13598 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.002602 0.001800 NO RMS Displacement 0.000620 0.001200 YES Predicted change in Energy=-3.575503D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.243177 -1.422648 -0.895675 2 1 0 0.351138 -1.357845 -1.491112 3 1 0 1.888933 -2.257040 -1.093384 4 6 0 1.526405 -0.528817 0.028425 5 1 0 2.430566 -0.626803 0.605802 6 6 0 0.674158 0.670937 0.363242 7 1 0 -0.245500 0.650050 -0.209517 8 1 0 0.411597 0.636878 1.417189 9 6 0 1.418791 2.005366 0.084891 10 1 0 2.373014 1.985994 0.605479 11 1 0 0.842108 2.829288 0.490395 12 6 0 1.647956 2.221196 -1.390341 13 1 0 2.208211 1.451613 -1.889981 14 6 0 1.198915 3.253857 -2.071995 15 1 0 1.381180 3.358831 -3.124671 16 1 0 0.631221 4.039172 -1.607010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074466 0.000000 3 H 1.073452 1.825254 0.000000 4 C 1.316477 2.092255 2.092040 0.000000 5 H 2.073089 3.042284 2.416251 1.077252 0.000000 6 C 2.508336 2.767476 3.488622 1.509251 2.197255 7 H 2.642546 2.455627 3.713245 2.141493 3.075130 8 H 3.206636 3.527150 4.106124 2.128452 2.516241 9 C 3.569822 3.864564 4.447186 2.537095 2.867638 10 H 3.892151 4.434517 4.596064 2.715514 2.613431 11 H 4.490102 4.658273 5.429082 3.458114 3.805402 12 C 3.699479 3.808074 4.494535 3.096812 3.564851 13 H 3.190818 3.391294 3.806654 2.840289 3.255485 14 C 4.822385 4.724823 5.639485 4.339083 4.873098 15 H 5.277311 5.096718 5.993491 5.007685 5.559039 16 H 5.541838 5.405523 6.441113 4.933815 5.468592 6 7 8 9 10 6 C 0.000000 7 H 1.083632 0.000000 8 H 1.086693 1.754457 0.000000 9 C 1.553273 2.166431 2.159216 0.000000 10 H 2.161983 3.050505 2.515183 1.087165 0.000000 11 H 2.168607 2.534137 2.418874 1.084364 1.751589 12 C 2.535082 2.729107 3.452661 1.508446 2.136428 13 H 2.835452 3.080124 3.850842 2.197714 2.557351 14 C 3.588485 3.512118 4.432026 2.501846 3.186668 15 H 4.459842 4.299036 5.383085 3.483471 4.096637 16 H 3.902402 3.769321 4.557369 2.760283 3.484895 11 12 13 14 15 11 H 0.000000 12 C 2.134557 0.000000 13 H 3.070898 1.075074 0.000000 14 C 2.621719 1.316313 2.073618 0.000000 15 H 3.693199 2.091240 2.417833 1.073483 0.000000 16 H 2.430514 2.094214 3.043424 1.074806 1.824445 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 2.275544 -0.970018 0.132881 2 1 0 2.042680 -1.402612 1.088451 3 1 0 3.007087 -1.486636 -0.458937 4 6 0 1.697252 0.135540 -0.287158 5 1 0 1.956266 0.539636 -1.251570 6 6 0 0.659893 0.916660 0.481983 7 1 0 0.515801 0.483429 1.464738 8 1 0 1.010222 1.936674 0.615181 9 6 0 -0.702698 0.958027 -0.262526 10 1 0 -0.536107 1.325564 -1.272027 11 1 0 -1.362580 1.659522 0.235778 12 6 0 -1.352359 -0.402272 -0.316704 13 1 0 -0.772382 -1.174590 -0.788863 14 6 0 -2.538066 -0.683266 0.181112 15 1 0 -2.955013 -1.670894 0.125316 16 1 0 -3.143371 0.061879 0.664404 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0077330 1.9302531 1.6595133 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6636604272 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.692661209 A.U. after 8 cycles Convg = 0.3797D-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 0.000005075 -0.000000444 0.000000907 2 1 -0.000001139 -0.000000693 0.000000361 3 1 -0.000003211 -0.000002476 0.000003944 4 6 -0.000000345 0.000007200 -0.000015491 5 1 0.000001428 0.000002375 0.000001376 6 6 0.000003090 0.000000545 0.000001689 7 1 0.000002985 0.000002503 0.000000361 8 1 -0.000007654 -0.000002775 0.000005905 9 6 -0.000009779 -0.000004436 -0.000003994 10 1 0.000001827 -0.000003386 0.000001672 11 1 0.000004641 0.000000236 0.000003029 12 6 0.000003839 0.000010848 0.000000618 13 1 