Entering Link 1 = C:\G09W\l1.exe PID= 3228. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 14-Feb-2012 ****************************************** %mem=250MB %chk=H:\Computational\Module 3\Part 1\2 gauche.chk -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -3.7823 2.43851 -0.7856 H -3.74806 1.40378 -1.05591 H -4.61145 3.04211 -1.0907 C -2.77913 2.98717 -0.05816 H -2.81338 4.0219 0.21215 C -1.58578 2.11844 0.38096 H -1.09397 1.72463 -0.48387 H -0.89737 2.71537 0.94191 C -2.09108 0.95737 1.25743 H -2.77949 0.36045 0.69648 H -1.26193 0.35378 1.56253 C -2.79893 1.52417 2.50214 H -3.82782 1.29218 2.68231 C -2.12317 2.31577 3.37006 H -1.09416 2.55125 3.1952 H -2.62035 2.70664 4.23316 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! R8 R(6,9) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.54 estimate D2E/DX2 ! ! R12 R(12,13) 1.07 estimate D2E/DX2 ! ! R13 R(12,14) 1.3552 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.8865 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.2269 estimate D2E/DX2 ! ! A3 A(3,1,4) 119.8865 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.2269 estimate D2E/DX2 ! ! A5 A(1,4,6) 119.8865 estimate D2E/DX2 ! ! A6 A(5,4,6) 119.8865 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.4712 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.4712 estimate D2E/DX2 ! ! A9 A(4,6,9) 109.4712 estimate D2E/DX2 ! ! A10 A(7,6,8) 109.4713 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.4712 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.4712 estimate D2E/DX2 ! ! A15 A(6,9,12) 109.4712 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.4713 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A19 A(9,12,13) 119.8865 estimate D2E/DX2 ! ! A20 A(9,12,14) 120.2269 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.8865 estimate D2E/DX2 ! ! A22 A(12,14,15) 120.2269 estimate D2E/DX2 ! ! A23 A(12,14,16) 119.8865 estimate D2E/DX2 ! ! A24 A(15,14,16) 119.8865 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 180.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.0 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.0 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 180.0 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 60.0 estimate D2E/DX2 ! ! D6 D(1,4,6,8) -180.0 estimate D2E/DX2 ! ! D7 D(1,4,6,9) -60.0 estimate D2E/DX2 ! ! D8 D(5,4,6,7) -120.0 estimate D2E/DX2 ! ! D9 D(5,4,6,8) 0.0 estimate D2E/DX2 ! ! D10 D(5,4,6,9) 120.0 estimate D2E/DX2 ! ! D11 D(4,6,9,10) 60.0 estimate D2E/DX2 ! ! D12 D(4,6,9,11) -180.0 estimate D2E/DX2 ! ! D13 D(4,6,9,12) -60.0 estimate D2E/DX2 ! ! D14 D(7,6,9,10) -60.0 estimate D2E/DX2 ! ! D15 D(7,6,9,11) 60.0 estimate D2E/DX2 ! ! D16 D(7,6,9,12) -180.0 estimate D2E/DX2 ! ! D17 D(8,6,9,10) 180.0 estimate D2E/DX2 ! ! D18 D(8,6,9,11) -60.0 estimate D2E/DX2 ! ! D19 D(8,6,9,12) 60.0 estimate D2E/DX2 ! ! D20 D(6,9,12,13) 120.0 estimate D2E/DX2 ! ! D21 D(6,9,12,14) -60.0 estimate D2E/DX2 ! ! D22 D(10,9,12,13) 0.0 estimate D2E/DX2 ! ! D23 D(10,9,12,14) -180.0 estimate D2E/DX2 ! ! D24 D(11,9,12,13) -120.0 estimate D2E/DX2 ! ! D25 D(11,9,12,14) 60.0 estimate D2E/DX2 ! ! D26 D(9,12,14,15) 0.0 estimate D2E/DX2 ! ! D27 D(9,12,14,16) 180.0 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 180.0 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.782304 2.438506 -0.785605 2 1 0 -3.748059 1.403778 -1.055909 3 1 0 -4.611450 3.042105 -1.090705 4 6 0 -2.779134 2.987173 -0.058157 5 1 0 -2.813379 4.021901 0.212148 6 6 0 -1.585785 2.118441 0.380960 7 1 0 -1.093968 1.724629 -0.483869 8 1 0 -0.897374 2.715370 0.941911 9 6 0 -2.091080 0.957375 1.257431 10 1 0 -2.779491 0.360447 0.696479 11 1 0 -1.261934 0.353776 1.562530 12 6 0 -2.798928 1.524171 2.502137 13 1 0 -3.827819 1.292179 2.682312 14 6 0 -2.123173 2.315770 3.370062 15 1 0 -1.094158 2.551248 3.195200 16 1 0 -2.620353 2.706641 4.233156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.852234 0.000000 4 C 1.355200 2.107479 2.103938 0.000000 5 H 2.107479 3.055514 2.427032 1.070000 0.000000 6 C 2.507591 2.692725 3.489068 1.540000 2.271265 7 H 2.797823 2.733930 3.804822 2.148263 2.952672 8 H 3.373987 3.719942 4.246486 2.148263 2.431183 9 C 3.037759 2.880347 4.026426 2.514810 3.317477 10 H 2.742360 2.257771 3.706938 2.732977 3.693504 11 H 4.026425 3.760259 5.048368 3.444314 4.205432 12 C 3.551377 3.684432 4.300915 2.948876 3.388645 13 H 3.652750 3.740737 4.232254 3.388645 3.818663 14 C 4.476309 4.802208 5.159217 3.554398 3.655090 15 H 4.804753 5.141188 5.566082 3.689649 3.743947 16 H 5.158487 5.562678 5.693900 4.303403 4.235053 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 C 1.540000 2.148263 2.148263 0.000000 10 H 2.148263 2.468846 3.024610 1.070000 0.000000 11 H 2.148263 2.468846 2.468846 1.070000 1.747303 12 C 2.514810 3.444314 2.732978 1.540000 2.148263 13 H 3.317477 4.205432 3.693505 2.271265 2.431183 14 C 3.043428 4.032554 2.749214 2.511867 3.376698 15 H 2.889459 3.770789 2.267812 2.699859 3.726066 16 H 4.031840 5.054159 3.714973 3.492135 4.247122 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 H 2.952673 1.070000 0.000000 14 C 2.803270 1.355200 2.103938 0.000000 15 H 2.742744 2.107479 3.053066 1.070000 0.000000 16 H 3.809661 2.103938 2.421527 1.070000 1.852234 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.202644 -0.577790 -0.389104 2 1 0 -2.274684 0.126146 -1.191715 3 1 0 -2.818893 -1.452510 -0.390184 4 6 0 -1.333574 -0.365288 0.628800 5 1 0 -1.261533 -1.069224 1.431410 6 6 0 -0.446635 0.893655 0.630354 7 1 0 -1.065913 1.766234 0.631294 8 1 0 0.171032 0.893715 1.504075 9 6 0 0.442624 0.896649 -0.626949 10 1 0 -0.175043 0.896589 -1.500670 11 1 0 1.058874 1.771369 -0.625868 12 6 0 1.333921 -0.359212 -0.628302 13 1 0 1.264318 -1.061536 -1.432538 14 6 0 2.206116 -0.577900 0.385611 15 1 0 2.280199 0.120830 1.192573 16 1 0 2.822791 -1.452297 0.379163 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3147291 2.1848093 2.0965800 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.9105251982 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.677093548 A.U. after 11 cycles Convg = 0.5884D-08 -V/T = 2.0023 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17573 -11.17526 -11.16496 -11.16479 -11.15671 Alpha occ. eigenvalues -- -11.15665 -1.09759 -1.03278 -0.96356 -0.87148 Alpha occ. eigenvalues -- -0.76780 -0.73023 -0.66903 -0.63258 -0.60091 Alpha occ. eigenvalues -- -0.56125 -0.55940 -0.54782 -0.48777 -0.48294 Alpha occ. eigenvalues -- -0.46202 -0.34983 -0.34866 Alpha virt. eigenvalues -- 0.17536 0.18090 0.26999 0.28336 0.31816 Alpha virt. eigenvalues -- 0.32578 0.35078 0.35992 0.37143 0.38058 Alpha virt. eigenvalues -- 0.39961 0.40282 0.46124 0.50792 0.50818 Alpha virt. eigenvalues -- 0.55611 0.57875 0.84822 0.91129 0.93723 Alpha virt. eigenvalues -- 0.95246 0.96753 1.01161 1.02074 1.05532 Alpha virt. eigenvalues -- 1.07617 1.09309 1.10256 1.10803 1.18517 Alpha virt. eigenvalues -- 1.18884 1.19064 1.29876 1.32081 1.33421 Alpha virt. eigenvalues -- 1.33807 1.38683 1.40363 1.40894 1.45361 Alpha virt. eigenvalues -- 1.48515 1.50712 1.57110 1.63469 1.66940 Alpha virt. eigenvalues -- 1.72787 1.80291 1.93681 2.20685 2.25974 Alpha virt. eigenvalues -- 2.46816 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.239112 0.400193 0.394976 0.526120 -0.039386 -0.093124 2 H 0.400193 0.467252 -0.019165 -0.054465 0.001895 -0.001738 3 H 0.394976 -0.019165 0.461096 -0.048955 -0.001426 0.002395 4 C 0.526120 -0.054465 -0.048955 5.298764 0.402904 0.271607 5 H -0.039386 0.001895 -0.001426 0.402904 0.435939 -0.029970 6 C -0.093124 -0.001738 0.002395 0.271607 -0.029970 5.447086 7 H -0.000960 0.000600 -0.000029 -0.042730 0.001367 0.386202 8 H 0.003258 0.000046 -0.000047 -0.042275 -0.001925 0.386995 9 C -0.004807 0.000036 0.000056 -0.094494 0.001590 0.260388 10 H 0.002082 0.001675 -0.000019 -0.002969 0.000008 -0.041415 11 H 0.000032 -0.000016 0.000001 0.004464 -0.000024 -0.042851 12 C 0.001118 0.000046 -0.000023 -0.003069 0.000262 -0.094532 13 H 0.000082 -0.000013 0.000000 0.000261 -0.000001 0.001594 14 C -0.000013 0.000000 0.000000 0.001101 0.000081 -0.004612 15 H 0.000000 0.000000 0.000000 0.000043 -0.000013 0.000062 16 H 0.000000 0.000000 0.000000 -0.000022 0.000000 0.000054 7 8 9 10 11 12 1 C -0.000960 0.003258 -0.004807 0.002082 0.000032 0.001118 2 H 0.000600 0.000046 0.000036 0.001675 -0.000016 0.000046 3 H -0.000029 -0.000047 0.000056 -0.000019 0.000001 -0.000023 4 C -0.042730 -0.042275 -0.094494 -0.002969 0.004464 -0.003069 5 H 0.001367 -0.001925 0.001590 0.000008 -0.000024 0.000262 6 C 0.386202 0.386995 0.260388 -0.041415 -0.042851 -0.094532 7 H 0.488931 -0.022476 -0.042931 -0.001614 -0.000240 0.004467 8 H -0.022476 0.495303 -0.041378 0.003016 -0.001618 -0.002964 9 C -0.042931 -0.041378 5.446750 0.387000 0.386111 0.271272 10 H -0.001614 0.003016 0.387000 0.495206 -0.022487 -0.042256 11 H -0.000240 -0.001618 0.386111 -0.022487 0.488885 -0.042732 12 C 0.004467 -0.002964 0.271272 -0.042256 -0.042732 5.298153 13 H -0.000024 0.000009 -0.030011 -0.001927 0.001370 0.402949 14 C 0.000029 0.002080 -0.091815 0.003214 -0.000931 0.526316 15 H -0.000016 0.001652 -0.001666 0.000043 0.000596 -0.054432 16 H 0.000001 -0.000019 0.002364 -0.000047 -0.000029 -0.048986 13 14 15 16 1 C 0.000082 -0.000013 0.000000 0.000000 2 H -0.000013 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000261 0.001101 0.000043 -0.000022 5 H -0.000001 0.000081 -0.000013 0.000000 6 C 0.001594 -0.004612 0.000062 0.000054 7 H -0.000024 0.000029 -0.000016 0.000001 8 H 0.000009 0.002080 0.001652 -0.000019 9 C -0.030011 -0.091815 -0.001666 0.002364 10 H -0.001927 0.003214 0.000043 -0.000047 11 H 0.001370 -0.000931 0.000596 -0.000029 12 C 0.402949 0.526316 -0.054432 -0.048986 13 H 0.436883 -0.040033 0.001923 -0.001445 14 C -0.040033 5.238689 0.399944 0.395099 15 H 0.001923 0.399944 0.467558 -0.019162 16 H -0.001445 0.395099 -0.019162 0.460940 Mulliken atomic charges: 1 1 C -0.428684 2 H 0.203654 3 H 0.211141 4 C -0.216285 5 H 0.228699 6 C -0.448143 7 H 0.229422 8 H 0.220342 9 C -0.448466 10 H 0.220489 11 H 0.229471 12 C -0.215590 13 H 0.228383 14 C -0.429151 15 H 0.203467 16 H 0.211252 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.013889 4 C 0.012414 6 C 0.001621 9 C 0.001494 12 C 0.012793 14 C -0.014432 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 684.0754 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0024 Y= 0.2292 Z= 0.0008 Tot= 0.2292 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.3202 YY= -37.9063 ZZ= -37.6372 XY= -0.0138 XZ= 1.9273 YZ= -0.0048 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.3656 YY= 1.0482 ZZ= 1.3174 XY= -0.0138 XZ= 1.9273 YZ= -0.0048 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0384 YYY= 0.2735 ZZZ= 0.0163 XYY= -0.0114 XXY= -5.9135 XXZ= -0.0194 XZZ= -0.0065 YZZ= -0.7219 YYZ= 0.0010 XYZ= 2.4849 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -648.2274 YYYY= -175.7846 ZZZZ= -147.0601 XXXY= -0.1937 XXXZ= 22.7208 YYYX= 0.0090 YYYZ= -0.0091 ZZZX= 3.7335 ZZZY= -0.0312 XXYY= -117.5785 XXZZ= -127.6419 YYZZ= -54.3266 XXYZ= 0.0711 YYXZ= -1.8032 ZZXY= 0.0002 N-N= 2.219105251982D+02 E-N=-9.819897568460D+02 KE= 2.311340503779D+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 0.036644711 0.030034583 0.027539169 2 1 -0.004159386 -0.001063402 -0.003755692 3 1 -0.003803931 -0.003214694 -0.002724940 4 6 -0.026732262 -0.034069043 -0.029559523 5 1 0.001579851 0.001285775 0.001773560 6 6 -0.020827850 0.009231026 -0.000254643 7 1 0.006905451 -0.001764889 -0.008371559 8 1 0.007461253 0.003072082 0.002281313 9 6 -0.010521715 0.014969516 0.014047777 10 1 -0.002696983 -0.006645432 -0.004170341 11 1 0.006596870 -0.008401091 0.002672170 12 6 0.038736403 0.024148008 0.024637829 13 1 -0.001881189 -0.001434791 -0.002043335 14 6 -0.032974976 -0.032153891 -0.029489767 15 1 0.002189499 0.002642464 0.004620940 16 1 0.003484254 0.003363780 0.002797042 ------------------------------------------------------------------- Cartesian Forces: Max 0.038736403 RMS 0.016465009 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.043022458 RMS 0.009081171 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01215 0.01219 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-1.60523166D-02 EMin= 2.36824072D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.11460365 RMS(Int)= 0.00254953 Iteration 2 RMS(Cart)= 0.00587515 RMS(Int)= 0.00022764 Iteration 3 RMS(Cart)= 0.00001297 RMS(Int)= 0.00022745 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00022745 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00184 0.00000 0.00475 0.00475 2.02676 R2 2.02201 0.00191 0.00000 0.00492 0.00492 2.02693 R3 2.56096 -0.04296 0.00000 -0.07736 -0.07736 2.48360 R4 2.02201 0.00164 0.00000 0.00423 0.00423 2.02623 R5 2.91018 -0.00478 0.00000 -0.01587 -0.01587 2.89431 R6 2.02201 0.01059 0.00000 0.02727 0.02727 2.04928 R7 2.02201 0.00771 0.00000 0.01985 0.01985 2.04186 R8 2.91018 0.00913 0.00000 0.03029 0.03029 2.94047 R9 2.02201 0.00763 0.00000 0.01964 0.01964 2.04165 R10 2.02201 0.01061 0.00000 0.02733 0.02733 2.04934 R11 2.91018 -0.00523 0.00000 -0.01737 -0.01737 2.89281 R12 2.02201 0.00178 0.00000 0.00457 0.00457 2.02658 R13 2.56096 -0.04302 0.00000 -0.07747 -0.07747 2.48349 R14 2.02201 0.00193 0.00000 