Entering Link 1 = C:\G09W\l1.exe PID= 4928. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 11-Mar-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=2GB %chk=H:\3rdyearlabsmod3\Cope_Rearrangement\1_5_hexadiene_gauche2\1_5_hexadiene_g auche2_HF_3_21G_opt.chk -------------- # opt hf/3-21g -------------- 1/18=20,19=15,38=1/1,3; 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; -------------------------------------------- 1-5 hexadiene HF gauche 2 3-21G optimisation -------------------------------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 0.55305 -2.23163 4.39797 H 0.42347 -2.65 3.42171 H 1.24162 -2.67837 5.08439 C -1.14599 -0.49297 3.7771 C -2.56821 -0.55263 4.36475 H -1.1208 -1.02542 2.84933 H -0.8716 0.52769 3.61013 H -3.25511 -0.0956 3.68344 H -2.59067 -0.02997 5.29814 C -2.96949 -2.02233 4.58961 C -3.29638 -2.45297 5.83229 H -2.99019 -2.70348 3.76468 H -3.27567 -1.77182 6.65722 H -3.57519 -3.47412 5.98852 C -0.15496 -1.13593 4.76504 H -0.02538 -0.71756 5.7413 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(1,15) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.54 estimate D2E/DX2 ! ! R5 R(4,6) 1.07 estimate D2E/DX2 ! ! R6 R(4,7) 1.07 estimate D2E/DX2 ! ! R7 R(4,15) 1.54 estimate D2E/DX2 ! ! R8 R(5,8) 1.07 estimate D2E/DX2 ! ! R9 R(5,9) 1.07 estimate D2E/DX2 ! ! R10 R(5,10) 1.54 estimate D2E/DX2 ! ! R11 R(10,11) 1.3552 estimate D2E/DX2 ! ! R12 R(10,12) 1.07 estimate D2E/DX2 ! ! R13 R(11,13) 1.07 estimate D2E/DX2 ! ! R14 R(11,14) 1.07 estimate D2E/DX2 ! ! R15 R(15,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,15) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,15) 120.0 estimate D2E/DX2 ! ! A4 A(5,4,6) 109.4712 estimate D2E/DX2 ! ! A5 A(5,4,7) 109.4712 estimate D2E/DX2 ! ! A6 A(5,4,15) 109.4712 estimate D2E/DX2 ! ! A7 A(6,4,7) 109.4712 estimate D2E/DX2 ! ! A8 A(6,4,15) 109.4712 estimate D2E/DX2 ! ! A9 A(7,4,15) 109.4712 estimate D2E/DX2 ! ! A10 A(4,5,8) 109.4712 estimate D2E/DX2 ! ! A11 A(4,5,9) 109.4712 estimate D2E/DX2 ! ! A12 A(4,5,10) 109.4712 estimate D2E/DX2 ! ! A13 A(8,5,9) 109.4712 estimate D2E/DX2 ! ! A14 A(8,5,10) 109.4712 estimate D2E/DX2 ! ! A15 A(9,5,10) 109.4712 estimate D2E/DX2 ! ! A16 A(5,10,11) 120.0 estimate D2E/DX2 ! ! A17 A(5,10,12) 120.0 estimate D2E/DX2 ! ! A18 A(11,10,12) 120.0 estimate D2E/DX2 ! ! A19 A(10,11,13) 120.0 estimate D2E/DX2 ! ! A20 A(10,11,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,11,14) 120.0 estimate D2E/DX2 ! ! A22 A(1,15,4) 120.0 estimate D2E/DX2 ! ! A23 A(1,15,16) 120.0 estimate D2E/DX2 ! ! A24 A(4,15,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,15,4) 0.0002 estimate D2E/DX2 ! ! D2 D(2,1,15,16) -179.9998 estimate D2E/DX2 ! ! D3 D(3,1,15,4) 180.0 estimate D2E/DX2 ! ! D4 D(3,1,15,16) 0.0 estimate D2E/DX2 ! ! D5 D(6,4,5,8) -60.66 estimate D2E/DX2 ! ! D6 D(6,4,5,9) 179.34 estimate D2E/DX2 ! ! D7 D(6,4,5,10) 59.34 estimate D2E/DX2 ! ! D8 D(7,4,5,8) 59.34 estimate D2E/DX2 ! ! D9 D(7,4,5,9) -60.66 estimate D2E/DX2 ! ! D10 D(7,4,5,10) 179.34 estimate D2E/DX2 ! ! D11 D(15,4,5,8) 179.34 estimate D2E/DX2 ! ! D12 D(15,4,5,9) 59.34 estimate D2E/DX2 ! ! D13 D(15,4,5,10) -60.66 estimate D2E/DX2 ! ! D14 D(5,4,15,1) 118.36 estimate D2E/DX2 ! ! D15 D(5,4,15,16) -61.64 estimate D2E/DX2 ! ! D16 D(6,4,15,1) -1.64 estimate D2E/DX2 ! ! D17 D(6,4,15,16) 178.36 estimate D2E/DX2 ! ! D18 D(7,4,15,1) -121.64 estimate D2E/DX2 ! ! D19 D(7,4,15,16) 58.36 estimate D2E/DX2 ! ! D20 D(4,5,10,11) 120.82 estimate D2E/DX2 ! ! D21 D(4,5,10,12) -59.18 estimate D2E/DX2 ! ! D22 D(8,5,10,11) -119.18 estimate D2E/DX2 ! ! D23 D(8,5,10,12) 60.82 estimate D2E/DX2 ! ! D24 D(9,5,10,11) 0.82 estimate D2E/DX2 ! ! D25 D(9,5,10,12) -179.18 estimate D2E/DX2 ! ! D26 D(5,10,11,13) -0.0002 estimate D2E/DX2 ! ! D27 D(5,10,11,14) 180.0 estimate D2E/DX2 ! ! D28 D(12,10,11,13) 179.9998 estimate D2E/DX2 ! ! D29 D(12,10,11,14) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.553045 -2.231633 4.397965 2 1 0 0.423472 -2.650005 3.421709 3 1 0 1.241624 -2.678369 5.084395 4 6 0 -1.145994 -0.492966 3.777095 5 6 0 -2.568210 -0.552633 4.364753 6 1 0 -1.120804 -1.025424 2.849327 7 1 0 -0.871601 0.527685 3.610126 8 1 0 -3.255108 -0.095598 3.683438 9 1 0 -2.590667 -0.029970 5.298144 10 6 0 -2.969487 -2.022333 4.589610 11 6 0 -3.296384 -2.452966 5.832293 12 1 0 -2.990194 -2.703480 3.764680 13 1 0 -3.275674 -1.771819 6.657223 14 1 0 -3.575193 -3.474121 5.988524 15 6 0 -0.154956 -1.135933 4.765041 16 1 0 -0.025380 -0.717559 5.741295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.853294 0.000000 4 C 2.509019 2.691159 3.490808 0.000000 5 C 3.544345 3.773389 4.421705 1.540000 0.000000 6 H 2.579726 2.313368 3.648125 1.070000 2.148263 7 H 3.203770 3.436630 4.113146 1.070000 2.148263 8 H 4.424390 4.486139 5.371591 2.148263 1.070000 9 H 3.942152 4.412553 4.663278 2.148263 1.070000 10 C 3.533945 3.642820 4.290530 2.514809 1.540000 11 C 4.113926 4.437011 4.604745 3.562248 2.509019 12 H 3.630184 3.431269 4.432896 2.878819 2.272510 13 H 4.469314 4.992338 4.868429 3.803438 2.691159 14 H 4.595216 4.822554 4.965118 4.436069 3.490808 15 C 1.355200 2.105120 2.105120 1.540000 2.514809 16 H 2.105120 3.052261 2.425200 2.272510 2.896214 6 7 8 9 10 6 H 0.000000 7 H 1.747303 0.000000 8 H 2.472968 2.464744 0.000000 9 H 3.024588 2.472968 1.747303 0.000000 10 C 2.727644 3.444286 2.148263 2.148263 0.000000 11 C 3.958422 4.438680 3.190057 2.579585 1.355200 12 H 2.673642 3.866879 2.622561 3.107859 1.070000 13 H 4.438541 4.511329 3.413728 2.313087 2.105120 14 H 4.677040 5.383367 4.102474 3.648026 2.105120 15 C 2.148263 2.148263 3.444286 2.727644 2.956022 16 H 3.107767 2.609330 3.879788 2.692556 3.420026 11 12 13 14 15 11 C 0.000000 12 H 2.105120 0.000000 13 H 1.070000 3.052261 0.000000 14 H 1.070000 2.425200 1.853294 0.000000 15 C 3.569618 3.390649 3.704536 4.319960 0.000000 16 H 3.703969 4.079340 3.537626 4.501214 1.070000 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.029865 -1.035530 -0.233359 2 1 0 2.106034 -0.891589 -1.290893 3 1 0 2.460671 -1.903277 0.220867 4 6 0 0.767726 1.130111 -0.122988 5 6 0 -0.754227 1.130545 0.112084 6 1 0 0.966232 1.118122 -1.174345 7 1 0 1.195876 2.009545 0.310813 8 1 0 -1.183500 2.004163 -0.332231 9 1 0 -0.952725 1.130913 1.163511 10 6 0 -1.372658 -0.126907 -0.526630 11 6 0 -2.056583 -1.010136 0.240652 12 1 0 -1.262354 -0.303238 -1.576221 13 1 0 -2.166885 -0.833806 1.290243 14 1 0 -2.486272 -1.883820 -0.203130 15 6 0 1.387764 -0.118796 0.530758 16 1 0 1.311598 -0.262736 1.588292 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2906918 2.4152179 1.9062402 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.6871154408 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.682475655 A.U. after 11 cycles Convg = 0.8475D-08 -V/T = 2.0025 ********************************************************************** 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 -- -11.17504 -11.17453 -11.16598 -11.16584 -11.15650 Alpha occ. eigenvalues -- -11.15623 -1.09455 -1.03395 -0.97012 -0.85702 Alpha occ. eigenvalues -- -0.75972 -0.75932 -0.64697 -0.63121 -0.60106 Alpha occ. eigenvalues -- -0.58776 -0.55237 -0.52796 -0.49679 -0.48287 Alpha occ. eigenvalues -- -0.46256 -0.35437 -0.34382 Alpha virt. eigenvalues -- 0.18629 0.18751 0.28504 0.28920 0.30731 Alpha virt. eigenvalues -- 0.32380 0.33377 0.36125 0.36734 0.37703 Alpha virt. eigenvalues -- 0.38592 0.38772 0.43795 0.48590 0.51049 Alpha virt. eigenvalues -- 0.57086 0.59787 0.85101 0.91582 0.94544 Alpha virt. eigenvalues -- 0.94951 0.95186 1.01374 1.03013 1.03241 Alpha virt. eigenvalues -- 1.09281 1.09459 1.09794 1.10199 1.15235 Alpha virt. eigenvalues -- 1.18963 1.22434 1.28906 1.31165 1.35029 Alpha virt. eigenvalues -- 1.35704 1.38745 1.39071 1.40501 1.45552 Alpha virt. eigenvalues -- 1.45687 1.49337 1.59497 1.62619 1.66350 Alpha virt. eigenvalues -- 1.73538 1.78681 1.96157 2.22889 2.23584 Alpha virt. eigenvalues -- 2.48209 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.205320 0.399953 0.393867 -0.084127 0.001109 0.001077 2 H 0.399953 0.466865 -0.019094 -0.002143 0.000016 0.002250 3 H 0.393867 -0.019094 0.466579 0.002684 -0.000082 0.000094 4 C -0.084127 -0.002143 0.002684 5.457868 0.232036 0.393904 5 C 0.001109 0.000016 -0.000082 0.232036 5.458484 -0.043707 6 H 0.001077 0.002250 0.000094 0.393904 -0.043707 0.492630 7 H 0.001224 0.000090 -0.000061 0.387276 -0.044967 -0.021910 8 H -0.000065 0.000000 0.000001 -0.044957 0.386923 -0.001338 9 H 0.000084 0.000004 0.000001 -0.043532 0.393694 0.003083 10 C 0.000760 0.000083 0.000018 -0.096606 0.283630 -0.001556 11 C -0.000235 0.000000 0.000013 0.001250 -0.083787 0.000074 12 H 0.000099 0.000077 0.000001 -0.000281 -0.032227 0.001466 13 H 0.000000 0.000000 0.000000 0.000018 -0.002132 0.000004 14 H 0.000014 0.000000 0.000000 -0.000082 0.002692 0.000001 15 C 0.537574 -0.053844 -0.051245 0.284052 -0.097259 -0.047103 16 H -0.038213 0.001996 -0.001268 -0.032054 -0.000151 0.001722 7 8 9 10 11 12 1 C 0.001224 -0.000065 0.000084 0.000760 -0.000235 0.000099 2 H 0.000090 0.000000 0.000004 0.000083 0.000000 0.000077 3 H -0.000061 0.000001 0.000001 0.000018 0.000013 0.000001 4 C 0.387276 -0.044957 -0.043532 -0.096606 0.001250 -0.000281 5 C -0.044967 0.386923 0.393694 0.283630 -0.083787 -0.032227 6 H -0.021910 -0.001338 0.003083 -0.001556 0.000074 0.001466 7 H 0.498300 -0.001239 -0.001324 0.004133 -0.000066 -0.000020 8 H -0.001239 0.498566 -0.021903 -0.046184 0.001055 -0.000012 9 H -0.001324 -0.021903 0.492521 -0.047088 0.001091 0.001728 10 C 0.004133 -0.046184 -0.047088 5.278505 0.538375 0.397263 11 C -0.000066 0.001055 0.001091 0.538375 5.205231 -0.038163 12 H -0.000020 -0.000012 0.001728 0.397263 -0.038163 0.448480 13 H 0.000000 0.000097 0.002249 -0.053820 0.399966 0.001998 14 H 0.000001 -0.000061 0.000094 -0.051303 0.393878 -0.001268 15 C -0.045915 0.004147 -0.001469 -0.003261 0.000596 0.000149 16 H -0.000131 -0.000023 0.001392 0.000126 0.000061 0.000015 13 14 15 16 1 C 0.000000 0.000014 0.537574 -0.038213 2 H 0.000000 0.000000 -0.053844 0.001996 3 H 0.000000 0.000000 -0.051245 -0.001268 4 C 0.000018 -0.000082 0.284052 -0.032054 5 C -0.002132 