0.000000871 -0.000001488 0.000000235 14 6 0.000002355 -0.000005058 -0.000000422 15 1 -0.000003256 -0.000002275 -0.000000585 16 1 -0.000000728 -0.000000676 0.000000396 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015491 RMS 0.000004221 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000009217 RMS 0.000003204 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -3.90D-08 DEPred=-3.58D-08 R= 1.09D+00 Trust test= 1.09D+00 RLast= 2.91D-03 DXMaxT set to 5.05D-01 ITU= 0 0 1 1 1 1 0 Eigenvalues --- 0.00221 0.00321 0.00423 0.01726 0.02024 Eigenvalues --- 0.03163 0.03202 0.03290 0.03611 0.04156 Eigenvalues --- 0.05314 0.05460 0.05539 0.09048 0.09283 Eigenvalues --- 0.12772 0.13876 0.15657 0.15998 0.16002 Eigenvalues --- 0.16025 0.16064 0.16173 0.21862 0.22109 Eigenvalues --- 0.23287 0.24988 0.27877 0.31485 0.32755 Eigenvalues --- 0.35336 0.35419 0.35537 0.36503 0.36600 Eigenvalues --- 0.36668 0.36727 0.36755 0.36830 0.37344 Eigenvalues --- 0.63035 0.63702 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-2.57991693D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.13375 -0.08207 -0.07726 0.01962 0.00596 Iteration 1 RMS(Cart)= 0.00042241 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03045 0.00000 0.00000 0.00001 0.00000 2.03045 R2 2.02853 0.00000 0.00000 0.00000 0.00000 2.02853 R3 2.48778 0.00000 0.00001 -0.00001 0.00000 2.48778 R4 2.03571 0.00000 0.00000 0.00000 0.00000 2.03571 R5 2.85207 0.00000 -0.00002 0.00000 -0.00002 2.85205 R6 2.04777 0.00000 -0.00002 0.00001 -0.00001 2.04776 R7 2.05355 0.00001 0.00002 0.00000 0.00002 2.05357 R8 2.93526 -0.00001 0.00002 0.00000 0.00001 2.93528 R9 2.05445 0.00000 0.00000 0.00001 0.00001 2.05445 R10 2.04915 0.00000 -0.00001 0.00000 -0.00001 2.04914 R11 2.85055 0.00000 -0.00002 -0.00001 -0.00003 2.85052 R12 2.03159 0.00000 -0.00001 0.00001 0.00000 2.03159 R13 2.48747 -0.00001 0.00001 -0.00002 0.00000 2.48747 R14 2.02859 0.00000 0.00000 0.00000 0.00000 2.02859 R15 2.03109 0.00000 0.00000 0.00000 0.00000 2.03109 A1 2.03113 0.00000 -0.00001 0.00000 -0.00001 2.03112 A2 2.12547 0.00000 0.00000 0.00000 0.00000 2.12547 A3 2.12659 0.00000 0.00001 -0.00001 0.00001 2.12659 A4 2.08868 0.00000 -0.00001 -0.00001 -0.00002 2.08866 A5 2.18213 0.00001 -0.00004 0.00003 -0.00001 2.18212 A6 2.01236 -0.00001 0.00004 -0.00002 0.00002 2.01238 A7 1.92480 0.00000 -0.00003 0.00004 0.00001 1.92481 A8 1.90358 0.00000 0.00001 0.00001 0.00002 1.90360 A9 1.95247 -0.00001 0.00003 -0.00005 -0.00001 1.95245 A10 1.88280 0.00000 0.00002 -0.00002 0.00000 1.88280 A11 1.90572 0.00000 0.00000 0.00000 0.00000 1.90571 A12 1.89289 0.00001 -0.00003 0.00003 0.00000 1.89289 A13 1.89616 0.00000 -0.00001 0.00000 -0.00001 1.89615 A14 1.90795 0.00000 -0.00002 0.00003 0.00001 1.90796 A15 1.95089 -0.00001 -0.00001 -0.00004 -0.00006 1.95084 A16 1.87680 0.00000 0.00001 0.00000 0.00000 1.87681 A17 1.91507 0.00000 0.00002 0.00001 0.00003 1.91510 A18 1.91537 0.00000 0.00002 0.00001 0.00003 1.91540 A19 2.01669 0.00000 0.00004 -0.00002 0.00002 2.01670 A20 2.17350 0.00000 -0.00002 0.00002 0.00000 2.17350 A21 2.09288 0.00000 -0.00001 0.00000 -0.00001 2.09287 A22 2.12540 0.00000 0.00000 0.00000 0.00000 2.12540 A23 2.12864 0.00000 0.00000 -0.00001 0.00000 2.12863 A24 2.02914 0.00000 -0.00001 0.00001 0.00000 2.02915 D1 -3.14146 0.00000 0.00003 -0.00012 -0.00008 -3.14154 D2 -0.00601 0.00000 0.00004 0.00003 0.00007 -0.00595 D3 0.00330 0.00000 0.00001 0.00005 0.00006 0.00336 D4 3.13875 0.00001 0.00002 0.00019 0.00021 3.13896 D5 0.07983 -0.00001 -0.00031 -0.00035 -0.00067 0.07917 D6 2.14446 0.00000 -0.00030 -0.00035 -0.00065 