Entering Link 1 = C:\G09W\l1.exe PID= 4388. 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 29-Nov-2012 ****************************************** %mem=250MB %chk=C:\Users\dk2710\Dropbox\Labs\Computational\2\Hexadiene\All the Gauche and A nti Bits\Gauche 4\gauche_opt4.chk -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -1.81895 0.76418 -3.64779 H -1.02976 0.14044 -4.02543 H -2.72869 0.77946 -4.21739 C -1.67599 1.47361 -2.54807 H -2.48983 2.08758 -2.19996 C -0.43352 1.50337 -1.69179 H 0.35463 0.91999 -2.15304 H -0.08425 2.52903 -1.60852 C -0.7027 0.95803 -0.26253 H 0.23464 0.94879 0.28815 H -1.05241 -0.06622 -0.32936 C -1.71778 1.796 0.47423 H -2.69249 1.84621 0.02346 C -1.48408 2.42823 1.60487 H -2.24319 3.00643 2.0966 H -0.52385 2.39624 2.08667 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0745 estimate D2E/DX2 ! ! R2 R(1,3) 1.0735 estimate D2E/DX2 ! ! R3 R(1,4) 1.3165 estimate D2E/DX2 ! ! R4 R(4,5) 1.0773 estimate D2E/DX2 ! ! R5 R(4,6) 1.5093 estimate D2E/DX2 ! ! R6 R(6,7) 1.0836 estimate D2E/DX2 ! ! R7 R(6,8) 1.0867 estimate D2E/DX2 ! ! R8 R(6,9) 1.5533 estimate D2E/DX2 ! ! R9 R(9,10) 1.0872 estimate D2E/DX2 ! ! R10 R(9,11) 1.0844 estimate D2E/DX2 ! ! R11 R(9,12) 1.5084 estimate D2E/DX2 ! ! R12 R(12,13) 1.0751 estimate D2E/DX2 ! ! R13 R(12,14) 1.3163 estimate D2E/DX2 ! ! R14 R(14,15) 1.0735 estimate D2E/DX2 ! ! R15 R(14,16) 1.0748 estimate D2E/DX2 ! ! A1 A(2,1,3) 116.3751 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.7803 estimate D2E/DX2 ! ! A3 A(3,1,4) 121.8444 estimate D2E/DX2 ! ! A4 A(1,4,5) 119.6725 estimate D2E/DX2 ! ! A5 A(1,4,6) 125.0269 estimate D2E/DX2 ! ! A6 A(5,4,6) 115.2998 estimate D2E/DX2 ! ! A7 A(4,6,7) 110.2829 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.0674 estimate D2E/DX2 ! ! A9 A(4,6,9) 111.8681 estimate D2E/DX2 ! ! A10 A(7,6,8) 107.8767 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.1896 estimate D2E/DX2 ! ! A12 A(8,6,9) 108.4549 estimate D2E/DX2 ! ! A13 A(6,9,10) 108.6421 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.3175 estimate D2E/DX2 ! ! A15 A(6,9,12) 111.7779 estimate D2E/DX2 ! ! A16 A(10,9,11) 107.5329 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.7253 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.7429 estimate D2E/DX2 ! ! A19 A(9,12,13) 115.5478 estimate D2E/DX2 ! ! A20 A(9,12,14) 124.5324 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.9135 estimate D2E/DX2 ! ! A22 A(12,14,15) 121.7766 estimate D2E/DX2 ! ! A23 A(12,14,16) 121.962 estimate D2E/DX2 ! ! A24 A(15,14,16) 116.2614 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -179.9924 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -0.3446 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.1893 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 179.8371 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 4.5741 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 122.8684 estimate D2E/DX2 ! ! D7 D(1,4,6,9) -117.1563 estimate D2E/DX2 ! ! D8 D(5,4,6,7) -175.7644 estimate D2E/DX2 ! ! D9 D(5,4,6,8) -57.4701 estimate D2E/DX2 ! ! D10 D(5,4,6,9) 62.5052 estimate D2E/DX2 ! ! D11 D(4,6,9,10) 176.7417 estimate D2E/DX2 ! ! D12 D(4,6,9,11) 59.6666 estimate D2E/DX2 ! ! D13 D(4,6,9,12) -62.0361 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 54.3846 estimate D2E/DX2 ! ! D15 D(7,6,9,11) -62.6905 estimate D2E/DX2 ! ! D16 D(7,6,9,12) 175.6068 estimate D2E/DX2 ! ! D17 D(8,6,9,10) -62.9249 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 180.0 estimate D2E/DX2 ! ! D19 D(8,6,9,12) 58.2973 estimate D2E/DX2 ! ! D20 D(6,9,12,13) 61.0848 estimate D2E/DX2 ! ! D21 D(6,9,12,14) -119.84 estimate D2E/DX2 ! ! D22 D(10,9,12,13) -178.3226 estimate D2E/DX2 ! ! D23 D(10,9,12,14) 0.7526 estimate D2E/DX2 ! ! D24 D(11,9,12,13) -60.3725 estimate D2E/DX2 ! ! D25 D(11,9,12,14) 118.7027 estimate D2E/DX2 ! ! D26 D(9,12,14,15) -179.4492 estimate D2E/DX2 ! ! D27 D(9,12,14,16) 0.641 estimate D2E/DX2 ! ! D28 D(13,12,14,15) -0.4118 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 179.6784 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.818950 0.764180 -3.647793 2 1 0 -1.029761 0.140441 -4.025429 3 1 0 -2.728690 0.779459 -4.217388 4 6 0 -1.675991 1.473610 -2.548073 5 1 0 -2.489826 2.087580 -2.199955 6 6 0 -0.433518 1.503367 -1.691794 7 1 0 0.354635 0.919988 -2.153035 8 1 0 -0.084248 2.529026 -1.608519 9 6 0 -0.702698 0.958027 -0.262526 10 1 0 0.234637 0.948793 0.288153 11 1 0 -1.052411 -0.066219 -0.329359 12 6 0 -1.717783 1.795999 0.474233 13 1 0 -2.692494 1.846210 0.023455 14 6 0 -1.484079 2.428235 1.604870 15 1 0 -2.243194 3.006431 2.096602 16 1 0 -0.523845 2.396236 2.086672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074466 0.000000 3 H 1.073451 1.825254 0.000000 4 C 1.316477 2.092255 2.092040 0.000000 5 H 2.073089 3.042284 2.416251 1.077252 0.000000 6 C 2.508337 2.767476 3.488622 1.509251 2.197256 7 H 2.642545 2.455627 3.713245 2.141493 3.075131 8 H 3.206636 3.527150 4.106124 2.128452 2.516242 9 C 3.569822 3.864564 4.447186 2.537095 2.867638 10 H 4.443306 4.567179 5.395356 3.459784 3.861375 11 H 3.505589 3.701913 4.317621 2.771754 3.194393 12 C 4.250410 4.843676 4.905771 3.039739 2.798634 13 H 3.925804 4.697637 4.373101 2.790137 2.245637 14 C 5.520116 6.094314 6.177879 4.265568 3.950223 15 H 6.181080 6.867720 6.712792 4.923847 4.400627 16 H 6.101229 6.534703 6.871425 4.864108 4.726047 6 7 8 9 10 6 C 0.000000 7 H 1.083632 0.000000 8 H 1.086693 1.754457 0.000000 9 C 1.553274 2.166431 2.159216 0.000000 10 H 2.161983 2.444305 2.489214 1.087165 0.000000 11 H 2.168607 2.505629 3.051047 1.084365 1.751588 12 C 2.535082 3.459024 2.746565 1.508446 2.136428 13 H 2.857025 3.857459 3.151590 2.197713 3.073030 14 C 3.581487 4.447193 3.506501 2.501846 2.622303 15 H 4.459380 5.400127 4.314728 3.483471 3.693780 16 H 3.883578 4.574511 3.723616 2.760284 2.430033 11 12 13 14 15 11 H 0.000000 12 C 2.134557 0.000000 13 H 2.543960 1.075073 0.000000 14 C 3.185887 1.316313 2.073618 0.000000 15 H 4.091995 2.091240 2.417834 1.073484 0.000000 16 H 3.490025 2.094214 3.043424 1.074805 1.824444 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.752004 -0.382664 -0.181879 2 1 0 -3.239812 0.550465 -0.395864 3 1 0 -3.336133 -1.271046 -0.329760 4 6 0 -1.506637 -0.432786 0.241988 5 1 0 -1.050803 -1.387252 0.446146 6 6 0 -0.620517 0.767320 0.470850 7 1 0 -1.179389 1.682337 0.313801 8 1 0 -0.273338 0.761051 1.500572 9 6 0 0.618504 0.758679 -0.465853 10 1 0 1.186906 1.670216 -0.298677 11 1 0 0.287577 0.764806 -1.498469 12 6 0 1.497824 -0.441991 -0.219688 13 1 0 1.034764 -1.397791 -0.386434 14 6 0 2.757740 -0.379640 0.156347 15 1 0 3.346021 -1.264191 0.310818 16 1 0 3.254751 0.557894 0.327274 --------------------------------------------------------------------- Rotational constants (GHZ): 10.2268559 1.6449776 1.5263278 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 216.4172367763 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) = -231.690862530 A.U. after 11 cycles Convg = 0.9182D-08 -V/T = 2.0017 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17231 -11.17211 -11.16821 -11.16804 -11.15807 Alpha occ. eigenvalues -- -11.15788 -1.10050 -1.05149 -0.97707 -0.86580 Alpha occ. eigenvalues -- -0.77831 -0.73718 -0.65461 -0.64318 -0.61293 Alpha occ. eigenvalues -- -0.56696 -0.56028 -0.53072 -0.51455 -0.47267 Alpha occ. eigenvalues -- -0.45851 -0.37206 -0.35334 Alpha virt. eigenvalues -- 0.18315 0.19244 0.27778 0.29715 0.31169 Alpha virt. eigenvalues -- 0.32564 0.33161 0.34391 0.35725 0.37795 Alpha virt. eigenvalues -- 0.38023 0.41067 0.44816 0.49583 0.53656 Alpha virt. eigenvalues -- 0.58227 0.61900 0.84717 0.90646 0.94253 Alpha virt. eigenvalues -- 0.94818 0.98792 1.00901 1.02649 1.02781 Alpha virt. eigenvalues -- 1.09901 1.10188 1.11607 1.11888 1.12926 Alpha virt. eigenvalues -- 1.20045 1.20807 1.26431 1.30842 1.33115 Alpha virt. eigenvalues -- 1.35014 1.37606 1.39525 1.43163 1.43228 Alpha virt. eigenvalues -- 1.43441 1.46789 1.62515 1.65526 1.69440 Alpha virt. eigenvalues -- 1.72996 1.76340 1.99473 2.08964 2.34534 Alpha virt. eigenvalues -- 2.49332 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.190583 0.399773 0.396731 0.545024 -0.041145 -0.077711 2 H 0.399773 0.469427 -0.021562 -0.054966 0.002286 -0.001812 3 H 0.396731 -0.021562 0.466212 -0.051756 -0.001972 0.002565 4 C 0.545024 -0.054966 -0.051756 5.294161 0.397551 0.266772 5 H -0.041145 0.002286 -0.001972 0.397551 0.456733 -0.039900 6 C -0.077711 -0.001812 0.002565 0.266772 -0.039900 5.456144 7 H 0.001380 0.002256 0.000056 -0.049208 0.002111 0.392808 8 H 0.000947 0.000061 -0.000064 -0.048830 -0.000386 0.382322 9 C 0.000866 0.000032 -0.000070 -0.090517 -0.001151 0.250017 10 H -0.000033 -0.000002 0.000001 0.003828 -0.000033 -0.039381 11 H 0.000924 0.000048 -0.000009 -0.000074 0.000304 -0.046388 12 C 0.000146 -0.000001 0.000003 -0.000852 0.001476 -0.090930 13 H 0.000136 0.000000 -0.000003 0.001653 0.000883 -0.001461 14 C -0.000001 0.000000 0.000000 0.000136 0.000120 0.001084 15 H 0.000000 0.000000 0.000000 0.000003 -0.000003 -0.000074 16 H 0.000000 0.000000 0.000000 -0.000001 0.000000 0.000031 7 8 9 10 11 12 1 C 0.001380 0.000947 0.000866 -0.000033 0.000924 0.000146 2 H 0.002256 0.000061 0.000032 -0.000002 0.000048 -0.000001 3 H 0.000056 -0.000064 -0.000070 0.000001 -0.000009 0.000003 4 C -0.049208 -0.048830 -0.090517 0.003828 -0.000074 -0.000852 5 H 0.002111 -0.000386 -0.001151 -0.000033 0.000304 0.001476 6 C 0.392808 0.382322 0.250017 -0.039381 -0.046388 -0.090930 7 H 0.492042 -0.021986 -0.038348 -0.002244 -0.000669 0.003727 8 H -0.021986 0.504186 -0.048114 -0.000728 0.003307 0.000100 9 C -0.038348 -0.048114 5.454725 0.392375 0.382284 0.267755 10 H -0.002244 -0.000728 0.392375 0.496467 -0.022420 -0.050750 11 H -0.000669 0.003307 0.382284 -0.022420 0.501162 -0.047593 12 C 0.003727 0.000100 0.267755 -0.050750 -0.047593 5.294452 13 H -0.000030 0.000352 -0.039487 0.002139 -0.000182 0.397275 14 C -0.000035 0.000861 -0.078819 0.001394 0.000656 0.546015 15 H 0.000001 -0.000009 0.002641 0.000069 -0.000065 -0.051990 16 H -0.000002 0.000046 -0.001890 0.002322 0.000074 -0.054559 13 14 15 16 1 C 0.000136 -0.000001 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H -0.000003 0.000000 0.000000 0.000000 4 C 0.001653 0.000136 0.000003 -0.000001 5 H 0.000883 0.000120 -0.000003 0.000000 6 C -0.001461 0.001084 -0.000074 0.000031 7 H -0.000030 -0.000035 