Entering Link 1 = C:\G09W\l1.exe PID= 5552. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 05-Nov-2011 ****************************************** %mem=250MB %chk=D:\3rdyearlab\react_gauche3modified.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 ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.89623 4.77477 -1.0084 C 1.37883 3.55397 -1.00573 H 2.19365 5.29542 -0.08827 H 2.06211 5.34718 -1.93091 H 1.08143 3.03331 -1.92587 C 1.14622 2.75133 0.28781 H 1.75964 1.87467 0.27877 H 1.4005 3.35586 1.13327 C -0.33521 2.34037 0.37756 H -0.49687 1.78287 1.27643 H -0.94864 3.21702 0.38638 C -0.7011 1.47004 -0.8391 C -1.67952 1.78449 -1.67687 H -0.086 0.56781 -0.95662 H -1.94047 1.1638 -2.54454 H -2.29462 2.68673 -1.55936 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3259 estimate D2E/DX2 ! ! R2 R(1,3) 1.0983 estimate D2E/DX2 ! ! R3 R(1,4) 1.0983 estimate D2E/DX2 ! ! R4 R(2,5) 1.0983 estimate D2E/DX2 ! ! R5 R(2,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! R8 R(6,9) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.54 estimate D2E/DX2 ! ! R12 R(12,13) 1.3259 estimate D2E/DX2 ! ! R13 R(12,14) 1.0983 estimate D2E/DX2 ! ! R14 R(13,15) 1.0983 estimate D2E/DX2 ! ! R15 R(13,16) 1.0983 estimate D2E/DX2 ! ! A1 A(2,1,3) 122.7159 estimate D2E/DX2 ! ! A2 A(2,1,4) 122.718 estimate D2E/DX2 ! ! A3 A(3,1,4) 114.5661 estimate D2E/DX2 ! ! A4 A(1,2,5) 122.7159 estimate D2E/DX2 ! ! A5 A(1,2,6) 122.718 estimate D2E/DX2 ! ! A6 A(5,2,6) 114.5661 estimate D2E/DX2 ! ! A7 A(2,6,7) 109.4712 estimate D2E/DX2 ! ! A8 A(2,6,8) 109.4712 estimate D2E/DX2 ! ! A9 A(2,6,9) 109.4712 estimate D2E/DX2 ! ! A10 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4713 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.4712 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.4712 estimate D2E/DX2 ! ! A15 A(6,9,12) 109.4712 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.4713 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A19 A(9,12,13) 122.7159 estimate D2E/DX2 ! ! A20 A(9,12,14) 114.5661 estimate D2E/DX2 ! ! A21 A(13,12,14) 122.718 estimate D2E/DX2 ! ! A22 A(12,13,15) 122.7159 estimate D2E/DX2 ! ! A23 A(12,13,16) 122.718 estimate D2E/DX2 ! ! A24 A(15,13,16) 114.5661 estimate D2E/DX2 ! ! D1 D(3,1,2,5) -179.9988 estimate D2E/DX2 ! ! D2 D(3,1,2,6) 0.0016 estimate D2E/DX2 ! ! D3 D(4,1,2,5) -0.0002 estimate D2E/DX2 ! ! D4 D(4,1,2,6) -179.9998 estimate D2E/DX2 ! ! D5 D(1,2,6,7) -116.22 estimate D2E/DX2 ! ! D6 D(1,2,6,8) 3.78 estimate D2E/DX2 ! ! D7 D(1,2,6,9) 123.78 estimate D2E/DX2 ! ! D8 D(5,2,6,7) 63.7804 estimate D2E/DX2 ! ! D9 D(5,2,6,8) -176.2196 estimate D2E/DX2 ! ! D10 D(5,2,6,9) -56.2196 estimate D2E/DX2 ! ! D11 D(2,6,9,10) -179.9876 estimate D2E/DX2 ! ! D12 D(2,6,9,11) -59.9876 estimate D2E/DX2 ! ! D13 D(2,6,9,12) 60.0124 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 60.0124 estimate D2E/DX2 ! ! D15 D(7,6,9,11) -179.9876 estimate D2E/DX2 ! ! D16 D(7,6,9,12) -59.9876 estimate D2E/DX2 ! ! D17 D(8,6,9,10) -59.9876 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 60.0124 estimate D2E/DX2 ! ! D19 D(8,6,9,12) -179.9876 estimate D2E/DX2 ! ! D20 D(6,9,12,13) -122.79 estimate D2E/DX2 ! ! D21 D(6,9,12,14) 57.2113 estimate D2E/DX2 ! ! D22 D(10,9,12,13) 117.21 estimate D2E/DX2 ! ! D23 D(10,9,12,14) -62.7887 estimate D2E/DX2 ! ! D24 D(11,9,12,13) -2.79 estimate D2E/DX2 ! ! D25 D(11,9,12,14) 177.2113 estimate D2E/DX2 ! ! D26 D(9,12,13,15) -179.9988 estimate D2E/DX2 ! ! D27 D(9,12,13,16) 0.0016 estimate D2E/DX2 ! ! D28 D(14,12,13,15) -0.0002 estimate D2E/DX2 ! ! D29 D(14,12,13,16) -179.9998 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 1.896229 4.774766 -1.008404 2 6 0 1.378826 3.553971 -1.005734 3 1 0 2.193645 5.295424 -0.088269 4 1 0 2.062109 5.347176 -1.930908 5 1 0 1.081428 3.033305 -1.925870 6 6 0 1.146223 2.751332 0.287814 7 1 0 1.759638 1.874668 0.278772 8 1 0 1.400503 3.355860 1.133265 9 6 0 -0.335213 2.340366 0.377558 10 1 0 -0.496872 1.782873 1.276428 11 1 0 -0.948640 3.217024 0.386381 12 6 0 -0.701104 1.470039 -0.839100 13 6 0 -1.679524 1.784495 -1.676874 14 1 0 -0.086003 0.567807 -0.956618 15 1 0 -1.940475 1.163802 -2.544535 16 1 0 -2.294622 2.686728 -1.559359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.325916 0.000000 3 H 1.098267 2.130336 0.000000 4 H 1.098263 2.130353 1.848052 0.000000 5 H 2.130336 1.098267 3.119453 2.513117 0.000000 6 C 2.517335 1.540000 2.776858 3.535531 2.232511 7 H 3.175854 2.148263 3.467658 4.127043 2.581251 8 H 2.616445 2.148263 2.425516 3.713787 3.092597 9 C 3.581415 2.514809 3.917205 4.485206 2.791562 10 H 4.460809 3.444314 4.630259 5.435038 3.782767 11 H 3.530619 2.732877 3.797235 4.355684 3.082439 12 C 4.206665 2.949009 4.855605 4.884627 2.608121 13 C 4.708990 3.596524 5.463674 5.172721 3.040458 14 H 4.650853 3.326457 5.319887 5.329728 2.895001 15 H 5.488083 4.370192 6.339913 5.822184 3.606894 16 H 4.714519 3.814818 5.395734 5.118314 3.413526 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 C 1.540000 2.148263 2.148263 0.000000 10 H 2.148263 2.468924 2.468768 1.070000 0.000000 11 H 2.148263 3.024611 2.468923 1.070000 1.747303 12 C 2.514809 2.732877 3.444314 1.540000 2.148263 13 C 3.574859 3.957338 4.455630 2.517311 3.181299 14 H 2.799067 2.576911 3.788212 2.232508 2.575208 15 H 4.479973 4.708209 5.430789 3.535505 4.131223 16 H 3.905846 4.524952 4.620812 2.776850 3.477146 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 C 2.615980 1.325916 0.000000 14 H 3.092917 1.098263 2.130353 0.000000 15 H 3.713452 2.130336 1.098267 2.513117 0.000000 16 H 2.424620 2.130353 1.098263 3.119474 1.848052 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 -2.470653 -0.738678 0.183853 2 6 0 -1.286928 -0.411113 -0.315695 3 1 0 -3.122220 -0.014145 0.690510 4 1 0 -2.878986 -1.756480 0.124470 5 1 0 -0.635369 -1.135643 -0.822369 6 6 0 -0.714356 1.016061 -0.232422 7 1 0 -0.605202 1.414718 -1.219366 8 1 0 -1.380787 1.635433 0.330737 9 6 0 0.660279 0.978036 0.460783 10 1 0 1.058007 1.969672 0.518836 11 1 0 0.551158 0.579177 1.447649 12 6 0 1.619532 0.086854 -0.349912 13 6 0 2.232814 -0.966375 0.172244 14 1 0 1.754519 0.394358 -1.395571 15 1 0 2.916930 -1.601919 -0.405906 16 1 0 2.097824 -1.273881 1.217902 --------------------------------------------------------------------- Rotational constants (GHZ): 6.5736961 2.0245270 1.7091023 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6804604332 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.686464429 A.U. after 12 cycles Convg = 0.3219D-08 -V/T = 2.0028 ********************************************************************** 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 -- -11.18033 -11.17356 -11.16651 -11.16594 -11.16547 Alpha occ. eigenvalues -- -11.16087 -1.09758 -1.04058 -0.97463 -0.85838 Alpha occ. eigenvalues -- -0.76546 -0.74274 -0.64956 -0.62939 -0.59658 Alpha occ. eigenvalues -- -0.59556 -0.54955 -0.52132 -0.50739 -0.47005 Alpha occ. eigenvalues -- -0.45600 -0.36533 -0.35462 Alpha virt. eigenvalues -- 0.18481 0.19348 0.28671 0.29530 0.30396 Alpha virt. eigenvalues -- 0.30791 0.32724 0.35846 0.36396 0.36836 Alpha virt. eigenvalues -- 0.38005 0.38372 0.43798 0.48938 0.51403 Alpha virt. eigenvalues -- 0.59499 0.60396 0.86541 0.89215 0.94376 Alpha virt. eigenvalues -- 0.95056 0.96721 1.01660 1.02122 1.02865 Alpha virt. eigenvalues -- 1.08637 1.10106 1.11381 1.11733 1.14190 Alpha virt. eigenvalues -- 1.17274 1.18708 1.28283 1.30691 1.33860 Alpha virt. eigenvalues -- 1.34969 1.37889 1.39095 1.40493 1.44021 Alpha virt. eigenvalues -- 1.45531 1.51482 1.58896 1.64261 1.65299 Alpha virt. eigenvalues -- 1.72761 1.75309 2.01370 2.11133 2.30813 Alpha virt. eigenvalues -- 2.48721 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.191859 0.545137 0.397514 0.391768 -0.033022 -0.080111 2 C 0.545137 5.288070 -0.052246 -0.048435 0.389715 0.277918 3 H 0.397514 -0.052246 0.478182 -0.023549 0.001799 -0.002440 4 H 0.391768 -0.048435 -0.023549 0.476422 -0.001674 0.002554 5 H -0.033022 0.389715 0.001799 -0.001674 0.436464 -0.038657 6 C -0.080111 0.277918 -0.002440 0.002554 -0.038657 5.465800 7 H 0.000467 -0.046803 0.000119 -0.000061 0.000427 0.384061 8 H 0.001973 -0.047204 0.002177 0.000043 0.001899 0.393793 9 C 0.001291 -0.095298 0.000041 -0.000073 -0.002066 0.241168 10 H -0.000036 0.004225 -0.000002 0.000001 0.000020 -0.045504 11 H 0.000790 0.000243 0.000042 -0.000009 0.000347 -0.042432 12 C 0.000148 -0.007218 -0.000004 0.000001 0.004882 -0.093748 13 C 0.000064 -0.000783 -0.000001 0.000001 0.001553 0.001027 14 H -0.000003 0.000177 0.000000 0.000000 0.000098 0.000088 15 H 0.000000 0.000004 0.000000 0.000000 0.000072 -0.000080 16 H 0.000003 0.000060 0.000000 0.000000 0.000029 0.000051 7 8 9 10 11 12 1 C 0.000467 0.001973 0.001291 -0.000036 0.000790 0.000148 2 C -0.046803 -0.047204 -0.095298 0.004225 0.000243 -0.007218 3 H 0.000119 0.002177 0.000041 -0.000002 0.000042 -0.000004 4 H -0.000061 0.000043 -0.000073 0.000001 -0.000009 0.000001 5 H 0.000427 0.001899 -0.002066 0.000020 0.000347 0.004882 6 C 0.384061 0.393793 0.241168 -0.045504 -0.042432 -0.093748 7 H 0.507319 -0.021376 -0.048995 -0.000960 0.003295 -0.001497 8 H -0.021376 0.483766 -0.039216 -0.001626 -0.001269 0.003817 9 C -0.048995 -0.039216 5.457783 0.386956 0.388624 0.279441 10 H -0.000960 -0.001626 0.386956 0.495559 -0.020744 -0.045492 11 H 0.003295 -0.001269 0.388624 -0.020744 0.484313 -0.047912 12 C -0.001497 0.003817 0.279441 -0.045492 -0.047912 5.292171 13 C 0.000113 -0.000059 -0.080003 0.000712 0.002206 0.542077 14 H 0.002085 -0.000037 -0.040108 0.000050 0.002035 0.392983 15 H 0.000001 0.000001 0.002540 -0.000057 0.000048 -0.048704 16 H 0.000003 -0.000001 -0.002417 0.000098 0.002120 -0.051209 13 14 15 16 1 C 0.000064 -0.000003 0.000000 0.000003 2 C -0.000783 0.000177 0.000004 0.000060 3 H -0.000001 0.000000 0.000000 0.000000 4 H 0.000001 0.000000 0.000000 0.000000 5 H 0.001553 0.000098 0.000072 0.000029 6 C 0.001027 0.000088 -0.000080 0.000051 7 H 0.000113 0.002085 0.000001 0.000003 8 H -0.000059 -0.000037 0.000001 -0.000001 9 C -0.080003 -0.040108 0.002540 -0.002417 10 H 0.000712 0.000050 -0.000057 0.000098 11 H 0.002206 0.002035 0.000048 0.002120 12 C 0.542077 0.392983 -0.048704 -0.051209 13 C 5.191495 -0.034819 0.390869 0.397129 14 H -0.034819 0.458387 -0.001828 0.001881 15 H 0.390869 -0.001828 0.475487 -0.022972 16 H 0.397129 0.001881 -0.022972 0.468693 Mulliken atomic charges: 1 1 C -0.417843 2 C -0.207561 3 H 0.198368 4 H 0.203011 5 H 0.238110 6 C -0.463487 7 H 0.221803 8 H 0.223317 9 C -0.449667 10 H 0.226801 11 H 0.228303 12 C -0.219737 13 C -0.411579 14 H 0.219012 15 H 0.204618 16 H 0.206532 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016464 2 C 0.030549 6 C -0.018368 9 C 0.005437 12 C -0.000725 13 C -0.000429 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 756.6834 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1660 Y= 0.3377 Z= -0.0380 Tot= 0.3782 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.4734 YY= -37.6982 ZZ= -38.8419 XY= -1.1555 XZ= -1.8812 YZ= -0.0490 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.4689 YY= 1.3063 ZZ= 0.1626 XY= -1.1555 XZ= -1.8812 YZ= -0.0490 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -7.3592 YYY= 0.1400 ZZZ= -0.0816 XYY= 0.1706 XXY= -5.2073 XXZ= 2.9269 XZZ= 4.5454 YZZ= 0.9983 YYZ= -0.1480 XYZ= -1.5688 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -741.4421 YYYY= -224.9444 ZZZZ= -90.8321 XXXY= -12.2819 XXXZ= -25.1923 YYYX= 2.6661 YYYZ= 1.8662 ZZZX= -1.8667 ZZZY= -3.0079 XXYY= -144.8148 XXZZ= -139.5659 YYZZ= -53.4763 XXYZ= 0.9280 YYXZ= -0.2534 ZZXY= -4.3513 N-N= 2.176804604332D+02 E-N=-9.733904135386D+02 KE= 2.310313742428D+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 0.001652156 0.006428631 -0.005860742 2 6 0.005537529 -0.001179961 0.005351757 3 1 -0.005336577 -0.010107489 -0.012389363 4 1 -0.003636850 -0.010595098 0.012945724 5 1 0.006205763 0.012575916 0.012844322 6 6 -0.007833748 0.015145384 -0.021822712 7 1 0.007078093 -0.008999426 0.001122863 8 1 0.005071274 0.004317670 0.007827317 9 6 0.004457065 -0.013764958 -0.022874281 10 1 -0.002941887 -0.005593241 0.009715273 11 1 -0.005996521 0.006913679 0.001366474 12 6 -0.006250855 0.003066777 0.007347830 13 6 -0.003825962 -0.004673006 -0.008434888 14 1 -0.011216472 0.011630563 -0.001816158 15 1 0.005754824 0.008022496 0.013839389 16 1 0.011282167 -0.013187938 0.000837196 ------------------------------------------------------------------- Cartesian Forces: Max 0.022874281 RMS 0.009243040 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.018403510 RMS 0.007425886 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01477 0.01477 Eigenvalues --- 0.03069 0.03069 0.03069 0.03069 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.33875 0.33875 0.33875 0.33875 0.33875 Eigenvalues --- 0.33875 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.60481 0.60481 RFO step: Lambda=-1.23476248D-02 EMin= 2.36824006D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.10487213 RMS(Int)= 0.00224764 Iteration 2 RMS(Cart)= 0.00412112 RMS(Int)= 0.00023821 Iteration 3 RMS(Cart)= 0.00000747 RMS(Int)= 0.00023818 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00023818 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50562 -0.01599 0.00000 -0.02591 -0.02591 2.47971 R2 2.07542 -0.01662 0.00000 -0.04733 -0.04733 2.02809 R3 2.07542 -0.01695 0.00000 -0.04826 -0.04826 2.02715 R4 2.07542 -0.01840 0.00000 -0.05242 -0.05242 2.02301 R5 2.91018 -0.01166 0.00000 -0.03919 -0.03919 2.87099 R6 2.02201 0.01142 0.00000 0.02969 0.02969 2.05170 R7 2.02201 0.00983 0.00000 0.02555 0.02555 2.04756 R8 2.91018 0.01043 0.00000 0.03505 0.03505 2.94523 R9 2.02201 0.01152 0.00000 0.02995 0.02995 2.05196 R10 2.02201 0.00911 0.00000 0.02369 0.02369 2.04570 R11 2.91018 -0.01104 0.00000 -0.03709 -0.03709 2.87309 R12 2.50562 -0.01603 0.00000 -0.02597 -0.02597 2.47965 R13 2.07542 -0.01564 0.00000 -0.04455 -0.04455 2.03086 R14 2.07542 -0.01683 0.00000 -0.04795 -0.04795 2.02747 R15 2.07542 -0.01706 0.00000 -0.04860 -0.04860 2.02682 A1 2.14180 -0.00224 0.00000 -0.01300 -0.01300 2.12880 A2 2.14183 -0.00140 0.00000 -0.00811 -0.00811 2.13372 A3 1.99956 0.00364 0.00000 0.02111 0.02110 2.02066 A4 2.14180 -0.00755 0.00000 -0.03994 -0.03997 2.10182 A5 2.14183 0.00516 0.00000 0.02223 0.02219 2.16402 A6 1.99956 0.00239 0.00000 0.01771 0.01767 2.01723 A7 1.91063 -0.00222 0.00000 0.00147 0.00092 1.91155 A8 1.91063 -0.00485 0.00000 -0.02576 -0.02599 1.88464 A9 1.91063 0.01155 0.00000 0.05745 0.05713 1.96776 A10 1.91063 0.00022 0.00000 -0.02461 -0.02484 1.88579 A11 1.91063 -0.00311 0.00000 -0.00644 -0.00699 1.90364 A12 1.91063 -0.00159 0.00000 -0.00212 -0.00192 1.90871 A13 1.91063 -0.00270 0.00000 -0.01320 -0.01278 1.89785 A14 1.91063 -0.00279 0.00000 -0.00044 -0.00129 1.90935 A15 1.91063 0.01228 0.00000 0.05962 0.05928 1.96991 A16 1.91063 0.00077 0.00000 -0.01897 -0.01919 1.89144 A17 1.91063 -0.00511 0.00000 -0.03106 -0.03090 1.87973 A18 1.91063 -0.00246 0.00000 0.00405 0.00316 1.91379 A19 2.14180 0.00788 0.00000 0.03392 0.03392 2.17572 A20 1.99956 0.00066 0.00000 0.00972 0.00972 2.00927 A21 2.14183 -0.00854 0.00000 -0.04364 -0.04364 2.09819 A22 2.14180 -0.00100 0.00000 -0.00582 -0.00582 2.13598 A23 2.14183 -0.00290 0.00000 -0.01684 -0.01684 2.12500 A24 1.99956 0.00390 0.00000 0.02266 0.02266 2.02221 D1 -3.14157 -0.00025 0.00000 -0.00904 -0.00888 3.13274 D2 0.00003 0.00022 0.00000 0.00834 0.00818 0.00820 D3 0.00000 -0.00006 0.00000 -0.00454 -0.00438 -0.00439 D4 -3.14159 0.00041 0.00000 0.01283 0.01267 -3.12892 D5 -2.02842 0.00155 0.00000 0.00171 0.00167 -2.02675 D6 0.06597 -0.00251 0.00000 -0.04329 -0.04316 0.02281 D7 2.16037 -0.00035 0.00000 -0.02648 -0.02691 2.13346 D8 1.11318 0.00199 0.00000 0.01779 0.01798 1.13115 D9 -3.07561 -0.00207 0.00000 -0.02722 -0.02686 -3.10247 D10 -0.98122 0.00009 0.00000 -0.01040 -0.01061 -0.99183 D11 -3.14138 0.00225 0.00000 0.07257 0.07252 -3.06885 D12 -1.04698 -0.00017 0.00000 0.04098 0.04082 -1.00616 D13 1.04741 0.00264 0.00000 0.08218 0.08228 1.12970 D14 1.04741 -0.00020 0.00000 0.03953 0.03946 1.08688 D15 -3.14138 -0.00261 0.00000 0.00794 0.00776 -3.13361 D16 -1.04698 0.00019 0.00000 0.04914 0.04922 -0.99776 D17 -1.04698 0.00241 0.00000 0.07491 0.07498 -0.97200 D18 1.04741 -0.00001 0.00000 0.04332 0.04328 1.09070 D19 -3.14138 0.00280 0.00000 0.08452 0.08474 -3.05663 D20 -2.14309 -0.00046 0.00000 -0.00799 -0.00839 -2.15148 D21 0.99852 -0.00038 0.00000 -0.00518 -0.00554 0.99298 D22 2.04570 -0.00155 0.00000 -0.00931 -0.00908 2.03662 D23 -1.09587 -0.00147 0.00000 -0.00650 -0.00623 -1.10210 D24 -0.04869 0.00215 0.00000 0.03046 0.03057 -0.01812 D25 3.09292 0.00222 0.00000 0.03327 0.03342 3.12634 D26 -3.14157 -0.00002 0.00000 0.00021 0.00018 -3.14139 D27 0.00003 0.00008 0.00000 0.00244 0.00241 0.00244 D28 0.00000 -0.00010 0.00000 -0.00283 -0.00280 -0.00281 D29 -3.14159 0.00000 0.00000 -0.00060 -0.00058 3.14102 Item Value Threshold Converged? Maximum Force 0.018404 0.000450 NO RMS Force 0.007426 0.000300 NO Maximum Displacement 0.278913 0.001800 NO RMS Displacement 0.102362 0.001200 NO Predicted change in Energy=-6.662805D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.971253 4.825054 -0.954680 2 6 0 1.453788 3.620219 -1.004567 3 1 0 2.227447 5.295418 -0.024665 4 1 0 2.161295 5.403490 -1.837873 5 1 0 1.199945 3.177764 -1.945751 6 6 0 1.153783 2.773328 0.220556 7 1 0 1.771738 1.880771 0.204843 8 1 0 1.418990 3.349813 1.098821 9 6 0 -0.344524 2.353824 0.310906 10 1 0 -0.501116 1.817651 1.242069 11 1 0 -0.966166 3.240045 0.318784 12 6 0 -0.771738 1.439685 -0.826358 13 6 0 -1.760361 1.688418 -1.652529 14 1 0 -0.199498 0.535312 -0.924351 15 1 0 -2.030951 1.016208 -2.443740 16 1 0 -2.347735 2.582637 -1.576917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.312207 0.000000 3 H 1.073221 2.089269 0.000000 4 H 1.072723 2.091655 1.817630 0.000000 5 H 2.071402 1.070528 3.038221 2.426868 0.000000 6 C 2.501803 1.519261 2.752058 3.488547 2.204220 7 H 3.170663 2.142299 3.452558 4.090720 2.575693 8 H 2.588088 2.120984 2.387719 3.659615 3.057287 9 C 3.615454 2.562841 3.921813 4.494090 2.856005 10 H 4.470211 3.481131 4.598318 5.425193 3.860792 11 H 3.572450 2.784236 3.813356 4.371805 3.134332 12 C 4.359036 3.120810 4.950202 5.033647 2.856833 13 C 4.924473 3.805584 5.618096 5.405137 3.326792 14 H 4.807803 3.500920 5.418312 5.486987 