Entering Link 1 = C:\G09W\l1.exe PID= 5448. 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 03-Dec-2012 ****************************************** %mem=250MB %chk=H:\3rdyearlab\molecule2.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; --------- molecule2 --------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -2.08539 -0.18039 -0.17991 H -1.83824 -1.21746 -0.27104 H -1.70759 0.35213 -1.02761 C -1.45453 0.38664 1.10542 H -0.39124 0.27607 1.05965 H -1.70168 1.42371 1.19655 C -3.61573 -0.02125 -0.11404 H -4.24592 -0.88591 -0.12519 C -1.99829 -0.37979 2.32546 H -2.28858 -1.40497 2.22737 C -2.10913 0.2442 3.52335 H -1.81884 1.26939 3.62144 H -2.48694 -0.28832 4.37104 C -4.16426 1.20732 0.0481 H -5.22597 1.31276 0.12899 H -3.53563 2.07191 0.09523 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.54 estimate D2E/DX2 ! ! R4 R(1,7) 1.54 estimate D2E/DX2 ! ! R5 R(4,5) 1.07 estimate D2E/DX2 ! ! R6 R(4,6) 1.07 estimate D2E/DX2 ! ! R7 R(4,9) 1.54 estimate D2E/DX2 ! ! R8 R(7,8) 1.07 estimate D2E/DX2 ! ! R9 R(7,14) 1.3552 estimate D2E/DX2 ! ! R10 R(9,10) 1.07 estimate D2E/DX2 ! ! R11 R(9,11) 1.3552 estimate D2E/DX2 ! ! R12 R(11,12) 1.07 estimate D2E/DX2 ! ! R13 R(11,13) 1.07 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,7) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,7) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,7) 109.4712 estimate D2E/DX2 ! ! A7 A(1,4,5) 109.4712 estimate D2E/DX2 ! ! A8 A(1,4,6) 109.4712 estimate D2E/DX2 ! ! A9 A(1,4,9) 109.4712 estimate D2E/DX2 ! ! A10 A(5,4,6) 109.4712 estimate D2E/DX2 ! ! A11 A(5,4,9) 109.4712 estimate D2E/DX2 ! ! A12 A(6,4,9) 109.4712 estimate D2E/DX2 ! ! A13 A(1,7,8) 120.0868 estimate D2E/DX2 ! ! A14 A(1,7,14) 120.0672 estimate D2E/DX2 ! ! A15 A(8,7,14) 119.6996 estimate D2E/DX2 ! ! A16 A(4,9,10) 120.0 estimate D2E/DX2 ! ! A17 A(4,9,11) 120.0 estimate D2E/DX2 ! ! A18 A(10,9,11) 120.0 estimate D2E/DX2 ! ! A19 A(9,11,12) 120.0 estimate D2E/DX2 ! ! A20 A(9,11,13) 120.0 estimate D2E/DX2 ! ! A21 A(12,11,13) 120.0 estimate D2E/DX2 ! ! A22 A(7,14,15) 120.0 estimate D2E/DX2 ! ! A23 A(7,14,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 60.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 180.0 estimate D2E/DX2 ! ! D3 D(2,1,4,9) -60.0 estimate D2E/DX2 ! ! D4 D(3,1,4,5) -60.0 estimate D2E/DX2 ! ! D5 D(3,1,4,6) 60.0 estimate D2E/DX2 ! ! D6 D(3,1,4,9) 180.0 estimate D2E/DX2 ! ! D7 D(7,1,4,5) 180.0 estimate D2E/DX2 ! ! D8 D(7,1,4,6) -60.0 estimate D2E/DX2 ! ! D9 D(7,1,4,9) 60.0 estimate D2E/DX2 ! ! D10 D(2,1,7,8) 2.2049 estimate D2E/DX2 ! ! D11 D(2,1,7,14) 177.7951 estimate D2E/DX2 ! ! D12 D(3,1,7,8) 122.2049 estimate D2E/DX2 ! ! D13 D(3,1,7,14) -62.2049 estimate D2E/DX2 ! ! D14 D(4,1,7,8) -117.7951 estimate D2E/DX2 ! ! D15 D(4,1,7,14) 57.7951 estimate D2E/DX2 ! ! D16 D(1,4,9,10) 30.0 estimate D2E/DX2 ! ! D17 D(1,4,9,11) -150.0 estimate D2E/DX2 ! ! D18 D(5,4,9,10) -90.0 estimate D2E/DX2 ! ! D19 D(5,4,9,11) 90.0 estimate D2E/DX2 ! ! D20 D(6,4,9,10) 150.0 estimate D2E/DX2 ! ! D21 D(6,4,9,11) -30.0 estimate D2E/DX2 ! ! D22 D(1,7,14,15) -177.8036 estimate D2E/DX2 ! ! D23 D(1,7,14,16) 2.1964 estimate D2E/DX2 ! ! D24 D(8,7,14,15) -2.1964 estimate D2E/DX2 ! ! D25 D(8,7,14,16) 177.8036 estimate D2E/DX2 ! ! D26 D(4,9,11,12) 0.0 estimate D2E/DX2 ! ! D27 D(4,9,11,13) 179.9998 estimate D2E/DX2 ! ! D28 D(10,9,11,12) -180.0 estimate D2E/DX2 ! ! D29 D(10,9,11,13) -0.0002 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 -2.085395 -0.180392 -0.179914 2 1 0 -1.838244 -1.217461 -0.271043 3 1 0 -1.707587 0.352127 -1.027608 4 6 0 -1.454529 0.386643 1.105419 5 1 0 -0.391242 0.276071 1.059652 6 1 0 -1.701680 1.423712 1.196549 7 6 0 -3.615733 -0.021251 -0.114043 8 1 0 -4.245920 -0.885913 -0.125194 9 6 0 -1.998290 -0.379786 2.325465 10 1 0 -2.288581 -1.404973 2.227369 11 6 0 -2.109133 0.244199 3.523348 12 1 0 -1.818842 1.269386 3.621444 13 1 0 -2.486943 -0.288319 4.371041 14 6 0 -4.164258 1.207324 0.048099 15 1 0 -5.225973 1.312763 0.128989 16 1 0 -3.535630 2.071909 0.095229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747303 0.000000 4 C 1.540000 2.148263 2.148263 0.000000 5 H 2.148263 2.468846 2.468846 1.070000 0.000000 6 H 2.148263 3.024610 2.468846 1.070000 1.747303 7 C 1.540000 2.148263 2.148263 2.514809 3.444314 8 H 2.273461 2.434769 2.964832 3.305400 4.196738 9 C 2.514809 2.732978 3.444314 1.540000 2.148263 10 H 2.708485 2.545589 3.744306 2.272510 2.790944 11 C 3.727598 4.075197 4.569911 2.509019 3.003658 12 H 4.077159 4.619116 4.739981 2.691159 3.096368 13 H 4.569910 4.778395 5.492083 3.490808 3.959267 14 C 2.509864 3.375170 2.814913 3.022262 4.015733 15 H 3.491155 4.247207 3.826170 4.004360 5.031449 16 H 2.692906 3.719574 2.749574 2.862095 3.747308 6 7 8 9 10 6 H 0.000000 7 C 2.732978 0.000000 8 H 3.681647 1.070000 0.000000 9 C 2.148263 2.948875 3.363589 0.000000 10 H 3.067328 3.026256 3.104054 1.070000 0.000000 11 C 2.640315 3.946000 4.376627 1.355200 2.105120 12 H 2.432624 4.341477 4.957148 2.105120 3.052261 13 H 3.691218 4.632653 4.864900 2.105120 2.425200 14 C 2.725811 1.355200 2.101985 3.520899 3.884775 15 H 3.684106 2.105120 2.420597 4.255252 4.518579 16 H 2.235271 2.105120 3.049887 3.653515 4.264957 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.853294 0.000000 14 C 4.150723 4.274765 4.872182 0.000000 15 H 4.730560 4.879310 5.297241 1.070000 0.000000 16 H 4.138528 4.003198 4.995297 1.070000 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.883361 1.138673 0.074341 2 1 0 0.727297 1.783394 0.913912 3 1 0 1.524390 1.622565 -0.632647 4 6 0 -0.469847 0.824896 -0.590468 5 1 0 -0.925098 1.735494 -0.919798 6 1 0 -0.313783 0.180176 -1.430039 7 6 0 1.538583 -0.171906 0.548330 8 1 0 1.730615 -0.329814 1.589045 9 6 0 -1.392449 0.128455 0.427066 10 1 0 -1.297103 0.344043 1.470776 11 6 0 -2.325097 -0.757466 0.000593 12 1 0 -2.420442 -0.973054 -1.043117 13 1 0 -2.966124 -1.241359 0.707581 14 6 0 1.791642 -1.164233 -0.339261 15 1 0 2.214550 -2.087798 -0.002994 16 1 0 1.568537 -1.024159 -1.376326 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7201787 2.2801480 1.9262373 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 220.1682779948 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) = -231.677644230 A.U. after 12 cycles Convg = 0.5565D-08 -V/T = 2.0024 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17518 -11.17470 -11.16533 -11.16517 -11.15793 Alpha occ. eigenvalues -- -11.15556 -1.09619 -1.03361 -0.96749 -0.86304 Alpha occ. eigenvalues -- -0.77024 -0.74036 -0.65877 -0.62469 -0.60801 Alpha occ. eigenvalues -- -0.57677 -0.56188 -0.53056 -0.48900 -0.48460 Alpha occ. eigenvalues -- -0.46315 -0.35316 -0.34468 Alpha virt. eigenvalues -- 0.16529 0.19732 0.27827 0.28365 0.30789 Alpha virt. eigenvalues -- 0.32637 0.34317 0.35693 0.36937 0.38152 Alpha virt. eigenvalues -- 0.39222 0.40083 0.45616 0.49385 0.50510 Alpha virt. eigenvalues -- 0.56048 0.58597 0.85945 0.92094 0.94428 Alpha virt. eigenvalues -- 0.94881 0.96267 1.01747 1.02332 1.03968 Alpha virt. eigenvalues -- 1.07612 1.09141 1.10299 1.10408 1.17792 Alpha virt. eigenvalues -- 1.19084 1.23656 1.27543 1.31958 1.33770 Alpha virt. eigenvalues -- 1.36484 1.38735 1.39488 1.40633 1.44641 Alpha virt. eigenvalues -- 1.45877 1.48761 1.57503 1.63309 1.67196 Alpha virt. eigenvalues -- 1.74373 1.79187 1.99654 2.14222 2.23369 Alpha virt. eigenvalues -- 2.51634 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.455076 0.388508 0.391636 0.254311 -0.043989 -0.041348 2 H 0.388508 0.501811 -0.021838 -0.043312 -0.001878 0.003078 3 H 0.391636 -0.021838 0.478995 -0.042083 -0.000799 -0.001270 4 C 0.254311 -0.043312 -0.042083 5.438384 0.382197 0.390663 5 H -0.043989 -0.001878 -0.000799 0.382197 0.501167 -0.022425 6 H -0.041348 0.003078 -0.001270 0.390663 -0.022425 0.486175 7 C 0.270488 -0.043546 -0.042400 -0.093801 0.004623 -0.002770 8 H -0.030644 -0.001884 0.001335 0.001678 -0.000030 0.000014 9 C -0.088569 -0.001625 0.003857 0.273161 -0.046243 -0.046008 10 H -0.002416 0.001787 0.000028 -0.033470 0.001098 0.001716 11 C 0.002729 0.000030 -0.000060 -0.083366 -0.001058 -0.000209 12 H 0.000014 0.000002 0.000000 -0.001561 0.000274 0.001611 13 H -0.000078 0.000001 0.000000 0.002639 -0.000058 0.000062 14 C -0.091242 0.003301 -0.001028 -0.006055 0.000056 0.001986 15 H 0.002341 -0.000047 -0.000028 0.000061 0.000001 -0.000023 16 H -0.001599 0.000045 0.000607 0.000013 -0.000024 0.001736 7 8 9 10 11 12 1 C 0.270488 -0.030644 -0.088569 -0.002416 0.002729 0.000014 2 H -0.043546 -0.001884 -0.001625 0.001787 0.000030 0.000002 3 H -0.042400 0.001335 0.003857 0.000028 -0.000060 0.000000 4 C -0.093801 0.001678 0.273161 -0.033470 -0.083366 -0.001561 5 H 0.004623 -0.000030 -0.046243 0.001098 -0.001058 0.000274 6 H -0.002770 0.000014 -0.046008 0.001716 -0.000209 0.001611 7 C 5.308470 0.402617 -0.003562 0.000673 -0.000252 0.000005 8 H 0.402617 0.442711 0.000057 0.000019 -0.000003 0.000000 9 C -0.003562 0.000057 5.276783 0.398542 0.543731 -0.054167 10 H 0.000673 0.000019 0.398542 0.449356 -0.038473 0.002002 11 C -0.000252 -0.000003 0.543731 -0.038473 5.208053 0.400392 12 H 0.000005 0.000000 -0.054167 0.002002 0.400392 0.465631 13 H 0.000001 0.000000 -0.051019 -0.001339 0.394150 -0.019160 14 C 0.528668 -0.040242 0.001339 0.000120 -0.000325 -0.000007 15 H -0.048681 -0.001443 -0.000024 0.000000 -0.000003 0.000000 16 H -0.055034 0.001974 0.000008 0.000002 -0.000035 0.000001 13 14 15 16 1 C -0.000078 -0.091242 0.002341 -0.001599 2 H 0.000001 0.003301 -0.000047 0.000045 3 H 0.000000 -0.001028 -0.000028 0.000607 4 C 0.002639 -0.006055 0.000061 0.000013 5 H -0.000058 0.000056 0.000001 -0.000024 6 H 0.000062 0.001986 -0.000023 0.001736 7 C 0.000001 0.528668 -0.048681 -0.055034 8 H 0.000000 -0.040242 -0.001443 0.001974 9 C -0.051019 0.001339 -0.000024 0.000008 10 H -0.001339 0.000120 0.000000 0.000002 11 C 0.394150 -0.000325 -0.000003 -0.000035 12 H -0.019160 -0.000007 0.000000 0.000001 13 H 0.467022 0.000005 0.000000 0.000000 14 C 0.000005 5.223004 0.395039 0.399954 15 H 0.000000 0.395039 0.459170 -0.018905 16 H 0.000000 0.399954 -0.018905 0.467140 Mulliken atomic charges: 1 1 C -0.465218 2 H 0.215567 3 H 0.233048 4 C -0.439459 5 H 0.227088 6 H 0.227012 7 C -0.225499 8 H 0.223842 9 C -0.206260 10 H 0.220353 11 C -0.425300 12 H 0.204964 13 H 0.207773 14 C -0.414573 15 H 0.212544 16 H 0.204117 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016603 4 C 0.014642 7 C -0.001657 9 C 0.014093 11 C -0.012563 14 C 0.002089 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 703.7112 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0815 Y= 0.3589 Z= 0.0354 Tot= 0.3698 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.0014 YY= -38.7870 ZZ= -35.9689 XY= 0.4049 XZ= 0.2200 YZ= 0.3866 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.0823 YY= 0.1321 ZZ= 2.9502 XY= 0.4049 XZ= 0.2200 YZ= 0.3866 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.9858 YYY= 0.8683 ZZZ= 1.2630 XYY= 2.6265 XXY= -6.6623 XXZ= 1.7497 XZZ= -0.0388 YZZ= -0.5287 YYZ= -0.5577 XYZ= -0.5288 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -661.8774 YYYY= -234.6268 ZZZZ= -110.3415 XXXY= 14.8507 XXXZ= -0.3442 YYYX= -7.8448 YYYZ= -1.6232 ZZZX= 1.0546 ZZZY= 2.7413 XXYY= -133.0793 XXZZ= -114.7468 YYZZ= -57.7727 XXYZ= -4.3521 YYXZ= 0.3434 ZZXY= 1.4118 N-N= 2.201682779948D+02 E-N=-9.784992865363D+02 KE= 2.311275969901D+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 -0.020467626 0.004419773 0.007319997 2 1 0.004617092 -0.008704252 -0.003049284 3 1 0.003903737 0.002120166 -0.009984048 4 6 -0.013428527 -0.027193208 0.006569053 5 1 0.011805079 0.000060906 -0.000477722 6 1 0.001014421 0.007255886 0.002501876 7 6 -0.005647419 0.051747337 0.008470077 8 1 0.000641723 -0.003311090 -0.002675360 9 6 0.005577673 0.045316629 0.040382405 10 1 0.001198103 -0.002682824 -0.003947266 11 6 0.001925768 -0.032202966 -0.044750960 12 1 -0.001455809 0.002130768 0.004605346 13 1 0.000343600 0.003200274 0.004809010 14 6 0.014864378 -0.052381348 -0.010247351 15 1 -0.001130844 0.005355387 0.000682429 16 1 -0.003761348 0.004868562 -0.000208203 ------------------------------------------------------------------- Cartesian Forces: Max 0.052381348 RMS 0.017477815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.043673974 RMS 0.009370398 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01215 0.01220 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.15967 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22006 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-1.73831793D-02 EMin= 2.36824048D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.13973283 RMS(Int)= 0.00441652 Iteration 2 RMS(Cart)= 0.00674930 RMS(Int)= 0.00044318 Iteration 3 RMS(Cart)= 0.00002279 RMS(Int)= 0.00044275 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00044275 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00976 0.00000 0.02505 0.02505 2.04706 R2 2.02201 0.01034 0.00000 0.02654 0.02654 2.04855 R3 2.91018 0.00943 0.00000 0.03118 0.03118 2.94136 R4 2.91018 -0.00446 0.00000 -0.01473 -0.01473 2.89545 R5 2.02201 0.01175 0.00000 0.03014 0.03014 2.05215 R6 2.02201 0.00701 0.00000 0.01799 0.01799 2.04000 R7 2.91018 -0.00965 0.00000 -0.03191 -0.03191 2.87827 R8 2.02201 0.00233 0.00000 0.00597 0.00597 2.02797 R9 2.56096 -0.04342 0.00000 -0.07801 -0.07801 2.48295 R10 2.02201 0.00261 0.00000 0.00669 0.00669 2.02870 R11 2.56096 -0.04367 0.00000 -0.07845 -0.07845 2.48250 R12 2.02201 0.00207 0.00000 0.00531 0.00531 2.02732 R13 2.02201 0.00210 0.00000 0.00538 0.00538 2.02739 R14 2.02201 0.00170 0.00000 0.00437 0.00437 2.02637 R15 2.02201 0.00171 0.00000 0.00440 0.00440 2.02641 A1 1.91063 -0.00003 0.00000 -0.03327 -0.03359 1.87704 A2 1.91063 -0.00560 0.00000 -0.02779 -0.02800 1.88263 A3 1.91063 -0.00266 0.00000 -0.00407 -0.00390 1.90673 A4 1.91063 -0.00099 0.00000 0.01038 0.00984 1.92047 A5 1.91063 -0.00544 0.00000 -0.01738 -0.01862 1.89201 A6 1.91063 0.01473 0.00000 0.07213 0.07159 1.98222 A7 1.91063 -0.00301 0.00000 -0.01174 -0.01156 1.89907 A8 1.91063 -0.00123 0.00000 0.00715 0.00687 1.91750 A9 1.91063 0.01157 0.00000 0.05560 0.05532 1.96596 A10 1.91063 0.00024 0.00000 -0.02173 -0.02199 1.88864 A11 1.91063 -0.00370 0.00000 -0.01769 -0.01778 1.89285 A12 1.91063 -0.00387 0.00000 -0.01160 -0.01244 1.89820 A13 2.09591 -0.01099 0.00000 -0.04847 -0.04990 2.04601 A14 2.09557 0.01661 0.00000 0.07131 0.06987 2.16543 A15 2.08915 -0.00540 0.00000 -0.01616 -0.01761 2.07154 A16 2.09440 -0.01191 0.00000 -0.05602 -0.05607 2.03833 A17 2.09440 0.01560 0.00000 0.06572 0.06567 2.16006 A18 2.09440 -0.00369 0.00000 -0.00970 -0.00976 2.08464 A19 2.09440 