Entering Link 1 = C:\G09W\l1.exe PID= 5408. 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 02-Dec-2013 ****************************************** %chk=C:\Users\Keir\Dropbox\Physical Computational\Diels Alder\ethenebutadienefre ezetsHF.chk ------------------------------------------------------- # opt=(ts,modredundant) freq hf/3-21g geom=connectivity ------------------------------------------------------- 1/5=1,18=120,38=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; 1/5=1,18=20/3(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; 1/5=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------------------------------------- Ethene-Butadiene Frozen Coords transition state ----------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.39643 -0.72701 -0.23061 C 0.28308 -1.41368 0.45943 C 0.28295 1.41378 0.45927 C -1.39663 0.72682 -0.23033 H -1.40313 -1.20208 -1.2268 H -2.09481 -1.20407 0.47902 H -1.40387 1.20227 -1.22633 H -2.09486 1.20339 0.47977 C 1.29565 -0.67509 -0.25756 H 2.02262 -1.24398 -0.85691 C 1.29559 0.67519 -0.25762 H 2.02245 1.24408 -0.85712 H 0.21718 2.49294 0.24717 H 0.21747 -2.49289 0.24757 H 0.16587 1.16586 1.52906 H 0.16584 -1.16552 1.52914 The following ModRedundant input section has been read: B 3 4 D B 1 2 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.9412 calc D2E/DXDY, step= 0.0026 ! ! R2 R(1,4) 1.4538 estimate D2E/DX2 ! ! R3 R(1,5) 1.1037 estimate D2E/DX2 ! ! R4 R(1,6) 1.104 estimate D2E/DX2 ! ! R5 R(2,9) 1.4439 estimate D2E/DX2 ! ! R6 R(2,14) 1.1018 estimate D2E/DX2 ! ! R7 R(2,16) 1.1044 estimate D2E/DX2 ! ! R8 R(3,4) 1.9412 calc D2E/DXDY, step= 0.0026 ! ! R9 R(3,11) 1.4439 estimate D2E/DX2 ! ! R10 R(3,13) 1.1018 estimate D2E/DX2 ! ! R11 R(3,15) 1.1044 estimate D2E/DX2 ! ! R12 R(4,7) 1.1037 estimate D2E/DX2 ! ! R13 R(4,8) 1.104 estimate D2E/DX2 ! ! R14 R(9,10) 1.1006 estimate D2E/DX2 ! ! R15 R(9,11) 1.3503 estimate D2E/DX2 ! ! R16 R(11,12) 1.1006 estimate D2E/DX2 ! ! A1 A(2,1,4) 110.7183 estimate D2E/DX2 ! ! A2 A(2,1,5) 100.0108 estimate D2E/DX2 ! ! A3 A(2,1,6) 99.5531 estimate D2E/DX2 ! ! A4 A(4,1,5) 115.5065 estimate D2E/DX2 ! ! A5 A(4,1,6) 115.5875 estimate D2E/DX2 ! ! A6 A(5,1,6) 112.9747 estimate D2E/DX2 ! ! A7 A(1,2,9) 104.4342 estimate D2E/DX2 ! ! A8 A(1,2,14) 103.0976 estimate D2E/DX2 ! ! A9 A(1,2,16) 99.961 estimate D2E/DX2 ! ! A10 A(9,2,14) 116.5724 estimate D2E/DX2 ! ! A11 A(9,2,16) 116.1346 estimate D2E/DX2 ! ! A12 A(14,2,16) 113.5811 estimate D2E/DX2 ! ! A13 A(4,3,11) 104.4418 estimate D2E/DX2 ! ! A14 A(4,3,13) 103.0959 estimate D2E/DX2 ! ! A15 A(4,3,15) 99.9589 estimate D2E/DX2 ! ! A16 A(11,3,13) 116.5715 estimate D2E/DX2 ! ! A17 A(11,3,15) 116.1334 estimate D2E/DX2 ! ! A18 A(13,3,15) 113.5804 estimate D2E/DX2 ! ! A19 A(1,4,3) 110.7219 estimate D2E/DX2 ! ! A20 A(1,4,7) 115.5062 estimate D2E/DX2 ! ! A21 A(1,4,8) 115.587 estimate D2E/DX2 ! ! A22 A(3,4,7) 100.0091 estimate D2E/DX2 ! ! A23 A(3,4,8) 99.5527 estimate D2E/DX2 ! ! A24 A(7,4,8) 112.9743 estimate D2E/DX2 ! ! A25 A(2,9,10) 117.9827 estimate D2E/DX2 ! ! A26 A(2,9,11) 120.7649 estimate D2E/DX2 ! ! A27 A(10,9,11) 121.1238 estimate D2E/DX2 ! ! A28 A(3,11,9) 120.7655 estimate D2E/DX2 ! ! A29 A(3,11,12) 117.982 estimate D2E/DX2 ! ! A30 A(9,11,12) 121.1233 estimate D2E/DX2 ! ! D1 D(4,1,2,9) -48.5584 estimate D2E/DX2 ! ! D2 D(4,1,2,14) -170.8434 estimate D2E/DX2 ! ! D3 D(4,1,2,16) 71.9062 estimate D2E/DX2 ! ! D4 D(5,1,2,9) 73.7361 estimate D2E/DX2 ! ! D5 D(5,1,2,14) -48.549 estimate D2E/DX2 ! ! D6 D(5,1,2,16) -165.7994 estimate D2E/DX2 ! ! D7 D(6,1,2,9) -170.6922 estimate D2E/DX2 ! ! D8 D(6,1,2,14) 67.0228 estimate D2E/DX2 ! ! D9 D(6,1,2,16) -50.2276 estimate D2E/DX2 ! ! D10 D(2,1,4,3) 0.024 estimate D2E/DX2 ! ! D11 D(2,1,4,7) 112.7538 estimate D2E/DX2 ! ! D12 D(2,1,4,8) -112.178 estimate D2E/DX2 ! ! D13 D(5,1,4,3) -112.7057 estimate D2E/DX2 ! ! D14 D(5,1,4,7) 0.0241 estimate D2E/DX2 ! ! D15 D(5,1,4,8) 135.0924 estimate D2E/DX2 ! ! D16 D(6,1,4,3) 112.2244 estimate D2E/DX2 ! ! D17 D(6,1,4,7) -135.0458 estimate D2E/DX2 ! ! D18 D(6,1,4,8) 0.0224 estimate D2E/DX2 ! ! D19 D(1,2,9,10) -121.2584 estimate D2E/DX2 ! ! D20 D(1,2,9,11) 54.6645 estimate D2E/DX2 ! ! D21 D(14,2,9,10) -8.2808 estimate D2E/DX2 ! ! D22 D(14,2,9,11) 167.6421 estimate D2E/DX2 ! ! D23 D(16,2,9,10) 129.7612 estimate D2E/DX2 ! ! D24 D(16,2,9,11) -54.3159 estimate D2E/DX2 ! ! D25 D(11,3,4,1) 48.5181 estimate D2E/DX2 ! ! D26 D(11,3,4,7) -73.7767 estimate D2E/DX2 ! ! D27 D(11,3,4,8) 170.6526 estimate D2E/DX2 ! ! D28 D(13,3,4,1) 170.8046 estimate D2E/DX2 ! ! D29 D(13,3,4,7) 48.5099 estimate D2E/DX2 ! ! D30 D(13,3,4,8) -67.0608 estimate D2E/DX2 ! ! D31 D(15,3,4,1) -71.947 estimate D2E/DX2 ! ! D32 D(15,3,4,7) 165.7583 estimate D2E/DX2 ! ! D33 D(15,3,4,8) 50.1875 estimate D2E/DX2 ! ! D34 D(4,3,11,9) -54.6532 estimate D2E/DX2 ! ! D35 D(4,3,11,12) 121.2616 estimate D2E/DX2 ! ! D36 D(13,3,11,9) -167.6333 estimate D2E/DX2 ! ! D37 D(13,3,11,12) 8.2816 estimate D2E/DX2 ! ! D38 D(15,3,11,9) 54.3288 estimate D2E/DX2 ! ! D39 D(15,3,11,12) -129.7564 estimate D2E/DX2 ! ! D40 D(2,9,11,3) -0.0013 estimate D2E/DX2 ! ! D41 D(2,9,11,12) -175.7869 estimate D2E/DX2 ! ! D42 D(10,9,11,3) 175.7926 estimate D2E/DX2 ! ! D43 D(10,9,11,12) 0.007 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 99 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.396431 -0.727015 -0.230613 2 6 0 0.283080 -1.413683 0.459429 3 6 0 0.282950 1.413783 0.459266 4 6 0 -1.396628 0.726815 -0.230327 5 1 0 -1.403127 -1.202083 -1.226803 6 1 0 -2.094812 -1.204068 0.479015 7 1 0 -1.403872 1.202268 -1.226332 8 1 0 -2.094863 1.203391 0.479765 9 6 0 1.295647 -0.675090 -0.257558 10 1 0 2.022623 -1.243984 -0.856908 11 6 0 1.295590 0.675192 -0.257623 12 1 0 2.022449 1.244082 -0.857120 13 1 0 0.217176 2.492937 0.247171 14 1 0 0.217469 -2.492892 0.247570 15 1 0 0.165871 1.165859 1.529057 16 1 0 0.165840 -1.165521 1.529145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.941245 0.000000 3 C 2.807004 2.827466 0.000000 4 C 1.453830 2.806941 1.941248 0.000000 5 H 1.103689 2.394045 3.539554 2.171095 0.000000 6 H 1.104033 2.387194 3.536565 2.172312 1.840719 7 H 2.171093 3.539887 2.394023 1.103691 2.404352 8 H 2.172305 3.536115 2.387191 1.104033 3.029386 9 C 2.692713 1.443912 2.429564 3.035526 2.915568 10 H 3.514176 2.188047 3.438387 3.995989 3.445917 11 C 3.035439 2.429556 1.443913 2.692851 3.427324 12 H 3.995807 3.438375 2.188042 3.514330 4.225513 13 H 3.633193 3.912937 1.101764 2.439581 4.295481 14 H 2.439601 1.101762 3.912954 3.633208 2.542891 15 H 3.019967 2.794974 1.104367 2.393657 3.957736 16 H 2.393685 1.104365 2.794846 3.019599 3.171474 6 7 8 9 10 6 H 0.000000 7 H 3.029202 0.000000 8 H 2.407460 1.840716 0.000000 9 C 3.509639 3.427885 3.945617 0.000000 10 H 4.328921 4.226286 4.972930 1.100616 0.000000 11 C 3.945768 2.916042 3.509688 1.350282 2.137980 12 H 4.972981 3.446410 4.329108 2.137975 2.488066 13 H 4.366565 2.542604 2.657547 3.384412 4.294555 14 H 2.657306 4.295968 4.366154 2.173022 2.457280 15 H 3.439452 3.171370 2.492658 2.803120 3.866226 16 H 2.492951 3.957660 3.438563 2.170091 3.024409 11 12 13 14 15 11 C 0.000000 12 H 1.100616 0.000000 13 H 2.173014 2.457256 0.000000 14 H 3.384423 4.294562 4.985828 0.000000 15 H 2.170079 3.024374 1.845806 3.877025 0.000000 16 H 2.803052 3.866192 3.876906 1.845810 2.331379 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 -1.396431 -0.727015 -0.230613 2 6 0 0.283080 -1.413683 0.459429 3 6 0 0.282950 1.413783 0.459266 4 6 0 -1.396628 0.726815 -0.230327 5 1 0 -1.403127 -1.202083 -1.226803 6 1 0 -2.094812 -1.204068 0.479015 7 1 0 -1.403872 1.202268 -1.226332 8 1 0 -2.094863 1.203391 0.479765 9 6 0 1.295647 -0.675090 -0.257558 10 1 0 2.022623 -1.243984 -0.856908 11 6 0 1.295590 0.675192 -0.257623 12 1 0 2.022449 1.244082 -0.857120 13 1 0 0.217176 2.492937 0.247171 14 1 0 0.217469 -2.492892 0.247570 15 1 0 0.165871 1.165859 1.529057 16 1 0 0.165840 -1.165521 1.529145 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4515870 3.9509531 2.4532975 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 228.7241580613 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) = -231.640809573 A.U. after 12 cycles Convg = 0.3246D-08 -V/T = 2.0048 ********************************************************************** 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 -- -11.18101 -11.18047 -11.18012 -11.17964 -11.16122 Alpha occ. eigenvalues -- -11.16102 -1.09402 -1.00147 -0.96434 -0.84701 Alpha occ. eigenvalues -- -0.79060 -0.69252 -0.66207 -0.62978 -0.56551 Alpha occ. eigenvalues -- -0.54903 -0.54732 -0.51811 -0.50917 -0.46442 Alpha occ. eigenvalues -- -0.46394 -0.33894 -0.31380 Alpha virt. eigenvalues -- 0.17334 0.19843 0.25818 0.28783 0.30290 Alpha virt. eigenvalues -- 0.31734 0.32729 0.35319 0.35600 0.38857 Alpha virt. eigenvalues -- 0.39292 0.42554 0.44417 0.45482 0.49470 Alpha virt. eigenvalues -- 0.61092 0.61937 0.86712 0.89729 0.94095 Alpha virt. eigenvalues -- 0.97163 0.99090 1.02309 1.02540 1.06299 Alpha virt. eigenvalues -- 1.08703 1.09449 1.11079 1.14806 1.20347 Alpha virt. eigenvalues -- 1.23945 1.26409 1.28598 1.29907 1.31067 Alpha virt. eigenvalues -- 1.33593 1.34449 1.37236 1.39932 1.40628 Alpha virt. eigenvalues -- 1.43199 1.47464 1.51947 1.61777 1.68949 Alpha virt. eigenvalues -- 1.82837 1.92589 2.05303 2.24118 2.38827 Alpha virt. eigenvalues -- 2.82096 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373083 0.248929 -0.031464 0.256266 0.385106 0.381656 2 C 0.248929 5.338026 -0.029313 -0.031471 -0.024691 -0.024143 3 C -0.031464 -0.029313 5.338020 0.248922 0.001782 0.001934 4 C 0.256266 -0.031471 0.248922 5.373068 -0.045222 -0.046115 5 H 0.385106 -0.024691 0.001782 -0.045222 0.492669 -0.022237 6 H 0.381656 -0.024143 0.001934 -0.046115 -0.022237 0.501003 7 H -0.045223 0.001783 -0.024694 0.385108 -0.003920 0.002034 8 H -0.046118 0.001933 -0.024142 0.381657 0.002035 -0.003362 9 C -0.053514 0.314615 -0.101764 -0.016178 -0.001509 0.001715 10 H 0.001685 -0.035869 0.002113 -0.000023 -0.000060 -0.000012 11 C -0.016187 -0.101769 0.314615 -0.053494 0.001135 0.000090 12 H -0.000023 0.002113 -0.035871 0.001685 0.000008 0.000001 13 H 0.001092 0.000238 0.384659 -0.018408 -0.000032 -0.000023 14 H -0.018407 0.384660 0.000238 0.001092 -0.000129 -0.000003 15 H -0.002407 0.000196 0.387227 -0.027416 0.000008 0.000179 16 H -0.027413 0.387228 0.000195 -0.002410 0.001039 -0.000407 7 8 9 10 11 12 1 C -0.045223 -0.046118 -0.053514 0.001685 -0.016187 -0.000023 2 C 0.001783 0.001933 0.314615 -0.035869 -0.101769 0.002113 3 C -0.024694 -0.024142 -0.101764 0.002113 0.314615 -0.035871 4 C 0.385108 0.381657 -0.016178 -0.000023 -0.053494 0.001685 5 H -0.003920 0.002035 -0.001509 -0.000060 0.001135 0.000008 6 H 0.002034 -0.003362 0.001715 -0.000012 0.000090 0.000001 7 H 0.492676 -0.022239 0.001132 0.000008 -0.001508 -0.000060 8 H -0.022239 0.501014 0.000090 0.000001 0.001715 -0.000012 9 C 0.001132 0.000090 5.279125 0.401354 0.530404 -0.035941 10 H 0.000008 0.000001 0.401354 0.450407 -0.035938 -0.001751 11 C -0.001508 0.001715 0.530404 -0.035938 5.279116 0.401354 12 H -0.000060 -0.000012 -0.035941 -0.001751 0.401354 0.450414 13 H -0.000130 -0.000002 0.003376 -0.000034 -0.043760 -0.002595 14 H -0.000032 -0.000024 -0.043760 -0.002595 0.003376 -0.000034 15 H 0.001039 -0.000408 -0.000317 -0.000006 -0.052800 0.001479 16 H 0.000008 0.000180 -0.052798 0.001479 -0.000316 -0.000006 13 14 15 16 1 C 0.001092 -0.018407 -0.002407 -0.027413 2 C 0.000238 0.384660 0.000196 0.387228 3 C 0.384659 0.000238 0.387227 0.000195 4 C -0.018408 0.001092 -0.027416 -0.002410 5 H -0.000032 -0.000129 0.000008 0.001039 6 H -0.000023 -0.000003 0.000179 -0.000407 7 H -0.000130 -0.000032 0.001039 0.000008 8 H -0.000002 -0.000024 -0.000408 0.000180 9 C 0.003376 -0.043760 -0.000317 -0.052798 10 H -0.000034 -0.002595 -0.000006 0.001479 11 C -0.043760 0.003376 -0.052800 -0.000316 12 H -0.002595 -0.000034 0.001479 -0.000006 13 H 0.491398 -0.000001 -0.021684 -0.000048 14 H -0.000001 0.491393 -0.000048 -0.021683 15 H -0.021684 -0.000048 0.492048 0.004254 16 H -0.000048 -0.021683 0.004254 0.492042 Mulliken atomic charges: 1 1 C -0.407060 2 C -0.432466 3 C -0.432459 4 C -0.407060 5 H 0.214019 6 H 0.207690 7 H 0.214017 8 H 0.207680 9 C -0.226031 10 H 0.219244 11 C -0.226034 12 H 0.219240 13 H 0.205954 14 H 0.205956 15 H 0.218655 16 H 0.218656 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.014649 2 C -0.007854 3 C -0.007850 4 C 0.014637 9 C -0.006788 11 C -0.006794 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 582.9626 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4775 Y= -0.0001 Z= 0.0010 Tot= 0.4775 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.2393 YY= -37.0593 ZZ= -38.7667 XY= -0.0004 XZ= -1.8958 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5509 YY= 1.6291 ZZ= -0.0783 XY= -0.0004 XZ= -1.8958 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.9226 YYY= -0.0007 ZZZ= 1.4891 XYY= 0.9750 XXY= -0.0015 XXZ= -2.8694 XZZ= -1.5869 YZZ= 0.0008 YYZ= -2.0323 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -379.0774 YYYY= -318.4109 ZZZZ= -98.2115 XXXY= -0.0007 XXXZ= -17.7216 YYYX= -0.0016 YYYZ= -0.0048 ZZZX= -0.0550 ZZZY= 0.0016 XXYY= -114.5844 XXZZ= -77.0403 YYZZ= -72.5645 XXYZ= -0.0018 YYXZ= -4.9043 ZZXY= -0.0008 N-N= 2.287241580613D+02 E-N=-9.952666329834D+02 KE= 2.305278021281D+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 0.045480991 -0.059577754 0.020197281 2 6 -0.069723087 0.008939686 -0.008676321 3 6 -0.069720219 -0.008947204 -0.008657236 4 6 0.045470000 0.059585157 0.020190885 5 1 -0.004392188 0.007848085 0.017348947 6 1 0.006841988 0.008243791 -0.015570426 7 1 -0.004384349 -0.007856202 0.017347388 8 1 0.006838674 -0.008235787 -0.015576817 9 6 0.025475977 0.015277989 -0.012125440 10 1 -0.012008455 0.012152734 0.007400120 11 6 0.025463204 -0.015275697 -0.012145851 12 1 -0.012002144 -0.012153108 0.007407725 13 1 0.005288012 -0.016026799 0.007621716 14 1 0.005284697 0.016028761 0.007616780 15 1 0.003042414 0.006724957 -0.016190552 16 1 0.003044486 -0.006728609 -0.016188200 ------------------------------------------------------------------- Cartesian Forces: Max 0.069723087 RMS 0.023993544 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.056597695 RMS 0.011341296 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00072069 RMS(Int)= 0.00014619 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00014619 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.395310 -0.727355 -0.230252 2 6 0 0.282031 -1.413181 0.459036 3 6 0 0.283055 1.413942 0.459352 4 6 0 -1.396166 0.726532 -0.230218 5 1 0 -1.401793 -1.202527 -1.226394 6 1 0 -2.093584 -1.204500 0.479422 7 1 0 -1.403557 1.201895 -1.226265 8 1 0 -2.094638 1.202904 0.479779 9 6 0 1.295015 -0.674869 -0.257723 10 1 0 2.021854 -1.243993 -0.857021 11 6 0 1.295447 0.675355 -0.257701 12 1 0 2.022417 1.244105 -0.857196 13 1 0 0.217324 2.493119 0.247361 14 1 0 0.216193 -2.492355 0.247074 15 1 0 0.165950 1.165965 1.529128 16 1 0 0.164722 -1.165047 1.528751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.938800 0.000000 3 C 2.806710 2.827124 0.000000 4 C 1.453888 2.805314 1.941088 0.000000 5 H 1.103689 2.391717 3.539260 2.171098 0.000000 6 H 1.104033 2.384849 3.536249 2.172295 1.840757 7 H 2.171201 3.538370 2.393936 1.103691 2.404422 8 H 2.172350 3.534527 2.387128 1.104033 3.029382 9 C 2.690977 1.443947 2.429278 3.034326 2.913677 10 H 3.512373 2.188061 3.438150 3.994835 3.443764 11 C 3.034556 2.429549 1.443819 2.692240 3.426355 12 H 3.995069 3.438398 2.188041 3.513928 4.224633 13 H 3.633202 3.912566 1.101764 2.439725 4.295496 14 H 2.437213 1.101762 3.912632 3.631631 2.540205 15 H 3.019538 2.794739 1.104367 2.393450 3.957331 16 H 2.391519 1.104365 2.794423 3.018014 3.169573 6 7 8 9 10 6 H 0.000000 7 H 3.029231 0.000000 8 H 2.407404 1.840700 0.000000 9 C 3.508061 3.426748 3.944577 0.000000 10 H 4.327177 4.225180 4.971905 1.100616 0.000000 11 C 3.944963 2.915473 3.509254 1.350224 2.137931 12 H 4.972291 3.446055 4.328896 2.137977 2.488098 13 H 4.366524 2.542850 2.657789 3.384180 4.294414 14 H 2.654736 4.294391 4.364520 2.173000 2.457202 15 H 3.438965 3.171251 2.492540 2.802908 3.866003 16 H 2.490500 3.956263 3.436894 2.170097 3.024413 11 12 13 14 15 11 C 0.000000 12 H 1.100616 0.000000 13 H 2.172948 2.457325 0.000000 14 H 3.384372 4.294530 4.985474 0.000000 15 H 2.170073 3.024420 1.845780 3.876789 0.000000 16 H 2.803039 3.866237 3.876455 1.845831 2.331012 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 1.398419 0.721296 -0.230501 2 6 0 -0.275694 1.414370 0.459382 3 6 0 -0.289162 -1.412721 0.459181 4 6 0 1.392876 -0.732582 -0.230733 5 1 0 1.406715 1.196617 -1.226558 6 1 0 2.098984 1.195231 0.479065 7 1 0 1.397896 -1.207789 -1.226869 8 1 0 2.089443 -1.212154 0.478981 9 6 0 -1.292118 0.680656 -0.257228 10 1 0 -2.016612 1.253084 -0.856218 11 6 0 -1.298494 -0.669554 -0.257453 12 1 0 -2.028127 -1.234988 -0.856849 13 1 0 -0.228240 -2.492138 0.246974 14 1 0 -0.205167 2.493283 0.247599 15 1 0 -0.170668 -1.165459 1.528969 16 1 0 -0.159180 1.165525 1.529018 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4523559 3.9541775 2.4546457 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 228.7673054028 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) = -231.641092035 A.U. after 13 cycles Convg = 0.4674D-08 -V/T = 2.0048 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 0.045486062 -0.059656809 0.020173586 2 6 -0.069765325 0.008966069 -0.008625292 3 6 -0.069879854 -0.008919576 -0.008635541 4 6 0.045481625 0.059730238 0.020233010 5 1 -0.004484220 0.007870809 0.017320112 6 1 0.006762232 0.008258471 -0.015612217 7 1 -0.004394654 -0.007867404 0.017342890 8 1 0.006824120 -0.008239104 -0.015585910 9 6 0.025617908 0.015273203 -0.012185542 10 1 -0.011995214 0.012157112 0.007409169 11 6 0.025537833 -0.015365645 -0.012188370 12 1 -0.011994203 -0.012152717 0.007422467 13 1 0.005270471 -0.016029689 0.007613998 14 1 0.005328081 0.016009399 0.007645572 15 1 0.003078308 0.006732214 -0.016178239 16 1 0.003126831 -0.006766571 -0.016149694 ------------------------------------------------------------------- Cartesian Forces: Max 0.069879854 RMS 0.024025065 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.056625454 RMS 0.011337641 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00072070 RMS(Int)= 0.00014618 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00014618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.395969 -0.726732 -0.230504 2 6 0 0.283185 -1.413843 0.459515 3 6 0 0.281901 1.413280 0.458873 4 6 0 -1.395507 0.727156 -0.229966 5 1 0 -1.402812 -1.201710 -1.226736 6 1 0 -2.094587 -1.203581 0.479029 7 1 0 -1.402537 1.202712 -1.225923 8 1 0 -2.093635 1.203823 0.480171 9 6 0 1.295504 -0.675254 -0.257636 10 1 0 2.022591 -1.244007 -0.856985 11 6 0 1.294958 0.674971 -0.257787 12 1 0 2.021680 1.244091 -0.857232 13 1 0 0.215901 2.492400 0.246676 14 1 0 0.217616 -2.493074 0.247759 15 1 0 0.164753 1.165385 1.528663 16 1 0 0.165919 -1.165626 1.529216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.941084 0.000000 3 C 2.805377 2.827123 0.000000 4 C 1.453888 2.806647 1.938804 0.000000 5 H 1.103689 2.393957 3.538037 2.171204 0.000000 6 H 1.104033 2.387131 3.534977 2.172356 1.840703 7 H 2.171095 3.539594 2.391695 1.103691 2.404422 8 H 2.172288 3.535799 2.384847 1.104033 3.029415 9 C 2.692102 1.443817 2.429558 3.034643 2.915000 10 H 3.513774 2.188047 3.438410 3.995251 3.445562 11 C 3.034238 2.429269 1.443949 2.691114 3.426186 12 H 3.994653 3.438138 2.188056 3.512527 4.224407 13 H 3.631616 3.912616 1.101764 2.437193 4.293905 14 H 2.439745 1.101762 3.912583 3.633217 2.543137 15 H 3.018381 2.794551 1.104367 2.391491 3.956339 16 H 2.393478 1.104365 2.794610 3.019171 3.171355 6 7 8 9 10 6 H 0.000000 7 H 3.029198 0.000000 8 H 2.407404 1.840754 0.000000 9 C 3.509206 3.426917 3.944813 0.000000 10 H 4.328709 4.225406 4.972240 1.100616 0.000000 11 C 3.944727 2.914151 3.508109 1.350224 2.137981 12 H 4.971956 3.444257 4.327364 2.137927 2.488098 13 H 4.364931 2.539918 2.654977 3.384362 4.294524 14 H 2.657548 4.295983 4.366113 2.172956 2.457349 15 H 3.437782 3.169469 2.490206 2.803107 3.866270 16 H 2.492834 3.957256 3.438076 2.170085 3.024455 11 12 13 14 15 11 C 0.000000 12 H 1.100616 0.000000 13 H 2.172993 2.457178 0.000000 14 H 3.384191 4.294421 4.985474 0.000000 15 H 2.170086 3.024378 1.845827 3.876574 0.000000 16 H 2.802839 3.865969 3.876669 1.845784 2.331011 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 -1.392677 -0.732782 -0.231019 2 6 0 0.289294 -1.412621 0.459344 3 6 0 0.275562 1.414469 0.459219 4 6 0 -1.398616 0.721093 -0.230215 5 1 0 -1.397151 -1.207602 -1.227340 6 1 0 -2.089387 -1.212834 0.478231 7 1 0 -1.407462 1.196797 -1.226087 8 1 0 -2.099034 1.194551 0.479814 9 6 0 1.298551 -0.669450 -0.257389 10 1 0 2.028302 -1.234886 -0.856638 11 6 0 1.292060 0.680759 -0.257293 12 1 0 2.016436 1.253184 -0.856430 13 1 0 0.204871 2.493327 0.247201 14 1 0 0.228536 -2.492091 0.247372 15 1 0 0.159209 1.165863 1.528931 16 1 0 0.170637 -1.165120 1.529057 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4523560 3.9541773 2.4546459 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 228.7673064434 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) = -231.641092013 A.U. after 13 cycles Convg = 0.4401D-08 -V/T = 2.0048 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 0.045492608 -0.059722829 0.020239447 2 6 -0.069882723 0.008912008 -0.008654647 3 6 -0.069762403 -0.008973601 -0.008606228 4 6 0.045475040 0.059664192 0.020167210 5 1 -0.004402457 0.007859271 0.017344452 6 1 0.006827411 0.008247125 -0.015579545 7 1 -0.004476407 -0.007878961 0.017318568 8 1 0.006758924 -0.008250466 -0.015618582 9 6 0.025550604 0.015367963 -0.012167963 10 1 -0.012000516 0.012152356 0.007414859 11 6 0.025605105 -0.015270873 -0.012205971 12 1 -0.011988897 -0.012157482 0.007416779 13 1 0.005331404 -0.016007425 0.007650506 14 1 0.005267169 0.016031649 0.007609059 15 1 0.003124778 0.006762936 -0.016152067 16 1 0.003080359 -0.006735863 -0.016175878 ------------------------------------------------------------------- Cartesian Forces: Max 0.069882723 RMS 0.024025061 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.056629850 RMS 0.011337640 Search for a saddle point. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- -0.00637 0.00699 0.01187 0.01942 0.02027 Eigenvalues --- 0.02150 0.02746 0.03511 0.04211 0.04980 Eigenvalues --- 0.05367 0.05515 0.06111 0.07213 0.07241 Eigenvalues --- 0.07344 0.08145 0.08204 0.08700 0.09614 Eigenvalues --- 0.10277 0.10776 0.11847 0.15940 0.15972 Eigenvalues --- 0.19683 0.20267 0.21677 0.33206 0.33211 Eigenvalues --- 0.33243 0.33246 0.33281 0.33282 0.33489 Eigenvalues --- 0.33489 0.33614 0.33614 0.35573 0.36190 Eigenvalues --- 0.39582 0.52790 Eigenvectors required to have negative eigenvalues: R1 R8 D39 D23 D38 1 -0.56967 -0.55185 0.20185 -0.19882 0.18715 D17 D15 D24 A15 A9 1 0.18450 -0.18377 -0.18142 0.10044 0.09862 RFO step: Lambda0=6.983238478D-02 Lambda=-3.08246563D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.442 Iteration 1 RMS(Cart)= 0.03864117 RMS(Int)= 0.00200695 Iteration 2 RMS(Cart)= 0.00167018 RMS(Int)= 0.00083948 Iteration 3 RMS(Cart)= 0.00000263 RMS(Int)= 0.00083947 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00083947 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.66842 -0.05660 0.00000 0.17319 0.17314 3.84156 R2 2.74734 0.02279 0.00000 0.00053 0.00037 2.74771 R3 2.08567 -0.01901 0.00000 -0.02526 -0.02526 2.06041 R4 2.08632 -0.01790 0.00000 -0.02449 -0.02449 2.06183 R5 2.72860 0.01305 0.00000 -0.01125 -0.01114 2.71745 R6 2.08203 -0.01748 0.00000 -0.02245 -0.02245 2.05958 R7 2.08695 -0.01752 0.00000 -0.02492 -0.02492 2.06203 R8 3.66843 -0.05659 0.00000 0.15656 0.15650 3.82493 R9 2.72860 0.01305 0.00000 -0.01080 -0.01073 2.71787 R10 2.08203 -0.01748 0.00000 -0.02242 -0.02242 2.05961 R11 2.08695 -0.01752 0.00000 -0.02489 -0.02489 2.06206 R12 2.08567 -0.01901 0.00000 -0.02522 -0.02522 2.06045 R13 2.08632 -0.01790 0.00000 -0.02446 -0.02446 2.06186 R14 2.07986 -0.01824 0.00000 -0.02178 -0.02178 2.05809 R15 2.55166 -0.02498 0.00000 -0.01183 -0.01166 2.54000 R16 2.07986 -0.01824 0.00000 -0.02177 -0.02177 2.05809 A1 1.93240 -0.00063 0.00000 -0.01634 -0.01624 1.91616 A2 1.74552 0.00160 0.00000 -0.04573 -0.04510 1.70042 A3 1.73753 0.00333 0.00000 -0.04628 -0.04599 1.69154 A4 2.01597 -0.00022 0.00000 0.03499 0.03327 2.04924 A5 2.01738 -0.00131 0.00000 0.01826 0.01682 2.03420 A6 1.97178 -0.00167 0.00000 0.02769 0.02487 1.99665 A7 1.82272 0.00391 0.00000 -0.02797 -0.02789 1.79483 A8 1.79939 0.00249 0.00000 -0.00822 -0.00808 1.79131 A9 1.74465 -0.00041 0.00000 -0.06520 -0.06448 1.68017 A10 2.03457 -0.00224 0.00000 0.01311 0.01230 2.04687 A11 2.02693 -0.00050 0.00000 0.03510 0.03252 2.05945 A12 1.98236 -0.00153 0.00000 0.02291 0.02103 2.00340 A13 1.82285 0.00391 0.00000 -0.02532 -0.02529 1.79756 A14 1.79936 0.00249 0.00000 -0.00933 -0.00920 1.79016 A15 1.74461 -0.00042 0.00000 -0.06532 -0.06457 1.68004 A16 2.03456 -0.00224 0.00000 0.01229 0.01154 2.04610 A17 2.02691 -0.00050 0.00000 0.03517 0.03269 2.05960 A18 1.98235 -0.00154 0.00000 0.02265 0.02076 2.00311 A19 1.93246 -0.00064 0.00000 -0.01529 -0.01519 1.91727 A20 2.01596 -0.00022 0.00000 0.03514 0.03341 2.04938 A21 2.01737 -0.00131 0.00000 0.01785 0.01643 2.03380 A22 1.74549 0.00160 0.00000 -0.04617 -0.04552 1.69997 A23 1.73752 0.00333 0.00000 -0.04689 -0.04663 1.69089 A24 1.97177 -0.00167 0.00000 0.02796 0.02512 1.99689 A25 2.05919 0.00423 0.00000 0.00146 0.00158 2.06077 A26 2.10775 -0.00213 0.00000 0.00643 0.00539 2.11314 A27 2.11401 -0.00216 0.00000 -0.01055 -0.01039 2.10361 A28 2.10776 -0.00213 0.00000 0.00717 0.00612 2.11388 A29 2.05918 0.00423 0.00000 0.00116 0.00133 2.06051 A30 2.11400 -0.00217 0.00000 -0.01082 -0.01061 2.10339 D1 -0.84750 -0.00026 0.00000 -0.02080 -0.02068 -0.86818 D2 -2.98178 -0.00059 0.00000 -0.01954 -0.01908 -3.00087 D3 1.25500 0.00042 0.00000 -0.01857 -0.01791 1.23709 D4 1.28694 0.00009 0.00000 -0.01312 -0.01349 1.27344 D5 -0.84734 -0.00024 0.00000 -0.01186 -0.01190 -0.85924 D6 -2.89375 0.00077 0.00000 -0.01089 -0.01072 -2.90447 D7 -2.97914 -0.00031 0.00000 -0.00920 -0.00925 -2.98839 D8 1.16977 -0.00064 0.00000 -0.00795 -0.00766 1.16211 D9 -0.87664 0.00037 0.00000 -0.00698 -0.00648 -0.88312 D10 0.00042 0.00000 0.00000 -0.00049 -0.00051 -0.00009 D11 1.96793 0.00146 0.00000 -0.04779 -0.04861 1.91932 D12 -1.95787 -0.00299 0.00000 0.05821 0.05852 -1.89935 D13 -1.96708 -0.00146 0.00000 0.04705 0.04785 -1.91923 D14 0.00042 0.00000 0.00000 -0.00025 -0.00025 0.00017 D15 2.35781 -0.00445 0.00000 0.10575 0.10688 2.46469 D16 1.95868 0.00299 0.00000 -0.05887 -0.05921 1.89948 D17 -2.35699 0.00445 0.00000 -0.10616 -0.10730 -2.46430 D18 0.00039 0.00000 0.00000 -0.00017 -0.00017 0.00022 D19 -2.11636 0.00002 0.00000 0.08071 0.08056 -2.03580 D20 0.95408 -0.00112 0.00000 0.03822 0.03812 0.99220 D21 -0.14453 0.00451 0.00000 0.05887 0.05843 -0.08610 D22 2.92591 0.00337 0.00000 0.01638 0.01599 2.94189 D23 2.26476 -0.00164 0.00000 0.16034 0.16128 2.42604 D24 -0.94799 -0.00278 0.00000 0.11785 0.11885 -0.82915 D25 0.84680 0.00027 0.00000 0.02246 0.02229 0.86909 D26 -1.28765 -0.00009 0.00000 0.01442 0.01476 -1.27288 D27 2.97845 0.00031 0.00000 0.01047 0.01048 2.98893 D28 2.98110 0.00059 0.00000 0.02095 0.02046 3.00156 D29 0.84666 0.00024 0.00000 0.01290 0.01293 0.85958 D30 -1.17043 0.00064 0.00000 0.00896 0.00864 -1.16179 D31 -1.25571 -0.00041 0.00000 0.01934 0.01870 -1.23701 D32 2.89303 -0.00077 0.00000 0.01130 0.01117 2.90420 D33 0.87594 -0.00037 0.00000 0.00735 0.00689 0.88282 D34 -0.95388 0.00112 0.00000 -0.04395 -0.04387 -0.99775 D35 2.11641 -0.00001 0.00000 -0.08370 -0.08357 2.03284 D36 -2.92575 -0.00337 0.00000 -0.02208 -0.02171 -2.94746 D37 0.14454 -0.00450 0.00000 -0.06183 -0.06141 0.08313 D38 0.94822 0.00278 0.00000 -0.12207 -0.12306 0.82516 D39 -2.26468 0.00165 0.00000 -0.16182 -0.16276 -2.42744 D40 -0.00002 0.00000 0.00000 0.00117 0.00115 0.00112 D41 -3.06806 0.00091 0.00000 0.04166 0.04131 -3.02675 D42 3.06816 -0.00091 0.00000 -0.04215 -0.04182 3.02634 D43 0.00012 0.00000 0.00000 -0.00166 -0.00166 -0.00154 Item Value Threshold Converged? Maximum Force 0.056598 0.000450 NO RMS Force 0.011341 0.000300 NO Maximum Displacement 0.103862 0.001800 NO RMS Displacement 0.038482 0.001200 NO Predicted change in Energy= 1.867587D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.434785 -0.725561 -0.259120 2 6 0 0.323406 -1.416223 0.492076 3 6 0 0.318466 1.413358 0.489861 4 6 0 -1.433017 0.728461 -0.258512 5 1 0 -1.381806 -1.227206 -1.225736 6 1 0 -2.088074 -1.212780 0.466330 7 1 0 -1.378985 1.230925 -1.224670 8 1 0 -2.085104 1.216272 0.467645 9 6 0 1.303187 -0.672713 -0.252981 10 1 0 1.980978 -1.225191 -0.902202 11 6 0 1.300306 0.671395 -0.254452 12 1 0 1.976815 1.225149 -0.903932 13 1 0 0.254314 2.484827 0.300872 14 1 0 0.259170 -2.487575 0.302531 15 1 0 0.129275 1.119303 1.523520 16 1 0 0.134815 -1.122450 1.525904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.032866 0.000000 3 C 2.865282 2.829586 0.000000 4 C 1.454024 2.871945 2.024065 0.000000 5 H 1.090322 2.427829 3.578656 2.182379 0.000000 6 H 1.091075 2.420183 3.562105 2.173226 1.833605 7 H 2.182485 3.585072 2.419554 1.090345 2.458133 8 H 2.172974 3.568128 2.411739 1.091091 3.054955 9 C 2.738489 1.438015 2.423465 3.074106 2.909107 10 H 3.511499 2.174408 3.415220 3.985782 3.378313 11 C 3.071195 2.422765 1.438236 2.733922 3.426632 12 H 3.982470 3.414593 2.174443 3.505741 4.171084 13 H 3.670591 3.906343 1.089898 2.498963 4.334352 14 H 2.507913 1.089884 3.905878 3.677112 2.572340 15 H 3.004599 2.744167 1.091198 2.401905 3.917637 16 H 2.409870 1.091178 2.745439 3.011330 3.143666 6 7 8 9 10 6 H 0.000000 7 H 3.055156 0.000000 8 H 2.429053 1.833780 0.000000 9 C 3.508522 3.429587 3.945640 0.000000 10 H 4.293043 4.174428 4.936623 1.089092 0.000000 11 C 3.943446 2.903963 3.504186 1.344113 2.116585 12 H 4.934008 3.371098 4.287247 2.116458 2.450344 13 H 4.380234 2.562658 2.666443 3.372973 4.265324 14 H 2.676095 4.340868 4.386497 2.166168 2.451452 15 H 3.387166 3.136855 2.455147 2.783046 3.848322 16 H 2.464162 3.923726 3.393754 2.175267 3.051978 11 12 13 14 15 11 C 0.000000 12 H 1.089096 0.000000 13 H 2.165876 2.450581 0.000000 14 H 3.372430 4.264994 4.972404 0.000000 15 H 2.175574 3.052397 1.837160 3.810151 0.000000 16 H 2.783149 3.848153 3.811486 1.837300 2.241761 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 -1.427949 -0.748706 -0.239510 2 6 0 0.352579 -1.410979 0.484132 3 6 0 0.301189 1.418140 0.484852 4 6 0 -1.450024 0.705149 -0.237460 5 1 0 -1.381484 -1.248678 -1.207328 6 1 0 -2.062026 -1.247136 0.495308 7 1 0 -1.418973 1.209167 -1.203821 8 1 0 -2.098884 1.181635 0.499033 9 6 0 1.308563 -0.650917 -0.275004 10 1 0 1.985354 -1.191698 -0.935027 11 6 0 1.283612 0.692964 -0.275073 12 1 0 1.940969 1.258244 -0.934216 13 1 0 0.216595 2.488554 0.297944 14 1 0 0.303046 -2.483097 0.294504 15 1 0 0.132621 1.120232 1.520974 16 1 0 0.174971 -1.121129 1.521007 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4174124 3.8281067 2.4203295 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 227.7236334004 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) = -231.623416942 A.U. after 12 cycles Convg = 0.3787D-08 -V/T = 2.0043 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 0.045822642 -0.034281118 0.020559483 2 6 -0.056444984 0.014920004 -0.017029774 3 6 -0.056287603 -0.014880480 -0.016975796 4 6 0.046019390 0.034068209 0.020491055 5 1 -0.005925172 0.006472517 0.009828808 6 1 0.001402654 0.005427107 -0.011266150 7 1 -0.006212451 -0.006567818 0.009734554 8 1 0.001206850 -0.005440077 -0.011377644 9 6 0.013308851 -0.000908943 -0.003547679 10 1 -0.007184765 0.006853209 0.004357140 11 6 0.013845554 0.001078432 -0.003280752 12 1 -0.007188118 -0.006855309 0.004359712 13 1 0.004256143 -0.009243170 0.006357680 14 1 0.004181591 0.009288739 0.006301846 15 1 0.004735062 0.005613617 -0.009213012 16 1 0.004464355 -0.005544920 -0.009299470 ------------------------------------------------------------------- Cartesian Forces: Max 0.056444984 RMS 0.018615766 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.048383978 RMS 0.008394445 Search for a saddle point. Step number 2 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.02594 0.00683 0.01280 0.01933 0.02057 Eigenvalues --- 0.02158 0.02540 0.03542 0.04402 0.05057 Eigenvalues --- 0.05266 0.05282 0.06328 0.07096 0.07462 Eigenvalues --- 0.07500 0.08113 0.08208 0.08457 0.09462 Eigenvalues --- 0.10131 0.10506 0.11579 0.15860 0.15940 Eigenvalues --- 0.19684 0.20221 0.21446 0.33175 0.33206 Eigenvalues --- 0.33238 0.33243 0.33263 0.33282 0.33486 Eigenvalues --- 0.33489 0.33614 0.33624 0.35693 0.36216 Eigenvalues --- 0.39644 0.52904 Eigenvectors required to have negative eigenvalues: R1 R8 D39 D23 D38 1 0.53479 0.52527 -0.23752 0.23573 -0.20087 D24 D17 D15 R2 A15 1 0.19894 -0.18650 0.18608 -0.11174 -0.11041 RFO step: Lambda0=4.816039963D-02 Lambda=-2.26603662D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.631 Iteration 1 RMS(Cart)= 0.05143084 RMS(Int)= 0.00520649 Iteration 2 RMS(Cart)= 0.00447595 RMS(Int)= 0.00101529 Iteration 3 RMS(Cart)= 0.00002891 RMS(Int)= 0.00101483 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00101483 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.84156 -0.04838 0.00000 0.15230 0.15220 3.99376 R2 2.74771 0.00623 0.00000 -0.04777 -0.04805 2.69966 R3 2.06041 -0.01198 0.00000 -0.02680 -0.02680 2.03361 R4 2.06183 -0.01075 0.00000 -0.02301 -0.02301 2.03882 R5 2.71745 0.00255 0.00000 -0.04113 -0.04100 2.67645 R6 2.05958 -0.01047 0.00000 -0.02059 -0.02059 2.03899 R7 2.06203 -0.01108 0.00000 -0.02691 -0.02691 2.03512 R8 3.82493 -0.04770 0.00000 0.14494 0.14486 3.96978 R9 2.71787 0.00250 0.00000 -0.04129 -0.04112 2.67675 R10 2.05961 -0.01044 0.00000 -0.02044 -0.02044 2.03917 R11 2.06206 -0.01106 0.00000 -0.02689 -0.02689 2.03517 R12 2.06045 -0.01196 0.00000 -0.02677 -0.02677 2.03368 R13 2.06186 -0.01073 0.00000 -0.02291 -0.02291 2.03895 R14 2.05809 -0.01055 0.00000 -0.01732 -0.01732 2.04077 R15 2.54000 -0.00846 0.00000 0.01534 0.01563 2.55563 R16 2.05809 -0.01055 0.00000 -0.01737 -0.01737 2.04073 A1 1.91616 0.00117 0.00000 -0.01281 -0.01319 1.90297 A2 1.70042 0.00190 0.00000 -0.04197 -0.04128 1.65914 A3 1.69154 0.00272 0.00000 -0.05083 -0.05052 1.64101 A4 2.04924 -0.00100 0.00000 0.02506 0.02351 2.07275 A5 2.03420 -0.00186 0.00000 0.01186 0.01037 2.04458 A6 1.99665 -0.00087 0.00000 0.03237 0.02965 2.02630 A7 1.79483 0.00284 0.00000 -0.03257 -0.03223 1.76260 A8 1.79131 0.00284 0.00000 -0.00154 -0.00117 1.79014 A9 1.68017 0.00022 0.00000 -0.08310 -0.08242 1.59775 A10 2.04687 -0.00171 0.00000 0.02032 0.01916 2.06603 A11 2.05945 -0.00043 0.00000 0.03155 0.02757 2.08703 A12 2.00340 -0.00147 0.00000 0.01905 0.01668 2.02008 A13 1.79756 0.00277 0.00000 -0.03096 -0.03064 1.76692 A14 1.79016 0.00300 0.00000 -0.00082 -0.00049 1.78967 A15 1.68004 0.00035 0.00000 -0.08155 -0.08091 1.59913 A16 2.04610 -0.00176 0.00000 0.01984 0.01876 2.06485 A17 2.05960 -0.00049 0.00000 0.03055 0.02682 2.08642 A18 2.00311 -0.00150 0.00000 0.01833 0.01612 2.01923 A19 1.91727 0.00111 0.00000 -0.01217 -0.01256 1.90472 A20 2.04938 -0.00106 0.00000 0.02431 0.02289 2.07227 A21 2.03380 -0.00194 0.00000 0.01082 0.00942 2.04321 A22 1.69997 0.00206 0.00000 -0.03968 -0.03906 1.66090 A23 1.69089 0.00286 0.00000 -0.05013 -0.04983 1.64106 A24 1.99689 -0.00089 0.00000 0.03183 0.02929 2.02618 A25 2.06077 0.00287 0.00000 -0.00282 -0.00391 2.05686 A26 2.11314 -0.00256 0.00000 -0.00178 -0.00340 2.10974 A27 2.10361 -0.00050 0.00000 -0.00463 -0.00568 2.09793 A28 2.11388 -0.00272 0.00000 -0.00244 -0.00408 2.10980 A29 2.06051 0.00294 0.00000 -0.00257 -0.00373 2.05677 A30 2.10339 -0.00041 0.00000 -0.00418 -0.00531 2.09809 D1 -0.86818 -0.00065 0.00000 -0.03014 -0.03045 -0.89863 D2 -3.00087 -0.00109 0.00000 -0.03864 -0.03815 -3.03902 D3 1.23709 -0.00028 0.00000 -0.03269 -0.03178 1.20531 D4 1.27344 -0.00036 0.00000 -0.02821 -0.02905 1.24439 D5 -0.85924 -0.00080 0.00000 -0.03671 -0.03676 -0.89600 D6 -2.90447 0.00001 0.00000 -0.03076 -0.03038 -2.93485 D7 -2.98839 -0.00033 0.00000 -0.01359 -0.01401 -3.00240 D8 1.16211 -0.00076 0.00000 -0.02209 -0.02171 1.14040 D9 -0.88312 0.00004 0.00000 -0.01614 -0.01533 -0.89845 D10 -0.00009 0.00001 0.00000 -0.00122 -0.00119 -0.00128 D11 1.91932 0.00276 0.00000 -0.04577 -0.04637 1.87295 D12 -1.89935 -0.00321 0.00000 0.06321 0.06350 -1.83585 D13 -1.91923 -0.00262 0.00000 0.04621 0.04688 -1.87236 D14 0.00017 0.00013 0.00000 0.00167 0.00170 0.00187 D15 2.46469 -0.00584 0.00000 0.11064 0.11157 2.57626 D16 1.89948 0.00313 0.00000 -0.06637 -0.06666 1.83282 D17 -2.46430 0.00588 0.00000 -0.11092 -0.11183 -2.57613 D18 0.00022 -0.00009 0.00000 -0.00194 -0.00197 -0.00175 D19 -2.03580 -0.00026 0.00000 0.13802 0.13774 -1.89805 D20 0.99220 -0.00214 0.00000 0.04551 0.04539 1.03759 D21 -0.08610 0.00425 0.00000 0.12428 0.12369 0.03759 D22 2.94189 0.00237 0.00000 0.03177 0.03134 2.97323 D23 2.42604 -0.00208 0.00000 0.24512 0.24603 2.67207 D24 -0.82915 -0.00397 0.00000 0.15261 0.15368 -0.67547 D25 0.86909 0.00069 0.00000 0.03246 0.03275 0.90184 D26 -1.27288 0.00041 0.00000 0.03001 0.03083 -1.24205 D27 2.98893 0.00034 0.00000 0.01528 0.01571 3.00463 D28 3.00156 0.00111 0.00000 0.04138 0.04090 3.04246 D29 0.85958 0.00083 0.00000 0.03893 0.03898 0.89856 D30 -1.16179 0.00076 0.00000 0.02420 0.02385 -1.13794 D31 -1.23701 0.00036 0.00000 0.03544 0.03456 -1.20245 D32 2.90420 0.00007 0.00000 0.03299 0.03263 2.93683 D33 0.88282 0.00000 0.00000 0.01827 0.01751 0.90034 D34 -0.99775 0.00228 0.00000 -0.04600 -0.04592 -1.04367 D35 2.03284 0.00032 0.00000 -0.14036 -0.14012 1.89273 D36 -2.94746 -0.00234 0.00000 -0.03400 -0.03361 -2.98107 D37 0.08313 -0.00430 0.00000 -0.12836 -0.12781 -0.04467 D38 0.82516 0.00420 0.00000 -0.15068 -0.15170 0.67346 D39 -2.42744 0.00225 0.00000 -0.24503 -0.24589 -2.67333 D40 0.00112 -0.00001 0.00000 -0.00142 -0.00144 -0.00031 D41 -3.02675 0.00179 0.00000 0.09514 0.09488 -2.93188 D42 3.02634 -0.00172 0.00000 -0.09607 -0.09583 2.93051 D43 -0.00154 0.00007 0.00000 0.00049 0.00048 -0.00105 Item Value Threshold Converged? Maximum Force 0.048384 0.000450 NO RMS Force 0.008394 0.000300 NO Maximum Displacement 0.173848 0.001800 NO RMS Displacement 0.054237 0.001200 NO Predicted change in Energy= 1.566824D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.453043 -0.712076 -0.291897 2 6 0 0.365984 -1.405224 0.531005 3 6 0 0.358929 1.401086 0.528110 4 6 0 -1.449982 0.716517 -0.291786 5 1 0 -1.337214 -1.230022 -1.228053 6 1 0 -2.063624 -1.203079 0.449808 7 1 0 -1.333653 1.233681 -1.228356 8 1 0 -2.060218 1.208742 0.449494 9 6 0 1.305500 -0.676803 -0.238841 10 1 0 1.889977 -1.219357 -0.967032 11 6 0 1.302250 0.675574 -0.240121 12 1 0 1.884819 1.219690 -0.968645 13 1 0 0.293012 2.468301 0.382782 14 1 0 0.299056 -2.471965 0.383360 15 1 0 0.085248 1.045379 1.507104 16 1 0 0.091920 -1.050452 1.510201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.113405 0.000000 3 C 2.901914 2.806320 0.000000 4 C 1.428597 2.911443 2.100719 0.000000 5 H 1.076138 2.454764 3.589392 2.162944 0.000000 6 H 1.078897 2.439354 3.557607 2.147409 1.828556 7 H 2.162679 3.598325 2.445002 1.076176 2.463705 8 H 2.146594 3.567341 2.428055 1.078967 3.047043 9 C 2.759279 1.416316 2.408699 3.088175 2.875505 10 H 3.448032 2.145045 3.383235 3.919042 3.237748 11 C 3.085433 2.408516 1.416474 2.753021 3.402070 12 H 3.915486 3.383192 2.145115 3.439799 4.055844 13 H 3.690352 3.877047 1.079080 2.561604 4.350864 14 H 2.573525 1.078988 3.876217 3.698834 2.610834 15 H 2.948116 2.652741 1.076967 2.387694 3.831700 16 H 2.397700 1.076939 2.654399 2.957498 3.093979 6 7 8 9 10 6 H 0.000000 7 H 3.047440 0.000000 8 H 2.411823 1.828579 0.000000 9 C 3.478822 3.405028 3.918819 0.000000 10 H 4.199841 4.059246 4.848325 1.079926 0.000000 11 C 3.915922 2.869857 3.473619 1.352381 2.112957 12 H 4.844793 3.228964 4.192202 2.113033 2.439053 13 H 4.363170 2.601172 2.669950 3.362026 4.239235 14 H 2.682675 4.358346 4.372431 2.150040 2.433847 15 H 3.284978 3.087310 2.397551 2.739205 3.808861 16 H 2.407093 3.840471 3.295566 2.161374 3.065652 11 12 13 14 15 11 C 0.000000 12 H 1.079906 0.000000 13 H 2.149520 2.432947 0.000000 14 H 3.361864 4.239207 4.940269 0.000000 15 H 2.161167 3.065644 1.825369 3.698678 0.000000 16 H 2.740016 3.809555 3.700423 1.825754 2.095843 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 -1.456272 -0.739636 -0.244600 2 6 0 0.404867 -1.398351 0.509545 3 6 0 0.344006 1.407309 0.510870 4 6 0 -1.480549 0.688753 -0.242587 5 1 0 -1.365243 -1.254608 -1.185126 6 1 0 -2.029504 -1.242778 0.518468 7 1 0 -1.408846 1.208709 -1.182087 8 1 0 -2.072270 1.168664 0.521430 9 6 0 1.301166 -0.651507 -0.293464 10 1 0 1.868596 -1.182242 -1.043520 11 6 0 1.271990 0.700560 -0.292716 12 1 0 1.816705 1.256258 -1.041503 13 1 0 0.252349 2.473165 0.369582 14 1 0 0.352954 -2.466075 0.362969 15 1 0 0.113565 1.045732 1.498805 16 1 0 0.160455 -1.049587 1.498698 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4326763 3.7622234 2.4267620 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 228.1727622734 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) = -231.609162757 A.U. after 12 cycles Convg = 0.6439D-08 -V/T = 2.0031 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 0.031707087 -0.010449133 0.016349785 2 6 -0.031930486 0.013974022 -0.019870055 3 6 -0.031648044 -0.013703311 -0.019602828 4 6 0.031664694 0.010123086 0.016308820 5 1 -0.005077145 0.001620316 0.002519710 6 1 -0.002236659 0.000290613 -0.006315286 7 1 -0.005280855 -0.001654971 0.002445806 8 1 -0.002382554 -0.000257649 -0.006432161 9 6 0.002081071 -0.010891100 0.001368054 10 1 -0.001205035 0.003356998 0.002629770 11 6 0.002541404 0.010885793 0.001474930 12 1 -0.001168760 -0.003362426 0.002653750 13 1 0.002288262 -0.002878635 0.004300614 14 1 0.002339023 0.002862620 0.004308232 15 1 0.004274404 0.004204379 -0.001006429 16 1 0.004033594 -0.004120604 -0.001132713 ------------------------------------------------------------------- Cartesian Forces: Max 0.031930486 RMS 0.011660772 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.028719657 RMS 0.004753659 Search for a saddle point. Step number 3 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.04700 0.00664 0.01486 0.02081 0.02199 Eigenvalues --- 0.02370 0.02526 0.03571 0.04635 0.04791 Eigenvalues --- 0.04985 0.05496 0.06569 0.06898 0.07609 Eigenvalues --- 0.07761 0.08112 0.08251 0.08373 0.09309 Eigenvalues --- 0.10000 0.10249 0.11316 0.15560 0.15767 Eigenvalues --- 0.19723 0.20142 0.21208 0.33200 0.33206 Eigenvalues --- 0.33243 0.33254 0.33276 0.33282 0.33489 Eigenvalues --- 0.33494 0.33614 0.33625 0.35733 0.36206 Eigenvalues --- 0.39491 0.52842 Eigenvectors required to have negative eigenvalues: R1 R8 D39 D23 D38 1 -0.52992 -0.52408 0.23619 -0.23495 0.20123 D24 D17 D15 R2 A15 1 -0.19992 0.19092 -0.19023 0.12480 0.11624 RFO step: Lambda0=1.981461702D-02 Lambda=-6.45315419D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.836 Iteration 1 RMS(Cart)= 0.04055619 RMS(Int)= 0.00205660 Iteration 2 RMS(Cart)= 0.00184983 RMS(Int)= 0.00075496 Iteration 3 RMS(Cart)= 0.00000210 RMS(Int)= 0.00075496 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00075496 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.99376 -0.02872 0.00000 0.15370 0.15356 4.14731 R2 2.69966 0.00014 0.00000 -0.06354 -0.06395 2.63571 R3 2.03361 -0.00352 0.00000 -0.01066 -0.01066 2.02295 R4 2.03882 -0.00321 0.00000 -0.00904 -0.00904 2.02978 R5 2.67645 -0.00374 0.00000 -0.06160 -0.06141 2.61504 R6 2.03899 -0.00356 0.00000 -0.00929 -0.00929 2.02970 R7 2.03512 -0.00341 0.00000 -0.01286 -0.01286 2.02226 R8 3.96978 -0.02803 0.00000 0.15554 0.15542 4.12520 R9 2.67675 -0.00360 0.00000 -0.06097 -0.06074 2.61601 R10 2.03917 -0.00357 0.00000 -0.00932 -0.00932 2.02985 R11 2.03517 -0.00339 0.00000 -0.01285 -0.01285 2.02232 R12 2.03368 -0.00349 0.00000 -0.01068 -0.01068 2.02300 R13 2.03895 -0.00319 0.00000 -0.00902 -0.00902 2.02993 R14 2.04077 -0.00411 0.00000 -0.00877 -0.00877 2.03200 R15 2.55563 0.00322 0.00000 0.04028 0.04069 2.59632 R16 2.04073 -0.00411 0.00000 -0.00883 -0.00883 2.03189 A1 1.90297 0.00150 0.00000 -0.00493 -0.00512 1.89786 A2 1.65914 0.00112 0.00000 -0.04374 -0.04325 1.61589 A3 1.64101 0.00159 0.00000 -0.04478 -0.04419 1.59682 A4 2.07275 -0.00075 0.00000 0.01701 0.01569 2.08844 A5 2.04458 -0.00028 0.00000 0.02929 0.02838 2.07296 A6 2.02630 -0.00134 0.00000 0.00370 0.00115 2.02746 A7 1.76260 0.00194 0.00000 -0.01984 -0.01927 1.74333 A8 1.79014 0.00250 0.00000 0.01226 0.01219 1.80233 A9 1.59775 0.00054 0.00000 -0.07749 -0.07704 1.52071 A10 2.06603 -0.00075 0.00000 0.02386 0.02331 2.08934 A11 2.08703 -0.00025 0.00000 0.02165 0.01904 2.10607 A12 2.02008 -0.00147 0.00000 -0.00473 -0.00578 2.01430 A13 1.76692 0.00180 0.00000 -0.02018 -0.01959 1.74733 A14 1.78967 0.00259 0.00000 0.01162 0.01155 1.80121 A15 1.59913 0.00069 0.00000 -0.07598 -0.07554 1.52359 A16 2.06485 -0.00074 0.00000 0.02454 0.02398 2.08883 A17 2.08642 -0.00031 0.00000 0.02151 0.01896 2.10538 A18 2.01923 -0.00150 0.00000 -0.00511 -0.00615 2.01308 A19 1.90472 0.00146 0.00000 -0.00493 -0.00510 1.89961 A20 2.07227 -0.00081 0.00000 0.01658 0.01535 2.08762 A21 2.04321 -0.00030 0.00000 0.02947 0.02859 2.07180 A22 1.66090 0.00125 0.00000 -0.04221 -0.04177 1.61913 A23 1.64106 0.00168 0.00000 -0.04420 -0.04360 1.59746 A24 2.02618 -0.00137 0.00000 0.00309 0.00065 2.02683 A25 2.05686 0.00233 0.00000 -0.00053 -0.00170 2.05516 A26 2.10974 -0.00139 0.00000 0.00534 0.00459 2.11432 A27 2.09793 -0.00114 0.00000 -0.01970 -0.02065 2.07728 A28 2.10980 -0.00154 0.00000 0.00470 0.00393 2.11373 A29 2.05677 0.00244 0.00000 -0.00002 -0.00129 2.05548 A30 2.09809 -0.00111 0.00000 -0.01995 -0.02098 2.07711 D1 -0.89863 0.00016 0.00000 -0.00771 -0.00801 -0.90664 D2 -3.03902 -0.00071 0.00000 -0.03059 -0.03034 -3.06936 D3 1.20531 0.00031 0.00000 -0.00703 -0.00635 1.19897 D4 1.24439 0.00034 0.00000 -0.01094 -0.01173 1.23266 D5 -0.89600 -0.00052 0.00000 -0.03382 -0.03407 -0.93006 D6 -2.93485 0.00049 0.00000 -0.01026 -0.01007 -2.94492 D7 -3.00240 -0.00066 0.00000 -0.01861 -0.01869 -3.02109 D8 1.14040 -0.00153 0.00000 -0.04148 -0.04103 1.09937 D9 -0.89845 -0.00051 0.00000 -0.01792 -0.01703 -0.91549 D10 -0.00128 -0.00001 0.00000 -0.00126 -0.00123 -0.00251 D11 1.87295 0.00213 0.00000 -0.04893 -0.04925 1.82370 D12 -1.83585 -0.00282 0.00000 0.04144 0.04180 -1.79406 D13 -1.87236 -0.00204 0.00000 0.04811 0.04849 -1.82387 D14 0.00187 0.00009 0.00000 0.00044 0.00046 