Entering Link 1 = C:\G09W\l1.exe PID= 5748. 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 04-Mar-2013 ****************************************** %chk=E:\3rd_Year_Comp_Labs_Mod3\Cope Rearrangement\CONF3.chk -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------- Conformer3_321G --------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -2.75135 -0.29223 0.58337 H -3.75404 0.08742 0.63453 H -2.63792 -1.28781 0.19513 C -1.71773 0.42109 0.97682 H -1.87083 1.41578 1.36017 C -0.28122 -0.03984 0.91835 H 0.1661 0.04343 1.90432 H -0.24004 -1.08106 0.62021 C 0.53124 0.81656 -0.07636 H 0.07807 0.72877 -1.05999 H 0.44987 1.86344 0.20742 C 1.99837 0.46144 -0.18168 H 2.66833 1.2651 0.07303 C 2.5053 -0.69771 -0.54559 H 3.56679 -0.85079 -0.59056 H 1.89721 -1.53975 -0.8135 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0734 estimate D2E/DX2 ! ! R2 R(1,3) 1.0746 estimate D2E/DX2 ! ! R3 R(1,4) 1.3161 estimate D2E/DX2 ! ! R4 R(4,5) 1.0769 estimate D2E/DX2 ! ! R5 R(4,6) 1.5098 estimate D2E/DX2 ! ! R6 R(6,7) 1.0859 estimate D2E/DX2 ! ! R7 R(6,8) 1.0839 estimate D2E/DX2 ! ! R8 R(6,9) 1.5437 estimate D2E/DX2 ! ! R9 R(9,10) 1.0866 estimate D2E/DX2 ! ! R10 R(9,11) 1.0877 estimate D2E/DX2 ! ! R11 R(9,12) 1.5132 estimate D2E/DX2 ! ! R12 R(12,13) 1.0768 estimate D2E/DX2 ! ! R13 R(12,14) 1.3165 estimate D2E/DX2 ! ! R14 R(14,15) 1.0734 estimate D2E/DX2 ! ! R15 R(14,16) 1.0726 estimate D2E/DX2 ! ! A1 A(2,1,3) 116.3284 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.8511 estimate D2E/DX2 ! ! A3 A(3,1,4) 121.8204 estimate D2E/DX2 ! ! A4 A(1,4,5) 119.6953 estimate D2E/DX2 ! ! A5 A(1,4,6) 124.7663 estimate D2E/DX2 ! ! A6 A(5,4,6) 115.5321 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.4737 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.8822 estimate D2E/DX2 ! ! A9 A(4,6,9) 110.8763 estimate D2E/DX2 ! ! A10 A(7,6,8) 107.9257 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.01 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.6155 estimate D2E/DX2 ! ! A13 A(6,9,10) 108.603 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.0546 estimate D2E/DX2 ! ! A15 A(6,9,12) 115.1476 estimate D2E/DX2 ! ! A16 A(10,9,11) 106.4242 estimate D2E/DX2 ! ! A17 A(10,9,12) 108.8085 estimate D2E/DX2 ! ! A18 A(11,9,12) 108.4552 estimate D2E/DX2 ! ! A19 A(9,12,13) 114.3063 estimate D2E/DX2 ! ! A20 A(9,12,14) 126.8153 estimate D2E/DX2 ! ! A21 A(13,12,14) 118.8783 estimate D2E/DX2 ! ! A22 A(12,14,15) 121.194 estimate D2E/DX2 ! ! A23 A(12,14,16) 122.8169 estimate D2E/DX2 ! ! A24 A(15,14,16) 115.989 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -0.1579 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -179.2029 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 179.9756 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 0.9306 estimate D2E/DX2 ! ! D5 D(1,4,6,7) -125.2 estimate D2E/DX2 ! ! D6 D(1,4,6,8) -6.8388 estimate D2E/DX2 ! ! D7 D(1,4,6,9) 114.493 estimate D2E/DX2 ! ! D8 D(5,4,6,7) 55.7193 estimate D2E/DX2 ! ! D9 D(5,4,6,8) 174.0805 estimate D2E/DX2 ! ! D10 D(5,4,6,9) -64.5877 estimate D2E/DX2 ! ! D11 D(4,6,9,10) -59.3991 estimate D2E/DX2 ! ! D12 D(4,6,9,11) 56.1882 estimate D2E/DX2 ! ! D13 D(4,6,9,12) 178.3374 estimate D2E/DX2 ! ! D14 D(7,6,9,10) -179.9814 estimate D2E/DX2 ! ! D15 D(7,6,9,11) -64.3941 estimate D2E/DX2 ! ! D16 D(7,6,9,12) 57.7551 estimate D2E/DX2 ! ! D17 D(8,6,9,10) 62.0896 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 177.6769 estimate D2E/DX2 ! ! D19 D(8,6,9,12) -60.1739 estimate D2E/DX2 ! ! D20 D(6,9,12,13) -120.1333 estimate D2E/DX2 ! ! D21 D(6,9,12,14) 60.0 estimate D2E/DX2 ! ! D22 D(10,9,12,13) 117.7136 estimate D2E/DX2 ! ! D23 D(10,9,12,14) -62.1531 estimate D2E/DX2 ! ! D24 D(11,9,12,13) 2.3377 estimate D2E/DX2 ! ! D25 D(11,9,12,14) -177.529 estimate D2E/DX2 ! ! D26 D(9,12,14,15) 179.9051 estimate D2E/DX2 ! ! D27 D(9,12,14,16) -0.0621 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 0.0439 estimate D2E/DX2 ! ! D29 D(13,12,14,16) -179.9234 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 -2.751355 -0.292233 0.583373 2 1 0 -3.754036 0.087416 0.634529 3 1 0 -2.637919 -1.287812 0.195127 4 6 0 -1.717734 0.421087 0.976816 5 1 0 -1.870829 1.415779 1.360174 6 6 0 -0.281217 -0.039838 0.918354 7 1 0 0.166100 0.043432 1.904324 8 1 0 -0.240036 -1.081062 0.620208 9 6 0 0.531235 0.816559 -0.076355 10 1 0 0.078067 0.728770 -1.059993 11 1 0 0.449870 1.863444 0.207423 12 6 0 1.998372 0.461442 -0.181677 13 1 0 2.668332 1.265099 0.073030 14 6 0 2.505297 -0.697714 -0.545585 15 1 0 3.566788 -0.850785 -0.590562 16 1 0 1.897210 -1.539745 -0.813497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073368 0.000000 3 H 1.074607 1.824841 0.000000 4 C 1.316053 2.091655 2.092395 0.000000 5 H 2.072692 2.416107 3.042231 1.076946 0.000000 6 C 2.505493 3.486720 2.763067 1.509785 2.200203 7 H 3.220113 4.120895 3.543457 2.133477 2.515655 8 H 2.632552 3.703207 2.444030 2.137104 3.072662 9 C 3.527046 4.404605 3.813872 2.514643 2.862271 10 H 3.427642 4.238838 3.608117 2.732793 3.182355 11 H 3.877643 4.583613 4.411916 2.714933 2.629617 12 C 4.869623 5.822051 4.969614 3.892708 4.273030 13 H 5.662044 6.553550 5.889699 4.557056 4.720533 14 C 5.391785 6.417814 5.229678 4.626382 5.220081 15 H 6.450506 7.481679 6.269504 5.656899 6.205672 16 H 5.011655 6.056485 4.652761 4.485299 5.259096 6 7 8 9 10 6 C 0.000000 7 H 1.085894 0.000000 8 H 1.083852 1.754534 0.000000 9 C 1.543677 2.157345 2.163568 0.000000 10 H 2.152603 3.043783 2.489931 1.086559 0.000000 11 H 2.159257 2.504484 3.052290 1.087712 1.741282 12 C 2.580286 2.807731 2.834221 1.513173 2.128491 13 H 3.334257 3.332758 3.776570 2.188764 2.877648 14 C 3.215677 3.467448 3.007138 2.531821 2.861977 15 H 4.212078 4.311469 4.001362 3.501289 3.858307 16 H 3.161420 3.590229 2.614139 2.821602 2.918254 11 12 13 14 15 11 H 0.000000 12 C 2.124822 0.000000 13 H 2.301663 1.076841 0.000000 14 C 3.369173 1.316451 2.064437 0.000000 15 H 4.209394 2.085439 2.392602 1.073414 0.000000 16 H 3.836504 2.100995 3.041005 1.072643 1.819850 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 2.777347 0.531163 -0.264562 2 1 0 3.771418 0.226305 -0.531028 3 1 0 2.549768 1.574227 -0.387065 4 6 0 1.886739 -0.324689 0.189674 5 1 0 2.151588 -1.362863 0.298590 6 6 0 0.468117 0.028060 0.567208 7 1 0 0.274455 -0.292307 1.586534 8 1 0 0.331318 1.102354 0.523483 9 6 0 -0.540012 -0.661566 -0.376737 10 1 0 -0.340218 -0.336836 -1.394206 11 1 0 -0.367569 -1.735343 -0.357147 12 6 0 -1.997142 -0.404562 -0.059857 13 1 0 -2.566352 -1.292057 0.159093 14 6 0 -2.604445 0.763119 -0.032482 15 1 0 -3.648676 0.841284 0.203501 16 1 0 -2.099361 1.686093 -0.241219 --------------------------------------------------------------------- Rotational constants (GHZ): 11.1227455 1.5149465 1.4268966 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 214.3246415101 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) = -231.688583676 A.U. after 12 cycles Convg = 0.3244D-08 -V/T = 2.0017 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17234 -11.17213 -11.16763 -11.16720 -11.15773 Alpha occ. eigenvalues -- -11.15714 -1.09847 -1.05235 -0.97551 -0.87239 Alpha occ. eigenvalues -- -0.76033 -0.74692 -0.65709 -0.64407 -0.60267 Alpha occ. eigenvalues -- -0.58682 -0.55070 -0.52589 -0.50817 -0.47675 Alpha occ. eigenvalues -- -0.45789 -0.37055 -0.35374 Alpha virt. eigenvalues -- 0.17930 0.19435 0.27072 0.28715 0.29970 Alpha virt. eigenvalues -- 0.32612 0.33971 0.34570 0.37189 0.37903 Alpha virt. eigenvalues -- 0.38681 0.40887 0.45304 0.51246 0.52902 Alpha virt. eigenvalues -- 0.57891 0.61022 0.85883 0.89077 0.92396 Alpha virt. eigenvalues -- 0.95001 0.98259 0.99509 1.01819 1.05021 Alpha virt. eigenvalues -- 1.08482 1.10117 1.12037 1.12206 1.14077 Alpha virt. eigenvalues -- 1.19294 1.23650 1.25142 1.30597 1.33292 Alpha virt. eigenvalues -- 1.35092 1.37563 1.38442 1.39645 1.42582 Alpha virt. eigenvalues -- 1.44083 1.45942 1.61845 1.63447 1.71922 Alpha virt. eigenvalues -- 1.74629 1.83059 1.99801 2.13734 2.23391 Alpha virt. eigenvalues -- 2.52550 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.194447 0.396157 0.399720 0.543538 -0.040874 -0.078796 2 H 0.396157 0.466173 -0.021624 -0.051246 -0.002111 0.002603 3 H 0.399720 -0.021624 0.469255 -0.054764 0.002312 -0.001955 4 C 0.543538 -0.051246 -0.054764 5.285130 0.397906 0.267591 5 H -0.040874 -0.002111 0.002312 0.397906 0.459680 -0.040204 6 C -0.078796 0.002603 -0.001955 0.267591 -0.040204 5.440910 7 H 0.001017 -0.000062 0.000059 -0.047027 -0.000552 0.386017 8 H 0.001871 0.000054 0.002265 -0.049709 0.002192 0.392651 9 C 0.000909 -0.000072 0.000058 -0.087851 -0.000182 0.238447 10 H 0.000919 -0.000013 0.000070 0.000913 0.000204 -0.044827 11 H 0.000215 0.000000 0.000004 -0.000618 0.001607 -0.045217 12 C -0.000040 0.000001 -0.000001 0.004504 -0.000053 -0.068284 13 H 0.000000 0.000000 0.000000 -0.000049 0.000001 0.001990 14 C 0.000000 0.000000 -0.000001 -0.000018 0.000000 -0.000539 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000001 -0.000014 0.000000 0.000590 7 8 9 10 11 12 1 C 0.001017 0.001871 0.000909 0.000919 0.000215 -0.000040 2 H -0.000062 0.000054 -0.000072 -0.000013 0.000000 0.000001 3 H 0.000059 0.002265 0.000058 0.000070 0.000004 -0.000001 4 C -0.047027 -0.049709 -0.087851 0.000913 -0.000618 0.004504 5 H -0.000552 0.002192 -0.000182 0.000204 0.001607 -0.000053 6 C 0.386017 0.392651 0.238447 -0.044827 -0.045217 -0.068284 7 H 0.502738 -0.022028 -0.048939 0.003227 -0.001332 0.000432 8 H -0.022028 0.492751 -0.042295 -0.001294 0.002912 -0.001744 9 C -0.048939 -0.042295 5.472658 0.383843 0.389166 0.262446 10 H 0.003227 -0.001294 0.383843 0.491014 -0.025125 -0.046073 11 H -0.001332 0.002912 0.389166 -0.025125 0.511432 -0.044846 12 C 0.000432 -0.001744 0.262446 -0.046073 -0.044846 5.270565 13 H 0.000059 0.000016 -0.041137 0.001881 -0.003065 0.404940 14 C 0.000843 0.001583 -0.079748 -0.001611 0.003056 0.539575 15 H -0.000009 -0.000013 0.002315 -0.000034 -0.000052 -0.050335 16 H 0.000019 0.000946 -0.001534 0.000598 0.000016 -0.053289 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 -0.000001 0.000000 0.000001 4 C -0.000049 -0.000018 0.000000 -0.000014 5 H 0.000001 0.000000 0.000000 0.000000 6 C 0.001990 -0.000539 0.000000 0.000590 7 H 0.000059 0.000843 -0.000009 0.000019 8 H 0.000016 0.001583 -0.000013 0.000946 9 C -0.041137 -0.079748 0.002315 -0.001534 10 H 0.001881 -0.001611 -0.000034 0.000598 11 H -0.003065 0.003056 -0.000052 0.000016 12 C 0.404940 0.539575 -0.050335 -0.053289 13 H 0.458068 -0.044432 -0.002515 0.002302 14 C -0.044432 5.207397 0.397041 0.399027 15 H -0.002515 0.397041 0.464300 -0.022173 16 H 0.002302 0.399027 -0.022173 0.468866 Mulliken atomic charges: 1 1 C -0.419083 2 H 0.210141 3 H 0.204600 4 C -0.208287 5 H 0.220072 6 C -0.450977 7 H 0.225537 8 H 0.219842 9 C -0.448084 10 H 0.236307 11 H 0.211845 12 C -0.217796 13 H 0.221938 14 C -0.422174 15 H 0.211474 16 H 0.204645 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.004343 4 C 0.011785 6 C -0.005598 9 C 0.000068 12 C 0.004142 14 C -0.006055 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 864.7587 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0257 Y= -0.2507 Z= 0.0182 Tot= 0.2527 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.6253 YY= -36.2209 ZZ= -41.9037 XY= -0.1344 XZ= -1.4137 YZ= -0.9690 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2913 YY= 2.6958 ZZ= -2.9871 XY= -0.1344 XZ= -1.4137 YZ= -0.9690 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.1543 YYY= 0.5627 ZZZ= 0.6301 XYY= -0.3965 XXY= -0.6620 XXZ= -1.1161 XZZ= 0.5738 YZZ= -0.8325 YYZ= -0.2532 XYZ= -0.9528 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -914.3616 YYYY= -136.2950 ZZZZ= -83.7575 XXXY= -6.8300 XXXZ= -31.6530 YYYX= 0.8039 YYYZ= -2.7240 ZZZX= -0.3880 ZZZY= -1.5097 XXYY= -175.1134 XXZZ= -196.6510 YYZZ= -40.6515 XXYZ= -4.3925 YYXZ= -0.9553 ZZXY= 0.4485 N-N= 2.143246415101D+02 E-N=-9.668457173312D+02 KE= 2.312882397008D+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 -0.000042788 0.000206135 0.000001914 2 1 -0.000044055 -0.000060024 -0.000007427 3 1 -0.000012685 -0.000033990 0.000024640 4 6 -0.000122188 -0.000326563 -0.000116668 5 1 -0.000035342 0.000041273 -0.000038006 6 6 0.000234197 -0.002137190 0.002497833 7 1 0.000809331 -0.000606753 -0.000359919 8 1 0.000385058 0.000173364 0.000508225 9 6 -0.002379406 0.004931462 -0.008771672 10 1 -0.001555452 -0.000274280 0.001097484 11 1 -0.000917170 -0.002416881 0.000189822 12 6 0.004567467 0.002286969 0.005567748 13 1 0.001723698 -0.001768451 -0.000345471 14 6 -0.000900750 0.000887490 0.000302350 15 1 -0.000014644 -0.000165792 -0.000111042 16 1 -0.001695271 -0.000736769 -0.000439811 ------------------------------------------------------------------- Cartesian Forces: Max 0.008771672 RMS 0.002034256 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008326911 RMS 0.001835616 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00592 0.00637 0.01683 0.01709 Eigenvalues --- 0.03194 0.03194 0.03199 0.03199 0.03766 Eigenvalues --- 0.04254 0.05301 0.05429 0.09045 0.09737 Eigenvalues --- 0.12622 0.13092 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21954 0.21988 Eigenvalues --- 0.22000 0.22000 0.28196 0.31034 0.31372 Eigenvalues --- 0.35078 0.35213 0.35292 0.35533 0.36366 Eigenvalues --- 0.36379 0.36654 0.36802 0.36808 0.36898 Eigenvalues --- 0.62824 0.62925 RFO step: Lambda=-1.16950840D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03880246 RMS(Int)= 0.00083018 Iteration 2 RMS(Cart)= 0.00115378 RMS(Int)= 0.00010757 Iteration 3 RMS(Cart)= 0.00000109 RMS(Int)= 0.00010757 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010757 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02837 0.00002 0.00000 0.00005 0.00005 2.02842 R2 2.03071 0.00002 0.00000 0.00006 0.00006 2.03077 R3 2.48698 0.00001 0.00000 0.00002 0.00002 2.48700 R4 2.03513 0.00003 0.00000 0.00008 0.00008 2.03521 R5 2.85308 0.00019 0.00000 0.00059 0.00059 2.85367 R6 2.05204 -0.00004 0.00000 -0.00011 -0.00011 2.05193 R7 2.04818 -0.00029 0.00000 -0.00082 -0.00082 2.04736 R8 2.91713 0.00252 0.00000 0.00891 0.00891 2.92604 R9 2.05330 -0.00032 0.00000 -0.00091 -0.00091 2.05239 R10 2.05548 -0.00221 0.00000 -0.00627 -0.00627 2.04920 R11 2.85948 0.00310 0.00000 0.00997 0.00997 2.86945 R12 2.03493 -0.00033 0.00000 -0.00090 -0.00090 2.03403 R13 2.48773 -0.00092 0.00000 -0.00147 -0.00147 2.48627 R14 2.02846 0.00001 0.00000 0.00004 0.00004 2.02850 R15 2.02700 0.00165 0.00000 0.00446 0.00446 2.03146 A1 2.03031 -0.00005 0.00000 -0.00034 -0.00034 2.02997 A2 2.12670 0.00009 0.00000 0.00053 0.00053 2.12724 A3 2.12617 -0.00003 0.00000 -0.00020 -0.00020 2.12597 A4 2.08908 -0.00011 0.00000 -0.00056 -0.00056 2.08852 A5 2.17758 0.00015 0.00000 0.00066 0.00066 2.17824 A6 2.01642 -0.00004 0.00000 -0.00011 -0.00011 2.01630 A7 1.91068 0.00053 0.00000 0.00676 0.00676 1.91744 A8 1.91781 -0.00002 0.00000 0.00172 0.00173 1.91953 A9 1.93516 0.00033 0.00000 0.00315 0.00315 1.93830 A10 1.88366 -0.00031 0.00000 -0.00695 -0.00697 1.87669 A11 1.90258 -0.00054 0.00000 -0.00434 -0.00436 1.89822 A12 1.91315 -0.00001 0.00000 -0.00064 -0.00065 1.91250 A13 1.89548 0.00120 0.00000 0.00089 0.00117 1.89665 A14 1.90336 0.00119 0.00000 -0.00516 -0.00519 1.89818 A15 2.00970 -0.00833 0.00000 -0.04071 -0.04075 1.96895 A16 1.85745 -0.00082 0.00000 0.00784 0.00756 1.86501 A17 1.89907 0.00395 0.00000 0.02633 0.02616 1.92523 A18 1.89290 0.00330 0.00000 0.01437 0.01387 1.90677 A19 1.99502 0.00612 0.00000 0.03191 0.03191 2.02693 A20 2.21334 -0.00723 0.00000 -0.03271 -0.03271 2.18064 A21 2.07482 0.00111 0.00000 0.00079 0.00079 2.07561 A22 2.11524 0.00088 0.00000 0.00548 0.00547 2.12071 A23 2.14356 -0.00138 0.00000 -0.00855 -0.00856 2.13500 A24 2.02439 0.00049 0.00000 0.00307 0.00306 2.02745 D1 -0.00276 -0.00002 0.00000 -0.00096 -0.00096 -0.00372 D2 -3.12768 -0.00001 0.00000 -0.00006 -0.00006 -3.12774 D3 3.14117 0.00002 0.00000 0.00050 0.00050 -3.14152 D4 0.01624 0.00004 0.00000 0.00140 0.00140 0.01764 D5 -2.18515 -0.00001 0.00000 0.00367 0.00368 -2.18147 D6 -0.11936 -0.00008 0.00000 0.00029 0.00029 -0.11907 D7 1.99828 0.00012 0.00000 0.00270 0.00270 2.00098 D8 0.97249 0.00001 0.00000 0.00455 0.00456 0.97704 D9 3.03828 -0.00006 0.00000 0.00117 0.00117 3.03945 D10 -1.12727 0.00013 0.00000 0.00358 0.00357 -1.12369 D11 -1.03671 0.00007 0.00000 -0.00658 -0.00651 -1.04321 D12 0.98067 0.00039 0.00000 0.00043 0.00030 0.98097 D13 3.11258 -0.00022 0.00000 -0.01335 -0.01330 3.09928 D14 -3.14127 -0.00044 0.00000 -0.01411 -0.01403 3.12789 D15 -1.12389 -0.00012 0.00000 -0.00710 -0.00723 -1.13112 D16 1.00802 -0.00073 0.00000 -0.02089 -0.02082 0.98720 D17 1.08367 0.00026 0.00000 -0.00279 -0.00272 1.08095 D18 3.10105 0.00058 0.00000 0.00422 0.00408 3.10513 D19 -1.05023 -0.00004 0.00000 -0.00957 -0.00951 -1.05975 D20 -2.09672 0.00033 0.00000 0.03159 0.03152 -2.06521 D21 1.04720 0.00037 0.00000 0.03372 0.03365 1.08085 D22 2.05449 0.00154 0.00000 0.03858 0.03886 2.09335 D23 -1.08478 0.00158 0.00000 0.04071 0.04100 -1.04378 D24 0.04080 -0.00136 0.00000 0.00765 0.00742 0.04823 D25 -3.09846 -0.00132 0.00000 0.00977 0.00956 -3.08890 D26 3.13994 -0.00007 0.00000 -0.00256 -0.00255 3.13739 D27 -0.00108 0.00014 0.00000 0.00385 0.00386 0.00278 D28 0.00077 -0.00003 0.00000 -0.00038 -0.00039 0.00037 D29 -3.14026 0.00018 0.00000 0.00603 0.00602 -3.13424 Item Value Threshold Converged? Maximum Force 0.008327 0.000450 NO RMS Force 0.001836 0.000300 NO Maximum Displacement 0.134552 0.001800 NO RMS Displacement 0.038682 0.001200 NO Predicted change in Energy=-5.930206D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.736705 -0.312382 0.589637 2 1 0 -3.744220 0.053074 0.649101 3 1 0 -2.613041 -1.307531 0.203334 4 6 0 -1.709431 0.415796 0.972373 5 1 0 -1.873207 1.409305 1.354503 6 6 0 -0.266727 -0.024714 0.901993 7 1 0 0.193333 0.060851 1.881818 8 1 0 -0.211405 -1.065252 0.605316 9 6 0 0.531873 0.843858 -0.100675 10 1 0 0.078892 0.746225 -1.082936 11 1 0 0.437073 1.885020 0.187249 12 6 0 2.003082 0.472706 -0.159568 13 1 0 2.698279 1.243503 0.125269 14 6 0 2.470168 -0.699593 -0.531789 15 1 0 3.524174 -0.901379 -0.556548 16 1 0 1.826008 -1.505647 -0.833387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073396 0.000000 3 H 1.074638 1.824697 0.000000 4 C 1.316063 2.091993 2.092317 0.000000 5 H 2.072403 2.416122 3.041997 1.076989 0.000000 6 C 2.506214 3.487543 2.763862 1.510098 2.200444 7 H 3.223997 4.126012 3.544787 2.138595 2.523287 8 H 2.635185 3.705853 2.447068 2.138297 3.073483 9 C 3.535113 4.412762 3.822483 2.521530 2.867347 10 H 3.441763 4.254009 3.622003 2.744372 3.192409 11 H 3.881154 4.588305 4.415409 2.717079 2.631763 12 C 4.862433 5.819065 4.960800 3.881660 4.265588 13 H 5.672342 6.572466 5.892706 4.564054 4.736770 14 C 5.340323 6.370213 5.171944 4.579917 5.183671 15 H 6.392125 7.429274 6.197402 5.609204 6.174390 16 H 4.926178 5.971166 4.562806 4.410448 5.193072 6 7 8 9 10 6 C 0.000000 7 H 1.085834 0.000000 8 H 1.083419 1.749680 0.000000 9 C 1.548393 2.158238 2.166930 0.000000 10 H 2.157254 3.045095 2.493174 1.086076 0.000000 11 H 2.157146 2.501713 3.049493 1.084392 1.743135 12 C 2.554677 2.758999 2.802555 1.518446 2.151727 13 H 3.317067 3.280074 3.745271 2.214516 2.927154 14 C 3.162560 3.404079 2.935566 2.514972 2.848219 15 H 4.155335 4.238634 3.915525 3.493928 3.855081 16 H 3.095844 3.534386 2.532759 2.780616 2.861052 11 12 13 14 15 11 H 0.000000 12 C 2.137124 0.000000 13 H 2.351263 1.076364 0.000000 14 C 3.366112 1.315675 2.063827 0.000000 15 H 4.224623 2.087923 2.397393 1.073434 0.000000 16 H 3.803612 2.097443 3.039359 1.075000 1.823608 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 2.768177 0.534943 -0.250054 2 1 0 3.767339 0.235687 -0.503627 3 1 0 2.536844 1.576910 -0.375090 4 6 0 1.876365 -0.325262 0.193502 5 1 0 2.145605 -1.362001 0.305703 6 6 0 0.450721 0.019384 0.552883 7 1 0 0.240349 -0.295590 1.570513 8 1 0 0.306333 1.092155 0.506939 9 6 0 -0.548175 -0.679933 -0.401414 10 1 0 -0.345486 -0.353169 -1.417143 11 1 0 -0.367548 -1.748798 -0.372992 12 6 0 -1.997430 -0.407335 -0.039435 13 1 0 -2.589520 -1.266231 0.225679 14 6 0 -2.562105 0.780990 -0.034161 15 1 0 -3.594998 0.910120 0.227980 16 1 0 -2.024237 1.674198 -0.295893 --------------------------------------------------------------------- Rotational constants (GHZ): 10.9427598 1.5358054 1.4421414 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 214.6722937667 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) = -231.689269015 A.U. after 11 cycles Convg = 0.3118D-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 -0.000045707 -0.000006164 0.000021627 2 1 -0.000003583 0.000004142 -0.000056274 3 1 -0.000007260 -0.000025500 0.000000900 4 6 0.000339360 -0.000263015 0.000275433 5 1 -0.000044988 0.000037455 -0.000012888 6 6 -0.001197766 -0.000751305 0.001590160 7 1 0.000075335 0.000156949 -0.000139494 8 1 0.000065649 0.000191256 -0.000123586 9 6 -0.000044586 0.001096581 -0.002174147 10 1 0.000727856 -0.000618493 0.000701055 11 1 -0.000133914 -0.000009484 -0.000010117 12 6 0.000666503 0.001715344 0.000380231 13 1 -0.000398095 -0.000433699 0.000424570 14 6 0.000088399 -0.000950897 -0.000977133 15 1 -0.000102720 -0.000398927 0.000308612 16 1 0.000015516 0.000255758 -0.000208950 ------------------------------------------------------------------- Cartesian Forces: Max 0.002174147 RMS 0.000621764 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001797988 RMS 0.000425562 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -6.85D-04 DEPred=-5.93D-04 R= 1.16D+00 SS= 1.41D+00 RLast= 1.09D-01 DXNew= 5.0454D-01 3.2576D-01 Trust test= 1.16D+00 RLast= 1.09D-01 DXMaxT set to 3.26D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00519 0.00637 0.01666 0.01709 Eigenvalues --- 0.03169 0.03199 0.03199 0.03202 0.04026 Eigenvalues --- 0.04221 0.05277 0.05444 0.09036 0.09519 Eigenvalues --- 0.12640 0.12848 0.15797 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16322 0.19942 0.21963 Eigenvalues --- 0.22000 0.22737 0.28202 0.31090 0.31434 Eigenvalues --- 0.35033 0.35291 0.35451 0.35532 0.36366 Eigenvalues --- 0.36390 0.36654 0.36802 0.36808 0.37057 Eigenvalues --- 0.62925 0.63309 RFO step: Lambda=-2.81248879D-04 EMin= 2.30303402D-03 Quartic linear search produced a step of 0.19609. Iteration 1 RMS(Cart)= 0.04352199 RMS(Int)= 0.00127101 Iteration 2 RMS(Cart)= 0.00170807 RMS(Int)= 0.00003024 Iteration 3 RMS(Cart)= 0.00000177 RMS(Int)= 0.00003023 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02842 0.00000 0.00001 0.00001 0.00002 2.02844 R2 2.03077 0.00002 0.00001 0.00008 0.00009 2.03086 R3 2.48700 0.00007 0.00000 0.00013 0.00014 2.48713 R4 2.03521 0.00004 0.00002 0.00012 0.00014 2.03535 R5 2.85367 -0.00029 0.00012 -0.00108 -0.00096 2.85271 R6 2.05193 -0.00008 -0.00002 -0.00028 -0.00030 2.05163 R7 2.04736 -0.00015 -0.00016 -0.00052 -0.00068 2.04668 R8 2.92604 0.00180 0.00175 0.00791 0.00966 2.93570 R9 2.05239 -0.00088 -0.00018 -0.00302 -0.00320 2.04919 R10 2.04920 0.00000 -0.00123 -0.00023 -0.00146 2.04775 R11 2.86945 0.00022 0.00195 0.00120 0.00315 2.87260 R12 2.03403 -0.00046 -0.00018 -0.00152 -0.00170 2.03233 R13 2.48627 0.00122 -0.00029 0.00227 0.00198 2.48824 R14 2.02850 -0.00003 0.00001 -0.00011 -0.00010 2.02840 R15 2.03146 -0.00014 0.00087 -0.00030 0.00058 2.03203 A1 2.02997 -0.00002 -0.00007 -0.00015 -0.00022 2.02975 A2 2.12724 0.00002 0.00010 0.00016 0.00027 2.12750 A3 2.12597 0.00000 -0.00004 -0.00001 -0.00005 2.12592 A4 2.08852 -0.00003 -0.00011 -0.00026 -0.00037 2.08815 A5 2.17824 -0.00003 0.00013 -0.00016 -0.00003 2.17822 A6 2.01630 0.00006 -0.00002 0.00038 0.00036 2.01667 A7 1.91744 -0.00011 0.00133 0.00021 0.00154 1.91897 A8 1.91953 -0.00012 0.00034 0.00029 0.00063 1.92017 A9 1.93830 0.00065 0.00062 0.00365 0.00426 1.94257 A10 1.87669 0.00018 -0.00137 0.00069 -0.00068 1.87601 A11 1.89822 -0.00032 -0.00086 -0.00283 -0.00370 1.89452 A12 1.91250 -0.00029 -0.00013 -0.00215 -0.00229 1.91021 A13 1.89665 0.00052 0.00023 0.00372 0.00400 1.90065 A14 1.89818 -0.00020 -0.00102 -0.00249 -0.00352 1.89466 A15 1.96895 -0.00065 -0.00799 -0.00615 -0.01417 1.95478 A16 1.86501 0.00012 0.00148 0.00513 0.00655 1.87155 A17 1.92523 -0.00022 0.00513 -0.00321 0.00187 1.92710 A18 1.90677 0.00047 0.00272 0.00361 0.00617 1.91293 A19 2.02693 0.00053 0.00626 0.00375 0.00999 2.03692 A20 2.18064 -0.00127 -0.00641 -0.00799 -0.01442 2.16622 A21 2.07561 0.00074 0.00016 0.00428 0.00442 2.08003 A22 2.12071 0.00046 0.00107 0.00365 0.00472 2.12543 A23 2.13500 -0.00034 -0.00168 -0.00279 -0.00447 2.13053 A24 2.02745 -0.00013 0.00060 -0.00084 -0.00024 2.02722 D1 -0.00372 0.00003 -0.00019 0.00056 0.00037 -0.00335 D2 -3.12774 0.00006 -0.00001 0.00282 0.00280 -3.12493 D3 -3.14152 -0.00001 0.00010 -0.00077 -0.00067 3.14100 D4 0.01764 0.00003 0.00028 0.00149 0.00177 0.01941 D5 -2.18147 -0.00005 0.00072 -0.00095 -0.00022 -2.18169 D6 -0.11907 0.00002 0.00006 0.00020 0.00026 -0.11881 D7 2.00098 0.00000 0.00053 0.00011 0.00063 2.00161 D8 0.97704 -0.00002 0.00089 0.00123 0.00213 0.97917 D9 3.03945 0.00005 0.00023 0.00238 0.00261 3.04205 D10 -1.12369 0.00003 0.00070 0.00229 0.00299 -1.12071 D11 -1.04321 -0.00023 -0.00128 -0.00225 -0.00351 -1.04673 D12 0.98097 0.00009 0.00006 0.00451 0.00452 0.98549 D13 3.09928 0.00012 -0.00261 0.00331 0.00073 3.10001 D14 3.12789 -0.00028 -0.00275 -0.00295 -0.00567 3.12221 D15 -1.13112 0.00003 -0.00142 0.00382 0.00236 -1.12876 D16 0.98720 0.00006 -0.00408 0.00261 -0.00143 0.98576 D17 1.08095 -0.00015 -0.00053 -0.00093 -0.00146 1.07949 D18 3.10513 0.00017 0.00080 0.00583 0.00658 3.11170 D19 -1.05975 0.00020 -0.00187 0.00462 0.00278 -1.05697 D20 -2.06521 0.00063 0.00618 0.08664 0.09283 -1.97238 D21 1.08085 0.00050 0.00660 0.07711 0.08370 1.16455 D22 2.09335 0.00058 0.00762 0.08845 0.09613 2.18949 D23 -1.04378 0.00044 0.00804 0.07891 0.08701 -0.95677 D24 0.04823 0.00028 0.00146 0.08193 0.08333 0.13155 D25 -3.08890 0.00014 0.00187 0.07240 0.07421 -3.01470 D26 3.13739 0.00043 -0.00050 0.01839 0.01789 -3.12791 D27 0.00278 0.00031 0.00076 0.01386 0.01461 0.01739 D28 0.00037 0.00030 -0.00008 0.00861 0.00854 0.00891 D29 -3.13424 0.00017 0.00118 0.00408 0.00527 -3.12897 Item Value Threshold Converged? Maximum Force 0.001798 0.000450 NO RMS Force 0.000426 0.000300 NO Maximum Displacement 0.197614 0.001800 NO RMS Displacement 0.043416 0.001200 NO Predicted change in Energy=-1.710206D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.732420 -0.324697 0.599337 2 1 0 -3.743301 0.033406 0.644948 3 1 0 -2.598576 -1.327963 0.238104 4 6 0 -1.712953 0.421621 0.967991 5 1 0 -1.887171 1.422993 1.324316 6 6 0 -0.266581 -0.007010 0.911963 7 1 0 0.191140 0.105110 1.890027 8 1 0 -0.200215 -1.053150 0.639566 9 6 0 0.535438 0.845342 -0.109625 10 1 0 0.094734 0.721922 -1.092701 11 1 0 0.434395 1.890376 0.158570 12 6 0 2.007154 0.465798 -0.136857 13 1 0 2.703282 1.203616 0.220428 14 6 0 2.462835 -0.694606 -0.560618 15 1 0 3.510537 -0.927828 -0.551802 16 1 0 1.809846 -1.461091 -0.937960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073406 0.000000 3 H 1.074683 1.824621 0.000000 4 C 1.316135 2.092219 2.092393 0.000000 5 H 2.072309 2.416136 3.041991 1.077063 0.000000 6 C 2.505798 3.487193 2.763549 1.509588 2.200285 7 H 3.224564 4.127371 3.544723 2.139135 2.525118 8 H 2.635209 3.705954 2.447209 2.138035 3.073433 9 C 3.542670 4.419981 3.829649 2.529043 2.873830 10 H 3.457051 4.268957 3.636893 2.757602 3.203345 11 H 3.889671 4.597613 4.423001 2.724611 2.639522 12 C 4.861113 5.819443 4.956906 3.880959 4.268140 13 H 5.659167 6.565672 5.875279 4.546812 4.726411 14 C 5.336010 6.363923 5.163040 4.584738 5.192279 15 H 6.376785 7.414469 6.172950 5.604965 6.179112 16 H 4.928169 5.964609 4.564541 4.425762 5.206128 6 7 8 9 10 6 C 0.000000 7 H 1.085674 0.000000 8 H 1.083058 1.748822 0.000000 9 C 1.553505 2.159882 2.169503 0.000000 10 H 2.163462 3.047363 2.497724 1.084385 0.000000 11 H 2.158481 2.498857 3.049333 1.083621 1.745375 12 C 2.548223 2.745226 2.789716 1.520113 2.153274 13 H 3.280842 3.210162 3.701212 2.221901 2.959875 14 C 3.176633 3.435959 2.942929 2.507927 2.810261 15 H 4.154170 4.248281 3.899326 3.491542 3.831704 16 H 3.138171 3.615344 2.587537 2.762226 2.780486 11 12 13 14 15 11 H 0.000000 12 C 2.142491 0.000000 13 H 2.371353 1.075464 0.000000 14 C 3.363619 1.316722 2.066663 0.000000 15 H 4.231967 2.091538 2.406461 1.073382 0.000000 16 H 3.785046 2.096091 3.039861 1.075305 1.823688 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 2.765450 0.553324 -0.228378 2 1 0 3.763840 0.272296 -0.504858 3 1 0 2.529546 1.599654 -0.295377 4 6 0 1.879502 -0.333160 0.173430 5 1 0 2.153352 -1.373452 0.226960 6 6 0 0.454796 -0.014433 0.557466 7 1 0 0.249397 -0.383317 1.557678 8 1 0 0.305042 1.058159 0.569028 9 6 0 -0.554478 -0.667000 -0.426862 10 1 0 -0.367011 -0.287293 -1.425146 11 1 0 -0.372120 -1.734913 -0.450105 12 6 0 -1.995892 -0.404454 -0.021719 13 1 0 -2.571068 -1.255481 0.296947 14 6 0 -2.562071 0.784246 -0.035513 15 1 0 -3.580690 0.928785 0.270546 16 1 0 -2.034130 1.664423 -0.356212 --------------------------------------------------------------------- Rotational constants (GHZ): 10.8668456 1.5355583 1.4422957 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 214.5803520848 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) = -231.689576898 A.U. after 11 cycles Convg = 0.3042D-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 0.000019645 -0.000067970 -0.000041782 2 1 0.000013364 -0.000004567 0.000057383 3 1 0.000004210 0.000002929 -0.000001328 4 6 0.000371982 0.000314813 -0.000035187 5 1 -0.000068912 -0.000012375 0.000018929 6 6 -0.000431670 0.000197570 0.000408717 7 1 -0.000065809 0.000192724 0.000100322 8 1 0.000241868 0.000028083 -0.000338221 9 6 0.000616140 -0.000399297 0.000548499 10 1 0.000124660 -0.000731502 0.000188502 11 1 0.000088700 0.000633034 -0.000454202 12 6 -0.000664913 -0.000549568 -0.000820488 13 1 -0.000503338 -0.000017997 0.001050848 14 6 0.000137323 0.000208650 -0.000640262 15 1 -0.000016547 -0.000004086 -0.000021596 16 1 0.000133298 0.000209561 -0.000020135 ------------------------------------------------------------------- Cartesian Forces: Max 0.001050848 RMS 0.000360073 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000935539 RMS 0.000294451 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.08D-04 DEPred=-1.71D-04 R= 1.80D+00 SS= 1.41D+00 RLast= 2.16D-01 DXNew= 5.4786D-01 6.4710D-01 Trust test= 1.80D+00 RLast= 2.16D-01 DXMaxT set to 5.48D-01 ITU= 1 1 0 Eigenvalues --- 0.00020 0.00230 0.00637 0.01680 0.01723 Eigenvalues --- 0.03185 0.03199 0.03199 0.03498 0.04116 Eigenvalues --- 0.04197 0.05428 0.05624 0.09040 0.09450 Eigenvalues --- 0.12680 0.13189 0.15950 0.15998 0.16000 Eigenvalues --- 0.16000 0.16082 0.16405 0.21957 0.21991 Eigenvalues --- 0.22554 0.26927 0.30459 0.31373 0.34572 Eigenvalues --- 0.35283 0.35357 0.35520 0.36311 0.36366 Eigenvalues --- 0.36654 0.36802 0.36807 0.37006 0.56934 Eigenvalues --- 0.62925 0.82093 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.37488704D-04. DidBck=F Rises=F RFO-DIIS coefs: 8.66371 -7.66371 Maximum step size ( 0.548) exceeded in Quadratic search. -- Step size scaled by 0.533 Iteration 1 RMS(Cart)= 0.22885476 RMS(Int)= 0.39297866 Iteration 2 RMS(Cart)= 0.11235581 RMS(Int)= 0.33167291 Iteration 3 RMS(Cart)= 0.10441530 RMS(Int)= 0.27196684 Iteration 4 RMS(Cart)= 0.10374468 RMS(Int)= 0.21251909 Iteration 5 RMS(Cart)= 0.10358266 RMS(Int)= 0.15311226 Iteration 6 RMS(Cart)= 0.10317554 RMS(Int)= 0.09374848 Iteration 7 RMS(Cart)= 0.10266893 RMS(Int)= 0.03458995 Iteration 8 RMS(Cart)= 0.05869844 RMS(Int)= 0.00297754 Iteration 9 RMS(Cart)= 0.00233307 RMS(Int)= 0.00258892 Iteration 10 RMS(Cart)= 0.00000231 RMS(Int)= 0.00258892 Iteration 11 RMS(Cart)= 0.00000000 RMS(Int)= 0.00258892 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02844 -0.00001 0.00007 0.00008 0.00015 2.02860 R2 2.03086 0.00000 0.00035 0.00074 0.00109 2.03195 R3 2.48713 0.00001 0.00055 0.00113 0.00168 2.48882 R4 2.03535 0.00001 0.00057 0.00127 0.00184 2.03719 R5 2.85271 -0.00026 -0.00394 -0.01014 -0.01408 2.83863 R6 2.05163 0.00008 -0.00123 -0.00157 -0.00280 2.04882 R7 2.04668 0.00007 -0.00278 -0.00561 -0.00839 2.03829 R8 2.93570 -0.00029 0.03947 0.08355 0.12302 3.05872 R9 2.04919 -0.00014 -0.01306 -0.02790 -0.04095 2.00824 R10 2.04775 0.00049 -0.00596 -0.01415 -0.02011 2.02764 R11 2.87260 -0.00084 0.01287 0.02706 0.03994 2.91253 R12 2.03233 0.00001 -0.00695 -0.01443 -0.02138 2.01095 R13 2.48824 -0.00006 0.00808 0.01321 0.02130 2.50954 R14 2.02840 -0.00002 -0.00040 -0.00089 -0.00129 2.02711 R15 2.03203 -0.00022 0.00235 0.00800 0.01036 2.04239 A1 2.02975 0.00002 -0.00089 -0.00174 -0.00263 2.02712 A2 2.12750 -0.00003 0.00109 0.00217 0.00326 2.13076 A3 2.12592 0.00001 -0.00019 -0.00043 -0.00063 2.12530 A4 2.08815 0.00000 -0.00151 -0.00402 -0.00559 2.08256 A5 2.17822 -0.00014 -0.00011 -0.00190 -0.00207 2.17614 A6 2.01667 0.00014 0.00148 0.00576 0.00719 2.02385 A7 1.91897 -0.00010 0.00628 0.01716 0.02425 1.94322 A8 1.92017 0.00029 0.00259 0.01707 0.02021 1.94038 A9 1.94257 -0.00009 0.01743 0.03414 0.05172 1.99429 A10 1.87601 0.00012 -0.00279 -0.00614 -0.01106 1.86495 A11 1.89452 0.00009 -0.01511 -0.03431 -0.05052 1.84400 A12 1.91021 -0.00031 -0.00934 -0.03019 -0.04072 1.86949 A13 1.90065 -0.00006 0.01635 0.03284 0.04948 1.95013 A14 1.89466 -0.00013 -0.01437 -0.03362 -0.04692 1.84774 A15 1.95478 0.00058 -0.05791 -0.15521 -0.21599 1.73879 A16 1.87155 0.00014 0.02674 0.06410 0.08627 1.95782 A17 1.92710 -0.00035 0.00765 0.03716 0.04085 1.96795 A18 1.91293 -0.00019 0.02520 0.06284 0.07313 1.98607 A19 2.03692 -0.00094 0.04083 0.09952 0.13803 2.17495 A20 2.16622 0.00072 -0.05891 -0.14352 -0.20448 1.96174 A21 2.08003 0.00022 0.01808 0.04370 0.05996 2.14000 A22 2.12543 0.00003 0.01929 0.04510 0.06435 2.18978 A23 2.13053 -0.00003 -0.01827 -0.04727 -0.06558 2.06495 A24 2.02722 0.00000 -0.00097 0.00219 0.00117 2.02839 D1 -0.00335 -0.00002 0.00150 0.00087 0.00241 -0.00094 D2 -3.12493 -0.00007 0.01146 0.01086 0.02228 -3.10266 D3 3.14100 0.00002 -0.00273 0.00026 -0.00243 3.13856 D4 0.01941 -0.00002 0.00722 0.01025 0.01744 0.03685 D5 -2.18169 -0.00007 -0.00092 0.00286 0.00231 -2.17938 D6 -0.11881 0.00020 0.00105 0.01613 0.01676 -0.10206 D7 2.00161 -0.00006 0.00259 0.01234 0.01490 2.01651 D8 0.97917 -0.00011 0.00870 0.01258 0.02171 1.00088 D9 3.04205 0.00016 0.01066 0.02585 0.03615 3.07820 