0.00282 0.00000 0.01590 0.01590 2.11029 A20 2.09440 0.00402 0.00000 0.02264 0.02263 2.11703 A21 2.09440 -0.00684 0.00000 -0.03854 -0.03855 2.05585 A22 2.09440 0.00314 0.00000 0.01770 0.01765 2.11205 A23 2.09440 0.00433 0.00000 0.02441 0.02437 2.11876 A24 2.09440 -0.00747 0.00000 -0.04211 -0.04215 2.05224 D1 1.04720 -0.00078 0.00000 0.00465 0.00484 1.05204 D2 3.14159 -0.00308 0.00000 -0.02478 -0.02482 3.11677 D3 -1.04720 -0.00149 0.00000 -0.00055 -0.00020 -1.04739 D4 -1.04720 0.00329 0.00000 0.05606 0.05639 -0.99081 D5 1.04720 0.00099 0.00000 0.02664 0.02673 1.07392 D6 3.14159 0.00258 0.00000 0.05087 0.05135 -3.09024 D7 3.14159 0.00155 0.00000 0.02682 0.02638 -3.11521 D8 -1.04720 -0.00076 0.00000 -0.00261 -0.00328 -1.05048 D9 1.04720 0.00084 0.00000 0.02162 0.02134 1.06854 D10 0.03848 0.00148 0.00000 0.03047 0.03093 0.06941 D11 3.10311 0.00456 0.00000 0.13019 0.12990 -3.05018 D12 2.13288 -0.00352 0.00000 -0.02341 -0.02285 2.11003 D13 -1.08568 -0.00043 0.00000 0.07631 0.07612 -1.00956 D14 -2.05591 0.00096 0.00000 0.02283 0.02294 -2.03297 D15 1.00871 0.00404 0.00000 0.12255 0.12190 1.13062 D16 0.52360 0.00008 0.00000 0.02543 0.02530 0.54890 D17 -2.61799 -0.00050 0.00000 0.00577 0.00584 -2.61216 D18 -1.57080 -0.00105 0.00000 0.01659 0.01669 -1.55410 D19 1.57080 -0.00163 0.00000 -0.00307 -0.00277 1.56802 D20 2.61799 0.00329 0.00000 0.06114 0.06087 2.67887 D21 -0.52360 0.00271 0.00000 0.04148 0.04141 -0.48219 D22 -3.10326 -0.00136 0.00000 -0.04778 -0.04833 3.13160 D23 0.03833 -0.00058 0.00000 -0.03015 -0.03069 0.00764 D24 -0.03833 0.00146 0.00000 0.05010 0.05064 0.01231 D25 3.10326 0.00224 0.00000 0.06773 0.06827 -3.11165 D26 0.00000 0.00106 0.00000 0.02727 0.02741 0.02741 D27 3.14159 0.00076 0.00000 0.02041 0.02056 -3.12104 D28 -3.14159 0.00048 0.00000 0.00760 0.00746 -3.13413 D29 0.00000 0.00018 0.00000 0.00075 0.00061 0.00060 Item Value Threshold Converged? Maximum Force 0.043674 0.000450 NO RMS Force 0.009370 0.000300 NO Maximum Displacement 0.516624 0.001800 NO RMS Displacement 0.137558 0.001200 NO Predicted change in Energy=-9.703557D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.139928 -0.143842 -0.132525 2 1 0 -1.912215 -1.197808 -0.236204 3 1 0 -1.726937 0.366167 -0.995360 4 6 0 -1.453999 0.367248 1.167850 5 1 0 -0.381794 0.219434 1.079451 6 1 0 -1.640009 1.423601 1.289854 7 6 0 -3.660123 0.047509 -0.139289 8 1 0 -4.266238 -0.837429 -0.173598 9 6 0 -1.940247 -0.362740 2.413066 10 1 0 -2.231577 -1.388606 2.289711 11 6 0 -1.997457 0.185857 3.605347 12 1 0 -1.718481 1.210999 3.754262 13 1 0 -2.329406 -0.371418 4.459895 14 6 0 -4.254563 1.219235 -0.129818 15 1 0 -5.324000 1.296317 -0.144397 16 1 0 -3.691006 2.131513 -0.123443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083257 0.000000 3 H 1.084046 1.748332 0.000000 4 C 1.556499 2.151913 2.180361 0.000000 5 H 2.166078 2.466113 2.477051 1.085950 0.000000 6 H 2.174847 3.045445 2.519509 1.079521 1.754250 7 C 1.532206 2.148346 2.138132 2.584150 3.501761 8 H 2.236949 2.382271 2.927795 3.340572 4.216159 9 C 2.562776 2.777904 3.492015 1.523116 2.132189 10 H 2.724897 2.553163 3.758401 2.224010 2.733535 11 C 3.755088 4.084030 4.612179 2.503925 2.998607 12 H 4.137672 4.665158 4.824181 2.733385 3.150325 13 H 4.601957 4.786471 5.537762 3.485617 3.945846 14 C 2.515883 3.367493 2.804600 3.202028 4.178549 15 H 3.494641 4.227217 3.811585 4.190713 5.204122 16 H 2.753755 3.776400 2.781053 3.127982 4.006730 6 7 8 9 10 6 H 0.000000 7 C 2.831421 0.000000 8 H 3.761785 1.073158 0.000000 9 C 2.131375 3.104963 3.510897 0.000000 10 H 3.042724 3.162786 3.242150 1.073541 0.000000 11 C 2.649770 4.099500 4.524921 1.313684 2.065101 12 H 2.474806 4.503713 5.110305 2.079578 3.027560 13 H 3.707630 4.806121 5.043584 2.083514 2.398737 14 C 2.982135 1.313921 2.057163 3.784833 4.092362 15 H 3.955385 2.080392 2.381719 4.554434 4.764113 16 H 2.589428 2.084293 3.024571 3.964888 4.510486 11 12 13 14 15 11 C 0.000000 12 H 1.072809 0.000000 13 H 1.072846 1.837170 0.000000 14 C 4.484847 4.638735 5.225119 0.000000 15 H 5.134159 5.310988 5.740072 1.072310 0.000000 16 H 4.534044 4.446886 5.396814 1.072329 1.834301 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.823883 1.106665 0.088266 2 1 0 0.648270 1.732688 0.954696 3 1 0 1.439478 1.670733 -0.603128 4 6 0 -0.555347 0.791617 -0.560699 5 1 0 -1.023829 1.725129 -0.857966 6 1 0 -0.415500 0.187864 -1.444606 7 6 0 1.599143 -0.143416 0.517131 8 1 0 1.795208 -0.264034 1.565309 9 6 0 -1.496415 0.060607 0.387931 10 1 0 -1.397816 0.282587 1.433632 11 6 0 -2.414651 -0.791601 -0.007481 12 1 0 -2.529330 -1.035800 -1.045814 13 1 0 -3.069540 -1.270713 0.694353 14 6 0 2.051902 -1.051277 -0.317847 15 1 0 2.597345 -1.904082 0.035798 16 1 0 1.904626 -0.959940 -1.376080 --------------------------------------------------------------------- Rotational constants (GHZ): 6.1736528 2.0418595 1.7741317 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.0372303688 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) = -231.686174576 A.U. after 13 cycles Convg = 0.3267D-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 -0.005842665 -0.000252710 0.003829276 2 1 0.000113781 -0.000646029 -0.001785447 3 1 0.002672458 0.000374108 0.001031690 4 6 -0.005739500 -0.005956385 0.000658579 5 1 0.000439070 0.000432597 -0.001996717 6 1 0.001028526 0.002911251 -0.000924771 7 6 0.006930291 -0.000869082 0.001450992 8 1 0.000951957 -0.002606616 0.001530188 9 6 0.001113985 0.002661398 -0.005418011 10 1 0.000696754 -0.002202941 -0.001765181 11 6 -0.001288570 -0.000960130 -0.000531162 12 1 -0.000530110 0.001109291 0.003113735 13 1 0.000615692 0.001707845 0.001478979 14 6 0.000431298 -0.001160091 -0.001896763 15 1 -0.000351342 0.002523173 0.000361743 16 1 -0.001241623 0.002934320 0.000862871 ------------------------------------------------------------------- Cartesian Forces: Max 0.006930291 RMS 0.002473627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006575473 RMS 0.002064958 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -8.53D-03 DEPred=-9.70D-03 R= 8.79D-01 SS= 1.41D+00 RLast= 3.39D-01 DXNew= 5.0454D-01 1.0175D+00 Trust test= 8.79D-01 RLast= 3.39D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00237 0.00243 0.01244 0.01305 Eigenvalues --- 0.02677 0.02682 0.02682 0.02697 0.03872 Eigenvalues --- 0.03976 0.05289 0.05348 0.09263 0.09387 Eigenvalues --- 0.12750 0.12973 0.14711 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16018 0.21097 0.22000 Eigenvalues --- 0.22002 0.23466 0.27935 0.28519 0.29557 Eigenvalues --- 0.36566 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37473 Eigenvalues --- 0.53929 0.58257 RFO step: Lambda=-2.22932317D-03 EMin= 2.35731459D-03 Quartic linear search produced a step of -0.00839. Iteration 1 RMS(Cart)= 0.09916240 RMS(Int)= 0.00534374 Iteration 2 RMS(Cart)= 0.00690362 RMS(Int)= 0.00006518 Iteration 3 RMS(Cart)= 0.00002133 RMS(Int)= 0.00006343 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006343 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04706 0.00082 -0.00021 0.00410 0.00389 2.05095 R2 2.04855 0.00037 -0.00022 0.00303 0.00281 2.05136 R3 2.94136 -0.00621 -0.00026 -0.01883 -0.01909 2.92226 R4 2.89545 -0.00658 0.00012 -0.02364 -0.02351 2.87194 R5 2.05215 0.00054 -0.00025 0.00374 0.00349 2.05564 R6 2.04000 0.00257 -0.00015 0.00813 0.00798 2.04798 R7 2.87827 -0.00386 0.00027 -0.01566 -0.01540 2.86288 R8 2.02797 0.00156 -0.00005 0.00457 0.00452 2.03249 R9 2.48295 0.00435 0.00065 0.00187 0.00252 2.48547 R10 2.02870 0.00212 -0.00006 0.00608 0.00602 2.03472 R11 2.48250 0.00451 0.00066 0.00213 0.00278 2.48529 R12 2.02732 0.00135 -0.00004 0.00397 0.00392 2.03124 R13 2.02739 0.00010 -0.00005 0.00068 0.00064 2.02802 R14 2.02637 0.00053 -0.00004 0.00172 0.00168 2.02806 R15 2.02641 0.00185 -0.00004 0.00520 0.00516 2.03157 A1 1.87704 -0.00099 0.00028 -0.00727 -0.00701 1.87003 A2 1.88263 0.00243 0.00023 0.01314 0.01344 1.89607 A3 1.90673 0.00088 0.00003 0.00729 0.00734 1.91407 A4 1.92047 -0.00102 -0.00008 -0.01584 -0.01586 1.90461 A5 1.89201 0.00327 0.00016 0.01682 0.01683 1.90884 A6 1.98222 -0.00445 -0.00060 -0.01398 -0.01458 1.96764 A7 1.89907 -0.00030 0.00010 -0.01008 -0.00999 1.88908 A8 1.91750 -0.00007 -0.00006 -0.00328 -0.00334 1.91416 A9 1.96596 -0.00252 -0.00046 -0.00545 -0.00589 1.96006 A10 1.88864 -0.00073 0.00018 -0.00912 -0.00908 1.87956 A11 1.89285 0.00170 0.00015 0.01076 0.01086 1.90371 A12 1.89820 0.00198 0.00010 0.01705 0.01714 1.91534 A13 2.04601 -0.00236 0.00042 -0.01802 -0.01765 2.02836 A14 2.16543 0.00017 -0.00059 0.00619 0.00556 2.17099 A15 2.07154 0.00220 0.00015 0.01219 0.01229 2.08383 A16 2.03833 -0.00318 0.00047 -0.02136 -0.02090 2.01743 A17 2.16006 0.00279 -0.00055 0.01741 0.01685 2.17691 A18 2.08464 0.00039 0.00008 0.00384 0.00391 2.08855 A19 2.11029 0.00256 -0.00013 0.01675 0.01662 2.12691 A20 2.11703 0.00107 -0.00019 0.00822 0.00803 2.12506 A21 2.05585 -0.00362 0.00032 -0.02496 -0.02463 2.03121 A22 2.11205 0.00162 -0.00015 0.01134 0.01102 2.12307 A23 2.11876 0.00183 -0.00020 0.01315 0.01278 2.13155 A24 2.05224 -0.00344 0.00035 -0.02398 -0.02380 2.02845 D1 1.05204 0.00054 -0.00004 0.03827 0.03821 1.09025 D2 3.11677 -0.00056 0.00021 0.01932 0.01955 3.13632 D3 -1.04739 0.00021 0.00000 0.03510 0.03508 -1.01231 D4 -0.99081 0.00088 -0.00047 0.04812 0.04770 -0.94310 D5 1.07392 -0.00022 -0.00022 0.02918 0.02904 1.10297 D6 -3.09024 0.00056 -0.00043 0.04495 0.04457 -3.04567 D7 -3.11521 0.00051 -0.00022 0.04780 0.04751 -3.06771 D8 -1.05048 -0.00059 0.00003 0.02885 0.02884 -1.02164 D9 1.06854 0.00018 -0.00018 0.04463 0.04438 1.11292 D10 0.06941 0.00056 -0.00026 0.11699 0.11662 0.18603 D11 -3.05018 0.00013 -0.00109 0.09755 0.09649 -2.95369 D12 2.11003 0.00169 0.00019 0.12175 0.12196 2.23199 D13 -1.00956 0.00127 -0.00064 0.10231 0.10183 -0.90774 D14 -2.03297 -0.00022 -0.00019 0.10429 0.10399 -1.92899 D15 1.13062 -0.00065 -0.00102 0.08486 0.08386 1.21447 D16 0.54890 0.00057 -0.00021 0.14797 0.14773 0.69663 D17 -2.61216 0.00050 -0.00005 0.14079 0.14074 -2.47141 D18 -1.55410 0.00138 -0.00014 0.15675 0.15665 -1.39745 D19 1.56802 0.00132 0.00002 0.14957 0.14966 1.71769 D20 2.67887 0.00021 -0.00051 0.15221 0.15165 2.83051 D21 -0.48219 0.00014 -0.00035 0.14503 0.14466 -0.33753 D22 3.13160 0.00050 0.00041 0.02024 0.02074 -3.13084 D23 0.00764 -0.00056 0.00026 -0.01424 -0.01389 -0.00625 D24 0.01231 0.00012 -0.00042 0.00089 0.00037 0.01267 D25 -3.11165 -0.00094 -0.00057 -0.03359 -0.03426 3.13727 D26 0.02741 0.00028 -0.00023 0.01274 0.01254 0.03995 D27 -3.12104 0.00037 -0.00017 0.01528 0.01513 -3.10591 D28 -3.13413 0.00017 -0.00006 0.00512 0.00504 -3.12910 D29 0.00060 0.00026 -0.00001 0.00765 0.00763 0.00823 Item Value Threshold Converged? Maximum Force 0.006575 0.000450 NO RMS Force 0.002065 0.000300 NO Maximum Displacement 0.432493 0.001800 NO RMS Displacement 0.100048 0.001200 NO Predicted change in Energy=-1.364560D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.156828 -0.153354 -0.116024 2 1 0 -1.950480 -1.213112 -0.226678 3 1 0 -1.738539 0.346456 -0.984130 4 6 0 -1.442901 0.358888 1.156476 5 1 0 -0.371342 0.229623 1.021001 6 1 0 -1.633735 1.418479 1.280380 7 6 0 -3.659009 0.074092 -0.078634 8 1 0 -4.270539 -0.805584 0.016254 9 6 0 -1.878381 -0.388361 2.400303 10 1 0 -2.015057 -1.449726 2.281273 11 6 0 -2.063036 0.163476 3.579717 12 1 0 -1.947347 1.220640 3.735917 13 1 0 -2.341374 -0.417694 4.437906 14 6 0 -4.233750 1.254597 -0.155967 15 1 0 -5.300460 1.365223 -0.115291 16 1 0 -3.665205 2.162393 -0.247698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085317 0.000000 3 H 1.085534 1.746685 0.000000 4 C 1.546395 2.154515 2.160961 0.000000 5 H 2.151152 2.476260 2.429697 1.087797 0.000000 6 H 2.166617 3.049070 2.507633 1.083745 1.753366 7 C 1.519763 2.144268 2.140633 2.552986 3.470179 8 H 2.216005 2.368073 2.956178 3.263684 4.157512 9 C 2.542570 2.754349 3.466108 1.514969 2.134372 10 H 2.729049 2.519915 3.737056 2.205361 2.666514 11 C 3.710482 4.049235 4.579026 2.508954 3.068099 12 H 4.095020 4.650303 4.804856 2.765971 3.291911 13 H 4.565327 4.748034 5.508704 3.489716 3.996910 14 C 2.509487 3.362724 2.781484 3.211485 4.165816 15 H 3.491203 4.228781 3.805266 4.184597 5.184298 16 H 2.766807 3.786127 2.748090 3.187941 4.024268 6 7 8 9 10 6 H 0.000000 7 C 2.784966 0.000000 8 H 3.673855 1.075547 0.000000 9 C 2.139802 3.087010 3.402967 0.000000 10 H 3.061666 3.254806 3.260740 1.076729 0.000000 11 C 2.654484 3.992324 4.302373 1.315157 2.071396 12 H 2.483376 4.335339 4.831014 2.092248 3.041616 13 H 3.720519 4.730450 4.839747 2.089749 2.413015 14 C 2.974900 1.315256 2.067694 3.844683 4.263344 15 H 3.923723 2.088713 2.406334 4.594985 4.945839 16 H 2.648642 2.095142 3.040557 4.087908 4.708087 11 12 13 14 15 11 C 0.000000 12 H 1.074885 0.000000 13 H 1.073182 1.825427 0.000000 14 C 4.456218 4.513929 5.242262 0.000000 15 H 5.057489 5.108431 5.715469 1.073202 0.000000 16 H 4.605619 4.439271 5.510378 1.075058 1.824025 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.801680 1.098761 0.110152 2 1 0 0.612763 1.723575 0.977233 3 1 0 1.427638 1.671675 -0.566850 4 6 0 -0.546884 0.793739 -0.582433 5 1 0 -0.975014 1.733979 -0.922955 6 1 0 -0.376895 0.174066 -1.455137 7 6 0 1.540441 -0.158865 0.537101 8 1 0 1.604923 -0.335659 1.596057 9 6 0 -1.528920 0.110384 0.346955 10 1 0 -1.543914 0.477419 1.359085 11 6 0 -2.353397 -0.850314 -0.009324 12 1 0 -2.360733 -1.250889 -1.006753 13 1 0 -3.053073 -1.279481 0.682043 14 6 0 2.090558 -1.015959 -0.295162 15 1 0 2.594269 -1.896580 0.054901 16 1 0 2.049165 -0.884584 -1.361360 --------------------------------------------------------------------- Rotational constants (GHZ): 6.1152110 2.0752963 1.7939404 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.5876012057 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) = -231.687837188 A.U. after 13 cycles Convg = 0.2033D-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 -0.001294826 0.000917582 -0.001633609 2 1 -0.000218787 0.000585157 -0.000527766 3 1 0.000346559 0.000040891 0.000633278 4 6 -0.000573670 -0.001011288 0.001879486 5 1 -0.000111172 -0.000295268 0.000383632 6 1 0.000437837 -0.000235905 -0.000167370 7 6 0.000875440 -0.002004782 0.000118244 8 1 -0.000305385 0.000557402 0.000861495 9 6 0.001528880 0.000858000 -0.001794355 10 1 0.001043986 -0.000360866 0.000162143 11 6 -0.001127156 0.000381916 0.000334645 12 1 0.000130751 -0.000296429 0.000118478 13 1 -0.000396464 0.000126485 0.000139994 14 6 -0.000346722 0.000473136 0.000570392 15 1 -0.000022735 0.000263774 -0.000164957 16 1 0.000033464 0.000000194 -0.000913731 ------------------------------------------------------------------- Cartesian