Entering Link 1 = C:\G09W\l1.exe PID= 632. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 31-Oct-2012 ****************************************** -------------------------------------------------- # opt rb3lyp/6-31g(d) scrf=check geom=connectivity -------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,40=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,70=2,71=1,74=-5,116=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; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,70=5,71=1,74=-5,116=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Chair TS Guess_631g ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -0.97758 -1.20583 -0.25671 C -1.4125 0.00049 0.27769 H -1.30176 -2.12524 0.19856 H -0.82323 -1.27787 -1.31734 C -0.9766 1.20653 -0.25686 H -1.80425 0.0008 1.27969 H -1.30023 2.12621 0.19838 H -0.82263 1.27816 -1.31765 C 0.97659 -1.20653 0.25671 C 1.41262 -0.00048 -0.27761 H 1.29999 -2.12624 -0.19865 H 0.82257 -1.2783 1.31745 C 0.97751 1.20582 0.25681 H 1.80459 -0.0006 -1.27952 H 1.30184 2.12519 -0.19846 H 0.82284 1.27797 1.31738 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3892 estimate D2E/DX2 ! ! R2 R(1,3) 1.076 estimate D2E/DX2 ! ! R3 R(1,4) 1.0742 estimate D2E/DX2 ! ! R4 R(1,9) 2.0205 estimate D2E/DX2 ! ! R5 R(1,11) 2.4572 estimate D2E/DX2 ! ! R6 R(1,12) 2.3924 estimate D2E/DX2 ! ! R7 R(2,5) 1.3894 estimate D2E/DX2 ! ! R8 R(2,6) 1.0759 estimate D2E/DX2 ! ! R9 R(3,9) 2.4573 estimate D2E/DX2 ! ! R10 R(4,9) 2.3921 estimate D2E/DX2 ! ! R11 R(5,7) 1.076 estimate D2E/DX2 ! ! R12 R(5,8) 1.0743 estimate D2E/DX2 ! ! R13 R(5,13) 2.0205 estimate D2E/DX2 ! ! R14 R(5,15) 2.4574 estimate D2E/DX2 ! ! R15 R(5,16) 2.3919 estimate D2E/DX2 ! ! R16 R(7,13) 2.4574 estimate D2E/DX2 ! ! R17 R(8,13) 2.3926 estimate D2E/DX2 ! ! R18 R(9,10) 1.3893 estimate D2E/DX2 ! ! R19 R(9,11) 1.076 estimate D2E/DX2 ! ! R20 R(9,12) 1.0743 estimate D2E/DX2 ! ! R21 R(10,13) 1.3893 estimate D2E/DX2 ! ! R22 R(10,14) 1.0759 estimate D2E/DX2 ! ! R23 R(13,15) 1.076 estimate D2E/DX2 ! ! R24 R(13,16) 1.0742 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.0064 estimate D2E/DX2 ! ! A2 A(2,1,4) 118.883 estimate D2E/DX2 ! ! A3 A(2,1,9) 101.8496 estimate D2E/DX2 ! ! A4 A(2,1,11) 127.3261 estimate D2E/DX2 ! ! A5 A(2,1,12) 90.5018 estimate D2E/DX2 ! ! A6 A(3,1,4) 113.8136 estimate D2E/DX2 ! ! A7 A(3,1,11) 87.0881 estimate D2E/DX2 ! ! A8 A(3,1,12) 85.5505 estimate D2E/DX2 ! ! A9 A(4,1,11) 82.2433 estimate D2E/DX2 ! ! A10 A(4,1,12) 122.6501 estimate D2E/DX2 ! ! A11 A(11,1,12) 43.5878 estimate D2E/DX2 ! ! A12 A(1,2,5) 120.5002 estimate D2E/DX2 ! ! A13 A(1,2,6) 118.1976 estimate D2E/DX2 ! ! A14 A(5,2,6) 118.1858 estimate D2E/DX2 ! ! A15 A(2,5,7) 118.9992 estimate D2E/DX2 ! ! A16 A(2,5,8) 118.8662 estimate D2E/DX2 ! ! A17 A(2,5,13) 101.8482 estimate D2E/DX2 ! ! A18 A(2,5,15) 127.3207 estimate D2E/DX2 ! ! A19 A(2,5,16) 90.5004 estimate D2E/DX2 ! ! A20 A(7,5,8) 113.8206 estimate D2E/DX2 ! ! A21 A(7,5,15) 87.0933 estimate D2E/DX2 ! ! A22 A(7,5,16) 85.5431 estimate D2E/DX2 ! ! A23 A(8,5,15) 82.2792 estimate D2E/DX2 ! ! A24 A(8,5,16) 122.6879 estimate D2E/DX2 ! ! A25 A(15,5,16) 43.5871 estimate D2E/DX2 ! ! A26 A(1,9,10) 101.8599 estimate D2E/DX2 ! ! A27 A(3,9,4) 43.5862 estimate D2E/DX2 ! ! A28 A(3,9,10) 127.3329 estimate D2E/DX2 ! ! A29 A(3,9,11) 87.082 estimate D2E/DX2 ! ! A30 A(3,9,12) 82.2677 estimate D2E/DX2 ! ! A31 A(4,9,10) 90.5132 estimate D2E/DX2 ! ! A32 A(4,9,11) 85.5368 estimate D2E/DX2 ! ! A33 A(4,9,12) 122.6748 estimate D2E/DX2 ! ! A34 A(10,9,11) 119.0064 estimate D2E/DX2 ! ! A35 A(10,9,12) 118.865 estimate D2E/DX2 ! ! A36 A(11,9,12) 113.8191 estimate D2E/DX2 ! ! A37 A(9,10,13) 120.4986 estimate D2E/DX2 ! ! A38 A(9,10,14) 118.1908 estimate D2E/DX2 ! ! A39 A(13,10,14) 118.1931 estimate D2E/DX2 ! ! A40 A(5,13,10) 101.8534 estimate D2E/DX2 ! ! A41 A(7,13,8) 43.5854 estimate D2E/DX2 ! ! A42 A(7,13,10) 127.3271 estimate D2E/DX2 ! ! A43 A(7,13,15) 87.0941 estimate D2E/DX2 ! ! A44 A(7,13,16) 82.2336 estimate D2E/DX2 ! ! A45 A(8,13,10) 90.5015 estimate D2E/DX2 ! ! A46 A(8,13,15) 85.556 estimate D2E/DX2 ! ! A47 A(8,13,16) 122.6381 estimate D2E/DX2 ! ! A48 A(10,13,15) 118.996 estimate D2E/DX2 ! ! A49 A(10,13,16) 118.8949 estimate D2E/DX2 ! ! A50 A(15,13,16) 113.8137 estimate D2E/DX2 ! ! D1 D(3,1,2,5) 177.7796 estimate D2E/DX2 ! ! D2 D(3,1,2,6) 18.0913 estimate D2E/DX2 ! ! D3 D(4,1,2,5) -35.7999 estimate D2E/DX2 ! ! D4 D(4,1,2,6) 164.5118 estimate D2E/DX2 ! ! D5 D(9,1,2,5) 68.4602 estimate D2E/DX2 ! ! D6 D(9,1,2,6) -91.2281 estimate D2E/DX2 ! ! D7 D(11,1,2,5) 67.3086 estimate D2E/DX2 ! ! D8 D(11,1,2,6) -92.3797 estimate D2E/DX2 ! ! D9 D(12,1,2,5) 92.5898 estimate D2E/DX2 ! ! D10 D(12,1,2,6) -67.0986 estimate D2E/DX2 ! ! D11 D(2,1,9,10) -54.9686 estimate D2E/DX2 ! ! D12 D(1,2,5,7) -177.7858 estimate D2E/DX2 ! ! D13 D(1,2,5,8) 35.8226 estimate D2E/DX2 ! ! D14 D(1,2,5,13) -68.4682 estimate D2E/DX2 ! ! D15 D(1,2,5,15) -67.319 estimate D2E/DX2 ! ! D16 D(1,2,5,16) -92.6049 estimate D2E/DX2 ! ! D17 D(6,2,5,7) -18.0951 estimate D2E/DX2 ! ! D18 D(6,2,5,8) -164.4867 estimate D2E/DX2 ! ! D19 D(6,2,5,13) 91.2225 estimate D2E/DX2 ! ! D20 D(6,2,5,15) 92.3717 estimate D2E/DX2 ! ! D21 D(6,2,5,16) 67.0858 estimate D2E/DX2 ! ! D22 D(2,5,13,10) 54.9818 estimate D2E/DX2 ! ! D23 D(1,9,10,13) 68.4476 estimate D2E/DX2 ! ! D24 D(1,9,10,14) -91.2388 estimate D2E/DX2 ! ! D25 D(3,9,10,13) 67.2957 estimate D2E/DX2 ! ! D26 D(3,9,10,14) -92.3907 estimate D2E/DX2 ! ! D27 D(4,9,10,13) 92.5829 estimate D2E/DX2 ! ! D28 D(4,9,10,14) -67.1035 estimate D2E/DX2 ! ! D29 D(11,9,10,13) 177.7634 estimate D2E/DX2 ! ! D30 D(11,9,10,14) 18.077 estimate D2E/DX2 ! ! D31 D(12,9,10,13) -35.8372 estimate D2E/DX2 ! ! D32 D(12,9,10,14) 164.4764 estimate D2E/DX2 ! ! D33 D(9,10,13,5) -68.4529 estimate D2E/DX2 ! ! D34 D(9,10,13,7) -67.3041 estimate D2E/DX2 ! ! D35 D(9,10,13,8) -92.5782 estimate D2E/DX2 ! ! D36 D(9,10,13,15) -177.7746 estimate D2E/DX2 ! ! D37 D(9,10,13,16) 35.8019 estimate D2E/DX2 ! ! D38 D(14,10,13,5) 91.2331 estimate D2E/DX2 ! ! D39 D(14,10,13,7) 92.3819 estimate D2E/DX2 ! ! D40 D(14,10,13,8) 67.1078 estimate D2E/DX2 ! ! D41 D(14,10,13,15) -18.0886 estimate D2E/DX2 ! ! D42 D(14,10,13,16) -164.5121 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 100 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.977579 -1.205831 -0.256708 2 6 0 -1.412500 0.000485 0.277692 3 1 0 -1.301764 -2.125238 0.198556 4 1 0 -0.823233 -1.277868 -1.317342 5 6 0 -0.976595 1.206525 -0.256863 6 1 0 -1.804248 0.000795 1.279690 7 1 0 -1.300230 2.126206 0.198375 8 1 0 -0.822625 1.278161 -1.317646 9 6 0 0.976590 -1.206529 0.256708 10 6 0 1.412621 -0.000482 -0.277614 11 1 0 1.299991 -2.126238 -0.198647 12 1 0 0.822567 -1.278297 1.317449 13 6 0 0.977508 1.205820 0.256812 14 1 0 1.804593 -0.000604 -1.279521 15 1 0 1.301837 2.125188 -0.198456 16 1 0 0.822840 1.277969 1.317384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389222 0.000000 3 H 1.075951 2.130076 0.000000 4 H 1.074224 2.127335 1.801381 0.000000 5 C 2.412356 1.389350 3.378430 2.705613 0.000000 6 H 2.121284 1.075856 2.437490 3.056460 2.121271 7 H 3.378413 2.130161 4.251444 3.756680 1.076009 8 H 2.705516 2.127325 3.756537 2.556029 1.074290 9 C 2.020488 2.676766 2.457296 2.392088 3.146668 10 C 2.677006 2.879179 3.479829 2.777011 2.676873 11 H 2.457203 3.479577 2.631901 2.545445 4.036526 12 H 2.392435 2.777031 2.545980 3.106571 3.448156 13 C 3.146765 2.676828 4.036635 3.448092 2.020490 14 H 3.199875 3.574157 4.043295 2.922038 3.199687 15 H 4.036684 3.479756 5.000248 4.165167 2.457357 16 H 3.447976 2.776629 4.165037 4.022890 2.391929 6 7 8 9 10 6 H 0.000000 7 H 2.437344 0.000000 8 H 3.056371 1.801557 0.000000 9 C 3.199560 4.036637 3.448108 0.000000 10 C 3.573995 3.479788 2.777214 1.389306 0.000000 11 H 4.043025 5.000206 4.165044 1.076012 2.130202 12 H 2.921927 4.165241 4.023165 1.074265 2.127252 13 C 3.199458 2.457359 2.392620 2.412349 1.389280 14 H 4.424172 4.043195 2.922151 2.121283 1.075853 15 H 4.042985 2.632153 2.546248 3.378357 2.130026 16 H 2.921333 2.545410 3.106596 2.705809 2.127510 11 12 13 14 15 11 H 0.000000 12 H 1.801523 0.000000 13 C 3.378468 2.705512 0.000000 14 H 2.437464 3.056326 2.121284 0.000000 15 H 4.251426 3.756511 1.075963 2.437305 0.000000 16 H 3.756947 2.556266 1.074216 3.056551 1.801385 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.977577 1.205833 -0.256708 2 6 0 1.412500 -0.000483 0.277692 3 1 0 1.301760 2.125240 0.198556 4 1 0 0.823231 1.277869 -1.317342 5 6 0 0.976597 -1.206523 -0.256863 6 1 0 1.804248 -0.000792 1.279690 7 1 0 1.300233 -2.126204 0.198375 8 1 0 0.822627 -1.278160 -1.317646 9 6 0 -0.976592 1.206527 0.256708 10 6 0 -1.412621 0.000480 -0.277614 11 1 0 -1.299995 2.126236 -0.198647 12 1 0 -0.822569 1.278296 1.317449 13 6 0 -0.977506 -1.205822 0.256812 14 1 0 -1.804593 0.000601 -1.279521 15 1 0 -1.301834 -2.125190 -0.198456 16 1 0 -0.822838 -1.277970 1.317384 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906926 4.0334179 2.4715423 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7557742681 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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=19757991. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.554473244 A.U. after 13 cycles Convg = 0.3616D-08 -V/T = 2.0088 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.18064 -10.18064 -10.18063 -10.18062 -10.16429 Alpha occ. eigenvalues -- -10.16428 -0.80945 -0.75412 -0.69866 -0.63359 Alpha occ. eigenvalues -- -0.55681 -0.54559 -0.47459 -0.45426 -0.43561 Alpha occ. eigenvalues -- -0.40536 -0.37427 -0.36275 -0.35924 -0.35145 Alpha occ. eigenvalues -- -0.33796 -0.25144 -0.19864 Alpha virt. eigenvalues -- 0.00314 0.05039 0.11106 0.11488 0.13350 Alpha virt. eigenvalues -- 0.14414 0.15287 0.15850 0.19327 0.19532 Alpha virt. eigenvalues -- 0.20366 0.20556 0.22948 0.31504 0.32010 Alpha virt. eigenvalues -- 0.36211 0.36526 0.50413 0.50720 0.51345 Alpha virt. eigenvalues -- 0.52544 0.57459 0.57526 0.60769 0.63214 Alpha virt. eigenvalues -- 0.63417 0.65705 0.67287 0.73332 0.75326 Alpha virt. eigenvalues -- 0.80033 0.81748 0.82565 0.85335 0.87112 Alpha virt. eigenvalues -- 0.87619 0.88490 0.91303 0.95031 0.95386 Alpha virt. eigenvalues -- 0.96030 0.97172 0.99104 1.07666 1.17181 Alpha virt. eigenvalues -- 1.18930 1.22731 1.23586 1.37996 1.39789 Alpha virt. eigenvalues -- 1.41904 1.54300 1.56232 1.56329 1.73337 Alpha virt. eigenvalues -- 1.74432 1.74774 1.79713 1.81790 1.90163 Alpha virt. eigenvalues -- 1.99383 2.02592 2.04831 2.07418 2.08757 Alpha virt. eigenvalues -- 2.10248 2.24493 2.27058 2.27316 2.27764 Alpha virt. eigenvalues -- 2.30197 2.30994 2.33058 2.50892 2.54260 Alpha virt. eigenvalues -- 2.60295 2.60513 2.77892 2.81346 2.86793 Alpha virt. eigenvalues -- 2.89748 4.17398 4.27042 4.28236 4.41847 Alpha virt. eigenvalues -- 4.42268 4.51020 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.088167 0.566704 0.362207 0.377045 -0.046243 -0.054903 2 C 0.566704 4.786366 -0.028272 -0.033446 0.566625 0.379944 3 H 0.362207 -0.028272 0.574621 -0.042453 0.005826 -0.007557 4 H 0.377045 -0.033446 -0.042453 0.571791 -0.009276 0.005997 5 C -0.046243 0.566625 0.005826 -0.009276 5.088351 -0.054916 6 H -0.054903 0.379944 -0.007557 0.005997 -0.054916 0.617811 7 H 0.005825 -0.028278 -0.000231 -0.000096 0.362192 -0.007556 8 H -0.009276 -0.033456 -0.000096 0.005321 0.377035 0.005997 9 C 0.137347 -0.038327 -0.008695 -0.020635 -0.023395 -0.001123 10 C -0.038303 -0.052433 0.001937 -0.006978 -0.038317 -0.000374 11 H -0.008702 0.001938 -0.000772 -0.002027 0.000595 -0.000045 12 H -0.020622 -0.006982 -0.002026 0.002259 -0.000205 0.001550 13 C -0.023381 -0.038309 0.000595 -0.000204 0.137375 -0.001122 14 H -0.001119 -0.000374 -0.000045 0.001550 -0.001124 0.000027 15 H 0.000595 0.001937 -0.000002 -0.000044 -0.008693 -0.000045 16 H -0.000204 -0.006985 -0.000044 0.000080 -0.020651 0.001552 7 8 9 10 11 12 1 C 0.005825 -0.009276 0.137347 -0.038303 -0.008702 -0.020622 2 C -0.028278 -0.033456 -0.038327 -0.052433 0.001938 -0.006982 3 H -0.000231 -0.000096 -0.008695 0.001937 -0.000772 -0.002026 4 H -0.000096 0.005321 -0.020635 -0.006978 -0.002027 0.002259 5 C 0.362192 0.377035 -0.023395 -0.038317 0.000595 -0.000205 6 H -0.007556 0.005997 -0.001123 -0.000374 -0.000045 0.001550 7 H 0.574640 -0.042432 0.000595 0.001937 -0.000002 -0.000044 8 H -0.042432 0.571786 -0.000204 -0.006974 -0.000044 0.000080 9 C 0.000595 -0.000204 5.088320 0.566671 0.362193 0.377044 10 C 0.001937 -0.006974 0.566671 4.786356 -0.028276 -0.033456 11 H -0.000002 -0.000044 0.362193 -0.028276 0.574646 -0.042438 12 H -0.000044 0.000080 0.377044 -0.033456 -0.042438 0.571795 13 C -0.008701 -0.020613 -0.046250 0.566655 0.005826 -0.009276 14 H -0.000045 0.001550 -0.054916 0.379944 -0.007557 0.005998 15 H -0.000772 -0.002024 0.005826 -0.028275 -0.000231 -0.000096 16 H -0.002027 0.002259 -0.009269 -0.033439 -0.000096 0.005318 13 14 15 16 1 C -0.023381 -0.001119 0.000595 -0.000204 2 C -0.038309 -0.000374 0.001937 -0.006985 3 H 0.000595 -0.000045 -0.000002 -0.000044 4 H -0.000204 0.001550 -0.000044 0.000080 5 C 0.137375 -0.001124 -0.008693 -0.020651 6 H -0.001122 0.000027 -0.000045 0.001552 7 H -0.008701 -0.000045 -0.000772 -0.002027 8 H -0.020613 0.001550 -0.002024 0.002259 9 C -0.046250 -0.054916 0.005826 -0.009269 10 C 0.566655 0.379944 -0.028275 -0.033439 11 H 0.005826 -0.007557 -0.000231 -0.000096 12 H -0.009276 0.005998 -0.000096 0.005318 13 C 5.088181 -0.054896 0.362200 0.377049 14 H -0.054896 0.617810 -0.007558 0.005996 15 H 0.362200 -0.007558 0.574634 -0.042451 16 H 0.377049 0.005996 -0.042451 0.571790 Mulliken atomic charges: 1 1 C -0.335136 2 C -0.036654 3 H 0.145008 4 H 0.151117 5 C -0.335180 6 H 0.114760 7 H 0.144995 8 H 0.151094 9 C -0.335182 10 C -0.036676 11 H 0.144994 12 H 0.151103 13 C -0.335127 14 H 0.114760 15 H 0.144999 16 H 0.151123 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.039011 2 C 0.078107 5 C -0.039091 9 C -0.039085 10 C 0.078085 13 C -0.039005 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 567.6082 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0003 Y= 0.0000 Z= 0.0000 Tot= 0.0004 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.1992 YY= -35.4650 ZZ= -36.1375 XY= 0.0027 XZ= 1.7065 YZ= -0.0018 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2653 YY= 2.4689 ZZ= 1.7964 XY= 0.0027 XZ= 1.7065 YZ= -0.0018 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0003 YYY= 0.0018 ZZZ= 0.0001 XYY= 0.0013 XXY= -0.0013 XXZ= -0.0016 XZZ= 0.0008 YZZ= -0.0001 YYZ= 0.0002 XYZ= -0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -385.7369 YYYY= -312.4343 ZZZZ= -90.7532 XXXY= 0.0195 XXXZ= 10.3671 YYYX= 0.0076 YYYZ= -0.0099 ZZZX= 1.5174 ZZZY= -0.0021 XXYY= -110.9303 XXZZ= -72.9780 YYZZ= -69.1441 XXYZ= 0.0001 YYXZ= 3.5250 ZZXY= -0.0011 N-N= 2.317557742681D+02 E-N=-1.005906736903D+03 KE= 2.325125087298D+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 0.005856539 -0.002164966 0.004183629 2 6 -0.009006305 0.000095486 -0.004162812 3 1 -0.003741071 -0.008045987 0.002767415 4 1 0.000691723 -0.001030682 -0.009256584 5 6 0.005800192 0.002100653 0.004175450 6 1 -0.002583236 -0.000010267 0.009825482 7 1 -0.003718983 0.008017387 0.002739677 8 1 0.000713115 0.001047372 -0.009205283 9 6 -0.005799069 -0.002138833 -0.004170191 10 6 0.008980054 -0.000044555 0.004168027 11 1 0.003732430 -0.008010593 -0.002739757 12 1 -0.000715535 -0.001051769 0.009222860 13 6 -0.005849610 0.002161956 -0.004226112 14 1 0.002582567 0.000008310 -0.009826516 15 1 0.003736929 0.008046263 -0.002756047 16 1 -0.000679742 0.001020223 0.009260762 ------------------------------------------------------------------- Cartesian Forces: Max 0.009826516 RMS 0.005241390 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012679719 RMS 0.003463929 Search for a local minimum. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.02271 0.02281 0.03139 0.03266 0.03722 Eigenvalues --- 0.04391 0.05187 0.05333 0.05426 0.05454 Eigenvalues --- 0.05673 0.06340 0.06662 0.07658 0.08267 Eigenvalues --- 0.10178 0.11206 0.11240 0.12456 0.14149 Eigenvalues --- 0.14493 0.14585 0.14716 0.15128 0.15293 Eigenvalues --- 0.15386 0.15469 0.18100 0.28677 0.28689 Eigenvalues --- 0.31000 0.31147 0.31438 0.32032 0.32553 Eigenvalues --- 0.33490 0.36500 0.36500 0.41450 0.44790 Eigenvalues --- 0.47436 0.47449 RFO step: Lambda=-3.97780204D-03 EMin= 2.27102748D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01395339 RMS(Int)= 0.00007029 Iteration 2 RMS(Cart)= 0.00002955 RMS(Int)= 0.00002321 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002321 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62525 0.01268 0.00000 0.02650 0.02650 2.65175 R2 2.03325 0.00670 0.00000 0.02275 0.02275 2.05600 R3 2.02999 0.00792 0.00000 0.02457 0.02458 2.05457 R4 3.81817 -0.00206 0.00000 0.00828 0.00826 3.82643 R5 4.64344 0.00272 0.00000 0.03218 0.03219 4.67563 R6 4.52105 0.00096 0.00000 0.01549 0.01547 4.53652 R7 2.62549 0.01260 0.00000 0.02634 0.02634 2.65183 R8 2.03307 0.01010 0.00000 0.02738 0.02738 2.06045 R9 4.64362 0.00272 0.00000 0.03215 0.03217 4.67579 R10 4.52039 0.00098 0.00000 0.01569 0.01567 4.53606 R11 2.03336 0.00667 0.00000 0.02264 0.02265 2.05601 R12 2.03011 0.00790 0.00000 0.02445 0.02446 2.05458 R13 3.81817 -0.00206 0.00000 0.00826 0.00825 3.82642 R14 4.64373 0.00272 0.00000 0.03217 0.03218 4.67591 R15 4.52009 0.00098 0.00000 0.01575 0.01574 4.53583 R16 4.64374 0.00271 0.00000 0.03204 0.03206 4.67579 R17 4.52140 0.00095 0.00000 0.01542 0.01540 4.53679 R18 2.62541 0.01263 0.00000 0.02639 0.02639 2.65180 R19 2.03337 0.00666 0.00000 0.02263 0.02264 2.05600 R20 2.03007 0.00791 0.00000 0.02449 0.02451 2.05458 R21 2.62536 0.01265 0.00000 0.02643 0.02643 2.65179 R22 2.03307 0.01010 0.00000 0.02738 0.02738 2.06044 R23 2.03327 0.00670 0.00000 0.02272 0.02273 2.05600 R24 2.02997 0.00793 0.00000 0.02457 0.02459 2.05456 A1 2.07705 0.00103 0.00000 0.00397 0.00392 2.08098 A2 2.07490 -0.00020 0.00000 -0.00272 -0.00273 2.07217 A3 1.77761 0.00063 0.00000 0.00609 0.00606 1.78367 A4 2.22226 0.00189 0.00000 0.00750 0.00745 2.22971 A5 1.57955 -0.00021 0.00000 0.00582 0.00582 1.58537 A6 1.98642 -0.00098 0.00000 -0.00721 -0.00721 1.97921 A7 1.51997 -0.00123 0.00000 0.00190 0.00186 1.52183 A8 1.49314 -0.00022 0.00000 0.00507 0.00505 1.49818 A9 1.43542 -0.00101 0.00000 -0.00229 -0.00225 1.43316 A10 2.14065 0.00100 0.00000 0.00121 0.00121 2.14186 A11 0.76075 0.00228 0.00000 0.00311 0.00307 0.76382 A12 2.10313 -0.00006 0.00000 0.00260 0.00255 2.10568 A13 2.06294 -0.00007 0.00000 -0.00389 -0.00392 2.05902 A14 2.06273 -0.00005 0.00000 -0.00373 -0.00376 2.05897 A15 2.07693 0.00103 0.00000 0.00396 0.00391 2.08084 A16 2.07461 -0.00018 0.00000 -0.00259 -0.00260 2.07201 A17 1.77759 0.00063 0.00000 0.00610 0.00607 1.78366 A18 2.22216 0.00190 0.00000 0.00753 0.00749 2.22965 A19 1.57953 -0.00022 0.00000 0.00577 0.00577 1.58530 A20 1.98654 -0.00099 0.00000 -0.00726 -0.00726 1.97929 A21 1.52006 -0.00123 0.00000 0.00185 0.00180 1.52187 A22 1.49301 -0.00021 0.00000 0.00512 0.00509 1.49810 A23 1.43604 -0.00102 0.00000 -0.00242 -0.00238 1.43366 A24 2.14131 0.00100 0.00000 0.00108 0.00108 2.14239 A25 0.76074 0.00229 0.00000 0.00314 0.00309 0.76383 A26 1.77779 0.00061 0.00000 0.00602 0.00600 1.78379 A27 0.76072 0.00229 0.00000 0.00315 0.00310 0.76382 A28 2.22238 0.00189 0.00000 0.00746 0.00742 2.22980 A29 1.51987 -0.00122 0.00000 0.00193 0.00189 1.52176 A30 1.43584 -0.00103 0.00000 -0.00242 -0.00238 1.43346 A31 1.57975 -0.00023 0.00000 0.00571 0.00571 1.58546 A32 1.49290 -0.00021 0.00000 0.00515 0.00512 1.49802 A33 2.14108 0.00100 0.00000 0.00111 0.00110 2.14218 A34 2.07705 0.00102 0.00000 0.00391 0.00387 2.08092 A35 2.07458 -0.00017 0.00000 -0.00256 -0.00256 2.07202 A36 1.98652 -0.00099 0.00000 -0.00725 -0.00725 1.97926 A37 2.10310 -0.00005 0.00000 0.00262 0.00257 2.10567 A38 2.06282 -0.00006 0.00000 -0.00376 -0.00379 2.05903 A39 2.06286 -0.00007 0.00000 -0.00386 -0.00389 2.05897 A40 1.77768 0.00063 0.00000 0.00608 0.00606 1.78373 A41 0.76071 0.00228 0.00000 0.00312 0.00308 0.76379 A42 2.22228 0.00190 0.00000 0.00751 0.00746 2.22974 A43 1.52008 -0.00123 0.00000 0.00189 0.00184 1.52192 A44 1.43525 -0.00100 0.00000 -0.00222 -0.00219 1.43306 A45 1.57955 -0.00021 0.00000 0.00584 0.00584 1.58539 A46 1.49323 -0.00022 0.00000 0.00511 0.00509 1.49832 A47 2.14044 0.00101 0.00000 0.00126 0.00126 2.14170 A48 2.07687 0.00104 0.00000 0.00407 0.00402 2.08089 A49 2.07511 -0.00021 0.00000 -0.00287 -0.00287 2.07224 A50 1.98642 -0.00098 0.00000 -0.00720 -0.00720 1.97922 D1 3.10284 0.00011 0.00000 0.00091 0.00091 3.10375 D2 0.31575 0.00068 0.00000 0.01743 0.01744 0.33319 D3 -0.62483 -0.00047 0.00000 -0.01238 -0.01237 -0.63720 D4 2.87127 0.00009 0.00000 0.00415 0.00415 2.87543 D5 1.19486 -0.00120 0.00000 -0.01313 -0.01314 1.18171 D6 -1.59223 -0.00063 0.00000 0.00340 0.00338 -1.58885 D7 1.17476 -0.00072 0.00000 -0.01263 -0.01263 1.16212 D8 -1.61233 -0.00016 0.00000 0.00389 0.00389 -1.60844 D9 1.61600 0.00053 0.00000 -0.00798 -0.00798 1.60801 D10 -1.17109 0.00109 0.00000 0.00855 0.00854 -1.16255 D11 -0.95938 0.00044 0.00000 0.00772 0.00775 -0.95163 D12 -3.10295 -0.00011 0.00000 -0.00083 -0.00083 -3.10377 D13 0.62522 0.00047 0.00000 0.01235 0.01235 0.63757 D14 -1.19500 0.00120 0.00000 0.01319 0.01320 -1.18179 D15 -1.17494 0.00072 0.00000 0.01264 0.01265 -1.16229 D16 -1.61626 -0.00051 0.00000 0.00809 0.00809 -1.60817 D17 -0.31582 -0.00068 0.00000 -0.01738 -0.01738 -0.33320 D18 -2.87084 -0.00010 0.00000 -0.00421 -0.00421 -2.87505 D19 1.59213 0.00064 0.00000 -0.00337 -0.00336 1.58878 D20 1.61219 0.00015 0.00000 -0.00391 -0.00391 1.60828 D21 1.17087 -0.00108 0.00000 -0.00847 -0.00847 1.16240 D22 0.95961 -0.00044 0.00000 -0.00781 -0.00784 0.95177 D23 1.19464 -0.00120 0.00000 -0.01307 -0.01308 1.18155 D24 -1.59242 -0.00063 0.00000 0.00342 0.00341 -1.58901 D25 1.17453 -0.00071 0.00000 -0.01253 -0.01254 1.16199 D26 -1.61252 -0.00015 0.00000 0.00396 0.00396 -1.60857 D27 1.61588 0.00052 0.00000 -0.00795 -0.00796 1.60792 D28 -1.17118 0.00109 0.00000 0.00854 0.00854 -1.16264 D29 3.10256 0.00012 0.00000 0.00097 0.00097 3.10352 D30 0.31550 0.00068 0.00000 0.01746 0.01746 0.33297 D31 -0.62548 -0.00046 0.00000 -0.01222 -0.01221 -0.63769 D32 2.87065 0.00010 0.00000 0.00427 0.00428 2.87493 D33 -1.19473 0.00120 0.00000 0.01310 0.01312 -1.18161 D34 -1.17468 0.00072 0.00000 0.01263 0.01263 -1.16204 D35 -1.61579 -0.00052 0.00000 0.00794 0.00795 -1.60785 D36 -3.10275 -0.00012 0.00000 -0.00100 -0.00100 -3.10375 D37 0.62486 0.00047 0.00000 0.01235 0.01235 0.63721 D38 1.59232 0.00064 0.00000 -0.00337 -0.00336 1.58896 D39 1.61237 0.00016 0.00000 -0.00384 -0.00384 1.60853 D40 1.17125 -0.00108 0.00000 -0.00853 -0.00853 1.16272 D41 -0.31571 -0.00068 0.00000 -0.01747 -0.01748 -0.33318 D42 -2.87128 -0.00009 0.00000 -0.00412 -0.00412 -2.87540 Item Value Threshold Converged? Maximum Force 0.012680 0.000450 NO RMS Force 0.003464 0.000300 NO Maximum Displacement 0.046960 0.001800 NO RMS Displacement 0.013947 0.001200 NO Predicted change in Energy=-2.026825D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.980407 -1.218855 -0.254455 2 6 0 -1.424839 0.000532 0.279095 3 1 0 -1.312586 -2.150053 0.199693 4 1 0 -0.824074 -1.293583 -1.327790 5 6 0 -0.979461 1.219554 -0.254617 6 1 0 -1.818121 0.000768 1.296039 7 1 0 -1.311029 2.150983 0.199510 8 1 0 -0.823455 1.293970 -1.328026 9 6 0 0.979446 -1.219547 0.254507 10 6 0 1.424906 -0.000510 -0.279053 11 1 0 1.310875 -2.150990 -0.199686 12 1 0 0.823343 -1.294064 1.327894 13 6 0 0.980345 1.218856 0.254489 14 1 0 1.818384 -0.000628 -1.295919 15 1 0 1.312647 2.150038 -0.199601 16 1 0 0.823798 1.293591 1.327788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403247 0.000000 3 H 1.087990 2.154976 0.000000 4 H 1.087231 2.148891 1.818073 0.000000 5 C 2.438409 1.403290 3.416375 2.737097 0.000000 6 H 2.143194 1.090343 2.466490 3.089976 2.143204 7 H 3.416314 2.154930 4.301036 3.799316 1.087993 8 H 2.737056 2.148832 3.799272 2.587553 1.087236 9 C 2.024862 2.696254 2.474319 2.400382 3.169501 10 C 2.696386 2.903890 3.513345 2.798178 2.696319 11 H 2.474237 3.513177 2.653686 2.562377 4.075442 12 H 2.400624 2.798264 2.562761 3.125162 3.474582 13 C 3.169544 2.696262 4.075547 3.474462 2.024853 14 H 3.225205 3.605435 4.081648 2.941995 3.225072 15 H 4.075604 3.513311 5.053916 4.206770 2.474387 16 H 3.474339 2.797879 4.206592 4.057221 2.400256 6 7 8 9 10 6 H 0.000000 7 H 2.466362 0.000000 8 H 3.089895 1.818121 0.000000 9 C 3.224956 4.075509 3.474569 0.000000 10 C 3.605294 3.513302 2.798419 1.403272 0.000000 11 H 4.081406 5.053782 4.206693 1.087990 2.154963 12 H 2.941928 4.206797 4.057557 1.087235 2.148822 13 C 3.224900 2.474324 2.400768 2.438404 1.403266 14 H 4.465693 4.081539 2.942163 2.143222 1.090340 15 H 4.081422 2.653859 2.563031 3.416334 2.154941 16 H 2.941451 2.562346 3.125186 2.737156 2.148945 11 12 13 14 15 11 H 0.000000 12 H 1.818106 0.000000 13 C 3.416342 2.737082 0.000000 14 H 2.466445 3.089899 2.143179 0.000000 15 H 4.301029 3.799276 1.087990 2.466383 0.000000 16 H 3.799416 2.587655 1.087227 3.089990 1.818073 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.979198 1.219121 -0.257804 2 6 0 1.425771 -0.000129 0.274270 3 1 0 1.312659 2.150423 0.195190 4 1 0 0.819208 1.293776 -1.330604 5 6 0 0.978921 -1.219288 -0.257896 6 1 0 1.822498 -0.000229 1.289875 7 1 0 1.312282 -2.150613 0.195130 8 1 0 0.819297 -1.293777 -1.330767 9 6 0 -0.978918 1.219290 0.257799 10 6 0 -1.425850 0.000116 -0.274214 11 1 0 -1.312140 2.150630 -0.195293 12 1 0 -0.819198 1.293881 1.330648 13 6 0 -0.979148 -1.219113 0.257851 14 1 0 -1.822772 0.000097 -1.289741 15 1 0 -1.312733 -2.150399 -0.195085 16 1 0 -0.818943 -1.293775 1.330615 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4977237 3.9860778 2.4308053 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.7140530302 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=19758005. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.556524031 A.U. after 11 cycles Convg = 0.3001D-08 -V/T = 2.0102 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 0.003130774 0.001390564 0.001885015 2 6 -0.004414376 0.000020607 -0.002732444 3 1 -0.001226312 -0.000236234 -0.000035538 4 1 -0.000948087 -0.000032714 -0.000284355 5 6 0.003096197 -0.001419644 0.001890044 6 1 0.000819289 -0.000004158 0.000229277 7 1 -0.001220953 0.000241400 -0.000043994 8 1 -0.000923349 0.000045081 -0.000277803 9 6 -0.003100014 0.001405188 -0.001880045 10 6 0.004402155 -0.000008156 0.002729155 11 1 0.001231728 -0.000239542 0.000042976 12 1 0.000927025 -0.000044527 0.000278338 13 6 -0.003131662 -0.001389066 -0.001894713 14 1 -0.000821537 -0.000000058 -0.000231340 15 1 0.001223200 0.000240485 0.000038368 16 1 0.000955920 0.000030776 0.000287061 ------------------------------------------------------------------- Cartesian Forces: Max 0.004414376 RMS 0.001621689 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000889450 RMS 0.000373589 Search for a local minimum. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.05D-03 DEPred=-2.03D-03 R= 1.01D+00 SS= 1.41D+00 RLast= 1.38D-01 DXNew= 5.0454D-01 4.1409D-01 Trust test= 1.01D+00 RLast= 1.38D-01 DXMaxT set to 4.14D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02262 0.02274 0.03141 0.03252 0.03528 Eigenvalues --- 0.04344 0.05145 0.05278 0.05313 0.05398 Eigenvalues --- 0.05653 0.06323 0.06628 0.07671 0.08173 Eigenvalues --- 0.10160 0.11097 0.11133 0.12507 0.14103 Eigenvalues --- 0.14382 0.14513 0.14694 0.15091 0.15266 Eigenvalues --- 0.15378 0.15559 0.18070 0.28701 0.28713 Eigenvalues --- 0.31021 0.31131 0.31298 0.32047 0.32560 Eigenvalues --- 0.33533 0.36500 0.36771 0.41562 0.44843 Eigenvalues --- 0.47443 0.50856 RFO step: Lambda=-2.43219819D-04 EMin= 2.26188046D-02 Quartic linear search produced a step of 0.04579. Iteration 1 RMS(Cart)= 0.00345263 RMS(Int)= 0.00002682 Iteration 2 RMS(Cart)= 0.00001725 RMS(Int)= 0.00002010 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65175 -0.00087 0.00121 -0.00165 -0.00044 2.65132 R2 2.05600 0.00029 0.00104 0.00167 0.00271 2.05871 R3 2.05457 0.00014 0.00113 0.00072 0.00184 2.05641 R4 3.82643 -0.00035 0.00038 -0.00014 0.00024 3.82667 R5 4.67563 0.00045 0.00147 0.00866 0.01014 4.68577 R6 4.53652 0.00012 0.00071 0.00717 0.00788 4.54440 R7 2.65183 -0.00089 0.00121 -0.00169 -0.00048 2.65135 R8 2.06045 -0.00008 0.00125 0.00007 0.00132 2.06177 R9 4.67579 0.00045 0.00147 0.00861 0.01009 4.68587 R10 4.53606 0.00013 0.00072 0.00732 0.00803 4.54410 R11 2.05601 0.00029 0.00104 0.00166 0.00270 2.05871 R12 2.05458 0.00014 0.00112 0.00070 0.00183 2.05640 R13 3.82642 -0.00035 0.00038 -0.00015 0.00023 3.82664 R14 4.67591 0.00045 0.00147 0.00861 0.01009 4.68600 R15 4.53583 0.00013 0.00072 0.00737 0.00809 4.54391 R16 4.67579 0.00044 0.00147 0.00857 0.01004 4.68583 R17 4.53679 0.00011 0.00071 0.00712 0.00783 4.54462 R18 2.65180 -0.00088 0.00121 -0.00168 -0.00047 2.65133 R19 2.05600 0.00029 0.00104 0.00167 0.00270 2.05871 R20 2.05458 0.00014 0.00112 0.00071 0.00183 2.05641 R21 2.65179 -0.00088 0.00121 -0.00166 -0.00045 2.65134 R22 2.06044 -0.00007 0.00125 0.00007 0.00132 2.06177 R23 2.05600 0.00029 0.00104 0.00166 0.00271 2.05871 R24 2.05456 0.00014 0.00113 0.00072 0.00185 2.05641 A1 2.08098 -0.00042 0.00018 -0.00384 -0.00370 2.07727 A2 2.07217 -0.00010 -0.00012 -0.00222 -0.00239 2.06978 A3 1.78367 0.00035 0.00028 0.00579 0.00608 1.78976 A4 2.22971 0.00034 0.00034 0.00483 0.00518 2.23488 A5 1.58537 0.00022 0.00027 0.00634 0.00663 1.59200 A6 1.97921 0.00000 -0.00033 -0.00226 -0.00264 1.97658 A7 1.52183 0.00036 0.00009 0.00545 0.00554 1.52737 A8 1.49818 0.00034 0.00023 0.00411 0.00435 1.50253 A9 1.43316 0.00022 -0.00010 0.00364 0.00355 1.43671 A10 2.14186 0.00023 0.00006 0.00309 0.00314 2.14499 A11 0.76382 0.00003 0.00014 -0.00153 -0.00141 0.76241 A12 2.10568 -0.00053 0.00012 -0.00327 -0.00321 2.10246 A13 2.05902 0.00016 -0.00018 -0.00125 -0.00148 2.05754 A14 2.05897 0.00017 -0.00017 -0.00119 -0.00141 2.05756 A15 2.08084 -0.00041 0.00018 -0.00380 -0.00367 2.07717 A16 2.07201 -0.00009 -0.00012 -0.00216 -0.00232 2.06969 A17 1.78366 0.00035 0.00028 0.00580 0.00609 1.78975 A18 2.22965 0.00034 0.00034 0.00484 0.00519 2.23484 A19 1.58530 0.00021 0.00026 0.00634 0.00662 1.59192 A20 1.97929 -0.00001 -0.00033 -0.00230 -0.00267 1.97661 A21 1.52187 0.00036 0.00008 0.00542 0.00550 1.52736 A22 1.49810 0.00035 0.00023 0.00413 0.00437 1.50247 A23 1.43366 0.00021 -0.00011 0.00353 0.00343 1.43709 A24 2.14239 0.00022 0.00005 0.00296 0.00301 2.14539 A25 0.76383 0.00003 0.00014 -0.00154 -0.00141 0.76242 A26 1.78379 0.00034 0.00027 0.00575 0.00604 1.78982 A27 0.76382 0.00003 0.00014 -0.00153 -0.00140 0.76242 A28 2.22980 0.00033 0.00034 0.00480 0.00514 2.23494 A29 1.52176 0.00037 0.00009 0.00547 0.00556 1.52732 A30 1.43346 0.00021 -0.00011 0.00355 0.00345 1.43691 A31 1.58546 0.00021 0.00026 0.00630 0.00658 1.59204 A32 1.49802 0.00035 0.00023 0.00417 0.00441 1.50243 A33 2.14218 0.00023 0.00005 0.00299 0.00304 2.14522 A34 2.08092 -0.00042 0.00018 -0.00384 -0.00370 2.07722 A35 2.07202 -0.00009 -0.00012 -0.00215 -0.00231 2.06971 A36 1.97926 -0.00001 -0.00033 -0.00229 -0.00266 1.97660 A37 2.10567 -0.00053 0.00012 -0.00326 -0.00321 2.10246 A38 2.05903 0.00016 -0.00017 -0.00122 -0.00144 2.05759 A39 2.05897 0.00016 -0.00018 -0.00121 -0.00144 2.05753 A40 1.78373 0.00035 0.00028 0.00578 0.00607 1.78980 A41 0.76379 0.00003 0.00014 -0.00152 -0.00140 0.76239 A42 2.22974 0.00034 0.00034 0.00483 0.00518 2.23492 A43 1.52192 0.00036 0.00008 0.00544 0.00552 1.52744 A44 1.43306 0.00023 -0.00010 0.00368 0.00358 1.43664 A45 1.58539 0.00022 0.00027 0.00635 0.00663 1.59202 A46 1.49832 0.00034 0.00023 0.00412 0.00436 1.50268 A47 2.14170 0.00024 0.00006 0.00313 0.00318 2.14488 A48 2.08089 -0.00041 0.00018 -0.00379 -0.00365 2.07724 A49 2.07224 -0.00010 -0.00013 -0.00227 -0.00245 2.06979 A50 1.97922 0.00000 -0.00033 -0.00227 -0.00264 1.97658 D1 3.10375 0.00006 0.00004 -0.00194 -0.00191 3.10184 D2 0.33319 0.00064 0.00080 0.01537 0.01615 0.34934 D3 -0.63720 -0.00087 -0.00057 -0.01762 -0.01817 -0.65537 D4 2.87543 -0.00028 0.00019 -0.00030 -0.00010 2.87532 D5 1.18171 -0.00043 -0.00060 -0.00993 -0.01053 1.17118 D6 -1.58885 0.00015 0.00016 0.00738 0.00754 -1.58131 D7 1.16212 -0.00038 -0.00058 -0.01074 -0.01131 1.15081 D8 -1.60844 0.00020 0.00018 