2.14380 D7 -2.04476 0.00000 -0.00032 -0.00034 -0.00066 -2.04542 D8 -3.06767 0.00000 -0.00031 -0.00021 -0.00052 -3.06819 D9 -1.00304 0.00000 -0.00030 -0.00021 -0.00051 -1.00355 D10 1.09092 0.00000 -0.00032 -0.00020 -0.00051 1.09041 D11 -0.93436 0.00000 -0.00004 0.00000 -0.00004 -0.93440 D12 -2.97771 0.00000 -0.00003 -0.00001 -0.00004 -2.97775 D13 1.18136 0.00000 -0.00003 -0.00001 -0.00004 1.18132 D14 -3.06989 0.00000 -0.00003 -0.00001 -0.00004 -3.06993 D15 1.16994 0.00000 -0.00002 -0.00002 -0.00004 1.16990 D16 -0.95417 0.00000 -0.00002 -0.00002 -0.00004 -0.95421 D17 1.16585 0.00000 -0.00003 0.00000 -0.00003 1.16583 D18 -0.87749 0.00000 -0.00002 -0.00001 -0.00003 -0.87753 D19 -3.00161 0.00000 -0.00002 -0.00001 -0.00003 -3.00164 D20 -1.01526 0.00000 -0.00004 -0.00050 -0.00053 -1.01579 D21 2.11020 0.00000 -0.00006 -0.00064 -0.00070 2.10950 D22 1.08948 0.00000 -0.00004 -0.00052 -0.00056 1.08892 D23 -2.06825 -0.00001 -0.00006 -0.00066 -0.00072 -2.06898 D24 -3.13509 0.00000 -0.00002 -0.00051 -0.00053 -3.13561 D25 -0.00963 0.00000 -0.00004 -0.00065 -0.00069 -0.01032 D26 -3.13198 0.00001 -0.00002 0.00022 0.00020 -3.13178 D27 0.01119 0.00000 0.00000 0.00007 0.00007 0.01126 D28 -0.00719 0.00000 -0.00004 0.00007 0.00003 -0.00716 D29 3.13598 0.00000 -0.00002 -0.00008 -0.00010 3.13588 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001617 0.001800 YES RMS Displacement 0.000422 0.001200 YES Predicted change in Energy=-1.105019D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0745 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0735 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3165 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0773 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5093 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0836 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0867 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5533 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0872 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0844 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5084 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0751 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3163 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0735 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0748 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.3751 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.7803 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.8444 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.6724 -DE/DX = 0.0 ! ! A5 A(1,4,6) 125.0269 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.2998 -DE/DX = 0.0 ! ! A7 A(4,6,7) 110.283 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.0673 -DE/DX = 0.0 ! ! A9 A(4,6,9) 111.8682 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.8767 -DE/DX = 0.0 ! ! A11 A(7,6,9) 109.1896 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.4548 -DE/DX = 0.0 ! ! A13 A(6,9,10) 108.6421 -DE/DX = 0.0 ! ! A14 A(6,9,11) 109.3176 -DE/DX = 0.0 ! ! A15 A(6,9,12) 111.7779 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.533 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.7253 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.7429 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.5478 -DE/DX = 0.0 ! ! A20 A(9,12,14) 124.5324 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.9134 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.7766 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.962 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.2614 