Forces: Max 0.002004782 RMS 0.000773432 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001542078 RMS 0.000542383 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -1.66D-03 DEPred=-1.36D-03 R= 1.22D+00 SS= 1.41D+00 RLast= 4.69D-01 DXNew= 8.4853D-01 1.4073D+00 Trust test= 1.22D+00 RLast= 4.69D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00106 0.00239 0.00247 0.01269 0.01322 Eigenvalues --- 0.02680 0.02681 0.02687 0.02902 0.03973 Eigenvalues --- 0.04059 0.05339 0.05411 0.09185 0.09458 Eigenvalues --- 0.12586 0.13107 0.15616 0.15997 0.16000 Eigenvalues --- 0.16000 0.16005 0.16896 0.21151 0.21975 Eigenvalues --- 0.22138 0.23145 0.27573 0.28521 0.32641 Eigenvalues --- 0.37001 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37258 0.38038 Eigenvalues --- 0.53930 0.59093 RFO step: Lambda=-1.92312475D-03 EMin= 1.05518823D-03 Quartic linear search produced a step of 0.79462. Iteration 1 RMS(Cart)= 0.15287903 RMS(Int)= 0.03641054 Iteration 2 RMS(Cart)= 0.05986631 RMS(Int)= 0.00170594 Iteration 3 RMS(Cart)= 0.00220975 RMS(Int)= 0.00008552 Iteration 4 RMS(Cart)= 0.00000226 RMS(Int)= 0.00008551 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008551 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05095 -0.00056 0.00309 -0.00278 0.00031 2.05126 R2 2.05136 -0.00035 0.00223 -0.00203 0.00021 2.05157 R3 2.92226 0.00102 -0.01517 0.00497 -0.01021 2.91206 R4 2.87194 -0.00033 -0.01868 -0.00015 -0.01884 2.85310 R5 2.05564 -0.00012 0.00277 -0.00130 0.00148 2.05711 R6 2.04798 -0.00033 0.00634 -0.00195 0.00439 2.05237 R7 2.86288 -0.00154 -0.01223 -0.00586 -0.01810 2.84478 R8 2.03249 -0.00021 0.00359 -0.00108 0.00250 2.03499 R9 2.48547 0.00084 0.00200 0.00383 0.00583 2.49130 R10 2.03472 0.00021 0.00479 0.00033 0.00511 2.03984 R11 2.48529 0.00082 0.00221 0.00377 0.00598 2.49127 R12 2.03124 -0.00026 0.00312 -0.00124 0.00188 2.03312 R13 2.02802 0.00015 0.00050 0.00038 0.00088 2.02890 R14 2.02806 0.00004 0.00134 -0.00002 0.00132 2.02938 R15 2.03157 0.00010 0.00410 0.00002 0.00412 2.03569 A1 1.87003 -0.00022 -0.00557 0.00024 -0.00540 1.86463 A2 1.89607 0.00020 0.01068 -0.00215 0.00861 1.90468 A3 1.91407 0.00024 0.00583 -0.00186 0.00398 1.91804 A4 1.90461 0.00030 -0.01260 0.00452 -0.00793 1.89668 A5 1.90884 0.00059 0.01337 0.00727 0.02043 1.92927 A6 1.96764 -0.00108 -0.01158 -0.00768 -0.01923 1.94841 A7 1.88908 0.00092 -0.00794 0.01227 0.00434 1.89342 A8 1.91416 -0.00053 -0.00266 -0.00717 -0.00981 1.90435 A9 1.96006 -0.00029 -0.00468 -0.00283 -0.00748 1.95258 A10 1.87956 -0.00009 -0.00722 0.00055 -0.00683 1.87273 A11 1.90371 -0.00049 0.00863 -0.00430 0.00428 1.90799 A12 1.91534 0.00049 0.01362 0.00177 0.01534 1.93068 A13 2.02836 0.00099 -0.01402 0.00936 -0.00477 2.02359 A14 2.17099 -0.00086 0.00442 -0.00709 -0.00279 2.16821 A15 2.08383 -0.00014 0.00977 -0.00226 0.00739 2.09122 A16 2.01743 -0.00039 -0.01661 -0.00015 -0.01680 2.00063 A17 2.17691 0.00062 0.01339 0.00158 0.01492 2.19184 A18 2.08855 -0.00022 0.00311 -0.00094 0.00212 2.09067 A19 2.12691 0.00004 0.01320 -0.00087 0.01233 2.13924 A20 2.12506 0.00017 0.00638 0.00051 0.00689 2.13195 A21 2.03121 -0.00021 -0.01958 0.00034 -0.01924 2.01197 A22 2.12307 0.00038 0.00876 0.00246 0.01105 2.13412 A23 2.13155 -0.00020 0.01016 -0.00268 0.00731 2.13886 A24 2.02845 -0.00017 -0.01891 0.00084 -0.01824 2.01021 D1 1.09025 0.00007 0.03036 0.01558 0.04593 1.13618 D2 3.13632 0.00019 0.01553 0.01927 0.03481 -3.11206 D3 -1.01231 0.00025 0.02788 0.01450 0.04237 -0.96994 D4 -0.94310 0.00006 0.03791 0.01400 0.05199 -0.89111 D5 1.10297 0.00018 0.02308 0.01769 0.04087 1.14384 D6 -3.04567 0.00024 0.03542 0.01292 0.04844 -2.99723 D7 -3.06771 -0.00019 0.03775 0.00667 0.04432 -3.02339 D8 -1.02164 -0.00007 0.02292 0.01036 0.03320 -0.98844 D9 1.11292 -0.00001 0.03526 0.00559 0.04076 1.15368 D10 0.18603 0.00057 0.09267 0.18658 0.27910 0.46513 D11 -2.95369 0.00050 0.07667 0.18089 0.25758 -2.69611 D12 2.23199 0.00079 0.09691 0.19003 0.28702 2.51901 D13 -0.90774 0.00072 0.08091 0.18434 0.26550 -0.64223 D14 -1.92899 0.00087 0.08263 0.19579 0.27824 -1.65075 D15 1.21447 0.00080 0.06663 0.19011 0.25672 1.47120 D16 0.69663 0.00097 0.11739 0.16221 0.27962 0.97625 D17 -2.47141 0.00119 0.11184 0.18394 0.29576 -2.17565 D18 -1.39745 0.00033 0.12448 0.15152 0.27608 -1.12137 D19 1.71769 0.00055 0.11893 0.17325 0.29222 2.00991 D20 2.83051 0.00044 0.12050 0.15236 0.27281 3.10332 D21 -0.33753 0.00066 0.11495 0.17409 0.28895 -0.04858 D22 -3.13084 -0.00009 0.01648 -0.00384 0.01276 -3.11808 D23 -0.00625 0.00082 -0.01103 0.04162 0.03071 0.02446 D24 0.01267 -0.00016 0.00029 -0.00970 -0.00953 0.00315 D25 3.13727 0.00075 -0.02722 0.03576 0.00842 -3.13749 D26 0.03995 -0.00028 0.00996 -0.02026 -0.01032 0.02963 D27 -3.10591 -0.00043 0.01202 -0.02754 -0.01554 -3.12145 D28 -3.12910 -0.00005 0.00400 0.00231 0.00634 -3.12276 D29 0.00823 -0.00021 0.00606 -0.00497 0.00111 0.00934 Item Value Threshold Converged? Maximum Force 0.001542 0.000450 NO RMS Force 0.000542 0.000300 NO Maximum Displacement 0.838013 0.001800 NO RMS Displacement 0.206308 0.001200 NO Predicted change in Energy=-1.962548D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.186495 -0.134212 -0.076836 2 1 0 -2.027041 -1.199679 -0.209587 3 1 0 -1.788459 0.355740 -0.960090 4 6 0 -1.392579 0.345799 1.153591 5 1 0 -0.330424 0.227349 0.946715 6 1 0 -1.576106 1.405646 1.303876 7 6 0 -3.662205 0.150453 0.067121 8 1 0 -4.261052 -0.653855 0.459711 9 6 0 -1.749120 -0.434606 2.390542 10 1 0 -1.626287 -1.503136 2.299246 11 6 0 -2.170989 0.081300 3.528014 12 1 0 -2.325290 1.137465 3.663005 13 1 0 -2.393104 -0.527558 4.383981 14 6 0 -4.227979 1.302631 -0.233561 15 1 0 -5.278882 1.477907 -0.098861 16 1 0 -3.671971 2.134793 -0.632063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085481 0.000000 3 H 1.085644 1.743417 0.000000 4 C 1.540994 2.156223 2.150458 0.000000 5 H 2.150205 2.500390 2.403801 1.088578 0.000000 6 H 2.156410 3.046577 2.504584 1.086068 1.751477 7 C 1.509794 2.138501 2.146679 2.523842 3.446790 8 H 2.204926 2.395139 3.024704 3.115912 4.057527 9 C 2.523785 2.724564 3.442809 1.505391 2.129676 10 H 2.798849 2.558698 3.755662 2.187626 2.550134 11 C 3.611320 3.953643 4.512730 2.512721 3.173660 12 H 3.952574 4.533008 4.719353 2.791746 3.490850 13 H 4.482889 4.656889 5.450221 3.492738 4.079134 14 C 2.501347 3.332605 2.715824 3.298364 4.211913 15 H 3.487445 4.213811 3.766169 4.237175 5.210025 16 H 2.768266 3.742056 2.611560 3.403628 4.158944 6 7 8 9 10 6 H 0.000000 7 C 2.730730 0.000000 8 H 3.487563 1.076873 0.000000 9 C 2.144133 3.066019 3.175843 0.000000 10 H 3.074784 3.444083 3.323726 1.079435 0.000000 11 C 2.656044 3.769123 3.784613 1.318322 2.077741 12 H 2.489716 3.961303 4.149348 2.102984 3.053067 13 H 3.727172 4.550340 4.347996 2.096939 2.426083 14 C 3.067043 1.318341 2.075947 4.006076 4.588708 15 H 3.960233 2.098411 2.427424 4.723775 5.289517 16 H 2.944854 2.103939 3.052137 4.408549 5.100189 11 12 13 14 15 11 C 0.000000 12 H 1.075879 0.000000 13 H 1.073649 1.815683 0.000000 14 C 4.457836 4.339439 5.295096 0.000000 15 H 4.976317 4.794919 5.696093 1.073901 0.000000 16 H 4.876066 4.610404 5.821023 1.077239 1.816031 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.741801 1.068947 0.208456 2 1 0 0.524314 1.613366 1.122007 3 1 0 1.397239 1.699186 -0.384691 4 6 0 -0.568571 0.847661 -0.571686 5 1 0 -0.950589 1.817093 -0.886751 6 1 0 -0.355107 0.276945 -1.470719 7 6 0 1.420595 -0.238576 0.538759 8 1 0 1.201461 -0.651233 1.508991 9 6 0 -1.608249 0.150463 0.264488 10 1 0 -1.842930 0.644973 1.194846 11 6 0 -2.229011 -0.966957 -0.058005 12 1 0 -2.018131 -1.505593 -0.965152 13 1 0 -2.976785 -1.407944 0.573728 14 6 0 2.222401 -0.886256 -0.283214 15 1 0 2.672468 -1.826053 -0.023434 16 1 0 2.474260 -0.512437 -1.261616 --------------------------------------------------------------------- Rotational constants (GHZ): 6.1354474 2.1061420 1.7995448 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.0404921438 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) = -231.690023182 A.U. after 13 cycles Convg = 0.5190D-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 0.001251981 -0.000421298 -0.005654723 2 1 -0.000067652 0.000012733 0.000163857 3 1 -0.001887998 0.000921803 0.000263779 4 6 0.003251772 0.004086497 0.002590215 5 1 -0.000472038 -0.001066498 0.000875940 6 1 -0.000381942 -0.001980658 0.000558551 7 6 -0.003975629 0.001691916 -0.001275073 8 1 0.000064090 0.002252642 0.000747753 9 6 0.000330898 -0.000679258 0.004517955 10 1 0.000179493 0.001242375 0.001462770 11 6 -0.000907298 0.000097278 -0.001258420 12 1 0.001533310 -0.000621708 -0.002058756 13 1 -0.000067656 -0.001435017 -0.000963290 14 6 0.000016796 -0.000330045 -0.000927285 15 1 0.000120392 -0.001506050 0.000777979 16 1 0.001011483 -0.002264711 0.000178748 ------------------------------------------------------------------- Cartesian Forces: Max 0.005654723 RMS 0.001778238 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006245924 RMS 0.001501022 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 3 4 DE= -2.19D-03 DEPred=-1.96D-03 R= 1.11D+00 SS= 1.41D+00 RLast= 9.74D-01 DXNew= 1.4270D+00 2.9208D+00 Trust test= 1.11D+00 RLast= 9.74D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00048 0.00239 0.00310 0.01274 0.01334 Eigenvalues --- 0.02677 0.02682 0.02711 0.02970 0.04030 Eigenvalues --- 0.04110 0.05360 0.05548 0.09068 0.09364 Eigenvalues --- 0.12715 0.13059 0.15957 0.16000 0.16000 Eigenvalues --- 0.16003 0.16215 0.17531 0.21542 0.22013 Eigenvalues --- 0.22068 0.23115 0.27645 0.28823 0.34149 Eigenvalues --- 0.37008 0.37221 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37319 0.38998 Eigenvalues --- 0.53932 0.70577 RFO step: Lambda=-1.27852236D-03 EMin= 4.79813813D-04 Quartic linear search produced a step of 0.53900. Iteration 1 RMS(Cart)= 0.13981676 RMS(Int)= 0.04255260 Iteration 2 RMS(Cart)= 0.07304949 RMS(Int)= 0.00317811 Iteration 3 RMS(Cart)= 0.00430920 RMS(Int)= 0.00006732 Iteration 4 RMS(Cart)= 0.00000847 RMS(Int)= 0.00006690 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006690 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05126 -0.00004 0.00017 0.00035 0.00051 2.05177 R2 2.05157 -0.00049 0.00011 -0.00167 -0.00156 2.05001 R3 2.91206 0.00625 -0.00550 0.01052 0.00502 2.91708 R4 2.85310 0.00262 -0.01015 -0.00138 -0.01153 2.84156 R5 2.05711 -0.00051 0.00080 -0.00171 -0.00091 2.05620 R6 2.05237 -0.00179 0.00237 -0.00207 0.00029 2.05267 R7 2.84478 0.00187 -0.00976 0.00184 -0.00791 2.83686 R8 2.03499 -0.00145 0.00135 -0.00210 -0.00075 2.03425 R9 2.49130 -0.00408 0.00314 -0.00142 0.00173 2.49303 R10 2.03984 -0.00133 0.00276 -0.00118 0.00157 2.04141 R11 2.49127 -0.00464 0.00322 -0.00234 0.00089 2.49216 R12 2.03312 -0.00109 0.00101 -0.00133 -0.00032 2.03280 R13 2.02890 0.00006 0.00048 0.00007 0.00055 2.02945 R14 2.02938 -0.00027 0.00071 -0.00020 0.00051 2.02989 R15 2.03569 -0.00129 0.00222 -0.00132 0.00090 2.03658 A1 1.86463 0.00054 -0.00291 0.00663 0.00366 1.86829 A2 1.90468 -0.00127 0.00464 -0.00110 0.00354 1.90823 A3 1.91804 0.00010 0.00214 0.00149 0.00359 1.92164 A4 1.89668 0.00142 -0.00428 0.00690 0.00268 1.89936 A5 1.92927 -0.00178 0.01101 -0.00430 0.00664 1.93590 A6 1.94841 0.00097 -0.01037 -0.00887 -0.01922 1.92919 A7 1.89342 0.00040 0.00234 0.00220 0.00456 1.89798 A8 1.90435 -0.00034 -0.00529 -0.00349 -0.00875 1.89560 A9 1.95258 0.00119 -0.00403 -0.00299 -0.00701 1.94557 A10 1.87273 0.00065 -0.00368 0.00616 0.00245 1.87517 A11 1.90799 -0.00105 0.00231 -0.00060 0.00170 1.90969 A12 1.93068 -0.00085 0.00827 -0.00083 0.00738 1.93806 A13 2.02359 0.00149 -0.00257 0.00278 -0.00004 2.02355 A14 2.16821 -0.00058 -0.00150 -0.00440 -0.00615 2.16205 A15 2.09122 -0.00091 0.00398 0.00116 0.00489 2.09611 A16 2.00063 0.00197 -0.00905 0.00501 -0.00413 1.99650 A17 2.19184 -0.00153 0.00804 -0.00353 0.00442 2.19626 A18 2.09067 -0.00044 0.00115 -0.00136 -0.00031 2.09036 A19 2.13924 -0.00197 0.00664 -0.00549 0.00114 2.14038 A20 2.13195 -0.00069 0.00371 -0.00212 0.00158 2.13353 A21 2.01197 0.00267 -0.01037 0.00769 -0.00269 2.00928 A22 2.13412 -0.00083 0.00595 -0.00131 0.00461 2.13873 A23 2.13886 -0.00171 0.00394 -0.00616 -0.00226 2.13660 A24 2.01021 0.00254 -0.00983 0.00748 -0.00239 2.00782 D1 1.13618 -0.00012 0.02476 -0.00505 0.01971 1.15589 D2 -3.11206 0.00069 0.01876 0.00160 0.02034 -3.09172 D3 -0.96994 0.00018 0.02284 -0.00389 0.01897 -0.95097 D4 -0.89111 -0.00085 0.02802 -0.01616 0.01189 -0.87922 D5 1.14384 -0.00004 0.02203 -0.00951 0.01252 1.15636 D6 -2.99723 -0.00056 0.02611 -0.01500 0.01115 -2.98608 D7 -3.02339 -0.00022 0.02389 -0.00971 0.01416 -3.00923 D8 -0.98844 0.00059 0.01789 -0.00306 0.01479 -0.97365 D9 1.15368 0.00008 0.02197 -0.00855 0.01342 1.16710 D10 0.46513 0.00085 0.15043 0.19760 0.34797 0.81310 D11 -2.69611 0.00070 0.13884 0.17041 0.30927 -2.38684 D12 2.51901 0.00050 0.15470 0.20405 0.35878 2.87778 D13 -0.64223 0.00035 0.14311 0.17686 0.32008 -0.32215 D14 -1.65075 0.00175 0.14997 0.20386 0.35374 -1.29701 D15 1.47120 0.00159 0.13837 0.17667 0.31504 1.78624 D16 0.97625 0.00044 0.15072 0.02730 0.17807 1.15432 D17 -2.17565 0.00071 0.15942 0.04180 0.20121 -1.97444 D18 -1.12137 -0.00012 0.14881 0.02686 0.17571 -0.94567 D19 2.00991 0.00015 0.15751 0.04135 0.19885 2.20876 D20 3.10332 0.00023 0.14704 0.02018 0.16720 -3.01266 D21 -0.04858 0.00050 0.15574 0.03467 0.19035 0.14177 D22 -3.11808 0.00028 0.00688 0.02834 0.03527 -3.08282 D23 0.02446 0.00041 0.01655 0.00771 0.02431 0.04878 D24 0.00315 0.00015 -0.00513 0.00017 -0.00502 -0.00187 D25 -3.13749 0.00028 0.00454 -0.02045 -0.01597 3.12972 D26 0.02963 -0.00079 -0.00556 -0.02755 -0.03315 -0.00352 D27 -3.12145 -0.00058 -0.00838 -0.01671 -0.02512 3.13661 D28 -3.12276 -0.00049 0.00342 -0.01233 -0.00888 -3.13164 D29 0.00934 -0.00029 0.00060 -0.00149 -0.00086 0.00849 Item Value Threshold Converged? Maximum Force 0.006246 0.000450 NO RMS Force 0.001501 0.000300 NO Maximum Displacement 0.813254 0.001800 NO RMS Displacement 0.191810 0.001200 NO Predicted change in Energy=-1.867265D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.201793 -0.082127 -0.039798 2 1 0 -2.090315 -1.149776 -0.202755 3 1 0 -1.826041 0.415935 -0.927252 4 6 0 -1.343340 0.342442 1.170845 5 1 0 -0.293230 0.209747 0.918637 6 1 0 -1.502746 1.401075 1.354608 7 6 0 -3.647984 0.256699 0.194328 8 1 0 -4.172987 -0.375060 0.890067 9 6 0 -1.670707 -0.471398 2.389085 10 1 0 -1.413092 -1.517456 2.309224 11 6 0 -2.237154 -0.018801 3.490678 12 1 0 -2.520772 1.011237 3.616130 13 1 0 -2.449904 -0.655640 4.328842 14 6 0 -4.256935 1.294622 -0.346344 15 1 0 -5.276907 1.546913 -0.123063 16 1 0 -3.764073 