0.00233 D15 2.57626 -0.00486 0.00000 0.09081 0.09151 2.66776 D16 1.83282 0.00274 0.00000 -0.04482 -0.04515 1.78767 D17 -2.57613 0.00487 0.00000 -0.09249 -0.09318 -2.66931 D18 -0.00175 -0.00008 0.00000 -0.00212 -0.00213 -0.00388 D19 -1.89805 -0.00130 0.00000 0.10418 0.10428 -1.79377 D20 1.03759 -0.00251 0.00000 0.02066 0.02072 1.05831 D21 0.03759 0.00267 0.00000 0.11595 0.11589 0.15348 D22 2.97323 0.00146 0.00000 0.03242 0.03233 3.00556 D23 2.67207 -0.00303 0.00000 0.20176 0.20227 2.87435 D24 -0.67547 -0.00425 0.00000 0.11823 0.11871 -0.55676 D25 0.90184 -0.00015 0.00000 0.00952 0.00983 0.91168 D26 -1.24205 -0.00033 0.00000 0.01265 0.01344 -1.22861 D27 3.00463 0.00067 0.00000 0.02080 0.02093 3.02556 D28 3.04246 0.00072 0.00000 0.03282 0.03258 3.07504 D29 0.89856 0.00054 0.00000 0.03595 0.03619 0.93475 D30 -1.13794 0.00155 0.00000 0.04410 0.04368 -1.09426 D31 -1.20245 -0.00028 0.00000 0.00919 0.00852 -1.19393 D32 2.93683 -0.00045 0.00000 0.01232 0.01213 2.94897 D33 0.90034 0.00055 0.00000 0.02047 0.01962 0.91995 D34 -1.04367 0.00265 0.00000 -0.01873 -0.01880 -1.06247 D35 1.89273 0.00138 0.00000 -0.10469 -0.10481 1.78791 D36 -2.98107 -0.00135 0.00000 -0.02991 -0.02980 -3.01087 D37 -0.04467 -0.00262 0.00000 -0.11587 -0.11582 -0.16049 D38 0.67346 0.00446 0.00000 -0.11473 -0.11519 0.55827 D39 -2.67333 0.00319 0.00000 -0.20069 -0.20121 -2.87454 D40 -0.00031 0.00002 0.00000 -0.00142 -0.00141 -0.00173 D41 -2.93188 0.00091 0.00000 0.08414 0.08330 -2.84858 D42 2.93051 -0.00082 0.00000 -0.08457 -0.08374 2.84677 D43 -0.00105 0.00007 0.00000 0.00100 0.00097 -0.00008 Item Value Threshold Converged? Maximum Force 0.028720 0.000450 NO RMS Force 0.004754 0.000300 NO Maximum Displacement 0.138258 0.001800 NO RMS Displacement 0.040665 0.001200 NO Predicted change in Energy= 8.291608D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.478673 -0.695209 -0.315043 2 6 0 0.408375 -1.404328 0.552569 3 6 0 0.401653 1.400443 0.550817 4 6 0 -1.475371 0.699544 -0.315699 5 1 0 -1.313477 -1.225751 -1.230029 6 1 0 -2.049573 -1.210502 0.434803 7 1 0 -1.309721 1.227692 -1.232022 8 1 0 -2.047133 1.217197 0.431977 9 6 0 1.307822 -0.687365 -0.216789 10 1 0 1.816814 -1.208345 -1.007830 11 6 0 1.305502 0.686545 -0.217161 12 1 0 1.812819 1.208632 -1.008474 13 1 0 0.338246 2.467307 0.443223 14 1 0 0.345028 -2.470825 0.442123 15 1 0 0.055625 1.013077 1.486480 16 1 0 0.061023 -1.018120 1.488187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.194664 0.000000 3 C 2.945691 2.804780 0.000000 4 C 1.394757 2.954432 2.182963 0.000000 5 H 1.070497 2.484818 3.606935 2.137515 0.000000 6 H 1.074115 2.468390 3.583156 2.131018 1.820367 7 H 2.137041 3.614436 2.477328 1.070527 2.453447 8 H 2.130371 3.593946 2.458506 1.074195 3.044422 9 C 2.788238 1.383818 2.401937 3.111183 2.861420 10 H 3.406391 2.111150 3.352288 3.867502 3.138216 11 C 3.109735 2.401888 1.384335 2.782648 3.397327 12 H 3.865149 3.352144 2.111768 3.398720 3.968505 13 H 3.725275 3.873813 1.074148 2.643890 4.377972 14 H 2.655560 1.074070 3.873207 3.733549 2.664009 15 H 2.918527 2.615429 1.070166 2.385393 3.777065 16 H 2.393026 1.070136 2.616131 2.926582 3.053041 6 7 8 9 10 6 H 0.000000 7 H 3.044745 0.000000 8 H 2.427701 1.820104 0.000000 9 C 3.459819 3.398480 3.912029 0.000000 10 H 4.126760 3.969856 4.783971 1.075286 0.000000 11 C 3.909011 2.856951 3.455883 1.373911 2.115941 12 H 4.780515 3.130589 4.119975 2.115795 2.416980 13 H 4.384978 2.656856 2.693127 3.365657 4.219258 14 H 2.706027 4.384060 4.395912 2.131166 2.421234 15 H 3.237621 3.049669 2.361193 2.713047 3.775988 16 H 2.366695 3.784461 3.249083 2.137955 3.057628 11 12 13 14 15 11 C 0.000000 12 H 1.075231 0.000000 13 H 2.131385 2.421993 0.000000 14 H 3.365434 4.218653 4.938136 0.000000 15 H 2.138038 3.057902 1.811917 3.648563 0.000000 16 H 2.713452 3.776311 3.649247 1.812528 2.031205 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 -1.495852 -0.718663 -0.235673 2 6 0 0.451111 -1.397870 0.515700 3 6 0 0.399950 1.406442 0.517292 4 6 0 -1.514649 0.675967 -0.235068 5 1 0 -1.377832 -1.246439 -1.159518 6 1 0 -2.012220 -1.243005 0.546728 7 1 0 -1.412995 1.206756 -1.159166 8 1 0 -2.048339 1.184428 0.546301 9 6 0 1.291019 -0.666676 -0.305800 10 1 0 1.759497 -1.179454 -1.126669 11 6 0 1.266958 0.707024 -0.304593 12 1 0 1.717255 1.237156 -1.124541 13 1 0 0.313303 2.472177 0.414839 14 1 0 0.398082 -2.465227 0.408163 15 1 0 0.117212 1.013558 1.471732 16 1 0 0.154818 -1.017299 1.470984 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4333063 3.6862834 2.4051878 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 228.1980742131 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) = -231.602100930 A.U. after 13 cycles Convg = 0.6381D-08 -V/T = 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007110940 0.007034049 0.005241215 2 6 -0.004510915 0.005999881 -0.009156421 3 6 -0.003940847 -0.005850038 -0.008949402 4 6 0.006769005 -0.007298392 0.005131134 5 1 -0.001660142 -0.000623825 0.000142677 6 1 -0.001111475 -0.000982327 -0.001939102 7 1 -0.001724050 0.000621831 0.000094209 8 1 -0.001129048 0.000993154 -0.001972700 9 6 -0.005235913 -0.014639811 0.000973122 10 1 0.003273526 0.000839764 0.002124627 11 6 -0.005199925 0.014677528 0.001079799 12 1 0.003307619 -0.000759400 0.002160754 13 1 -0.000214340 -0.000182397 0.000677852 14 1 -0.000173318 0.000157831 0.000774300 15 1 0.002289752 0.002065271 0.001842741 16 1 0.002149130 -0.002053117 0.001775194 ------------------------------------------------------------------- Cartesian Forces: Max 0.014677528 RMS 0.004756862 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010159476 RMS 0.001939308 Search for a saddle point. Step number 4 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.06741 0.00643 0.01573 0.02083 0.02144 Eigenvalues --- 0.02364 0.03310 0.03522 0.04549 0.04579 Eigenvalues --- 0.04883 0.05581 0.06523 0.06723 0.07679 Eigenvalues --- 0.07829 0.08210 0.08319 0.08515 0.09233 Eigenvalues --- 0.10086 0.10150 0.11141 0.15208 0.15530 Eigenvalues --- 0.19798 0.20137 0.20947 0.33206 0.33206 Eigenvalues --- 0.33243 0.33255 0.33281 0.33282 0.33489 Eigenvalues --- 0.33496 0.33614 0.33625 0.35771 0.36287 Eigenvalues --- 0.39294 0.52690 Eigenvectors required to have negative eigenvalues: R1 R8 D39 D23 D17 1 0.53637 0.53579 -0.21702 0.21629 -0.19261 D15 D38 D24 R2 R9 1 0.19182 -0.18929 0.18888 -0.14942 -0.11806 RFO step: Lambda0=5.837179119D-04 Lambda=-1.06269975D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01255676 RMS(Int)= 0.00013541 Iteration 2 RMS(Cart)= 0.00011059 RMS(Int)= 0.00005326 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005326 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.14731 -0.00527 0.00000 0.04727 0.04726 4.19457 R2 2.63571 -0.00589 0.00000 -0.03295 -0.03298 2.60273 R3 2.02295 -0.00007 0.00000 -0.00112 -0.00112 2.02183 R4 2.02978 -0.00029 0.00000 -0.00184 -0.00184 2.02794 R5 2.61504 -0.00484 0.00000 -0.02370 -0.02368 2.59136 R6 2.02970 -0.00023 0.00000 -0.00127 -0.00127 2.02843 R7 2.02226 0.00011 0.00000 -0.00105 -0.00105 2.02121 R8 4.12520 -0.00470 0.00000 0.05649 0.05648 4.18169 R9 2.61601 -0.00502 0.00000 -0.02442 -0.02441 2.59161 R10 2.02985 -0.00024 0.00000 -0.00138 -0.00138 2.02847 R11 2.02232 0.00012 0.00000 -0.00113 -0.00113 2.02119 R12 2.02300 -0.00004 0.00000 -0.00116 -0.00116 2.02185 R13 2.02993 -0.00029 0.00000 -0.00195 -0.00195 2.02799 R14 2.03200 -0.00042 0.00000 -0.00141 -0.00141 2.03059 R15 2.59632 0.01016 0.00000 0.02848 0.02850 2.62482 R16 2.03189 -0.00040 0.00000 -0.00136 -0.00136 2.03053 A1 1.89786 0.00131 0.00000 0.00347 0.00340 1.90126 A2 1.61589 -0.00014 0.00000 -0.01697 -0.01693 1.59896 A3 1.59682 0.00003 0.00000 -0.01083 -0.01081 1.58601 A4 2.08844 -0.00016 0.00000 0.00103 0.00097 2.08941 A5 2.07296 0.00038 0.00000 0.01744 0.01740 2.09036 A6 2.02746 -0.00085 0.00000 -0.00839 -0.00861 2.01885 A7 1.74333 0.00137 0.00000 0.00791 0.00784 1.75117 A8 1.80233 0.00094 0.00000 0.00708 0.00698 1.80931 A9 1.52071 -0.00023 0.00000 -0.01906 -0.01905 1.50166 A10 2.08934 -0.00024 0.00000 0.00943 0.00935 2.09869 A11 2.10607 0.00003 0.00000 0.00200 0.00202 2.10808 A12 2.01430 -0.00067 0.00000 -0.01073 -0.01070 2.00361 A13 1.74733 0.00128 0.00000 0.00620 0.00613 1.75346 A14 1.80121 0.00099 0.00000 0.00622 0.00612 1.80734 A15 1.52359 -0.00017 0.00000 -0.01927 -0.01924 1.50435 A16 2.08883 -0.00026 0.00000 0.01006 0.01001 2.09884 A17 2.10538 0.00001 0.00000 0.00203 0.00203 2.10741 A18 2.01308 -0.00064 0.00000 -0.01024 -0.01022 2.00286 A19 1.89961 0.00132 0.00000 0.00279 0.00273 1.90235 A20 2.08762 -0.00017 0.00000 0.00121 0.00113 2.08874 A21 2.07180 0.00036 0.00000 0.01818 0.01814 2.08995 A22 1.61913 -0.00013 0.00000 -0.01728 -0.01724 1.60188 A23 1.59746 0.00007 0.00000 -0.01152 -0.01149 1.58597 A24 2.02683 -0.00085 0.00000 -0.00841 -0.00866 2.01817 A25 2.05516 0.00216 0.00000 0.01040 0.01040 2.06556 A26 2.11432 -0.00082 0.00000 0.00494 0.00494 2.11926 A27 2.07728 -0.00124 0.00000 -0.01280 -0.01283 2.06445 A28 2.11373 -0.00091 0.00000 0.00459 0.00458 2.11831 A29 2.05548 0.00219 0.00000 0.01034 0.01034 2.06582 A30 2.07711 -0.00118 0.00000 -0.01268 -0.01270 2.06442 D1 -0.90664 0.00040 0.00000 0.01193 0.01196 -0.89468 D2 -3.06936 -0.00023 0.00000 -0.00415 -0.00417 -3.07354 D3 1.19897 0.00045 0.00000 0.01102 0.01102 1.20998 D4 1.23266 0.00052 0.00000 0.00667 0.00666 1.23932 D5 -0.93006 -0.00012 0.00000 -0.00940 -0.00947 -0.93953 D6 -2.94492 0.00057 0.00000 0.00576 0.00572 -2.93920 D7 -3.02109 -0.00033 0.00000 -0.00329 -0.00320 -3.02429 D8 1.09937 -0.00097 0.00000 -0.01936 -0.01934 1.08004 D9 -0.91549 -0.00029 0.00000 -0.00420 -0.00414 -0.91963 D10 -0.00251 0.00002 0.00000 -0.00101 -0.00101 -0.00352 D11 1.82370 0.00066 0.00000 -0.02019 -0.02022 1.80347 D12 -1.79406 -0.00108 0.00000 0.00283 0.00284 -1.79122 D13 -1.82387 -0.00061 0.00000 0.01740 0.01742 -1.80645 D14 0.00233 0.00003 0.00000 -0.00178 -0.00179 0.00054 D15 2.66776 -0.00170 0.00000 0.02124 0.02128 2.68904 D16 1.78767 0.00108 0.00000 -0.00396 -0.00397 1.78370 D17 -2.66931 0.00172 0.00000 -0.02314 -0.02318 -2.69249 D18 -0.00388 -0.00002 0.00000 -0.00012 -0.00011 -0.00399 D19 -1.79377 -0.00243 0.00000 -0.01855 -0.01862 -1.81240 D20 1.05831 -0.00222 0.00000 -0.01079 -0.01079 1.04752 D21 0.15348 -0.00044 0.00000 -0.00060 -0.00060 0.15288 D22 3.00556 -0.00023 0.00000 0.00717 0.00724 3.01279 D23 2.87435 -0.00298 0.00000 -0.00123 -0.00126 2.87309 D24 -0.55676 -0.00277 0.00000 0.00654 0.00657 -0.55019 D25 0.91168 -0.00037 0.00000 -0.01026 -0.01028 0.90140 D26 -1.22861 -0.00049 0.00000 -0.00482 -0.00479 -1.23340 D27 3.02556 0.00036 0.00000 0.00532 0.00524 3.03080 D28 3.07504 0.00023 0.00000 0.00556 0.00557 3.08061 D29 0.93475 0.00011 0.00000 0.01100 0.01106 0.94581 D30 -1.09426 0.00097 0.00000 0.02113 0.02109 -1.07317 D31 -1.19393 -0.00041 0.00000 -0.00918 -0.00919 -1.20312 D32 2.94897 -0.00053 0.00000 -0.00374 -0.00370 2.94527 D33 0.91995 0.00032 0.00000 0.00639 0.00633 0.92628 D34 -1.06247 0.00233 0.00000 0.01358 0.01357 -1.04889 D35 1.78791 0.00252 0.00000 0.02018 0.02022 1.80813 D36 -3.01087 0.00034 0.00000 -0.00248 -0.00254 -3.01341 D37 -0.16049 0.00054 0.00000 0.00411 0.00411 -0.15638 D38 0.55827 0.00290 0.00000 -0.00501 -0.00505 0.55322 D39 -2.87454 0.00309 0.00000 0.00158 0.00160 -2.87294 D40 -0.00173 0.00004 0.00000 -0.00058 -0.00059 -0.00231 D41 -2.84858 -0.00071 0.00000 -0.01104 -0.01098 -2.85956 D42 2.84677 0.00080 0.00000 0.01109 0.01100 2.85777 D43 -0.00008 0.00006 0.00000 0.00062 0.00061 0.00053 Item Value Threshold Converged? Maximum Force 0.010159 0.000450 NO RMS Force 0.001939 0.000300 NO Maximum Displacement 0.039959 0.001800 NO RMS Displacement 0.012551 0.001200 NO Predicted change in Energy=-2.415403D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.499248 -0.687383 -0.313019 2 6 0 0.416640 -1.410296 0.543552 3 6 0 0.412609 1.407563 0.543630 4 6 0 -1.496516 0.689918 -0.314827 5 1 0 -1.326993 -1.219250 -1.225236 6 1 0 -2.053740 -1.218116 0.436976 7 1 0 -1.322588 1.218089 -1.228886 8 1 0 -2.052024 1.224444 0.431748 9 6 0 1.309525 -0.694369 -0.211853 10 1 0 1.833980 -1.202761 -0.999966 11 6 0 1.308696 0.694626 -0.211047 12 1 0 1.832121 1.204517 -0.998833 13 1 0 0.348575 2.474306 0.442680 14 1 0 0.354143 -2.476890 0.440334 15 1 0 0.055425 1.023661 1.475840 16 1 0 0.058357 -1.028070 1.476042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.219672 0.000000 3 C 2.962742 2.817862 0.000000 4 C 1.377305 2.967807 2.212853 0.000000 5 H 1.069904 2.491057 3.613205 2.121911 0.000000 6 H 1.073141 2.480135 3.603948 2.125159 1.814142 7 H 2.121519 3.615917 2.487694 1.069915 2.437345 8 H 2.124928 3.612292 2.473957 1.073163 3.040214 9 C 2.810603 1.371288 2.406934 3.130610 2.872920 10 H 3.442081 2.105794 3.349146 3.891511 3.169033 11 C 3.131277 2.407463 1.371419 2.807135 3.411504 12 H 3.891997 3.349594 2.106048 3.436932 3.988221 13 H 3.739225 3.886507 1.073420 2.676232 4.385411 14 H 2.684201 1.073398 3.886266 3.744847 2.679926 15 H 2.923131 2.631308 1.069569 2.392988 3.773267 16 H 2.396443 1.069581 2.631957 2.928536 3.041817 6 7 8 9 10 6 H 0.000000 7 H 3.040522 0.000000 8 H 2.442566 1.813786 0.000000 9 C 3.465089 3.408793 3.923783 0.000000 10 H 4.144805 3.984575 4.800224 1.074541 0.000000 11 C 3.922307 2.869437 3.462417 1.388995 2.120942 12 H 4.799022 3.163115 4.139268 2.120898 2.407279 13 H 4.405126 2.676752 2.706501 3.375254 4.220010 14 H 2.717061 4.387549 4.414701 2.124967 2.426477 15 H 3.248597 3.041754 2.360462 2.715272 3.774895 16 H 2.361510 3.777416 3.258539 2.127386 3.051880 11 12 13 14 15 11 C 0.000000 12 H 1.074509 0.000000 13 H 2.125195 2.427187 0.000000 14 H 3.375497 4.219997 4.951200 0.000000 15 H 2.127097 3.051781 1.804918 3.662699 0.000000 16 H 2.716119 3.775671 3.663155 1.805342 2.051733 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 -1.520664 -0.698716 -0.229579 2 6 0 0.449940 -1.407218 0.506419 3 6 0 0.424752 1.410531 0.508170 4 6 0 -1.528395 0.678566 -0.230857 5 1 0 -1.401203 -1.229236 -1.150976 6 1 0 -2.023675 -1.233639 0.553026 7 1 0 -1.415342 1.208067 -1.153660 8 1 0 -2.040634 1.208865 0.548935 9 6 0 1.288959 -0.684559 -0.302433 10 1 0 1.767439 -1.188957 -1.121748 11 6 0 1.277748 0.704390 -0.300875 12 1 0 1.747570 1.218238 -1.119286 13 1 0 0.346582 2.476766 0.411915 14 1 0 0.389189 -2.474248 0.406728 15 1 0 0.128839 1.023914 1.460504 16 1 0 0.147191 -1.027737 1.459488 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4320535 3.6415223 2.3755591 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 227.8408992934 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) = -231.602707828 A.U. after 12 cycles Convg = 0.4966D-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 -0.000797500 0.004401080 0.000455347 2 6 0.002840014 0.001942515 -0.001724234 3 6 0.003064810 -0.001715047 -0.001475027 4 6 -0.001068457 -0.004537539 0.000376725 5 1 -0.000216845 -0.000999529 -0.000038423 6 1 -0.000231707 -0.000574897 -0.000061056 7 1 -0.000228769 0.001004579 -0.000079992 8 1 -0.000202813 0.000567641 -0.000015393 9 6 -0.003908136 -0.008080706 -0.000455865 10 1 0.002529012 -0.000043048 0.001513157 11 6 -0.004064254 0.007957359 -0.000634862 12 1 0.002558584 0.000072831 0.001532432 13 1 -0.000500838 0.000326537 -0.000851515 14 1 -0.000550744 -0.000318056 -0.000816771 15 1 0.000388848 0.000554583 0.001157380 16 1 0.000388793 -0.000558302 0.001118097 ------------------------------------------------------------------- Cartesian Forces: Max 0.008080706 RMS 0.002320864 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006206911 RMS 0.000991170 Search for a saddle point. Step number 5 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.07247 0.00637 0.01584 0.02044 0.02128 Eigenvalues --- 0.02239 0.02354 0.03475 0.04503 0.04567 Eigenvalues --- 0.04806 0.05518 0.05740 0.06704 0.07668 Eigenvalues --- 0.07702 0.08129 0.08351 0.08610 0.09261 Eigenvalues --- 0.10186 0.10213 0.11170 0.15263 0.15305 Eigenvalues --- 0.19827 0.20164 0.20498 0.33189 0.33206 Eigenvalues --- 0.33243 0.33257 0.33282 0.33285 0.33489 Eigenvalues --- 0.33502 0.33614 0.33633 0.35606 0.36356 Eigenvalues --- 0.38195 0.50837 Eigenvectors required to have negative eigenvalues: R8 R1 D15 D17 R2 1 -0.56182 -0.55616 -0.18617 0.18497 0.16804 D38 D24 D39 D23 R15 1 0.16345 -0.16020 0.14970 -0.14946 -0.14347 RFO step: Lambda0=1.285241908D-04 Lambda=-9.60474937D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02021373 RMS(Int)= 0.00050246 Iteration 2 RMS(Cart)= 0.00045269 RMS(Int)= 0.00012253 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00012253 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.19457 0.00122 0.00000 -0.02185 -0.02187 4.17271 R2 2.60273 -0.00198 0.00000 0.00453 0.00449 2.60722 R3 2.02183 0.00049 0.00000 0.00154 0.00154 2.02337 R4 2.02794 0.00036 0.00000 0.00086 0.00086 2.02880 R5 2.59136 -0.00249 0.00000 0.00187 0.00189 2.59325 R6 2.02843 0.00043 0.00000 0.00113 0.00113 2.02956 R7 2.02121 0.00065 0.00000 0.00254 0.00254 2.02375 R8 4.18169 0.00150 0.00000 -0.00848 -0.00848 4.17320 R9 2.59161 -0.00241 0.00000 0.00183 0.00184 2.59345 R10 2.02847 0.00043 0.00000 0.00107 0.00107 2.02954 R11 2.02119 0.00068 0.00000 0.00255 0.00255 2.02375 R12 2.02185 0.00053 0.00000 0.00152 0.00152 2.02337 R13 2.02799 0.00038 0.00000 0.00080 0.00080 2.02878 R14 2.03059 0.00014 0.00000 -0.00035 -0.00035 2.03024 R15 2.62482 0.00621 0.00000 0.00729 0.00733 2.63215 R16 2.03053 0.00016 0.00000 -0.00032 -0.00032 2.03020 A1 1.90126 0.00027 0.00000 0.00301 0.00291 1.90417 A2 1.59896 -0.00026 0.00000 -0.00473 -0.00470 1.59425 A3 1.58601 -0.00012 0.00000 0.00386 0.00387 1.58988 A4 2.08941 0.00027 0.00000 -0.00002 0.00003 2.08944 A5 2.09036 0.00018 0.00000 0.00672 0.00667 2.09703 A6 2.01885 -0.00045 0.00000 -0.00830 -0.00829 2.01055 A7 1.75117 0.00122 0.00000 0.01776 0.01778 1.76895 A8 1.80931 -0.00014 0.00000 0.00331 0.00325 1.81256 A9 1.50166 -0.00072 0.00000 0.00090 0.00090 1.50256 A10 2.09869 -0.00031 0.00000 0.00055 0.00035 2.09904 A11 2.10808 0.00012 0.00000 -0.00327 -0.00333 2.10475 A12 2.00361 0.00002 0.00000 -0.00686 -0.00690 1.99670 A13 1.75346 0.00112 0.00000 0.01425 0.01426 1.76772 A14 1.80734 -0.00006 0.00000 0.00288 0.00283 1.81017 A15 1.50435 -0.00070 0.00000 -0.00083 -0.00083 1.50352 A16 2.09884 -0.00031 0.00000 0.00163 0.00149 2.10034 A17 2.10741 0.00012 0.00000 -0.00288 -0.00289 2.10452 A18 2.00286 0.00003 0.00000 -0.00607 -0.00609 1.99677 A19 1.90235 0.00027 0.00000 0.00101 0.00093 1.90327 A20 2.08874 0.00025 0.00000 0.00021 0.00025 2.08899 A21 2.08995 0.00019 0.00000 0.00814 0.00811 2.09806 A22 1.60188 -0.00025 0.00000 -0.00612 -0.00608 1.59580 A23 1.58597 -0.00015 0.00000 0.00193 0.00194 1.58791 A24 2.01817 -0.00043 0.00000 -0.00762 -0.00762 2.01056 A25 2.06556 0.00108 0.00000 0.01220 0.01174 2.07730 A26 2.11926 -0.00060 0.00000 0.00009 -0.00010 2.11916 A27 2.06445 -0.00031 0.00000 0.00021 -0.00031 2.06414 A28 2.11831 -0.00057 0.00000 0.00055 0.00033 2.11864 A29 2.06582 0.00108 0.00000 0.01216 0.01168 2.07750 A30 2.06442 -0.00032 0.00000 0.00023 -0.00030 2.06412 D1 -0.89468 0.00013 0.00000 0.01277 0.01271 -0.88197 D2 -3.07354 0.00001 0.00000 0.00335 0.00328 -3.07025 D3 1.20998 0.00016 0.00000 0.01008 0.01006 1.22005 D4 1.23932 0.00038 0.00000 0.01150 0.01147 1.25080 D5 -0.93953 0.00026 0.00000 0.00208 0.00205 -0.93749 D6 -2.93920 0.00042 0.00000 0.00881 0.00883 -2.93037 D7 -3.02429 -0.00008 0.00000 0.00320 0.00317 -3.02113 D8 1.08004 -0.00020 0.00000 -0.00622 -0.00626 1.07377 D9 -0.91963 -0.00004 0.00000 0.00051 0.00052 -0.91911 D10 -0.00352 -0.00001 0.00000 -0.00258 -0.00259 -0.00612 D11 1.80347 -0.00001 0.00000 -0.00946 -0.00947 1.79401 D12 -1.79122 -0.00010 0.00000 -0.00956 -0.00956 -1.80078 D13 -1.80645 0.00001 0.00000 0.00133 0.00133 -1.80512 D14 0.00054 0.00000 0.00000 -0.00554 -0.00554 -0.00500 D15 2.68904 -0.00008 0.00000 -0.00565 -0.00564 2.68340 D16 1.78370 0.00010 0.00000 0.00743 0.00741 1.79112 D17 -2.69249 0.00010 0.00000 0.00055 0.00054 -2.69194 D18 -0.00399 0.00001 0.00000 0.00045 0.00045 -0.00354 D19 -1.81240 -0.00162 0.00000 -0.06569 -0.06582 -1.87821 D20 1.04752 -0.00097 0.00000 -0.01488 -0.01485 1.03267 D21 0.15288 -0.00107 0.00000 -0.04879 -0.04888 0.10400 D22 3.01279 -0.00041 0.00000 0.00203 0.00209 3.01488 D23 2.87309 -0.00153 0.00000 -0.07678 -0.07685 2.79624 D24 -0.55019 -0.00087 0.00000 -0.02596 -0.02588 -0.57606 D25 0.90140 -0.00014 0.00000 -0.00878 -0.00873 0.89267 D26 -1.23340 -0.00038 0.00000 -0.00666 -0.00664 -1.24005 D27 3.03080 0.00007 0.00000 0.00108 0.00110 3.03189 D28 3.08061 -0.00004 0.00000 0.00017 0.00023 3.08084 D29 0.94581 -0.00028 0.00000 0.00229 0.00231 0.94813 D30 -1.07317 0.00017 0.00000 0.01003 0.01005 -1.06312 D31 -1.20312 -0.00017 0.00000 -0.00616 -0.00614 -1.20926 D32 2.94527 -0.00041 0.00000 -0.00404 -0.00405 2.94122 D33 0.92628 0.00003 0.00000 0.00370 0.00369 0.92997 D34 -1.04889 0.00098 0.00000 0.01666 0.01661 -1.03229 D35 1.80813 0.00169 0.00000 0.06866 0.06877 1.87690 D36 -3.01341 0.00040 0.00000 0.00227 0.00219 -3.01122 D37 -0.15638 0.00111 0.00000 0.05427 0.05435 -0.10203 D38 0.55322 0.00085 0.00000 0.02365 0.02357 0.57679 D39 -2.87294 0.00156 0.00000 0.07566 0.07573 -2.79721 D40 -0.00231 0.00005 0.00000 0.00040 0.00039 -0.00192 D41 -2.85956 -0.00087 0.00000 -0.05344 -0.05327 -2.91283 D42 2.85777 0.00093 0.00000 0.05305 0.05287 2.91064 D43 0.00053 0.00000 0.00000 -0.00079 -0.00080 -0.00027 Item Value Threshold Converged? Maximum Force 0.006207 0.000450 NO RMS Force 0.000991 0.000300 NO Maximum Displacement 0.095062 0.001800 NO RMS Displacement 0.020110 0.001200 NO Predicted change in Energy=-4.336071D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.509735 -0.689758 -0.300737 2 6 0 0.407075 -1.411996 0.523839 3 6 0 0.406149 1.411044 0.527086 4 6 0 -1.508112 0.689916 -0.305050 5 1 0 -1.346728 -1.223571 -1.214474 6 1 0 -2.058448 -1.226012 0.450232 7 1 0 -1.339240 1.217198 -1.221510 8 1 0 -2.057868 1.233093 0.440143 9 6 0 1.309079 -0.695668 -0.222113 10 1 0 1.881489 -1.203378 -0.976316 11 6 0 1.309506 0.697203 -0.219801 12 1 0 1.882426 1.207034 -0.972155 13 1 0 0.341777 2.478327 0.426019 14 1 0 0.345616 -2.479238 0.420488 15 1 0 0.056906 1.033644 1.466485 16 1 0 0.059070 -1.037848 1.464998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.208102 0.000000 3 C 2.961296 2.823042 0.000000 4 C 1.379682 2.961931 2.208364 0.000000 5 H 1.070721 2.476502 3.612037 2.124743 0.000000 6 H 1.073596 2.473623 3.610293 2.131690 1.810469 7 H 2.124470 3.606733 2.478215 1.070721 2.440791 8 H 2.132301 3.616551 2.471964 1.073585 3.046092 9 C 2.819917 1.372291 2.411394 3.140588 2.883882 10 H 3.495799 2.113737 3.357387 3.940121 3.237053 11 C 3.142981 2.411659 1.372393 2.818917 3.425540 12 H 3.944031 3.357675 2.113939 3.494022 4.048950 13 H 3.740726 3.892100 1.073989 2.674876 4.387062 14 H 2.676702 1.073995 3.892213 3.742493 2.667177 15 H 2.923620 2.644306 1.070921 2.388675 3.775282 16 H 2.387495 1.070922 2.645224 2.928190 3.031556 6 7 8 9 10 6 H 0.000000 7 H 3.046516 0.000000 8 H 2.459126 1.810461 0.000000 9 C 3.474702 3.416350 3.936374 0.000000 10 H 4.190305 4.036385 4.843684 1.074357 0.000000 11 C 3.935837 2.879179 3.473027 1.392873 2.124072 12 H 4.844934 3.231317 4.185831 2.124045 2.410416 13 H 4.414045 2.670321 2.703535 3.380828 4.229918 14 H 2.711270 4.381614 4.422502 2.126574 2.436757 15 H 3.257844 3.034507 