0.00497 0.00497 2.02698 R15 2.02201 0.00187 0.00000 0.00480 0.00480 2.02681 A1 2.09241 -0.00718 0.00000 -0.04080 -0.04082 2.05159 A2 2.09836 0.00357 0.00000 0.02030 0.02028 2.11864 A3 2.09241 0.00361 0.00000 0.02050 0.02048 2.11289 A4 2.09836 -0.00616 0.00000 -0.02303 -0.02312 2.07524 A5 2.09241 0.01657 0.00000 0.07020 0.07011 2.16253 A6 2.09241 -0.01041 0.00000 -0.04717 -0.04725 2.04516 A7 1.91063 -0.00473 0.00000 -0.01718 -0.01803 1.89260 A8 1.91063 -0.00200 0.00000 -0.00086 -0.00085 1.90978 A9 1.91063 0.01208 0.00000 0.06019 0.05978 1.97042 A10 1.91063 -0.00023 0.00000 -0.03058 -0.03079 1.87984 A11 1.91063 -0.00063 0.00000 0.00944 0.00917 1.91980 A12 1.91063 -0.00449 0.00000 -0.02102 -0.02126 1.88937 A13 1.91063 -0.00432 0.00000 -0.01971 -0.01996 1.89067 A14 1.91063 -0.00065 0.00000 0.00905 0.00880 1.91943 A15 1.91063 0.01190 0.00000 0.05932 0.05893 1.96956 A16 1.91063 -0.00025 0.00000 -0.03035 -0.03056 1.88007 A17 1.91063 -0.00202 0.00000 -0.00116 -0.00119 1.90944 A18 1.91063 -0.00466 0.00000 -0.01715 -0.01796 1.89267 A19 2.09241 -0.01014 0.00000 -0.04667 -0.04674 2.04567 A20 2.09836 0.01515 0.00000 0.06419 0.06411 2.16247 A21 2.09241 -0.00501 0.00000 -0.01752 -0.01761 2.07481 A22 2.09836 0.00366 0.00000 0.02081 0.02079 2.11914 A23 2.09241 0.00349 0.00000 0.01982 0.01980 2.11222 A24 2.09241 -0.00715 0.00000 -0.04063 -0.04065 2.05176 D1 3.14159 -0.00115 0.00000 -0.03102 -0.03112 3.11048 D2 0.00000 -0.00044 0.00000 -0.00607 -0.00597 -0.00597 D3 0.00000 -0.00061 0.00000 -0.01854 -0.01863 -0.01863 D4 3.14159 0.00009 0.00000 0.00642 0.00651 -3.13508 D5 1.04720 0.00117 0.00000 -0.04828 -0.04839 0.99881 D6 -3.14159 -0.00324 0.00000 -0.09678 -0.09680 3.04479 D7 -1.04720 -0.00256 0.00000 -0.08619 -0.08587 -1.13307 D8 -2.09440 0.00187 0.00000 -0.02342 -0.02365 -2.11804 D9 0.00000 -0.00253 0.00000 -0.07191 -0.07206 -0.07206 D10 2.09440 -0.00186 0.00000 -0.06132 -0.06113 2.03326 D11 1.04720 0.00116 0.00000 0.00270 0.00294 1.05013 D12 -3.14159 -0.00219 0.00000 -0.04101 -0.04091 3.10069 D13 -1.04720 -0.00101 0.00000 -0.02013 -0.01953 -1.06672 D14 -1.04720 -0.00006 0.00000 -0.01890 -0.01920 -1.06640 D15 1.04720 -0.00341 0.00000 -0.06261 -0.06305 0.98415 D16 -3.14159 -0.00222 0.00000 -0.04174 -0.04167 3.09993 D17 3.14159 0.00336 0.00000 0.02563 0.02547 -3.11612 D18 -1.04720 0.00001 0.00000 -0.01807 -0.01838 -1.06557 D19 1.04720 0.00120 0.00000 0.00280 0.00301 1.05020 D20 2.09440 -0.00178 0.00000 -0.05920 -0.05904 2.03536 D21 -1.04720 -0.00245 0.00000 -0.08308 -0.08276 -1.12996 D22 0.00000 -0.00254 0.00000 -0.07068 -0.07082 -0.07082 D23 -3.14159 -0.00321 0.00000 -0.09455 -0.09455 3.04705 D24 -2.09440 0.00186 0.00000 -0.02229 -0.02254 -2.11693 D25 1.04720 0.00119 0.00000 -0.04617 -0.04626 1.00094 D26 0.00000 -0.00044 0.00000 -0.00607 -0.00596 -0.00596 D27 3.14159 0.00007 0.00000 0.00583 0.00594 -3.13565 D28 3.14159 -0.00111 0.00000 -0.02994 -0.03005 3.11154 D29 0.00000 -0.00060 0.00000 -0.01804 -0.01815 -0.01815 Item Value Threshold Converged? Maximum Force 0.043022 0.000450 NO RMS Force 0.009081 0.000300 NO Maximum Displacement 0.321213 0.001800 NO RMS Displacement 0.111811 0.001200 NO Predicted change in Energy=-8.937889D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.796181 2.488097 -0.900921 2 1 0 -3.817197 1.462283 -1.213249 3 1 0 -4.597303 3.122426 -1.226971 4 6 0 -2.819197 2.957463 -0.157629 5 1 0 -2.823018 3.996348 0.107687 6 6 0 -1.640630 2.113471 0.336804 7 1 0 -1.142516 1.682077 -0.524457 8 1 0 -0.929597 2.750688 0.842651 9 6 0 -2.072590 0.988024 1.320679 10 1 0 -2.763888 0.335184 0.807688 11 1 0 -1.210579 0.395916 1.607736 12 6 0 -2.732511 1.530143 2.591105 13 1 0 -3.757588 1.265612 2.762352 14 6 0 -2.110544 2.269649 3.481848 15 1 0 -1.077908 2.535341 3.365179 16 1 0 -2.617140 2.620788 4.359578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072513 0.000000 3 H 1.072604 1.834346 0.000000 4 C 1.314262 2.084682 2.081434 0.000000 5 H 2.058921 3.025682 2.386030 1.072236 0.000000 6 C 2.513704 2.750302 3.493609 1.531603 2.235120 7 H 2.798808 2.770679 3.808371 2.138324 2.929086 8 H 3.365457 3.771598 4.227717 2.148000 2.382621 9 C 3.186924 3.112775 4.173771 2.573228 3.329339 10 H 2.935985 2.542440 3.907680 2.794860 3.727951 11 H 4.166043 3.986171 5.190310 3.502240 4.220570 12 C 3.774032 3.956547 4.537678 3.098435 3.501104 13 H 3.862062 3.980909 4.479685 3.502746 3.921427 14 C 4.700825 5.060479 5.392975 3.771084 3.856692 15 H 5.058739 5.442165 5.815380 3.952271 3.973814 16 H 5.392642 5.817102 5.948295 4.534241 4.473603 6 7 8 9 10 6 C 0.000000 7 H 1.084430 0.000000 8 H 1.080506 1.748213 0.000000 9 C 1.556030 2.179741 2.154513 0.000000 10 H 2.155400 2.493507 3.033234 1.080395 0.000000 11 H 2.179497 2.491002 2.491838 1.084461 1.748295 12 C 2.571838 3.501128 2.792369 1.530807 2.146972 13 H 3.329213 4.220800 3.726692 2.234881 2.381983 14 C 3.183789 4.163268 2.931108 2.512898 3.364542 15 H 3.108968 3.982650 2.536044 2.750193 3.771469 16 H 4.170570 5.187436 3.903005 3.492472 4.226280 11 12 13 14 15 11 H 0.000000 12 C 2.137700 0.000000 13 H 2.928610 1.072420 0.000000 14 C 2.798768 1.314205 2.058766 0.000000 15 H 2.771885 2.085024 3.025937 1.072633 0.000000 16 H 3.808031 2.080941 2.385007 1.072543 1.834493 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.321104 -0.575255 -0.378377 2 1 0 -2.440450 0.096798 -1.205652 3 1 0 -2.956105 -1.439064 -0.345388 4 6 0 -1.439932 -0.344865 0.569115 5 1 0 -1.374062 -1.028123 1.392832 6 6 0 -0.507602 0.870067 0.591655 7 1 0 -1.114172 1.768486 0.561581 8 1 0 0.047952 0.879494 1.518350 9 6 0 0.509176 0.874850 -0.586211 10 1 0 -0.045113 0.891551 -1.513432 11 1 0 1.115967 1.772855 -0.548170 12 6 0 1.440586 -0.339915 -0.572327 13 1 0 1.376609 -1.016364 -1.402031 14 6 0 2.318872 -0.579361 0.375520 15 1 0 2.436361 0.084678 1.209660 16 1 0 2.953033 -1.443436 0.336001 --------------------------------------------------------------------- Rotational constants (GHZ): 6.7243679 1.9976904 1.9114151 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.5619791389 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.685036300 A.U. after 11 cycles Convg = 0.5494D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001187260 0.001198025 -0.000316852 2 1 -0.002605479 -0.001457134 -0.001338423 3 1 -0.001292818 -0.001668589 -0.001245921 4 6 0.005026122 -0.004151035 0.002459137 5 1 0.000760612 0.001046845 0.003221328 6 6 -0.005421153 0.003519454 0.001346545 7 1 0.001123944 -0.002398824 0.001271266 8 1 0.001435834 0.001356185 -0.000578604 9 6 -0.004426107 0.003909298 0.002637024 10 1 -0.000671919 -0.001938732 0.000090007 11 1 0.001591359 0.000307563 -0.002460155 12 6 0.002872996 -0.001866407 -0.005605857 13 1 -0.002212820 0.000113478 -0.002568994 14 6 -0.000685108 -0.001476520 0.000209770 15 1 0.001428227 0.002210882 0.001802835 16 1 0.001889052 0.001295513 0.001076897 ------------------------------------------------------------------- Cartesian Forces: Max 0.005605857 RMS 0.002351334 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006036780 RMS 0.001995782 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -7.94D-03 DEPred=-8.94D-03 R= 8.89D-01 SS= 1.41D+00 RLast= 3.36D-01 DXNew= 5.0454D-01 1.0087D+00 Trust test= 8.89D-01 RLast= 3.36D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00246 0.01234 0.01250 Eigenvalues --- 0.02681 0.02681 0.02682 0.02699 0.03934 Eigenvalues --- 0.03942 0.05299 0.05384 0.09243 0.09299 Eigenvalues --- 0.12786 0.12969 0.14725 0.15997 0.16000 Eigenvalues --- 0.16000 0.16000 0.16015 0.21288 0.21987 Eigenvalues --- 0.22001 0.23395 0.28009 0.28519 0.29383 Eigenvalues --- 0.36589 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37448 Eigenvalues --- 0.53929 0.58593 RFO step: Lambda=-2.32938851D-03 EMin= 2.36819846D-03 Quartic linear search produced a step of -0.00412. Iteration 1 RMS(Cart)= 0.10694260 RMS(Int)= 0.00455713 Iteration 2 RMS(Cart)= 0.00589416 RMS(Int)= 0.00008959 Iteration 3 RMS(Cart)= 0.00001344 RMS(Int)= 0.00008869 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008869 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02676 0.00183 -0.00002 0.00501 0.00499 2.03174 R2 2.02693 0.00036 -0.00002 0.00115 0.00113 2.02806 R3 2.48360 0.00434 0.00032 0.00451 0.00483 2.48842 R4 2.02623 0.00181 -0.00002 0.00492 0.00490 2.03113 R5 2.89431 -0.00604 0.00007 -0.02128 -0.02121 2.87310 R6 2.04928 0.00046 -0.00011 0.00239 0.00228 2.05156 R7 2.04186 0.00147 -0.00008 0.00472 0.00464 2.04650 R8 2.94047 -0.00484 -0.00012 -0.01516 -0.01529 2.92518 R9 2.04165 0.00156 -0.00008 0.00493 0.00485 2.04650 R10 2.04934 0.00045 -0.00011 0.00236 0.00224 2.05158 R11 2.89281 -0.00554 0.00007 -0.01965 -0.01958 2.87323 R12 2.02658 0.00168 -0.00002 0.00459 0.00457 2.03115 R13 2.48349 0.00448 0.00032 0.00475 0.00507 2.48856 R14 2.02698 0.00173 -0.00002 0.00473 0.00471 2.03170 R15 2.02681 0.00041 -0.00002 0.00129 0.00127 2.02808 A1 2.05159 -0.00342 0.00017 -0.02243 -0.02231 2.02928 A2 2.11864 0.00194 -0.00008 0.01266 0.01253 2.13117 A3 2.11289 0.00149 -0.00008 0.00996 0.00983 2.12272 A4 2.07524 0.00175 0.00010 0.01053 0.01046 2.08569 A5 2.16253 0.00080 -0.00029 0.00676 0.00631 2.16883 A6 2.04516 -0.00254 0.00019 -0.01657 -0.01654 2.02862 A7 1.89260 0.00299 0.00007 0.01830 0.01826 1.91087 A8 1.90978 0.00053 0.00000 0.00364 0.00365 1.91343 A9 1.97042 -0.00357 -0.00025 -0.01316 -0.01340 1.95702 A10 1.87984 -0.00071 0.00013 -0.00400 -0.00390 1.87594 A11 1.91980 -0.00113 -0.00004 -0.01446 -0.01443 1.90537 A12 1.88937 0.00197 0.00009 0.00991 0.01004 1.89941 A13 1.89067 0.00178 0.00008 0.00839 0.00851 1.89919 A14 1.91943 -0.00115 -0.00004 -0.01438 -0.01436 1.90507 A15 1.96956 -0.00336 -0.00024 -0.01210 -0.01233 1.95723 A16 1.88007 -0.00068 0.00013 -0.00436 -0.00428 1.87579 A17 1.90944 0.00057 0.00000 0.00417 0.00417 1.91361 A18 1.89267 0.00292 0.00007 0.01847 0.01845 1.91112 A19 2.04567 -0.00264 0.00019 -0.01705 -0.01701 2.02867 A20 2.16247 0.00092 -0.00026 0.00702 0.00661 2.16908 A21 2.07481 0.00173 0.00007 0.01067 0.01060 2.08541 A22 2.11914 0.00186 -0.00009 0.01223 0.01210 2.13125 A23 2.11222 0.00160 -0.00008 0.01059 0.01047 2.12269 A24 2.05176 -0.00346 0.00017 -0.02265 -0.02252 2.02924 D1 3.11048 0.00077 0.00013 0.03386 0.03414 -3.13857 D2 -0.00597 0.00027 0.00002 -0.00076 -0.00088 -0.00685 D3 -0.01863 0.00022 0.00008 0.01572 0.01594 -0.00269 D4 -3.13508 -0.00029 -0.00003 -0.01890 -0.01908 3.12903 D5 0.99881 -0.00129 0.00020 -0.12634 -0.12632 0.87249 D6 3.04479 -0.00014 0.00040 -0.11871 -0.11838 2.92642 D7 -1.13307 0.00038 0.00035 -0.11226 -0.11196 -1.24503 D8 -2.11804 -0.00184 0.00010 -0.16076 -0.16064 -2.27869 D9 -0.07206 -0.00070 0.00030 -0.15313 -0.15270 -0.22476 D10 2.03326 -0.00017 0.00025 -0.14668 -0.14628 1.88698 D11 1.05013 0.00015 -0.00001 -0.03951 -0.03948 1.01066 D12 3.10069 -0.00028 0.00017 -0.04797 -0.04779 3.05289 D13 -1.06672 0.00036 0.00008 -0.04281 -0.04264 -1.10936 D14 -1.06640 -0.00043 0.00008 -0.04365 -0.04362 -1.11002 D15 0.98415 -0.00086 0.00026 -0.05211 -0.05193 0.93222 D16 3.09993 -0.00023 0.00017 -0.04694 -0.04678 3.05315 D17 -3.11612 -0.00010 -0.00010 -0.03649 -0.03660 3.13046 D18 -1.06557 -0.00053 0.00008 -0.04495 -0.04491 -1.11049 D19 1.05020 0.00010 -0.00001 -0.03979 -0.03976 1.01044 D20 2.03536 -0.00021 0.00024 -0.14681 -0.14642 1.88893 D21 -1.12996 0.00031 0.00034 -0.11456 -0.11428 -1.24424 D22 -0.07082 -0.00065 0.00029 -0.15239 -0.15197 -0.22279 D23 3.04705 -0.00013 0.00039 -0.12015 -0.11982 2.92723 D24 -2.11693 -0.00181 0.00009 -0.15997 -0.15986 -2.27679 D25 1.00094 -0.00129 0.00019 -0.12773 -0.12771 0.87322 D26 -0.00596 0.00025 0.00002 -0.00071 -0.00083 -0.00679 D27 -3.13565 -0.00027 -0.00002 -0.01751 -0.01767 3.12987 D28 3.11154 0.00072 0.00012 0.03168 0.03195 -3.13970 D29 -0.01815 0.00021 0.00007 0.01489 0.01510 -0.00305 Item Value Threshold Converged? Maximum Force 0.006037 0.000450 NO RMS Force 0.001996 0.000300 NO Maximum Displacement 0.343740 0.001800 NO RMS Displacement 0.105886 0.001200 NO Predicted change in Energy=-1.462038D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.774187 2.461956 -0.993486 2 1 0 -3.725611 1.463961 -1.390471 3 1 0 -4.606580 3.059834 -1.311961 4 6 0 -2.869164 2.927658 -0.157985 5 1 0 -2.960230 3.931434 0.215374 6 6 0 -1.676640 2.129450 0.344312 7 1 0 -1.161421 1.679083 -0.498498 8 1 0 -0.976464 2.792578 0.837079 9 6 0 -2.095318 1.017992 1.337030 10 1 0 -2.804113 0.361501 0.847705 11 1 0 -1.224103 0.423457 1.594219 12 6 0 -2.714785 1.585237 2.604409 13 1 0 -3.774694 1.447511 2.717984 14 6 0 -2.040722 2.225400 3.537161 15 1 0 -0.980424 2.388451 3.465887 16 1 0 -2.523933 2.618007 4.411322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075152 0.000000 3 H 1.073202 1.824577 0.000000 4 C 1.316817 2.096409 2.089915 0.000000 5 H 2.069597 3.041869 2.408921 1.074828 0.000000 6 C 2.509974 2.765977 3.491905 1.520379 2.216163 7 H 2.772083 2.723410 3.799646 2.142725 2.969580 8 H 3.359692 3.779551 4.227001 2.142594 2.370409 9 C 3.214800 3.208738 4.182429 2.545728 3.239495 10 H 2.956847 2.659701 3.897955 2.756956 3.628862 11 H 4.165888 4.030950 5.180494 3.470946 4.149850 12 C 3.851729 4.122564 4.592524 3.075182 3.357435 13 H 3.847610 4.108781 4.419511 3.358871 3.618879 14 C 4.856709 5.263098 5.549225 3.851440 3.845819 15 H 5.262748 5.654639 