1.957624 -1.038429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085752 0.000000 3 H 1.084818 1.745333 0.000000 4 C 1.543651 2.161357 2.154162 0.000000 5 H 2.155552 2.517010 2.408180 1.088094 0.000000 6 H 2.152423 3.045892 2.506373 1.086224 1.752787 7 C 1.503690 2.135926 2.145407 2.504460 3.432376 8 H 2.199105 2.476281 3.071885 2.932669 3.923689 9 C 2.516557 2.711808 3.436507 1.501204 2.126880 10 H 2.863586 2.627519 3.792533 2.181741 2.484160 11 C 3.531221 3.865503 4.458264 2.512176 3.232100 12 H 3.829230 4.408986 4.634583 2.795184 3.588983 13 H 4.413105 4.572620 5.400371 3.491933 4.126698 14 C 2.492592 3.269548 2.649300 3.420167 4.299777 15 H 3.480952 4.175267 3.719450 4.312528 5.264047 16 H 2.756550 3.627086 2.478938 3.653718 4.351084 6 7 8 9 10 6 H 0.000000 7 C 2.694047 0.000000 8 H 3.240469 1.076476 0.000000 9 C 2.145812 3.042484 2.918517 0.000000 10 H 3.071995 3.551782 3.306977 1.080269 0.000000 11 C 2.667996 3.596146 3.261526 1.318793 2.078672 12 H 2.510544 3.680851 3.476069 2.103915 3.054382 13 H 3.738082 4.400224 3.856543 2.098512 2.428284 14 C 3.238846 1.319254 2.079326 4.158121 4.800757 15 H 4.055746 2.102089 2.437017 4.836233 5.498677 16 H 3.339157 2.103880 3.054132 4.693632 5.367502 11 12 13 14 15 11 C 0.000000 12 H 1.075712 0.000000 13 H 1.073939 1.814238 0.000000 14 C 4.530710 4.335409 5.378313 0.000000 15 H 4.975006 4.675981 5.715125 1.074174 0.000000 16 H 5.172093 4.909823 6.112593 1.077713 1.815281 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.699453 1.018486 0.284299 2 1 0 0.482311 1.455111 1.254385 3 1 0 1.374866 1.697031 -0.225820 4 6 0 -0.606791 0.909428 -0.530986 5 1 0 -0.964879 1.912519 -0.753538 6 1 0 -0.385079 0.425388 -1.477787 7 6 0 1.328402 -0.336451 0.456502 8 1 0 0.848197 -0.992258 1.162280 9 6 0 -1.664623 0.157929 0.223902 10 1 0 -2.017362 0.657701 1.114285 11 6 0 -2.157263 -1.020576 -0.104195 12 1 0 -1.833213 -1.562792 -0.974912 13 1 0 -2.912560 -1.509287 0.482348 14 6 0 2.363880 -0.760686 -0.242241 15 1 0 2.763504 -1.752378 -0.138822 16 1 0 2.865875 -0.139815 -0.966109 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3885775 2.0965926 1.7714745 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.3248615288 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) = -231.691605011 A.U. after 13 cycles Convg = 0.4257D-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 0.001319148 -0.002420786 -0.004596895 2 1 0.000292311 -0.000612387 0.000523815 3 1 -0.002295137 0.001166580 -0.000052712 4 6 0.004317616 0.005540285 0.000670420 5 1 -0.000647161 -0.000722938 0.000669909 6 1 -0.000297795 -0.002087992 0.000918326 7 6 -0.005013652 0.005362224 -0.002382566 8 1 0.000444564 0.001378691 -0.000922372 9 6 -0.000360135 -0.003124272 0.006158363 10 1 -0.000901242 0.001646313 0.001655317 11 6 0.000231344 0.000261552 -0.000630070 12 1 0.001536534 -0.000201102 -0.002328228 13 1 0.000519150 -0.001541029 -0.001186388 14 6 0.000027571 -0.000019784 -0.000312077 15 1 -0.000044781 -0.002204151 0.000650377 16 1 0.000871666 -0.002421205 0.001164781 ------------------------------------------------------------------- Cartesian Forces: Max 0.006158363 RMS 0.002212249 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007031841 RMS 0.001920101 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 4 5 DE= -1.58D-03 DEPred=-1.87D-03 R= 8.47D-01 SS= 1.41D+00 RLast= 9.41D-01 DXNew= 2.4000D+00 2.8242D+00 Trust test= 8.47D-01 RLast= 9.41D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00137 0.00252 0.00313 0.01275 0.01403 Eigenvalues --- 0.02642 0.02682 0.02747 0.02979 0.04094 Eigenvalues --- 0.04261 0.05377 0.05443 0.08883 0.09235 Eigenvalues --- 0.12668 0.12831 0.15546 0.15974 0.16000 Eigenvalues --- 0.16004 0.16019 0.16373 0.21323 0.21908 Eigenvalues --- 0.22169 0.24000 0.27687 0.28884 0.31687 Eigenvalues --- 0.36729 0.37200 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37232 0.37366 0.37710 Eigenvalues --- 0.53928 0.59589 RFO step: Lambda=-1.13204535D-03 EMin= 1.36879927D-03 Quartic linear search produced a step of 0.18978. Iteration 1 RMS(Cart)= 0.09996709 RMS(Int)= 0.00440415 Iteration 2 RMS(Cart)= 0.00688254 RMS(Int)= 0.00003171 Iteration 3 RMS(Cart)= 0.00001863 RMS(Int)= 0.00002720 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002720 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05177 0.00055 0.00010 0.00041 0.00050 2.05228 R2 2.05001 -0.00022 -0.00030 -0.00243 -0.00273 2.04728 R3 2.91708 0.00703 0.00095 0.01825 0.01920 2.93628 R4 2.84156 0.00376 -0.00219 0.00726 0.00507 2.84664 R5 2.05620 -0.00069 -0.00017 -0.00384 -0.00402 2.05218 R6 2.05267 -0.00184 0.00006 -0.00455 -0.00449 2.04817 R7 2.83686 0.00436 -0.00150 0.01369 0.01219 2.84906 R8 2.03425 -0.00162 -0.00014 -0.00394 -0.00409 2.03016 R9 2.49303 -0.00466 0.00033 -0.00102 -0.00070 2.49233 R10 2.04141 -0.00193 0.00030 -0.00418 -0.00388 2.03753 R11 2.49216 -0.00495 0.00017 -0.00154 -0.00138 2.49078 R12 2.03280 -0.00087 -0.00006 -0.00186 -0.00192 2.03088 R13 2.02945 -0.00011 0.00010 -0.00057 -0.00047 2.02898 R14 2.02989 -0.00034 0.00010 -0.00082 -0.00072 2.02917 R15 2.03658 -0.00184 0.00017 -0.00404 -0.00387 2.03271 A1 1.86829 0.00113 0.00069 0.00806 0.00875 1.87703 A2 1.90823 -0.00242 0.00067 -0.00568 -0.00501 1.90322 A3 1.92164 -0.00056 0.00068 0.00249 0.00318 1.92482 A4 1.89936 0.00055 0.00051 0.00490 0.00541 1.90478 A5 1.93590 -0.00336 0.00126 -0.01836 -0.01710 1.91880 A6 1.92919 0.00453 -0.00365 0.00861 0.00496 1.93415 A7 1.89798 -0.00071 0.00087 -0.00372 -0.00285 1.89513 A8 1.89560 0.00005 -0.00166 0.00372 0.00207 1.89767 A9 1.94557 0.00269 -0.00133 0.00454 0.00320 1.94878 A10 1.87517 0.00075 0.00046 0.00577 0.00623 1.88140 A11 1.90969 -0.00121 0.00032 -0.00585 -0.00553 1.90416 A12 1.93806 -0.00162 0.00140 -0.00436 -0.00297 1.93509 A13 2.02355 -0.00030 -0.00001 -0.00044 -0.00056 2.02299 A14 2.16205 0.00164 -0.00117 0.00265 0.00137 2.16342 A15 2.09611 -0.00130 0.00093 -0.00069 0.00012 2.09623 A16 1.99650 0.00275 -0.00078 0.01478 0.01398 2.01048 A17 2.19626 -0.00227 0.00084 -0.01157 -0.01075 2.18551 A18 2.09036 -0.00048 -0.00006 -0.00319 -0.00327 2.08709 A19 2.14038 -0.00220 0.00022 -0.01098 -0.01078 2.12960 A20 2.13353 -0.00092 0.00030 -0.00563 -0.00534 2.12819 A21 2.00928 0.00312 -0.00051 0.01662 0.01609 2.02537 A22 2.13873 -0.00144 0.00087 -0.00735 -0.00652 2.13221 A23 2.13660 -0.00145 -0.00043 -0.00826 -0.00874 2.12786 A24 2.00782 0.00289 -0.00045 0.01577 0.01527 2.02309 D1 1.15589 -0.00034 0.00374 0.02007 0.02381 1.17970 D2 -3.09172 0.00020 0.00386 0.02693 0.03079 -3.06093 D3 -0.95097 -0.00006 0.00360 0.02695 0.03056 -0.92041 D4 -0.87922 -0.00065 0.00226 0.01083 0.01308 -0.86614 D5 1.15636 -0.00011 0.00238 0.01769 0.02006 1.17642 D6 -2.98608 -0.00037 0.00212 0.01771 0.01983 -2.96624 D7 -3.00923 0.00029 0.00269 0.02497 0.02765 -2.98158 D8 -0.97365 0.00082 0.00281 0.03183 0.03463 -0.93902 D9 1.16710 0.00057 0.00255 0.03185 0.03440 1.20150 D10 0.81310 0.00043 0.06604 0.08329 0.14933 0.96243 D11 -2.38684 0.00109 0.05869 0.11356 0.17226 -2.21458 D12 2.87778 -0.00062 0.06809 0.08343 0.15152 3.02930 D13 -0.32215 0.00004 0.06074 0.11369 0.17444 -0.14771 D14 -1.29701 0.00087 0.06713 0.08316 0.15027 -1.14674 D15 1.78624 0.00153 0.05979 0.11342 0.17320 1.95944 D16 1.15432 -0.00041 0.03379 -0.03863 -0.00484 1.14948 D17 -1.97444 -0.00044 0.03819 -0.04037 -0.00218 -1.97662 D18 -0.94567 -0.00045 0.03335 -0.03300 0.00034 -0.94532 D19 2.20876 -0.00047 0.03774 -0.03474 0.00300 2.21176 D20 -3.01266 0.00037 0.03173 -0.03378 -0.00206 -3.01472 D21 0.14177 0.00035 0.03612 -0.03552 0.00060 0.14237 D22 -3.08282 -0.00103 0.00669 -0.03776 -0.03107 -3.11388 D23 0.04878 -0.00017 0.00461 -0.01739 -0.01277 0.03601 D24 -0.00187 -0.00030 -0.00095 -0.00629 -0.00725 -0.00912 D25 3.12972 0.00056 -0.00303 0.01409 0.01105 3.14077 D26 -0.00352 -0.00037 -0.00629 -0.01427 -0.02055 -0.02407 D27 3.13661 -0.00023 -0.00477 -0.00724 -0.01200 3.12461 D28 -3.13164 -0.00041 -0.00169 -0.01621 -0.01790 3.13364 D29 0.00849 -0.00028 -0.00016 -0.00918 -0.00935 -0.00086 Item Value Threshold Converged? Maximum Force 0.007032 0.000450 NO RMS Force 0.001920 0.000300 NO Maximum Displacement 0.388293 0.001800 NO RMS Displacement 0.098201 0.001200 NO Predicted change in Energy=-7.343600D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.215972 -0.038381 -0.018508 2 1 0 -2.127296 -1.106422 -0.194181 3 1 0 -1.842541 0.469638 -0.899510 4 6 0 -1.337931 0.349121 1.203464 5 1 0 -0.293909 0.217635 0.935032 6 1 0 -1.493396 1.398663 1.424860 7 6 0 -3.656328 0.334213 0.217532 8 1 0 -4.155815 -0.198184 1.005704 9 6 0 -1.649563 -0.505391 2.405844 10 1 0 -1.402242 -1.549822 2.303153 11 6 0 -2.199527 -0.073756 3.523219 12 1 0 -2.455203 0.959672 3.670282 13 1 0 -2.412709 -0.733436 4.343091 14 6 0 -4.292230 1.277205 -0.450193 15 1 0 -5.313065 1.536428 -0.241082 16 1 0 -3.820255 1.828854 -1.243904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086019 0.000000 3 H 1.083374 1.750011 0.000000 4 C 1.553810 2.166820 2.166022 0.000000 5 H 2.160812 2.527757 2.413982 1.085968 0.000000 6 H 2.161139 3.049356 2.527387 1.083847 1.753147 7 C 1.506375 2.140765 2.134466 2.519375 3.440096 8 H 2.199440 2.525769 3.070353 2.877346 3.884870 9 C 2.533062 2.711014 3.451563 1.507655 2.126935 10 H 2.887338 2.637988 3.811710 2.195322 2.494807 11 C 3.541941 3.858843 4.470262 2.510465 3.227227 12 H 3.828905 4.394353 4.636646 2.776016 3.564183 13 H 4.421012 4.561514 5.409005 3.490606 4.124162 14 C 2.495589 3.230195 2.618210 3.510527 4.362122 15 H 3.481601 4.139563 3.690001 4.392960 5.321126 16 H 2.749888 3.547376 2.424341 3.786971 4.447348 6 7 8 9 10 6 H 0.000000 7 C 2.696103 0.000000 8 H 3.132745 1.074314 0.000000 9 C 2.147590 3.085572 2.887225 0.000000 10 H 3.077868 3.602820 3.330535 1.078216 0.000000 11 C 2.658900 3.635419 3.190677 1.318065 2.074366 12 H 2.481876 3.708825 3.366406 2.096252 3.045543 13 H 3.729216 4.439223 3.803033 2.094593 2.418445 14 C 3.371060 1.318886 2.077262 4.279987 4.891321 15 H 4.169438 2.097719 2.429524 4.959486 5.593980 16 H 3.566741 2.096812 3.046675 4.845748 5.462953 11 12 13 14 15 11 C 0.000000 12 H 1.074696 0.000000 13 H 1.073692 1.822386 0.000000 14 C 4.689616 4.522589 5.527281 0.000000 15 H 5.143615 4.878401 5.880390 1.073791 0.000000 16 H 5.382578 5.173787 6.305634 1.075665 1.821990 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.696395 0.979989 0.288706 2 1 0 0.492724 1.369771 1.281694 3 1 0 1.370336 1.671955 -0.201890 4 6 0 -0.633731 0.910691 -0.511475 5 1 0 -0.978773 1.923419 -0.697631 6 1 0 -0.438891 0.445512 -1.470834 7 6 0 1.336065 -0.380573 0.382834 8 1 0 0.794549 -1.115723 0.948931 9 6 0 -1.699043 0.157617 0.244180 10 1 0 -2.035611 0.627995 1.154134 11 6 0 -2.210824 -1.002228 -0.116563 12 1 0 -1.909347 -1.502106 -1.018896 13 1 0 -2.958676 -1.500444 0.471069 14 6 0 2.468410 -0.704847 -0.210547 15 1 0 2.886285 -1.691778 -0.144406 16 1 0 3.033774 0.007502 -0.784986 --------------------------------------------------------------------- Rotational constants (GHZ): 6.7338095 2.0007922 1.7072934 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.3341678662 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) = -231.692419146 A.U. after 12 cycles Convg = 0.9283D-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 0.000673394 0.000084534 0.000995360 2 1 -0.000097809 -0.000378716 0.000225572 3 1 -0.000144181 0.000588669 -0.000521808 4 6 0.001462804 0.000035976 -0.000595730 5 1 0.000545745 -0.000153246 -0.000140251 6 1 -0.000184289 -0.000589516 0.000896417 7 6 -0.002596694 0.003330285 -0.003336170 8 1 -0.000092705 0.000154534 0.000304923 9 6 -0.001410691 -0.000000076 0.002540186 10 1 -0.000523286 0.000638411 -0.000002213 11 6 0.001136119 -0.000221332 -0.000854203 12 1 -0.000088559 -0.000083754 -0.000865256 13 1 0.000434052 -0.000314309 -0.000271831 14 6 0.000470449 -0.002140833 0.000410409 15 1 0.000194517 -0.000609204 0.000576404 16 1 0.000221135 -0.000341422 0.000638190 ------------------------------------------------------------------- Cartesian Forces: Max 0.003336170 RMS 0.001060767 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003460305 RMS 0.000848209 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 6 DE= -8.14D-04 DEPred=-7.34D-04 R= 1.11D+00 SS= 1.41D+00 RLast= 4.11D-01 DXNew= 4.0363D+00 1.2337D+00 Trust test= 1.11D+00 RLast= 4.11D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00158 0.00252 0.00297 0.01269 0.01395 Eigenvalues --- 0.02681 0.02703 0.02763 0.03046 0.04092 Eigenvalues --- 0.04323 0.05350 0.05460 0.08923 0.09176 Eigenvalues --- 0.12322 0.12892 0.14756 0.15982 0.16000 Eigenvalues --- 0.16003 0.16131 0.16408 0.20896 0.22038 Eigenvalues --- 0.22186 0.22725 0.27700 0.29059 0.29343 Eigenvalues --- 0.36851 0.37186 0.37229 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37232 0.37354 0.37462 Eigenvalues --- 0.53843 0.54184 RFO step: Lambda=-2.78385432D-04 EMin= 1.58447662D-03 Quartic linear search produced a step of 0.40476. Iteration 1 RMS(Cart)= 0.06534646 RMS(Int)= 0.00163849 Iteration 2 RMS(Cart)= 0.00239506 RMS(Int)= 0.00001598 Iteration 3 RMS(Cart)= 0.00000219 RMS(Int)= 0.00001584 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001584 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05228 0.00033 0.00020 0.00053 0.00073 2.05301 R2 2.04728 0.00065 -0.00110 0.00217 0.00106 2.04834 R3 2.93628 0.00116 0.00777 -0.00244 0.00533 2.94161 R4 2.84664 0.00160 0.00205 0.00279 0.00484 2.85148 R5 2.05218 0.00058 -0.00163 0.00223 0.00060 2.05278 R6 2.04817 -0.00036 -0.00182 0.00010 -0.00172 2.04645 R7 2.84906 0.00052 0.00493 -0.00226 0.00268 2.85173 R8 2.03016 0.00019 -0.00165 0.00200 0.00034 2.03050 R9 2.49233 -0.00346 -0.00028 -0.00475 -0.00503 2.48730 R10 2.03753 -0.00074 -0.00157 -0.00106 -0.00263 2.03490 R11 2.49078 -0.00251 -0.00056 -0.00211 -0.00267 2.48812 R12 2.03088 -0.00018 -0.00078 0.00010 -0.00068 2.03020 R13 2.02898 -0.00010 -0.00019 -0.00033 -0.00052 2.02846 R14 2.02917 -0.00022 -0.00029 -0.00053 -0.00082 2.02835 R15 2.03271 -0.00055 -0.00157 -0.00047 -0.00204 2.03067 A1 1.87703 0.00058 0.00354 -0.00016 0.00337 1.88041 A2 1.90322 -0.00122 -0.00203 -0.00663 -0.00863 1.89459 A3 1.92482 -0.00094 0.00129 -0.00863 -0.00731 1.91750 A4 1.90478 -0.00037 0.00219 -0.00035 0.00182 1.90660 A5 1.91880 -0.00113 -0.00692 0.00363 -0.00334 1.91547 A6 1.93415 0.00301 0.00201 0.01175 0.01376 1.94791 A7 1.89513 -0.00038 -0.00115 0.00012 -0.00104 1.89408 A8 1.89767 0.00055 0.00084 0.00406 0.00489 1.90256 A9 1.94878 0.00065 0.00130 -0.00117 0.00012 1.94890 A10 1.88140 0.00021 0.00252 0.00165 0.00417 1.88557 A11 1.90416 0.00004 -0.00224 0.00505 0.00282 1.90698 A12 