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -179.9923 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -0.3446 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.1893 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 179.837 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 4.5742 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 122.8684 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) -117.1563 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) -175.7644 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) -57.4702 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) 62.5052 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) -53.5349 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -170.6101 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) 67.6872 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) -175.892 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) 67.0328 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) -54.6699 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) 66.7986 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) -50.2766 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -171.9794 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) -58.1699 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) 120.9053 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) 62.4227 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) -118.5021 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -179.6272 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) -0.552 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) -179.4491 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) 0.6411 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -0.4118 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 179.6784 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.243177 -1.422648 -0.895675 2 1 0 0.351138 -1.357845 -1.491112 3 1 0 1.888933 -2.257040 -1.093384 4 6 0 1.526405 -0.528817 0.028425 5 1 0 2.430566 -0.626803 0.605802 6 6 0 0.674158 0.670937 0.363242 7 1 0 -0.245500 0.650050 -0.209517 8 1 0 0.411597 0.636878 1.417189 9 6 0 1.418791 2.005366 0.084891 10 1 0 2.373014 1.985994 0.605479 11 1 0 0.842108 2.829288 0.490395 12 6 0 1.647956 2.221196 -1.390341 13 1 0 2.208211 1.451613 -1.889981 14 6 0 1.198915 3.253857 -2.071995 15 1 0 1.381180 3.358831 -3.124671 16 1 0 0.631221 4.039172 -1.607010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074466 0.000000 3 H 1.073452 1.825254 0.000000 4 C 1.316477 2.092255 2.092040 0.000000 5 H 2.073089 3.042284 2.416251 1.077252 0.000000 6 C 2.508336 2.767476 3.488622 1.509251 2.197255 7 H 2.642546 2.455627 3.713245 2.141493 3.075130 8 H 3.206636 3.527150 4.106124 2.128452 2.516241 9 C 3.569822 3.864564 4.447186 2.537095 2.867638 10 H 3.892151 4.434517 4.596064 2.715514 2.613431 11 H 4.490102 4.658273 5.429082 3.458114 3.805402 12 C 3.699479 3.808074 4.494535 3.096812 3.564851 13 H 3.190818 3.391294 3.806654 2.840289 3.255485 14 C 4.822385 4.724823 5.639485 4.339083 4.873098 15 H 5.277311 5.096718 5.993491 5.007685 5.559039 16 H 5.541838 5.405523 6.441113 4.933815 5.468592 6 7 8 9 10 6 C 0.000000 7 H 1.083632 0.000000 8 H 1.086693 1.754457 0.000000 9 C 1.553273 2.166431 2.159216 0.000000 10 H 2.161983 3.050505 2.515183 1.087165 0.000000 11 H 2.168607 2.534137 2.418874 1.084364 1.751589 12 C 2.535082 2.729107 3.452661 1.508446 2.136428 13 H 2.835452 3.080124 3.850842 2.197714 2.557351 14 C 3.588485 3.512118 4.432026 2.501846 3.186668 15 H 4.459842 4.299036 5.383085 3.483471 4.096637 16 H 3.902402 