D10 -1.12071 -0.00010 0.01220 0.02207 0.03429 -1.08642 D11 -1.04673 -0.00013 -0.01435 -0.04382 -0.05787 -1.10460 D12 0.98549 -0.00006 0.01848 0.03184 0.04608 1.03157 D13 3.10001 -0.00002 0.00297 -0.01095 -0.00425 3.09576 D14 3.12221 -0.00001 -0.02318 -0.06401 -0.08583 3.03639 D15 -1.12876 0.00005 0.00964 0.01166 0.01813 -1.11063 D16 0.98576 0.00009 -0.00586 -0.03113 -0.03221 0.95356 D17 1.07949 -0.00004 -0.00595 -0.02036 -0.02687 1.05262 D18 3.11170 0.00003 0.02687 0.05530 0.07709 -3.09440 D19 -1.05697 0.00007 0.01137 0.01251 0.02676 -1.03021 D20 -1.97238 0.00063 0.37929 1.17470 1.55703 -0.41535 D21 1.16455 0.00060 0.34201 1.09879 1.44180 2.60635 D22 2.18949 0.00056 0.39281 1.21292 1.60869 -2.48501 D23 -0.95677 0.00053 0.35553 1.13701 1.49346 0.53669 D24 0.13155 0.00071 0.34048 1.07382 1.41137 1.54293 D25 -3.01470 0.00068 0.30321 0.99792 1.29614 -1.71855 D26 -3.12791 0.00000 0.07309 0.13842 0.20982 -2.91809 D27 0.01739 0.00011 0.05971 0.13491 0.19294 0.21033 D28 0.00891 -0.00003 0.03490 0.06088 0.09746 0.10638 D29 -3.12897 0.00008 0.02152 0.05737 0.08058 -3.04839 Item Value Threshold Converged? Maximum Force 0.000936 0.000450 NO RMS Force 0.000294 0.000300 YES Maximum Displacement 2.624250 0.001800 NO RMS Displacement 0.679433 0.001200 NO Predicted change in Energy=-3.634274D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.784017 -0.324724 0.889097 2 1 0 -3.804639 -0.004157 0.799988 3 1 0 -2.624696 -1.386136 0.953941 4 6 0 -1.782155 0.529754 0.915473 5 1 0 -1.986980 1.585796 0.844880 6 6 0 -0.332106 0.144788 0.990122 7 1 0 0.159480 0.620212 1.831421 8 1 0 -0.217856 -0.919639 1.121864 9 6 0 0.534032 0.559140 -0.312949 10 1 0 0.194538 0.058393 -1.186653 11 1 0 0.445780 1.625174 -0.397043 12 6 0 1.927879 0.084614 0.142528 13 1 0 2.224283 -0.033764 1.157687 14 6 0 2.687363 -0.304730 -0.874899 15 1 0 3.608285 -0.848484 -0.791740 16 1 0 2.358955 -0.072398 -1.878028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073487 0.000000 3 H 1.075260 1.823686 0.000000 4 C 1.317025 2.094956 2.093320 0.000000 5 H 2.070582 2.415337 3.041539 1.078036 0.000000 6 C 2.498502 3.480922 2.756992 1.502136 2.199138 7 H 3.231881 4.143421 3.542181 2.148742 2.552040 8 H 2.644482 3.715740 2.457376 2.142515 3.079566 9 C 3.638074 4.514422 3.920035 2.621948 2.958056 10 H 3.650658 4.465879 3.823204 2.923770 3.349494 11 H 3.985956 4.706768 4.507878 2.808262 2.731710 12 C 4.788202 5.770780 4.852570 3.815750 4.251231 13 H 5.023929 6.039596 5.038156 4.053118 4.522782 14 C 5.748746 6.711310 5.721194 4.886552 5.327402 15 H 6.630314 7.628757 6.495116 5.819877 6.317534 16 H 5.845580 6.720589 5.880708 5.031404 5.389897 6 7 8 9 10 6 C 0.000000 7 H 1.084190 0.000000 8 H 1.078617 1.736950 0.000000 9 C 1.618604 2.177692 2.193357 0.000000 10 H 2.241243 3.070120 2.540840 1.062714 0.000000 11 H 2.172757 2.461293 3.037032 1.072981 1.772401 12 C 2.414450 2.503289 2.563552 1.541247 2.184463 13 H 2.568089 2.268261 2.598095 2.317596 3.102303 14 C 3.577368 3.817051 3.578473 2.387235 2.538350 15 H 4.437151 4.575182 4.278586 3.414920 3.554160 16 H 3.938942 4.367769 4.044394 2.485690 2.275918 11 12 13 14 15 11 H 0.000000 12 C 2.204785 0.000000 13 H 2.886578 1.064151 0.000000 14 C 2.996259 1.327992 2.102207 0.000000 15 H 4.034379 2.137123 2.525767 1.072699 0.000000 16 H 2.955555 2.071986 3.038947 1.080786 1.828431 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 2.864413 0.281395 0.496250 2 1 0 3.819253 0.665135 0.190639 3 1 0 2.704181 0.198841 1.556294 4 6 0 1.939385 -0.066992 -0.374097 5 1 0 2.141142 0.034868 -1.428175 6 6 0 0.569048 -0.564468 -0.012009 7 1 0 0.365264 -1.526560 -0.468429 8 1 0 0.471792 -0.697164 1.053987 9 6 0 -0.637119 0.406664 -0.483119 10 1 0 -0.588749 1.354549 -0.005065 11 1 0 -0.550308 0.486075 -1.549630 12 6 0 -1.841902 -0.434671 -0.018262 13 1 0 -1.822929 -1.488593 0.127706 14 6 0 -2.881667 0.316810 0.324852 15 1 0 -3.749067 -0.025552 0.855031 16 1 0 -2.863531 1.365971 0.065948 --------------------------------------------------------------------- Rotational constants (GHZ): 13.4532533 1.3890533 1.3803582 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 213.0027520093 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) = -231.669164762 A.U. after 13 cycles Convg = 0.9926D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010799 -0.000870849 0.000131999 2 1 0.000158677 0.000413157 0.000635484 3 1 0.000103646 0.000382921 -0.000276352 4 6 -0.001277353 0.000731571 -0.003161440 5 1 0.000813866 -0.000491382 0.000489375 6 6 -0.001860473 0.005221378 -0.020886371 7 1 -0.003585126 0.003146129 0.000598393 8 1 -0.002549207 -0.004308641 0.000180249 9 6 -0.008826638 -0.000597732 0.084785677 10 1 -0.002006415 -0.005010728 -0.007762737 11 1 0.003442775 0.007657220 -0.006010481 12 6 0.007259835 -0.004604561 -0.070035353 13 1 -0.005617958 0.001240601 0.006125185 14 6 0.006747448 -0.000031015 0.009805647 15 1 0.004432528 0.005841069 0.003055368 16 1 0.002775193 -0.008719136 0.002325358 ------------------------------------------------------------------- Cartesian Forces: Max 0.084785677 RMS 0.016668555 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.050594940 RMS 0.011003080 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 4 3 DE= 2.04D-02 DEPred=-3.63D-03 R=-5.62D+00 Trust test=-5.62D+00 RLast= 3.64D+00 DXMaxT set to 2.74D-01 ITU= -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00215 0.00269 0.00637 0.01647 0.01715 Eigenvalues --- 0.03198 0.03199 0.03212 0.03423 0.03911 Eigenvalues --- 0.05401 0.05565 0.06274 0.07309 0.09407 Eigenvalues --- 0.11193 0.13154 0.15563 0.15992 0.16000 Eigenvalues --- 0.16000 0.16017 0.16238 0.21737 0.21981 Eigenvalues --- 0.22147 0.26514 0.31346 0.31457 0.34149 Eigenvalues --- 0.34944 0.35295 0.35518 0.36226 0.36366 Eigenvalues --- 0.36654 0.36799 0.36808 0.36833 0.51824 Eigenvalues --- 0.62925 0.83324 RFO step: Lambda=-6.66496729D-04 EMin= 2.15499327D-03 Quartic linear search produced a step of -0.87937. Iteration 1 RMS(Cart)= 0.15321426 RMS(Int)= 0.29210271 Iteration 2 RMS(Cart)= 0.10056555 RMS(Int)= 0.23133262 Iteration 3 RMS(Cart)= 0.09486396 RMS(Int)= 0.17156304 Iteration 4 RMS(Cart)= 0.09527465 RMS(Int)= 0.11208180 Iteration 5 RMS(Cart)= 0.09563971 RMS(Int)= 0.05275573 Iteration 6 RMS(Cart)= 0.08362946 RMS(Int)= 0.00373160 Iteration 7 RMS(Cart)= 0.00513122 RMS(Int)= 0.00040798 Iteration 8 RMS(Cart)= 0.00001042 RMS(Int)= 0.00040789 Iteration 9 RMS(Cart)= 0.00000000 RMS(Int)= 0.00040789 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02860 -0.00008 -0.00013 0.00002 -0.00012 2.02848 R2 2.03195 -0.00038 -0.00096 0.00009 -0.00087 2.03107 R3 2.48882 -0.00015 -0.00148 0.00033 -0.00115 2.48767 R4 2.03719 -0.00067 -0.00162 0.00010 -0.00151 2.03568 R5 2.83863 0.00036 0.01238 -0.00220 0.01019 2.84881 R6 2.04882 0.00022 0.00247 -0.00095 0.00151 2.05033 R7 2.03829 0.00400 0.00738 -0.00021 0.00718 2.04547 R8 3.05872 -0.01463 -0.10818 0.01494 -0.09324 2.96548 R9 2.00824 0.00938 0.03601 -0.00489 0.03112 2.03936 R10 2.02764 0.00780 0.01768 0.00232 0.02000 2.04764 R11 2.91253 0.00164 -0.03512 0.00366 -0.03146 2.88107 R12 2.01095 0.00414 0.01880 -0.00281 0.01599 2.02694 R13 2.50954 -0.00280 -0.01873 0.00655 -0.01218 2.49737 R14 2.02711 0.00108 0.00113 0.00006 0.00119 2.02830 R15 2.04239 -0.00488 -0.00911 -0.00312 -0.01222 2.03016 A1 2.02712 0.00038 0.00231 -0.00018 0.00214 2.02926 A2 2.13076 -0.00048 -0.00287 0.00014 -0.00273 2.12804 A3 2.12530 0.00009 0.00055 0.00004 0.00059 2.12589 A4 2.08256 0.00049 0.00491 -0.00008 0.00486 2.08742 A5 2.17614 0.00048 0.00182 0.00028 0.00213 2.17828 A6 2.02385 -0.00095 -0.00632 -0.00037 -0.00666 2.01719 A7 1.94322 -0.00114 -0.02132 -0.00375 -0.02530 1.91792 A8 1.94038 -0.00043 -0.01778 -0.00458 -0.02246 1.91793 A9 1.99429 -0.00483 -0.04548 0.00691 -0.03863 1.95566 A10 1.86495 0.00085 0.00972 0.00562 0.01554 1.88050 A11 1.84400 0.00317 0.04443 -0.00412 0.04043 1.88443 A12 1.86949 0.00299 0.03581 0.00012 0.03611 1.90561 A13 1.95013 -0.01670 -0.04351 -0.00138 -0.04322 1.90691 A14 1.84774 -0.00636 0.04126 -0.00309 0.03705 1.88480 A15 1.73879 0.04874 0.18993 0.02067 0.21076 1.94955 A16 1.95782 0.00591 -0.07586 0.00363 -0.07276 1.88506 A17 1.96795 -0.01508 -0.03593 -0.02357 -0.05935 1.90861 A18 1.98607 -0.01256 -0.06431 0.00663 -0.05844 1.92763 A19 2.17495 -0.03161 -0.12138 -0.01149 -0.13256 2.04239 A20 1.96174 0.05059 0.17981 0.00969 0.18982 2.15156 A21 2.14000 -0.01847 -0.05273 0.00145 -0.05096 2.08903 A22 2.18978 -0.00717 -0.05659 0.00334 -0.05321 2.13657 A23 2.06495 0.00901 0.05767 0.00122 0.05892 2.12387 A24 2.02839 -0.00183 -0.00103 -0.00473 -0.00573 2.02266 D1 -0.00094 -0.00028 -0.00212 0.00197 -0.00016 -0.00110 D2 -3.10266 -0.00082 -0.01959 0.00744 -0.01214 -3.11479 D3 3.13856 0.00004 0.00214 -0.00266 -0.00053 3.13803 D4 0.03685 -0.00050 -0.01533 0.00281 -0.01251 0.02434 D5 -2.17938 0.00016 -0.00203 -0.00330 -0.00542 -2.18480 D6 -0.10206 0.00019 -0.01473 -0.00172 -0.01636 -0.11842 D7 2.01651 0.00028 -0.01310 -0.00003 -0.01312 2.00339 D8 1.00088 -0.00039 -0.01909 0.00199 -0.01719 0.98369 D9 3.07820 -0.00036 -0.03179 0.00357 -0.02814 3.05006 D10 -1.08642 -0.00027 -0.03015 0.00527 -0.02490 -1.11131 D11 -1.10460 0.00328 0.05089 0.01265 0.06375 -1.04085 D12 1.03157 -0.00346 -0.04052 0.01427 -0.02618 1.00539 D13 3.09576 0.00076 0.00373 0.02902 0.03258 3.12833 D14 3.03639 0.00547 0.07547 0.01602 0.09153 3.12792 D15 -1.11063 -0.00127 -0.01594 0.01765 0.00160 -1.10903 D16 0.95356 0.00294 0.02832 0.03240 0.06036 1.01391 D17 1.05262 0.00172 0.02363 0.01148 0.03540 1.08802 D18 -3.09440 -0.00502 -0.06779 0.01310 -0.05453 3.13426 D19 -1.03021 -0.00080 -0.02353 0.02786 0.00423 -1.02598 D20 -0.41535 -0.00746 -1.36921 0.10942 -1.26102 -1.67637 D21 2.60635 -0.00337 -1.26788 0.10651 -1.16269 1.44367 D22 -2.48501 -0.00946 -1.41463 0.10918 -1.30438 2.49379 D23 0.53669 -0.00536 -1.31330 0.10627 -1.20605 -0.66935 D24 1.54293 0.00724 -1.24112 0.11955 -1.12128 0.42165 D25 -1.71855 0.01133 -1.13979 0.11663 -1.02295 -2.74150 D26 -2.91809 -0.00754 -0.18451 0.02074 -0.16383 -3.08192 D27 0.21033 -0.00688 -0.16966 0.00444 -0.16527 0.04505 D28 0.10638 -0.00472 -0.08571 0.01685 -0.06881 0.03757 D29 -3.04839 -0.00406 -0.07086 0.00055 -0.07026 -3.11865 Item Value Threshold Converged? Maximum Force 0.050595 0.000450 NO RMS Force 0.011003 0.000300 NO Maximum Displacement 2.266143 0.001800 NO RMS Displacement 0.558659 0.001200 NO Predicted change in Energy=-3.502027D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.730428 -0.373058 0.661838 2 1 0 -3.750078 -0.037583 0.659284 3 1 0 -2.566745 -1.399656 0.388896 4 6 0 -1.734842 0.427787 0.978707 5 1 0 -1.939259 1.451727 1.243654 6 6 0 -0.279281 0.035441 0.971894 7 1 0 0.163146 0.241744 1.940863 8 1 0 -0.185056 -1.026651 0.785609 9 6 0 0.538240 0.823460 -0.111282 10 1 0 0.123333 0.621710 -1.086875 11 1 0 0.424710 1.882373 0.088535 12 6 0 2.012245 0.434170 -0.098718 13 1 0 2.677103 1.061271 0.462716 14 6 0 2.485611 -0.633147 -0.717789 15 1 0 3.516874 -0.924160 -0.655796 16 1 0 1.852573 -1.271589 -1.305847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073423 0.000000 3 H 1.074798 1.824454 0.000000 4 C 1.316416 2.092792 2.092722 0.000000 5 H 2.072269 2.416319 3.042159 1.077236 0.000000 6 C 2.504222 3.485612 2.762586 1.507527 2.198919 7 H 3.222834 4.127202 3.543318 2.136051 2.523938 8 H 2.630859 3.701837 2.443144 2.134130 3.070731 9 C 3.565608 4.441265 3.851409 2.551770 2.892848 10 H 3.491635 4.299657 3.674281 2.785148 3.220960 11 H 3.920528 4.630425 4.450925 2.751707 2.666103 12 C 4.870628 5.831080 4.956595 3.898916 4.295552 13 H 5.598065 6.523402 5.793060 4.486959 4.698203 14 C 5.401674 6.413646 5.228632 4.670750 5.270051 15 H 6.408483 7.438014 6.190953 5.663910 6.246770 16 H 5.067844 6.064175 4.734863 4.580023 5.319248 6 7 8 9 10 6 C 0.000000 7 H 1.084990 0.000000 8 H 1.082414 1.750624 0.000000 9 C 1.569263 2.165730 2.179560 0.000000 10 H 2.178151 3.051747 2.513642 1.079182 0.000000 11 H 2.164968 2.488212 3.052892 1.083565 1.749768 12 C 2.560526 2.759726 2.782835 1.524597 2.140004 13 H 3.170457 3.029277 3.557476 2.227277 3.019303 14 C 3.308576 3.636992 3.089906 2.506354 2.700232 15 H 4.240402 4.398803 3.973971 3.496131 3.753887 16 H 3.382490 3.960489 2.930208 2.746578 2.573481 11 12 13 14 15 11 H 0.000000 12 C 2.156995 0.000000 13 H 2.426416 1.072613 0.000000 14 C 3.350421 1.321549 2.073961 0.000000 15 H 4.241714 2.102214 2.428626 1.073329 0.000000 16 H 3.732369 2.095775 3.041365 1.074317 1.820212 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 2.771692 0.612476 -0.157561 2 1 0 3.758267 0.408726 -0.528226 3 1 0 2.527626 1.647013 0.001677 4 6 0 1.907082 -0.349801 0.086210 5 1 0 2.188248 -1.374789 -0.089237 6 6 0 0.497107 -0.136261 0.575092 7 1 0 0.331279 -0.705599 1.483695 8 1 0 0.342576 0.909402 0.808176 9 6 0 -0.568622 -0.591684 -0.482924 10 1 0 -0.431022 -0.027287 -1.392405 11 1 0 -0.391925 -1.636916 -0.707384 12 6 0 -1.991179 -0.389555 0.026852 13 1 0 -2.474246 -1.237308 0.472340 14 6 0 -2.626386 0.767619 -0.036030 15 1 0 -3.607744 0.908381 0.375257 16 1 0 -2.181224 1.631621 -0.493728 --------------------------------------------------------------------- Rotational constants (GHZ): 10.8483016 1.5014481 1.4180871 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 213.6049984215 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) = -231.690442558 A.U. after 14 cycles Convg = 0.3958D-08 -V/T = 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000392515 -0.000168355 -0.000280167 2 1 0.000061626 -0.000023190 0.000553206 3 1 0.000041837 0.000090739 -0.000016048 4 6 0.000150419 0.002550017 -0.001881989 5 1 -0.000216793 -0.000140189 0.000147362 6 6 0.004756265 0.001442631 -0.003230661 7 1 0.000133431 -0.000313762 0.000978172 8 1 0.001265189 -0.000336378 -0.000610863 9 6 0.001296106 -0.003658248 0.005258388 10 1 -0.003158008 -0.000880854 -0.001827248 11 1 0.001090342 0.001005583 -0.001409235 12 6 -0.003835513 -0.006032159 -0.003402740 13 1 0.000443164 0.000425472 0.003015010 14 6 -0.002146801 0.004577934 0.003343477 15 1 0.000514224 0.001854465 -0.000586828 16 1 -0.000788002 -0.000393708 -0.000049837 ------------------------------------------------------------------- Cartesian Forces: Max 0.006032159 RMS 0.002158994 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007984046 RMS 0.001820911 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 -- RFO/linear search Update second derivatives using D2CorX and points 3 5 DE= -8.66D-04 DEPred=-3.50D-03 R= 2.47D-01 Trust test= 2.47D-01 RLast= 7.15D-01 DXMaxT set to 2.74D-01 ITU= 0 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00043 0.00236 0.00637 0.01677 0.01727 Eigenvalues --- 0.03198 0.03199 0.03208 0.03619 0.04136 Eigenvalues --- 0.04266 0.05419 0.05753 0.09175 0.09215 Eigenvalues --- 0.12588 0.13392 0.15768 0.15996 0.16000 Eigenvalues --- 0.16000 0.16021 0.16334 0.21956 0.21990 Eigenvalues --- 0.23327 0.28683 0.31340 0.34105 0.34708 Eigenvalues --- 0.35268 0.35471 0.36126 0.36361 0.36622 Eigenvalues --- 0.36655 0.36799 0.36808 0.38627 0.52388 Eigenvalues --- 0.62925 1.13591 RFO step: Lambda=-8.22653799D-04 EMin= 4.33705765D-04 Quartic linear search produced a step of 0.45818. Iteration 1 RMS(Cart)= 0.09479548 RMS(Int)= 0.03468179 Iteration 2 RMS(Cart)= 0.05574849 RMS(Int)= 0.00161804 Iteration 3 RMS(Cart)= 0.00224028 RMS(Int)= 0.00004507 Iteration 4 RMS(Cart)= 0.00000221 RMS(Int)= 0.00004503 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004503 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02848 -0.00007 0.00002 -0.00008 -0.00007 2.02841 R2 2.03107 -0.00008 0.00010 0.00005 0.00014 2.03122 R3 2.48767 -0.00038 0.00024 -0.00004 0.00020 2.48787 R4 2.03568 -0.00006 0.00015 0.00018 0.00033 2.03601 R5 2.84881 0.00018 -0.00178 -0.00205 -0.00383 2.84498 R6 2.05033 0.00087 -0.00059 0.00061 0.00002 2.05035 R7 2.04547 0.00055 -0.00056 -0.00026 -0.00082 2.04465 R8 2.96548 -0.00798 0.01364 0.00533 0.01897 2.98445 R9 2.03936 0.00303 -0.00451 -0.00154 -0.00605 2.03331 R10 2.04764 0.00061 -0.00005 -0.00072 -0.00077 2.04687 R11 2.88107 -0.00571 0.00388 -0.00505 -0.00117 2.87990 R12 2.02694 0.00210 -0.00247 -0.00018 -0.00265 2.02430 R13 2.49737 -0.00701 0.00418 -0.00094 0.00324 2.50061 R14 2.02830 -0.00004 -0.00005 -0.00019 -0.00024 2.02806 R15 2.03016 0.00073 -0.00086 0.00086 0.00000 2.03017 A1 2.02926 0.00014 -0.00023 0.00012 -0.00011 2.02915 A2 2.12804 -0.00017 0.00024 -0.00020 0.00004 2.12807 A3 2.12589 0.00004 -0.00002 0.00009 0.00007 2.12596 A4 2.08742 0.00007 -0.00033 -0.00051 -0.00085 2.08657 A5 2.17828 -0.00058 0.00003 -0.00137 -0.00135 2.17692 A6 2.01719 0.00052 0.00024 0.00202 0.00225 2.01944 A7 1.91792 0.00061 -0.00048 0.00283 0.00237 1.92029 A8 1.91793 0.00219 -0.00103 0.00671 0.00570 1.92363 A9 1.95566 -0.00359 0.00600 -0.00117 0.00485 1.96051 A10 1.88050 -0.00058 0.00206 0.00098 0.00296 1.88346 A11 1.88443 0.00164 -0.00462 -0.00280 -0.00744 1.87699 A12 1.90561 -0.00018 -0.00211 -0.00670 -0.00884 1.89677 A13 1.90691 -0.00062 0.00287 0.00377 0.00649 1.91340 A14 1.88480 0.00212 -0.00452 0.00058 -0.00394 1.88085 A15 1.94955 -0.00294 -0.00240 -0.02335 -0.02586 1.92369 A16 1.88506 -0.00066 0.00619 0.01059 0.01677 1.90183 A17 