1.93509 -0.00106 -0.00120 -0.00946 -0.01066 1.92443 A13 2.02299 -0.00069 -0.00023 -0.00407 -0.00434 2.01865 A14 2.16342 0.00159 0.00055 0.00693 0.00744 2.17086 A15 2.09623 -0.00090 0.00005 -0.00294 -0.00292 2.09331 A16 2.01048 0.00033 0.00566 -0.00211 0.00353 2.01401 A17 2.18551 -0.00051 -0.00435 -0.00047 -0.00484 2.18067 A18 2.08709 0.00019 -0.00132 0.00274 0.00140 2.08850 A19 2.12960 -0.00064 -0.00436 -0.00099 -0.00536 2.12424 A20 2.12819 -0.00023 -0.00216 -0.00034 -0.00251 2.12568 A21 2.02537 0.00087 0.00651 0.00138 0.00789 2.03326 A22 2.13221 -0.00082 -0.00264 -0.00414 -0.00682 2.12539 A23 2.12786 -0.00005 -0.00354 0.00235 -0.00122 2.12664 A24 2.02309 0.00087 0.00618 0.00192 0.00806 2.03115 D1 1.17970 -0.00014 0.00964 -0.02610 -0.01645 1.16324 D2 -3.06093 0.00019 0.01246 -0.02183 -0.00936 -3.07029 D3 -0.92041 -0.00034 0.01237 -0.03172 -0.01935 -0.93976 D4 -0.86614 0.00007 0.00530 -0.02194 -0.01664 -0.88278 D5 1.17642 0.00040 0.00812 -0.01768 -0.00954 1.16688 D6 -2.96624 -0.00013 0.00803 -0.02757 -0.01953 -2.98577 D7 -2.98158 -0.00020 0.01119 -0.03371 -0.02254 -3.00412 D8 -0.93902 0.00014 0.01402 -0.02945 -0.01545 -0.95447 D9 1.20150 -0.00040 0.01392 -0.03934 -0.02544 1.17606 D10 0.96243 0.00029 0.06044 0.05237 0.11280 1.07523 D11 -2.21458 0.00048 0.06972 0.04951 0.11923 -2.09535 D12 3.02930 -0.00028 0.06133 0.04913 0.11046 3.13976 D13 -0.14771 -0.00009 0.07061 0.04627 0.11689 -0.03082 D14 -1.14674 0.00047 0.06082 0.05869 0.11952 -1.02722 D15 1.95944 0.00065 0.07011 0.05584 0.12594 2.08538 D16 1.14948 -0.00022 -0.00196 -0.02515 -0.02711 1.12237 D17 -1.97662 -0.00036 -0.00088 -0.03713 -0.03802 -2.01463 D18 -0.94532 -0.00018 0.00014 -0.02788 -0.02774 -0.97307 D19 2.21176 -0.00031 0.00122 -0.03987 -0.03866 2.17311 D20 -3.01472 0.00018 -0.00083 -0.02736 -0.02819 -3.04291 D21 0.14237 0.00005 0.00024 -0.03935 -0.03910 0.10327 D22 -3.11388 -0.00008 -0.01257 0.00788 -0.00470 -3.11858 D23 0.03601 -0.00032 -0.00517 -0.01173 -0.01690 0.01910 D24 -0.00912 0.00012 -0.00293 0.00490 0.00197 -0.00715 D25 3.14077 -0.00012 0.00447 -0.01471 -0.01024 3.13054 D26 -0.02407 0.00043 -0.00832 0.02845 0.02013 -0.00394 D27 3.12461 0.00027 -0.00486 0.01870 0.01385 3.13845 D28 3.13364 0.00029 -0.00724 0.01602 0.00877 -3.14077 D29 -0.00086 0.00014 -0.00378 0.00627 0.00249 0.00162 Item Value Threshold Converged? Maximum Force 0.003460 0.000450 NO RMS Force 0.000848 0.000300 NO Maximum Displacement 0.194404 0.001800 NO RMS Displacement 0.065086 0.001200 NO Predicted change in Energy=-2.235465D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.209836 0.006364 -0.011443 2 1 0 -2.129005 -1.058049 -0.213355 3 1 0 -1.830701 0.536534 -0.877524 4 6 0 -1.325958 0.344538 1.224478 5 1 0 -0.284504 0.191545 0.956184 6 1 0 -1.457194 1.389493 1.476664 7 6 0 -3.654284 0.375991 0.220599 8 1 0 -4.127299 -0.099861 1.059861 9 6 0 -1.667954 -0.525850 2.408862 10 1 0 -1.475479 -1.577466 2.280003 11 6 0 -2.173092 -0.090191 3.544034 12 1 0 -2.378738 0.951498 3.707718 13 1 0 -2.400363 -0.756326 4.354487 14 6 0 -4.325769 1.243081 -0.507211 15 1 0 -5.347766 1.490471 -0.291775 16 1 0 -3.880040 1.744267 -1.346779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086405 0.000000 3 H 1.083937 1.752940 0.000000 4 C 1.556632 2.163215 2.170263 0.000000 5 H 2.162752 2.516245 2.423268 1.086285 0.000000 6 H 2.166559 3.049254 2.531649 1.082936 1.755329 7 C 1.508939 2.138051 2.134738 2.535718 3.454059 8 H 2.199009 2.555853 3.071290 2.841143 3.855222 9 C 2.536684 2.715111 3.457670 1.509073 2.130461 10 H 2.880715 2.629396 3.816432 2.197859 2.510043 11 C 3.556977 3.880292 4.478860 2.507381 3.216070 12 H 3.841089 4.413101 4.636484 2.764638 3.540379 13 H 4.436140 4.585832 5.419404 3.487578 4.113852 14 C 2.500486 3.194891 2.619486 3.578407 4.424825 15 H 3.482494 4.106279 3.690914 4.448272 5.374126 16 H 2.755541 3.493386 2.424585 3.885092 4.543398 6 7 8 9 10 6 H 0.000000 7 C 2.726186 0.000000 8 H 3.085670 1.074495 0.000000 9 C 2.140549 3.089873 2.837189 0.000000 10 H 3.073846 3.578314 3.271728 1.076822 0.000000 11 C 2.641211 3.668307 3.160717 1.316654 2.072781 12 H 2.453301 3.757423 3.342748 2.091602 3.041365 13 H 3.711600 4.465813 3.777275 2.091650 2.415195 14 C 3.490834 1.316224 2.073307 4.323954 4.883462 15 H 4.274825 2.091046 2.417772 4.989991 5.569639 16 H 3.737362 2.092801 3.042016 4.914427 5.474428 11 12 13 14 15 11 C 0.000000 12 H 1.074337 0.000000 13 H 1.073416 1.826318 0.000000 14 C 4.777470 4.652051 5.598296 0.000000 15 H 5.224029 5.010146 5.943318 1.073356 0.000000 16 H 5.495358 5.332010 6.398971 1.074586 1.825285 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.700206 0.965651 0.267631 2 1 0 0.525808 1.337650 1.273354 3 1 0 1.363986 1.662109 -0.231632 4 6 0 -0.660360 0.922765 -0.487434 5 1 0 -1.010643 1.941703 -0.625573 6 1 0 -0.506969 0.485372 -1.466162 7 6 0 1.344466 -0.397426 0.329652 8 1 0 0.765244 -1.164424 0.810021 9 6 0 -1.698030 0.139145 0.278388 10 1 0 -1.984885 0.557844 1.228099 11 6 0 -2.247036 -0.985617 -0.130366 12 1 0 -1.984727 -1.432716 -1.071373 13 1 0 -2.980278 -1.503579 0.458102 14 6 0 2.520823 -0.687619 -0.184565 15 1 0 2.930866 -1.678288 -0.134247 16 1 0 3.121185 0.052934 -0.680429 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9065760 1.9550593 1.6733012 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.8664383136 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) = -231.692632664 A.U. after 11 cycles Convg = 0.4148D-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 0.000425276 0.000249465 0.001444740 2 1 0.000000373 -0.000330879 -0.000344843 3 1 0.000080353 -0.000105535 -0.000304780 4 6 -0.001695451 -0.000656792 -0.001082523 5 1 0.000083353 -0.000020816 0.000026615 6 1 0.000181095 0.000443767 0.000112525 7 6 0.000790618 0.000757476 0.000039503 8 1 -0.000115923 -0.000409534 0.000072294 9 6 0.000601458 0.000404399 0.000527928 10 1 -0.000052908 -0.000262854 -0.000167724 11 6 0.000010904 -0.000296918 -0.000393435 12 1 0.000078118 0.000052683 0.000263030 13 1 -0.000097819 0.000134477 0.000102574 14 6 0.000087364 0.000039295 0.000219983 15 1 -0.000177371 -0.000147326 -0.000295068 16 1 -0.000199439 0.000149091 -0.000220821 ------------------------------------------------------------------- Cartesian Forces: Max 0.001695451 RMS 0.000464493 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001035084 RMS 0.000250255 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 6 7 DE= -2.14D-04 DEPred=-2.24D-04 R= 9.55D-01 SS= 1.41D+00 RLast= 3.08D-01 DXNew= 4.0363D+00 9.2290D-01 Trust test= 9.55D-01 RLast= 3.08D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00160 0.00258 0.00273 0.01280 0.01379 Eigenvalues --- 0.02665 0.02683 0.02780 0.03181 0.04083 Eigenvalues --- 0.04469 0.05382 0.05490 0.08997 0.09114 Eigenvalues --- 0.12351 0.12948 0.15141 0.15987 0.15995 Eigenvalues --- 0.16000 0.16114 0.16392 0.20493 0.21534 Eigenvalues --- 0.22192 0.22604 0.27681 0.29096 0.30141 Eigenvalues --- 0.36945 0.37083 0.37226 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.37248 0.37382 0.37531 Eigenvalues --- 0.54063 0.54442 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-1.23760865D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.00716 -0.00716 Iteration 1 RMS(Cart)= 0.02635648 RMS(Int)= 0.00024428 Iteration 2 RMS(Cart)= 0.00034595 RMS(Int)= 0.00001237 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00001237 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05301 0.00039 0.00001 0.00084 0.00085 2.05386 R2 2.04834 0.00022 0.00001 0.00062 0.00063 2.04897 R3 2.94161 -0.00104 0.00004 -0.00411 -0.00407 2.93754 R4 2.85148 -0.00030 0.00003 -0.00046 -0.00043 2.85105 R5 2.05278 0.00008 0.00000 0.00023 0.00024 2.05302 R6 2.04645 0.00043 -0.00001 0.00095 0.00093 2.04739 R7 2.85173 0.00012 0.00002 0.00031 0.00033 2.85206 R8 2.03050 0.00029 0.00000 0.00098 0.00098 2.03148 R9 2.48730 0.00034 -0.00004 0.00060 0.00057 2.48787 R10 2.03490 0.00027 -0.00002 0.00049 0.00047 2.03537 R11 2.48812 -0.00006 -0.00002 0.00024 0.00022 2.48833 R12 2.03020 0.00008 0.00000 0.00012 0.00011 2.03031 R13 2.02846 0.00001 0.00000 -0.00005 -0.00005 2.02841 R14 2.02835 0.00008 -0.00001 0.00008 0.00007 2.02842 R15 2.03067 0.00016 -0.00001 0.00030 0.00029 2.03096 A1 1.88041 -0.00012 0.00002 -0.00224 -0.00221 1.87819 A2 1.89459 0.00007 -0.00006 0.00068 0.00062 1.89521 A3 1.91750 -0.00011 -0.00005 -0.00145 -0.00151 1.91600 A4 1.90660 -0.00001 0.00001 0.00036 0.00037 1.90697 A5 1.91547 -0.00011 -0.00002 -0.00006 -0.00008 1.91538 A6 1.94791 0.00028 0.00010 0.00255 0.00265 1.95055 A7 1.89408 -0.00030 -0.00001 -0.00288 -0.00288 1.89120 A8 1.90256 0.00002 0.00004 0.00330 0.00333 1.90588 A9 1.94890 0.00070 0.00000 0.00293 0.00293 1.95183 A10 1.88557 0.00002 0.00003 -0.00115 -0.00112 1.88445 A11 1.90698 -0.00031 0.00002 -0.00287 -0.00285 1.90413 A12 1.92443 -0.00015 -0.00008 0.00049 0.00040 1.92484 A13 2.01865 -0.00031 -0.00003 -0.00120 -0.00128 2.01737 A14 2.17086 0.00038 0.00005 0.00190 0.00190 2.17276 A15 2.09331 -0.00007 -0.00002 -0.00022 -0.00029 2.09302 A16 2.01401 -0.00021 0.00003 -0.00081 -0.00079 2.01321 A17 2.18067 0.00023 -0.00003 0.00030 0.00026 2.18093 A18 2.08850 -0.00002 0.00001 0.00049 0.00050 2.08900 A19 2.12424 0.00015 -0.00004 0.00048 0.00044 2.12469 A20 2.12568 0.00012 -0.00002 0.00044 0.00042 2.12610 A21 2.03326 -0.00027 0.00006 -0.00092 -0.00087 2.03239 A22 2.12539 0.00000 -0.00005 -0.00080 -0.00087 2.12453 A23 2.12664 0.00029 -0.00001 0.00172 0.00170 2.12834 A24 2.03115 -0.00028 0.00006 -0.00089 -0.00084 2.03031 D1 1.16324 -0.00004 -0.00012 0.00523 0.00512 1.16836 D2 -3.07029 -0.00018 -0.00007 0.00407 0.00400 -3.06629 D3 -0.93976 0.00011 -0.00014 0.00887 0.00874 -0.93102 D4 -0.88278 0.00008 -0.00012 0.00733 0.00721 -0.87557 D5 1.16688 -0.00006 -0.00007 0.00616 0.00609 1.17297 D6 -2.98577 0.00023 -0.00014 0.01097 0.01083 -2.97494 D7 -3.00412 0.00005 -0.00016 0.00549 0.00532 -2.99880 D8 -0.95447 -0.00009 -0.00011 0.00432 0.00421 -0.95026 D9 1.17606 0.00020 -0.00018 0.00912 0.00895 1.18501 D10 1.07523 0.00001 0.00081 0.00950 0.01031 1.08555 D11 -2.09535 0.00032 0.00085 0.02917 0.03003 -2.06533 D12 3.13976 -0.00027 0.00079 0.00586 0.00665 -3.13677 D13 -0.03082 0.00004 0.00084 0.02553 0.02637 -0.00446 D14 -1.02722 -0.00018 0.00086 0.00796 0.00882 -1.01839 D15 2.08538 0.00013 0.00090 0.02764 0.02854 2.11392 D16 1.12237 -0.00030 -0.00019 -0.03650 -0.03670 1.08568 D17 -2.01463 -0.00023 -0.00027 -0.03095 -0.03122 -2.04586 D18 -0.97307 -0.00016 -0.00020 -0.03287 -0.03307 -1.00613 D19 2.17311 -0.00009 -0.00028 -0.02732 -0.02759 2.14552 D20 -3.04291 0.00009 -0.00020 -0.03000 -0.03020 -3.07311 D21 0.10327 0.00017 -0.00028 -0.02445 -0.02473 0.07854 D22 -3.11858 -0.00046 -0.00003 -0.01948 -0.01951 -3.13809 D23 0.01910 -0.00009 -0.00012 -0.00946 -0.00958 0.00952 D24 -0.00715 -0.00013 0.00001 0.00097 0.00099 -0.00616 D25 3.13054 0.00023 -0.00007 0.01099 0.01092 3.14146 D26 -0.00394 -0.00019 0.00014 -0.00607 -0.00593 -0.00987 D27 3.13845 -0.00007 0.00010 -0.00278 -0.00269 3.13577 D28 -3.14077 -0.00011 0.00006 -0.00029 -0.00023 -3.14100 D29 0.00162 0.00001 0.00002 0.00299 0.00301 0.00464 Item Value Threshold Converged? Maximum Force 0.001035 0.000450 NO RMS Force 0.000250 0.000300 YES Maximum Displacement 0.099476 0.001800 NO RMS Displacement 0.026305 0.001200 NO Predicted change in Energy=-3.078093D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.212184 0.017063 -0.006074 2 1 0 -2.134953 -1.047551 -0.210731 3 1 0 -1.825980 0.546115 -0.870130 4 6 0 -1.333825 0.348447 1.232909 5 1 0 -0.292172 0.196179 0.964467 6 1 0 -1.463012 1.392408 1.492287 7 6 0 -3.656863 0.390663 0.216500 8 1 0 -4.133798 -0.079645 1.057331 9 6 0 -1.673212 -0.529662 2.412554 10 1 0 -1.509371 -1.583908 2.264888 11 6 0 -2.149620 -0.098341 3.561848 12 1 0 -2.326097 0.945624 3.744388 13 1 0 -2.378862 -0.769910 4.367208 14 6 0 -4.331620 1.237883 -0.531938 15 1 0 -5.359208 1.474177 -0.330933 16 1 0 -3.887203 1.726494 -1.379769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086854 0.000000 3 H 1.084270 1.752153 0.000000 4 C 1.554480 2.162108 2.168885 0.000000 5 H 2.158814 2.514716 2.416768 1.086410 0.000000 6 H 2.167468 3.050439 2.535542 1.083431 1.755114 7 C 1.508713 2.137100 2.134728 2.536016 3.452307 8 H 2.198359 2.557382 3.071271 2.837946 3.852634 9 C 2.537550 2.713492 3.457839 1.509246 2.128632 10 H 2.866064 2.609161 3.803363 2.197679 2.518209 11 C 3.570336 3.890188 4.490267 2.507807 3.206750 12 H 3.865380 4.433085 4.658701 2.765637 3.525121 13 H 4.446650 4.592831 5.428380 3.488073 4.106854 14 C 2.501788 3.186178 2.621288 3.590620 4.431875 15 H 3.483170 4.095043 3.692659 4.462799 5.383882 16 H 2.759508 3.483153 2.429335 3.904464 4.556485 6 7 8 9 10 6 H 0.000000 7 C 2.728389 0.000000 8 H 3.080458 1.075013 0.000000 9 C 2.141362 3.099117 2.844930 0.000000 10 H 3.075308 3.564624 3.257087 1.077071 0.000000 11 C 2.641372 3.701657 3.195296 1.316768 2.073387 12 H 2.452853 3.811156 3.396944 2.092011 3.042119 13 H 3.712085 4.495397 3.809403 2.091968 2.416269 14 C 3.514296 1.316525 2.073835 4.342970 4.873379 15 H 4.302459 2.090852 2.417285 5.012849 5.559803 16 H 3.773197 2.094176 3.043420 4.936974 5.467757 11 12 13 14 15 11 C 0.000000 12 H 1.074396 0.000000 13 H 1.073388 1.825854 0.000000 14 C 4.827598 4.732283 5.643237 0.000000 15 H 5.284696 5.107579 5.999243 1.073394 0.000000 16 H 5.546963 5.413298 6.444755 1.074739 1.824971 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.702619 0.956456 0.263394 2 1 0 0.534575 1.321564 1.273201 3 1 0 1.361562 1.659224 -0.234154 4 6 0 -0.660817 0.915887 -0.482127 5 1 0 -1.008938 1.936469 -0.614458 6 1 0 -0.517062 0.481736 -1.464302 7 6 0 1.353056 -0.403905 0.314014 8 1 0 0.775199 -1.177523 0.786508 9 6 0 -1.698540 0.136095 0.287860 10 1 0 -1.953954 0.537614 1.254104 11 6 0 -2.277795 -0.968961 -0.133084 12 1 0 -2.047381 -1.398410 -1.090586 13 1 0 -3.007570 -1.486611 0.459898 14 6 0 2.540976 -0.681145 -0.181185 15 1 0 2.960529 -1.667445 -0.123204 16 1 0 3.146046 0.066825 -0.660243 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0205775 1.9269740 1.6577551 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6199375279 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) = -231.692655531 A.U. after 10 cycles Convg = 0.8442D-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 0.000165239 0.000658622 0.000899973 2 1 -0.000081279 -0.000135784 -0.000142786 3 1 -0.000024105 -0.000076944 -0.000101485 4 6 -0.000270692 -0.000515958 -0.000464709 5 1 0.000246515 0.000113847 0.000084188 6 1 0.000092696 0.000101622 -0.000030701 7 6 -0.000064712 -0.000353378 -0.000707303 8 1 0.000094028 0.000159425 0.000185749 9 