3.769321 4.557369 2.760283 3.484895 11 12 13 14 15 11 H 0.000000 12 C 2.134557 0.000000 13 H 3.070898 1.075074 0.000000 14 C 2.621719 1.316313 2.073618 0.000000 15 H 3.693199 2.091240 2.417833 1.073483 0.000000 16 H 2.430514 2.094214 3.043424 1.074806 1.824445 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 2.275544 -0.970018 0.132881 2 1 0 2.042680 -1.402612 1.088451 3 1 0 3.007087 -1.486636 -0.458937 4 6 0 1.697252 0.135540 -0.287158 5 1 0 1.956266 0.539636 -1.251570 6 6 0 0.659893 0.916660 0.481983 7 1 0 0.515801 0.483429 1.464738 8 1 0 1.010222 1.936674 0.615181 9 6 0 -0.702698 0.958027 -0.262526 10 1 0 -0.536107 1.325564 -1.272027 11 1 0 -1.362580 1.659522 0.235778 12 6 0 -1.352359 -0.402272 -0.316704 13 1 0 -0.772382 -1.174590 -0.788863 14 6 0 -2.538066 -0.683266 0.181112 15 1 0 -2.955013 -1.670894 0.125316 16 1 0 -3.143371 0.061879 0.664404 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0077330 1.9302531 1.6595133 ********************************************************************** 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 -1.09975 -1.04993 -0.97707 -0.86554 Alpha occ. eigenvalues -- -0.76629 -0.74785 -0.65285 -0.63720 -0.60049 Alpha occ. eigenvalues -- -0.59745 -0.54803 -0.52248 -0.50763 -0.47398 Alpha occ. eigenvalues -- -0.46478 -0.36990 -0.35245 Alpha virt. eigenvalues -- 0.18420 0.19631 0.29152 0.30100 0.30627 Alpha virt. eigenvalues -- 0.30956 0.33291 0.35806 0.36381 0.37593 Alpha virt. eigenvalues -- 0.38115 0.38942 0.43551 0.50523 0.52541 Alpha virt. eigenvalues -- 0.59831 0.60599 0.86680 0.87426 0.94276 Alpha virt. eigenvalues -- 0.95012 0.96972 1.01304 1.02698 1.04079 Alpha virt. eigenvalues -- 1.08678 1.10367 1.11573 1.11996 1.14072 Alpha virt. eigenvalues -- 1.17226 1.19479 1.29577 1.31550 1.34792 Alpha virt. eigenvalues -- 1.34971 1.38376 1.40008 1.40318 1.43622 Alpha virt. eigenvalues -- 1.44691 1.53723 1.59673 1.63881 1.66032 Alpha virt. eigenvalues -- 1.73918 1.77066 2.01323 2.08151 2.32999 Alpha virt. eigenvalues -- 2.48420 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.195682 0.399408 0.395993 0.541953 -0.041058 -0.078916 2 H 0.399408 0.464951 -0.021369 -0.054379 0.002299 -0.001786 3 H 0.395993 -0.021369 0.466341 -0.051576 -0.002096 0.002579 4 C 0.541953 -0.054379 -0.051576 5.288903 0.397760 0.270178 5 H -0.041058 0.002299 -0.002096 0.397760 0.460387 -0.040622 6 C -0.078916 -0.001786 0.002579 0.270178 -0.040622 5.455913 7 H 0.001848 0.002247 0.000054 -0.048853 0.002209 0.388735 8 H 0.001064 0.000055 -0.000063 -0.048689 -0.000657 0.386856 9 C 0.000612 0.000001 -0.000071 -0.091473 0.000041 0.248858 10 H 0.000181 0.000006 0.000000 -0.001453 0.001976 -0.048713 11 H -0.000048 0.000000 0.000001 0.003525 -0.000037 -0.037511 12 C 0.000108 0.000067 0.000002 -0.000172 0.000154 -0.090432 13 H 0.001680 0.000050 0.000035 0.004263 0.000078 -0.001732 14 C 0.000054 0.000004 0.000000 0.000198 0.000000 0.000544 15 H 0.000000 0.000000 0.000000 0.000001 0.000000 -0.000070 16 H 0.000000 0.000000 0.000000 -0.000001 0.000000 0.000012 7 8 9 10 11 12 1 C 0.001848 0.001064 0.000612 0.000181 -0.000048 0.000108 2 H 0.002247 0.000055 0.000001 0.000006 0.000000 0.000067 3 H 0.000054 -0.000063 -0.000071 0.000000 0.000001 0.000002 4 C -0.048853 -0.048689 -0.091473 -0.001453 0.003525 -0.000172 5 H 0.002209 -0.000657 0.000041 0.001976 -0.000037 0.000154 6 C 0.388735 0.386856 0.248858 -0.048713 -0.037511 -0.090432 7 H 0.489415 -0.021921 -0.041340 0.003157 -0.000745 -0.000314 8 H -0.021921 0.503825 -0.044840 -0.000458 -0.002192 0.004085 9 C -0.041340 -0.044840 5.462604 0.383743 0.393961 