6.035527 4.121957 4.106856 16 H 5.549724 6.036278 6.106439 4.592781 4.418306 6 7 8 9 10 6 C 0.000000 7 H 1.085637 0.000000 8 H 1.082961 1.748669 0.000000 9 C 1.547941 2.162953 2.156604 0.000000 10 H 2.156443 2.499345 3.041472 1.082963 0.000000 11 H 2.162745 2.441309 2.499464 1.085649 1.748586 12 C 2.545968 3.471278 2.757333 1.520446 2.142783 13 H 3.240554 4.150731 3.630027 2.216263 2.370524 14 C 3.214973 4.166314 2.957158 2.510258 3.360068 15 H 3.208742 4.031415 2.659693 2.766438 3.780111 16 H 4.182962 5.181153 3.898763 3.492139 4.227256 11 12 13 14 15 11 H 0.000000 12 C 2.142976 0.000000 13 H 2.969351 1.074837 0.000000 14 C 2.772885 1.316889 2.069498 0.000000 15 H 2.724650 2.096498 3.041820 1.075127 0.000000 16 H 3.800221 2.089970 2.408705 1.073215 1.824545 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.405503 -0.516542 0.332424 2 1 0 2.607707 0.216340 1.092654 3 1 0 3.034917 -1.385794 0.331246 4 6 0 1.436977 -0.364204 -0.546641 5 1 0 1.269909 -1.124990 -1.287282 6 6 0 0.501022 0.833144 -0.590217 7 1 0 1.083271 1.749056 -0.563798 8 1 0 -0.054214 0.827285 -1.519993 9 6 0 -0.500732 0.833442 0.589871 10 1 0 0.054711 0.827893 1.519528 11 1 0 -1.082393 1.749732 0.563096 12 6 0 -1.437208 -0.363605 0.546887 13 1 0 -1.271582 -1.123307 1.288976 14 6 0 -2.405481 -0.516614 -0.332449 15 1 0 -2.607206 0.215428 -1.093579 16 1 0 -3.035603 -1.385367 -0.330102 --------------------------------------------------------------------- Rotational constants (GHZ): 7.2507538 1.9303286 1.8531226 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.3986560225 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.686793884 A.U. after 12 cycles Convg = 0.9402D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000662306 0.000677702 0.000584697 2 1 0.000402775 0.000146126 -0.000615755 3 1 -0.000229315 -0.000208023 -0.000197312 4 6 0.000364541 -0.000296977 0.000649100 5 1 -0.000725711 -0.000230156 0.000464340 6 6 -0.001018835 0.000887720 -0.003165160 7 1 -0.000341335 -0.000523623 0.000240886 8 1 0.000015434 -0.000327688 -0.000150131 9 6 0.000680071 -0.000569289 0.003286847 10 1 0.000335643 0.000056134 0.000022942 11 1 0.000268214 0.000563815 -0.000167105 12 6 0.000043286 -0.000021781 -0.000708736 13 1 -0.000137426 0.000903823 -0.000145140 14 6 -0.000798723 -0.000673666 -0.000595736 15 1 0.000241474 -0.000592711 0.000324141 16 1 0.000237601 0.000208593 0.000172124 ------------------------------------------------------------------- Cartesian Forces: Max 0.003286847 RMS 0.000808479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001258518 RMS 0.000505021 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -1.76D-03 DEPred=-1.46D-03 R= 1.20D+00 SS= 1.41D+00 RLast= 5.03D-01 DXNew= 8.4853D-01 1.5086D+00 Trust test= 1.20D+00 RLast= 5.03D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00097 0.00237 0.00260 0.01250 0.01300 Eigenvalues --- 0.02681 0.02681 0.02681 0.02868 0.04001 Eigenvalues --- 0.04100 0.05332 0.05460 0.09089 0.09113 Eigenvalues --- 0.12713 0.13377 0.15561 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16932 0.21822 0.21964 Eigenvalues --- 0.22003 0.23288 0.27641 0.28519 0.31830 Eigenvalues --- 0.36822 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37239 0.37569 Eigenvalues --- 0.53930 0.63348 RFO step: Lambda=-2.45605195D-03 EMin= 9.66764415D-04 Quartic linear search produced a step of 0.97679. Iteration 1 RMS(Cart)= 0.14467951 RMS(Int)= 0.04944009 Iteration 2 RMS(Cart)= 0.07624224 RMS(Int)= 0.00261026 Iteration 3 RMS(Cart)= 0.00388491 RMS(Int)= 0.00015162 Iteration 4 RMS(Cart)= 0.00000504 RMS(Int)= 0.00015159 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015159 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03174 0.00011 0.00487 -0.00024 0.00463 2.03638 R2 2.02806 0.00012 0.00110 0.00007 0.00117 2.02923 R3 2.48842 -0.00065 0.00472 0.00268 0.00740 2.49582 R4 2.03113 0.00001 0.00479 -0.00058 0.00421 2.03534 R5 2.87310 -0.00062 -0.02072 -0.00048 -0.02120 2.85190 R6 2.05156 -0.00013 0.00223 -0.00231 -0.00008 2.05148 R7 2.04650 -0.00026 0.00453 -0.00249 0.00204 2.04854 R8 2.92518 0.00126 -0.01493 0.00531 -0.00962 2.91556 R9 2.04650 -0.00026 0.00474 -0.00252 0.00222 2.04873 R10 2.05158 -0.00013 0.00219 -0.00231 -0.00012 2.05146 R11 2.87323 -0.00069 -0.01913 -0.00086 -0.01998 2.85324 R12 2.03115 0.00000 0.00446 -0.00059 0.00387 2.03502 R13 2.48856 -0.00075 0.00495 0.00242 0.00737 2.49593 R14 2.03170 0.00013 0.00460 -0.00017 0.00443 2.03613 R15 2.02808 0.00011 0.00124 0.00002 0.00126 2.02935 A1 2.02928 -0.00023 -0.02179 0.00222 -0.01963 2.00965 A2 2.13117 -0.00023 0.01224 -0.00407 0.00810 2.13927 A3 2.12272 0.00046 0.00960 0.00199 0.01153 2.13426 A4 2.08569 -0.00010 0.01021 -0.00067 0.00927 2.09496 A5 2.16883 -0.00046 0.00616 -0.00763 -0.00174 2.16710 A6 2.02862 0.00056 -0.01616 0.00835 -0.00808 2.02054 A7 1.91087 0.00030 0.01784 0.00774 0.02541 1.93628 A8 1.91343 0.00030 0.00357 -0.00212 0.00130 1.91473 A9 1.95702 -0.00044 -0.01309 -0.00611 -0.01918 1.93784 A10 1.87594 0.00007 -0.00381 0.00510 0.00115 1.87708 A11 1.90537 0.00035 -0.01409 0.00714 -0.00676 1.89861 A12 1.89941 -0.00056 0.00981 -0.01133 -0.00154 1.89787 A13 1.89919 -0.00053 0.00831 -0.01095 -0.00266 1.89653 A14 1.90507 0.00039 -0.01402 0.00766 -0.00618 1.89890 A15 1.95723 -0.00047 -0.01204 -0.00638 -0.01841 1.93883 A16 1.87579 0.00007 -0.00418 0.00534 0.00101 1.87680 A17 1.91361 0.00029 0.00407 -0.00248 0.00143 1.91504 A18 1.91112 0.00028 0.01802 0.00725 0.02513 1.93625 A19 2.02867 0.00056 -0.01661 0.00831 -0.00855 2.02012 A20 2.16908 -0.00051 0.00646 -0.00761 -0.00141 2.16767 A21 2.08541 -0.00005 0.01035 -0.00067 0.00942 2.09482 A22 2.13125 -0.00023 0.01182 -0.00413 0.00764 2.13889 A23 2.12269 0.00046 0.01023 0.00194 0.01211 2.13480 A24 2.02924 -0.00023 -0.02200 0.00229 -0.01976 2.00948 D1 -3.13857 -0.00066 0.03334 -0.03361 -0.00005 -3.13863 D2 -0.00685 -0.00062 -0.00086 -0.02748 -0.02856 -0.03542 D3 -0.00269 -0.00006 0.01557 -0.00416 0.01163 0.00894 D4 3.12903 -0.00001 -0.01863 0.00197 -0.01688 3.11215 D5 0.87249 -0.00081 -0.12339 -0.18238 -0.30611 0.56637 D6 2.92642 -0.00038 -0.11563 -0.17289 -0.28860 2.63782 D7 -1.24503 -0.00117 -0.10936 -0.19272 -0.30211 -1.54714 D8 -2.27869 -0.00078 -0.15691 -0.17647 -0.33343 -2.61212 D9 -0.22476 -0.00034 -0.14916 -0.16698 -0.31591 -0.54067 D10 1.88698 -0.00114 -0.14289 -0.18682 -0.32943 1.55755 D11 1.01066 0.00016 -0.03856 0.02910 -0.00939 1.00127 D12 3.05289 0.00015 -0.04669 0.03360 -0.01310 3.03979 D13 -1.10936 0.00047 -0.04165 0.04387 0.00230 -1.10706 D14 -1.11002 -0.00018 -0.04261 0.01841 -0.02424 -1.13426 D15 0.93222 -0.00018 -0.05073 0.02292 -0.02795 0.90427 D16 3.05315 0.00013 -0.04569 0.03318 -0.01255 3.04059 D17 3.13046 -0.00014 -0.03575 0.01470 -0.02099 3.10947 D18 -1.11049 -0.00014 -0.04387 0.01921 -0.02470 -1.13518 D19 1.01044 0.00017 -0.03884 0.02947 -0.00930 1.00114 D20 1.88893 -0.00115 -0.14302 -0.18736 -0.33012 1.55881 D21 -1.24424 -0.00116 -0.11162 -0.19027 -0.30194 -1.54617 D22 -0.22279 -0.00036 -0.14844 -0.16757 -0.31578 -0.53857 D23 2.92723 -0.00037 -0.11704 -0.17048 -0.28760 2.63963 D24 -2.27679 -0.00077 -0.15615 -0.17687 -0.33305 -2.60984 D25 0.87322 -0.00078 -0.12475 -0.17978 -0.30486 0.56836 D26 -0.00679 -0.00060 -0.00081 -0.02749 -0.02852 -0.03530 D27 3.12987 -0.00005 -0.01726 -0.00035 -0.01783 3.11204 D28 -3.13970 -0.00061 0.03120 -0.03053 0.00089 -3.13881 D29 -0.00305 -0.00006 0.01475 -0.00339 0.01158 0.00853 Item Value Threshold Converged? Maximum Force 0.001259 0.000450 NO RMS Force 0.000505 0.000300 NO Maximum Displacement 0.750603 0.001800 NO RMS Displacement 0.215680 0.001200 NO Predicted change in Energy=-2.363727D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.744820 2.445478 -1.151052 2 1 0 -3.513930 1.570354 -1.735926 3 1 0 -4.635514 2.968517 -1.444625 4 6 0 -2.985933 2.851769 -0.149377 5 1 0 -3.257009 3.731363 0.409979 6 6 0 -1.747153 2.130258 0.322236 7 1 0 -1.244552 1.640310 -0.505931 8 1 0 -1.051242 2.841565 0.752224 9 6 0 -2.095534 1.071068 1.388601 10 1 0 -2.816443 0.379244 0.967852 11 1 0 -1.199666 0.505722 1.625873 12 6 0 -2.670583 1.715676 2.626950 13 1 0 -3.739691 1.844712 2.633630 14 6 0 -1.946340 2.148172 3.643268 15 1 0 -0.874601 2.042667 3.677807 16 1 0 -2.385377 2.626633 4.498573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077604 0.000000 3 H 1.073821 1.815947 0.000000 4 C 1.320732 2.106642 2.100575 0.000000 5 H 2.080451 3.056284 2.433468 1.077055 0.000000 6 C 2.502122 2.769661 3.488138 1.509163 2.202477 7 H 2.704777 2.582220 3.760838 2.151086 3.043252 8 H 3.321852 3.724473 4.205861 2.134483 2.402973 9 C 3.325505 3.467535 4.251938 2.515766 3.063315 10 H 3.101768 3.035729 3.979121 2.718512 3.426664 11 H 4.236954 4.217932 5.224784 3.441831 4.014452 12 C 3.994983 4.446013 4.691299 3.016312 3.053171 13 H 3.832070 4.383977 4.324072 3.054086 2.955851 14 C 5.129174 5.632667 5.813026 3.994991 3.831254 15 H 5.631899 6.041327 6.421913 4.445188 4.382495 16 H 5.813705 6.423265 6.364088 4.691993 4.323977 6 7 8 9 10 6 C 0.000000 7 H 1.085595 0.000000 8 H 1.084039 1.750239 0.000000 9 C 1.542850 2.153475 2.151785 0.000000 10 H 2.150872 2.496631 3.037343 1.084140 0.000000 11 H 2.153678 2.415345 2.498291 1.085585 1.750131 12 C 2.517202 3.442991 2.721119 1.509870 2.135399 13 H 3.065009 4.015512 3.429454 2.202697 2.403081 14 C 3.327048 4.238665 3.104856 2.503185 3.323257 15 H 3.468267 4.219291 3.037840 2.770405 3.725799 16 H 4.253882 5.226794 3.982618 3.489372 4.207442 11 12 13 14 15 11 H 0.000000 12 C 2.151683 0.000000 13 H 3.043057 1.076887 0.000000 14 C 2.706483 1.320789 2.080279 0.000000 15 H 2.584240 2.106365 3.055851 1.077473 0.000000 16 H 3.762523 2.100990 2.433841 1.073883 1.815797 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.551146 -0.432364 -0.258632 2 1 0 -2.913837 0.427926 -0.796763 3 1 0 -3.163234 -1.311142 -0.337299 4 6 0 -1.438390 -0.409087 0.452399 5 1 0 -1.112239 -1.294206 0.972242 6 6 0 -0.528054 0.789530 0.562760 7 1 0 -1.095227 1.713672 0.509901 8 1 0 -0.017208 0.773766 1.518756 9 6 0 0.526913 0.789057 -0.563041 10 1 0 0.014744 0.771839 -1.518419 11 1 0 1.093207 1.713837 -0.512181 12 6 0 1.439075 -0.409020 -0.452220 13 1 0 1.113924 -1.294161 -0.972303 14 6 0 2.551850 -0.431583 0.258911 15 1 0 2.913454 0.428982 0.797074 16 1 0 3.164931 -1.309713 0.337928 --------------------------------------------------------------------- Rotational constants (GHZ): 8.3625650 1.8210945 1.7270540 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7024096582 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.689432918 A.U. after 12 cycles Convg = 0.9017D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001890916 0.001543032 0.001177212 2 1 0.001783656 0.001306967 0.001913771 3 1 0.000128176 0.000896367 0.001481046 4 6 -0.004370478 -0.000530943 -0.006025979 5 1 -0.000875629 -0.001224685 -0.001177119 6 6 0.002457013 0.001027978 -0.004222600 7 1 -0.002281702 0.000818710 -0.001315566 8 1 0.000251694 -0.000652064 0.000319134 9 6 0.001530583 -0.004014968 0.002777232 10 1 0.000441880 0.000156306 -0.000451615 11 1 -0.000375855 0.001224308 0.002476426 12 6 0.002851310 0.001681595 0.006432761 13 1 0.001370218 0.000783252 0.000911534 14 6 -0.001607285 -0.001785767 -0.001429520 15 1 -0.001684821 -0.001293967 -0.001888358 16 1 -0.001509678 0.000063880 -0.000978358 ------------------------------------------------------------------- Cartesian Forces: Max 0.006432761 RMS 0.002143519 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007383028 RMS 0.002007519 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -2.64D-03 DEPred=-2.36D-03 R= 1.12D+00 SS= 1.41D+00 RLast= 1.09D+00 DXNew= 1.4270D+00 3.2648D+00 Trust test= 1.12D+00 RLast= 1.09D+00 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00059 0.00237 0.00262 0.01264 0.01313 Eigenvalues --- 0.02681 0.02681 0.02683 0.02896 0.04113 Eigenvalues --- 0.04410 0.05385 0.05510 0.08903 0.09021 Eigenvalues --- 0.12592 0.13290 0.15850 0.15993 0.16000 Eigenvalues --- 0.16000 0.16166 0.17037 0.21810 0.21942 Eigenvalues --- 0.22005 0.24137 0.27495 0.28519 0.34443 Eigenvalues --- 0.36856 0.37229 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37353 0.38419 Eigenvalues --- 0.53930 0.78028 RFO step: Lambda=-1.10589231D-03 EMin= 5.91014322D-04 Quartic linear search produced a step of 0.41125. Iteration 1 RMS(Cart)= 0.12637915 RMS(Int)= 0.01473724 Iteration 2 RMS(Cart)= 0.02037571 RMS(Int)= 0.00022729 Iteration 3 RMS(Cart)= 0.00030512 RMS(Int)= 0.00004175 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00004175 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03638 -0.00172 0.00191 -0.00233 -0.00042 2.03595 R2 2.02923 -0.00007 0.00048 0.00004 0.00052 2.02975 R3 2.49582 -0.00681 0.00304 -0.00502 -0.00198 2.49384 R4 2.03534 -0.00139 0.00173 -0.00133 0.00040 2.03574 R5 2.85190 0.00296 -0.00872 -0.00001 -0.00872 2.84318 R6 2.05148 -0.00042 -0.00003 -0.00162 -0.00165 2.04983 R7 2.04854 -0.00014 0.00084 0.00122 0.00206 2.05059 R8 2.91556 0.00738 -0.00396 0.01507 0.01111 2.92667 R9 2.04873 -0.00022 0.00091 0.00114 0.00206 2.05079 R10 2.05146 -0.00041 -0.00005 -0.00160 -0.00165 2.04981 R11 2.85324 0.00249 -0.00822 -0.00062 -0.00884 2.84440 R12 2.03502 -0.00126 0.00159 -0.00118 0.00041 2.03544 R13 2.49593 -0.00693 0.00303 -0.00506 -0.00203 2.49390 R14 2.03613 -0.00161 0.00182 -0.00221 -0.00039 2.03574 R15 2.02935 -0.00013 0.00052 -0.00003 0.00049 2.02984 A1 2.00965 0.00272 -0.00807 0.00811 0.00001 2.00966 A2 2.13927 -0.00200 0.00333 -0.00685 -0.00354 2.13573 A3 2.13426 -0.00072 0.00474 -0.00118 0.00354 2.13779 A4 2.09496 -0.00145 0.00381 -0.00127 0.00244 2.09740 A5 2.16710 0.00046 -0.00071 0.00147 0.00066 2.16776 A6 2.02054 0.00101 -0.00332 -0.00042 -0.00383 2.01671 A7 1.93628 -0.00306 0.01045 -0.01325 -0.00283 1.93345 A8 1.91473 -0.00011 0.00054 0.00429 0.00476 1.91949 A9 1.93784 0.00357 -0.00789 0.00517 -0.00272 1.93511 A10 1.87708 0.00087 0.00047 0.00501 0.00544 1.88253 A11 1.89861 0.00095 -0.00278 0.00242 -0.00031 1.89830 A12 1.89787 -0.00231 -0.00063 -0.00353 -0.00418 1.89369 A13 1.89653 -0.00212 -0.00109 -0.00304 -0.00416 1.89237 A14 1.89890 0.00098 -0.00254 0.00239 -0.00010 1.89879 A15 1.93883 0.00336 -0.00757 0.00476 -0.00282 1.93601 A16 1.87680 0.00085 0.00042 0.00516 0.00553 1.88233 A17 1.91504 -0.00015 0.00059 0.00406 0.00458 1.91961 A18 1.93625 -0.00300 0.01034 -0.01316 -0.00285 1.93340 A19 2.02012 0.00110 -0.00352 -0.00023 -0.00383 2.01628 A20 2.16767 0.00027 -0.00058 0.00127 0.00061 2.16828 A21 2.09482 -0.00136 0.00387 -0.00120 0.00259 2.09741 A22 2.13889 -0.00192 0.00314 -0.00663 -0.00351 2.13538 A23 2.13480 -0.00083 0.00498 -0.00145 0.00352 2.13832 A24 2.00948 0.00275 -0.00813 0.00814 0.00000 2.00948 D1 -3.13863 -0.00055 -0.00002 0.00793 0.00796 -3.13067 D2 -0.03542 -0.00028 -0.01175 0.00059 -0.01120 -0.04662 D3 0.00894 -0.00044 0.00478 -0.00796 -0.00313 0.00581 D4 3.11215 -0.00017 -0.00694 -0.01530 -0.02229 3.08986 D5 0.56637 -0.00001 -0.12589 -0.09697 -0.22295 0.34343 D6 2.63782 -0.00089 -0.11869 -0.09625 -0.21495 2.42287 D7 -1.54714 -0.00156 -0.12425 -0.09455 -0.21880 -1.76594 D8 -2.61212 0.00020 -0.13712 -0.10405 -0.24118 -2.85330 D9 -0.54067 -0.00068 -0.12992 -0.10332 -0.23319 -0.77386 D10 1.55755 -0.00135 -0.13548 -0.10162 -0.23704 1.32051 D11 1.00127 -0.00025 -0.00386 0.02380 0.01995 1.02122 D12 3.03979 0.00013 -0.00539 0.02958 0.02418 3.06398 D13 -1.10706 -0.00078 0.00095 0.01779 0.01873 -1.08834 D14 -1.13426 0.00063 -0.00997 0.03541 0.02544 -1.10882 D15 0.90427 0.00101 -0.01149 0.04119 0.02968 0.93394 D16 3.04059 0.00010 -0.00516 0.02940 0.02422 3.06481 D17 3.10947 0.00035 -0.00863 0.03005 0.02144 3.13092 D18 -1.13518 0.00072 -0.01016 0.03583 0.02568 -1.10951 D19 1.00114 -0.00019 -0.00383 0.02404 0.02022 1.02136 D20 1.55881 -0.00130 -0.13576 -0.10174 -0.23745 1.32137 D21 -1.54617 -0.00151 -0.12417 -0.09679 -0.22098 -1.76716 D22 -0.53857 -0.00071 -0.12987 -0.10363 -0.23344 -0.77201 D23 2.63963 -0.00092 -0.11828 -0.09869 -0.21698 2.42265 D24 -2.60984 0.00019 -0.13697 -0.10444 -0.24142 -2.85126 D25 0.56836 -0.00002 -0.12538 -0.09950 -0.22495 0.34341 D26 -0.03530 -0.00028 -0.01173 0.00084 -0.01093 -0.04624 D27 3.11204 -0.00016 -0.00733 -0.01316 -0.02054 3.09150 D28 -3.13881 -0.00054 0.00036 0.00596 0.00638 -3.13243 D29 0.00853 -0.00043 0.00476 -0.00804 -0.00323 0.00530 Item Value Threshold Converged? Maximum Force 0.007383 0.000450 NO RMS Force 0.002008 0.000300 NO Maximum Displacement 0.488675 0.001800 NO RMS Displacement 0.142176 0.001200 NO Predicted change in Energy=-1.659973D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.731904 2.463198 -1.241809 2 1 0 -3.390273 1.701984 -1.923417 3 1 0 -4.660293 2.932296 -1.509622 4 6 0 -3.060213 2.790598 -0.154056 5 1 0 -3.439813 3.550467 0.508518 6 6 0 -1.791302 2.116059 0.291502 7 1 0 -1.324117 1.590876 -0.534661 8 1 0 -1.086557 2.856005 0.656626 9 6 0 -2.074484 1.103827 1.428936 10 1 0 -2.787647 0.370744 1.066019 11 1 0 -1.154452 0.581968 1.669368 12 6 0 -2.626137 1.800690 2.643707 13 1 0 -3.657687 2.103308 2.576741 14 6 0 -1.916203 2.097090 3.715991 15 1 0 -0.880258 1.819146 3.816361 16 1 0 -2.327050 2.635252 4.549879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077380 0.000000 3 H 1.074096 1.815997 0.000000 4 C 1.319685 2.103487 2.101879 0.000000 5 H 2.081134 3.055102 2.438154 1.077266 0.000000 6 C 2.497496 2.762975 3.484451 1.504546 2.195953 7 H 2.656773 2.491985 3.725591 2.144346 3.066657 8 H 3.279667 3.646299 4.179718 2.134667 2.458053 9 C 3.424590 3.650666 4.320282 2.514502 2.949125 10 H 3.255159 3.327474 4.086843 2.723705 3.293443 11 H 4.319403 4.377378 5.284028 3.440181 3.922045 12 C 4.093761 4.631660 4.761141 2.999303 2.877989 13 H 3.836190 4.525924 4.288450 2.878645 2.533631 14 C 5.292503 5.842252 5.961093 4.094750 3.836870 15 H 5.842241 6.265697 6.625245 4.632509 4.526657 16 H 5.962120 6.626084 6.499985 4.763262 4.290508 6 7 8 9 10 6 C 0.000000 7 H 1.084723 0.000000 8 H 1.085128 1.753896 0.000000 9 C 1.548730 2.157773 2.154667 0.000000 10 H 2.153765 2.488538 3.039381 1.085229 0.000000 11 H 2.158131 2.429903 2.490281 1.084714 1.753845 12 C 2.515805 3.441120 2.726259 1.505193 2.135400 13 H 2.950572 3.922876 3.296074 2.196121 2.457851 14 C 3.426818 4.321442 3.259444 2.498448 3.280554 15 H 3.652779 4.379557 3.331901 2.763631 3.646969 16 H 4.323235 5.286695 4.092062 3.485589 4.180602 11 12 13 14 15 11 H 0.000000 12 C 2.144872 0.000000 13 H 3.066592 1.077106 0.000000 14 C 2.657916 1.319716 2.081033 0.000000 15 H 2.493065 2.103224 3.054753 1.077269 0.000000 16 H 3.726701 2.102246 2.438613 1.074143 1.815842 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.636806 -0.402293 -0.217054 2 1 0 -3.076497 0.507627 -0.590504 3 1 0 -3.228795 -1.287152 -0.359378 4 6 0 -1.453984 -0.427282 0.367647 5 1 0 -1.043352 -1.359118 0.719166 6 6 0 -0.565151 0.775761 0.529886 7 1 0 -1.136398 1.692489 0.430330 8 1 0 -0.111787 0.771529 1.515759 9 6 0 0.563888 0.774692 -0.530223 10 1 0 0.109184 0.767936 -1.515576 11 1 0 1.134688 1.692014 -0.433729 12 6 0 1.454157 -0.427857 -0.366202 13 1 0 1.044118 -1.360149 -0.716714 14 6 0 2.637897 -0.401286 0.216638 15 1 0 3.077463 0.509616 0.587511 16 1 0 3.231372 -1.285202 0.358989 --------------------------------------------------------------------- Rotational constants (GHZ): 9.1391367 1.7525472 1.6433609 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.0417632518 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.690775577 A.U. after 12 cycles Convg = 0.4816D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000470485 0.000518319 0.000629544 2 1 0.001325574 0.001137423 0.002114590 3 1 0.000602276 0.001322817 0.001401071 4 6 -0.004893472 -0.001043915 -0.005403857 5 1 -0.000171192 -0.000176954 -0.002354346 6 6 0.003027355 0.000169762 -0.001639839 7 1 -0.001540750 0.000783312 -0.001264142 8 1 0.000078195 -0.000534917 0.000171033 9 6 0.001070090 -0.003190312 0.000127013 10 1 0.000398930 0.000207692 -0.000220932 11 1 -0.000260476 0.000630590 0.002038352 12 6 0.002861647 0.002373685 0.006067243 13 1 0.001172707 -0.000537215 0.001863844 14 6 -0.000676928 -0.000465299 -0.000613910 15 1 -0.001705949 -0.000737689 -0.001908883 16 1 -0.001758491 -0.000457301 -0.001006782 ------------------------------------------------------------------- Cartesian Forces: Max 0.006067243 RMS 0.001901553 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005881356 RMS 0.002032886 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.34D-03 DEPred=-1.66D-03 R= 8.09D-01 SS= 1.41D+00 RLast= 7.97D-01 DXNew= 2.4000D+00 2.3906D+00 Trust test= 8.09D-01 RLast= 7.97D-01 DXMaxT set to 2.39D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00183 0.00237 0.00291 0.01270 0.01451 Eigenvalues --- 0.02681 0.02681 0.02764 0.02900 0.04145 Eigenvalues --- 0.04490 0.05403 0.05564 0.08861 0.08946 Eigenvalues --- 0.12565 0.12689 0.15357 0.15927 0.15985 Eigenvalues --- 0.16000 0.16000 0.16387 0.21785 0.21952 Eigenvalues --- 0.22006 0.23742 0.27237 0.28519 0.29653 Eigenvalues --- 0.36724 0.37211 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37280 0.37525 Eigenvalues --- 0.53930 0.55707 RFO step: Lambda=-1.33656417D-03 EMin= 1.83323580D-03 Quartic linear search produced a step of 0.16061. Iteration 1 RMS(Cart)= 0.08458709 RMS(Int)= 0.00138743 Iteration 2 RMS(Cart)= 0.00302031 RMS(Int)= 0.00013217 Iteration 3 RMS(Cart)= 0.00000224 RMS(Int)= 0.00013216 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013216 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03595 -0.00172 -0.00007 -0.00455 -0.00461 2.03134 R2 2.02975 -0.00029 0.00008 -0.00082 -0.00073 2.02901 R3 2.49384 -0.00538 -0.00032 -0.00530 -0.00562 2.48823 R4 2.03574 -0.00151 0.00006 -0.00359 -0.00352 2.03222 R5 2.84318 0.00411 -0.00140 0.00966 0.00826 2.85144 R6 2.04983 -0.00008 -0.00026 -0.00218 -0.00245 2.04738 R7 2.05059 -0.00026 0.00033 -0.00035 -0.00001 2.05058 R8 2.92667 0.00588 0.00178 0.02060 0.02238 2.94905 R9 2.05079 -0.00033 0.00033 -0.00050 -0.00017 2.05062 R10 2.04981 -0.00007 -0.00026 -0.00217 -0.00243 2.04738 R11 2.84440 0.00367 -0.00142 0.00844 0.00702 2.85142 R12 2.03544 -0.00139 0.00007 -0.00331 -0.00324 2.03219 R13 2.49390 -0.00547 -0.00033 -0.00542 -0.00574 2.48816 R14 2.03574 -0.00163 -0.00006 -0.00434 -0.00440 2.03134 R15 2.02984 -0.00034 0.00008 -0.00092 -0.00084 2.02899 A1 2.00966 0.00274 0.00000 0.01722 0.01720 2.02686 A2 2.13573 -0.00155 -0.00057 -0.01048 -0.01107 2.12465 A3 2.13779 -0.00119 0.00057 -0.00668 -0.00614 2.13165 A4 2.09740 -0.00203 0.00039 -0.00706 -0.00707 2.09034 A5 2.16776 0.00097 0.00011 0.00217 0.00188 2.16964 A6 2.01671 0.00111 -0.00061 0.00750 0.00649 2.02321 A7 1.93345 -0.00346 -0.00045 -0.02460 -0.02502 1.90843 A8 1.91949 -0.00080 0.00076 0.00491 0.00559 1.92508 A9 1.93511 0.00562 -0.00044 0.02128 0.02082 1.95594 A10 1.88253 0.00094 0.00087 0.00329 0.00415 1.88668 A11 1.89830 -0.00017 -0.00005 -0.00087 -0.00080 1.89749 A12 1.89369 -0.00223 -0.00067 -0.00418 -0.00497 1.88872 A13 1.89237 -0.00207 -0.00067 -0.00309 -0.00388 1.88849 A14 1.89879 -0.00017 -0.00002 -0.00109 -0.00099 1.89780 A15 1.93601 0.00546 -0.00045 0.02062 0.02015 1.95615 A16 1.88233 0.00093 0.00089 0.00356 0.00444 1.88677 A17 1.91961 -0.00084 0.00073 0.00450 0.00516 1.92477 A18 1.93340 -0.00341 -0.00046 -0.02462 -0.02504 1.90836 A19 2.01628 0.00120 -0.00062 0.00779 0.00682 2.02310 A20 2.16828 0.00080 0.00010 0.00181 0.00155 2.16983 A21 2.09741 -0.00196 0.00042 -0.00721 -0.00716 2.09025 A22 2.13538 -0.00148 -0.00056 -0.01013 -0.01072 2.12466 A23 2.13832 -0.00129 0.00056 -0.00718 -0.00663 2.13168 A24 2.00948 0.00277 0.00000 0.01735 0.01733 2.02681 D1 -3.13067 -0.00083 0.00128 -0.03137 -0.02997 3.12255 D2 -0.04662 0.00023 -0.00180 0.02621 0.02429 -0.02232 D3 0.00581 -0.00011 -0.00050 -0.01615 -0.01654 -0.01072 D4 3.08986 0.00094 -0.00358 0.04143 0.03773 3.12759 D5 0.34343 0.00027 -0.03581 -0.06495 -0.10090 0.24253 D6 2.42287 -0.00125 -0.03452 -0.07319 -0.10785 2.31502 D7 -1.76594 -0.00095 -0.03514 -0.06160 -0.09672 -1.86266 D8 -2.85330 0.00119 -0.03874 -0.01021 -0.04892 -2.90222 D9 -0.77386 -0.00033 -0.03745 -0.01845 -0.05587 -0.82973 D10 1.32051 -0.00004 -0.03807 -0.00685 -0.04474 1.27577 D11 1.02122 -0.00026 0.00320 -0.02740 -0.02418 0.99704 D12 3.06398 -0.00040 0.00388 -0.02546 -0.02158 3.04240 D13 -1.08834 -0.00126 0.00301 -0.04369 -0.04067 -1.12901 D14 -1.10882 0.00057 0.00409 -0.00975 -0.00567 -1.11449 D15 0.93394 0.00044 0.00477 -0.00782 -0.00307 0.93088 D16 3.06481 -0.00042 0.00389 -0.02604 -0.02216 3.04265 D17 3.13092 0.00078 0.00344 -0.01088 -0.00743 3.12349 D18 -1.10951 0.00065 0.00412 -0.00894 -0.00482 -1.11433 D19 1.02136 -0.00022 0.00325 -0.02717 -0.02392 0.99745 D20 1.32137 -0.00002 -0.03814 -0.00935 -0.04731 1.27406 D21 -1.76716 -0.00088 -0.03549 -0.06146 -0.09694 -1.86409 D22 -0.77201 -0.00038 -0.03749 -0.02162 -0.05907 -0.83109 D23 2.42265 -0.00125 -0.03485 -0.07373 -0.10870 2.31395 D24 -2.85126 0.00114 -0.03878 -0.01345 -0.05220 -2.90346 D25 0.34341 0.00028 -0.03613 -0.06556 -0.10183 0.24158 D26 -0.04624 0.00024 -0.00176 0.02587 0.02400 -0.02223 D27 3.09150 0.00088 -0.00330 0.03926 0.03585 3.12735 D28 -3.13243 -0.00075 0.00102 -0.02896 -0.02782 3.12293 D29 0.00530 -0.00011 -0.00052 -0.01557 -0.01598 -0.01068 Item Value Threshold Converged? Maximum Force 0.005881 0.000450 NO RMS Force 0.002033 0.000300 NO Maximum Displacement 0.222715 0.001800 NO RMS Displacement 0.082850 0.001200 NO Predicted change in Energy=-7.617532D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.720916 2.462125 -1.327158 2 1 0 -3.318183 1.732829 -2.006444 3 1 0 -4.638338 2.932224 -1.627478 4 6 0 -3.115869 2.764889 -0.197563 5 1 0 -3.537769 3.512252 0.450464 6 6 0 -1.836329 2.123669 0.280395 7 1 0 -1.379777 1.580088 -0.538078 8 1 0 -1.136085 2.882987 0.612930 9 6 0 -2.081946 1.135229 1.462784 10 1 0 -2.796338 0.386645 1.135988 11 1 0 -1.150678 0.632891 1.695609 12 6 0 -2.590880 1.840913 2.695584 13 1 0 -3.610298 2.180957 2.655338 14 6 0 -1.872287 2.056217 3.777667 15 1 0 -0.856047 1.715331 3.858601 16 1 0 -2.266650 2.574262 4.631443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074939 0.000000 3 H 1.073708 1.823450 0.000000 4 C 1.316713 2.092398 2.095368 0.000000 5 H 2.072740 3.041540 2.421885 1.075402 0.000000 6 C 2.500089 2.752868 3.484967 1.508917 2.202723 7 H 2.623274 2.436565 3.692328 2.129254 3.060622 8 H 3.259205 3.597991 4.157839 2.142519 2.488062 9 C 3.497235 3.731080 4.394775 2.545887 2.965544 10 H 3.351051 3.458238 4.184456 2.745269 3.284674 11 H 4.369134 4.428672 5.337940 3.462873 3.941993 