2.359116 2.722099 3.781619 16 H 2.355640 3.775954 3.269392 2.127429 3.051004 11 12 13 14 15 11 C 0.000000 12 H 1.074338 0.000000 13 H 2.127437 2.438171 0.000000 14 H 3.380655 4.229639 4.957569 0.000000 15 H 2.127383 3.051156 1.803005 3.676657 0.000000 16 H 2.722597 3.782042 3.677347 1.802974 2.071494 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 1.529542 0.688590 -0.228761 2 6 0 -0.426527 1.412291 0.496333 3 6 0 -0.428205 -1.410749 0.498752 4 6 0 1.526953 -0.691081 -0.233578 5 1 0 1.414220 1.222787 -1.149510 6 1 0 2.039356 1.224165 0.549607 7 1 0 1.404999 -1.217973 -1.157675 8 1 0 2.037175 -1.234936 0.538743 9 6 0 -1.289578 0.696952 -0.295257 10 1 0 -1.821991 1.205363 -1.077752 11 6 0 -1.291325 -0.695918 -0.293399 12 1 0 -1.825219 -1.205049 -1.074389 13 1 0 -0.359638 -2.478061 0.400801 14 1 0 -0.358913 2.479506 0.396611 15 1 0 -0.127427 -1.033904 1.454991 16 1 0 -0.127725 1.037590 1.454034 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4388512 3.6301836 2.3597249 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 227.5597060271 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) = -231.603134383 A.U. after 14 cycles Convg = 0.3714D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001366945 0.002327328 0.000127629 2 6 0.000355344 0.001709697 -0.000228745 3 6 0.000214493 -0.001774545 -0.000324253 4 6 0.001552601 -0.002324280 0.000196430 5 1 -0.000665239 -0.000051442 -0.000076398 6 1 -0.000476590 0.000564822 0.000065158 7 1 -0.000781759 0.000074488 -0.000103509 8 1 -0.000413704 -0.000622142 0.000135609 9 6 -0.000573588 -0.001481778 0.000967987 10 1 0.000039405 -0.000259691 0.000113928 11 6 -0.000842858 0.001525021 0.000820795 12 1 0.000013603 0.000281112 0.000090004 13 1 0.000180906 0.000098504 -0.000909841 14 1 -0.000040349 -0.000093271 -0.000949983 15 1 0.000016195 0.000084196 0.000036811 16 1 0.000054595 -0.000058018 0.000038377 ------------------------------------------------------------------- Cartesian Forces: Max 0.002327328 RMS 0.000827903 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003127100 RMS 0.000491650 Search for a saddle point. Step number 6 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.07763 0.00633 0.01663 0.02054 0.02113 Eigenvalues --- 0.02190 0.02290 0.03451 0.04516 0.04613 Eigenvalues --- 0.04736 0.05437 0.05614 0.06739 0.07639 Eigenvalues --- 0.07696 0.08064 0.08379 0.08689 0.09313 Eigenvalues --- 0.10166 0.10316 0.11172 0.15468 0.15489 Eigenvalues --- 0.19783 0.20189 0.20478 0.33160 0.33206 Eigenvalues --- 0.33243 0.33251 0.33267 0.33282 0.33489 Eigenvalues --- 0.33493 0.33614 0.33621 0.35535 0.36371 Eigenvalues --- 0.37999 0.50593 Eigenvectors required to have negative eigenvalues: R8 R1 D17 D15 R2 1 -0.56216 -0.55054 0.18991 -0.18817 0.17897 D38 D24 D39 D23 R9 1 0.16198 -0.15902 0.14407 -0.14326 0.14066 RFO step: Lambda0=1.502179075D-08 Lambda=-1.10941043D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00570801 RMS(Int)= 0.00001862 Iteration 2 RMS(Cart)= 0.00002174 RMS(Int)= 0.00000372 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000372 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.17271 -0.00038 0.00000 0.00209 0.00210 4.17480 R2 2.60722 -0.00313 0.00000 -0.00834 -0.00834 2.59888 R3 2.02337 -0.00001 0.00000 -0.00017 -0.00017 2.02320 R4 2.02880 0.00001 0.00000 -0.00016 -0.00016 2.02864 R5 2.59325 -0.00162 0.00000 -0.00371 -0.00371 2.58954 R6 2.02956 0.00019 0.00000 0.00043 0.00043 2.02998 R7 2.02375 0.00000 0.00000 -0.00011 -0.00011 2.02364 R8 4.17320 -0.00043 0.00000 0.00091 0.00092 4.17412 R9 2.59345 -0.00172 0.00000 -0.00406 -0.00406 2.58939 R10 2.02954 0.00017 0.00000 0.00039 0.00039 2.02994 R11 2.02375 0.00000 0.00000 -0.00009 -0.00009 2.02365 R12 2.02337 0.00000 0.00000 -0.00012 -0.00012 2.02324 R13 2.02878 -0.00001 0.00000 -0.00020 -0.00020 2.02858 R14 2.03024 0.00006 0.00000 0.00001 0.00001 2.03025 R15 2.63215 0.00047 0.00000 0.00091 0.00091 2.63306 R16 2.03020 0.00008 0.00000 0.00006 0.00006 2.03026 A1 1.90417 -0.00003 0.00000 0.00096 0.00095 1.90512 A2 1.59425 0.00031 0.00000 0.00319 0.00319 1.59744 A3 1.58988 0.00027 0.00000 0.00122 0.00123 1.59111 A4 2.08944 0.00006 0.00000 0.00242 0.00241 2.09185 A5 2.09703 -0.00040 0.00000 -0.00458 -0.00458 2.09245 A6 2.01055 0.00013 0.00000 -0.00014 -0.00014 2.01041 A7 1.76895 0.00059 0.00000 0.00402 0.00402 1.77297 A8 1.81256 -0.00033 0.00000 -0.00384 -0.00384 1.80873 A9 1.50256 -0.00025 0.00000 -0.00271 -0.00271 1.49985 A10 2.09904 -0.00037 0.00000 -0.00388 -0.00387 2.09516 A11 2.10475 0.00010 0.00000 0.00267 0.00267 2.10742 A12 1.99670 0.00028 0.00000 0.00250 0.00249 1.99920 A13 1.76772 0.00058 0.00000 0.00375 0.00374 1.77146 A14 1.81017 -0.00020 0.00000 -0.00224 -0.00223 1.80794 A15 1.50352 -0.00026 0.00000 -0.00261 -0.00261 1.50091 A16 2.10034 -0.00045 0.00000 -0.00455 -0.00455 2.09579 A17 2.10452 0.00012 0.00000 0.00271 0.00272 2.10724 A18 1.99677 0.00029 0.00000 0.00255 0.00254 1.99931 A19 1.90327 0.00004 0.00000 0.00112 0.00111 1.90438 A20 2.08899 0.00005 0.00000 0.00241 0.00240 2.09139 A21 2.09806 -0.00043 0.00000 -0.00483 -0.00483 2.09323 A22 1.59580 0.00031 0.00000 0.00357 0.00356 1.59936 A23 1.58791 0.00024 0.00000 0.00096 0.00097 1.58888 A24 2.01056 0.00014 0.00000 0.00002 0.00001 2.01057 A25 2.07730 0.00001 0.00000 -0.00146 -0.00145 2.07584 A26 2.11916 -0.00049 0.00000 0.00083 0.00082 2.11998 A27 2.06414 0.00044 0.00000 0.00017 0.00017 2.06431 A28 2.11864 -0.00045 0.00000 0.00096 0.00095 2.11959 A29 2.07750 -0.00003 0.00000 -0.00147 -0.00147 2.07604 A30 2.06412 0.00045 0.00000 0.00050 0.00051 2.06462 D1 -0.88197 -0.00019 0.00000 0.00404 0.00404 -0.87793 D2 -3.07025 0.00009 0.00000 0.00818 0.00819 -3.06207 D3 1.22005 -0.00012 0.00000 0.00639 0.00639 1.22644 D4 1.25080 -0.00001 0.00000 0.00825 0.00825 1.25905 D5 -0.93749 0.00028 0.00000 0.01240 0.01240 -0.92509 D6 -2.93037 0.00007 0.00000 0.01061 0.01061 -2.91976 D7 -3.02113 0.00014 0.00000 0.00826 0.00826 -3.01287 D8 1.07377 0.00042 0.00000 0.01241 0.01241 1.08618 D9 -0.91911 0.00021 0.00000 0.01062 0.01062 -0.90849 D10 -0.00612 0.00001 0.00000 0.00021 0.00021 -0.00590 D11 1.79401 0.00044 0.00000 0.00659 0.00659 1.80060 D12 -1.80078 -0.00011 0.00000 0.00060 0.00060 -1.80017 D13 -1.80512 -0.00039 0.00000 -0.00560 -0.00560 -1.81072 D14 -0.00500 0.00004 0.00000 0.00078 0.00078 -0.00422 D15 2.68340 -0.00051 0.00000 -0.00521 -0.00521 2.67820 D16 1.79112 0.00013 0.00000 0.00016 0.00015 1.79127 D17 -2.69194 0.00056 0.00000 0.00653 0.00653 -2.68541 D18 -0.00354 0.00001 0.00000 0.00054 0.00054 -0.00300 D19 -1.87821 -0.00005 0.00000 -0.00399 -0.00399 -1.88220 D20 1.03267 -0.00023 0.00000 -0.00631 -0.00631 1.02637 D21 0.10400 -0.00021 0.00000 -0.00772 -0.00772 0.09628 D22 3.01488 -0.00039 0.00000 -0.01003 -0.01004 3.00485 D23 2.79624 -0.00013 0.00000 -0.00380 -0.00380 2.79244 D24 -0.57606 -0.00031 0.00000 -0.00611 -0.00611 -0.58217 D25 0.89267 0.00020 0.00000 -0.00394 -0.00394 0.88872 D26 -1.24005 0.00001 0.00000 -0.00835 -0.00835 -1.24840 D27 3.03189 -0.00015 0.00000 -0.00851 -0.00852 3.02338 D28 3.08084 -0.00013 0.00000 -0.00828 -0.00829 3.07255 D29 0.94813 -0.00032 0.00000 -0.01269 -0.01269 0.93543 D30 -1.06312 -0.00048 0.00000 -0.01285 -0.01286 -1.07598 D31 -1.20926 0.00011 0.00000 -0.00636 -0.00636 -1.21561 D32 2.94122 -0.00009 0.00000 -0.01076 -0.01076 2.93045 D33 0.92997 -0.00025 0.00000 -0.01093 -0.01093 0.91904 D34 -1.03229 0.00019 0.00000 0.00395 0.00395 -1.02834 D35 1.87690 0.00007 0.00000 0.00398 0.00398 1.88088 D36 -3.01122 0.00023 0.00000 0.00618 0.00618 -3.00504 D37 -0.10203 0.00011 0.00000 0.00621 0.00621 -0.09583 D38 0.57679 0.00026 0.00000 0.00371 0.00371 0.58050 D39 -2.79721 0.00014 0.00000 0.00374 0.00374 -2.79347 D40 -0.00192 0.00004 0.00000 0.00168 0.00168 -0.00024 D41 -2.91283 0.00022 0.00000 0.00191 0.00191 -2.91092 D42 2.91064 -0.00019 0.00000 -0.00082 -0.00083 2.90982 D43 -0.00027 -0.00001 0.00000 -0.00060 -0.00060 -0.00087 Item Value Threshold Converged? Maximum Force 0.003127 0.000450 NO RMS Force 0.000492 0.000300 NO Maximum Displacement 0.022654 0.001800 NO RMS Displacement 0.005706 0.001200 NO Predicted change in Energy=-5.564396D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.510064 -0.687509 -0.299899 2 6 0 0.408352 -1.412253 0.521707 3 6 0 0.407080 1.411196 0.524539 4 6 0 -1.508396 0.687751 -0.304070 5 1 0 -1.354087 -1.223427 -1.213524 6 1 0 -2.058960 -1.219504 0.453838 7 1 0 -1.347222 1.217320 -1.220521 8 1 0 -2.057981 1.226343 0.444414 9 6 0 1.312589 -0.695891 -0.217871 10 1 0 1.887873 -1.203874 -0.969707 11 6 0 1.312129 0.697461 -0.216432 12 1 0 1.887632 1.207677 -0.966594 13 1 0 0.342901 2.477799 0.414374 14 1 0 0.345535 -2.478644 0.408500 15 1 0 0.054698 1.038967 1.464771 16 1 0 0.056882 -1.043420 1.463610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.209210 0.000000 3 C 2.959680 2.823451 0.000000 4 C 1.375268 2.960717 2.208849 0.000000 5 H 1.070629 2.480499 3.614390 2.122150 0.000000 6 H 1.073510 2.475760 3.606513 2.124892 1.810236 7 H 2.121895 3.609994 2.482015 1.070655 2.440767 8 H 2.125334 3.612611 2.473281 1.073477 3.040657 9 C 2.823857 1.370327 2.410589 3.143223 2.894958 10 H 3.501607 2.111095 3.356205 3.944104 3.251175 11 C 3.144818 2.410924 1.370244 2.821902 3.434052 12 H 3.947221 3.356686 2.111145 3.498895 4.059555 13 H 3.736689 3.892083 1.074196 2.673524 4.385077 14 H 2.674554 1.074222 3.892057 3.737763 2.663691 15 H 2.922886 2.650079 1.070871 2.386507 3.778408 16 H 2.385782 1.070863 2.651346 2.927754 3.031547 6 7 8 9 10 6 H 0.000000 7 H 3.041079 0.000000 8 H 2.445865 1.810323 0.000000 9 C 3.477457 3.426409 3.936286 0.000000 10 H 4.195738 4.048571 4.845148 1.074363 0.000000 11 C 3.935512 2.889739 3.474777 1.393353 2.124612 12 H 4.846073 3.244819 4.190364 2.124813 2.411552 13 H 4.409143 2.667996 2.707634 3.378216 4.225794 14 H 2.714606 4.379416 4.416459 2.122673 2.429671 15 H 3.254263 3.034466 2.353646 2.724575 3.783854 16 H 2.351049 3.779816 3.265460 2.127194 3.049476 11 12 13 14 15 11 C 0.000000 12 H 1.074368 0.000000 13 H 2.122952 2.430325 0.000000 14 H 3.378237 4.225862 4.956448 0.000000 15 H 2.127017 3.049532 1.804615 3.684275 0.000000 16 H 2.725592 3.784835 3.685335 1.804562 2.082389 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 1.530362 0.687150 -0.228154 2 6 0 -0.427719 1.412397 0.493334 3 6 0 -0.427468 -1.411052 0.495829 4 6 0 1.528486 -0.688109 -0.232599 5 1 0 1.421966 1.223231 -1.148541 6 1 0 2.039744 1.218877 0.553013 7 1 0 1.414717 -1.217513 -1.156228 8 1 0 2.038497 -1.226967 0.543207 9 6 0 -1.292756 0.696414 -0.292080 10 1 0 -1.828268 1.204672 -1.072565 11 6 0 -1.292801 -0.696938 -0.290815 12 1 0 -1.828933 -1.206879 -1.069783 13 1 0 -0.358012 -2.477662 0.388977 14 1 0 -0.358808 2.478783 0.383673 15 1 0 -0.124024 -1.039052 1.453065 16 1 0 -0.125501 1.043337 1.452086 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4479538 3.6261111 2.3568465 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 227.6186128539 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) = -231.603198699 A.U. after 11 cycles Convg = 0.4366D-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 0.000339233 -0.000730646 -0.000178333 2 6 0.000124619 0.000226867 0.000403974 3 6 -0.000006075 -0.000202261 0.000362403 4 6 0.000470737 0.000718506 -0.000152564 5 1 -0.000193228 -0.000186137 -0.000069373 6 1 -0.000136703 0.000020744 0.000156369 7 1 -0.000295888 0.000210202 -0.000059680 8 1 -0.000114067 -0.000051534 0.000199311 9 6 -0.000042809 -0.000928985 0.000047789 10 1 0.000025985 -0.000100710 -0.000041294 11 6 0.000029270 0.000888393 0.000133245 12 1 -0.000000159 0.000081355 -0.000054266 13 1 -0.000009752 0.000032567 -0.000342341 14 1 -0.000075051 -0.000015000 -0.000338837 15 1 -0.000062871 0.000019501 -0.000033798 16 1 -0.000053241 0.000017138 -0.000032604 ------------------------------------------------------------------- Cartesian Forces: Max 0.000928985 RMS 0.000292302 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000900945 RMS 0.000151464 Search for a saddle point. Step number 7 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.07810 0.00617 0.00857 0.02058 0.02134 Eigenvalues --- 0.02286 0.02295 0.03461 0.04506 0.04512 Eigenvalues --- 0.04741 0.05435 0.05719 0.06749 0.07622 Eigenvalues --- 0.07667 0.08049 0.08395 0.08713 0.09320 Eigenvalues --- 0.10173 0.10329 0.11174 0.15464 0.15487 Eigenvalues --- 0.19803 0.20203 0.20250 0.33159 0.33206 Eigenvalues --- 0.33243 0.33256 0.33272 0.33282 0.33489 Eigenvalues --- 0.33490 0.33614 0.33634 0.35973 0.36381 Eigenvalues --- 0.38103 0.50632 Eigenvectors required to have negative eigenvalues: R8 R1 D17 D15 R2 1 -0.56118 -0.54965 0.19118 -0.18956 0.17249 D38 D24 D39 D23 R5 1 0.16400 -0.16239 0.14867 -0.14796 0.13903 RFO step: Lambda0=1.595405228D-07 Lambda=-3.35565271D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00611868 RMS(Int)= 0.00002495 Iteration 2 RMS(Cart)= 0.00002627 RMS(Int)= 0.00000390 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000390 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.17480 -0.00003 0.00000 0.00241 0.00242 4.17722 R2 2.59888 0.00080 0.00000 0.00457 0.00457 2.60345 R3 2.02320 0.00012 0.00000 0.00063 0.00063 2.02383 R4 2.02864 0.00017 0.00000 0.00089 0.00089 2.02953 R5 2.58954 -0.00010 0.00000 -0.00036 -0.00036 2.58918 R6 2.02998 0.00005 0.00000 0.00022 0.00022 2.03021 R7 2.02364 -0.00001 0.00000 -0.00014 -0.00014 2.02350 R8 4.17412 -0.00005 0.00000 0.00231 0.00231 4.17643 R9 2.58939 -0.00004 0.00000 0.00017 0.00017 2.58955 R10 2.02994 0.00007 0.00000 0.00030 0.00030 2.03024 R11 2.02365 -0.00002 0.00000 -0.00021 -0.00021 2.02345 R12 2.02324 0.00011 0.00000 0.00055 0.00055 2.02379 R13 2.02858 0.00017 0.00000 0.00090 0.00090 2.02948 R14 2.03025 0.00009 0.00000 0.00044 0.00044 2.03070 R15 2.63306 0.00090 0.00000 0.00289 0.00288 2.63594 R16 2.03026 0.00008 0.00000 0.00036 0.00036 2.03062 A1 1.90512 -0.00005 0.00000 0.00074 0.00074 1.90586 A2 1.59744 0.00010 0.00000 0.00304 0.00303 1.60047 A3 1.59111 0.00002 0.00000 -0.00223 -0.00224 1.58887 A4 2.09185 0.00008 0.00000 0.00459 0.00458 2.09644 A5 2.09245 -0.00008 0.00000 -0.00411 -0.00411 2.08833 A6 2.01041 -0.00002 0.00000 -0.00127 -0.00127 2.00914 A7 1.77297 0.00014 0.00000 0.00106 0.00105 1.77402 A8 1.80873 -0.00018 0.00000 -0.00458 -0.00458 1.80414 A9 1.49985 -0.00007 0.00000 -0.00227 -0.00227 1.49758 A10 2.09516 -0.00007 0.00000 -0.00306 -0.00307 2.09209 A11 2.10742 0.00003 0.00000 0.00337 0.00336 2.11078 A12 1.99920 0.00009 0.00000 0.00244 0.00243 2.00163 A13 1.77146 0.00013 0.00000 0.00172 0.00171 1.77317 A14 1.80794 -0.00013 0.00000 -0.00355 -0.00355 1.80438 A15 1.50091 -0.00007 0.00000 -0.00250 -0.00250 1.49841 A16 2.09579 -0.00008 0.00000 -0.00367 -0.00367 2.09211 A17 2.10724 0.00002 0.00000 0.00353 0.00353 2.11077 A18 1.99931 0.00009 0.00000 0.00226 0.00225 2.00156 A19 1.90438 -0.00004 0.00000 0.00122 0.00121 1.90559 A20 2.09139 0.00007 0.00000 0.00486 0.00485 2.09624 A21 2.09323 -0.00009 0.00000 -0.00464 -0.00464 2.08859 A22 1.59936 0.00012 0.00000 0.00316 0.00314 1.60250 A23 1.58888 0.00001 0.00000 -0.00174 -0.00174 1.58714 A24 2.01057 -0.00003 0.00000 -0.00151 -0.00151 2.00906 A25 2.07584 -0.00001 0.00000 -0.00191 -0.00191 2.07394 A26 2.11998 -0.00011 0.00000 0.00217 0.00216 2.12214 A27 2.06431 0.00011 0.00000 -0.00078 -0.00078 2.06353 A28 2.11959 -0.00008 0.00000 0.00282 0.00281 2.12240 A29 2.07604 -0.00002 0.00000 -0.00216 -0.00216 2.07388 A30 2.06462 0.00009 0.00000 -0.00136 -0.00136 2.06327 D1 -0.87793 -0.00007 0.00000 0.00161 0.00161 -0.87632 D2 -3.06207 0.00003 0.00000 0.00648 0.00648 -3.05558 D3 1.22644 -0.00005 0.00000 0.00465 0.00464 1.23108 D4 1.25905 0.00005 0.00000 0.00810 0.00810 1.26715 D5 -0.92509 0.00014 0.00000 0.01297 0.01297 -0.91211 D6 -2.91976 0.00007 0.00000 0.01113 0.01113 -2.90863 D7 -3.01287 0.00002 0.00000 0.00685 0.00685 -3.00602 D8 1.08618 0.00012 0.00000 0.01172 0.01172 1.09790 D9 -0.90849 0.00005 0.00000 0.00988 0.00988 -0.89862 D10 -0.00590 0.00000 0.00000 0.00281 0.00281 -0.00310 D11 1.80060 0.00016 0.00000 0.00999 0.00999 1.81059 D12 -1.80017 0.00005 0.00000 0.00643 0.00643 -1.79374 D13 -1.81072 -0.00013 0.00000 -0.00378 -0.00378 -1.81450 D14 -0.00422 0.00003 0.00000 0.00340 0.00340 -0.00082 D15 2.67820 -0.00008 0.00000 -0.00016 -0.00016 2.67804 D16 1.79127 -0.00005 0.00000 -0.00150 -0.00150 1.78977 D17 -2.68541 0.00011 0.00000 0.00568 0.00568 -2.67973 D18 -0.00300 0.00000 0.00000 0.00212 0.00212 -0.00088 D19 -1.88220 0.00004 0.00000 -0.00066 -0.00067 -1.88287 D20 1.02637 0.00002 0.00000 -0.00337 -0.00338 1.02299 D21 0.09628 -0.00011 0.00000 -0.00707 -0.00707 0.08921 D22 3.00485 -0.00014 0.00000 -0.00978 -0.00978 2.99507 D23 2.79244 0.00003 0.00000 0.00062 0.00063 2.79307 D24 -0.58217 0.00000 0.00000 -0.00209 -0.00209 -0.58426 D25 0.88872 0.00004 0.00000 -0.00711 -0.00711 0.88161 D26 -1.24840 -0.00008 0.00000 -0.01406 -0.01406 -1.26246 D27 3.02338 -0.00006 0.00000 -0.01259 -0.01258 3.01079 D28 3.07255 -0.00005 0.00000 -0.01192 -0.01192 3.06063 D29 0.93543 -0.00017 0.00000 -0.01887 -0.01887 0.91656 D30 -1.07598 -0.00015 0.00000 -0.01740 -0.01740 -1.09338 D31 -1.21561 0.00002 0.00000 -0.01030 -0.01029 -1.22590 D32 2.93045 -0.00010 0.00000 -0.01725 -0.01725 2.91321 D33 0.91904 -0.00007 0.00000 -0.01577 -0.01577 0.90327 D34 -1.02834 0.00001 0.00000 0.00455 0.00455 -1.02378 D35 1.88088 -0.00004 0.00000 0.00086 0.00086 1.88174 D36 -3.00504 0.00011 0.00000 0.00948 0.00948 -2.99557 D37 -0.09583 0.00007 0.00000 0.00578 0.00578 -0.09004 D38 0.58050 0.00001 0.00000 0.00343 0.00343 0.58393 D39 -2.79347 -0.00004 0.00000 -0.00027 -0.00027 -2.79373 D40 -0.00024 -0.00001 0.00000 -0.00008 -0.00008 -0.00032 D41 -2.91092 0.00005 0.00000 0.00369 0.00370 -2.90723 D42 2.90982 -0.00005 0.00000 -0.00293 -0.00293 2.90689 D43 -0.00087 0.00000 0.00000 0.00085 0.00085 -0.00001 Item Value Threshold Converged? Maximum Force 0.000901 0.000450 NO RMS Force 0.000151 0.000300 YES Maximum Displacement 0.024621 0.001800 NO RMS Displacement 0.006114 0.001200 NO Predicted change in Energy=-1.675263D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.509264 -0.688791 -0.301326 2 6 0 0.409317 -1.415609 0.521501 3 6 0 0.408319 1.415124 0.523128 4 6 0 -1.508416 0.688893 -0.303386 5 1 0 -1.358372 -1.227623 -1.214483 6 1 0 -2.056930 -1.218667 0.455462 7 1 0 -1.356103 1.224618 -1.218111 8 1 0 -2.055998 1.221926 0.451206 9 6 0 1.315324 -0.697136 -0.213493 10 1 0 1.891924 -1.204787 -0.964882 11 6 0 1.314941 0.697742 -0.212542 12 1 0 1.891331 1.206470 -0.963307 13 1 0 0.343868 2.480608 0.401345 14 1 0 0.344892 -2.480895 0.398115 15 1 0 0.051371 1.050282 1.464409 16 1 0 0.052756 -1.052163 1.463499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.210489 0.000000 3 C 2.963665 2.830734 0.000000 4 C 1.377687 2.964299 2.210070 0.000000 5 H 1.070963 2.484693 3.622789 2.127357 0.000000 6 H 1.073981 2.474979 3.608170 2.124972 1.810188 7 H 2.127226 3.621292 2.486239 1.070945 2.452245 8 H 2.125103 3.610998 2.472925 1.073954 3.043270 9 C 2.825966 1.370135 2.413900 3.146850 2.903798 10 H 3.503518 2.109953 3.358451 3.947900 3.259945 11 C 3.147458 2.413551 1.370332 2.824832 3.443475 12 H 3.948960 3.358024 2.110060 3.501666 4.067981 13 H 3.738040 3.898619 1.074356 2.671675 4.388565 14 H 2.671843 1.074341 3.898540 3.738236 2.659374 15 H 2.928784 2.664173 1.070762 2.385086 3.788494 16 H 2.384649 1.070788 2.664250 2.930941 3.032104 6 7 8 9 10 6 H 0.000000 7 H 3.043296 0.000000 8 H 2.440597 1.810105 0.000000 9 C 3.477297 3.440773 3.935789 0.000000 10 H 4.196548 4.063965 4.845650 1.074598 0.000000 11 C 3.935527 2.902282 3.475423 1.394879 2.125686 12 H 4.845923 3.257466 4.193149 2.125493 2.411258 13 H 4.410374 2.662714 2.710374 3.379321 4.224357 14 H 2.713901 4.385932 4.413386 2.120754 2.424771 15 H 3.257459 3.034351 2.344578 2.732471 3.791361 16 H 2.344065 3.789412 3.262371 2.128949 3.050060 11 12 13 14 15 11 C 0.000000 12 H 1.074560 0.000000 13 H 2.120955 2.424942 0.000000 14 H 3.378998 4.223932 4.961504 0.000000 15 H 2.129097 3.050189 1.805961 3.700317 0.000000 16 H 2.732104 3.790933 3.700459 1.806007 2.102446 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 1.530316 0.689411 -0.228977 2 6 0 -0.429042 1.415381 0.492234 3 6 0 -0.427115 -1.415352 0.493344 4 6 0 1.530071 -0.688274 -0.231353 5 1 0 1.427333 1.228389 -1.148683 6 1 0 2.037345 1.219312 0.555600 7 1 0 1.426137 -1.223852 -1.152915 8 1 0 2.037513 -1.221281 0.550813 9 6 0 -1.294994 0.696753 -0.289412 10 1 0 -1.831572 1.204368 -1.069908 11 6 0 -1.294161 -0.698125 -0.288721 12 1 0 -1.830198 -1.206889 -1.068787 13 1 0 -0.355983 -2.480787 0.374896 14 1 0 -0.358617 2.480716 0.372609 15 1 0 -0.120160 -1.050591 1.452124 16 1 0 -0.122249 1.051853 1.451564 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4366879 3.6230103 2.3500452 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 227.4270707729 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) = -231.603196478 A.U. after 11 cycles Convg = 0.1704D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000102038 0.001560303 0.000029162 2 6 -0.000101985 0.000303318 -0.000146970 3 6 0.000039761 -0.000419444 -0.000314412 4 6 -0.000109379 -0.001573580 0.000116661 5 1 0.000050732 0.000336738 -0.000010402 6 1 0.000084078 0.000079986 -0.000100545 7 1 0.000096628 -0.000301309 -0.000006786 8 1 0.000035323 -0.000101620 -0.000098248 9 6 -0.000110209 0.000328842 0.000042883 10 1 -0.000012971 0.000112134 0.000015615 11 6 -0.000152797 -0.000230746 0.000078675 12 1 0.000009131 -0.000066967 0.000012840 13 1 0.000003896 -0.000019275 0.000164459 14 1 0.000002040 0.000004529 0.000189413 15 1 0.000125688 -0.000168922 0.000020859 16 1 0.000142104 0.000156014 0.000006795 ------------------------------------------------------------------- Cartesian Forces: Max 0.001573580 RMS 0.000353089 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002043276 RMS 0.000255932 Search for a saddle point. Step number 8 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07885 0.00532 0.01267 0.02054 0.02094 Eigenvalues --- 0.02150 0.02292 0.03473 0.04450 0.04498 Eigenvalues --- 0.04772 0.05444 0.05718 0.06749 0.07610 Eigenvalues --- 0.07656 0.08045 0.08409 0.08720 0.09318 Eigenvalues --- 0.10245 0.10328 0.11195 0.15450 0.15477 Eigenvalues --- 0.19818 0.20151 0.20220 0.33158 0.33206 Eigenvalues --- 0.33243 0.33257 0.33281 0.33286 0.33489 Eigenvalues --- 0.33492 0.33614 0.33639 0.36183 0.36411 Eigenvalues --- 0.38020 0.51082 Eigenvectors required to have negative eigenvalues: R8 R1 D15 D17 R2 1 -0.56108 -0.55098 -0.18599 0.18464 0.18173 D38 D24 D39 D23 R9 1 0.16177 -0.16001 0.15001 -0.14944 0.14265 RFO step: Lambda0=5.207854791D-07 Lambda=-2.43106150D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00309765 RMS(Int)= 0.00000506 Iteration 2 RMS(Cart)= 0.00000586 RMS(Int)= 0.00000072 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.17722 -0.00003 0.00000 -0.00179 -0.00179 4.17543 R2 2.60345 -0.00204 0.00000 -0.00412 -0.00412 2.59933 R3 2.02383 -0.00015 0.00000 -0.00039 -0.00039 2.02344 R4 2.02953 -0.00015 0.00000 -0.00044 -0.00044 2.02909 R5 2.58918 -0.00028 0.00000 -0.00025 -0.00025 2.58893 R6 2.03021 -0.00003 0.00000 -0.00009 -0.00009 2.03012 R7 2.02350 0.00001 0.00000 0.00007 0.00007 2.02357 R8 4.17643 -0.00003 0.00000 -0.00118 -0.00118 4.17524 R9 2.58955 -0.00047 0.00000 -0.00060 -0.00060 2.58896 