Entering Link 1 = C:\G09W\l1.exe PID= 3220. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 17-Mar-2011 ****************************************** %mem=250MB %chk=\\icfs16.cc.ic.ac.uk\mc608\Chemistry\Year 3\Term 2\Labs\Computational\Modul e 3\Gauche3_Opt.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; ----------- Gauche3 Opt ----------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.3786 1.02262 -0.08291 H -0.07154 1.64313 0.73292 H -0.1365 1.50352 -1.00759 C 0.35161 -0.33082 -0.0016 H 1.40813 -0.16978 -0.05396 H 0.10951 -0.81172 0.92307 C -1.89919 0.79084 -0.00756 H -2.4619 0.63628 -0.90443 C -2.52462 0.78264 1.19466 H -1.96191 0.9372 2.09153 H -3.58113 0.6216 1.24701 C -0.09033 -1.22389 -1.17579 H 0.44483 -1.19371 -2.10185 C -1.15705 -2.04802 -1.03617 H -1.69221 -2.07821 -0.11011 H -1.46411 -2.66854 -1.852 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.54 estimate D2E/DX2 ! ! R4 R(1,7) 1.54 estimate D2E/DX2 ! ! R5 R(4,5) 1.07 estimate D2E/DX2 ! ! R6 R(4,6) 1.07 estimate D2E/DX2 ! ! R7 R(4,12) 1.54 estimate D2E/DX2 ! ! R8 R(7,8) 1.07 estimate D2E/DX2 ! ! R9 R(7,9) 1.3552 estimate D2E/DX2 ! ! R10 R(9,10) 1.07 estimate D2E/DX2 ! ! R11 R(9,11) 1.07 estimate D2E/DX2 ! ! R12 R(12,13) 1.07 estimate D2E/DX2 ! ! R13 R(12,14) 1.3552 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,7) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,7) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,7) 109.4712 estimate D2E/DX2 ! ! A7 A(1,4,5) 109.4712 estimate D2E/DX2 ! ! A8 A(1,4,6) 109.4712 estimate D2E/DX2 ! ! A9 A(1,4,12) 109.4712 estimate D2E/DX2 ! ! A10 A(5,4,6) 109.4712 estimate D2E/DX2 ! ! A11 A(5,4,12) 109.4712 estimate D2E/DX2 ! ! A12 A(6,4,12) 109.4712 estimate D2E/DX2 ! ! A13 A(1,7,8) 120.0 estimate D2E/DX2 ! ! A14 A(1,7,9) 120.0 estimate D2E/DX2 ! ! A15 A(8,7,9) 120.0 estimate D2E/DX2 ! ! A16 A(7,9,10) 120.0 estimate D2E/DX2 ! ! A17 A(7,9,11) 120.0 estimate D2E/DX2 ! ! A18 A(10,9,11) 120.0 estimate D2E/DX2 ! ! A19 A(4,12,13) 120.0 estimate D2E/DX2 ! ! A20 A(4,12,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A22 A(12,14,15) 120.0 estimate D2E/DX2 ! ! A23 A(12,14,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -60.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 60.0 estimate D2E/DX2 ! ! D3 D(2,1,4,12) -180.0 estimate D2E/DX2 ! ! D4 D(3,1,4,5) 60.0 estimate D2E/DX2 ! ! D5 D(3,1,4,6) 180.0 estimate D2E/DX2 ! ! D6 D(3,1,4,12) -60.0 estimate D2E/DX2 ! ! D7 D(7,1,4,5) 180.0 estimate D2E/DX2 ! ! D8 D(7,1,4,6) -60.0 estimate D2E/DX2 ! ! D9 D(7,1,4,12) 60.0 estimate D2E/DX2 ! ! D10 D(2,1,7,8) 150.0 estimate D2E/DX2 ! ! D11 D(2,1,7,9) -30.0 estimate D2E/DX2 ! ! D12 D(3,1,7,8) 30.0 estimate D2E/DX2 ! ! D13 D(3,1,7,9) -150.0 estimate D2E/DX2 ! ! D14 D(4,1,7,8) -90.0 estimate D2E/DX2 ! ! D15 D(4,1,7,9) 90.0 estimate D2E/DX2 ! ! D16 D(1,4,12,13) 90.0 estimate D2E/DX2 ! ! D17 D(1,4,12,14) -90.0 estimate D2E/DX2 ! ! D18 D(5,4,12,13) -30.0 estimate D2E/DX2 ! ! D19 D(5,4,12,14) 150.0 estimate D2E/DX2 ! ! D20 D(6,4,12,13) -150.0 estimate D2E/DX2 ! ! D21 D(6,4,12,14) 30.0 estimate D2E/DX2 ! ! D22 D(1,7,9,10) 0.0001 estimate D2E/DX2 ! ! D23 D(1,7,9,11) -180.0 estimate D2E/DX2 ! ! D24 D(8,7,9,10) -179.9999 estimate D2E/DX2 ! ! D25 D(8,7,9,11) 0.0 estimate D2E/DX2 ! ! D26 D(4,12,14,15) -0.0001 estimate D2E/DX2 ! ! D27 D(4,12,14,16) -179.9999 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 179.9999 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 0.0001 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.378600 1.022617 -0.082913 2 1 0 -0.071536 1.643129 0.732916 3 1 0 -0.136501 1.503516 -1.007588 4 6 0 0.351609 -0.330817 -0.001603 5 1 0 1.408125 -0.169779 -0.053956 6 1 0 0.109510 -0.811716 0.923072 7 6 0 -1.899193 0.790843 -0.007564 8 1 0 -2.461904 0.636283 -0.904430 9 6 0 -2.524618 0.782638 1.194660 10 1 0 -1.961908 0.937199 2.091525 11 1 0 -3.581134 0.621599 1.247012 12 6 0 -0.090333 -1.223890 -1.175787 13 1 0 0.444829 -1.193708 -2.101848 14 6 0 -1.157048 -2.048022 -1.036172 15 1 0 -1.692210 -2.078206 -0.110110 16 1 0 -1.464111 -2.668535 -1.852001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747303 0.000000 4 C 1.540000 2.148263 2.148263 0.000000 5 H 2.148263 2.468846 2.468846 1.070000 0.000000 6 H 2.148263 2.468846 3.024610 1.070000 1.747303 7 C 1.540000 2.148263 2.148263 2.514809 3.444314 8 H 2.272510 3.067328 2.483995 3.109057 4.043534 9 C 2.509019 2.640315 3.327561 3.308098 4.234691 10 H 2.691159 2.432624 3.641061 3.367701 4.145553 11 H 3.490808 3.691218 4.210284 4.234691 5.216465 12 C 2.514809 3.444314 2.732978 1.540000 2.148263 13 H 3.109057 4.043534 2.968226 2.272510 2.483995 14 C 3.308098 4.234691 3.695370 2.509019 3.327561 15 H 3.367701 4.145553 4.006797 2.691159 3.641061 16 H 4.234692 5.216465 4.458878 3.490808 4.210284 6 7 8 9 10 6 H 0.000000 7 C 2.732978 0.000000 8 H 3.471114 1.070000 0.000000 9 C 3.091012 1.355200 2.105120 0.000000 10 H 2.952077 2.105120 3.052261 1.070000 0.000000 11 H 3.972428 2.105120 2.425200 1.070000 1.853294 12 C 2.148263 2.948875 3.026256 3.946000 4.341478 13 H 3.067328 3.717379 3.637551 4.857008 5.283704 14 C 2.640315 3.109335 2.987557 3.854802 4.397936 15 H 2.432624 2.878332 2.931180 3.252654 3.743341 16 H 3.691218 3.944431 3.579847 4.724131 5.366612 11 12 13 14 15 11 H 0.000000 12 C 4.632654 0.000000 13 H 5.542435 1.070000 0.000000 14 C 4.268021 1.355200 2.105120 0.000000 15 H 3.563533 2.105120 3.052261 1.070000 0.000000 16 H 4.991058 2.105120 2.425200 1.070000 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.596404 1.127264 -0.341448 2 1 0 -1.309394 1.765276 0.137597 3 1 0 -0.327263 1.542274 -1.290253 4 6 0 0.659755 1.007325 0.541320 5 1 0 1.088691 1.977013 0.684912 6 1 0 0.390615 0.592315 1.490124 7 6 0 -1.213750 -0.268362 -0.548113 8 1 0 -0.907364 -0.871472 -1.377141 9 6 0 -2.145066 -0.732650 0.320020 10 1 0 -2.451453 -0.129541 1.149047 11 1 0 -2.574001 -1.702339 0.176428 12 6 0 1.685929 0.089064 -0.148147 13 1 0 2.412635 0.504405 -0.814698 14 6 0 1.668558 -1.245052 0.089337 15 1 0 0.941853 -1.660393 0.755889 16 1 0 2.381550 -1.883065 -0.389707 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4511603 2.5484458 1.9996010 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.8991525522 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.681011988 A.U. after 12 cycles Convg = 0.5216D-08 -V/T = 2.0024 ********************************************************************** 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 -- -11.17473 -11.17417 -11.16516 -11.16442 -11.15721 Alpha occ. eigenvalues -- -11.15673 -1.09587 -1.03279 -0.96886 -0.86203 Alpha occ. eigenvalues -- -0.76445 -0.74543 -0.65674 -0.63879 -0.59199 Alpha occ. eigenvalues -- -0.57649 -0.54925 -0.53311 -0.50949 -0.47363 Alpha occ. eigenvalues -- -0.46209 -0.34958 -0.34932 Alpha virt. eigenvalues -- 0.17092 0.19128 0.28945 0.29766 0.30683 Alpha virt. eigenvalues -- 0.32439 0.34368 0.36303 0.36703 0.37545 Alpha virt. eigenvalues -- 0.38302 0.38629 0.45026 0.48993 0.50681 Alpha virt. eigenvalues -- 0.57114 0.57500 0.86732 0.88804 0.93068 Alpha virt. eigenvalues -- 0.95767 0.98673 1.01478 1.03299 1.04499 Alpha virt. eigenvalues -- 1.06587 1.08023 1.09530 1.10016 1.15765 Alpha virt. eigenvalues -- 1.18918 1.21277 1.30550 1.32073 1.35215 Alpha virt. eigenvalues -- 1.35902 1.37404 1.40241 1.40585 1.45197 Alpha virt. eigenvalues -- 1.46076 1.48554 1.58326 1.63599 1.69977 Alpha virt. eigenvalues -- 1.76321 1.77885 1.99740 2.09288 2.36681 Alpha virt. eigenvalues -- 2.51957 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.463028 0.391448 0.386110 0.236508 -0.043271 -0.044394 2 H 0.391448 0.486072 -0.021795 -0.041278 -0.001256 -0.001189 3 H 0.386110 -0.021795 0.499938 -0.044948 -0.001048 0.003107 4 C 0.236508 -0.041278 -0.044948 5.451517 0.384242 0.393328 5 H -0.043271 -0.001256 -0.001048 0.384242 0.502356 -0.021672 6 H -0.044394 -0.001189 0.003107 0.393328 -0.021672 0.479994 7 C 0.280445 -0.044402 -0.043151 -0.097587 0.004474 -0.001990 8 H -0.030219 0.001646 -0.001119 0.000554 -0.000025 0.000099 9 C -0.090657 -0.000216 0.002782 0.000895 -0.000042 0.002390 10 H -0.001907 0.001579 0.000058 0.000201 -0.000005 0.000373 11 H 0.002511 0.000044 -0.000055 -0.000049 0.000001 -0.000022 12 C -0.098916 0.004156 -0.000809 0.281819 -0.042073 -0.044339 13 H 0.001028 -0.000035 0.000451 -0.030747 -0.001476 0.001596 14 C 0.000027 -0.000049 0.000390 -0.089498 0.002723 -0.000423 15 H -0.000060 0.000004 0.000026 -0.002345 0.000088 0.001612 16 H -0.000069 0.000001 0.000002 0.002529 -0.000053 0.000055 7 8 9 10 11 12 1 C 0.280445 -0.030219 -0.090657 -0.001907 0.002511 -0.098916 2 H -0.044402 0.001646 -0.000216 0.001579 0.000044 0.004156 3 H -0.043151 -0.001119 0.002782 0.000058 -0.000055 -0.000809 4 C -0.097587 0.000554 0.000895 0.000201 -0.000049 0.281819 5 H 0.004474 -0.000025 -0.000042 -0.000005 0.000001 -0.042073 6 H -0.001990 0.000099 0.002390 0.000373 -0.000022 -0.044339 7 C 5.305978 0.399025 0.522071 -0.054514 -0.050384 -0.007230 8 H 0.399025 0.432612 -0.039086 0.001931 -0.001279 0.001866 9 C 0.522071 -0.039086 5.235909 0.400246 0.394703 -0.000026 10 H -0.054514 0.001931 0.400246 0.467366 -0.019109 -0.000007 11 H -0.050384 -0.001279 0.394703 -0.019109 0.464131 -0.000005 12 C -0.007230 0.001866 -0.000026 -0.000007 -0.000005 5.317185 13 H 0.000030 0.000009 -0.000001 0.000000 0.000000 0.400628 14 C -0.004584 0.000985 -0.000809 -0.000004 0.000004 0.526300 15 H 0.002862 -0.000099 0.001705 0.000009 0.000034 -0.052057 16 H 0.000096 0.000019 0.000013 0.000000 0.000000 -0.051435 13 14 15 16 1 C 0.001028 0.000027 -0.000060 -0.000069 2 H -0.000035 -0.000049 0.000004 0.000001 3 H 0.000451 0.000390 0.000026 0.000002 4 C -0.030747 -0.089498 -0.002345 0.002529 5 H -0.001476 0.002723 0.000088 -0.000053 6 H 0.001596 -0.000423 0.001612 0.000055 7 C 0.000030 -0.004584 0.002862 0.000096 8 H 0.000009 0.000985 -0.000099 0.000019 9 C -0.000001 -0.000809 0.001705 0.000013 10 H 0.000000 -0.000004 0.000009 0.000000 11 H 0.000000 0.000004 0.000034 0.000000 12 C 0.400628 0.526300 -0.052057 -0.051435 13 H 0.446611 -0.040269 0.001899 -0.001376 14 C -0.040269 5.231702 0.396629 0.393456 15 H 0.001899 0.396629 0.447794 -0.018188 16 H -0.001376 0.393456 -0.018188 0.467457 Mulliken atomic charges: 1 1 C -0.451613 2 H 0.225271 3 H 0.220061 4 C -0.445141 5 H 0.217038 6 H 0.231472 7 C -0.211139 8 H 0.233080 9 C -0.429876 10 H 0.203783 11 H 0.209473 12 C -0.235057 13 H 0.221652 14 C -0.416582 15 H 0.220086 16 H 0.207493 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.006281 4 C 0.003369 7 C 0.021940 9 C -0.016621 12 C -0.013405 14 C 0.010998 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 674.9838 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1377 Y= 0.3442 Z= -0.1464 Tot= 0.3986 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.7603 YY= -37.0842 ZZ= -38.8909 XY= 0.7283 XZ= -2.8710 YZ= 0.4413 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.8485 YY= 1.8276 ZZ= 0.0209 XY= 0.7283 XZ= -2.8710 YZ= 0.4413 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.7468 YYY= -1.2971 ZZZ= -0.3719 XYY= 0.1994 XXY= -1.4938 XXZ= -1.1089 XZZ= -1.1754 YZZ= 0.6917 YYZ= -0.5665 XYZ= -0.7383 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -584.9815 YYYY= -257.5995 ZZZZ= -101.8088 XXXY= 5.1990 XXXZ= -29.5842 YYYX= 1.8792 YYYZ= 2.0999 ZZZX= -4.1640 ZZZY= 0.4405 XXYY= -125.6386 XXZZ= -113.4497 YYZZ= -61.3226 XXYZ= 3.8290 YYXZ= -1.9268 ZZXY= 0.8367 N-N= 2.218991525522D+02 E-N=-9.819917228823D+02 KE= 2.311360657923D+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 -0.022558323 -0.012790127 -0.002921556 2 1 0.002096023 0.007355614 0.006223288 3 1 0.004017743 0.006203035 -0.007677166 4 6 -0.005550507 -0.005722617 -0.027482585 5 1 0.011140354 0.000793063 0.001812296 6 1 -0.001095669 -0.003513037 0.007271104 7 6 -0.007614990 0.011901568 0.052334424 8 1 0.002668220 -0.000563731 -0.002222012 9 6 0.019101450 -0.000277562 -0.050657222 10 1 -0.002861188 0.000717472 0.004735673 11 1 -0.001738361 -0.000608132 0.005474385 12 6 -0.036769450 -0.028565755 0.026313725 13 1 0.002894141 0.003519889 -0.001500916 14 6 0.043810608 0.027913391 -0.011487082 15 1 -0.002639850 -0.003891971 -0.000694281 16 1 -0.004900200 -0.002471099 0.000477925 ------------------------------------------------------------------- Cartesian Forces: Max 0.052334424 RMS 0.016843894 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.042860563 