12 C 4.224374 4.759172 4.906313 3.082149 2.954748 13 H 3.993941 4.692372 4.468084 2.953723 2.576640 14 C 5.444395 5.970858 6.134657 4.225064 3.995516 15 H 5.971371 6.360910 6.773744 4.760340 4.694247 16 H 6.134525 6.773129 6.702770 4.906813 4.469469 6 7 8 9 10 6 C 0.000000 7 H 1.083428 0.000000 8 H 1.085120 1.755491 0.000000 9 C 1.560573 2.166654 2.161380 0.000000 10 H 2.161228 2.496687 3.043312 1.085140 0.000000 11 H 2.166879 2.437011 2.497066 1.083425 1.755565 12 C 2.546063 3.462855 2.745869 1.508906 2.142299 13 H 2.964895 3.941341 3.284205 2.202633 2.488073 14 C 3.498108 4.369774 3.352776 2.500172 3.258805 15 H 3.732460 4.429827 3.460668 2.753050 3.597605 16 H 4.395433 5.338433 4.185921 3.485015 4.157457 11 12 13 14 15 11 H 0.000000 12 C 2.129190 0.000000 13 H 3.060608 1.075390 0.000000 14 C 2.623270 1.316676 2.072647 0.000000 15 H 2.436600 2.092373 3.041472 1.074941 0.000000 16 H 3.692349 2.095347 2.421791 1.073697 1.823417 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.714200 -0.362904 -0.205843 2 1 0 -3.137717 0.574621 -0.517570 3 1 0 -3.334021 -1.229438 -0.339225 4 6 0 -1.508219 -0.438233 0.317290 5 1 0 -1.122392 -1.390582 0.634560 6 6 0 -0.589846 0.743228 0.511119 7 1 0 -1.154252 1.660119 0.390399 8 1 0 -0.171233 0.734388 1.512204 9 6 0 0.589559 0.742901 -0.510835 10 1 0 0.170717 0.733079 -1.511836 11 1 0 1.154067 1.659851 -0.391066 12 6 0 1.508048 -0.438385 -0.316569 13 1 0 1.121538 -1.391095 -0.631874 14 6 0 2.714676 -0.362730 0.204930 15 1 0 3.138821 0.575057 0.515019 16 1 0 3.334365 -1.229263 0.338836 --------------------------------------------------------------------- Rotational constants (GHZ): 9.8278154 1.6652113 1.5665706 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.6009984548 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.691448207 A.U. after 11 cycles Convg = 0.3748D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000205968 0.000124377 -0.000158104 2 1 -0.000110809 -0.000201620 0.000151837 3 1 0.000193361 0.000120684 0.000513042 4 6 0.000313062 0.001388925 -0.000547853 5 1 -0.000853185 -0.000289461 0.000212082 6 6 -0.000624515 -0.002294691 0.001811756 7 1 0.000641031 -0.000526955 -0.000423555 8 1 -0.000426917 0.000096702 -0.000310600 9 6 0.000972428 0.001972690 -0.001925552 10 1 0.000030816 0.000208547 0.000483411 11 1 0.000760605 -0.000520501 -0.000188687 12 6 -0.000909667 -0.000898362 0.000737741 13 1 0.000004968 0.000902909 0.000142274 14 6 0.000055981 -0.000266710 0.000089597 15 1 0.000082346 0.000212167 -0.000137911 16 1 -0.000335474 -0.000028701 -0.000449478 ------------------------------------------------------------------- Cartesian Forces: Max 0.002294691 RMS 0.000749208 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002052250 RMS 0.000436878 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 6 DE= -6.73D-04 DEPred=-7.62D-04 R= 8.83D-01 SS= 1.41D+00 RLast= 3.05D-01 DXNew= 4.0206D+00 9.1379D-01 Trust test= 8.83D-01 RLast= 3.05D-01 DXMaxT set to 2.39D+00 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00190 0.00237 0.00285 0.01257 0.01579 Eigenvalues --- 0.02681 0.02682 0.02753 0.02973 0.04039 Eigenvalues --- 0.04639 0.05375 0.05526 0.09047 0.09074 Eigenvalues --- 0.12686 0.13211 0.14585 0.16000 0.16000 Eigenvalues --- 0.16000 0.16065 0.16294 0.21804 0.21988 Eigenvalues --- 0.22002 0.23047 0.27576 0.28519 0.30094 Eigenvalues --- 0.36841 0.37181 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37341 0.37488 Eigenvalues --- 0.53851 0.53945 RFO step: Lambda=-1.61626246D-04 EMin= 1.89828447D-03 Quartic linear search produced a step of -0.03064. Iteration 1 RMS(Cart)= 0.02545848 RMS(Int)= 0.00026201 Iteration 2 RMS(Cart)= 0.00032635 RMS(Int)= 0.00000941 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000941 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03134 0.00000 0.00014 -0.00051 -0.00036 2.03098 R2 2.02901 -0.00026 0.00002 -0.00077 -0.00075 2.02827 R3 2.48823 -0.00058 0.00017 -0.00141 -0.00124 2.48698 R4 2.03222 0.00026 0.00011 0.00034 0.00045 2.03267 R5 2.85144 0.00064 -0.00025 0.00244 0.00219 2.85363 R6 2.04738 0.00085 0.00007 0.00195 0.00203 2.04941 R7 2.05058 -0.00030 0.00000 -0.00049 -0.00049 2.05009 R8 2.94905 -0.00205 -0.00069 -0.00421 -0.00489 2.94416 R9 2.05062 -0.00031 0.00001 -0.00052 -0.00051 2.05010 R10 2.04738 0.00085 0.00007 0.00195 0.00202 2.04940 R11 2.85142 0.00065 -0.00021 0.00235 0.00213 2.85355 R12 2.03219 0.00028 0.00010 0.00041 0.00051 2.03270 R13 2.48816 -0.00053 0.00018 -0.00134 -0.00116 2.48700 R14 2.03134 0.00000 0.00013 -0.00049 -0.00035 2.03099 R15 2.02899 -0.00025 0.00003 -0.00076 -0.00073 2.02826 A1 2.02686 0.00036 -0.00053 0.00383 0.00330 2.03015 A2 2.12465 0.00028 0.00034 0.00075 0.00108 2.12573 A3 2.13165 -0.00065 0.00019 -0.00453 -0.00435 2.12730 A4 2.09034 -0.00056 0.00022 -0.00421 -0.00400 2.08633 A5 2.16964 0.00018 -0.00006 0.00163 0.00156 2.17120 A6 2.02321 0.00039 -0.00020 0.00255 0.00235 2.02555 A7 1.90843 0.00038 0.00077 0.00259 0.00335 1.91178 A8 1.92508 -0.00058 -0.00017 -0.00593 -0.00609 1.91899 A9 1.95594 0.00023 -0.00064 0.00508 0.00443 1.96037 A10 1.88668 -0.00001 -0.00013 -0.00061 -0.00073 1.88595 A11 1.89749 -0.00017 0.00002 -0.00014 -0.00014 1.89736 A12 1.88872 0.00013 0.00015 -0.00115 -0.00099 1.88773 A13 1.88849 0.00015 0.00012 -0.00088 -0.00075 1.88774 A14 1.89780 -0.00018 0.00003 -0.00049 -0.00048 1.89732 A15 1.95615 0.00019 -0.00062 0.00486 0.00424 1.96039 A16 1.88677 -0.00002 -0.00014 -0.00068 -0.00081 1.88596 A17 1.92477 -0.00055 -0.00016 -0.00564 -0.00579 1.91898 A18 1.90836 0.00041 0.00077 0.00267 0.00343 1.91178 A19 2.02310 0.00040 -0.00021 0.00263 0.00242 2.02552 A20 2.16983 0.00015 -0.00005 0.00147 0.00142 2.17125 A21 2.09025 -0.00054 0.00022 -0.00414 -0.00393 2.08632 A22 2.12466 0.00029 0.00033 0.00079 0.00111 2.12577 A23 2.13168 -0.00065 0.00020 -0.00461 -0.00441 2.12727 A24 2.02681 0.00037 -0.00053 0.00387 0.00333 2.03014 D1 3.12255 0.00040 0.00092 0.01454 0.01544 3.13799 D2 -0.02232 0.00007 -0.00074 0.00375 0.00303 -0.01930 D3 -0.01072 0.00012 0.00051 0.00820 0.00869 -0.00204 D4 3.12759 -0.00021 -0.00116 -0.00259 -0.00373 3.12386 D5 0.24253 0.00014 0.00309 -0.03990 -0.03679 0.20574 D6 2.31502 0.00002 0.00330 -0.04263 -0.03931 2.27571 D7 -1.86266 -0.00006 0.00296 -0.04478 -0.04181 -1.90448 D8 -2.90222 -0.00018 0.00150 -0.05033 -0.04883 -2.95105 D9 -0.82973 -0.00030 0.00171 -0.05306 -0.05135 -0.88108 D10 1.27577 -0.00038 0.00137 -0.05520 -0.05385 1.22192 D11 0.99704 0.00026 0.00074 0.01698 0.01772 1.01476 D12 3.04240 0.00023 0.00066 0.01543 0.01609 3.05849 D13 -1.12901 0.00074 0.00125 0.02155 0.02280 -1.10621 D14 -1.11449 -0.00025 0.00017 0.01058 0.01076 -1.10373 D15 0.93088 -0.00029 0.00009 0.00903 0.00912 0.94000 D16 3.04265 0.00022 0.00068 0.01515 0.01583 3.05848 D17 3.12349 -0.00023 0.00023 0.01201 0.01224 3.13573 D18 -1.11433 -0.00026 0.00015 0.01046 0.01060 -1.10373 D19 0.99745 0.00025 0.00073 0.01658 0.01731 1.01476 D20 1.27406 -0.00035 0.00145 -0.05474 -0.05331 1.22074 D21 -1.86409 -0.00005 0.00297 -0.04447 -0.04150 -1.90559 D22 -0.83109 -0.00029 0.00181 -0.05299 -0.05119 -0.88228 D23 2.31395 0.00002 0.00333 -0.04272 -0.03937 2.27458 D24 -2.90346 -0.00018 0.00160 -0.05040 -0.04880 -2.95226 D25 0.24158 0.00012 0.00312 -0.04012 -0.03698 0.20460 D26 -0.02223 0.00007 -0.00074 0.00378 0.00306 -0.01917 D27 3.12735 -0.00019 -0.00110 -0.00239 -0.00347 3.12387 D28 3.12293 0.00038 0.00085 0.01441 0.01525 3.13818 D29 -0.01068 0.00012 0.00049 0.00824 0.00871 -0.00196 Item Value Threshold Converged? Maximum Force 0.002052 0.000450 NO RMS Force 0.000437 0.000300 NO Maximum Displacement 0.074629 0.001800 NO RMS Displacement 0.025435 0.001200 NO Predicted change in Energy=-8.437901D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.722915 2.474249 -1.334761 2 1 0 -3.316103 1.762241 -2.029475 3 1 0 -4.644078 2.945153 -1.620607 4 6 0 -3.122948 2.753881 -0.197286 5 1 0 -3.560721 3.475200 0.469842 6 6 0 -1.839469 2.110649 0.270968 7 1 0 -1.391893 1.556828 -0.547017 8 1 0 -1.135739 2.874317 0.584810 9 6 0 -2.066804 1.138746 1.467228 10 1 0 -2.775115 0.378515 1.155325 11 1 0 -1.128037 0.648244 1.700160 12 6 0 -2.582643 1.850946 2.694779 13 1 0 -3.591233 2.220449 2.637730 14 6 0 -1.879190 2.051252 3.788878 15 1 0 -0.869769 1.695320 3.886236 16 1 0 -2.281729 2.577518 4.633273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074746 0.000000 3 H 1.073313 1.824821 0.000000 4 C 1.316056 2.092265 2.091952 0.000000 5 H 2.069976 3.039844 2.413419 1.075642 0.000000 6 C 2.501588 2.755699 3.484291 1.510075 2.205505 7 H 2.625998 2.437716 3.695504 2.133494 3.068870 8 H 3.246273 3.581227 4.144554 2.138967 2.500962 9 C 3.518155 3.765159 4.409101 2.548472 2.947131 10 H 3.389831 3.514302 4.217399 2.755523 3.267494 11 H 4.390721 4.465288 5.354048 3.466076 3.927252 12 C 4.233901 4.781674 4.906053 3.077542 2.923214 13 H 3.982768 4.697707 4.446023 2.922526 2.505009 14 C 5.461678 6.000123 6.140537 4.234398 3.983864 15 H 6.000498 6.401926 6.792114 4.782522 4.699036 16 H 6.140449 6.791673 6.695287 4.906430 4.447000 6 7 8 9 10 6 C 0.000000 7 H 1.084501 0.000000 8 H 1.084860 1.755683 0.000000 9 C 1.557984 2.165059 2.158183 0.000000 10 H 2.158196 2.489919 3.040077 1.084868 0.000000 11 H 2.165030 2.438227 2.489873 1.084497 1.755695 12 C 2.548453 3.466069 2.755502 1.510034 2.138928 13 H 2.946573 3.926843 3.266722 2.205457 2.501258 14 C 3.518635 4.391116 3.390606 2.501585 3.245971 15 H 3.766029 4.466041 3.515706 2.755770 3.580809 16 H 4.409452 5.354346 4.217990 3.484265 4.144293 11 12 13 14 15 11 H 0.000000 12 C 2.133457 0.000000 13 H 3.068908 1.075658 0.000000 14 C 2.625911 1.316063 2.069989 0.000000 15 H 2.437622 2.092302 3.039883 1.074755 0.000000 16 H 3.695437 2.091941 2.413398 1.073311 1.824820 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.723507 -0.369461 -0.198347 2 1 0 -3.162570 0.566289 -0.492753 3 1 0 -3.330791 -1.243877 -0.334733 4 6 0 -1.508732 -0.438074 0.303266 5 1 0 -1.106186 -1.393755 0.588986 6 6 0 -0.598195 0.750570 0.499162 7 1 0 -1.163321 1.666377 0.364727 8 1 0 -0.197406 0.747667 1.507270 9 6 0 0.598080 0.750409 -0.498958 10 1 0 0.197298 0.747266 -1.507076 11 1 0 1.163230 1.666226 -0.364731 12 6 0 1.508548 -0.438188 -0.302776 13 1 0 1.105515 -1.394063 -0.587215 14 6 0 2.723793 -0.369390 0.197693 15 1 0 3.163325 0.566503 0.490974 16 1 0 3.330984 -1.243833 0.334310 --------------------------------------------------------------------- Rotational constants (GHZ): 9.8795785 1.6600963 1.5556296 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.4888081425 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.691521853 A.U. after 10 cycles Convg = 0.5198D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000103987 -0.000232330 -0.000321878 2 1 -0.000022325 0.000075082 -0.000147504 3 1 -0.000028301 0.000068996 -0.000076203 4 6 0.000183034 -0.000320727 0.000576993 5 1 0.000169755 0.000167652 -0.000065649 6 6 -0.000340557 -0.000586270 0.001189293 7 1 0.000012095 0.000111644 -0.000084396 8 1 0.000138787 0.000244006 -0.000200658 9 6 -0.000109883 0.000922421 -0.001010391 10 1 -0.000091508 -0.000274290 0.000179222 11 1 -0.000053199 -0.000087510 0.000105396 12 6 0.000017750 0.000185370 -0.000649565 13 1 -0.000081380 -0.000240870 0.000036784 14 6 0.000342964 0.000059163 0.000213318 15 1 -0.000005964 -0.000064721 0.000153238 16 1 -0.000027282 -0.000027619 0.000101999 ------------------------------------------------------------------- Cartesian Forces: Max 0.001189293 RMS 0.000338535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000961175 RMS 0.000185577 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 DE= -7.36D-05 DEPred=-8.44D-05 R= 8.73D-01 SS= 1.41D+00 RLast= 1.68D-01 DXNew= 4.0206D+00 5.0303D-01 Trust test= 8.73D-01 RLast= 1.68D-01 DXMaxT set to 2.39D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00181 0.00237 0.00286 0.01253 0.01710 Eigenvalues --- 0.02681 0.02681 0.02742 0.03184 0.04012 Eigenvalues --- 0.04746 0.05369 0.05552 0.08917 0.09090 Eigenvalues --- 0.12714 0.13186 0.14685 0.15899 0.15999 Eigenvalues --- 0.16000 0.16000 0.16329 0.21806 0.21990 Eigenvalues --- 0.22002 0.22515 0.26888 0.28519 0.30513 Eigenvalues --- 0.36774 0.37153 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37233 0.37352 0.37649 Eigenvalues --- 0.53931 0.55867 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-5.22696658D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.90880 0.09120 Iteration 1 RMS(Cart)= 0.00574238 RMS(Int)= 0.00001256 Iteration 2 RMS(Cart)= 0.00002712 RMS(Int)= 0.00000240 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000240 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03098 0.00004 0.00003 0.00005 0.00008 2.03106 R2 2.02827 0.00007 0.00007 0.00004 0.00011 2.02838 R3 2.48698 0.00056 0.00011 0.00091 0.00102 2.48800 R4 2.03267 0.00000 -0.00004 0.00012 0.00008 2.03275 R5 2.85363 -0.00026 -0.00020 -0.00047 -0.00067 2.85296 R6 2.04941 0.00001 -0.00018 0.00037 0.00018 2.04959 R7 2.05009 0.00020 0.00004 0.00036 0.00040 2.05049 R8 2.94416 -0.00096 0.00045 -0.00427 -0.00382 2.94034 R9 2.05010 0.00020 0.00005 0.00035 0.00039 2.05050 R10 2.04940 0.00002 -0.00018 0.00038 0.00019 2.04959 R11 2.85355 -0.00024 -0.00019 -0.00041 -0.00061 2.85294 R12 2.03270 -0.00001 -0.00005 