1.90861 0.00268 -0.00847 0.00663 -0.00190 1.90671 A18 1.92763 -0.00056 0.00673 0.00282 0.00941 1.93704 A19 2.04239 -0.00148 0.00251 0.00721 0.00964 2.05203 A20 2.15156 0.00161 -0.00672 -0.01493 -0.02173 2.12983 A21 2.08903 -0.00013 0.00412 0.00747 0.01151 2.10054 A22 2.13657 -0.00137 0.00510 0.00320 0.00828 2.14485 A23 2.12387 0.00031 -0.00305 -0.00481 -0.00788 2.11599 A24 2.02266 0.00107 -0.00209 0.00169 -0.00042 2.02224 D1 -0.00110 -0.00028 0.00103 -0.00118 -0.00015 -0.00125 D2 -3.11479 -0.00063 0.00465 -0.00753 -0.00288 -3.11768 D3 3.13803 0.00014 -0.00136 0.00320 0.00184 3.13988 D4 0.02434 -0.00021 0.00226 -0.00314 -0.00089 0.02345 D5 -2.18480 -0.00012 -0.00142 0.00210 0.00067 -2.18412 D6 -0.11842 0.00087 0.00018 0.00909 0.00927 -0.10915 D7 2.00339 -0.00025 0.00081 0.00447 0.00529 2.00868 D8 0.98369 -0.00045 0.00207 -0.00399 -0.00192 0.98177 D9 3.05006 0.00054 0.00367 0.00301 0.00667 3.05674 D10 -1.11131 -0.00059 0.00430 -0.00161 0.00269 -1.10862 D11 -1.04085 0.00002 0.00269 -0.02405 -0.02136 -1.06221 D12 1.00539 0.00009 0.00912 -0.00905 0.00002 1.00541 D13 3.12833 -0.00103 0.01298 -0.01978 -0.00675 3.12159 D14 3.12792 0.00041 0.00261 -0.02497 -0.02234 3.10557 D15 -1.10903 0.00048 0.00904 -0.00998 -0.00096 -1.10999 D16 1.01391 -0.00064 0.01290 -0.02071 -0.00773 1.00619 D17 1.08802 0.00028 0.00391 -0.02097 -0.01710 1.07092 D18 3.13426 0.00035 0.01033 -0.00597 0.00429 3.13854 D19 -1.02598 -0.00077 0.01420 -0.01670 -0.00248 -1.02846 D20 -1.67637 0.00033 0.13563 0.18898 0.32469 -1.35168 D21 1.44367 0.00038 0.12788 0.17574 0.30374 1.74740 D22 2.49379 0.00120 0.13943 0.19493 0.33429 2.82809 D23 -0.66935 0.00125 0.13169 0.18170 0.31334 -0.35601 D24 0.42165 0.00068 0.13291 0.17614 0.30900 0.73065 D25 -2.74150 0.00074 0.12517 0.16291 0.28805 -2.45345 D26 -3.08192 -0.00139 0.02107 0.00756 0.02865 -3.05326 D27 0.04505 -0.00031 0.01268 0.01437 0.02706 0.07211 D28 0.03757 -0.00135 0.01313 -0.00602 0.00709 0.04467 D29 -3.11865 -0.00027 0.00473 0.00079 0.00550 -3.11315 Item Value Threshold Converged? Maximum Force 0.007984 0.000450 NO RMS Force 0.001821 0.000300 NO Maximum Displacement 0.536752 0.001800 NO RMS Displacement 0.146641 0.001200 NO Predicted change in Energy=-8.931969D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.743784 -0.371502 0.707911 2 1 0 -3.764378 -0.041293 0.669072 3 1 0 -2.575034 -1.417348 0.526017 4 6 0 -1.753127 0.457083 0.963412 5 1 0 -1.963689 1.499063 1.138783 6 6 0 -0.299114 0.068859 1.004069 7 1 0 0.136121 0.357770 1.955029 8 1 0 -0.195438 -1.003357 0.902646 9 6 0 0.540754 0.768250 -0.135959 10 1 0 0.158838 0.474773 -1.098116 11 1 0 0.424233 1.839145 -0.022651 12 6 0 2.006771 0.364871 -0.033065 13 1 0 2.599094 0.837434 0.724124 14 6 0 2.534079 -0.568161 -0.809229 15 1 0 3.542091 -0.918821 -0.696470 16 1 0 1.960728 -1.032928 -1.589884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073387 0.000000 3 H 1.074875 1.824426 0.000000 4 C 1.316524 2.092880 2.092926 0.000000 5 H 2.072006 2.415741 3.042150 1.077411 0.000000 6 C 2.501607 3.483162 2.759920 1.505498 2.198737 7 H 3.221954 4.126358 3.541677 2.135983 2.525472 8 H 2.632723 3.703709 2.444528 2.136112 3.073204 9 C 3.577616 4.453942 3.863054 2.562681 2.903669 10 H 3.521807 4.333693 3.700268 2.811729 3.249309 11 H 3.931540 4.643166 4.461096 2.761034 2.677080 12 C 4.864058 5.827876 4.947910 3.890797 4.292340 13 H 5.477967 6.424093 5.647556 4.375357 4.629113 14 C 5.495109 6.491034 5.348554 4.751159 5.319595 15 H 6.464060 7.484601 6.257973 5.717312 6.287125 16 H 5.277289 6.234025 5.019756 4.746806 5.409035 6 7 8 9 10 6 C 0.000000 7 H 1.084999 0.000000 8 H 1.081981 1.752172 0.000000 9 C 1.579300 2.168976 2.181576 0.000000 10 H 2.189444 3.055470 2.512653 1.075980 0.000000 11 H 2.170552 2.487710 3.052865 1.083158 1.757432 12 C 2.545658 2.729817 2.756325 1.523978 2.135713 13 H 3.011425 2.794896 3.351088 2.231881 3.067072 14 C 3.423569 3.774741 3.251180 2.492515 2.610161 15 H 4.315345 4.501196 4.066134 3.488324 3.681009 16 H 3.612397 4.222516 3.295851 2.715597 2.400376 11 12 13 14 15 11 H 0.000000 12 C 2.162873 0.000000 13 H 2.508210 1.071213 0.000000 14 C 3.296252 1.323266 2.081128 0.000000 15 H 4.216806 2.108359 2.447808 1.073203 0.000000 16 H 3.614670 2.092760 3.043090 1.074319 1.819868 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 2.788593 0.637544 -0.076481 2 1 0 3.764483 0.506896 -0.503948 3 1 0 2.555776 1.622601 0.285202 4 6 0 1.924028 -0.352310 0.000669 5 1 0 2.195121 -1.325107 -0.374816 6 6 0 0.531221 -0.232947 0.559565 7 1 0 0.382758 -0.964818 1.346679 8 1 0 0.382736 0.749986 0.986740 9 6 0 -0.578414 -0.480922 -0.536523 10 1 0 -0.484359 0.252228 -1.318430 11 1 0 -0.414317 -1.465994 -0.955971 12 6 0 -1.965767 -0.376795 0.085504 13 1 0 -2.315350 -1.210491 0.660168 14 6 0 -2.705767 0.714309 -0.028172 15 1 0 -3.649448 0.832888 0.468992 16 1 0 -2.380769 1.548530 -0.621985 --------------------------------------------------------------------- Rotational constants (GHZ): 11.2289439 1.4660642 1.4000734 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 213.1501746974 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) = -231.691129528 A.U. after 13 cycles Convg = 0.3247D-08 -V/T = 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000304405 -0.000290852 -0.000162954 2 1 0.000047454 0.000074214 0.000464897 3 1 0.000060661 0.000184287 -0.000062993 4 6 -0.000581751 0.002329231 -0.002095095 5 1 0.000034802 -0.000237115 0.000086928 6 6 0.007161251 0.002933591 -0.007069322 7 1 -0.000239587 -0.000306148 0.001313823 8 1 0.000764620 -0.000705551 -0.000253425 9 6 0.002646146 -0.004377042 0.014315681 10 1 -0.004096397 -0.000654588 -0.003296739 11 1 0.000986642 0.001631445 -0.002027719 12 6 -0.005839200 -0.007947059 -0.010544697 13 1 0.000238719 0.000658513 0.003728270 14 6 -0.002006692 0.004893548 0.005463090 15 1 0.001058169 0.002741890 -0.000198073 16 1 -0.000539241 -0.000928365 0.000338328 ------------------------------------------------------------------- Cartesian Forces: Max 0.014315681 RMS 0.003766895 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.011394028 RMS 0.002493186 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -6.87D-04 DEPred=-8.93D-04 R= 7.69D-01 SS= 1.41D+00 RLast= 7.69D-01 DXNew= 4.6069D-01 2.3079D+00 Trust test= 7.69D-01 RLast= 7.69D-01 DXMaxT set to 4.61D-01 ITU= 1 0 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00171 0.00233 0.00637 0.01677 0.01724 Eigenvalues --- 0.03198 0.03199 0.03214 0.03515 0.04122 Eigenvalues --- 0.04415 0.05436 0.05794 0.08974 0.09172 Eigenvalues --- 0.12525 0.13058 0.15706 0.15999 0.16000 Eigenvalues --- 0.16002 0.16013 0.16244 0.21967 0.22023 Eigenvalues --- 0.22710 0.28444 0.30961 0.31594 0.34217 Eigenvalues --- 0.35160 0.35297 0.35538 0.36265 0.36368 Eigenvalues --- 0.36653 0.36798 0.36808 0.36939 0.53171 Eigenvalues --- 0.62927 0.84681 RFO step: Lambda=-7.01472994D-04 EMin= 1.71373914D-03 Quartic linear search produced a step of -0.00453. Iteration 1 RMS(Cart)= 0.02395075 RMS(Int)= 0.00018416 Iteration 2 RMS(Cart)= 0.00028492 RMS(Int)= 0.00001102 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00001102 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02841 -0.00004 0.00000 -0.00003 -0.00003 2.02838 R2 2.03122 -0.00016 0.00000 -0.00019 -0.00019 2.03103 R3 2.48787 -0.00034 0.00000 -0.00015 -0.00015 2.48772 R4 2.03601 -0.00022 0.00000 -0.00025 -0.00025 2.03576 R5 2.84498 0.00071 0.00002 0.00045 0.00047 2.84545 R6 2.05035 0.00097 0.00000 0.00135 0.00135 2.05170 R7 2.04465 0.00080 0.00000 0.00026 0.00027 2.04492 R8 2.98445 -0.01139 -0.00009 -0.01450 -0.01459 2.96986 R9 2.03331 0.00458 0.00003 0.00429 0.00432 2.03763 R10 2.04687 0.00129 0.00000 0.00141 0.00141 2.04828 R11 2.87990 -0.00675 0.00001 -0.01477 -0.01476 2.86514 R12 2.02430 0.00306 0.00001 0.00361 0.00362 2.02792 R13 2.50061 -0.00861 -0.00001 -0.00567 -0.00568 2.49493 R14 2.02806 0.00008 0.00000 -0.00007 -0.00007 2.02799 R15 2.03017 0.00044 0.00000 0.00037 0.00037 2.03054 A1 2.02915 0.00017 0.00000 0.00044 0.00044 2.02959 A2 2.12807 -0.00019 0.00000 -0.00045 -0.00045 2.12762 A3 2.12596 0.00002 0.00000 0.00002 0.00002 2.12598 A4 2.08657 0.00015 0.00000 0.00030 0.00030 2.08687 A5 2.17692 -0.00030 0.00001 -0.00061 -0.00061 2.17632 A6 2.01944 0.00015 -0.00001 0.00038 0.00037 2.01981 A7 1.92029 0.00053 -0.00001 0.00103 0.00102 1.92131 A8 1.92363 0.00194 -0.00003 0.00449 0.00445 1.92808 A9 1.96051 -0.00425 -0.00002 -0.00748 -0.00750 1.95301 A10 1.88346 -0.00074 -0.00001 -0.00050 -0.00051 1.88295 A11 1.87699 0.00214 0.00003 0.00436 0.00440 1.88139 A12 1.89677 0.00048 0.00004 -0.00172 -0.00168 1.89509 A13 1.91340 -0.00179 -0.00003 -0.00028 -0.00028 1.91312 A14 1.88085 0.00194 0.00002 0.00623 0.00621 1.88706 A15 1.92369 -0.00008 0.00012 -0.01310 -0.01299 1.91070 A16 1.90183 -0.00076 -0.00008 0.00028 0.00020 1.90203 A17 1.90671 0.00216 0.00001 0.01044 0.01045 1.91716 A18 1.93704 -0.00152 -0.00004 -0.00356 -0.00360 1.93344 A19 2.05203 -0.00454 -0.00004 -0.00692 -0.00696 2.04507 A20 2.12983 0.00670 0.00010 0.00499 0.00509 2.13491 A21 2.10054 -0.00214 -0.00005 0.00173 0.00167 2.10222 A22 2.14485 -0.00232 -0.00004 -0.00457 -0.00463 2.14023 A23 2.11599 0.00118 0.00004 0.00110 0.00113 2.11712 A24 2.02224 0.00115 0.00000 0.00361 0.00359 2.02583 D1 -0.00125 -0.00024 0.00000 -0.00125 -0.00125 -0.00251 D2 -3.11768 -0.00051 0.00001 -0.00443 -0.00442 -3.12210 D3 3.13988 0.00005 -0.00001 0.00001 0.00000 3.13988 D4 0.02345 -0.00023 0.00000 -0.00317 -0.00316 0.02029 D5 -2.18412 0.00001 0.00000 0.00124 0.00124 -2.18289 D6 -0.10915 0.00063 -0.00004 0.00405 0.00401 -0.10514 D7 2.00868 -0.00027 -0.00002 -0.00007 -0.00010 2.00857 D8 0.98177 -0.00025 0.00001 -0.00183 -0.00182 0.97995 D9 3.05674 0.00037 -0.00003 0.00098 0.00096 3.05770 D10 -1.10862 -0.00054 -0.00001 -0.00314 -0.00316 -1.11178 D11 -1.06221 0.00051 0.00010 -0.02048 -0.02038 -1.08259 D12 1.00541 -0.00028 0.00000 -0.01669 -0.01669 0.98872 D13 3.12159 -0.00098 0.00003 -0.02499 -0.02498 3.09661 D14 3.10557 0.00103 0.00010 -0.02006 -0.01996 3.08562 D15 -1.10999 0.00025 0.00000 -0.01627 -0.01626 -1.12625 D16 1.00619 -0.00045 0.00004 -0.02457 -0.02455 0.98164 D17 1.07092 0.00051 0.00008 -0.02092 -0.02083 1.05010 D18 3.13854 -0.00028 -0.00002 -0.01712 -0.01713 3.12141 D19 -1.02846 -0.00098 0.00001 -0.02542 -0.02542 -1.05388 D20 -1.35168 -0.00055 -0.00147 0.03467 0.03316 -1.31852 D21 1.74740 -0.00016 -0.00138 0.02946 0.02805 1.77546 D22 2.82809 0.00034 -0.00152 0.03656 0.03506 2.86315 D23 -0.35601 0.00073 -0.00142 0.03135 0.02995 -0.32606 D24 0.73065 0.00083 -0.00140 0.03169 0.03031 0.76096 D25 -2.45345 0.00123 -0.00131 0.02648 0.02520 -2.42825 D26 -3.05326 -0.00221 -0.00013 -0.01471 -0.01483 -3.06809 D27 0.07211 -0.00108 -0.00012 -0.00410 -0.00422 0.06789 D28 0.04467 -0.00186 -0.00003 -0.02026 -0.02030 0.02436 D29 -3.11315 -0.00073 -0.00002 -0.00966 -0.00969 -3.12284 Item Value Threshold Converged? Maximum Force 0.011394 0.000450 NO RMS Force 0.002493 0.000300 NO Maximum Displacement 0.070958 0.001800 NO RMS Displacement 0.024081 0.001200 NO Predicted change in Energy=-3.545989D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.744311 -0.357965 0.716140 2 1 0 -3.762211 -0.018489 0.688555 3 1 0 -2.586416 -1.404644 0.529925 4 6 0 -1.744235 0.461145 0.964991 5 1 0 -1.943720 1.504364 1.145083 6 6 0 -0.293674 0.058359 0.995204 7 1 0 0.152087 0.341142 1.943941 8 1 0 -0.196412 -1.014125 0.888868 9 6 0 0.531177 0.751854 -0.148715 10 1 0 0.147341 0.445320 -1.108592 11 1 0 0.411962 1.824426 -0.047588 12 6 0 1.990705 0.359230 -0.028782 13 1 0 2.561544 0.826741 0.750439 14 6 0 2.541321 -0.556673 -0.804042 15 1 0 3.555337 -0.885630 -0.680567 16 1 0 1.987650 -1.021216 -1.599173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073371 0.000000 3 H 1.074776 1.824577 0.000000 4 C 1.316443 2.092534 2.092778 0.000000 5 H 2.072005 2.415452 3.042006 1.077280 0.000000 6 C 2.501365 3.482914 2.759262 1.505747 2.199101 7 H 3.222634 4.126386 3.542119 2.137470 2.526592 8 H 2.636698 3.707606 2.448155 2.139620 3.075958 9 C 3.564897 4.441580 3.851028 2.549970 2.892282 10 H 3.512345 4.327755 3.685177 2.806788 3.251640 11 H 3.912566 4.621901 4.444174 2.744638 2.659727 12 C 4.846613 5.809759 4.936947 3.866232 4.262511 13 H 5.436617 6.380292 5.615087 4.326595 4.572999 14 C 5.503485 6.500155 5.365837 4.746727 5.306840 15 H 6.474164 7.494861 6.281385 5.710265 6.267751 16 H 5.309617 6.268977 5.059857 4.764378 5.418964 6 7 8 9 10 6 C 0.000000 7 H 1.085712 0.000000 8 H 1.082123 1.752536 0.000000 9 C 1.571580 2.166011 2.173625 0.000000 10 H 2.184077 3.054314 2.497598 1.078266 0.000000 11 H 2.168947 2.496769 3.050318 1.083905 1.760024 12 C 2.521401 2.696754 2.740742 1.516167 2.138081 13 H 2.966917 2.732351 3.318776 2.221819 3.070807 14 C 3.413613 3.750457 3.251214 2.486438 2.613021 15 H 4.302815 4.469354 4.068815 3.479909 3.683622 16 H 3.619491 4.216512 3.310668 2.714576 2.403775 11 12 13 14 15 11 H 0.000000 12 C 2.153969 0.000000 13 H 2.500585 1.073131 0.000000 14 C 3.282685 1.320259 2.081022 0.000000 15 H 4.198317 2.102991 2.442871 1.073167 0.000000 16 H 3.603871 2.090877 3.043842 1.074516 1.822049 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 2.790131 0.626874 -0.072162 2 1 0 3.767048 0.486523 -0.494134 3 1 0 2.564699 1.613954 0.288386 4 6 0 1.916244 -0.354959 0.000971 5 1 0 2.179837 -1.330211 -0.373105 6 6 0 0.523257 -0.222829 0.557212 7 1 0 0.365155 -0.953917 1.344159 8 1 0 0.377735 0.761069 0.983541 9 6 0 -0.572577 -0.458334 -0.544400 10 1 0 -0.477541 0.289648 -1.315210 11 1 0 -0.407424 -1.436823 -0.980444 12 6 0 -1.948997 -0.375779 0.086009 13 1 0 -2.270497 -1.214904 0.672623 14 6 0 -2.712716 0.695531 -0.024036 15 1 0 -3.658998 0.785170 0.474163 16 1 0 -2.412066 1.536472 -0.621541 --------------------------------------------------------------------- Rotational constants (GHZ): 11.4542518 1.4690122 1.4069896 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 213.6159563052 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) = -231.691659355 A.U. after 10 cycles Convg = 0.8096D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000095736 -0.000099577 -0.000142430 2 1 0.000008646 0.000047221 0.000196126 3 1 0.000035967 0.000109189 0.000029011 4 6 -0.000986770 0.000939325 -0.000807300 5 1 0.000156768 -0.000153252 0.000069960 6 6 0.004027259 0.003297074 -0.005866793 7 1 -0.000534189 -0.000238639 0.000860958 8 1 0.000199187 -0.000667585 -0.000000407 9 6 0.001660456 -0.003091517 0.012740027 10 1 -0.002819459 -0.000202193 -0.002030125 11 1 0.000407173 0.001155722 -0.001919167 12 6 -0.003015514 -0.005402745 -0.008844526 13 1 0.000040862 0.000286751 0.002256883 14 6 0.000193390 0.003116866 0.003285745 15 1 0.000711651 0.001646191 -0.000098054 16 1 -0.000181162 -0.000742830 0.000270092 ------------------------------------------------------------------- Cartesian Forces: Max 0.012740027 RMS 0.002900323 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007123317 RMS 0.001729702 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -5.30D-04 DEPred=-3.55D-04 R= 1.49D+00 SS= 1.41D+00 RLast= 1.07D-01 DXNew= 7.7478D-01 3.1991D-01 Trust test= 1.49D+00 RLast= 1.07D-01 DXMaxT set to 4.61D-01 ITU= 1 1 0 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00164 0.00234 0.00637 0.01684 0.01726 Eigenvalues --- 0.03194 0.03200 0.03212 0.03483 0.04158 Eigenvalues --- 0.04450 0.05488 0.05858 0.08872 0.09125 Eigenvalues --- 0.12228 0.12695 0.15594 0.15934 0.16000 Eigenvalues --- 0.16000 0.16018 0.16084 0.20985 0.21991 Eigenvalues --- 0.22925 0.26845 0.28877 0.31424 0.34939 Eigenvalues --- 0.35273 0.35362 0.35530 0.36309 0.36366 Eigenvalues --- 0.36653 0.36792 0.36809 0.36842 0.45135 Eigenvalues --- 0.62918 0.63755 RFO step: Lambda=-5.01147447D-04 EMin= 1.63696715D-03 Quartic linear search produced a step of 0.98390. Iteration 1 RMS(Cart)= 0.03500725 RMS(Int)= 0.00052523 Iteration 2 RMS(Cart)= 0.00077509 RMS(Int)= 0.00001161 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00001160 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02838 0.00000 -0.00003 0.00012 0.00009 2.02847 R2 2.03103 -0.00011 -0.00018 -0.00014 -0.00032 2.03071 R3 2.48772 -0.00016 -0.00015 -0.00001 -0.00016 2.48756 R4 2.03576 -0.00017 -0.00024 -0.00025 -0.00049 2.03527 R5 2.84545 0.00090 0.00046 0.00360 0.00406 2.84951 R6 2.05170 0.00047 0.00133 0.00035 0.00167 2.05337 R7 2.04492 0.00068 0.00026 0.00060 0.00087 2.04578 R8 2.96986 -0.00712 -0.01435 -0.01102 -0.02538 2.94448 R9 2.03763 0.00287 0.00425 0.00286 0.00711 2.04473 R10 2.04828 0.00092 0.00139 0.00064 0.00203 2.05031 R11 2.86514 -0.00213 -0.01452 -0.00104 -0.01556 2.84958 R12 2.02792 0.00179 0.00357 0.00213 0.00569 2.03361 R13 2.49493 -0.00452 -0.00559 -0.00207 -0.00766 2.48726 R14 2.02799 0.00016 -0.00007 0.00033 0.00027 2.02826 R15 2.03054 0.00021 0.00037 0.00049 0.00086 2.03140 A1 2.02959 0.00009 0.00043 0.00010 0.00053 2.03012 A2 2.12762 -0.00008 -0.00045 0.00018 -0.00027 2.12735 A3 2.12598 -0.00001 0.00002 -0.00028 -0.00026 2.12572 A4 2.08687 0.00010 0.00030 0.00062 0.00092 2.08779 A5 2.17632 0.00008 -0.00060 0.00177 0.00117 2.17748 A6 2.01981 -0.00017 0.00036 -0.00250 -0.00214 2.01767 A7 1.92131 -0.00009 0.00101 -0.00403 -0.00300 