0.000001 -0.000002 8 H 0.000352 0.000861 -0.000009 0.000046 9 C -0.039487 -0.078819 0.002641 -0.001890 10 H 0.002139 0.001394 0.000069 0.002322 11 H -0.000182 0.000656 -0.000065 0.000074 12 C 0.397275 0.546015 -0.051990 -0.054559 13 H 0.454281 -0.040571 -0.001929 0.002242 14 C -0.040571 5.189740 0.396520 0.399815 15 H -0.001929 0.396520 0.466969 -0.021683 16 H 0.002242 0.399815 -0.021683 0.468901 Mulliken atomic charges: 1 1 C -0.417621 2 H 0.204461 3 H 0.209869 4 C -0.212924 5 H 0.223125 6 C -0.454088 7 H 0.218139 8 H 0.227934 9 C -0.452298 10 H 0.216997 11 H 0.228643 12 C -0.214274 13 H 0.224699 14 C -0.416916 15 H 0.209551 16 H 0.204703 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.003291 4 C 0.010202 6 C -0.008014 9 C -0.006659 12 C 0.010425 14 C -0.002663 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 822.3636 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0143 Y= 0.1537 Z= -0.0076 Tot= 0.1545 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.5906 YY= -36.4966 ZZ= -41.8380 XY= 0.0330 XZ= 1.8165 YZ= -0.0849 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3845 YY= 2.4784 ZZ= -2.8629 XY= 0.0330 XZ= 1.8165 YZ= -0.0849 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.5054 YYY= -1.7009 ZZZ= -0.0435 XYY= -0.0462 XXY= 0.2998 XXZ= -0.3916 XZZ= -0.1178 YZZ= 1.6211 YYZ= 0.0459 XYZ= -0.1115 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -858.5329 YYYY= -150.0302 ZZZZ= -84.3739 XXXY= 0.4668 XXXZ= 30.4618 YYYX= 0.0094 YYYZ= -0.1486 ZZZX= 1.1959 ZZZY= -0.1789 XXYY= -159.0123 XXZZ= -183.4640 YYZZ= -42.4837 XXYZ= -0.2829 YYXZ= 2.5485 ZZXY= 0.0295 N-N= 2.164172367763D+02 E-N=-9.710089989769D+02 KE= 2.312863819504D+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 0.000289719 0.000165508 0.000766760 2 1 0.000080138 -0.000026448 -0.000253122 3 1 -0.000001168 -0.000175870 0.000091391 4 6 -0.000668268 -0.000066743 -0.000907555 5 1 0.000890977 -0.000487739 -0.002429280 6 6 -0.001264357 0.000450196 -0.000195261 7 1 -0.000340860 -0.000438043 -0.001067452 8 1 0.000440661 -0.000784784 0.000987183 9 6 0.003855095 0.002406169 0.001111129 10 1 -0.001867248 0.000136836 0.000008857 11 1 -0.000848137 -0.000498114 -0.001977750 12 6 0.000504128 -0.002174192 0.002806424 13 1 -0.000468955 0.000404597 0.001798790 14 6 -0.000514552 0.001194968 -0.000595862 15 1 0.000094774 0.000242639 -0.000043787 16 1 -0.000181947 -0.000348982 -0.000100465 ------------------------------------------------------------------- Cartesian Forces: Max 0.003855095 RMS 0.001146721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006753317 RMS 0.001572909 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00644 0.00654 0.01713 0.01721 Eigenvalues --- 0.03194 0.03194 0.03196 0.03196 0.04156 Eigenvalues --- 0.04157 0.05425 0.05439 0.09173 0.09179 Eigenvalues --- 0.12727 0.12728 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21959 0.21976 Eigenvalues --- 0.22000 0.22000 0.27375 0.31426 0.31507 Eigenvalues --- 0.35142 0.35198 0.35472 0.35559 0.36328 Eigenvalues --- 0.36596 0.36629 0.36671 0.36793 0.36797 Eigenvalues --- 0.62817 0.62859 RFO step: Lambda=-1.53919210D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.10158725 RMS(Int)= 0.00223493 Iteration 2 RMS(Cart)= 0.00368794 RMS(Int)= 0.00010903 Iteration 3 RMS(Cart)= 0.00000420 RMS(Int)= 0.00010901 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010901 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03045 0.00016 0.00000 0.00044 0.00044 2.03089 R2 2.02853 -0.00005 0.00000 -0.00014 -0.00014 2.02839 R3 2.48778 -0.00053 0.00000 -0.00083 -0.00083 2.48695 R4 2.03571 -0.00174 0.00000 -0.00476 -0.00476 2.03095 R5 2.85207 0.00107 0.00000 0.00340 0.00340 2.85548 R6 2.04777 0.00044 0.00000 0.00124 0.00124 2.04901 R7 2.05355 -0.00052 0.00000 -0.00148 -0.00148 2.05207 R8 2.93526 0.00219 0.00000 0.00795 0.00795 2.94321 R9 2.05444 -0.00161 0.00000 -0.00455 -0.00455 2.04989 R10 2.04915 0.00087 0.00000 0.00243 0.00243 2.05158 R11 2.85055 0.00189 0.00000 0.00597 0.00597 2.85652 R12 2.03159 -0.00031 0.00000 -0.00084 -0.00084 2.03075 R13 2.48747 -0.00022 0.00000 -0.00035 -0.00035 2.48712 R14 2.02859 0.00004 0.00000 0.00012 0.00012 2.02871 R15 2.03109 -0.00020 0.00000 -0.00054 -0.00054 2.03055 A1 2.03113 -0.00014 0.00000 -0.00087 -0.00087 2.03026 A2 2.12547 0.00017 0.00000 0.00107 0.00107 2.12654 A3 2.12659 -0.00003 0.00000 -0.00020 -0.00020 2.12638 A4 2.08868 -0.00077 0.00000 -0.00606 -0.00609 2.08259 A5 2.18213 -0.00161 0.00000 -0.00724 -0.00728 2.17486 A6 2.01236 0.00237 0.00000 0.01338 0.01334 2.02570 A7 1.92480 -0.00328 0.00000 -0.02812 -0.02791 1.89689 A8 1.90358 -0.00011 0.00000 0.01678 0.01648 1.92007 A9 1.95247 0.00586 0.00000 0.02841 0.02824 1.98070 A10 1.88280 0.00086 0.00000 -0.00308 -0.00303 1.87978 A11 1.90572 -0.00134 0.00000 -0.01281 -0.01264 1.89308 A12 1.89289 -0.00212 0.00000 -0.00174 -0.00226 1.89063 A13 1.89616 -0.00114 0.00000 -0.00369 -0.00363 1.89254 A14 1.90795 -0.00317 0.00000 -0.01630 -0.01643 1.89153 A15 1.95089 0.00675 0.00000 0.03176 0.03178 1.98267 A16 1.87680 0.00137 0.00000 0.00206 0.00198 1.87878 A17 1.91507 -0.00305 0.00000 -0.01756 -0.01755 1.89752 A18 1.91537 -0.00095 0.00000 0.00255 0.00260 1.91798 A19 2.01669 0.00176 0.00000 0.01093 0.01090 2.02759 A20 2.17350 -0.00002 0.00000 -0.00003 -0.00005 2.17345 A21 2.09288 -0.00174 0.00000 -0.01071 -0.01074 2.08214 A22 2.12540 0.00026 0.00000 0.00162 0.00162 2.12702 A23 2.12864 -0.00035 0.00000 -0.00215 -0.00215 2.12648 A24 2.02914 0.00009 0.00000 0.00054 0.00054 2.02968 D1 -3.14146 -0.00028 0.00000 -0.01199 -0.01194 3.12979 D2 -0.00601 0.00003 0.00000 0.00456 0.00451 -0.00150 D3 0.00330 -0.00032 0.00000 -0.01302 -0.01298 -0.00967 D4 3.13875 0.00000 0.00000 0.00352 0.00348 -3.14096 D5 0.07983 0.00058 0.00000 0.04109 0.04104 0.12087 D6 2.14446 -0.00038 0.00000 0.03086 0.03061 2.17507 D7 -2.04476 0.00059 0.00000 0.05772 0.05792 -1.98684 D8 -3.06767 0.00087 0.00000 0.05693 0.05695 -3.01072 D9 -1.00304 -0.00009 0.00000 0.04670 0.04652 -0.95653 D10 1.09092 0.00088 0.00000 0.07356 0.07383 1.16475 D11 3.08472 -0.00161 0.00000 -0.11307 -0.11310 2.97162 D12 1.04138 -0.00083 0.00000 -0.10434 -0.10445 0.93693 D13 -1.08273 -0.00190 0.00000 -0.11729 -0.11727 -1.20001 D14 0.94919 -0.00042 0.00000 -0.08747 -0.08743 0.86176 D15 -1.09416 0.00036 0.00000 -0.07874 -0.07877 -1.17293 D16 3.06492 -0.00071 0.00000 -0.09169 -0.09160 2.97332 D17 -1.09825 0.00049 0.00000 -0.07569 -0.07568 -1.17392 D18 3.14159 0.00127 0.00000 -0.06696 -0.06702 3.07457 D19 1.01748 0.00020 0.00000 -0.07991 -0.07984 0.93764 D20 1.06613 0.00003 0.00000 0.05546 0.05555 1.12168 D21 -2.09160 0.00026 0.00000 0.06866 0.06882 -2.02278 D22 -3.11232 0.00093 0.00000 0.05967 0.05958 -3.05274 D23 0.01314 0.00117 0.00000 0.07287 0.07284 0.08598 D24 -1.05370 0.00021 0.00000 0.05322 0.05312 -1.00057 D25 2.07175 0.00044 0.00000 0.06642 0.06639 2.13814 D26 -3.13198 -0.00035 0.00000 -0.01330 -0.01326 3.13795 D27 0.01119 -0.00038 0.00000 -0.01425 -0.01420 -0.00301 D28 -0.00719 -0.00007 0.00000 0.00063 0.00058 -0.00660 D29 3.13598 -0.00010 0.00000 -0.00031 -0.00036 3.13562 Item Value Threshold Converged? Maximum Force 0.006753 0.000450 NO RMS Force 0.001573 0.000300 NO Maximum Displacement 0.280533 0.001800 NO RMS Displacement 0.101002 0.001200 NO Predicted change in Energy=-8.660009D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.756256 0.719625 -3.693436 2 1 0 -0.936663 0.096236 -4.001063 3 1 0 -2.629429 0.700171 -4.317403 4 6 0 -1.692077 1.467540 -2.612485 5 1 0 -2.531833 2.084084 -2.348407 6 6 0 -0.496792 1.543638 -1.691192 7 1 0 0.320093 0.985790 -2.135248 8 1 0 -0.173657 2.575016 -1.586121 9 6 0 -0.771161 0.969206 -0.269749 10 1 0 0.172235 0.903524 0.261651 11 1 0 -1.159311 -0.038988 -0.377084 12 6 0 -1.730329 1.805459 0.546113 13 1 0 -2.734095 1.878504 0.169363 14 6 0 -1.414160 2.428326 1.661580 15 1 0 -2.130044 3.014625 2.205882 16 1 0 -0.424735 2.378606 2.077710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074701 0.000000 3 H 1.073380 1.824901 0.000000 4 C 1.316036 2.092671 2.091466 0.000000 5 H 2.066971 3.037660 2.408669 1.074734 0.000000 6 C 2.504841 2.761153 3.486626 1.511052 2.205766 7 H 2.609602 2.419093 3.680090 2.123362 3.063522 8 H 3.223023 3.543794 4.123805 2.141384 2.526477 9 C 3.571321 3.835645 4.461955 2.566093 2.943422 10 H 4.404045 4.477958 5.372003 3.471950 3.939303 11 H 3.453987 3.633329 4.270096 2.747815 3.205833 12 C 4.376469 4.922211 5.067922 3.176853 3.016337 13 H 4.149745 4.878493 4.640096 2.998895 2.534233 14 C 5.631420 6.142653 6.341265 4.389531 4.177044 15 H 6.341033 6.961848 6.939692 5.079562 4.665714 16 H 6.150714 6.513275 6.969597 4.943088 4.910917 6 7 8 9 10 6 C 0.000000 7 H 1.084288 0.000000 8 H 1.085909 1.752418 0.000000 9 C 1.557482 2.161295 2.160665 0.000000 10 H 2.161235 2.402864 2.515510 1.084757 0.000000 11 H 2.161137 2.515938 3.044060 1.085651 1.751949 12 C 2.568209 3.473583 2.749885 1.511606 2.124654 13 H 2.929048 3.928897 3.181618 2.207430 3.066897 14 C 3.586826 4.416384 3.479645 2.504498 2.607963 15 H 4.474204 5.381891 4.289521 3.486983 3.679303 16 H 3.860956 4.499301 3.677672 2.759887 2.414603 11 12 13 14 15 11 H 0.000000 12 C 2.140173 0.000000 13 H 2.540733 1.074627 0.000000 14 C 3.210723 1.316128 2.066699 0.000000 15 H 4.115652 2.092054 2.408954 1.073546 0.000000 16 H 3.522836 2.092572 3.037273 1.074522 1.824563 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.806105 -0.308833 -0.188126 2 1 0 -3.225407 0.655953 -0.408025 3 1 0 -3.449744 -1.153908 -0.342139 4 6 0 -1.572172 -0.446507 0.248230 5 1 0 -1.197526 -1.430023 0.465920 6 6 0 -0.613862 0.697010 0.487581 7 1 0 -1.149158 1.631286 0.360042 8 1 0 -0.244381 0.664798 1.508190 9 6 0 0.609442 0.693800 -0.476405 10 1 0 1.145213 1.629012 -0.353827 11 1 0 0.240912 0.656958 -1.496927 12 6 0 1.567854 -0.449735 -0.234075 13 1 0 1.181227 -1.437194 -0.408047 14 6 0 2.814322 -0.306926 0.163565 15 1 0 3.457722 -1.150843 0.325870 16 1 0 3.244268 0.661097 0.344325 --------------------------------------------------------------------- Rotational constants (GHZ): 10.9782411 1.5701980 1.4817370 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 215.2010948568 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) = -231.691211926 A.U. after 11 cycles Convg = 0.6213D-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 0.000368549 -0.000745832 0.000188219 2 1 -0.000000962 -0.000032741 -0.000111333 3 1 0.000004220 -0.000056632 0.000040597 4 6 -0.000079442 0.001639753 0.002058599 5 1 -0.000969267 0.000350495 0.000607639 6 6 0.000334625 -0.000323952 0.000061642 7 1 0.000760297 -0.000085292 0.000474760 8 1 -0.000536423 -0.000128952 -0.000175610 9 6 0.000542472 -0.000218216 0.000548565 10 1 0.000304486 -0.000360224 -0.000328305 11 1 -0.000385500 0.000203826 -0.000209881 12 6 -0.000090768 -0.000405457 -0.002441759 13 1 -0.000986332 -0.000132752 -0.000680774 14 6 0.000607228 0.000502556 -0.000142234 15 1 0.000014641 -0.000179380 -0.000061270 16 1 0.000112177 -0.000027201 0.000171143 ------------------------------------------------------------------- Cartesian Forces: Max 0.002441759 RMS 0.000645389 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004517327 RMS 0.001065257 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= -3.49D-04 DEPred=-8.66D-04 R= 4.03D-01 Trust test= 4.03D-01 RLast= 3.49D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00285 0.00600 0.00648 0.01696 0.01725 Eigenvalues --- 0.03184 0.03194 0.03195 0.03197 0.03943 Eigenvalues --- 0.04282 0.05406 0.05538 0.09417 0.09430 Eigenvalues --- 0.12885 0.13039 0.15811 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16011 0.21630 0.22000 Eigenvalues --- 0.22006 0.25919 0.29459 0.31452 0.32896 Eigenvalues --- 0.35063 0.35208 0.35453 0.35568 0.36426 Eigenvalues --- 0.36628 0.36670 0.36790 0.36797 0.37226 Eigenvalues --- 0.62831 0.62876 RFO step: Lambda=-1.45958879D-04 EMin= 2.84693552D-03 Quartic linear search produced a step of -0.35573. Iteration 1 RMS(Cart)= 0.05979283 RMS(Int)= 0.00070541 Iteration 2 RMS(Cart)= 0.00117939 RMS(Int)= 0.00003311 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00003311 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03089 0.00005 -0.00016 0.00029 0.00014 2.03103 R2 2.02839 -0.00003 0.00005 -0.00011 -0.00006 2.02833 R3 2.48695 0.00036 0.00030 -0.00002 0.00028 2.48722 R4 2.03095 0.00111 0.00169 -0.00025 0.00144 2.03240 R5 2.85548 -0.00122 -0.00121 -0.00092 -0.00213 2.85335 R6 2.04901 0.00042 -0.00044 0.00134 0.00090 2.04991 R7 2.05207 -0.00030 0.00053 -0.00124 -0.00071 2.05136 R8 2.94321 -0.00266 -0.00283 -0.00257 -0.00540 2.93781 R9 2.04989 0.00013 0.00162 -0.00189 -0.00027 2.04963 R10 2.05158 -0.00003 -0.00086 0.00107 0.00021 2.05179 R11 2.85652 -0.00162 -0.00212 -0.00053 -0.00266 2.85386 R12 2.03075 0.00115 0.00030 0.00163 0.00193 2.03268 R13 2.48712 0.00029 0.00012 0.00013 0.00026 2.48738 R14 2.02871 -0.00014 -0.00004 -0.00019 -0.00023 2.02848 R15 2.03055 0.00017 0.00019 0.00005 0.00024 2.03079 A1 2.03026 -0.00008 0.00031 -0.00071 -0.00040 2.02986 A2 2.12654 0.00012 -0.00038 0.00099 0.00061 2.12715 A3 2.12638 -0.00005 0.00007 -0.00028 -0.00021 2.12617 A4 2.08259 0.00056 0.00217 -0.00102 0.00114 2.08373 A5 2.17486 -0.00087 0.00259 -0.00590 -0.00332 2.17153 A6 2.02570 0.00031 -0.00474 0.00698 0.00222 2.02792 A7 1.89689 0.00225 0.00993 -0.00106 0.00881 1.90569 A8 1.92007 0.00049 -0.00586 0.00315 -0.00265 1.91742 A9 1.98070 -0.00417 -0.01005 -0.00015 -0.01015 1.97056 A10 1.87978 -0.00050 0.00108 0.00099 0.00204 1.88182 A11 1.89308 0.00068 0.00450 -0.00245 0.00201 1.89509 A12 1.89063 0.00139 0.00080 -0.00048 0.00047 1.89111 A13 1.89254 0.00096 0.00129 0.00279 0.00409 1.89662 A14 1.89153 0.00125 0.00584 -0.00790 -0.00207 1.88945 A15 1.98267 -0.00452 -0.01131 0.00017 -0.01117 1.97151 A16 1.87878 -0.00050 -0.00070 0.00411 0.00343 1.88221 A17 1.89752 0.00214 0.00624 0.00283 0.00909 1.90661 A18 1.91798 0.00083 -0.00093 -0.00168 -0.00269 1.91529 A19 2.02759 -0.00010 -0.00388 0.00434 0.00046 2.02806 A20 2.17345 -0.00052 0.00002 -0.00156 -0.00154 2.17191 A21 2.08214 0.00063 0.00382 -0.00275 0.00107 2.08322 A22 2.12702 -0.00015 -0.00057 0.00014 -0.00043 2.12658 A23 2.12648 0.00016 0.00077 -0.00036 0.00040 2.12689 A24 2.02968 -0.00001 -0.00019 0.00022 0.00003 2.02971 D1 3.12979 0.00017 0.00425 0.00177 0.00599 3.13578 D2 -0.00150 -0.00023 -0.00161 -0.00634 -0.00793 -0.00943 D3 -0.00967 0.00015 0.00462 0.00082 0.00541 -0.00426 D4 -3.14096 -0.00026 -0.00124 -0.00729 -0.00851 3.13371 D5 0.12087 -0.00018 -0.01460 0.02629 0.01170 0.13257 D6 2.17507 0.00082 -0.01089 0.02867 0.01786 2.19292 D7 -1.98684 0.00008 -0.02060 0.03025 0.00960 -1.97725 D8 -3.01072 -0.00057 -0.02026 0.01846 -0.00182 -3.01254 D9 -0.95653 0.00043 -0.01655 0.02083 0.00434 -0.95219 D10 1.16475 -0.00031 -0.02626 0.02242 -0.00392 1.16083 D11 2.97162 0.00086 0.04023 0.03016 0.07041 3.04203 D12 0.93693 0.00026 0.03715 0.02806 0.06526 1.00219 D13 -1.20001 0.00132 0.04172 0.03585 0.07754 -1.12246 D14 0.86176 0.00023 0.03110 0.03333 0.06442 0.92618 D15 -1.17293 -0.00037 0.02802 0.03123 0.05928 -1.11365 D16 2.97332 0.00069 0.03258 0.03902 0.07156 3.04488 D17 -1.17392 -0.00029 0.02692 0.03374 0.06066 -1.11326 D18 3.07457 -0.00089 0.02384 0.03164 0.05551 3.13009 D19 0.93764 0.00017 0.02840 0.03943 0.06780 1.00543 D20 1.12168 -0.00017 -0.01976 0.02592 0.00615 1.12784 D21 -2.02278 -0.00003 -0.02448 0.03711 0.01259 -2.01019 D22 -3.05274 -0.00039 -0.02119 0.03160 0.01043 -3.04231 D23 0.08598 -0.00025 -0.02591 0.04278 0.01687 0.10284 D24 -1.00057 0.00074 -0.01890 0.03726 0.01838 -0.98219 D25 2.13814 0.00088 -0.02362 0.04844 0.02482 2.16296 D26 3.13795 0.00002 0.00472 -0.00673 -0.00203 3.13592 D27 -0.00301 -0.00014 0.00505 -0.01048 -0.00544 -0.00846 D28 -0.00660 0.00017 -0.00021 0.00479 0.00460 -0.00201 D29 3.13562 0.00000 0.00013 0.00104 0.00119 3.13681 Item Value Threshold Converged? Maximum Force 0.004517 0.000450 NO RMS Force 0.001065 0.000300 NO Maximum Displacement 0.138024 0.001800 NO RMS Displacement 0.060158 0.001200 NO Predicted change in Energy=-1.674389D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.792169 0.744908 -3.654856 2 1 0 -1.000088 0.095630 -3.980713 3 1 0 -2.681626 0.748631 -4.255628 4 6 0 -1.677777 1.495437 -2.579702 5 1 0 -2.493752 2.134752 -2.293071 6 6 0 -0.459783 1.529057 -1.687941 7 1 0 0.334434 0.950260 -2.147207 8 1 0 -0.108056 2.550595 -1.582433 9 6 0 -0.733008 0.956394 -0.268695 10 1 0 0.203650 0.919191 0.276904 11 1 0 -1.095836 -0.061251 -0.376559 12 6 0 -1.732750 1.774039 0.514037 13 1 0 -2.733062 1.805464 0.119815 14 6 0 -1.453139 2.434048 1.618012 15 1 0 -2.196383 3.007279 2.138813 16 1 0 -0.468872 2.426929 2.049335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074773 0.000000 3 H 1.073348 1.824708 0.000000 4 C 1.316183 2.093216 2.091450 0.000000 5 H 2.068416 3.039274 2.410033 1.075498 0.000000 6 C 2.501779 2.757434 3.484059 1.509925 2.206825 7 H 2.614884 2.423445 3.685474 2.129146 3.069680 8 H 3.223613 3.546029 4.125083 2.138206 2.523782 9 C 3.554242 3.819859 4.442512 2.554194 2.930332 10 H 4.412755 4.500505 5.375664 3.468721 3.918972 11 H 3.447027 3.608837 4.268233 2.759668 3.232586 12 C 4.294451 4.853517 4.970064 3.106744 2.930715 13 H 4.032146 4.768759 4.501561 2.914985 2.446982 14 C 5.547186 6.084338 6.232933 4.307232 4.058204 15 H 6.232842 6.881673 6.798958 4.981867 4.526735 16 H 6.092463 6.486804 6.889523 4.874126 4.800208 6 7 8 9 10 6 C 0.000000 7 H 1.084764 0.000000 8 H 1.085534 1.753807 0.000000 9 C 1.554623 2.160619 2.158228 0.000000 10 H 2.161643 2.427835 2.493146 1.084615 0.000000 11 H 2.157166 2.490786 3.041641 1.085762 1.754122 12 C 2.555224 3.469018 2.763667 1.510199 2.129940 13 H 2.917565 3.909003 3.216136 2.207279 3.071553 14 C 3.568625 4.424242 3.473569 2.502342 2.615016 15 H 4.454769 5.385753 4.291544 3.484780 3.686051 16 H 3.843630 4.520710 3.651742 2.757808 2.422203 11 12 13 14 15 11 H 0.000000 12 C 2.137080 0.000000 13 H 2.532099 1.075650 0.000000 14 C 3.214419 1.316265 2.068312 0.000000 15 H 4.117545 2.091825 2.410132 1.073424 0.000000 16 H 3.531159 2.093034 3.039049 1.074650 1.824584 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.763651 -0.350773 -0.191459 2 1 0 -3.207684 0.595574 -0.441254 3 1 0 -3.379481 -1.217961 -0.335733 4 6 0 -1.533485 -0.441790 0.267609 5 1 0 -1.130829 -1.409163 0.510000 6 6 0 -0.613768 0.736070 0.483572 7 1 0 -1.169628 1.655067 0.331329 8 1 0 -0.246942 0.735063 1.505248 9 6 0 0.609569 0.732371 -0.475745 10 1 0 1.165586 1.652600 -0.332866 11 1 0 0.240982 0.721520 -1.496972 12 6 0 1.529336 -0.444527 -0.252950 13 1 0 1.116029 -1.415954 -0.459176 14 6 0 2.771661 -0.348566 0.171283 15 1 0 3.387754 -1.214861 0.320289 16 1 0 3.226244 0.601398 0.385278 --------------------------------------------------------------------- Rotational constants (GHZ): 10.3958371 1.6187939 1.5160212 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 215.9358767163 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) = -231.691428557 A.U. after 11 cycles Convg = 0.2013D-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 -0.000074772 -0.000448757 -0.000039330 2 1 -0.000014549 0.000072539 -0.000031523 3 1 -0.000012234 -0.000022432 -0.000091401 4 6 -0.000075900 -0.000016731 0.000646505 5 1 0.000079053 0.000315609 0.000060366 6 6 0.000468715 0.000392845 -0.000045802 7 1 0.000126715 0.000227414 0.000050848 8 1 -0.000219800 0.000119163 0.000026019 9 6 -0.000531177 -0.000653639 0.000083487 10 1 0.000003811 -0.000220707 0.000021687 11 1 -0.000106357 0.000078032 -0.000060135 12 6 0.000160461 0.000361534 -0.000688673 13 1 -0.000030752 -0.000489403 -0.000021811 14 6 0.000188823 0.000275558 0.000027033 15 1 0.000012074 0.000008804 0.000006421 16 1 0.000025888 0.000000173 0.000056308 ------------------------------------------------------------------- Cartesian Forces: Max 0.000688673 RMS 0.000251737 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001209407 RMS 0.000278987 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -2.17D-04 DEPred=-1.67D-04 R= 1.29D+00 SS= 1.41D+00 RLast= 2.06D-01 DXNew= 5.0454D-01 6.1680D-01 Trust test= 1.29D+00 RLast= 2.06D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00245 0.00523 0.00648 0.01706 0.01764 Eigenvalues --- 0.03181 0.03195 0.03195 0.03200 0.04062 Eigenvalues --- 0.04426 0.05426 0.05498 0.09325 0.09382 Eigenvalues --- 0.12816 0.12942 0.15946 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16026 0.21807 0.21997 Eigenvalues --- 0.22013 0.23998 0.28544 0.31463 0.31751 Eigenvalues --- 0.35067 0.35217 0.35457 0.35591 0.36393 Eigenvalues --- 0.36629 0.36670 0.36785 0.36795 0.37044 Eigenvalues --- 0.62820 0.62851 RFO step: Lambda=-9.04975248D-05 EMin= 2.44871580D-03 Quartic linear search produced a step of 0.13533. Iteration 1 RMS(Cart)= 0.02248182 