0.00658 0.00675 -1.60168 D9 1.60801 -0.00047 -0.00037 -0.01032 -0.01067 1.59735 D10 -1.16255 0.00011 0.00039 0.00700 0.00740 -1.15515 D11 -0.95163 -0.00030 0.00035 0.00121 0.00159 -0.95005 D12 -3.10377 -0.00005 -0.00004 0.00198 0.00196 -3.10182 D13 0.63757 0.00086 0.00057 0.01755 0.01810 0.65567 D14 -1.18179 0.00044 0.00060 0.00996 0.01056 -1.17123 D15 -1.16229 0.00038 0.00058 0.01077 0.01135 -1.15095 D16 -1.60817 0.00048 0.00037 0.01038 0.01073 -1.59743 D17 -0.33320 -0.00064 -0.00080 -0.01534 -0.01612 -0.34933 D18 -2.87505 0.00028 -0.00019 0.00022 0.00002 -2.87503 D19 1.58878 -0.00015 -0.00015 -0.00736 -0.00752 1.58126 D20 1.60828 -0.00021 -0.00018 -0.00656 -0.00673 1.60154 D21 1.16240 -0.00011 -0.00039 -0.00695 -0.00735 1.15506 D22 0.95177 0.00030 -0.00036 -0.00126 -0.00164 0.95013 D23 1.18155 -0.00043 -0.00060 -0.00989 -0.01048 1.17107 D24 -1.58901 0.00015 0.00016 0.00740 0.00756 -1.58145 D25 1.16199 -0.00038 -0.00057 -0.01069 -0.01126 1.15073 D26 -1.60857 0.00020 0.00018 0.00660 0.00678 -1.60179 D27 1.60792 -0.00047 -0.00036 -0.01030 -0.01065 1.59727 D28 -1.16264 0.00011 0.00039 0.00700 0.00739 -1.15525 D29 3.10352 0.00006 0.00004 -0.00189 -0.00186 3.10167 D30 0.33297 0.00064 0.00080 0.01540 0.01618 0.34915 D31 -0.63769 -0.00086 -0.00056 -0.01748 -0.01802 -0.65571 D32 2.87493 -0.00028 0.00020 -0.00019 0.00002 2.87495 D33 -1.18161 0.00044 0.00060 0.00990 0.01050 -1.17111 D34 -1.16204 0.00038 0.00058 0.01072 0.01130 -1.15075 D35 -1.60785 0.00047 0.00036 0.01027 0.01062 -1.59723 D36 -3.10375 -0.00006 -0.00005 0.00190 0.00186 -3.10189 D37 0.63721 0.00087 0.00057 0.01760 0.01815 0.65536 D38 1.58896 -0.00015 -0.00015 -0.00739 -0.00754 1.58142 D39 1.60853 -0.00020 -0.00018 -0.00657 -0.00674 1.60178 D40 1.16272 -0.00011 -0.00039 -0.00702 -0.00742 1.15531 D41 -0.33318 -0.00064 -0.00080 -0.01540 -0.01618 -0.34936 D42 -2.87540 0.00028 -0.00019 0.00031 0.00011 -2.87529 Item Value Threshold Converged? Maximum Force 0.000889 0.000450 NO RMS Force 0.000374 0.000300 NO Maximum Displacement 0.014013 0.001800 NO RMS Displacement 0.003458 0.001200 NO Predicted change in Energy=-1.235362D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.980612 -1.217528 -0.253841 2 6 0 -1.432254 0.000539 0.276052 3 1 0 -1.318119 -2.148737 0.199793 4 1 0 -0.829106 -1.293546 -1.328764 5 6 0 -0.979704 1.218224 -0.253994 6 1 0 -1.821038 0.000735 1.295473 7 1 0 -1.316565 2.149677 0.199616 8 1 0 -0.828442 1.293988 -1.328965 9 6 0 0.979683 -1.218212 0.253913 10 6 0 1.432285 -0.000515 -0.276035 11 1 0 1.316473 -2.149671 -0.199732 12 1 0 0.828317 -1.294046 1.328866 13 6 0 0.980555 1.217538 0.253843 14 1 0 1.821231 -0.000652 -1.295393 15 1 0 1.318168 2.148746 -0.199708 16 1 0 0.828902 1.293522 1.328746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403016 0.000000 3 H 1.089424 2.153655 0.000000 4 H 1.088206 2.147993 1.818508 0.000000 5 C 2.435753 1.403035 3.414217 2.736201 0.000000 6 H 2.142628 1.091042 2.464482 3.089613 2.142655 7 H 3.414171 2.153607 4.298415 3.798598 1.089423 8 H 2.736194 2.147947 3.798584 2.587533 1.088202 9 C 2.024987 2.702459 2.479657 2.404632 3.167552 10 C 2.702534 2.917257 3.522215 2.809636 2.702499 11 H 2.479600 3.522112 2.664713 2.571220 4.076529 12 H 2.404795 2.809725 2.571476 3.132099 3.476476 13 C 3.167565 2.702449 4.076596 3.476357 2.024973 14 H 3.227374 3.613116 4.087220 2.949063 3.227291 15 H 4.076656 3.522210 5.057467 4.211286 2.479724 16 H 3.476247 2.809412 4.211102 4.062544 2.404535 6 7 8 9 10 6 H 0.000000 7 H 2.464417 0.000000 8 H 3.089567 1.818524 0.000000 9 C 3.227184 4.076565 3.476487 0.000000 10 C 3.612997 3.522180 2.809855 1.403025 0.000000 11 H 4.087035 5.057347 4.211248 1.089421 2.153626 12 H 2.949009 4.211289 4.062860 1.088203 2.147954 13 C 3.227155 2.479635 2.404911 2.435749 1.403026 14 H 4.469755 4.087142 2.949235 2.142663 1.091041 15 H 4.087069 2.664823 2.571725 3.414198 2.153642 16 H 2.948658 2.571180 3.132127 2.736203 2.148005 11 12 13 14 15 11 H 0.000000 12 H 1.818516 0.000000 13 C 3.414186 2.736221 0.000000 14 H 2.464454 3.089576 2.142627 0.000000 15 H 4.298417 3.798593 1.089422 2.464449 0.000000 16 H 3.798624 2.587568 1.088205 3.089613 1.818506 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.979430 1.217913 -0.256529 2 6 0 1.432986 0.000045 0.272187 3 1 0 1.317793 2.149273 0.196155 4 1 0 0.824987 1.293828 -1.331041 5 6 0 0.979486 -1.217840 -0.256586 6 1 0 1.824524 0.000044 1.290553 7 1 0 1.317942 -2.149141 0.196147 8 1 0 0.825348 -1.293705 -1.331141 9 6 0 -0.979485 1.217840 0.256524 10 6 0 -1.433037 -0.000057 -0.272151 11 1 0 -1.317870 2.149148 -0.196245 12 1 0 -0.825243 1.293777 1.331061 13 6 0 -0.979393 -1.217910 0.256550 14 1 0 -1.824737 -0.000114 -1.290454 15 1 0 -1.317862 -2.149270 -0.196050 16 1 0 -0.824803 -1.293791 1.331042 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5068337 3.9674968 2.4253876 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.5688139676 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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=19758005. SCF Done: E(RB3LYP) = -234.556705410 A.U. after 9 cycles Convg = 0.2535D-08 -V/T = 2.0102 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 0.002408968 -0.000320404 0.001095264 2 6 -0.002266528 0.000002055 -0.001153870 3 1 -0.000543773 0.000357762 -0.000339367 4 1 -0.000580045 0.000014498 0.000305604 5 6 0.002389569 0.000309533 0.001103705 6 1 0.000621104 -0.000000197 -0.000253297 7 1 -0.000541915 -0.000352420 -0.000344376 8 1 -0.000560801 -0.000007614 0.000304888 9 6 -0.002392125 -0.000316463 -0.001097000 10 6 0.002261526 0.000000445 0.001150108 11 1 0.000548166 0.000353325 0.000343597 12 1 0.000565303 0.000009009 -0.000306114 13 6 -0.002411970 0.000320797 -0.001095373 14 1 -0.000623290 -0.000001486 0.000252115 15 1 0.000540908 -0.000354938 0.000338778 16 1 0.000584904 -0.000013900 -0.000304660 ------------------------------------------------------------------- Cartesian Forces: Max 0.002411970 RMS 0.000978109 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000479273 RMS 0.000217104 Search for a local minimum. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.81D-04 DEPred=-1.24D-04 R= 1.47D+00 SS= 1.41D+00 RLast= 7.73D-02 DXNew= 6.9642D-01 2.3194D-01 Trust test= 1.47D+00 RLast= 7.73D-02 DXMaxT set to 4.14D-01 ITU= 1 1 0 Eigenvalues --- 0.01606 0.02278 0.02730 0.03142 0.03253 Eigenvalues --- 0.04231 0.05127 0.05175 0.05325 0.05394 Eigenvalues --- 0.05674 0.06340 0.06631 0.07490 0.07712 Eigenvalues --- 0.10116 0.11041 0.11077 0.12981 0.14066 Eigenvalues --- 0.14238 0.14430 0.15049 0.15069 0.15227 Eigenvalues --- 0.15367 0.15505 0.18079 0.28679 0.28690 Eigenvalues --- 0.30995 0.31122 0.32042 0.32456 0.32540 Eigenvalues --- 0.34352 0.36500 0.38320 0.41649 0.44843 Eigenvalues --- 0.47443 0.50916 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.76280682D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.84599 -0.84599 Iteration 1 RMS(Cart)= 0.00358830 RMS(Int)= 0.00005675 Iteration 2 RMS(Cart)= 0.00002991 RMS(Int)= 0.00004916 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004916 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.65132 -0.00004 -0.00037 0.00165 0.00129 2.65260 R2 2.05871 -0.00019 0.00229 -0.00109 0.00122 2.05993 R3 2.05641 -0.00029 0.00156 -0.00117 0.00040 2.05681 R4 3.82667 -0.00044 0.00020 -0.01134 -0.01114 3.81553 R5 4.68577 -0.00003 0.00857 -0.00427 0.00430 4.69006 R6 4.54440 -0.00010 0.00667 -0.00555 0.00112 4.54552 R7 2.65135 -0.00004 -0.00041 0.00166 0.00125 2.65260 R8 2.06177 -0.00045 0.00112 -0.00130 -0.00018 2.06159 R9 4.68587 -0.00003 0.00853 -0.00431 0.00422 4.69009 R10 4.54410 -0.00009 0.00680 -0.00546 0.00134 4.54543 R11 2.05871 -0.00019 0.00229 -0.00108 0.00122 2.05993 R12 2.05640 -0.00029 0.00154 -0.00116 0.00039 2.05680 R13 3.82664 -0.00044 0.00019 -0.01136 -0.01117 3.81547 R14 4.68600 -0.00003 0.00853 -0.00435 0.00418 4.69018 R15 4.54391 -0.00009 0.00684 -0.00543 0.00141 4.54532 R16 4.68583 -0.00003 0.00849 -0.00432 0.00416 4.68999 R17 4.54462 -0.00010 0.00662 -0.00560 0.00102 4.54564 R18 2.65133 -0.00004 -0.00039 0.00166 0.00126 2.65259 R19 2.05871 -0.00019 0.00229 -0.00108 0.00122 2.05993 R20 2.05641 -0.00029 0.00155 -0.00117 0.00039 2.05680 R21 2.65134 -0.00004 -0.00038 0.00166 0.00127 2.65261 R22 2.06177 -0.00045 0.00112 -0.00130 -0.00018 2.06159 R23 2.05871 -0.00019 0.00229 -0.00109 0.00122 2.05993 R24 2.05641 -0.00029 0.00156 -0.00117 0.00040 2.05681 A1 2.07727 -0.00018 -0.00313 -0.00064 -0.00388 2.07339 A2 2.06978 -0.00012 -0.00202 -0.00163 -0.00375 2.06603 A3 1.78976 0.00007 0.00515 0.00123 0.00638 1.79614 A4 2.23488 0.00000 0.00438 0.00098 0.00534 2.24023 A5 1.59200 0.00013 0.00561 0.00259 0.00822 1.60022 A6 1.97658 -0.00007 -0.00223 -0.00259 -0.00495 1.97163 A7 1.52737 0.00038 0.00468 0.00435 0.00904 1.53640 A8 1.50253 0.00026 0.00368 0.00270 0.00641 1.50894 A9 1.43671 0.00024 0.00300 0.00210 0.00513 1.44185 A10 2.14499 0.00019 0.00265 0.00298 0.00562 2.15061 A11 0.76241 -0.00010 -0.00119 -0.00028 -0.00150 0.76091 A12 2.10246 0.00004 -0.00272 0.00284 -0.00001 2.10246 A13 2.05754 -0.00007 -0.00125 -0.00254 -0.00390 2.05364 A14 2.05756 -0.00007 -0.00120 -0.00256 -0.00387 2.05369 A15 2.07717 -0.00017 -0.00310 -0.00060 -0.00381 2.07336 A16 2.06969 -0.00011 -0.00197 -0.00162 -0.00368 2.06601 A17 1.78975 0.00007 0.00515 0.00123 0.00638 1.79613 A18 2.23484 0.00000 0.00439 0.00098 0.00536 2.24020 A19 1.59192 0.00013 0.00560 0.00261 0.00823 1.60015 A20 1.97661 -0.00007 -0.00226 -0.00260 -0.00499 1.97163 A21 1.52736 0.00038 0.00465 0.00434 0.00900 1.53636 A22 1.50247 0.00026 0.00370 0.00271 0.00644 1.50891 A23 1.43709 0.00023 0.00290 0.00202 0.00495 1.44204 A24 2.14539 0.00018 0.00254 0.00288 0.00541 2.15081 A25 0.76242 -0.00010 -0.00119 -0.00029 -0.00151 0.76092 A26 1.78982 0.00007 0.00511 0.00121 0.00632 1.79615 A27 0.76242 -0.00010 -0.00119 -0.00029 -0.00150 0.76092 A28 2.23494 0.00000 0.00435 0.00096 0.00529 2.24023 A29 1.52732 0.00038 0.00470 0.00436 0.00908 1.53639 A30 1.43691 0.00023 0.00292 0.00204 0.00499 1.44190 A31 1.59204 0.00013 0.00556 0.00258 0.00816 1.60020 A32 1.50243 0.00027 0.00373 0.00273 0.00649 1.50892 A33 2.14522 0.00018 0.00257 0.00291 0.00546 2.15068 A34 2.07722 -0.00017 -0.00313 -0.00062 -0.00386 2.07336 A35 2.06971 -0.00011 -0.00195 -0.00162 -0.00367 2.06604 A36 1.97660 -0.00007 -0.00225 -0.00259 -0.00497 1.97163 A37 2.10246 0.00004 -0.00271 0.00284 0.00000 2.10246 A38 2.05759 -0.00007 -0.00122 -0.00257 -0.00390 2.05369 A39 2.05753 -0.00007 -0.00122 -0.00253 -0.00386 2.05367 A40 1.78980 0.00007 0.00514 0.00122 0.00636 1.79616 A41 0.76239 -0.00010 -0.00118 -0.00027 -0.00148 0.76091 A42 2.23492 0.00000 0.00438 0.00098 0.00534 2.24026 A43 1.52744 0.00038 0.00467 0.00433 0.00901 1.53645 A44 1.43664 0.00024 0.00303 0.00212 0.00518 1.44183 A45 1.59202 0.00013 0.00561 0.00259 0.00821 1.60023 A46 1.50268 0.00026 0.00369 0.00268 0.00639 1.50906 A47 2.14488 0.00019 0.00269 0.00301 0.00569 2.15056 A48 2.07724 -0.00017 -0.00309 -0.00064 -0.00384 2.07340 A49 2.06979 -0.00012 -0.00207 -0.00163 -0.00380 2.06599 A50 1.97658 -0.00007 -0.00224 -0.00260 -0.00496 1.97162 D1 3.10184 0.00017 -0.00162 0.00161 -0.00006 3.10178 D2 0.34934 0.00044 0.01367 0.00862 0.02223 0.37158 D3 -0.65537 -0.00048 -0.01537 -0.00769 -0.02302 -0.67839 D4 2.87532 -0.00021 -0.00009 -0.00068 -0.00073 2.87459 D5 1.17118 -0.00016 -0.00891 -0.00383 -0.01274 1.15845 D6 -1.58131 0.00011 0.00638 0.00318 0.00955 -1.57176 D7 1.15081 -0.00024 -0.00957 -0.00539 -0.01496 1.13585 D8 -1.60168 0.00003 0.00571 0.00162 0.00733 -1.59435 D9 1.59735 -0.00021 -0.00902 -0.00293 -0.01194 1.58541 D10 -1.15515 0.00007 0.00626 0.00409 0.01035 -1.14480 D11 -0.95005 0.00011 0.00134 0.00421 0.00557 -0.94447 D12 -3.10182 -0.00017 0.00166 -0.00162 0.00008 -3.10173 D13 0.65567 0.00047 0.01531 0.00761 0.02288 0.67855 D14 -1.17123 0.00016 0.00894 0.00384 0.01277 -1.15846 D15 -1.15095 0.00024 0.00960 0.00542 0.01502 -1.13593 D16 -1.59743 0.00021 0.00908 0.00294 0.01201 -1.58542 D17 -0.34933 -0.00044 -0.01364 -0.00862 -0.02221 -0.37154 D18 -2.87503 0.00020 0.00002 0.00060 0.00058 -2.87444 D19 1.58126 -0.00011 -0.00636 -0.00317 -0.00952 1.57174 D20 1.60154 -0.00003 -0.00570 -0.00159 -0.00728 1.59427 D21 1.15506 -0.00006 -0.00622 -0.00406 -0.01028 1.14477 D22 0.95013 -0.00011 -0.00139 -0.00422 -0.00563 0.94450 D23 1.17107 -0.00016 -0.00887 -0.00381 -0.01268 1.15839 D24 -1.58145 0.00011 0.00639 0.00319 0.00958 -1.57186 D25 1.15073 -0.00024 -0.00953 -0.00538 -0.01491 1.13582 D26 -1.60179 0.00003 0.00573 0.00163 0.00735 -1.59444 D27 1.59727 -0.00021 -0.00901 -0.00292 -0.01191 1.58536 D28 -1.15525 0.00006 0.00626 0.00409 0.01035 -1.14489 D29 3.10167 0.00017 -0.00157 0.00165 0.00003 3.10170 D30 0.34915 0.00044 0.01369 0.00866 0.02230 0.37145 D31 -0.65571 -0.00047 -0.01525 -0.00760 -0.02280 -0.67851 D32 2.87495 -0.00020 0.00002 -0.00059 -0.00054 2.87442 D33 -1.17111 0.00016 0.00888 0.00381 0.01269 -1.15842 D34 -1.15075 0.00024 0.00956 0.00536 0.01492 -1.13583 D35 -1.59723 0.00021 0.00899 0.00289 0.01187 -1.58536 D36 -3.10189 -0.00017 0.00158 -0.00161 0.00001 -3.10188 D37 0.65536 0.00048 0.01535 0.00770 0.02301 0.67837 D38 1.58142 -0.00011 -0.00638 -0.00320 -0.00958 1.57184 D39 1.60178 -0.00003 -0.00571 -0.00165 -0.00735 1.59443 D40 1.15531 -0.00007 -0.00627 -0.00412 -0.01040 1.14490 D41 -0.34936 -0.00044 -0.01369 -0.00862 -0.02226 -0.37162 D42 -2.87529 0.00021 0.00009 0.00068 0.00074 -2.87456 Item Value Threshold Converged? Maximum Force 0.000479 0.000450 NO RMS Force 0.000217 0.000300 YES Maximum Displacement 0.011169 0.001800 NO RMS Displacement 0.003592 0.001200 NO Predicted change in Energy=-8.778052D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.977834 -1.218111 -0.252721 2 6 0 -1.436879 0.000535 0.271248 3 1 0 -1.323938 -2.147676 0.199353 4 1 0 -0.833717 -1.297015 -1.328663 5 6 0 -0.976969 1.218800 -0.252849 6 1 0 -1.818978 0.000698 1.293094 7 1 0 -1.322395 2.148638 0.199179 8 1 0 -0.832948 1.297509 -1.328813 9 6 0 0.976947 -1.218785 0.252803 10 6 0 1.436864 -0.000513 -0.271261 11 1 0 1.322384 -2.148616 -0.199230 12 1 0 0.832833 -1.297529 1.328753 13 6 0 0.977777 1.218127 0.252695 14 1 0 1.819066 -0.000679 -1.293068 15 1 0 1.323957 2.147706 -0.199286 16 1 0 0.833603 1.296974 1.328636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403697 0.000000 3 H 1.090068 2.152378 0.000000 4 H 1.088416 2.146429 1.816253 0.000000 5 C 2.436912 1.403697 3.414386 2.739931 0.000000 6 H 2.140692 1.090948 2.461066 3.086812 2.140722 7 H 3.414372 2.152358 4.296314 3.800741 1.090067 8 H 2.739948 2.146409 3.800745 2.594524 1.088409 9 C 2.019089 2.704374 2.481888 2.405339 3.164695 10 C 2.704377 2.924502 3.528996 2.820382 2.704376 11 H 2.481874 3.528984 2.676171 2.578684 4.077915 12 H 2.405386 2.820439 2.578751 3.136758 3.479765 13 C 3.164667 2.704337 4.077912 3.479676 2.019061 14 H 3.222904 3.612238 4.088446 2.952797 3.222886 15 H 4.077968 3.529017 5.061677 4.218667 2.481934 16 H 3.479605 2.820268 4.218516 4.070624 2.405281 6 7 8 9 10 6 H 0.000000 7 H 2.461074 0.000000 8 H 3.086805 1.816242 0.000000 9 C 3.222815 4.077914 3.479794 0.000000 10 C 3.612161 3.528976 2.820519 1.403693 0.000000 11 H 4.088366 5.061618 4.218672 1.090067 2.152357 12 H 2.952756 4.218650 4.070836 1.088411 2.146426 13 C 3.222794 2.481835 2.405451 2.436912 1.403700 14 H 4.463585 4.088415 2.952922 2.140715 1.090948 15 H 4.088384 2.676183 2.578935 3.414391 2.152388 16 H 2.952588 2.578630 3.136786 2.739893 2.146408 11 12 13 14 15 11 H 0.000000 12 H 1.816244 0.000000 13 C 3.414374 2.739969 0.000000 14 H 2.461058 3.086813 2.140709 0.000000 15 H 4.296323 3.800757 1.090067 2.461108 0.000000 16 H 3.800707 2.594504 1.088417 3.086806 1.816243 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.976799 1.218614 -0.254256 2 6 0 1.437276 0.000231 0.269066 3 1 0 1.323111 2.148379 0.197246 4 1 0 0.830998 1.297394 -1.329981 5 6 0 0.977199 -1.218297 -0.254274 6 1 0 1.820935 0.000312 1.290326 7 1 0 1.323798 -2.147935 0.197268 8 1 0 0.831577 -1.297130 -1.330013 9 6 0 -0.977208 1.218296 0.254252 10 6 0 -1.437291 -0.000238 -0.269054 11 1 0 -1.323817 2.147927 -0.197295 12 1 0 -0.831492 1.297164 1.329977 13 6 0 -0.976773 -1.218616 0.254255 14 1 0 -1.821054 -0.000317 -1.290276 15 1 0 -1.323160 -2.148396 -0.197156 16 1 0 -0.830914 -1.297340 1.329978 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5076587 3.9665475 2.4227931 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.5295200457 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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=19758005. SCF Done: E(RB3LYP) = -234.556814921 A.U. after 9 cycles Convg = 0.3035D-08 -V/T = 2.0103 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 0.001613358 -0.000763519 0.000258211 2 6 -0.000274079 -0.000009572 0.000373174 3 1 0.000033067 0.000555264 -0.000186034 4 1 -0.000042041 0.000057568 0.000282509 5 6 0.001614682 0.000768887 0.000265644 6 1 0.000064988 0.000002243 -0.000223351 7 1 0.000031277 -0.000553594 -0.000187397 8 1 -0.000033207 -0.000056694 0.000278646 9 6 -0.001612670 -0.000767404 -0.000263737 10 6 0.000275762 0.000003460 -0.000374974 11 1 -0.000031293 0.000553500 0.000187011 12 1 0.000037200 0.000058345 -0.000280011 13 6 -0.001618651 0.000763403 -0.000252342 14 1 -0.000066504 -0.000000962 0.000223084 15 1 -0.000035397 -0.000555076 0.000182658 16 1 0.000043506 -0.000055850 -0.000283091 ------------------------------------------------------------------- Cartesian Forces: Max 0.001618651 RMS 0.000564458 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000500401 RMS 0.000159935 Search for a local minimum. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.10D-04 DEPred=-8.78D-05 R= 1.25D+00 SS= 1.41D+00 RLast= 9.57D-02 DXNew= 6.9642D-01 2.8698D-01 Trust test= 1.25D+00 RLast= 9.57D-02 DXMaxT set to 4.14D-01 ITU= 1 1 1 0 Eigenvalues --- 0.01250 0.02282 0.02613 0.03141 0.03249 Eigenvalues --- 0.04678 0.05105 0.05343 0.05386 0.05389 Eigenvalues --- 0.05706 0.06373 0.06645 0.07284 0.07771 Eigenvalues --- 0.10091 0.10978 0.11014 0.13202 0.14013 Eigenvalues --- 0.14083 0.14339 0.15002 0.15077 0.15188 Eigenvalues --- 0.15355 0.15520 0.18097 0.28616 0.28627 Eigenvalues --- 0.30939 0.31092 0.32007 0.32152 0.32492 Eigenvalues --- 0.33526 0.36500 0.36782 0.41721 0.44858 Eigenvalues --- 0.47443 0.52285 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.08571952D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.62378 -0.96449 0.34071 Iteration 1 RMS(Cart)= 0.00209413 RMS(Int)= 0.00001397 Iteration 2 RMS(Cart)= 0.00000917 RMS(Int)= 0.00001099 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001099 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.65260 0.00019 0.00095 0.00015 0.00110 2.65370 R2 2.05993 -0.00030 -0.00016 -0.00036 -0.00051 2.05942 R3 2.05681 -0.00016 -0.00038 0.00034 -0.00003 2.05677 R4 3.81553 -0.00050 -0.00703 -0.01061 -0.01764 3.79789 R5 4.69006 -0.00034 -0.00077 -0.00627 -0.00705 4.68301 R6 4.54552 -0.00027 -0.00199 -0.00720 -0.00920 4.53632 R7 2.65260 0.00020 0.00094 0.00016 0.00110 2.65370 R8 2.06159 -0.00023 -0.00056 0.00038 -0.00018 2.06142 R9 4.69009 -0.00034 -0.00081 -0.00629 -0.00711 4.68298 R10 4.54543 -0.00027 -0.00190 -0.00717 -0.00907 4.53636 R11 2.05993 -0.00030 -0.00016 -0.00036 -0.00051 2.05942 R12 2.05680 -0.00015 -0.00038 0.00035 -0.00003 2.05677 R13 3.81547 -0.00050 -0.00705 -0.01064 -0.01768 3.79779 R14 4.69018 -0.00034 -0.00083 -0.00634 -0.00718 4.68299 R15 4.54532 -0.00027 -0.00188 -0.00716 -0.00904 4.53628 R16 4.68999 -0.00034 -0.00083 -0.00630 -0.00713 4.68286 R17 4.54564 -0.00027 -0.00203 -0.00725 -0.00928 4.53636 R18 2.65259 0.00020 0.00095 0.00015 0.00110 2.65369 R19 2.05993 -0.00030 -0.00016 -0.00036 -0.00051 2.05942 R20 2.05680 -0.00015 -0.00038 0.00034 -0.00003 2.05677 R21 2.65261 0.00020 0.00095 0.00015 0.00110 2.65371 R22 2.06159 -0.00023 -0.00056 0.00038 -0.00018 2.06142 R23 2.05993 -0.00030 -0.00016 -0.00036 -0.00051 2.05942 R24 2.05681 -0.00016 -0.00038 0.00034 -0.00003 2.05678 A1 2.07339 -0.00017 -0.00116 -0.00222 -0.00340 2.06999 A2 2.06603 -0.00003 -0.00153 -0.00009 -0.00163 2.06440 A3 1.79614 -0.00003 0.00191 0.00109 0.00299 1.79913 A4 2.24023 -0.00008 0.00157 0.00143 0.00298 2.24320 A5 1.60022 -0.00001 0.00287 0.00049 0.00334 1.60356 A6 1.97163 0.00003 -0.00219 -0.00033 -0.00255 1.96908 A7 1.53640 0.00029 0.00375 0.00225 0.00601 1.54241 A8 1.50894 0.00012 0.00251 0.00124 0.00376 1.51270 A9 1.44185 0.00012 0.00199 0.00070 0.00270 1.44455 A10 2.15061 0.00013 0.00244 0.00201 0.00444 2.15506 A11 0.76091 -0.00002 -0.00046 0.00107 0.00061 0.76152 A12 2.10246 0.00003 0.00109 -0.00176 -0.00067 2.10178 A13 2.05364 -0.00001 -0.00193 0.00056 -0.00137 2.05228 A14 2.05369 -0.00001 -0.00193 0.00054 -0.00139 2.05230 A15 2.07336 -0.00017 -0.00113 -0.00222 -0.00337 2.06999 A16 2.06601 -0.00003 -0.00150 -0.00009 -0.00161 2.06440 A17 1.79613 -0.00003 0.00191 0.00110 0.00299 1.79912 A18 2.24020 -0.00008 0.00157 0.00144 0.00300 2.24319 A19 1.60015 -0.00001 0.00288 0.00050 0.00337 1.60352 A20 1.97163 0.00003 -0.00220 -0.00033 -0.00256 1.96906 A21 1.53636 0.00029 0.00374 0.00226 0.00601 1.54237 A22 1.50891 0.00012 0.00253 0.00125 0.00379 1.51270 A23 1.44204 0.00011 0.00192 0.00065 0.00258 1.44462 A24 2.15081 0.00013 0.00235 0.00197 0.00432 2.15512 A25 0.76092 -0.00002 -0.00046 0.00107 0.00061 0.76152 A26 1.79615 -0.00003 0.00189 0.00109 0.00296 1.79911 A27 0.76092 -0.00003 -0.00046 0.00107 0.00060 0.76152 A28 2.24023 -0.00008 0.00155 0.00143 0.00296 2.24319 A29 1.53639 0.00029 0.00377 0.00226 0.00604 1.54243 A30 1.44190 0.00012 0.00194 0.00067 0.00262 1.44452 A31 1.60020 -0.00001 0.00285 0.00049 0.00333 1.60353 A32 1.50892 0.00012 0.00255 0.00125 0.00381 1.51272 A33 2.15068 0.00013 0.00237 0.00198 0.00435 2.15503 A34 2.07336 -0.00017 -0.00115 -0.00221 -0.00338 2.06998 A35 2.06604 -0.00003 -0.00150 -0.00010 -0.00161 2.06443 A36 1.97163 0.00004 -0.00219 -0.00033 -0.00256 1.96907 A37 2.10246 0.00003 0.00109 -0.00176 -0.00067 2.10179 A38 2.05369 -0.00001 -0.00194 0.00055 -0.00139 2.05229 A39 2.05367 -0.00001 -0.00192 0.00055 -0.00137 2.05230 A40 1.79616 -0.00003 0.00190 0.00109 0.00298 1.79914 A41 0.76091 -0.00002 -0.00045 0.00107 0.00062 0.76153 A42 2.24026 -0.00008 0.00157 0.00143 0.00298 2.24324 A43 1.53645 0.00029 0.00374 0.00224 0.00599 1.54244 A44 1.44183 0.00012 0.00201 0.00071 0.00273 1.44456 A45 1.60023 -0.00001 0.00286 0.00048 0.00334 1.60357 A46 1.50906 0.00012 0.00250 0.00121 0.00372 1.51279 A47 2.15056 0.00013 0.00246 0.00203 0.00449 2.15505 A48 2.07340 -0.00017 -0.00115 -0.00223 -0.00340 2.07000 A49 2.06599 -0.00003 -0.00153 -0.00008 -0.00163 2.06436 A50 1.97162 0.00003 -0.00219 -0.00033 -0.00256 1.96906 D1 3.10178 0.00016 0.00062 0.00104 0.00164 3.10343 D2 0.37158 0.00014 0.00837 0.00264 0.01100 0.38257 D3 -0.67839 -0.00011 -0.00817 -0.00343 -0.01160 -0.68998 D4 2.87459 -0.00013 -0.00042 -0.00183 -0.00224 2.87235 D5 1.15845 0.00004 -0.00436 -0.00130 -0.00567 1.15278 D6 -1.57176 0.00002 0.00339 0.00030 0.00369 -1.56807 D7 1.13585 -0.00003 -0.00548 -0.00141 -0.00689 1.12896 D8 -1.59435 -0.00005 0.00227 0.00019 0.00246 -1.59190 D9 1.58541 0.00003 -0.00381 -0.00064 -0.00446 1.58095 D10 -1.14480 0.00001 0.00394 0.00096 0.00489 -1.13990 D11 -0.94447 0.00001 0.00294 -0.00099 0.00194 -0.94253 D12 -3.10173 -0.00016 -0.00061 -0.00107 -0.00167 -3.10340 D13 0.67855 0.00011 0.00811 0.00339 0.01149 0.69003 D14 -1.15846 -0.00004 0.00437 0.00130 0.00567 -1.15278 D15 -1.13593 0.00003 0.00550 0.00142 0.00693 -1.12900 D16 -1.58542 -0.00003 0.00384 0.00063 0.00448 -1.58094 D17 -0.37154 -0.00014 -0.00836 -0.00267 -0.01102 -0.38256 D18 -2.87444 0.00013 0.00036 0.00179 0.00214 -2.87230 D19 1.57174 -0.00002 -0.00338 -0.00030 -0.00368 1.56806 D20 1.59427 0.00005 -0.00225 -0.00017 -0.00242 1.59184 D21 1.14477 -0.00001 -0.00391 -0.00096 -0.00487 1.13990 D22 0.94450 -0.00001 -0.00295 0.00099 -0.00195 0.94255 D23 1.15839 0.00004 -0.00434 -0.00130 -0.00564 1.15275 D24 -1.57186 0.00002 0.00340 0.00031 0.00372 -1.56815 D25 1.13582 -0.00003 -0.00546 -0.00141 -0.00688 1.12894 D26 -1.59444 -0.00005 0.00228 0.00020 0.00247 -1.59196 D27 1.58536 0.00003 -0.00380 -0.00063 -0.00445 1.58092 D28 -1.14489 0.00001 0.00394 0.00098 0.00491 -1.13998 D29 3.10170 0.00016 0.00065 0.00107 0.00171 3.10341 D30 0.37145 0.00014 0.00840 0.00268 0.01106 0.38251 D31 -0.67851 -0.00011 -0.00808 -0.00339 -0.01147 -0.68998 D32 2.87442 -0.00013 -0.00034 -0.00178 -0.00211 2.87230 D33 -1.15842 -0.00004 0.00434 0.00129 0.00564 -1.15278 D34 -1.13583 0.00003 0.00546 0.00140 0.00686 -1.12897 D35 -1.58536 -0.00003 0.00378 0.00062 0.00442 -1.58094 D36 -3.10188 -0.00015 -0.00063 -0.00103 -0.00164 -3.10352 D37 0.67837 0.00011 0.00817 0.00344 0.01161 0.68997 D38 1.57184 -0.00002 -0.00341 -0.00032 -0.00373 1.56812 D39 1.59443 0.00005 -0.00229 -0.00021 -0.00250 1.59193 D40 1.14490 -0.00001 -0.00396 -0.00099 -0.00495 1.13996 D41 -0.37162 -0.00014 -0.00837 -0.00264 -0.01100 -0.38263 D42 -2.87456 0.00013 0.00042 0.00183 0.00224 -2.87231 Item Value Threshold Converged? Maximum Force 0.000500 0.000450 NO RMS Force 0.000160 0.000300 YES Maximum Displacement 0.008611 0.001800 NO RMS Displacement 0.002095 0.001200 NO Predicted change in Energy=-2.572533D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.973285 -1.218386 -0.251642 2 6 0 -1.436125 0.000525 0.269925 3 1 0 -1.325219 -2.146005 0.199273 4 1 0 -0.833326 -1.298779 -1.328006 5 6 0 -0.972427 1.219066 -0.251750 6 1 0 -1.816120 0.000688 1.292454 7 1 0 -1.323687 2.146974 0.199096 8 1 0 -0.832459 1.299283 -1.328123 9 6 0 0.972416 -1.219056 0.251718 10 6 0 1.436090 -0.000508 -0.269946 11 1 0 1.323712 -2.146951 -0.199127 12 1 0 0.832380 -1.299293 1.328081 13 6 0 0.973220 1.218400 0.251615 14 1 0 1.816143 -0.000682 -1.292454 15 1 0 1.325205 2.146035 -0.199228 16 1 0 0.833252 1.298752 1.327984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404278 0.000000 3 H 1.089798 2.150554 0.000000 4 H 1.088398 2.145913 1.814478 0.000000 5 C 2.437452 1.404279 3.413442 2.741755 0.000000 6 H 2.140268 1.090854 2.458520 3.085663 2.140286 7 H 3.413443 2.150558 4.292979 3.800751 1.089798 8 H 2.741769 2.145912 3.800757 2.598062 1.088396 9 C 2.009757 2.699773 2.478127 2.400539 3.159166 10 C 2.699750 2.922513 3.528194 2.820505 2.699750 11 H 2.478141 3.528223 2.678724 2.578095 4.074934 12 H 2.400519 2.820520 2.578054 3.135183 3.477832 13 C 3.159125 2.699722 4.074897 3.477787 2.009706 14 H 3.216675 3.608084 4.086051 2.950594 3.216671 15 H 4.074939 3.528209 5.060154 4.219021 2.478133 16 H 3.477754 2.820453 4.218926 4.071724 2.400497 6 7 8 9 10 6 H 0.000000 7 H 2.458549 0.000000 8 H 3.085670 1.814464 0.000000 9 C 3.216650 4.074925 3.477859 0.000000 10 C 3.608042 3.528180 2.820552 1.404274 0.000000 11 H 4.086039 5.060147 4.219032 1.089798 2.150549 12 H 2.950554 4.219003 4.071818 1.088396 2.145925 13 C 3.216610 2.478062 2.400540 2.437456 1.404283 14 H 4.458148 4.086035 2.950640 2.140275 1.090854 15 H 4.086019 2.678674 2.578160 3.413451 2.150568 16 H 2.950492 2.578033 3.135203 2.741728 2.145896 11 12 13 14 15 11 H 0.000000 12 H 1.814469 0.000000 13 C 3.413444 2.741786 0.000000 14 H 2.458520 3.085674 2.140287 0.000000 15 H 4.292986 3.800767 1.089798 2.458567 0.000000 16 H 3.800722 2.598045 1.088401 3.085660 1.814465 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.972103 1.218911 -0.253614 2 6 0 1.436641 0.000274 0.267084 3 1 0 1.324426 2.146741 0.196563 4 1 0 0.829963 1.299182 -1.329701 5 6 0 0.972572 -1.218541 -0.253618 6 1 0 1.818666 0.000361 1.288857 7 1 0 1.325232 -2.146239 0.196568 8 1 0 0.830511 -1.298880 -1.329707 9 6 0 -0.972595 1.218543 0.253609 10 6 0 -1.436640 -0.000279 -0.267082 11 1 0 -1.325291 2.146227 -0.196577 12 1 0 -0.830465 1.298902 1.329688 13 6 0 -0.972072 -1.218913 0.253610 14 1 0 -1.818723 -0.000357 -1.288834 15 1 0 -1.324446 -2.146759 -0.196496 16 1 0 -0.829923 -1.299143 1.329701 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5089259 3.9835037 2.4282430 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.7098659721 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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=19758005. SCF Done: E(RB3LYP) = -234.556867124 A.U. after 8 cycles Convg = 0.8245D-08 -V/T = 2.0102 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 0.001211259 -0.000617423 -0.000067014 2 6 0.000141051 -0.000008098 0.000710491 3 1 0.000220169 0.000234749 0.000011482 4 1 0.000089447 0.000083961 0.000168028 5 6 0.001223940 0.000624483 -0.000062998 6 1 -0.000145904 0.000001582 -0.000190707 7 1 0.000217548 -0.000235202 0.000011788 8 1 0.000090660 -0.000085041 0.000165574 9 6 -0.001217141 -0.000619865 0.000063197 10 6 -0.000137976 0.000000199 -0.000710293 11 1 -0.000220238 0.000234906 -0.000012129 12 1 -0.000088484 0.000086230 -0.000166144 13 6 -0.001218806 0.000618477 0.000071597 14 1 0.000145124 0.000000038 0.000190578 15 1 -0.000221729 -0.000235748 -0.000014599 16 1 -0.000088917 -0.000083248 -0.000168849 ------------------------------------------------------------------- Cartesian Forces: Max 0.001223940 RMS 0.000438715 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000450467 RMS 0.000131860 Search for a local minimum. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -5.22D-05 DEPred=-2.57D-05 R= 2.03D+00 SS= 1.41D+00 RLast= 5.75D-02 DXNew= 6.9642D-01 1.7262D-01 Trust test= 2.03D+00 RLast= 5.75D-02 DXMaxT set to 4.14D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00678 0.02284 0.02450 0.03141 0.03246 Eigenvalues --- 0.04304 0.05094 0.05358 0.05388 0.05627 Eigenvalues --- 0.05729 0.06398 0.06657 0.06665 0.07809 Eigenvalues --- 0.10080 0.10943 0.10979 0.12942 0.13967 Eigenvalues --- 0.14035 0.14299 0.14817 0.14976 0.15167 Eigenvalues --- 0.15347 0.15506 0.18106 0.28555 0.28566 Eigenvalues --- 0.30886 0.31057 0.31966 0.31967 0.32446 Eigenvalues --- 0.33566 0.36500 0.36737 0.41743 0.44855 Eigenvalues --- 0.47443 0.54781 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-1.11788398D-05. DidBck=F Rises=F RFO-DIIS coefs: 3.53816 -3.15896 0.61202 0.00878 Iteration 1 RMS(Cart)= 0.00519290 RMS(Int)= 0.00003443 Iteration 2 RMS(Cart)= 0.00002876 RMS(Int)= 0.00001888 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001888 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.65370 0.00036 0.00199 0.00129 0.00328 2.65699 R2 2.05942 -0.00005 -0.00208 0.00162 -0.00045 2.05897 R3 2.05677 -0.00005 -0.00035 0.00018 -0.00018 2.05660 R4 3.79789 -0.00045 -0.03785 -0.00859 -0.04642 3.75147 R5 4.68301 -0.00034 -0.02066 -0.00654 -0.02721 4.65580 R6 4.53632 -0.00027 -0.02410 -0.00532 -0.02942 4.50690 R7 2.65370 0.00036 0.00202 0.00129 0.00331 2.65702 R8 2.06142 -0.00012 -0.00035 -0.00016 -0.00051 2.06090 R9 4.68298 -0.00034 -0.02075 -0.00654 -0.02728 4.65570 R10 4.53636 -0.00027 -0.02392 -0.00533 -0.02926 4.50711 R11 2.05942 -0.00005 -0.00207 0.00162 -0.00045 2.05897 R12 2.05677 -0.00005 -0.00032 0.00017 -0.00016 2.05661 R13 3.79779 -0.00045 -0.03794 -0.00865 -0.04657 3.75123 R14 4.68299 -0.00034 -0.02091 -0.00660 -0.02751 4.65548 R15 4.53628 -0.00027 -0.02389 -0.00535 -0.02925 4.50703 R16 4.68286 -0.00034 -0.02077 -0.00657 -0.02734 4.65552 R17 4.53636 -0.00027 -0.02426 -0.00537 -0.02963 4.50674 R18 2.65369 0.00036 0.00201 0.00128 0.00329 2.65698 R19 2.05942 -0.00005 -0.00207 0.00162 -0.00045 2.05897 R20 2.05677 -0.00005 -0.00033 0.00017 -0.00017 2.05660 R21 2.65371 0.00036 0.00201 0.00130 0.00331 2.65702 R22 2.06142 -0.00012 -0.00035 -0.00016 -0.00051 2.06090 R23 2.05942 -0.00005 -0.00207 0.00162 -0.00045 2.05897 R24 2.05678 -0.00005 -0.00034 0.00018 -0.00018 2.05660 A1 2.06999 -0.00008 -0.00620 -0.00026 -0.00647 2.06351 A2 2.06440 -0.00005 -0.00179 -0.00138 -0.00322 2.06119 A3 1.79913 -0.00003 0.00357 0.00132 0.00491 1.80404 A4 2.24320 -0.00002 0.00420 0.00235 0.00656 2.24976 A5 1.60356 -0.00006 0.00333 0.00077 0.00410 1.60766 A6 1.96908 0.00006 -0.00338 -0.00010 -0.00353 1.96555 A7 1.54241 0.00009 0.00960 -0.00060 0.00902 1.55143 A8 1.51270 0.00004 0.00553 0.00010 0.00563 1.51833 A9 1.44455 0.00007 0.00364 0.00093 0.00457 1.44912 A10 2.15506 0.00011 0.00776 0.00194 0.00971 2.16477 A11 0.76152 0.00005 0.00249 0.00136 0.00386 0.76538 A12 2.10178 0.00000 -0.00168 -0.00094 -0.00261 2.09918 A13 2.05228 0.00001 -0.00103 0.00021 -0.00079 2.05149 A14 2.05230 0.00001 -0.00110 0.00023 -0.00083 2.05147 A15 2.06999 -0.00009 -0.00615 -0.00028 -0.00645 2.06354 A16 2.06440 -0.00005 -0.00177 -0.00137 -0.00319 2.06121 A17 1.79912 -0.00003 0.00358 0.00135 0.00494 1.80406 A18 2.24319 -0.00001 0.00424 0.00238 0.00663 2.24982 A19 1.60352 -0.00005 0.00339 0.00079 0.00417 1.60769 A20 1.96906 0.00007 -0.00338 -0.00011 -0.00355 1.96552 A21 1.54237 0.00009 0.00962 -0.00058 0.00905 1.55142 A22 1.51270 0.00003 0.00558 0.00011 0.00569 1.51839 A23 1.44462 0.00007 0.00345 0.00094 0.00438 1.44900 A24 2.15512 0.00011 0.00757 0.00195 0.00953 2.16465 A25 0.76152 0.00005 0.00249 0.00137 0.00387 0.76540 A26 1.79911 -0.00003 0.00354 0.00133 0.00489 1.80400 A27 0.76152 0.00005 0.00247 0.00137 0.00385 0.76538 A28 2.24319 -0.00001 0.00418 0.00236 0.00655 2.24974 A29 1.54243 0.00009 0.00964 -0.00060 0.00905 1.55148 A30 1.44452 0.00007 0.00353 0.00094 0.00446 1.44899 A31 1.60353 -0.00005 0.00333 0.00078 0.00411 1.60764 A32 1.51272 0.00003 0.00560 0.00009 0.00570 1.51842 A33 2.15503 0.00011 0.00762 0.00195 0.00958 2.16462 A34 2.06998 -0.00008 -0.00615 -0.00027 -0.00644 2.06354 A35 2.06443 -0.00005 -0.00179 -0.00137 -0.00320 2.06123 A36 1.96907 0.00007 -0.00337 -0.00010 -0.00353 1.96554 A37 2.10179 0.00000 -0.00167 -0.00094 -0.00260 2.09919 A38 2.05229 0.00001 -0.00110 0.00023 -0.00083 2.05147 A39 2.05230 0.00001 -0.00106 0.00020 -0.00081 2.05149 A40 1.79914 -0.00003 0.00356 0.00133 0.00491 1.80406 A41 0.76153 0.00005 0.00251 0.00137 0.00389 0.76542 A42 2.24324 -0.00002 0.00420 0.00236 0.00657 2.24981 A43 1.54244 0.00009 0.00955 -0.00060 0.00897 1.55141 A44 1.44456 0.00007 0.00368 0.00095 0.00463 1.44919 A45 1.60357 -0.00006 0.00331 0.00079 0.00409 1.60766 A46 1.51279 0.00003 0.00545 0.00009 0.00554 1.51833 A47 2.15505 0.00011 0.00784 0.00196 0.00981 2.16487 A48 2.07000 -0.00009 -0.00622 -0.00026 -0.00650 2.06350 A49 2.06436 -0.00005 -0.00176 -0.00139 -0.00320 2.06117 A50 1.96906 0.00007 -0.00339 -0.00009 -0.00354 1.96551 D1 3.10343 0.00007 0.00423 -0.00126 0.00295 3.10638 D2 0.38257 -0.00001 0.01397 0.00001 0.01396 0.39654 D3 -0.68998 -0.00001 -0.01498 -0.00407 -0.01904 -0.70902 D4 2.87235 -0.00009 -0.00524 -0.00281 -0.00803 2.86432 D5 1.15278 0.00006 -0.00638 -0.00221 -0.00859 1.14419 D6 -1.56807 -0.00002 0.00336 -0.00095 0.00242 -1.56566 D7 1.12896 0.00003 -0.00811 -0.00222 -0.01035 1.11861 D8 -1.59190 -0.00005 0.00163 -0.00096 0.00066 -1.59123 D9 1.58095 0.00006 -0.00382 -0.00179 -0.00559 1.57536 D10 -1.13990 -0.00002 0.00593 -0.00053 0.00542 -1.13449 D11 -0.94253 -0.00003 0.00145 0.00016 0.00160 -0.94093 D12 -3.10340 -0.00007 -0.00431 0.00123 -0.00307 -3.10647 D13 0.69003 0.00001 0.01480 0.00409 0.01887 0.70891 D14 -1.15278 -0.00006 0.00637 0.00220 0.00857 -1.14421 D15 -1.12900 -0.00003 0.00816 0.00221 0.01038 -1.11862 D16 -1.58094 -0.00006 0.00382 0.00178 0.00558 -1.57536 D17 -0.38256 0.00001 -0.01404 -0.00004 -0.01406 -0.39662 D18 -2.87230 0.00009 0.00507 0.00282 0.00788 -2.86443 D19 1.56806 0.00002 -0.00336 0.00093 -0.00243 1.56564 D20 1.59184 0.00005 -0.00157 0.00095 -0.00061 1.59123 D21 1.13990 0.00002 -0.00591 0.00051 -0.00541 1.13449 D22 0.94255 0.00003 -0.00144 -0.00016 -0.00160 0.94095 D23 1.15275 0.00006 -0.00635 -0.00220 -0.00855 1.14421 D24 -1.56815 -0.00002 0.00342 -0.00093 0.00250 -1.56565 D25 1.12894 0.00003 -0.00811 -0.00221 -0.01033 1.11861 D26 -1.59196 -0.00005 0.00166 -0.00093 0.00071 -1.59125 D27 1.58092 0.00006 -0.00380 -0.00178 -0.00557 1.57535 D28 -1.13998 -0.00002 0.00597 -0.00050 0.00548 -1.13451 D29 3.10341 0.00007 0.00432 -0.00125 0.00306 3.10647 D30 0.38251 -0.00001 0.01409 0.00002 0.01410 0.39661 D31 -0.68998 -0.00001 -0.01480 -0.00408 -0.01887 -0.70885 D32 2.87230 -0.00009 -0.00503 -0.00280 -0.00782 2.86448 D33 -1.15278 -0.00006 0.00633 0.00220 0.00853 -1.14425 D34 -1.12897 -0.00003 0.00805 0.00222 0.01028 -1.11869 D35 -1.58094 -0.00006 0.00375 0.00178 0.00551 -1.57543 D36 -3.10352 -0.00007 -0.00419 0.00125 -0.00293 -3.10645 D37 0.68997 0.00001 0.01501 0.00409 0.01909 0.70906 D38 1.56812 0.00002 -0.00345 0.00093 -0.00251 1.56560 D39 1.59193 0.00005 -0.00173 0.00095 -0.00077 1.59116 D40 1.13996 0.00002 -0.00603 0.00051 -0.00554 1.13442 D41 -0.38263 0.00001 -0.01397 -0.00002 -0.01398 -0.39660 D42 -2.87231 0.00009 0.00524 0.00282 0.00804 -2.86427 Item Value Threshold Converged? Maximum Force 0.000450 0.000450 NO RMS Force 0.000132 0.000300 YES Maximum Displacement 0.022721 0.001800 NO RMS Displacement 0.005191 0.001200 NO Predicted change in Energy=-3.646837D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.961295 -1.219001 -0.248936 2 6 0 -1.430988 0.000504 0.269788 3 1 0 -1.322956 -2.143503 0.200101 4 1 0 -0.828748 -1.300745 -1.326043 5 6 0 -0.960403 1.219658 -0.249001 6 1 0 -1.811239 0.000679 1.291933 7 1 0 -1.321439 2.144462 0.199916 8 1 0 -0.827689 1.301244 -1.326102 9 6 0 0.960438 -1.219659 0.248993 10 6 0 1.430936 -0.000500 -0.269813 11 1 0 1.321506 -2.144447 -0.199934 12 1 0 0.827703 -1.301245 1.326090 13 6 0 0.961198 1.219008 0.248918 14 1 0 1.811158 -0.000666 -1.291969 15 1 0 1.322862 2.143516 -0.200110 16 1 0 0.828729 1.300757 1.326036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406016 0.000000 3 H 1.089558 2.147858 0.000000 4 H 1.088306 2.145372 1.812069 0.000000 5 C 2.438659 1.406033 3.412328 2.744045 0.000000 6 H 2.141099 1.090583 2.455206 3.084281 2.141100 7 H 3.412339 2.147892 4.287965 3.800099 1.089558 8 H 2.744043 2.145404 3.800113 2.601989 1.088309 9 C 1.985193 2.684800 2.463689 2.385058 3.144503 10 C 2.684762 2.912350 3.520966 2.812905 2.684720 11 H 2.463743 3.521034 2.674547 2.569737 4.065307 12 H 2.384949 2.812829 2.569549 3.126921 3.468888 13 C 3.144476 2.684724 4.065245 3.468943 1.985063 14 H 3.202928 3.598694 4.079300 2.942868 3.202893 15 H 4.065252 3.520937 5.053617 4.214272 2.463576 16 H 3.468992 2.812941 4.214309 4.067993 2.385019 6 7 8 9 10 6 H 0.000000 7 H 2.455242 0.000000 8 H 3.084307 1.812053 0.000000 9 C 3.202990 4.065302 3.468901 0.000000 10 C 3.598715 3.520948 2.812769 1.406015 0.000000 11 H 4.079378 5.053690 4.214271 1.089559 2.147876 12 H 2.942820 4.214258 4.067848 1.088307 2.145398 13 C 3.202907 2.463594 2.384862 2.438668 1.406035 14 H 4.449529 4.079272 2.942728 2.141082 1.090583 15 H 4.079281 2.674388 2.569465 3.412329 2.147869 16 H 2.942923 2.569670 3.126909 2.744060 2.145380 11 12 13 14 15 11 H 0.000000 12 H 1.812065 0.000000 13 C 3.412348 2.744047 0.000000 14 H 2.455218 3.084302 2.141114 0.000000 15 H 4.287963 3.800111 1.089560 2.455220 0.000000 16 H 3.800111 2.602002 1.088308 3.084286 1.812052 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.959562 1.219413 -0.253498 2 6 0 1.432228 0.000128 0.263042 3 1 0 1.322936 2.144086 0.193800 4 1 0 0.821900 1.301064 -1.329969 5 6 0 0.959731 -1.219246 -0.253483 6 1 0 1.817297 0.000152 1.283382 7 1 0 1.323281 -2.143879 0.193754 8 1 0 0.821971 -1.300925 -1.329944 9 6 0 -0.959800 1.219253 0.253493 10 6 0 -1.432210 -0.000128 -0.263050 11 1 0 -1.323383 2.143869 -0.193754 12 1 0 -0.822020 1.300931 1.329948 13 6 0 -0.959501 -1.219415 0.253496 14 1 0 -1.817250 -0.000160 -1.283401 15 1 0 -1.322878 -2.144094 -0.193793 16 1 0 -0.821916 -1.301071 1.329980 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5103927 4.0359624 2.4460656 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.2487015453 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=19758005. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.556946742 A.U. after 11 cycles Convg = 0.3297D-08 -V/T = 2.0102 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 0.000386690 -0.000041916 -0.000152562 2 6 0.000014348 -0.000003179 0.000466409 3 1 0.000425725 -0.000219595 0.000154671 4 1 0.000074238 0.000033456 -0.000074021 5 6 0.000416398 0.000047457 -0.000152904 6 1 -0.000274277 -0.000000224 -0.000059871 7 1 0.000423836 0.000217342 0.000156914 8 1 0.000062392 -0.000036386 -0.000074461 9 6 -0.000396891 -0.000038563 0.000153419 10 6 -0.000011791 -0.000007260 -0.000464163 11 1 -0.000428616 -0.000217654 -0.000157554 12 1 -0.000065359 0.000036190 0.000074309 13 6 -0.000402785 0.000046640 0.000150843 14 1 0.000274751 0.000000779 0.000060070 15 1 -0.000424861 0.000217914 -0.000155055 16 1 -0.000073798 -0.000035000 0.000073957 ------------------------------------------------------------------- Cartesian Forces: Max 0.000466409 RMS 0.000223305 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000318065 RMS 0.000113134 Search for a local minimum. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -7.96D-05 DEPred=-3.65D-05 R= 2.18D+00 SS= 1.41D+00 RLast= 1.26D-01 DXNew= 6.9642D-01 3.7829D-01 Trust test= 2.18D+00 RLast= 1.26D-01 DXMaxT set to 4.14D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00508 0.02286 0.02307 0.03143 0.03184 Eigenvalues --- 0.03237 0.05074 0.05330 0.05383 0.05398 Eigenvalues --- 0.05767 0.06448 0.06690 0.07022 0.07875 Eigenvalues --- 0.10063 0.10866 0.10903 0.13776 0.13884 Eigenvalues --- 0.13987 0.14248 0.14725 0.14931 0.15135 Eigenvalues --- 0.15329 0.15532 0.18116 0.28416 0.28426 Eigenvalues --- 0.30767 0.30972 0.31884 0.32353 0.32982 Eigenvalues --- 0.34320 0.36500 0.37390 0.41759 0.44836 Eigenvalues --- 0.47443 0.55231 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-4.51625331D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.18752 -3.25192 2.24846 -0.04258 -0.14148 Iteration 1 RMS(Cart)= 0.00318377 RMS(Int)= 0.00002134 Iteration 2 RMS(Cart)= 0.00000669 RMS(Int)= 0.00001958 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001958 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.65699 0.00031 0.00181 0.00034 0.00215 2.65913 R2 2.05897 0.00018 0.00112 -0.00078 0.00031 2.05928 R3 2.05660 0.00011 0.00019 0.00002 0.00020 2.05680 R4 3.75147 -0.00013 -0.02073 -0.00252 -0.02328 3.72819 R5 4.65580 -0.00021 -0.01552 -0.00430 -0.01980 4.63600 R6 4.50690 -0.00010 -0.01464 -0.00115 -0.01578 4.49112 R7 2.65702 0.00032 0.00183 0.00035 0.00218 2.65920 R8 2.06090 0.00004 -0.00009 -0.00003 -0.00012 2.06078 R9 4.65570 -0.00021 -0.01552 -0.00427 -0.01977 4.63593 R10 4.50711 -0.00010 -0.01463 -0.00119 -0.01581 4.49129 R11 2.05897 0.00019 0.00112 -0.00078 0.00032 2.05928 R12 2.05661 0.00011 0.00019 0.00002 0.00020 2.05680 R13 3.75123 -0.00014 -0.02083 -0.00261 -0.02347 3.72775 R14 4.65548 -0.00021 -0.01565 -0.00433 -0.01995 4.63553 R15 4.50703 -0.00010 -0.01467 -0.00124 -0.01590 4.49114 R16 4.65552 -0.00021 -0.01556 -0.00434 -0.01988 4.63564 R17 4.50674 -0.00010 -0.01473 -0.00118 -0.01590 4.49083 R18 2.65698 0.00031 0.00181 0.00033 0.00214 2.65913 R19 2.05897 0.00018 0.00112 -0.00078 0.00031 2.05928 R20 2.05660 0.00011 0.00019 0.00002 0.00020 2.05680 R21 2.65702 0.00032 0.00183 0.00036 0.00218 2.65920 R22 2.06090 0.00004 -0.00009 -0.00003 -0.00012 2.06078 R23 2.05897 0.00019 0.00112 -0.00078 0.00031 2.05928 R24 2.05660 0.00011 0.00019 0.00002 0.00020 2.05680 A1 2.06351 0.00009 -0.00190 0.00048 -0.00139 2.06212 A2 2.06119 -0.00004 -0.00148 -0.00029 -0.00174 2.05944 A3 1.80404 0.00004 0.00169 0.00093 0.00263 1.80667 A4 2.24976 0.00012 0.00335 0.00131 0.00470 2.25446 A5 1.60766 -0.00004 0.00042 0.00077 0.00120 1.60886 A6 1.96555 0.00002 -0.00022 -0.00064 -0.00080 1.96475 A7 1.55143 -0.00024 0.00075 -0.00154 -0.00081 1.55062 A8 1.51833 -0.00006 0.00072 -0.00070 0.00000 1.51833 A9 1.44912 0.00001 0.00130 0.00059 0.00187 1.45099 A10 2.16477 0.00003 0.00384 0.00070 0.00455 2.16932 A11 0.76538 0.00009 0.00286 0.00019 0.00306 0.76844 A12 2.09918 -0.00013 -0.00216 -0.00101 -0.00318 2.09600 A13 2.05149 0.00007 0.00096 0.00028 0.00123 2.05272 A14 2.05147 0.00007 0.00096 0.00028 0.00123 2.05270 A15 2.06354 0.00008 -0.00193 0.00046 -0.00143 2.06211 A16 2.06121 -0.00004 -0.00148 -0.00031 -0.00177 2.05944 A17 1.80406 0.00004 0.00173 0.00095 0.00268 1.80674 A18 2.24982 0.00012 0.00340 0.00133 0.00477 2.25459 A19 1.60769 -0.00004 0.00045 0.00079 0.00125 1.60894 A20 1.96552 0.00002 -0.00022 -0.00065 -0.00082 1.96470 A21 1.55142 -0.00024 0.00078 -0.00153 -0.00078 1.55065 A22 1.51839 -0.00006 0.00074 -0.00070 0.00002 1.51841 A23 1.44900 0.00001 0.00127 0.00064 0.00189 1.45089 A24 2.16465 0.00003 0.00383 0.00076 0.00460 2.16925 A25 0.76540 0.00009 0.00287 0.00019 0.00308 0.76848 A26 1.80400 0.00004 0.00171 0.00094 0.00265 1.80665 A27 0.76538 0.00009 0.00286 0.00019 0.00306 0.76844 A28 2.24974 0.00012 0.00337 0.00131 0.00472 2.25446 A29 1.55148 -0.00024 0.00075 -0.00155 -0.00083 1.55065 A30 1.44899 0.00001 0.00129 0.00061 0.00189 1.45087 A31 1.60764 -0.00004 0.00043 0.00078 0.00122 1.60886 A32 1.51842 -0.00007 0.00072 -0.00072 -0.00002 1.51840 A33 2.16462 0.00003 0.00383 0.00073 0.00457 2.16919 A34 2.06354 0.00009 -0.00191 0.00048 -0.00140 2.06214 A35 2.06123 -0.00004 -0.00148 -0.00030 -0.00176 2.05947 A36 1.96554 0.00002 -0.00021 -0.00064 -0.00080 1.96474 A37 2.09919 -0.00013 -0.00216 -0.00102 -0.00318 2.09600 A38 2.05147 0.00007 0.00097 0.00028 0.00124 2.05270 A39 2.05149 0.00007 0.00094 0.00029 0.00122 2.05271 A40 1.80406 0.00004 0.00171 0.00095 0.00266 1.80672 A41 0.76542 0.00009 0.00287 0.00019 0.00307 0.76849 A42 2.24981 0.00012 0.00337 0.00133 0.00474 2.25455 A43 1.55141 -0.00024 0.00073 -0.00153 -0.00081 1.55059 A44 1.44919 0.00001 0.00132 0.00060 0.00190 1.45109 A45 1.60766 -0.00004 0.00042 0.00079 0.00123 1.60889 A46 1.51833 -0.00006 0.00068 -0.00069 -0.00003 1.51830 A47 2.16487 0.00003 0.00388 0.00072 0.00461 2.16948 A48 2.06350 0.00008 -0.00192 0.00047 -0.00142 2.06208 A49 2.06117 -0.00004 -0.00148 -0.00030 -0.00175 2.05941 A50 1.96551 0.00002 -0.00021 -0.00064 -0.00080 1.96471 D1 3.10638 -0.00010 -0.00017 -0.00166 -0.00180 3.10458 D2 0.39654 -0.00014 0.00025 -0.00060 -0.00033 0.39620 D3 -0.70902 0.00001 -0.00548 -0.00258 -0.00807 -0.71709 D4 2.86432 -0.00003 -0.00506 -0.00152 -0.00660 2.85772 D5 1.14419 -0.00002 -0.00233 -0.00137 -0.00370 1.14049 D6 -1.56566 -0.00006 -0.00191 -0.00031 -0.00223 -1.56789 D7 1.11861 0.00007 -0.00241 -0.00098 -0.00338 1.11523 D8 -1.59123 0.00003 -0.00199 0.00008 -0.00191 -1.59315 D9 1.57536 -0.00001 -0.00114 -0.00129 -0.00242 1.57294 D10 -1.13449 -0.00005 -0.00072 -0.00023 -0.00095 -1.13543 D11 -0.94093 -0.00011 -0.00085 -0.00027 -0.00110 -0.94203 D12 -3.10647 0.00010 0.00010 0.00164 0.00171 -3.10476 D13 0.70891 0.00000 0.00547 0.00264 0.00811 0.71702 D14 -1.14421 0.00002 0.00231 0.00136 0.00367 -1.14054 D15 -1.11862 -0.00007 0.00240 0.00097 0.00336 -1.11525 D16 -1.57536 0.00001 0.00111 0.00127 0.00237 -1.57299 D17 -0.39662 0.00014 -0.00032 0.00058 0.00024 -0.39638 D18 -2.86443 0.00004 0.00505 0.00158 0.00664 -2.85778 D19 1.56564 0.00005 0.00189 0.00030 0.00220 1.56784 D20 1.59123 -0.00003 0.00198 -0.00009 0.00189 1.59313 D21 1.13449 0.00005 0.00069 0.00021 0.00090 1.13539 D22 0.94095 0.00011 0.00085 0.00027 0.00110 0.94205 D23 1.14421 -0.00002 -0.00232 -0.00137 -0.00369 1.14052 D24 -1.56565 -0.00005 -0.00188 -0.00031 -0.00219 -1.56784 D25 1.11861 0.00007 -0.00240 -0.00098 -0.00337 1.11524 D26 -1.59125 0.00003 -0.00195 0.00008 -0.00187 -1.59312 D27 1.57535 -0.00001 -0.00113 -0.00129 -0.00240 1.57295 D28 -1.13451 -0.00005 -0.00068 -0.00023 -0.00090 -1.13541 D29 3.10647 -0.00010 -0.00015 -0.00168 -0.00179 3.10467 D30 0.39661 -0.00014 0.00030 -0.00062 -0.00030 0.39631 D31 -0.70885 0.00000 -0.00547 -0.00261 -0.00809 -0.71694 D32 2.86448 -0.00003 -0.00502 -0.00155 -0.00659 2.85789 D33 -1.14425 0.00002 0.00232 0.00136 0.00368 -1.14057 D34 -1.11869 -0.00007 0.00239 0.00098 0.00336 -1.11533 D35 -1.57543 0.00001 0.00111 0.00128 0.00238 -1.57305 D36 -3.10645 0.00010 0.00018 0.00163 0.00178 -3.10467 D37 0.70906 -0.00001 0.00551 0.00260 0.00812 0.71719 D38 1.56560 0.00005 0.00188 0.00031 0.00219 1.56779 D39 1.59116 -0.00003 0.00195 -0.00008 0.00187 1.59303 D40 1.13442 0.00005 0.00067 0.00022 0.00089 1.13531 D41 -0.39660 0.00014 -0.00026 0.00057 0.00029 -0.39631 D42 -2.86427 0.00003 0.00507 0.00154 0.00663 -2.85764 Item Value Threshold Converged? Maximum Force 0.000318 0.000450 YES RMS Force 0.000113 0.000300 YES Maximum Displacement 0.011371 0.001800 NO RMS Displacement 0.003183 0.001200 NO Predicted change in Energy=-6.428352D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.955346 -1.218885 -0.247362 2 6 0 -1.428959 0.000500 0.271163 3 1 0 -1.317587 -2.143604 0.201161 4 1 0 -0.825889 -1.299963 -1.324999 