1.91831 A8 1.92808 0.00074 0.00438 -0.00366 0.00070 1.92878 A9 1.95301 -0.00187 -0.00738 0.00194 -0.00543 1.94757 A10 1.88295 -0.00039 -0.00051 -0.00330 -0.00382 1.87913 A11 1.88139 0.00136 0.00433 0.00722 0.01155 1.89294 A12 1.89509 0.00032 -0.00165 0.00196 0.00030 1.89539 A13 1.91312 -0.00219 -0.00028 -0.00665 -0.00693 1.90619 A14 1.88706 0.00042 0.00611 0.00168 0.00775 1.89482 A15 1.91070 0.00349 -0.01278 0.01464 0.00185 1.91255 A16 1.90203 -0.00029 0.00020 -0.01240 -0.01218 1.88985 A17 1.91716 0.00037 0.01028 0.00549 0.01579 1.93295 A18 1.93344 -0.00185 -0.00354 -0.00304 -0.00658 1.92686 A19 2.04507 -0.00413 -0.00685 -0.00993 -0.01678 2.02828 A20 2.13491 0.00684 0.00501 0.01722 0.02222 2.15713 A21 2.10222 -0.00269 0.00165 -0.00728 -0.00564 2.09658 A22 2.14023 -0.00153 -0.00455 -0.00369 -0.00827 2.13196 A23 2.11712 0.00097 0.00111 0.00207 0.00316 2.12027 A24 2.02583 0.00057 0.00353 0.00161 0.00512 2.03095 D1 -0.00251 -0.00010 -0.00123 0.00060 -0.00063 -0.00314 D2 -3.12210 -0.00021 -0.00435 0.00644 0.00209 -3.12000 D3 3.13988 0.00006 0.00000 -0.00033 -0.00033 3.13955 D4 0.02029 -0.00005 -0.00311 0.00551 0.00240 0.02269 D5 -2.18289 0.00022 0.00122 0.00225 0.00346 -2.17942 D6 -0.10514 0.00014 0.00395 -0.00666 -0.00270 -0.10784 D7 2.00857 -0.00021 -0.00010 -0.00540 -0.00551 2.00306 D8 0.97995 0.00010 -0.00179 0.00785 0.00606 0.98601 D9 3.05770 0.00003 0.00094 -0.00106 -0.00011 3.05758 D10 -1.11178 -0.00032 -0.00311 0.00020 -0.00292 -1.11470 D11 -1.08259 0.00076 -0.02006 0.02031 0.00024 -1.08235 D12 0.98872 -0.00058 -0.01642 0.00259 -0.01384 0.97489 D13 3.09661 -0.00051 -0.02457 0.00857 -0.01601 3.08060 D14 3.08562 0.00113 -0.01963 0.01933 -0.00030 3.08532 D15 -1.12625 -0.00022 -0.01600 0.00160 -0.01438 -1.14063 D16 0.98164 -0.00014 -0.02415 0.00758 -0.01656 0.96508 D17 1.05010 0.00069 -0.02049 0.01830 -0.00219 1.04791 D18 3.12141 -0.00065 -0.01685 0.00058 -0.01627 3.10515 D19 -1.05388 -0.00058 -0.02501 0.00656 -0.01845 -1.07233 D20 -1.31852 -0.00046 0.03263 0.02499 0.05760 -1.26092 D21 1.77546 -0.00006 0.02760 0.02505 0.05265 1.82811 D22 2.86315 -0.00018 0.03449 0.02060 0.05507 2.91822 D23 -0.32606 0.00022 0.02947 0.02065 0.05012 -0.27595 D24 0.76096 0.00113 0.02982 0.03443 0.06427 0.82522 D25 -2.42825 0.00153 0.02479 0.03449 0.05932 -2.36894 D26 -3.06809 -0.00144 -0.01459 -0.00152 -0.01610 -3.08420 D27 0.06789 -0.00085 -0.00415 -0.00362 -0.00776 0.06013 D28 0.02436 -0.00105 -0.01998 -0.00150 -0.02149 0.00287 D29 -3.12284 -0.00046 -0.00954 -0.00360 -0.01315 -3.13599 Item Value Threshold Converged? Maximum Force 0.007123 0.000450 NO RMS Force 0.001730 0.000300 NO Maximum Displacement 0.107289 0.001800 NO RMS Displacement 0.034936 0.001200 NO Predicted change in Energy=-4.394223D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.750831 -0.339442 0.725933 2 1 0 -3.764505 0.012592 0.698271 3 1 0 -2.605944 -1.389022 0.546587 4 6 0 -1.740327 0.468891 0.967346 5 1 0 -1.925559 1.515635 1.140507 6 6 0 -0.292018 0.050111 0.995099 7 1 0 0.156357 0.331220 1.944114 8 1 0 -0.205936 -1.024537 0.896597 9 6 0 0.520837 0.721017 -0.152503 10 1 0 0.119560 0.403516 -1.105892 11 1 0 0.403922 1.796914 -0.075345 12 6 0 1.974868 0.340248 -0.031369 13 1 0 2.518913 0.793222 0.779132 14 6 0 2.565530 -0.537449 -0.814412 15 1 0 3.588853 -0.829653 -0.675069 16 1 0 2.044425 -0.999422 -1.633308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073419 0.000000 3 H 1.074605 1.824772 0.000000 4 C 1.316359 2.092345 2.092409 0.000000 5 H 2.072259 2.415871 3.041825 1.077019 0.000000 6 C 2.503990 3.485352 2.761616 1.507895 2.199401 7 H 3.222653 4.126355 3.541557 2.137858 2.526459 8 H 2.641017 3.711924 2.452630 2.142356 3.077186 9 C 3.549653 4.426041 3.836373 2.535842 2.878914 10 H 3.485214 4.300440 3.656809 2.785996 3.235063 11 H 3.893396 4.599790 4.426769 2.729222 2.642706 12 C 4.834016 5.794836 4.930340 3.849241 4.238886 13 H 5.390357 6.332239 5.574982 4.275715 4.517278 14 C 5.538552 6.531469 5.414946 4.767367 5.311002 15 H 6.511122 7.527769 6.338837 5.725723 6.261425 16 H 5.384800 6.340670 5.150696 4.821172 5.457137 6 7 8 9 10 6 C 0.000000 7 H 1.086597 0.000000 8 H 1.082581 1.751179 0.000000 9 C 1.558152 2.163467 2.162352 0.000000 10 H 2.169897 3.051085 2.480977 1.082027 0.000000 11 H 2.163678 2.507541 3.045847 1.084978 1.756260 12 C 2.505311 2.685070 2.734898 1.507933 2.144940 13 H 2.915508 2.674379 3.277628 2.205779 3.076049 14 C 3.432948 3.764063 3.293300 2.490508 2.636881 15 H 4.315623 4.470994 4.111999 3.477121 3.707062 16 H 3.670014 4.258329 3.386026 2.733864 2.439571 11 12 13 14 15 11 H 0.000000 12 C 2.142820 0.000000 13 H 2.492130 1.076142 0.000000 14 C 3.266194 1.316203 2.076594 0.000000 15 H 4.171608 2.094748 2.427591 1.073308 0.000000 16 H 3.596943 2.089441 3.042791 1.074969 1.825459 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 2.796728 0.619253 -0.059781 2 1 0 3.770110 0.482757 -0.491203 3 1 0 2.581769 1.596810 0.331309 4 6 0 1.914698 -0.356674 -0.010880 5 1 0 2.166561 -1.322596 -0.415268 6 6 0 0.522704 -0.229885 0.554826 7 1 0 0.365870 -0.981465 1.323737 8 1 0 0.386257 0.741698 1.012416 9 6 0 -0.563110 -0.417211 -0.546879 10 1 0 -0.453578 0.360830 -1.290813 11 1 0 -0.403043 -1.375264 -1.030293 12 6 0 -1.933443 -0.367418 0.080473 13 1 0 -2.216778 -1.220712 0.671821 14 6 0 -2.741445 0.667090 -0.016052 15 1 0 -3.691264 0.698496 0.482795 16 1 0 -2.482697 1.528516 -0.604741 --------------------------------------------------------------------- Rotational constants (GHZ): 11.8028668 1.4612742 1.4053680 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 213.8988766845 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) = -231.692226122 A.U. after 11 cycles Convg = 0.6012D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000175856 0.000032737 -0.000044146 2 1 0.000021988 -0.000001755 0.000168244 3 1 0.000001559 -0.000010213 -0.000004662 4 6 -0.000458423 0.000066522 -0.000407252 5 1 0.000073805 0.000024173 0.000132143 6 6 -0.000298773 0.001375151 -0.001605109 7 1 -0.000403386 0.000109750 0.000151653 8 1 -0.000262333 -0.000594350 0.000115834 9 6 -0.000518284 -0.000489964 0.005939826 10 1 -0.000266833 -0.000197949 -0.000491906 11 1 0.000224489 0.000760922 -0.001022715 12 6 -0.000032032 -0.001528070 -0.003112634 13 1 -0.000198901 -0.000091847 0.000329854 14 6 0.001414784 0.000448999 -0.000169036 15 1 0.000245025 0.000529445 -0.000286187 16 1 0.000281461 -0.000433552 0.000306094 ------------------------------------------------------------------- Cartesian Forces: Max 0.005939826 RMS 0.001105581 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004718140 RMS 0.000947374 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 6 7 8 DE= -5.67D-04 DEPred=-4.39D-04 R= 1.29D+00 SS= 1.41D+00 RLast= 1.57D-01 DXNew= 7.7478D-01 4.7046D-01 Trust test= 1.29D+00 RLast= 1.57D-01 DXMaxT set to 4.70D-01 ITU= 1 1 1 0 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00150 0.00237 0.00637 0.01699 0.01737 Eigenvalues --- 0.03193 0.03201 0.03207 0.03321 0.04184 Eigenvalues --- 0.04429 0.05475 0.05634 0.08758 0.09048 Eigenvalues --- 0.12214 0.12707 0.15444 0.15884 0.16000 Eigenvalues --- 0.16001 0.16023 0.16046 0.20556 0.21988 Eigenvalues --- 0.22355 0.24007 0.29133 0.31405 0.34918 Eigenvalues --- 0.35041 0.35281 0.35514 0.36211 0.36369 Eigenvalues --- 0.36654 0.36801 0.36808 0.36836 0.47618 Eigenvalues --- 0.62932 0.70458 RFO step: Lambda=-2.45933457D-04 EMin= 1.49563093D-03 Quartic linear search produced a step of 0.46679. Iteration 1 RMS(Cart)= 0.05372450 RMS(Int)= 0.00119893 Iteration 2 RMS(Cart)= 0.00179384 RMS(Int)= 0.00001295 Iteration 3 RMS(Cart)= 0.00000132 RMS(Int)= 0.00001289 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001289 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02847 -0.00003 0.00004 -0.00010 -0.00006 2.02841 R2 2.03071 0.00001 -0.00015 0.00011 -0.00004 2.03067 R3 2.48756 -0.00019 -0.00007 -0.00034 -0.00042 2.48714 R4 2.03527 0.00003 -0.00023 0.00026 0.00003 2.03530 R5 2.84951 0.00021 0.00189 -0.00035 0.00155 2.85105 R6 2.05337 -0.00001 0.00078 0.00003 0.00081 2.05419 R7 2.04578 0.00056 0.00040 0.00092 0.00132 2.04710 R8 2.94448 -0.00093 -0.01185 0.00255 -0.00930 2.93518 R9 2.04473 0.00059 0.00332 -0.00032 0.00299 2.04773 R10 2.05031 0.00066 0.00095 0.00132 0.00227 2.05258 R11 2.84958 0.00169 -0.00726 0.00175 -0.00551 2.84407 R12 2.03361 0.00011 0.00266 -0.00035 0.00231 2.03592 R13 2.48726 0.00060 -0.00358 0.00205 -0.00152 2.48574 R14 2.02826 0.00005 0.00012 -0.00014 -0.00002 2.02824 R15 2.03140 -0.00018 0.00040 -0.00049 -0.00009 2.03131 A1 2.03012 0.00003 0.00025 0.00010 0.00034 2.03046 A2 2.12735 -0.00005 -0.00013 -0.00035 -0.00048 2.12687 A3 2.12572 0.00003 -0.00012 0.00025 0.00013 2.12584 A4 2.08779 0.00012 0.00043 0.00071 0.00114 2.08893 A5 2.17748 -0.00005 0.00055 -0.00074 -0.00020 2.17728 A6 2.01767 -0.00007 -0.00100 0.00017 -0.00083 2.01684 A7 1.91831 -0.00021 -0.00140 -0.00170 -0.00310 1.91521 A8 1.92878 -0.00013 0.00033 -0.00130 -0.00097 1.92781 A9 1.94757 -0.00025 -0.00254 -0.00052 -0.00305 1.94452 A10 1.87913 -0.00002 -0.00178 0.00066 -0.00115 1.87797 A11 1.89294 0.00031 0.00539 0.00016 0.00554 1.89848 A12 1.89539 0.00032 0.00014 0.00283 0.00296 1.89836 A13 1.90619 -0.00138 -0.00324 0.00063 -0.00262 1.90357 A14 1.89482 -0.00068 0.00362 0.00140 0.00503 1.89985 A15 1.91255 0.00472 0.00086 0.00772 0.00856 1.92111 A16 1.88985 0.00034 -0.00569 -0.00044 -0.00611 1.88374 A17 1.93295 -0.00146 0.00737 -0.00719 0.00019 1.93313 A18 1.92686 -0.00159 -0.00307 -0.00206 -0.00516 1.92170 A19 2.02828 -0.00200 -0.00783 -0.00203 -0.00990 2.01838 A20 2.15713 0.00362 0.01037 0.00299 0.01332 2.17046 A21 2.09658 -0.00159 -0.00263 -0.00018 -0.00284 2.09373 A22 2.13196 -0.00042 -0.00386 0.00002 -0.00385 2.12811 A23 2.12027 0.00060 0.00147 0.00107 0.00254 2.12281 A24 2.03095 -0.00018 0.00239 -0.00109 0.00129 2.03224 D1 -0.00314 -0.00007 -0.00030 -0.00026 -0.00055 -0.00369 D2 -3.12000 -0.00021 0.00098 -0.00789 -0.00691 -3.12692 D3 3.13955 0.00007 -0.00015 0.00293 0.00278 -3.14085 D4 0.02269 -0.00007 0.00112 -0.00470 -0.00358 0.01911 D5 -2.17942 0.00016 0.00162 0.00351 0.00512 -2.17430 D6 -0.10784 -0.00007 -0.00126 0.00245 0.00118 -0.10666 D7 2.00306 0.00008 -0.00257 0.00479 0.00222 2.00528 D8 0.98601 0.00003 0.00283 -0.00386 -0.00103 0.98498 D9 3.05758 -0.00020 -0.00005 -0.00492 -0.00497 3.05262 D10 -1.11470 -0.00005 -0.00136 -0.00257 -0.00393 -1.11863 D11 -1.08235 0.00034 0.00011 -0.00292 -0.00281 -1.08516 D12 0.97489 -0.00042 -0.00646 -0.00228 -0.00876 0.96613 D13 3.08060 0.00005 -0.00748 0.00071 -0.00676 3.07384 D14 3.08532 0.00055 -0.00014 -0.00057 -0.00070 3.08462 D15 -1.14063 -0.00021 -0.00671 0.00007 -0.00665 -1.14728 D16 0.96508 0.00027 -0.00773 0.00306 -0.00465 0.96044 D17 1.04791 0.00023 -0.00102 -0.00297 -0.00400 1.04391 D18 3.10515 -0.00053 -0.00759 -0.00233 -0.00994 3.09520 D19 -1.07233 -0.00005 -0.00861 0.00066 -0.00794 -1.08027 D20 -1.26092 -0.00021 0.02689 0.06718 0.09410 -1.16682 D21 1.82811 0.00030 0.02457 0.08429 0.10888 1.93699 D22 2.91822 -0.00062 0.02571 0.06595 0.09165 3.00987 D23 -0.27595 -0.00011 0.02339 0.08306 0.10643 -0.16951 D24 0.82522 0.00093 0.03000 0.07249 0.10249 0.92771 D25 -2.36894 0.00144 0.02769 0.08960 0.11727 -2.25167 D26 -3.08420 -0.00081 -0.00752 -0.01504 -0.02257 -3.10676 D27 0.06013 -0.00063 -0.00362 -0.01324 -0.01687 0.04326 D28 0.00287 -0.00029 -0.01003 0.00266 -0.00736 -0.00449 D29 -3.13599 -0.00010 -0.00614 0.00446 -0.00166 -3.13765 Item Value Threshold Converged? Maximum Force 0.004718 0.000450 NO RMS Force 0.000947 0.000300 NO Maximum Displacement 0.148036 0.001800 NO RMS Displacement 0.053678 0.001200 NO Predicted change in Energy=-2.007287D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.764752 -0.322047 0.740146 2 1 0 -3.774812 0.039410 0.704290 3 1 0 -2.630428 -1.377418 0.588895 4 6 0 -1.746623 0.481947 0.962021 5 1 0 -1.920490 1.534535 1.109781 6 6 0 -0.302371 0.048080 1.007983 7 1 0 0.141287 0.348800 1.953691 8 1 0 -0.228758 -1.030551 0.939938 9 6 0 0.516423 0.678976 -0.151360 10 1 0 0.113502 0.335791 -1.096924 11 1 0 0.405128 1.758744 -0.112616 12 6 0 1.968147 0.303565 -0.022360 13 1 0 2.482119 0.714885 0.830496 14 6 0 2.602008 -0.503989 -0.844763 15 1 0 3.631335 -0.770252 -0.697933 16 1 0 2.116430 -0.926639 -1.705601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073386 0.000000 3 H 1.074583 1.824920 0.000000 4 C 1.316139 2.091845 2.092265 0.000000 5 H 2.072753 2.416264 3.042171 1.077035 0.000000 6 C 2.504406 3.485707 2.761798 1.508713 2.199596 7 H 3.219905 4.122203 3.539053 2.136666 2.523703 8 H 2.640674 3.711448 2.451849 2.142907 3.077413 9 C 3.544424 4.422203 3.831371 2.529785 2.874196 10 H 3.477344 4.295486 3.647769 2.778611 3.231665 11 H 3.886519 4.592967 4.420659 2.723065 2.636859 12 C 4.834578 5.794772 4.934190 3.847121 4.233029 13 H 5.349117 6.294552 5.529398 4.237195 4.486959 14 C 5.598853 6.584731 5.495147 4.811147 5.331868 15 H 6.571064 7.581081 6.421390 5.765924 6.277152 16 H 5.493009 6.437978 5.291557 4.901377 5.502770 6 7 8 9 10 6 C 0.000000 7 H 1.087028 0.000000 8 H 1.083279 1.751353 0.000000 9 C 1.553232 2.163558 2.160719 0.000000 10 H 2.164800 3.050769 2.476457 1.083611 0.000000 11 H 2.163947 2.515388 3.047924 1.086179 1.754623 12 C 2.506418 2.691513 2.744499 1.505017 2.143696 13 H 2.868714 2.622038 3.226047 2.197565 3.077175 14 C 3.488964 3.822793 3.387575 2.495973 2.638462 15 H 4.365072 4.523696 4.201273 3.478747 3.709134 16 H 3.763537 4.349524 3.536889 2.748397 2.444573 11 12 13 14 15 11 H 0.000000 12 C 2.137456 0.000000 13 H 2.508584 1.077365 0.000000 14 C 3.237635 1.315398 2.075216 0.000000 15 H 4.140872 2.091812 2.421244 1.073298 0.000000 16 H 3.560539 2.090142 3.043045 1.074924 1.826141 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 2.810811 0.614978 -0.028626 2 1 0 3.778324 0.506146 -0.480548 3 1 0 2.609884 1.557623 0.446534 4 6 0 1.920742 -0.354308 -0.050635 5 1 0 2.158484 -1.285883 -0.536075 6 6 0 0.538103 -0.265900 0.546618 7 1 0 0.390877 -1.078682 1.253257 8 1 0 0.418420 0.664652 1.088136 9 6 0 -0.559442 -0.351156 -0.549126 10 1 0 -0.452376 0.490175 -1.223597 11 1 0 -0.411975 -1.261129 -1.123572 12 6 0 -1.923959 -0.355589 0.085816 13 1 0 -2.161969 -1.226647 0.673460 14 6 0 -2.787963 0.632146 -0.004435 15 1 0 -3.739678 0.600888 0.490772 16 1 0 -2.579745 1.511826 -0.586046 --------------------------------------------------------------------- Rotational constants (GHZ): 12.2216524 1.4405286 1.3926985 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 213.7281543435 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) = -231.692479586 A.U. after 11 cycles Convg = 0.4323D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000047429 0.000027240 0.000099591 2 1 -0.000012693 -0.000011664 -0.000066828 3 1 -0.000007201 -0.000002349 -0.000040622 4 6 -0.000143872 -0.000317303 0.000311348 5 1 0.000046436 0.000008380 -0.000042614 6 6 -0.001567010 0.000691215 -0.000342446 7 1 -0.000212367 0.000228785 -0.000210980 8 1 -0.000265909 -0.000198804 0.000048262 9 6 -0.001188360 -0.000087822 0.002458422 10 1 0.000327945 0.000045565 0.000125049 11 1 0.000110625 0.000213030 -0.000248703 12 6 0.001411506 -0.000062611 -0.001058256 13 1 -0.000049063 -0.000272999 -0.000371108 14 6 0.001247464 0.000103242 -0.000785682 15 1 0.000088036 -0.000014718 -0.000190741 16 1 0.000261893 -0.000349189 0.000315310 ------------------------------------------------------------------- Cartesian Forces: Max 0.002458422 RMS 0.000596946 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004129238 RMS 0.000777467 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 DE= -2.53D-04 DEPred=-2.01D-04 R= 1.26D+00 SS= 1.41D+00 RLast= 2.58D-01 DXNew= 7.9122D-01 7.7504D-01 Trust test= 1.26D+00 RLast= 2.58D-01 DXMaxT set to 7.75D-01 ITU= 1 1 1 1 0 -1 1 1 0 Eigenvalues --- 0.00169 0.00238 0.00637 0.01645 0.01738 Eigenvalues --- 0.02961 0.03201 0.03202 0.03311 0.04198 Eigenvalues --- 0.04361 0.05338 0.05465 0.08549 0.09108 Eigenvalues --- 0.12125 0.12741 0.15269 0.15809 0.16000 Eigenvalues --- 0.16001 0.16015 0.16046 0.18423 0.22000 Eigenvalues --- 0.22437 0.23630 0.29082 0.31399 0.34639 Eigenvalues --- 0.35006 0.35282 0.35532 0.36177 0.36369 Eigenvalues --- 0.36654 0.36802 0.36808 0.36839 0.47344 Eigenvalues --- 0.62938 0.73296 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 RFO step: Lambda=-7.04864663D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.50609 -0.50609 Iteration 1 RMS(Cart)= 0.02468131 RMS(Int)= 0.00022063 Iteration 2 RMS(Cart)= 0.00036990 RMS(Int)= 0.00001663 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00001663 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02841 0.00001 -0.00003 0.00004 0.00001 2.02842 R2 2.03067 0.00001 -0.00002 -0.00003 -0.00005 2.03062 R3 2.48714 0.00005 -0.00021 0.00009 -0.00013 2.48702 R4 2.03530 -0.00001 0.00002 -0.00010 -0.00008 2.03522 R5 2.85105 0.00006 0.00078 0.00045 0.00123 2.85229 R6 2.05419 -0.00021 0.00041 -0.00031 0.00011 2.05429 R7 2.04710 0.00018 0.00067 0.00011 0.00078 2.04788 R8 2.93518 0.00081 -0.00471 -0.00120 -0.00590 2.92928 R9 2.04773 -0.00025 0.00151 0.00029 0.00180 2.04953 R10 2.05258 0.00019 0.00115 0.00001 0.00116 2.05374 R11 2.84407 0.00282 -0.00279 0.00527 0.00248 2.84655 R12 2.03592 -0.00042 0.00117 -0.00035 0.00082 2.03675 R13 2.48574 0.00134 -0.00077 0.00007 -0.00070 2.48504 R14 2.02824 0.00006 -0.00001 0.00009 0.00008 2.02832 R15 2.03131 -0.00023 -0.00004 -0.00017 -0.00021 2.03110 A1 2.03046 -0.00003 0.00017 -0.00014 0.00003 2.03049 A2 2.12687 0.00003 -0.00024 0.00020 -0.00004 2.12683 A3 2.12584 0.00000 0.00006 -0.00005 0.00002 2.12586 A4 2.08893 0.00000 0.00058 -0.00014 0.00043 2.08936 A5 2.17728 0.00009 -0.00010 0.00028 0.00017 2.17746 A6 2.01684 -0.00009 -0.00042 -0.00020 -0.00062 2.01622 A7 1.91521 -0.00020 -0.00157 -0.00043 -0.00200 1.91321 A8 1.92781 -0.00039 -0.00049 -0.00086 -0.00135 1.92646 A9 1.94452 0.00055 -0.00155 0.00015 -0.00139 1.94313 A10 1.87797 0.00017 -0.00058 0.00081 0.00021 1.87819 A11 1.89848 -0.00023 0.00280 -0.00089 0.00191 1.90039 A12 1.89836 0.00009 0.00150 0.00125 0.00275 1.90110 A13 1.90357 -0.00099 -0.00133 -0.00143 -0.00277 1.90079 A14 1.89985 -0.00101 0.00255 -0.00172 0.00084 1.90069 A15 1.92111 0.00413 0.00433 0.01196 0.01627 1.93739 A16 1.88374 0.00049 -0.00309 -0.00235 -0.00547 1.87827 A17 1.93313 -0.00150 0.00009 -0.00189 -0.00184 1.93130 A18 1.92170 -0.00121 -0.00261 -0.00485 -0.00752 1.91418 A19 2.01838 -0.00063 -0.00501 0.00077 -0.00429 2.01409 A20 2.17046 0.00166 0.00674 0.00266 0.00936 2.17981 A21 2.09373 -0.00102 -0.00144 -0.00322 -0.00470 2.08903 A22 2.12811 0.00001 -0.00195 -0.00078 -0.00274 2.12537 A23 2.12281 0.00031 0.00128 0.00156 0.00284 2.12565 A24 2.03224 -0.00032 0.00065 -0.00073 -0.00008 2.03216 D1 -0.00369 0.00003 -0.00028 0.00012 -0.00016 -0.00385 D2 -3.12692 0.00007 -0.00350 0.00434 0.00084 -3.12607 D3 -3.14085 -0.00005 0.00141 -0.00405 -0.00264 3.13970 D4 0.01911 -0.00001 -0.00181 0.00018 -0.00163 0.01747 D5 -2.17430 0.00001 0.00259 -0.00179 0.00080 -2.17350 D6 -0.10666 -0.00014 0.00060 -0.00159 -0.00099 -0.10765 D7 2.00528 0.00008 0.00112 -0.00049 0.00064 2.00592 D8 0.98498 0.00005 -0.00052 0.00227 0.00175 0.98673 D9 3.05262 -0.00010 -0.00251 0.00248 -0.00004 3.05258 D10 -1.11863 0.00012 -0.00199 0.00358 0.00159 -1.11703 D11 -1.08516 0.00028 -0.00142 0.01502 0.01360 -1.07156 D12 0.96613 -0.00026 -0.00443 0.01041 0.00596 0.97209 D13 3.07384 0.00015 -0.00342 0.01072 0.00732 3.08116 D14 3.08462 0.00033 -0.00035 0.01605 0.01571 3.10033 D15 -1.14728 -0.00021 -0.00336 0.01145 0.00807 -1.13921 D16 0.96044 0.00020 -0.00235 0.01176 0.00943 0.96986 D17 1.04391 0.00021 -0.00202 0.01489 0.01287 1.05678 D18 3.09520 -0.00033 -0.00503 0.01028 0.00522 3.10043 D19 -1.08027 0.00008 -0.00402 0.01059 0.00658 -1.07369 D20 -1.16682 -0.00007 0.04762 -0.01783 0.02982 -1.13700 D21 1.93699 0.00019 0.05510 -0.01147 0.04365 1.98064 D22 3.00987 -0.00058 0.04638 -0.02268 0.02371 3.03358 D23 -0.16951 -0.00032 0.05386 -0.01632 0.03755 -0.13197 D24 0.92771 0.00053 0.05187 -0.01546 0.03638 0.96409 D25 -2.25167 0.00079 0.05935 -0.00910 0.05021 -2.20146 D26 -3.10676 -0.00024 -0.01142 -0.00699 -0.01842 -3.12518 D27 0.04326 -0.00046 -0.00854 -0.01374 -0.02229 0.02098 D28 -0.00449 0.00004 -0.00372 -0.00029 -0.00401 -0.00850 D29 -3.13765 -0.00018 -0.00084 -0.00704 -0.00788 3.13766 Item Value Threshold Converged? Maximum Force 0.004129 0.000450 NO RMS Force 0.000777 0.000300 NO Maximum Displacement 0.064866 0.001800 NO RMS Displacement 0.024581 0.001200 NO Predicted change in Energy=-8.452739D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.772408 -0.316137 0.741648 2 1 0 -3.780644 0.048841 0.692432 3 1 0 -2.641151 -1.373973 0.605920 4 6 0 -1.752679 0.487102 0.958457 5 1 0 -1.922779 1.542642 1.088115 6 6 0 -0.309845 0.048384 1.021260 7 1 0 0.126216 0.362006 1.966377 8 1 0 -0.241401 -1.031976 0.971034 9 6 0 0.516264 0.658990 -0.139576 10 1 0 0.107037 0.312543 -1.082332 11 1 0 0.413363 1.740598 -0.113988 12 6 0 1.970703 0.285014 -0.022212 13 1 0 2.482061 0.682115 0.839460 14 6 0 2.618592 -0.489674 -0.864469 15 1 0 3.653829 -0.735927 -0.724098 16 1 0 2.140988 -0.906710 -1.732338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073392 0.000000 3 H 1.074555 1.824920 0.000000 4 C 1.316073 2.091766 2.092192 0.000000 5 H 2.072913 2.416541 3.042239 1.076992 0.000000 6 C 2.505050 3.486341 2.762353 1.509366 2.199735 7 H 3.218985 4.121233 3.538755 2.135836 2.522623 8 H 2.640273 3.711068 2.451340 2.142828 3.077238 9 C 3.541581 4.419043 3.828573 2.526524 2.870017 10 H 3.466028 4.281752 3.639652 2.766557 3.216231 11 H 3.887340 4.593697 4.421411 2.722706 2.634730 12 C 4.841691 5.800387 4.941254 3.855661 4.239535 13 H 5.349348 6.296358 5.525336 4.240897 4.494992 14 C 5.627843 6.607887 5.532533 4.835820 5.344806 15 H 6.604632 7.608798 6.465510 5.792850 6.290831 16 H 5.532707 6.469801 5.343654 4.933937 5.519827 6 7 8 9 10 6 C 0.000000 7 H 1.087085 0.000000 8 H 1.083690 1.751866 0.000000 9 C 1.550109 2.162262 2.160295 0.000000 10 H 2.160711 3.049171 2.479002 1.084565 0.000000 11 H 2.162269 2.512148 3.048467 1.086793 1.752389 12 C 2.519073 2.713401 2.759421 1.506329 2.144263 13 H 2.868694 2.631048 3.220662 2.196225 3.077435 14 C 3.524376 3.866651 3.441326 2.502935 2.645548 15 H 4.401378 4.570357 4.258396 3.483070 3.715824 16 H 3.808030 4.398800 3.605508 2.761890 2.458870 11 12 13 14 15 11 H 0.000000 12 C 2.133648 0.000000 13 H 2.511764 1.077801 0.000000 14 C 3.224960 1.315028 2.072464 0.000000 15 H 4.123836 2.089947 2.414249 1.073341 0.000000 16 H 3.551335 2.091348 3.042178 1.074812 1.826035 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 2.817224 0.615909 -0.013024 2 1 0 3.779055 0.529805 -0.481681 3 1 0 2.622227 1.534092 0.510029 4 6 0 1.926005 -0.350588 -0.073513 5 1 0 2.156390 -1.256396 -0.608626 6 6 0 0.549794 -0.291966 0.543571 7 1 0 0.412262 -1.139603 1.210166 8 1 0 0.438817 0.610377 1.133356 9 6 0 -0.556604 -0.322489 -0.541689 10 1 0 -0.445034 0.545872 -1.181832 11 1 0 -0.419662 -1.206189 -1.159297 12 6 0 -1.926423 -0.348613 0.084362 13 1 0 -2.157586 -1.233942 0.653933 14 6 0 -2.810600 0.621159 0.000264 15 1 0 -3.768736 0.555582 0.479572 16 1 0 -2.614108 1.519935 -0.555444 --------------------------------------------------------------------- Rotational constants (GHZ): 12.3740847 1.4289708 1.3833363 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 213.5062690520 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) = -231.692576886 A.U. after 11 cycles Convg = 0.2984D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000025752 0.000039966 -0.000077593 2 1 -0.000007480 -0.000019239 -0.000011266 3 1 -0.000018576 -0.000034118 0.000061015 4 6 0.000177497 -0.000277043 0.000184414 5 1 -0.000006013 0.000020959 0.000035988 6 6 -0.001331297 -0.000073079 0.000869961 7 1 -0.000045341 0.000105089 -0.000180469 8 1 -0.000195580 0.000034228 0.000020029 9 6 -0.000795614 0.000260992 -0.000826001 10 1 0.000725039 0.000037800 0.000417014 11 1 -0.000035864 0.000020440 0.000096577 12 6 0.000816835 0.000762498 0.001008575 13 1 -0.000098882 -0.000115438 -0.000524821 14 6 0.000636450 -0.000547497 -0.000984139 15 1 -0.000021952 -0.000302291 -0.000125558 16 1 0.000226529 0.000086734 0.000036273 ------------------------------------------------------------------- Cartesian Forces: Max 0.001331297 RMS 0.000439675 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001551389 RMS 0.000418923 Search for a local minimum. Step number 10 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 DE= -9.73D-05 DEPred=-8.45D-05 R= 1.15D+00 SS= 1.41D+00 RLast= 1.05D-01 DXNew= 1.3035D+00 3.1507D-01 Trust test= 1.15D+00 RLast= 1.05D-01 DXMaxT set to 7.75D-01 ITU= 1 1 1 1 1 0 -1 1 1 0 Eigenvalues --- 0.00136 0.00237 0.00637 0.01632 0.01735 Eigenvalues --- 0.03177 0.03200 0.03284 0.03320 0.04202 Eigenvalues --- 0.04273 0.05404 0.05494 0.08605 0.09157 Eigenvalues --- 0.12515 0.12922 0.15630 0.15841 0.16000 Eigenvalues --- 0.16000 0.16002 0.16085 0.19472 0.22000 Eigenvalues --- 0.22923 0.23286 0.29337 0.31398 0.34029 Eigenvalues --- 0.34999 0.35289 0.35543 0.36082 0.36369 Eigenvalues --- 0.36654 0.36800 0.36807 0.36818 0.39067 Eigenvalues --- 0.62940 0.67541 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 RFO step: Lambda=-1.90066812D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.12854 -0.06877 -0.05977 Iteration 1 RMS(Cart)= 0.01971824 RMS(Int)= 0.00017027 Iteration 2 RMS(Cart)= 0.00024119 RMS(Int)= 0.00000404 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000404 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02842 0.00000 0.00000 0.00000 0.00000 2.02841 R2 2.03062 0.00002 -0.00001 0.00004 0.00003 2.03065 R3 2.48702 0.00005 -0.00004 0.00010 0.00006 2.48708 R4 2.03522 0.00003 -0.00001 0.00004 0.00003 2.03525 R5 2.85229 -0.00020 0.00025 -0.00094 -0.00069 2.85160 R6 2.05429 -0.00014 0.00006 -0.00027 -0.00020 2.05409 R7 2.04788 -0.00005 0.00018 -0.00026 -0.00008 2.04780 R8 2.92928 0.00153 -0.00131 0.00469 0.00337 2.93265 R9 2.04953 -0.00065 0.00041 -0.00160 -0.00119 2.04834 R10 2.05374 0.00003 0.00028 0.00001 0.00029 2.05403 R11 2.84655 0.00149 -0.00001 0.00292 0.00291 2.84946 R12 2.03675 -0.00051 0.00024 -0.00113 -0.00089 2.03586 R13 2.48504 0.00155 -0.00018 0.00173 0.00155 2.48660 R14 2.02832 0.00003 0.00001 0.00006 0.00007 2.02839 R15 2.03110 -0.00016 -0.00003 -0.00035 -0.00038 2.03072 A1 2.03049 -0.00003 0.00002 -0.00013 -0.00010 2.03039 A2 2.12683 0.00002 -0.00003 0.00009 0.00006 2.12689 A3 2.12586 0.00001 0.00001 0.00003 0.00004 2.12590 A4 2.08936 -0.00001 0.00012 -0.00016 -0.00003 2.08932 A5 2.17746 0.00003 0.00001 -0.00007 -0.00006 2.17740 A6 2.01622 -0.00001 -0.00013 0.00023 0.00010 2.01633 A7 1.91321 -0.00009 -0.00044 0.00011 -0.00033 1.91288 A8 1.92646 -0.00029 -0.00023 -0.00068 -0.00091 1.92555 A9 1.94313 0.00046 -0.00036 0.00101 0.00065 1.94378 A10 1.87819 0.00012 -0.00004 0.00106 0.00101 1.87920 A11 1.90039 -0.00024 0.00058 -0.00171 -0.00114 1.89925 A12 1.90110 0.00003 0.00053 0.00020 0.00073 1.90183 A13 1.90079 -0.00002 -0.00051 0.00176 0.00124 1.90204 A14 1.90069 -0.00056 0.00041 -0.00200 -0.00159 1.89910 A15 1.93739 0.00142 0.00260 0.00223 0.00483 1.94221 A16 1.87827 0.00026 -0.00107 0.00194 0.00086 1.87913 A17 1.93130 -0.00086 -0.00023 -0.00434 -0.00458 1.92672 A18 1.91418 -0.00026 -0.00128 0.00044 -0.00085 1.91333 A19 2.01409 0.00022 -0.00114 0.00188 0.00073 2.01482 A20 2.17981 -0.00019 0.00200 -0.00265 -0.00066 2.17916 A21 2.08903 -0.00002 -0.00077 0.00079 0.00001 2.08904 A22 2.12537 0.00027 -0.00058 0.00160 0.00101 2.12639 A23 2.12565 0.00001 0.00052 -0.00028 0.00023 2.12588 A24 2.03216 -0.00028 0.00007 -0.00131 -0.00124 2.03091 D1 -0.00385 0.00001 -0.00005 0.00006 0.00001 -0.00384 D2 -3.12607 0.00001 -0.00030 -0.00024 -0.00055 -3.12662 D3 3.13970 0.00006 -0.00017 0.00152 0.00134 3.14104 D4 0.01747 0.00006 -0.00042 0.00121 0.00079 0.01826 D5 -2.17350 0.00001 0.00041 0.00032 0.00073 -2.17277 D6 -0.10765 -0.00007 -0.00006 0.00127 0.00121 -0.10644 D7 2.00592 0.00007 0.00021 0.00174 0.00195 2.00787 D8 0.98673 0.00001 0.00016 0.00003 0.00019 0.98692 D9 3.05258 -0.00007 -0.00030 0.00098 0.00068 3.05326 D10 -1.11703 0.00007 -0.00003 0.00145 0.00142 -1.11562 D11 -1.07156 -0.00002 0.00158 0.00009 0.00167 -1.06989 D12 0.97209 -0.00003 0.00024 0.00226 0.00250 0.97459 D13 3.08116 0.00017 0.00054 0.00291 0.00344 3.08460 D14 3.10033 -0.00004 0.00198 0.00044 0.00242 3.10275 D15 -1.13921 -0.00005 0.00064 0.00262 0.00325 -1.13595 D16 0.96986 0.00014 0.00093 0.00326 0.00419 0.97406 D17 1.05678 -0.00006 0.00141 0.00002 0.00144 1.05822 D18 3.10043 -0.00008 0.00008 0.00220 0.00227 3.10270 D19 -1.07369 0.00012 0.00037 0.00284 0.00322 -1.07048 D20 -1.13700 0.00012 0.00946 0.02586 0.03532 -1.10168 D21 1.98064 0.00019 0.01212 0.02717 0.03929 2.01993 D22 3.03358 -0.00022 0.00853 0.02508 0.03361 3.06720 D23 -0.13197 -0.00015 0.01119 0.02639 0.03758 -0.09438 D24 0.96409 0.00015 0.01080 0.02508 0.03587 0.99996 D25 -2.20146 0.00022 0.01346 0.02639 0.03984 -2.16161 D26 -3.12518 0.00012 -0.00372 0.00277 -0.00095 -3.12613 D27 0.02098 0.00006 -0.00387 0.00212 -0.00176 0.01922 D28 -0.00850 0.00019 -0.00095 0.00414 0.00319 -0.00531 D29 3.13766 0.00013 -0.00111 0.00349 0.00238 3.14004 Item Value Threshold Converged? Maximum Force 0.001551 0.000450 NO RMS Force 0.000419 0.000300 NO Maximum Displacement 0.066423 0.001800 NO RMS Displacement 0.019703 0.001200 NO Predicted change in Energy=-2.199282D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.777321 -0.314063 0.745987 2 1 0 -3.785004 0.051308 0.689039 3 1 0 -2.647071 -1.373922 0.625816 4 6 0 -1.757259 0.490844 0.955115 5 1 0 -1.926545 1.548204 1.070336 6 6 0 -0.315558 0.051300 1.028506 7 1 0 0.117326 0.376700 1.970974 8 1 0 -0.249279 -1.029701 0.991933 9 6 0 0.517445 0.647448 -0.137292 10 1 0 0.111832 0.292691 -1.077790 11 1 0 0.417161 1.729653 -0.122090 12 6 0 1.972920 0.271971 -0.017813 13 1 0 2.477488 0.647621 0.856797 14 6 0 2.629141 -0.477858 -0.877228 15 1 0 3.663772 -0.726798 -0.736850 16 1 0 2.159100 -0.871560 -1.759751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073390 0.000000 3 H 1.074573 1.824876 0.000000 4 C 1.316107 2.091827 2.092262 0.000000 5 H 2.072936 2.416600 3.042299 1.077007 0.000000 6 C 2.504712 3.486014 2.762132 1.509002 2.199488 7 H 3.218187 4.120366 3.537799 2.135197 2.522098 8 H 2.638867 3.709673 2.449885 2.141825 3.076518 9 C 3.544032 4.421456 3.831767 2.528271 2.871030 10 H 3.470089 4.285474 3.645740 2.768659 3.216480 11 H 3.890379 4.597060 4.425050 2.724540 2.635860 12 C 4.846815 5.805345 4.946468 3.861183 4.244840 13 H 5.343232 6.293055 5.513719 4.238788 4.500239 14 C 5.647254 6.623780 5.558820 4.851429 5.352775 15 H 6.622449 7.623836 6.488634 5.808010 6.300254 16 H 5.563971 6.494661 5.389116 4.956259 5.527851 6 7 8 9 10 6 C 0.000000 7 H 1.086977 0.000000 8 H 1.083648 1.752394 0.000000 9 C 1.551893 2.162912 2.162370 0.000000 10 H 2.162734 3.049927 2.482514 1.083933 0.000000 11 H 2.162780 2.510239 3.049463 1.086948 1.752556 12 C 2.525988 2.722035 2.766245 1.507869 2.141875 13 H 2.861152 2.623958 3.204205 2.197722 3.076512 14 C 3.547264 3.892523 3.476147 2.504612 2.640229 15 H 4.422328 4.596444 4.288638 3.485312 3.711047 16 H 3.840570 4.432302 3.660199 2.763112 2.451908 11 12 13 14 15 11 H 0.000000 12 C 2.134502 0.000000 13 H 2.524670 1.077332 0.000000 14 C 3.214996 1.315851 2.072811 0.000000 15 H 4.117350 2.091299 2.415783 1.073377 0.000000 16 H 3.533072 2.092050 3.042302 1.074610 1.825190 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 2.822312 0.616017 0.001159 2 1 0 3.781028 0.547341 -0.476662 3 1 0 2.632150 1.512999 0.561489 4 6 0 1.929684 -0.346737 -0.090801 5 1 0 2.155709 -1.231413 -0.661946 6 6 0 0.558134 -0.311076 0.537422 7 1 0 0.424884 -1.183557 1.171884 8 1 0 0.452676 0.568585 1.161416 9 6 0 -0.557760 -0.301213 -0.541028 10 1 0 -0.450900 0.588593 -1.150732 11 1 0 -0.425879 -1.163351 -1.189704 12 6 0 -1.927347 -0.345637 0.088199 13 1 0 -2.147300 -1.234558 0.655722 14 6 0 -2.824941 0.612880 0.004324 15 1 0 -3.782016 0.535828 0.484125 16 1 0 -2.640840 1.514129 -0.551233 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4656355 1.4209567 1.3772907 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 213.3202595325 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) = -231.692599108 A.U. after 11 cycles Convg = 0.2200D-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 -0.000012158 0.000022599 0.000036535 2 1 0.000002613 -0.000004554 -0.000012697 3 1 -0.000002954 -0.000009503 -0.000010840 4 6 0.000066763 -0.000098019 0.000001945 5 1 -0.000012134 0.000013669 -0.000001772 6 6 -0.000357496 -0.000041356 0.000166029 7 1 0.000017072 0.000031873 -0.000095933 8 1 -0.000061239 0.000000348 0.000036720 9 6 -0.000352709 0.000095443 -0.000298398 10 1 0.000172296 0.000074886 0.000136244 11 1 -0.000012785 -0.000018004 0.000066971 12 6 0.000377070 0.000091226 0.000484930 13 1 0.000036436 0.000001471 -0.000228634 14 6 0.000106839 -0.000072629 -0.000245425 15 1 -0.000006781 -0.000051418 -0.000053990 16 1 0.000039167 -0.000036033 0.000018315 ------------------------------------------------------------------- Cartesian Forces: Max 0.000484930 RMS 0.000144037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000548340 RMS 0.000120813 Search for a local minimum. Step number 11 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 DE= -2.22D-05 DEPred=-2.20D-05 R= 1.01D+00 SS= 1.41D+00 RLast= 9.16D-02 DXNew= 1.3035D+00 2.7487D-01 Trust test= 1.01D+00 RLast= 9.16D-02 DXMaxT set to 7.75D-01 ITU= 1 1 1 1 1 1 0 -1 1 1 0 Eigenvalues --- 0.00207 0.00242 0.00637 0.01542 0.01735 Eigenvalues --- 0.03157 0.03200 0.03279 0.03317 0.04194 Eigenvalues --- 0.04250 0.05306 0.05461 0.08577 0.09122 Eigenvalues --- 0.12537 0.12650 0.15545 0.15696 0.15959 Eigenvalues --- 0.16000 0.16002 0.16060 0.18410 0.21380 Eigenvalues --- 0.22010 0.23233 0.29390 0.31025 0.32198 Eigenvalues --- 0.35005 0.35288 0.35474 0.35544 0.36348 Eigenvalues --- 0.36374 0.36654 0.36803 0.36809 0.36927 Eigenvalues --- 0.62943 0.64845 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 RFO step: Lambda=-2.14960207D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.09440 0.08100 -0.36780 0.19240 Iteration 1 RMS(Cart)= 0.00609527 RMS(Int)= 0.00002130 Iteration 2 RMS(Cart)= 0.00002492 RMS(Int)= 0.00000475 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000475 