RMS(Int)= 0.00017251 Iteration 2 RMS(Cart)= 0.00026082 RMS(Int)= 0.00000399 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000399 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03103 -0.00004 0.00002 -0.00011 -0.00009 2.03093 R2 2.02833 0.00006 -0.00001 0.00019 0.00018 2.02851 R3 2.48722 0.00037 0.00004 0.00067 0.00070 2.48793 R4 2.03240 0.00014 0.00020 0.00020 0.00039 2.03279 R5 2.85335 -0.00024 -0.00029 -0.00078 -0.00107 2.85228 R6 2.04991 -0.00005 0.00012 -0.00004 0.00008 2.04999 R7 2.05136 0.00004 -0.00010 0.00001 -0.00009 2.05127 R8 2.93781 -0.00024 -0.00073 -0.00074 -0.00147 2.93634 R9 2.04963 0.00002 -0.00004 -0.00027 -0.00031 2.04932 R10 2.05179 -0.00003 0.00003 0.00008 0.00011 2.05190 R11 2.85386 -0.00047 -0.00036 -0.00151 -0.00187 2.85199 R12 2.03268 0.00002 0.00026 0.00010 0.00036 2.03305 R13 2.48738 0.00027 0.00003 0.00050 0.00054 2.48792 R14 2.02848 0.00000 -0.00003 0.00000 -0.00004 2.02844 R15 2.03079 0.00005 0.00003 0.00013 0.00016 2.03095 A1 2.02986 -0.00005 -0.00005 -0.00048 -0.00054 2.02933 A2 2.12715 -0.00003 0.00008 -0.00012 -0.00004 2.12711 A3 2.12617 0.00008 -0.00003 0.00060 0.00057 2.12674 A4 2.08373 0.00019 0.00015 0.00105 0.00120 2.08492 A5 2.17153 0.00001 -0.00045 -0.00063 -0.00108 2.17045 A6 2.02792 -0.00020 0.00030 -0.00042 -0.00012 2.02780 A7 1.90569 0.00047 0.00119 0.00209 0.00328 1.90898 A8 1.91742 0.00019 -0.00036 0.00006 -0.00031 1.91711 A9 1.97056 -0.00115 -0.00137 -0.00532 -0.00670 1.96386 A10 1.88182 -0.00016 0.00028 0.00097 0.00124 1.88306 A11 1.89509 0.00028 0.00027 0.00124 0.00152 1.89661 A12 1.89111 0.00040 0.00006 0.00123 0.00128 1.89238 A13 1.89662 0.00025 0.00055 0.00048 0.00104 1.89766 A14 1.88945 0.00045 -0.00028 0.00157 0.00128 1.89073 A15 1.97151 -0.00121 -0.00151 -0.00540 -0.00692 1.96459 A16 1.88221 -0.00018 0.00046 0.00112 0.00159 1.88380 A17 1.90661 0.00042 0.00123 0.00109 0.00232 1.90893 A18 1.91529 0.00030 -0.00036 0.00140 0.00102 1.91631 A19 2.02806 -0.00031 0.00006 -0.00154 -0.00148 2.02658 A20 2.17191 0.00002 -0.00021 0.00006 -0.00015 2.17176 A21 2.08322 0.00029 0.00015 0.00149 0.00163 2.08485 A22 2.12658 0.00000 -0.00006 0.00008 0.00002 2.12660 A23 2.12689 0.00004 0.00005 0.00013 0.00018 2.12707 A24 2.02971 -0.00003 0.00000 -0.00021 -0.00020 2.02951 D1 3.13578 -0.00005 0.00081 -0.00250 -0.00169 3.13409 D2 -0.00943 -0.00006 -0.00107 -0.00239 -0.00346 -0.01290 D3 -0.00426 0.00003 0.00073 0.00052 0.00126 -0.00300 D4 3.13371 0.00002 -0.00115 0.00064 -0.00051 3.13320 D5 0.13257 0.00004 0.00158 0.02606 0.02764 0.16021 D6 2.19292 0.00025 0.00242 0.02851 0.03092 2.22384 D7 -1.97725 0.00012 0.00130 0.02652 0.02783 -1.94942 D8 -3.01254 0.00004 -0.00025 0.02617 0.02592 -2.98662 D9 -0.95219 0.00024 0.00059 0.02862 0.02920 -0.92298 D10 1.16083 0.00011 -0.00053 0.02664 0.02611 1.18694 D11 3.04203 0.00014 0.00953 -0.00968 -0.00015 3.04188 D12 1.00219 -0.00002 0.00883 -0.01213 -0.00330 0.99889 D13 -1.12246 0.00007 0.01049 -0.01149 -0.00100 -1.12347 D14 0.92618 0.00010 0.00872 -0.00973 -0.00101 0.92518 D15 -1.11365 -0.00006 0.00802 -0.01218 -0.00416 -1.11781 D16 3.04488 0.00003 0.00968 -0.01154 -0.00186 3.04302 D17 -1.11326 -0.00008 0.00821 -0.01222 -0.00401 -1.11727 D18 3.13009 -0.00025 0.00751 -0.01467 -0.00716 3.12293 D19 1.00543 -0.00016 0.00917 -0.01404 -0.00486 1.00057 D20 1.12784 0.00027 0.00083 0.03969 0.04052 1.16836 D21 -2.01019 0.00022 0.00170 0.03771 0.03942 -1.97077 D22 -3.04231 0.00008 0.00141 0.03748 0.03889 -3.00342 D23 0.10284 0.00004 0.00228 0.03551 0.03779 0.14064 D24 -0.98219 0.00029 0.00249 0.04031 0.04280 -0.93939 D25 2.16296 0.00025 0.00336 0.03834 0.04170 2.20467 D26 3.13592 0.00002 -0.00028 0.00043 0.00015 3.13607 D27 -0.00846 0.00000 -0.00074 -0.00036 -0.00110 -0.00955 D28 -0.00201 -0.00003 0.00062 -0.00160 -0.00098 -0.00298 D29 3.13681 -0.00004 0.00016 -0.00238 -0.00222 3.13458 Item Value Threshold Converged? Maximum Force 0.001209 0.000450 NO RMS Force 0.000279 0.000300 YES Maximum Displacement 0.081260 0.001800 NO RMS Displacement 0.022538 0.001200 NO Predicted change in Energy=-4.918480D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.796066 0.747851 -3.638958 2 1 0 -1.011581 0.086702 -3.959108 3 1 0 -2.685289 0.756245 -4.240202 4 6 0 -1.671694 1.508777 -2.571793 5 1 0 -2.479113 2.161538 -2.290505 6 6 0 -0.453273 1.534582 -1.681314 7 1 0 0.343858 0.963620 -2.145420 8 1 0 -0.105869 2.555999 -1.561734 9 6 0 -0.733413 0.942945 -0.272087 10 1 0 0.199838 0.897817 0.278407 11 1 0 -1.098876 -0.072183 -0.394379 12 6 0 -1.736366 1.756705 0.508674 13 1 0 -2.741943 1.762463 0.126286 14 6 0 -1.453900 2.440783 1.597504 15 1 0 -2.200095 3.010388 2.118027 16 1 0 -0.464432 2.457129 2.016715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074724 0.000000 3 H 1.073444 1.824445 0.000000 4 C 1.316555 2.093488 2.092192 0.000000 5 H 2.069634 3.040202 2.412193 1.075707 0.000000 6 C 2.500881 2.756159 3.483620 1.509361 2.206404 7 H 2.618490 2.428099 3.688746 2.131066 3.070053 8 H 3.231257 3.558813 4.131188 2.137452 2.513761 9 C 3.535974 3.795346 4.426129 2.547388 2.933675 10 H 4.399076 4.481292 5.363005 3.464036 3.920852 11 H 3.418453 3.569336 4.241858 2.751125 3.238805 12 C 4.268981 4.824448 4.945018 3.091105 2.924204 13 H 4.012628 4.742655 4.481284 2.913661 2.463579 14 C 5.513949 6.050891 6.199420 4.277746 4.030590 15 H 6.198805 6.847779 6.763406 4.952621 4.498173 16 H 6.056526 6.452035 6.853774 4.838518 4.764290 6 7 8 9 10 6 C 0.000000 7 H 1.084808 0.000000 8 H 1.085487 1.754599 0.000000 9 C 1.553844 2.161091 2.158458 0.000000 10 H 2.161603 2.428993 2.495825 1.084452 0.000000 11 H 2.157475 2.494096 3.042388 1.085819 1.755050 12 C 2.547885 3.464178 2.753903 1.509208 2.130633 13 H 2.925297 3.914201 3.229241 2.205562 3.069988 14 C 3.545858 4.407202 3.436750 2.501598 2.618323 15 H 4.434454 5.370096 4.258274 3.483981 3.688745 16 H 3.811382 4.495249 3.597727 2.757484 2.427843 11 12 13 14 15 11 H 0.000000 12 C 2.136990 0.000000 13 H 2.517278 1.075843 0.000000 14 C 3.226242 1.316549 2.069699 0.000000 15 H 4.126391 2.092076 2.412042 1.073406 0.000000 16 H 3.551522 2.093465 3.040285 1.074733 1.824523 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.747829 -0.354841 -0.193524 2 1 0 -3.189614 0.588936 -0.456474 3 1 0 -3.363018 -1.223147 -0.334478 4 6 0 -1.522311 -0.440989 0.279763 5 1 0 -1.121128 -1.405380 0.536955 6 6 0 -0.605652 0.739463 0.490571 7 1 0 -1.164190 1.658623 0.349191 8 1 0 -0.225078 0.733506 1.507139 9 6 0 0.602745 0.736521 -0.486261 10 1 0 1.161480 1.656165 -0.351704 11 1 0 0.220382 0.723250 -1.502443 12 6 0 1.519572 -0.442558 -0.269672 13 1 0 1.111128 -1.409566 -0.505271 14 6 0 2.753392 -0.353254 0.180897 15 1 0 3.368239 -1.221375 0.324175 16 1 0 3.202300 0.592937 0.422261 --------------------------------------------------------------------- Rotational constants (GHZ): 10.2304053 1.6357171 1.5328004 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 216.2446770175 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) = -231.691496221 A.U. after 10 cycles Convg = 0.8380D-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 -0.000189137 0.000079207 0.000073255 2 1 0.000031959 0.000026553 0.000023769 3 1 -0.000039762 -0.000073998 0.000050625 4 6 -0.000044549 -0.000244845 -0.000562000 5 1 0.000175677 0.000115967 0.000018911 6 6 0.000348654 0.000137505 -0.000243306 7 1 -0.000073006 0.000211699 -0.000117701 8 1 -0.000061529 -0.000052921 0.000166868 9 6 -0.000145209 -0.000313344 0.000129048 10 1 0.000035828 -0.000182166 0.000176755 11 1 0.000102190 0.000231368 -0.000058975 12 6 -0.000211829 0.000116805 0.000520526 13 1 0.000115464 -0.000185706 0.000076398 14 6 -0.000052756 0.000072859 -0.000210239 15 1 0.000019874 0.000118915 -0.000050399 16 1 -0.000011870 -0.000057898 0.000006467 ------------------------------------------------------------------- Cartesian Forces: Max 0.000562000 RMS 0.000177069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000637279 RMS 0.000135706 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -6.77D-05 DEPred=-4.92D-05 R= 1.38D+00 SS= 1.41D+00 RLast= 1.21D-01 DXNew= 8.4853D-01 3.6366D-01 Trust test= 1.38D+00 RLast= 1.21D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 0 Eigenvalues --- 0.00172 0.00327 0.00648 0.01716 0.01801 Eigenvalues --- 0.03173 0.03195 0.03202 0.03243 0.04123 Eigenvalues --- 0.04424 0.05438 0.05589 0.09263 0.09378 Eigenvalues --- 0.12782 0.13029 0.15987 0.15999 0.16000 Eigenvalues --- 0.16000 0.16033 0.16163 0.21876 0.21994 Eigenvalues --- 0.22048 0.24330 0.29771 0.31468 0.34314 Eigenvalues --- 0.35167 0.35233 0.35562 0.35914 0.36430 Eigenvalues --- 0.36630 0.36677 0.36790 0.36804 0.39320 Eigenvalues --- 0.62841 0.63390 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-5.06985493D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.65347 -0.65347 Iteration 1 RMS(Cart)= 0.03757877 RMS(Int)= 0.00050780 Iteration 2 RMS(Cart)= 0.00098427 RMS(Int)= 0.00000423 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000422 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03093 0.00000 -0.00006 0.00008 0.00002 2.03096 R2 2.02851 0.00000 0.00012 -0.00003 0.00009 2.02861 R3 2.48793 -0.00012 0.00046 -0.00039 0.00007 2.48800 R4 2.03279 -0.00006 0.00026 -0.00036 -0.00010 2.03269 R5 2.85228 0.00029 -0.00070 0.00140 0.00071 2.85298 R6 2.04999 -0.00011 0.00005 -0.00021 -0.00015 2.04984 R7 2.05127 -0.00005 -0.00006 -0.00056 -0.00061 2.05066 R8 2.93634 0.00064 -0.00096 0.00339 0.00242 2.93876 R9 2.04932 0.00013 -0.00020 0.00016 -0.00004 2.04928 R10 2.05190 -0.00024 0.00007 -0.00090 -0.00082 2.05108 R11 2.85199 0.00031 -0.00122 0.00167 0.00044 2.85243 R12 2.03305 -0.00014 0.00024 -0.00024 0.00000 2.03305 R13 2.48792 -0.00015 0.00035 -0.00042 -0.00007 2.48785 R14 2.02844 0.00002 -0.00002 0.00007 0.00005 2.02849 R15 2.03095 -0.00001 0.00010 -0.00004 0.00006 2.03101 A1 2.02933 0.00003 -0.00035 0.00016 -0.00019 2.02913 A2 2.12711 -0.00006 -0.00003 -0.00040 -0.00042 2.12669 A3 2.12674 0.00004 0.00037 0.00025 0.00062 2.12736 A4 2.08492 -0.00001 0.00078 -0.00001 0.00076 2.08569 A5 2.17045 0.00031 -0.00071 0.00096 0.00024 2.17069 A6 2.02780 -0.00030 -0.00008 -0.00097 -0.00106 2.02675 A7 1.90898 -0.00012 0.00215 -0.00134 0.00080 1.90978 A8 1.91711 0.00006 -0.00020 0.00096 0.00075 1.91786 A9 1.96386 0.00007 -0.00438 0.00116 -0.00322 1.96063 A10 1.88306 0.00000 0.00081 -0.00013 0.00068 1.88374 A11 1.89661 0.00014 