0.002692 -0.097259 -0.000151 6 H 0.000004 0.000001 -0.047103 0.001722 7 H 0.000000 0.000001 -0.045915 -0.000131 8 H 0.000097 -0.000061 0.004147 -0.000023 9 H 0.002249 0.000094 -0.001469 0.001392 10 C -0.053820 -0.051303 -0.003261 0.000126 11 C 0.399966 0.393878 0.000596 0.000061 12 H 0.001998 -0.001268 0.000149 0.000015 13 H 0.466762 -0.019107 0.000068 0.000052 14 H -0.019107 0.466836 0.000015 0.000001 15 C 0.000068 0.000015 5.280013 0.397348 16 H 0.000052 0.000001 0.397348 0.448175 Mulliken atomic charges: 1 1 C -0.418441 2 H 0.203746 3 H 0.208491 4 C -0.455306 5 C -0.454272 6 H 0.219307 7 H 0.224608 8 H 0.224994 9 H 0.219373 10 C -0.203076 11 C -0.419338 12 H 0.220695 13 H 0.203847 14 H 0.208288 15 C -0.203866 16 H 0.220951 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.006204 4 C -0.011391 5 C -0.009905 10 C 0.017619 11 C -0.007204 15 C 0.017086 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 702.1166 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0079 Y= 0.3991 Z= 0.0013 Tot= 0.3992 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.5827 YY= -38.2828 ZZ= -35.9089 XY= 0.0015 XZ= -0.5196 YZ= 0.0854 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.6579 YY= 0.6420 ZZ= 3.0159 XY= 0.0015 XZ= -0.5196 YZ= 0.0854 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.2802 YYY= 0.8374 ZZZ= 0.0407 XYY= 0.0772 XXY= -6.1951 XXZ= 0.4073 XZZ= 0.1093 YZZ= -0.7233 YYZ= -0.0876 XYZ= -0.5704 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -651.5500 YYYY= -264.6389 ZZZZ= -95.8844 XXXY= 0.4504 XXXZ= -7.3076 YYYX= -0.1232 YYYZ= 0.0795 ZZZX= -2.5498 ZZZY= 0.2833 XXYY= -129.8044 XXZZ= -110.8596 YYZZ= -63.0025 XXYZ= -0.0186 YYXZ= 4.2134 ZZXY= -0.1086 N-N= 2.196871154408D+02 E-N=-9.775388291985D+02 KE= 2.311127604674D+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 -0.024190708 0.044557273 0.021334571 2 1 0.003111248 -0.004050744 -0.000617136 3 1 0.002250630 -0.004856753 -0.002161277 4 6 0.007411550 -0.005849141 0.029184918 5 6 0.002843125 -0.029272800 -0.008940205 6 1 0.002369235 -0.003341014 -0.008494054 7 1 0.003000347 0.010720203 -0.004060419 8 1 -0.007851108 0.006596628 -0.006014234 9 1 -0.002790524 0.004558672 0.007773912 10 6 -0.013963246 0.007694519 0.057226627 11 6 0.010849754 0.010404275 -0.052905592 12 1 0.001644598 0.001558540 -0.004832588 13 1 -0.001341356 -0.002425566 0.004328985 14 1 -0.000904976 -0.001093805 0.005584034 15 6 0.020683616 -0.039194821 -0.039091569 16 1 -0.003122187 0.003994534 0.001684026 ------------------------------------------------------------------- Cartesian Forces: Max 0.057226627 RMS 0.018024203 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.043686381 RMS 0.009521564 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 DSYEVD returned Info= 128 IAlg= 4 N= 42 NDim= 42 NE2= 6354249 trying DSYEV. 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=-1.65965830D-02 EMin= 2.36824156D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.10689854 RMS(Int)= 0.00225313 Iteration 2 RMS(Cart)= 0.00499655 RMS(Int)= 0.00020671 Iteration 3 RMS(Cart)= 0.00001111 RMS(Int)= 0.00020658 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020658 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00177 0.00000 0.00455 0.00455 2.02656 R2 2.02201 0.00209 0.00000 0.00537 0.00537 2.02738 R3 2.56096 -0.04369 0.00000 -0.07859 -0.07859 2.48237 R4 2.91018 0.01156 0.00000 0.03830 0.03830 2.94847 R5 2.02201 0.00908 0.00000 0.02336 0.02336 2.04536 R6 2.02201 0.01163 0.00000 0.02990 0.02990 2.05191 R7 2.91018 -0.01310 0.00000 -0.04340 -0.04340 2.86678 R8 2.02201 0.01169 0.00000 0.03005 0.03005 2.05206 R9 2.02201 0.00907 0.00000 0.02331 0.02331 2.04532 R10 2.91018 -0.01306 0.00000 -0.04328 -0.04328 2.86690 R11 2.56096 -0.04369 0.00000 -0.07859 -0.07859 2.48237 R12 2.02201 0.00270 0.00000 0.00695 0.00695 2.02895 R13 2.02201 0.00177 0.00000 0.00454 0.00454 2.02655 R14 2.02201 0.00210 0.00000 0.00539 0.00539 2.02739 R15 2.02201 0.00272 0.00000 0.00699 0.00699 2.02900 A1 2.09440 -0.00687 0.00000 -0.03890 -0.03890 2.05549 A2 2.09440 0.00290 0.00000 0.01640 0.01640 2.11079 A3 2.09440 0.00397 0.00000 0.02249 0.02249 2.11688 A4 1.91063 -0.00102 0.00000 0.00839 0.00812 1.91875 A5 1.91063 -0.00364 0.00000 -0.01581 -0.01573 1.89491 A6 1.91063 0.01189 0.00000 0.05756 0.05726 1.96789 A7 1.91063 0.00024 0.00000 -0.02307 -0.02332 1.88731 A8 1.91063 -0.00428 0.00000 -0.01420 -0.01507 1.89556 A9 1.91063 -0.00320 0.00000 -0.01287 -0.01291 1.89773 A10 1.91063 -0.00367 0.00000 -0.01568 -0.01560 1.89504 A11 1.91063 -0.00109 0.00000 0.00806 0.00779 1.91842 A12 1.91063 0.01212 0.00000 0.05855 0.05825 1.96888 A13 1.91063 0.00029 0.00000 -0.02295 -0.02321 1.88742 A14 1.91063 -0.00329 0.00000 -0.01326 -0.01332 1.89732 A15 1.91063 -0.00437 0.00000 -0.01472 -0.01559 1.89504 A16 2.09440 0.01569 0.00000 0.06632 0.06632 2.16072 A17 2.09440 -0.01248 0.00000 -0.05942 -0.05942 2.03497 A18 2.09440 -0.00321 0.00000 -0.00690 -0.00690 2.08749 A19 2.09440 0.00290 0.00000 0.01640 0.01639 2.11079 A20 2.09440 0.00397 0.00000 0.02246 0.02246 2.11685 A21 2.09440 -0.00686 0.00000 -0.03887 -0.03887 2.05552 A22 2.09440 0.01566 0.00000 0.06620 0.06620 2.16059 A23 2.09440 -0.00321 0.00000 -0.00694 -0.00694 2.08745 A24 2.09440 -0.01245 0.00000 -0.05926 -0.05926 2.03514 D1 0.00000 0.00009 0.00000 0.00213 0.00213 0.00214 D2 -3.14159 0.00009 0.00000 0.00198 0.00198 -3.13961 D3 3.14159 0.00041 0.00000 0.00938 0.00938 -3.13222 D4 0.00000 0.00040 0.00000 0.00923 0.00923 0.00923 D5 -1.05872 -0.00021 0.00000 -0.01152 -0.01129 -1.07000 D6 3.13007 0.00235 0.00000 0.02125 0.02171 -3.13140 D7 1.03568 0.00094 0.00000 -0.00152 -0.00153 1.03415 D8 1.03568 -0.00277 0.00000 -0.04432 -0.04430 0.99138 D9 -1.05872 -0.00021 0.00000 -0.01155 -0.01130 -1.07002 D10 3.13007 -0.00162 0.00000 -0.03431 -0.03454 3.09553 D11 3.13007 -0.00163 0.00000 -0.03452 -0.03475 3.09533 D12 1.03568 0.00093 0.00000 -0.00174 -0.00175 1.03393 D13 -1.05872 -0.00048 0.00000 -0.02451 -0.02499 -1.08370 D14 2.06577 0.00131 0.00000 0.03387 0.03381 2.09959 D15 -1.07582 0.00131 0.00000 0.03402 0.03396 -1.04186 D16 -0.02862 -0.00211 0.00000 -0.00295 -0.00276 -0.03139 D17 3.11297 -0.00210 0.00000 -0.00280 -0.00262 3.11035 D18 -2.12302 0.00218 0.00000 0.04188 0.04175 -2.08127 D19 1.01857 0.00218 0.00000 0.04203 0.04190 1.06047 D20 2.10871 0.00123 0.00000 0.02969 0.02961 2.13832 D21 -1.03289 0.00117 0.00000 0.02767 0.02762 -1.00527 D22 -2.08008 0.00215 0.00000 0.03822 0.03807 -2.04201 D23 1.06151 0.00209 0.00000 0.03620 0.03607 1.09758 D24 0.01431 -0.00219 0.00000 -0.00702 -0.00684 0.00747 D25 -3.12728 -0.00225 0.00000 -0.00905 -0.00884 -3.13612 D26 0.00000 -0.00005 0.00000 -0.00149 -0.00151 -0.00151 D27 -3.14159 0.00027 0.00000 0.00588 0.00587 -3.13573 D28 3.14159 0.00001 0.00000 0.00053 0.00055 -3.14105 D29 0.00000 0.00033 0.00000 0.00790 0.00792 0.00792 Item Value Threshold Converged? Maximum Force 0.043686 0.000450 NO RMS Force 0.009522 0.000300 NO Maximum Displacement 0.353239 0.001800 NO RMS Displacement 0.104316 0.001200 NO Predicted change in Energy=-8.854309D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.672398 -2.176077 4.369205 2 1 0 0.574919 -2.643785 3.409097 3 1 0 1.397800 -2.578118 5.049755 4 6 0 -1.128710 -0.544422 3.788308 5 6 0 -2.561604 -0.590015 4.404070 6 1 0 -1.115200 -1.075468 2.845276 7 1 0 -0.867636 0.491923 3.596362 8 1 0 -3.247809 -0.099496 3.720184 9 1 0 -2.577203 -0.050164 5.342031 10 6 0 -3.050263 -2.004628 4.652405 11 6 0 -3.428068 -2.451348 5.828536 12 1 0 -3.081621 -2.658667 3.801504 13 1 0 -3.405904 -1.816531 6.692578 14 1 0 -3.762119 -3.462423 5.959483 15 6 0 -0.078701 -1.150474 4.700216 16 1 0 0.038211 -0.697432 5.666611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072409 0.000000 3 H 1.072843 1.836628 0.000000 4 C 2.498746 2.730106 3.480003 0.000000 5 C 3.602163 3.878881 4.477314 1.560266 0.000000 6 H 2.594072 2.373609 3.665086 1.082360 2.181190 7 H 3.176038 3.456689 4.082855 1.085823 2.166221 8 H 4.483463 4.602546 5.430746 2.166375 1.085903 9 H 4.003225 4.516523 4.719813 2.180936 1.082337 10 C 3.737353 3.885394 4.502449 2.563442 1.517099 11 C 4.361106 4.681306 4.889946 3.617451 2.498885 12 H 3.827249 3.677566 4.650788 2.878206 2.216489 13 H 4.707429 5.226141 5.133659 3.903672 2.730284 14 H 4.883504 5.097503 5.313602 4.490387 3.480125 15 C 1.313613 2.079467 2.083362 1.517035 2.562543 16 H 2.066845 3.028649 2.401245 2.216560 2.892159 6 7 8 9 10 6 H 0.000000 7 H 1.755600 0.000000 8 H 2.503199 2.455673 0.000000 9 H 3.069607 2.502767 1.755714 0.000000 10 C 2.805980 3.480210 2.130162 2.125865 0.000000 11 C 4.017742 4.494582 3.163677 2.593520 1.313613 12 H 2.699574 3.856168 2.565850 3.071148 1.073676 13 H 4.538527 4.621506 3.436325 2.372925 2.079463 14 H 4.733077 5.440517 4.072868 3.664531 2.083352 15 C 2.126208 2.130348 3.479693 2.804483 3.092256 16 H 3.071352 2.553635 3.865750 2.713798 3.503719 11 12 13 14 15 11 C 0.000000 12 H 2.066849 0.000000 13 H 1.072405 3.028640 0.000000 14 H 1.072851 2.401245 1.836648 0.000000 15 C 3.766118 3.478485 3.934897 4.527519 0.000000 16 H 3.888127 4.130183 3.763896 4.708870 1.073702 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.160210 -0.995627 -0.207462 2 1 0 2.258276 -0.907938 -1.271771 3 1 0 2.633871 -1.830892 0.271048 4 6 0 0.773881 1.082043 -0.135978 5 6 0 -0.764162 1.080945 0.126417 6 1 0 0.966566 1.082163 -1.201048 7 1 0 1.195657 1.990244 0.283889 8 1 0 -1.188949 1.983555 -0.302577 9 1 0 -0.956513 1.091194 1.191476 10 6 0 -1.463276 -0.121451 -0.479448 11 6 0 -2.180426 -0.975977 0.214138 12 1 0 -1.351779 -0.259169 -1.538402 13 1 0 -2.306380 -0.858690 1.272643 14 1 0 -2.653558 -1.816570 -0.255496 15 6 0 1.475460 -0.112267 0.482735 16 1 0 1.392692 -0.219895 1.547818 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6953514 2.1928155 1.7880168 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.5193296998 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.690968605 A.U. after 11 cycles Convg = 0.5531D-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 0.000262008 0.000405554 0.001693620 2 1 0.001807147 -0.002660923 -0.000481162 3 1 0.001112292 -0.001346006 -0.001739153 4 6 0.000912792 -0.001669558 0.007095750 5 6 0.001612633 -0.006831233 -0.002099616 6 1 -0.001941738 0.000616897 -0.002051752 7 1 -0.001314142 0.000533501 -0.001282005 8 1 0.000691156 0.001759603 -0.000114376 9 1 0.000913577 0.002759907 0.000123109 10 6 0.003638309 0.005364706 -0.001083578 11 6 0.000125651 -0.001336111 -0.001160500 12 1 0.000932692 -0.000009276 -0.002561004 13 1 -0.000762124 -0.001415557 0.002835839 14 1 -0.000916733 0.000438593 0.002235297 15 6 -0.005606125 0.001696192 -0.002995891 16 1 -0.001467393 0.001693711 0.001585421 ------------------------------------------------------------------- Cartesian Forces: Max 0.007095750 RMS 0.002383572 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006467682 RMS 0.002014746 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= -8.49D-03 DEPred=-8.85D-03 R= 9.59D-01 SS= 1.41D+00 RLast= 2.58D-01 DXNew= 5.0454D-01 7.7455D-01 Trust test= 9.59D-01 RLast= 2.58D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00240 0.01248 0.01248 Eigenvalues --- 0.02681 0.02681 0.02682 0.02687 0.03956 Eigenvalues --- 0.03962 0.05294 0.05300 0.09230 0.09352 Eigenvalues --- 0.12768 0.12805 0.14682 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16017 0.20689 0.22000 Eigenvalues --- 0.22003 0.23285 0.27709 0.28519 0.29634 Eigenvalues --- 0.36696 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37473 Eigenvalues --- 0.53930 0.60528 RFO step: Lambda=-1.38405703D-03 EMin= 2.36816984D-03 Quartic linear search produced a step of 0.01443. Iteration 1 RMS(Cart)= 0.03542485 RMS(Int)= 0.00049383 Iteration 2 RMS(Cart)= 0.00074114 RMS(Int)= 0.00006151 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00006151 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02656 0.00143 0.00007 0.00412 0.00418 2.03074 R2 2.02738 0.00015 0.00008 0.00071 0.00078 2.02816 R3 2.48237 0.00476 -0.00113 0.00464 0.00350 2.48587 R4 2.94847 -0.00647 0.00055 -0.02080 -0.02025 2.92823 R5 2.04536 0.00146 0.00034 0.00523 0.00557 2.05093 R6 2.05191 0.00042 0.00043 0.00276 0.00319 2.05510 R7 2.86678 -0.00377 -0.00063 -0.01568 -0.01631 2.85047 R8 2.05206 0.00043 0.00043 0.00280 0.00323 2.05529 R9 2.04532 0.00147 0.00034 0.00525 0.00559 2.05091 R10 2.86690 -0.00377 -0.00062 -0.01565 -0.01627 2.85063 R11 2.48237 0.00473 -0.00113 0.00458 0.00345 2.48582 R12 2.02895 0.00201 0.00010 0.00582 0.00592 2.03488 R13 2.02655 0.00143 0.00007 0.00413 0.00419 2.03074 R14 2.02739 0.00014 0.00008 0.00069 0.00076 2.02816 R15 2.02900 0.00198 0.00010 0.00575 0.00585 2.03486 A1 2.05549 -0.00358 -0.00056 -0.02454 -0.02512 2.03037 A2 2.11079 0.00232 0.00024 0.01544 0.01566 2.12645 A3 2.11688 0.00127 0.00032 0.00917 0.00948 2.12636 A4 1.91875 -0.00040 0.00012 -0.00774 -0.00760 1.91115 A5 1.89491 0.00003 -0.00023 -0.00933 -0.00955 1.88535 A6 1.96789 -0.00337 0.00083 -0.01105 -0.01018 1.95771 A7 1.88731 -0.00084 -0.00034 -0.00868 -0.00928 1.87804 A8 1.89556 0.00277 -0.00022 0.02375 0.02348 1.91904 A9 1.89773 0.00189 -0.00019 0.01312 0.01284 1.91056 A10 1.89504 0.00005 -0.00023 -0.00940 -0.00962 1.88542 A11 1.91842 -0.00038 0.00011 -0.00739 -0.00726 1.91117 A12 1.96888 -0.00340 0.00084 -0.01113 -0.01025 1.95864 A13 1.88742 -0.00086 -0.00033 -0.00889 -0.00948 1.87794 A14 1.89732 0.00188 -0.00019 0.01277 0.01248 1.90980 A15 1.89504 0.00280 -0.00022 0.02410 0.02382 1.91886 A16 2.16072 0.00326 0.00096 0.01846 0.01941 2.18013 A17 2.03497 -0.00346 -0.00086 -0.02209 -0.02295 2.01202 A18 2.08749 0.00020 -0.00010 0.00363 0.00352 2.09102 A19 2.11079 0.00233 0.00024 0.01552 0.01574 2.12653 A20 2.11685 0.00126 0.00032 0.00909 0.00940 2.12625 A21 2.05552 -0.00359 -0.00056 -0.02455 -0.02512 2.03040 A22 2.16059 0.00328 0.00095 0.01855 0.01950 2.18009 A23 2.08745 0.00021 -0.00010 0.00370 0.00360 2.09105 A24 2.03514 -0.00348 -0.00085 -0.02224 -0.02310 2.01204 D1 0.00214 -0.00022 0.00003 -0.00890 -0.00889 -0.00675 D2 -3.13961 -0.00017 0.00003 -0.00504 -0.00499 3.13858 D3 -3.13222 -0.00053 0.00014 -0.01956 -0.01943 3.13153 D4 0.00923 -0.00047 0.00013 -0.01569 -0.01554 -0.00632 D5 -1.07000 0.00016 -0.00016 -0.01835 -0.01852 -1.08852 D6 -3.13140 0.00138 0.00031 0.00219 0.00246 -3.12894 D7 1.03415 0.00039 -0.00002 -0.01583 -0.01586 1.01829 D8 0.99138 -0.00107 -0.00064 -0.03880 -0.03942 0.95196 D9 -1.07002 0.00016 -0.00016 -0.01826 -0.01843 -1.08845 D10 3.09553 -0.00084 -0.00050 -0.03628 -0.03676 3.05878 D11 3.09533 -0.00081 -0.00050 -0.03573 -0.03621 3.05912 D12 1.03393 0.00041 -0.00003 -0.01519 -0.01523 1.01870 D13 -1.08370 -0.00058 -0.00036 -0.03321 -0.03355 -1.11725 D14 2.09959 0.00017 0.00049 0.04016 0.04064 2.14022 D15 -1.04186 0.00012 0.00049 0.03640 0.03690 -1.00496 D16 -0.03139 0.00095 -0.00004 0.04050 0.04055 0.00916 D17 3.11035 0.00090 -0.00004 0.03674 0.03681 -3.13602 D18 -2.08127 -0.00064 0.00060 0.03034 0.03082 -2.05044 D19 1.06047 -0.00069 0.00060 0.02658 0.02709 1.08756 D20 2.13832 0.00011 0.00043 0.02008 0.02050 2.15882 D21 -1.00527 0.00005 0.00040 0.01541 0.01583 -0.98944 D22 -2.04201 -0.00071 0.00055 0.00989 0.01033 -2.03169 D23 1.09758 -0.00078 0.00052 0.00522 0.00566 1.10324 D24 0.00747 0.00086 -0.00010 0.01977 0.01976 0.02723 D25 -3.13612 0.00080 -0.00013 0.01511 0.01509 -3.12103 D26 -0.00151 -0.00023 -0.00002 -0.00948 -0.00952 -0.01103 D27 -3.13573 -0.00052 0.00008 -0.01976 -0.01969 3.12777 D28 -3.14105 -0.00016 0.00001 -0.00465 -0.00463 3.13751 D29 0.00792 -0.00046 0.00011 -0.01493 -0.01480 -0.00688 Item Value Threshold Converged? Maximum Force 0.006468 0.000450 NO RMS Force 0.002015 0.000300 NO Maximum Displacement 0.087384 0.001800 NO RMS Displacement 0.035484 0.001200 NO Predicted change in Energy=-7.124887D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.685855 -2.171431 4.379316 2 1 0 0.621161 -2.666387 3.427662 3 1 0 1.422207 -2.548593 5.062997 4 6 0 -1.139088 -0.563575 3.778270 5 6 0 -2.549839 -0.583918 4.418954 6 1 0 -1.160782 -1.103589 2.837101 7 1 0 -0.884314 0.470541 3.558317 8 1 0 -3.232124 -0.068297 3.746998 9 1 0 -2.531171 -0.033001 5.353836 10 6 0 -3.047285 -1.987679 4.658823 11 6 0 -3.432407 -2.461100 5.824126 12 1 0 -3.081470 -2.618702 3.786951 13 1 0 -3.408401 -1.861533 6.715619 14 1 0 -3.790259 -3.466713 5.936192 15 6 0 -0.092217 -1.156654 4.687996 16 1 0 -0.001376 -0.686494 5.652462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074622 0.000000 3 H 1.073259 1.824793 0.000000 4 C 2.505369 2.764637 3.485835 0.000000 5 C 3.604370 3.921043 4.477933 1.549551 0.000000 6 H 2.632258 2.442626 3.703306 1.085305 2.168363 7 H 3.181114 3.481931 4.086474 1.087513 2.150942 8 H 4.491498 4.658310 5.435670 2.151065 1.087613 9 H 3.983946 4.536746 4.694889 2.168366 1.085294 10 C 3.748096 3.928600 4.522647 2.538634 1.508488 11 C 4.373953 4.713448 4.914697 3.611847 2.505444 12 H 3.839751 3.720328 4.681486 2.827804 2.195998 13 H 4.724117 5.262682 5.151503 3.932238 2.764797 14 H 4.912964 5.137496 5.364253 4.484813 3.485852 15 C 1.315466 2.092043 2.090837 1.508404 2.537778 16 H 2.073216 3.042575 2.416913 2.195926 2.833148 6 7 8 9 10 6 H 0.000000 7 H 1.753418 0.000000 8 H 2.488012 2.416228 0.000000 9 H 3.059098 2.487887 1.753428 0.000000 10 C 2.767523 3.454331 2.132983 2.137799 0.000000 11 C 3.990669 4.496797 3.174914 2.632312 1.315438 12 H 2.624276 3.797787 2.555163 3.073078 1.076810 13 H 4.546337 4.666706 3.472676 2.442850 2.092063 14 H 4.701369 5.440659 4.080847 3.703353 2.090747 15 C 2.137864 2.133391 3.453840 2.766665 3.069835 16 H 3.073182 2.550246 3.801406 2.629846 3.458029 11 12 13 14 15 11 C 0.000000 12 H 2.073181 0.000000 13 H 1.074624 3.042579 0.000000 14 H 1.073254 2.416763 1.824808 0.000000 15 C 3.761548 3.447478 3.950340 4.535403 0.000000 16 H 3.866609 4.086629 3.757505 4.708052 1.076799 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.173435 -0.994161 -0.194048 2 1 0 2.299447 -0.937060 -1.259727 3 1 0 2.660269 -1.813374 0.299680 4 6 0 0.762846 1.075919 -0.150676 5 6 0 -0.757940 1.075271 0.146503 6 1 0 0.922216 1.079966 -1.224208 7 1 0 1.183134 1.996434 0.247688 8 1 0 -1.179964 1.993213 -0.256210 9 1 0 -0.917337 1.084168 1.219991 10 6 0 -1.458780 -0.110846 -0.467896 11 6 0 -2.182993 -0.984808 0.196998 12 1 0 -1.339735 -0.214248 -1.533099 13 1 0 -2.320483 -0.915096 1.260507 14 1 0 -2.671093 -1.805269 -0.293388 15 6 0 1.464460 -0.106672 0.469404 16 1 0 1.357373 -0.196948 1.537056 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7227585 2.1947340 1.7880619 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7882700424 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.691640268 A.U. after 11 cycles Convg = 0.1744D-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 0.000475583 0.000200151 -0.000102668 2 1 0.000036968 -0.000017575 0.000057358 3 1 -0.000237747 -0.000305720 0.000121492 4 6 0.000198222 -0.000115901 -0.000230660 5 6 -0.000178096 0.000079482 0.000267972 6 1 0.000090242 0.000291200 0.000129357 7 1 0.000684317 -0.000665880 -0.000186316 8 1 -0.000344378 -0.000401669 0.000790064 9 1 -0.000195125 -0.000000898 -0.000290345 10 6 -0.000270173 0.000748366 -0.000598332 11 6 -0.000424831 -0.000066588 0.000033691 12 1 -0.000015687 -0.000158385 0.000106541 13 1 -0.000067156 -0.000051011 -0.000020518 14 1 0.000399373 -0.000153196 0.000155115 15 6 -0.000217967 0.000793966 -0.000327978 16 1 0.000066454 -0.000176345 0.000095227 ------------------------------------------------------------------- Cartesian Forces: Max 0.000793966 RMS 0.000322853 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001181600 RMS 0.000292468 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -6.72D-04 DEPred=-7.12D-04 R= 9.43D-01 SS= 1.41D+00 RLast= 1.55D-01 DXNew= 8.4853D-01 4.6599D-01 Trust test= 9.43D-01 RLast= 1.55D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00237 0.00239 0.01263 0.01269 Eigenvalues --- 0.02678 0.02681 0.02681 0.02779 0.03987 Eigenvalues --- 0.03998 0.05280 0.05351 0.09101 0.09861 Eigenvalues --- 0.12393 0.12717 0.14657 0.16000 0.16000 Eigenvalues --- 0.16000 0.16013 0.16052 0.20216 0.21971 Eigenvalues --- 0.22000 0.23159 0.27578 0.28519 0.30470 Eigenvalues --- 0.36909 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37241 0.37460 