RMS 0.009414249 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01215 0.01215 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-1.78933801D-02 EMin= 2.36824096D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.17623205 RMS(Int)= 0.00563319 Iteration 2 RMS(Cart)= 0.00994661 RMS(Int)= 0.00037440 Iteration 3 RMS(Cart)= 0.00003519 RMS(Int)= 0.00037366 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00037366 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00961 0.00000 0.02463 0.02463 2.04664 R2 2.02201 0.01033 0.00000 0.02648 0.02648 2.04848 R3 2.91018 0.01348 0.00000 0.04447 0.04447 2.95465 R4 2.91018 -0.01064 0.00000 -0.03512 -0.03512 2.87506 R5 2.02201 0.01103 0.00000 0.02827 0.02827 2.05028 R6 2.02201 0.00811 0.00000 0.02079 0.02079 2.04279 R7 2.91018 -0.00866 0.00000 -0.02856 -0.02856 2.88162 R8 2.02201 0.00054 0.00000 0.00139 0.00139 2.02339 R9 2.56096 -0.04257 0.00000 -0.07641 -0.07641 2.48455 R10 2.02201 0.00257 0.00000 0.00658 0.00658 2.02859 R11 2.02201 0.00208 0.00000 0.00532 0.00532 2.02733 R12 2.02201 0.00285 0.00000 0.00729 0.00729 2.02930 R13 2.56096 -0.04286 0.00000 -0.07692 -0.07692 2.48403 R14 2.02201 0.00083 0.00000 0.00213 0.00213 2.02413 R15 2.02201 0.00247 0.00000 0.00634 0.00634 2.02835 A1 1.91063 0.00079 0.00000 -0.02460 -0.02498 1.88566 A2 1.91063 -0.00222 0.00000 -0.00509 -0.00469 1.90594 A3 1.91063 -0.00696 0.00000 -0.03719 -0.03736 1.87327 A4 1.91063 -0.00506 0.00000 -0.01516 -0.01623 1.89440 A5 1.91063 -0.00232 0.00000 0.00721 0.00653 1.91717 A6 1.91063 0.01578 0.00000 0.07483 0.07441 1.98505 A7 1.91063 -0.00529 0.00000 -0.03067 -0.03021 1.88042 A8 1.91063 -0.00281 0.00000 0.00308 0.00176 1.91239 A9 1.91063 0.01586 0.00000 0.07452 0.07402 1.98465 A10 1.91063 0.00112 0.00000 -0.02103 -0.02139 1.88924 A11 1.91063 -0.00515 0.00000 -0.02739 -0.02678 1.88385 A12 1.91063 -0.00372 0.00000 0.00149 0.00005 1.91068 A13 2.09440 -0.00920 0.00000 -0.04350 -0.04352 2.05088 A14 2.09440 0.01155 0.00000 0.04857 0.04856 2.14295 A15 2.09440 -0.00236 0.00000 -0.00506 -0.00508 2.08932 A16 2.09440 0.00299 0.00000 0.01681 0.01681 2.11120 A17 2.09440 0.00390 0.00000 0.02194 0.02194 2.11634 A18 2.09440 -0.00689 0.00000 -0.03875 -0.03875 2.05564 A19 2.09440 -0.01208 0.00000 -0.05599 -0.05600 2.03840 A20 2.09440 0.01680 0.00000 0.07063 0.07062 2.16501 A21 2.09440 -0.00472 0.00000 -0.01464 -0.01465 2.07974 A22 2.09440 0.00292 0.00000 0.01639 0.01639 2.11078 A23 2.09440 0.00341 0.00000 0.01918 0.01918 2.11358 A24 2.09440 -0.00633 0.00000 -0.03557 -0.03557 2.05883 D1 -1.04720 0.00326 0.00000 0.07044 0.07032 -0.97688 D2 1.04720 -0.00033 0.00000 0.02779 0.02767 1.07487 D3 3.14159 0.00310 0.00000 0.07714 0.07761 -3.06398 D4 1.04720 -0.00024 0.00000 0.02791 0.02775 1.07495 D5 3.14159 -0.00383 0.00000 -0.01474 -0.01489 3.12670 D6 -1.04720 -0.00040 0.00000 0.03461 0.03504 -1.01215 D7 3.14159 0.00349 0.00000 0.07328 0.07296 -3.06863 D8 -1.04720 -0.00011 0.00000 0.03063 0.03031 -1.01689 D9 1.04720 0.00332 0.00000 0.07998 0.08025 1.12745 D10 2.61799 -0.00165 0.00000 0.01645 0.01679 2.63478 D11 -0.52360 -0.00193 0.00000 0.00693 0.00735 -0.51625 D12 0.52360 0.00308 0.00000 0.06494 0.06519 0.58879 D13 -2.61799 0.00279 0.00000 0.05542 0.05575 -2.56225 D14 -1.57080 0.00103 0.00000 0.03327 0.03255 -1.53824 D15 1.57080 0.00075 0.00000 0.02375 0.02311 1.59391 D16 1.57080 -0.00274 0.00000 -0.09288 -0.09328 1.47752 D17 -1.57080 -0.00302 0.00000 -0.10202 -0.10234 -1.67313 D18 -0.52360 -0.00282 0.00000 -0.08417 -0.08404 -0.60764 D19 2.61799 -0.00309 0.00000 -0.09331 -0.09310 2.52490 D20 -2.61799 0.00125 0.00000 -0.04256 -0.04241 -2.66040 D21 0.52360 0.00097 0.00000 -0.05169 -0.05146 0.47214 D22 0.00000 0.00084 0.00000 0.02043 0.02049 0.02049 D23 -3.14159 0.00078 0.00000 0.01912 0.01918 -3.12242 D24 -3.14159 0.00056 0.00000 0.01091 0.01085 -3.13074 D25 0.00000 0.00050 0.00000 0.00960 0.00954 0.00954 D26 0.00000 -0.00075 0.00000 -0.01518 -0.01512 -0.01512 D27 -3.14159 -0.00075 0.00000 -0.01520 -0.01514 3.12646 D28 3.14159 -0.00102 0.00000 -0.02432 -0.02438 3.11721 D29 0.00000 -0.00102 0.00000 -0.02433 -0.02439 -0.02439 Item Value Threshold Converged? Maximum Force 0.042861 0.000450 NO RMS Force 0.009414 0.000300 NO Maximum Displacement 0.609694 0.001800 NO RMS Displacement 0.171234 0.001200 NO Predicted change in Energy=-1.011276D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.441639 1.003605 -0.066653 2 1 0 -0.069920 1.619221 0.743168 3 1 0 -0.199295 1.496246 -1.001348 4 6 0 0.281606 -0.382187 -0.032926 5 1 0 1.349989 -0.198686 -0.077884 6 1 0 0.063037 -0.882117 0.900271 7 6 0 -1.951923 0.910158 0.091525 8 1 0 -2.534871 0.776953 -0.796675 9 6 0 -2.550707 0.975763 1.260185 10 1 0 -1.986861 1.118862 2.162386 11 1 0 -3.616681 0.889621 1.345109 12 6 0 -0.087507 -1.295038 -1.197289 13 1 0 0.459665 -1.159095 -2.111235 14 6 0 -1.013758 -2.225847 -1.137716 15 1 0 -1.561285 -2.400842 -0.233891 16 1 0 -1.244877 -2.833464 -1.991811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083036 0.000000 3 H 1.084011 1.753624 0.000000 4 C 1.563535 2.175207 2.167398 0.000000 5 H 2.157675 2.448480 2.475047 1.084960 0.000000 6 H 2.178437 2.509791 3.056400 1.080999 1.755025 7 C 1.521418 2.114083 2.146992 2.583466 3.487243 8 H 2.228436 3.025973 2.452384 3.139978 4.069481 9 C 2.491875 2.614507 3.303721 3.396787 4.287796 10 H 2.714702 2.437047 3.653358 3.495495 4.229576 11 H 3.476630 3.670717 4.189556 4.325866 5.279880 12 C 2.586022 3.501227 2.800384 1.524888 2.126370 13 H 3.109652 4.018347 2.952441 2.225906 2.418590 14 C 3.450196 4.383274 3.812600 2.509503 3.289365 15 H 3.587734 4.397694 4.198964 2.740730 3.653676 16 H 4.367439 5.356028 4.562965 3.489432 4.163952 6 7 8 9 10 6 H 0.000000 7 C 2.815383 0.000000 8 H 3.518702 1.070733 0.000000 9 C 3.226905 1.314767 2.066506 0.000000 10 H 3.130324 2.081644 3.028738 1.073483 0.000000 11 H 4.108194 2.084062 2.402134 1.072815 1.837609 12 C 2.143111 3.162274 3.231599 4.154886 4.552129 13 H 3.050115 3.866486 3.800473 4.998643 5.425718 14 C 2.668049 3.496528 3.383327 4.285143 4.798403 15 H 2.496251 3.349808 3.370902 3.822654 4.279202 16 H 3.725927 4.342224 4.015912 5.175991 5.781762 11 12 13 14 15 11 H 0.000000 12 C 4.867401 0.000000 13 H 5.723648 1.073859 0.000000 14 C 4.758757 1.314494 2.063171 0.000000 15 H 4.188680 2.079173 3.024995 1.071125 0.000000 16 H 5.533702 2.082673 2.392329 1.073356 1.837813 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.669449 1.047087 -0.311975 2 1 0 -1.365680 1.700055 0.199750 3 1 0 -0.437554 1.490976 -1.273364 4 6 0 0.649933 0.948025 0.521125 5 1 0 1.023680 1.955715 0.669487 6 1 0 0.434891 0.520657 1.490492 7 6 0 -1.367273 -0.289519 -0.515051 8 1 0 -1.077688 -0.874665 -1.363705 9 6 0 -2.287483 -0.744228 0.306574 10 1 0 -2.600129 -0.170008 1.157979 11 1 0 -2.751575 -1.698610 0.149393 12 6 0 1.746095 0.136198 -0.160526 13 1 0 2.365170 0.656292 -0.867224 14 6 0 1.973330 -1.136934 0.074836 15 1 0 1.387731 -1.677770 0.790293 16 1 0 2.750233 -1.666422 -0.443004 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9692210 2.1837268 1.8079045 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.8769728384 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.689122770 A.U. after 13 cycles Convg = 0.2005D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004862512 -0.002513900 -0.001988942 2 1 0.004576158 -0.000686122 -0.000188466 3 1 0.000306398 0.000980057 -0.000024762 4 6 -0.000935731 -0.000972165 -0.007342660 5 1 0.000642327 0.000323999 0.002678195 6 1 -0.001306997 0.000967911 0.001742218 7 6 0.007208068 -0.002803260 -0.000345205 8 1 0.000097014 -0.002140518 -0.002905264 9 6 -0.001029368 0.000194817 -0.001672543 10 1 -0.001896218 0.000056616 0.002481119 11 1 -0.000097465 0.000522734 0.002519047 12 6 -0.000232980 0.005816695 0.005597926 13 1 0.000485204 0.003513297 -0.001252851 14 6 0.001396135 0.000366067 -0.001206727 15 1 -0.002921967 -0.002064621 0.000409296 16 1 -0.001428066 -0.001561608 0.001499618 ------------------------------------------------------------------- Cartesian Forces: Max 0.007342660 RMS 0.002587548 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007893936 RMS 0.002649253 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -8.11D-03 DEPred=-1.01D-02 R= 8.02D-01 SS= 1.41D+00 RLast= 3.59D-01 DXNew= 5.0454D-01 1.0760D+00 Trust test= 8.02D-01 RLast= 3.59D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00237 0.00253 0.01239 0.01243 Eigenvalues --- 0.02681 0.02681 0.02681 0.02701 0.03862 Eigenvalues --- 0.03987 0.05305 0.05386 0.09343 0.09412 Eigenvalues --- 0.12866 0.12968 0.14701 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16004 0.20719 0.22001 Eigenvalues --- 0.22026 0.24976 0.27616 0.28519 0.30438 Eigenvalues --- 0.36620 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37554 Eigenvalues --- 0.53930 0.57466 RFO step: Lambda=-3.01294032D-03 EMin= 2.35427306D-03 Quartic linear search produced a step of -0.05626. Iteration 1 RMS(Cart)= 0.09110727 RMS(Int)= 0.00454728 Iteration 2 RMS(Cart)= 0.00572054 RMS(Int)= 0.00011063 Iteration 3 RMS(Cart)= 0.00001210 RMS(Int)= 0.00011001 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04664 0.00104 -0.00139 0.00609 0.00471 2.05135 R2 2.04848 0.00054 -0.00149 0.00511 0.00362 2.05211 R3 2.95465 -0.00761 -0.00250 -0.01813 -0.02063 2.93402 R4 2.87506 -0.00399 0.00198 -0.01786 -0.01588 2.85918 R5 2.05028 0.00058 -0.00159 0.00547 0.00388 2.05415 R6 2.04279 0.00132 -0.00117 0.00624 0.00507 2.04786 R7 2.88162 -0.00683 0.00161 -0.02609 -0.02448 2.85714 R8 2.02339 0.00262 -0.00008 0.00668 0.00661 2.03000 R9 2.48455 0.00437 0.00430 -0.00345 0.00085 2.48540 R10 2.02859 0.00110 -0.00037 0.00365 0.00328 2.03187 R11 2.02733 0.00025 -0.00030 0.00139 0.00109 2.02842 R12 2.02930 0.00176 -0.00041 0.00539 0.00498 2.03428 R13 2.48403 0.00442 0.00433 -0.00344 0.00089 2.48492 R14 2.02413 0.00218 -0.00012 0.00568 0.00556 2.02970 R15 2.02835 0.00000 -0.00036 0.00090 0.00055 2.02890 A1 1.88566 -0.00142 0.00141 -0.00710 -0.00589 1.87976 A2 1.90594 -0.00043 0.00026 -0.00815 -0.00764 1.89830 A3 1.87327 0.00572 0.00210 0.03778 0.03984 1.91311 A4 1.89440 0.00236 0.00091 -0.00248 -0.00160 1.89279 A5 1.91717 0.00188 -0.00037 0.00332 0.00271 1.91988 A6 1.98505 -0.00789 -0.00419 -0.02273 -0.02688 1.95817 A7 1.88042 0.00152 0.00170 0.00295 0.00484 1.88527 A8 1.91239 0.00082 -0.00010 -0.00984 -0.00991 1.90248 A9 1.98465 -0.00767 -0.00416 -0.02254 -0.02669 1.95796 A10 1.88924 -0.00128 0.00120 -0.00411 -0.00305 1.88619 A11 1.88385 0.00371 0.00151 0.02471 0.02618 1.91003 A12 1.91068 0.00311 0.00000 0.00986 0.00957 1.92025 A13 2.05088 -0.00342 0.00245 -0.02308 -0.02067 2.03021 A14 2.14295 0.00347 -0.00273 0.02137 0.01859 2.16154 A15 2.08932 -0.00005 0.00029 0.00157 0.00181 2.09112 A16 2.11120 0.00223 -0.00095 0.01511 0.01416 2.12536 A17 2.11634 0.00147 -0.00123 0.01148 0.01024 2.12658 A18 2.05564 -0.00370 0.00218 -0.02660 -0.02442 2.03122 A19 2.03840 -0.00296 0.00315 -0.02384 -0.02083 2.01756 A20 2.16501 0.00123 -0.00397 0.01529 0.01116 2.17618 A21 2.07974 0.00173 0.00082 0.00880 0.00947 2.08921 A22 2.11078 0.00209 -0.00092 0.01422 0.01330 2.12408 A23 2.11358 0.00154 -0.00108 0.01151 0.01043 2.12401 A24 2.05883 -0.00363 0.00200 -0.02573 -0.02372 2.03510 D1 -0.97688 0.00130 -0.00396 0.04598 0.04208 -0.93480 D2 1.07487 0.00109 -0.00156 0.03738 0.03576 1.11064 D3 -3.06398 0.00033 -0.00437 0.02687 0.02259 -3.04139 D4 1.07495 0.00069 -0.00156 0.03150 0.02992 1.10487 D5 3.12670 0.00048 0.00084 0.02290 0.02361 -3.13288 D6 -1.01215 -0.00028 -0.00197 0.01239 0.01044 -1.00172 D7 -3.06863 -0.00052 -0.00410 0.01851 0.01445 -3.05418 D8 -1.01689 -0.00073 -0.00171 0.00991 0.00813 -1.00875 D9 1.12745 -0.00149 -0.00451 -0.00060 -0.00504 1.12241 D10 2.63478 0.00226 -0.00094 0.15108 0.15030 2.78508 D11 -0.51625 0.00198 -0.00041 0.13279 0.13261 -0.38364 D12 0.58879 -0.00030 -0.00367 0.13636 0.13255 0.72134 D13 -2.56225 -0.00057 -0.00314 0.11807 0.11487 -2.44738 D14 -1.53824 0.00076 -0.00183 0.15298 0.15101 -1.38723 D15 1.59391 0.00049 -0.00130 0.13469 0.13333 1.72724 D16 1.47752 -0.00038 0.00525 -0.13407 -0.12873 1.34879 D17 -1.67313 0.00018 0.00576 -0.10193 -0.09630 -1.76944 D18 -0.60764 -0.00010 0.00473 -0.14078 -0.13579 -0.74343 D19 2.52490 0.00047 0.00524 -0.10865 -0.10336 2.42153 D20 -2.66040 -0.00239 0.00239 -0.15534 -0.15299 -2.81339 D21 0.47214 -0.00183 0.00290 -0.12321 -0.12056 