R10 2.03024 -0.00004 0.00000 -0.00012 -0.00012 2.03011 R11 2.02345 0.00003 0.00000 0.00012 0.00012 2.02356 R12 2.02379 -0.00013 0.00000 -0.00034 -0.00034 2.02346 R13 2.02948 -0.00014 0.00000 -0.00042 -0.00042 2.02906 R14 2.03070 -0.00007 0.00000 -0.00022 -0.00022 2.03048 R15 2.63594 -0.00084 0.00000 -0.00147 -0.00147 2.63447 R16 2.03062 -0.00004 0.00000 -0.00014 -0.00014 2.03048 A1 1.90586 -0.00001 0.00000 -0.00072 -0.00073 1.90513 A2 1.60047 0.00007 0.00000 0.00012 0.00012 1.60059 A3 1.58887 -0.00001 0.00000 0.00058 0.00058 1.58945 A4 2.09644 -0.00004 0.00000 -0.00179 -0.00179 2.09464 A5 2.08833 -0.00008 0.00000 0.00097 0.00097 2.08930 A6 2.00914 0.00010 0.00000 0.00094 0.00094 2.01008 A7 1.77402 0.00007 0.00000 -0.00021 -0.00021 1.77381 A8 1.80414 0.00001 0.00000 0.00124 0.00125 1.80539 A9 1.49758 0.00004 0.00000 0.00136 0.00136 1.49893 A10 2.09209 -0.00004 0.00000 0.00114 0.00114 2.09323 A11 2.11078 -0.00001 0.00000 -0.00171 -0.00171 2.10907 A12 2.00163 0.00001 0.00000 -0.00053 -0.00053 2.00110 A13 1.77317 0.00013 0.00000 -0.00006 -0.00006 1.77312 A14 1.80438 -0.00002 0.00000 0.00092 0.00092 1.80531 A15 1.49841 0.00000 0.00000 0.00119 0.00119 1.49959 A16 2.09211 -0.00006 0.00000 0.00107 0.00107 2.09318 A17 2.11077 -0.00001 0.00000 -0.00160 -0.00160 2.10917 A18 2.00156 0.00002 0.00000 -0.00043 -0.00043 2.00113 A19 1.90559 0.00002 0.00000 -0.00075 -0.00075 1.90484 A20 2.09624 -0.00001 0.00000 -0.00174 -0.00174 2.09450 A21 2.08859 -0.00011 0.00000 0.00099 0.00099 2.08958 A22 1.60250 0.00000 0.00000 -0.00059 -0.00059 1.60191 A23 1.58714 0.00004 0.00000 0.00099 0.00099 1.58813 A24 2.00906 0.00011 0.00000 0.00102 0.00102 2.01008 A25 2.07394 0.00016 0.00000 0.00161 0.00161 2.07554 A26 2.12214 -0.00015 0.00000 -0.00195 -0.00196 2.12019 A27 2.06353 -0.00001 0.00000 0.00077 0.00077 2.06429 A28 2.12240 -0.00022 0.00000 -0.00213 -0.00213 2.12028 A29 2.07388 0.00017 0.00000 0.00160 0.00160 2.07548 A30 2.06327 0.00005 0.00000 0.00103 0.00103 2.06429 D1 -0.87632 -0.00016 0.00000 -0.00352 -0.00352 -0.87984 D2 -3.05558 -0.00014 0.00000 -0.00521 -0.00521 -3.06079 D3 1.23108 -0.00016 0.00000 -0.00501 -0.00501 1.22607 D4 1.26715 -0.00017 0.00000 -0.00561 -0.00561 1.26154 D5 -0.91211 -0.00015 0.00000 -0.00730 -0.00730 -0.91941 D6 -2.90863 -0.00017 0.00000 -0.00710 -0.00710 -2.91573 D7 -3.00602 -0.00006 0.00000 -0.00464 -0.00464 -3.01065 D8 1.09790 -0.00004 0.00000 -0.00633 -0.00633 1.09158 D9 -0.89862 -0.00007 0.00000 -0.00613 -0.00613 -0.90475 D10 -0.00310 0.00005 0.00000 0.00076 0.00076 -0.00233 D11 1.81059 0.00005 0.00000 -0.00136 -0.00136 1.80923 D12 -1.79374 0.00004 0.00000 -0.00046 -0.00046 -1.79420 D13 -1.81450 -0.00002 0.00000 0.00201 0.00200 -1.81250 D14 -0.00082 -0.00001 0.00000 -0.00012 -0.00012 -0.00094 D15 2.67804 -0.00003 0.00000 0.00079 0.00079 2.67882 D16 1.78977 -0.00001 0.00000 0.00148 0.00148 1.79124 D17 -2.67973 0.00000 0.00000 -0.00065 -0.00065 -2.68038 D18 -0.00088 -0.00002 0.00000 0.00026 0.00026 -0.00062 D19 -1.88287 0.00003 0.00000 0.00020 0.00019 -1.88268 D20 1.02299 0.00003 0.00000 0.00238 0.00237 1.02536 D21 0.08921 0.00007 0.00000 0.00213 0.00213 0.09133 D22 2.99507 0.00006 0.00000 0.00431 0.00431 2.99937 D23 2.79307 -0.00005 0.00000 -0.00090 -0.00090 2.79217 D24 -0.58426 -0.00005 0.00000 0.00128 0.00128 -0.58298 D25 0.88161 0.00016 0.00000 0.00235 0.00235 0.88396 D26 -1.26246 0.00017 0.00000 0.00470 0.00470 -1.25776 D27 3.01079 0.00006 0.00000 0.00366 0.00366 3.01445 D28 3.06063 0.00014 0.00000 0.00390 0.00390 3.06453 D29 0.91656 0.00014 0.00000 0.00625 0.00625 0.92281 D30 -1.09338 0.00004 0.00000 0.00521 0.00521 -1.08817 D31 -1.22590 0.00016 0.00000 0.00375 0.00375 -1.22216 D32 2.91321 0.00017 0.00000 0.00610 0.00610 2.91931 D33 0.90327 0.00006 0.00000 0.00506 0.00506 0.90834 D34 -1.02378 -0.00002 0.00000 -0.00232 -0.00232 -1.02610 D35 1.88174 -0.00002 0.00000 0.00029 0.00030 1.88203 D36 -2.99557 -0.00006 0.00000 -0.00393 -0.00393 -2.99949 D37 -0.09004 -0.00006 0.00000 -0.00131 -0.00131 -0.09136 D38 0.58393 0.00005 0.00000 -0.00131 -0.00131 0.58262 D39 -2.79373 0.00006 0.00000 0.00131 0.00131 -2.79243 D40 -0.00032 0.00000 0.00000 0.00024 0.00024 -0.00009 D41 -2.90723 -0.00002 0.00000 -0.00244 -0.00244 -2.90967 D42 2.90689 0.00002 0.00000 0.00252 0.00251 2.90941 D43 -0.00001 0.00000 0.00000 -0.00016 -0.00016 -0.00017 Item Value Threshold Converged? Maximum Force 0.002043 0.000450 NO RMS Force 0.000256 0.000300 YES Maximum Displacement 0.012998 0.001800 NO RMS Displacement 0.003099 0.001200 NO Predicted change in Energy=-1.190302D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.509203 -0.687760 -0.301756 2 6 0 0.408574 -1.412684 0.522070 3 6 0 0.407962 1.412267 0.523387 4 6 0 -1.508616 0.687744 -0.303315 5 1 0 -1.356275 -1.224471 -1.215581 6 1 0 -2.057441 -1.218802 0.453469 7 1 0 -1.354361 1.222121 -1.218294 8 1 0 -2.056773 1.221213 0.450234 9 6 0 1.314288 -0.696754 -0.215511 10 1 0 1.890901 -1.205248 -0.966154 11 6 0 1.313998 0.697346 -0.214808 12 1 0 1.890531 1.206838 -0.964839 13 1 0 0.343239 2.478206 0.406406 14 1 0 0.344094 -2.478527 0.404036 15 1 0 0.053584 1.043788 1.464293 16 1 0 0.054457 -1.045285 1.463498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.209541 0.000000 3 C 2.960827 2.824951 0.000000 4 C 1.375505 2.961195 2.209443 0.000000 5 H 1.070758 2.483858 3.617862 2.124147 0.000000 6 H 1.073748 2.474576 3.606331 2.123405 1.810358 7 H 2.124068 3.616491 2.485033 1.070766 2.446594 8 H 2.123558 3.608394 2.473211 1.073733 3.040889 9 C 2.824823 1.370000 2.411507 3.145367 2.900092 10 H 3.502845 2.110719 3.356967 3.947086 3.256798 11 C 3.145878 2.411433 1.370016 2.824018 3.438791 12 H 3.948085 3.356931 2.110694 3.501610 4.063973 13 H 3.735823 3.893157 1.074290 2.671858 4.385088 14 H 2.672021 1.074296 3.893148 3.736061 2.662156 15 H 2.925661 2.654817 1.070824 2.385723 3.783441 16 H 2.385158 1.070825 2.654871 2.927152 3.033107 6 7 8 9 10 6 H 0.000000 7 H 3.040924 0.000000 8 H 2.440017 1.810351 0.000000 9 C 3.476870 3.436473 3.935209 0.000000 10 H 4.195821 4.060470 4.845410 1.074483 0.000000 11 C 3.935076 2.898709 3.475459 1.394100 2.125371 12 H 4.845803 3.254811 4.193310 2.125372 2.412086 13 H 4.408327 2.664440 2.709614 3.377882 4.224572 14 H 2.712328 4.383093 4.410711 2.121280 2.427194 15 H 3.255381 3.034861 2.348063 2.727747 3.786947 16 H 2.347420 3.783901 3.258989 2.127844 3.049807 11 12 13 14 15 11 C 0.000000 12 H 1.074485 0.000000 13 H 2.121260 2.427098 0.000000 14 H 3.377847 4.224594 4.956733 0.000000 15 H 2.127920 3.049859 1.805707 3.689884 0.000000 16 H 2.727621 3.786825 3.689963 1.805694 2.089074 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 1.530140 0.687689 -0.229511 2 6 0 -0.427930 1.412660 0.493298 3 6 0 -0.427615 -1.412290 0.494216 4 6 0 1.529524 -0.687815 -0.231307 5 1 0 1.425116 1.224547 -1.149986 6 1 0 2.038292 1.218571 0.553356 7 1 0 1.423149 -1.222044 -1.153166 8 1 0 2.037597 -1.221443 0.549721 9 6 0 -1.294007 0.696919 -0.290619 10 1 0 -1.830650 1.205575 -1.070232 11 6 0 -1.293866 -0.697181 -0.290113 12 1 0 -1.830544 -1.206511 -1.069265 13 1 0 -0.356965 -2.478218 0.380608 14 1 0 -0.357297 2.478515 0.378948 15 1 0 -0.122755 -1.043982 1.452378 16 1 0 -0.123417 1.045092 1.451855 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4466165 3.6237516 2.3543767 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 227.5623790890 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) = -231.603207831 A.U. after 10 cycles Convg = 0.7216D-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 0.000005831 -0.000371280 -0.000003576 2 6 -0.000034167 -0.000076160 0.000047147 3 6 -0.000028250 0.000068957 -0.000027008 4 6 0.000034240 0.000372386 0.000047130 5 1 -0.000010729 0.000021879 -0.000041913 6 1 0.000021069 -0.000077875 -0.000002839 7 1 0.000006118 -0.000003987 -0.000025911 8 1 -0.000010632 0.000057239 -0.000004357 9 6 0.000057837 -0.000207306 0.000024007 10 1 -0.000053302 -0.000004757 -0.000025755 11 6 0.000088359 0.000215590 0.000039376 12 1 -0.000055368 0.000004590 -0.000026795 13 1 -0.000020594 0.000014987 0.000041551 14 1 -0.000024884 -0.000008586 0.000038530 15 1 0.000006004 -0.000023693 -0.000043585 16 1 0.000018469 0.000018017 -0.000036001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000372386 RMS 0.000094374 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000422395 RMS 0.000058198 Search for a saddle point. Step number 9 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07897 0.00473 0.00764 0.02051 0.02121 Eigenvalues --- 0.02213 0.02293 0.03468 0.04432 0.04503 Eigenvalues --- 0.04781 0.05442 0.05640 0.06752 0.07613 Eigenvalues --- 0.07656 0.08054 0.08405 0.08711 0.09316 Eigenvalues --- 0.10267 0.10330 0.11236 0.15483 0.15507 Eigenvalues --- 0.19809 0.20204 0.20333 0.33164 0.33206 Eigenvalues --- 0.33243 0.33258 0.33282 0.33298 0.33489 Eigenvalues --- 0.33493 0.33614 0.33645 0.36380 0.36908 Eigenvalues --- 0.38900 0.52009 Eigenvectors required to have negative eigenvalues: R8 R1 D15 D17 R2 1 -0.56023 -0.55100 -0.18479 0.18399 0.18127 D38 D24 D39 D23 R9 1 0.15959 -0.15860 0.15161 -0.15059 0.14196 RFO step: Lambda0=4.109321865D-08 Lambda=-2.17711044D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00133899 RMS(Int)= 0.00000111 Iteration 2 RMS(Cart)= 0.00000122 RMS(Int)= 0.00000018 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.17543 -0.00001 0.00000 0.00056 0.00056 4.17599 R2 2.59933 0.00042 0.00000 0.00141 0.00141 2.60074 R3 2.02344 0.00002 0.00000 0.00011 0.00011 2.02354 R4 2.02909 0.00003 0.00000 0.00009 0.00009 2.02918 R5 2.58893 0.00006 0.00000 0.00001 0.00001 2.58894 R6 2.03012 0.00001 0.00000 0.00002 0.00002 2.03015 R7 2.02357 -0.00003 0.00000 -0.00011 -0.00011 2.02345 R8 4.17524 -0.00002 0.00000 0.00036 0.00036 4.17561 R9 2.58896 0.00003 0.00000 0.00003 0.00003 2.58898 R10 2.03011 0.00001 0.00000 0.00005 0.00005 2.03016 R11 2.02356 -0.00003 0.00000 -0.00012 -0.00012 2.02345 R12 2.02346 0.00002 0.00000 0.00010 0.00010 2.02355 R13 2.02906 0.00003 0.00000 0.00010 0.00010 2.02916 R14 2.03048 -0.00001 0.00000 -0.00002 -0.00002 2.03045 R15 2.63447 0.00028 0.00000 0.00090 0.00090 2.63537 R16 2.03048 -0.00001 0.00000 -0.00003 -0.00003 2.03045 A1 1.90513 0.00000 0.00000 -0.00026 -0.00026 1.90487 A2 1.60059 0.00003 0.00000 -0.00012 -0.00012 1.60047 A3 1.58945 -0.00004 0.00000 -0.00023 -0.00023 1.58922 A4 2.09464 -0.00003 0.00000 -0.00116 -0.00116 2.09348 A5 2.08930 0.00004 0.00000 0.00158 0.00158 2.09088 A6 2.01008 -0.00001 0.00000 -0.00016 -0.00016 2.00992 A7 1.77381 -0.00005 0.00000 -0.00078 -0.00078 1.77303 A8 1.80539 0.00000 0.00000 0.00033 0.00033 1.80571 A9 1.49893 0.00003 0.00000 0.00024 0.00024 1.49918 A10 2.09323 0.00003 0.00000 0.00108 0.00108 2.09432 A11 2.10907 -0.00001 0.00000 -0.00079 -0.00079 2.10827 A12 2.00110 -0.00001 0.00000 -0.00027 -0.00027 2.00083 A13 1.77312 -0.00003 0.00000 -0.00058 -0.00058 1.77253 A14 1.80531 0.00000 0.00000 0.00034 0.00034 1.80564 A15 1.49959 0.00001 0.00000 0.00003 0.00003 1.49962 A16 2.09318 0.00004 0.00000 0.00119 0.00119 2.09437 A17 2.10917 -0.00002 0.00000 -0.00090 -0.00090 2.10827 A18 2.00113 -0.00001 0.00000 -0.00028 -0.00028 2.00085 A19 1.90484 0.00001 0.00000 -0.00016 -0.00016 1.90468 A20 2.09450 -0.00002 0.00000 -0.00114 -0.00114 2.09336 A21 2.08958 0.00003 0.00000 0.00150 0.00150 2.09107 A22 1.60191 0.00000 0.00000 -0.00068 -0.00068 1.60123 A23 1.58813 -0.00001 0.00000 0.00035 0.00035 1.58848 A24 2.01008 -0.00001 0.00000 -0.00014 -0.00014 2.00994 A25 2.07554 -0.00004 0.00000 -0.00014 -0.00014 2.07540 A26 2.12019 0.00005 0.00000 -0.00015 -0.00015 2.12003 A27 2.06429 -0.00001 0.00000 0.00022 0.00022 2.06451 A28 2.12028 0.00002 0.00000 -0.00024 -0.00024 2.12004 A29 2.07548 -0.00003 0.00000 -0.00007 -0.00007 2.07541 A30 2.06429 0.00001 0.00000 0.00028 0.00028 2.06458 D1 -0.87984 0.00001 0.00000 -0.00130 -0.00130 -0.88114 D2 -3.06079 0.00000 0.00000 -0.00230 -0.00230 -3.06309 D3 1.22607 0.00000 0.00000 -0.00209 -0.00209 1.22398 D4 1.26154 -0.00001 0.00000 -0.00268 -0.00268 1.25886 D5 -0.91941 -0.00002 0.00000 -0.00368 -0.00368 -0.92309 D6 -2.91573 -0.00002 0.00000 -0.00347 -0.00347 -2.91920 D7 -3.01065 -0.00002 0.00000 -0.00286 -0.00286 -3.01351 D8 1.09158 -0.00003 0.00000 -0.00386 -0.00386 1.08772 D9 -0.90475 -0.00003 0.00000 -0.00365 -0.00365 -0.90840 D10 -0.00233 0.00002 0.00000 0.00064 0.00064 -0.00169 D11 1.80923 0.00002 0.00000 -0.00089 -0.00089 1.80834 D12 -1.79420 0.00001 0.00000 -0.00041 -0.00041 -1.79461 D13 -1.81250 0.00000 0.00000 0.00154 0.00154 -1.81096 D14 -0.00094 -0.00001 0.00000 0.00001 0.00001 -0.00093 D15 2.67882 -0.00001 0.00000 0.00048 0.00048 2.67931 D16 1.79124 -0.00001 0.00000 0.00095 0.00095 1.79219 D17 -2.68038 -0.00001 0.00000 -0.00059 -0.00059 -2.68096 D18 -0.00062 -0.00001 0.00000 -0.00011 -0.00011 -0.00073 D19 -1.88268 0.00003 0.00000 0.00128 0.00128 -1.88140 D20 1.02536 0.00001 0.00000 0.00093 0.00093 1.02629 D21 0.09133 0.00001 0.00000 0.00164 0.00164 0.09297 D22 2.99937 -0.00001 0.00000 0.00129 0.00129 3.00066 D23 2.79217 0.00003 0.00000 0.00164 0.00164 2.79381 D24 -0.58298 0.00001 0.00000 0.00129 0.00129 -0.58169 D25 0.88396 -0.00003 0.00000 0.00023 0.00023 0.88420 D26 -1.25776 -0.00001 0.00000 0.00182 0.00182 -1.25594 D27 3.01445 0.00000 0.00000 0.00197 0.00197 3.01642 D28 3.06453 0.00000 0.00000 0.00145 0.00145 3.06597 D29 0.92281 0.00002 0.00000 0.00303 0.00303 0.92583 D30 -1.08817 0.00003 0.00000 0.00318 0.00318 -1.08499 D31 -1.22216 0.00000 0.00000 0.00118 0.00118 -1.22098 D32 2.91931 0.00001 0.00000 0.00276 0.00276 2.92207 D33 0.90834 0.00003 0.00000 0.00291 0.00291 0.91124 D34 -1.02610 0.00000 0.00000 -0.00101 -0.00101 -1.02711 D35 1.88203 -0.00002 0.00000 -0.00107 -0.00107 1.88096 D36 -2.99949 0.00001 0.00000 -0.00157 -0.00157 -3.00106 D37 -0.09136 -0.00002 0.00000 -0.00163 -0.00163 -0.09299 D38 0.58262 -0.00001 0.00000 -0.00153 -0.00153 0.58109 D39 -2.79243 -0.00004 0.00000 -0.00160 -0.00160 -2.79402 D40 -0.00009 0.00000 0.00000 0.00019 0.00019 0.00011 D41 -2.90967 0.00003 0.00000 0.00030 0.00030 -2.90936 D42 2.90941 -0.00003 0.00000 -0.00020 -0.00020 2.90920 D43 -0.00017 0.00000 0.00000 -0.00009 -0.00009 -0.00027 Item Value Threshold Converged? Maximum Force 0.000422 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.005226 0.001800 NO RMS Displacement 0.001339 0.001200 NO Predicted change in Energy=-1.068081D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.509141 -0.688108 -0.301971 2 6 0 0.408716 -1.412658 0.522791 3 6 0 0.408176 1.412326 0.523740 4 6 0 -1.508701 0.688141 -0.303077 5 1 0 -1.354750 -1.223455 -1.216416 6 1 0 -2.057470 -1.220956 0.451981 7 1 0 -1.353107 1.221801 -1.218309 8 1 0 -2.057174 1.222723 0.449530 9 6 0 1.313805 -0.697048 -0.215882 10 1 0 1.889328 -1.205895 -0.967103 11 6 0 1.313506 0.697530 -0.215466 12 1 0 1.888990 1.207131 -0.966204 13 1 0 0.343174 2.478484 0.408700 14 1 0 0.343976 -2.478723 0.406802 15 1 0 0.054472 1.042408 1.464264 16 1 0 0.055161 -1.043709 1.463755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.209837 0.000000 3 C 2.961372 2.824985 0.000000 4 C 1.376250 2.961741 2.209636 0.000000 5 H 1.070814 2.484040 3.617098 2.124168 0.000000 6 H 1.073795 2.474640 3.608149 2.125067 1.810350 7 H 2.124095 3.616052 2.484583 1.070819 2.445258 8 H 2.125175 3.609878 2.473744 1.073787 3.041802 9 C 2.824272 1.370007 2.411776 3.145297 2.898165 10 H 3.501441 2.110626 3.357306 3.946506 3.253692 11 C 3.145602 2.411755 1.370030 2.823583 3.436812 12 H 3.947205 3.357322 2.110650 3.500484 4.061059 13 H 3.736767 3.893366 1.074314 2.672339 4.385009 14 H 2.672583 1.074308 3.893335 3.737027 2.663870 15 H 2.925603 2.653150 1.070762 2.385898 3.782338 16 H 2.385640 1.070765 2.653367 2.926887 3.033723 6 7 8 9 10 6 H 0.000000 7 H 3.041884 0.000000 8 H 2.443680 1.810359 0.000000 9 C 3.476495 3.435006 3.935962 0.000000 10 H 4.194191 4.058350 4.845607 1.074470 0.000000 11 C 3.935677 2.896788 3.475562 1.394578 2.125924 12 H 4.845761 3.251917 4.192464 2.125963 2.413026 13 H 4.410309 2.665292 2.709294 3.378791 4.225881 14 H 2.711266 4.383487 4.412261 2.121949 2.428130 15 H 3.256967 3.034742 2.349734 2.726631 3.785908 16 H 2.349110 3.782754 3.259958 2.127331 3.049514 11 12 13 14 15 11 C 0.000000 12 H 1.074468 0.000000 13 H 2.122010 2.428218 0.000000 14 H 3.378725 4.225840 4.957207 0.000000 15 H 2.127346 3.049551 1.805514 3.687872 0.000000 16 H 2.726743 3.786014 3.688080 1.805500 2.086117 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 1.529912 0.688302 -0.229667 2 6 0 -0.428470 1.412588 0.493887 3 6 0 -0.427698 -1.412396 0.494596 4 6 0 1.529668 -0.687947 -0.230924 5 1 0 1.423432 1.223725 -1.150876 6 1 0 2.038069 1.221127 0.551941 7 1 0 1.422134 -1.221531 -1.153083 8 1 0 2.038144 -1.222552 0.549247 9 6 0 -1.293678 0.696966 -0.291110 10 1 0 -1.829237 1.205834 -1.071312 11 6 0 -1.293262 -0.697611 -0.290811 12 1 0 -1.828706 -1.207193 -1.070624 13 1 0 -0.356672 -2.478536 0.383007 14 1 0 -0.357867 2.478671 0.381537 15 1 0 -0.123629 -1.042537 1.452342 16 1 0 -0.124498 1.043579 1.451995 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4445250 3.6241553 2.3545722 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 227.5459090403 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) = -231.603207811 A.U. after 10 cycles Convg = 0.2616D-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 0.000012406 0.000324875 -0.000053887 2 6 0.000005042 0.000078466 0.000086328 3 6 0.000011661 -0.000088181 0.000031234 4 6 0.000034284 -0.000330549 -0.000033334 5 1 -0.000037221 0.000007166 0.000010384 6 1 0.000008672 0.000079886 0.000014749 7 1 -0.000048975 0.000003410 0.000016041 8 1 0.000004508 -0.000090583 0.000021188 9 6 0.000015228 0.000026650 -0.000009962 10 1 -0.000000175 0.000031681 -0.000020511 11 6 0.000052256 -0.000006923 0.000053547 12 1 -0.000005345 -0.000033640 -0.000024916 13 1 0.000013654 -0.000034293 -0.000072029 14 1 0.000008540 0.000029451 -0.000067142 15 1 -0.000039410 0.000017488 0.000024575 16 1 -0.000035124 -0.000014904 0.000023735 ------------------------------------------------------------------- Cartesian Forces: Max 0.000330549 RMS 0.000077541 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000424928 RMS 0.000054149 Search for a saddle point. Step number 10 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07919 0.00267 0.01219 0.02036 0.02091 Eigenvalues --- 0.02158 0.02301 0.03461 0.04430 0.04508 Eigenvalues --- 0.04771 0.05432 0.05633 0.06746 0.07602 Eigenvalues --- 0.07636 0.08052 0.08401 0.08678 0.09315 Eigenvalues --- 0.10277 0.10329 0.11263 0.15481 0.15541 Eigenvalues --- 0.19806 0.20182 0.20442 0.33172 0.33207 Eigenvalues --- 0.33243 0.33259 0.33282 0.33302 0.33489 Eigenvalues --- 0.33498 0.33614 0.33648 0.36378 0.37177 Eigenvalues --- 0.39655 0.52853 Eigenvectors required to have negative eigenvalues: R8 R1 D15 R2 D17 1 -0.55928 -0.54992 -0.18723 0.18476 0.18423 D24 D38 D39 D23 R9 1 -0.16448 0.16443 0.15664 -0.15630 0.14211 RFO step: Lambda0=5.298363731D-08 Lambda=-1.59996593D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00105843 RMS(Int)= 0.00000085 Iteration 2 RMS(Cart)= 0.00000093 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.17599 0.00001 0.00000 -0.00075 -0.00075 4.17524 R2 2.60074 -0.00042 0.00000 -0.00087 -0.00087 2.59986 R3 2.02354 -0.00002 0.00000 -0.00006 -0.00006 2.02348 R4 2.02918 -0.00003 0.00000 -0.00008 -0.00008 2.02909 R5 2.58894 -0.00001 0.00000 0.00009 0.00009 2.58903 R6 2.03015 -0.00002 0.00000 -0.00007 -0.00007 2.03008 R7 2.02345 0.00003 0.00000 0.00004 0.00004 2.02349 R8 4.17561 0.00001 0.00000 -0.00020 -0.00020 4.17541 R9 2.58898 -0.00004 0.00000 0.00008 0.00008 2.58906 R10 2.03016 -0.00003 0.00000 -0.00008 -0.00008 2.03008 R11 2.02345 0.00003 0.00000 0.00004 0.00004 2.02349 R12 2.02355 -0.00002 0.00000 -0.00007 -0.00007 2.02348 R13 2.02916 -0.00003 0.00000 -0.00007 -0.00007 2.02909 R14 2.03045 0.00000 0.00000 -0.00003 -0.00003 2.03043 R15 2.63537 -0.00014 0.00000 -0.00032 -0.00032 2.63505 R16 2.03045 0.00000 0.00000 -0.00002 -0.00002 2.03043 A1 1.90487 0.00000 0.00000 0.00001 0.00001 1.90488 A2 1.60047 0.00002 0.00000 0.00106 0.00106 1.60153 A3 1.58922 0.00000 0.00000 -0.00050 -0.00050 1.58872 A4 2.09348 0.00001 0.00000 0.00035 0.00035 2.09383 A5 2.09088 -0.00004 0.00000 -0.00078 -0.00078 2.09010 A6 2.00992 0.00002 0.00000 0.00021 0.00021 2.01012 A7 1.77303 0.00005 0.00000 0.00006 0.00006 1.77309 A8 1.80571 -0.00003 0.00000 -0.00049 -0.00049 1.80522 A9 1.49918 -0.00002 0.00000 0.00021 0.00021 1.49939 A10 2.09432 -0.00004 0.00000 -0.00045 -0.00045 2.09386 A11 2.10827 0.00003 0.00000 0.00036 0.00036 2.10863 A12 2.00083 0.00001 0.00000 0.00024 0.00024 2.00107 A13 1.77253 0.00006 0.00000 0.00053 0.00053 1.77306 A14 1.80564 -0.00003 0.00000 -0.00048 -0.00048 1.80517 A15 1.49962 -0.00003 0.00000 -0.00009 -0.00009 1.49953 A16 2.09437 -0.00004 0.00000 -0.00066 -0.00066 2.09372 A17 2.10827 0.00003 0.00000 0.00049 0.00049 2.10876 A18 2.00085 0.00002 0.00000 0.00022 0.00022 2.00107 A19 1.90468 0.00001 0.00000 0.00018 0.00018 1.90486 A20 2.09336 0.00002 0.00000 0.00050 0.00050 2.09386 A21 2.09107 -0.00005 0.00000 -0.00097 -0.00097 2.09011 A22 1.60123 0.00001 0.00000 0.00043 0.00043 1.60167 A23 1.58848 0.00001 0.00000 0.00009 0.00009 1.58857 A24 2.00994 0.00002 0.00000 0.00017 0.00017 2.01010 A25 2.07540 0.00006 0.00000 0.00016 0.00016 2.07556 A26 2.12003 -0.00005 0.00000 -0.00011 -0.00011 2.11992 A27 2.06451 -0.00001 0.00000 -0.00021 -0.00021 2.06430 A28 2.12004 -0.00006 0.00000 0.00001 0.00001 2.12005 A29 2.07541 0.00006 0.00000 0.00006 0.00006 2.07547 A30 2.06458 -0.00001 0.00000 -0.00033 -0.00033 2.06425 D1 -0.88114 -0.00003 0.00000 -0.00149 -0.00149 -0.88263 D2 -3.06309 0.00000 0.00000 -0.00080 -0.00080 -3.06390 D3 1.22398 -0.00001 0.00000 -0.00108 -0.00108 1.22290 D4 1.25886 -0.00001 0.00000 -0.00066 -0.00066 1.25821 D5 -0.92309 0.00002 0.00000 0.00003 0.00003 -0.92306 D6 -2.91920 0.00002 0.00000 -0.00025 -0.00025 -2.91945 D7 -3.01351 0.00001 0.00000 -0.00043 -0.00043 -3.01395 D8 1.08772 0.00005 0.00000 0.00025 0.00025 1.08797 D9 -0.90840 0.00004 0.00000 -0.00002 -0.00002 -0.90842 D10 -0.00169 0.00001 0.00000 0.00180 0.00180 0.00011 D11 1.80834 0.00004 0.00000 0.00272 0.00272 1.81106 D12 -1.79461 0.00001 0.00000 0.00203 0.00203 -1.79258 D13 -1.81096 -0.00003 0.00000 0.00029 0.00029 -1.81066 D14 -0.00093 0.00000 0.00000 0.00121 0.00121 0.00028 D15 2.67931 -0.00002 0.00000 0.00052 0.00052 2.67983 D16 1.79219 -0.00001 0.00000 0.00080 0.00080 1.79299 D17 -2.68096 0.00002 0.00000 0.00172 0.00172 -2.67925 D18 -0.00073 0.00000 0.00000 0.00103 0.00103 0.00030 D19 -1.88140 0.00001 0.00000 0.00092 0.00092 -1.88048 D20 1.02629 -0.00001 0.00000 0.00011 0.00011 1.02640 D21 0.09297 -0.00001 0.00000 0.00013 0.00014 0.09311 D22 3.00066 -0.00003 0.00000 -0.00067 -0.00067 2.99999 D23 2.79381 0.00001 0.00000 0.00055 0.00055 2.79436 D24 -0.58169 -0.00001 0.00000 -0.00026 -0.00026 -0.58195 D25 0.88420 0.00003 0.00000 -0.00184 -0.00184 0.88236 D26 -1.25594 0.00000 0.00000 -0.00262 -0.00262 -1.25856 D27 3.01642 -0.00002 0.00000 -0.00280 -0.00280 3.01362 D28 3.06597 0.00000 0.00000 -0.00254 -0.00254 3.06344 D29 0.92583 -0.00003 0.00000 -0.00332 -0.00332 0.92252 D30 -1.08499 -0.00005 0.00000 -0.00350 -0.00350 -1.08849 D31 -1.22098 0.00000 0.00000 -0.00234 -0.00234 -1.22332 D32 2.92207 -0.00002 0.00000 -0.00312 -0.00312 2.91894 