Eigenvalues --- 0.53930 0.60361 RFO step: Lambda=-6.98981600D-05 EMin= 2.36283506D-03 Quartic linear search produced a step of -0.03367. Iteration 1 RMS(Cart)= 0.01238965 RMS(Int)= 0.00008757 Iteration 2 RMS(Cart)= 0.00011589 RMS(Int)= 0.00000844 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000844 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03074 -0.00004 -0.00014 0.00018 0.00004 2.03078 R2 2.02816 0.00002 -0.00003 0.00008 0.00006 2.02822 R3 2.48587 0.00024 -0.00012 0.00117 0.00105 2.48693 R4 2.92823 0.00118 0.00068 0.00222 0.00290 2.93113 R5 2.05093 -0.00026 -0.00019 -0.00039 -0.00057 2.05035 R6 2.05510 -0.00044 -0.00011 -0.00107 -0.00117 2.05393 R7 2.85047 -0.00020 0.00055 -0.00168 -0.00113 2.84934 R8 2.05529 -0.00046 -0.00011 -0.00113 -0.00124 2.05405 R9 2.05091 -0.00025 -0.00019 -0.00037 -0.00056 2.05035 R10 2.85063 -0.00022 0.00055 -0.00175 -0.00120 2.84943 R11 2.48582 0.00027 -0.00012 0.00123 0.00111 2.48693 R12 2.03488 0.00001 -0.00020 0.00043 0.00023 2.03511 R13 2.03074 -0.00005 -0.00014 0.00017 0.00003 2.03078 R14 2.02816 0.00003 -0.00003 0.00009 0.00007 2.02823 R15 2.03486 0.00001 -0.00020 0.00044 0.00025 2.03510 A1 2.03037 -0.00008 0.00085 -0.00217 -0.00134 2.02903 A2 2.12645 0.00003 -0.00053 0.00129 0.00074 2.12719 A3 2.12636 0.00005 -0.00032 0.00091 0.00058 2.12693 A4 1.91115 0.00007 0.00026 0.00057 0.00083 1.91198 A5 1.88535 0.00076 0.00032 0.00568 0.00600 1.89135 A6 1.95771 -0.00030 0.00034 -0.00200 -0.00166 1.95606 A7 1.87804 -0.00025 0.00031 -0.00325 -0.00294 1.87510 A8 1.91904 0.00018 -0.00079 0.00238 0.00159 1.92063 A9 1.91056 -0.00045 -0.00043 -0.00342 -0.00385 1.90671 A10 1.88542 0.00077 0.00032 0.00567 0.00600 1.89142 A11 1.91117 0.00009 0.00024 0.00060 0.00084 1.91201 A12 1.95864 -0.00037 0.00034 -0.00232 -0.00198 1.95666 A13 1.87794 -0.00026 0.00032 -0.00328 -0.00296 1.87498 A14 1.90980 -0.00041 -0.00042 -0.00318 -0.00360 1.90620 A15 1.91886 0.00020 -0.00080 0.00248 0.00168 1.92053 A16 2.18013 0.00016 -0.00065 0.00181 0.00114 2.18126 A17 2.01202 0.00011 0.00077 -0.00060 0.00015 2.01217 A18 2.09102 -0.00027 -0.00012 -0.00114 -0.00129 2.08973 A19 2.12653 0.00002 -0.00053 0.00125 0.00070 2.12723 A20 2.12625 0.00006 -0.00032 0.00097 0.00064 2.12689 A21 2.03040 -0.00008 0.00085 -0.00220 -0.00137 2.02903 A22 2.18009 0.00016 -0.00066 0.00181 0.00114 2.18123 A23 2.09105 -0.00027 -0.00012 -0.00116 -0.00129 2.08975 A24 2.01204 0.00011 0.00078 -0.00062 0.00014 2.01218 D1 -0.00675 0.00006 0.00030 0.00441 0.00470 -0.00204 D2 3.13858 -0.00008 0.00017 -0.00600 -0.00583 3.13275 D3 3.13153 0.00042 0.00065 0.01617 0.01682 -3.13483 D4 -0.00632 0.00027 0.00052 0.00576 0.00628 -0.00003 D5 -1.08852 0.00008 0.00062 -0.00815 -0.00753 -1.09605 D6 -3.12894 -0.00008 -0.00008 -0.00776 -0.00784 -3.13678 D7 1.01829 -0.00015 0.00053 -0.00977 -0.00924 1.00906 D8 0.95196 0.00025 0.00133 -0.00852 -0.00719 0.94477 D9 -1.08845 0.00009 0.00062 -0.00813 -0.00751 -1.09596 D10 3.05878 0.00002 0.00124 -0.01014 -0.00890 3.04988 D11 3.05912 0.00001 0.00122 -0.01024 -0.00902 3.05010 D12 1.01870 -0.00016 0.00051 -0.00984 -0.00933 1.00937 D13 -1.11725 -0.00022 0.00113 -0.01185 -0.01072 -1.12798 D14 2.14022 -0.00015 -0.00137 0.02257 0.02120 2.16142 D15 -1.00496 -0.00002 -0.00124 0.03256 0.03131 -0.97364 D16 0.00916 -0.00016 -0.00137 0.02151 0.02015 0.02931 D17 -3.13602 -0.00003 -0.00124 0.03150 0.03026 -3.10576 D18 -2.05044 0.00030 -0.00104 0.02612 0.02508 -2.02536 D19 1.08756 0.00044 -0.00091 0.03611 0.03520 1.12276 D20 2.15882 -0.00020 -0.00069 0.00622 0.00552 2.16434 D21 -0.98944 -0.00003 -0.00053 0.01917 0.01864 -0.97081 D22 -2.03169 0.00024 -0.00035 0.00971 0.00936 -2.02232 D23 1.10324 0.00042 -0.00019 0.02266 0.02248 1.12572 D24 0.02723 -0.00021 -0.00067 0.00528 0.00461 0.03184 D25 -3.12103 -0.00003 -0.00051 0.01823 0.01772 -3.10331 D26 -0.01103 0.00014 0.00032 0.00777 0.00808 -0.00295 D27 3.12777 0.00048 0.00066 0.01925 0.01991 -3.13551 D28 3.13751 -0.00005 0.00016 -0.00574 -0.00558 3.13193 D29 -0.00688 0.00029 0.00050 0.00575 0.00625 -0.00063 Item Value Threshold Converged? Maximum Force 0.001182 0.000450 NO RMS Force 0.000292 0.000300 YES Maximum Displacement 0.047531 0.001800 NO RMS Displacement 0.012396 0.001200 NO Predicted change in Energy=-3.597779D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.697105 -2.164489 4.374476 2 1 0 0.646313 -2.651710 3.417979 3 1 0 1.422987 -2.549048 5.065243 4 6 0 -1.140408 -0.569489 3.774607 5 6 0 -2.549583 -0.581302 4.422646 6 1 0 -1.167447 -1.114691 2.836923 7 1 0 -0.877511 0.459904 3.545328 8 1 0 -3.236187 -0.062059 3.758996 9 1 0 -2.523712 -0.031963 5.357941 10 6 0 -3.053223 -1.982561 4.660232 11 6 0 -3.441339 -2.457445 5.824610 12 1 0 -3.078096 -2.616245 3.789824 13 1 0 -3.422516 -1.858504 6.716667 14 1 0 -3.786752 -3.467294 5.937964 15 6 0 -0.093048 -1.158965 4.685121 16 1 0 -0.018093 -0.701266 5.657063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074641 0.000000 3 H 1.073289 1.824073 0.000000 4 C 2.506057 2.766803 3.486458 0.000000 5 C 3.612448 3.938235 4.479538 1.551086 0.000000 6 H 2.634900 2.447403 3.705825 1.085001 2.170097 7 H 3.170858 3.467045 4.081204 1.086892 2.156298 8 H 4.502201 4.679358 5.440524 2.156390 1.086955 9 H 3.986042 4.547042 4.690183 2.170118 1.084998 10 C 3.765595 3.959485 4.530054 2.537708 1.507855 11 C 4.394932 4.747474 4.924093 3.614025 2.506122 12 H 3.846822 3.743094 4.678777 2.818524 2.195628 13 H 4.748764 5.297725 5.165554 3.940215 2.766910 14 H 4.924101 5.164066 5.361548 4.481130 3.486506 15 C 1.316024 2.092987 2.091695 1.507806 2.537154 16 H 2.073055 3.042888 2.416870 2.195586 2.818974 6 7 8 9 10 6 H 0.000000 7 H 1.750786 0.000000 8 H 2.497586 2.425170 0.000000 9 H 3.060602 2.497494 1.750758 0.000000 10 C 2.762934 3.455773 2.129326 2.138226 0.000000 11 C 3.987462 4.503251 3.169657 2.634917 1.316027 12 H 2.610223 3.790125 2.559259 3.073247 1.076932 13 H 4.548737 4.680754 3.465509 2.447496 2.093011 14 H 4.691690 5.441625 4.080031 3.705833 2.091674 15 C 2.138254 2.129612 3.455464 2.762417 3.072713 16 H 3.073292 2.558581 3.790432 2.610664 3.442005 11 12 13 14 15 11 C 0.000000 12 H 2.073045 0.000000 13 H 1.074640 3.042894 0.000000 14 H 1.073291 2.416812 1.824076 0.000000 15 C 3.767697 3.440310 3.962561 4.532268 0.000000 16 H 3.851084 4.064153 3.748607 4.683226 1.076929 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.188317 -0.986456 -0.190467 2 1 0 2.331945 -0.920864 -1.253444 3 1 0 2.662530 -1.813493 0.302566 4 6 0 0.760981 1.073060 -0.152746 5 6 0 -0.759848 1.072847 0.152126 6 1 0 0.915975 1.075154 -1.226618 7 1 0 1.188840 1.991836 0.239837 8 1 0 -1.188172 1.991222 -0.241061 9 1 0 -0.914877 1.075672 1.225987 10 6 0 -1.462838 -0.108053 -0.468281 11 6 0 -2.190037 -0.984749 0.190894 12 1 0 -1.333170 -0.213748 -1.532141 13 1 0 -2.335036 -0.917473 1.253580 14 1 0 -2.664861 -1.811720 -0.301666 15 6 0 1.463593 -0.107561 0.468502 16 1 0 1.335815 -0.211114 1.532798 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7511029 2.1819994 1.7816052 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.6900208631 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.691656963 A.U. after 10 cycles Convg = 0.4723D-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 -0.000440866 0.000064085 0.000235952 2 1 -0.000016142 0.000116318 -0.000015825 3 1 0.000205297 0.000278506 -0.000060137 4 6 -0.000028590 0.000360263 -0.000258046 5 6 -0.000293999 0.000421998 -0.000199017 6 1 0.000048716 -0.000029526 0.000072867 7 1 -0.000102529 0.000107294 -0.000043729 8 1 0.000078209 0.000131448 -0.000078264 9 1 -0.000009783 -0.000087249 -0.000002146 10 6 0.000612857 -0.000605079 0.000650316 11 6 0.000442988 -0.000000636 -0.000276756 12 1 -0.000238306 0.000045565 0.000075642 13 1 -0.000059210 0.000078276 -0.000097042 14 1 -0.000293327 0.000084604 -0.000146847 15 6 -0.000091544 -0.000990662 0.000259202 16 1 0.000186230 0.000024793 -0.000116171 ------------------------------------------------------------------- Cartesian Forces: Max 0.000990662 RMS 0.000277796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000545870 RMS 0.000167993 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.67D-05 DEPred=-3.60D-05 R= 4.64D-01 Trust test= 4.64D-01 RLast= 8.76D-02 DXMaxT set to 5.05D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00229 0.00237 0.00253 0.01261 0.01491 Eigenvalues --- 0.02670 0.02682 0.02684 0.03478 0.03998 Eigenvalues --- 0.04202 0.05280 0.05340 0.09099 0.09789 Eigenvalues --- 0.12308 0.12713 0.14567 0.15963 0.16000 Eigenvalues --- 0.16000 0.16000 0.16016 0.19525 0.21964 Eigenvalues --- 0.22000 0.22712 0.27830 0.28519 0.31163 Eigenvalues --- 0.36856 0.37222 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37247 0.37404 Eigenvalues --- 0.53930 0.61239 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-5.35580981D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.65271 0.34729 Iteration 1 RMS(Cart)= 0.00308973 RMS(Int)= 0.00000830 Iteration 2 RMS(Cart)= 0.00001554 RMS(Int)= 0.00000200 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000200 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03078 -0.00004 -0.00001 -0.00007 -0.00008 2.03069 R2 2.02822 0.00000 -0.00002 0.00003 0.00001 2.02824 R3 2.48693 -0.00054 -0.00037 -0.00035 -0.00071 2.48621 R4 2.93113 -0.00025 -0.00101 0.00103 0.00002 2.93115 R5 2.05035 -0.00005 0.00020 -0.00034 -0.00015 2.05021 R6 2.05393 0.00009 0.00041 -0.00036 0.00005 2.05398 R7 2.84934 0.00027 0.00039 0.00012 0.00051 2.84986 R8 2.05405 0.00006 0.00043 -0.00043 0.00000 2.05405 R9 2.05035 -0.00005 0.00019 -0.00033 -0.00014 2.05021 R10 2.84943 0.00025 0.00042 0.00003 0.00045 2.84988 R11 2.48693 -0.00055 -0.00039 -0.00033 -0.00071 2.48622 R12 2.03511 -0.00008 -0.00008 -0.00007 -0.00015 2.03496 R13 2.03078 -0.00004 -0.00001 -0.00007 -0.00009 2.03069 R14 2.02823 0.00000 -0.00002 0.00004 0.00001 2.02824 R15 2.03510 -0.00008 -0.00009 -0.00006 -0.00014 2.03496 A1 2.02903 0.00012 0.00047 -0.00002 0.00045 2.02947 A2 2.12719 -0.00006 -0.00026 0.00003 -0.00023 2.12697 A3 2.12693 -0.00006 -0.00020 0.00001 -0.00019 2.12674 A4 1.91198 0.00010 -0.00029 0.00030 0.00002 1.91200 A5 1.89135 -0.00001 -0.00208 0.00298 0.00090 1.89225 A6 1.95606 -0.00025 0.00057 -0.00140 -0.00082 1.95523 A7 1.87510 -0.00002 0.00102 -0.00106 -0.00004 1.87506 A8 1.92063 -0.00003 -0.00055 -0.00029 -0.00084 1.91979 A9 1.90671 0.00022 0.00134 -0.00048 0.00085 1.90757 A10 1.89142 0.00000 -0.00208 0.00299 0.00091 1.89232 A11 1.91201 0.00012 -0.00029 0.00027 -0.00002 1.91199 A12 1.95666 -0.00035 0.00069 -0.00187 -0.00118 1.95548 A13 1.87498 -0.00003 0.00103 -0.00102 0.00000 1.87499 A14 1.90620 0.00027 0.00125 -0.00008 0.00116 1.90736 A15 1.92053 0.00000 -0.00058 -0.00021 -0.00079 1.91974 A16 2.18126 0.00003 -0.00039 0.00062 0.00023 2.18149 A17 2.01217 0.00008 -0.00005 0.00046 0.00040 2.01258 A18 2.08973 -0.00011 0.00045 -0.00106 -0.00061 2.08912 A19 2.12723 -0.00006 -0.00024 0.00000 -0.00025 2.12698 A20 2.12689 -0.00006 -0.00022 0.00006 -0.00016 2.12673 A21 2.02903 0.00012 0.00048 -0.00003 0.00044 2.02947 A22 2.18123 0.00004 -0.00040 0.00066 0.00025 2.18149 A23 2.08975 -0.00012 0.00045 -0.00107 -0.00063 2.08913 A24 2.01218 0.00007 -0.00005 0.00044 0.00039 2.01257 D1 -0.00204 -0.00005 -0.00163 -0.00167 -0.00330 -0.00534 D2 3.13275 0.00017 0.00203 0.00411 0.00613 3.13888 D3 -3.13483 -0.00040 -0.00584 -0.00432 -0.01016 3.13820 D4 -0.00003 -0.00019 -0.00218 0.00145 -0.00073 -0.00077 D5 -1.09605 -0.00006 0.00261 0.00186 0.00447 -1.09158 D6 -3.13678 -0.00009 0.00272 0.00124 0.00397 -3.13282 D7 1.00906 0.00006 0.00321 0.00258 0.00579 1.01485 D8 0.94477 -0.00003 0.00250 0.00245 0.00494 0.94971 D9 -1.09596 -0.00006 0.00261 0.00183 0.00444 -1.09153 D10 3.04988 0.00009 0.00309 0.00317 0.00626 3.05614 D11 3.05010 0.00008 0.00313 0.00296 0.00609 3.05619 D12 1.00937 0.00005 0.00324 0.00234 0.00558 1.01495 D13 -1.12798 0.00020 0.00372 0.00369 0.00741 -1.12057 D14 2.16142 0.00007 -0.00736 0.00959 0.00223 2.16365 D15 -0.97364 -0.00013 -0.01087 0.00405 -0.00682 -0.98047 D16 0.02931 0.00014 -0.00700 0.01037 0.00337 0.03268 D17 -3.10576 -0.00007 -0.01051 0.00483 -0.00568 -3.11144 D18 -2.02536 0.00004 -0.00871 0.01212 0.00341 -2.02195 D19 1.12276 -0.00016 -0.01222 0.00658 -0.00565 1.11711 D20 2.16434 0.00007 -0.00192 0.00123 -0.00069 2.16365 D21 -0.97081 -0.00014 -0.00647 -0.00333 -0.00981 -0.98061 D22 -2.02232 0.00003 -0.00325 0.00373 0.00048 -2.02185 D23 1.12572 -0.00018 -0.00781 -0.00083 -0.00864 1.11707 D24 0.03184 0.00015 -0.00160 0.00231 0.00071 0.03255 D25 -3.10331 -0.00006 -0.00615 -0.00225 -0.00841 -3.11171 D26 -0.00295 -0.00003 -0.00281 0.00025 -0.00256 -0.00550 D27 -3.13551 -0.00039 -0.00691 -0.00286 -0.00977 3.13790 D28 3.13193 0.00019 0.00194 0.00500 0.00694 3.13887 D29 -0.00063 -0.00017 -0.00217 0.00189 -0.00028 -0.00091 Item Value Threshold Converged? Maximum Force 0.000546 0.000450 NO RMS Force 0.000168 0.000300 YES Maximum Displacement 0.007051 0.001800 NO RMS Displacement 0.003095 0.001200 NO Predicted change in Energy=-1.086758D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.695581 -2.165981 4.374525 2 1 0 0.646268 -2.650348 3.416551 3 1 0 1.425206 -2.547601 5.062985 4 6 0 -1.140149 -0.568464 3.775556 5 6 0 -2.550600 -0.581378 4.420820 6 1 0 -1.165445 -1.111619 2.836725 7 1 0 -0.875542 0.461135 3.549059 8 1 0 -3.237484 -0.064731 3.755436 9 1 0 -2.527363 -0.030659 5.355287 10 6 0 -3.050181 -1.983877 4.661147 11 6 0 -3.438312 -2.457315 5.825683 12 1 0 -3.080309 -2.617348 3.790846 13 1 0 -3.420417 -1.856884 6.716704 14 1 0 -3.788938 -3.465387 5.938910 15 6 0 -0.095754 -1.162448 4.686996 16 1 0 -0.018072 -0.704220 5.658390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074596 0.000000 3 H 1.073296 1.824294 0.000000 4 C 2.506139 2.766660 3.486475 0.000000 5 C 3.612589 3.938166 4.481678 1.551097 0.000000 6 H 2.634373 2.446668 3.705367 1.084924 2.170061 7 H 3.170420 3.466235 4.078959 1.086919 2.156994 8 H 4.501947 4.678011 5.441967 2.157073 1.086955 9 H 3.988592 4.549000 4.695023 2.170057 1.084925 10 C 3.761124 3.956885 4.528615 2.536905 1.508092 11 C 4.390878 4.746048 4.923786 3.612801 2.506155 12 H 3.847305 3.745472 4.682186 2.821769 2.196049 13 H 4.745817 5.297029 5.166424 3.938273 2.766691 14 H 4.924090 5.166975 5.366272 4.482002 3.486486 15 C 1.315647 2.092479 2.091252 1.508079 2.536683 16 H 2.072283 3.042137 2.415701 2.196031 2.821413 6 7 8 9 10 6 H 0.000000 7 H 1.750720 0.000000 8 H 2.496668 2.428559 0.000000 9 H 3.060466 2.496565 1.750702 0.000000 10 C 2.764341 3.455992 2.130380 2.137810 0.000000 11 C 3.988821 4.502017 3.170286 2.634342 1.315650 12 H 2.616156 3.794275 2.557697 3.073139 1.076855 13 H 4.549126 4.677988 3.466177 2.446650 2.092490 14 H 4.695369 5.442135 4.078740 3.705339 2.091246 15 C 2.137831 2.130491 3.455902 2.764107 3.066604 16 H 3.073147 2.557848 3.794047 2.615741 3.438852 11 12 13 14 15 11 C 0.000000 12 H 2.072279 0.000000 13 H 1.074595 3.042141 0.000000 14 H 1.073298 2.415678 1.824295 0.000000 15 C 3.761115 3.439097 3.956683 4.528844 0.000000 16 H 3.846995 4.065105 3.744945 4.682111 1.076854 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.187055 -0.986015 -0.191169 2 1 0 2.333151 -0.917098 -1.253554 3 1 0 2.665850 -1.810413 0.301871 4 6 0 0.760885 1.074355 -0.150601 5 6 0 -0.760678 1.074284 0.150643 6 1 0 0.918448 1.078879 -1.224014 7 1 0 1.189295 1.991493 0.245272 8 1 0 -1.189238 1.991443 -0.245116 9 1 0 -0.918235 1.078731 1.224057 10 6 0 -1.460077 -0.109834 -0.468264 11 6 0 -2.187147 -0.985900 0.191139 12 1 0 -1.335058 -0.213655 -1.532786 13 1 0 -2.332985 -0.917192 1.253573 14 1 0 -2.666336 -1.810012 -0.301998 15 6 0 1.460026 -0.109930 0.468248 16 1 0 1.334728 -0.213935 1.532718 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7464041 2.1858213 1.7834923 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7318346413 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.691666375 A.U. after 9 cycles Convg = 0.4522D-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 0.000054160 -0.000012818 -0.000064725 2 1 -0.000067877 -0.000034125 0.000017242 3 1 -0.000020182 0.000028585 0.000023582 4 6 -0.000207351 -0.000004789 -0.000059988 5 6 0.000115069 0.000148928 -0.000024280 6 1 -0.000012147 -0.000051605 0.000004635 7 1 -0.000035931 0.000051278 0.000056824 8 1 0.000048899 -0.000010999 -0.000073054 9 1 0.000037868 -0.000020437 0.000038338 10 6 -0.000177235 -0.000100310 -0.000050137 11 6 -0.000065810 0.000028159 0.000051284 12 1 0.000095544 -0.000022241 0.000030647 13 1 0.000077546 -0.000000812 0.000003277 14 1 0.000020255 -0.000000746 -0.000037816 15 6 0.000206571 0.000074105 0.000060451 16 1 -0.000069378 -0.000072170 0.000023719 ------------------------------------------------------------------- Cartesian Forces: Max 0.000207351 RMS 0.000072383 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000164205 RMS 0.000042070 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -9.41D-06 DEPred=-1.09D-05 R= 8.66D-01 SS= 1.41D+00 RLast= 3.12D-02 DXNew= 8.4853D-01 9.3451D-02 Trust test= 8.66D-01 RLast= 3.12D-02 DXMaxT set to 5.05D-01 ITU= 1 0 1 1 0 Eigenvalues --- 0.00228 0.00237 0.00254 0.01261 0.01675 Eigenvalues --- 0.02668 0.02681 0.02783 0.03628 0.04004 Eigenvalues --- 0.04421 0.05335 0.05340 0.09085 0.09876 Eigenvalues --- 0.12624 0.12714 0.14673 0.15926 0.16000 Eigenvalues --- 0.16000 0.16000 0.16053 0.19918 0.21902 Eigenvalues --- 0.22000 0.22787 0.27629 0.28518 0.30987 Eigenvalues --- 0.36867 0.37222 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37245 0.37250 0.37402 Eigenvalues --- 0.53930 0.60855 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-3.68582048D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.73075 0.17129 0.09796 Iteration 1 RMS(Cart)= 0.00150075 RMS(Int)= 0.00000092 Iteration 2 RMS(Cart)= 0.00000104 RMS(Int)= 0.00000061 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000061 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03069 0.00000 0.00002 -0.00003 -0.00001 2.03068 R2 2.02824 -0.00001 -0.00001 -0.00001 -0.00002 2.02821 R3 2.48621 0.00000 0.00009 -0.00015 -0.00006 2.48616 R4 2.93115 -0.00016 -0.00029 -0.00014 -0.00043 2.93072 R5 2.05021 0.00002 0.00010 -0.00007 0.00003 2.05024 R6 2.05398 0.00003 0.00010 -0.00003 0.00007 2.05405 R7 2.84986 0.00011 -0.00003 0.00042 0.00040 2.85025 R8 2.05405 0.00001 0.00012 -0.00009 0.00003 2.05408 R9 2.05021 0.00002 0.00009 -0.00006 0.00003 2.05024 R10 2.84988 0.00011 0.00000 0.00037 0.00037 2.85025 R11 2.48622 0.00000 0.00008 -0.00015 -0.00006 2.48615 R12 2.03496 -0.00001 0.00002 -0.00008 -0.00006 2.03490 R13 2.03069 0.00000 0.00002 -0.00003 -0.00001 2.03068 R14 2.02824 -0.00001 -0.00001 -0.00001 -0.00002 2.02822 R15 2.03496 -0.00001 0.00001 -0.00007 -0.00006 2.03490 A1 2.02947 0.00004 0.00001 0.00031 0.00033 2.02980 A2 2.12697 0.00000 -0.00001 -0.00009 -0.00010 2.12687 A3 2.12674 -0.00004 -0.00001 -0.00023 -0.00023 2.12651 A4 1.91200 -0.00002 -0.00009 0.00004 -0.00004 1.91195 A5 1.89225 -0.00007 -0.00083 0.00035 -0.00048 1.89177 A6 1.95523 0.00006 0.00038 -0.00023 0.00015 1.95538 A7 1.87506 0.00005 0.00030 0.00019 0.00049 1.87555 A8 1.91979 -0.00003 0.00007 -0.00027 -0.00020 1.91959 A9 1.90757 0.00000 0.00015 -0.00005 0.00009 1.90766 A10 1.89232 -0.00007 -0.00083 0.00031 -0.00052 1.89181 A11 1.91199 -0.00001 -0.00008 0.00003 -0.00005 1.91194 A12 1.95548 0.00002 0.00051 -0.00054 -0.00002 1.95546 A13 1.87499 0.00004 0.00029 0.00025 0.00054 1.87552 A14 1.90736 0.00003 0.00004 0.00020 0.00024 1.90760 A15 1.91974 -0.00001 0.00005 -0.00021 -0.00016 1.91958 A16 2.18149 -0.00004 -0.00017 -0.00004 -0.00021 2.18128 A17 2.01258 0.00002 -0.00012 0.00028 0.00016 2.01273 A18 2.08912 0.00002 0.00029 -0.00024 0.00006 2.08917 A19 2.12698 -0.00001 0.00000 -0.00011 -0.00011 2.12687 A20 2.12673 -0.00004 -0.00002 -0.00020 -0.00022 2.12651 A21 2.02947 0.00004 0.00001 0.00031 0.00033 2.02980 A22 2.18149 -0.00004 -0.00018 -0.00002 -0.00020 2.18129 A23 2.08913 0.00002 0.00030 -0.00025 0.00005 2.08917 A24 2.01257 0.00002 -0.00012 0.00027 0.00016 2.01272 D1 -0.00534 -0.00004 0.00043 -0.00094 -0.00051 -0.00586 D2 3.13888 -0.00009 -0.00108 -0.00168 -0.00276 3.13612 D3 3.13820 0.00003 0.00109 -0.00035 0.00074 3.13893 D4 -0.00077 -0.00002 -0.00042 -0.00109 -0.00151 -0.00227 D5 -1.09158 0.00000 -0.00047 