0.265651 10 H 0.003157 -0.000458 0.383743 0.514249 -0.023282 -0.048377 11 H -0.000745 -0.002192 0.393961 -0.023282 0.491683 -0.050617 12 C -0.000314 0.004085 0.265651 -0.048377 -0.050617 5.290728 13 H 0.000339 0.000021 -0.039530 -0.000045 0.002173 0.394977 14 C 0.000860 -0.000026 -0.080359 0.000659 0.001974 0.544570 15 H -0.000011 0.000001 0.002671 -0.000066 0.000058 -0.051775 16 H 0.000046 -0.000001 -0.001840 0.000083 0.002396 -0.054817 13 14 15 16 1 C 0.001680 0.000054 0.000000 0.000000 2 H 0.000050 0.000004 0.000000 0.000000 3 H 0.000035 0.000000 0.000000 0.000000 4 C 0.004263 0.000198 0.000001 -0.000001 5 H 0.000078 0.000000 0.000000 0.000000 6 C -0.001732 0.000544 -0.000070 0.000012 7 H 0.000339 0.000860 -0.000011 0.000046 8 H 0.000021 -0.000026 0.000001 -0.000001 9 C -0.039530 -0.080359 0.002671 -0.001840 10 H -0.000045 0.000659 -0.000066 0.000083 11 H 0.002173 0.001974 0.000058 0.002396 12 C 0.394977 0.544570 -0.051775 -0.054817 13 H 0.441859 -0.038965 -0.001940 0.002189 14 C -0.038965 5.195735 0.396778 0.399797 15 H -0.001940 0.396778 0.467848 -0.021972 16 H 0.002189 0.399797 -0.021972 0.472546 Mulliken atomic charges: 1 1 C -0.418561 2 H 0.208447 3 H 0.210169 4 C -0.210185 5 H 0.219567 6 C -0.453893 7 H 0.224273 8 H 0.222941 9 C -0.458688 10 H 0.218340 11 H 0.218662 12 C -0.203839 13 H 0.234550 14 C -0.421824 15 H 0.208477 16 H 0.201564 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000056 4 C 0.009383 6 C -0.006680 9 C -0.021687 12 C 0.030711 14 C -0.011783 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 772.0393 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1588 Y= 0.2969 Z= -0.0519 Tot= 0.3407 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0484 YY= -37.4358 ZZ= -39.2217 XY= -0.8906 XZ= -2.1007 YZ= -0.1643 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1465 YY= 1.4662 ZZ= -0.3197 XY= -0.8906 XZ= -2.1007 YZ= -0.1643 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.7660 YYY= -0.4761 ZZZ= -0.0854 XYY= -0.1281 XXY= -4.9193 XXZ= 1.0434 XZZ= 4.0099 YZZ= 0.8172 YYZ= 0.1330 XYZ= -1.8084 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -768.8147 YYYY= -212.9194 ZZZZ= -89.9700 XXXY= -11.2165 XXXZ= -30.2803 YYYX= 2.7995 YYYZ= 1.4196 ZZZX= -2.5765 ZZZY= -2.9723 XXYY= -148.5320 XXZZ= -145.8840 YYZZ= -50.9621 XXYZ= 1.3007 YYXZ= 0.0171 ZZXY= -3.3541 N-N= 2.176636604272D+02 E-N=-9.735440492216D+02 KE= 2.312809904007D+02 1|1|UNPC-CHWS-282|FOpt|RHF|3-21G|C6H10|DK2710|26-Nov-2012|0||# opt hf/ 3-21g geom=connectivity||Title Card Required||0,1|C,1.2431765176,-1.42 26484459,-0.8956749876|H,0.351137982,-1.3578449438,-1.4911117425|H,1.8 889328624,-2.257039577,-1.0933837834|C,1.52640549,-0.5288171385,0.0284 245433|H,2.4305659137,-0.6268026548,0.6058019322|C,0.6741580291,0.6709 366187,0.3632417001|H,-0.2454997704,0.6500496016,-0.2095165239|H,0.411 5974515,0.6368779962,1.4171888|C,1.4187910923,2.0053656655,0.084891322 6|H,2.373014313,1.985994334,0.6054790596|H,0.8421082167,2.8292883657,0 .4903951355|C,1.6479562877,2.2211962086,-1.3903407044|H,2.208211075,1. 4516133551,-1.8899806881|C,1.1989151179,3.25385744,-2.0719948732|H,1.3 811801511,3.3588305727,-3.1246709385|H,0.6312208503,4.0391722719,-1.60 70095219||Version=EM64W-G09RevC.01|State=1-A|HF=-231.6926612|RMSD=3.79 7e-009|RMSF=4.221e-006|Dipole=0.0051507,-0.0241581,0.1317313|Quadrupol e=-0.274049,-0.3887563,0.6628052,-1.5746608,0.449697,0.9293063|PG=C01 [X(C6H10)]||@ SILVERMAN'S PARADOX - IF MURPHY'S LAW CAN GO WRONG, IT WILL. Job cpu time: 0 days 0 hours 0 minutes 11.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 26 18:05:34 2012.