3.159787 15 H 5.722084 4.582084 6.503653 6.098380 3.919057 16 H 4.906045 3.981926 5.540844 5.325097 3.616110 6 7 8 9 10 6 C 0.000000 7 H 1.085713 0.000000 8 H 1.083522 1.755481 0.000000 9 C 1.558547 2.171081 2.173198 0.000000 10 H 2.166910 2.499137 2.460660 1.085849 0.000000 11 H 2.172937 3.058877 2.511867 1.082538 1.758388 12 C 2.565592 2.779785 3.486287 1.520372 2.120020 13 C 3.630112 3.995317 4.520889 2.510465 3.159287 14 H 2.854977 2.640286 3.825460 2.203152 2.535497 15 H 4.508710 4.714117 5.467864 3.495901 4.070367 16 H 3.940545 4.542834 4.683626 2.762079 3.455703 11 12 13 14 15 11 H 0.000000 12 C 2.142533 0.000000 13 C 2.631419 1.312175 0.000000 14 H 3.073881 1.074687 2.072726 0.000000 15 H 3.702804 2.093053 1.072893 2.427761 0.000000 16 H 2.436103 2.086491 1.072545 3.038471 1.818085 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 -2.563897 -0.687568 0.191672 2 6 0 -1.386496 -0.411371 -0.317573 3 1 0 -3.151019 0.053047 0.700180 4 1 0 -2.998834 -1.666245 0.130397 5 1 0 -0.818202 -1.171476 -0.812863 6 6 0 -0.726814 0.954984 -0.239801 7 1 0 -0.612264 1.360095 -1.240569 8 1 0 -1.384708 1.612954 0.315421 9 6 0 0.667666 0.912183 0.454939 10 1 0 1.045363 1.926507 0.541884 11 1 0 0.560757 0.501377 1.450779 12 6 0 1.691645 0.102875 -0.324816 13 6 0 2.354834 -0.922521 0.155336 14 1 0 1.856190 0.428017 -1.335835 15 1 0 3.070653 -1.468258 -0.428507 16 1 0 2.210430 -1.267509 1.160565 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1628112 1.8657647 1.6223276 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.7125864684 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.692038591 A.U. after 12 cycles Convg = 0.2585D-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 0.001607612 0.004967308 -0.000386412 2 6 -0.004962943 -0.007239030 0.005753432 3 1 0.000206405 0.000285216 0.001362276 4 1 0.000136924 -0.000532950 -0.001116464 5 1 -0.000557824 -0.001007543 -0.003368893 6 6 -0.001381788 0.003943812 -0.004390479 7 1 -0.000106216 -0.000891545 0.000275714 8 1 -0.000446679 -0.002362278 0.002434455 9 6 0.000724471 -0.003372815 -0.005409858 10 1 0.001041395 0.001716350 0.001967216 11 1 -0.000031810 0.000677672 0.000840652 12 6 0.006870939 0.004446019 0.006030444 13 6 -0.003413630 0.000847552 -0.003977851 14 1 0.000558010 -0.001791471 -0.000495958 15 1 0.000319448 -0.001245574 0.000272618 16 1 -0.000564315 0.001559276 0.000209106 ------------------------------------------------------------------- Cartesian Forces: Max 0.007239030 RMS 0.002861880 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006088043 RMS 0.001914569 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= -5.57D-03 DEPred=-6.66D-03 R= 8.37D-01 SS= 1.41D+00 RLast= 2.79D-01 DXNew= 5.0454D-01 8.3733D-01 Trust test= 8.37D-01 RLast= 2.79D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00237 0.00246 0.01433 0.01435 Eigenvalues --- 0.03068 0.03069 0.03069 0.03070 0.03952 Eigenvalues --- 0.04031 0.05297 0.05315 0.09226 0.09335 Eigenvalues --- 0.12772 0.12824 0.15548 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16043 0.21528 0.22000 Eigenvalues --- 0.22008 0.23606 0.26527 0.28519 0.29151 Eigenvalues --- 0.33710 0.33875 0.33875 0.33875 0.33875 Eigenvalues --- 0.36646 0.37227 0.37230 0.37230 0.37289 Eigenvalues --- 0.60481 0.63454 RFO step: Lambda=-1.01224367D-03 EMin= 2.36452848D-03 Quartic linear search produced a step of -0.08095. Iteration 1 RMS(Cart)= 0.05773883 RMS(Int)= 0.00149325 Iteration 2 RMS(Cart)= 0.00199487 RMS(Int)= 0.00004459 Iteration 3 RMS(Cart)= 0.00000187 RMS(Int)= 0.00004457 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004457 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.47971 0.00510 0.00210 0.00423 0.00633 2.48604 R2 2.02809 0.00135 0.00383 -0.00273 0.00110 2.02919 R3 2.02715 0.00066 0.00391 -0.00475 -0.00084 2.02631 R4 2.02301 0.00351 0.00424 0.00239 0.00664 2.02964 R5 2.87099 -0.00448 0.00317 -0.01965 -0.01647 2.85451 R6 2.05170 0.00067 -0.00240 0.00565 0.00324 2.05494 R7 2.04756 0.00061 -0.00207 0.00494 0.00287 2.05043 R8 2.94523 -0.00609 -0.00284 -0.01475 -0.01759 2.92764 R9 2.05196 0.00069 -0.00242 0.00573 0.00331 2.05526 R10 2.04570 0.00058 -0.00192 0.00462 0.00270 2.04840 R11 2.87309 -0.00488 0.00300 -0.02064 -0.01763 2.85545 R12 2.47965 0.00518 0.00210 0.00434 0.00645 2.48610 R13 2.03086 0.00185 0.00361 -0.00102 0.00258 2.03345 R14 2.02747 0.00050 0.00388 -0.00513 -0.00125 2.02623 R15 2.02682 0.00162 0.00393 -0.00218 0.00175 2.02857 A1 2.12880 0.00015 0.00105 -0.00092 0.00012 2.12892 A2 2.13372 -0.00107 0.00066 -0.00716 -0.00652 2.12720 A3 2.02066 0.00092 -0.00171 0.00812 0.00640 2.02706 A4 2.10182 -0.00108 0.00324 -0.01082 -0.00758 2.09424 A5 2.16402 0.00098 -0.00180 0.00708 0.00528 2.16930 A6 2.01723 0.00011 -0.00143 0.00382 0.00238 2.01961 A7 1.91155 0.00145 -0.00007 0.00286 0.00264 1.91420 A8 1.88464 0.00375 0.00210 0.02847 0.03058 1.91523 A9 1.96776 -0.00472 -0.00462 -0.01138 -0.01599 1.95177 A10 1.88579 -0.00100 0.00201 -0.00864 -0.00675 1.87904 A11 1.90364 0.00083 0.00057 -0.00798 -0.00743 1.89621 A12 1.90871 -0.00018 0.00016 -0.00308 -0.00285 1.90587 A13 1.89785 -0.00024 0.00103 -0.00798 -0.00690 1.89095 A14 1.90935 0.00079 0.00010 -0.00334 -0.00315 1.90620 A15 1.96991 -0.00432 -0.00480 -0.00946 -0.01419 1.95572 A16 1.89144 -0.00090 0.00155 -0.00743 -0.00602 1.88543 A17 1.87973 0.00305 0.00250 0.01906 0.02149 1.90122 A18 1.91379 0.00173 -0.00026 0.00922 0.00895 1.92274 A19 2.17572 0.00067 -0.00275 0.00736 0.00461 2.18033 A20 2.00927 0.00023 -0.00079 0.00318 0.00239 2.01166 A21 2.09819 -0.00090 0.00353 -0.01056 -0.00703 2.09116 A22 2.13598 -0.00125 0.00047 -0.00793 -0.00747 2.12851 A23 2.12500 0.00031 0.00136 -0.00053 0.00083 2.12583 A24 2.02221 0.00094 -0.00183 0.00847 0.00663 2.02884 D1 3.13274 0.00008 0.00072 0.00309 0.00378 3.13652 D2 0.00820 -0.00008 -0.00066 -0.00312 -0.00376 0.00444 D3 -0.00439 -0.00026 0.00035 -0.00616 -0.00583 -0.01021 D4 -3.12892 -0.00042 -0.00103 -0.01237 -0.01337 3.14090 D5 -2.02675 -0.00092 -0.00014 -0.02266 -0.02283 -2.04958 D6 0.02281 0.00081 0.00349 -0.01525 -0.01166 0.01115 D7 2.13346 0.00017 0.00218 -0.00682 -0.00463 2.12882 D8 1.13115 -0.00107 -0.00146 -0.02846 -0.02999 1.10116 D9 -3.10247 0.00067 0.00217 -0.02105 -0.01882 -3.12129 D10 -0.99183 0.00003 0.00086 -0.01263 -0.01179 -1.00362 D11 -3.06885 -0.00002 -0.00587 0.05505 0.04923 -3.01962 D12 -1.00616 -0.00080 -0.00330 0.03954 0.03627 -0.96988 D13 1.12970 -0.00097 -0.00666 0.04249 0.03586 1.16555 D14 1.08688 0.00070 -0.00319 0.06467 0.06146 1.14834 D15 -3.13361 -0.00008 -0.00063 0.04916 0.04850 -3.08511 D16 -0.99776 -0.00025 -0.00398 0.05211 0.04809 -0.94967 D17 -0.97200 0.00152 -0.00607 0.08152 0.07545 -0.89655 D18 1.09070 0.00075 -0.00350 0.06601 0.06249 1.15319 D19 -3.05663 0.00057 -0.00686 0.06896 0.06208 -2.99456 D20 -2.15148 0.00016 0.00068 0.07174 0.07242 -2.07906 D21 0.99298 0.00025 0.00045 0.07770 0.07816 1.07115 D22 2.03662 0.00106 0.00073 0.07467 0.07548 2.11211 D23 -1.10210 0.00115 0.00050 0.08064 0.08123 -1.02087 D24 -0.01812 -0.00055 -0.00247 0.06762 0.06505 0.04693 D25 3.12634 -0.00046 -0.00271 0.07358 0.07079 -3.08605 D26 -3.14139 0.00052 -0.00001 0.01653 0.01651 -3.12488 D27 0.00244 0.00026 -0.00020 0.00934 0.00914 0.01158 D28 -0.00281 0.00042 0.00023 0.01030 0.01054 0.00773 D29 3.14102 0.00016 0.00005 0.00311 0.00317 -3.13900 Item Value Threshold Converged? Maximum Force 0.006088 0.000450 NO RMS Force 0.001915 0.000300 NO Maximum Displacement 0.198337 0.001800 NO RMS Displacement 0.057722 0.001200 NO Predicted change in Energy=-5.980763D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.933167 4.827665 -0.955032 2 6 0 1.412416 3.620485 -1.002153 3 1 0 2.219282 5.287784 -0.027951 4 1 0 2.100631 5.407178 -1.841544 5 1 0 1.133270 3.192710 -1.946953 6 6 0 1.154046 2.757164 0.210144 7 1 0 1.753040 1.851634 0.149143 8 1 0 1.451130 3.288482 1.108339 9 6 0 -0.338234 2.357091 0.324965 10 1 0 -0.483704 1.846710 1.274291 11 1 0 -0.948518 3.252926 0.328763 12 6 0 -0.767427 1.439170 -0.795953 13 6 0 -1.707054 1.712462 -1.675258 14 1 0 -0.248878 0.497443 -0.842305 15 1 0 -1.984239 1.018159 -2.443892 16 1 0 -2.242779 2.642576 -1.660057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315555 0.000000 3 H 1.073802 2.092842 0.000000 4 H 1.072279 2.090571 1.821387 0.000000 5 H 2.072877 1.074040 3.041599 2.418837 0.000000 6 C 2.500327 1.510544 2.755985 3.482531 2.200727 7 H 3.179373 2.137836 3.472157 4.089688 2.564414 8 H 2.618958 2.136797 2.424545 3.689517 3.073275 9 C 3.591851 2.534203 3.905688 4.465967 2.832878 10 H 4.438157 3.453078 4.565409 5.391118 3.847432 11 H 3.525909 2.735040 3.781910 4.318372 3.084858 12 C 4.335944 3.090691 4.931743 5.006407 2.830610 13 C 4.845041 3.718161 5.559916 5.308206 3.214404 14 H 4.850242 3.541023 5.449987 5.533911 3.224135 15 H 5.663489 4.515305 6.460345 6.025983 3.833338 16 H 4.765522 3.840521 5.437912 5.151813 3.432589 6 7 8 9 10 6 C 0.000000 7 H 1.087428 0.000000 8 H 1.085040 1.753779 0.000000 9 C 1.549239 2.158663 2.164022 0.000000 10 H 2.154892 2.503798 2.418642 1.087598 0.000000 11 H 2.163475 3.048655 2.523354 1.083966 1.757134 12 C 2.537991 2.723249 3.459521 1.511041 2.128967 13 C 3.582184 