6 -0.000563719 0.000413822 0.000202378 10 1 0.000131776 -0.000088415 -0.000005217 11 6 0.000321824 -0.000263235 -0.000376211 12 1 -0.000107661 -0.000001430 0.000093855 13 1 0.000005676 0.000067978 0.000106200 14 6 0.000081302 -0.000470055 0.000185756 15 1 -0.000007689 0.000236825 0.000020440 16 1 -0.000019197 0.000153058 0.000049871 ------------------------------------------------------------------- Cartesian Forces: Max 0.000899973 RMS 0.000286441 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000428768 RMS 0.000121427 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 DE= -2.29D-05 DEPred=-3.08D-05 R= 7.43D-01 SS= 1.41D+00 RLast= 9.76D-02 DXNew= 4.0363D+00 2.9270D-01 Trust test= 7.43D-01 RLast= 9.76D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00155 0.00251 0.00277 0.01276 0.01677 Eigenvalues --- 0.02670 0.02683 0.02774 0.03438 0.04080 Eigenvalues --- 0.04775 0.05346 0.05381 0.08828 0.09133 Eigenvalues --- 0.12591 0.12976 0.15171 0.15949 0.15990 Eigenvalues --- 0.16002 0.16111 0.16325 0.19646 0.21270 Eigenvalues --- 0.22175 0.22752 0.27591 0.29083 0.29947 Eigenvalues --- 0.36583 0.37078 0.37229 0.37230 0.37230 Eigenvalues --- 0.37231 0.37244 0.37263 0.37366 0.37517 Eigenvalues --- 0.53948 0.54381 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-2.91517104D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.79626 0.22574 -0.02200 Iteration 1 RMS(Cart)= 0.00178562 RMS(Int)= 0.00000421 Iteration 2 RMS(Cart)= 0.00000542 RMS(Int)= 0.00000103 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000103 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05386 0.00015 -0.00016 0.00066 0.00051 2.05437 R2 2.04897 0.00003 -0.00010 0.00028 0.00018 2.04915 R3 2.93754 -0.00043 0.00095 -0.00230 -0.00136 2.93618 R4 2.85105 -0.00019 0.00019 -0.00084 -0.00064 2.85041 R5 2.05302 0.00020 -0.00003 0.00051 0.00048 2.05350 R6 2.04739 0.00008 -0.00023 0.00057 0.00034 2.04773 R7 2.85206 -0.00001 -0.00001 0.00004 0.00003 2.85210 R8 2.03148 0.00003 -0.00019 0.00032 0.00012 2.03160 R9 2.48787 -0.00023 -0.00023 -0.00016 -0.00039 2.48748 R10 2.03537 0.00011 -0.00015 0.00049 0.00034 2.03571 R11 2.48833 -0.00030 -0.00010 -0.00053 -0.00063 2.48770 R12 2.03031 0.00003 -0.00004 0.00014 0.00010 2.03042 R13 2.02841 0.00004 0.00000 0.00010 0.00010 2.02851 R14 2.02842 0.00006 -0.00003 0.00021 0.00018 2.02860 R15 2.03096 0.00002 -0.00010 0.00020 0.00010 2.03106 A1 1.87819 -0.00006 0.00053 -0.00173 -0.00121 1.87699 A2 1.89521 0.00008 -0.00032 0.00096 0.00065 1.89586 A3 1.91600 -0.00012 0.00015 -0.00108 -0.00093 1.91506 A4 1.90697 0.00005 -0.00004 0.00084 0.00080 1.90778 A5 1.91538 -0.00001 -0.00006 -0.00013 -0.00019 1.91520 A6 1.95055 0.00005 -0.00024 0.00105 0.00081 1.95136 A7 1.89120 0.00017 0.00056 0.00052 0.00108 1.89228 A8 1.90588 -0.00003 -0.00057 0.00041 -0.00016 1.90572 A9 1.95183 -0.00007 -0.00059 0.00137 0.00078 1.95261 A10 1.88445 -0.00010 0.00032 -0.00179 -0.00147 1.88297 A11 1.90413 -0.00002 0.00064 -0.00113 -0.00049 1.90364 A12 1.92484 0.00004 -0.00032 0.00051 0.00020 1.92503 A13 2.01737 -0.00012 0.00017 -0.00094 -0.00077 2.01660 A14 2.17276 0.00015 -0.00022 0.00109 0.00087 2.17363 A15 2.09302 -0.00003 0.00000 -0.00019 -0.00019 2.09282 A16 2.01321 -0.00015 0.00024 -0.00100 -0.00076 2.01245 A17 2.18093 0.00023 -0.00016 0.00133 0.00116 2.18210 A18 2.08900 -0.00008 -0.00007 -0.00030 -0.00037 2.08863 A19 2.12469 0.00009 -0.00021 0.00080 0.00059 2.12528 A20 2.12610 0.00007 -0.00014 0.00062 0.00048 2.12658 A21 2.03239 -0.00016 0.00035 -0.00142 -0.00107 2.03132 A22 2.12453 0.00012 0.00003 0.00068 0.00071 2.12524 A23 2.12834 0.00002 -0.00037 0.00072 0.00035 2.12868 A24 2.03031 -0.00014 0.00035 -0.00139 -0.00104 2.02927 D1 1.16836 0.00004 -0.00140 -0.00006 -0.00146 1.16690 D2 -3.06629 0.00000 -0.00102 -0.00169 -0.00271 -3.06899 D3 -0.93102 -0.00001 -0.00221 0.00016 -0.00205 -0.93307 D4 -0.87557 0.00003 -0.00183 0.00100 -0.00083 -0.87640 D5 1.17297 -0.00001 -0.00145 -0.00063 -0.00207 1.17090 D6 -2.97494 -0.00002 -0.00264 0.00122 -0.00142 -2.97636 D7 -2.99880 -0.00002 -0.00158 -0.00010 -0.00168 -3.00048 D8 -0.95026 -0.00006 -0.00120 -0.00172 -0.00292 -0.95318 D9 1.18501 -0.00007 -0.00238 0.00012 -0.00227 1.18274 D10 1.08555 0.00017 0.00038 0.00665 0.00703 1.09258 D11 -2.06533 -0.00003 -0.00349 0.00229 -0.00121 -2.06654 D12 -3.13677 0.00002 0.00107 0.00382 0.00489 -3.13188 D13 -0.00446 -0.00018 -0.00280 -0.00055 -0.00335 -0.00780 D14 -1.01839 0.00011 0.00083 0.00548 0.00632 -1.01208 D15 2.11392 -0.00009 -0.00304 0.00112 -0.00192 2.11199 D16 1.08568 0.00014 0.00688 -0.00286 0.00402 1.08970 D17 -2.04586 0.00003 0.00553 -0.00688 -0.00135 -2.04721 D18 -1.00613 -0.00002 0.00613 -0.00362 0.00251 -1.00362 D19 2.14552 -0.00013 0.00477 -0.00764 -0.00287 2.14265 D20 -3.07311 0.00008 0.00553 -0.00105 0.00449 -3.06862 D21 0.07854 -0.00002 0.00418 -0.00507 -0.00089 0.07765 D22 -3.13809 0.00027 0.00387 0.00283 0.00670 -3.13140 D23 0.00952 -0.00002 0.00158 0.00053 0.00211 0.01163 D24 -0.00616 0.00006 -0.00016 -0.00172 -0.00188 -0.00804 D25 3.14146 -0.00022 -0.00245 -0.00402 -0.00647 3.13499 D26 -0.00987 0.00011 0.00165 0.00170 0.00335 -0.00651 D27 3.13577 0.00010 0.00085 0.00257 0.00342 3.13919 D28 -3.14100 0.00000 0.00024 -0.00248 -0.00224 3.13995 D29 0.00464 -0.00001 -0.00056 -0.00161 -0.00217 0.00247 Item Value Threshold Converged? Maximum Force 0.000429 0.000450 YES RMS Force 0.000121 0.000300 YES Maximum Displacement 0.004637 0.001800 NO RMS Displacement 0.001784 0.001200 NO Predicted change in Energy=-5.666912D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.211764 0.016960 -0.006812 2 1 0 -2.134062 -1.047593 -0.213028 3 1 0 -1.825712 0.546306 -0.870875 4 6 0 -1.334700 0.347674 1.232367 5 1 0 -0.292323 0.195270 0.965794 6 1 0 -1.462820 1.392163 1.490898 7 6 0 -3.656836 0.388530 0.214299 8 1 0 -4.131801 -0.078899 1.057929 9 6 0 -1.675192 -0.529339 2.412532 10 1 0 -1.508037 -1.583444 2.266283 11 6 0 -2.150369 -0.098239 3.562035 12 1 0 -2.328452 0.945459 3.744851 13 1 0 -2.377371 -0.769342 4.368491 14 6 0 -4.331936 1.236893 -0.532172 15 1 0 -5.358398 1.476192 -0.328479 16 1 0 -3.888210 1.727447 -1.379310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087123 0.000000 3 H 1.084366 1.751673 0.000000 4 C 1.553762 2.162155 2.168911 0.000000 5 H 2.159169 2.515220 2.418235 1.086663 0.000000 6 H 2.166849 3.050630 2.534785 1.083610 1.754523 7 C 1.508372 2.136328 2.134364 2.535832 3.452831 8 H 2.197590 2.558253 3.070703 2.834813 3.850357 9 C 2.537633 2.715275 3.458386 1.509264 2.128482 10 H 2.867662 2.612667 3.805065 2.197327 2.516556 11 C 3.571234 3.892640 4.491273 2.508288 3.206080 12 H 3.866614 4.435635 4.660150 2.767213 3.525870 13 H 4.448480 4.596405 5.430121 3.488576 4.105636 14 C 2.501872 3.186122 2.621600 3.589948 4.432533 15 H 3.483408 4.096237 3.693068 4.460935 5.383402 16 H 2.760432 3.483977 2.430534 3.904490 4.558232 6 7 8 9 10 6 H 0.000000 7 C 2.729595 0.000000 8 H 3.078140 1.075078 0.000000 9 C 2.141654 3.098649 2.841263 0.000000 10 H 3.075305 3.566042 3.256979 1.077249 0.000000 11 C 2.642656 3.703204 3.193273 1.316434 2.073016 12 H 2.455436 3.813079 3.394249 2.092093 3.042136 13 H 3.713361 4.498334 3.809797 2.091992 2.416149 14 C 3.514078 1.316320 2.073592 4.341560 4.874428 15 H 4.300316 2.091155 2.417639 5.010121 5.560525 16 H 3.772668 2.094235 3.043412 4.936456 5.469695 11 12 13 14 15 11 C 0.000000 12 H 1.074449 0.000000 13 H 1.073443 1.825339 0.000000 14 C 4.827457 4.731998 5.644625 0.000000 15 H 5.282649 5.104338 5.999206 1.073489 0.000000 16 H 5.547081 5.413074 6.446224 1.074792 1.824507 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.703085 0.957030 0.262392 2 1 0 0.536408 1.323933 1.272064 3 1 0 1.362467 1.659074 -0.235804 4 6 0 -0.660165 0.915735 -0.481932 5 1 0 -1.009739 1.935989 -0.615037 6 1 0 -0.516450 0.482300 -1.464628 7 6 0 1.353697 -0.402764 0.315794 8 1 0 0.773047 -1.176360 0.785036 9 6 0 -1.697728 0.135428 0.287784 10 1 0 -1.955607 0.539387 1.252553 11 6 0 -2.278428 -0.968625 -0.132756 12 1 0 -2.047842 -1.400040 -1.089392 13 1 0 -3.010270 -1.484524 0.459304 14 6 0 2.540297 -0.682392 -0.180678 15 1 0 2.957450 -1.669993 -0.125834 16 1 0 3.145989 0.063768 -0.661886 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0192881 1.9271175 1.6577206 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6281310176 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) = -231.692660681 A.U. after 8 cycles Convg = 0.9490D-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 0.000117157 0.000050669 0.000117230 2 1 0.000014800 -0.000027015 -0.000018524 3 1 0.000018150 -0.000029894 -0.000004747 4 6 -0.000159919 -0.000082258 -0.000213854 5 1 0.000036466 0.000012983 0.000027719 6 1 0.000000627 0.000002483 0.000009517 7 6 0.000038918 0.000117760 0.000153101 8 1 -0.000027949 -0.000058794 -0.000028069 9 6 0.000068069 0.000013700 -0.000047563 10 1 -0.000059168 -0.000005468 -0.000042239 11 6 0.000028735 0.000025267 0.000039155 12 1 -0.000072506 0.000001583 0.000006566 13 1 0.000002393 0.000009764 0.000010432 14 6 -0.000006781 -0.000033555 0.000020836 15 1 0.000004156 0.000007132 -0.000016258 16 1 -0.000003147 -0.000004357 -0.000013304 ------------------------------------------------------------------- Cartesian Forces: Max 0.000213854 RMS 0.000061222 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000260042 RMS 0.000046808 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= -5.15D-06 DEPred=-5.67D-06 R= 9.09D-01 SS= 1.41D+00 RLast= 1.91D-02 DXNew= 4.0363D+00 5.7433D-02 Trust test= 9.09D-01 RLast= 1.91D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00164 0.00245 0.00285 0.01292 0.01890 Eigenvalues --- 0.02647 0.02683 0.02810 0.03679 0.04072 Eigenvalues --- 0.04594 0.05305 0.05378 0.08752 0.09191 Eigenvalues --- 0.12345 0.12972 0.14692 0.15986 0.15997 Eigenvalues --- 0.16007 0.16111 0.16380 0.20400 0.20886 Eigenvalues --- 0.22450 0.22693 0.27127 0.28417 0.29412 Eigenvalues --- 0.36426 0.37078 0.37225 0.37230 0.37230 Eigenvalues --- 0.37231 0.37236 0.37255 0.37370 0.37506 Eigenvalues --- 0.54196 0.54498 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-3.68549812D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.90883 0.06776 0.01004 0.01337 Iteration 1 RMS(Cart)= 0.00335526 RMS(Int)= 0.00000295 Iteration 2 RMS(Cart)= 0.00000409 RMS(Int)= 0.00000037 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05437 0.00003 -0.00008 0.00021 0.00014 2.05450 R2 2.04915 0.00000 -0.00005 0.00005 0.00001 2.04916 R3 2.93618 -0.00026 0.00015 -0.00114 -0.00099 2.93519 R4 2.85041 0.00002 0.00000 0.00002 0.00002 2.85043 R5 2.05350 0.00003 -0.00006 0.00018 0.00012 2.05362 R6 2.04773 0.00000 -0.00003 0.00008 0.00005 2.04778 R7 2.85210 -0.00005 -0.00005 -0.00003 -0.00007 2.85202 R8 2.03160 0.00002 -0.00004 0.00008 0.00004 2.03164 R9 2.48748 -0.00001 0.00009 -0.00016 -0.00007 2.48741 R10 2.03571 0.00000 -0.00001 0.00005 0.00005 2.03575 R11 2.48770 0.00008 0.00009 -0.00007 0.00002 2.48772 R12 2.03042 0.00001 0.00000 0.00005 0.00005 2.03047 R13 2.02851 0.00000 0.00000 0.00002 0.00002 2.02853 R14 2.02860 -0.00001 -0.00001 0.00002 0.00001 2.02861 R15 2.03106 0.00001 0.00001 0.00002 0.00003 2.03109 A1 1.87699 -0.00003 0.00012 -0.00039 -0.00027 1.87672 A2 1.89586 0.00005 0.00004 0.00018 0.00022 1.89608 A3 1.91506 0.00004 0.00022 -0.00020 0.00002 1.91508 A4 1.90778 0.00004 -0.00011 0.00038 0.00027 1.90805 A5 1.91520 0.00007 0.00006 0.00029 0.00036 1.91555 A6 1.95136 -0.00016 -0.00032 -0.00027 -0.00059 1.95077 A7 1.89228 0.00006 -0.00002 0.00072 0.00071 1.89299 A8 1.90572 0.00002 -0.00013 -0.00001 -0.00013 1.90559 A9 1.95261 -0.00008 -0.00014 -0.00006 -0.00021 1.95240 A10 1.88297 -0.00002 0.00010 -0.00036 -0.00026 1.88272 A11 1.90364 0.00002 0.00007 0.00004 0.00011 1.90375 A12 1.92503 0.00001 0.00011 -0.00032 -0.00021 1.92483 A13 2.01660 0.00001 0.00016 -0.00018 -0.00002 2.01658 A14 2.17363 -0.00001 -0.00022 0.00026 0.00004 2.17367 A15 2.09282 0.00001 0.00006 -0.00006 0.00000 2.09283 A16 2.01245 -0.00002 0.00004 -0.00024 -0.00020 2.01225 A17 2.18210 0.00001 -0.00005 0.00024 0.00019 2.18229 A18 2.08863 0.00001 0.00000 0.00000 0.00001 2.08863 A19 2.12528 0.00003 0.00001 0.00025 0.00025 2.12553 A20 2.12658 0.00000 -0.00002 0.00007 0.00005 2.12663 A21 2.03132 -0.00003 0.00001 -0.00031 -0.00030 2.03102 A22 2.12524 0.00002 0.00005 0.00019 0.00023 2.12547 A23 2.12868 -0.00001 -0.00005 0.00004 -0.00002 2.12867 A24 2.02927 -0.00001 0.00001 -0.00023 -0.00022 2.02905 D1 1.16690 0.00000 0.00023 -0.00270 -0.00247 1.16443 D2 -3.06899 0.00002 0.00028 -0.00273 -0.00245 -3.07144 D3 -0.93307 -0.00001 0.00024 -0.00319 -0.00294 -0.93601 D4 -0.87640 -0.00001 0.00013 -0.00255 -0.00242 -0.87882 D5 1.17090 0.00001 0.00017 -0.00258 -0.00240 1.16849 D6 -2.97636 -0.00002 0.00014 -0.00303 -0.00290 -2.97926 D7 -3.00048 -0.00002 0.00033 -0.00300 -0.00267 -3.00315 D8 -0.95318 0.00000 0.00037 -0.00303 -0.00266 -0.95584 D9 1.18274 -0.00003 0.00034 -0.00349 -0.00315 1.17960 D10 1.09258 -0.00004 -0.00239 -0.00133 -0.00372 1.08886 D11 -2.06654 0.00000 -0.00219 0.00021 -0.00198 -2.06851 D12 -3.13188 -0.00001 -0.00208 -0.00174 -0.00382 -3.13570 D13 -0.00780 0.00002 -0.00187 -0.00021 -0.00208 -0.00989 D14 -1.01208 -0.00002 -0.00238 -0.00124 -0.00362 -1.01570 D15 2.11199 0.00001 -0.00218 0.00029 -0.00188 2.11011 D16 1.08970 0.00001 0.00085 -0.00027 0.00058 1.09028 D17 -2.04721 0.00004 0.00136 0.00059 0.00195 -2.04526 D18 -1.00362 -0.00003 0.00092 -0.00116 -0.00024 -1.00387 D19 2.14265 0.00000 0.00142 -0.00030 0.00112 2.14377 D20 -3.06862 -0.00002 0.00067 -0.00055 0.00012 -3.06850 D21 0.07765 0.00001 0.00118 0.00031 0.00149 0.07914 D22 -3.13140 -0.00002 -0.00009 -0.00054 -0.00063 -3.13203 D23 0.01163 -0.00001 0.00026 -0.00110 -0.00084 0.01079 D24 -0.00804 0.00002 0.00012 0.00106 0.00118 -0.00686 D25 3.13499 0.00003 0.00047 0.00050 0.00097 3.13596 D26 -0.00651 0.00004 -0.00044 0.00163 0.00120 -0.00532 D27 3.13919 -0.00001 -0.00043 -0.00001 -0.00044 3.13875 D28 3.13995 0.00007 0.00009 0.00253 0.00262 -3.14062 D29 0.00247 0.00002 0.00009 0.00088 0.00098 0.00345 Item Value Threshold Converged? Maximum Force 0.000260 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.010249 0.001800 NO RMS Displacement 0.003356 0.001200 NO Predicted change in Energy=-6.712824D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.210507 0.016537 -0.007517 2 1 0 -2.132248 -1.047859 -0.214722 3 1 0 -1.825415 0.546629 -0.871557 4 6 0 -1.333438 0.346917 1.231087 5 1 0 -0.290953 0.193253 0.965398 6 1 0 -1.460411 1.391779 1.488796 7 6 0 -3.655619 0.386906 0.215419 8 1 0 -4.130392 -0.084323 1.057066 9 6 0 -1.675759 -0.528541 2.411827 10 