0.00115 0.00068 -1.09090 D6 -3.13282 -0.00001 -0.00030 0.00066 0.00036 -3.13246 D7 1.01485 0.00000 -0.00065 0.00127 0.00062 1.01546 D8 0.94971 0.00001 -0.00063 0.00160 0.00097 0.95068 D9 -1.09153 0.00000 -0.00046 0.00111 0.00065 -1.09088 D10 3.05614 0.00001 -0.00081 0.00172 0.00091 3.05704 D11 3.05619 0.00000 -0.00076 0.00162 0.00086 3.05705 D12 1.01495 0.00000 -0.00059 0.00113 0.00054 1.01549 D13 -1.12057 0.00001 -0.00094 0.00174 0.00080 -1.11977 D14 2.16365 -0.00001 -0.00268 0.00100 -0.00167 2.16198 D15 -0.98047 0.00004 -0.00123 0.00171 0.00048 -0.97998 D16 0.03268 -0.00001 -0.00288 0.00130 -0.00158 0.03110 D17 -3.11144 0.00004 -0.00143 0.00201 0.00057 -3.11086 D18 -2.02195 -0.00005 -0.00337 0.00126 -0.00212 -2.02407 D19 1.11711 0.00000 -0.00193 0.00196 0.00004 1.11715 D20 2.16365 -0.00001 -0.00036 -0.00099 -0.00134 2.16231 D21 -0.98061 0.00004 0.00082 0.00006 0.00088 -0.97974 D22 -2.02185 -0.00006 -0.00105 -0.00080 -0.00185 -2.02369 D23 1.11707 -0.00001 0.00013 0.00025 0.00037 1.11744 D24 0.03255 0.00000 -0.00064 -0.00051 -0.00115 0.03140 D25 -3.11171 0.00005 0.00053 0.00054 0.00107 -3.11064 D26 -0.00550 -0.00004 -0.00010 -0.00036 -0.00046 -0.00597 D27 3.13790 0.00004 0.00068 0.00027 0.00096 3.13886 D28 3.13887 -0.00009 -0.00132 -0.00145 -0.00277 3.13610 D29 -0.00091 -0.00002 -0.00054 -0.00082 -0.00135 -0.00226 Item Value Threshold Converged? Maximum Force 0.000164 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.005101 0.001800 NO RMS Displacement 0.001501 0.001200 NO Predicted change in Energy=-7.477022D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.694236 -2.166510 4.374843 2 1 0 0.643568 -2.651579 3.417302 3 1 0 1.423315 -2.548722 5.063535 4 6 0 -1.140315 -0.567686 3.775609 5 6 0 -2.550821 -0.580981 4.420198 6 1 0 -1.165196 -1.110585 2.836601 7 1 0 -0.876081 0.462238 3.549981 8 1 0 -3.237234 -0.064736 3.753990 9 1 0 -2.528075 -0.030207 5.354664 10 6 0 -3.049986 -1.983808 4.660707 11 6 0 -3.436986 -2.457286 5.825566 12 1 0 -3.078752 -2.617879 3.790837 13 1 0 -3.417952 -1.856888 6.716577 14 1 0 -3.786496 -3.465704 5.939046 15 6 0 -0.095951 -1.162069 4.687173 16 1 0 -0.018785 -0.704724 5.658990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074590 0.000000 3 H 1.073285 1.824464 0.000000 4 C 2.506171 2.766447 3.486468 0.000000 5 C 3.611974 3.936661 4.481032 1.550871 0.000000 6 H 2.634132 2.446120 3.705113 1.084939 2.169843 7 H 3.171215 3.467390 4.079700 1.086955 2.156465 8 H 4.501041 4.676082 5.441123 2.156501 1.086970 9 H 3.988375 4.547998 4.694802 2.169834 1.084941 10 C 3.759561 3.954026 4.526790 2.536857 1.508288 11 C 4.388182 4.742194 4.920526 3.612148 2.506166 12 H 3.844507 3.741167 4.679012 2.821535 2.196306 13 H 4.742329 5.292702 5.162272 3.936873 2.766444 14 H 4.920529 5.162118 5.361857 4.481210 3.486462 15 C 1.315617 2.092391 2.091083 1.508288 2.536794 16 H 2.072257 3.042059 2.415481 2.196300 2.821546 6 7 8 9 10 6 H 0.000000 7 H 1.751076 0.000000 8 H 2.495745 2.427831 0.000000 9 H 3.060278 2.495690 1.751073 0.000000 10 C 2.764474 3.455824 2.130736 2.137878 0.000000 11 C 3.988552 4.501127 3.171061 2.634119 1.315616 12 H 2.616142 3.794324 2.558323 3.073247 1.076824 13 H 4.548197 4.676194 3.467188 2.446109 2.092393 14 H 4.694994 5.441220 4.079552 3.705100 2.091079 15 C 2.137884 2.130770 3.455810 2.764396 3.066313 16 H 3.073249 2.558257 3.794340 2.616128 3.438139 11 12 13 14 15 11 C 0.000000 12 H 2.072256 0.000000 13 H 1.074589 3.042059 0.000000 14 H 1.073285 2.415473 1.824464 0.000000 15 C 3.759792 3.438008 3.954358 4.527035 0.000000 16 H 3.844908 4.063687 3.741698 4.679432 1.076823 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.185630 -0.986454 -0.191442 2 1 0 2.330172 -0.918121 -1.254072 3 1 0 2.663809 -1.811292 0.301435 4 6 0 0.760795 1.074868 -0.150314 5 6 0 -0.760672 1.074834 0.150247 6 1 0 0.918767 1.079507 -1.223681 7 1 0 1.188675 1.991982 0.246287 8 1 0 -1.188641 1.991908 -0.246390 9 1 0 -0.918630 1.079534 1.223617 10 6 0 -1.459784 -0.109805 -0.468467 11 6 0 -2.185813 -0.986268 0.191488 12 1 0 -1.333699 -0.214746 -1.532722 13 1 0 -2.330498 -0.917752 1.254086 14 1 0 -2.664060 -1.811099 -0.301336 15 6 0 1.459872 -0.109746 0.468487 16 1 0 1.333934 -0.214490 1.532778 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7418201 2.1878273 1.7844667 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7472923683 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.691666978 A.U. after 8 cycles Convg = 0.4667D-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 0.000020676 -0.000046082 -0.000025210 2 1 0.000016129 0.000009651 -0.000007696 3 1 -0.000005203 -0.000002598 0.000003271 4 6 -0.000034234 -0.000012608 0.000000593 5 6 0.000019751 0.000016312 -0.000002013 6 1 0.000005151 -0.000004297 -0.000002339 7 1 0.000008154 -0.000002974 0.000007425 8 1 0.000005560 -0.000011824 0.000002400 9 1 -0.000003334 -0.000002765 0.000005582 10 6 0.000018003 -0.000002226 -0.000046175 11 6 -0.000002816 -0.000010422 0.000056463 12 1 -0.000015196 0.000013116 -0.000014096 13 1 -0.000021241 0.000004921 -0.000000477 14 1 0.000006280 -0.000001339 -0.000000257 15 6 -0.000023451 0.000030281 0.000028670 16 1 0.000005770 0.000022853 -0.000006140 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056463 RMS 0.000018148 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000057034 RMS 0.000013118 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -6.03D-07 DEPred=-7.48D-07 R= 8.06D-01 Trust test= 8.06D-01 RLast= 6.87D-03 DXMaxT set to 5.05D-01 ITU= 0 1 0 1 1 0 Eigenvalues --- 0.00224 0.00237 0.00263 0.01260 0.01730 Eigenvalues --- 0.02668 0.02681 0.03209 0.03904 0.04004 Eigenvalues --- 0.04399 0.05263 0.05340 0.09073 0.09966 Eigenvalues --- 0.12323 0.12696 0.14625 0.15951 0.15988 Eigenvalues --- 0.16000 0.16000 0.16001 0.19625 0.21834 Eigenvalues --- 0.22000 0.22716 0.27473 0.28517 0.31137 Eigenvalues --- 0.36893 0.37210 0.37227 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37234 0.37255 0.37434 Eigenvalues --- 0.53930 0.61935 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-2.71627736D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.75644 0.18533 0.04049 0.01774 Iteration 1 RMS(Cart)= 0.00082685 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03068 0.00000 0.00001 -0.00001 0.00000 2.03068 R2 2.02821 0.00000 0.00000 -0.00001 0.00000 2.02821 R3 2.48616 0.00006 0.00004 0.00006 0.00009 2.48625 R4 2.93072 -0.00001 0.00005 -0.00010 -0.00005 2.93067 R5 2.05024 0.00000 0.00001 -0.00001 0.00001 2.05024 R6 2.05405 0.00000 0.00000 -0.00001 -0.00001 2.05404 R7 2.85025 0.00000 -0.00011 0.00014 0.00004 2.85029 R8 2.05408 -0.00001 0.00001 -0.00004 -0.00003 2.05405 R9 2.05024 0.00000 0.00001 -0.00001 0.00000 2.05025 R10 2.85025 0.00000 -0.00010 0.00013 0.00004 2.85029 R11 2.48615 0.00006 0.00004 0.00006 0.00009 2.48625 R12 2.03490 0.00000 0.00002 -0.00002 0.00000 2.03490 R13 2.03068 0.00000 0.00001 -0.00001 0.00000 2.03068 R14 2.02822 0.00000 0.00000 -0.00001 0.00000 2.02821 R15 2.03490 0.00000 0.00002 -0.00002 0.00000 2.03490 A1 2.02980 0.00000 -0.00008 0.00011 0.00003 2.02983 A2 2.12687 0.00001 0.00002 -0.00001 0.00002 2.12689 A3 2.12651 -0.00001 0.00006 -0.00010 -0.00005 2.12647 A4 1.91195 0.00000 -0.00001 0.00007 0.00006 1.91202 A5 1.89177 -0.00001 -0.00004 -0.00004 -0.00008 1.89169 A6 1.95538 0.00003 0.00004 0.00007 0.00011 1.95549 A7 1.87555 0.00001 -0.00006 0.00011 0.00005 1.87560 A8 1.91959 -0.00001 0.00007 -0.00008 -0.00001 1.91958 A9 1.90766 -0.00002 0.00000 -0.00013 -0.00013 1.90753 A10 1.89181 -0.00001 -0.00003 -0.00007 -0.00010 1.89170 A11 1.91194 0.00000 0.00000 0.00007 0.00007 1.91201 A12 1.95546 0.00002 0.00011 -0.00005 0.00006 1.95552 A13 1.87552 0.00000 -0.00008 0.00014 0.00006 1.87559 A14 1.90760 -0.00001 -0.00006 -0.00002 -0.00009 1.90752 A15 1.91958 -0.00001 0.00006 -0.00006 0.00000 1.91958 A16 2.18128 -0.00001 0.00002 -0.00008 -0.00006 2.18122 A17 2.01273 -0.00001 -0.00006 0.00004 -0.00002 2.01271 A18 2.08917 0.00002 0.00005 0.00004 0.00008 2.08925 A19 2.12687 0.00001 0.00003 -0.00002 0.00001 2.12689 A20 2.12651 0.00000 0.00005 -0.00009 -0.00004 2.12647 A21 2.02980 0.00000 -0.00008 0.00011 0.00003 2.02983 A22 2.18129 -0.00001 0.00001 -0.00008 -0.00007 2.18122 A23 2.08917 0.00002 0.00005 0.00003 0.00008 2.08926 A24 2.01272 -0.00001 -0.00006 0.00005 -0.00001 2.01271 D1 -0.00586 0.00001 0.00023 -0.00003 0.00020 -0.00566 D2 3.13612 0.00002 0.00042 0.00015 0.00057 3.13669 D3 3.13893 0.00000 0.00011 -0.00016 -0.00005 3.13888 D4 -0.00227 0.00001 0.00030 0.00002 0.00032 -0.00195 D5 -1.09090 0.00000 -0.00029 -0.00005 -0.00034 -1.09124 D6 -3.13246 0.00000 -0.00018 -0.00022 -0.00040 -3.13286 D7 1.01546 0.00000 -0.00032 -0.00016 -0.00049 1.01498 D8 0.95068 0.00001 -0.00040 0.00010 -0.00030 0.95038 D9 -1.09088 0.00000 -0.00028 -0.00007 -0.00035 -1.09123 D10 3.05704 0.00000 -0.00043 -0.00001 -0.00044 3.05661 D11 3.05705 0.00000 -0.00040 -0.00004 -0.00045 3.05660 D12 1.01549 -0.00001 -0.00029 -0.00021 -0.00050 1.01499 D13 -1.11977 -0.00001 -0.00044 -0.00015 -0.00059 -1.12036 D14 2.16198 0.00001 -0.00010 0.00102 0.00092 2.16290 D15 -0.97998 0.00000 -0.00028 0.00084 0.00057 -0.97942 D16 0.03110 0.00000 -0.00017 0.00094 0.00077 0.03187 D17 -3.11086 -0.00001 -0.00035 0.00077 0.00042 -3.11044 D18 -2.02407 0.00001 -0.00013 0.00093 0.00080 -2.02327 D19 1.11715 0.00000 -0.00030 0.00076 0.00045 1.11760 D20 2.16231 0.00001 0.00027 0.00053 0.00080 2.16311 D21 -0.97974 0.00000 0.00003 0.00048 0.00051 -0.97923 D22 -2.02369 0.00001 0.00026 0.00040 0.00065 -2.02304 D23 1.11744 0.00000 0.00001 0.00035 0.00036 1.11780 D24 0.03140 0.00000 0.00016 0.00052 0.00068 0.03208 D25 -3.11064 -0.00001 -0.00009 0.00047 0.00038 -3.11026 D26 -0.00597 0.00001 0.00012 0.00015 0.00026 -0.00570 D27 3.13886 0.00000 -0.00002 0.00000 -0.00001 3.13884 D28 3.13610 0.00002 0.00037 0.00020 0.00057 3.13667 D29 -0.00226 0.00001 0.00024 0.00006 0.00029 -0.00197 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.002936 0.001800 NO RMS Displacement 0.000827 0.001200 YES Predicted change in Energy=-5.117156D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.695111 -2.166139 4.374416 2 1 0 0.644860 -2.650789 3.416640 3 1 0 1.424405 -2.548134 5.062999 4 6 0 -1.140327 -0.568132 3.775654 5 6 0 -2.550678 -0.581167 4.420525 6 1 0 -1.165373 -1.111252 2.836776 7 1 0 -0.876122 0.461745 3.549788 8 1 0 -3.237025 -0.064721 3.754428 9 1 0 -2.527679 -0.030518 5.355061 10 6 0 -3.050255 -1.983890 4.660908 11 6 0 -3.437972 -2.457121 5.825685 12 1 0 -3.078937 -2.617941 3.791019 13 1 0 -3.419506 -1.856522 6.716574 14 1 0 -3.787757 -3.465448 5.939097 15 6 0 -0.095662 -1.162207 4.687105 16 1 0 -0.018594 -0.704890 5.658945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074590 0.000000 3 H 1.073283 1.824479 0.000000 4 C 2.506187 2.766449 3.486476 0.000000 5 C 3.612396 3.937332 4.481408 1.550844 0.000000 6 H 2.634108 2.446091 3.705084 1.084942 2.169867 7 H 3.170892 3.466840 4.079412 1.086952 2.156382 8 H 4.501338 4.676632 5.441382 2.156390 1.086957 9 H 3.988599 4.548439 4.694961 2.169862 1.084943 10 C 3.760726 3.955608 4.527983 2.536902 1.508308 11 C 4.390129 4.744526 4.922671 3.612490 2.506186 12 H 3.845506 3.742713 4.680052 2.821376 2.196311 13 H 4.744643 5.295233 5.164892 3.937463 2.766448 14 H 4.922655 5.164741 5.364293 4.481497 3.486475 15 C 1.315666 2.092446 2.091099 1.508308 2.536882 16 H 2.072351 3.042141 2.415564 2.196309 2.821425 6 7 8 9 10 6 H 0.000000 7 H 1.751106 0.000000 8 H 2.495808 2.427531 0.000000 9 H 3.060331 2.495791 1.751105 0.000000 10 C 2.764369 3.455802 2.130680 2.137895 0.000000 11 C 3.988690 4.501395 3.170814 2.634107 1.315666 12 H 2.615801 3.794081 2.558372 3.073251 1.076825 13 H 4.548558 4.676718 3.466722 2.446091 2.092446 14 H 4.695054 5.441439 4.079342 3.705083 2.091098 15 C 2.137895 2.130687 3.455796 2.764343 3.066833 16 H 3.073251 2.558306 3.794114 2.615842 3.438442 11 12 13 14 15 11 C 0.000000 12 H 2.072350 0.000000 13 H 1.074590 3.042141 0.000000 14 H 1.073283 2.415561 1.824479 0.000000 15 C 3.760878 3.438322 3.955851 4.528130 0.000000 16 H 3.845811 4.063817 3.743132 4.680359 1.076825 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.186653 -0.986063 -0.191326 2 1 0 2.331773 -0.917346 -1.253852 3 1 0 2.665070 -1.810711 0.301633 4 6 0 0.760722 1.074526 -0.150454 5 6 0 -0.760660 1.074513 0.150404 6 1 0 0.918547 1.078964 -1.223846 7 1 0 1.188590 1.991724 0.245956 8 1 0 -1.188560 1.991686 -0.246044 9 1 0 -0.918478 1.079004 1.223799 10 6 0 -1.460066 -0.109886 -0.468484 11 6 0 -2.186765 -0.985952 0.191360 12 1 0 -1.333821 -0.214809 -1.532723 13 1 0 -2.332011 -0.917089 1.253860 14 1 0 -2.665202 -1.810613 -0.301557 15 6 0 1.460127 -0.109839 0.468500 16 1 0 1.334018 -0.214606 1.532770 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7447079 2.1864285 1.7838132 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7351747537 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.691667020 A.U. after 8 cycles Convg = 0.1667D-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 -0.000004916 0.000013162 0.000001141 2 1 -0.000000395 -0.000002356 0.000002236 3 1 0.000001137 -0.000002361 -0.000000332 4 6 -0.000009963 0.000001932 0.000019407 5 6 0.000009228 -0.000007605 -0.000015363 6 1 0.000000753 0.000001914 -0.000000273 7 1 0.000007378 0.000001538 -0.000004193 8 1 -0.000005531 0.000000152 0.000003268 9 1 -0.000002007 0.000000124 -0.000001565 10 6 -0.000001748 0.000000273 0.000017540 11 6 0.000000256 0.000005789 -0.000012579 12 1 0.000001338 0.000002293 -0.000002272 13 1 0.000001198 -0.000002381 0.000000633 14 1 0.000000361 -0.000001198 0.000002534 15 6 0.000005991 -0.000012784 -0.000010346 16 1 -0.000003082 0.000001506 0.000000164 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019407 RMS 0.000006535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000009677 RMS 0.000003009 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -4.22D-08 DEPred=-5.12D-08 R= 8.25D-01 Trust test= 8.25D-01 RLast= 2.77D-03 DXMaxT set to 5.05D-01 ITU= 0 0 1 0 1 1 0 Eigenvalues --- 0.00214 0.00236 0.00292 0.01260 0.01717 Eigenvalues --- 0.02664 0.02681 0.03170 0.04003 0.04280 Eigenvalues --- 0.04482 0.05323 0.05352 0.09051 0.09824 Eigenvalues --- 0.12682 0.12866 0.14776 0.15712 0.15984 Eigenvalues --- 0.16000 0.16000 0.16004 0.20096 0.21756 Eigenvalues --- 0.21999 0.22455 0.27554 0.28517 0.31021 Eigenvalues --- 0.36858 0.37189 0.37227 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37251 0.37278 0.37450 Eigenvalues --- 0.53930 0.63463 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.55926720D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.83800 0.14071 0.02326 0.00009 -0.00206 Iteration 1 RMS(Cart)= 0.00020502 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R2 2.02821 0.00000 0.00000 0.00000 0.00000 2.02821 R3 2.48625 -0.00001 -0.00001 0.00000 -0.00001 2.48624 R4 2.93067 -0.00001 0.00002 -0.00005 -0.00003 2.93065 R5 2.05024 0.00000 0.00000 0.00000 0.00000 2.05024 R6 2.05404 0.00000 0.00000 0.00001 0.00001 2.05405 R7 2.85029 0.00000 -0.00002 0.00000 -0.00002 2.85027 R8 2.05405 0.00000 0.00000 0.00000 0.00000 2.05405 R9 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R10 2.85029 0.00000 -0.00002 0.00000 -0.00002 2.85027 R11 2.48625 -0.00001 -0.00001 0.00000 -0.00001 2.48624 R12 2.03490 0.00000 0.00000 0.00000 0.00000 2.03491 R13 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R14 2.02821 0.00000 0.00000 0.00000 0.00000 2.02821 R15 2.03490 0.00000 0.00000 0.00000 0.00000 2.03491 A1 2.02983 0.00000 -0.00001 -0.00001 -0.00002 2.02981 A2 2.12689 0.00000 0.00000 0.00001 0.00001 2.12690 A3 2.12647 0.00000 0.00001 0.00000 0.00001 2.12648 A4 1.91202 0.00000 -0.00001 0.00000 -0.00001 1.91200 A5 1.89169 0.00001 0.00004 0.00002 0.00006 1.89176 A6 1.95549 0.00000 -0.00003 0.00004 0.00002 1.95551 A7 1.87560 0.00000 -0.00002 0.00000 -0.00003 1.87557 A8 1.91958 0.00000 0.00001 -0.00003 -0.00002 1.91955 A9 1.90753 0.00000 0.00001 -0.00003 -0.00002 1.90751 A10 1.89170 0.00001 0.00004 0.00001 0.00005 1.89176 A11 1.91201 0.00000 -0.00001 0.00000 -0.00001 1.91200 A12 1.95552 0.00000 -0.00002 0.00001 0.00000 1.95551 A13 1.87559 0.00000 -0.00003 0.00001 -0.00002 1.87557 A14 1.90752 0.00000 0.00000 -0.00001 0.00000 1.90751 A15 1.91958 0.00000 0.00001 -0.00003 -0.00002 1.91955 A16 2.18122 0.00000 0.00002 0.00001 0.00002 2.18124 A17 2.01271 -0.00001 0.00000 -0.00004 -0.00004 2.01268 A18 2.08925 0.00000 -0.00002 0.00003 0.00001 2.08927 A19 2.12689 0.00000 0.00000 0.00001 0.00001 2.12690 A20 2.12647 0.00000 0.00001 0.00000 0.00001 2.12648 A21 2.02983 0.00000 -0.00001 -0.00001 -0.00002 2.02981 A22 2.18122 0.00000 0.00002 0.00000 0.00002 2.18124 A23 2.08926 0.00000 -0.00002 0.00003 0.00001 2.08927 A24 2.01271 -0.00001 0.00000 -0.00004 -0.00004 2.01267 D1 -0.00566 0.00000 -0.00002 -0.00004 -0.00006 -0.00572 D2 3.13669 0.00000 -0.00003 0.00000 -0.00003 3.13665 D3 3.13888 0.00000 0.00001 0.00000 0.00001 3.13890 D4 -0.00195 0.00000 -0.00001 0.00004 0.00004 -0.00192 D5 -1.09124 0.00000 0.00003 0.00027 0.00030 -1.09094 D6 -3.13286 0.00000 0.00005 0.00025 0.00030 -3.13256 D7 1.01498 0.00000 0.00006 0.00027 0.00033 1.01531 D8 0.95038 0.00000 0.00002 0.00027 0.00030 0.95068 D9 -1.09123 0.00000 0.00004 0.00026 0.00029 -1.09094 D10 3.05661 0.00000 0.00005 0.00028 0.00033 3.05693 D11 3.05660 0.00000 0.00005 0.00028 0.00033 3.05693 D12 1.01499 0.00000 0.00006 0.00026 0.00033 1.01531 D13 -1.12036 0.00000 0.00007 0.00029 0.00036 -1.12000 D14 2.16290 0.00000 -0.00007 0.00016 0.00009 2.16299 D15 -0.97942 0.00000 -0.00005 0.00012 0.00007 -0.97935 D16 0.03187 0.00000 -0.00004 0.00016 0.00011 0.03199 D17 -3.11044 0.00000 -0.00003 0.00012 0.00009 -3.11035 D18 -2.02327 0.00000 -0.00003 0.00020 0.00017 -2.02310 D19 1.11760 0.00000 -0.00001 0.00016 0.00015 1.11775 D20 2.16311 0.00000 -0.00009 0.00000 -0.00009 2.16302 D21 -0.97923 0.00000 -0.00008 -0.00001 -0.00010 -0.97932 D22 -2.02304 0.00000 -0.00005 0.00002 -0.00003 -2.02307 D23 1.11780 0.00000 -0.00004 0.00001 -0.00003 1.11777 D24 0.03208 0.00000 -0.00007 0.00001 -0.00007 0.03202 D25 -3.11026 0.00000 -0.00007 -0.00001 -0.00007 -3.11033 D26 -0.00570 0.00000 -0.00002 0.00000 -0.00002 -0.00573 D27 3.13884 0.00000 0.00000 0.00004 0.00004 3.13888 D28 3.13667 0.00000 -0.00003 0.00001 -0.00002 3.13665 D29 -0.00197 0.00000 -0.00001 0.00005 0.00005 -0.00192 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000611 0.001800 YES RMS Displacement 0.000205 0.001200 YES Predicted change in Energy=-3.411470D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0746 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0733 -DE/DX = 0.0 ! ! R3 R(1,15) 1.3157 -DE/DX = 0.0 ! ! R4 R(4,5) 1.5508 -DE/DX = 0.0 ! ! R5 R(4,6) 1.0849 -DE/DX = 0.0 ! ! R6 R(4,7) 1.087 -DE/DX = 0.0 ! ! R7 R(4,15) 1.5083 -DE/DX = 0.0 ! ! R8 R(5,8) 1.087 -DE/DX = 0.0 ! ! R9 R(5,9) 1.0849 -DE/DX = 0.0 ! ! R10 R(5,10) 1.5083 -DE/DX = 0.0 ! ! R11 R(10,11) 1.3157 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0768 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0746 -DE/DX = 0.0 ! ! R14 R(11,14) 1.0733 -DE/DX = 0.0 ! ! R15 R(15,16) 1.0768 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.3005 -DE/DX = 0.0 ! ! A2 A(2,1,15) 121.8617 -DE/DX = 0.0 ! ! A3 A(3,1,15) 121.8376 -DE/DX = 0.0 ! ! A4 A(5,4,6) 109.5504 -DE/DX = 0.0 ! ! A5 A(5,4,7) 108.3861 -DE/DX = 0.0 ! ! A6 A(5,4,15) 112.0415 -DE/DX = 0.0 ! ! A7 A(6,4,7) 107.4637 -DE/DX = 0.0 ! ! A8 A(6,4,15) 109.9836 -DE/DX = 0.0 ! ! A9 A(7,4,15) 109.2933 -DE/DX = 0.0 ! ! A10 A(4,5,8) 108.3865 -DE/DX = 0.0 ! ! A11 A(4,5,9) 109.55 -DE/DX = 0.0 ! ! A12 A(4,5,10) 112.0428 -DE/DX = 0.0 ! ! A13 A(8,5,9) 107.4632 -DE/DX = 0.0 ! ! A14 A(8,5,10) 109.2926 -DE/DX = 0.0 ! ! A15 A(9,5,10) 109.9836 -DE/DX = 0.0 ! ! A16 A(5,10,11) 124.9746 -DE/DX = 0.0 ! ! A17 A(5,10,12) 115.32 -DE/DX = 0.0 ! ! A18 A(11,10,12) 119.7054 -DE/DX = 0.0 ! ! A19 A(10,11,13) 121.8617 -DE/DX = 0.0 ! ! A20 A(10,11,14) 121.8375 -DE/DX = 0.0 ! ! A21 A(13,11,14) 116.3006 -DE/DX = 0.0 ! ! A22 A(1,15,4) 124.9747 -DE/DX = 0.0 ! ! A23 A(1,15,16) 119.7055 -DE/DX = 0.0 ! ! A24 A(4,15,16) 115.3198 -DE/DX = 0.0 ! ! D1 D(2,1,15,4) -0.3241 -DE/DX = 0.0 ! ! D2 D(2,1,15,16) 179.719 -DE/DX = 0.0 ! ! D3 D(3,1,15,4) 179.8448 -DE/DX = 0.0 ! ! D4 D(3,1,15,16) -0.112 -DE/DX = 0.0 ! ! D5 D(6,4,5,8) -62.5236 -DE/DX = 0.0 ! ! D6 D(6,4,5,9) -179.4996 -DE/DX = 0.0 ! ! D7 D(6,4,5,10) 58.154 -DE/DX = 0.0 ! ! D8 D(7,4,5,8) 54.453 -DE/DX = 0.0 ! ! D9 D(7,4,5,9) -62.523 -DE/DX = 0.0 ! ! D10 D(7,4,5,10) 175.1306 -DE/DX = 0.0 ! ! D11 D(15,4,5,8) 175.1305 -DE/DX = 0.0 ! ! D12 D(15,4,5,9) 58.1545 -DE/DX = 0.0 ! ! D13 D(15,4,5,10) -64.1919 -DE/DX = 0.0 ! ! D14 D(5,4,15,1) 123.9251 -DE/DX = 0.0 ! ! D15 D(5,4,15,16) -56.1164 -DE/DX = 0.0 ! ! D16 D(6,4,15,1) 1.8262 -DE/DX = 0.0 ! ! D17 D(6,4,15,16) -178.2153 -DE/DX = 0.0 ! ! D18 D(7,4,15,1) -115.9248 -DE/DX = 0.0 ! ! D19 D(7,4,15,16) 64.0337 -DE/DX = 0.0 ! ! D20 D(4,5,10,11) 123.9373 -DE/DX = 0.0 ! ! D21 D(4,5,10,12) -56.1056 -DE/DX = 0.0 ! ! D22 D(8,5,10,11) -115.9118 -DE/DX = 0.0 ! ! D23 D(8,5,10,12) 64.0454 -DE/DX = 0.0 ! ! D24 D(9,5,10,11) 1.8381 -DE/DX = 0.0 ! ! D25 D(9,5,10,12) -178.2048 -DE/DX = 0.0 ! ! D26 D(5,10,11,13) -0.3266 -DE/DX = 0.0 ! ! D27 D(5,10,11,14) 179.8425 -DE/DX = 0.0 ! ! D28 D(12,10,11,13) 179.718 -DE/DX = 0.0 ! ! D29 D(12,10,11,14) -0.1129 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.695111 -2.166139 4.374416 2 1 0 0.644860 -2.650789 3.416640 3 1 0 1.424405 -2.548134 5.062999 4 6 0 -1.140327 -0.568132 3.775654 5 6 0 -2.550678 -0.581167 4.420525 6 1 0 -1.165373 -1.111252 2.836776 7 1 0 -0.876122 0.461745 3.549788 8 1 0 -3.237025 -0.064721 3.754428 9 1 0 -2.527679 -0.030518 5.355061 10 6 0 -3.050255 -1.983890 4.660908 11 6 0 -3.437972 -2.457121 5.825685 12 1 0 -3.078937 -2.617941 3.791019 13 1 0 -3.419506 -1.856522 6.716574 14 1 0 -3.787757 -3.465448 5.939097 15 6 0 -0.095662 -1.162207 4.687105 16 1 0 -0.018594 -0.704890 5.658945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074590 0.000000 3 H 1.073283 1.824479 0.000000 4 C 2.506187 2.766449 3.486476 0.000000 5 C 3.612396 3.937332 4.481408 1.550844 0.000000 6 H 2.634108 2.446091 3.705084 1.084942 2.169867 7 H 3.170892 3.466840 4.079412 1.086952 2.156382 8 H 4.501338 4.676632 5.441382 2.156390 1.086957 9 H 3.988599 4.548439 4.694961 2.169862 1.084943 10 C 3.760726 3.955608 4.527983 2.536902 1.508308 11 C 4.390129 4.744526 4.922671 3.612490 2.506186 12 H 3.845506 3.742713 4.680052 2.821376 2.196311 13 H 4.744643 5.295233 5.164892 3.937463 2.766448 14 H 4.922655 5.164741 5.364293 4.481497 3.486475 15 C 1.315666 2.092446 2.091099 1.508308 2.536882 16 H 2.072351 3.042141 2.415564 2.196309 2.821425 6 7 8 9 10 6 H 0.000000 7 H 1.751106 0.000000 8 H 2.495808 2.427531 0.000000 9 H 3.060331 2.495791 1.751105 0.000000 10 C 2.764369 3.455802 2.130680 2.137895 0.000000 11 C 3.988690 4.501395 3.170814 2.634107 1.315666 12 H 2.615801 3.794081 2.558372 3.073251 1.076825 13 H 4.548558 4.676718 3.466722 2.446091 2.092446 14 H 4.695054 5.441439 4.079342 3.705083 2.091098 15 C 2.137895 2.130687 3.455796 2.764343 3.066833 16 H 3.073251 2.558306 3.794114 2.615842 3.438442 11 12 13 14 15 11 C 0.000000 12 H 2.072350 0.000000 13 H 1.074590 3.042141 0.000000 14 H 1.073283 2.415561 1.824479 0.000000 15 C 3.760878 3.438322 3.955851 4.528130 0.000000 16 H 3.845811 4.063817 3.743132 4.680359 1.076825 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.186653 -0.986063 -0.191326 2 1 0 2.331773 -0.917346 -1.253852 3 1 0 2.665070 -1.810711 0.301633 4 6 0 0.760722 1.074526 -0.150454 5 6 0 -0.760660 1.074513 0.150404 6 1 0 0.918547 1.078964 -1.223846 7 1 0 1.188590 1.991724 0.245956 8 1 0 -1.188560 1.991686 -0.246044 9 1 0 -0.918478 1.079004 1.223799 10 6 0 -1.460066 -0.109886 -0.468484 11 6 0 -2.186765 -0.985952 0.191360 12 1 0 -1.333821 -0.214809 -1.532723 13 1 0 -2.332011 -0.917089 1.253860 14 1 0 -2.665202 -1.810613 -0.301557 15 6 0 1.460127 -0.109839 0.468500 16 1 0 1.334018 -0.214606 1.532770 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7447079 2.1864285 1.7838132 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16997 -11.16968 -11.16880 -11.16861 -11.15427 Alpha occ. eigenvalues -- -11.15427 -1.09907 -1.04818 -0.97732 -0.86486 Alpha occ. eigenvalues -- -0.75868 -0.75498 -0.64666 -0.63626 -0.60000 Alpha occ. eigenvalues -- -0.59897 -0.55353 -0.52381 -0.49999 -0.47375 Alpha occ. eigenvalues -- -0.46623 -0.36011 -0.35781 Alpha virt. eigenvalues -- 0.19005 0.19674 0.28444 0.28764 0.30651 Alpha virt. eigenvalues -- 0.32444 0.33118 0.35712 0.36480 0.37662 Alpha virt. eigenvalues -- 0.38333 0.38903 0.44017 0.50066 0.52803 Alpha virt. eigenvalues -- 0.59280 0.61877 0.84681 0.90493 0.93240 Alpha virt. eigenvalues -- 0.94762 0.94782 1.01701 1.02382 1.05187 Alpha virt. eigenvalues -- 1.08797 1.09195 1.12179 1.12276 1.14996 Alpha virt. eigenvalues -- 1.19763 1.23007 1.27926 1.30673 1.34604 Alpha virt. eigenvalues -- 1.35057 1.37256 1.40327 1.40428 1.44116 Alpha virt. eigenvalues -- 1.46236 1.48699 1.62142 1.62822 1.65849 Alpha virt. eigenvalues -- 1.72964 1.76962 1.97845 2.18678 2.25566 Alpha virt. eigenvalues -- 2.49052 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.187658 0.399978 0.396373 -0.078348 0.000848 0.001954 2 H 0.399978 0.471999 -0.021816 -0.001964 0.000001 0.002358 3 H 0.396373 -0.021816 0.467186 0.002631 -0.000071 0.000056 4 C -0.078348 -0.001964 0.002631 5.458630 0.248416 0.391222 5 C 0.000848 0.000001 -0.000071 0.248416 5.458637 -0.041196 6 H 0.001954 0.002358 0.000056 0.391222 -0.041196 0.500997 7 H 0.000534 0.000080 -0.000064 0.387699 -0.045031 -0.023221 8 H -0.000049 0.000000 0.000001 -0.045030 0.387697 -0.001292 9 H 0.000081 0.000004 0.000001 -0.041197 0.391221 0.002908 10 C 0.000696 0.000027 0.000006 -0.090291 0.267080 -0.001259 11 C -0.000064 0.000000 0.000004 0.000849 -0.078348 0.000081 12 H 0.000060 0.000028 0.000001 -0.000405 -0.041259 0.001946 13 H 0.000000 0.000000 0.000000 0.000001 -0.001964 0.000004 14 H 0.000004 0.000000 0.000000 -0.000071 0.002631 0.000001 15 C 0.549004 -0.055068 -0.051146 0.267084 -0.090298 -0.050524 16 H -0.040205 0.002328 -0.002165 -0.041259 -0.000404 0.002267 7 8 9 10 11 12 1 C 0.000534 -0.000049 0.000081 0.000696 -0.000064 0.000060 2 H 0.000080 0.000000 0.000004 0.000027 0.000000 0.000028 3 H -0.000064 0.000001 0.000001 0.000006 0.000004 0.000001 4 C 0.387699 -0.045030 -0.041197 -0.090291 0.000849 -0.000405 5 C -0.045031 0.387697 0.391221 0.267080 -0.078348 -0.041259 6 H -0.023221 -0.001292 0.002908 -0.001259 0.000081 0.001946 7 H 0.503818 -0.001410 -0.001292 0.003923 -0.000049 -0.000024 8 H -0.001410 0.503821 -0.023222 -0.048816 0.000533 -0.000154 9 H -0.001292 -0.023222 0.500999 -0.050525 0.001954 0.002267 10 C 0.003923 -0.048816 -0.050525 5.266733 0.549006 0.398152 11 C -0.000049 0.000533 0.001954 0.549006 5.187659 -0.040205 12 H -0.000024 -0.000154 0.002267 0.398152 -0.040205 0.461020 13 H 0.000000 0.000080 0.002358 -0.055068 0.399978 0.002328 14 H 0.000001 -0.000064 0.000056 -0.051147 0.396373 -0.002165 15 C -0.048814 0.003923 -0.001259 0.001767 0.000695 0.000186 16 H -0.000154 -0.000024 0.001946 0.000186 0.000059 0.000019 13 14 15 16 1 C 0.000000 0.000004 0.549004 -0.040205 2 H 0.000000 0.000000 -0.055068 0.002328 3 H 0.000000 0.000000 -0.051146 -0.002165 4 C 0.000001 -0.000071 0.267084 -0.041259 5 C -0.001964 0.002631 -0.090298 -0.000404 6 H 0.000004 0.000001 -0.050524 0.002267 7 H 0.000000 0.000001 -0.048814 -0.000154 8 H 0.000080 -0.000064 0.003923 -0.000024 9 H 0.002358 0.000056 -0.001259 0.001946 10 C -0.055068 -0.051147 0.001767 0.000186 11 C 0.399978 0.396373 0.000695 0.000059 12 H 0.002328 -0.002165 0.000186 0.000019 13 H 0.471998 -0.021816 0.000027 0.000028 14 H -0.021816 0.467187 0.000006 0.000001 15 C 0.000027 0.000006 5.266740 0.398152 16 H 0.000028 0.000001 0.398152 0.461020 Mulliken atomic charges: 1 1 C -0.418523 2 H 0.202045 3 H 0.209004 4 C -0.457967 5 C -0.457960 6 H 0.213699 7 H 0.224006 8 H 0.224006 9 H 0.213699 10 C -0.190471 11 C -0.418526 12 H 0.218205 13 H 0.202046 14 H 0.209003 15 C -0.190473 16 H 0.218206 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.007473 4 C -0.020262 5 C -0.020255 10 C 0.027734 11 C -0.007477 15 C 0.027733 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 735.8507 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.3805 Z= 0.0000 Tot= 0.3805 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.7347 YY= -38.3911 ZZ= -36.3672 XY= 0.0000 XZ= -0.6179 YZ= 0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9037 YY= 0.4399 ZZ= 2.4638 XY= 0.0000 XZ= -0.6179 YZ= 0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0019 YYY= 1.2405 ZZZ= 0.0002 XYY= 0.0005 XXY= -8.2194 XXZ= 0.0015 XZZ= 0.0004 YZZ= -0.8679 YYZ= -0.0004 XYZ= -0.3091 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -712.2194 YYYY= -250.2911 ZZZZ= -92.9490 XXXY= 0.0026 XXXZ= -8.4342 YYYX= -0.0010 YYYZ= 0.0004 ZZZX= -3.2457 ZZZY= 0.0012 XXYY= -136.6716 XXZZ= -121.0300 YYZZ= -59.6708 XXYZ= 0.0002 YYXZ= 3.8703 ZZXY= -0.0004 N-N= 2.187351747537D+02 E-N=-9.757213273609D+02 KE= 2.312792041229D+02 1|1|UNPC-CHWS-265|FOpt|RHF|3-21G|C6H10|JL5810|11-Mar-2013|0||# opt hf/ 3-21g||1-5 hexadiene HF gauche 2 3-21G optimisation||0,1|C,0.695111115 3,-2.1661389601,4.3744160323|H,0.6448603493,-2.6507885395,3.4166404098 |H,1.4244050634,-2.5481341439,5.0629985466|C,-1.1403267436,-0.56813182 77,3.7756537633|C,-2.550677707,-0.5811672231,4.4205249049|H,-1.1653728 84,-1.1112522746,2.8367755618|H,-0.8761222836,0.4617446861,3.549788370 7|H,-3.2370254786,-0.0647208463,3.7544279467|H,-2.5276789912,-0.030517 9436,5.3550611855|C,-3.0502547879,-1.9838897041,4.6609082322|C,-3.4379 722445,-2.4571207726,5.825684641|H,-3.0789365274,-2.6179411293,3.79101 88694|H,-3.4195058171,-1.856521874,6.7165740916|H,-3.7877565815,-3.465 4484824,5.9390973874|C,-0.0956624101,-1.1622070454,4.6871048911|H,-0.0 185937714,-0.7048896097,5.6589445558||Version=EM64W-G09RevC.01|State=1 -A|HF=-231.691667|RMSD=1.667e-009|RMSF=6.535e-006|Dipole=-0.034442,0.1 2619,-0.072787|Quadrupole=-2.0646571,0.6577335,1.4069236,-0.3793911,0. 4740254,0.7525388|PG=C01 [X(C6H10)]||@ WHERE THERE IS MUCH DESIRE TO LEARN, THERE OF NECESSITY WILL BE MUCH ARGUING, MUCH WRITING, MANY OPINIONS; FOR OPINION IN GOOD MEN IS BUT KNOWLEDGE IN THE MAKING. -- JOHN MILTON. Job cpu time: 0 days 0 hours 0 minutes 13.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 11 16:08:49 2013.