D33 0.91124 -0.00004 0.00000 -0.00331 -0.00331 0.90793 D34 -1.02711 0.00002 0.00000 0.00079 0.00079 -1.02632 D35 1.88096 -0.00001 0.00000 -0.00049 -0.00049 1.88048 D36 -3.00106 0.00003 0.00000 0.00132 0.00132 -2.99974 D37 -0.09299 0.00000 0.00000 0.00004 0.00004 -0.09295 D38 0.58109 0.00002 0.00000 0.00112 0.00112 0.58221 D39 -2.79402 -0.00001 0.00000 -0.00016 -0.00016 -2.79418 D40 0.00011 -0.00001 0.00000 -0.00010 -0.00010 0.00000 D41 -2.90936 0.00002 0.00000 0.00111 0.00111 -2.90825 D42 2.90920 -0.00002 0.00000 -0.00086 -0.00086 2.90834 D43 -0.00027 0.00000 0.00000 0.00036 0.00036 0.00009 Item Value Threshold Converged? Maximum Force 0.000425 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.004088 0.001800 NO RMS Displacement 0.001058 0.001200 YES Predicted change in Energy=-7.735063D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.508528 -0.687957 -0.302761 2 6 0 0.408420 -1.412377 0.523163 3 6 0 0.408339 1.412373 0.523379 4 6 0 -1.508653 0.687830 -0.302574 5 1 0 -1.354377 -1.222684 -1.217569 6 1 0 -2.056892 -1.220989 0.450972 7 1 0 -1.354861 1.222860 -1.217267 8 1 0 -2.056885 1.220560 0.451466 9 6 0 1.314115 -0.697174 -0.215246 10 1 0 1.889446 -1.206063 -0.966564 11 6 0 1.314044 0.697237 -0.215117 12 1 0 1.889273 1.206275 -0.966416 13 1 0 0.343279 2.478307 0.406707 14 1 0 0.343404 -2.478332 0.406650 15 1 0 0.054428 1.043621 1.464308 16 1 0 0.054407 -1.043496 1.464003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.209440 0.000000 3 C 2.961127 2.824750 0.000000 4 C 1.375787 2.961061 2.209529 0.000000 5 H 1.070780 2.484670 3.616849 2.123931 0.000000 6 H 1.073750 2.473783 3.607936 2.124144 1.810404 7 H 2.123948 3.617006 2.484883 1.070781 2.445544 8 H 2.124145 3.607662 2.473720 1.073748 3.041158 9 C 2.824014 1.370054 2.411677 3.145454 2.898562 10 H 3.500756 2.110757 3.357055 3.946491 3.253562 11 C 3.145371 2.411573 1.370072 2.824067 3.436783 12 H 3.946341 3.356950 2.110718 3.500768 4.060072 13 H 3.736009 3.892972 1.074273 2.671805 4.383794 14 H 2.671770 1.074272 3.892997 3.735999 2.664056 15 H 2.926384 2.653864 1.070783 2.385724 3.783297 16 H 2.385504 1.070784 2.653551 2.925994 3.034405 6 7 8 9 10 6 H 0.000000 7 H 3.041096 0.000000 8 H 2.441549 1.810391 0.000000 9 C 3.475905 3.437151 3.935206 0.000000 10 H 4.193235 4.060548 4.844877 1.074455 0.000000 11 C 3.935286 2.898903 3.475825 1.394411 2.125632 12 H 4.844875 3.253861 4.193180 2.125602 2.412338 13 H 4.409940 2.664042 2.710114 3.378318 4.225056 14 H 2.710036 4.384065 4.409670 2.121687 2.427886 15 H 3.257757 3.034645 2.348360 2.727284 3.786491 16 H 2.348471 3.783069 3.257104 2.127600 3.049829 11 12 13 14 15 11 C 0.000000 12 H 1.074457 0.000000 13 H 2.121618 2.427680 0.000000 14 H 3.378309 4.225086 4.956639 0.000000 15 H 2.127694 3.049841 1.805624 3.688672 0.000000 16 H 2.726954 3.786178 3.688417 1.805622 2.087117 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 -1.529609 -0.687925 -0.230391 2 6 0 0.427908 -1.412333 0.494168 3 6 0 0.427926 1.412417 0.494104 4 6 0 -1.529682 0.687862 -0.230335 5 1 0 -1.423554 -1.222749 -1.151958 6 1 0 -2.037798 -1.220863 0.551058 7 1 0 -1.423947 1.222795 -1.151877 8 1 0 -2.037690 1.220686 0.551305 9 6 0 1.293746 -0.697236 -0.290693 10 1 0 1.828960 -1.206220 -1.071036 11 6 0 1.293725 0.697175 -0.290701 12 1 0 1.828869 1.206119 -1.071122 13 1 0 0.356882 2.478342 0.380889 14 1 0 0.356851 -2.478297 0.381324 15 1 0 0.123724 1.043771 1.452299 16 1 0 0.123622 -1.043346 1.452206 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4457234 3.6241989 2.3548096 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 227.5599467275 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) = -231.603208521 A.U. after 15 cycles Convg = 0.4342D-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 0.000011356 -0.000099616 -0.000002356 2 6 0.000005936 0.000023998 -0.000011391 3 6 0.000020213 -0.000027677 -0.000042567 4 6 0.000014179 0.000101948 0.000013450 5 1 -0.000012609 -0.000021087 -0.000005595 6 1 0.000007037 -0.000015113 0.000008994 7 1 0.000009001 0.000022798 -0.000000311 8 1 -0.000010371 0.000011113 0.000002007 9 6 -0.000035443 -0.000019223 0.000024823 10 1 0.000011918 -0.000010661 0.000004346 11 6 -0.000036413 0.000032360 0.000010340 12 1 0.000013321 0.000011437 0.000003851 13 1 -0.000000940 0.000011993 -0.000002665 14 1 0.000000107 -0.000009630 -0.000012698 15 1 -0.000001514 0.000002176 0.000001750 16 1 0.000004222 -0.000014816 0.000008024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000101948 RMS 0.000025992 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000130223 RMS 0.000016662 Search for a saddle point. Step number 11 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07902 0.00217 0.01398 0.02047 0.02136 Eigenvalues --- 0.02280 0.02330 0.03461 0.04424 0.04515 Eigenvalues --- 0.04761 0.05428 0.05712 0.06745 0.07591 Eigenvalues --- 0.07649 0.08037 0.08403 0.08688 0.09314 Eigenvalues --- 0.10290 0.10338 0.11276 0.15477 0.15568 Eigenvalues --- 0.19808 0.20173 0.20466 0.33171 0.33207 Eigenvalues --- 0.33243 0.33259 0.33282 0.33307 0.33489 Eigenvalues --- 0.33510 0.33614 0.33655 0.36379 0.37487 Eigenvalues --- 0.40240 0.53854 Eigenvectors required to have negative eigenvalues: R8 R1 D17 D15 R2 1 0.55960 0.55168 -0.18868 0.18385 -0.18066 D38 D24 D39 D23 R9 1 -0.16374 0.16085 -0.15202 0.15013 -0.14244 RFO step: Lambda0=5.819766384D-09 Lambda=-1.03474181D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00020083 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.17524 -0.00001 0.00000 0.00021 0.00021 4.17544 R2 2.59986 0.00013 0.00000 0.00023 0.00023 2.60009 R3 2.02348 0.00001 0.00000 0.00003 0.00003 2.02352 R4 2.02909 0.00001 0.00000 0.00003 0.00003 2.02912 R5 2.58903 -0.00002 0.00000 -0.00012 -0.00012 2.58891 R6 2.03008 0.00001 0.00000 0.00004 0.00004 2.03012 R7 2.02349 0.00000 0.00000 0.00000 0.00000 2.02349 R8 4.17541 -0.00002 0.00000 0.00010 0.00010 4.17550 R9 2.58906 -0.00004 0.00000 -0.00016 -0.00016 2.58890 R10 2.03008 0.00001 0.00000 0.00004 0.00004 2.03012 R11 2.02349 0.00000 0.00000 0.00000 0.00000 2.02349 R12 2.02348 0.00001 0.00000 0.00003 0.00003 2.02352 R13 2.02909 0.00001 0.00000 0.00004 0.00004 2.02913 R14 2.03043 0.00001 0.00000 0.00002 0.00002 2.03045 R15 2.63505 0.00004 0.00000 0.00008 0.00008 2.63514 R16 2.03043 0.00001 0.00000 0.00003 0.00003 2.03046 A1 1.90488 -0.00001 0.00000 -0.00001 -0.00001 1.90487 A2 1.60153 0.00001 0.00000 0.00003 0.00003 1.60156 A3 1.58872 -0.00001 0.00000 -0.00018 -0.00018 1.58854 A4 2.09383 0.00000 0.00000 0.00015 0.00015 2.09398 A5 2.09010 0.00001 0.00000 0.00000 0.00000 2.09011 A6 2.01012 -0.00001 0.00000 -0.00009 -0.00009 2.01004 A7 1.77309 0.00000 0.00000 0.00007 0.00007 1.77316 A8 1.80522 0.00000 0.00000 -0.00006 -0.00006 1.80516 A9 1.49939 0.00001 0.00000 -0.00005 -0.00005 1.49935 A10 2.09386 0.00000 0.00000 -0.00009 -0.00009 2.09377 A11 2.10863 0.00000 0.00000 0.00011 0.00011 2.10874 A12 2.00107 0.00000 0.00000 0.00001 0.00001 2.00108 A13 1.77306 0.00001 0.00000 0.00011 0.00011 1.77317 A14 1.80517 0.00000 0.00000 0.00000 0.00000 1.80516 A15 1.49953 0.00000 0.00000 -0.00014 -0.00014 1.49940 A16 2.09372 0.00000 0.00000 -0.00003 -0.00003 2.09369 A17 2.10876 0.00000 0.00000 0.00003 0.00003 2.10879 A18 2.00107 0.00000 0.00000 0.00002 0.00002 2.00109 A19 1.90486 -0.00001 0.00000 0.00002 0.00002 1.90489 A20 2.09386 0.00001 0.00000 0.00015 0.00015 2.09400 A21 2.09011 0.00001 0.00000 -0.00003 -0.00003 2.09008 A22 1.60167 -0.00001 0.00000 -0.00013 -0.00013 1.60154 A23 1.58857 0.00001 0.00000 -0.00003 -0.00003 1.58854 A24 2.01010 -0.00001 0.00000 -0.00007 -0.00007 2.01004 A25 2.07556 -0.00001 0.00000 -0.00008 -0.00008 2.07549 A26 2.11992 0.00002 0.00000 0.00014 0.00014 2.12006 A27 2.06430 0.00000 0.00000 -0.00004 -0.00004 2.06426 A28 2.12005 0.00000 0.00000 0.00006 0.00006 2.12011 A29 2.07547 -0.00001 0.00000 -0.00003 -0.00003 2.07544 A30 2.06425 0.00001 0.00000 0.00002 0.00002 2.06427 D1 -0.88263 0.00001 0.00000 0.00014 0.00014 -0.88249 D2 -3.06390 0.00001 0.00000 0.00024 0.00024 -3.06366 D3 1.22290 0.00001 0.00000 0.00024 0.00024 1.22314 D4 1.25821 0.00001 0.00000 0.00031 0.00031 1.25852 D5 -0.92306 0.00001 0.00000 0.00041 0.00041 -0.92265 D6 -2.91945 0.00001 0.00000 0.00041 0.00041 -2.91904 D7 -3.01395 0.00000 0.00000 0.00022 0.00022 -3.01373 D8 1.08797 0.00000 0.00000 0.00032 0.00032 1.08828 D9 -0.90842 0.00000 0.00000 0.00032 0.00032 -0.90810 D10 0.00011 0.00001 0.00000 0.00008 0.00008 0.00019 D11 1.81106 0.00000 0.00000 0.00001 0.00001 1.81106 D12 -1.79258 0.00000 0.00000 0.00012 0.00012 -1.79246 D13 -1.81066 0.00001 0.00000 -0.00003 -0.00003 -1.81069 D14 0.00028 -0.00001 0.00000 -0.00010 -0.00010 0.00019 D15 2.67983 0.00000 0.00000 0.00001 0.00001 2.67984 D16 1.79299 0.00000 0.00000 -0.00015 -0.00015 1.79284 D17 -2.67925 -0.00001 0.00000 -0.00023 -0.00023 -2.67947 D18 0.00030 -0.00001 0.00000 -0.00012 -0.00012 0.00019 D19 -1.88048 0.00000 0.00000 -0.00029 -0.00029 -1.88077 D20 1.02640 0.00000 0.00000 -0.00020 -0.00020 1.02620 D21 0.09311 -0.00001 0.00000 -0.00036 -0.00036 0.09275 D22 2.99999 0.00000 0.00000 -0.00027 -0.00027 2.99972 D23 2.79436 -0.00001 0.00000 -0.00030 -0.00030 2.79406 D24 -0.58195 0.00000 0.00000 -0.00021 -0.00021 -0.58216 D25 0.88236 -0.00001 0.00000 -0.00021 -0.00021 0.88215 D26 -1.25856 -0.00001 0.00000 -0.00032 -0.00032 -1.25888 D27 3.01362 0.00000 0.00000 -0.00025 -0.00025 3.01337 D28 3.06344 0.00000 0.00000 -0.00020 -0.00020 3.06324 D29 0.92252 -0.00001 0.00000 -0.00031 -0.00031 0.92221 D30 -1.08849 0.00000 0.00000 -0.00024 -0.00024 -1.08873 D31 -1.22332 -0.00001 0.00000 -0.00022 -0.00022 -1.22354 D32 2.91894 -0.00001 0.00000 -0.00032 -0.00032 2.91862 D33 0.90793 0.00000 0.00000 -0.00025 -0.00025 0.90768 D34 -1.02632 0.00000 0.00000 0.00008 0.00008 -1.02623 D35 1.88048 0.00001 0.00000 0.00032 0.00032 1.88080 D36 -2.99974 -0.00001 0.00000 0.00002 0.00002 -2.99972 D37 -0.09295 0.00000 0.00000 0.00026 0.00026 -0.09268 D38 0.58221 0.00000 0.00000 -0.00001 -0.00001 0.58220 D39 -2.79418 0.00001 0.00000 0.00023 0.00023 -2.79395 D40 0.00000 0.00000 0.00000 0.00009 0.00009 0.00009 D41 -2.90825 -0.00001 0.00000 -0.00014 -0.00014 -2.90839 D42 2.90834 0.00001 0.00000 0.00017 0.00017 2.90851 D43 0.00009 0.00000 0.00000 -0.00006 -0.00006 0.00003 Item Value Threshold Converged? Maximum Force 0.000130 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.000647 0.001800 YES RMS Displacement 0.000201 0.001200 YES Predicted change in Energy=-4.882712D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.2094 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3758 -DE/DX = 0.0001 ! ! R3 R(1,5) 1.0708 -DE/DX = 0.0 ! ! R4 R(1,6) 1.0738 -DE/DX = 0.0 ! ! R5 R(2,9) 1.3701 -DE/DX = 0.0 ! ! R6 R(2,14) 1.0743 -DE/DX = 0.0 ! ! R7 R(2,16) 1.0708 -DE/DX = 0.0 ! ! R8 R(3,4) 2.2095 -DE/DX = 0.0 ! ! R9 R(3,11) 1.3701 -DE/DX = 0.0 ! ! R10 R(3,13) 1.0743 -DE/DX = 0.0 ! ! R11 R(3,15) 1.0708 -DE/DX = 0.0 ! ! R12 R(4,7) 1.0708 -DE/DX = 0.0 ! ! R13 R(4,8) 1.0737 -DE/DX = 0.0 ! ! R14 R(9,10) 1.0745 -DE/DX = 0.0 ! ! R15 R(9,11) 1.3944 -DE/DX = 0.0 ! ! R16 R(11,12) 1.0745 -DE/DX = 0.0 ! ! A1 A(2,1,4) 109.1416 -DE/DX = 0.0 ! ! A2 A(2,1,5) 91.7608 -DE/DX = 0.0 ! ! A3 A(2,1,6) 91.027 -DE/DX = 0.0 ! ! A4 A(4,1,5) 119.9676 -DE/DX = 0.0 ! ! A5 A(4,1,6) 119.7541 -DE/DX = 0.0 ! ! A6 A(5,1,6) 115.1717 -DE/DX = 0.0 ! ! A7 A(1,2,9) 101.5907 -DE/DX = 0.0 ! ! A8 A(1,2,14) 103.4316 -DE/DX = 0.0 ! ! A9 A(1,2,16) 85.9088 -DE/DX = 0.0 ! ! A10 A(9,2,14) 119.9694 -DE/DX = 0.0 ! ! A11 A(9,2,16) 120.8156 -DE/DX = 0.0 ! ! A12 A(14,2,16) 114.6527 -DE/DX = 0.0 ! ! A13 A(4,3,11) 101.5887 -DE/DX = 0.0 ! ! A14 A(4,3,13) 103.4284 -DE/DX = 0.0 ! ! A15 A(4,3,15) 85.917 -DE/DX = 0.0 ! ! A16 A(11,3,13) 119.9612 -DE/DX = 0.0 ! ! A17 A(11,3,15) 120.8232 -DE/DX = 0.0 ! ! A18 A(13,3,15) 114.653 -DE/DX = 0.0 ! ! A19 A(1,4,3) 109.1407 -DE/DX = 0.0 ! ! A20 A(1,4,7) 119.9691 -DE/DX = 0.0 ! ! A21 A(1,4,8) 119.7543 -DE/DX = 0.0 ! ! A22 A(3,4,7) 91.7687 -DE/DX = 0.0 ! ! A23 A(3,4,8) 91.0184 -DE/DX = 0.0 ! ! A24 A(7,4,8) 115.1704 -DE/DX = 0.0 ! ! A25 A(2,9,10) 118.9211 -DE/DX = 0.0 ! ! A26 A(2,9,11) 121.4626 -DE/DX = 0.0 ! ! A27 A(10,9,11) 118.2758 -DE/DX = 0.0 ! ! A28 A(3,11,9) 121.47 -DE/DX = 0.0 ! ! A29 A(3,11,12) 118.9158 -DE/DX = 0.0 ! ! A30 A(9,11,12) 118.2729 -DE/DX = 0.0 ! ! D1 D(4,1,2,9) -50.5708 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) -175.5484 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 70.0669 -DE/DX = 0.0 ! ! D4 D(5,1,2,9) 72.09 -DE/DX = 0.0 ! ! D5 D(5,1,2,14) -52.8876 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -167.2723 -DE/DX = 0.0 ! ! D7 D(6,1,2,9) -172.6864 -DE/DX = 0.0 ! ! D8 D(6,1,2,14) 62.336 -DE/DX = 0.0 ! ! D9 D(6,1,2,16) -52.0487 -DE/DX = 0.0 ! ! D10 D(2,1,4,3) 0.0062 -DE/DX = 0.0 ! ! D11 D(2,1,4,7) 103.7658 -DE/DX = 0.0 ! ! D12 D(2,1,4,8) -102.7074 -DE/DX = 0.0 ! ! D13 D(5,1,4,3) -103.7434 -DE/DX = 0.0 ! ! D14 D(5,1,4,7) 0.0163 -DE/DX = 0.0 ! ! D15 D(5,1,4,8) 153.543 -DE/DX = 0.0 ! ! D16 D(6,1,4,3) 102.7308 -DE/DX = 0.0 ! ! D17 D(6,1,4,7) -153.5095 -DE/DX = 0.0 ! ! D18 D(6,1,4,8) 0.0173 -DE/DX = 0.0 ! ! D19 D(1,2,9,10) -107.7435 -DE/DX = 0.0 ! ! D20 D(1,2,9,11) 58.8083 -DE/DX = 0.0 ! ! D21 D(14,2,9,10) 5.3347 -DE/DX = 0.0 ! ! D22 D(14,2,9,11) 171.8865 -DE/DX = 0.0 ! ! D23 D(16,2,9,10) 160.1052 -DE/DX = 0.0 ! ! D24 D(16,2,9,11) -33.343 -DE/DX = 0.0 ! ! D25 D(11,3,4,1) 50.5556 -DE/DX = 0.0 ! ! D26 D(11,3,4,7) -72.11 -DE/DX = 0.0 ! ! D27 D(11,3,4,8) 172.6677 -DE/DX = 0.0 ! ! D28 D(13,3,4,1) 175.5219 -DE/DX = 0.0 ! ! D29 D(13,3,4,7) 52.8563 -DE/DX = 0.0 ! ! D30 D(13,3,4,8) -62.366 -DE/DX = 0.0 ! ! D31 D(15,3,4,1) -70.0913 -DE/DX = 0.0 ! ! D32 D(15,3,4,7) 167.243 -DE/DX = 0.0 ! ! D33 D(15,3,4,8) 52.0207 -DE/DX = 0.0 ! ! D34 D(4,3,11,9) -58.8036 -DE/DX = 0.0 ! ! D35 D(4,3,11,12) 107.7435 -DE/DX = 0.0 ! ! D36 D(13,3,11,9) -171.8725 -DE/DX = 0.0 ! ! D37 D(13,3,11,12) -5.3254 -DE/DX = 0.0 ! ! D38 D(15,3,11,9) 33.3579 -DE/DX = 0.0 ! ! D39 D(15,3,11,12) -160.095 -DE/DX = 0.0 ! ! D40 D(2,9,11,3) 0.0002 -DE/DX = 0.0 ! ! D41 D(2,9,11,12) -166.6304 -DE/DX = 0.0 ! ! D42 D(10,9,11,3) 166.6359 -DE/DX = 0.0 ! ! D43 D(10,9,11,12) 0.0052 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.508528 -0.687957 -0.302761 2 6 0 0.408420 -1.412377 0.523163 3 6 0 0.408339 1.412373 0.523379 4 6 0 -1.508653 0.687830 -0.302574 5 1 0 -1.354377 -1.222684 -1.217569 6 1 0 -2.056892 -1.220989 0.450972 7 1 0 -1.354861 1.222860 -1.217267 8 1 0 -2.056885 1.220560 0.451466 9 6 0 1.314115 -0.697174 -0.215246 10 1 0 1.889446 -1.206063 -0.966564 11 6 0 1.314044 0.697237 -0.215117 12 1 0 1.889273 1.206275 -0.966416 13 1 0 0.343279 2.478307 0.406707 14 1 0 0.343404 -2.478332 0.406650 15 1 0 0.054428 1.043621 1.464308 16 1 0 0.054407 -1.043496 1.464003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.209440 0.000000 3 C 2.961127 2.824750 0.000000 4 C 1.375787 2.961061 2.209529 0.000000 5 H 1.070780 2.484670 3.616849 2.123931 0.000000 6 H 1.073750 2.473783 3.607936 2.124144 1.810404 7 H 2.123948 3.617006 2.484883 1.070781 2.445544 8 H 2.124145 3.607662 2.473720 1.073748 3.041158 9 C 2.824014 1.370054 2.411677 3.145454 2.898562 10 H 3.500756 2.110757 3.357055 3.946491 3.253562 11 C 3.145371 2.411573 1.370072 2.824067 3.436783 12 H 3.946341 3.356950 2.110718 3.500768 4.060072 13 H 3.736009 3.892972 1.074273 2.671805 4.383794 14 H 2.671770 1.074272 3.892997 3.735999 2.664056 15 H 2.926384 2.653864 1.070783 2.385724 3.783297 16 H 2.385504 1.070784 2.653551 2.925994 3.034405 6 7 8 9 10 6 H 0.000000 7 H 3.041096 0.000000 8 H 2.441549 1.810391 0.000000 9 C 3.475905 3.437151 3.935206 0.000000 10 H 4.193235 4.060548 4.844877 1.074455 0.000000 11 C 3.935286 2.898903 3.475825 1.394411 2.125632 12 H 4.844875 3.253861 4.193180 2.125602 2.412338 13 H 4.409940 2.664042 2.710114 3.378318 4.225056 14 H 2.710036 4.384065 4.409670 2.121687 2.427886 15 H 3.257757 3.034645 2.348360 2.727284 3.786491 16 H 2.348471 3.783069 3.257104 2.127600 3.049829 11 12 13 14 15 11 C 0.000000 12 H 1.074457 0.000000 13 H 2.121618 2.427680 0.000000 14 H 3.378309 4.225086 4.956639 0.000000 15 H 2.127694 3.049841 1.805624 3.688672 0.000000 16 H 2.726954 3.786178 3.688417 1.805622 2.087117 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 -1.529609 -0.687925 -0.230391 2 6 0 0.427908 -1.412333 0.494168 3 6 0 0.427926 1.412417 0.494104 4 6 0 -1.529682 0.687862 -0.230335 5 1 0 -1.423554 -1.222749 -1.151958 6 1 0 -2.037798 -1.220863 0.551058 7 1 0 -1.423947 1.222795 -1.151877 8 1 0 -2.037690 1.220686 0.551305 9 6 0 1.293746 -0.697236 -0.290693 10 1 0 1.828960 -1.206220 -1.071036 11 6 0 1.293725 0.697175 -0.290701 12 1 0 1.828869 1.206119 -1.071122 13 1 0 0.356882 2.478342 0.380889 14 1 0 0.356851 -2.478297 0.381324 15 1 0 0.123724 1.043771 1.452299 16 1 0 0.123622 -1.043346 1.452206 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4457234 3.6241989 2.3548096 ********************************************************************** 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 -- -11.17188 -11.17141 -11.16234 -11.16210 -11.15595 Alpha occ. eigenvalues -- -11.15554 -1.09753 -1.01493 -0.97890 -0.84878 Alpha occ. eigenvalues -- -0.79315 -0.71238 -0.67580 -0.63969 -0.59518 Alpha occ. eigenvalues -- -0.56720 -0.56497 -0.51450 -0.50040 -0.48109 Alpha occ. eigenvalues -- -0.47760 -0.30291 -0.30088 Alpha virt. eigenvalues -- 0.14241 0.17297 0.26626 0.28093 0.31646 Alpha virt. eigenvalues -- 0.32854 0.33397 0.33555 0.35655 0.39609 Alpha virt. eigenvalues -- 0.39622 0.43803 0.44671 0.49570 0.53398 Alpha virt. eigenvalues -- 0.60227 0.66366 0.83946 0.88185 0.92840 Alpha virt. eigenvalues -- 0.97467 1.00371 1.00714 1.02725 1.06612 Alpha virt. eigenvalues -- 1.08578 1.08644 1.10664 1.12709 1.18704 Alpha virt. eigenvalues -- 1.20796 1.30189 1.31992 1.32450 1.33319 Alpha virt. eigenvalues -- 1.37293 1.38085 1.39955 1.42615 1.44082 Alpha virt. eigenvalues -- 1.47232 1.52613 1.57271 1.63124 1.67557 Alpha virt. eigenvalues -- 1.78625 1.88045 1.92908 2.21312 2.29900 Alpha virt. eigenvalues -- 2.77305 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.343658 0.057201 -0.016157 0.439374 0.396639 0.392415 2 C 0.057201 5.308030 -0.029712 -0.016162 -0.010068 -0.010772 3 C -0.016157 -0.029712 5.307990 0.057216 0.000842 0.001090 4 C 0.439374 -0.016162 0.057216 5.343600 -0.046172 -0.049509 5 H 0.396639 -0.010068 0.000842 -0.046172 0.461738 -0.024566 6 H 0.392415 -0.010772 0.001090 -0.049509 -0.024566 0.478571 7 H -0.046170 0.000842 -0.010062 0.396644 -0.002520 0.002165 8 H -0.049511 0.001090 -0.010771 0.392410 0.002165 -0.002416 9 C -0.028705 0.464809 -0.101933 -0.023497 -0.003437 0.000490 10 H 0.000678 -0.038979 0.002420 -0.000030 0.000068 -0.000006 11 C -0.023502 -0.101963 0.464824 -0.028698 0.000718 0.000116 12 H -0.000030 0.002421 -0.038988 0.000679 0.000006 0.000001 13 H 0.000407 0.000195 0.391033 -0.005137 -0.000011 -0.000009 14 H -0.005138 0.391031 0.000195 0.000407 -0.000223 -0.000034 15 H -0.004676 -0.000050 0.400309 -0.018147 0.000012 0.000160 16 H -0.018159 0.400322 -0.000050 -0.004680 0.000591 -0.001611 7 8 9 10 11 12 1 C -0.046170 -0.049511 -0.028705 0.000678 -0.023502 -0.000030 2 C 0.000842 0.001090 0.464809 -0.038979 -0.101963 0.002421 3 C -0.010062 -0.010771 -0.101933 0.002420 0.464824 -0.038988 4 C 0.396644 0.392410 -0.023497 -0.000030 -0.028698 0.000679 5 H -0.002520 0.002165 -0.003437 0.000068 0.000718 0.000006 6 H 0.002165 -0.002416 0.000490 -0.000006 0.000116 0.000001 7 H 0.461737 -0.024569 0.000717 0.000006 -0.003437 0.000067 8 H -0.024569 0.478589 0.000116 0.000001 0.000491 -0.000007 9 C 0.000717 0.000116 5.237784 0.406083 0.426765 -0.038924 10 H 0.000006 0.000001 0.406083 0.451153 -0.038915 -0.001634 11 C -0.003437 0.000491 0.426765 -0.038915 5.237741 0.406085 12 H 0.000067 -0.000007 -0.038924 -0.001634 0.406085 0.451177 13 H -0.000222 -0.000034 0.003348 -0.000044 -0.046100 -0.002545 14 H -0.000011 -0.000009 -0.046087 -0.002543 0.003348 -0.000044 15 H 0.000590 -0.001609 0.000362 0.000042 -0.053646 0.001903 16 H 0.000012 0.000160 -0.053662 0.001903 0.000361 0.000042 13 14 15 16 1 C 0.000407 -0.005138 -0.004676 -0.018159 2 C 0.000195 0.391031 -0.000050 0.400322 3 C 0.391033 0.000195 0.400309 -0.000050 4 C -0.005137 0.000407 -0.018147 -0.004680 5 H -0.000011 -0.000223 0.000012 0.000591 6 H -0.000009 -0.000034 0.000160 -0.001611 7 H -0.000222 -0.000011 0.000590 0.000012 8 H -0.000034 -0.000009 -0.001609 0.000160 9 C 0.003348 -0.046087 0.000362 -0.053662 10 H -0.000044 -0.002543 0.000042 0.001903 11 C -0.046100 0.003348 -0.053646 0.000361 12 H -0.002545 -0.000044 0.001903 0.000042 13 H 0.470307 -0.000001 -0.024171 -0.000035 14 H -0.000001 0.470293 -0.000035 -0.024169 15 H -0.024171 -0.000035 0.464873 0.004267 16 H -0.000035 -0.024169 0.004267 0.464879 Mulliken atomic charges: 1 1 C -0.438326 2 C -0.418235 3 C -0.418244 4 C -0.438300 5 H 0.224220 6 H 0.213916 7 H 0.224213 8 H 0.213903 9 C -0.244228 10 H 0.219798 11 C -0.244189 12 H 0.219790 13 H 0.213018 14 H 0.213019 15 H 0.229817 16 H 0.229828 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.000190 2 C 0.024612 3 C 0.024591 4 C -0.000184 9 C -0.024431 11 C -0.024399 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 597.2012 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5725 Y= 0.0000 Z= 0.0643 Tot= 0.5761 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4385 YY= -35.8804 ZZ= -37.4475 XY= -0.0003 XZ= -3.1312 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.8497 YY= 2.7084 ZZ= 1.1413 XY= -0.0003 XZ= -3.1312 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.6024 YYY= -0.0008 ZZZ= 0.4206 XYY= -1.5830 XXY= -0.0009 XXZ= -2.4909 XZZ= -1.1413 YZZ= 0.0010 YYZ= -1.1540 XYZ= 0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -423.1307 YYYY= -301.8251 ZZZZ= -99.5653 XXXY= -0.0010 XXXZ= -20.6163 YYYX= -0.0013 YYYZ= -0.0040 ZZZX= -4.3667 ZZZY= 0.0020 XXYY= -119.1794 XXZZ= -80.1991 YYZZ= -69.6649 XXYZ= -0.0013 YYXZ= -5.4940 ZZXY= -0.0012 N-N= 2.275599467275D+02 E-N=-9.934206070199D+02 KE= 2.311845246372D+02 1|1|UNPC-WINLOVELACE|FTS|RHF|3-21G|C6H10|KEIR|02-Dec-2013|0||# opt=(ts ,modredundant) freq hf/3-21g geom=connectivity||Ethene-Butadiene Froze n Coords transition state||0,1|C,-1.5085275688,-0.6879570227,-0.302761 1355|C,0.4084200183,-1.4123774542,0.5231633755|C,0.4083391508,1.412372 854,0.5233794401|C,-1.5086528403,0.6878301285,-0.3025739041|H,-1.35437 67042,-1.2226844279,-1.2175694964|H,-2.0568919067,-1.2209886892,0.4509 719486|H,-1.3548611045,1.2228597727,-1.2172674465|H,-2.056884513,1.220 5598149,0.4514662877|C,1.3141146437,-0.6971740153,-0.2152459468|H,1.88 94464166,-1.2060631534,-0.9665643102|C,1.3140442499,0.6972369864,-0.21 51168195|H,1.88927326,1.2062752773,-0.966415915|H,0.343278903,2.478307 3509,0.4067070701|H,0.3434039969,-2.4783315009,0.4066496465|H,0.054428 1148,1.0436210768,1.4643078303|H,0.0544067936,-1.0434957479,1.46400302 51||Version=IA32W-G09RevB.01|State=1-A|HF=-231.6032085|RMSD=4.342e-009 |RMSF=2.599e-005|Dipole=-0.2262613,-0.0000102,0.0134822|Quadrupole=-2. 6087008,2.0136485,0.5950523,-0.0001449,-2.5091175,0.0000069|PG=C01 [X( C6H10)]||@ PENOTUS DIED A HUNDRED YEARS OLD WANTING BUT TWO... AND HE USED TO SAY BEFORE HE DIED, HAVING SPENT HIS WHOLE LIFE IN VAINLY SEARCHING AFTER THE PHILOSOPHER'S STONE, THAT IF HE HAD A MORTAL ENEMY HE DID NOT DARE TO ENCOUNTER OPENLY, HE WOULD ADVISE HIM ABOVE ALL THINGS TO GIVE HIMSELF UP TO THE STUDY AND PRACTICE OF ALCHEMY. -- NICOLAS LEMERY, M.D. "A COURSE OF CHYMISTRY", WALTER KETTILBY, LONDON, 1686 Job cpu time: 0 days 0 hours 0 minutes 31.