5 6 0 -0.954386 1.219531 -0.247410 6 1 0 -1.812611 0.000680 1.291967 7 1 0 -1.316049 2.144540 0.200984 8 1 0 -0.824805 1.300458 -1.325048 9 6 0 0.954475 -1.219530 0.247415 10 6 0 1.428914 -0.000501 -0.271184 11 1 0 1.316117 -2.144535 -0.201001 12 1 0 0.824852 -1.300447 1.325046 13 6 0 0.955205 1.218889 0.247341 14 1 0 1.812514 -0.000658 -1.292008 15 1 0 1.317451 2.143605 -0.201192 16 1 0 0.825875 1.299983 1.324995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407152 0.000000 3 H 1.089723 2.148135 0.000000 4 H 1.088409 2.145374 1.811811 0.000000 5 C 2.438415 1.407186 3.412302 2.743275 0.000000 6 H 2.142843 1.090518 2.456188 3.084445 2.142855 7 H 3.412294 2.148158 4.288144 3.799143 1.089725 8 H 2.743271 2.145409 3.799172 2.600421 1.088414 9 C 1.972871 2.677647 2.453226 2.376689 3.136498 10 C 2.677633 2.908879 3.515575 2.807715 2.677529 11 H 2.453267 3.515616 2.664232 2.562199 4.058851 12 H 2.376599 2.807632 2.562045 3.122128 3.462455 13 C 3.136507 2.677551 4.058826 3.462537 1.972642 14 H 3.199439 3.598702 4.076678 2.941165 3.199341 15 H 4.058826 3.515506 5.048314 4.208920 2.453017 16 H 3.462621 2.807756 4.209005 4.063313 2.376607 6 7 8 9 10 6 H 0.000000 7 H 2.456208 0.000000 8 H 3.084470 1.811786 0.000000 9 C 3.199494 4.058867 3.462487 0.000000 10 C 3.598739 3.515533 2.807556 1.407149 0.000000 11 H 4.076743 5.048372 4.208919 1.089723 2.148145 12 H 2.941128 4.208909 4.063136 1.088411 2.145391 13 C 3.199388 2.453075 2.376446 2.438419 1.407189 14 H 4.451793 4.076618 2.940994 2.142826 1.090519 15 H 4.076633 2.664033 2.561876 3.412283 2.148142 16 H 2.941239 2.562132 3.122094 2.743294 2.145391 11 12 13 14 15 11 H 0.000000 12 H 1.811807 0.000000 13 C 3.412314 2.743263 0.000000 14 H 2.456199 3.084461 2.142865 0.000000 15 H 4.288140 3.799151 1.089727 2.456183 0.000000 16 H 3.799172 2.600431 1.088412 3.084450 1.811792 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.953321 1.219075 -0.254085 2 6 0 1.430811 -0.000198 0.261136 3 1 0 1.318511 2.143881 0.191861 4 1 0 0.816289 1.300098 -1.330789 5 6 0 0.952862 -1.219340 -0.254062 6 1 0 1.821617 -0.000270 1.279223 7 1 0 1.317852 -2.144263 0.191807 8 1 0 0.815738 -1.300323 -1.330762 9 6 0 -0.952981 1.219343 0.254082 10 6 0 -1.430797 0.000202 -0.261144 11 1 0 -1.317951 2.144261 -0.191810 12 1 0 -0.815816 1.300317 1.330774 13 6 0 -0.953211 -1.219076 0.254077 14 1 0 -1.821551 0.000252 -1.279251 15 1 0 -1.318406 -2.143879 -0.191879 16 1 0 -0.816306 -1.300114 1.330799 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5122848 4.0614068 2.4553320 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.5116963301 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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=19758005. SCF Done: E(RB3LYP) = -234.556973414 A.U. after 9 cycles Convg = 0.3214D-08 -V/T = 2.0102 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 0.000014107 0.000221553 0.000048365 2 6 -0.000127143 -0.000006918 -0.000056282 3 1 0.000310501 -0.000191543 0.000039094 4 1 -0.000016421 -0.000040867 -0.000061153 5 6 0.000050710 -0.000212386 0.000047945 6 1 -0.000080159 -0.000000354 -0.000012326 7 1 0.000310269 0.000190258 0.000040935 8 1 -0.000029437 0.000037938 -0.000061902 9 6 -0.000019497 0.000222630 -0.000044852 10 6 0.000128435 -0.000008524 0.000057022 11 1 -0.000313039 -0.000190733 -0.000041858 12 1 0.000023783 -0.000038985 0.000060927 13 6 -0.000043112 -0.000212457 -0.000053485 14 1 0.000080844 0.000000273 0.000012546 15 1 -0.000308338 0.000190602 -0.000037397 16 1 0.000018497 0.000039513 0.000062419 ------------------------------------------------------------------- Cartesian Forces: Max 0.000313039 RMS 0.000130463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000215390 RMS 0.000066457 Search for a local minimum. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -2.67D-05 DEPred=-6.43D-06 R= 4.15D+00 SS= 1.41D+00 RLast= 6.79D-02 DXNew= 6.9642D-01 2.0385D-01 Trust test= 4.15D+00 RLast= 6.79D-02 DXMaxT set to 4.14D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00442 0.01691 0.02287 0.02915 0.03146 Eigenvalues --- 0.03232 0.04915 0.05062 0.05384 0.05407 Eigenvalues --- 0.05773 0.06467 0.06701 0.06861 0.07891 Eigenvalues --- 0.10042 0.10816 0.10856 0.12439 0.13859 Eigenvalues --- 0.13968 0.14230 0.14866 0.14909 0.15120 Eigenvalues --- 0.15318 0.15712 0.18110 0.28354 0.28364 Eigenvalues --- 0.30718 0.30936 0.31868 0.32260 0.32333 Eigenvalues --- 0.33733 0.36500 0.37358 0.41771 0.44817 Eigenvalues --- 0.47443 0.52634 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.90795162D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.22517 -1.92933 1.39449 -0.69448 0.00414 Iteration 1 RMS(Cart)= 0.00207461 RMS(Int)= 0.00001072 Iteration 2 RMS(Cart)= 0.00000358 RMS(Int)= 0.00000992 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000992 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.65913 0.00003 0.00107 -0.00030 0.00077 2.65990 R2 2.05928 0.00010 0.00035 -0.00003 0.00032 2.05960 R3 2.05680 0.00006 0.00034 -0.00012 0.00022 2.05702 R4 3.72819 0.00002 -0.00797 -0.00083 -0.00880 3.71939 R5 4.63600 -0.00010 -0.00998 -0.00166 -0.01166 4.62435 R6 4.49112 0.00000 -0.00497 -0.00027 -0.00523 4.48589 R7 2.65920 0.00004 0.00109 -0.00026 0.00083 2.66003 R8 2.06078 0.00002 0.00009 -0.00015 -0.00006 2.06072 R9 4.63593 -0.00010 -0.00994 -0.00165 -0.01159 4.62433 R10 4.49129 0.00000 -0.00504 -0.00029 -0.00533 4.48596 R11 2.05928 0.00010 0.00035 -0.00003 0.00033 2.05961 R12 2.05680 0.00006 0.00034 -0.00012 0.00022 2.05703 R13 3.72775 0.00001 -0.00812 -0.00099 -0.00911 3.71864 R14 4.63553 -0.00010 -0.01005 -0.00175 -0.01181 4.62372 R15 4.49114 0.00000 -0.00513 -0.00037 -0.00550 4.48564 R16 4.63564 -0.00010 -0.01004 -0.00178 -0.01183 4.62381 R17 4.49083 0.00000 -0.00503 -0.00033 -0.00536 4.48547 R18 2.65913 0.00003 0.00106 -0.00029 0.00077 2.65990 R19 2.05928 0.00010 0.00034 -0.00003 0.00032 2.05960 R20 2.05680 0.00006 0.00034 -0.00012 0.00022 2.05702 R21 2.65920 0.00004 0.00110 -0.00026 0.00083 2.66003 R22 2.06078 0.00002 0.00009 -0.00015 -0.00006 2.06072 R23 2.05928 0.00010 0.00035 -0.00003 0.00032 2.05961 R24 2.05680 0.00006 0.00034 -0.00012 0.00023 2.05703 A1 2.06212 0.00012 0.00052 0.00062 0.00112 2.06324 A2 2.05944 0.00000 -0.00098 0.00011 -0.00089 2.05855 A3 1.80667 0.00004 0.00180 -0.00004 0.00176 1.80843 A4 2.25446 0.00009 0.00317 0.00018 0.00334 2.25780 A5 1.60886 0.00001 0.00086 0.00026 0.00113 1.60999 A6 1.96475 -0.00006 -0.00023 -0.00058 -0.00082 1.96393 A7 1.55062 -0.00021 -0.00323 -0.00076 -0.00399 1.54663 A8 1.51833 -0.00006 -0.00140 -0.00059 -0.00198 1.51635 A9 1.45099 0.00000 0.00091 0.00006 0.00098 1.45197 A10 2.16932 -0.00001 0.00178 0.00021 0.00198 2.17130 A11 0.76844 0.00003 0.00145 0.00000 0.00144 0.76988 A12 2.09600 -0.00006 -0.00252 0.00047 -0.00207 2.09393 A13 2.05272 0.00003 0.00114 -0.00037 0.00075 2.05348 A14 2.05270 0.00003 0.00115 -0.00037 0.00076 2.05345 A15 2.06211 0.00012 0.00048 0.00060 0.00105 2.06316 A16 2.05944 -0.00001 -0.00101 0.00008 -0.00094 2.05850 A17 1.80674 0.00004 0.00184 -0.00002 0.00182 1.80856 A18 2.25459 0.00009 0.00322 0.00021 0.00342 2.25800 A19 1.60894 0.00001 0.00088 0.00027 0.00117 1.61011 A20 1.96470 -0.00006 -0.00025 -0.00059 -0.00086 1.96384 A21 1.55065 -0.00021 -0.00322 -0.00075 -0.00396 1.54668 A22 1.51841 -0.00006 -0.00140 -0.00059 -0.00198 1.51642 A23 1.45089 0.00000 0.00099 0.00012 0.00111 1.45201 A24 2.16925 0.00000 0.00189 0.00028 0.00215 2.17141 A25 0.76848 0.00003 0.00147 0.00001 0.00147 0.76995 A26 1.80665 0.00004 0.00182 -0.00005 0.00178 1.80843 A27 0.76844 0.00003 0.00146 0.00000 0.00144 0.76988 A28 2.25446 0.00009 0.00319 0.00017 0.00335 2.25781 A29 1.55065 -0.00022 -0.00326 -0.00077 -0.00402 1.54664 A30 1.45087 0.00000 0.00096 0.00008 0.00105 1.45192 A31 1.60886 0.00001 0.00087 0.00026 0.00114 1.61000 A32 1.51840 -0.00006 -0.00143 -0.00060 -0.00203 1.51637 A33 2.16919 -0.00001 0.00184 0.00023 0.00205 2.17124 A34 2.06214 0.00012 0.00051 0.00062 0.00111 2.06325 A35 2.05947 -0.00001 -0.00099 0.00010 -0.00091 2.05856 A36 1.96474 -0.00006 -0.00023 -0.00057 -0.00082 1.96392 A37 2.09600 -0.00006 -0.00253 0.00047 -0.00208 2.09392 A38 2.05270 0.00003 0.00115 -0.00037 0.00077 2.05347 A39 2.05271 0.00003 0.00114 -0.00037 0.00075 2.05346 A40 1.80672 0.00004 0.00183 -0.00002 0.00182 1.80854 A41 0.76849 0.00003 0.00146 0.00001 0.00146 0.76995 A42 2.25455 0.00009 0.00321 0.00022 0.00342 2.25796 A43 1.55059 -0.00021 -0.00322 -0.00074 -0.00395 1.54664 A44 1.45109 0.00000 0.00094 0.00009 0.00103 1.45212 A45 1.60889 0.00001 0.00089 0.00028 0.00118 1.61007 A46 1.51830 -0.00006 -0.00139 -0.00057 -0.00195 1.51634 A47 2.16948 -0.00001 0.00182 0.00025 0.00205 2.17154 A48 2.06208 0.00012 0.00050 0.00060 0.00108 2.06315 A49 2.05941 -0.00001 -0.00101 0.00009 -0.00093 2.05848 A50 1.96471 -0.00006 -0.00023 -0.00060 -0.00085 1.96386 D1 3.10458 -0.00010 -0.00315 -0.00059 -0.00375 3.10083 D2 0.39620 -0.00008 -0.00274 0.00020 -0.00255 0.39366 D3 -0.71709 -0.00003 -0.00439 -0.00058 -0.00497 -0.72205 D4 2.85772 -0.00001 -0.00398 0.00021 -0.00376 2.85396 D5 1.14049 -0.00004 -0.00235 -0.00019 -0.00254 1.13795 D6 -1.56789 -0.00002 -0.00193 0.00060 -0.00133 -1.56922 D7 1.11523 0.00003 -0.00156 -0.00025 -0.00180 1.11343 D8 -1.59315 0.00005 -0.00114 0.00054 -0.00060 -1.59374 D9 1.57294 -0.00004 -0.00206 -0.00007 -0.00213 1.57081 D10 -1.13543 -0.00002 -0.00164 0.00072 -0.00092 -1.13636 D11 -0.94203 -0.00004 -0.00116 0.00050 -0.00065 -0.94268 D12 -3.10476 0.00009 0.00310 0.00056 0.00367 -3.10109 D13 0.71702 0.00003 0.00449 0.00064 0.00512 0.72214 D14 -1.14054 0.00004 0.00232 0.00017 0.00250 -1.13805 D15 -1.11525 -0.00003 0.00153 0.00022 0.00175 -1.11351 D16 -1.57299 0.00003 0.00202 0.00004 0.00206 -1.57093 D17 -0.39638 0.00007 0.00268 -0.00023 0.00246 -0.39391 D18 -2.85778 0.00001 0.00407 -0.00015 0.00391 -2.85387 D19 1.56784 0.00002 0.00190 -0.00061 0.00129 1.56913 D20 1.59313 -0.00005 0.00111 -0.00056 0.00054 1.59367 D21 1.13539 0.00001 0.00160 -0.00074 0.00086 1.13625 D22 0.94205 0.00003 0.00116 -0.00049 0.00066 0.94271 D23 1.14052 -0.00004 -0.00234 -0.00020 -0.00254 1.13798 D24 -1.56784 -0.00002 -0.00192 0.00059 -0.00133 -1.56917 D25 1.11524 0.00003 -0.00154 -0.00025 -0.00179 1.11345 D26 -1.59312 0.00005 -0.00112 0.00054 -0.00058 -1.59370 D27 1.57295 -0.00004 -0.00204 -0.00007 -0.00212 1.57083 D28 -1.13541 -0.00001 -0.00162 0.00071 -0.00091 -1.13632 D29 3.10467 -0.00010 -0.00317 -0.00061 -0.00379 3.10088 D30 0.39631 -0.00008 -0.00275 0.00018 -0.00258 0.39373 D31 -0.71694 -0.00003 -0.00445 -0.00060 -0.00504 -0.72198 D32 2.85789 -0.00001 -0.00403 0.00019 -0.00384 2.85405 D33 -1.14057 0.00004 0.00234 0.00017 0.00251 -1.13806 D34 -1.11533 -0.00003 0.00155 0.00023 0.00178 -1.11355 D35 -1.57305 0.00004 0.00204 0.00005 0.00209 -1.57097 D36 -3.10467 0.00009 0.00311 0.00053 0.00365 -3.10102 D37 0.71719 0.00003 0.00443 0.00062 0.00504 0.72222 D38 1.56779 0.00002 0.00192 -0.00061 0.00130 1.56909 D39 1.59303 -0.00005 0.00113 -0.00056 0.00057 1.59361 D40 1.13531 0.00002 0.00162 -0.00074 0.00088 1.13619 D41 -0.39631 0.00007 0.00269 -0.00025 0.00245 -0.39386 D42 -2.85764 0.00001 0.00401 -0.00017 0.00383 -2.85381 Item Value Threshold Converged? Maximum Force 0.000215 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.009386 0.001800 NO RMS Displacement 0.002075 0.001200 NO Predicted change in Energy=-3.696214D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.953129 -1.218523 -0.246651 2 6 0 -1.429179 0.000501 0.271602 3 1 0 -1.312677 -2.144548 0.201759 4 1 0 -0.825313 -1.299349 -1.324622 5 6 0 -0.952076 1.219169 -0.246694 6 1 0 -1.814842 0.000684 1.291614 7 1 0 -1.311083 2.145468 0.201595 8 1 0 -0.824285 1.299850 -1.324684 9 6 0 0.952249 -1.219161 0.246711 10 6 0 1.429144 -0.000507 -0.271623 11 1 0 1.311166 -2.145472 -0.201613 12 1 0 0.824332 -1.299823 1.324684 13 6 0 0.952908 1.218529 0.246616 14 1 0 1.814765 -0.000661 -1.291652 15 1 0 1.312508 2.144543 -0.201786 16 1 0 0.825284 1.299364 1.324613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407561 0.000000 3 H 1.089894 2.149345 0.000000 4 H 1.088528 2.145272 1.811553 0.000000 5 C 2.437692 1.407625 3.412585 2.742432 0.000000 6 H 2.143659 1.090487 2.458043 3.084468 2.143702 7 H 3.412549 2.149356 4.290016 3.798957 1.089898 8 H 2.742436 2.145304 3.799004 2.599199 1.088533 9 C 1.968215 2.675704 2.447091 2.373868 3.132946 10 C 2.675708 2.909485 3.512633 2.806845 2.675526 11 H 2.447100 3.512637 2.654668 2.557659 4.055257 12 H 2.373830 2.806801 2.557602 3.120922 3.459793 13 C 3.132971 2.675548 4.055265 3.459851 1.967821 14 H 3.199446 3.600963 4.075221 2.942396 3.199270 15 H 4.055284 3.512529 5.044873 4.206118 2.446768 16 H 3.459968 2.806863 4.206211 4.061555 2.373698 6 7 8 9 10 6 H 0.000000 7 H 2.458050 0.000000 8 H 3.084485 1.811510 0.000000 9 C 3.199475 4.055297 3.459880 0.000000 10 C 3.600994 3.512547 2.806744 1.407557 0.000000 11 H 4.075248 5.044892 4.206149 1.089894 2.149348 12 H 2.942389 4.206109 4.061451 1.088528 2.145277 13 C 3.199314 2.446814 2.373608 2.437690 1.407629 14 H 4.455032 4.075117 2.942279 2.143651 1.090487 15 H 4.075131 2.654420 2.557399 3.412541 2.149353 16 H 2.942435 2.557561 3.120874 2.742437 2.145294 11 12 13 14 15 11 H 0.000000 12 H 1.811549 0.000000 13 C 3.412588 2.742419 0.000000 14 H 2.458051 3.084476 2.143709 0.000000 15 H 4.290015 3.798958 1.089898 2.458041 0.000000 16 H 3.798993 2.599188 1.088532 3.084474 1.811521 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.950975 1.218633 -0.254255 2 6 0 1.431281 -0.000319 0.260226 3 1 0 1.313970 2.144714 0.191253 4 1 0 0.814575 1.299413 -1.331178 5 6 0 0.950215 -1.219059 -0.254223 6 1 0 1.825051 -0.000427 1.277136 7 1 0 1.312890 -2.145302 0.191220 8 1 0 0.813859 -1.299786 -1.331160 9 6 0 -0.950416 1.219056 0.254256 10 6 0 -1.431275 0.000330 -0.260233 11 1 0 -1.313001 2.145311 -0.191223 12 1 0 -0.813933 1.299764 1.331174 13 6 0 -0.950782 -1.218634 0.254233 14 1 0 -1.825002 0.000408 -1.277160 15 1 0 -1.313828 -2.144704 -0.191268 16 1 0 -0.814572 -1.299424 1.331182 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5142077 4.0694984 2.4584998 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6041895701 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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=19758005. SCF Done: E(RB3LYP) = -234.556981973 A.U. after 9 cycles Convg = 0.1322D-08 -V/T = 2.0102 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 -0.000080485 0.000143057 0.000058243 2 6 -0.000074254 -0.000014584 -0.000127391 3 1 0.000096280 -0.000026951 -0.000018555 4 1 0.000009593 -0.000050976 -0.000013879 5 6 -0.000028349 -0.000125933 0.000061495 6 1 0.000061058 0.000000055 0.000037047 7 1 0.000096342 0.000026425 -0.000018302 8 1 -0.000000775 0.000048336 -0.000016167 9 6 0.000079732 0.000140614 -0.000055923 10 6 0.000074178 -0.000011981 0.000127446 11 1 -0.000097147 -0.000026622 0.000017281 12 1 -0.000006496 -0.000049973 0.000013985 13 6 0.000029719 -0.000128788 -0.000065687 14 1 -0.000060626 0.000000134 -0.000036706 15 1 -0.000094032 0.000026976 0.000020954 16 1 -0.000004739 0.000050211 0.000016158 ------------------------------------------------------------------- Cartesian Forces: Max 0.000143057 RMS 0.000065815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000073430 RMS 0.000024305 Search for a local minimum. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -8.56D-06 DEPred=-3.70D-06 R= 2.32D+00 SS= 1.41D+00 RLast= 3.65D-02 DXNew= 6.9642D-01 1.0949D-01 Trust test= 2.32D+00 RLast= 3.65D-02 DXMaxT set to 4.14D-01 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00433 0.01679 0.02287 0.03034 0.03148 Eigenvalues --- 0.03230 0.03767 0.05054 0.05377 0.05411 Eigenvalues --- 0.05768 0.06269 0.06472 0.06701 0.07886 Eigenvalues --- 0.10020 0.10630 0.10784 0.10824 0.13840 Eigenvalues --- 0.13955 0.14216 0.14744 0.14896 0.15111 Eigenvalues --- 0.15312 0.15702 0.18100 0.28331 0.28341 Eigenvalues --- 0.30703 0.30926 0.31509 0.31883 0.32344 Eigenvalues --- 0.33427 0.36500 0.36901 0.41784 0.44808 Eigenvalues --- 0.47443 0.52379 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-2.33961722D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.64056 -1.16821 0.76422 -0.44706 0.21049 Iteration 1 RMS(Cart)= 0.00049880 RMS(Int)= 0.00000250 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000249 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.65990 -0.00007 -0.00009 -0.00005 -0.00015 2.65976 R2 2.05960 -0.00001 0.00004 -0.00008 -0.00004 2.05956 R3 2.05702 0.00002 0.00001 0.00009 0.00009 2.05711 R4 3.71939 0.00003 -0.00062 -0.00005 -0.00067 3.71872 R5 4.62435 -0.00003 -0.00197 -0.00038 -0.00235 4.62200 R6 4.48589 0.00001 -0.00005 -0.00017 -0.00022 4.48566 R7 2.66003 -0.00006 -0.00007 -0.00001 -0.00007 2.65995 R8 2.06072 0.00001 -0.00006 0.00010 0.00004 2.06076 R9 4.62433 -0.00003 -0.00195 -0.00038 -0.00233 4.62200 R10 4.48596 0.00001 -0.00008 -0.00019 -0.00027 4.48569 R11 2.05961 0.00000 0.00004 -0.00008 -0.00004 2.05957 R12 2.05703 0.00002 0.00001 0.00009 0.00009 2.05712 R13 3.71864 0.00001 -0.00075 -0.00029 -0.00104 3.71761 R14 4.62372 -0.00003 -0.00203 -0.00054 -0.00257 4.62115 R15 4.48564 0.00000 -0.00015 -0.00030 -0.00045 4.48518 R16 4.62381 -0.00004 -0.00206 -0.00056 -0.00261 4.62119 R17 4.48547 0.00001 -0.00010 -0.00028 -0.00038 4.48509 R18 2.65990 -0.00007 -0.00009 -0.00005 -0.00014 2.65975 R19 2.05960 -0.00001 0.00004 -0.00009 -0.00004 2.05956 R20 2.05702 0.00001 0.00000 0.00009 0.00009 2.05711 R21 2.66003 -0.00006 -0.00007 -0.00001 -0.00008 2.65996 R22 2.06072 0.00001 -0.00006 0.00010 0.00004 2.06076 R23 2.05961 0.00000 0.00004 -0.00008 -0.00004 2.05957 R24 2.05703 0.00002 0.00001 0.00009 0.00009 2.05712 A1 2.06324 0.00004 0.00064 -0.00002 0.00062 2.06387 A2 2.05855 0.00003 -0.00007 0.00025 0.00018 2.05873 A3 1.80843 0.00001 0.00027 0.00000 0.00027 1.80869 A4 2.25780 0.00001 0.00059 0.00004 0.00063 2.25843 A5 1.60999 0.00002 0.00036 0.00000 0.00035 1.61034 A6 1.96393 -0.00005 -0.00041 -0.00004 -0.00045 1.96348 A7 1.54663 -0.00005 -0.00126 -0.00017 -0.00143 1.54520 A8 1.51635 -0.00003 -0.00073 -0.00025 -0.00098 1.51537 A9 1.45197 -0.00002 0.00016 -0.00018 -0.00003 1.45194 A10 2.17130 -0.00002 0.00023 -0.00009 0.00014 2.17144 A11 0.76988 -0.00001 0.00009 0.00004 0.00014 0.77002 A12 2.09393 0.00000 -0.00013 -0.00017 -0.00029 2.09363 A13 2.05348 0.00000 -0.00007 -0.00002 -0.00008 2.05339 A14 2.05345 -0.00001 -0.00007 -0.00003 -0.00009 2.05336 A15 2.06316 0.00004 0.00062 -0.00005 0.00057 2.06373 A16 2.05850 0.00002 -0.00009 0.00022 0.00014 2.05864 A17 1.80856 0.00001 0.00029 0.00003 0.00032 1.80888 A18 2.25800 0.00001 0.00061 0.00008 0.00070 2.25870 A19 1.61011 0.00002 0.00037 0.00002 0.00038 1.61049 A20 1.96384 -0.00004 -0.00042 -0.00006 -0.00048 1.96337 A21 1.54668 -0.00005 -0.00125 -0.00016 -0.00141 1.54527 A22 1.51642 -0.00003 -0.00073 -0.00024 -0.00097 1.51545 A23 1.45201 -0.00001 0.00021 -0.00013 0.00008 1.45209 A24 2.17141 -0.00001 0.00030 -0.00001 0.00029 2.17170 A25 0.76995 -0.00001 0.00010 0.00006 0.00017 0.77011 A26 1.80843 0.00000 0.00027 -0.00001 0.00026 1.80870 A27 0.76988 -0.00001 0.00009 0.00004 0.00014 0.77001 A28 2.25781 0.00001 0.00059 0.00003 0.00062 2.25843 A29 1.54664 -0.00005 -0.00127 -0.00017 -0.00144 1.54520 A30 1.45192 -0.00002 0.00018 -0.00018 0.00000 1.45192 A31 1.61000 0.00002 0.00036 -0.00001 0.00035 1.61034 A32 1.51637 -0.00003 -0.00074 -0.00025 -0.00100 1.51537 A33 2.17124 -0.00002 0.00025 -0.00008 0.00018 2.17142 A34 2.06325 0.00004 0.00063 -0.00002 0.00062 2.06387 A35 2.05856 0.00003 -0.00007 0.00025 0.00018 2.05874 A36 1.96392 -0.00004 -0.00040 -0.00004 -0.00044 1.96348 A37 2.09392 0.00000 -0.00013 -0.00017 -0.00029 2.09363 A38 2.05347 0.00000 -0.00006 -0.00002 -0.00008 2.05339 A39 2.05346 -0.00001 -0.00007 -0.00003 -0.00009 2.05337 A40 1.80854 0.00001 0.00030 0.00004 0.00033 1.80887 A41 0.76995 -0.00001 0.00010 0.00006 0.00017 0.77011 A42 2.25796 0.00001 0.00062 0.00009 0.00071 2.25868 A43 1.54664 -0.00005 -0.00124 -0.00015 -0.00139 1.54525 A44 1.45212 -0.00001 0.00018 -0.00014 0.00003 1.45215 A45 1.61007 0.00002 0.00038 0.00003 0.00040 1.61047 A46 1.51634 -0.00003 -0.00071 -0.00022 -0.00094 1.51541 A47 2.17154 -0.00001 0.00026 -0.00002 0.00024 2.17177 A48 2.06315 0.00004 0.00062 -0.00005 0.00057 2.06373 A49 2.05848 0.00003 -0.00009 0.00023 0.00015 2.05863 A50 1.96386 -0.00005 -0.00042 -0.00007 -0.00049 1.96338 D1 3.10083 -0.00003 -0.00110 -0.00018 -0.00127 3.09955 D2 0.39366 -0.00001 -0.00047 0.00037 -0.00010 0.39356 D3 -0.72205 -0.00001 -0.00099 0.00008 -0.00090 -0.72296 D4 2.85396 0.00001 -0.00036 0.00063 0.00028 2.85424 D5 1.13795 -0.00001 -0.00051 0.00005 -0.00046 1.13749 D6 -1.56922 0.00001 0.00012 0.00060 0.00072 -1.56850 D7 1.11343 0.00000 -0.00036 0.00008 -0.00028 1.11315 D8 -1.59374 0.00002 0.00027 0.00063 0.00090 -1.59284 D9 1.57081 0.00000 -0.00047 0.00010 -0.00037 1.57045 D10 -1.13636 0.00002 0.00016 0.00065 0.00081 -1.13554 D11 -0.94268 0.00001 0.00014 -0.00017 -0.00004 -0.94271 D12 -3.10109 0.00002 0.00107 0.00012 0.00119 -3.09990 D13 0.72214 0.00001 0.00104 -0.00002 0.00103 0.72317 D14 -1.13805 0.00001 0.00050 -0.00008 0.00042 -1.13763 D15 -1.11351 0.00000 0.00034 -0.00012 0.00023 -1.11328 D16 -1.57093 0.00000 0.00045 -0.00014 0.00030 -1.57063 D17 -0.39391 0.00000 0.00044 -0.00043 0.00001 -0.39390 D18 -2.85387 -0.00001 0.00042 -0.00057 -0.00015 -2.85402 D19 1.56913 -0.00001 -0.00013 -0.00063 -0.00076 1.56837 D20 1.59367 -0.00002 -0.00029 -0.00067 -0.00095 1.59272 D21 1.13625 -0.00002 -0.00018 -0.00069 -0.00088 1.13537 D22 0.94271 -0.00001 -0.00013 0.00018 0.00006 0.94277 D23 1.13798 -0.00001 -0.00051 0.00004 -0.00047 1.13751 D24 -1.56917 0.00001 0.00011 0.00059 0.00070 -1.56847 D25 1.11345 0.00000 -0.00036 0.00008 -0.00028 1.11317 D26 -1.59370 0.00002 0.00026 0.00063 0.00089 -1.59281 D27 1.57083 0.00000 -0.00047 0.00010 -0.00037 1.57047 D28 -1.13632 0.00002 0.00016 0.00065 0.00081 -1.13551 D29 3.10088 -0.00003 -0.00112 -0.00019 -0.00130 3.09958 D30 0.39373 -0.00001 -0.00049 0.00036 -0.00013 0.39360 D31 -0.72198 -0.00001 -0.00101 0.00007 -0.00094 -0.72292 D32 2.85405 0.00001 -0.00038 0.00062 0.00024 2.85429 D33 -1.13806 0.00001 0.00050 -0.00008 0.00042 -1.13764 D34 -1.11355 0.00000 0.00035 -0.00011 0.00024 -1.11331 D35 -1.57097 0.00000 0.00045 -0.00014 0.00031 -1.57065 D36 -3.10102 0.00002 0.00105 0.00010 0.00115 -3.09987 D37 0.72222 0.00001 0.00101 -0.00003 0.00098 0.72321 D38 1.56909 -0.00001 -0.00013 -0.00062 -0.00075 1.56834 D39 1.59361 -0.00002 -0.00027 -0.00066 -0.00093 1.59267 D40 1.13619 -0.00002 -0.00017 -0.00068 -0.00086 1.13533 D41 -0.39386 0.00000 0.00043 -0.00044 -0.00002 -0.39389 D42 -2.85381 -0.00001 0.00039 -0.00058 -0.00019 -2.85400 Item Value Threshold Converged? Maximum Force 0.000073 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.002571 0.001800 NO RMS Displacement 0.000499 0.001200 YES Predicted change in Energy=-4.645959D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.952937 -1.218367 -0.246679 2 6 0 -1.429351 0.000500 0.271398 3 1 0 -1.311378 -2.144778 0.201763 4 1 0 -0.825216 -1.299541 -1.324683 5 6 0 -0.951789 1.219018 -0.246718 6 1 0 -1.814576 0.000692 1.291600 7 1 0 -1.309722 2.145693 0.201602 8 1 0 -0.824213 1.300047 -1.324757 9 6 0 0.952059 -1.219009 0.246745 10 6 0 1.429319 -0.000512 -0.271419 11 1 0 1.309854 -2.145704 -0.201625 12 1 0 0.824263 -1.300016 1.324752 13 6 0 0.952618 1.218374 0.246630 14 1 0 1.814512 -0.000659 -1.291634 15 1 0 1.311169 2.144767 -0.201778 16 1 0 0.825161 1.299558 1.324672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407483 0.000000 3 H 1.089870 2.149647 0.000000 4 H 1.088575 2.145358 1.811303 0.000000 5 C 2.437386 1.407586 3.412560 2.742476 0.000000 6 H 2.143555 1.090510 2.458454 3.084539 2.143628 7 H 3.412499 2.149660 4.290472 3.799201 1.089877 8 H 2.742487 2.145396 3.799265 2.599588 1.088582 9 C 1.967861 2.675616 2.445858 2.373726 3.132430 10 C 2.675617 2.909750 3.511865 2.807092 2.675358 11 H 2.445855 3.511863 2.652089 2.556516 4.054432 12 H 2.373711 2.807075 2.556500 3.120944 3.459684 13 C 3.132444 2.675371 4.054441 3.459714 1.967272 14 H 3.198987 3.600794 4.074146 2.942168 3.198731 15 H 4.054487 3.511727 5.043887 4.205747 2.445405 16 H 3.459873 2.807091 4.205850 4.061790 2.373457 6 7 8 9 10 6 H 0.000000 7 H 2.458455 0.000000 8 H 3.084553 1.811244 0.000000 9 C 3.199009 4.054492 3.459827 0.000000 10 C 3.600817 3.511736 2.807024 1.407481 0.000000 11 H 4.074162 5.043893 4.205814 1.089870 2.149649 12 H 2.942178 4.205742 4.061736 1.088575 2.145359 13 C 3.198761 2.445431 2.373407 2.437383 1.407588 14 H 4.454590 4.073993 2.942075 2.143550 1.090510 15 H 4.074004 2.651751 2.556265 3.412494 2.149659 16 H 2.942168 2.556355 3.120882 2.742482 2.145390 11 12 13 14 15 11 H 0.000000 12 H 1.811302 0.000000 13 C 3.412561 2.742465 0.000000 14 H 2.458459 3.084542 2.143632 0.000000 15 H 4.290471 3.799198 1.089877 2.458453 0.000000 16 H 3.799255 2.599575 1.088581 3.084548 1.811251 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.950685 1.218566 -0.254218 2 6 0 1.431434 -0.000181 0.260120 3 1 0 1.312453 2.145069 0.191355 4 1 0 0.814445 1.299679 -1.331183 5 6 0 0.950062 -1.218819 -0.254176 6 1 0 1.824696 -0.000259 1.277252 7 1 0 1.311721 -2.145403 0.191333 8 1 0 0.814002 -1.299909 -1.331173 9 6 0 -0.950359 1.218813 0.254220 10 6 0 -1.431430 0.000198 -0.260126 11 1 0 -1.311880 2.145418 -0.191340 12 1 0 -0.814079 1.299882 1.331184 13 6 0 -0.950394 -1.218570 0.254182 14 1 0 -1.824660 0.000230 -1.277270 15 1 0 -1.312271 -2.145053 -0.191357 16 1 0 -0.814417 -1.299693 1.331186 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5147504 4.0704164 2.4589597 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6203379390 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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=19758005. SCF Done: E(RB3LYP) = -234.556982826 A.U. after 7 cycles Convg = 0.4854D-08 -V/T = 2.0102 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 -0.000050420 0.000036977 -0.000016437 2 6 -0.000062668 -0.000020267 -0.000025125 3 1 0.000016144 -0.000005016 0.000006909 4 1 0.000018263 -0.000014620 0.000004784 5 6 0.000026312 -0.000014347 -0.000008708 6 1 0.000056122 0.000000090 0.000024180 7 1 0.000015529 0.000004879 0.000005714 8 1 0.000007448 0.000012194 0.000001617 9 6 0.000049887 0.000035460 0.000017396 10 6 0.000062411 -0.000018925 0.000025339 11 1 -0.000016203 -0.000004934 -0.000007362 12 1 -0.000016839 -0.000014261 -0.000004680 13 6 -0.000025463 -0.000016014 0.000006287 14 1 -0.000055731 0.000000249 -0.000024029 15 1 -0.000014360 0.000005191 -0.000004237 16 1 -0.000010431 0.000013342 -0.000001648 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062668 RMS 0.000025095 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000017485 RMS 0.000007632 Search for a local minimum. Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -8.52D-07 DEPred=-4.65D-07 R= 1.83D+00 Trust test= 1.83D+00 RLast= 7.98D-03 DXMaxT set to 4.14D-01 ITU= 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00411 0.01737 0.02287 0.02339 0.03142 Eigenvalues --- 0.03231 0.03268 0.05054 0.05374 0.05417 Eigenvalues --- 0.05765 0.06062 0.06470 0.06700 0.07878 Eigenvalues --- 0.10012 0.10779 0.10819 0.10868 0.13727 Eigenvalues --- 0.13831 0.13954 0.14211 0.14893 0.15108 Eigenvalues --- 0.15305 0.15479 0.18097 0.28328 0.28339 Eigenvalues --- 0.30703 0.30921 0.30980 0.31891 0.32351 Eigenvalues --- 0.33436 0.36500 0.36802 0.41787 0.44798 Eigenvalues --- 0.47442 0.51732 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-3.70186456D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.75061 -0.95930 0.28005 -0.08292 0.01156 Iteration 1 RMS(Cart)= 0.00025673 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.65976 -0.00002 -0.00016 0.00004 -0.00011 2.65965 R2 2.05956 0.00000 -0.00007 0.00007 -0.00001 2.05955 R3 2.05711 0.00000 0.00004 -0.00003 0.00001 2.05712 R4 3.71872 0.00002 0.00021 0.00013 0.00034 3.71906 R5 4.62200 0.00000 -0.00043 0.00002 -0.00041 4.62159 R6 4.48566 0.00000 0.00014 0.00006 0.00020 4.48587 R7 2.65995 0.00001 -0.00011 0.00011 0.00000 2.65995 R8 2.06076 0.00000 0.00004 -0.00002 0.00002 2.06078 R9 4.62200 0.00000 -0.00043 0.00002 -0.00040 4.62160 R10 4.48569 0.00000 0.00012 0.00006 0.00018 4.48587 R11 2.05957 0.00001 -0.00007 0.00007 0.00000 2.05957 R12 2.05712 0.00000 0.00004 -0.00002 0.00002 2.05714 R13 3.71761 -0.00001 -0.00001 -0.00025 -0.00027 3.71734 R14 4.62115 -0.00001 -0.00057 -0.00025 -0.00083 4.62032 R15 4.48518 0.00000 0.00001 -0.00013 -0.00012 4.48506 R16 4.62119 -0.00001 -0.00060 -0.00026 -0.00085 4.62034 R17 4.48509 0.00000 0.00004 -0.00012 -0.00007 4.48502 R18 2.65975 -0.00002 -0.00015 0.00005 -0.00011 2.65965 R19 2.05956 0.00000 -0.00007 0.00007 -0.00001 2.05955 R20 2.05711 0.00000 0.00004 -0.00003 0.00001 2.05712 R21 2.65996 0.00000 -0.00012 0.00011 0.00000 2.65995 R22 2.06076 0.00000 0.00004 -0.00002 0.00002 2.06078 R23 2.05957 0.00001 -0.00007 0.00007 0.00000 2.05957 R24 2.05712 0.00000 0.00004 -0.00002 0.00002 2.05714 A1 2.06387 0.00000 0.00021 -0.00002 0.00019 2.06405 A2 2.05873 0.00001 0.00024 0.00000 0.00024 2.05897 A3 1.80869 0.00000 -0.00003 0.00000 -0.00004 1.80866 A4 2.25843 0.00000 0.00003 0.00002 0.00005 2.25848 A5 1.61034 0.00000 0.00007 -0.00001 0.00006 1.61040 A6 1.96348 -0.00001 -0.00018 0.00010 -0.00008 1.96340 A7 1.54520 -0.00001 -0.00040 -0.00004 -0.00045 1.54475 A8 1.51537 -0.00001 -0.00038 -0.00009 -0.00047 1.51490 A9 1.45194 -0.00001 -0.00015 -0.00005 -0.00020 1.45174 A10 2.17144 -0.00001 -0.00009 -0.00003 -0.00013 2.17132 A11 0.77002 0.00000 -0.00002 0.00003 0.00000 0.77002 A12 2.09363 0.00000 0.00002 -0.00004 -0.00002 2.09362 A13 2.05339 0.00000 -0.00012 -0.00005 -0.00018 2.05322 A14 2.05336 -0.00001 -0.00013 -0.00006 -0.00019 2.05317 A15 2.06373 0.00000 0.00018 -0.00007 0.00010 2.06384 A16 2.05864 0.00001 0.00021 -0.00004 0.00017 2.05881 A17 1.80888 0.00000 -0.00001 0.00006 0.00005 1.80893 A18 2.25870 0.00000 0.00007 0.00010 0.00018 2.25887 A19 1.61049 0.00001 0.00009 0.00004 0.00012 1.61061 A20 1.96337 -0.00001 -0.00020 0.00006 -0.00013 1.96323 A21 1.54527 0.00000 -0.00039 -0.00002 -0.00042 1.54485 A22 1.51545 -0.00001 -0.00038 -0.00007 -0.00044 1.51501 A23 1.45209 -0.00001 -0.00009 0.00002 -0.00006 1.45202 A24 2.17170 0.00000 -0.00001 0.00008 0.00007 2.17177 A25 0.77011 0.00000 -0.00001 0.00006 0.00006 0.77017 A26 1.80870 0.00000 -0.00004 0.00000 -0.00004 1.80865 A27 0.77001 0.00000 -0.00002 0.00003 0.00000 0.77002 A28 2.25843 0.00000 0.00003 0.00002 0.00004 2.25847 A29 1.54520 -0.00001 -0.00041 -0.00004 -0.00045 1.54475 A30 1.45192 -0.00001 -0.00013 -0.00005 -0.00018 1.45174 A31 1.61034 0.00000 0.00006 -0.00001 0.00005 1.61040 A32 1.51537 -0.00001 -0.00039 -0.00009 -0.00048 1.51489 A33 2.17142 -0.00001 -0.00008 -0.00003 -0.00011 2.17131 A34 2.06387 0.00000 0.00021 -0.00002 0.00018 2.06405 A35 2.05874 0.00001 0.00023 0.00000 0.00023 2.05897 A36 1.96348 -0.00001 -0.00018 0.00010 -0.00008 1.96340 A37 2.09363 0.00000 0.00002 -0.00004 -0.00002 2.09361 A38 2.05339 0.00000 -0.00012 -0.00005 -0.00017 2.05321 A39 2.05337 -0.00001 -0.00013 -0.00006 -0.00019 2.05317 A40 1.80887 0.00000 0.00000 0.00006 0.00006 1.80893 A41 0.77011 0.00000 -0.00001 0.00006 0.00006 0.77017 A42 2.25868 0.00000 0.00008 0.00010 0.00019 2.25886 A43 1.54525 0.00000 -0.00038 -0.00002 -0.00040 1.54484 A44 1.45215 -0.00001 -0.00011 0.00001 -0.00010 1.45206 A45 1.61047 0.00001 0.00009 0.00004 0.00013 1.61060 A46 1.51541 -0.00001 -0.00036 -0.00006 -0.00042 1.51499 A47 2.17177 0.00000 -0.00003 0.00007 0.00003 2.17181 A48 2.06373 0.00000 0.00018 -0.00007 0.00011 2.06383 A49 2.05863 0.00001 0.00022 -0.00004 0.00018 2.05881 A50 1.96338 -0.00001 -0.00020 0.00006 -0.00014 1.96324 D1 3.09955 -0.00001 -0.00034 -0.00017 -0.00051 3.09904 D2 0.39356 0.00000 0.00027 0.00022 0.00049 0.39406 D3 -0.72296 0.00000 0.00000 -0.00002 -0.00002 -0.72298 D4 2.85424 0.00002 0.00061 0.00037 0.00098 2.85522 D5 1.13749 0.00000 0.00002 -0.00006 -0.00004 1.13745 D6 -1.56850 0.00001 0.00063 0.00034 0.00097 -1.56754 D7 1.11315 0.00000 0.00004 -0.00009 -0.00005 1.11310 D8 -1.59284 0.00001 0.00065 0.00030 0.00095 -1.59189 D9 1.57045 0.00000 0.00006 -0.00007 -0.00001 1.57044 D10 -1.13554 0.00001 0.00067 0.00032 0.00099 -1.13455 D11 -0.94271 0.00000 0.00001 -0.00001 0.00000 -0.94271 D12 -3.09990 