3.914084 4.495151 2.508009 3.196006 14 H 2.860452 2.612370 3.805909 2.197452 2.521040 15 H 4.462833 4.624474 5.438242 3.488357 4.094263 16 H 3.879331 4.457058 4.661135 2.765702 3.512571 11 12 13 14 15 11 H 0.000000 12 C 2.141844 0.000000 13 C 2.639036 1.315585 0.000000 14 H 3.074668 1.076053 2.072766 0.000000 15 H 3.708708 2.091311 1.072234 2.418202 0.000000 16 H 2.450112 2.090820 1.073473 3.040717 1.822078 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 -2.542678 -0.685084 0.180323 2 6 0 -1.354879 -0.406548 -0.311851 3 1 0 -3.146519 0.059322 0.664356 4 1 0 -2.965593 -1.668396 0.116901 5 1 0 -0.775858 -1.177165 -0.785608 6 6 0 -0.707996 0.957235 -0.253693 7 1 0 -0.553955 1.332717 -1.262546 8 1 0 -1.364158 1.652380 0.259665 9 6 0 0.659345 0.915695 0.473490 10 1 0 1.014422 1.936684 0.593368 11 1 0 0.525506 0.488971 1.460899 12 6 0 1.689564 0.125992 -0.299985 13 6 0 2.294591 -0.956359 0.139585 14 1 0 1.926143 0.512105 -1.276119 15 1 0 3.030921 -1.471920 -0.444967 16 1 0 2.081420 -1.370281 1.106835 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0591095 1.9196281 1.6540015 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6277954786 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.692611218 A.U. after 11 cycles Convg = 0.5028D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000295727 0.000395993 -0.000140510 2 6 0.000485588 -0.000804999 0.001941756 3 1 0.000203082 0.000196507 0.000724836 4 1 -0.000230701 0.000487750 -0.000887145 5 1 -0.000261947 -0.000437581 -0.000523056 6 6 0.000851259 0.000803741 -0.000954091 7 1 0.000112184 0.000247069 0.000077668 8 1 0.000344729 -0.000328695 -0.000548013 9 6 -0.001172696 -0.000793631 -0.000468604 10 1 -0.000386090 0.000396100 -0.000471385 11 1 -0.000016117 -0.000295922 0.000269041 12 6 -0.000079728 0.000696132 0.002155138 13 6 -0.000248405 0.000227048 -0.000419061 14 1 0.000327871 -0.000817878 -0.000151335 15 1 0.000282367 -0.000571014 -0.000913917 16 1 -0.000507124 0.000599379 0.000308678 ------------------------------------------------------------------- Cartesian Forces: Max 0.002155138 RMS 0.000663210 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001901172 RMS 0.000480682 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= -5.73D-04 DEPred=-5.98D-04 R= 9.57D-01 SS= 1.41D+00 RLast= 2.57D-01 DXNew= 8.4853D-01 7.7168D-01 Trust test= 9.57D-01 RLast= 2.57D-01 DXMaxT set to 7.72D-01 ITU= 1 1 0 Use linear search instead of GDIIS. DSYEVD returned Info= 85 IAlg= 4 N= 42 NDim= 42 NE2= 776700 trying DSYEV. Eigenvalues --- 0.00236 0.00240 0.00253 0.01426 0.01450 Eigenvalues --- 0.03069 0.03069 0.03069 0.03188 0.04024 Eigenvalues --- 0.04089 0.05249 0.05356 0.09059 0.09562 Eigenvalues --- 0.12680 0.12887 0.15042 0.16000 0.16000 Eigenvalues --- 0.16000 0.16033 0.16045 0.20612 0.21982 Eigenvalues --- 0.22031 0.23467 0.25808 0.28519 0.31966 Eigenvalues --- 0.33865 0.33875 0.33875 0.33875 0.34178 Eigenvalues --- 0.35975 0.37089 0.37230 0.37230 0.37326 Eigenvalues --- 0.60481 0.61686 RFO step: Lambda=-1.14526757D-04 EMin= 2.36375060D-03 Quartic linear search produced a step of 0.01842. Iteration 1 RMS(Cart)= 0.02088307 RMS(Int)= 0.00020107 Iteration 2 RMS(Cart)= 0.00038459 RMS(Int)= 0.00001527 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00001527 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48604 0.00109 0.00012 0.00229 0.00241 2.48845 R2 2.02919 0.00076 0.00002 0.00245 0.00247 2.03166 R3 2.02631 0.00096 -0.00002 0.00291 0.00289 2.02920 R4 2.02964 0.00070 0.00012 0.00264 0.00277 2.03241 R5 2.85451 -0.00090 -0.00030 -0.00423 -0.00453 2.84998 R6 2.05494 -0.00015 0.00006 -0.00024 -0.00018 2.05476 R7 2.05043 -0.00052 0.00005 -0.00127 -0.00122 2.04921 R8 2.92764 0.00190 -0.00032 0.00549 0.00516 2.93280 R9 2.05526 -0.00055 0.00006 -0.00132 -0.00126 2.05401 R10 2.04840 -0.00023 0.00005 -0.00050 -0.00045 2.04795 R11 2.85545 -0.00074 -0.00032 -0.00374 -0.00407 2.85138 R12 2.48610 0.00108 0.00012 0.00228 0.00240 2.48850 R13 2.03345 0.00088 0.00005 0.00289 0.00293 2.03638 R14 2.02623 0.00095 -0.00002 0.00285 0.00283 2.02905 R15 2.02857 0.00078 0.00003 0.00253 0.00256 2.03113 A1 2.12892 -0.00004 0.00000 -0.00023 -0.00023 2.12868 A2 2.12720 -0.00020 -0.00012 -0.00166 -0.00178 2.12542 A3 2.02706 0.00024 0.00012 0.00192 0.00203 2.02908 A4 2.09424 -0.00021 -0.00014 -0.00110 -0.00126 2.09298 A5 2.16930 0.00083 0.00010 0.00409 0.00417 2.17347 A6 2.01961 -0.00062 0.00004 -0.00309 -0.00306 2.01655 A7 1.91420 -0.00006 0.00005 -0.00045 -0.00040 1.91379 A8 1.91523 -0.00027 0.00056 -0.00026 0.00030 1.91553 A9 1.95177 0.00012 -0.00029 0.00004 -0.00026 1.95151 A10 1.87904 -0.00017 -0.00012 -0.00344 -0.00357 1.87547 A11 1.89621 0.00007 -0.00014 0.00095 0.00081 1.89702 A12 1.90587 0.00031 -0.00005 0.00304 0.00299 1.90886 A13 1.89095 0.00041 -0.00013 0.00314 0.00302 1.89397 A14 1.90620 0.00009 -0.00006 0.00068 0.00062 1.90682 A15 1.95572 -0.00026 -0.00026 -0.00157 -0.00183 1.95389 A16 1.88543 -0.00027 -0.00011 -0.00399 -0.00410 1.88133 A17 1.90122 -0.00012 0.00040 0.00025 0.00064 1.90186 A18 1.92274 0.00015 0.00016 0.00140 0.00156 1.92431 A19 2.18033 0.00028 0.00008 0.00158 0.00160 2.18193 A20 2.01166 0.00002 0.00004 0.00055 0.00053 2.01219 A21 2.09116 -0.00030 -0.00013 -0.00197 -0.00217 2.08899 A22 2.12851 -0.00024 -0.00014 -0.00198 -0.00212 2.12639 A23 2.12583 -0.00004 0.00002 -0.00013 -0.00012 2.12571 A24 2.02884 0.00027 0.00012 0.00213 0.00225 2.03109 D1 3.13652 -0.00005 0.00007 -0.00488 -0.00482 3.13170 D2 0.00444 0.00013 -0.00007 0.00746 0.00740 0.01184 D3 -0.01021 0.00019 -0.00011 0.00246 0.00235 -0.00786 D4 3.14090 0.00037 -0.00025 0.01481 0.01456 -3.12772 D5 -2.04958 0.00007 -0.00042 -0.01672 -0.01714 -2.06672 D6 0.01115 -0.00034 -0.00021 -0.02133 -0.02154 -0.01039 D7 2.12882 -0.00006 -0.00009 -0.01764 -0.01772 2.11110 D8 1.10116 0.00024 -0.00055 -0.00486 -0.00541 1.09575 D9 -3.12129 -0.00017 -0.00035 -0.00947 -0.00982 -3.13111 D10 -1.00362 0.00011 -0.00022 -0.00578 -0.00600 -1.00962 D11 -3.01962 0.00008 0.00091 0.02346 0.02437 -2.99525 D12 -0.96988 0.00004 0.00067 0.02085 0.02152 -0.94836 D13 1.16555 0.00012 0.00066 0.02205 0.02271 1.18827 D14 1.14834 0.00003 0.00113 0.02336 0.02449 1.17283 D15 -3.08511 -0.00001 0.00089 0.02075 0.02164 -3.06347 D16 -0.94967 0.00007 0.00089 0.02195 0.02283 -0.92684 D17 -0.89655 0.00002 0.00139 0.02525 0.02664 -0.86991 D18 1.15319 -0.00001 0.00115 0.02263 0.02378 1.17698 D19 -2.99456 0.00006 0.00114 0.02383 0.02498 -2.96958 D20 -2.07906 0.00028 0.00133 0.03224 0.03358 -2.04548 D21 1.07115 -0.00004 0.00144 0.01037 0.01180 1.08295 D22 2.11211 0.00000 0.00139 0.02914 0.03054 2.14265 D23 -1.02087 -0.00031 0.00150 0.00727 0.00876 -1.01211 D24 0.04693 0.00032 0.00120 0.03302 0.03422 0.08115 D25 -3.08605 0.00000 0.00130 0.01114 0.01244 -3.07361 D26 -3.12488 -0.00061 0.00030 -0.02520 -0.02489 3.13342 D27 0.01158 -0.00042 0.00017 -0.01928 -0.01910 -0.00753 D28 0.00773 -0.00028 0.00019 -0.00238 -0.00220 0.00553 D29 -3.13900 -0.00009 0.00006 0.00354 0.00358 -3.13541 Item Value Threshold Converged? Maximum Force 0.001901 0.000450 NO RMS Force 0.000481 0.000300 NO Maximum Displacement 0.063861 0.001800 NO RMS Displacement 0.020912 0.001200 NO Predicted change in Energy=-5.826224D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.924802 4.831409 -0.952402 2 6 0 1.410256 3.620288 -1.002091 3 1 0 2.217099 5.287968 -0.023978 4 1 0 2.074106 5.419180 -1.838572 5 1 0 1.120753 3.198850 -1.948287 6 6 0 1.157931 2.748564 0.202454 7 1 0 1.748644 1.838915 0.125734 8 1 0 1.472924 3.266105 1.101811 9 6 0 -0.339236 2.360099 0.329746 10 1 0 -0.486971 1.863532 1.285266 11 1 0 -0.943327 3.259837 0.327232 12 6 0 -0.777605 1.433494 -0.777492 13 6 0 -1.694161 1.715215 -1.680082 14 1 0 -0.272647 0.482027 -0.808511 15 1 0 -1.961846 1.018508 -2.451989 16 1 0 -2.214574 2.655646 -1.684290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316830 0.000000 3 H 1.075107 2.094960 0.000000 4 H 1.073808 2.091988 1.824942 0.000000 5 H 2.074495 1.075503 3.044561 2.418840 0.000000 6 C 2.502004 1.508144 2.760739 3.483871 2.197686 7 H 3.185660 2.135366 3.483939 4.096673 2.558366 8 H 2.621862 2.134427 2.430870 3.693644 3.071099 9 C 3.588474 2.534283 3.902869 4.459126 2.832756 10 H 4.430812 3.452197 4.555532 5.381460 3.850158 11 H 3.511904 2.726973 3.771599 4.296321 3.072806 12 C 4.345046 3.101491 4.938927 5.014364 2.844469 13 C 4.830847 3.704913 5.550243 5.286239 3.193251 14 H 4.875101 3.566275 5.469131 5.562711 3.259107 15 H 5.647389 4.499171 6.448806 6.002592 3.809203 16 H 4.733290 3.812521 5.415300 5.104282 3.389568 6 7 8 9 10 6 C 0.000000 7 H 1.087331 0.000000 8 H 1.084396 1.750891 0.000000 9 C 1.551973 2.161595 2.168146 0.000000 10 H 2.159043 2.518550 2.417035 1.086933 0.000000 11 H 2.166162 3.050628 2.537377 1.083726 1.753784 12 C 2.536928 2.713322 3.457619 1.508887 2.127058 13 C 3.570180 3.889625 4.491617 2.508208 3.205089 14 H 2.864576 2.607600 3.800979 2.197093 2.517617 15 H 4.446591 4.591891 5.429442 3.488664 4.105654 16 H 3.865518 4.432869 4.661831 2.767775 3.525666 11 12 13 14 15 11 H 0.000000 12 C 2.140890 0.000000 13 C 2.641765 1.316856 0.000000 14 H 3.075054 1.077606 2.073907 0.000000 15 H 3.712817 