0.00099 0.00184 0.00284 1.89945 A12 1.89238 -0.00015 0.00084 -0.00252 -0.00170 1.89069 A13 1.89766 0.00007 0.00068 0.00166 0.00234 1.90000 A14 1.89073 -0.00002 0.00084 -0.00227 -0.00144 1.88929 A15 1.96459 0.00000 -0.00452 0.00094 -0.00359 1.96100 A16 1.88380 -0.00005 0.00104 -0.00046 0.00058 1.88438 A17 1.90893 -0.00005 0.00152 0.00003 0.00154 1.91047 A18 1.91631 0.00004 0.00067 0.00005 0.00070 1.91702 A19 2.02658 -0.00015 -0.00097 -0.00015 -0.00113 2.02545 A20 2.17176 0.00012 -0.00010 0.00049 0.00038 2.17214 A21 2.08485 0.00003 0.00107 -0.00037 0.00068 2.08553 A22 2.12660 0.00004 0.00001 0.00041 0.00042 2.12703 A23 2.12707 -0.00004 0.00012 -0.00057 -0.00046 2.12661 A24 2.02951 0.00001 -0.00013 0.00017 0.00004 2.02954 D1 3.13409 0.00000 -0.00111 0.00180 0.00069 3.13478 D2 -0.01290 -0.00003 -0.00226 -0.00410 -0.00636 -0.01926 D3 -0.00300 -0.00007 0.00082 -0.00234 -0.00151 -0.00451 D4 3.13320 -0.00010 -0.00034 -0.00823 -0.00857 3.12463 D5 0.16021 0.00016 0.01806 0.02686 0.04492 0.20513 D6 2.22384 0.00012 0.02021 0.02646 0.04667 2.27051 D7 -1.94942 0.00002 0.01819 0.02470 0.04288 -1.90654 D8 -2.98662 0.00012 0.01694 0.02114 0.03808 -2.94854 D9 -0.92298 0.00009 0.01908 0.02074 0.03983 -0.88315 D10 1.18694 -0.00001 0.01706 0.01898 0.03605 1.22299 D11 3.04188 -0.00002 -0.00010 0.01501 0.01491 3.05678 D12 0.99889 0.00001 -0.00216 0.01589 0.01374 1.01263 D13 -1.12347 -0.00003 -0.00066 0.01680 0.01614 -1.10733 D14 0.92518 -0.00001 -0.00066 0.01468 0.01402 0.93920 D15 -1.11781 0.00002 -0.00272 0.01557 0.01285 -1.10496 D16 3.04302 -0.00002 -0.00122 0.01647 0.01526 3.05827 D17 -1.11727 -0.00001 -0.00262 0.01522 0.01260 -1.10467 D18 3.12293 0.00003 -0.00468 0.01610 0.01143 3.13436 D19 1.00057 -0.00001 -0.00318 0.01701 0.01383 1.01440 D20 1.16836 0.00006 0.02648 0.02540 0.05189 1.22025 D21 -1.97077 0.00013 0.02576 0.03584 0.06160 -1.90917 D22 -3.00342 0.00012 0.02541 0.02815 0.05356 -2.94986 D23 0.14064 0.00019 0.02470 0.03858 0.06327 0.20390 D24 -0.93939 0.00005 0.02797 0.02763 0.05561 -0.88379 D25 2.20467 0.00013 0.02725 0.03807 0.06532 2.26998 D26 3.13607 -0.00015 0.00010 -0.01134 -0.01125 3.12482 D27 -0.00955 -0.00009 -0.00072 -0.00877 -0.00949 -0.01904 D28 -0.00298 -0.00007 -0.00064 -0.00058 -0.00122 -0.00420 D29 3.13458 -0.00001 -0.00145 0.00199 0.00054 3.13512 Item Value Threshold Converged? Maximum Force 0.000637 0.000450 NO RMS Force 0.000136 0.000300 YES Maximum Displacement 0.144455 0.001800 NO RMS Displacement 0.037956 0.001200 NO Predicted change in Energy=-3.454946D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.808037 0.757461 -3.616497 2 1 0 -1.042237 0.070564 -3.927593 3 1 0 -2.700050 0.776495 -4.213437 4 6 0 -1.659038 1.533777 -2.563622 5 1 0 -2.447666 2.212096 -2.289796 6 6 0 -0.439480 1.538259 -1.673704 7 1 0 0.355093 0.972126 -2.147817 8 1 0 -0.087825 2.555391 -1.534564 9 6 0 -0.726926 0.924433 -0.274057 10 1 0 0.201020 0.876595 0.285064 11 1 0 -1.085537 -0.090244 -0.415067 12 6 0 -1.743172 1.723180 0.505471 13 1 0 -2.754390 1.686021 0.140098 14 6 0 -1.463827 2.450322 1.566809 15 1 0 -2.217862 3.014979 2.081440 16 1 0 -0.468282 2.509909 1.967386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074737 0.000000 3 H 1.073493 1.824388 0.000000 4 C 1.316592 2.093288 2.092623 0.000000 5 H 2.070078 3.040357 2.413513 1.075654 0.000000 6 C 2.501408 2.756349 3.484352 1.509734 2.206000 7 H 2.623401 2.435764 3.693096 2.131916 3.068084 8 H 3.244399 3.579365 4.143012 2.138075 2.501414 9 C 3.516901 3.765215 4.408381 2.546025 2.946562 10 H 4.390067 4.465630 5.353760 3.465071 3.927977 11 H 3.389656 3.516471 4.217286 2.753659 3.266615 12 C 4.234082 4.782731 4.907130 3.076083 2.923845 13 H 3.983694 4.699711 4.447860 2.921143 2.505039 14 C 5.463600 6.002453 6.143386 4.235401 3.987242 15 H 6.142542 6.794126 6.698417 4.907427 4.450295 16 H 6.003813 6.405513 6.796181 4.785474 4.704280 6 7 8 9 10 6 C 0.000000 7 H 1.084729 0.000000 8 H 1.085162 1.754703 0.000000 9 C 1.555127 2.164259 2.158090 0.000000 10 H 2.164443 2.439626 2.492556 1.084430 0.000000 11 H 2.157216 2.491278 3.041067 1.085383 1.755048 12 C 2.546098 3.465074 2.755811 1.509442 2.131940 13 H 2.944575 3.925951 3.266629 2.205029 3.067676 14 C 3.518817 4.392264 3.394545 2.502028 2.625110 15 H 4.409586 5.355367 4.221820 3.484485 3.694678 16 H 3.768616 4.469633 3.522850 2.757661 2.438419 11 12 13 14 15 11 H 0.000000 12 C 2.137377 0.000000 13 H 2.499680 1.075844 0.000000 14 C 3.244289 1.316513 2.070076 0.000000 15 H 4.142115 2.092307 2.413047 1.073430 0.000000 16 H 3.580207 2.093198 3.040404 1.074765 1.824591 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.724095 -0.368384 -0.198228 2 1 0 -3.163823 0.567509 -0.491150 3 1 0 -3.332436 -1.242304 -0.334508 4 6 0 -1.508278 -0.438385 0.302073 5 1 0 -1.107645 -1.394640 0.588607 6 6 0 -0.597608 0.749685 0.498203 7 1 0 -1.164596 1.664720 0.364518 8 1 0 -0.200216 0.747415 1.507981 9 6 0 0.596991 0.749396 -0.497464 10 1 0 1.163040 1.665004 -0.366159 11 1 0 0.198116 0.744210 -1.506884 12 6 0 1.508178 -0.437794 -0.300655 13 1 0 1.105796 -1.394365 -0.584380 14 6 0 2.725227 -0.368266 0.196502 15 1 0 3.332682 -1.242758 0.332565 16 1 0 3.166594 0.567698 0.486823 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9061131 1.6597164 1.5553069 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 216.5219154928 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) = -231.691528181 A.U. after 11 cycles Convg = 0.1657D-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 -0.000083695 0.000048242 0.000132221 2 1 0.000046983 -0.000005454 -0.000000399 3 1 0.000055687 0.000104608 -0.000002165 4 6 -0.000162952 -0.000382047 -0.000334538 5 1 0.000107058 0.000080830 0.000059920 6 6 0.000137325 0.000211541 -0.000061373 7 1 -0.000048946 -0.000012546 0.000130692 8 1 -0.000009500 0.000052226 0.000034329 9 6 -0.000203767 -0.000394245 -0.000106175 10 1 0.000148757 0.000020342 -0.000033165 11 1 0.000095973 0.000046236 0.000074143 12 6 -0.000252658 0.000450858 0.000129958 13 1 0.000117833 -0.000097944 0.000047746 14 6 0.000060861 -0.000029537 -0.000143839 15 1 -0.000019938 -0.000080878 0.000049025 16 1 0.000010979 -0.000012232 0.000023621 ------------------------------------------------------------------- Cartesian Forces: Max 0.000450858 RMS 0.000146772 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000232684 RMS 0.000084276 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.20D-05 DEPred=-3.45D-05 R= 9.25D-01 SS= 1.41D+00 RLast= 1.82D-01 DXNew= 8.4853D-01 5.4684D-01 Trust test= 9.25D-01 RLast= 1.82D-01 DXMaxT set to 5.47D-01 ITU= 1 1 1 0 0 Eigenvalues --- 0.00178 0.00321 0.00648 0.01716 0.01879 Eigenvalues --- 0.03172 0.03195 0.03204 0.03321 0.04202 Eigenvalues --- 0.04601 0.05447 0.05571 0.09235 0.09338 Eigenvalues --- 0.12795 0.13042 0.15999 0.16000 0.16000 Eigenvalues --- 0.16017 0.16039 0.16372 0.21991 0.22060 Eigenvalues --- 0.22534 0.24468 0.29338 0.31476 0.33534 Eigenvalues --- 0.35199 0.35238 0.35566 0.35859 0.36414 Eigenvalues --- 0.36631 0.36679 0.36791 0.36809 0.37771 Eigenvalues --- 0.62847 0.63367 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.24996613D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.87876 0.20542 -0.08418 Iteration 1 RMS(Cart)= 0.00331851 RMS(Int)= 0.00000287 Iteration 2 RMS(Cart)= 0.00000484 RMS(Int)= 0.00000052 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000052 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03096 0.00004 -0.00001 0.00011 0.00010 2.03106 R2 2.02861 -0.00004 0.00000 -0.00012 -0.00011 2.02849 R3 2.48800 -0.00019 0.00005 -0.00035 -0.00030 2.48770 R4 2.03269 -0.00001 0.00005 -0.00001 0.00003 2.03272 R5 2.85298 0.00012 -0.00018 0.00046 0.00029 2.85327 R6 2.04984 -0.00009 0.00003 -0.00020 -0.00018 2.04966 R7 2.05066 0.00005 0.00007 0.00002 0.00009 2.05075 R8 2.93876 0.00008 -0.00042 0.00053 0.00012 2.93888 R9 2.04928 0.00011 -0.00002 0.00032 0.00030 2.04957 R10 2.05108 -0.00008 0.00011 -0.00034 -0.00023 2.05085 R11 2.85243 0.00023 -0.00021 0.00084 0.00063 2.85306 R12 2.03305 -0.00012 0.00003 -0.00025 -0.00022 2.03283 R13 2.48785 -0.00011 0.00005 -0.00024 -0.00018 2.48767 R14 2.02849 -0.00001 -0.00001 -0.00001 -0.00002 2.02847 R15 2.03101 0.00002 0.00001 0.00004 0.00005 2.03106 A1 2.02913 0.00005 -0.00002 0.00032 0.00030 2.02943 A2 2.12669 0.00000 0.00005 -0.00003 0.00002 2.12671 A3 2.12736 -0.00005 -0.00003 -0.00029 -0.00032 2.12704 A4 2.08569 0.00005 0.00001 0.00040 0.00041 2.08609 A5 2.17069 0.00016 -0.00012 0.00070 0.00058 2.17127 A6 2.02675 -0.00021 0.00012 -0.00108 -0.00096 2.02579 A7 1.90978 -0.00001 0.00018 0.00019 0.00037 1.91015 A8 1.91786 -0.00005 -0.00012 0.00011 0.00000 1.91785 A9 1.96063 0.00020 -0.00017 0.00082 0.00065 1.96128 A10 1.88374 0.00005 0.00002 0.00018 0.00020 1.88394 A11 1.89945 -0.00015 -0.00022 -0.00080 -0.00102 1.89843 A12 1.89069 -0.00005 0.00031 -0.00053 -0.00022 1.89047 A13 1.90000 -0.00015 -0.00020 -0.00120 -0.00139 1.89861 A14 1.88929 0.00005 0.00028 0.00051 0.00079 1.89008 A15 1.96100 0.00011 -0.00015 0.00046 0.00031 1.96132 A16 1.88438 0.00000 0.00006 -0.00040 -0.00034 1.88404 A17 1.91047 0.00000 0.00001 -0.00006 -0.00006 1.91042 A18 1.91702 -0.00001 0.00000 0.00065 0.00065 1.91767 A19 2.02545 -0.00002 0.00001 -0.00008 -0.00007 2.02538 A20 2.17214 -0.00009 -0.00006 -0.00032 -0.00038 2.17176 A21 2.08553 0.00010 0.00005 0.00042 0.00048 2.08601 A22 2.12703 -0.00001 -0.00005 -0.00005 -0.00010 2.12692 A23 2.12661 0.00001 0.00007 0.00001 0.00008 2.12669 A24 2.02954 0.00000 -0.00002 0.00004 0.00002 2.02956 D1 3.13478 -0.00005 -0.00023 -0.00149 -0.00171 3.13307 D2 -0.01926 0.00002 0.00048 0.00077 0.00125 -0.01801 D3 -0.00451 0.00005 0.00029 0.00030 0.00059 -0.00392 D4 3.12463 0.00012 0.00100 0.00256 0.00355 3.12818 D5 0.20513 -0.00006 -0.00312 0.00096 -0.00216 0.20297 D6 2.27051 -0.00003 -0.00305 0.00136 -0.00169 2.26882 D7 -1.90654 0.00000 -0.00286 0.00131 -0.00155 -1.90808 D8 -2.94854 0.00001 -0.00243 0.00316 0.00072 -2.94781 D9 -0.88315 0.00004 -0.00237 0.00356 0.00119 -0.88196 D10 1.22299 0.00007 -0.00217 0.00351 0.00134 1.22432 D11 3.05678 -0.00003 -0.00182 -0.00123 -0.00305 3.05373 D12 1.01263 0.00003 -0.00194 -0.00038 -0.00232 1.01031 D13 -1.10733 -0.00006 -0.00204 -0.00184 -0.00388 -1.11121 D14 0.93920 -0.00005 -0.00178 -0.00145 -0.00323 0.93597 D15 -1.10496 0.00002 -0.00191 -0.00059 -0.00250 -1.10746 D16 3.05827 -0.00008 -0.00201 -0.00205 -0.00406 