0.35157 D22 0.02049 0.00012 -0.00115 0.01087 0.00977 0.03026 D23 -3.12242 -0.00009 -0.00108 0.00416 0.00314 -3.11928 D24 -3.13074 -0.00017 -0.00061 -0.00794 -0.00861 -3.13935 D25 0.00954 -0.00038 -0.00054 -0.01465 -0.01524 -0.00570 D26 -0.01512 0.00017 0.00085 -0.00520 -0.00450 -0.01962 D27 3.12646 0.00015 0.00085 -0.00594 -0.00524 3.12122 D28 3.11721 0.00073 0.00137 0.02749 0.02902 -3.13695 D29 -0.02439 0.00070 0.00137 0.02675 0.02828 0.00389 Item Value Threshold Converged? Maximum Force 0.007894 0.000450 NO RMS Force 0.002649 0.000300 NO Maximum Displacement 0.361766 0.001800 NO RMS Displacement 0.091678 0.001200 NO Predicted change in Energy=-1.963898D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.425328 0.983426 -0.043095 2 1 0 -0.023607 1.588581 0.763612 3 1 0 -0.187322 1.480466 -0.978800 4 6 0 0.279477 -0.399922 -0.028419 5 1 0 1.352940 -0.230634 -0.053209 6 1 0 0.040594 -0.907857 0.898567 7 6 0 -1.925533 0.862207 0.111506 8 1 0 -2.475072 0.592167 -0.771135 9 6 0 -2.561264 1.037826 1.249399 10 1 0 -2.043091 1.310300 2.151260 11 1 0 -3.625802 0.924070 1.326789 12 6 0 -0.121948 -1.257653 -1.207020 13 1 0 0.342428 -1.005936 -2.145015 14 6 0 -0.994141 -2.240342 -1.154753 15 1 0 -1.479699 -2.515822 -0.237164 16 1 0 -1.257658 -2.807724 -2.027307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085527 0.000000 3 H 1.085928 1.753423 0.000000 4 C 1.552616 2.161786 2.158004 0.000000 5 H 2.153202 2.423143 2.481328 1.087012 0.000000 6 H 2.163507 2.500907 3.046397 1.083681 1.756917 7 C 1.513013 2.137799 2.142985 2.544527 3.459742 8 H 2.210107 3.059080 2.462924 3.020498 3.980715 9 C 2.497143 2.641784 3.285787 3.430706 4.315874 10 H 2.745760 2.466034 3.642816 3.615271 4.332111 11 H 3.481830 3.706016 4.177135 4.340593 5.293921 12 C 2.543461 3.463251 2.748390 1.511934 2.135729 13 H 2.994174 3.914794 2.796942 2.202543 2.449057 14 C 3.457168 4.391209 3.811342 2.505570 3.280414 15 H 3.659794 4.468544 4.265041 2.759585 3.644141 16 H 4.359208 5.351600 4.542418 3.486525 4.165775 6 7 8 9 10 6 H 0.000000 7 C 2.760117 0.000000 8 H 3.371431 1.074229 0.000000 9 C 3.267787 1.315217 2.070892 0.000000 10 H 3.291080 2.091699 3.040183 1.075220 0.000000 11 H 4.120897 2.090850 2.415703 1.073392 1.825897 12 C 2.140624 3.079810 3.024735 4.153730 4.643621 13 H 3.060084 3.704793 3.518492 4.912274 5.432645 14 C 2.657502 3.478033 3.219228 4.356857 4.963575 15 H 2.487313 3.425115 3.306884 4.001008 4.545458 16 H 3.722324 4.299881 3.823523 5.217705 5.919076 11 12 13 14 15 11 H 0.000000 12 C 4.843252 0.000000 13 H 5.614730 1.076495 0.000000 14 C 4.805954 1.314965 2.071423 0.000000 15 H 4.345637 2.089760 3.039703 1.074069 0.000000 16 H 5.548365 2.089362 2.412586 1.073645 1.827326 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.668656 1.037998 -0.301497 2 1 0 -1.351611 1.713115 0.204626 3 1 0 -0.440593 1.466136 -1.273054 4 6 0 0.647020 0.951281 0.518315 5 1 0 1.012011 1.962916 0.676341 6 1 0 0.431057 0.516648 1.487242 7 6 0 -1.325324 -0.314238 -0.473116 8 1 0 -0.913357 -0.950675 -1.234167 9 6 0 -2.326197 -0.741576 0.265418 10 1 0 -2.763826 -0.130442 1.034245 11 1 0 -2.755119 -1.716021 0.128837 12 6 0 1.707746 0.138434 -0.188851 13 1 0 2.216610 0.638615 -0.994901 14 6 0 2.012099 -1.107747 0.100172 15 1 0 1.521805 -1.638779 0.894679 16 1 0 2.762897 -1.646421 -0.446497 --------------------------------------------------------------------- Rotational constants (GHZ): 6.0956844 2.1802590 1.8050175 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.4876761252 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.691276259 A.U. after 13 cycles Convg = 0.2787D-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 -0.000811594 0.001426625 -0.000728432 2 1 -0.000218705 -0.000477387 -0.000494131 3 1 -0.000493409 0.000872868 0.000438083 4 6 0.000340337 -0.001976840 -0.000053833 5 1 -0.000570043 -0.001243236 0.000387973 6 1 -0.000308235 0.000610010 -0.000018625 7 6 0.002428015 -0.000466670 -0.000931826 8 1 0.000468601 -0.000947371 0.000015494 9 6 -0.000851613 0.001308578 0.001075537 10 1 -0.000348377 -0.000027596 0.000091617 11 1 -0.000005015 -0.000105592 0.000257893 12 6 0.001293903 0.002887878 0.000237817 13 1 -0.000326124 0.000389775 -0.000361833 14 6 -0.000296247 -0.001654164 -0.000230912 15 1 0.000011645 -0.000454165 0.000053605 16 1 -0.000313142 -0.000142713 0.000261571 ------------------------------------------------------------------- Cartesian Forces: Max 0.002887878 RMS 0.000879055 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002082054 RMS 0.000629242 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -2.15D-03 DEPred=-1.96D-03 R= 1.10D+00 SS= 1.41D+00 RLast= 4.70D-01 DXNew= 8.4853D-01 1.4091D+00 Trust test= 1.10D+00 RLast= 4.70D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00190 0.00237 0.00246 0.01255 0.01291 Eigenvalues --- 0.02680 0.02681 0.02684 0.02725 0.04003 Eigenvalues --- 0.04209 0.05365 0.05454 0.09070 0.09593 Eigenvalues --- 0.12602 0.12957 0.14612 0.15998 0.15999 Eigenvalues --- 0.16000 0.16001 0.16047 0.20466 0.21984 Eigenvalues --- 0.22002 0.24225 0.27326 0.28521 0.32704 Eigenvalues --- 0.36828 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37241 0.37602 Eigenvalues --- 0.53930 0.55518 RFO step: Lambda=-1.28928405D-03 EMin= 1.90173665D-03 Quartic linear search produced a step of 0.47414. Iteration 1 RMS(Cart)= 0.15761844 RMS(Int)= 0.01037952 Iteration 2 RMS(Cart)= 0.01525298 RMS(Int)= 0.00011429 Iteration 3 RMS(Cart)= 0.00015939 RMS(Int)= 0.00006183 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006183 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05135 -0.00071 0.00223 -0.00486 -0.00262 2.04873 R2 2.05211 -0.00009 0.00172 -0.00240 -0.00068 2.05142 R3 2.93402 0.00134 -0.00978 0.00989 0.00011 2.93413 R4 2.85918 -0.00161 -0.00753 -0.00170 -0.00923 2.84995 R5 2.05415 -0.00077 0.00184 -0.00497 -0.00313 2.05102 R6 2.04786 -0.00023 0.00240 -0.00308 -0.00067 2.04719 R7 2.85714 -0.00065 -0.01161 0.00479 -0.00681 2.85033 R8 2.03000 -0.00001 0.00313 -0.00188 0.00125 2.03125 R9 2.48540 0.00197 0.00040 0.00785 0.00825 2.49366 R10 2.03187 -0.00010 0.00156 -0.00151 0.00005 2.03192 R11 2.02842 0.00003 0.00052 -0.00039 0.00012 2.02854 R12 2.03428 0.00027 0.00236 -0.00070 0.00166 2.03594 R13 2.48492 0.00208 0.00042 0.00813 0.00855 2.49348 R14 2.02970 0.00016 0.00264 -0.00102 0.00161 2.03131 R15 2.02890 -0.00006 0.00026 -0.00063 -0.00037 2.02852 A1 1.87976 -0.00038 -0.00279 0.00036 -0.00257 1.87719 A2 1.89830 0.00064 -0.00362 0.00848 0.00500 1.90330 A3 1.91311 0.00021 0.01889 -0.01012 0.00877 1.92188 A4 1.89279 0.00074 -0.00076 0.00817 0.00731 1.90011 A5 1.91988 0.00012 0.00128 -0.00289 -0.00173 1.91814 A6 1.95817 -0.00129 -0.01274 -0.00355 -0.01627 1.94189 A7 1.88527 0.00077 0.00230 0.00515 0.00754 1.89281 A8 1.90248 0.00003 -0.00470 0.00444 -0.00026 1.90221 A9 1.95796 -0.00091 -0.01265 -0.00110 -0.01375 1.94421 A10 1.88619 -0.00030 -0.00145 -0.00093 -0.00246 1.88373 A11 1.91003 -0.00033 0.01241 -0.01351 -0.00108 1.90895 A12 1.92025 0.00075 0.00454 0.00595 0.01030 1.93055 A13 2.03021 -0.00080 -0.00980 0.00170 -0.00812 2.02208 A14 2.16154 0.00074 0.00881 -0.00263 0.00616 2.16770 A15 2.09112 0.00006 0.00086 0.00107 0.00190 2.09303 A16 2.12536 0.00032 0.00671 -0.00195 0.00476 2.13012 A17 2.12658 0.00007 0.00485 -0.00313 0.00171 2.12829 A18 2.03122 -0.00039 -0.01158 0.00514 -0.00645 2.02478 A19 2.01756 -0.00006 -0.00988 0.00793 -0.00204 2.01553 A20 2.17618 0.00019 0.00529 -0.00483 0.00037 2.17654 A21 2.08921 -0.00012 0.00449 -0.00254 0.00185 2.09106 A22 2.12408 0.00012 0.00630 -0.00337 0.00292 2.12700 A23 2.12401 0.00037 0.00494 -0.00064 0.00429 2.12830 A24 2.03510 -0.00048 -0.01125 0.00402 -0.00724 2.02786 D1 -0.93480 -0.00017 0.01995 0.02786 0.04781 -0.88699 D2 1.11064 -0.00008 0.01696 0.03202 0.04893 1.15957 D3 -3.04139 0.00029 0.01071 0.04192 0.05270 -2.98869 D4 1.10487 0.00014 0.01419 0.03740 0.05158 1.15645 D5 -3.13288 0.00022 0.01119 0.04156 0.05270 -3.08018 D6 -1.00172 0.00060 0.00495 0.05147 0.05647 -0.94525 D7 -3.05418 -0.00004 0.00685 0.03708 0.04392 -3.01026 D8 -1.00875 0.00005 0.00386 0.04124 0.04504 -0.96371 D9 1.12241 0.00042 -0.00239 0.05114 0.04881 1.17122 D10 2.78508 0.00051 0.07126 0.14015 0.21150 2.99658 D11 -0.38364 0.00050 0.06288 0.14613 0.20914 -0.17449 D12 0.72134 0.00077 0.06285 0.14756 0.21037 0.93171 D13 -2.44738 0.00077 0.05446 0.15355 0.20801 -2.23936 D14 -1.38723 0.00061 0.07160 0.14156 0.21305 -1.17418 D15 1.72724 0.00061 0.06322 0.14755 0.21069 1.93793 D16 1.34879 -0.00046 -0.06104 -0.13547 -0.19646 1.15233 D17 -1.76944 -0.00064 -0.04566 -0.16342 -0.20912 -1.97856 D18 -0.74343 -0.00062 -0.06438 -0.13215 -0.19642 -0.93985 D19 2.42153 -0.00080 -0.04901 -0.16010 -0.20908 2.21245 D20 -2.81339 -0.00051 -0.07254 -0.12639 -0.19896 -3.01235 D21 0.35157 -0.00069 -0.05716 -0.15434 -0.21162 0.13995 D22 0.03026 0.00000 0.00463 -0.00427 0.00040 0.03066 D23 -3.11928 0.00014 0.00149 0.00450 0.00602 -3.11326 D24 -3.13935 -0.00001 -0.00408 0.00192 -0.00219 -3.14154 D25 -0.00570 0.00013 -0.00723 0.01069 0.00343 -0.00227 D26 -0.01962 -0.00017 -0.00213 -0.00094 -0.00313 -0.02276 D27 3.12122 0.00002 -0.00248 0.00849 0.00594 3.12716 D28 -3.13695 -0.00036 0.01376 -0.03008 -0.01626 3.12997 D29 0.00389 -0.00017 0.01341 -0.02066 -0.00718 -0.00330 Item Value Threshold Converged? Maximum Force 0.002082 0.000450 NO RMS Force 0.000629 0.000300 NO Maximum Displacement 0.661499 0.001800 NO RMS Displacement 0.164579 0.001200 NO Predicted change in Energy=-1.213076D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.433375 0.950766 0.001607 2 1 0 -0.005770 1.534572 0.808875 3 1 0 -0.206752 1.462748 -0.928430 4 6 0 0.235846 -0.450110 -0.020413 5 1 0 1.312906 -0.316412 -0.012519 6 1 0 -0.040196 -0.986814 0.879222 7 6 0 -1.927313 0.840511 0.176108 8 1 0 -2.463837 0.399566 -0.644316 9 6 0 -2.576987 1.215852 1.261626 10 1 0 -2.074764 1.660351 2.102069 11 1 0 -3.639594 1.097239 1.357061 12 6 0 -0.162468 -1.230949 -1.247886 13 1 0 0.185059 -0.829746 -2.185435 14 6 0 -0.894645 -2.328589 -1.235236 15 1 0 -1.249909 -2.763272 -0.318559 16 1 0 -1.163225 -2.842559 -2.138559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084139 0.000000 3 H 1.085565 1.750366 0.000000 4 C 1.552673 2.164500 2.163196 0.000000 5 H 2.157646 2.416555 2.512701 1.085355 0.000000 6 H 2.163103 2.522602 3.048886 1.083325 1.753718 7 C 1.508131 2.138794 2.137174 2.526575 3.445732 8 H 2.200867 3.072799 2.511078 2.898188 3.895585 9 C 2.500599 2.630157 3.236560 3.511564 4.370646 10 H 2.758552 2.443135 3.565450 3.781255 4.455937 11 H 3.484043 3.700871 4.140226 4.394401 5.329298 12 C 2.528735 3.450062 2.712935 1.508328 2.130549 13 H 2.887184 3.819988 2.643692 2.198641 2.501422 14 C 3.535070 4.460101 3.865432 2.506490 3.227565 15 H 3.816191 4.614158 4.395380 2.765335 3.556516 16 H 4.416141 5.402439 4.573284 3.488231 4.127068 6 7 8 9 10 6 H 0.000000 7 C 2.719319 0.000000 8 H 3.180764 1.074889 0.000000 9 C 3.381313 1.319586 2.076473 0.000000 10 H 3.555601 2.098381 3.046897 1.075245 0.000000 11 H 4.186559 2.095821 2.423770 1.073457 1.822313 12 C 2.144561 3.071382 2.884298 4.256100 4.820652 13 H 3.076936 3.581726 3.301955 4.867813 5.448859 14 C 2.646012 3.619599 3.202247 4.650555 5.333097 15 H 2.460465 3.700112 3.403423 4.482360 5.109624 16 H 3.716449 4.416619 3.799438 5.480026 6.252201 11 12 13 14 15 11 H 0.000000 12 C 4.929160 0.000000 13 H 5.557924 1.077374 0.000000 14 C 5.098142 1.319492 2.077299 0.000000 15 H 4.839612 2.096233 3.046783 1.074923 0.000000 16 H 5.820118 2.095734 2.423114 1.073449 1.823788 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.693850 0.991946 -0.279783 2 1 0 -1.365013 1.679055 0.222988 3 1 0 -0.496607 1.392121 -1.269433 4 6 0 0.642017 0.920463 0.508343 5 1 0 0.994446 1.932639 0.679481 6 1 0 0.457981 0.463773 1.473309 7 6 0 -1.334655 -0.368450 -0.394459 8 1 0 -0.808960 -1.084774 -0.999366 9 6 0 -2.451018 -0.716416 0.217062 10 1 0 -3.004245 -0.027759 0.830122 11 1 0 -2.862076 -1.704230 0.130081 12 6 0 1.689728 0.147927 -0.253591 13 1 0 2.024376 0.602087 -1.171462 14 6 0 2.189083 -1.013719 0.123610 15 1 0 1.886858 -1.491383 1.037917 16 1 0 2.925416 -1.532034 -0.460732 --------------------------------------------------------------------- Rotational constants (GHZ): 6.6198003 2.0231022 1.7196594 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.4328848107 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.692393841 