1 0 -1.509712 -1.582972 2.266485 11 6 0 -2.152555 -0.096158 3.560191 12 1 0 -2.331929 0.947611 3.741497 13 1 0 -2.381158 -0.766379 4.366940 14 6 0 -4.331507 1.236993 -0.528304 15 1 0 -5.358132 1.475008 -0.323891 16 1 0 -3.888248 1.730636 -1.373911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087196 0.000000 3 H 1.084370 1.751562 0.000000 4 C 1.553236 2.161911 2.168648 0.000000 5 H 2.159278 2.514639 2.419473 1.086728 0.000000 6 H 2.166308 3.050438 2.533529 1.083639 1.754435 7 C 1.508384 2.136406 2.134637 2.534898 3.452673 8 H 2.197606 2.557035 3.070930 2.835349 3.850551 9 C 2.536985 2.716033 3.458179 1.509225 2.128576 10 H 2.867164 2.613482 3.805545 2.197178 2.516580 11 C 3.569959 3.893086 4.490054 2.508385 3.206599 12 H 3.864809 4.435476 4.658069 2.767667 3.527232 13 H 4.447242 4.597045 5.429060 3.488656 4.106135 14 C 2.501874 3.186788 2.622008 3.588329 4.432450 15 H 3.483500 4.096718 3.693496 4.459676 5.383443 16 H 2.760431 3.485296 2.430949 3.902274 4.558118 6 7 8 9 10 6 H 0.000000 7 C 2.729505 0.000000 8 H 3.081244 1.075098 0.000000 9 C 2.141493 3.095497 2.838650 0.000000 10 H 3.075121 3.562612 3.252170 1.077275 0.000000 11 C 2.642668 3.698656 3.190238 1.316446 2.073051 12 H 2.455909 3.807857 3.391980 2.092273 3.042294 13 H 3.713373 4.493267 3.805298 2.092037 2.416228 14 C 3.512242 1.316281 2.073577 4.337566 4.870890 15 H 4.299417 2.091261 2.417830 5.005820 5.556224 16 H 3.768860 2.094205 3.043412 4.932626 5.467167 11 12 13 14 15 11 C 0.000000 12 H 1.074476 0.000000 13 H 1.073453 1.825203 0.000000 14 C 4.820884 4.723691 5.637444 0.000000 15 H 5.275451 5.095433 5.990834 1.073496 0.000000 16 H 5.540322 5.403948 6.439237 1.074808 1.824403 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.702924 0.958606 0.262181 2 1 0 0.536843 1.326836 1.271547 3 1 0 1.362858 1.659625 -0.236737 4 6 0 -0.659998 0.917256 -0.481643 5 1 0 -1.010832 1.937236 -0.614063 6 1 0 -0.516099 0.484800 -1.464775 7 6 0 1.351899 -0.401929 0.316935 8 1 0 0.771844 -1.173484 0.790299 9 6 0 -1.696528 0.135026 0.287434 10 1 0 -1.954664 0.537964 1.252591 11 6 0 -2.275018 -0.970153 -0.133230 12 1 0 -2.042540 -1.402104 -1.089196 13 1 0 -3.005945 -1.487541 0.458679 14 6 0 2.537130 -0.684076 -0.181279 15 1 0 2.953543 -1.671912 -0.124938 16 1 0 3.142539 0.060198 -0.665786 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0028182 1.9313214 1.6600855 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6746717222 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) = -231.692661105 A.U. after 9 cycles Convg = 0.2586D-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 0.000036131 -0.000029205 -0.000006972 2 1 -0.000013733 0.000011761 0.000005943 3 1 -0.000003226 0.000004218 0.000008258 4 6 0.000003299 0.000053472 -0.000011616 5 1 -0.000016529 -0.000008746 0.000012179 6 1 -0.000002395 -0.000005338 0.000012576 7 6 -0.000050503 -0.000063706 -0.000000436 8 1 0.000007728 0.000020464 -0.000009347 9 6 0.000026980 -0.000054091 -0.000028430 10 1 0.000022911 0.000010683 0.000012225 11 6 -0.000068138 0.000025702 0.000018423 12 1 0.000040682 0.000000678 0.000003630 13 1 0.000011562 -0.000006363 -0.000003020 14 6 -0.000007229 0.000061816 -0.000012975 15 1 0.000008672 -0.000011292 0.000005013 16 1 0.000003789 -0.000010053 -0.000005452 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068138 RMS 0.000025288 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000047734 RMS 0.000016084 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= -4.24D-07 DEPred=-6.71D-07 R= 6.32D-01 Trust test= 6.32D-01 RLast= 1.19D-02 DXMaxT set to 2.40D+00 ITU= 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00160 0.00262 0.00315 0.01294 0.01953 Eigenvalues --- 0.02641 0.02708 0.03057 0.03713 0.04075 Eigenvalues --- 0.04871 0.05302 0.05382 0.08453 0.09178 Eigenvalues --- 0.12288 0.12982 0.14993 0.15988 0.15997 Eigenvalues --- 0.16001 0.16111 0.16384 0.20379 0.21309 Eigenvalues --- 0.22534 0.23085 0.26250 0.28577 0.29656 Eigenvalues --- 0.36548 0.37095 0.37217 0.37230 0.37230 Eigenvalues --- 0.37232 0.37256 0.37285 0.37400 0.37523 Eigenvalues --- 0.54221 0.54642 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-4.92457018D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.68703 0.30383 0.01019 -0.01094 0.00990 Iteration 1 RMS(Cart)= 0.00129169 RMS(Int)= 0.00000049 Iteration 2 RMS(Cart)= 0.00000080 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05450 -0.00001 -0.00005 0.00001 -0.00004 2.05446 R2 2.04916 -0.00001 -0.00001 0.00000 -0.00002 2.04915 R3 2.93519 0.00003 0.00027 -0.00022 0.00004 2.93523 R4 2.85043 0.00003 -0.00005 0.00018 0.00013 2.85056 R5 2.05362 -0.00002 -0.00005 0.00002 -0.00003 2.05359 R6 2.04778 0.00000 0.00000 -0.00002 -0.00002 2.04776 R7 2.85202 0.00001 0.00000 0.00000 0.00000 2.85202 R8 2.03164 -0.00002 -0.00002 -0.00002 -0.00004 2.03160 R9 2.48741 0.00003 0.00008 -0.00005 0.00003 2.48744 R10 2.03575 -0.00001 0.00001 -0.00004 -0.00003 2.03572 R11 2.48772 0.00003 0.00003 0.00003 0.00005 2.48777 R12 2.03047 -0.00001 -0.00001 0.00000 -0.00001 2.03045 R13 2.02853 0.00000 0.00000 0.00000 0.00000 2.02853 R14 2.02861 -0.00001 0.00000 -0.00003 -0.00003 2.02859 R15 2.03109 0.00000 0.00001 -0.00001 0.00000 2.03109 A1 1.87672 0.00001 0.00006 0.00000 0.00006 1.87677 A2 1.89608 0.00000 0.00001 0.00004 0.00005 1.89613 A3 1.91508 -0.00001 0.00007 -0.00006 0.00002 1.91510 A4 1.90805 -0.00002 -0.00011 0.00000 -0.00011 1.90794 A5 1.91555 -0.00002 -0.00008 -0.00002 -0.00010 1.91546 A6 1.95077 0.00005 0.00004 0.00004 0.00008 1.95086 A7 1.89299 -0.00001 -0.00022 0.00021 -0.00001 1.89298 A8 1.90559 0.00000 0.00000 0.00010 0.00010 1.90569 A9 1.95240 0.00003 0.00006 -0.00003 0.00003 1.95243 A10 1.88272 0.00001 0.00005 0.00002 0.00007 1.88279 A11 1.90375 -0.00003 -0.00006 -0.00010 -0.00016 1.90359 A12 1.92483 -0.00001 0.00017 -0.00019 -0.00003 1.92480 A13 2.01658 0.00002 0.00005 0.00006 0.00012 2.01670 A14 2.17367 -0.00003 -0.00009 -0.00004 -0.00013 2.17354 A15 2.09283 0.00001 0.00003 -0.00003 0.00000 2.09283 A16 2.01225 0.00001 0.00003 0.00002 0.00005 2.01231 A17 2.18229 -0.00002 -0.00002 -0.00007 -0.00010 2.18219 A18 2.08863 0.00001 -0.00001 0.00005 0.00004 2.08867 A19 2.12553 -0.00001 -0.00003 -0.00001 -0.00004 2.12549 A20 2.12663 -0.00001 0.00001 -0.00005 -0.00005 2.12658 A21 2.03102 0.00001 0.00002 0.00006 0.00009 2.03111 A22 2.12547 -0.00001 -0.00001 -0.00004 -0.00006 2.12541 A23 2.12867 0.00000 0.00002 -0.00005 -0.00003 2.12863 A24 2.02905 0.00001 0.00000 0.00009 0.00009 2.02914 D1 1.16443 0.00000 0.00095 0.00061 0.00156 1.16599 D2 -3.07144 0.00000 0.00089 0.00081 0.00170 -3.06974 D3 -0.93601 0.00001 0.00114 0.00061 0.00175 -0.93426 D4 -0.87882 0.00000 0.00094 0.00059 0.00153 -0.87729 D5 1.16849 0.00000 0.00087 0.00079 0.00166 1.17016 D6 -2.97926 0.00001 0.00112 0.00059 0.00172 -2.97754 D7 -3.00315 0.00001 0.00108 0.00059 0.00167 -3.00148 D8 -0.95584 0.00001 0.00102 0.00079 0.00181 -0.95403 D9 1.17960 0.00002 0.00127 0.00059 0.00186 1.18146 D10 1.08886 0.00001 -0.00001 -0.00059 -0.00060 1.08826 D11 -2.06851 0.00000 -0.00052 -0.00063 -0.00115 -2.06966 D12 -3.13570 0.00000 0.00006 -0.00064 -0.00058 -3.13628 D13 -0.00989 -0.00001 -0.00045 -0.00068 -0.00113 -0.01101 D14 -1.01570 0.00000 -0.00010 -0.00063 -0.00072 -1.01643 D15 2.11011 -0.00002 -0.00061 -0.00066 -0.00127 2.10884 D16 1.09028 0.00000 0.00001 -0.00015 -0.00014 1.09014 D17 -2.04526 -0.00002 -0.00025 -0.00027 -0.00052 -2.04578 D18 -1.00387 0.00000 0.00029 -0.00033 -0.00004 -1.00390 D19 2.14377 -0.00001 0.00003 -0.00044 -0.00042 2.14336 D20 -3.06850 0.00001 0.00017 -0.00018 -0.00001 -3.06851 D21 0.07914 0.00000 -0.00010 -0.00030 -0.00039 0.07875 D22 -3.13203 0.00000 0.00016 0.00017 0.00033 -3.13170 D23 0.01079 0.00001 0.00040 0.00014 0.00054 0.01133 D24 -0.00686 -0.00001 -0.00037 0.00013 -0.00024 -0.00710 D25 3.13596 0.00000 -0.00013 0.00010 -0.00003 3.13592 D26 -0.00532 -0.00003 -0.00061 0.00017 -0.00044 -0.00576 D27 3.13875 0.00001 -0.00003 0.00047 0.00044 3.13918 D28 -3.14062 -0.00004 -0.00089 0.00005 -0.00084 -3.14146 D29 0.00345 0.00000 -0.00031 0.00035 0.00004 0.00349 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.003712 0.001800 NO RMS Displacement 0.001292 0.001200 NO Predicted change in Energy=-1.259331D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.211103 0.015998 -0.007248 2 1 0 -2.133045 -1.048570 -0.213517 3 1 0 -1.825662 0.545309 -0.871600 4 6 0 -1.334219 0.347317 1.231266 5 1 0 -0.291625 0.194740 0.965448 6 1 0 -1.462291 1.391993 1.489140 7 6 0 -3.656254 0.386967 0.214886 8 1 0 -4.131709 -0.083786 1.056388 9 6 0 -1.675273 -0.528643 2.412000 10 1 0 -1.508128 -1.582871 2.266557 11 6 0 -2.151870 -0.096737 3.560658 12 1 0 -2.331567 0.946918 3.742258 13 1 0 -2.379194 -0.767216 4.367552 14 6 0 -4.331171 1.237573 -0.529154 15 1 0 -5.357717 1.476266 -0.325210 16 1 0 -3.887157 1.730779 -1.374619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087174 0.000000 3 H 1.084361 1.751573 0.000000 4 C 1.553259 2.161949 2.168585 0.000000 5 H 2.159277 2.515274 2.418866 1.086711 0.000000 6 H 2.166393 3.050460 2.534168 1.083628 1.754459 7 C 1.508451 2.136460 2.134618 2.535044 3.452683 8 H 2.197728 2.556977 3.070954 2.835910 3.851246 9 C 2.537028 2.715368 3.458037 1.509225 2.128445 10 H 2.867184 2.612808 3.804998 2.197202 2.516478 11 C 3.570178 3.892395 4.490384 2.508347 3.206335 12 H 3.865219 4.435036 4.658854 2.767545 3.526728 13 H 4.447533 4.596297 5.429349 3.488617 4.105803 14 C 2.501864 3.187136 2.621846 3.587946 4.431621 15 H 3.483485 4.097046 3.693324 4.459337 5.382694 16 H 2.760315 3.485664 2.430665 3.901551 4.556663 6 7 8 9 10 6 H 0.000000 7 C 2.728970 0.000000 8 H 3.080746 1.075078 0.000000 9 C 2.141466 3.096763 2.840715 0.000000 10 H 3.075108 3.564276 3.254987 1.077259 0.000000 11 C 2.642541 3.700180 3.192381 1.316474 2.073089 12 H 2.455661 3.809291 3.393635 2.092269 3.042298 13 H 3.713239 4.495293 3.808174 2.092033 2.416243 14 C 3.511101 1.316298 2.073577 4.338630 4.872420 15 H 4.298060 2.091233 2.417783 5.007233 5.558319 16 H 3.767741 2.094200 3.043395 4.933144 5.467926 11 12 13 14 15 11 C 0.000000 12 H 1.074469 0.000000 13 H 1.073450 1.825244 0.000000 14 C 4.822478 4.725236 5.639781 0.000000 15 H 5.277477 5.097263 5.993899 1.073483 0.000000 16 H 5.541479 5.405250 6.440998 1.074807 1.824441 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.702810 0.958150 0.262572 2 1 0 0.535947 1.326018 1.271917 3 1 0 1.362662 1.659605 -0.235820 4 6 0 -0.659628 0.916354 -0.482164 5 1 0 -1.010073 1.936272 -0.615943 6 1 0 -0.515297 0.482664 -1.464676 7 6 0 1.352589 -0.402076 0.317321 8 1 0 0.773072 -1.174037 0.790638 9 6 0 -1.697010 0.135489 0.287151 10 1 0 -1.955625 0.539618 1.251664 11 6 0 -2.275968 -0.969715 -0.132890 12 1 0 -2.043537 -1.402351 -1.088550 13 1 0 -3.007789 -1.485914 0.458948 14 6 0 2.537766 -0.683524 -0.181460 15 1 0 2.954681 -1.671150 -0.125403 16 1 0 3.142613 0.061206 -0.665967 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0075952 1.9301541 1.6595900 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6635847903 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) = -231.692661220 A.U. after 8 cycles Convg = 0.2818D-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 0.000010240 -0.000004430 -0.000009479 2 1 -0.000002796 0.000003619 -0.000000232 3 1 -0.000007999 0.000002366 -0.000003077 4 6 -0.000012799 0.000007471 -0.000003376 5 1 -0.000003961 -0.000001857 -0.000000856 6 1 0.000001868 0.000001160 -0.000000654 7 6 0.000007101 -0.000011431 0.000010190 8 1 0.000005396 -0.000000781 0.000003430 9 6 0.000003238 -0.000006102 0.000013068 10 1 0.000001622 0.000000972 0.000002110 11 6 0.000005576 0.000001102 0.000005052 12 1 0.000002671 -0.000001218 -0.000002439 13 1 -0.000008290 -0.000001982 -0.000003570 14 6 -0.000000835 0.000016474 -0.000008860 15 1 -0.000000981 -0.000003287 -0.000000571 16 1 -0.000000052 -0.000002077 -0.000000734 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016474 RMS 0.000005861 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000014523 RMS 0.000004409 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 6 7 8 9 10 11 DE= -1.14D-07 DEPred=-1.26D-07 R= 9.09D-01 Trust test= 9.09D-01 RLast= 5.81D-03 DXMaxT set to 2.40D+00 ITU= 0 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00168 0.00262 0.00337 0.01310 0.01922 Eigenvalues --- 0.02655 0.02788 0.03042 0.03799 0.04117 Eigenvalues --- 0.04806 0.05325 0.05403 0.08338 0.09230 Eigenvalues --- 0.12366 0.13012 0.14946 0.15987 0.16000 Eigenvalues --- 0.16010 0.16115 0.16420 0.20405 0.21390 Eigenvalues --- 0.22553 0.23151 0.26217 0.28622 0.30133 Eigenvalues --- 0.36496 0.37086 0.37224 0.37230 0.37231 Eigenvalues --- 0.37232 0.37253 0.37263 0.37418 0.37514 Eigenvalues --- 0.54214 0.54374 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-3.30596930D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.80507 0.13070 0.05706 0.00698 0.00019 Iteration 1 RMS(Cart)= 0.00021483 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05446 0.00000 0.00000 -0.00001 -0.00001 2.05445 R2 2.04915 0.00000 0.00000 0.00000 0.00000 2.04915 R3 2.93523 0.00000 0.00007 -0.00005 0.00001 2.93525 R4 2.85056 -0.00001 -0.00002 -0.00001 -0.00003 2.85052 R5 2.05359 0.00000 0.00000 0.00000 -0.00001 2.05358 R6 2.04776 0.00000 0.00000 0.00000 0.00000 2.04776 R7 2.85202 0.00001 0.00000 0.00003 0.00003 2.85205 R8 2.03160 0.00000 0.00000 0.00000 0.00000 2.03160 R9 2.48744 0.00001 0.00000 0.00002 0.00002 2.48747 R10 2.03572 0.00000 0.00000 0.00000 0.00000 2.03572 R11 2.48777 0.00000 -0.00001 0.00001 0.00000 2.48778 R12 2.03045 0.00000 0.00000 0.00000 0.00000 2.03045 R13 2.02853 0.00000 0.00000 0.00000 0.00000 2.02853 R14 2.02859 0.00000 0.00000 0.00000 0.00000 2.02859 R15 2.03109 0.00000 0.00000 0.00000 0.00000 2.03109 A1 1.87677 0.00000 0.00002 0.00001 0.00003 1.87680 A2 1.89613 0.00000 -0.00003 0.00005 0.00002 1.89615 A3 1.91510 0.00000 0.00000 -0.00001 -0.00001 1.91509 A4 1.90794 0.00001 0.00000 0.00006 0.00006 1.90800 A5 1.91546 0.00000 0.00000 -0.00003 -0.00003 1.91543 A6 1.95086 -0.00001 0.00002 -0.00007 -0.00006 1.95080 A7 1.89298 0.00000 -0.00005 0.00001 -0.00004 1.89294 A8 1.90569 0.00000 -0.00001 0.00002 0.00001 1.90570 A9 1.95243 0.00001 0.00000 0.00002 0.00002 1.95245 A10 1.88279 0.00000 0.00001 -0.00001 0.00000 1.88279 A11 1.90359 0.00000 0.00003 -0.00004 -0.00001 1.90358 A12 1.92480 0.00000 0.00002 0.00000 0.00001 1.92481 A13 2.01670 0.00000 -0.00002 -0.00001 -0.00003 2.01667 A14 2.17354 0.00000 0.00002 -0.00004 -0.00002 2.17352 A15 2.09283 0.00001 0.00000 0.00004 0.00004 2.09288 A16 2.01231 0.00000 0.00001 0.00000 0.00000 2.01231 A17 2.18219 0.00000 