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 02 12:41:09 2013. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,30=1/3; 99//99; ----------------------------------------------- Ethene-Butadiene Frozen Coords transition state ----------------------------------------------- Redundant internal coordinates taken from checkpoint file: C:\Users\Keir\Dropbox\Physical Computational\Diels Alder\ethenebutadienefreezetsHF.chk Charge = 0 Multiplicity = 1 C,0,-1.5085275688,-0.6879570227,-0.3027611355 C,0,0.4084200183,-1.4123774542,0.5231633755 C,0,0.4083391508,1.412372854,0.5233794401 C,0,-1.5086528403,0.6878301285,-0.3025739041 H,0,-1.3543767042,-1.2226844279,-1.2175694964 H,0,-2.0568919067,-1.2209886892,0.4509719486 H,0,-1.3548611045,1.2228597727,-1.2172674465 H,0,-2.056884513,1.2205598149,0.4514662877 C,0,1.3141146437,-0.6971740153,-0.2152459468 H,0,1.8894464166,-1.2060631534,-0.9665643102 C,0,1.3140442499,0.6972369864,-0.2151168195 H,0,1.88927326,1.2062752773,-0.966415915 H,0,0.343278903,2.4783073509,0.4067070701 H,0,0.3434039969,-2.4783315009,0.4066496465 H,0,0.0544281148,1.0436210768,1.4643078303 H,0,0.0544067936,-1.0434957479,1.4640030251 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.2094 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3758 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0708 calculate D2E/DX2 analytically ! ! R4 R(1,6) 1.0738 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.3701 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.0743 calculate D2E/DX2 analytically ! ! R7 R(2,16) 1.0708 calculate D2E/DX2 analytically ! ! R8 R(3,4) 2.2095 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.3701 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.0743 calculate D2E/DX2 analytically ! ! R11 R(3,15) 1.0708 calculate D2E/DX2 analytically ! ! R12 R(4,7) 1.0708 calculate D2E/DX2 analytically ! ! R13 R(4,8) 1.0737 calculate D2E/DX2 analytically ! ! R14 R(9,10) 1.0745 calculate D2E/DX2 analytically ! ! R15 R(9,11) 1.3944 calculate D2E/DX2 analytically ! ! R16 R(11,12) 1.0745 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 109.1416 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 91.7608 calculate D2E/DX2 analytically ! ! A3 A(2,1,6) 91.027 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 119.9676 calculate D2E/DX2 analytically ! ! A5 A(4,1,6) 119.7541 calculate D2E/DX2 analytically ! ! A6 A(5,1,6) 115.1717 calculate D2E/DX2 analytically ! ! A7 A(1,2,9) 101.5907 calculate D2E/DX2 analytically ! ! A8 A(1,2,14) 103.4316 calculate D2E/DX2 analytically ! ! A9 A(1,2,16) 85.9088 calculate D2E/DX2 analytically ! ! A10 A(9,2,14) 119.9694 calculate D2E/DX2 analytically ! ! A11 A(9,2,16) 120.8156 calculate D2E/DX2 analytically ! ! A12 A(14,2,16) 114.6527 calculate D2E/DX2 analytically ! ! A13 A(4,3,11) 101.5887 calculate D2E/DX2 analytically ! ! A14 A(4,3,13) 103.4284 calculate D2E/DX2 analytically ! ! A15 A(4,3,15) 85.917 calculate D2E/DX2 analytically ! ! A16 A(11,3,13) 119.9612 calculate D2E/DX2 analytically ! ! A17 A(11,3,15) 120.8232 calculate D2E/DX2 analytically ! ! A18 A(13,3,15) 114.653 calculate D2E/DX2 analytically ! ! A19 A(1,4,3) 109.1407 calculate D2E/DX2 analytically ! ! A20 A(1,4,7) 119.9691 calculate D2E/DX2 analytically ! ! A21 A(1,4,8) 119.7543 calculate D2E/DX2 analytically ! ! A22 A(3,4,7) 91.7687 calculate D2E/DX2 analytically ! ! A23 A(3,4,8) 91.0184 calculate D2E/DX2 analytically ! ! A24 A(7,4,8) 115.1704 calculate D2E/DX2 analytically ! ! A25 A(2,9,10) 118.9211 calculate D2E/DX2 analytically ! ! A26 A(2,9,11) 121.4626 calculate D2E/DX2 analytically ! ! A27 A(10,9,11) 118.2758 calculate D2E/DX2 analytically ! ! A28 A(3,11,9) 121.47 calculate D2E/DX2 analytically ! ! A29 A(3,11,12) 118.9158 calculate D2E/DX2 analytically ! ! A30 A(9,11,12) 118.2729 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,9) -50.5708 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,14) -175.5484 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 70.0669 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,9) 72.09 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,14) -52.8876 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) -167.2723 calculate D2E/DX2 analytically ! ! D7 D(6,1,2,9) -172.6864 calculate D2E/DX2 analytically ! ! D8 D(6,1,2,14) 62.336 calculate D2E/DX2 analytically ! ! D9 D(6,1,2,16) -52.0487 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,3) 0.0062 calculate D2E/DX2 analytically ! ! D11 D(2,1,4,7) 103.7658 calculate D2E/DX2 analytically ! ! D12 D(2,1,4,8) -102.7074 calculate D2E/DX2 analytically ! ! D13 D(5,1,4,3) -103.7434 calculate D2E/DX2 analytically ! ! D14 D(5,1,4,7) 0.0163 calculate D2E/DX2 analytically ! ! D15 D(5,1,4,8) 153.543 calculate D2E/DX2 analytically ! ! D16 D(6,1,4,3) 102.7308 calculate D2E/DX2 analytically ! ! D17 D(6,1,4,7) -153.5095 calculate D2E/DX2 analytically ! ! D18 D(6,1,4,8) 0.0173 calculate D2E/DX2 analytically ! ! D19 D(1,2,9,10) -107.7435 calculate D2E/DX2 analytically ! ! D20 D(1,2,9,11) 58.8083 calculate D2E/DX2 analytically ! ! D21 D(14,2,9,10) 5.3347 calculate D2E/DX2 analytically ! ! D22 D(14,2,9,11) 171.8865 calculate D2E/DX2 analytically ! ! D23 D(16,2,9,10) 160.1052 calculate D2E/DX2 analytically ! ! D24 D(16,2,9,11) -33.343 calculate D2E/DX2 analytically ! ! D25 D(11,3,4,1) 50.5556 calculate D2E/DX2 analytically ! ! D26 D(11,3,4,7) -72.11 calculate D2E/DX2 analytically ! ! D27 D(11,3,4,8) 172.6677 calculate D2E/DX2 analytically ! ! D28 D(13,3,4,1) 175.5219 calculate D2E/DX2 analytically ! ! D29 D(13,3,4,7) 52.8563 calculate D2E/DX2 analytically ! ! D30 D(13,3,4,8) -62.366 calculate D2E/DX2 analytically ! ! D31 D(15,3,4,1) -70.0913 calculate D2E/DX2 analytically ! ! D32 D(15,3,4,7) 167.243 calculate D2E/DX2 analytically ! ! D33 D(15,3,4,8) 52.0207 calculate D2E/DX2 analytically ! ! D34 D(4,3,11,9) -58.8036 calculate D2E/DX2 analytically ! ! D35 D(4,3,11,12) 107.7435 calculate D2E/DX2 analytically ! ! D36 D(13,3,11,9) -171.8725 calculate D2E/DX2 analytically ! ! D37 D(13,3,11,12) -5.3254 calculate D2E/DX2 analytically ! ! D38 D(15,3,11,9) 33.3579 calculate D2E/DX2 analytically ! ! D39 D(15,3,11,12) -160.095 calculate D2E/DX2 analytically ! ! D40 D(2,9,11,3) 0.0002 calculate D2E/DX2 analytically ! ! D41 D(2,9,11,12) -166.6304 calculate D2E/DX2 analytically ! ! D42 D(10,9,11,3) 166.6359 calculate D2E/DX2 analytically ! ! D43 D(10,9,11,12) 0.0052 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.508528 -0.687957 -0.302761 2 6 0 0.408420 -1.412377 0.523163 3 6 0 0.408339 1.412373 0.523379 4 6 0 -1.508653 0.687830 -0.302574 5 1 0 -1.354377 -1.222684 -1.217569 6 1 0 -2.056892 -1.220989 0.450972 7 1 0 -1.354861 1.222860 -1.217267 8 1 0 -2.056885 1.220560 0.451466 9 6 0 1.314115 -0.697174 -0.215246 10 1 0 1.889446 -1.206063 -0.966564 11 6 0 1.314044 0.697237 -0.215117 12 1 0 1.889273 1.206275 -0.966416 13 1 0 0.343279 2.478307 0.406707 14 1 0 0.343404 -2.478332 0.406650 15 1 0 0.054428 1.043621 1.464308 16 1 0 0.054407 -1.043496 1.464003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.209440 0.000000 3 C 2.961127 2.824750 0.000000 4 C 1.375787 2.961061 2.209529 0.000000 5 H 1.070780 2.484670 3.616849 2.123931 0.000000 6 H 1.073750 2.473783 3.607936 2.124144 1.810404 7 H 2.123948 3.617006 2.484883 1.070781 2.445544 8 H 2.124145 3.607662 2.473720 1.073748 3.041158 9 C 2.824014 1.370054 2.411677 3.145454 2.898562 10 H 3.500756 2.110757 3.357055 3.946491 3.253562 11 C 3.145371 2.411573 1.370072 2.824067 3.436783 12 H 3.946341 3.356950 2.110718 3.500768 4.060072 13 H 3.736009 3.892972 1.074273 2.671805 4.383794 14 H 2.671770 1.074272 3.892997 3.735999 2.664056 15 H 2.926384 2.653864 1.070783 2.385724 3.783297 16 H 2.385504 1.070784 2.653551 2.925994 3.034405 6 7 8 9 10 6 H 0.000000 7 H 3.041096 0.000000 8 H 2.441549 1.810391 0.000000 9 C 3.475905 3.437151 3.935206 0.000000 10 H 4.193235 4.060548 4.844877 1.074455 0.000000 11 C 3.935286 2.898903 3.475825 1.394411 2.125632 12 H 4.844875 3.253861 4.193180 2.125602 2.412338 13 H 4.409940 2.664042 2.710114 3.378318 4.225056 14 H 2.710036 4.384065 4.409670 2.121687 2.427886 15 H 3.257757 3.034645 2.348360 2.727284 3.786491 16 H 2.348471 3.783069 3.257104 2.127600 3.049829 11 12 13 14 15 11 C 0.000000 12 H 1.074457 0.000000 13 H 2.121618 2.427680 0.000000 14 H 3.378309 4.225086 4.956639 0.000000 15 H 2.127694 3.049841 1.805624 3.688672 0.000000 16 H 2.726954 3.786178 3.688417 1.805622 2.087117 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 -1.529609 -0.687925 -0.230391 2 6 0 0.427908 -1.412333 0.494168 3 6 0 0.427926 1.412417 0.494104 4 6 0 -1.529682 0.687862 -0.230335 5 1 0 -1.423554 -1.222749 -1.151958 6 1 0 -2.037798 -1.220863 0.551058 7 1 0 -1.423947 1.222795 -1.151877 8 1 0 -2.037690 1.220686 0.551305 9 6 0 1.293746 -0.697236 -0.290693 10 1 0 1.828960 -1.206220 -1.071036 11 6 0 1.293725 0.697175 -0.290701 12 1 0 1.828869 1.206119 -1.071122 13 1 0 0.356882 2.478342 0.380889 14 1 0 0.356851 -2.478297 0.381324 15 1 0 0.123724 1.043771 1.452299 16 1 0 0.123622 -1.043346 1.452206 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4457234 3.6241989 2.3548096 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 227.5599467275 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 checkpoint file: C:\Users\Keir\Dropbox\Physical Computational\Diels Alder\ethenebutadienefreezetsHF.chk 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) = -231.603208521 A.U. after 1 cycles Convg = 0.6848D-09 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4652204. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.90D+01 3.38D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 2.86D+00 4.56D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.91D-01 1.33D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 4.10D-03 3.08D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 1.71D-04 5.86D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 3.02D-05 2.15D-03. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 2.48D-06 5.85D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.98D-08 4.07D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 2.76D-09 1.35D-05. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 2.12D-10 2.79D-06. 2 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 3.62D-12 4.78D-07. 1 vectors produced by pass 11 Test12= 3.91D-14 3.33D-08 XBig12= 5.44D-14 5.16D-08. Inverted reduced A of dimension 32 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.67D-02 1.03D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.34D-03 1.98D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.86D-05 1.11D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-07 7.53D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.82D-10 4.17D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.37D-12 2.75D-07. 29 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.32D-14 1.85D-08. Inverted reduced A of dimension 299 with in-core refinement. Isotropic polarizability for W= 0.000000 61.68 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** 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 -- -11.17188 -11.17141 -11.16234 -11.16210 -11.15595 Alpha occ. eigenvalues -- -11.15554 -1.09753 -1.01493 -0.97890 -0.84878 Alpha occ. eigenvalues -- -0.79315 -0.71238 -0.67580 -0.63969 -0.59518 Alpha occ. eigenvalues -- -0.56720 -0.56497 -0.51450 -0.50040 -0.48109 Alpha occ. eigenvalues -- -0.47760 -0.30291 -0.30088 Alpha virt. eigenvalues -- 0.14241 0.17297 0.26626 0.28093 0.31646 Alpha virt. eigenvalues -- 0.32854 0.33397 0.33555 0.35655 0.39609 Alpha virt. eigenvalues -- 0.39622 0.43803 0.44671 0.49570 0.53398 Alpha virt. eigenvalues -- 0.60227 0.66366 0.83946 0.88185 0.92840 Alpha virt. eigenvalues -- 0.97467 1.00371 1.00714 1.02725 1.06612 Alpha virt. eigenvalues -- 1.08578 1.08644 1.10664 1.12709 1.18704 Alpha virt. eigenvalues -- 1.20796 1.30189 1.31992 1.32450 1.33319 Alpha virt. eigenvalues -- 1.37293 1.38085 1.39955 1.42615 1.44082 Alpha virt. eigenvalues -- 1.47232 1.52613 1.57271 1.63124 1.67557 Alpha virt. eigenvalues -- 1.78625 1.88045 1.92908 2.21312 2.29900 Alpha virt. eigenvalues -- 2.77305 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.343658 0.057201 -0.016157 0.439374 0.396639 0.392415 2 C 0.057201 5.308030 -0.029712 -0.016162 -0.010068 -0.010772 3 C -0.016157 -0.029712 5.307990 0.057216 0.000842 0.001090 4 C 0.439374 -0.016162 0.057216 5.343600 -0.046172 -0.049509 5 H 0.396639 -0.010068 0.000842 -0.046172 0.461738 -0.024566 6 H 0.392415 -0.010772 0.001090 -0.049509 -0.024566 0.478571 7 H -0.046170 0.000842 -0.010062 0.396644 -0.002520 0.002165 8 H -0.049511 0.001090 -0.010771 0.392410 0.002165 -0.002416 9 C -0.028705 0.464809 -0.101933 -0.023497 -0.003437 0.000490 10 H 0.000678 -0.038979 0.002420 -0.000030 0.000068 -0.000006 11 C -0.023502 -0.101963 0.464824 -0.028698 0.000718 0.000116 12 H -0.000030 0.002421 -0.038988 0.000679 0.000006 0.000001 13 H 0.000407 0.000195 0.391033 -0.005137 -0.000011 -0.000009 14 H -0.005138 0.391031 0.000195 0.000407 -0.000223 -0.000034 15 H -0.004676 -0.000050 0.400309 -0.018147 0.000012 0.000160 16 H -0.018159 0.400322 -0.000050 -0.004680 0.000591 -0.001611 7 8 9 10 11 12 1 C -0.046170 -0.049511 -0.028705 0.000678 -0.023502 -0.000030 2 C 0.000842 0.001090 0.464809 -0.038979 -0.101963 0.002421 3 C -0.010062 -0.010771 -0.101933 0.002420 0.464824 -0.038988 4 C 0.396644 0.392410 -0.023497 -0.000030 -0.028698 0.000679 5 H -0.002520 0.002165 -0.003437 0.000068 0.000718 0.000006 6 H 0.002165 -0.002416 0.000490 -0.000006 0.000116 0.000001 7 H 0.461737 -0.024569 0.000717 0.000006 -0.003437 0.000067 8 H -0.024569 0.478589 0.000116 0.000001 0.000491 -0.000007 9 C 0.000717 0.000116 5.237784 0.406083 0.426765 -0.038924 10 H 0.000006 0.000001 0.406083 0.451153 -0.038915 -0.001634 11 C -0.003437 0.000491 0.426765 -0.038915 5.237741 0.406085 12 H 0.000067 -0.000007 -0.038924 -0.001634 0.406085 0.451177 13 H -0.000222 -0.000034 0.003348 -0.000044 -0.046100 -0.002545 14 H -0.000011 -0.000009 -0.046087 -0.002543 0.003348 -0.000044 15 H 0.000590 -0.001609 0.000362 0.000042 -0.053646 0.001903 16 H 0.000012 0.000160 -0.053662 0.001903 0.000361 0.000042 13 14 15 16 1 C 0.000407 -0.005138 -0.004676 -0.018159 2 C 0.000195 0.391031 -0.000050 0.400322 3 C 0.391033 0.000195 0.400309 -0.000050 4 C -0.005137 0.000407 -0.018147 -0.004680 5 H -0.000011 -0.000223 0.000012 0.000591 6 H -0.000009 -0.000034 0.000160 -0.001611 7 H -0.000222 -0.000011 0.000590 0.000012 8 H -0.000034 -0.000009 -0.001609 0.000160 9 C 0.003348 -0.046087 0.000362 -0.053662 10 H -0.000044 -0.002543 0.000042 0.001903 11 C -0.046100 0.003348 -0.053646 0.000361 12 H -0.002545 -0.000044 0.001903 0.000042 13 H 0.470307 -0.000001 -0.024171 -0.000035 14 H -0.000001 0.470293 -0.000035 -0.024169 15 H -0.024171 -0.000035 0.464872 0.004267 16 H -0.000035 -0.024169 0.004267 0.464879 Mulliken atomic charges: 1 1 C -0.438326 2 C -0.418235 3 C -0.418244 4 C -0.438300 5 H 0.224220 6 H 0.213916 7 H 0.224213 8 H 0.213903 9 C -0.244228 10 H 0.219798 11 C -0.244189 12 H 0.219790 13 H 0.213018 14 H 0.213019 15 H 0.229817 16 H 0.229828 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.000190 2 C 0.024612 3 C 0.024591 4 C -0.000184 9 C -0.024431 11 C -0.024399 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.048067 2 C 0.065752 3 C 0.065752 4 C -0.048013 5 H 0.009083 6 H 0.023919 7 H 0.009086 8 H 0.023902 9 C -0.109177 10 H 0.029514 11 C -0.109183 12 H 0.029492 13 H 0.016406 14 H 0.016422 15 H 0.012567 16 H 0.012545 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.015065 2 C 0.094719 3 C 0.094725 4 C -0.015025 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C -0.079663 10 H 0.000000 11 C -0.079691 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 597.2012 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5725 Y= 0.0000 Z= 0.0643 Tot= 0.5761 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4385 YY= -35.8804 ZZ= -37.4475 XY= -0.0003 XZ= -3.1312 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.8497 YY= 2.7084 ZZ= 1.1413 XY= -0.0003 XZ= -3.1312 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.6024 YYY= -0.0008 ZZZ= 0.4206 XYY= -1.5830 XXY= -0.0009 XXZ= -2.4909 XZZ= -1.1413 YZZ= 0.0010 YYZ= -1.1540 XYZ= 0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -423.1307 YYYY= -301.8251 ZZZZ= -99.5653 XXXY= -0.0010 XXXZ= -20.6163 YYYX= -0.0013 YYYZ= -0.0040 ZZZX= -4.3667 ZZZY= 0.0020 XXYY= -119.1794 XXZZ= -80.1991 YYZZ= -69.6649 XXYZ= -0.0013 YYXZ= -5.4940 ZZXY= -0.0012 N-N= 2.275599467275D+02 E-N=-9.934206069590D+02 KE= 2.311845246195D+02 Exact polarizability: 65.864 -0.001 73.830 -7.843 0.000 45.334 Approx polarizability: 63.461 -0.002 72.906 -9.112 0.000 42.215 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -818.4644 -5.6510 -3.8406 -0.0005 -0.0004 0.0005 Low frequencies --- 3.0540 166.2043 284.3641 ****** 1 imaginary frequencies (negative Signs) ****** Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -818.4644 166.2039 284.3641 Red. masses -- 7.0080 2.0102 4.4046 Frc consts -- 2.7659 0.0327 0.2098 IR Inten -- 9.3064 0.6925 1.1458 Raman Activ -- 185.7915 0.1523 5.9194 Depolar (P) -- 0.4423 0.7500 0.7500 Depolar (U) -- 0.6133 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.32 0.14 -0.11 -0.07 0.02 0.17 0.06 -0.19 0.07 2 6 0.33 -0.09 0.08 0.05 -0.04 -0.06 -0.24 0.15 -0.09 3 6 0.33 0.09 0.08 -0.05 -0.04 0.06 0.24 0.15 0.09 4 6 -0.32 -0.14 -0.11 0.07 0.02 -0.17 -0.06 -0.19 -0.07 5 1 0.20 -0.02 0.05 -0.21 -0.23 0.30 -0.04 -0.26 0.09 6 1 0.20 -0.04 0.09 -0.04 0.27 0.36 0.03 -0.13 0.11 7 1 0.20 0.02 0.05 0.21 -0.23 -0.30 0.04 -0.26 -0.09 8 1 0.20 0.04 0.09 0.04 0.27 -0.36 -0.03 -0.13 -0.11 9 6 -0.02 -0.10 0.04 0.01 0.02 -0.05 -0.12 0.05 -0.06 10 1 -0.12 0.00 -0.09 0.00 0.09 -0.10 -0.23 0.02 -0.11 11 6 -0.02 0.10 0.04 -0.01 0.02 0.05 0.12 0.05 0.06 12 1 -0.12 0.00 -0.09 0.00 0.09 0.10 0.23 0.02 0.11 13 1 0.11 0.06 0.02 -0.05 -0.03 0.14 0.35 0.16 0.11 14 1 0.11 -0.06 0.02 0.05 -0.03 -0.14 -0.35 0.16 -0.11 15 1 -0.24 -0.08 -0.18 -0.10 -0.12 0.02 0.06 0.12 0.02 16 1 -0.24 0.08 -0.18 0.10 -0.12 -0.02 -0.06 0.12 -0.02 4 5 6 A A A Frequencies -- 324.5406 427.1112 476.3212 Red. masses -- 2.7560 2.5593 2.6366 Frc consts -- 0.1710 0.2751 0.3524 IR Inten -- 0.5640 0.2511 2.9903 Raman Activ -- 10.2449 8.2636 7.0881 Depolar (P) -- 0.6211 0.7171 0.7500 Depolar (U) -- 0.7663 0.8353 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.00 -0.07 -0.08 0.00 -0.01 0.22 0.08 0.06 2 6 0.04 0.04 0.16 -0.01 0.22 0.03 0.04 -0.03 0.03 3 6 0.04 -0.04 0.16 -0.01 -0.22 0.03 -0.04 -0.03 -0.03 4 6 0.11 0.00 -0.07 -0.08 0.00 -0.01 -0.22 0.08 -0.06 5 1 0.27 0.00 -0.05 -0.09 -0.01 -0.01 0.33 0.07 0.09 6 1 0.00 0.00 -0.15 -0.05 -0.01 0.01 0.29 0.01 0.05 7 1 0.27 0.00 -0.05 -0.09 0.01 -0.01 -0.33 0.07 -0.09 8 1 0.00 0.00 -0.15 -0.05 0.01 0.01 -0.29 0.01 -0.05 9 6 -0.16 0.00 -0.09 0.10 0.00 -0.06 -0.05 -0.05 -0.07 10 1 -0.37 -0.03 -0.22 0.16 -0.12 0.07 -0.21 -0.02 -0.21 11 6 -0.16 0.00 -0.09 0.10 0.00 -0.06 0.05 -0.05 0.07 12 1 -0.37 0.03 -0.22 0.16 0.12 0.07 0.21 -0.02 0.21 13 1 0.03 -0.03 0.28 -0.04 -0.20 0.33 0.14 -0.01 0.05 14 1 0.03 0.03 0.28 -0.04 0.20 0.33 -0.14 -0.01 -0.05 15 1 0.14 -0.14 0.15 0.00 -0.47 -0.06 -0.30 -0.05 -0.13 16 1 0.14 0.14 0.15 0.00 0.47 -0.06 0.30 -0.05 0.13 7 8 9 A A A Frequencies -- 567.4548 668.8198 730.6699 Red. masses -- 2.6449 2.0080 1.1031 Frc consts -- 0.5018 0.5292 0.3470 IR Inten -- 0.5532 0.2289 4.0989 Raman Activ -- 6.5009 1.1969 15.1506 Depolar (P) -- 0.7500 0.7500 0.5991 Depolar (U) -- 0.8571 0.8571 0.7493 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.04 0.06 0.00 0.00 0.00 0.03 0.01 -0.05 2 6 -0.09 -0.02 -0.09 -0.02 -0.07 0.07 0.00 0.00 0.01 3 6 0.09 -0.02 0.09 0.02 -0.07 -0.07 0.00 0.00 0.01 4 6 -0.12 0.04 -0.06 0.00 0.00 0.00 0.03 -0.01 -0.05 5 1 0.09 0.00 0.08 0.03 0.00 0.00 -0.43 -0.09 -0.05 6 1 0.14 0.05 0.08 -0.03 -0.01 -0.03 0.45 0.09 0.27 7 1 -0.09 0.00 -0.08 -0.03 0.00 0.00 -0.43 0.09 -0.05 8 1 -0.14 0.05 -0.08 0.03 -0.01 0.03 0.45 -0.09 0.27 9 6 0.13 0.00 0.14 -0.11 0.11 0.10 -0.02 0.00 0.02 10 1 0.37 -0.05 0.34 -0.24 0.02 0.07 -0.04 0.00 0.01 11 6 -0.13 0.00 -0.14 0.11 0.11 -0.10 -0.02 0.00 0.02 12 1 -0.37 -0.05 -0.34 0.24 0.02 -0.07 -0.04 0.00 0.01 13 1 -0.01 -0.03 0.15 -0.11 -0.04 0.33 0.00 0.00 0.06 14 1 0.01 -0.03 -0.15 0.11 -0.04 -0.33 0.00 0.00 0.06 15 1 0.28 -0.14 0.10 0.06 -0.47 -0.22 -0.05 -0.05 -0.02 16 1 -0.28 -0.14 -0.10 -0.06 -0.47 0.22 -0.05 0.05 -0.02 10 11 12 A A A Frequencies -- 789.5196 867.8657 896.3396 Red. masses -- 1.2068 1.2973 1.4426 Frc consts -- 0.4432 0.5757 0.6829 IR Inten -- 45.8414 0.7241 1.1301 Raman Activ -- 9.6511 107.6009 4.5572 Depolar (P) -- 0.6668 0.2148 0.7500 Depolar (U) -- 0.8001 0.3536 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.01 0.05 0.06 0.04 -0.04 -0.02 -0.01 2 6 -0.01 0.05 0.00 -0.02 0.02 -0.05 0.02 0.04 0.02 3 6 -0.01 -0.05 0.00 -0.02 -0.02 -0.05 -0.02 0.04 -0.02 4 6 -0.01 -0.01 -0.01 0.05 -0.06 0.04 0.04 -0.02 0.01 5 1 0.02 0.00 0.00 0.38 0.06 0.09 0.01 0.02 -0.03 6 1 0.06 -0.01 0.02 0.27 -0.09 0.07 -0.11 -0.02 -0.05 7 1 0.02 0.00 0.00 0.38 -0.06 0.09 -0.01 0.02 0.03 8 1 0.06 0.01 0.02 0.27 0.09 0.07 0.11 -0.02 0.05 9 6 0.06 -0.01 0.04 -0.04 -0.04 0.01 0.11 -0.03 0.05 10 1 -0.37 0.04 -0.28 0.04 -0.04 0.07 -0.09 0.01 -0.12 11 6 0.06 0.01 0.04 -0.04 0.04 0.01 -0.11 -0.03 -0.05 12 1 -0.37 -0.04 -0.28 0.04 0.04 0.07 0.09 0.01 0.12 13 1 -0.36 -0.11 -0.29 -0.24 -0.04 -0.04 0.44 0.11 0.32 14 1 -0.36 0.11 -0.29 -0.24 0.04 -0.04 -0.44 0.11 -0.32 15 1 0.14 0.09 0.11 -0.32 -0.17 -0.21 -0.29 -0.13 -0.18 16 1 0.14 -0.09 0.11 -0.32 0.17 -0.21 0.29 -0.13 0.18 13 14 15 A A A Frequencies -- 966.6224 1045.2385 1090.2813 Red. masses -- 1.0262 1.7373 1.2144 Frc consts -- 0.5649 1.1183 0.8505 IR Inten -- 0.4605 16.8630 18.7830 Raman Activ -- 7.3665 11.2869 6.5036 Depolar (P) -- 0.6250 0.0495 0.1016 Depolar (U) -- 0.7693 0.0944 0.1845 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.02 -0.01 0.01 -0.01 -0.01 0.00 -0.02 2 6 0.00 0.00 0.00 0.04 0.13 0.00 0.01 -0.02 0.06 3 6 0.00 0.00 0.00 0.04 -0.13 0.00 0.01 0.02 0.06 4 6 0.01 -0.01 -0.02 -0.01 -0.01 -0.01 -0.01 0.00 -0.02 5 1 0.09 -0.42 0.25 0.10 -0.04 0.04 0.00 0.00 -0.01 6 1 -0.18 0.43 0.15 0.10 -0.01 0.05 0.07 -0.03 0.02 7 1 0.09 0.42 0.25 0.10 0.04 0.04 0.00 0.00 -0.01 8 1 -0.18 -0.43 0.15 0.10 0.01 0.05 0.07 0.03 0.02 9 6 0.00 -0.01 0.00 -0.07 0.10 0.01 -0.02 -0.03 -0.06 10 1 0.02 -0.01 0.01 0.07 0.01 0.18 0.35 -0.14 0.26 11 6 0.00 0.01 0.00 -0.07 -0.10 0.01 -0.02 0.03 -0.06 12 1 0.02 0.01 0.01 0.07 -0.01 0.18 0.35 0.14 0.26 13 1 -0.06 -0.01 -0.02 0.33 -0.15 -0.42 -0.38 -0.03 -0.18 14 1 -0.06 0.01 -0.02 0.33 0.15 -0.42 -0.39 0.03 -0.18 15 1 -0.04 -0.01 -0.02 -0.10 0.27 0.10 0.23 0.10 0.17 16 1 -0.04 0.01 -0.02 -0.10 -0.27 0.10 0.23 -0.10 0.17 16 17 18 A A A Frequencies -- 1097.8963 1115.9506 1145.8840 Red. masses -- 1.1650 1.1516 1.2005 Frc consts -- 0.8273 0.8449 0.9287 IR Inten -- 16.0072 0.6319 12.5366 Raman Activ -- 1.8820 0.4143 0.8665 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.01 -0.04 -0.04 0.00 0.05 0.02 -0.01 -0.02 2 6 