2.092505 1.073730 2.417069 0.000000 16 H 2.455064 2.093040 1.074829 3.043466 1.825775 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 -2.542109 -0.680623 0.179906 2 6 0 -1.354188 -0.403107 -0.315947 3 1 0 -3.147335 0.067118 0.659947 4 1 0 -2.959600 -1.668613 0.128527 5 1 0 -0.772596 -1.178876 -0.781394 6 6 0 -0.701838 0.955618 -0.262979 7 1 0 -0.534085 1.320364 -1.273478 8 1 0 -1.361565 1.659846 0.231730 9 6 0 0.658533 0.913515 0.482834 10 1 0 1.008200 1.933364 0.620904 11 1 0 0.514623 0.477054 1.464289 12 6 0 1.699598 0.137958 -0.286213 13 6 0 2.279962 -0.967689 0.131916 14 1 0 1.954642 0.542320 -1.251966 15 1 0 3.010986 -1.483126 -0.462075 16 1 0 2.046982 -1.403484 1.086411 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0328461 1.9253490 1.6570916 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6300815311 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.692653265 A.U. after 10 cycles Convg = 0.8777D-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 -0.000363113 -0.000330986 -0.000069487 2 6 -0.000251773 0.000848024 -0.000289664 3 1 0.000035742 -0.000166113 -0.000201136 4 1 0.000082603 -0.000200814 0.000184761 5 1 0.000265657 0.000059130 0.000222186 6 6 0.000855280 -0.000199940 0.000026071 7 1 -0.000153112 -0.000051837 0.000071053 8 1 -0.000097701 0.000078009 -0.000029718 9 6 -0.000950060 -0.000250876 0.000631330 10 1 0.000206027 0.000111084 -0.000003868 11 1 0.000116641 0.000034284 -0.000023953 12 6 0.000328362 0.000228189 -0.001046584 13 6 0.000310575 -0.000043586 0.000029201 14 1 -0.000370238 0.000095265 0.000143560 15 1 -0.000066875 0.000081859 0.000241915 16 1 0.000051988 -0.000291693 0.000114335 ------------------------------------------------------------------- Cartesian Forces: Max 0.001046584 RMS 0.000333311 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000740769 RMS 0.000179051 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= -4.20D-05 DEPred=-5.83D-05 R= 7.22D-01 SS= 1.41D+00 RLast= 1.07D-01 DXNew= 1.2978D+00 3.2069D-01 Trust test= 7.22D-01 RLast= 1.07D-01 DXMaxT set to 7.72D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00224 0.00239 0.00274 0.01426 0.01697 Eigenvalues --- 0.02969 0.03069 0.03069 0.03374 0.04039 Eigenvalues --- 0.04077 0.05285 0.05348 0.09049 0.09662 Eigenvalues --- 0.12712 0.12896 0.14558 0.16000 0.16000 Eigenvalues --- 0.16000 0.16023 0.16059 0.19738 0.21961 Eigenvalues --- 0.22019 0.23344 0.26310 0.28519 0.31677 Eigenvalues --- 0.33865 0.33874 0.33875 0.33875 0.34215 Eigenvalues --- 0.36795 0.37145 0.37230 0.37250 0.37269 Eigenvalues --- 0.60477 0.64232 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-4.81283141D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.78924 0.21076 Iteration 1 RMS(Cart)= 0.00591383 RMS(Int)= 0.00001510 Iteration 2 RMS(Cart)= 0.00002209 RMS(Int)= 0.00000160 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000160 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48845 -0.00074 -0.00051 -0.00038 -0.00089 2.48756 R2 2.03166 -0.00023 -0.00052 0.00000 -0.00052 2.03113 R3 2.02920 -0.00025 -0.00061 0.00010 -0.00051 2.02869 R4 2.03241 -0.00029 -0.00058 -0.00010 -0.00068 2.03173 R5 2.84998 0.00020 0.00096 -0.00091 0.00004 2.85002 R6 2.05476 -0.00004 0.00004 -0.00004 0.00000 2.05476 R7 2.04921 -0.00002 0.00026 -0.00031 -0.00006 2.04915 R8 2.93280 0.00038 -0.00109 0.00291 0.00182 2.93462 R9 2.05401 -0.00008 0.00027 -0.00045 -0.00018 2.05382 R10 2.04795 -0.00004 0.00010 -0.00013 -0.00003 2.04791 R11 2.85138 0.00026 0.00086 -0.00059 0.00027 2.85165 R12 2.48850 -0.00052 -0.00051 -0.00010 -0.00060 2.48789 R13 2.03638 -0.00026 -0.00062 0.00008 -0.00054 2.03584 R14 2.02905 -0.00021 -0.00060 0.00018 -0.00042 2.02864 R15 2.03113 -0.00028 -0.00054 -0.00009 -0.00063 2.03050 A1 2.12868 -0.00002 0.00005 -0.00025 -0.00021 2.12848 A2 2.12542 0.00000 0.00038 -0.00057 -0.00019 2.12522 A3 2.02908 0.00003 -0.00043 0.00082 0.00040 2.02948 A4 2.09298 -0.00006 0.00027 -0.00071 -0.00045 2.09253 A5 2.17347 0.00006 -0.00088 0.00159 0.00071 2.17418 A6 2.01655 0.00000 0.00065 -0.00081 -0.00017 2.01638 A7 1.91379 0.00016 0.00008 0.00090 0.00099 1.91478 A8 1.91553 0.00005 -0.00006 -0.00013 -0.00020 1.91533 A9 1.95151 -0.00018 0.00005 -0.00058 -0.00053 1.95099 A10 1.87547 0.00003 0.00075 -0.00039 0.00037 1.87584 A11 1.89702 -0.00007 -0.00017 -0.00036 -0.00053 1.89649 A12 1.90886 0.00002 -0.00063 0.00056 -0.00007 1.90879 A13 1.89397 -0.00006 -0.00064 0.00038 -0.00025 1.89371 A14 1.90682 0.00002 -0.00013 -0.00066 -0.00079 1.90603 A15 1.95389 -0.00035 0.00039 -0.00170 -0.00132 1.95257 A16 1.88133 0.00001 0.00086 -0.00053 0.00033 1.88166 A17 1.90186 0.00028 -0.00014 0.00204 0.00190 1.90377 A18 1.92431 0.00011 -0.00033 0.00052 0.00019 1.92450 A19 2.18193 0.00008 -0.00034 0.00092 0.00058 2.18251 A20 2.01219 0.00002 -0.00011 0.00038 0.00027 2.01246 A21 2.08899 -0.00010 0.00046 -0.00124 -0.00078 2.08821 A22 2.12639 0.00004 0.00045 -0.00045 -0.00001 2.12638 A23 2.12571 -0.00005 0.00003 -0.00038 -0.00036 2.12534 A24 2.03109 0.00002 -0.00047 0.00084 0.00036 2.03144 D1 3.13170 0.00017 0.00102 0.00500 0.00602 3.13772 D2 0.01184 0.00003 -0.00156 0.00100 -0.00056 0.01128 D3 -0.00786 -0.00004 -0.00050 0.00171 0.00121 -0.00665 D4 -3.12772 -0.00019 -0.00307 -0.00230 -0.00537 -3.13310 D5 -2.06672 -0.00002 0.00361 -0.00474 -0.00113 -2.06785 D6 -0.01039 0.00014 0.00454 -0.00475 -0.00021 -0.01060 D7 2.11110 0.00007 0.00373 -0.00452 -0.00078 2.11032 D8 1.09575 -0.00016 0.00114 -0.00859 -0.00745 1.08830 D9 -3.13111 0.00000 0.00207 -0.00860 -0.00653 -3.13764 D10 -1.00962 -0.00007 0.00126 -0.00837 -0.00710 -1.01672 D11 -2.99525 0.00004 -0.00514 -0.00162 -0.00675 -3.00201 D12 -0.94836 0.00002 -0.00454 -0.00241 -0.00694 -0.95530 D13 1.18827 -0.00006 -0.00479 -0.00335 -0.00813 1.18013 D14 1.17283 0.00000 -0.00516 -0.00213 -0.00730 1.16553 D15 -3.06347 -0.00002 -0.00456 -0.00292 -0.00748 -3.07095 D16 -0.92684 -0.00010 -0.00481 -0.00386 -0.00868 -0.93551 D17 -0.86991 -0.00001 -0.00561 -0.00178 -0.00740 -0.87731 D18 1.17698 -0.00002 -0.00501 -0.00257 -0.00759 1.16939 D19 -2.96958 -0.00011 -0.00526 -0.00352 -0.00878 -2.97836 D20 -2.04548 -0.00008 -0.00708 0.00900 0.00191 -2.04356 D21 1.08295 0.00013 -0.00249 0.01388 0.01139 1.09434 D22 2.14265 0.00002 -0.00644 0.00824 0.00180 2.14445 D23 -1.01211 0.00023 -0.00185 0.01312 0.01128 -1.00083 D24 0.08115 -0.00022 -0.00721 0.00735 0.00014 0.08129 D25 -3.07361 -0.00001 -0.00262 0.01223 0.00961 -3.06399 D26 3.13342 0.00025 0.00524 0.00180 0.00704 3.14046 D27 -0.00753 -0.00001 0.00403 -0.00311 0.00091 -0.00662 D28 0.00553 0.00003 0.00046 -0.00329 -0.00282 0.00271 D29 -3.13541 -0.00023 -0.00076 -0.00821 -0.00896 3.13881 Item Value Threshold Converged? Maximum Force 0.000741 0.000450 NO RMS Force 0.000179 0.000300 YES Maximum Displacement 0.014426 0.001800 NO RMS Displacement 0.005917 0.001200 NO Predicted change in Energy=-8.804180D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.919653 4.830824 -0.955499 2 6 0 1.409143 3.618363 -1.001569 3 1 0 2.209465 5.291139 -0.028472 4 1 0 2.071900 5.414077 -1.843822 5 1 0 1.127283 3.191217 -1.947103 6 6 0 1.158630 2.748872 0.204995 7 1 0 1.750949 1.840012 0.131374 8 1 0 1.471604 3.269713 1.103116 9 6 0 -0.338705 2.357192 0.332195 10 1 0 -0.484407 1.856434 1.285726 11 1 0 -0.943528 3.256420 0.334191 12 6 0 -0.775359 1.436051 -0.780459 13 6 0 -1.691033 1.721056 -1.682446 14 1 0 -0.276326 0.481762 -0.810806 15 1 0 -1.961508 1.025483 -2.454093 16 1 0 -2.211612 2.661022 -1.682780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316360 0.000000 3 H 1.074830 2.094185 0.000000 4 H 1.073537 2.091226 1.824701 0.000000 5 H 2.073510 1.075144 3.043343 2.417452 0.000000 6 C 2.502084 1.508167 2.760775 3.483537 2.197312 7 H 3.186645 2.136100 3.485120 4.096138 2.556322 8 H 2.622157 2.134282 2.431274 3.693656 3.070596 9 C 3.588480 2.534650 3.902729 4.459890 2.835475 10 H 4.432786 3.452774 4.558647 5.383828 3.851023 11 H 3.512812 2.729527 3.770009 4.300236 3.081690 12 C 4.337997 3.095711 4.933190 5.006228 2.839316 13 C 4.820390 3.697900 5.540307 5.274857 3.189721 14 H 4.874177 3.565875 5.470038 5.559589 3.256139 15 H 5.638246 4.493789 6.440223 5.991709 3.806320 16 H 4.722746 3.806628 5.403718 5.094480 3.391046 6 7 8 9 10 6 C 0.000000 7 H 1.087331 0.000000 8 H 1.084366 1.751103 0.000000 9 C 1.552935 2.162050 2.168925 0.000000 10 H 2.159629 2.515873 2.420059 1.086835 0.000000 11 H 2.166417 3.050828 2.534617 1.083709 1.753902 12 C 2.536718 2.716037 3.458181 1.509028 2.128496 13 C 3.569233 3.892472 4.489986 2.508433 3.206917 14 H 2.868927 2.615797 3.806709 2.197176 2.515644 15 H 4.447031 4.596786 5.429233 3.488601 4.105917 16 H 3.863929 4.434761 4.658090 2.767709 3.527411 11 12 13 14 15 11 H 0.000000 12 C 2.141138 0.000000 13 C 2.642524 1.316536 0.000000 14 H 3.074883 1.077322 2.072921 0.000000 15 H 3.713206 2.092025 1.073508 2.415754 0.000000 16 H 2.455750 2.092262 1.074495 3.042178 1.825504 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 -2.537392 -0.683828 0.181240 2 6 0 -1.351888 -0.401698 -0.316543 3 1 0 -3.143135 0.060780 0.664865 4 1 0 -2.953909 -1.671612 0.123992 5 1 0 -0.772266 -1.173309 -0.790450 6 6 0 -0.702525 0.958430 -0.262243 7 1 0 -0.536701 1.326176 -1.271973 8 1 0 -1.362832 1.659924 0.235502 9 6 0 0.660052 0.917214 0.481593 10 1 0 1.011169 1.937087 0.614956 11 1 0 0.516531 0.484798 1.464875 12 6 0 1.696768 0.135196 -0.287065 13 6 0 2.274197 -0.970941 0.132820 14 1 0 1.958101 0.540111 -1.250585 15 1 0 3.006556 -1.487029 -0.458553 16 1 0 2.041216 -1.403172 1.088558 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0032249 1.9314629 1.6600713 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6772680967 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.692660068 A.U. after 10 cycles Convg = 0.2086D-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 0.000035033 -0.000110176 0.000042616 2 6 0.000127697 0.000040097 -0.000279108 3 1 -0.000048319 0.000042450 -0.000023673 4 1 -0.000025204 0.000003544 0.000058332 5 1 -0.000061987 0.000053300 0.000040826 6 6 0.000273579 -0.000087635 0.000162232 7 1 -0.000109189 0.000036875 -0.000042231 8 1 -0.000105220 0.000034556 0.000037677 9 6 -0.000245258 0.000138363 0.000179499 10 1 0.000106597 -0.000030410 -0.000095250 11 1 0.000085562 0.000025112 -0.000059425 12 6 -0.000162556 -0.000269321 -0.000047233 13 6 -0.000055507 -0.000050165 0.000162644 14 1 0.000088935 0.000091257 -0.000049536 15 1 0.000028969 0.000069306 -0.000003668 16 1 0.000066869 0.000012846 -0.000083702 ------------------------------------------------------------------- Cartesian Forces: Max 0.000279108 RMS 0.000109856 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000150173 RMS 0.000055553 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= -6.80D-06 DEPred=-8.80D-06 R= 7.73D-01 SS= 1.41D+00 RLast= 3.55D-02 DXNew= 1.2978D+00 1.0662D-01 Trust test= 7.73D-01 RLast= 3.55D-02 DXMaxT set to 7.72D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00231 0.00243 0.00274 0.01427 0.01852 Eigenvalues --- 0.03061 0.03069 0.03147 0.03683 0.04031 Eigenvalues --- 0.04377 0.05333 0.05371 0.08873 0.09171 Eigenvalues --- 0.12751 0.12864 0.15085 0.15996 0.16000 Eigenvalues --- 0.16000 0.16048 0.16077 0.20822 0.21867 Eigenvalues --- 0.22031 0.22906 0.26046 0.28533 0.31074 Eigenvalues --- 0.33864 0.33873 0.33875 0.33886 0.34117 Eigenvalues --- 0.36340 0.37148 0.37213 0.37234 0.37302 Eigenvalues --- 0.60470 0.63244 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-6.01027716D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.72632 0.21137 0.06231 Iteration 1 RMS(Cart)= 0.00129911 RMS(Int)= 0.00000140 Iteration 2 RMS(Cart)= 0.00000150 RMS(Int)= 0.00000079 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000079 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48756 -0.00007 0.00009 -0.00026 -0.00017 2.48739 R2 2.03113 -0.00002 -0.00001 -0.00003 -0.00004 2.03109 R3 2.02869 -0.00005 -0.00004 -0.00008 -0.00012 2.02857 R4 2.03173 -0.00004 0.00001 -0.00013 -0.00012 2.03161 R5 2.85002 0.00015 0.00027 0.00033 0.00060 2.85062 R6 2.05476 -0.00009 0.00001 -0.00024 -0.00023 2.05453 R7 2.04915 0.00002 0.00009 -0.00009 0.00000 2.04916 R8 2.93462 0.00009 -0.00082 0.00102 0.00020 2.93482 R9 2.05382 -0.00008 0.00013 -0.00034 -0.00021 2.05361 R10 2.04791 -0.00003 0.00004 -0.00013 -0.00009 2.04782 R11 2.85165 0.00011 0.00018 0.00033 0.00051 2.85216 R12 2.48789 -0.00007 0.00002 -0.00017 -0.00015 2.48774 R13 2.03584 -0.00004 -0.00004 -0.00007 -0.00011 2.03573 R14 2.02864 -0.00005 -0.00006 -0.00005 -0.00011 2.02853 R15 2.03050 -0.00002 0.00001 -0.00008 -0.00006 2.03044 A1 2.12848 0.00003 0.00007 0.00007 0.00014 2.12861 A2 2.12522 0.00001 0.00016 -0.00005 0.00012 2.12534 A3 2.02948 -0.00004 -0.00023 -0.00002 -0.00025 2.02923 A4 2.09253 0.00006 0.00020 0.00005 0.00025 2.09278 A5 2.17418 -0.00013 -0.00046 -0.00007 -0.00052 2.17366 A6 2.01638 0.00007 0.00024 0.00001 0.00025 2.01663 A7 1.91478 0.00000 -0.00025 0.00047 0.00023 1.91501 A8 1.91533 0.00002 0.00004 0.00004 0.00008 1.91541 A9 1.95099 0.00005 0.00016 -0.00023 -0.00007 1.95092 A10 1.87584 0.00006 0.00012 0.00065 0.00078 1.87661 A11 1.89649 -0.00004 0.00009 -0.00039 -0.00029 1.89620 A12 1.90879 -0.00009 -0.00017 -0.00052 -0.00069 1.90810 A13 1.89371 -0.00007 -0.00012 -0.00056 -0.00068 1.89304 A14 1.90603 -0.00006 0.00018 -0.00043 -0.00025 1.90578 A15 1.95257 0.00005 0.00048 -0.00058 -0.00011 1.95246 A16 1.88166 0.00007 0.00016 0.00074 0.00091 1.88257 A17 1.90377 -0.00002 -0.00056 0.00038 -0.00018 1.90359 A18 1.92450 0.00002 -0.00015 0.00048 0.00033 1.92483 A19 2.18251 -0.00007 -0.00026 -0.00004 -0.00030 2.18222 A20 2.01246 0.00000 -0.00011 0.00005 -0.00005 2.01240 A21 2.08821 0.00007 0.00035 -0.00001 0.00034 2.08855 A22 2.12638 0.00002 0.00013 0.00002 0.00016 2.12654 A23 2.12534 0.00002 0.00011 0.00000 0.00010 2.12545 A24 2.03144 -0.00004 -0.00024 -0.00002 -0.00025 2.03119 D1 3.13772 -0.00007 -0.00135 -0.00053 -0.00187 3.13585 D2 0.01128 -0.00003 -0.00031 0.00013 -0.00017 0.01110 D3 -0.00665 0.00000 -0.00048 -0.00010 -0.00057 -0.00723 D4 -3.13310 0.00005 0.00056 0.00056 0.00113 -3.13197 D5 -2.06785 -0.00006 0.00138 -0.00229 -0.00091 -2.06876 D6 -0.01060 0.00003 0.00140 -0.00118 0.00022 -0.01039 D7 2.11032 -0.00004 0.00132 -0.00197 -0.00065 2.10967 D8 1.08830 -0.00001 0.00238 -0.00165 0.00072 1.08902 D9 -3.13764 0.00008 0.00240 -0.00055 0.00185 -3.13579 D10 -1.01672 0.00001 0.00232 -0.00133 0.00098 -1.01574 D11 -3.00201 -0.00001 0.00033 0.00013 0.00045 -3.00155 D12 -0.95530 0.00000 0.00056 0.00046 0.00102 -0.95429 D13 1.18013 0.00003 0.00081 0.00038 0.00119 1.18132 D14 1.16553 -0.00002 0.00047 -0.00006 0.00041 1.16595 D15 -3.07095 0.00000 0.00070 0.00028 0.00098 -3.06997 D16 -0.93551 0.00003 0.00095 0.00020 0.00115 -0.93437 D17 -0.87731 -0.00002 0.00037 -0.00033 0.00003 -0.87728 D18 1.16939 0.00000 0.00059 0.00000 0.00060 1.16999 D19 -2.97836 0.00003 0.00085 -0.00008 0.00077 -2.97759 D20 -2.04356 0.00000 -0.00262 0.00042 -0.00220 -2.04576 D21 1.09434 -0.00006 -0.00385 -0.00028 -0.00414 1.09020 D22 2.14445 0.00007 -0.00240 0.00123 -0.00117 2.14328 D23 -1.00083 0.00001 -0.00363 0.00053 -0.00311 -1.00394 D24 0.08129 -0.00001 -0.00217 -0.00019 -0.00236 0.07892 D25 -3.06399 -0.00008 -0.00341 -0.00090 -0.00430 -3.06830 D26 3.14046 -0.00007 -0.00038 -0.00119 -0.00157 3.13889 D27 -0.00662 0.00006 0.00094 0.00000 0.00095 -0.00567 D28 0.00271 -0.00001 0.00091 -0.00046 0.00045 0.00316 D29 3.13881 0.00012 0.00223 0.00074 0.00297 -3.14141 Item Value Threshold Converged? Maximum Force 0.000150 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.003963 0.001800 NO RMS Displacement 0.001299 0.001200 NO Predicted change in Energy=-1.103696D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.920589 4.830591 -0.954991 2 6 0 1.409948 3.618317 -1.001953 3 1 0 2.209774 5.290596 -0.027639 4 1 0 2.072593 5.414688 -1.842726 5 1 0 1.127105 3.192067 -1.947528 6 6 0 1.158747 2.748686 0.204763 7 1 0 1.750134 1.839360 0.131188 8 1 0 1.471160 3.269520 1.103086 9 6 0 -0.338970 2.357978 0.331744 10 1 0 -0.484489 1.857760 1.285461 11 1 0 -0.943004 3.257677 0.332702 12 6 0 -0.775616 1.435772 -0.780399 13 6 0 -1.692352 1.719764 -1.681510 14 1 0 -0.274229 0.482821 -0.811885 15 1 0 -1.962007 1.024514 -2.453656 16 1 0 -2.213233 2.659525 -1.682109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316271 0.000000 3 H 1.074808 2.094164 0.000000 4 H 1.073475 2.091159 1.824488 0.000000 5 H 2.073526 1.075082 3.043348 2.417638 0.000000 6 C 2.501952 1.508484 2.760430 3.483517 2.197714 7 H 3.186895 2.136451 3.485330 4.096741 2.557155 8 H 2.621948 2.134619 2.430811 3.693410 3.070932 9 C 3.588191 2.534939 3.901986 4.459533 2.835518 10 H 4.431901 3.452638 4.557153 5.382932 3.850951 11 H 3.511748 2.729056 3.768635 4.298721 3.080439 12 C 4.338756 3.096656 4.933444 5.007255 2.840266 13 C 4.822699 3.700077 5.541906 5.277619 3.191830 14 H 4.872454 3.564255 5.468090 5.558194 3.254756 15 H 5.639749 4.495034 6.441177 5.993734 3.807500 16 H 4.725538 3.809111 5.405810 5.097550 3.392919 6 7 8 9 10 6 C 0.000000 7 H 1.087210 0.000000 8 H 1.084368 1.751505 0.000000 9 C 1.553040 2.161838 2.168513 0.000000 10 H 2.159139 2.515199 2.418861 1.086724 0.000000 11 H 2.166287 3.050447 2.534131 1.083659 1.754353 12 C 2.536937 2.715380 3.458056 1.509300 2.128522 13 C 3.570081 3.892415 4.490382 2.508417 3.206383 14 H 2.867253 2.612974 3.805153 2.197338 2.516650 15 H 4.447366 4.596236 5.429281 3.488671 4.105892 16 H 3.865034 4.434974 4.658772 2.767561 3.526734 11 12 13 14 15 11 H 0.000000 12 C 2.141577 0.000000 13 C 2.642679 1.316456 0.000000 14 H 3.075251 1.077263 2.073004 0.000000 15 H 3.713378 2.091995 1.073450 2.416078 0.000000 16 H 2.455754 2.092222 1.074462 3.042214 1.825283 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 -2.537956 -0.683468 0.181258 2 6 0 -1.352510 -0.402164 -0.316894 3 1 0 -3.143065 0.061409 0.665215 4 1 0 -2.954796 -1.671113 0.125141 5 1 0 -0.772731 -1.174308 -0.789600 6 6 0 -0.702708 0.958100 -0.262457 7 1 0 -0.536096 1.325768 -1.271955 8 1 0 -1.362612 1.659652 0.235746 9 6 0 0.659658 0.916518 0.481964 10 1 0 1.010167 1.936464 0.615463 11 1 0 0.515548 0.483239 1.464725 12 6 0 1.696990 0.135374 -0.287284 13 6 0 2.276000 -0.969697 0.132982 14 1 0 1.955585 0.539156 -1.251952 15 1 0 3.007543 -1.486176 -0.458953 16 1 0 2.043611 -1.402074 1.088761 