0.00000 0.00000 0.00000 2.18219 A18 2.08867 0.00000 -0.00001 0.00001 0.00000 2.08867 A19 2.12549 0.00000 -0.00001 0.00000 -0.00001 2.12548 A20 2.12658 0.00000 0.00000 0.00000 0.00000 2.12658 A21 2.03111 0.00000 0.00001 0.00000 0.00001 2.03112 A22 2.12541 0.00000 -0.00001 0.00000 -0.00001 2.12540 A23 2.12863 0.00000 0.00000 0.00000 0.00000 2.12864 A24 2.02914 0.00000 0.00000 0.00000 0.00001 2.02914 D1 1.16599 0.00000 -0.00014 0.00007 -0.00007 1.16592 D2 -3.06974 0.00000 -0.00016 0.00008 -0.00008 -3.06982 D3 -0.93426 0.00000 -0.00014 0.00010 -0.00004 -0.93430 D4 -0.87729 0.00000 -0.00014 0.00000 -0.00014 -0.87743 D5 1.17016 -0.00001 -0.00016 0.00000 -0.00015 1.17000 D6 -2.97754 0.00000 -0.00014 0.00003 -0.00011 -2.97766 D7 -3.00148 0.00000 -0.00014 0.00004 -0.00010 -3.00158 D8 -0.95403 0.00000 -0.00016 0.00005 -0.00011 -0.95414 D9 1.18146 0.00000 -0.00015 0.00007 -0.00008 1.18138 D10 1.08826 0.00000 0.00030 0.00012 0.00042 1.08869 D11 -2.06966 0.00000 0.00035 -0.00001 0.00034 -2.06932 D12 -3.13628 0.00000 0.00032 0.00011 0.00043 -3.13585 D13 -0.01101 0.00000 0.00037 -0.00002 0.00035 -0.01067 D14 -1.01643 0.00000 0.00033 0.00011 0.00044 -1.01598 D15 2.10884 0.00000 0.00038 -0.00002 0.00036 2.10920 D16 1.09014 0.00000 -0.00003 0.00005 0.00002 1.09016 D17 -2.04578 0.00000 -0.00001 0.00014 0.00013 -2.04565 D18 -1.00390 0.00000 0.00001 0.00005 0.00006 -1.00384 D19 2.14336 0.00000 0.00003 0.00013 0.00017 2.14353 D20 -3.06851 0.00000 -0.00003 0.00009 0.00005 -3.06846 D21 0.07875 0.00000 -0.00001 0.00017 0.00016 0.07891 D22 -3.13170 0.00000 -0.00007 0.00003 -0.00004 -3.13173 D23 0.01133 0.00000 -0.00006 0.00016 0.00010 0.01143 D24 -0.00710 0.00000 -0.00002 -0.00010 -0.00012 -0.00722 D25 3.13592 0.00000 -0.00001 0.00002 0.00001 3.13594 D26 -0.00576 0.00000 -0.00001 -0.00012 -0.00013 -0.00590 D27 3.13918 -0.00001 -0.00008 -0.00020 -0.00028 3.13890 D28 -3.14146 0.00000 0.00001 -0.00003 -0.00002 -3.14148 D29 0.00349 -0.00001 -0.00006 -0.00011 -0.00017 0.00332 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000689 0.001800 YES RMS Displacement 0.000215 0.001200 YES Predicted change in Energy=-6.666391D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0872 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0844 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5533 -DE/DX = 0.0 ! ! R4 R(1,7) 1.5085 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0867 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0836 -DE/DX = 0.0 ! ! R7 R(4,9) 1.5092 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0751 -DE/DX = 0.0 ! ! R9 R(7,14) 1.3163 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0773 -DE/DX = 0.0 ! ! R11 R(9,11) 1.3165 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0745 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0735 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0735 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0748 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.5312 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.64 -DE/DX = 0.0 ! ! A3 A(2,1,7) 109.727 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.317 -DE/DX = 0.0 ! ! A5 A(3,1,7) 109.7475 -DE/DX = 0.0 ! ! A6 A(4,1,7) 111.7759 -DE/DX = 0.0 ! ! A7 A(1,4,5) 108.4596 -DE/DX = 0.0 ! ! A8 A(1,4,6) 109.1879 -DE/DX = 0.0 ! ! A9 A(1,4,9) 111.8659 -DE/DX = 0.0 ! ! A10 A(5,4,6) 107.8759 -DE/DX = 0.0 ! ! A11 A(5,4,9) 109.0676 -DE/DX = 0.0 ! ! A12 A(6,4,9) 110.2829 -DE/DX = 0.0 ! ! A13 A(1,7,8) 115.5484 -DE/DX = 0.0 ! ! A14 A(1,7,14) 124.5346 -DE/DX = 0.0 ! ! A15 A(8,7,14) 119.9104 -DE/DX = 0.0 ! ! A16 A(4,9,10) 115.2967 -DE/DX = 0.0 ! ! A17 A(4,9,11) 125.0303 -DE/DX = 0.0 ! ! A18 A(10,9,11) 119.6722 -DE/DX = 0.0 ! ! A19 A(9,11,12) 121.7817 -DE/DX = 0.0 ! ! A20 A(9,11,13) 121.8441 -DE/DX = 0.0 ! ! A21 A(12,11,13) 116.3739 -DE/DX = 0.0 ! ! A22 A(7,14,15) 121.7773 -DE/DX = 0.0 ! ! A23 A(7,14,16) 121.9618 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.2609 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 66.8064 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -175.8834 -DE/DX = 0.0 ! ! D3 D(2,1,4,9) -53.5291 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) -50.2652 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) 67.045 -DE/DX = 0.0 ! ! D6 D(3,1,4,9) -170.6007 -DE/DX = 0.0 ! ! D7 D(7,1,4,5) -171.9721 -DE/DX = 0.0 ! ! D8 D(7,1,4,6) -54.6619 -DE/DX = 0.0 ! ! D9 D(7,1,4,9) 67.6925 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) 62.3529 -DE/DX = 0.0 ! ! D11 D(2,1,7,14) -118.5829 -DE/DX = 0.0 ! ! D12 D(3,1,7,8) -179.6953 -DE/DX = 0.0 ! ! D13 D(3,1,7,14) -0.6311 -DE/DX = 0.0 ! ! D14 D(4,1,7,8) -58.2369 -DE/DX = 0.0 ! ! D15 D(4,1,7,14) 120.8274 -DE/DX = 0.0 ! ! D16 D(1,4,9,10) 62.4605 -DE/DX = 0.0 ! ! D17 D(1,4,9,11) -117.2148 -DE/DX = 0.0 ! ! D18 D(5,4,9,10) -57.5195 -DE/DX = 0.0 ! ! D19 D(5,4,9,11) 122.8053 -DE/DX = 0.0 ! ! D20 D(6,4,9,10) -175.8129 -DE/DX = 0.0 ! ! D21 D(6,4,9,11) 4.5119 -DE/DX = 0.0 ! ! D22 D(1,7,14,15) -179.433 -DE/DX = 0.0 ! ! D23 D(1,7,14,16) 0.6492 -DE/DX = 0.0 ! ! D24 D(8,7,14,15) -0.407 -DE/DX = 0.0 ! ! D25 D(8,7,14,16) 179.6752 -DE/DX = 0.0 ! ! D26 D(4,9,11,12) -0.3302 -DE/DX = 0.0 ! ! D27 D(4,9,11,13) 179.862 -DE/DX = 0.0 ! ! D28 D(10,9,11,12) -179.9923 -DE/DX = 0.0 ! ! D29 D(10,9,11,13) 0.1999 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.211103 0.015998 -0.007248 2 1 0 -2.133045 -1.048570 -0.213517 3 1 0 -1.825662 0.545309 -0.871600 4 6 0 -1.334219 0.347317 1.231266 5 1 0 -0.291625 0.194740 0.965448 6 1 0 -1.462291 1.391993 1.489140 7 6 0 -3.656254 0.386967 0.214886 8 1 0 -4.131709 -0.083786 1.056388 9 6 0 -1.675273 -0.528643 2.412000 10 1 0 -1.508128 -1.582871 2.266557 11 6 0 -2.151870 -0.096737 3.560658 12 1 0 -2.331567 0.946918 3.742258 13 1 0 -2.379194 -0.767216 4.367552 14 6 0 -4.331171 1.237573 -0.529154 15 1 0 -5.357717 1.476266 -0.325210 16 1 0 -3.887157 1.730779 -1.374619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087174 0.000000 3 H 1.084361 1.751573 0.000000 4 C 1.553259 2.161949 2.168585 0.000000 5 H 2.159277 2.515274 2.418866 1.086711 0.000000 6 H 2.166393 3.050460 2.534168 1.083628 1.754459 7 C 1.508451 2.136460 2.134618 2.535044 3.452683 8 H 2.197728 2.556977 3.070954 2.835910 3.851246 9 C 2.537028 2.715368 3.458037 1.509225 2.128445 10 H 2.867184 2.612808 3.804998 2.197202 2.516478 11 C 3.570178 3.892395 4.490384 2.508347 3.206335 12 H 3.865219 4.435036 4.658854 2.767545 3.526728 13 H 4.447533 4.596297 5.429349 3.488617 4.105803 14 C 2.501864 3.187136 2.621846 3.587946 4.431621 15 H 3.483485 4.097046 3.693324 4.459337 5.382694 16 H 2.760315 3.485664 2.430665 3.901551 4.556663 6 7 8 9 10 6 H 0.000000 7 C 2.728970 0.000000 8 H 3.080746 1.075078 0.000000 9 C 2.141466 3.096763 2.840715 0.000000 10 H 3.075108 3.564276 3.254987 1.077259 0.000000 11 C 2.642541 3.700180 3.192381 1.316474 2.073089 12 H 2.455661 3.809291 3.393635 2.092269 3.042298 13 H 3.713239 4.495293 3.808174 2.092033 2.416243 14 C 3.511101 1.316298 2.073577 4.338630 4.872420 15 H 4.298060 2.091233 2.417783 5.007233 5.558319 16 H 3.767741 2.094200 3.043395 4.933144 5.467926 11 12 13 14 15 11 C 0.000000 12 H 1.074469 0.000000 13 H 1.073450 1.825244 0.000000 14 C 4.822478 4.725236 5.639781 0.000000 15 H 5.277477 5.097263 5.993899 1.073483 0.000000 16 H 5.541479 5.405250 6.440998 1.074807 1.824441 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.702810 0.958150 0.262572 2 1 0 0.535947 1.326018 1.271917 3 1 0 1.362662 1.659605 -0.235820 4 6 0 -0.659628 0.916354 -0.482164 5 1 0 -1.010073 1.936272 -0.615943 6 1 0 -0.515297 0.482664 -1.464676 7 6 0 1.352589 -0.402076 0.317321 8 1 0 0.773072 -1.174037 0.790638 9 6 0 -1.697010 0.135489 0.287151 10 1 0 -1.955625 0.539618 1.251664 11 6 0 -2.275968 -0.969715 -0.132890 12 1 0 -2.043537 -1.402351 -1.088550 13 1 0 -3.007789 -1.485914 0.458948 14 6 0 2.537766 -0.683524 -0.181460 15 1 0 2.954681 -1.671150 -0.125403 16 1 0 3.142613 0.061206 -0.665967 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0075952 1.9301541 1.6595900 ********************************************************************** 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 -- -11.17352 -11.16858 -11.16831 -11.16781 -11.15877 Alpha occ. eigenvalues -- -11.15412 -1.09976 -1.04993 -0.97708 -0.86554 Alpha occ. eigenvalues -- -0.76630 -0.74784 -0.65286 -0.63719 -0.60048 Alpha occ. eigenvalues -- -0.59746 -0.54805 -0.52246 -0.50761 -0.47399 Alpha occ. eigenvalues -- -0.46478 -0.36990 -0.35245 Alpha virt. eigenvalues -- 0.18423 0.19628 0.29151 0.30099 0.30627 Alpha virt. eigenvalues -- 0.30956 0.33292 0.35809 0.36382 0.37590 Alpha virt. eigenvalues -- 0.38116 0.38940 0.43552 0.50525 0.52540 Alpha virt. eigenvalues -- 0.59832 0.60601 0.86676 0.87430 0.94276 Alpha virt. eigenvalues -- 0.95009 0.96970 1.01303 1.02701 1.04080 Alpha virt. eigenvalues -- 1.08678 1.10365 1.11574 1.11996 1.14074 Alpha virt. eigenvalues -- 1.17225 1.19479 1.29575 1.31552 1.34792 Alpha virt. eigenvalues -- 1.34971 1.38374 1.40006 1.40322 1.43619 Alpha virt. eigenvalues -- 1.44693 1.53744 1.59656 1.63877 1.66020 Alpha virt. eigenvalues -- 1.73926 1.77060 2.01320 2.08158 2.33006 Alpha virt. eigenvalues -- 2.48422 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.462610 0.383744 0.393964 0.248855 -0.044834 -0.041344 2 H 0.383744 0.514267 -0.023286 -0.048719 -0.000457 0.003157 3 H 0.393964 -0.023286 0.491674 -0.037515 -0.002192 -0.000744 4 C 0.248855 -0.048719 -0.037515 5.455964 0.386854 0.388730 5 H -0.044834 -0.000457 -0.002192 0.386854 0.503822 -0.021919 6 H -0.041344 0.003157 -0.000744 0.388730 -0.021919 0.489419 7 C 0.265668 -0.048368 -0.050603 -0.090459 0.004085 -0.000314 8 H -0.039527 -0.000049 0.002172 -0.001724 0.000020 0.000338 9 C -0.091485 -0.001455 0.003526 0.270148 -0.048694 -0.048857 10 H 0.000037 0.001979 -0.000037 -0.040634 -0.000654 0.002209 11 C 0.000616 0.000180 -0.000048 -0.078900 0.001059 0.001849 12 H 0.000001 0.000006 0.000000 -0.001786 0.000055 0.002247 13 H -0.000071 0.000000 0.000001 0.002579 -0.000063 0.000054 14 C -0.080359 0.000666 0.001973 0.000539 -0.000026 0.000864 15 H 0.002671 -0.000066 0.000058 -0.000070 0.000001 -0.000011 16 H -0.001840 0.000083 0.002396 0.000012 -0.000001 0.000046 7 8 9 10 11 12 1 C 0.265668 -0.039527 -0.091485 0.000037 0.000616 0.000001 2 H -0.048368 -0.000049 -0.001455 0.001979 0.000180 0.000006 3 H -0.050603 0.002172 0.003526 -0.000037 -0.000048 0.000000 4 C -0.090459 -0.001724 0.270148 -0.040634 -0.078900 -0.001786 5 H 0.004085 0.000020 -0.048694 -0.000654 0.001059 0.000055 6 H -0.000314 0.000338 -0.048857 0.002209 0.001849 0.002247 7 C 5.290679 0.394991 -0.000163 0.000154 0.000110 0.000066 8 H 0.394991 0.441887 0.004258 0.000078 0.001672 0.000050 9 C -0.000163 0.004258 5.288898 0.397756 0.541988 -0.054376 10 H 0.000154 0.000078 0.397756 0.460408 -0.041056 0.002299 11 C 0.000110 0.001672 0.541988 -0.041056 5.195639 0.399407 12 H 0.000066 0.000050 -0.054376 0.002299 0.399407 0.464956 13 H 0.000002 0.000035 -0.051578 -0.002096 0.395994 -0.021371 14 C 0.544562 -0.038976 0.000198 0.000000 0.000054 0.000004 15 H -0.051773 -0.001941 0.000001 0.000000 0.000000 0.000000 16 H -0.054819 0.002189 -0.000001 0.000000 0.000000 0.000000 13 14 15 16 1 C -0.000071 -0.080359 0.002671 -0.001840 2 H 0.000000 0.000666 -0.000066 0.000083 3 H 0.000001 0.001973 0.000058 0.002396 4 C 0.002579 0.000539 -0.000070 0.000012 5 H -0.000063 -0.000026 0.000001 -0.000001 6 H 0.000054 0.000864 -0.000011 0.000046 7 C 0.000002 0.544562 -0.051773 -0.054819 8 H 0.000035 -0.038976 -0.001941 0.002189 9 C -0.051578 0.000198 0.000001 -0.000001 10 H -0.002096 0.000000 0.000000 0.000000 11 C 0.395994 0.000054 0.000000 0.000000 12 H -0.021371 0.000004 0.000000 0.000000 13 H 0.466349 0.000000 0.000000 0.000000 14 C 0.000000 5.195736 0.396779 0.399796 15 H 0.000000 0.396779 0.467842 -0.021972 16 H 0.000000 0.399796 -0.021972 0.472547 Mulliken atomic charges: 1 1 C -0.458707 2 H 0.218316 3 H 0.218662 4 C -0.453876 5 H 0.222946 6 H 0.224275 7 C -0.203819 8 H 0.234528 9 C -0.210162 10 H 0.219557 11 C -0.418565 12 H 0.208443 13 H 0.210165 14 C -0.421810 15 H 0.208482 16 H 0.201565 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.021729 4 C -0.006655 7 C 0.030709 9 C 0.009395 11 C 0.000043 14 C -0.011763 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 772.0405 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1588 Y= 0.2969 Z= 0.0515 Tot= 0.3406 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0494 YY= -37.4381 ZZ= -39.2181 XY= 0.8892 XZ= -2.1015 YZ= 0.1631 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1475 YY= 1.4638 ZZ= -0.3163 XY= 0.8892 XZ= -2.1015 YZ= 0.1631 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.7434 YYY= -0.4719 ZZZ= 0.0853 XYY= 0.1312 XXY= -4.9283 XXZ= -1.0550 XZZ= -4.0039 YZZ= 0.8147 YYZ= -0.1331 XYZ= -1.8106 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -768.8423 YYYY= -212.8886 ZZZZ= -90.0157 XXXY= 11.2188 XXXZ= -30.2956 YYYX= -2.8090 YYYZ= -1.4231 ZZZX= -2.5805 ZZZY= 2.9695 XXYY= -148.5293 XXZZ= -145.8727 YYZZ= -50.9589 XXYZ= -1.2991 YYXZ= 0.0238 ZZXY= 3.3519 N-N= 2.176635847903D+02 E-N=-9.735439711915D+02 KE= 2.312810579634D+02 1|1|UNPC-CHWS-LAP61|FOpt|RHF|3-21G|C6H10|DL2310|03-Dec-2012|0||# opt h f/3-21g geom=connectivity||molecule2||0,1|C,-2.2111025661,0.0159982934 ,-0.0072480025|H,-2.1330446482,-1.0485703847,-0.2135173097|H,-1.825661 5449,0.5453091075,-0.8716001953|C,-1.3342185615,0.3473170455,1.2312655 907|H,-0.2916250607,0.1947398369,0.965447622|H,-1.4622906805,1.3919930 21,1.4891403425|C,-3.6562541129,0.3869667235,0.2148856739|H,-4.1317093 414,-0.0837860547,1.0563884388|C,-1.6752725195,-0.5286434737,2.4120002 212|H,-1.5081276292,-1.5828708302,2.2665566822|C,-2.1518701942,-0.0967 368587,3.5606578378|H,-2.3315665796,0.9469177474,3.7422579754|H,-2.379 1937762,-0.7672157684,4.3675518602|C,-4.3311708143,1.2375733822,-0.529 1542244|H,-5.3577172229,1.476266135,-0.3252101603|H,-3.8871570681,1.73 07792482,-1.3746191026||Version=EM64W-G09RevC.01|State=1-A|HF=-231.692 6612|RMSD=2.818e-009|RMSF=5.861e-006|Dipole=0.1199427,-0.0572801,-0.01 70057|Quadrupole=-0.5971146,0.5548321,0.0422825,-0.5941702,-1.5896424, -0.8145698|PG=C01 [X(C6H10)]||@ The juvenile sea squirt wanders through the sea searching for a suitable rock or hunk of coral to cling to and make its home for life. For this task it has a rudimentary nervous system. When it finds its spot and takes root, it doesn't need its brain any more so it eats it. It's rather like getting tenure. -- source unknown Job cpu time: 0 days 0 hours 9 minutes 37.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 03 16:36:02 2012.