A.U. after 13 cycles Convg = 0.3219D-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 -0.000098911 0.000166588 0.000576148 2 1 -0.000710098 0.000198093 0.000443515 3 1 0.000312991 0.000320615 -0.000590164 4 6 0.000161921 0.000476243 -0.000935238 5 1 0.000932016 -0.000204060 -0.000168196 6 1 -0.000322253 -0.000318184 -0.000365527 7 6 -0.002304998 0.002104435 0.004535266 8 1 0.000207880 -0.000407119 0.000453285 9 6 0.001537924 -0.000586699 -0.003073556 10 1 0.000363364 -0.000299177 -0.000433187 11 1 -0.000096718 -0.000011876 -0.000548514 12 6 -0.002065175 -0.004872183 0.000723525 13 1 -0.000617725 0.000139599 0.000174807 14 6 0.002475821 0.002339972 -0.000386722 15 1 -0.000061946 0.000808654 -0.000153625 16 1 0.000285909 0.000145098 -0.000251817 ------------------------------------------------------------------- Cartesian Forces: Max 0.004872183 RMS 0.001363395 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004479739 RMS 0.000943942 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 3 4 DE= -1.12D-03 DEPred=-1.21D-03 R= 9.21D-01 SS= 1.41D+00 RLast= 7.34D-01 DXNew= 1.4270D+00 2.2024D+00 Trust test= 9.21D-01 RLast= 7.34D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00167 0.00238 0.00283 0.01263 0.01298 Eigenvalues --- 0.02681 0.02683 0.02684 0.02819 0.04085 Eigenvalues --- 0.04314 0.05374 0.05464 0.08959 0.09439 Eigenvalues --- 0.12589 0.12858 0.14634 0.15998 0.15999 Eigenvalues --- 0.16000 0.16010 0.16054 0.20333 0.21954 Eigenvalues --- 0.22000 0.24882 0.27341 0.28534 0.32625 Eigenvalues --- 0.36891 0.37217 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37352 0.37680 Eigenvalues --- 0.53929 0.61898 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.03578344D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.28172 -0.28172 Iteration 1 RMS(Cart)= 0.11248698 RMS(Int)= 0.00562874 Iteration 2 RMS(Cart)= 0.00843122 RMS(Int)= 0.00002852 Iteration 3 RMS(Cart)= 0.00003249 RMS(Int)= 0.00000782 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000782 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.04873 0.00016 -0.00074 0.00116 0.00042 2.04914 R2 2.05142 0.00072 -0.00019 0.00282 0.00263 2.05405 R3 2.93413 0.00170 0.00003 0.00422 0.00425 2.93837 R4 2.84995 0.00034 -0.00260 0.00010 -0.00250 2.84746 R5 2.05102 0.00090 -0.00088 0.00359 0.00271 2.05373 R6 2.04719 -0.00006 -0.00019 0.00037 0.00018 2.04737 R7 2.85033 0.00065 -0.00192 0.00007 -0.00185 2.84848 R8 2.03125 -0.00028 0.00035 -0.00010 0.00025 2.03149 R9 2.49366 -0.00448 0.00233 -0.01045 -0.00812 2.48553 R10 2.03192 -0.00029 0.00001 -0.00059 -0.00058 2.03134 R11 2.02854 0.00005 0.00003 0.00027 0.00031 2.02885 R12 2.03594 -0.00030 0.00047 -0.00047 0.00000 2.03594 R13 2.49348 -0.00425 0.00241 -0.00990 -0.00749 2.48599 R14 2.03131 -0.00044 0.00045 -0.00081 -0.00036 2.03095 R15 2.02852 0.00007 -0.00010 0.00029 0.00019 2.02871 A1 1.87719 0.00029 -0.00072 0.00066 -0.00007 1.87713 A2 1.90330 0.00030 0.00141 0.00452 0.00594 1.90924 A3 1.92188 -0.00127 0.00247 -0.00569 -0.00322 1.91866 A4 1.90011 -0.00090 0.00206 -0.00651 -0.00446 1.89564 A5 1.91814 -0.00012 -0.00049 0.00080 0.00032 1.91846 A6 1.94189 0.00166 -0.00458 0.00605 0.00146 1.94336 A7 1.89281 -0.00039 0.00212 0.00108 0.00319 1.89600 A8 1.90221 -0.00030 -0.00007 -0.00137 -0.00143 1.90079 A9 1.94421 0.00202 -0.00387 0.00814 0.00427 1.94847 A10 1.88373 0.00035 -0.00069 0.00102 0.00032 1.88405 A11 1.90895 -0.00079 -0.00030 -0.00133 -0.00164 1.90731 A12 1.93055 -0.00093 0.00290 -0.00759 -0.00469 1.92587 A13 2.02208 -0.00030 -0.00229 -0.00364 -0.00594 2.01614 A14 2.16770 0.00061 0.00174 0.00535 0.00708 2.17479 A15 2.09303 -0.00030 0.00054 -0.00153 -0.00100 2.09202 A16 2.13012 -0.00040 0.00134 -0.00165 -0.00032 2.12980 A17 2.12829 -0.00032 0.00048 -0.00147 -0.00099 2.12730 A18 2.02478 0.00072 -0.00182 0.00312 0.00130 2.02607 A19 2.01553 -0.00046 -0.00057 -0.00468 -0.00527 2.01026 A20 2.17654 0.00109 0.00010 0.00714 0.00723 2.18378 A21 2.09106 -0.00064 0.00052 -0.00255 -0.00204 2.08902 A22 2.12700 -0.00040 0.00082 -0.00162 -0.00083 2.12617 A23 2.12830 -0.00018 0.00121 -0.00044 0.00074 2.12904 A24 2.02786 0.00058 -0.00204 0.00216 0.00010 2.02796 D1 -0.88699 -0.00006 0.01347 -0.00796 0.00551 -0.88148 D2 1.15957 -0.00003 0.01378 -0.00689 0.00689 1.16646 D3 -2.98869 -0.00008 0.01485 -0.01204 0.00281 -2.98588 D4 1.15645 -0.00005 0.01453 -0.00830 0.00623 1.16269 D5 -3.08018 -0.00002 0.01485 -0.00723 0.00762 -3.07256 D6 -0.94525 -0.00007 0.01591 -0.01238 0.00353 -0.94172 D7 -3.01026 0.00025 0.01237 -0.00777 0.00460 -3.00566 D8 -0.96371 0.00029 0.01269 -0.00670 0.00598 -0.95773 D9 1.17122 0.00024 0.01375 -0.01185 0.00190 1.17312 D10 2.99658 -0.00010 0.05958 0.13282 0.19241 -3.09420 D11 -0.17449 -0.00002 0.05892 0.13966 0.19858 0.02409 D12 0.93171 0.00039 0.05926 0.13498 0.19425 1.12596 D13 -2.23936 0.00047 0.05860 0.14182 0.20043 -2.03894 D14 -1.17418 0.00052 0.06002 0.13868 0.19869 -0.97549 D15 1.93793 0.00060 0.05935 0.14553 0.20487 2.14279 D16 1.15233 -0.00018 -0.05534 -0.01648 -0.07182 1.08051 D17 -1.97856 -0.00015 -0.05891 -0.00661 -0.06551 -2.04407 D18 -0.93985 -0.00045 -0.05533 -0.02209 -0.07742 -1.01727 D19 2.21245 -0.00043 -0.05890 -0.01222 -0.07112 2.14133 D20 -3.01235 0.00018 -0.05605 -0.01791 -0.07397 -3.08632 D21 0.13995 0.00020 -0.05962 -0.00804 -0.06767 0.07228 D22 0.03066 -0.00017 0.00011 -0.01055 -0.01044 0.02022 D23 -3.11326 -0.00023 0.00170 -0.01481 -0.01311 -3.12637 D24 -3.14154 -0.00009 -0.00062 -0.00347 -0.00408 3.13756 D25 -0.00227 -0.00015 0.00097 -0.00773 -0.00676 -0.00903 D26 -0.02276 0.00043 -0.00088 0.01957 0.01869 -0.00407 D27 3.12716 0.00011 0.00167 0.00383 0.00551 3.13266 D28 3.12997 0.00045 -0.00458 0.02985 0.02527 -3.12794 D29 -0.00330 0.00013 -0.00202 0.01411 0.01209 0.00879 Item Value Threshold Converged? Maximum Force 0.004480 0.000450 NO RMS Force 0.000944 0.000300 NO Maximum Displacement 0.485978 0.001800 NO RMS Displacement 0.112104 0.001200 NO Predicted change in Energy=-2.945778D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.440810 0.917984 0.051975 2 1 0 -0.004532 1.481140 0.869505 3 1 0 -0.228805 1.457444 -0.867542 4 6 0 0.231712 -0.481722 -0.027500 5 1 0 1.310386 -0.349162 -0.027892 6 1 0 -0.034531 -1.049793 0.855797 7 6 0 -1.930388 0.800536 0.246489 8 1 0 -2.449385 0.217501 -0.492687 9 6 0 -2.597105 1.331720 1.248144 10 1 0 -2.112936 1.917519 2.008349 11 1 0 -3.658657 1.208832 1.351403 12 6 0 -0.178770 -1.225750 -1.272503 13 1 0 0.097849 -0.753844 -2.200685 14 6 0 -0.843762 -2.360673 -1.291327 15 1 0 -1.147652 -2.854464 -0.386411 16 1 0 -1.117638 -2.844114 -2.209901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084360 0.000000 3 H 1.086957 1.751626 0.000000 4 C 1.554920 2.171003 2.162894 0.000000 5 H 2.163035 2.425765 2.517528 1.086788 0.000000 6 H 2.164102 2.531148 3.048586 1.083422 1.755162 7 C 1.506809 2.135484 2.137283 2.528623 3.449595 8 H 2.195839 3.070774 2.570788 2.809554 3.830537 9 C 2.500321 2.624333 3.178172 3.594168 4.440959 10 H 2.760883 2.435726 3.468771 3.924081 4.582931 11 H 3.482477 3.695809 4.092604 4.460305 5.387132 12 C 2.533476 3.456271 2.714042 1.507351 2.129566 13 H 2.856508 3.798908 2.602646 2.194244 2.520921 14 C 3.566009 4.486984 3.890473 2.506863 3.206679 15 H 3.863052 4.656341 4.434897 2.767918 3.528034 16 H 4.441572 5.424902 4.592967 3.487767 4.108680 6 7 8 9 10 6 H 0.000000 7 C 2.718317 0.000000 8 H 3.042361 1.075020 0.000000 9 C 3.520273 1.315288 2.072149 0.000000 10 H 3.801722 2.094070 3.042769 1.074938 0.000000 11 H 4.298988 2.091520 2.417798 1.073619 1.822929 12 C 2.140426 3.079177 2.801210 4.329279 4.938130 13 H 3.073628 3.538149 3.217012 4.848379 5.453414 14 C 2.642612 3.679521 3.140514 4.812161 5.549918 15 H 2.457429 3.791077 3.338079 4.721951 5.425724 16 H 3.713652 4.469663 3.754445 5.620008 6.438743 11 12 13 14 15 11 H 0.000000 12 C 4.992162 0.000000 13 H 5.529988 1.077374 0.000000 14 C 5.258234 1.315529 2.072549 0.000000 15 H 5.082866 2.092032 3.042279 1.074733 0.000000 16 H 5.963727 2.092675 2.417999 1.073547 1.823766 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.703940 0.960558 -0.259746 2 1 0 -1.364041 1.661525 0.239001 3 1 0 -0.542087 1.325289 -1.270810 4 6 0 0.663561 0.923768 0.479419 5 1 0 1.017062 1.943555 0.606620 6 1 0 0.519051 0.495258 1.463949 7 6 0 -1.341369 -0.404124 -0.302175 8 1 0 -0.741634 -1.181986 -0.739114 9 6 0 -2.535242 -0.686021 0.172362 10 1 0 -3.162516 0.063607 0.619661 11 1 0 -2.941979 -1.678759 0.131198 12 6 0 1.690505 0.133402 -0.290526 13 1 0 1.934336 0.524632 -1.264292 14 6 0 2.268332 -0.970463 0.131629 15 1 0 2.041432 -1.397502 1.091424 16 1 0 2.989288 -1.498334 -0.463415 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9981937 1.9418630 1.6645095 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.8976669245 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.692610714 A.U. after 13 cycles Convg = 0.1808D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001151511 -0.000888470 -0.000399241 2 1 -0.000142897 -0.000001764 -0.000020368 3 1 -0.000153116 0.000088242 -0.000191009 4 6 -0.000194284 0.001151098 0.001131872 5 1 -0.000175671 0.000053634 -0.000110639 6 1 0.000309904 -0.000436852 0.000080407 7 6 -0.000419572 -0.000396280 -0.000329059 8 1 0.000022486 0.000229042 -0.000162740 9 6 -0.000863621 0.001128053 0.001269451 10 1 0.000205976 -0.000276812 0.000037988 11 1 0.000048018 -0.000081822 -0.000297313 12 6 0.000222125 0.001003451 -0.001057373 13 1 0.000465742 -0.000464858 -0.000081414 14 6 -0.001264589 -0.001299506 0.000235042 15 1 0.000529127 -0.000030636 0.000019502 16 1 0.000258861 0.000223479 -0.000125105 ------------------------------------------------------------------- Cartesian Forces: Max 0.001299506 RMS 0.000578901 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001801650 RMS 0.000452383 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 DE= -2.17D-04 DEPred=-2.95D-04 R= 7.36D-01 SS= 1.41D+00 RLast= 5.18D-01 DXNew= 2.4000D+00 1.5548D+00 Trust test= 7.36D-01 RLast= 5.18D-01 DXMaxT set to 1.55D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00194 0.00244 0.00285 0.01263 0.01335 Eigenvalues --- 0.02679 0.02681 0.02693 0.02872 0.04073 Eigenvalues --- 0.04397 0.05366 0.05481 0.08987 0.09450 Eigenvalues --- 0.12593 0.12910 0.14670 0.15970 0.16000 Eigenvalues --- 0.16001 0.16020 0.16055 0.20646 0.21989 Eigenvalues --- 0.22107 0.24269 0.27454 0.28534 0.32118 Eigenvalues --- 0.36872 0.37208 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37236 0.37375 0.37523 Eigenvalues --- 0.53931 0.62786 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-3.22823744D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.77601 0.23504 -0.01105 Iteration 1 RMS(Cart)= 0.02277026 RMS(Int)= 0.00021056 Iteration 2 RMS(Cart)= 0.00026276 RMS(Int)= 0.00001024 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00001024 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.04914 -0.00007 -0.00012 -0.00022 -0.00034 2.04880 R2 2.05405 0.00018 -0.00060 0.00060 0.00001 2.05406 R3 2.93837 -0.00012 -0.00095 -0.00080 -0.00175 2.93663 R4 2.84746 0.00102 0.00046 0.00375 0.00421 2.85166 R5 2.05373 -0.00017 -0.00064 0.00019 -0.00046 2.05328 R6 2.04737 0.00022 -0.00005 0.00018 0.00013 2.04750 R7 2.84848 0.00106 0.00034 0.00335 0.00369 2.85217 R8 2.03149 -0.00002 -0.00004 -0.00001 -0.00005 2.03144 R9 2.48553 0.00139 0.00191 0.00064 0.00255 2.48808 R10 2.03134 -0.00003 0.00013 -0.00033 -0.00019 2.03114 R11 2.02885 -0.00007 -0.00007 -0.00018 -0.00025 2.02860 R12 2.03594 -0.00001 0.00002 -0.00031 -0.00029 2.03565 R13 2.48599 0.00119 0.00177 0.00051 0.00228 2.48827 R14 2.03095 -0.00012 0.00010 -0.00047 -0.00038 2.03057 R15 2.02871 -0.00006 -0.00005 -0.00017 -0.00022 2.02849 A1 1.87713 0.00027 -0.00001 0.00006 0.00004 1.87717 A2 1.90924 -0.00054 -0.00128 -0.00147 -0.00274 1.90650 A3 1.91866 -0.00068 0.00082 -0.00362 -0.00280 1.91587 A4 1.89564 -0.00031 0.00108 -0.00108 0.00000 1.89564 A5 1.91846 -0.00059 -0.00009 -0.00086 -0.00096 1.91750 A6 1.94336 0.00180 -0.00051 0.00677 0.00626 1.94961 A7 1.89600 -0.00044 -0.00063 -0.00275 -0.00337 1.89263 A8 1.90079 0.00019 0.00032 0.00361 0.00392 1.90470 A9 1.94847 0.00093 -0.00111 0.00422 0.00311 1.95158 A10 1.88405 0.00004 -0.00010 -0.00071 -0.00081 1.88324 A11 1.90731 -0.00040 0.00036 -0.00293 -0.00257 1.90474 A12 1.92587 -0.00036 0.00116 -0.00160 -0.00046 1.92541 A13 2.01614 -0.00002 0.00124 -0.00012 0.00111 2.01725 A14 2.17479 -0.00007 -0.00152 0.00023 -0.00131 2.17348 A15 2.09202 0.00009 0.00025 0.00016 0.00038 2.09241 A16 2.12980 -0.00007 0.00012 -0.00113 -0.00100 2.12880 A17 2.12730 -0.00026 0.00024 -0.00206 -0.00182 2.12548 A18 2.02607 0.00033 -0.00036 0.00319 0.00283 2.02891 A19 2.01026 0.00029 0.00116 0.00103 0.00215 2.01241 A20 2.18378 -0.00019 -0.00162 -0.00014 -0.00179 2.18199 A21 2.08902 -0.00010 0.00048 -0.00067 -0.00023 2.08879 A22 2.12617 -0.00005 0.00022 -0.00094 -0.00074 2.12544 A23 2.12904 -0.00032 -0.00012 -0.00211 -0.00225 2.12680 A24 2.02796 0.00037 -0.00010 0.00309 0.00297 2.03093 D1 -0.88148 0.00006 -0.00071 0.01614 0.01543 -0.86604 D2 1.16646 -0.00003 -0.00100 0.01576 0.01475 1.18121 D3 -2.98588 0.00026 -0.00005 0.01896 0.01892 -2.96697 D4 1.16269 -0.00010 -0.00083 0.01478 0.01395 1.17664 D5 -3.07256 -0.00019 -0.00112 0.01439 0.01326 -3.05930 D6 -0.94172 0.00010 -0.00017 0.01759 0.01743 -0.92429 D7 -3.00566 0.00010 -0.00055 0.01726 0.01672 -2.98894 D8 -0.95773 0.00001 -0.00084 0.01688 0.01603 -0.94169 D9 1.17312 0.00030 0.00011 0.02008 0.02020 1.19332 D10 -3.09420 -0.00037 -0.04076 0.00249 -0.03828 -3.13247 D11 0.02409 -0.00017 -0.04217 0.01592 -0.02624 -0.00215 D12 1.12596 0.00007 -0.04119 0.00513 -0.03606 1.08990 D13 -2.03894 0.00026 -0.04260 0.01857 -0.02403 -2.06296 D14 -0.97549 -0.00032 -0.04215 0.00266 -0.03950 -1.01499 D15 2.14279 -0.00013 -0.04356 0.01610 -0.02746 2.11533 D16 1.08051 -0.00012 0.01392 -0.00460 0.00932 1.08983 D17 -2.04407 -0.00045 0.01236 -0.01961 -0.00725 -2.05132 D18 -1.01727 0.00010 0.01517 -0.00191 0.01326 -1.00401 D19 2.14133 -0.00022 0.01362 -0.01692 -0.00331 2.13803 D20 -3.08632 0.00051 0.01437 0.00172 0.01609 -3.07023 D21 0.07228 0.00018 0.01282 -0.01329 -0.00048 0.07180 D22 0.02022 -0.00034 0.00234 -0.01628 -0.01393 0.00628 D23 -3.12637 -0.00017 0.00300 -0.01312 -0.01011 -3.13648 D24 3.13756 -0.00014 0.00089 -0.00230 -0.00141 3.13615 D25 -0.00903 0.00003 0.00155 0.00086 0.00241 -0.00661 D26 -0.00407 -0.00024 -0.00422 0.00445 0.00023 -0.00384 D27 3.13266 0.00026 -0.00117 0.01398 0.01280 -3.13772 D28 -3.12794 -0.00058 -0.00584 -0.01120 -0.01704 3.13821 D29 0.00879 -0.00008 -0.00279 -0.00168 -0.00446 0.00433 Item Value Threshold Converged? Maximum Force 0.001802 0.000450 NO RMS Force 0.000452 0.000300 NO Maximum Displacement 0.077239 0.001800 NO RMS Displacement 0.022767 0.001200 NO Predicted change in Energy=-5.599147D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.450077 0.918607 0.042646 2 1 0 -0.007672 1.486826 0.853108 3 1 0 -0.240625 1.449489 -0.882437 4 6 0 0.220289 -0.481659 -0.026388 5 1 0 1.298464 -0.347359 -0.017106 6 1 0 -0.052188 -1.049649 0.855143 7 6 0 -1.941489 0.813856 0.247357 8 1 0 -2.475039 0.258374 -0.502558 9 6 0 -2.593808 1.337098 1.264326 10 1 0 -2.093505 1.894265 2.035385 11 1 0 -3.656970 1.231425 1.368726 12 6 0 -0.174115 -1.231409 -1.275517 13 1 0 0.122112 -0.769586 -2.202541 14 6 0 -0.833201 -2.371133 -1.296314 15 1 0 -1.142329 -2.862646 -0.392169 16 1 0 -1.084872 -2.863345 -2.216445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084179 0.000000 3 H 1.086961 1.751507 0.000000 4 C 1.553995 2.168043 2.162081 0.000000 5 H 2.159545 2.414021 2.519178 1.086547 0.000000 6 H 2.166218 2.536866 3.049654 1.083492 1.754506 7 C 1.509035 2.135291 2.138552 2.535069 3.451906 8 H 2.198551 3.071616 2.560405 2.835345 3.852519 9 C 2.502643 2.622903 3.187271 3.590677 4.430490 10 H 2.761118 2.431972 3.484921 3.905069 4.554454 11 H 3.484322 3.694383 4.097157 4.462525 5.382324 12 C 2.536981 3.456522 2.710378 1.509305 2.129232 13 H 2.866750 3.800688 2.607402 2.197312 2.517579 14 C 3.572392 4.492811 3.888392 2.508518 3.205624 15 H 3.868610 4.664339 4.432600 2.767602 3.524884 16 H 4.450799 5.431989 4.592698 3.488871 4.104579 6 7 8 9 10 6 H 0.000000 7 C 2.722409 0.000000 8 H 3.069933 1.074993 0.000000 9 C 3.510531 1.316635 2.073555 0.000000 10 H 3.771813 2.094621 3.043495 1.074835 0.000000 11 H 4.296687 2.091580 2.417745 1.073489 1.824339 12 C 2.141872 3.102557 2.848012 4.347752 4.941251 13 H 3.075426 3.573197 3.269838 4.881957 5.474037 14 C 2.642928 3.708824 3.199998 4.838139 5.557176 15 H 2.455840 3.816322 3.395448 4.742216 5.424569 16 H 3.713568 4.508428 3.822971 5.660069 6.459896 11 12 13 14 15 11 H 0.000000 12 C 5.018749 0.000000 13 H 5.571306 1.077221 0.000000 14 C 5.296653 1.316737 2.073360 0.000000 15 H 5.117185 2.092528 3.042557 1.074534 0.000000 16 H 6.019658 2.092377 2.416781 1.073430 1.825180 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.702190 0.954626 -0.264554 2 1 0 -1.360012 1.660259 0.230214 3 1 0 -0.531422 1.318296 -1.274538 4 6 0 0.658949 0.912073 0.484040 5 1 0 1.006058 1.932082 0.624324 6 1 0 0.511975 0.472611 1.463441 7 6 0 -1.355381 -0.404865 -0.312658 8 1 0 -0.776618 -1.181653 -0.778751 9 6 0 -2.545575 -0.678855 0.179173 10 1 0 -3.150480 0.070573 0.656369 11 1 0 -2.966587 -1.664832 0.124613 12 6 0 1.699363 0.137129 -0.287323 13 1 0 1.959025 0.546555 -1.249275 14 6 0 2.283784 -0.966193 0.130923 15 1 0 2.052699 -1.402084 1.085502 16 1 0 3.021665 -1.475295 -0.459499 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0486897 1.9209195 1.6545066 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.5651326905 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.692653095 A.U. after 10 cycles Convg = 0.8352D-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 0.000048987 -0.000838327 0.000472355 2 1 -0.000118124 0.000211531 0.000095177 3 1 -0.000236071 0.000116933 -0.000060558 4 6 -0.000519482 0.000518189 -0.000154536 5 1 0.000094229 -0.000106895 -0.000141028 6 1 0.000083647 -0.000128406 0.000037649 7 6 0.000042975 0.000853364 -0.000084275 8 1 0.000057120 -0.000131817 -0.000076867 9 6 0.000273828 -0.000253002 -0.000190083 10 1 0.000003254 0.000070301 -0.000091040 11 1 0.000023413 -0.000132287 0.000036160 12 6 0.000261848 -0.000597900 0.000172035 13 1 -0.000114819 0.000069235 -0.000009545 14 6 0.000337963 0.000137381 0.000060403 15 1 -0.000049795 0.000076555 -0.000032637 16 1 -0.000188975 0.000135145 -0.000033209 ------------------------------------------------------------------- Cartesian Forces: Max 0.000853364 RMS 0.000263900 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000479223 RMS 0.000137462 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 4 5 6 DE= -4.24D-05 DEPred=-5.60D-05 R= 7.57D-01 SS= 1.41D+00 RLast= 1.02D-01 DXNew= 2.6148D+00 3.0484D-01 Trust test= 7.57D-01 RLast= 1.02D-01 DXMaxT set to 1.55D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00202 0.00250 0.00305 0.01271 0.01544 Eigenvalues --- 0.02654 0.02681 0.02847 0.03026 0.04018 Eigenvalues --- 0.04541 0.05363 0.05494 0.08923 0.09201 Eigenvalues --- 0.12621 0.12936 0.14576 0.15796 0.16000 Eigenvalues --- 0.16001 0.16021 0.16056 0.20581 0.21527 Eigenvalues --- 0.21992 0.22722 0.27957 0.28885 0.31946 Eigenvalues --- 0.36824 0.37176 0.37222 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37240 0.37393 0.37514 Eigenvalues --- 0.53943 0.63142 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-3.83588112D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.74709 0.21346 0.00198 0.03747 Iteration 1 RMS(Cart)= 0.01107417 RMS(Int)= 0.00003787 Iteration 2 RMS(Cart)= 0.00005642 RMS(Int)= 0.00000172 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000172 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.04880 0.00013 0.00017 0.00016 0.00032 2.04913 R2 2.05406 0.00006 -0.00008 0.00029 0.00021 2.05427 R3 2.93663 -0.00013 0.00027 -0.00067 -0.00040 2.93622 R4 2.85166 -0.00048 -0.00062 -0.00018 -0.00080 2.85086 R5 2.05328 0.00008 0.00013 0.00002 0.00015 2.05343 R6 2.04750 0.00008 -0.00002 0.00030 0.00029 2.04779 R7 2.85217 -0.00011 -0.00061 0.00078 0.00017 2.85235 R8 2.03144 0.00009 -0.00004 0.00022 0.00018 2.03162 R9 2.48808 -0.00046 -0.00063 0.00021 -0.00042 2.48766 R10 2.03114 -0.00003 0.00007 -0.00010 -0.00003 2.03111 R11 2.02860 -0.00001 0.00005 -0.00007 -0.00003 2.02857 R12 2.03565 0.00001 0.00001 0.00001 0.00002 2.03567 R13 2.48827 -0.00035 -0.00060 0.00028 -0.00033 2.48795 R14 2.03057 -0.00005 0.00005 -0.00018 -0.00013 2.03044 R15 2.02849 0.00001 0.00006 -0.00005 0.00002 2.02851 A1 1.87717 0.00000 0.00009 -0.00024 -0.00015 1.87701 A2 1.90650 0.00014 0.00027 0.00116 0.00143 1.90793 A3 1.91587 -0.00009 0.00051 -0.00107 -0.00057 1.91530 A4 1.89564 0.00010 -0.00010 0.00055 0.00046 1.89610 A5 1.91750 -0.00029 0.00029 -0.00328 -0.00299 1.91452 A6 1.94961 0.00013 -0.00103 0.00280 0.00177 1.95139 A7 1.89263 0.00007 0.00044 -0.00049 -0.00004 1.89259 A8 1.90470 0.00006 -0.00092 0.00226 0.00134 1.90604 A9 1.95158 0.00011 -0.00044 0.00165 0.00121 1.95279 A10 1.88324 -0.00001 0.00028 -0.00077 -0.00049 1.88275 A11 1.90474 -0.00012 0.00075 -0.00222 -0.00147 1.90327 A12 1.92541 -0.00011 -0.00009 -0.00052 -0.00061 1.92481 A13 2.01725 -0.00010 0.00026 -0.00075 -0.00049 2.01676 A14 2.17348 -0.00001 -0.00018 0.00002 -0.00016 2.17332 A15 2.09241 0.00012 -0.00013 0.00070 0.00057 2.09297 A16 2.12880 -0.00002 0.00009 -0.00022 -0.00013 2.12867 A17 2.12548 -0.00003 0.00043 -0.00070 -0.00027 2.12521 A18 2.02891 0.00005 -0.00053 0.00092 0.00040 2.02930 A19 2.01241 -0.00002 -0.00026 0.00036 0.00011 2.01251 A20 2.18199 0.00003 0.00015 -0.00012 0.00004 2.18203 A21 2.08879 -0.00002 0.00007 -0.00024 -0.00016 2.08862 A22 2.12544 0.00000 0.00011 -0.00011 0.00000 2.12544 A23 2.12680 -0.00003 0.00038 -0.00076 -0.00038 2.12641 A24 2.03093 0.00003 -0.00048 0.00088 0.00040 2.03133 D1 -0.86604 -0.00010 -0.00591 -0.00719 -0.01310 -0.87914 D2 1.18121 -0.00004 -0.00584 -0.00713 -0.01297 1.16824 D3 -2.96697 -0.00007 -0.00687 -0.00513 -0.01200 -2.97897 D4 1.17664 0.00003 -0.00571 -0.00652 -0.01223 1.16441 D5 -3.05930 0.00009 -0.00563 -0.00646 -0.01209 -3.07139 D6 -0.92429 0.00007 -0.00666 -0.00446 -0.01113 -0.93542 D7 -2.98894 -0.00017 -0.00606 -0.00847 -0.01453 -3.00347 D8 -0.94169 -0.00011 -0.00598 -0.00841 -0.01439 -0.95609 D9 1.19332 -0.00014 -0.00701 -0.00641 -0.01343 1.17989 D10 -3.13247 -0.00007 -0.00584 -0.00026 -0.00609 -3.13856 D11 -0.00215 -0.00021 -0.00903 -0.00372 -0.01275 -0.01490 D12 1.08990 0.00015 -0.00643 0.00265 -0.00378 1.08612 D13 -2.06296 0.00001 -0.00962 -0.00081 -0.01043 -2.07340 D14 -1.01499 0.00013 -0.00583 0.00234 -0.00349 -1.01848 D15 2.11533 -0.00001 -0.00903 -0.00112 -0.01015 2.10518 D16 1.08983 -0.00007 0.00784 -0.00842 -0.00058 1.08925 D17 -2.05132 0.00009 0.01225 -0.00641 0.00585 -2.04547 D18 -1.00401 -0.00015 0.00706 -0.00738 -0.00032 -1.00432 D19 2.13803 0.00001 0.01148 -0.00537 0.00611 2.14414 D20 -3.07023 0.00000 0.00630 -0.00478 0.00153 -3.06870 D21 0.07180 0.00016 0.01072 -0.00277 0.00795 0.07976 D22 0.00628 0.00017 0.00392 0.00115 0.00507 0.01135 D23 -3.13648 0.00019 0.00285 0.00365 0.00650 -3.12998 D24 3.13615 0.00002 0.00060 -0.00246 -0.00186 3.13429 D25 -0.00661 0.00004 -0.00047 0.00004 -0.00044 -0.00705 D26 -0.00384 -0.00001 -0.00068 -0.00289 -0.00357 -0.00741 D27 -3.13772 -0.00028 -0.00368 -0.00498 -0.00866 3.13681 D28 3.13821 0.00015 0.00392 -0.00080 0.00312 3.14133 D29 0.00433 -0.00012 0.00092 -0.00289 -0.00197 0.00236 Item Value Threshold Converged? Maximum Force 0.000479 0.000450 NO RMS Force 0.000137 0.000300 YES Maximum Displacement 0.034355 0.001800 NO RMS Displacement 0.011094 0.001200 NO Predicted change in Energy=-9.404358D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.446246 0.920635 0.044181 2 1 0 -0.008812 1.486791 0.859004 3 1 0 -0.233235 1.455510 -0.877915 4 6 0 0.224535 -0.479070 -0.027359 5 1 0 1.302725 -0.343949 -0.025626 6 1 0 -0.040883 -1.047198 0.856421 7 6 0 -1.938673 0.817554 0.238975 8 1 0 -2.468452 0.269136 -0.518906 9 6 0 -2.594823 1.327904 1.259735 10 1 0 -2.097529 1.876085 2.039112 11 1 0 -3.658071 1.218911 1.359579 12 6 0 -0.175633 -1.231773 -1.272985 13 1 0 0.114522 -0.771182 -2.202550 14 6 0 -0.838763 -2.369036 -1.288263 15 1 0 -1.144624 -2.857936 -0.381676 16 1 0 -1.101063 -2.859228 -2.206512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084351 0.000000 3 H 1.087072 1.751637 0.000000 4 C 1.553783 2.169033 2.162313 0.000000 5 H 2.159385 2.419568 2.514681 1.086626 0.000000 6 H 2.167123 2.534194 3.050978 1.083644 1.754381 7 C 1.508611 2.134637 2.136106 2.536067 3.453370 8 H 2.197917 3.071017 2.555889 2.837888 3.852399 9 C 2.501964 2.621694 3.187935 3.587554 4.431492 10 H 2.760321 2.430420 3.487338 3.899877 4.555593 11 H 3.483542 