3.05421 D17 -1.10467 0.00000 -0.00187 -0.00093 -0.00279 -1.10747 D18 3.13436 0.00006 -0.00199 -0.00008 -0.00206 3.13229 D19 1.01440 -0.00003 -0.00209 -0.00153 -0.00362 1.01078 D20 1.22025 0.00013 -0.00288 0.00508 0.00220 1.22245 D21 -1.90917 0.00005 -0.00415 0.00290 -0.00125 -1.91042 D22 -2.94986 0.00001 -0.00322 0.00383 0.00061 -2.94926 D23 0.20390 -0.00007 -0.00449 0.00164 -0.00285 0.20106 D24 -0.88379 0.00000 -0.00314 0.00368 0.00054 -0.88324 D25 2.26998 -0.00008 -0.00441 0.00150 -0.00291 2.26707 D26 3.12482 0.00012 0.00138 0.00262 0.00400 3.12882 D27 -0.01904 0.00002 0.00106 0.00021 0.00126 -0.01777 D28 -0.00420 0.00004 0.00007 0.00037 0.00044 -0.00377 D29 3.13512 -0.00006 -0.00025 -0.00204 -0.00229 3.13283 Item Value Threshold Converged? Maximum Force 0.000233 0.000450 YES RMS Force 0.000084 0.000300 YES Maximum Displacement 0.009607 0.001800 NO RMS Displacement 0.003317 0.001200 NO Predicted change in Energy=-2.234799D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.806499 0.755900 -3.619039 2 1 0 -1.039415 0.070025 -3.929404 3 1 0 -2.696786 0.776123 -4.218403 4 6 0 -1.660096 1.531523 -2.565485 5 1 0 -2.449034 2.210067 -2.293047 6 6 0 -0.441597 1.538414 -1.673873 7 1 0 0.354423 0.972794 -2.145951 8 1 0 -0.091570 2.556198 -1.535026 9 6 0 -0.729017 0.925172 -0.273896 10 1 0 0.200014 0.877125 0.283710 11 1 0 -1.088042 -0.089410 -0.413612 12 6 0 -1.743427 1.725624 0.506912 13 1 0 -2.755311 1.688439 0.143731 14 6 0 -1.461647 2.450884 1.568774 15 1 0 -2.214711 3.013964 2.086524 16 1 0 -0.465499 2.508520 1.968197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074789 0.000000 3 H 1.073432 1.824548 0.000000 4 C 1.316434 2.093202 2.092245 0.000000 5 H 2.070195 3.040472 2.413414 1.075671 0.000000 6 C 2.501790 2.756985 3.484479 1.509887 2.205515 7 H 2.624236 2.436899 3.693726 2.132246 3.067874 8 H 3.244251 3.579457 4.142020 2.138242 2.500408 9 C 3.518466 3.767009 4.410608 2.546753 2.947268 10 H 4.390016 4.465189 5.354500 3.464991 3.928596 11 H 3.391975 3.519741 4.220621 2.754130 3.266829 12 C 4.238846 4.787227 4.913150 3.079650 2.927855 13 H 3.991029 4.706803 4.456900 2.926426 2.510735 14 C 5.468573 6.006391 6.149943 4.239895 3.993318 15 H 6.149710 6.799962 6.707639 4.913900 4.458901 16 H 6.007259 6.407600 6.801019 4.789140 4.709744 6 7 8 9 10 6 C 0.000000 7 H 1.084634 0.000000 8 H 1.085211 1.754795 0.000000 9 C 1.555189 2.163492 2.158017 0.000000 10 H 2.163585 2.436441 2.492410 1.084588 0.000000 11 H 2.157768 2.491983 3.041343 1.085263 1.754860 12 C 2.546691 3.464883 2.754632 1.509773 2.132308 13 H 2.946093 3.927497 3.265999 2.205189 3.067861 14 C 3.519640 4.391132 3.394375 2.501995 2.624734 15 H 4.411549 5.355433 4.222902 3.484526 3.694201 16 H 3.769132 4.467319 3.523446 2.757429 2.437593 11 12 13 14 15 11 H 0.000000 12 C 2.138047 0.000000 13 H 2.500232 1.075728 0.000000 14 C 3.243845 1.316416 2.070178 0.000000 15 H 4.141376 2.092152 2.413236 1.073419 0.000000 16 H 3.579080 2.093174 3.040468 1.074789 1.824614 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.726816 -0.366289 -0.197930 2 1 0 -3.165596 0.570561 -0.489397 3 1 0 -3.337182 -1.239067 -0.331978 4 6 0 -1.510498 -0.438569 0.300415 5 1 0 -1.111106 -1.395309 0.587123 6 6 0 -0.597588 0.747737 0.497979 7 1 0 -1.162446 1.664085 0.365047 8 1 0 -0.200152 0.743517 1.507786 9 6 0 0.597249 0.747470 -0.497500 10 1 0 1.161855 1.664070 -0.365615 11 1 0 0.199405 0.742108 -1.507197 12 6 0 1.510203 -0.438545 -0.299260 13 1 0 1.109842 -1.395577 -0.583850 14 6 0 2.727507 -0.366169 0.196608 15 1 0 3.337662 -1.239102 0.330503 16 1 0 3.167374 0.570907 0.485706 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9350312 1.6567658 1.5531124 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 216.4773905708 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) = -231.691530172 A.U. after 9 cycles Convg = 0.2293D-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 0.000011002 0.000041344 -0.000039371 2 1 -0.000009147 -0.000009497 0.000022177 3 1 -0.000014097 -0.000011534 0.000016693 4 6 0.000039493 -0.000020039 -0.000099997 5 1 0.000016837 0.000001025 0.000051270 6 6 0.000013937 -0.000004732 -0.000014102 7 1 -0.000013809 -0.000000954 -0.000002836 8 1 -0.000025330 0.000008687 -0.000003932 9 6 -0.000007584 -0.000023292 -0.000043331 10 1 0.000014160 0.000015929 0.000019909 11 1 -0.000004689 0.000028757 0.000029045 12 6 -0.000082207 -0.000024164 0.000086950 13 1 0.000044152 0.000003944 -0.000029046 14 6 0.000012408 -0.000071534 0.000043817 15 1 0.000006147 0.000040018 -0.000016325 16 1 -0.000001273 0.000026042 -0.000020922 ------------------------------------------------------------------- Cartesian Forces: Max 0.000099997 RMS 0.000033486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000081566 RMS 0.000025001 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.99D-06 DEPred=-2.23D-06 R= 8.91D-01 SS= 1.41D+00 RLast= 1.32D-02 DXNew= 9.1968D-01 3.9527D-02 Trust test= 8.91D-01 RLast= 1.32D-02 DXMaxT set to 5.47D-01 ITU= 1 1 1 1 0 0 Eigenvalues --- 0.00180 0.00323 0.00648 0.01715 0.02027 Eigenvalues --- 0.03156 0.03194 0.03208 0.03815 0.04123 Eigenvalues --- 0.04866 0.05440 0.05644 0.09222 0.09609 Eigenvalues --- 0.12667 0.12922 0.15583 0.15999 0.16000 Eigenvalues --- 0.16003 0.16030 0.16138 0.21652 0.22027 Eigenvalues --- 0.22364 0.24152 0.29651 0.31426 0.33093 Eigenvalues --- 0.35103 0.35246 0.35536 0.35635 0.36416 Eigenvalues --- 0.36639 0.36687 0.36794 0.36800 0.37155 Eigenvalues --- 0.62827 0.63344 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-1.10657544D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.95678 0.05829 -0.05545 0.04039 Iteration 1 RMS(Cart)= 0.00065666 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03106 -0.00001 0.00000 -0.00001 -0.00001 2.03105 R2 2.02849 0.00000 0.00000 0.00000 -0.00001 2.02849 R3 2.48770 -0.00001 -0.00001 -0.00002 -0.00004 2.48766 R4 2.03272 0.00000 -0.00002 0.00004 0.00002 2.03274 R5 2.85327 -0.00001 0.00004 -0.00007 -0.00003 2.85324 R6 2.04966 -0.00001 0.00000 -0.00003 -0.00003 2.04963 R7 2.05075 0.00000 -0.00001 0.00002 0.00002 2.05077 R8 2.93888 0.00007 0.00009 0.00006 0.00015 2.93903 R9 2.04957 0.00002 0.00000 0.00008 0.00008 2.04965 R10 2.05085 -0.00003 -0.00001 -0.00007 -0.00008 2.05077 R11 2.85306 0.00003 0.00006 0.00006 0.00012 2.85318 R12 2.03283 -0.00003 -0.00001 -0.00009 -0.00009 2.03274 R13 2.48767 0.00001 -0.00001 0.00002 0.00000 2.48767 R14 2.02847 0.00001 0.00000 0.00002 0.00002 2.02849 R15 2.03106 -0.00001 -0.00001 -0.00001 -0.00001 2.03104 A1 2.02943 0.00001 0.00001 0.00008 0.00009 2.02952 A2 2.12671 -0.00001 -0.00001 -0.00002 -0.00003 2.12668 A3 2.12704 0.00000 0.00000 -0.00006 -0.00006 2.12698 A4 2.08609 0.00002 -0.00005 0.00026 0.00020 2.08630 A5 2.17127 0.00006 0.00002 0.00026 0.00029 2.17156 A6 2.02579 -0.00008 0.00003 -0.00052 -0.00049 2.02529 A7 1.91015 -0.00002 -0.00014 0.00021 0.00008 1.91022 A8 1.91785 -0.00003 0.00002 -0.00035 -0.00033 1.91752 A9 1.96128 0.00006 0.00019 0.00005 0.00024 1.96152 A10 1.88394 0.00002 -0.00005 0.00019 0.00014 1.88408 A11 1.89843 -0.00001 0.00003 -0.00007 -0.00005 1.89839 A12 1.89047 -0.00001 -0.00007 -0.00001 -0.00008 1.89039 A13 1.89861 -0.00002 0.00005 -0.00029 -0.00024 1.89837 A14 1.89008 0.00001 -0.00011 0.00042 0.00031 1.89040 A15 1.96132 0.00006 0.00021 0.00003 0.00024 1.96155 A16 1.88404 0.00001 -0.00004 0.00006 0.00002 1.88406 A17 1.91042 -0.00003 -0.00007 -0.00013 -0.00020 1.91022 A18 1.91767 -0.00004 -0.00006 -0.00008 -0.00014 1.91753 A19 2.02538 -0.00002 0.00005 -0.00020 -0.00016 2.02522 A20 2.17176 -0.00002 0.00003 -0.00015 -0.00012 2.17164 A21 2.08601 0.00004 -0.00008 0.00035 0.00028 2.08629 A22 2.12692 0.00001 0.00001 0.00002 0.00003 2.12695 A23 2.12669 0.00000 -0.00002 0.00003 0.00001 2.12670 A24 2.02956 -0.00001 0.00001 -0.00004 -0.00003 2.02953 D1 3.13307 0.00003 0.00015 0.00060 0.00075 3.13383 D2 -0.01801 0.00001 -0.00001 0.00044 0.00043 -0.01758 D3 -0.00392 -0.00001 -0.00010 -0.00003 -0.00013 -0.00405 D4 3.12818 -0.00003 -0.00026 -0.00020 -0.00046 3.12773 D5 0.20297 0.00001 -0.00035 -0.00029 -0.00063 0.20234 D6 2.26882 0.00000 -0.00047 -0.00014 -0.00062 2.26820 D7 -1.90808 0.00000 -0.00041 -0.00037 -0.00079 -1.90887 D8 -2.94781 0.00000 -0.00050 -0.00044 -0.00095 -2.94876 D9 -0.88196 -0.00001 -0.00063 -0.00030 -0.00093 -0.88289 D10 1.22432 -0.00002 -0.00057 -0.00053 -0.00110 1.22322 D11 3.05373 0.00001 0.00036 -0.00049 -0.00012 3.05361 D12 1.01031 0.00001 0.00044 -0.00063 -0.00019 1.01012 D13 -1.11121 0.00001 0.00045 -0.00084 -0.00039 -1.11159 D14 0.93597 0.00000 0.00039 -0.00073 -0.00034 0.93562 D15 -1.10746 0.00000 0.00047 -0.00088 -0.00041 -1.10787 D16 3.05421 0.00000 0.00048 -0.00109 -0.00061 3.05361 D17 -1.10747 0.00000 0.00047 -0.00091 -0.00044 -1.10790 D18 3.13229 -0.00001 0.00055 -0.00105 -0.00050 3.13179 D19 1.01078 -0.00001 0.00056 -0.00126 -0.00070 1.01008 D20 1.22245 0.00000 -0.00095 0.00017 -0.00079 1.22166 D21 -1.91042 0.00002 -0.00061 0.00055 -0.00006 -1.91048 D22 -2.94926 0.00000 -0.00079 -0.00028 -0.00107 -2.95033 D23 0.20106 0.00002 -0.00045 0.00010 -0.00035 0.20071 D24 -0.88324 -0.00003 -0.00091 -0.00033 -0.00125 -0.88449 D25 2.26707 -0.00001 -0.00057 0.00005 -0.00053 2.26655 D26 3.12882 -0.00005 -0.00035 -0.00076 -0.00111 3.12771 D27 -0.01777 0.00002 -0.00015 0.00062 0.00047 -0.01731 D28 -0.00377 -0.00002 0.00000 -0.00036 -0.00036 -0.00413 D29 3.13283 0.00004 0.00020 0.00102 0.00121 3.13404 Item Value Threshold Converged? Maximum Force 0.000082 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.002006 0.001800 NO RMS Displacement 0.000657 0.001200 YES Predicted change in Energy=-1.880902D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.806111 0.756114 -3.619879 2 1 0 -1.038859 0.070489 -3.930367 3 1 0 -2.696541 0.776109 -4.219033 4 6 0 -1.660129 1.531103 -2.565824 5 1 0 -2.449384 2.209005 -2.292672 6 6 0 -0.441910 1.538223 -1.673858 7 1 0 0.354402 0.972796 -2.145636 8 1 0 -0.092402 2.556204 -1.535081 9 6 0 -0.729342 0.925127 -0.273729 10 1 0 0.199836 0.877339 0.283736 11 1 0 -1.088357 -0.089479 -0.412971 12 6 0 -1.743589 1.725611 0.507380 13 1 0 -2.755318 1.689018 0.143849 14 6 0 -1.461406 2.450670 1.569272 15 1 0 -2.214036 3.014610 2.086735 16 1 0 -0.465070 2.508422 1.968191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074784 0.000000 3 H 1.073429 1.824592 0.000000 4 C 1.316415 2.093166 2.092191 0.000000 5 H 2.070307 