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02841 0.00000 0.00001 -0.00003 -0.00002 2.02839 R2 2.03065 0.00001 0.00000 0.00004 0.00004 2.03069 R3 2.48708 0.00000 0.00006 -0.00007 -0.00001 2.48708 R4 2.03525 0.00002 -0.00002 0.00007 0.00005 2.03530 R5 2.85160 -0.00006 -0.00015 -0.00021 -0.00035 2.85125 R6 2.05409 -0.00007 -0.00016 -0.00005 -0.00020 2.05389 R7 2.04780 -0.00001 -0.00013 0.00009 -0.00003 2.04776 R8 2.93265 0.00032 0.00107 0.00007 0.00114 2.93380 R9 2.04834 -0.00021 -0.00037 -0.00024 -0.00061 2.04773 R10 2.05403 -0.00002 -0.00021 0.00009 -0.00011 2.05392 R11 2.84946 0.00055 0.00177 0.00031 0.00208 2.85154 R12 2.03586 -0.00017 -0.00038 -0.00018 -0.00056 2.03530 R13 2.48660 0.00034 0.00032 0.00025 0.00057 2.48717 R14 2.02839 0.00000 0.00002 -0.00003 0.00000 2.02839 R15 2.03072 -0.00002 -0.00006 0.00005 -0.00001 2.03071 A1 2.03039 -0.00001 -0.00007 0.00002 -0.00005 2.03034 A2 2.12689 0.00000 0.00009 -0.00009 0.00000 2.12689 A3 2.12590 0.00000 -0.00002 0.00006 0.00004 2.12594 A4 2.08932 -0.00002 -0.00015 0.00000 -0.00014 2.08918 A5 2.17740 0.00002 0.00006 -0.00007 -0.00001 2.17739 A6 2.01633 0.00000 0.00006 0.00011 0.00017 2.01649 A7 1.91288 0.00003 0.00021 0.00017 0.00038 1.91326 A8 1.92555 -0.00009 -0.00013 -0.00018 -0.00031 1.92524 A9 1.94378 0.00008 0.00040 -0.00053 -0.00013 1.94365 A10 1.87920 0.00002 0.00035 -0.00013 0.00023 1.87943 A11 1.89925 -0.00010 -0.00084 -0.00010 -0.00093 1.89831 A12 1.90183 0.00006 -0.00002 0.00078 0.00077 1.90260 A13 1.90204 -0.00004 0.00014 0.00017 0.00031 1.90235 A14 1.89910 -0.00015 -0.00097 0.00033 -0.00064 1.89846 A15 1.94221 0.00040 0.00166 0.00010 0.00177 1.94398 A16 1.87913 0.00007 0.00030 -0.00020 0.00010 1.87923 A17 1.92672 -0.00021 -0.00079 -0.00060 -0.00139 1.92533 A18 1.91333 -0.00008 -0.00041 0.00020 -0.00019 1.91314 A19 2.01482 0.00020 0.00122 0.00050 0.00173 2.01655 A20 2.17916 -0.00020 -0.00098 -0.00062 -0.00159 2.17756 A21 2.08904 0.00000 -0.00028 0.00019 -0.00007 2.08897 A22 2.12639 0.00007 0.00036 0.00010 0.00046 2.12684 A23 2.12588 0.00001 0.00003 0.00011 0.00014 2.12602 A24 2.03091 -0.00008 -0.00038 -0.00022 -0.00060 2.03031 D1 -0.00384 0.00001 0.00008 0.00015 0.00023 -0.00361 D2 -3.12662 0.00001 0.00143 -0.00227 -0.00084 -3.12746 D3 3.14104 -0.00001 -0.00087 0.00151 0.00064 -3.14150 D4 0.01826 -0.00001 0.00048 -0.00090 -0.00043 0.01783 D5 -2.17277 -0.00002 -0.00078 0.00123 0.00045 -2.17232 D6 -0.10644 -0.00002 -0.00029 0.00107 0.00078 -0.10566 D7 2.00787 0.00005 -0.00013 0.00158 0.00145 2.00932 D8 0.98692 -0.00002 0.00052 -0.00110 -0.00058 0.98635 D9 3.05326 -0.00002 0.00101 -0.00126 -0.00025 3.05301 D10 -1.11562 0.00005 0.00117 -0.00074 0.00042 -1.11519 D11 -1.06989 0.00002 0.00308 -0.00045 0.00263 -1.06726 D12 0.97459 -0.00001 0.00297 -0.00041 0.00256 0.97715 D13 3.08460 0.00005 0.00291 0.00012 0.00302 3.08762 D14 3.10275 0.00001 0.00312 -0.00026 0.00286 3.10561 D15 -1.13595 -0.00002 0.00300 -0.00022 0.00279 -1.13317 D16 0.97406 0.00003 0.00294 0.00031 0.00325 0.97730 D17 1.05822 0.00000 0.00316 -0.00049 0.00267 1.06089 D18 3.10270 -0.00003 0.00304 -0.00045 0.00260 3.10530 D19 -1.07048 0.00003 0.00299 0.00008 0.00306 -1.06742 D20 -1.10168 -0.00004 -0.00954 -0.00522 -0.01478 -1.11645 D21 2.01993 0.00002 -0.00958 -0.00075 -0.01033 2.00960 D22 3.06720 -0.00011 -0.01030 -0.00510 -0.01540 3.05179 D23 -0.09438 -0.00006 -0.01034 -0.00062 -0.01096 -0.10534 D24 0.99996 -0.00002 -0.00995 -0.00461 -0.01457 0.98540 D25 -2.16161 0.00004 -0.00999 -0.00014 -0.01012 -2.17173 D26 -3.12613 -0.00002 0.00102 -0.00354 -0.00251 -3.12864 D27 0.01922 -0.00006 -0.00083 -0.00144 -0.00227 0.01695 D28 -0.00531 0.00005 0.00101 0.00111 0.00212 -0.00319 D29 3.14004 0.00001 -0.00084 0.00321 0.00237 -3.14078 Item Value Threshold Converged? Maximum Force 0.000548 0.000450 NO RMS Force 0.000121 0.000300 YES Maximum Displacement 0.018368 0.001800 NO RMS Displacement 0.006095 0.001200 NO Predicted change in Energy=-3.702323D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.776808 -0.315997 0.743214 2 1 0 -3.784808 0.048409 0.685877 3 1 0 -2.645457 -1.375644 0.622192 4 6 0 -1.757746 0.489686 0.954209 5 1 0 -1.928387 1.546707 1.070806 6 6 0 -0.315941 0.051416 1.029279 7 1 0 0.115568 0.376027 1.972526 8 1 0 -0.248954 -1.029476 0.991333 9 6 0 0.518726 0.650997 -0.134373 10 1 0 0.113752 0.300134 -1.076234 11 1 0 0.418994 1.733126 -0.115012 12 6 0 1.975267 0.274364 -0.017665 13 1 0 2.485852 0.657341 0.849881 14 6 0 2.626046 -0.481734 -0.876185 15 1 0 3.661461 -0.730281 -0.740987 16 1 0 2.150581 -0.881237 -1.753173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073380 0.000000 3 H 1.074593 1.824857 0.000000 4 C 1.316104 2.091819 2.092300 0.000000 5 H 2.072872 2.416478 3.042298 1.077036 0.000000 6 C 2.504534 3.485825 2.762041 1.508814 2.199455 7 H 3.218064 4.120161 3.537656 2.135227 2.522170 8 H 2.638306 3.709097 2.449352 2.141421 3.076285 9 C 3.544824 4.422253 3.832978 2.528509 2.871082 10 H 3.470640 4.285694 3.647755 2.767876 3.214663 11 H 3.892120 4.599091 4.427051 2.725357 2.636496 12 C 4.848678 5.807279 4.948034 3.863456 4.247604 13 H 5.352976 6.302292 5.524058 4.248191 4.508358 14 C 5.642761 6.619678 5.552743 4.848880 5.352402 15 H 6.620104 7.621628 6.484749 5.807737 6.301878 16 H 5.552532 6.483984 5.374829 4.948169 5.523382 6 7 8 9 10 6 C 0.000000 7 H 1.086869 0.000000 8 H 1.083630 1.752442 0.000000 9 C 1.552499 2.162676 2.163454 0.000000 10 H 2.163258 3.049705 2.484804 1.083610 0.000000 11 H 2.162794 2.508305 3.049937 1.086887 1.752309 12 C 2.528919 2.725743 2.768616 1.508969 2.141605 13 H 2.872172 2.637749 3.216291 2.199633 3.076423 14 C 3.545466 3.892738 3.471782 2.504828 2.638742 15 H 4.423191 4.600046 4.287399 3.486071 3.709499 16 H 3.833486 4.427508 3.648569 2.762464 2.450012 11 12 13 14 15 11 H 0.000000 12 C 2.135287 0.000000 13 H 2.521951 1.077035 0.000000 14 C 3.218085 1.316151 2.072788 0.000000 15 H 4.119929 2.091831 2.416280 1.073377 0.000000 16 H 3.537917 2.092400 3.042289 1.074606 1.824847 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 2.821274 0.617536 -0.002313 2 1 0 3.780271 0.546854 -0.479254 3 1 0 2.630111 1.517701 0.552584 4 6 0 1.929686 -0.346701 -0.088612 5 1 0 2.157113 -1.234777 -0.653949 6 6 0 0.558373 -0.308935 0.539553 7 1 0 0.425976 -1.177459 1.179414 8 1 0 0.452107 0.574655 1.157801 9 6 0 -0.558045 -0.308560 -0.539272 10 1 0 -0.451411 0.575385 -1.156913 11 1 0 -0.425742 -1.176586 -1.179859 12 6 0 -1.929709 -0.346620 0.088483 13 1 0 -2.157893 -1.235534 0.652193 14 6 0 -2.821485 0.617524 0.002367 15 1 0 -3.780984 0.545954 0.478159 16 1 0 -2.630115 1.518347 -0.551413 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4148054 1.4219328 1.3773776 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 213.2897282069 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) = -231.692602028 A.U. after 10 cycles Convg = 0.3157D-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 -0.000017351 -0.000007441 0.000044137 2 1 -0.000000425 0.000003198 -0.000031107 3 1 0.000002119 0.000005609 -0.000021910 4 6 -0.000010487 -0.000001785 0.000092537 5 1 -0.000001587 0.000001208 -0.000035543 6 6 0.000018259 0.000026571 -0.000047892 7 1 -0.000010582 0.000001940 0.000010518 8 1 0.000022222 0.000013809 -0.000021977 9 6 0.000037823 -0.000107480 0.000023102 10 1 0.000002773 -0.000025792 -0.000002616 11 1 0.000017871 -0.000008522 0.000023889 12 6 0.000033005 0.000162291 -0.000129264 13 1 -0.000037030 -0.000062365 0.000047726 14 6 -0.000038939 0.000058351 -0.000006958 15 1 -0.000008925 -0.000045079 0.000028880 16 1 -0.000008747 -0.000014511 0.000026478 ------------------------------------------------------------------- Cartesian Forces: Max 0.000162291 RMS 0.000044302 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000085723 RMS 0.000024727 Search for a local minimum. Step number 12 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 DE= -2.92D-06 DEPred=-3.70D-06 R= 7.89D-01 SS= 1.41D+00 RLast= 3.34D-02 DXNew= 1.3035D+00 1.0023D-01 Trust test= 7.89D-01 RLast= 3.34D-02 DXMaxT set to 7.75D-01 ITU= 1 1 1 1 1 1 1 0 -1 1 1 0 Eigenvalues --- 0.00198 0.00244 0.00635 0.01723 0.01969 Eigenvalues --- 0.03187 0.03198 0.03329 0.03412 0.04198 Eigenvalues --- 0.04259 0.05408 0.05476 0.08588 0.09056 Eigenvalues --- 0.12386 0.12738 0.15464 0.15808 0.15930 Eigenvalues --- 0.16000 0.16002 0.16062 0.18570 0.20135 Eigenvalues --- 0.22006 0.23284 0.29598 0.31240 0.32771 Eigenvalues --- 0.35005 0.35226 0.35312 0.35563 0.36243 Eigenvalues --- 0.36371 0.36655 0.36804 0.36809 0.36893 Eigenvalues --- 0.62947 0.64842 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-1.60489734D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.57362 0.47891 0.00711 -0.14328 0.08364 Iteration 1 RMS(Cart)= 0.00060221 RMS(Int)= 0.00000245 Iteration 2 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000240 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02839 0.00000 0.00001 -0.00001 0.00000 2.02840 R2 2.03069 0.00000 -0.00001 0.00001 0.00000 2.03068 R3 2.48708 0.00001 0.00003 -0.00002 0.00001 2.48709 R4 2.03530 0.00000 -0.00003 0.00003 0.00000 2.03530 R5 2.85125 0.00002 0.00006 -0.00003 0.00003 2.85127 R6 2.05389 0.00001 0.00001 -0.00001 0.00001 2.05389 R7 2.04776 -0.00001 -0.00005 0.00003 -0.00002 2.04774 R8 2.93380 -0.00003 0.00011 -0.00014 -0.00003 2.93377 R9 2.04773 0.00001 0.00005 -0.00005 0.00000 2.04773 R10 2.05392 -0.00001 -0.00006 0.00005 -0.00001 2.05391 R11 2.85154 -0.00009 -0.00012 -0.00009 -0.00022 2.85132 R12 2.03530 0.00000 0.00005 -0.00005 0.00000 2.03530 R13 2.48717 -0.00006 -0.00007 0.00002 -0.00006 2.48711 R14 2.02839 0.00001 0.00001 0.00000 0.00001 2.02839 R15 2.03071 -0.00001 -0.00002 0.00000 -0.00003 2.03068 A1 2.03034 0.00000 -0.00001 0.00001 0.00000 2.03034 A2 2.12689 0.00000 0.00004 -0.00003 0.00001 2.12690 A3 2.12594 0.00000 -0.00003 0.00002 0.00000 2.12594 A4 2.08918 -0.00001 -0.00001 -0.00003 -0.00004 2.08913 A5 2.17739 0.00001 0.00003 -0.00001 0.00002 2.17741 A6 2.01649 0.00000 -0.00003 0.00005 0.00001 2.01651 A7 1.91326 -0.00003 -0.00004 -0.00002 -0.00006 1.91321 A8 1.92524 0.00001 0.00009 0.00002 0.00010 1.92534 A9 1.94365 0.00004 0.00026 -0.00015 0.00011 1.94376 A10 1.87943 0.00001 0.00006 -0.00002 0.00004 1.87948 A11 1.89831 0.00000 -0.00001 0.00002 0.00001 1.89833 A12 1.90260 -0.00004 -0.00037 0.00016 -0.00021 1.90239 A13 1.90235 0.00000 -0.00001 0.00001 0.00000 1.90235 A14 1.89846 -0.00001 -0.00018 0.00011 -0.00007 1.89839 A15 1.94398 0.00001 -0.00025 0.00011 -0.00013 1.94385 A16 1.87923 0.00002 0.00019 0.00002 0.00021 1.87943 A17 1.92533 0.00000 0.00023 -0.00023 -0.00001 1.92532 A18 1.91314 -0.00001 0.00002 -0.00002 0.00000 1.91315 A19 2.01655 0.00000 -0.00013 0.00006 -0.00007 2.01649 A20 2.17756 -0.00003 0.00009 -0.00020 -0.00011 2.17746 A21 2.08897 0.00003 -0.00001 0.00014 0.00014 2.08911 A22 2.12684 0.00001 0.00002 0.00001 0.00003 2.12687 A23 2.12602 -0.00001 -0.00009 0.00004 -0.00005 2.12597 A24 2.03031 0.00001 0.00008 -0.00005 0.00003 2.03034 D1 -0.00361 0.00001 -0.00006 0.00010 0.00004 -0.00357 D2 -3.12746 0.00004 0.00096 -0.00002 0.00094 -3.12653 D3 -3.14150 -0.00003 -0.00059 -0.00024 -0.00084 3.14085 D4 0.01783 -0.00001 0.00043 -0.00036 0.00006 0.01789 D5 -2.17232 -0.00001 -0.00053 0.00025 -0.00029 -2.17261 D6 -0.10566 0.00000 -0.00043 0.00022 -0.00021 -0.10587 D7 2.00932 -0.00002 -0.00066 0.00033 -0.00033 2.00899 D8 0.98635 0.00002 0.00045 0.00013 0.00058 0.98692 D9 3.05301 0.00002 0.00055 0.00010 0.00066 3.05367 D10 -1.11519 0.00000 0.00032 0.00021 0.00053 -1.11466 D11 -1.06726 -0.00001 0.00001 -0.00021 -0.00020 -1.06746 D12 0.97715 0.00000 0.00013 -0.00012 0.00001 0.97716 D13 3.08762 -0.00001 -0.00011 0.00000 -0.00011 3.08751 D14 3.10561 -0.00001 -0.00010 -0.00010 -0.00020 3.10541 D15 -1.13317 0.00001 0.00002 -0.00001 0.00001 -1.13316 D16 0.97730 -0.00001 -0.00021 0.00011 -0.00011 0.97719 D17 1.06089 0.00000 0.00004 -0.00018 -0.00014 1.06075 D18 3.10530 0.00002 0.00015 -0.00009 0.00007 3.10537 D19 -1.06742 0.00000 -0.00008 0.00003 -0.00005 -1.06747 D20 -1.11645 0.00004 0.00206 0.00005 0.00211 -1.11434 D21 2.00960 -0.00002 -0.00003 -0.00012 -0.00016 2.00945 D22 3.05179 0.00004 0.00208 0.00012 0.00220 3.05399 D23 -0.10534 -0.00002 -0.00001 -0.00006 -0.00007 -0.10541 D24 0.98540 0.00003 0.00169 0.00025 0.00195 0.98735 D25 -2.17173 -0.00004 -0.00040 0.00008 -0.00032 -2.17206 D26 -3.12864 0.00008 0.00181 0.00023 0.00204 -3.12660 D27 0.01695 0.00001 0.00096 -0.00020 0.00076 0.01772 D28 -0.00319 0.00001 -0.00036 0.00004 -0.00032 -0.00351 D29 -3.14078 -0.00006 -0.00122 -0.00038 -0.00160 3.14081 Item Value Threshold Converged? Maximum Force 0.000086 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.002081 0.001800 NO RMS Displacement 0.000602 0.001200 YES Predicted change in Energy=-4.070060D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.776568 -0.316182 0.743500 2 1 0 -3.784565 0.048153 0.685597 3 1 0 -2.645043 -1.375776 0.622229 4 6 0 -1.757615 0.489640 0.954528 5 1 0 -1.928392 1.546695 1.070602 6 6 0 -0.315692 0.051643 1.029229 7 1 0 0.115945 0.376376 1.972380 8 1 0 -0.248390 -1.029216 0.991205 9 6 0 0.518670 0.651236 -0.134617 10 1 0 0.113690 0.300088 -1.076371 11 1 0 0.418767 1.733343 -0.115255 12 6 0 1.975159 0.274857 -0.017918 13 1 0 2.485145 0.656387 0.850616 14 6 0 2.625835 -0.481418 -0.876313 15 1 0 3.660803 -0.731383 -0.740283 16 1 0 2.150396 -0.880606 -1.753441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073382 0.000000 3 H 1.074591 1.824856 0.000000 4 C 1.316110 2.091831 2.092302 0.000000 5 H 2.072850 2.416451 3.042279 1.077035 0.000000 6 C 2.504565 3.485853 2.762074 1.508828 2.199475 7 H 3.218138 4.120378 3.537796 2.135200 2.522333 8 H 2.638458 3.709265 2.449529 2.141501 3.076365 9 C 3.544797 4.422024 3.832842 2.528601 2.870978 10 H 3.470636 4.285370 3.647515 2.768079 3.214595 11 H 3.892066 4.598829 4.426899 2.725412 2.636332 12 C 4.848504 5.806956 4.947792 3.863338 4.247370 13 H 5.351914 6.301304 5.522742 4.247307 4.507810 14 C 5.642434 6.619157 5.552266 4.848667 5.352075 15 H 6.619196 7.620650 6.483470 5.807111 6.301432 16 H 5.552321 6.483460 5.374499 4.948052 5.522999 6 7 8 9 10 6 C 0.000000 7 H 1.086874 0.000000 8 H 1.083619 1.752465 0.000000 9 C 1.552485 2.162677 2.163279 0.000000 10 H 2.163248 3.049705 2.484556 1.083612 0.000000 11 H 2.162727 2.508242 3.049768 1.086882 1.752438 12 C 2.528703 2.725485 2.768231 1.508853 2.141500 13 H 2.870941 2.636260 3.214535 2.199484 3.076365 14 C 3.545113 3.892352 3.471149 2.504628 2.638493 15 H 4.422309 4.599096 4.285855 3.485895 3.709299 16 H 3.833266 4.427272 3.648197 2.762184 2.449618 11 12 13 14 15 11 H 0.000000 12 C 2.135185 0.000000 13 H 2.522431 1.077034 0.000000 14 C 3.218001 1.316120 2.072842 0.000000 15 H 4.120235 2.091823 2.416409 1.073380 0.000000 16 H 3.537644 2.092329 3.042288 1.074592 1.824853 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 2.821145 0.617577 -0.002137 2 1 0 3.779931 0.547252 -0.479562 3 1 0 2.629794 1.517821 0.552562 4 6 0 1.929668 -0.346774 -0.088405 5 1 0 2.157025 -1.234578 -0.654193 6 6 0 0.558200 -0.309028 0.539460 7 1 0 0.425716 -1.177603 1.179242 8 1 0 0.451667 0.574536 1.157680 9 6 0 -0.558080 -0.308532 -0.539488 10 1 0 -0.451473 0.575567 -1.156917 11 1 0 -0.425670 -1.176528 -1.180084 12 6 0 -1.929631 -0.346765 0.088226 13 1 0 -2.156947 -1.234923 0.653472 14 6 0 -2.821287 0.617469 0.002340 15 1 0 -3.780116 0.546685 0.479603 16 1 0 -2.630023 1.518093 -0.551775 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4130993 1.4220945 1.3775416 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 213.2959472971 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) = -231.692602368 A.U. after 7 cycles Convg = 0.9263D-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 -0.000002734 -0.000000379 -0.000009008 2 1 -0.000001270 -0.000000307 0.000002118 3 1 -0.000000827 0.000000388 0.000004161 4 6 -0.000004044 -0.000001305 0.000005812 5 1 0.000001061 -0.000000829 -0.000001564 6 6 0.000019730 0.000013085 -0.000013507 7 1 -0.000002053 -0.000003770 0.000006587 8 1 0.000002238 0.000002482 -0.000001925 9 6 0.000001878 -0.000008479 0.000005034 10 1 -0.000002487 -0.000002362 -0.000003583 11 1 -0.000002549 -0.000001066 0.000002298 12 6 0.000000615 0.000003639 -0.000009559 13 1 -0.000001351 -0.000000936 0.000001918 14 6 -0.000013444 -0.000010603 0.000015418 15 1 0.000004028 0.000002040 -0.000002797 16 1 0.000001209 0.000008404 -0.000001404 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019730 RMS 0.000006244 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000015611 RMS 0.000004070 Search for a local minimum. Step number 13 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 DE= -3.40D-07 DEPred=-4.07D-07 R= 8.36D-01 Trust test= 8.36D-01 RLast= 4.88D-03 DXMaxT set to 7.75D-01 ITU= 0 1 1 1 1 1 1 1 0 -1 1 1 0 Eigenvalues --- 0.00203 0.00244 0.00634 0.01722 0.02050 Eigenvalues --- 0.03184 0.03205 0.03374 0.04117 0.04205 Eigenvalues --- 0.04500 0.05393 0.05474 0.08628 0.09140 Eigenvalues --- 0.12448 0.12696 0.15447 0.15840 0.15946 Eigenvalues --- 0.16000 0.16003 0.16065 0.19340 0.20344 Eigenvalues --- 0.22006 0.23558 0.29747 0.31226 0.33010 Eigenvalues --- 0.35015 0.35281 0.35451 