0.00010 0.00005 2.03275 R13 2.48700 0.00055 0.00011 0.00091 0.00101 2.48801 R14 2.03099 0.00003 0.00003 0.00003 0.00006 2.03105 R15 2.02826 0.00008 0.00007 0.00005 0.00012 2.02838 A1 2.03015 -0.00010 -0.00030 0.00002 -0.00028 2.02988 A2 2.12573 0.00014 -0.00010 0.00103 0.00093 2.12666 A3 2.12730 -0.00004 0.00040 -0.00106 -0.00066 2.12663 A4 2.08633 0.00003 0.00037 -0.00030 0.00006 2.08639 A5 2.17120 0.00006 -0.00014 0.00034 0.00019 2.17140 A6 2.02555 -0.00009 -0.00021 0.00005 -0.00017 2.02538 A7 1.91178 -0.00011 -0.00031 -0.00058 -0.00089 1.91089 A8 1.91899 -0.00013 0.00056 -0.00176 -0.00121 1.91779 A9 1.96037 0.00008 -0.00040 0.00090 0.00050 1.96087 A10 1.88595 -0.00007 0.00007 -0.00120 -0.00114 1.88481 A11 1.89736 0.00003 0.00001 0.00033 0.00035 1.89770 A12 1.88773 0.00020 0.00009 0.00228 0.00237 1.89010 A13 1.88774 0.00020 0.00007 0.00228 0.00235 1.89009 A14 1.89732 0.00004 0.00004 0.00032 0.00036 1.89769 A15 1.96039 0.00008 -0.00039 0.00086 0.00047 1.96086 A16 1.88596 -0.00008 0.00007 -0.00124 -0.00117 1.88480 A17 1.91898 -0.00013 0.00053 -0.00170 -0.00117 1.91781 A18 1.91178 -0.00011 -0.00031 -0.00056 -0.00087 1.91091 A19 2.02552 -0.00009 -0.00022 0.00007 -0.00016 2.02536 A20 2.17125 0.00006 -0.00013 0.00032 0.00018 2.17143 A21 2.08632 0.00003 0.00036 -0.00030 0.00005 2.08637 A22 2.12577 0.00014 -0.00010 0.00100 0.00090 2.12667 A23 2.12727 -0.00004 0.00040 -0.00104 -0.00064 2.12663 A24 2.03014 -0.00010 -0.00030 0.00004 -0.00026 2.02988 D1 3.13799 -0.00017 -0.00141 -0.00479 -0.00620 3.13179 D2 -0.01930 -0.00002 -0.00028 0.00220 0.00192 -0.01737 D3 -0.00204 -0.00002 -0.00079 -0.00162 -0.00241 -0.00445 D4 3.12386 0.00014 0.00034 0.00537 0.00571 3.12957 D5 0.20574 0.00001 0.00336 -0.01276 -0.00940 0.19634 D6 2.27571 -0.00022 0.00359 -0.01564 -0.01206 2.26365 D7 -1.90448 0.00000 0.00381 -0.01337 -0.00956 -1.91403 D8 -2.95105 0.00016 0.00445 -0.00599 -0.00153 -2.95259 D9 -0.88108 -0.00007 0.00468 -0.00887 -0.00419 -0.88527 D10 1.22192 0.00015 0.00491 -0.00660 -0.00169 1.22023 D11 1.01476 -0.00005 -0.00162 -0.00060 -0.00222 1.01254 D12 3.05849 -0.00001 -0.00147 -0.00065 -0.00211 3.05638 D13 -1.10621 -0.00008 -0.00208 -0.00057 -0.00265 -1.10886 D14 -1.10373 0.00002 -0.00098 -0.00068 -0.00166 -1.10539 D15 0.94000 0.00006 -0.00083 -0.00072 -0.00155 0.93844 D16 3.05848 -0.00001 -0.00144 -0.00065 -0.00209 3.05639 D17 3.13573 -0.00003 -0.00112 -0.00068 -0.00180 3.13393 D18 -1.10373 0.00002 -0.00097 -0.00072 -0.00169 -1.10542 D19 1.01476 -0.00005 -0.00158 -0.00065 -0.00223 1.01252 D20 1.22074 0.00015 0.00486 -0.00551 -0.00065 1.22009 D21 -1.90559 0.00000 0.00378 -0.01269 -0.00891 -1.91450 D22 -0.88228 -0.00007 0.00467 -0.00780 -0.00313 -0.88541 D23 2.27458 -0.00022 0.00359 -0.01498 -0.01139 2.26319 D24 -2.95226 0.00017 0.00445 -0.00493 -0.00048 -2.95273 D25 0.20460 0.00002 0.00337 -0.01211 -0.00873 0.19586 D26 -0.01917 -0.00002 -0.00028 0.00218 0.00190 -0.01727 D27 3.12387 0.00014 0.00032 0.00570 0.00601 3.12989 D28 3.13818 -0.00018 -0.00139 -0.00523 -0.00662 3.13155 D29 -0.00196 -0.00002 -0.00079 -0.00172 -0.00251 -0.00448 Item Value Threshold Converged? Maximum Force 0.000961 0.000450 NO RMS Force 0.000186 0.000300 YES Maximum Displacement 0.013713 0.001800 NO RMS Displacement 0.005729 0.001200 NO Predicted change in Energy=-8.277222D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.722267 2.473714 -1.339512 2 1 0 -3.311560 1.766341 -2.036731 3 1 0 -4.641940 2.946326 -1.627546 4 6 0 -3.127178 2.749658 -0.197958 5 1 0 -3.566494 3.470781 0.468433 6 6 0 -1.842727 2.109831 0.271150 7 1 0 -1.395294 1.554991 -0.546349 8 1 0 -1.139879 2.876614 0.580074 9 6 0 -2.066831 1.141709 1.468453 10 1 0 -2.775655 0.379429 1.162043 11 1 0 -1.127491 0.651747 1.700683 12 6 0 -2.579363 1.855758 2.695921 13 1 0 -3.587938 2.225632 2.640525 14 6 0 -1.876127 2.049662 3.791955 15 1 0 -0.868768 1.688250 3.890836 16 1 0 -2.278875 2.573066 4.638105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074789 0.000000 3 H 1.073371 1.824749 0.000000 4 C 1.316595 2.093322 2.092106 0.000000 5 H 2.070525 3.040717 2.413455 1.075683 0.000000 6 C 2.501862 2.757131 3.484302 1.509720 2.205103 7 H 2.624493 2.436797 3.693983 2.132610 3.068248 8 H 3.242818 3.577230 4.140396 2.137945 2.500792 9 C 3.521275 3.771715 4.412827 2.546912 2.945098 10 H 3.397040 3.527446 4.225374 2.755205 3.265421 11 H 4.392632 4.469982 5.356636 3.464797 3.926083 12 C 4.239436 4.789792 4.912833 3.077936 2.923085 13 H 3.990023 4.707872 4.454969 2.922993 2.503764 14 C 5.469919 6.009519 6.150181 4.239638 3.990328 15 H 6.009655 6.411660 6.802362 4.790119 4.708289 16 H 6.150217 6.802256 6.706846 4.913075 4.455336 6 7 8 9 10 6 C 0.000000 7 H 1.084596 0.000000 8 H 1.085073 1.755207 0.000000 9 C 1.555962 2.163606 2.158321 0.000000 10 H 2.158318 2.491173 3.041444 1.085076 0.000000 11 H 2.163594 2.436539 2.491174 1.084598 1.755202 12 C 2.546900 3.464793 2.755190 1.509712 2.137956 13 H 2.945014 3.926017 3.265307 2.205087 2.500835 14 C 3.521478 4.392810 3.397366 2.501880 3.242725 15 H 3.772063 4.470302 3.528011 2.757172 3.577086 16 H 4.413061 5.356842 4.225763 3.484313 4.140271 11 12 13 14 15 11 H 0.000000 12 C 2.132620 0.000000 13 H 3.068259 1.075686 0.000000 14 C 2.624507 1.316598 2.070520 0.000000 15 H 2.436811 2.093327 3.040714 1.074788 0.000000 16 H 3.693995 2.092106 2.413438 1.073373 1.824750 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.727823 -0.367084 -0.196766 2 1 0 -3.168894 0.569794 -0.484670 3 1 0 -3.337021 -1.240644 -0.330534 4 6 0 -1.509880 -0.438619 0.298128 5 1 0 -1.108302 -1.395143 0.582542 6 6 0 -0.598631 0.748543 0.496945 7 1 0 -1.163284 1.664671 0.361943 8 1 0 -0.202667 0.744676 1.507184 9 6 0 0.598567 0.748453 -0.496902 10 1 0 0.202594 0.744427 -1.507140 11 1 0 1.163204 1.664616 -0.362056 12 6 0 1.509803 -0.438671 -0.297866 13 1 0 1.108157 -1.395255 -0.581994 14 6 0 2.727937 -0.367035 0.196552 15 1 0 3.169177 0.569913 0.483960 16 1 0 3.337197 -1.240570 0.330223 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9372811 1.6565314 1.5522619 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.4630328575 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.691528793 A.U. after 9 cycles Convg = 0.7513D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000138284 0.000135464 0.000216859 2 1 -0.000047255 -0.000025797 0.000035105 3 1 -0.000065907 -0.000038232 -0.000028789 4 6 0.000036811 0.000055516 -0.000426426 5 1 -0.000028390 -0.000058419 0.000004707 6 6 -0.000199419 -0.000392826 0.000330640 7 1 0.000007038 0.000101222 -0.000060308 8 1 0.000069008 0.000062424 -0.000002645 9 6 0.000159395 0.000439892 -0.000320366 10 1 -0.000045101 -0.000078844 -0.000004678 11 1 -0.000058162 -0.000062435 0.000084139 12 6 0.000149030 -0.000229916 0.000358050 13 1 0.000048955 0.000055169 -0.000015380 14 6 -0.000206882 -0.000097856 -0.000190082 15 1 0.000001526 0.000067881 -0.000017087 16 1 0.000041070 0.000066758 0.000036261 ------------------------------------------------------------------- Cartesian Forces: Max 0.000439892 RMS 0.000162390 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000224609 RMS 0.000075374 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 DE= -6.94D-06 DEPred=-8.28D-06 R= 8.38D-01 SS= 1.41D+00 RLast= 2.98D-02 DXNew= 4.0206D+00 8.9542D-02 Trust test= 8.38D-01 RLast= 2.98D-02 DXMaxT set to 2.39D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00196 0.00237 0.00310 0.01254 0.01848 Eigenvalues --- 0.02681 0.02683 0.02759 0.03793 0.04006 Eigenvalues --- 0.04789 0.05232 0.05362 0.07641 0.09101 Eigenvalues --- 0.12719 0.13332 0.14735 0.15774 0.16000 Eigenvalues --- 0.16000 0.16000 0.16385 0.20721 0.21810 Eigenvalues --- 0.21993 0.22003 0.26368 0.28519 0.30147 Eigenvalues --- 0.36658 0.37149 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37237 0.37350 0.37641 Eigenvalues --- 0.53931 0.58343 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-9.72514348D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.85237 0.13767 0.00996 Iteration 1 RMS(Cart)= 0.00271775 RMS(Int)= 0.00000298 Iteration 2 RMS(Cart)= 0.00000636 RMS(Int)= 0.00000028 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03106 -0.00002 -0.00001 -0.00005 -0.00006 2.03100 R2 2.02838 0.00005 -0.00001 0.00013 0.00012 2.02850 R3 2.48800 -0.00022 -0.00014 -0.00009 -0.00022 2.48778 R4 2.03275 -0.00002 -0.00002 -0.00005 -0.00007 2.03268 R5 2.85296 0.00006 0.00008 0.00017 0.00025 2.85320 R6 2.04959 0.00000 -0.00005 0.00010 0.00006 2.04965 R7 2.05049 0.00009 -0.00005 0.00028 0.00022 2.05072 R8 2.94034 -0.00017 0.00061 -0.00188 -0.00127 2.93908 R9 2.05050 0.00009 -0.00005 0.00027 0.00022 2.05071 R10 2.04959 0.00000 -0.00005 0.00010 0.00006 2.04965 R11 2.85294 0.00006 0.00007 0.00018 0.00025 2.85319 R12 2.03275 -0.00003 -0.00001 -0.00006 -0.00007 2.03268 R13 2.48801 -0.00022 -0.00014 -0.00010 -0.00024 2.48777 R14 2.03105 -0.00002 -0.00001 -0.00005 -0.00006 2.03100 R15 2.02838 0.00005 -0.00001 0.00013 0.00012 2.02850 A1 2.02988 -0.00004 0.00001 -0.00014 -0.00013 2.02974 A2 2.12666 -0.00002 -0.00015 0.00021 0.00006 2.12673 A3 2.12663 0.00005 0.00014 -0.00006 0.00008 2.12671 A4 2.08639 -0.00005 0.00003 -0.00035 -0.00032 2.08607 A5 2.17140 0.00007 -0.00004 0.00031 0.00026 2.17166 A6 2.02538 -0.00003 0.00000 0.00004 0.00005 2.02542 A7 1.91089 -0.00013 0.00010 -0.00104 -0.00094 1.90995 A8 1.91779 -0.00005 0.00024 -0.00074 -0.00050 1.91728 A9 1.96087 0.00020 -0.00012 0.00118 0.00107 1.96193 A10 1.88481 -0.00001 0.00018 -0.00092 -0.00075 1.88406 A11 1.89770 0.00003 -0.00005 0.00079 0.00074 1.89844 A12 1.89010 -0.00005 -0.00034 0.00069 0.00035 1.89044 A13 1.89009 -0.00005 -0.00034 0.00070 0.00036 1.89045 A14 1.89769 0.00003 -0.00005 0.00081 0.00076 1.89844 A15 1.96086 0.00021 -0.00011 0.00119 0.00108 1.96194 A16 1.88480 0.00000 0.00018 -0.00092 -0.00074 1.88406 A17 1.91781 -0.00005 0.00023 -0.00077 -0.00054 1.91726 A18 1.91091 -0.00014 0.00009 -0.00105 -0.00096 1.90995 A19 2.02536 -0.00002 0.00000 0.00006 0.00006 2.02542 A20 2.17143 0.00007 -0.00004 0.00027 0.00023 2.17166 A21 2.08637 -0.00004 0.00003 -0.00034 -0.00031 2.08607 A22 2.12667 -0.00002 -0.00014 0.00020 0.00005 2.12672 A23 2.12663 0.00005 0.00014 -0.00006 0.00008 2.12671 A24 2.02988 -0.00004 0.00001 -0.00013 -0.00013 2.02975 D1 3.13179 0.00008 0.00076 0.00111 0.00188 3.13367 D2 -0.01737 0.00002 -0.00031 0.00010 -0.00021 -0.01759 D3 -0.00445 -0.00002 0.00027 -0.00022 0.00005 -0.00440 D4 3.12957 -0.00007 -0.00081 -0.00124 -0.00204 3.12753 D5 0.19634 0.00010 0.00175 0.00339 0.00515 0.20148 D6 2.26365 -0.00001 0.00217 0.00119 0.00337 2.26702 D7 -1.91403 0.00002 0.00183 0.00234 0.00417 -1.90987 D8 -2.95259 0.00005 0.00071 0.00241 0.00312 -2.94947 D9 -0.88527 -0.00007 0.00113 0.00021 0.00134 -0.88393 D10 1.22023 -0.00003 0.00079 0.00135 0.00214 1.22237 D11 1.01254 -0.00001 0.00015 -0.00283 -0.00267 1.00987 D12 3.05638 -0.00003 0.00015 -0.00309 -0.00294 3.05344 D13 -1.10886 -0.00005 0.00016 -0.00309 -0.00293 -1.11179 D14 -1.10539 0.00001 0.00014 -0.00282 -0.00268 -1.10807 D15 0.93844 -0.00001 0.00014 -0.00309 -0.00295 0.93549 D16 3.05639 -0.00003 0.00015 -0.00309 -0.00294 3.05345 D17 3.13393 0.00002 0.00014 -0.00253 -0.00238 3.13155 D18 -1.10542 0.00001 0.00014 -0.00279 -0.00265 -1.10807 D19 1.01252 -0.00001 0.00016 -0.00280 -0.00264 1.00989 D20 1.22009 -0.00003 0.00063 0.00154 0.00217 1.22226 D21 -1.91450 0.00003 0.00173 0.00302 0.00474 -1.90975 D22 -0.88541 -0.00007 0.00097 0.00040 0.00137 -0.88404 D23 2.26319 -0.00001 0.00207 0.00187 0.00395 2.26714 D24 -2.95273 0.00005 0.00056 0.00262 0.00317 -2.94956 D25 0.19586 0.00011 0.00166 0.00409 0.00575 0.20161 D26 -0.01727 0.00003 -0.00031 -0.00003 -0.00035 -0.01762 D27 3.12989 -0.00008 -0.00085 -0.00171 -0.00256 3.12732 D28 3.13155 0.00009 0.00083 0.00149 0.00231 3.13386 D29 -0.00448 -0.00002 0.00028 -0.00019 0.00010 -0.00438 Item Value Threshold Converged? Maximum Force 0.000225 0.000450 YES RMS Force 0.000075 0.000300 YES Maximum Displacement 0.006522 0.001800 NO RMS Displacement 0.002715 0.001200 NO Predicted change in Energy=-1.755009D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.721283 2.473046 -1.340467 2 1 0 -3.311114 1.763434 -2.035678 3 1 0 -4.641139 2.944805 -1.629553 4 6 0 -3.126539 2.751148 -0.199393 5 1 0 -3.566503 3.473243 0.465460 6 6 0 -1.843168 2.110927 0.272543 7 1 0 -1.393893 1.557797 -0.545144 8 1 0 -1.141112 2.877987 0.582994 9 6 0 -2.068587 1.141970 1.468053 10 1 0 -2.778473 0.380808 1.160916 11 1 0 -1.130336 0.649802 1.700158 12 6 0 -2.579984 1.853821 2.697431 13 1 0 -3.588783 2.223257 2.643976 14 6 0 -1.874838 2.048887 3.791880 15 1 0 -0.866411 1.689906 3.888385 16 1 0 -2.276225 2.572672 4.638521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074760 0.000000 3 H 1.073435 1.824704 0.000000 4 C 1.316476 2.093225 2.092098 0.000000 5 H 2.070198 3.040455 2.413124 1.075648 0.000000 6 C 2.502048 2.757445 3.484533 1.509851 2.205223 7 H 2.624302 2.437153 3.693825 2.132064 3.067652 8 H 3.243602 3.578907 4.141258 2.137788 2.500133 9 C 3.520078 3.769114 4.411734 2.547370 2.946825 10 H 3.394593 3.523290 4.222596 2.755014 3.266160 11 H 4.391198 4.466815 5.355348 3.465368 3.928258 12 C 4.241535 4.790098 4.915424 3.081478 2.928727 13 H 3.994463 4.710382 4.459948 2.928666 2.511751 14 C 5.470855 