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0081225 1.9301319 1.6595177 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6649341547 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.692661182 A.U. after 8 cycles Convg = 0.7309D-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 0.000008986 0.000031941 0.000024682 2 6 -0.000019788 -0.000064924 -0.000013235 3 1 0.000007473 0.000003889 -0.000005412 4 1 -0.000000242 0.000011745 0.000001429 5 1 -0.000000726 -0.000006330 0.000003533 6 6 0.000120735 0.000016596 -0.000004863 7 1 -0.000017132 0.000016887 -0.000007946 8 1 -0.000008993 0.000010179 -0.000002276 9 6 -0.000108840 -0.000017632 0.000011374 10 1 0.000009494 -0.000010901 -0.000013352 11 1 0.000009973 -0.000012988 -0.000019411 12 6 0.000002650 -0.000009262 0.000031080 13 6 0.000005799 0.000021723 -0.000020164 14 1 0.000011217 0.000009744 0.000013390 15 1 -0.000009696 0.000001235 0.000002347 16 1 -0.000010910 -0.000001899 -0.000001175 ------------------------------------------------------------------- Cartesian Forces: Max 0.000120735 RMS 0.000028287 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000092458 RMS 0.000016277 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= -1.11D-06 DEPred=-1.10D-06 R= 1.01D+00 SS= 1.41D+00 RLast= 9.55D-03 DXNew= 1.2978D+00 2.8654D-02 Trust test= 1.01D+00 RLast= 9.55D-03 DXMaxT set to 7.72D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00230 0.00242 0.00274 0.01425 0.01826 Eigenvalues --- 0.03056 0.03067 0.03157 0.03775 0.04012 Eigenvalues --- 0.04502 0.05074 0.05356 0.08950 0.09182 Eigenvalues --- 0.12758 0.12875 0.14786 0.15996 0.16000 Eigenvalues --- 0.16004 0.16038 0.16073 0.20670 0.21795 Eigenvalues --- 0.22009 0.22588 0.26908 0.28505 0.30522 Eigenvalues --- 0.33862 0.33874 0.33875 0.33891 0.34267 Eigenvalues --- 0.36087 0.37186 0.37238 0.37251 0.37344 Eigenvalues --- 0.60485 0.64874 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-3.58389535D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.06906 -0.04844 -0.01297 -0.00765 Iteration 1 RMS(Cart)= 0.00018286 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48739 0.00005 -0.00001 0.00009 0.00007 2.48747 R2 2.03109 0.00000 0.00001 -0.00001 -0.00001 2.03109 R3 2.02857 0.00001 0.00000 0.00000 0.00001 2.02858 R4 2.03161 0.00000 0.00000 -0.00001 -0.00001 2.03160 R5 2.85062 -0.00002 0.00001 -0.00007 -0.00006 2.85056 R6 2.05453 -0.00002 -0.00002 -0.00006 -0.00008 2.05445 R7 2.04916 0.00000 -0.00001 0.00001 0.00000 2.04916 R8 2.93482 0.00009 0.00009 0.00028 0.00037 2.93519 R9 2.05361 -0.00001 -0.00003 -0.00001 -0.00004 2.05357 R10 2.04782 -0.00002 -0.00001 -0.00004 -0.00005 2.04776 R11 2.85216 -0.00003 0.00001 -0.00010 -0.00009 2.85207 R12 2.48774 0.00003 0.00000 0.00004 0.00004 2.48778 R13 2.03573 0.00000 0.00000 -0.00002 -0.00002 2.03571 R14 2.02853 0.00000 0.00001 -0.00001 -0.00001 2.02852 R15 2.03044 0.00000 0.00000 0.00000 0.00000 2.03044 A1 2.12861 0.00000 0.00000 0.00003 0.00004 2.12865 A2 2.12534 0.00001 -0.00001 0.00006 0.00005 2.12539 A3 2.02923 -0.00001 0.00001 -0.00009 -0.00009 2.02915 A4 2.09278 0.00002 0.00000 0.00012 0.00012 2.09290 A5 2.17366 -0.00003 0.00001 -0.00016 -0.00015 2.17351 A6 2.01663 0.00001 -0.00001 0.00004 0.00003 2.01666 A7 1.91501 0.00000 0.00003 -0.00001 0.00003 1.91503 A8 1.91541 0.00000 0.00000 -0.00002 -0.00002 1.91539 A9 1.95092 0.00000 -0.00002 -0.00006 -0.00008 1.95084 A10 1.87661 0.00001 0.00003 0.00016 0.00019 1.87680 A11 1.89620 0.00000 -0.00002 0.00000 -0.00002 1.89618 A12 1.90810 0.00000 -0.00003 -0.00006 -0.00009 1.90801 A13 1.89304 0.00000 -0.00003 -0.00004 -0.00007 1.89296 A14 1.90578 0.00000 -0.00003 0.00000 -0.00003 1.90575 A15 1.95246 0.00001 -0.00005 0.00003 -0.00002 1.95244 A16 1.88257 0.00001 0.00004 0.00021 0.00025 1.88281 A17 1.90359 -0.00001 0.00003 -0.00007 -0.00004 1.90355 A18 1.92483 -0.00001 0.00004 -0.00011 -0.00008 1.92475 A19 2.18222 -0.00001 0.00000 -0.00005 -0.00004 2.18217 A20 2.01240 -0.00002 0.00001 -0.00012 -0.00011 2.01229 A21 2.08855 0.00002 -0.00001 0.00017 0.00016 2.08871 A22 2.12654 0.00000 -0.00001 0.00003 0.00003 2.12657 A23 2.12545 0.00001 0.00000 0.00004 0.00004 2.12549 A24 2.03119 -0.00001 0.00001 -0.00008 -0.00007 2.03112 D1 3.13585 0.00000 -0.00004 0.00009 0.00005 3.13589 D2 0.01110 0.00001 0.00003 0.00025 0.00028 0.01138 D3 -0.00723 0.00000 0.00000 0.00000 0.00001 -0.00722 D4 -3.13197 0.00001 0.00008 0.00016 0.00024 -3.13173 D5 -2.06876 -0.00001 -0.00022 -0.00021 -0.00043 -2.06919 D6 -0.01039 0.00000 -0.00015 -0.00004 -0.00019 -0.01058 D7 2.10967 0.00000 -0.00020 -0.00017 -0.00037 2.10930 D8 1.08902 0.00000 -0.00014 -0.00006 -0.00021 1.08881 D9 -3.13579 0.00001 -0.00008 0.00011 0.00003 -3.13576 D10 -1.01574 0.00000 -0.00012 -0.00002 -0.00015 -1.01588 D11 -3.00155 0.00000 0.00008 -0.00013 -0.00005 -3.00160 D12 -0.95429 0.00001 0.00009 0.00010 0.00019 -0.95410 D13 1.18132 0.00000 0.00009 -0.00003 0.00006 1.18138 D14 1.16595 0.00000 0.00007 -0.00008 -0.00002 1.16593 D15 -3.06997 0.00001 0.00008 0.00014 0.00022 -3.06975 D16 -0.93437 0.00000 0.00007 0.00002 0.00009 -0.93428 D17 -0.87728 -0.00001 0.00005 -0.00023 -0.00018 -0.87746 D18 1.16999 0.00000 0.00007 -0.00001 0.00006 1.17004 D19 -2.97759 0.00000 0.00006 -0.00014 -0.00007 -2.97766 D20 -2.04576 0.00000 0.00014 -0.00018 -0.00004 -2.04580 D21 1.09020 0.00000 0.00004 -0.00020 -0.00016 1.09004 D22 2.14328 0.00000 0.00019 -0.00010 0.00009 2.14337 D23 -1.00394 0.00000 0.00008 -0.00012 -0.00004 -1.00398 D24 0.07892 0.00000 0.00010 -0.00025 -0.00014 0.07878 D25 -3.06830 0.00000 0.00000 -0.00027 -0.00027 -3.06857 D26 3.13889 0.00001 -0.00015 0.00033 0.00018 3.13907 D27 -0.00567 -0.00001 -0.00006 -0.00018 -0.00025 -0.00592 D28 0.00316 0.00001 -0.00004 0.00035 0.00031 0.00347 D29 -3.14141 -0.00001 0.00005 -0.00016 -0.00011 -3.14152 Item Value Threshold Converged? Maximum Force 0.000092 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.000575 0.001800 YES RMS Displacement 0.000183 0.001200 YES Predicted change in Energy=-4.288997D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3163 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.0748 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0735 -DE/DX = 0.0 ! ! R4 R(2,5) 1.0751 -DE/DX = 0.0 ! ! R5 R(2,6) 1.5085 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0872 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0844 -DE/DX = 0.0 ! ! R8 R(6,9) 1.553 -DE/DX = 0.0001 ! ! R9 R(9,10) 1.0867 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0837 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5093 -DE/DX = 0.0 ! ! R12 R(12,13) 1.3165 -DE/DX = 0.0 ! ! R13 R(12,14) 1.0773 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0734 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0745 -DE/DX = 0.0 ! ! A1 A(2,1,3) 121.9606 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.773 -DE/DX = 0.0 ! ! A3 A(3,1,4) 116.2663 -DE/DX = 0.0 ! ! A4 A(1,2,5) 119.9075 -DE/DX = 0.0 ! ! A5 A(1,2,6) 124.5418 -DE/DX = 0.0 ! ! A6 A(5,2,6) 115.5443 -DE/DX = 0.0 ! ! A7 A(2,6,7) 109.7218 -DE/DX = 0.0 ! ! A8 A(2,6,8) 109.7449 -DE/DX = 0.0 ! ! A9 A(2,6,9) 111.7792 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.5221 -DE/DX = 0.0 ! ! A11 A(7,6,9) 108.6443 -DE/DX = 0.0 ! ! A12 A(8,6,9) 109.326 -DE/DX = 0.0 ! ! A13 A(6,9,10) 108.463 -DE/DX = 0.0 ! ! A14 A(6,9,11) 109.1929 -DE/DX = 0.0 ! ! A15 A(6,9,12) 111.8679 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.8632 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.0677 -DE/DX = 0.0 ! ! A18 A(11,9,12) 110.2846 -DE/DX = 0.0 ! ! A19 A(9,12,13) 125.0317 -DE/DX = 0.0 ! ! A20 A(9,12,14) 115.3023 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.6652 -DE/DX = 0.0 ! ! A22 A(12,13,15) 121.8419 -DE/DX = 0.0 ! ! A23 A(12,13,16) 121.7792 -DE/DX = 0.0 ! ! A24 A(15,13,16) 116.3786 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 179.6708 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 0.6361 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) -0.414 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) -179.4487 -DE/DX = 0.0 ! ! D5 D(1,2,6,7) -118.5311 -DE/DX = 0.0 ! ! D6 D(1,2,6,8) -0.5951 -DE/DX = 0.0 ! ! D7 D(1,2,6,9) 120.8751 -DE/DX = 0.0 ! ! D8 D(5,2,6,7) 62.3963 -DE/DX = 0.0 ! ! D9 D(5,2,6,8) -179.6677 -DE/DX = 0.0 ! ! D10 D(5,2,6,9) -58.1975 -DE/DX = 0.0 ! ! D11 D(2,6,9,10) -171.9762 -DE/DX = 0.0 ! ! D12 D(2,6,9,11) -54.6765 -DE/DX = 0.0 ! ! D13 D(2,6,9,12) 67.6848 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 66.8038 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -175.8966 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) -53.5353 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -50.2643 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 67.0354 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -170.6033 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) -117.2135 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) 62.4639 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) 122.801 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) -57.5215 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) 4.522 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) -175.8005 -DE/DX = 0.0 ! ! D26 D(9,12,13,15) 179.8453 -DE/DX = 0.0 ! ! D27 D(9,12,13,16) -0.325 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) 0.1809 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) -179.9894 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.920589 4.830591 -0.954991 2 6 0 1.409948 3.618317 -1.001953 3 1 0 2.209774 5.290596 -0.027639 4 1 0 2.072593 5.414688 -1.842726 5 1 0 1.127105 3.192067 -1.947528 6 6 0 1.158747 2.748686 0.204763 7 1 0 1.750134 1.839360 0.131188 8 1 0 1.471160 3.269520 1.103086 9 6 0 -0.338970 2.357978 0.331744 10 1 0 -0.484489 1.857760 1.285461 11 1 0 -0.943004 3.257677 0.332702 12 6 0 -0.775616 1.435772 -0.780399 13 6 0 -1.692352 1.719764 -1.681510 14 1 0 -0.274229 0.482821 -0.811885 15 1 0 -1.962007 1.024514 -2.453656 16 1 0 -2.213233 2.659525 -1.682109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316271 0.000000 3 H 1.074808 2.094164 0.000000 4 H 1.073475 2.091159 1.824488 0.000000 5 H 2.073526 1.075082 3.043348 2.417638 0.000000 6 C 2.501952 1.508484 2.760430 3.483517 2.197714 7 H 3.186895 2.136451 3.485330 4.096741 2.557155 8 H 2.621948 2.134619 2.430811 3.693410 3.070932 9 C 3.588191 2.534939 3.901986 4.459533 2.835518 10 H 4.431901 3.452638 4.557153 5.382932 3.850951 11 H 3.511748 2.729056 3.768635 4.298721 3.080439 12 C 4.338756 3.096656 4.933444 5.007255 2.840266 13 C 4.822699 3.700077 5.541906 5.277619 3.191830 14 H 4.872454 3.564255 5.468090 5.558194 3.254756 15 H 5.639749 4.495034 6.441177 5.993734 3.807500 16 H 4.725538 3.809111 5.405810 5.097550 3.392919 6 7 8 9 10 6 C 0.000000 7 H 1.087210 0.000000 8 H 1.084368 1.751505 0.000000 9 C 1.553040 2.161838 2.168513 0.000000 10 H 2.159139 2.515199 2.418861 1.086724 0.000000 11 H 2.166287 3.050447 2.534131 1.083659 1.754353 12 C 2.536937 2.715380 3.458056 1.509300 2.128522 13 C 3.570081 3.892415 4.490382 2.508417 3.206383 14 H 2.867253 2.612974 3.805153 2.197338 2.516650 15 H 4.447366 4.596236 5.429281 3.488671 4.105892 16 H 3.865034 4.434974 4.658772 2.767561 3.526734 11 12 13 14 15 11 H 0.000000 12 C 2.141577 0.000000 13 C 2.642679 1.316456 0.000000 14 H 3.075251 1.077263 2.073004 0.000000 15 H 3.713378 2.091995 1.073450 2.416078 0.000000 16 H 2.455754 2.092222 1.074462 3.042214 1.825283 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 -2.537956 -0.683468 0.181258 2 6 0 -1.352510 -0.402164 -0.316894 3 1 0 -3.143065 0.061409 0.665215 4 1 0 -2.954796 -1.671113 0.125141 5 1 0 -0.772731 -1.174308 -0.789600 6 6 0 -0.702708 0.958100 -0.262457 7 1 0 -0.536096 1.325768 -1.271955 8 1 0 -1.362612 1.659652 0.235746 9 6 0 0.659658 0.916518 0.481964 10 1 0 1.010167 1.936464 0.615463 11 1 0 0.515548 0.483239 1.464725 12 6 0 1.696990 0.135374 -0.287284 13 6 0 2.276000 -0.969697 0.132982 14 1 0 1.955585 0.539156 -1.251952 15 1 0 3.007543 -1.486176 -0.458953 16 1 0 2.043611 -1.402074 1.088761 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0081225 1.9301319 1.6595177 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17353 -11.16858 -11.16830 -11.16780 -11.15877 Alpha occ. eigenvalues -- -11.15411 -1.09977 -1.04993 -0.97711 -0.86553 Alpha occ. eigenvalues -- -0.76629 -0.74784 -0.65285 -0.63719 -0.60049 Alpha occ. eigenvalues -- -0.59748 -0.54805 -0.52246 -0.50764 -0.47397 Alpha occ. eigenvalues -- -0.46476 -0.36990 -0.35247 Alpha virt. eigenvalues -- 0.18424 0.19629 0.29151 0.30098 0.30627 Alpha virt. eigenvalues -- 0.30956 0.33290 0.35807 0.36381 0.37593 Alpha virt. eigenvalues -- 0.38115 0.38941 0.43559 0.50523 0.52540 Alpha virt. eigenvalues -- 0.59832 0.60600 0.86675 0.87428 0.94279 Alpha virt. eigenvalues -- 0.95013 0.96969 1.01305 1.02702 1.04079 Alpha virt. eigenvalues -- 1.08678 1.10370 1.11577 1.11997 1.14074 Alpha virt. eigenvalues -- 1.17226 1.19479 1.29576 1.31552 1.34791 Alpha virt. eigenvalues -- 1.34972 1.38375 1.40006 1.40321 1.43618 Alpha virt. eigenvalues -- 1.44691 1.53735 1.59657 1.63882 1.66027 Alpha virt. eigenvalues -- 1.73927 1.77066 2.01324 2.08158 2.33006 Alpha virt. eigenvalues -- 2.48421 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.195734 0.544564 0.399797 0.396789 -0.038984 -0.080330 2 C 0.544564 5.290690 -0.054823 -0.051785 0.394989 0.265667 3 H 0.399797 -0.054823 0.472542 -0.021966 0.002190 -0.001839 4 H 0.396789 -0.051785 -0.021966 0.467835 -0.001942 0.002671 5 H -0.038984 0.394989 0.002190 -0.001942 0.441902 -0.039535 6 C -0.080330 0.265667 -0.001839 0.002671 -0.039535 5.462688 7 H 0.000661 -0.048372 0.000083 -0.000066 -0.000047 0.383754 8 H 0.001974 -0.050602 0.002396 0.000058 0.002173 0.393966 9 C 0.000542 -0.090473 0.000012 -0.000070 -0.001727 0.248794 10 H -0.000026 0.004086 -0.000001 0.000001 0.000020 -0.044845 11 H 0.000861 -0.000317 0.000046 -0.000011 0.000339 -0.041351 12 C 0.000198 -0.000169 -0.000001 0.000001 0.004261 -0.091504 13 C 0.000054 0.000109 0.000000 0.000000 0.001674 0.000616 14 H 0.000000 0.000154 0.000000 0.000000 0.000078 0.000039 15 H 0.000000 0.000002 0.000000 0.000000 0.000035 -0.000071 16 H 0.000004 0.000066 0.000000 0.000000 0.000050 0.000001 7 8 9 10 11 12 1 C 0.000661 0.001974 0.000542 -0.000026 0.000861 0.000198 2 C -0.048372 -0.050602 -0.090473 0.004086 -0.000317 -0.000169 3 H 0.000083 0.002396 0.000012 -0.000001 0.000046 -0.000001 4 H -0.000066 0.000058 -0.000070 0.000001 -0.000011 0.000001 5 H -0.000047 0.002173 -0.001727 0.000020 0.000339 0.004261 6 C 0.383754 0.393966 0.248794 -0.044845 -0.041351 -0.091504 7 H 0.514279 -0.023294 -0.048731 -0.000459 0.003158 -0.001457 8 H -0.023294 0.491678 -0.037514 -0.002194 -0.000746 0.003527 9 C -0.048731 -0.037514 5.455970 0.386859 0.388734 0.270197 10 H -0.000459 -0.002194 0.386859 0.503829 -0.021934 -0.048681 11 H 0.003158 -0.000746 0.388734 -0.021934 0.489433 -0.048842 12 C -0.001457 0.003527 0.270197 -0.048681 -0.048842 5.288882 13 C 0.000181 -0.000048 -0.078886 0.001059 0.001850 0.541959 14 H 0.001979 -0.000037 -0.040618 -0.000654 0.002208 0.397759 15 H 0.000000 0.000001 0.002579 -0.000063 0.000054 -0.051584 16 H 0.000006 0.000000 -0.001786 0.000055 0.002247 -0.054381 13 14 15 16 1 C 0.000054 0.000000 0.000000 0.000004 2 C 0.000109 0.000154 0.000002 0.000066 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.001674 0.000078 0.000035 0.000050 6 C 0.000616 0.000039 -0.000071 0.000001 7 H 0.000181 0.001979 0.000000 0.000006 8 H -0.000048 -0.000037 0.000001 0.000000 9 C -0.078886 -0.040618 0.002579 -0.001786 10 H 0.001059 -0.000654 -0.000063 0.000055 11 H 0.001850 0.002208 0.000054 0.002247 12 C 0.541959 0.397759 -0.051584 -0.054381 13 C 5.195667 -0.041074 0.396000 0.399408 14 H -0.041074 0.460410 -0.002097 0.002299 15 H 0.396000 -0.002097 0.466339 -0.021365 16 H 0.399408 0.002299 -0.021365 0.464950 Mulliken atomic charges: 1 1 C -0.421839 2 C -0.203787 3 H 0.201565 4 H 0.208486 5 H 0.234527 6 C -0.458721 7 H 0.218325 8 H 0.218664 9 C -0.453881 10 H 0.222949 11 H 0.224271 12 C -0.210164 13 C -0.418568 14 H 0.219556 15 H 0.210170 16 H 0.208446 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.011787 2 C 0.030740 6 C -0.021732 9 C -0.006661 12 C 0.009392 13 C 0.000048 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 772.0522 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1587 Y= 0.2968 Z= -0.0518 Tot= 0.3406 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0491 YY= -37.4376 ZZ= -39.2190 XY= -0.8906 XZ= -2.1002 YZ= -0.1628 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1472 YY= 1.4643 ZZ= -0.3171 XY= -0.8906 XZ= -2.1002 YZ= -0.1628 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.7559 YYY= -0.4734 ZZZ= -0.0850 XYY= -0.1319 XXY= -4.9267 XXZ= 1.0498 XZZ= 4.0091 YZZ= 0.8158 YYZ= 0.1325 XYZ= -1.8089 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -768.8656 YYYY= -212.8928 ZZZZ= -89.9892 XXXY= -11.2248 XXXZ= -30.2775 YYYX= 2.8056 YYYZ= 1.4249 ZZZX= -2.5774 ZZZY= -2.9695 XXYY= -148.5347 XXZZ= -145.8784 YYZZ= -50.9591 XXYZ= 1.3035 YYXZ= 0.0230 ZZXY= -3.3555 N-N= 2.176649341547D+02 E-N=-9.735467932952D+02 KE= 2.312812596080D+02 1|1|UNPC-CHWS-LAP03|FOpt|RHF|3-21G|C6H10|XX108|05-Nov-2011|0||# opt hf /3-21g geom=connectivity||Title Card Required||0,1|C,1.9205894271,4.83 05911593,-0.9549907292|C,1.4099475231,3.6183173241,-1.0019530872|H,2.2 097735859,5.2905959375,-0.0276393485|H,2.0725927917,5.4146877797,-1.84 27261909|H,1.1271046469,3.1920670121,-1.9475284799|C,1.1587474454,2.74 86859449,0.2047632531|H,1.7501344235,1.8393600193,0.1311875904|H,1.471 1599517,3.2695196632,1.1030863415|C,-0.3389701502,2.3579781309,0.33174 42624|H,-0.484488658,1.8577602046,1.2854605858|H,-0.9430039872,3.25767 74657,0.3327020651|C,-0.7756163809,1.4357723592,-0.7803989289|C,-1.692 3524146,1.7197636849,-1.6815098558|H,-0.2742293941,0.4828211611,-0.811 8851159|H,-1.9620069103,1.0245143541,-2.4536556838|H,-2.21323268,2.659 5252496,-1.6821088083||Version=IA32W-G09RevB.01|State=1-A|HF=-231.6926 612|RMSD=7.309e-009|RMSF=2.829e-005|Dipole=-0.0105764,-0.0956857,0.093 1977|Quadrupole=-1.7852909,0.7772519,1.008039,-0.4089524,1.0843032,0.3 585077|PG=C01 [X(C6H10)]||@ FRICTION IS A DRAG, AND ENTROPY AIN'T WHAT IT USED TO BE. Job cpu time: 0 days 0 hours 0 minutes 49.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sat Nov 05 08:57:25 2011.