3.693159 4.097788 4.458853 5.382455 12 C 2.537917 3.458873 2.716779 1.509397 2.128304 13 H 2.867841 3.806149 2.614144 2.197473 2.516616 14 C 3.570913 4.490766 3.893867 2.508476 3.206431 15 H 3.866095 4.658971 4.436519 2.767515 3.526531 16 H 4.447671 5.429391 4.597310 3.488706 4.106226 6 7 8 9 10 6 H 0.000000 7 C 2.731326 0.000000 8 H 3.085020 1.075087 0.000000 9 C 3.510894 1.316412 2.073770 0.000000 10 H 3.764855 2.094329 3.043570 1.074817 0.000000 11 H 4.297960 2.091213 2.417844 1.073474 1.824536 12 C 2.141634 3.097430 2.842250 4.338098 4.931780 13 H 3.075328 3.563809 3.254025 4.871769 5.467439 14 C 2.642638 3.700894 3.194958 4.821142 5.538679 15 H 2.455586 3.811161 3.398520 4.724253 5.401777 16 H 3.713354 4.494522 3.808469 5.637222 6.437504 11 12 13 14 15 11 H 0.000000 12 C 5.006358 0.000000 13 H 5.557130 1.077230 0.000000 14 C 5.275693 1.316564 2.073116 0.000000 15 H 5.096084 2.092315 3.042297 1.074465 0.000000 16 H 5.990536 2.092009 2.416112 1.073439 1.825357 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.703278 0.958819 -0.262540 2 1 0 -1.363293 1.659419 0.236815 3 1 0 -0.536645 1.327699 -1.271444 4 6 0 0.659746 0.916584 0.482189 5 1 0 1.010380 1.936435 0.615292 6 1 0 0.515741 0.483453 1.465013 7 6 0 -1.353168 -0.401443 -0.319442 8 1 0 -0.774558 -1.172241 -0.795773 9 6 0 -2.536774 -0.684355 0.182533 10 1 0 -3.139945 0.058915 0.671374 11 1 0 -2.953124 -1.672189 0.126113 12 6 0 1.697216 0.135378 -0.287001 13 1 0 1.955514 0.538702 -1.251904 14 6 0 2.275640 -0.970111 0.133307 15 1 0 2.043753 -1.401778 1.089532 16 1 0 3.005883 -1.487646 -0.459293 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9995350 1.9303993 1.6597474 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6418445806 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.692660331 A.U. after 9 cycles Convg = 0.8942D-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 -0.000075812 -0.000163003 -0.000052385 2 1 0.000025650 -0.000018560 -0.000008103 3 1 0.000083344 0.000022591 -0.000041925 4 6 -0.000051510 0.000097410 -0.000067442 5 1 0.000060205 0.000032325 0.000037226 6 1 -0.000039879 0.000042397 -0.000013413 7 6 0.000082992 -0.000130927 0.000202948 8 1 -0.000006532 0.000048624 -0.000010786 9 6 0.000067755 -0.000161359 -0.000074924 10 1 -0.000014345 0.000040792 -0.000039710 11 1 -0.000015593 0.000066479 -0.000014200 12 6 -0.000197489 0.000010432 0.000094474 13 1 0.000004665 0.000023212 -0.000003581 14 6 0.000051690 0.000138514 -0.000003167 15 1 -0.000036944 0.000012861 -0.000011496 16 1 0.000061801 -0.000061787 0.000006483 ------------------------------------------------------------------- Cartesian Forces: Max 0.000202948 RMS 0.000074130 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000331534 RMS 0.000065071 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 4 5 6 7 DE= -7.24D-06 DEPred=-9.40D-06 R= 7.69D-01 SS= 1.41D+00 RLast= 4.77D-02 DXNew= 2.6148D+00 1.4304D-01 Trust test= 7.69D-01 RLast= 4.77D-02 DXMaxT set to 1.55D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00202 0.00254 0.00299 0.01275 0.01647 Eigenvalues --- 0.02673 0.02713 0.02901 0.03172 0.04182 Eigenvalues --- 0.04560 0.05365 0.05489 0.09020 0.09405 Eigenvalues --- 0.12624 0.13007 0.14600 0.15781 0.16000 Eigenvalues --- 0.16001 0.16027 0.16057 0.20700 0.21525 Eigenvalues --- 0.21992 0.22602 0.27951 0.28651 0.33742 Eigenvalues --- 0.36730 0.37156 0.37229 0.37230 0.37230 Eigenvalues --- 0.37230 0.37235 0.37294 0.37396 0.37526 Eigenvalues --- 0.53939 0.62660 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-6.22166966D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.72268 0.20929 0.06835 -0.01166 0.01134 Iteration 1 RMS(Cart)= 0.00172746 RMS(Int)= 0.00000242 Iteration 2 RMS(Cart)= 0.00000367 RMS(Int)= 0.00000068 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000068 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.04913 -0.00001 -0.00004 0.00005 0.00001 2.04913 R2 2.05427 0.00006 -0.00005 0.00020 0.00015 2.05442 R3 2.93622 -0.00033 0.00023 -0.00096 -0.00073 2.93549 R4 2.85086 -0.00010 0.00004 -0.00046 -0.00042 2.85044 R5 2.05343 0.00006 0.00003 0.00011 0.00013 2.05356 R6 2.04779 -0.00002 -0.00008 0.00006 -0.00002 2.04777 R7 2.85235 -0.00010 -0.00022 -0.00010 -0.00032 2.85203 R8 2.03162 -0.00001 -0.00006 0.00004 -0.00002 2.03160 R9 2.48766 -0.00014 -0.00015 -0.00011 -0.00026 2.48740 R10 2.03111 -0.00001 0.00002 -0.00005 -0.00003 2.03108 R11 2.02857 0.00001 0.00002 0.00000 0.00002 2.02859 R12 2.03567 0.00001 0.00000 0.00005 0.00004 2.03572 R13 2.48795 -0.00012 -0.00016 -0.00005 -0.00022 2.48773 R14 2.03044 -0.00001 0.00004 -0.00005 -0.00001 2.03044 R15 2.02851 0.00001 0.00001 0.00001 0.00002 2.02853 A1 1.87701 -0.00003 0.00007 -0.00014 -0.00007 1.87694 A2 1.90793 0.00003 -0.00027 0.00030 0.00004 1.90797 A3 1.91530 0.00006 0.00025 -0.00018 0.00007 1.91536 A4 1.89610 0.00001 -0.00021 0.00023 0.00002 1.89611 A5 1.91452 0.00011 0.00091 -0.00041 0.00051 1.91502 A6 1.95139 -0.00017 -0.00073 0.00019 -0.00054 1.95085 A7 1.89259 0.00002 0.00016 0.00004 0.00020 1.89279 A8 1.90604 -0.00001 -0.00063 0.00030 -0.00034 1.90570 A9 1.95279 -0.00012 -0.00039 0.00002 -0.00037 1.95242 A10 1.88275 0.00000 0.00022 -0.00010 0.00011 1.88287 A11 1.90327 0.00007 0.00059 -0.00024 0.00036 1.90363 A12 1.92481 0.00005 0.00008 -0.00002 0.00006 1.92486 A13 2.01676 0.00000 0.00015 -0.00025 -0.00009 2.01666 A14 2.17332 0.00002 0.00007 0.00009 0.00015 2.17347 A15 2.09297 -0.00002 -0.00021 0.00018 -0.00003 2.09295 A16 2.12867 -0.00001 0.00005 -0.00008 -0.00003 2.12863 A17 2.12521 0.00003 0.00018 -0.00001 0.00016 2.12538 A18 2.02930 -0.00001 -0.00023 0.00010 -0.00013 2.02917 A19 2.01251 -0.00003 -0.00015 0.00000 -0.00015 2.01236 A20 2.18203 0.00002 0.00011 0.00003 0.00014 2.18216 A21 2.08862 0.00001 0.00004 -0.00002 0.00003 2.08865 A22 2.12544 0.00000 0.00002 0.00001 0.00003 2.12547 A23 2.12641 0.00002 0.00021 -0.00008 0.00014 2.12655 A24 2.03133 -0.00002 -0.00023 0.00006 -0.00017 2.03116 D1 -0.87914 0.00001 0.00204 -0.00120 0.00085 -0.87829 D2 1.16824 0.00001 0.00204 -0.00113 0.00091 1.16915 D3 -2.97897 -0.00002 0.00144 -0.00094 0.00050 -2.97846 D4 1.16441 0.00000 0.00186 -0.00107 0.00079 1.16520 D5 -3.07139 0.00000 0.00186 -0.00100 0.00085 -3.07054 D6 -0.93542 -0.00003 0.00126 -0.00081 0.00045 -0.93497 D7 -3.00347 0.00003 0.00240 -0.00130 0.00109 -3.00237 D8 -0.95609 0.00003 0.00239 -0.00124 0.00116 -0.95493 D9 1.17989 0.00000 0.00180 -0.00105 0.00075 1.18064 D10 -3.13856 0.00002 0.00196 -0.00057 0.00139 -3.13718 D11 -0.01490 0.00006 0.00301 0.00049 0.00350 -0.01140 D12 1.08612 -0.00005 0.00118 -0.00005 0.00113 1.08725 D13 -2.07340 0.00000 0.00223 0.00101 0.00324 -2.07015 D14 -1.01848 -0.00002 0.00130 -0.00018 0.00112 -1.01736 D15 2.10518 0.00003 0.00236 0.00087 0.00323 2.10841 D16 1.08925 0.00004 0.00173 0.00009 0.00182 1.09108 D17 -2.04547 0.00001 0.00122 -0.00101 0.00021 -2.04526 D18 -1.00432 0.00004 0.00139 0.00018 0.00157 -1.00275 D19 2.14414 0.00001 0.00088 -0.00092 -0.00004 2.14409 D20 -3.06870 -0.00002 0.00071 0.00047 0.00118 -3.06752 D21 0.07976 -0.00005 0.00020 -0.00064 -0.00043 0.07932 D22 0.01135 0.00003 -0.00047 0.00091 0.00044 0.01179 D23 -3.12998 -0.00008 -0.00119 -0.00112 -0.00231 -3.13229 D24 3.13429 0.00007 0.00064 0.00200 0.00264 3.13692 D25 -0.00705 -0.00003 -0.00008 -0.00003 -0.00011 -0.00716 D26 -0.00741 0.00005 0.00102 0.00060 0.00161 -0.00580 D27 3.13681 0.00009 0.00146 0.00091 0.00237 3.13918 D28 3.14133 0.00002 0.00049 -0.00055 -0.00007 3.14126 D29 0.00236 0.00006 0.00093 -0.00024 0.00069 0.00306 Item Value Threshold Converged? Maximum Force 0.000332 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.007145 0.001800 NO RMS Displacement 0.001727 0.001200 NO Predicted change in Energy=-9.541301D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.446473 0.919932 0.044534 2 1 0 -0.008733 1.486247 0.859087 3 1 0 -0.234181 1.454976 -0.877722 4 6 0 0.224569 -0.479195 -0.027454 5 1 0 1.302816 -0.343957 -0.025546 6 1 0 -0.041033 -1.047486 0.856152 7 6 0 -1.938417 0.815545 0.240596 8 1 0 -2.468137 0.265722 -0.516291 9 6 0 -2.594678 1.328189 1.259959 10 1 0 -2.097771 1.879866 2.037093 11 1 0 -3.658015 1.219921 1.359771 12 6 0 -0.175870 -1.231207 -1.273206 13 1 0 0.115525 -0.770835 -2.202519 14 6 0 -0.838982 -2.368339 -1.289050 15 1 0 -1.145997 -2.857048 -0.382756 16 1 0 -1.099648 -2.859179 -2.207432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084355 0.000000 3 H 1.087151 1.751659 0.000000 4 C 1.553395 2.168721 2.162043 0.000000 5 H 2.159244 2.419170 2.514900 1.086696 0.000000 6 H 2.166527 2.533941 3.050564 1.083632 1.754501 7 C 1.508387 2.134491 2.136335 2.535096 3.452660 8 H 2.197644 3.070832 2.556466 2.836288 3.851314 9 C 2.501743 2.621601 3.187115 3.587788 4.431597 10 H 2.760172 2.430373 3.485634 3.901382 4.556737 11 H 3.483367 3.693084 4.096861 4.459355 5.382811 12 C 2.537136 3.458202 2.715766 1.509228 2.128468 13 H 2.867713 3.805692 2.613736 2.197237 2.516167 14 C 3.570046 4.490171 3.892648 2.508312 3.206534 15 H 3.864905 4.658300 4.435083 2.767468 3.527026 16 H 4.447434 5.429214 4.596640 3.488578 4.105947 6 7 8 9 10 6 H 0.000000 7 C 2.729443 0.000000 8 H 3.082037 1.075075 0.000000 9 C 3.511124 1.316276 2.073622 0.000000 10 H 3.767516 2.094175 3.043418 1.074803 0.000000 11 H 4.298526 2.091194 2.417832 1.073485 1.824460 12 C 2.141518 3.096347 2.840459 4.337979 4.932601 13 H 3.075145 3.564280 3.254708 4.872356 5.468016 14 C 2.642587 3.699418 3.192112 4.821227 5.540308 15 H 2.455679 3.808470 3.393756 4.723706 5.403693 16 H 3.713280 4.494438 3.807589 5.638436 6.439781 11 12 13 14 15 11 H 0.000000 12 C 5.006589 0.000000 13 H 5.558113 1.077254 0.000000 14 C 5.276249 1.316449 2.073048 0.000000 15 H 5.095912 2.092226 3.042246 1.074460 0.000000 16 H 5.992432 2.091994 2.416164 1.073451 1.825266 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.702924 0.958390 -0.262513 2 1 0 -1.362918 1.659445 0.236242 3 1 0 -0.536285 1.326500 -1.271782 4 6 0 0.659762 0.916686 0.482058 5 1 0 1.010252 1.936657 0.615188 6 1 0 0.515543 0.483497 1.464812 7 6 0 -1.352348 -0.401922 -0.317568 8 1 0 -0.773062 -1.173356 -0.792019 9 6 0 -2.537170 -0.683834 0.181738 10 1 0 -3.142073 0.060646 0.666549 11 1 0 -2.954115 -1.671408 0.124967 12 6 0 1.696878 0.135345 -0.287140 13 1 0 1.956069 0.539495 -1.251484 14 6 0 2.275307 -0.970061 0.133021 15 1 0 2.042606 -1.402497 1.088696 16 1 0 3.006956 -1.486595 -0.458739 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0044564 1.9308188 1.6599458 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6685275800 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.692661135 A.U. after 9 cycles Convg = 0.3248D-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 0.000026072 -0.000067102 0.000006067 2 1 0.000015930 0.000002318 -0.000007484 3 1 0.000013011 0.000008217 -0.000002440 4 6 -0.000033430 0.000077556 0.000003270 5 1 0.000007409 -0.000015047 0.000003397 6 1 -0.000003987 0.000005313 -0.000006173 7 6 0.000001018 0.000009952 -0.000045081 8 1 -0.000003092 -0.000028489 0.000024956 9 6 -0.000046081 0.000069375 -0.000011900 10 1 0.000005238 -0.000032766 0.000022730 11 1 0.000003772 -0.000015636 0.000015972 12 6 0.000059302 -0.000004633 -0.000001257 13 1 -0.000019548 0.000017536 0.000000367 14 6 -0.000009743 -0.000025363 -0.000006740 15 1 -0.000011220 0.000001107 0.000001785 16 1 -0.000004650 -0.000002338 0.000002530 ------------------------------------------------------------------- Cartesian Forces: Max 0.000077556 RMS 0.000025519 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000055479 RMS 0.000014641 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 DE= -8.04D-07 DEPred=-9.54D-07 R= 8.43D-01 Trust test= 8.43D-01 RLast= 8.65D-03 DXMaxT set to 1.55D+00 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00203 0.00251 0.00313 0.01282 0.01740 Eigenvalues --- 0.02664 0.02792 0.03008 0.03618 0.04238 Eigenvalues --- 0.04603 0.05357 0.05506 0.09056 0.09331 Eigenvalues --- 0.12609 0.12975 0.14593 0.15783 0.15989 Eigenvalues --- 0.16000 0.16012 0.16057 0.20664 0.21396 Eigenvalues --- 0.21995 0.22413 0.27932 0.29232 0.31016 Eigenvalues --- 0.36672 0.37158 0.37214 0.37229 0.37230 Eigenvalues --- 0.37230 0.37239 0.37248 0.37348 0.37516 Eigenvalues --- 0.53952 0.64412 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-4.36337635D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.70088 0.21608 0.06252 0.02268 -0.00216 Iteration 1 RMS(Cart)= 0.00089607 RMS(Int)= 0.00000050 Iteration 2 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.04913 0.00000 -0.00002 0.00002 -0.00001 2.04913 R2 2.05442 0.00001 -0.00006 0.00009 0.00003 2.05445 R3 2.93549 -0.00006 0.00030 -0.00050 -0.00020 2.93529 R4 2.85044 0.00004 0.00010 -0.00003 0.00007 2.85051 R5 2.05356 0.00001 -0.00004 0.00006 0.00002 2.05358 R6 2.04777 -0.00001 -0.00002 0.00000 -0.00002 2.04775 R7 2.85203 0.00001 0.00000 0.00000 0.00000 2.85203 R8 2.03160 0.00000 -0.00001 0.00000 -0.00001 2.03159 R9 2.48740 0.00005 0.00004 0.00001 0.00005 2.48745 R10 2.03108 0.00000 0.00001 -0.00002 0.00000 2.03108 R11 2.02859 0.00000 0.00000 0.00000 0.00000 2.02859 R12 2.03572 0.00000 -0.00001 0.00001 0.00001 2.03572 R13 2.48773 0.00004 0.00003 0.00001 0.00004 2.48777 R14 2.03044 0.00000 0.00002 -0.00002 0.00000 2.03044 R15 2.02853 0.00000 0.00000 0.00000 0.00000 2.02853 A1 1.87694 -0.00001 0.00003 -0.00012 -0.00009 1.87686 A2 1.90797 0.00000 -0.00006 0.00003 -0.00003 1.90794 A3 1.91536 0.00001 0.00008 -0.00004 0.00004 1.91541 A4 1.89611 0.00000 -0.00005 0.00004 -0.00002 1.89610 A5 1.91502 0.00001 0.00012 0.00002 0.00013 1.91516 A6 1.95085 0.00000 -0.00011 0.00006 -0.00005 1.95080 A7 1.89279 0.00001 0.00002 0.00010 0.00012 1.89291 A8 1.90570 -0.00001 -0.00009 0.00003 -0.00006 1.90564 A9 1.95242 0.00001 -0.00004 0.00004 0.00000 1.95241 A10 1.88287 0.00000 0.00002 -0.00004 -0.00001 1.88285 A11 1.90363 -0.00001 0.00006 -0.00009 -0.00003 1.90360 A12 1.92486 0.00000 0.00003 -0.00004 -0.00001 1.92485 A13 2.01666 0.00000 0.00003 -0.00002 0.00001 2.01667 A14 2.17347 0.00001 0.00001 0.00004 0.00005 2.17352 A15 2.09295 -0.00002 -0.00005 -0.00002 -0.00007 2.09287 A16 2.12863 0.00000 0.00004 -0.00006 -0.00002 2.12861 A17 2.12538 0.00001 0.00001 0.00002 0.00003 2.12541 A18 2.02917 0.00000 -0.00005 0.00004 -0.00001 2.02916 A19 2.01236 -0.00001 -0.00002 -0.00002 -0.00003 2.01233 A20 2.18216 0.00000 0.00001 0.00001 0.00002 2.18218 A21 2.08865 0.00000 0.00001 0.00001 0.00001 2.08866 A22 2.12547 0.00000 0.00000 -0.00001 0.00000 2.12547 A23 2.12655 0.00000 0.00004 -0.00001 0.00003 2.12658 A24 2.03116 -0.00001 -0.00004 0.00002 -0.00002 2.03114 D1 -0.87829 0.00001 0.00053 0.00058 0.00111 -0.87719 D2 1.16915 0.00001 0.00052 0.00061 0.00112 1.17027 D3 -2.97846 0.00001 0.00046 0.00060 0.00106 -2.97740 D4 1.16520 0.00000 0.00051 0.00047 0.00098 1.16618 D5 -3.07054 0.00000 0.00049 0.00050 0.00099 -3.06954 D6 -0.93497 0.00000 0.00044 0.00049 0.00093 -0.93404 D7 -3.00237 0.00000 0.00055 0.00056 0.00110 -3.00127 D8 -0.95493 0.00000 0.00053 0.00059 0.00112 -0.95381 D9 1.18064 0.00000 0.00048 0.00058 0.00106 1.18170 D10 -3.13718 0.00001 0.00129 0.00016 0.00145 -3.13572 D11 -0.01140 0.00000 0.00098 -0.00022 0.00076 -0.01064 D12 1.08725 0.00001 0.00113 0.00032 0.00145 1.08870 D13 -2.07015 -0.00001 0.00082 -0.00007 0.00075 -2.06940 D14 -1.01736 0.00001 0.00119 0.00022 0.00141 -1.01595 D15 2.10841 -0.00001 0.00088 -0.00016 0.00072 2.10913 D16 1.09108 0.00000 -0.00084 0.00013 -0.00071 1.09037 D17 -2.04526 0.00001 -0.00054 0.00037 -0.00017 -2.04544 D18 -1.00275 -0.00002 -0.00088 0.00004 -0.00084 -1.00360 D19 2.14409 0.00000 -0.00058 0.00028 -0.00030 2.14379 D20 -3.06752 -0.00001 -0.00097 0.00017 -0.00080 -3.06832 D21 0.07932 0.00001 -0.00067 0.00040 -0.00026 0.07906 D22 0.01179 -0.00003 -0.00029 -0.00016 -0.00045 0.01134 D23 -3.13229 0.00003 0.00033 0.00039 0.00072 -3.13158 D24 3.13692 -0.00004 -0.00061 -0.00056 -0.00118 3.13575 D25 -0.00716 0.00001 0.00001 -0.00001 -0.00001 -0.00717 D26 -0.00580 0.00000 -0.00015 0.00020 0.00005 -0.00575 D27 3.13918 -0.00001 -0.00024 0.00008 -0.00016 3.13902 D28 3.14126 0.00002 0.00017 0.00044 0.00061 -3.14132 D29 0.00306 0.00000 0.00007 0.00033 0.00040 0.00346 Item Value Threshold Converged? Maximum Force 0.000055 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.002991 0.001800 NO RMS Displacement 0.000896 0.001200 YES Predicted change in Energy=-1.124155D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.446661 0.919753 0.044375 2 1 0 -0.008592 1.486356 0.858547 3 1 0 -0.234560 1.454463 -0.878138 4 6 0 0.224261 -0.479330 -0.027288 5 1 0 1.302544 -0.344315 -0.024690 6 1 0 -0.042000 -1.047611 0.856111 7 6 0 -1.938568 0.815419 0.241016 8 1 0 -2.468385 0.264140 -0.514737 9 6 0 -2.594641 1.329103 1.260009 10 1 0 -2.097528 1.881345 2.036608 11 1 0 -3.657847 1.220267 1.360587 12 6 0 -0.175501 -1.231232 -1.273321 13 1 0 0.115902 -0.770454 -2.202434 14 6 0 -0.838552 -2.368416 -1.289648 15 1 0 -1.146045 -2.857229 -0.383569 16 1 0 -1.098853 -2.859108 -2.208213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084353 0.000000 3 H 1.087167 1.751615 0.000000 4 C 1.553288 2.168604 2.161947 0.000000 5 H 2.159249 2.418789 2.515286 1.086706 0.000000 6 H 2.166376 2.534188 3.050422 1.083620 1.754490 7 C 1.508423 2.134551 2.136476 2.534994 3.452592 8 H 2.197681 3.070880 2.557128 2.835612 3.851009 9 C 2.501830 2.621746 3.187063 3.588004 4.431572 10 H 2.760256 2.430535 3.485488 3.901686 4.556643 11 H 3.483453 3.693226 4.097028 4.459327 5.382601 12 C 2.537042 3.458035 2.715255 1.509227 2.128455 13 H 2.867302 3.805035 2.612821 2.197215 2.516403 14 C 3.570049 4.490305 3.892114 2.508340 3.206462 15 H 3.864954 4.658689 4.434647 2.767505 3.526914 16 H 4.447392 5.429249 4.595976 3.488611 4.105931 6 7 8 9 10 6 H 0.000000 7 C 2.728771 0.000000 8 H 3.080139 1.075072 0.000000 9 C 3.511107 1.316301 2.073599 0.000000 10 H 3.767963 2.094186 3.043394 1.074801 0.000000 11 H 4.297920 2.091235 2.417818 1.073485 1.824452 12 C 2.141500 3.096837 2.840581 4.338814 4.933351 13 H 3.075134 3.564588 3.255341 4.872750 5.468161 14 C 2.642594 3.699970 3.191738 4.822473 5.541612 15 H 2.455696 3.808746 3.392452 4.724950 5.405244 16 H 3.713293 4.495108 3.807644 5.639775 6.441099 11 12 13 14 15 11 H 0.000000 12 C 5.007400 0.000000 13 H 5.558712 1.077257 0.000000 14 C 5.277388 1.316469 2.073076 0.000000 15 H 5.096784 2.092243 3.042271 1.074462 0.000000 16 H 5.993838 2.092028 2.416224 1.073451 1.825255 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.702767 0.958082 -0.262640 2 1 0 -1.362661 1.659562 0.235644 3 1 0 -0.535785 1.325797 -1.272014 4 6 0 0.659636 0.916354 0.482222 5 1 0 1.009946 1.936311 0.616014 6 1 0 0.515200 0.482624 1.464693 7 6 0 -1.352514 -0.402137 -0.317170 8 1 0 -0.772748 -1.174266 -0.789894 9 6 0 -2.537862 -0.683407 0.181314 10 1 0 -3.142843 0.061503 0.665364 11 1 0 -2.954723 -1.671073 0.125536 12 6 0 1.697131 0.135601 -0.287060 13 1 0 1.955958 0.539903 -1.251441 14 6 0 2.275856 -0.969783 0.132812 15 1 0 2.043105 -1.402651 1.088281 16 1 0 3.007667 -1.485971 -0.459050 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0080028 1.9301777 1.6595835 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6648828996 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.692661217 A.U. after 8 cycles Convg = 0.4981D-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 0.000016341 -0.000011790 -0.000002009 2 1 0.000002243 0.000009779 -0.000000065 3 1 -0.000003578 0.000007014 0.000004018 4 6 -0.000010318 0.000025497 0.000001729 5 1 -0.000000255 -0.000006878 0.000001883 6 1 0.000006109 -0.000008342 0.000002088 7 6 -0.000002597 -0.000012122 -0.000005164 8 1 -0.000003406 0.000003377 -0.000007801 9 6 -0.000003832 -0.000008944 0.000012086 10 1 -0.000001079 0.000008395 0.000000151 11 1 0.000000962 0.000005035 -0.000002786 12 6 -0.000001647 -0.000001849 -0.000005795 13 1 0.000006002 -0.000001796 0.000001289 14 6 -0.000007064 -0.000002292 -0.000003029 15 1 0.000005653 -0.000006610 0.000002444 16 1 -0.000003535 0.000001527 0.000000961 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025497 RMS 0.000007017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000011035 RMS 0.000004314 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 DE= -8.11D-08 DEPred=-1.12D-07 R= 7.22D-01 Trust test= 7.22D-01 RLast= 4.77D-03 DXMaxT set to 1.55D+00 ITU= 0 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00192 0.00265 0.00330 0.01292 0.01762 Eigenvalues --- 0.02692 0.02960 0.03055 0.04090 0.04350 Eigenvalues --- 0.04583 0.05358 0.05457 0.08948 0.09464 Eigenvalues --- 0.12632 0.13034 0.14594 0.15772 0.16000 Eigenvalues --- 0.16003 0.16019 0.16050 0.20661 0.21424 Eigenvalues --- 0.21962 0.22274 0.27556 0.29051 0.30870 Eigenvalues --- 0.36638 0.37158 0.37214 0.37229 0.37230 Eigenvalues --- 0.37230 0.37238 0.37309 0.37341 0.37554 Eigenvalues --- 0.53949 0.64240 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-3.81869729D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.81195 0.16498 0.02196 0.00025 0.00085 Iteration 1 RMS(Cart)= 0.00029735 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.04913 0.00001 0.00000 0.00001 0.00001 2.04914 R2 2.05445 0.00000 -0.00001 0.00001 0.00000 2.05445 R3 2.93529 0.00000 0.00006 -0.00008 -0.00003 2.93526 R4 2.85051 0.00001 -0.00001 0.00005 0.00004 2.85055 R5 2.05358 0.00000 -0.00001 0.00001 0.00000 2.05358 R6 2.04775 0.00000 0.00000 0.00001 0.00001 2.04776 R7 2.85203 0.00001 0.00000 0.00003 0.00003 2.85205 R8 2.03159 0.00001 0.00000 0.00001 0.00001 2.03160 R9 2.48745 0.00001 0.00000 0.00002 0.00002 2.48746 R10 2.03108 0.00000 0.00000 0.00001 0.00001 2.03109 R11 2.02859 0.00000 0.00000 0.00000 0.00000 2.02859 R12 2.03572 0.00000 0.00000 0.00000 0.00000 2.03572 R13 2.48777 0.00001 0.00000 0.00001 0.00001 2.48778 R14 2.03044 0.00000 0.00000 0.00001 0.00001 2.03045 R15 2.02853 0.00000 0.00000 0.00000 0.00000 2.02853 A1 1.87686 -0.00001 0.00002 -0.00008 -0.00006 1.87680 A2 1.90794 0.00000 0.00001 0.00004 0.00005 1.90799 A3 1.91541 0.00000 -0.00001 0.00003 0.00003 1.91543 A4 1.89610 0.00001 0.00000 0.00003 0.00003 1.89613 A5 1.91516 0.00000 -0.00003 -0.00001 -0.00005 1.91511 A6 1.95080 -0.00001 0.00001 -0.00001 0.00000 1.95080 A7 1.89291 0.00000 -0.00002 0.00007 0.00004 1.89295 A8 1.90564 0.00001 0.00002 0.00003 0.00005 1.90569 A9 1.95241 0.00000 0.00001 0.00002 0.00003 1.95244 A10 1.88285 0.00000 0.00000 -0.00006 -0.00006 1.88280 A11 1.90360 0.00000 0.00000 -0.00002 -0.00002 1.90359 A12 1.92485 -0.00001 0.00000 -0.00005 -0.00005 1.92480 A13 2.01667 0.00000 0.00000 0.00000 0.00000 2.01667 A14 2.17352 0.00000 -0.00001 0.00002 0.00001 2.17353 A15 2.09287 0.00000 0.00001 -0.00002 -0.00001 2.09287 A16 2.12861 0.00000 0.00001 0.00000 0.00001 2.12862 A17 2.12541 0.00000 -0.00001 0.00000 0.00000 2.12541 A18 2.02916 0.00000 0.00000 -0.00001 -0.00001 2.02915 A19 2.01233 0.00000 0.00001 -0.00003 -0.00002 2.01231 A20 2.18218 0.00000 -0.00001 0.00001 0.00001 2.18219 A21 2.08866 0.00000 0.00000 0.00001 0.00001 2.08867 A22 2.12547 0.00000 0.00000 0.00000 0.00000 2.12547 A23 2.12658 0.00000 -0.00001 0.00001 0.00000 2.12658 A24 2.03114 0.00000 0.00001 -0.00001 -0.00001 2.03113 D1 -0.87719 0.00000 -0.00023 -0.00004 -0.00027 -0.87746 D2 1.17027 0.00000 -0.00023 -0.00005 -0.00028 1.16999 D3 -2.97740 0.00000 -0.00021 -0.00008 -0.00029 -2.97770 D4 1.16618 0.00000 -0.00020 -0.00010 -0.00030 1.16588 D5 -3.06954 0.00000 -0.00020 -0.00011 -0.00032 -3.06986 D6 -0.93404 0.00000 -0.00019 -0.00014 -0.00032 -0.93436 D7 -3.00127 0.00000 -0.00023 -0.00011 -0.00034 -3.00161 D8 -0.95381 0.00000 -0.00023 -0.00012 -0.00035 -0.95416 D9 1.18170 0.00000 -0.00022 -0.00014 -0.00036 1.18134 D10 -3.13572 -0.00001 -0.00027 0.00009 -0.00017 -3.13590 D11 -0.01064 0.00000 -0.00019 0.00022 0.00003 -0.01061 D12 1.08870 0.00000 -0.00026 0.00018 -0.00008 1.08862 D13 -2.06940 0.00001 -0.00018 0.00031 0.00012 -2.06928 D14 -1.01595 0.00000 -0.00025 0.00016 -0.00009 -1.01604 D15 2.10913 0.00000 -0.00017 0.00029 0.00011 2.10925 D16 1.09037 0.00000 0.00008 -0.00033 -0.00024 1.09012 D17 -2.04544 0.00000 0.00003 -0.00026 -0.00024 -2.04567 D18 -1.00360 0.00000 0.00011 -0.00041 -0.00030 -1.00390 D19 2.14379 -0.00001 0.00005 -0.00035 -0.00029 2.14349 D20 -3.06832 0.00000 0.00011 -0.00030 -0.00019 -3.06852 D21 0.07906 0.00000 0.00005 -0.00024 -0.00019 0.07887 D22 0.01134 0.00000 0.00008 -0.00010 -0.00002 0.01132 D23 -3.13158 -0.00001 -0.00008 -0.00014 -0.00022 -3.13179 D24 3.13575 0.00001 0.00016 0.00003 0.00019 3.13594 D25 -0.00717 0.00000 0.00000 -0.00001 0.00000 -0.00718 D26 -0.00575 -0.00001 -0.00004 -0.00014 -0.00018 -0.00593 D27 3.13902 0.00000 -0.00003 -0.00006 -0.00009 3.13893 D28 -3.14132 -0.00001 -0.00010 -0.00007 -0.00018 -3.14149 D29 0.00346 0.00000 -0.00009 0.00000 -0.00008 0.00337 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001083 