0.05 0.00 0.02 0.01 0.00 0.00 0.01 0.02 0.02 3 6 -0.05 0.00 -0.02 -0.01 0.00 0.00 -0.01 0.02 -0.02 4 6 0.05 0.01 0.04 0.04 0.00 -0.05 -0.02 -0.01 0.02 5 1 0.12 -0.11 0.06 0.54 0.00 0.12 -0.25 0.01 -0.07 6 1 0.44 -0.08 0.21 -0.28 -0.07 -0.16 0.08 0.02 0.04 7 1 -0.12 -0.11 -0.06 -0.54 0.00 -0.12 0.25 0.01 0.07 8 1 -0.44 -0.08 -0.21 0.28 -0.07 0.16 -0.08 0.02 -0.04 9 6 -0.02 0.00 0.00 -0.03 0.00 -0.04 -0.06 0.00 -0.06 10 1 -0.03 -0.04 0.02 0.20 -0.02 0.14 0.43 -0.09 0.34 11 6 0.02 0.00 0.00 0.03 0.00 0.04 0.06 0.00 0.06 12 1 0.03 -0.04 -0.02 -0.20 -0.02 -0.14 -0.43 -0.09 -0.34 13 1 0.27 0.04 0.16 0.09 0.02 0.08 0.12 0.04 0.14 14 1 -0.27 0.04 -0.16 -0.09 0.02 -0.08 -0.12 0.04 -0.14 15 1 0.30 0.07 0.13 0.06 0.00 0.02 -0.20 -0.09 -0.13 16 1 -0.30 0.07 -0.13 -0.06 0.00 -0.02 0.20 -0.09 0.13 19 20 21 A A A Frequencies -- 1176.2887 1176.5619 1213.3404 Red. masses -- 1.3112 1.1834 1.4730 Frc consts -- 1.0689 0.9651 1.2776 IR Inten -- 0.6580 59.1899 1.0155 Raman Activ -- 0.7632 1.2862 12.8905 Depolar (P) -- 0.7468 0.5382 0.1318 Depolar (U) -- 0.8551 0.6998 0.2329 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.02 -0.03 0.05 0.01 0.03 0.02 0.01 0.01 2 6 -0.06 0.02 -0.03 0.05 0.00 0.05 0.07 0.01 -0.04 3 6 0.07 0.02 0.04 0.04 -0.01 0.04 0.07 -0.01 -0.04 4 6 0.08 0.02 0.03 0.04 -0.01 0.02 0.02 -0.01 0.01 5 1 0.23 -0.06 0.06 -0.33 0.15 -0.10 -0.12 0.06 -0.05 6 1 0.29 -0.10 0.12 -0.30 0.11 -0.13 -0.14 0.06 -0.06 7 1 -0.29 -0.09 -0.08 -0.29 -0.13 -0.09 -0.12 -0.06 -0.05 8 1 -0.34 -0.11 -0.14 -0.25 -0.10 -0.10 -0.14 -0.06 -0.06 9 6 0.01 -0.02 0.01 0.00 -0.01 -0.03 -0.07 0.08 0.05 10 1 0.02 -0.04 0.04 -0.05 -0.14 0.02 0.17 0.46 -0.02 11 6 -0.01 -0.01 -0.02 0.01 0.01 -0.02 -0.07 -0.08 0.05 12 1 -0.03 -0.02 -0.03 -0.05 0.14 0.02 0.17 -0.46 -0.02 13 1 -0.29 -0.03 -0.12 -0.11 -0.04 -0.16 -0.28 -0.04 0.01 14 1 0.27 -0.02 0.08 -0.16 0.05 -0.18 -0.28 0.04 0.01 15 1 -0.43 -0.08 -0.17 -0.39 0.03 -0.09 0.17 -0.26 -0.11 16 1 0.35 -0.09 0.15 -0.46 -0.02 -0.12 0.17 0.26 -0.11 22 23 24 A A A Frequencies -- 1230.8490 1350.0381 1387.0690 Red. masses -- 1.5185 1.8521 1.5045 Frc consts -- 1.3554 1.9889 1.7054 IR Inten -- 0.4106 0.6823 0.0017 Raman Activ -- 5.5595 41.4551 1.6603 Depolar (P) -- 0.7500 0.1503 0.7500 Depolar (U) -- 0.8571 0.2613 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 0.02 0.17 0.00 0.03 0.00 -0.10 2 6 0.04 0.12 -0.01 -0.02 0.02 -0.05 -0.05 0.01 0.06 3 6 -0.04 0.12 0.01 -0.02 -0.02 -0.05 0.05 0.01 -0.06 4 6 -0.01 0.00 -0.01 0.02 -0.17 0.00 -0.03 0.00 0.10 5 1 -0.02 0.01 0.00 -0.05 0.36 -0.09 0.10 -0.36 0.12 6 1 -0.04 0.01 -0.02 -0.11 0.35 0.02 -0.08 0.34 0.07 7 1 0.02 0.01 0.00 -0.05 -0.36 -0.09 -0.10 -0.36 -0.12 8 1 0.04 0.01 0.02 -0.11 -0.35 0.02 0.08 0.34 -0.07 9 6 0.01 -0.08 -0.03 -0.02 -0.05 0.03 0.04 -0.01 -0.06 10 1 -0.15 -0.34 0.03 -0.06 -0.20 0.11 0.15 0.24 -0.16 11 6 -0.01 -0.08 0.03 -0.02 0.05 0.03 -0.04 -0.01 0.06 12 1 0.15 -0.34 -0.03 -0.06 0.20 0.11 -0.15 0.24 0.16 13 1 -0.39 0.13 0.31 0.15 0.00 0.03 -0.06 0.00 -0.02 14 1 0.39 0.13 -0.31 0.15 0.00 0.03 0.06 0.00 0.02 15 1 0.21 -0.18 -0.01 0.32 -0.01 0.07 0.17 -0.21 -0.11 16 1 -0.21 -0.18 0.01 0.32 0.01 0.07 -0.17 -0.21 0.11 25 26 27 A A A Frequencies -- 1401.3765 1438.6420 1597.4175 Red. masses -- 1.4770 1.5605 1.2301 Frc consts -- 1.7090 1.9030 1.8494 IR Inten -- 0.0240 0.4892 2.9612 Raman Activ -- 4.8148 5.4850 5.3680 Depolar (P) -- 0.7500 0.3083 0.7500 Depolar (U) -- 0.8571 0.4713 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.08 -0.01 0.09 -0.01 0.00 0.00 0.00 2 6 -0.05 0.01 0.07 -0.06 -0.01 0.07 0.01 0.00 -0.02 3 6 0.05 0.01 -0.07 -0.06 0.01 0.07 -0.01 0.00 0.02 4 6 0.03 0.00 -0.08 -0.01 -0.09 -0.01 0.00 0.00 0.00 5 1 -0.08 0.30 -0.10 0.09 0.16 -0.02 0.01 0.01 0.00 6 1 0.17 -0.34 -0.03 0.07 0.16 0.08 0.01 0.00 0.01 7 1 0.08 0.30 0.10 0.09 -0.16 -0.02 -0.01 0.01 0.00 8 1 -0.17 -0.34 0.03 0.07 -0.16 0.08 -0.01 0.00 -0.01 9 6 0.04 -0.01 -0.07 0.06 0.04 -0.07 0.05 0.06 -0.06 10 1 0.16 0.27 -0.17 0.21 0.44 -0.23 -0.13 -0.37 0.10 11 6 -0.04 -0.01 0.07 0.06 -0.04 -0.07 -0.05 0.06 0.06 12 1 -0.16 0.27 0.17 0.21 -0.44 -0.23 0.13 -0.37 -0.10 13 1 -0.06 0.00 -0.01 0.02 0.03 0.08 0.20 -0.04 -0.38 14 1 0.06 0.00 0.01 0.02 -0.03 0.08 -0.20 -0.04 0.38 15 1 0.21 -0.21 -0.11 -0.22 0.21 0.11 0.10 -0.34 -0.09 16 1 -0.21 -0.21 0.11 -0.22 -0.21 0.11 -0.10 -0.34 0.09 28 29 30 A A A Frequencies -- 1633.1274 1634.1309 1690.4793 Red. masses -- 1.1065 1.8256 1.2488 Frc consts -- 1.7388 2.8723 2.1027 IR Inten -- 2.7772 7.5440 3.7047 Raman Activ -- 4.4680 11.7868 12.2539 Depolar (P) -- 0.7500 0.4577 0.5173 Depolar (U) -- 0.8571 0.6280 0.6819 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.07 0.00 -0.02 -0.01 -0.01 0.02 0.08 0.01 2 6 0.00 0.00 0.00 0.03 -0.04 -0.02 0.02 0.04 -0.04 3 6 0.00 0.00 0.00 0.03 0.04 -0.02 0.02 -0.04 -0.04 4 6 -0.01 0.07 0.00 -0.02 0.01 -0.01 0.02 -0.08 0.01 5 1 -0.19 -0.40 0.24 0.13 0.15 -0.07 -0.17 -0.26 0.18 6 1 -0.01 -0.38 -0.31 0.05 0.15 0.14 -0.02 -0.25 -0.25 7 1 0.19 -0.40 -0.24 0.13 -0.15 -0.07 -0.17 0.26 0.18 8 1 0.01 -0.38 0.31 0.05 -0.15 0.14 -0.02 0.25 -0.25 9 6 0.00 0.00 0.00 0.03 0.18 -0.02 -0.01 -0.01 0.01 10 1 -0.01 -0.01 0.00 -0.20 -0.31 0.16 0.01 0.02 0.01 11 6 0.00 0.00 0.00 0.03 -0.18 -0.02 -0.01 0.01 0.01 12 1 0.01 -0.01 0.00 -0.20 0.31 0.16 0.01 -0.02 0.01 13 1 0.01 0.00 0.00 -0.26 0.06 0.33 -0.13 0.00 0.31 14 1 -0.01 0.00 0.00 -0.26 -0.06 0.33 -0.13 0.00 0.31 15 1 0.00 0.00 0.00 -0.07 0.16 0.00 -0.04 0.34 0.09 16 1 0.00 0.00 0.00 -0.07 -0.16 0.00 -0.04 -0.34 0.09 31 32 33 A A A Frequencies -- 1724.8425 1736.2169 3315.7771 Red. masses -- 1.8404 2.0122 1.0594 Frc consts -- 3.2260 3.5738 6.8623 IR Inten -- 2.7500 2.7281 1.9269 Raman Activ -- 16.6342 9.1909 7.5336 Depolar (P) -- 0.7306 0.7500 0.7500 Depolar (U) -- 0.8443 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.12 0.00 0.00 0.00 0.00 0.01 0.03 -0.01 2 6 0.05 0.07 -0.05 0.08 0.09 -0.09 -0.01 -0.02 0.01 3 6 0.05 -0.07 -0.05 -0.08 0.08 0.09 0.01 -0.02 -0.01 4 6 0.00 0.12 0.00 0.00 0.00 0.00 -0.01 0.03 0.01 5 1 0.11 0.23 -0.19 -0.01 0.00 0.00 0.04 -0.14 -0.25 6 1 -0.04 0.22 0.22 -0.02 0.00 -0.01 -0.21 -0.22 0.34 7 1 0.11 -0.23 -0.19 0.01 0.00 0.00 -0.04 -0.14 0.25 8 1 -0.04 -0.22 0.22 0.02 0.00 0.01 0.21 -0.22 -0.34 9 6 -0.04 -0.11 0.03 -0.09 -0.09 0.09 -0.01 0.01 0.02 10 1 0.07 0.12 -0.04 0.10 0.36 -0.06 0.15 -0.14 -0.21 11 6 -0.04 0.11 0.03 0.09 -0.09 -0.09 0.01 0.01 -0.02 12 1 0.08 -0.12 -0.04 -0.10 0.36 0.05 -0.15 -0.14 0.21 13 1 -0.10 -0.05 0.26 0.16 0.07 -0.34 -0.02 0.29 -0.04 14 1 -0.10 0.05 0.26 -0.16 0.07 0.34 0.02 0.29 0.04 15 1 -0.07 0.38 0.09 0.07 -0.39 -0.05 -0.05 -0.07 0.16 16 1 -0.07 -0.38 0.09 -0.07 -0.39 0.05 0.05 -0.07 -0.16 34 35 36 A A A Frequencies -- 3319.3983 3323.7069 3331.8507 Red. masses -- 1.0707 1.0626 1.0704 Frc consts -- 6.9511 6.9162 7.0014 IR Inten -- 0.8204 11.1001 32.0446 Raman Activ -- 73.4006 76.9352 8.0370 Depolar (P) -- 0.7500 0.5743 0.7500 Depolar (U) -- 0.8571 0.7296 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 2 6 0.00 0.02 0.00 0.01 0.04 -0.02 0.01 0.03 -0.02 3 6 0.00 0.02 0.00 0.01 -0.04 -0.02 -0.01 0.03 0.02 4 6 -0.01 0.02 0.01 0.00 0.01 0.00 0.00 0.01 0.00 5 1 0.03 -0.11 -0.20 -0.01 0.05 0.08 0.01 -0.05 -0.09 6 1 -0.16 -0.17 0.26 0.07 0.07 -0.11 -0.07 -0.07 0.11 7 1 -0.03 -0.11 0.20 -0.01 -0.05 0.08 -0.01 -0.05 0.09 8 1 0.16 -0.17 -0.26 0.07 -0.07 -0.11 0.07 -0.07 -0.11 9 6 0.02 -0.02 -0.03 0.01 -0.01 -0.01 -0.02 0.01 0.02 10 1 -0.26 0.24 0.38 -0.13 0.12 0.19 0.18 -0.17 -0.26 11 6 -0.02 -0.02 0.03 0.01 0.01 -0.01 0.02 0.01 -0.02 12 1 0.26 0.24 -0.38 -0.13 -0.12 0.19 -0.18 -0.17 0.26 13 1 0.01 -0.21 0.03 -0.04 0.54 -0.07 0.03 -0.45 0.06 14 1 -0.01 -0.21 -0.03 -0.04 -0.54 -0.07 -0.03 -0.45 -0.06 15 1 0.02 0.02 -0.05 -0.10 -0.13 0.29 0.11 0.13 -0.31 16 1 -0.02 0.02 0.05 -0.10 0.13 0.29 -0.11 0.13 0.31 37 38 39 A A A Frequencies -- 3334.9255 3348.2331 3395.6841 Red. masses -- 1.0654 1.0901 1.1115 Frc consts -- 6.9812 7.2003 7.5514 IR Inten -- 12.9192 14.2448 0.4602 Raman Activ -- 128.0400 227.2915 57.7805 Depolar (P) -- 0.0864 0.1187 0.7500 Depolar (U) -- 0.1591 0.2123 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.05 0.01 0.00 0.00 0.00 0.02 -0.01 -0.06 2 6 0.00 -0.01 0.00 0.01 0.01 -0.02 0.00 0.02 0.02 3 6 0.00 0.01 0.00 0.01 -0.01 -0.02 0.00 0.02 -0.02 4 6 -0.02 0.05 0.01 0.00 0.00 0.00 -0.02 -0.01 0.06 5 1 -0.05 0.19 0.34 0.00 -0.02 -0.04 -0.06 0.29 0.49 6 1 0.26 0.27 -0.41 -0.02 -0.02 0.04 -0.16 -0.17 0.25 7 1 -0.05 -0.19 0.34 0.00 0.02 -0.04 0.06 0.29 -0.49 8 1 0.26 -0.27 -0.41 -0.02 0.02 0.04 0.16 -0.17 -0.25 9 6 -0.01 0.00 0.01 -0.03 0.03 0.04 0.00 0.00 0.00 10 1 0.06 -0.06 -0.09 0.32 -0.30 -0.46 0.02 -0.02 -0.02 11 6 -0.01 0.00 0.01 -0.03 -0.03 0.04 0.00 0.00 0.00 12 1 0.06 0.06 -0.09 0.32 0.30 -0.46 -0.02 -0.02 0.02 13 1 0.01 -0.13 0.01 -0.01 0.19 -0.02 0.01 -0.14 0.01 14 1 0.01 0.13 0.01 -0.01 -0.19 -0.02 -0.01 -0.14 -0.01 15 1 0.01 0.02 -0.04 -0.07 -0.09 0.21 -0.06 -0.06 0.17 16 1 0.01 -0.02 -0.04 -0.07 0.09 0.21 0.06 -0.06 -0.17 40 41 42 A A A Frequencies -- 3408.4155 3409.0784 3425.6672 Red. masses -- 1.1122 1.1119 1.1150 Frc consts -- 7.6130 7.6136 7.7092 IR Inten -- 12.9067 4.7905 20.2219 Raman Activ -- 14.2179 80.9884 37.7708 Depolar (P) -- 0.7500 0.7154 0.6934 Depolar (U) -- 0.8571 0.8341 0.8189 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.02 0.00 0.00 -0.01 -0.02 0.01 0.06 2 6 0.01 -0.05 -0.04 -0.01 0.05 0.04 0.00 0.01 0.01 3 6 -0.01 -0.05 0.04 -0.01 -0.05 0.04 0.00 -0.01 0.01 4 6 -0.01 0.00 0.02 0.00 0.00 -0.01 -0.02 -0.01 0.06 5 1 -0.02 0.09 0.16 -0.02 0.07 0.12 0.06 -0.29 -0.48 6 1 -0.07 -0.07 0.11 -0.03 -0.04 0.05 0.18 0.20 -0.28 7 1 0.02 0.09 -0.16 -0.02 -0.07 0.12 0.06 0.29 -0.48 8 1 0.07 -0.07 -0.11 -0.03 0.04 0.05 0.18 -0.20 -0.28 9 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 10 1 -0.04 0.04 0.06 0.05 -0.05 -0.07 0.01 -0.01 -0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 12 1 0.04 0.04 -0.06 0.05 0.05 -0.07 0.01 0.01 -0.01 13 1 -0.03 0.35 -0.03 -0.03 0.37 -0.04 -0.01 0.08 -0.01 14 1 0.03 0.36 0.03 -0.03 -0.37 -0.04 -0.01 -0.08 -0.01 15 1 0.17 0.19 -0.49 0.17 0.20 -0.50 0.04 0.05 -0.12 16 1 -0.17 0.19 0.49 0.17 -0.20 -0.50 0.04 -0.05 -0.12 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 405.94996 497.96969 766.40642 X 0.99975 0.00000 -0.02224 Y 0.00000 1.00000 0.00000 Z 0.02224 0.00000 0.99975 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21336 0.17393 0.11301 Rotational constants (GHZ): 4.44572 3.62420 2.35481 1 imaginary frequencies ignored. Zero-point vibrational energy 398740.5 (Joules/Mol) 95.30126 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 239.13 409.14 466.94 614.52 685.32 (Kelvin) 816.44 962.28 1051.27 1135.94 1248.66 1289.63 1390.75 1503.86 1568.67 1579.63 1605.60 1648.67 1692.42 1692.81 1745.72 1770.91 1942.40 1995.68 2016.27 2069.88 2298.32 2349.70 2351.15 2432.22 2481.66 2498.03 4770.66 4775.87 4782.07 4793.78 4798.21 4817.35 4885.63 4903.94 4904.90 4928.76 Zero-point correction= 0.151872 (Hartree/Particle) Thermal correction to Energy= 0.157561 Thermal correction to Enthalpy= 0.158505 Thermal correction to Gibbs Free Energy= 0.122931 Sum of electronic and zero-point Energies= -231.451336 Sum of electronic and thermal Energies= -231.445648 Sum of electronic and thermal Enthalpies= -231.444704 Sum of electronic and thermal Free Energies= -231.480278 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.871 21.703 74.872 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.541 Vibrational 97.093 15.742 9.202 Vibration 1 0.624 1.884 2.478 Vibration 2 0.683 1.703 1.507 Vibration 3 0.709 1.626 1.287 Vibration 4 0.789 1.411 0.868 Vibration 5 0.833 1.303 0.720 Vibration 6 0.923 1.102 0.509 Q Log10(Q) Ln(Q) Total Bot 0.285652D-56 -56.544163 -130.197746 Total V=0 0.205145D+14 13.312062 30.652155 Vib (Bot) 0.693628D-69 -69.158874 -159.244192 Vib (Bot) 1 0.121401D+01 0.084222 0.193928 Vib (Bot) 2 0.674545D+00 -0.170989 -0.393716 Vib (Bot) 3 0.577646D+00 -0.238338 -0.548793 Vib (Bot) 4 0.408865D+00 -0.388420 -0.894371 Vib (Bot) 5 0.352227D+00 -0.453177 -1.043478 Vib (Bot) 6 0.271902D+00 -0.565587 -1.302313 Vib (V=0) 0.498139D+01 0.697351 1.605709 Vib (V=0) 1 0.181294D+01 0.258384 0.594951 Vib (V=0) 2 0.133965D+01 0.126991 0.292408 Vib (V=0) 3 0.126399D+01 0.101742 0.234271 Vib (V=0) 4 0.114589D+01 0.059142 0.136179 Vib (V=0) 5 0.111161D+01 0.045952 0.105807 Vib (V=0) 6 0.106915D+01 0.029038 0.066863 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.140901D+06 5.148914 11.855812 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011355 -0.000099615 -0.000002354 2 6 0.000005936 0.000023999 -0.000011387 3 6 0.000020214 -0.000027679 -0.000042564 4 6 0.000014178 0.000101947 0.000013452 5 1 -0.000012609 -0.000021087 -0.000005596 6 1 0.000007038 -0.000015112 0.000008993 7 1 0.000009001 0.000022798 -0.000000312 8 1 -0.000010371 0.000011113 0.000002006 9 6 -0.000035444 -0.000019220 0.000024823 10 1 0.000011918 -0.000010663 0.000004344 11 6 -0.000036414 0.000032357 0.000010339 12 1 0.000013321 0.000011438 0.000003850 13 1 -0.000000939 0.000011994 -0.000002665 14 1 0.000000108 -0.000009630 -0.000012697 15 1 -0.000001513 0.000002177 0.000001748 16 1 0.000004223 -0.000014817 0.000008021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000101947 RMS 0.000025991 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000130222 RMS 0.000016662 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.07234 0.00229 0.01415 0.01505 0.01851 Eigenvalues --- 0.02139 0.02468 0.02968 0.03365 0.03369 Eigenvalues --- 0.03855 0.03921 0.04372 0.05597 0.06058 Eigenvalues --- 0.06094 0.06480 0.06621 0.06805 0.06936 Eigenvalues --- 0.07566 0.08195 0.09016 0.12010 0.14429 Eigenvalues --- 0.15038 0.17351 0.20696 0.38486 0.39313 Eigenvalues --- 0.39347 0.39538 0.39628 0.39647 0.39768 Eigenvalues --- 0.40465 0.40575 0.40583 0.40863 0.51095 Eigenvalues --- 0.51562 0.55967 Eigenvectors required to have negative eigenvalues: R8 R1 D17 D15 D24 1 0.57680 0.57679 -0.17668 0.17664 0.16144 D38 R2 D23 D39 R15 1 -0.16144 -0.15215 0.14435 -0.14434 0.13812 Angle between quadratic step and forces= 72.28 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00022724 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.17524 -0.00001 0.00000 0.00023 0.00023 4.17547 R2 2.59986 0.00013 0.00000 0.00018 0.00018 2.60004 R3 2.02348 0.00001 0.00000 0.00003 0.00003 2.02351 R4 2.02909 0.00001 0.00000 0.00002 0.00002 2.02912 R5 2.58903 -0.00002 0.00000 -0.00008 -0.00008 2.58895 R6 2.03008 0.00001 0.00000 0.00003 0.00003 2.03011 R7 2.02349 0.00000 0.00000 0.00000 0.00000 2.02349 R8 4.17541 -0.00002 0.00000 0.00006 0.00006 4.17547 R9 2.58906 -0.00004 0.00000 -0.00011 -0.00011 2.58895 R10 2.03008 0.00001 0.00000 0.00003 0.00003 2.03011 R11 2.02349 0.00000 0.00000 0.00001 0.00001 2.02349 R12 2.02348 0.00001 0.00000 0.00003 0.00003 2.02351 R13 2.02909 0.00001 0.00000 0.00003 0.00003 2.02912 R14 2.03043 0.00001 0.00000 0.00003 0.00003 2.03045 R15 2.63505 0.00004 0.00000 0.00007 0.00007 2.63512 R16 2.03043 0.00001 0.00000 0.00002 0.00002 2.03045 A1 1.90488 -0.00001 0.00000 0.00001 0.00001 1.90489 A2 1.60153 0.00001 0.00000 0.00001 0.00001 1.60154 A3 1.58872 -0.00001 0.00000 -0.00018 -0.00018 1.58854 A4 2.09383 0.00000 0.00000 0.00014 0.00014 2.09397 A5 2.09010 0.00001 0.00000 0.00000 0.00000 2.09010 A6 2.01012 -0.00001 0.00000 -0.00008 -0.00008 2.01004 A7 1.77309 0.00000 0.00000 0.00007 0.00007 1.77317 A8 1.80522 0.00000 0.00000 -0.00005 -0.00005 1.80517 A9 1.49939 0.00001 0.00000 -0.00004 -0.00004 1.49935 A10 2.09386 0.00000 0.00000 -0.00013 -0.00013 2.09373 A11 2.10863 0.00000 0.00000 0.00014 0.00014 2.10877 A12 2.00107 0.00000 0.00000 0.00000 0.00000 2.00107 A13 1.77306 0.00001 0.00000 0.00011 0.00011 1.77317 A14 1.80517 0.00000 0.00000 0.00001 0.00001 1.80517 A15 1.49953 0.00000 0.00000 -0.00018 -0.00018 1.49935 A16 2.09372 0.00000 0.00000 0.00001 0.00001 2.09373 A17 2.10876 0.00000 0.00000 0.00001 0.00001 2.10877 A18 2.00107 0.00000 0.00000 -0.00001 -0.00001 2.00107 A19 1.90486 -0.00001 0.00000 0.00002 0.00002 1.90489 A20 2.09386 0.00001 0.00000 0.00012 0.00012 2.09397 A21 2.09011 0.00001 0.00000 0.00000 0.00000 2.09010 A22 1.60167 -0.00001 0.00000 -0.00013 -0.00013 1.60154 A23 1.58857 0.00001 0.00000 -0.00003 -0.00003 1.58854 A24 2.01010 -0.00001 0.00000 -0.00006 -0.00006 2.01004 A25 2.07556 -0.00001 0.00000 -0.00009 -0.00009 2.07547 A26 2.11992 0.00002 0.00000 0.00016 0.00016 2.12008 A27 2.06430 0.00000 0.00000 -0.00004 -0.00004 2.06427 A28 2.12005 0.00000 0.00000 0.00003 0.00003 2.12008 A29 2.07547 -0.00001 0.00000 0.00000 0.00000 2.07547 A30 2.06425 0.00001 0.00000 0.00002 0.00002 2.06427 D1 -0.88263 0.00001 0.00000 0.00031 0.00031 -0.88231 D2 -3.06390 0.00001 0.00000 0.00044 0.00044 -3.06346 D3 1.22290 0.00001 0.00000 0.00045 0.00045 1.22335 D4 1.25821 0.00001 0.00000 0.00047 0.00047 1.25868 D5 -0.92306 0.00001 0.00000 0.00060 0.00060 -0.92246 D6 -2.91945 0.00001 0.00000 0.00061 0.00061 -2.91884 D7 -3.01395 0.00000 0.00000 0.00038 0.00038 -3.01356 D8 1.08797 0.00000 0.00000 0.00052 0.00052 1.08848 D9 -0.90842 0.00000 0.00000 0.00053 0.00053 -0.90789 D10 0.00011 0.00001 0.00000 -0.00011 -0.00011 0.00000 D11 1.81106 0.00000 0.00000 -0.00020 -0.00020 1.81086 D12 -1.79258 0.00000 0.00000 -0.00008 -0.00008 -1.79266 D13 -1.81066 0.00001 0.00000 -0.00019 -0.00019 -1.81086 D14 0.00028 -0.00001 0.00000 -0.00028 -0.00028 0.00000 D15 2.67983 0.00000 0.00000 -0.00017 -0.00017 2.67966 D16 1.79299 0.00000 0.00000 -0.00033 -0.00033 1.79266 D17 -2.67925 -0.00001 0.00000 -0.00042 -0.00042 -2.67966 D18 0.00030 -0.00001 0.00000 -0.00030 -0.00030 0.00000 D19 -1.88048 0.00000 0.00000 -0.00035 -0.00035 -1.88083 D20 1.02640 0.00000 0.00000 -0.00020 -0.00020 1.02620 D21 0.09311 -0.00001 0.00000 -0.00042 -0.00042 0.09269 D22 2.99999 0.00000 0.00000 -0.00026 -0.00026 2.99972 D23 2.79436 -0.00001 0.00000 -0.00038 -0.00038 2.79398 D24 -0.58195 0.00000 0.00000 -0.00023 -0.00023 -0.58217 D25 0.88236 -0.00001 0.00000 -0.00005 -0.00005 0.88231 D26 -1.25856 -0.00001 0.00000 -0.00012 -0.00012 -1.25868 D27 3.01362 0.00000 0.00000 -0.00006 -0.00006 3.01356 D28 3.06344 0.00000 0.00000 0.00002 0.00002 3.06346 D29 0.92252 -0.00001 0.00000 -0.00006 -0.00006 0.92246 D30 -1.08849 0.00000 0.00000 0.00001 0.00001 -1.08848 D31 -1.22332 -0.00001 0.00000 -0.00003 -0.00003 -1.22335 D32 2.91894 -0.00001 0.00000 -0.00010 -0.00010 2.91884 D33 0.90793 0.00000 0.00000 -0.00004 -0.00004 0.90789 D34 -1.02632 0.00000 0.00000 0.00011 0.00011 -1.02620 D35 1.88048 0.00001 0.00000 0.00035 0.00035 1.88083 D36 -2.99974 -0.00001 0.00000 0.00002 0.00002 -2.99972 D37 -0.09295 0.00000 0.00000 0.00026 0.00026 -0.09269 D38 0.58221 0.00000 0.00000 -0.00003 -0.00003 0.58217 D39 -2.79418 0.00001 0.00000 0.00020 0.00020 -2.79398 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 -2.90825 -0.00001 0.00000 -0.00024 -0.00024 -2.90849 D42 2.90834 0.00001 0.00000 0.00014 0.00014 2.90849 D43 0.00009 0.00000 0.00000 -0.00009 -0.00009 0.00000 Item Value Threshold Converged? Maximum Force 0.000130 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.000861 0.001800 YES RMS Displacement 0.000227 0.001200 YES Predicted change in Energy=-4.813248D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.2094 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3758 -DE/DX = 0.0001 ! ! R3 R(1,5) 1.0708 -DE/DX = 0.0 ! ! R4 R(1,6) 1.0738 -DE/DX = 0.0 ! ! R5 R(2,9) 1.3701 -DE/DX = 0.0 ! ! R6 R(2,14) 1.0743 -DE/DX = 0.0 ! ! R7 R(2,16) 1.0708 -DE/DX = 0.0 ! ! R8 R(3,4) 2.2095 -DE/DX = 0.0 ! ! R9 R(3,11) 1.3701 -DE/DX = 0.0 ! ! R10 R(3,13) 1.0743 -DE/DX = 0.0 ! ! R11 R(3,15) 1.0708 -DE/DX = 0.0 ! ! R12 R(4,7) 1.0708 -DE/DX = 0.0 ! ! R13 R(4,8) 1.0737 -DE/DX = 0.0 ! ! R14 R(9,10) 1.0745 -DE/DX = 0.0 ! ! R15 R(9,11) 1.3944 -DE/DX = 0.0 ! ! R16 R(11,12) 1.0745 -DE/DX = 0.0 ! ! A1 A(2,1,4) 109.1416 -DE/DX = 0.0 ! ! A2 A(2,1,5) 91.7608 -DE/DX = 0.0 ! ! A3 A(2,1,6) 91.027 -DE/DX = 0.0 ! ! A4 A(4,1,5) 119.9676 -DE/DX = 0.0 ! ! A5 A(4,1,6) 119.7541 -DE/DX = 0.0 ! ! A6 A(5,1,6) 115.1717 -DE/DX = 0.0 ! ! A7 A(1,2,9) 101.5907 -DE/DX = 0.0 ! ! A8 A(1,2,14) 103.4316 -DE/DX = 0.0 ! ! A9 A(1,2,16) 85.9088 -DE/DX = 0.0 ! ! A10 A(9,2,14) 119.9694 -DE/DX = 0.0 ! ! A11 A(9,2,16) 120.8156 -DE/DX = 0.0 ! ! A12 A(14,2,16) 114.6527 -DE/DX = 0.0 ! ! A13 A(4,3,11) 101.5887 -DE/DX = 0.0 ! ! A14 A(4,3,13) 103.4284 -DE/DX = 0.0 ! ! A15 A(4,3,15) 85.917 -DE/DX = 0.0 ! ! A16 A(11,3,13) 119.9612 -DE/DX = 0.0 ! ! A17 A(11,3,15) 120.8232 -DE/DX = 0.0 ! ! A18 A(13,3,15) 114.653 -DE/DX = 0.0 ! ! A19 A(1,4,3) 109.1407 -DE/DX = 0.0 ! ! A20 A(1,4,7) 119.9691 -DE/DX = 0.0 ! ! A21 A(1,4,8) 119.7543 -DE/DX = 0.0 ! ! A22 A(3,4,7) 91.7687 -DE/DX = 0.0 ! ! A23 A(3,4,8) 91.0184 -DE/DX = 0.0 ! ! A24 A(7,4,8) 115.1704 -DE/DX = 0.0 ! ! A25 A(2,9,10) 118.9211 -DE/DX = 0.0 ! ! A26 A(2,9,11) 121.4626 -DE/DX = 0.0 ! ! A27 A(10,9,11) 118.2758 -DE/DX = 0.0 ! ! A28 A(3,11,9) 121.47 -DE/DX = 0.0 ! ! A29 A(3,11,12) 118.9158 -DE/DX = 0.0 ! ! A30 A(9,11,12) 118.2729 -DE/DX = 0.0 ! ! D1 D(4,1,2,9) -50.5708 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) -175.5484 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 70.0669 -DE/DX = 0.0 ! ! D4 D(5,1,2,9) 72.09 -DE/DX = 0.0 ! ! D5 D(5,1,2,14) -52.8876 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -167.2723 -DE/DX = 0.0 ! ! D7 D(6,1,2,9) -172.6864 -DE/DX = 0.0 ! ! D8 D(6,1,2,14) 62.336 -DE/DX = 0.0 ! ! D9 D(6,1,2,16) -52.0487 -DE/DX = 0.0 ! ! D10 D(2,1,4,3) 0.0062 -DE/DX = 0.0 ! ! D11 D(2,1,4,7) 103.7658 -DE/DX = 0.0 ! ! D12 D(2,1,4,8) -102.7074 -DE/DX = 0.0 ! ! D13 D(5,1,4,3) -103.7434 -DE/DX = 0.0 ! ! D14 D(5,1,4,7) 0.0163 -DE/DX = 0.0 ! ! D15 D(5,1,4,8) 153.543 -DE/DX = 0.0 ! ! D16 D(6,1,4,3) 102.7308 -DE/DX = 0.0 ! ! D17 D(6,1,4,7) -153.5095 -DE/DX = 0.0 ! ! D18 D(6,1,4,8) 0.0173 -DE/DX = 0.0 ! ! D19 D(1,2,9,10) -107.7435 -DE/DX = 0.0 ! ! D20 D(1,2,9,11) 58.8083 -DE/DX = 0.0 ! ! D21 D(14,2,9,10) 5.3347 -DE/DX = 0.0 ! ! D22 D(14,2,9,11) 171.8865 -DE/DX = 0.0 ! ! D23 D(16,2,9,10) 160.1052 -DE/DX = 0.0 ! ! D24 D(16,2,9,11) -33.343 -DE/DX = 0.0 ! ! D25 D(11,3,4,1) 50.5556 -DE/DX = 0.0 ! ! D26 D(11,3,4,7) -72.11 -DE/DX = 0.0 ! ! D27 D(11,3,4,8) 172.6677 -DE/DX = 0.0 ! ! D28 D(13,3,4,1) 175.5219 -DE/DX = 0.0 ! ! D29 D(13,3,4,7) 52.8563 -DE/DX = 0.0 ! ! D30 D(13,3,4,8) -62.366 -DE/DX = 0.0 ! ! D31 D(15,3,4,1) -70.0913 -DE/DX = 0.0 ! ! D32 D(15,3,4,7) 167.243 -DE/DX = 0.0 ! ! D33 D(15,3,4,8) 52.0207 -DE/DX = 0.0 ! ! D34 D(4,3,11,9) -58.8036 -DE/DX = 0.0 ! ! D35 D(4,3,11,12) 107.7435 -DE/DX = 0.0 ! ! D36 D(13,3,11,9) -171.8725 -DE/DX = 0.0 ! ! D37 D(13,3,11,12) -5.3254 -DE/DX = 0.0 ! ! D38 D(15,3,11,9) 33.3579 -DE/DX = 0.0 ! ! D39 D(15,3,11,12) -160.095 -DE/DX = 0.0 ! ! D40 D(2,9,11,3) 0.0002 -DE/DX = 0.0 ! ! D41 D(2,9,11,12) -166.6304 -DE/DX = 0.0 ! ! D42 D(10,9,11,3) 166.6359 -DE/DX = 0.0 ! ! 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AND HE USED TO SAY BEFORE HE DIED, HAVING SPENT HIS WHOLE LIFE IN VAINLY SEARCHING AFTER THE PHILOSOPHER'S STONE, THAT IF HE HAD A MORTAL ENEMY HE DID NOT DARE TO ENCOUNTER OPENLY, HE WOULD ADVISE HIM ABOVE ALL THINGS TO GIVE HIMSELF UP TO THE STUDY AND PRACTICE OF ALCHEMY. -- NICOLAS LEMERY, M.D. "A COURSE OF CHYMISTRY", WALTER KETTILBY, LONDON, 1686 Job cpu time: 0 days 0 hours 0 minutes 11.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 02 12:41:20 2013.