6.008728 6.151994 4.241484 3.994445 15 H 6.008701 6.409096 6.802278 4.790025 4.710329 16 H 6.151944 6.802264 6.709699 4.915313 4.459852 6 7 8 9 10 6 C 0.000000 7 H 1.084626 0.000000 8 H 1.085192 1.754849 0.000000 9 C 1.555293 2.163582 2.158076 0.000000 10 H 2.158081 2.492590 3.041521 1.085191 0.000000 11 H 2.163585 2.436247 2.492585 1.084628 1.754849 12 C 2.547368 3.465362 2.755016 1.509844 2.137766 13 H 2.946776 3.928215 3.266101 2.205215 2.500138 14 C 3.520026 4.391157 3.394512 2.502041 3.243612 15 H 3.769035 4.466752 3.523154 2.757439 3.578940 16 H 4.411634 5.355266 4.222441 3.484522 4.141288 11 12 13 14 15 11 H 0.000000 12 C 2.132063 0.000000 13 H 3.067657 1.075647 0.000000 14 C 2.624314 1.316473 2.070193 0.000000 15 H 2.437173 2.093220 3.040449 1.074758 0.000000 16 H 3.693843 2.092092 2.413112 1.073436 1.824707 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.728331 -0.365650 -0.197074 2 1 0 -3.167307 0.571485 -0.487221 3 1 0 -3.338450 -1.238509 -0.331742 4 6 0 -1.511314 -0.438580 0.299575 5 1 0 -1.111566 -1.395685 0.584476 6 6 0 -0.597677 0.747061 0.497503 7 1 0 -1.162167 1.663685 0.364969 8 1 0 -0.200695 0.741853 1.507463 9 6 0 0.597700 0.747103 -0.497489 10 1 0 0.200725 0.741963 -1.507451 11 1 0 1.162184 1.663723 -0.364888 12 6 0 1.511337 -0.438546 -0.299667 13 1 0 1.111553 -1.395640 -0.584556 14 6 0 2.728305 -0.365676 0.197100 15 1 0 3.167250 0.571423 0.487407 16 1 0 3.338353 -1.238572 0.331852 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9442354 1.6554340 1.5520374 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.4525542394 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.691530205 A.U. after 9 cycles Convg = 0.3986D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012395 0.000020878 0.000110111 2 1 -0.000001400 -0.000003696 -0.000009948 3 1 0.000013192 -0.000001290 -0.000034901 4 6 -0.000063956 -0.000057610 -0.000057591 5 1 -0.000000129 0.000008810 0.000040106 6 6 -0.000001509 0.000025429 -0.000025126 7 1 0.000013391 -0.000011397 0.000018760 8 1 0.000033756 -0.000006801 0.000022427 9 6 -0.000010693 -0.000027527 0.000032048 10 1 0.000001027 -0.000020292 -0.000040062 11 1 0.000001338 -0.000000304 -0.000025403 12 6 0.000072482 0.000073538 0.000047465 13 1 -0.000030363 0.000004188 -0.000025821 14 6 -0.000065018 0.000031622 -0.000085778 15 1 0.000006787 -0.000006253 0.000010087 16 1 0.000018700 -0.000029295 0.000023625 ------------------------------------------------------------------- Cartesian Forces: Max 0.000110111 RMS 0.000036483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000110564 RMS 0.000030918 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 DE= -1.41D-06 DEPred=-1.76D-06 R= 8.04D-01 SS= 1.41D+00 RLast= 1.60D-02 DXNew= 4.0206D+00 4.8082D-02 Trust test= 8.04D-01 RLast= 1.60D-02 DXMaxT set to 2.39D+00 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00196 0.00237 0.00318 0.01256 0.01843 Eigenvalues --- 0.02681 0.02684 0.02755 0.03902 0.03998 Eigenvalues --- 0.04801 0.05219 0.05357 0.08532 0.09116 Eigenvalues --- 0.12727 0.13270 0.14656 0.15999 0.16000 Eigenvalues --- 0.16000 0.16011 0.16390 0.20552 0.21984 Eigenvalues --- 0.22002 0.22275 0.26866 0.28519 0.30496 Eigenvalues --- 0.36505 0.37155 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37389 0.37798 Eigenvalues --- 0.53932 0.58259 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-1.33768194D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.82060 0.15434 0.02167 0.00339 Iteration 1 RMS(Cart)= 0.00091048 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03100 0.00001 0.00001 0.00001 0.00002 2.03103 R2 2.02850 0.00000 -0.00002 0.00003 0.00001 2.02851 R3 2.48778 -0.00007 0.00002 -0.00018 -0.00016 2.48762 R4 2.03268 0.00003 0.00001 0.00006 0.00007 2.03275 R5 2.85320 0.00001 -0.00003 0.00003 0.00000 2.85320 R6 2.04965 0.00000 -0.00002 0.00001 -0.00001 2.04964 R7 2.05072 0.00002 -0.00005 0.00012 0.00007 2.05079 R8 2.93908 -0.00006 0.00034 -0.00047 -0.00013 2.93895 R9 2.05071 0.00002 -0.00005 0.00012 0.00008 2.05079 R10 2.04965 0.00000 -0.00002 0.00001 -0.00001 2.04964 R11 2.85319 0.00001 -0.00004 0.00005 0.00001 2.85320 R12 2.03268 0.00003 0.00001 0.00006 0.00007 2.03275 R13 2.48777 -0.00007 0.00002 -0.00017 -0.00015 2.48762 R14 2.03100 0.00001 0.00001 0.00002 0.00003 2.03102 R15 2.02850 0.00000 -0.00002 0.00003 0.00001 2.02851 A1 2.02974 -0.00003 0.00002 -0.00022 -0.00020 2.02954 A2 2.12673 -0.00001 -0.00004 -0.00002 -0.00006 2.12667 A3 2.12671 0.00004 0.00002 0.00024 0.00026 2.12697 A4 2.08607 0.00003 0.00007 0.00007 0.00014 2.08621 A5 2.17166 0.00000 -0.00006 0.00009 0.00003 2.17169 A6 2.02542 -0.00002 -0.00001 -0.00017 -0.00018 2.02524 A7 1.90995 0.00005 0.00018 0.00008 0.00026 1.91020 A8 1.91728 0.00005 0.00014 0.00015 0.00029 1.91758 A9 1.96193 -0.00011 -0.00022 -0.00015 -0.00037 1.96157 A10 1.88406 -0.00002 0.00017 -0.00018 -0.00001 1.88405 A11 1.89844 0.00002 -0.00014 0.00013 -0.00001 1.89843 A12 1.89044 0.00001 -0.00012 -0.00003 -0.00015 1.89030 A13 1.89045 0.00001 -0.00012 -0.00004 -0.00016 1.89029 A14 1.89844 0.00002 -0.00014 0.00013 -0.00001 1.89843 A15 1.96194 -0.00011 -0.00022 -0.00016 -0.00038 1.96156 A16 1.88406 -0.00002 0.00016 -0.00018 -0.00001 1.88405 A17 1.91726 0.00005 0.00015 0.00017 0.00032 1.91758 A18 1.90995 0.00005 0.00018 0.00007 0.00025 1.91020 A19 2.02542 -0.00002 -0.00002 -0.00016 -0.00018 2.02524 A20 2.17166 0.00000 -0.00005 0.00008 0.00003 2.17169 A21 2.08607 0.00003 0.00007 0.00008 0.00015 2.08621 A22 2.12672 -0.00001 -0.00004 -0.00002 -0.00006 2.12667 A23 2.12671 0.00004 0.00002 0.00025 0.00026 2.12697 A24 2.02975 -0.00003 0.00002 -0.00022 -0.00021 2.02954 D1 3.13367 0.00000 -0.00023 0.00035 0.00011 3.13378 D2 -0.01759 0.00000 -0.00002 0.00004 0.00002 -0.01756 D3 -0.00440 0.00002 0.00002 0.00050 0.00053 -0.00388 D4 3.12753 0.00002 0.00024 0.00020 0.00044 3.12796 D5 0.20148 -0.00002 -0.00056 0.00060 0.00004 0.20152 D6 2.26702 0.00002 -0.00017 0.00052 0.00035 2.26737 D7 -1.90987 -0.00001 -0.00037 0.00049 0.00012 -1.90975 D8 -2.94947 -0.00002 -0.00036 0.00031 -0.00005 -2.94952 D9 -0.88393 0.00002 0.00004 0.00023 0.00027 -0.88367 D10 1.22237 -0.00001 -0.00016 0.00020 0.00004 1.22240 D11 1.00987 0.00001 0.00048 0.00042 0.00089 1.01076 D12 3.05344 0.00000 0.00053 0.00026 0.00078 3.05422 D13 -1.11179 0.00001 0.00051 0.00033 0.00084 -1.11095 D14 -1.10807 0.00000 0.00049 0.00033 0.00082 -1.10726 D15 0.93549 0.00000 0.00054 0.00017 0.00071 0.93620 D16 3.05345 0.00000 0.00053 0.00024 0.00077 3.05422 D17 3.13155 0.00001 0.00043 0.00049 0.00092 3.13247 D18 -1.10807 0.00000 0.00048 0.00033 0.00081 -1.10726 D19 1.00989 0.00001 0.00047 0.00040 0.00087 1.01076 D20 1.22226 0.00000 -0.00019 0.00041 0.00022 1.22248 D21 -1.90975 -0.00001 -0.00049 0.00044 -0.00005 -1.90980 D22 -0.88404 0.00003 0.00001 0.00044 0.00045 -0.88359 D23 2.26714 0.00002 -0.00029 0.00047 0.00018 2.26732 D24 -2.94956 -0.00002 -0.00039 0.00052 0.00013 -2.94944 D25 0.20161 -0.00002 -0.00069 0.00054 -0.00014 0.20147 D26 -0.01762 0.00000 0.00000 0.00006 0.00007 -0.01755 D27 3.12732 0.00003 0.00032 0.00044 0.00076 3.12809 D28 3.13386 -0.00001 -0.00030 0.00009 -0.00021 3.13366 D29 -0.00438 0.00002 0.00002 0.00047 0.00049 -0.00389 Item Value Threshold Converged? Maximum Force 0.000111 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.002452 0.001800 NO RMS Displacement 0.000911 0.001200 YES Predicted change in Energy=-1.638400D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.721646 2.473178 -1.339473 2 1 0 -3.311969 1.763495 -2.034923 3 1 0 -4.641382 2.945270 -1.628412 4 6 0 -3.126224 2.751091 -0.198803 5 1 0 -3.565609 3.473171 0.466505 6 6 0 -1.842697 2.110635 0.272389 7 1 0 -1.393747 1.557418 -0.545413 8 1 0 -1.140230 2.877352 0.582892 9 6 0 -2.068187 1.141698 1.467811 10 1 0 -2.777769 0.380342 1.160308 11 1 0 -1.129880 0.649763 1.700158 12 6 0 -2.580135 1.853948 2.696736 13 1 0 -3.589096 2.222958 2.642678 14 6 0 -1.875498 2.049517 3.791328 15 1 0 -0.867030 1.690735 3.888296 16 1 0 -2.277290 2.572938 4.638006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074772 0.000000 3 H 1.073439 1.824605 0.000000 4 C 1.316393 2.093127 2.092174 0.000000 5 H 2.070239 3.040471 2.413430 1.075683 0.000000 6 C 2.501997 2.757346 3.484580 1.509851 2.205133 7 H 2.624550 2.437352 3.694071 2.132246 3.067747 8 H 3.243848 3.579118 4.141563 2.138027 2.500201 9 C 3.519604 3.768657 4.411440 2.546997 2.946295 10 H 3.394079 3.522497 4.222425 2.754824 3.266136 11 H 4.391065 4.466850 5.355313 3.465115 3.927634 12 C 4.239986 4.788774 4.913922 3.080134 2.926939 13 H 3.992206 4.708276 4.457718 2.926977 2.509844 14 C 5.469266 6.007534 6.150290 4.240008 3.992207 15 H 6.007547 6.408397 6.801004 4.788809 4.708297 16 H 6.150315 6.801011 6.707873 4.913975 4.457758 6 7 8 9 10 6 C 0.000000 7 H 1.084622 0.000000 8 H 1.085231 1.754869 0.000000 9 C 1.555223 2.163507 2.157934 0.000000 10 H 2.157932 2.492089 3.041381 1.085231 0.000000 11 H 2.163511 2.436402 2.492096 1.084622 1.754869 12 C 2.546991 3.465109 2.754817 1.509850 2.138033 13 H 2.946320 3.927649 3.266175 2.205131 2.500181 14 C 3.519623 4.391078 3.394111 2.501998 3.243841 15 H 3.768690 4.466876 3.522555 2.757348 3.579102 16 H 4.411487 5.355349 4.222503 3.484582 4.141538 11 12 13 14 15 11 H 0.000000 12 C 2.132245 0.000000 13 H 3.067741 1.075683 0.000000 14 C 2.624547 1.316394 2.070241 0.000000 15 H 2.437347 2.093128 3.040472 1.074772 0.000000 16 H 3.694064 2.092174 2.413432 1.073439 1.824605 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.727515 -0.366329 0.197125 2 1 0 3.166872 0.570537 0.487610 3 1 0 3.337504 -1.239343 0.331404 4 6 0 1.510628 -0.438484 -0.299736 5 1 0 1.110256 -1.395276 -0.584944 6 6 0 0.597615 0.747659 -0.497530 7 1 0 1.162310 1.664115 -0.364742 8 1 0 0.200365 0.742977 -1.507430 9 6 0 -0.597607 0.747640 0.497538 10 1 0 -0.200355 0.742921 1.507437 11 1 0 -1.162305 1.664100 0.364789 12 6 0 -1.510616 -0.438497 0.299690 13 1 0 -1.110266 -1.395290 0.584927 14 6 0 -2.727524 -0.366319 -0.197118 15 1 0 -3.166899 0.570562 -0.487526 16 1 0 -3.337549 -1.239318 -0.331336 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9365930 1.6563941 1.5527244 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.4696204587 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.691530349 A.U. after 13 cycles Convg = 0.5665D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009756 0.000000410 -0.000024986 2 1 0.000002530 -0.000000665 -0.000005749 3 1 0.000000953 -0.000009101 0.000002510 4 6 -0.000001437 0.000014928 0.000028209 5 1 0.000007200 0.000003857 0.000001486 6 6 0.000016654 0.000006732 -0.000015238 7 1 -0.000000082 0.000001852 -0.000001551 8 1 -0.000008904 0.000000933 -0.000006421 9 6 0.000004867 -0.000017095 0.000004656 10 1 0.000000332 0.000005765 0.000011130 11 1 -0.000000758 -0.000000274 0.000001217 12 6 -0.000030891 -0.000004504 -0.000011163 13 1 -0.000001290 -0.000002229 -0.000004732 14 6 0.000007403 -0.000006361 0.000026052 15 1 0.000005035 -0.000000899 0.000001800 16 1 0.000008143 0.000006650 -0.000007220 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030891 RMS 0.000010421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000029552 RMS 0.000007556 Search for a local minimum. Step number 10 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 DE= -1.44D-07 DEPred=-1.64D-07 R= 8.80D-01 Trust test= 8.80D-01 RLast= 3.01D-03 DXMaxT set to 2.39D+00 ITU= 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00197 0.00237 0.00318 0.01266 0.01849 Eigenvalues --- 0.02681 0.02685 0.02959 0.03963 0.04001 Eigenvalues --- 0.04823 0.05265 0.05358 0.08700 0.09112 Eigenvalues --- 0.12727 0.13375 0.13972 0.15785 0.16000 Eigenvalues --- 0.16000 0.16000 0.16414 0.21242 0.21980 Eigenvalues --- 0.22004 0.22330 0.26674 0.28519 0.31983 Eigenvalues --- 0.36568 0.37150 0.37228 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37238 0.37512 0.37677 Eigenvalues --- 0.53934 0.60526 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-7.54694769D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.81635 0.14438 0.02956 0.00810 0.00162 Iteration 1 RMS(Cart)= 0.00010007 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03103 0.00001 0.00000 0.00001 0.00001 2.03104 R2 2.02851 -0.00001 -0.00001 -0.00001 -0.00001 2.02849 R3 2.48762 0.00003 0.00003 0.00001 0.00004 2.48767 R4 2.03275 0.00000 -0.00001 0.00001 0.00000 2.03275 R5 2.85320 0.00000 -0.00001 0.00002 0.00001 2.85322 R6 2.04964 0.00000 -0.00001 0.00000 0.00000 2.04963 R7 2.05079 -0.00001 -0.00003 0.00001 -0.00002 2.05077 R8 2.93895 0.00003 0.00012 -0.00001 0.00011 2.93905 R9 2.05079 -0.00001 -0.00003 0.00001 -0.00002 2.05077 R10 2.04964 0.00000 -0.00001 0.00000 -0.00001 2.04963 R11 2.85320 0.00000 -0.00001 0.00002 0.00001 2.85322 R12 2.03275 0.00000 -0.00001 0.00001 0.00000 2.03275 R13 2.48762 0.00003 0.00003 0.00001 0.00004 2.48767 R14 2.03102 0.00001 0.00000 0.00001 0.00001 2.03104 R15 2.02851 -0.00001 -0.00001 -0.00001 -0.00001 2.02849 A1 2.02954 0.00000 0.00004 -0.00006 -0.00002 2.02952 A2 2.12667 0.00000 0.00000 0.00000 -0.00001 2.12666 A3 2.12697 0.00000 -0.00004 0.00006 0.00002 2.12699 A4 2.08621 0.00001 -0.00001 0.00007 0.00006 2.08627 A5 2.17169 -0.00001 -0.00002 -0.00002 -0.00004 2.17165 A6 2.02524 0.00000 0.00003 -0.00005 -0.00002 