0.001800 YES RMS Displacement 0.000297 0.001200 YES Predicted change in Energy=-8.759501D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0844 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0872 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5533 -DE/DX = 0.0 ! ! R4 R(1,7) 1.5084 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0867 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0836 -DE/DX = 0.0 ! ! R7 R(4,12) 1.5092 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0751 -DE/DX = 0.0 ! ! R9 R(7,9) 1.3163 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0748 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0735 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0773 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3165 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0745 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0735 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.5361 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.317 -DE/DX = 0.0 ! ! A3 A(2,1,7) 109.7446 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.6383 -DE/DX = 0.0 ! ! A5 A(3,1,7) 109.7305 -DE/DX = 0.0 ! ! A6 A(4,1,7) 111.7724 -DE/DX = 0.0 ! ! A7 A(1,4,5) 108.4556 -DE/DX = 0.0 ! ! A8 A(1,4,6) 109.185 -DE/DX = 0.0 ! ! A9 A(1,4,12) 111.8651 -DE/DX = 0.0 ! ! A10 A(5,4,6) 107.8796 -DE/DX = 0.0 ! ! A11 A(5,4,12) 109.0685 -DE/DX = 0.0 ! ! A12 A(6,4,12) 110.2859 -DE/DX = 0.0 ! ! A13 A(1,7,8) 115.5469 -DE/DX = 0.0 ! ! A14 A(1,7,9) 124.5336 -DE/DX = 0.0 ! ! A15 A(8,7,9) 119.9128 -DE/DX = 0.0 ! ! A16 A(7,9,10) 121.9606 -DE/DX = 0.0 ! ! A17 A(7,9,11) 121.777 -DE/DX = 0.0 ! ! A18 A(10,9,11) 116.2624 -DE/DX = 0.0 ! ! A19 A(4,12,13) 115.2978 -DE/DX = 0.0 ! ! A20 A(4,12,14) 125.0298 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.6716 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.7802 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.844 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.3756 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -50.2592 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 67.0516 -DE/DX = 0.0 ! ! D3 D(2,1,4,12) -170.5927 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 66.8172 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) -175.872 -DE/DX = 0.0 ! ! D6 D(3,1,4,12) -53.5163 -DE/DX = 0.0 ! ! D7 D(7,1,4,5) -171.9601 -DE/DX = 0.0 ! ! D8 D(7,1,4,6) -54.6493 -DE/DX = 0.0 ! ! D9 D(7,1,4,12) 67.7064 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) -179.6637 -DE/DX = 0.0 ! ! D11 D(2,1,7,9) -0.6098 -DE/DX = 0.0 ! ! D12 D(3,1,7,8) 62.3782 -DE/DX = 0.0 ! ! D13 D(3,1,7,9) -118.5679 -DE/DX = 0.0 ! ! D14 D(4,1,7,8) -58.2096 -DE/DX = 0.0 ! ! D15 D(4,1,7,9) 120.8444 -DE/DX = 0.0 ! ! D16 D(1,4,12,13) 62.4734 -DE/DX = 0.0 ! ! D17 D(1,4,12,14) -117.1948 -DE/DX = 0.0 ! ! D18 D(5,4,12,13) -57.5018 -DE/DX = 0.0 ! ! D19 D(5,4,12,14) 122.83 -DE/DX = 0.0 ! ! D20 D(6,4,12,13) -175.802 -DE/DX = 0.0 ! ! D21 D(6,4,12,14) 4.5298 -DE/DX = 0.0 ! ! D22 D(1,7,9,10) 0.6497 -DE/DX = 0.0 ! ! D23 D(1,7,9,11) -179.4262 -DE/DX = 0.0 ! ! D24 D(8,7,9,10) 179.665 -DE/DX = 0.0 ! ! D25 D(8,7,9,11) -0.4109 -DE/DX = 0.0 ! ! D26 D(4,12,14,15) -0.3294 -DE/DX = 0.0 ! ! D27 D(4,12,14,16) 179.8528 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -179.9841 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 0.1981 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.446661 0.919753 0.044375 2 1 0 -0.008592 1.486356 0.858547 3 1 0 -0.234560 1.454463 -0.878138 4 6 0 0.224261 -0.479330 -0.027288 5 1 0 1.302544 -0.344315 -0.024690 6 1 0 -0.042000 -1.047611 0.856111 7 6 0 -1.938568 0.815419 0.241016 8 1 0 -2.468385 0.264140 -0.514737 9 6 0 -2.594641 1.329103 1.260009 10 1 0 -2.097528 1.881345 2.036608 11 1 0 -3.657847 1.220267 1.360587 12 6 0 -0.175501 -1.231232 -1.273321 13 1 0 0.115902 -0.770454 -2.202434 14 6 0 -0.838552 -2.368416 -1.289648 15 1 0 -1.146045 -2.857229 -0.383569 16 1 0 -1.098853 -2.859108 -2.208213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084353 0.000000 3 H 1.087167 1.751615 0.000000 4 C 1.553288 2.168604 2.161947 0.000000 5 H 2.159249 2.418789 2.515286 1.086706 0.000000 6 H 2.166376 2.534188 3.050422 1.083620 1.754490 7 C 1.508423 2.134551 2.136476 2.534994 3.452592 8 H 2.197681 3.070880 2.557128 2.835612 3.851009 9 C 2.501830 2.621746 3.187063 3.588004 4.431572 10 H 2.760256 2.430535 3.485488 3.901686 4.556643 11 H 3.483453 3.693226 4.097028 4.459327 5.382601 12 C 2.537042 3.458035 2.715255 1.509227 2.128455 13 H 2.867302 3.805035 2.612821 2.197215 2.516403 14 C 3.570049 4.490305 3.892114 2.508340 3.206462 15 H 3.864954 4.658689 4.434647 2.767505 3.526914 16 H 4.447392 5.429249 4.595976 3.488611 4.105931 6 7 8 9 10 6 H 0.000000 7 C 2.728771 0.000000 8 H 3.080139 1.075072 0.000000 9 C 3.511107 1.316301 2.073599 0.000000 10 H 3.767963 2.094186 3.043394 1.074801 0.000000 11 H 4.297920 2.091235 2.417818 1.073485 1.824452 12 C 2.141500 3.096837 2.840581 4.338814 4.933351 13 H 3.075134 3.564588 3.255341 4.872750 5.468161 14 C 2.642594 3.699970 3.191738 4.822473 5.541612 15 H 2.455696 3.808746 3.392452 4.724950 5.405244 16 H 3.713293 4.495108 3.807644 5.639775 6.441099 11 12 13 14 15 11 H 0.000000 12 C 5.007400 0.000000 13 H 5.558712 1.077257 0.000000 14 C 5.277388 1.316469 2.073076 0.000000 15 H 5.096784 2.092243 3.042271 1.074462 0.000000 16 H 5.993838 2.092028 2.416224 1.073451 1.825255 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.702767 0.958082 -0.262640 2 1 0 -1.362661 1.659562 0.235644 3 1 0 -0.535785 1.325797 -1.272014 4 6 0 0.659636 0.916354 0.482222 5 1 0 1.009946 1.936311 0.616014 6 1 0 0.515200 0.482624 1.464693 7 6 0 -1.352514 -0.402137 -0.317170 8 1 0 -0.772748 -1.174266 -0.789894 9 6 0 -2.537862 -0.683407 0.181314 10 1 0 -3.142843 0.061503 0.665364 11 1 0 -2.954723 -1.671073 0.125536 12 6 0 1.697131 0.135601 -0.287060 13 1 0 1.955958 0.539903 -1.251441 14 6 0 2.275856 -0.969783 0.132812 15 1 0 2.043105 -1.402651 1.088281 16 1 0 3.007667 -1.485971 -0.459050 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0080028 1.9301777 1.6595835 ********************************************************************** 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 -11.16830 -11.16781 -11.15878 Alpha occ. eigenvalues -- -11.15412 -1.09976 -1.04994 -0.97707 -0.86554 Alpha occ. eigenvalues -- -0.76629 -0.74785 -0.65285 -0.63720 -0.60048 Alpha occ. eigenvalues -- -0.59746 -0.54804 -0.52247 -0.50761 -0.47399 Alpha occ. eigenvalues -- -0.46479 -0.36991 -0.35245 Alpha virt. eigenvalues -- 0.18422 0.19629 0.29151 0.30100 0.30627 Alpha virt. eigenvalues -- 0.30956 0.33292 0.35807 0.36383 0.37592 Alpha virt. eigenvalues -- 0.38116 0.38941 0.43550 0.50526 0.52540 Alpha virt. eigenvalues -- 0.59832 0.60600 0.86678 0.87429 0.94276 Alpha virt. eigenvalues -- 0.95010 0.96971 1.01303 1.02700 1.04080 Alpha virt. eigenvalues -- 1.08677 1.10364 1.11573 1.11996 1.14073 Alpha virt. eigenvalues -- 1.17224 1.19479 1.29577 1.31552 1.34792 Alpha virt. eigenvalues -- 1.34971 1.38375 1.40007 1.40320 1.43620 Alpha virt. eigenvalues -- 1.44694 1.53743 1.59661 1.63879 1.66028 Alpha virt. eigenvalues -- 1.73923 1.77063 2.01321 2.08155 2.33009 Alpha virt. eigenvalues -- 2.48422 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.462640 0.393966 0.383744 0.248858 -0.044837 -0.041349 2 H 0.393966 0.491675 -0.023279 -0.037512 -0.002193 -0.000743 3 H 0.383744 -0.023279 0.514251 -0.048720 -0.000456 0.003158 4 C 0.248858 -0.037512 -0.048720 5.455974 0.386857 0.388730 5 H -0.044837 -0.002193 -0.000456 0.386857 0.503813 -0.021915 6 H -0.041349 -0.000743 0.003158 0.388730 -0.021915 0.489408 7 C 0.265652 -0.050614 -0.048365 -0.090468 0.004085 -0.000314 8 H -0.039533 0.002173 -0.000048 -0.001727 0.000020 0.000339 9 C -0.080365 0.001973 0.000665 0.000539 -0.000026 0.000863 10 H -0.001840 0.002396 0.000083 0.000012 -0.000001 0.000046 11 H 0.002671 0.000058 -0.000066 -0.000070 0.000001 -0.000011 12 C -0.091485 0.003526 -0.001455 0.270155 -0.048691 -0.048850 13 H 0.000038 -0.000037 0.001979 -0.040629 -0.000655 0.002209 14 C 0.000615 -0.000048 0.000181 -0.078906 0.001061 0.001849 15 H 0.000001 0.000000 0.000006 -0.001786 0.000055 0.002247 16 H -0.000071 0.000001 0.000000 0.002579 -0.000063 0.000054 7 8 9 10 11 12 1 C 0.265652 -0.039533 -0.080365 -0.001840 0.002671 -0.091485 2 H -0.050614 0.002173 0.001973 0.002396 0.000058 0.003526 3 H -0.048365 -0.000048 0.000665 0.000083 -0.000066 -0.001455 4 C -0.090468 -0.001727 0.000539 0.000012 -0.000070 0.270155 5 H 0.004085 0.000020 -0.000026 -0.000001 0.000001 -0.048691 6 H -0.000314 0.000339 0.000863 0.000046 -0.000011 -0.048850 7 C 5.290726 0.394985 0.544567 -0.054822 -0.051774 -0.000164 8 H 0.394985 0.441876 -0.038969 0.002189 -0.001941 0.004260 9 C 0.544567 -0.038969 5.195735 0.399799 0.396779 0.000198 10 H -0.054822 0.002189 0.399799 0.472545 -0.021971 -0.000001 11 H -0.051774 -0.001941 0.396779 -0.021971 0.467841 0.000001 12 C -0.000164 0.004260 0.000198 -0.000001 0.000001 5.288902 13 H 0.000154 0.000078 0.000000 0.000000 0.000000 0.397758 14 C 0.000109 0.001675 0.000054 0.000000 0.000000 0.541970 15 H 0.000067 0.000050 0.000004 0.000000 0.000000 -0.054380 16 H 0.000002 0.000035 0.000000 0.000000 0.000000 -0.051578 13 14 15 16 1 C 0.000038 0.000615 0.000001 -0.000071 2 H -0.000037 -0.000048 0.000000 0.000001 3 H 0.001979 0.000181 0.000006 0.000000 4 C -0.040629 -0.078906 -0.001786 0.002579 5 H -0.000655 0.001061 0.000055 -0.000063 6 H 0.002209 0.001849 0.002247 0.000054 7 C 0.000154 0.000109 0.000067 0.000002 8 H 0.000078 0.001675 0.000050 0.000035 9 C 0.000000 0.000054 0.000004 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.397758 0.541970 -0.054380 -0.051578 13 H 0.460400 -0.041058 0.002299 -0.002096 14 C -0.041058 5.195661 0.399409 0.395995 15 H 0.002299 0.399409 0.464953 -0.021369 16 H -0.002096 0.395995 -0.021369 0.466342 Mulliken atomic charges: 1 1 C -0.458705 2 H 0.218662 3 H 0.218323 4 C -0.453886 5 H 0.222947 6 H 0.224278 7 C -0.203826 8 H 0.234537 9 C -0.421817 10 H 0.201566 11 H 0.208481 12 C -0.210166 13 H 0.219561 14 C -0.418568 15 H 0.208445 16 H 0.210168 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.021720 4 C -0.006662 7 C 0.030711 9 C -0.011770 12 C 0.009396 14 C 0.000045 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 772.0318 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1588 Y= 0.2968 Z= -0.0514 Tot= 0.3405 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0497 YY= -37.4368 ZZ= -39.2202 XY= -0.8896 XZ= -2.1026 YZ= -0.1642 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1475 YY= 1.4654 ZZ= -0.3180 XY= -0.8896 XZ= -2.1026 YZ= -0.1642 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.7480 YYY= -0.4744 ZZZ= -0.0851 XYY= -0.1302 XXY= -4.9237 XXZ= 1.0502 XZZ= 4.0050 YZZ= 0.8159 YYZ= 0.1344 XYZ= -1.8091 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -768.8361 YYYY= -212.8843 ZZZZ= -90.0042 XXXY= -11.2196 XXXZ= -30.3016 YYYX= 2.8065 YYYZ= 1.4200 ZZZX= -2.5824 ZZZY= -2.9714 XXYY= -148.5297 XXZZ= -145.8801 YYZZ= -50.9579 XXYZ= 1.2975 YYXZ= 0.0195 ZZXY= -3.3512 N-N= 2.176648828996D+02 E-N=-9.735466090617D+02 KE= 2.312811560770D+02 1|1|UNPC-CHWS-LAP29|FOpt|RHF|3-21G|C6H10|MC608|17-Mar-2011|0||# opt hf /3-21g geom=connectivity||Gauche3 Opt||0,1|C,-0.4466608858,0.919752894 4,0.0443745294|H,-0.0085917232,1.4863559386,0.8585469983|H,-0.23455977 15,1.4544627882,-0.8781382879|C,0.224261284,-0.4793295117,-0.027288273 7|H,1.3025440427,-0.3443145441,-0.0246900037|H,-0.0420000097,-1.047610 5986,0.8561112571|C,-1.9385679799,0.8154193713,0.2410164206|H,-2.46838 49171,0.2641396975,-0.5147373128|C,-2.5946408447,1.3291028574,1.260009 0833|H,-2.0975280479,1.8813449577,2.0366077657|H,-3.657847417,1.220267 4153,1.3605873704|C,-0.1755014156,-1.2312315287,-1.2733212903|H,0.1159 021646,-0.7704536548,-2.2024338369|C,-0.8385517583,-2.3684159371,-1.28 9647775|H,-1.146044936,-2.8572290396,-0.3835688957|H,-1.0988526745,-2. 8591081756,-2.2082129987||Version=IA32W-G09RevB.01|State=1-A|HF=-231.6 926612|RMSD=4.981e-009|RMSF=7.017e-006|Dipole=0.1263184,0.016103,-0.04 16068|Quadrupole=-0.0702876,-0.9462487,1.0165363,1.6164978,-0.0064445, 0.5489492|PG=C01 [X(C6H10)]||@ LIFE IS A CONTINUAL STRUGGLE AGAINST THE TENDENCY TO PRODUCE ENTROPY. Job cpu time: 0 days 0 hours 1 minutes 21.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 17 13:51:03 2011.