0.35554 0.36292 Eigenvalues --- 0.36373 0.36655 0.36803 0.36809 0.36920 Eigenvalues --- 0.62941 0.65031 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-2.88362046D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.97047 0.01165 0.01774 -0.00295 0.00308 Iteration 1 RMS(Cart)= 0.00014476 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02840 0.00000 0.00000 0.00000 0.00000 2.02840 R2 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R3 2.48709 0.00000 0.00000 0.00001 0.00001 2.48710 R4 2.03530 0.00000 0.00000 0.00000 0.00000 2.03530 R5 2.85127 0.00001 0.00000 0.00002 0.00002 2.85129 R6 2.05389 0.00000 0.00000 0.00001 0.00001 2.05390 R7 2.04774 0.00000 0.00000 0.00000 -0.00001 2.04774 R8 2.93377 -0.00002 0.00000 -0.00004 -0.00005 2.93373 R9 2.04773 0.00000 0.00001 0.00001 0.00001 2.04774 R10 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R11 2.85132 -0.00001 -0.00004 0.00001 -0.00003 2.85129 R12 2.03530 0.00000 0.00001 -0.00001 0.00000 2.03530 R13 2.48711 -0.00001 -0.00001 -0.00001 -0.00002 2.48709 R14 2.02839 0.00000 0.00000 0.00001 0.00001 2.02840 R15 2.03068 0.00000 0.00000 -0.00001 -0.00001 2.03068 A1 2.03034 0.00000 0.00000 0.00000 0.00000 2.03034 A2 2.12690 0.00000 0.00000 0.00000 0.00000 2.12690 A3 2.12594 0.00000 0.00000 0.00000 0.00000 2.12594 A4 2.08913 0.00000 0.00000 -0.00001 -0.00001 2.08913 A5 2.17741 0.00000 0.00000 0.00002 0.00002 2.17743 A6 2.01651 0.00000 0.00000 -0.00002 -0.00002 2.01649 A7 1.91321 0.00000 0.00000 -0.00001 0.00000 1.91320 A8 1.92534 0.00000 0.00001 -0.00002 -0.00001 1.92533 A9 1.94376 0.00000 0.00000 0.00002 0.00003 1.94379 A10 1.87948 0.00000 -0.00001 -0.00002 -0.00002 1.87945 A11 1.89833 0.00000 0.00001 0.00004 0.00005 1.89838 A12 1.90239 0.00000 -0.00002 -0.00003 -0.00005 1.90234 A13 1.90235 0.00000 0.00000 0.00000 0.00000 1.90235 A14 1.89839 0.00000 0.00001 -0.00003 -0.00002 1.89837 A15 1.94385 -0.00001 -0.00008 0.00003 -0.00005 1.94380 A16 1.87943 0.00000 0.00001 0.00001 0.00002 1.87945 A17 1.92532 0.00000 0.00003 -0.00002 0.00001 1.92534 A18 1.91315 0.00001 0.00003 0.00002 0.00004 1.91319 A19 2.01649 0.00000 -0.00002 0.00001 -0.00001 2.01648 A20 2.17746 0.00000 0.00000 -0.00002 -0.00001 2.17744 A21 2.08911 0.00000 0.00001 0.00001 0.00002 2.08912 A22 2.12687 0.00000 0.00000 0.00002 0.00002 2.12689 A23 2.12597 0.00000 -0.00001 -0.00002 -0.00003 2.12594 A24 2.03034 0.00000 0.00001 -0.00001 0.00001 2.03034 D1 -0.00357 0.00000 0.00000 -0.00007 -0.00007 -0.00365 D2 -3.12653 0.00000 -0.00002 0.00000 -0.00002 -3.12654 D3 3.14085 0.00000 0.00002 0.00005 0.00007 3.14092 D4 0.01789 0.00000 0.00001 0.00012 0.00013 0.01802 D5 -2.17261 0.00000 0.00000 0.00016 0.00016 -2.17245 D6 -0.10587 0.00000 0.00000 0.00013 0.00012 -0.10574 D7 2.00899 0.00000 -0.00002 0.00009 0.00007 2.00906 D8 0.98692 0.00000 -0.00001 0.00023 0.00021 0.98714 D9 3.05367 0.00000 -0.00001 0.00019 0.00018 3.05385 D10 -1.11466 0.00000 -0.00003 0.00016 0.00013 -1.11453 D11 -1.06746 0.00000 -0.00008 0.00021 0.00013 -1.06733 D12 0.97716 0.00000 -0.00006 0.00021 0.00014 0.97731 D13 3.08751 0.00000 -0.00007 0.00022 0.00015 3.08766 D14 3.10541 0.00000 -0.00009 0.00018 0.00008 3.10549 D15 -1.13316 0.00000 -0.00008 0.00017 0.00009 -1.13306 D16 0.97719 0.00000 -0.00008 0.00019 0.00010 0.97729 D17 1.06075 0.00000 -0.00008 0.00019 0.00011 1.06085 D18 3.10537 0.00000 -0.00006 0.00018 0.00011 3.10549 D19 -1.06747 0.00000 -0.00007 0.00020 0.00012 -1.06734 D20 -1.11434 0.00000 0.00011 0.00000 0.00010 -1.11423 D21 2.00945 0.00000 0.00005 -0.00011 -0.00006 2.00938 D22 3.05399 0.00000 0.00013 0.00000 0.00013 3.05412 D23 -0.10541 0.00000 0.00008 -0.00011 -0.00004 -0.10545 D24 0.98735 0.00000 0.00009 -0.00001 0.00008 0.98742 D25 -2.17206 0.00000 0.00003 -0.00012 -0.00009 -2.17215 D26 -3.12660 0.00000 0.00004 -0.00004 0.00000 -3.12660 D27 0.01772 0.00001 0.00009 0.00020 0.00028 0.01800 D28 -0.00351 0.00000 -0.00002 -0.00016 -0.00018 -0.00368 D29 3.14081 0.00001 0.00003 0.00008 0.00011 3.14092 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000408 0.001800 YES RMS Displacement 0.000145 0.001200 YES Predicted change in Energy=-5.510743D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0734 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0746 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3161 -DE/DX = 0.0 ! ! R4 R(4,5) 1.077 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5088 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0869 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0836 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5525 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0836 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0869 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5089 -DE/DX = 0.0 ! ! R12 R(12,13) 1.077 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3161 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0734 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0746 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.3301 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8624 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.8074 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.6985 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.7562 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.5373 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.6186 -DE/DX = 0.0 ! ! A8 A(4,6,8) 110.3141 -DE/DX = 0.0 ! ! A9 A(4,6,9) 111.3692 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.686 -DE/DX = 0.0 ! ! A11 A(7,6,9) 108.7661 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.9987 -DE/DX = 0.0 ! ! A13 A(6,9,10) 108.9967 -DE/DX = 0.0 ! ! A14 A(6,9,11) 108.7696 -DE/DX = 0.0 ! ! A15 A(6,9,12) 111.3746 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.6836 -DE/DX = 0.0 ! ! A17 A(10,9,12) 110.3128 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.6152 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.5363 -DE/DX = 0.0 ! ! A20 A(9,12,14) 124.759 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.697 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.8609 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.8091 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.3299 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -0.2047 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -179.1368 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 179.9573 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 1.0252 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -124.4815 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -6.0657 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) 115.1064 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) 56.5465 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) 174.9624 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) -63.8656 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) -61.1608 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) 55.9874 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) 176.9015 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 177.9266 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -64.9251 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) 55.9889 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) 60.7764 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 177.9247 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -61.1613 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) -63.8468 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) 115.1328 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) 174.9809 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) -6.0396 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) 56.5708 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) -124.4496 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) -179.141 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) 1.015 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -0.201 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 179.955 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.776568 -0.316182 0.743500 2 1 0 -3.784565 0.048153 0.685597 3 1 0 -2.645043 -1.375776 0.622229 4 6 0 -1.757615 0.489640 0.954528 5 1 0 -1.928392 1.546695 1.070602 6 6 0 -0.315692 0.051643 1.029229 7 1 0 0.115945 0.376376 1.972380 8 1 0 -0.248390 -1.029216 0.991205 9 6 0 0.518670 0.651236 -0.134617 10 1 0 0.113690 0.300088 -1.076371 11 1 0 0.418767 1.733343 -0.115255 12 6 0 1.975159 0.274857 -0.017918 13 1 0 2.485145 0.656387 0.850616 14 6 0 2.625835 -0.481418 -0.876313 15 1 0 3.660803 -0.731383 -0.740283 16 1 0 2.150396 -0.880606 -1.753441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073382 0.000000 3 H 1.074591 1.824856 0.000000 4 C 1.316110 2.091831 2.092302 0.000000 5 H 2.072850 2.416451 3.042279 1.077035 0.000000 6 C 2.504565 3.485853 2.762074 1.508828 2.199475 7 H 3.218138 4.120378 3.537796 2.135200 2.522333 8 H 2.638458 3.709265 2.449529 2.141501 3.076365 9 C 3.544797 4.422024 3.832842 2.528601 2.870978 10 H 3.470636 4.285370 3.647515 2.768079 3.214595 11 H 3.892066 4.598829 4.426899 2.725412 2.636332 12 C 4.848504 5.806956 4.947792 3.863338 4.247370 13 H 5.351914 6.301304 5.522742 4.247307 4.507810 14 C 5.642434 6.619157 5.552266 4.848667 5.352075 15 H 6.619196 7.620650 6.483470 5.807111 6.301432 16 H 5.552321 6.483460 5.374499 4.948052 5.522999 6 7 8 9 10 6 C 0.000000 7 H 1.086874 0.000000 8 H 1.083619 1.752465 0.000000 9 C 1.552485 2.162677 2.163279 0.000000 10 H 2.163248 3.049705 2.484556 1.083612 0.000000 11 H 2.162727 2.508242 3.049768 1.086882 1.752438 12 C 2.528703 2.725485 2.768231 1.508853 2.141500 13 H 2.870941 2.636260 3.214535 2.199484 3.076365 14 C 3.545113 3.892352 3.471149 2.504628 2.638493 15 H 4.422309 4.599096 4.285855 3.485895 3.709299 16 H 3.833266 4.427272 3.648197 2.762184 2.449618 11 12 13 14 15 11 H 0.000000 12 C 2.135185 0.000000 13 H 2.522431 1.077034 0.000000 14 C 3.218001 1.316120 2.072842 0.000000 15 H 4.120235 2.091823 2.416409 1.073380 0.000000 16 H 3.537644 2.092329 3.042288 1.074592 1.824853 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 2.821145 0.617577 -0.002137 2 1 0 3.779931 0.547252 -0.479562 3 1 0 2.629794 1.517821 0.552562 4 6 0 1.929668 -0.346774 -0.088405 5 1 0 2.157025 -1.234578 -0.654193 6 6 0 0.558200 -0.309028 0.539460 7 1 0 0.425716 -1.177603 1.179242 8 1 0 0.451667 0.574536 1.157680 9 6 0 -0.558080 -0.308532 -0.539488 10 1 0 -0.451473 0.575567 -1.156917 11 1 0 -0.425670 -1.176528 -1.180084 12 6 0 -1.929631 -0.346765 0.088226 13 1 0 -2.156947 -1.234923 0.653472 14 6 0 -2.821287 0.617469 0.002340 15 1 0 -3.780116 0.546685 0.479603 16 1 0 -2.630023 1.518093 -0.551775 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4130993 1.4220945 1.3775416 ********************************************************************** 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 -- -11.17263 -11.17240 -11.16818 -11.16797 -11.15763 Alpha occ. eigenvalues -- -11.15762 -1.09900 -1.05385 -0.97651 -0.86591 Alpha occ. eigenvalues -- -0.75995 -0.75536 -0.66086 -0.63386 -0.60300 Alpha occ. eigenvalues -- -0.59554 -0.54874 -0.51609 -0.50737 -0.48284 Alpha occ. eigenvalues -- -0.46333 -0.37326 -0.35180 Alpha virt. eigenvalues -- 0.18367 0.19669 0.27886 0.29810 0.30483 Alpha virt. eigenvalues -- 0.30703 0.33670 0.35885 0.36287 0.36852 Alpha virt. eigenvalues -- 0.38328 0.39351 0.43972 0.51376 0.52702 Alpha virt. eigenvalues -- 0.60495 0.60505 0.86229 0.89315 0.93989 Alpha virt. eigenvalues -- 0.94995 0.97508 0.99923 1.01454 1.02000 Alpha virt. eigenvalues -- 1.08622 1.10570 1.12084 1.12152 1.12706 Alpha virt. eigenvalues -- 1.16559 1.19382 1.28795 1.31661 1.34269 Alpha virt. eigenvalues -- 1.36629 1.38630 1.39102 1.41123 1.41349 Alpha virt. eigenvalues -- 1.45482 1.47145 1.62023 1.64190 1.73403 Alpha virt. eigenvalues -- 1.73434 1.79842 1.99834 2.14844 2.23391 Alpha virt. eigenvalues -- 2.53132 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.194371 0.396082 0.399770 0.545279 -0.040749 -0.079776 2 H 0.396082 0.466459 -0.021613 -0.051325 -0.002133 0.002631 3 H 0.399770 -0.021613 0.468203 -0.054734 0.002314 -0.001869 4 C 0.545279 -0.051325 -0.054734 5.269509 0.397888 0.272573 5 H -0.040749 -0.002133 0.002314 0.397888 0.460065 -0.040292 6 C -0.079776 0.002631 -0.001869 0.272573 -0.040292 5.464842 7 H 0.000968 -0.000062 0.000057 -0.048101 -0.000489 0.385498 8 H 0.001735 0.000057 0.002199 -0.047375 0.002134 0.389219 9 C 0.000818 -0.000068 0.000055 -0.081862 -0.000068 0.233695 10 H 0.000844 -0.000009 0.000055 0.000413 0.000191 -0.042663 11 H 0.000193 0.000000 0.000004 0.000340 0.001575 -0.050086 12 C -0.000035 0.000001 -0.000002 0.004569 -0.000063 -0.081832 13 H 0.000000 0.000000 0.000000 -0.000063 0.000002 -0.000069 14 C 0.000000 0.000000 0.000000 -0.000035 0.000000 0.000819 15 H 0.000000 0.000000 0.000000 0.000001 0.000000 -0.000068 16 H 0.000000 0.000000 0.000000 -0.000002 0.000000 0.000055 7 8 9 10 11 12 1 C 0.000968 0.001735 0.000818 0.000844 0.000193 -0.000035 2 H -0.000062 0.000057 -0.000068 -0.000009 0.000000 0.000001 3 H 0.000057 0.002199 0.000055 0.000055 0.000004 -0.000002 4 C -0.048101 -0.047375 -0.081862 0.000413 0.000340 0.004569 5 H -0.000489 0.002134 -0.000068 0.000191 0.001575 -0.000063 6 C 0.385498 0.389219 0.233695 -0.042663 -0.050086 -0.081832 7 H 0.512170 -0.022513 -0.050092 0.003074 -0.000965 0.000340 8 H -0.022513 0.488024 -0.042657 -0.001120 0.003073 0.000413 9 C -0.050092 -0.042657 5.464844 0.389212 0.385498 0.272567 10 H 0.003074 -0.001120 0.389212 0.488036 -0.022515 -0.047376 11 H -0.000965 0.003073 0.385498 -0.022515 0.512170 -0.048108 12 C 0.000340 0.000413 0.272567 -0.047376 -0.048108 5.269473 13 H 0.001576 0.000191 -0.040295 0.002134 -0.000488 0.397886 14 C 0.000192 0.000842 -0.079755 0.001735 0.000965 0.545291 15 H 0.000000 -0.000009 0.002631 0.000057 -0.000062 -0.051328 16 H 0.000004 0.000054 -0.001869 0.002199 0.000057 -0.054728 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C -0.000063 -0.000035 0.000001 -0.000002 5 H 0.000002 0.000000 0.000000 0.000000 6 C -0.000069 0.000819 -0.000068 0.000055 7 H 0.001576 0.000192 0.000000 0.000004 8 H 0.000191 0.000842 -0.000009 0.000054 9 C -0.040295 -0.079755 0.002631 -0.001869 10 H 0.002134 0.001735 0.000057 0.002199 11 H -0.000488 0.000965 -0.000062 0.000057 12 C 0.397886 0.545291 -0.051328 -0.054728 13 H 0.460080 -0.040753 -0.002133 0.002314 14 C -0.040753 5.194361 0.396082 0.399766 15 H -0.002133 0.396082 0.466464 -0.021614 16 H 0.002314 0.399766 -0.021614 0.468201 Mulliken atomic charges: 1 1 C -0.419500 2 H 0.209980 3 H 0.205562 4 C -0.207075 5 H 0.219626 6 C -0.452676 7 H 0.218342 8 H 0.225731 9 C -0.452654 10 H 0.225733 11 H 0.218347 12 C -0.207069 13 H 0.219619 14 C -0.419511 15 H 0.209980 16 H 0.205563 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.003958 4 C 0.012551 6 C -0.008602 9 C -0.008574 12 C 0.012550 14 C -0.003968 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 894.9314 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.2021 Z= -0.0001 Tot= 0.2021 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.1940 YY= -37.1289 ZZ= -40.7063 XY= 0.0007 XZ= -1.8707 YZ= 0.0010 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1843 YY= 1.8808 ZZ= -1.6965 XY= 0.0007 XZ= -1.8707 YZ= 0.0010 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0031 YYY= -0.0807 ZZZ= -0.0005 XYY= -0.0024 XXY= 4.8043 XXZ= -0.0005 XZZ= 0.0039 YZZ= -0.7237 YYZ= 0.0003 XYZ= 5.0186 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -986.2721 YYYY= -120.6568 ZZZZ= -94.9148 XXXY= 0.0147 XXXZ= -41.5902 YYYX= -0.0024 YYYZ= -0.0007 ZZZX= -1.2359 ZZZY= 0.0054 XXYY= -185.2360 XXZZ= -198.7087 YYZZ= -33.6510 XXYZ= 0.0029 YYXZ= 1.9370 ZZXY= 0.0019 N-N= 2.132959472971D+02 E-N=-9.647725000948D+02 KE= 2.312827998873D+02 1|1|UNPC-CHWS-270|FOpt|RHF|3-21G|C6H10|RG2010|04-Mar-2013|0||# opt hf/ 3-21g geom=connectivity||Conformer3_321G||0,1|C,-2.7765682151,-0.31618 15516,0.7435004524|H,-3.7845647259,0.0481533927,0.6855968291|H,-2.6450 432397,-1.375775751,0.6222286632|C,-1.7576151111,0.489640032,0.9545275 533|H,-1.928391587,1.546695145,1.0706019695|C,-0.3156921544,0.05164318 27,1.0292289997|H,0.115945086,0.3763762399,1.9723796058|H,-0.248390413 8,-1.0292156745,0.9912049981|C,0.5186704321,0.6512361949,-0.1346169117 |H,0.1136902051,0.3000875665,-1.0763706628|H,0.4187671659,1.7333434849 ,-0.1152545233|C,1.9751588456,0.2748565134,-0.0179179721|H,2.485144824 9,0.6563865236,0.8506156154|C,2.6258353529,-0.4814180561,-0.8763126084 |H,3.6608031688,-0.7313825771,-0.7402830637|H,2.1503956259,-0.88060587 52,-1.7534411944||Version=EM64W-G09RevC.01|State=1-A|HF=-231.6926024|R MSD=9.263e-009|RMSF=6.244e-006|Dipole=0.0151735,0.0644244,0.044082|Qua drupole=0.4440641,0.5316712,-0.9757353,-0.4078993,0.9249673,1.4067875| PG=C01 [X(C6H10)]||@ EVANS BOLDLY PUT 50 ATM. OF ETHYLENE IN A CELL WITH 25 ATM. OF OXYGEN. THE APPARATUS SUBSEQUENTLY BLEW UP, BUT LUCKILY NOT BEFORE HE OBTAINED THE SPECTRA SHOWN IN FIGURE 8. A.J.MERER AND R.S.MULLIKEN, CHEM.REV. 69, 645 (1969) Job cpu time: 0 days 0 hours 0 minutes 23.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 04 16:11:47 2013.