3.040539 2.413534 1.075681 0.000000 6 C 2.501947 2.757250 3.484551 1.509871 2.205183 7 H 2.624531 2.437335 3.694038 2.132275 3.067744 8 H 3.243996 3.579379 4.141724 2.137997 2.499971 9 C 3.519193 3.767918 4.411066 2.547012 2.946696 10 H 4.390528 4.465875 5.354828 3.465093 3.928051 11 H 3.393296 3.521380 4.221564 2.754629 3.266297 12 C 4.240059 4.788494 4.914127 3.080484 2.927816 13 H 3.992111 4.707983 4.457757 2.926894 2.510103 14 C 5.469701 6.007482 6.150950 4.240768 3.993634 15 H 6.150826 6.801060 6.708681 4.914664 4.459102 16 H 6.007954 6.408256 6.801626 4.789636 4.709788 6 7 8 9 10 6 C 0.000000 7 H 1.084618 0.000000 8 H 1.085219 1.754877 0.000000 9 C 1.555270 2.163518 2.158034 0.000000 10 H 2.163512 2.436156 2.492406 1.084631 0.000000 11 H 2.158041 2.492410 3.041495 1.085221 1.754873 12 C 2.547014 3.465082 2.754623 1.509836 2.132249 13 H 2.945955 3.927477 3.265262 2.205103 3.067789 14 C 3.519918 4.391106 3.394453 2.501970 2.624442 15 H 4.411600 5.355264 4.222442 3.484545 3.693984 16 H 3.769131 4.466907 3.523362 2.757331 2.437196 11 12 13 14 15 11 H 0.000000 12 C 2.137973 0.000000 13 H 2.500372 1.075681 0.000000 14 C 3.243580 1.316417 2.070302 0.000000 15 H 4.141384 2.092177 2.413501 1.073429 0.000000 16 H 3.578759 2.093173 3.040540 1.074782 1.824599 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.727529 -0.366000 -0.197548 2 1 0 -3.166335 0.570952 -0.488636 3 1 0 -3.337750 -1.238808 -0.332033 4 6 0 -1.510932 -0.438498 0.300031 5 1 0 -1.111044 -1.395321 0.585805 6 6 0 -0.597638 0.747457 0.497805 7 1 0 -1.162133 1.664048 0.365128 8 1 0 -0.200310 0.742575 1.507659 9 6 0 0.597447 0.747229 -0.497503 10 1 0 1.161985 1.663857 -0.365167 11 1 0 0.200125 0.742012 -1.507361 12 6 0 1.510686 -0.438654 -0.299310 13 1 0 1.110150 -1.395724 -0.583347 14 6 0 2.727953 -0.365889 0.196592 15 1 0 3.338043 -1.238733 0.331439 16 1 0 3.167354 0.571269 0.486107 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9399156 1.6561372 1.5525990 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 216.4666233874 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) = -231.691530335 A.U. after 8 cycles Convg = 0.3346D-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 -0.000011941 -0.000004682 0.000002959 2 1 0.000001817 0.000009533 -0.000000935 3 1 -0.000001068 0.000000653 -0.000003661 4 6 0.000010623 -0.000012908 -0.000004459 5 1 0.000001141 0.000001608 -0.000000033 6 6 -0.000010670 -0.000003674 -0.000003611 7 1 -0.000002469 0.000001144 -0.000006097 8 1 0.000005677 -0.000004814 0.000006260 9 6 0.000024629 0.000006524 0.000008683 10 1 -0.000009570 -0.000001816 0.000005311 11 1 0.000002429 0.000001387 -0.000010281 12 6 0.000000879 0.000005713 0.000008277 13 1 -0.000003700 -0.000006422 0.000005997 14 6 0.000000099 0.000028467 -0.000023828 15 1 -0.000001540 -0.000004581 0.000008790 16 1 -0.000006335 -0.000016132 0.000006628 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028467 RMS 0.000008948 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000016741 RMS 0.000005900 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -1.63D-07 DEPred=-1.88D-07 R= 8.67D-01 Trust test= 8.67D-01 RLast= 3.87D-03 DXMaxT set to 5.47D-01 ITU= 0 1 1 1 1 0 0 Eigenvalues --- 0.00184 0.00329 0.00635 0.01716 0.02028 Eigenvalues --- 0.03186 0.03195 0.03295 0.04034 0.04509 Eigenvalues --- 0.04853 0.05448 0.05623 0.09200 0.09677 Eigenvalues --- 0.12803 0.13257 0.14678 0.15999 0.16000 Eigenvalues --- 0.16004 0.16086 0.16138 0.20973 0.22036 Eigenvalues --- 0.22418 0.24040 0.29506 0.31288 0.32635 Eigenvalues --- 0.35145 0.35249 0.35448 0.35624 0.36412 Eigenvalues --- 0.36638 0.36695 0.36790 0.36830 0.36995 Eigenvalues --- 0.62835 0.63360 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-7.77026707D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.80537 0.19729 0.00740 -0.02675 0.01669 Iteration 1 RMS(Cart)= 0.00043728 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03105 0.00000 0.00000 -0.00001 -0.00001 2.03104 R2 2.02849 0.00000 0.00000 0.00001 0.00001 2.02849 R3 2.48766 0.00000 0.00000 0.00001 0.00000 2.48766 R4 2.03274 0.00000 -0.00001 0.00001 0.00000 2.03274 R5 2.85324 0.00000 0.00003 -0.00003 0.00000 2.85325 R6 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R7 2.05077 0.00000 -0.00001 0.00000 0.00000 2.05076 R8 2.93903 0.00000 0.00002 0.00000 0.00002 2.93905 R9 2.04965 -0.00001 -0.00001 0.00000 -0.00001 2.04964 R10 2.05077 0.00000 0.00000 -0.00001 0.00000 2.05077 R11 2.85318 0.00001 0.00001 0.00003 0.00004 2.85322 R12 2.03274 0.00000 0.00001 -0.00001 0.00000 2.03274 R13 2.48767 0.00000 -0.00001 0.00001 0.00000 2.48766 R14 2.02849 0.00000 0.00000 0.00001 0.00001 2.02849 R15 2.03104 0.00000 0.00000 -0.00001 -0.00001 2.03103 A1 2.02952 0.00000 -0.00001 0.00002 0.00001 2.02953 A2 2.12668 -0.00001 0.00000 -0.00003 -0.00003 2.12665 A3 2.12698 0.00000 0.00001 0.00001 0.00002 2.12700 A4 2.08630 -0.00001 -0.00005 0.00004 -0.00001 2.08629 A5 2.17156 0.00002 -0.00003 0.00010 0.00007 2.17162 A6 2.02529 -0.00001 0.00008 -0.00014 -0.00006 2.02524 A7 1.91022 0.00000 -0.00006 0.00004 -0.00002 1.91020 A8 1.91752 0.00001 0.00008 -0.00006 0.00002 1.91754 A9 1.96152 0.00000 0.00003 -0.00001 0.00002 1.96154 A10 1.88408 0.00000 -0.00004 0.00004 0.00000 1.88408 A11 1.89839 0.00001 0.00001 0.00005 0.00005 1.89844 A12 1.89039 -0.00001 -0.00002 -0.00005 -0.00007 1.89032 A13 1.89837 0.00001 0.00005 0.00003 0.00008 1.89845 A14 1.89040 -0.00001 -0.00009 0.00001 -0.00008 1.89031 A15 1.96155 0.00000 0.00003 -0.00002 0.00001 1.96157 A16 1.88406 0.00000 -0.00003 0.00004 0.00002 1.88407 A17 1.91022 0.00000 0.00002 -0.00003 -0.00002 1.91020 A18 1.91753 0.00001 0.00002 -0.00003 -0.00001 1.91752 A19 2.02522 0.00000 0.00004 -0.00005 -0.00001 2.02521 A20 2.17164 0.00001 0.00003 -0.00002 0.00001 2.17165 A21 2.08629 0.00000 -0.00007 0.00007 0.00000 2.08628 A22 2.12695 0.00001 0.00000 0.00004 0.00004 2.12699 A23 2.12670 -0.00001 -0.00001 -0.00002 -0.00003 2.12666 A24 2.02953 0.00000 0.00001 -0.00001 0.00000 2.02953 D1 3.13383 -0.00001 -0.00012 -0.00006 -0.00018 3.13365 D2 -0.01758 -0.00001 -0.00009 -0.00002 -0.00011 -0.01769 D3 -0.00405 0.00000 -0.00001 0.00000 -0.00001 -0.00406 D4 3.12773 0.00000 0.00002 0.00004 0.00006 3.12778 D5 0.20234 0.00000 0.00011 -0.00032 -0.00021 0.20212 D6 2.26820 0.00000 0.00007 -0.00029 -0.00022 2.26798 D7 -1.90887 -0.00001 0.00012 -0.00039 -0.00028 -1.90915 D8 -2.94876 0.00000 0.00014 -0.00028 -0.00014 -2.94890 D9 -0.88289 0.00000 0.00010 -0.00025 -0.00015 -0.88304 D10 1.22322 -0.00001 0.00014 -0.00036 -0.00021 1.22301 D11 3.05361 0.00000 0.00017 0.00040 0.00057 3.05418 D12 1.01012 0.00000 0.00022 0.00033 0.00055 1.01067 D13 -1.11159 0.00000 0.00024 0.00037 0.00061 -1.11098 D14 0.93562 0.00000 0.00022 0.00033 0.00055 0.93617 D15 -1.10787 0.00000 0.00027 0.00026 0.00053 -1.10734 D16 3.05361 0.00000 0.00029 0.00030 0.00059 3.05420 D17 -1.10790 0.00000 0.00027 0.00029 0.00056 -1.10734 D18 3.13179 0.00000 0.00033 0.00021 0.00054 3.13233 D19 1.01008 0.00000 0.00035 0.00025 0.00060 1.01068 D20 1.22166 0.00000 0.00000 0.00016 0.00017 1.22183 D21 -1.91048 -0.00001 -0.00003 0.00012 0.00009 -1.91039 D22 -2.95033 0.00000 0.00010 0.00016 0.00026 -2.95007 D23 0.20071 0.00000 0.00007 0.00012 0.00019 0.20090 D24 -0.88449 0.00001 0.00009 0.00018 0.00027 -0.88422 D25 2.26655 0.00000 0.00006 0.00014 0.00019 2.26674 D26 3.12771 0.00001 0.00011 0.00006 0.00017 3.12788 D27 -0.01731 -0.00001 -0.00016 -0.00012 -0.00029 -0.01759 D28 -0.00413 0.00001 0.00008 0.00002 0.00009 -0.00403 D29 3.13404 -0.00002 -0.00020 -0.00017 -0.00037 3.13367 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001191 0.001800 YES RMS Displacement 0.000437 0.001200 YES Predicted change in Energy=-1.913739D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0748 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0734 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3164 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0757 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5099 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0846 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0852 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5553 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0846 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0852 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5098 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0757 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3164 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0734 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0748 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.2828 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8499 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.8669 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.536 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.421 -DE/DX = 0.0 ! ! A6 A(5,4,6) 116.0408 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.4478 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.866 -DE/DX = 0.0 ! ! A9 A(4,6,9) 112.3867 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.9499 -DE/DX = 0.0 ! ! A11 A(7,6,9) 108.7696 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.3112 -DE/DX = 0.0 ! ! A13 A(6,9,10) 108.7684 -DE/DX = 0.0 ! ! A14 A(6,9,11) 108.3117 -DE/DX = 0.0 ! ! A15 A(6,9,12) 112.3888 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.9485 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.4474 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.8664 -DE/DX = 0.0 ! ! A19 A(9,12,13) 116.0367 -DE/DX = 0.0 ! ! A20 A(9,12,14) 124.4257 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.5354 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.8654 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.8507 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.2837 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 179.555 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -1.0072 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.2323 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 179.2055 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 11.593 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 129.9584 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) -109.3701 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) -168.9515 