0.00001 0.00028 0.00006 0.00035 -3.09956 D13 0.72317 0.00000 0.00006 0.00011 0.00018 0.72334 D14 -1.13763 0.00000 -0.00004 0.00001 -0.00004 -1.13767 D15 -1.11328 0.00000 -0.00007 0.00004 -0.00004 -1.11332 D16 -1.57063 -0.00001 -0.00010 0.00001 -0.00009 -1.57072 D17 -0.39390 -0.00001 -0.00033 -0.00033 -0.00065 -0.39456 D18 -2.85402 -0.00001 -0.00055 -0.00028 -0.00082 -2.85484 D19 1.56837 -0.00001 -0.00065 -0.00038 -0.00104 1.56733 D20 1.59272 -0.00001 -0.00068 -0.00035 -0.00104 1.59168 D21 1.13537 -0.00002 -0.00071 -0.00038 -0.00109 1.13428 D22 0.94277 -0.00001 0.00000 0.00003 0.00003 0.94280 D23 1.13751 0.00000 0.00001 -0.00006 -0.00005 1.13746 D24 -1.56847 0.00001 0.00062 0.00033 0.00095 -1.56752 D25 1.11317 0.00000 0.00004 -0.00009 -0.00005 1.11311 D26 -1.59281 0.00001 0.00065 0.00030 0.00094 -1.59187 D27 1.57047 0.00000 0.00006 -0.00007 -0.00002 1.57045 D28 -1.13551 0.00001 0.00067 0.00032 0.00098 -1.13453 D29 3.09958 -0.00001 -0.00035 -0.00018 -0.00053 3.09905 D30 0.39360 0.00000 0.00026 0.00021 0.00047 0.39407 D31 -0.72292 0.00000 -0.00001 -0.00003 -0.00004 -0.72296 D32 2.85429 0.00001 0.00060 0.00036 0.00096 2.85525 D33 -1.13764 0.00000 -0.00004 0.00001 -0.00004 -1.13768 D34 -1.11331 0.00000 -0.00007 0.00004 -0.00003 -1.11334 D35 -1.57065 -0.00001 -0.00009 0.00001 -0.00008 -1.57073 D36 -3.09987 0.00000 0.00026 0.00006 0.00032 -3.09955 D37 0.72321 0.00000 0.00005 0.00011 0.00015 0.72336 D38 1.56834 -0.00001 -0.00065 -0.00038 -0.00103 1.56731 D39 1.59267 -0.00001 -0.00068 -0.00034 -0.00102 1.59165 D40 1.13533 -0.00002 -0.00070 -0.00038 -0.00108 1.13425 D41 -0.39389 -0.00001 -0.00034 -0.00033 -0.00067 -0.39456 D42 -2.85400 -0.00001 -0.00056 -0.00028 -0.00084 -2.85484 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001381 0.001800 YES RMS Displacement 0.000257 0.001200 YES Predicted change in Energy=-1.076178D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4075 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0899 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0886 -DE/DX = 0.0 ! ! R4 R(1,9) 1.9679 -DE/DX = 0.0 ! ! R5 R(1,11) 2.4459 -DE/DX = 0.0 ! ! R6 R(1,12) 2.3737 -DE/DX = 0.0 ! ! R7 R(2,5) 1.4076 -DE/DX = 0.0 ! ! R8 R(2,6) 1.0905 -DE/DX = 0.0 ! ! R9 R(3,9) 2.4459 -DE/DX = 0.0 ! ! R10 R(4,9) 2.3737 -DE/DX = 0.0 ! ! R11 R(5,7) 1.0899 -DE/DX = 0.0 ! ! R12 R(5,8) 1.0886 -DE/DX = 0.0 ! ! R13 R(5,13) 1.9673 -DE/DX = 0.0 ! ! R14 R(5,15) 2.4454 -DE/DX = 0.0 ! ! R15 R(5,16) 2.3735 -DE/DX = 0.0 ! ! R16 R(7,13) 2.4454 -DE/DX = 0.0 ! ! R17 R(8,13) 2.3734 -DE/DX = 0.0 ! ! R18 R(9,10) 1.4075 -DE/DX = 0.0 ! ! R19 R(9,11) 1.0899 -DE/DX = 0.0 ! ! R20 R(9,12) 1.0886 -DE/DX = 0.0 ! ! R21 R(10,13) 1.4076 -DE/DX = 0.0 ! ! R22 R(10,14) 1.0905 -DE/DX = 0.0 ! ! R23 R(13,15) 1.0899 -DE/DX = 0.0 ! ! R24 R(13,16) 1.0886 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.2508 -DE/DX = 0.0 ! ! A2 A(2,1,4) 117.9567 -DE/DX = 0.0 ! ! A3 A(2,1,9) 103.6306 -DE/DX = 0.0 ! ! A4 A(2,1,11) 129.3983 -DE/DX = 0.0 ! ! A5 A(2,1,12) 92.2657 -DE/DX = 0.0 ! ! A6 A(3,1,4) 112.4992 -DE/DX = 0.0 ! ! A7 A(3,1,11) 88.5334 -DE/DX = 0.0 ! ! A8 A(3,1,12) 86.8243 -DE/DX = 0.0 ! ! A9 A(4,1,11) 83.1899 -DE/DX = 0.0 ! ! A10 A(4,1,12) 124.4146 -DE/DX = 0.0 ! ! A11 A(11,1,12) 44.1186 -DE/DX = 0.0 ! ! A12 A(1,2,5) 119.9564 -DE/DX = 0.0 ! ! A13 A(1,2,6) 117.6507 -DE/DX = 0.0 ! ! A14 A(5,2,6) 117.649 -DE/DX = 0.0 ! ! A15 A(2,5,7) 118.2431 -DE/DX = 0.0 ! ! A16 A(2,5,8) 117.9513 -DE/DX = 0.0 ! ! A17 A(2,5,13) 103.6414 -DE/DX = 0.0 ! ! A18 A(2,5,15) 129.4139 -DE/DX = 0.0 ! ! A19 A(2,5,16) 92.2744 -DE/DX = 0.0 ! ! A20 A(7,5,8) 112.4926 -DE/DX = 0.0 ! ! A21 A(7,5,15) 88.5374 -DE/DX = 0.0 ! ! A22 A(7,5,16) 86.829 -DE/DX = 0.0 ! ! A23 A(8,5,15) 83.1985 -DE/DX = 0.0 ! ! A24 A(8,5,16) 124.4293 -DE/DX = 0.0 ! ! A25 A(15,5,16) 44.1243 -DE/DX = 0.0 ! ! A26 A(1,9,10) 103.6307 -DE/DX = 0.0 ! ! A27 A(3,9,4) 44.1185 -DE/DX = 0.0 ! ! A28 A(3,9,10) 129.3984 -DE/DX = 0.0 ! ! A29 A(3,9,11) 88.5333 -DE/DX = 0.0 ! ! A30 A(3,9,12) 83.1889 -DE/DX = 0.0 ! ! A31 A(4,9,10) 92.2659 -DE/DX = 0.0 ! ! A32 A(4,9,11) 86.8245 -DE/DX = 0.0 ! ! A33 A(4,9,12) 124.4133 -DE/DX = 0.0 ! ! A34 A(10,9,11) 118.2511 -DE/DX = 0.0 ! ! A35 A(10,9,12) 117.957 -DE/DX = 0.0 ! ! A36 A(11,9,12) 112.4991 -DE/DX = 0.0 ! ! A37 A(9,10,13) 119.9562 -DE/DX = 0.0 ! ! A38 A(9,10,14) 117.6504 -DE/DX = 0.0 ! ! A39 A(13,10,14) 117.6492 -DE/DX = 0.0 ! ! A40 A(5,13,10) 103.6405 -DE/DX = 0.0 ! ! A41 A(7,13,8) 44.1243 -DE/DX = 0.0 ! ! A42 A(7,13,10) 129.4126 -DE/DX = 0.0 ! ! A43 A(7,13,15) 88.5361 -DE/DX = 0.0 ! ! A44 A(7,13,16) 83.2023 -DE/DX = 0.0 ! ! A45 A(8,13,10) 92.2732 -DE/DX = 0.0 ! ! A46 A(8,13,15) 86.8265 -DE/DX = 0.0 ! ! A47 A(8,13,16) 124.4334 -DE/DX = 0.0 ! ! A48 A(10,13,15) 118.2428 -DE/DX = 0.0 ! ! A49 A(10,13,16) 117.9506 -DE/DX = 0.0 ! ! A50 A(15,13,16) 112.4933 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 177.5914 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 22.5495 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) -41.4224 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) 163.5357 -DE/DX = 0.0 ! ! D5 D(9,1,2,5) 65.1733 -DE/DX = 0.0 ! ! D6 D(9,1,2,6) -89.8687 -DE/DX = 0.0 ! ! D7 D(11,1,2,5) 63.7786 -DE/DX = 0.0 ! ! D8 D(11,1,2,6) -91.2633 -DE/DX = 0.0 ! ! D9 D(12,1,2,5) 89.9801 -DE/DX = 0.0 ! ! D10 D(12,1,2,6) -65.0618 -DE/DX = 0.0 ! ! D11 D(2,1,9,10) -54.0136 -DE/DX = 0.0 ! ! D12 D(1,2,5,7) -177.6114 -DE/DX = 0.0 ! ! D13 D(1,2,5,8) 41.4343 -DE/DX = 0.0 ! ! D14 D(1,2,5,13) -65.1814 -DE/DX = 0.0 ! ! D15 D(1,2,5,15) -63.7863 -DE/DX = 0.0 ! ! D16 D(1,2,5,16) -89.9902 -DE/DX = 0.0 ! ! D17 D(6,2,5,7) -22.5691 -DE/DX = 0.0 ! ! D18 D(6,2,5,8) -163.5234 -DE/DX = 0.0 ! ! D19 D(6,2,5,13) 89.8609 -DE/DX = 0.0 ! ! D20 D(6,2,5,15) 91.256 -DE/DX = 0.0 ! ! D21 D(6,2,5,16) 65.0521 -DE/DX = 0.0 ! ! D22 D(2,5,13,10) 54.0165 -DE/DX = 0.0 ! ! D23 D(1,9,10,13) 65.1745 -DE/DX = 0.0 ! ! D24 D(1,9,10,14) -89.8666 -DE/DX = 0.0 ! ! D25 D(3,9,10,13) 63.7797 -DE/DX = 0.0 ! ! D26 D(3,9,10,14) -91.2614 -DE/DX = 0.0 ! ! D27 D(4,9,10,13) 89.9811 -DE/DX = 0.0 ! ! D28 D(4,9,10,14) -65.06 -DE/DX = 0.0 ! ! D29 D(11,9,10,13) 177.5927 -DE/DX = 0.0 ! ! D30 D(11,9,10,14) 22.5516 -DE/DX = 0.0 ! ! D31 D(12,9,10,13) -41.4202 -DE/DX = 0.0 ! ! D32 D(12,9,10,14) 163.5387 -DE/DX = 0.0 ! ! D33 D(9,10,13,5) -65.1822 -DE/DX = 0.0 ! ! D34 D(9,10,13,7) -63.7879 -DE/DX = 0.0 ! ! D35 D(9,10,13,8) -89.9917 -DE/DX = 0.0 ! ! D36 D(9,10,13,15) -177.6094 -DE/DX = 0.0 ! ! D37 D(9,10,13,16) 41.4367 -DE/DX = 0.0 ! ! D38 D(14,10,13,5) 89.8592 -DE/DX = 0.0 ! ! D39 D(14,10,13,7) 91.2535 -DE/DX = 0.0 ! ! D40 D(14,10,13,8) 65.0497 -DE/DX = 0.0 ! ! D41 D(14,10,13,15) -22.568 -DE/DX = 0.0 ! ! D42 D(14,10,13,16) -163.5219 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.952937 -1.218367 -0.246679 2 6 0 -1.429351 0.000500 0.271398 3 1 0 -1.311378 -2.144778 0.201763 4 1 0 -0.825216 -1.299541 -1.324683 5 6 0 -0.951789 1.219018 -0.246718 6 1 0 -1.814576 0.000692 1.291600 7 1 0 -1.309722 2.145693 0.201602 8 1 0 -0.824213 1.300047 -1.324757 9 6 0 0.952059 -1.219009 0.246745 10 6 0 1.429319 -0.000512 -0.271419 11 1 0 1.309854 -2.145704 -0.201625 12 1 0 0.824263 -1.300016 1.324752 13 6 0 0.952618 1.218374 0.246630 14 1 0 1.814512 -0.000659 -1.291634 15 1 0 1.311169 2.144767 -0.201778 16 1 0 0.825161 1.299558 1.324672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407483 0.000000 3 H 1.089870 2.149647 0.000000 4 H 1.088575 2.145358 1.811303 0.000000 5 C 2.437386 1.407586 3.412560 2.742476 0.000000 6 H 2.143555 1.090510 2.458454 3.084539 2.143628 7 H 3.412499 2.149660 4.290472 3.799201 1.089877 8 H 2.742487 2.145396 3.799265 2.599588 1.088582 9 C 1.967861 2.675616 2.445858 2.373726 3.132430 10 C 2.675617 2.909750 3.511865 2.807092 2.675358 11 H 2.445855 3.511863 2.652089 2.556516 4.054432 12 H 2.373711 2.807075 2.556500 3.120944 3.459684 13 C 3.132444 2.675371 4.054441 3.459714 1.967272 14 H 3.198987 3.600794 4.074146 2.942168 3.198731 15 H 4.054487 3.511727 5.043887 4.205747 2.445405 16 H 3.459873 2.807091 4.205850 4.061790 2.373457 6 7 8 9 10 6 H 0.000000 7 H 2.458455 0.000000 8 H 3.084553 1.811244 0.000000 9 C 3.199009 4.054492 3.459827 0.000000 10 C 3.600817 3.511736 2.807024 1.407481 0.000000 11 H 4.074162 5.043893 4.205814 1.089870 2.149649 12 H 2.942178 4.205742 4.061736 1.088575 2.145359 13 C 3.198761 2.445431 2.373407 2.437383 1.407588 14 H 4.454590 4.073993 2.942075 2.143550 1.090510 15 H 4.074004 2.651751 2.556265 3.412494 2.149659 16 H 2.942168 2.556355 3.120882 2.742482 2.145390 11 12 13 14 15 11 H 0.000000 12 H 1.811302 0.000000 13 C 3.412561 2.742465 0.000000 14 H 2.458459 3.084542 2.143632 0.000000 15 H 4.290471 3.799198 1.089877 2.458453 0.000000 16 H 3.799255 2.599575 1.088581 3.084548 1.811251 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.950685 1.218566 -0.254218 2 6 0 1.431434 -0.000181 0.260120 3 1 0 1.312453 2.145069 0.191355 4 1 0 0.814445 1.299679 -1.331183 5 6 0 0.950062 -1.218819 -0.254176 6 1 0 1.824696 -0.000259 1.277252 7 1 0 1.311721 -2.145403 0.191333 8 1 0 0.814002 -1.299909 -1.331173 9 6 0 -0.950359 1.218813 0.254220 10 6 0 -1.431430 0.000198 -0.260126 11 1 0 -1.311880 2.145418 -0.191340 12 1 0 -0.814079 1.299882 1.331184 13 6 0 -0.950394 -1.218570 0.254182 14 1 0 -1.824660 0.000230 -1.277270 15 1 0 -1.312271 -2.145053 -0.191357 16 1 0 -0.814417 -1.299693 1.331186 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5147504 4.0704164 2.4589597 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.18656 -10.18655 -10.18654 -10.18653 -10.16937 Alpha occ. eigenvalues -- -10.16937 -0.80653 -0.74814 -0.69940 -0.62958 Alpha occ. eigenvalues -- -0.55616 -0.54150 -0.46976 -0.44893 -0.43220 Alpha occ. eigenvalues -- -0.40021 -0.37179 -0.36422 -0.35741 -0.34739 Alpha occ. eigenvalues -- -0.33444 -0.26416 -0.19344 Alpha virt. eigenvalues -- -0.01124 0.06354 0.10946 0.11181 0.13039 Alpha virt. eigenvalues -- 0.14653 0.15207 0.15426 0.18924 0.19152 Alpha virt. eigenvalues -- 0.19792 0.19919 0.22327 0.30421 0.31677 Alpha virt. eigenvalues -- 0.35227 0.35280 0.50254 0.51132 0.51634 Alpha virt. eigenvalues -- 0.52405 0.57509 0.57627 0.60940 0.62549 Alpha virt. eigenvalues -- 0.63433 0.64912 0.66899 0.74324 0.74743 Alpha virt. eigenvalues -- 0.79547 0.80639 0.81041 0.83899 0.85959 Alpha virt. eigenvalues -- 0.86126 0.87831 0.90599 0.93790 0.94173 Alpha virt. eigenvalues -- 0.94242 0.96057 0.97651 1.04808 1.16512 Alpha virt. eigenvalues -- 1.17989 1.22249 1.24485 1.37511 1.39592 Alpha virt. eigenvalues -- 1.40552 1.52938 1.56345 1.58474 1.71491 Alpha virt. eigenvalues -- 1.73401 1.74574 1.80051 1.80934 1.89227 Alpha virt. eigenvalues -- 1.95338 2.01557 2.04024 2.08501 2.08578 Alpha virt. eigenvalues -- 2.09170 2.24237 2.24535 2.26417 2.27451 Alpha virt. eigenvalues -- 2.28712 2.29586 2.30972 2.47290 2.51665 Alpha virt. eigenvalues -- 2.58643 2.59396 2.76190 2.79152 2.81318 Alpha virt. eigenvalues -- 2.84713 4.14462 4.25299 4.26638 4.42179 Alpha virt. eigenvalues -- 4.42275 4.50728 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092033 0.552949 0.359557 0.375423 -0.047588 -0.053262 2 C 0.552949 4.831711 -0.028102 -0.033095 0.552721 0.377859 3 H 0.359557 -0.028102 0.577370 -0.041732 0.005477 -0.007271 4 H 0.375423 -0.033095 -0.041732 0.575604 -0.008055 0.005619 5 C -0.047588 0.552721 0.005477 -0.008055 5.092028 -0.053266 6 H -0.053262 0.377859 -0.007271 0.005619 -0.053266 0.616880 7 H 0.005477 -0.028100 -0.000204 -0.000122 0.359558 -0.007268 8 H -0.008053 -0.033092 -0.000122 0.004809 0.375415 0.005618 9 C 0.148643 -0.040050 -0.009356 -0.023410 -0.021639 -0.001117 10 C -0.040050 -0.055246 0.002172 -0.007673 -0.040071 -0.000544 11 H -0.009356 0.002172 -0.000787 -0.002087 0.000564 -0.000048 12 H -0.023411 -0.007673 -0.002087 0.002409 -0.000151 0.001518 13 C -0.021640 -0.040070 0.000564 -0.000151 0.148951 -0.001116 14 H -0.001117 -0.000544 -0.000048 0.001518 -0.001116 0.000026 15 H 0.000564 0.002174 -0.000002 -0.000044 -0.009388 -0.000048 16 H -0.000151 -0.007673 -0.000044 0.000066 -0.023436 0.001519 7 8 9 10 11 12 1 C 0.005477 -0.008053 0.148643 -0.040050 -0.009356 -0.023411 2 C -0.028100 -0.033092 -0.040050 -0.055246 0.002172 -0.007673 3 H -0.000204 -0.000122 -0.009356 0.002172 -0.000787 -0.002087 4 H -0.000122 0.004809 -0.023410 -0.007673 -0.002087 0.002409 5 C 0.359558 0.375415 -0.021639 -0.040071 0.000564 -0.000151 6 H -0.007268 0.005618 -0.001117 -0.000544 -0.000048 0.001518 7 H 0.577385 -0.041723 0.000564 0.002174 -0.000002 -0.000044 8 H -0.041723 0.575631 -0.000151 -0.007674 -0.000044 0.000066 9 C 0.000564 -0.000151 5.092028 0.552951 0.359558 0.375422 10 C 0.002174 -0.007674 0.552951 4.831715 -0.028102 -0.033096 11 H -0.000002 -0.000044 0.359558 -0.028102 0.577369 -0.041732 12 H -0.000044 0.000066 0.375422 -0.033096 -0.041732 0.575605 13 C -0.009386 -0.023439 -0.047588 0.552720 0.005477 -0.008055 14 H -0.000048 0.001519 -0.053262 0.377859 -0.007270 0.005619 15 H -0.000787 -0.002090 0.005477 -0.028101 -0.000204 -0.000122 16 H -0.002089 0.002412 -0.008053 -0.033092 -0.000122 0.004809 13 14 15 16 1 C -0.021640 -0.001117 0.000564 -0.000151 2 C -0.040070 -0.000544 0.002174 -0.007673 3 H 0.000564 -0.000048 -0.000002 -0.000044 4 H -0.000151 0.001518 -0.000044 0.000066 5 C 0.148951 -0.001116 -0.009388 -0.023436 6 H -0.001116 0.000026 -0.000048 0.001519 7 H -0.009386 -0.000048 -0.000787 -0.002089 8 H -0.023439 0.001519 -0.002090 0.002412 9 C -0.047588 -0.053262 0.005477 -0.008053 10 C 0.552720 0.377859 -0.028101 -0.033092 11 H 0.005477 -0.007270 -0.000204 -0.000122 12 H -0.008055 0.005619 -0.000122 0.004809 13 C 5.092032 -0.053267 0.359558 0.375415 14 H -0.053267 0.616881 -0.007268 0.005618 15 H 0.359558 -0.007268 0.577385 -0.041722 16 H 0.375415 0.005618 -0.041722 0.575626 Mulliken atomic charges: 1 1 C -0.330021 2 C -0.045942 3 H 0.144614 4 H 0.150921 5 C -0.330004 6 H 0.114900 7 H 0.144615 8 H 0.150916 9 C -0.330018 10 C -0.045943 11 H 0.144615 12 H 0.150921 13 C -0.330005 14 H 0.114899 15 H 0.144616 16 H 0.150917 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.034486 2 C 0.068957 5 C -0.034472 9 C -0.034483 10 C 0.068956 13 C -0.034473 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 571.1121 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0001 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.3869 YY= -35.5155 ZZ= -36.3867 XY= 0.0009 XZ= 1.6728 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2906 YY= 2.5809 ZZ= 1.7097 XY= 0.0009 XZ= 1.6728 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0003 YYY= 0.0022 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.0011 XXZ= 0.0002 XZZ= -0.0001 YZZ= 0.0002 YYZ= -0.0001 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -386.0206 YYYY= -319.8464 ZZZZ= -91.2810 XXXY= 0.0061 XXXZ= 10.2349 YYYX= 0.0011 YYYZ= -0.0011 ZZZX= 1.4129 ZZZY= -0.0003 XXYY= -111.4077 XXZZ= -73.1146 YYZZ= -70.6304 XXYZ= -0.0006 YYXZ= 3.3157 ZZXY= 0.0004 N-N= 2.306203379390D+02 E-N=-1.003376024287D+03 KE= 2.321954012959D+02 1|1|UNPC-CHWS-275|FOpt|RB3LYP|6-31G(d)|C6H10|XT810|31-Oct-2012|0||# op t rb3lyp/6-31g(d) scrf=check geom=connectivity||Chair TS Guess_631g||0 ,1|C,-0.952937316,-1.2183671547,-0.2466791199|C,-1.4293507858,0.000499 5245,0.2713978797|H,-1.3113779446,-2.1447784052,0.2017626155|H,-0.8252 156441,-1.2995410237,-1.324683244|C,-0.9517888306,1.2190184841,-0.2467 176977|H,-1.8145755023,0.0006920913,1.2916003412|H,-1.3097219964,2.145 6927756,0.2016015944|H,-0.8242132304,1.3000470792,-1.3247570717|C,0.95 20590571,-1.2190086061,0.2467445077|C,1.4293189049,-0.0005124949,-0.27 14190201|H,1.3098535395,-2.145704343,-0.2016246339|H,0.8242628131,-1.3 000162635,1.3247523899|C,0.9526183723,1.2183743829,0.2466304136|H,1.81 45121505,-0.0006589292,-1.2916335089|H,1.3111688857,2.1447666142,-0.20 17780779|H,0.825160527,1.2995582686,1.3246716321||Version=EM64W-G09Rev C.01|State=1-A|HF=-234.5569828|RMSD=4.854e-009|RMSF=2.509e-005|Dipole= -0.0000026,0.0000259,0.0000006|Quadrupole=-3.2092684,1.9188218,1.29044 66,0.0017463,-1.2083285,0.0003793|PG=C01 [X(C6H10)]||@ BULLDOZER: SOMEONE WHO SLEEPS THROUGH SPEECHES. Job cpu time: 0 days 0 hours 5 minutes 22.0 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Oct 31 10:40:46 2012.