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) -50.586 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) 70.0855 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) 174.9589 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) 57.8755 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) -63.6895 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 53.6073 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -63.4761 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) 174.9589 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -63.4783 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 179.4383 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) 57.8733 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) 69.9961 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) -109.4627 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -169.0414 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) 11.4999 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -50.6777 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 129.8636 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) 179.2046 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) -0.9916 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -0.2365 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 179.5674 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.806111 0.756114 -3.619879 2 1 0 -1.038859 0.070489 -3.930367 3 1 0 -2.696541 0.776109 -4.219033 4 6 0 -1.660129 1.531103 -2.565824 5 1 0 -2.449384 2.209005 -2.292672 6 6 0 -0.441910 1.538223 -1.673858 7 1 0 0.354402 0.972796 -2.145636 8 1 0 -0.092402 2.556204 -1.535081 9 6 0 -0.729342 0.925127 -0.273729 10 1 0 0.199836 0.877339 0.283736 11 1 0 -1.088357 -0.089479 -0.412971 12 6 0 -1.743589 1.725611 0.507380 13 1 0 -2.755318 1.689018 0.143849 14 6 0 -1.461406 2.450670 1.569272 15 1 0 -2.214036 3.014610 2.086735 16 1 0 -0.465070 2.508422 1.968191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074784 0.000000 3 H 1.073429 1.824592 0.000000 4 C 1.316415 2.093166 2.092191 0.000000 5 H 2.070307 3.040539 2.413534 1.075681 0.000000 6 C 2.501947 2.757250 3.484551 1.509871 2.205183 7 H 2.624531 2.437335 3.694038 2.132275 3.067744 8 H 3.243996 3.579379 4.141724 2.137997 2.499971 9 C 3.519193 3.767918 4.411066 2.547012 2.946696 10 H 4.390528 4.465875 5.354828 3.465093 3.928051 11 H 3.393296 3.521380 4.221564 2.754629 3.266297 12 C 4.240059 4.788494 4.914127 3.080484 2.927816 13 H 3.992111 4.707983 4.457757 2.926894 2.510103 14 C 5.469701 6.007482 6.150950 4.240768 3.993634 15 H 6.150826 6.801060 6.708681 4.914664 4.459102 16 H 6.007954 6.408256 6.801626 4.789636 4.709788 6 7 8 9 10 6 C 0.000000 7 H 1.084618 0.000000 8 H 1.085219 1.754877 0.000000 9 C 1.555270 2.163518 2.158034 0.000000 10 H 2.163512 2.436156 2.492406 1.084631 0.000000 11 H 2.158041 2.492410 3.041495 1.085221 1.754873 12 C 2.547014 3.465082 2.754623 1.509836 2.132249 13 H 2.945955 3.927477 3.265262 2.205103 3.067789 14 C 3.519918 4.391106 3.394453 2.501970 2.624442 15 H 4.411600 5.355264 4.222442 3.484545 3.693984 16 H 3.769131 4.466907 3.523362 2.757331 2.437196 11 12 13 14 15 11 H 0.000000 12 C 2.137973 0.000000 13 H 2.500372 1.075681 0.000000 14 C 3.243580 1.316417 2.070302 0.000000 15 H 4.141384 2.092177 2.413501 1.073429 0.000000 16 H 3.578759 2.093173 3.040540 1.074782 1.824599 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.727529 -0.366000 -0.197548 2 1 0 -3.166335 0.570952 -0.488636 3 1 0 -3.337750 -1.238808 -0.332033 4 6 0 -1.510932 -0.438498 0.300031 5 1 0 -1.111044 -1.395321 0.585805 6 6 0 -0.597638 0.747457 0.497805 7 1 0 -1.162133 1.664048 0.365128 8 1 0 -0.200310 0.742575 1.507659 9 6 0 0.597447 0.747229 -0.497503 10 1 0 1.161985 1.663857 -0.365167 11 1 0 0.200125 0.742012 -1.507361 12 6 0 1.510686 -0.438654 -0.299310 13 1 0 1.110150 -1.395724 -0.583347 14 6 0 2.727953 -0.365889 0.196592 15 1 0 3.338043 -1.238733 0.331439 16 1 0 3.167354 0.571269 0.486107 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9399156 1.6561372 1.5525990 ********************************************************************** 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 -- -11.17195 -11.17194 -11.16801 -11.16784 -11.15786 Alpha occ. eigenvalues -- -11.15785 -1.09951 -1.05163 -0.97618 -0.86652 Alpha occ. eigenvalues -- -0.77537 -0.73717 -0.65878 -0.64044 -0.61205 Alpha occ. eigenvalues -- -0.56501 -0.55838 -0.53462 -0.50904 -0.47432 Alpha occ. eigenvalues -- -0.45905 -0.37322 -0.35204 Alpha virt. eigenvalues -- 0.18512 0.18929 0.28323 0.29464 0.31106 Alpha virt. eigenvalues -- 0.32005 0.33534 0.34621 0.36222 0.37546 Alpha virt. eigenvalues -- 0.38048 0.39774 0.45086 0.49787 0.52812 Alpha virt. eigenvalues -- 0.58395 0.61657 0.85083 0.89124 0.94309 Alpha virt. eigenvalues -- 0.94646 0.98749 1.01038 1.02240 1.03406 Alpha virt. eigenvalues -- 1.09214 1.09386 1.11381 1.11962 1.13217 Alpha virt. eigenvalues -- 1.19801 1.20938 1.28292 1.30803 1.33161 Alpha virt. eigenvalues -- 1.34870 1.37778 1.39431 1.41412 1.43201 Alpha virt. eigenvalues -- 1.43667 1.45670 1.63143 1.64852 1.67805 Alpha virt. eigenvalues -- 1.72744 1.76912 1.99122 2.09031 2.35755 Alpha virt. eigenvalues -- 2.49755 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.196580 0.399741 0.396483 0.541293 -0.041780 -0.081053 2 H 0.399741 0.469883 -0.021693 -0.054862 0.002279 -0.001878 3 H 0.396483 -0.021693 0.466165 -0.051308 -0.001997 0.002588 4 C 0.541293 -0.054862 -0.051308 5.292951 0.398324 0.269566 5 H -0.041780 0.002279 -0.001997 0.398324 0.454054 -0.038313 6 C -0.081053 -0.001878 0.002588 0.269566 -0.038313 5.452959 7 H 0.001127 0.002308 0.000060 -0.050729 0.002159 0.391622 8 H 0.001480 0.000056 -0.000060 -0.046024 -0.000705 0.382234 9 C 0.000612 0.000053 -0.000067 -0.089737 -0.000595 0.249683 10 H -0.000035 -0.000002 0.000001 0.003777 -0.000032 -0.039397 11 H 0.001363 0.000085 -0.000012 -0.000140 0.000241 -0.048021 12 C 0.000114 0.000000 0.000002 0.000249 0.001722 -0.089718 13 H 0.000110 0.000000 -0.000002 0.001729 0.000276 -0.000603 14 C 0.000000 0.000000 0.000000 0.000114 0.000110 0.000614 15 H 0.000000 0.000000 0.000000 0.000002 -0.000002 -0.000067 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000052 7 8 9 10 11 12 1 C 0.001127 0.001480 0.000612 -0.000035 0.001363 0.000114 2 H 0.002308 0.000056 0.000053 -0.000002 0.000085 0.000000 3 H 0.000060 -0.000060 -0.000067 0.000001 -0.000012 0.000002 4 C -0.050729 -0.046024 -0.089737 0.003777 -0.000140 0.000249 5 H 0.002159 -0.000705 -0.000595 -0.000032 0.000241 0.001722 6 C 0.391622 0.382234 0.249683 -0.039397 -0.048021 -0.089718 7 H 0.496386 -0.022052 -0.039396 -0.002242 -0.000589 0.003776 8 H -0.022052 0.503014 -0.048017 -0.000589 0.003400 -0.000136 9 C -0.039396 -0.048017 5.452965 0.391613 0.382231 0.269548 10 H -0.002242 -0.000589 0.391613 0.496423 -0.022052 -0.050741 11 H -0.000589 0.003400 0.382231 -0.022052 0.503017 -0.046035 12 C 0.003776 -0.000136 0.269548 -0.050741 -0.046035 5.292902 13 H -0.000032 0.000242 -0.038324 0.002159 -0.000700 0.398312 14 C -0.000035 0.001357 -0.081024 0.001131 0.001473 0.541337 15 H 0.000001 -0.000012 0.002589 0.000060 -0.000060 -0.051315 16 H -0.000002 0.000085 -0.001877 0.002310 0.000056 -0.054860 13 14 15 16 1 C 0.000110 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H -0.000002 0.000000 0.000000 0.000000 4 C 0.001729 0.000114 0.000002 0.000000 5 H 0.000276 0.000110 -0.000002 0.000000 6 C -0.000603 0.000614 -0.000067 0.000052 7 H -0.000032 -0.000035 0.000001 -0.000002 8 H 0.000242 0.001357 -0.000012 0.000085 9 C -0.038324 -0.081024 0.002589 -0.001877 10 H 0.002159 0.001131 0.000060 0.002310 11 H -0.000700 0.001473 -0.000060 0.000056 12 C 0.398312 0.541337 -0.051315 -0.054860 13 H 0.454059 -0.041777 -0.001997 0.002279 14 C -0.041777 5.196536 0.396485 0.399739 15 H -0.001997 0.396485 0.466173 -0.021692 16 H 0.002279 0.399739 -0.021692 0.469881 Mulliken atomic charges: 1 1 C -0.416036 2 H 0.204030 3 H 0.209840 4 C -0.215207 5 H 0.224258 6 C -0.450266 7 H 0.217640 8 H 0.225726 9 C -0.450255 10 H 0.217615 11 H 0.225742 12 C -0.215158 13 H 0.224267 14 C -0.416060 15 H 0.209836 16 H 0.204029 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.002166 4 C 0.009051 6 C -0.006901 9 C -0.006898 12 C 0.009109 14 C -0.002194 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 815.8967 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0003 Y= 0.1280 Z= 0.0003 Tot= 0.1280 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.8403 YY= -36.5653 ZZ= -41.5247 XY= 0.0017 XZ= 2.1796 YZ= -0.0035 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1365 YY= 2.4115 ZZ= -2.5480 XY= 0.0017 XZ= 2.1796 YZ= -0.0035 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0135 YYY= -1.6787 ZZZ= 0.0019 XYY= -0.0001 XXY= -0.4876 XXZ= -0.0098 XZZ= -0.0081 YZZ= 1.2941 YYZ= 0.0031 XYZ= 0.7475 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -854.5109 YYYY= -147.2457 ZZZZ= -92.3636 XXXY= 0.0240 XXXZ= 35.2242 YYYX= 0.0019 YYYZ= -0.0085 ZZZX= 2.2396 ZZZY= -0.0053 XXYY= -156.3850 XXZZ= -180.4393 YYZZ= -42.6939 XXYZ= -0.0141 YYXZ= 1.9391 ZZXY= 0.0014 N-N= 2.164666233874D+02 E-N=-9.711203433020D+02 KE= 2.312815720512D+02 1|1|UNPC-CHWS-278|FOpt|RHF|3-21G|C6H10|DK2710|29-Nov-2012|0||# opt hf/ 3-21g geom=connectivity||Title Card Required||0,1|C,-1.8061114695,0.75 61143918,-3.6198793853|H,-1.0388592837,0.0704893617,-3.9303673807|H,-2 .6965413442,0.7761092379,-4.2190326608|C,-1.6601285007,1.5311026129,-2 .5658243923|H,-2.4493839042,2.2090053764,-2.2926718082|C,-0.4419100999 ,1.5382230364,-1.6738580187|H,0.3544022852,0.9727959308,-2.1456361775| H,-0.0924022253,2.5562039658,-1.5350805802|C,-0.7293419313,0.925126794 ,-0.2737291497|H,0.1998362156,0.877338698,0.283736349|H,-1.0883570922, -0.0894789881,-0.4129713622|C,-1.7435889727,1.7256112386,0.5073795953| H,-2.7553177614,1.6890178168,0.1438491639|C,-1.4614058011,2.4506700868 ,1.5692719174|H,-2.2140363411,3.0146104907,2.086735147|H,-0.4650702335 ,2.5084222696,1.9681914629||Version=EM64W-G09RevC.01|State=1-A|HF=-231 .6915303|RMSD=3.346e-009|RMSF=8.948e-006|Dipole=0.0474194,-0.0167662,0 .0022166|Quadrupole=1.4164823,-0.6388918,-0.7775905,-0.9525362,0.75002 86,1.7473184|PG=C01 [X(C6H10)]||@ LOGIC IS A SYSTEMATIC METHOD OF COMING TO THE WRONG CONCLUSION WITH CONFIDENCE. Job cpu time: 0 days 0 hours 0 minutes 11.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 29 21:30:36 2012.