2.02523 A7 1.91020 0.00000 -0.00001 0.00002 0.00002 1.91022 A8 1.91758 -0.00001 -0.00001 -0.00002 -0.00004 1.91754 A9 1.96157 0.00000 0.00001 -0.00004 -0.00003 1.96154 A10 1.88405 0.00000 0.00004 -0.00003 0.00001 1.88406 A11 1.89843 0.00000 -0.00003 0.00005 0.00002 1.89844 A12 1.89030 0.00001 -0.00001 0.00003 0.00002 1.89032 A13 1.89029 0.00001 -0.00001 0.00003 0.00003 1.89032 A14 1.89843 0.00000 -0.00003 0.00004 0.00001 1.89844 A15 1.96156 0.00000 0.00002 -0.00003 -0.00002 1.96154 A16 1.88405 0.00000 0.00004 -0.00003 0.00001 1.88406 A17 1.91758 -0.00001 -0.00002 -0.00003 -0.00005 1.91754 A18 1.91020 0.00000 -0.00001 0.00002 0.00002 1.91022 A19 2.02524 0.00000 0.00003 -0.00004 -0.00001 2.02523 A20 2.17169 -0.00001 -0.00002 -0.00003 -0.00004 2.17165 A21 2.08621 0.00001 -0.00001 0.00007 0.00006 2.08627 A22 2.12667 0.00000 0.00000 0.00000 -0.00001 2.12666 A23 2.12697 0.00000 -0.00004 0.00006 0.00003 2.12699 A24 2.02954 0.00000 0.00004 -0.00006 -0.00002 2.02953 D1 3.13378 0.00000 -0.00006 -0.00009 -0.00015 3.13363 D2 -0.01756 0.00000 -0.00002 -0.00003 -0.00004 -0.01761 D3 -0.00388 -0.00001 -0.00009 -0.00012 -0.00021 -0.00409 D4 3.12796 -0.00001 -0.00005 -0.00005 -0.00010 3.12786 D5 0.20152 0.00000 -0.00006 -0.00003 -0.00009 0.20143 D6 2.26737 0.00000 -0.00002 -0.00007 -0.00009 2.26728 D7 -1.90975 0.00000 -0.00003 -0.00008 -0.00011 -1.90985 D8 -2.94952 0.00000 -0.00002 0.00003 0.00001 -2.94950 D9 -0.88367 0.00000 0.00002 -0.00001 0.00001 -0.88365 D10 1.22240 0.00000 0.00001 -0.00001 0.00000 1.22240 D11 1.01076 0.00000 -0.00007 0.00003 -0.00004 1.01072 D12 3.05422 0.00000 -0.00003 0.00003 0.00000 3.05421 D13 -1.11095 0.00000 -0.00005 0.00006 0.00001 -1.11094 D14 -1.10726 0.00000 -0.00005 -0.00001 -0.00005 -1.10731 D15 0.93620 0.00000 -0.00001 0.00000 -0.00002 0.93618 D16 3.05422 0.00000 -0.00003 0.00003 0.00000 3.05422 D17 3.13247 -0.00001 -0.00008 -0.00001 -0.00009 3.13238 D18 -1.10726 0.00000 -0.00005 -0.00001 -0.00005 -1.10731 D19 1.01076 0.00000 -0.00006 0.00003 -0.00003 1.01072 D20 1.22248 0.00000 -0.00003 -0.00011 -0.00014 1.22233 D21 -1.90980 0.00000 -0.00002 0.00000 -0.00002 -1.90982 D22 -0.88359 0.00000 -0.00002 -0.00011 -0.00013 -0.88372 D23 2.26732 0.00000 -0.00001 0.00000 -0.00001 2.26731 D24 -2.94944 0.00000 -0.00006 -0.00007 -0.00013 -2.94957 D25 0.20147 0.00000 -0.00005 0.00005 -0.00001 0.20146 D26 -0.01755 0.00000 -0.00002 -0.00005 -0.00007 -0.01762 D27 3.12809 -0.00001 -0.00009 -0.00022 -0.00032 3.12777 D28 3.13366 0.00000 -0.00001 0.00007 0.00006 3.13371 D29 -0.00389 -0.00001 -0.00008 -0.00011 -0.00019 -0.00408 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000337 0.001800 YES RMS Displacement 0.000100 0.001200 YES Predicted change in Energy=-9.821549D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0748 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0734 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3164 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0757 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5099 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0846 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0852 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5552 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0852 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0846 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5099 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0757 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3164 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0748 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0734 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.2842 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.849 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.8664 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.5312 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.4287 -DE/DX = 0.0 ! ! A6 A(5,4,6) 116.038 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.4466 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.8691 -DE/DX = 0.0 ! ! A9 A(4,6,9) 112.3894 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.9481 -DE/DX = 0.0 ! ! A11 A(7,6,9) 108.7718 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.306 -DE/DX = 0.0 ! ! A13 A(6,9,10) 108.3059 -DE/DX = 0.0 ! ! A14 A(6,9,11) 108.772 -DE/DX = 0.0 ! ! A15 A(6,9,12) 112.3891 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.9479 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.8695 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.4466 -DE/DX = 0.0 ! ! A19 A(9,12,13) 116.0378 -DE/DX = 0.0 ! ! A20 A(9,12,14) 124.4288 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.5313 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.849 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.8663 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.2843 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 179.5523 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -1.0063 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.2222 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 179.2191 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 11.5463 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 129.9106 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) -109.4205 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) -168.9948 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) -50.6304 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) 70.0385 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) 57.9123 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) 174.9938 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) -63.6529 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) -63.4411 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) 53.6404 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) 174.9937 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) 179.4772 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) -63.4412 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) 57.9121 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) 70.0429 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) -109.4236 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -50.6259 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) 129.9076 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -168.9903 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 11.5432 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) -1.0055 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) 179.2261 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 179.5454 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) -0.223 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.721646 2.473178 -1.339473 2 1 0 -3.311969 1.763495 -2.034923 3 1 0 -4.641382 2.945270 -1.628412 4 6 0 -3.126224 2.751091 -0.198803 5 1 0 -3.565609 3.473171 0.466505 6 6 0 -1.842697 2.110635 0.272389 7 1 0 -1.393747 1.557418 -0.545413 8 1 0 -1.140230 2.877352 0.582892 9 6 0 -2.068187 1.141698 1.467811 10 1 0 -2.777769 0.380342 1.160308 11 1 0 -1.129880 0.649763 1.700158 12 6 0 -2.580135 1.853948 2.696736 13 1 0 -3.589096 2.222958 2.642678 14 6 0 -1.875498 2.049517 3.791328 15 1 0 -0.867030 1.690735 3.888296 16 1 0 -2.277290 2.572938 4.638006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074772 0.000000 3 H 1.073439 1.824605 0.000000 4 C 1.316393 2.093127 2.092174 0.000000 5 H 2.070239 3.040471 2.413430 1.075683 0.000000 6 C 2.501997 2.757346 3.484580 1.509851 2.205133 7 H 2.624550 2.437352 3.694071 2.132246 3.067747 8 H 3.243848 3.579118 4.141563 2.138027 2.500201 9 C 3.519604 3.768657 4.411440 2.546997 2.946295 10 H 3.394079 3.522497 4.222425 2.754824 3.266136 11 H 4.391065 4.466850 5.355313 3.465115 3.927634 12 C 4.239986 4.788774 4.913922 3.080134 2.926939 13 H 3.992206 4.708276 4.457718 2.926977 2.509844 14 C 5.469266 6.007534 6.150290 4.240008 3.992207 15 H 6.007547 6.408397 6.801004 4.788809 4.708297 16 H 6.150315 6.801011 6.707873 4.913975 4.457758 6 7 8 9 10 6 C 0.000000 7 H 1.084622 0.000000 8 H 1.085231 1.754869 0.000000 9 C 1.555223 2.163507 2.157934 0.000000 10 H 2.157932 2.492089 3.041381 1.085231 0.000000 11 H 2.163511 2.436402 2.492096 1.084622 1.754869 12 C 2.546991 3.465109 2.754817 1.509850 2.138033 13 H 2.946320 3.927649 3.266175 2.205131 2.500181 14 C 3.519623 4.391078 3.394111 2.501998 3.243841 15 H 3.768690 4.466876 3.522555 2.757348 3.579102 16 H 4.411487 5.355349 4.222503 3.484582 4.141538 11 12 13 14 15 11 H 0.000000 12 C 2.132245 0.000000 13 H 3.067741 1.075683 0.000000 14 C 2.624547 1.316394 2.070241 0.000000 15 H 2.437347 2.093128 3.040472 1.074772 0.000000 16 H 3.694064 2.092174 2.413432 1.073439 1.824605 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.727515 -0.366329 0.197125 2 1 0 3.166872 0.570537 0.487610 3 1 0 3.337504 -1.239343 0.331404 4 6 0 1.510628 -0.438484 -0.299736 5 1 0 1.110256 -1.395276 -0.584944 6 6 0 0.597615 0.747659 -0.497530 7 1 0 1.162310 1.664115 -0.364742 8 1 0 0.200365 0.742977 -1.507430 9 6 0 -0.597607 0.747640 0.497538 10 1 0 -0.200355 0.742921 1.507437 11 1 0 -1.162305 1.664100 0.364789 12 6 0 -1.510616 -0.438497 0.299690 13 1 0 -1.110266 -1.395290 0.584927 14 6 0 -2.727524 -0.366319 -0.197118 15 1 0 -3.166899 0.570562 -0.487526 16 1 0 -3.337549 -1.239318 -0.331336 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9365930 1.6563941 1.5527244 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17194 -11.17194 -11.16801 -11.16784 -11.15785 Alpha occ. eigenvalues -- -11.15785 -1.09951 -1.05163 -0.97619 -0.86652 Alpha occ. eigenvalues -- -0.77538 -0.73716 -0.65879 -0.64044 -0.61206 Alpha occ. eigenvalues -- -0.56500 -0.55840 -0.53462 -0.50902 -0.47433 Alpha occ. eigenvalues -- -0.45904 -0.37323 -0.35205 Alpha virt. eigenvalues -- 0.18513 0.18929 0.28324 0.29464 0.31106 Alpha virt. eigenvalues -- 0.32003 0.33533 0.34623 0.36225 0.37544 Alpha virt. eigenvalues -- 0.38048 0.39774 0.45089 0.49785 0.52815 Alpha virt. eigenvalues -- 0.58398 0.61658 0.85083 0.89120 0.94310 Alpha virt. eigenvalues -- 0.94646 0.98749 1.01038 1.02239 1.03410 Alpha virt. eigenvalues -- 1.09214 1.09387 1.11379 1.11963 1.13218 Alpha virt. eigenvalues -- 1.19802 1.20945 1.28289 1.30803 1.33161 Alpha virt. eigenvalues -- 1.34871 1.37780 1.39428 1.41409 1.43201 Alpha virt. eigenvalues -- 1.43666 1.45674 1.63144 1.64856 1.67813 Alpha virt. eigenvalues -- 1.72746 1.76914 1.99123 2.09023 2.35754 Alpha virt. eigenvalues -- 2.49758 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.196566 0.399741 0.396489 0.541308 -0.041789 -0.081026 2 H 0.399741 0.469886 -0.021691 -0.054867 0.002280 -0.001877 3 H 0.396489 -0.021691 0.466162 -0.051313 -0.001998 0.002588 4 C 0.541308 -0.054867 -0.051313 5.292922 0.398319 0.269569 5 H -0.041789 0.002280 -0.001998 0.398319 0.454065 -0.038319 6 C -0.081026 -0.001877 0.002588 0.269569 -0.038319 5.452961 7 H 0.001129 0.002309 0.000060 -0.050739 0.002159 0.391617 8 H 0.001476 0.000056 -0.000060 -0.046022 -0.000703 0.382236 9 C 0.000616 0.000052 -0.000067 -0.089724 -0.000600 0.249665 10 H 0.001359 0.000085 -0.000012 -0.000136 0.000242 -0.048035 11 H -0.000035 -0.000002 0.000001 0.003777 -0.000032 -0.039396 12 C 0.000114 0.000000 0.000002 0.000235 0.001727 -0.089726 13 H 0.000110 0.000000 -0.000002 0.001727 0.000275 -0.000600 14 C 0.000000 0.000000 0.000000 0.000114 0.000110 0.000616 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000052 16 H 0.000000 0.000000 0.000000 0.000002 -0.000002 -0.000067 7 8 9 10 11 12 1 C 0.001129 0.001476 0.000616 0.001359 -0.000035 0.000114 2 H 0.002309 0.000056 0.000052 0.000085 -0.000002 0.000000 3 H 0.000060 -0.000060 -0.000067 -0.000012 0.000001 0.000002 4 C -0.050739 -0.046022 -0.089724 -0.000136 0.003777 0.000235 5 H 0.002159 -0.000703 -0.000600 0.000242 -0.000032 0.001727 6 C 0.391617 0.382236 0.249665 -0.048035 -0.039396 -0.089726 7 H 0.496410 -0.022053 -0.039396 -0.000592 -0.002239 0.003777 8 H -0.022053 0.503028 -0.048035 0.003402 -0.000592 -0.000136 9 C -0.039396 -0.048035 5.452961 0.382237 0.391618 0.269567 10 H -0.000592 0.003402 0.382237 0.503026 -0.022053 -0.046021 11 H -0.002239 -0.000592 0.391618 -0.022053 0.496409 -0.050739 12 C 0.003777 -0.000136 0.269567 -0.046021 -0.050739 5.292924 13 H -0.000032 0.000242 -0.038319 -0.000703 0.002159 0.398319 14 C -0.000035 0.001359 -0.081025 0.001475 0.001129 0.541309 15 H -0.000002 0.000085 -0.001877 0.000056 0.002309 -0.054867 16 H 0.000001 -0.000012 0.002588 -0.000060 0.000060 -0.051313 13 14 15 16 1 C 0.000110 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H -0.000002 0.000000 0.000000 0.000000 4 C 0.001727 0.000114 0.000000 0.000002 5 H 0.000275 0.000110 0.000000 -0.000002 6 C -0.000600 0.000616 0.000052 -0.000067 7 H -0.000032 -0.000035 -0.000002 0.000001 8 H 0.000242 0.001359 0.000085 -0.000012 9 C -0.038319 -0.081025 -0.001877 0.002588 10 H -0.000703 0.001475 0.000056 -0.000060 11 H 0.002159 0.001129 0.002309 0.000060 12 C 0.398319 0.541309 -0.054867 -0.051313 13 H 0.454064 -0.041788 0.002280 -0.001998 14 C -0.041788 5.196564 0.399741 0.396489 15 H 0.002280 0.399741 0.469886 -0.021691 16 H -0.001998 0.396489 -0.021691 0.466161 Mulliken atomic charges: 1 1 C -0.416057 2 H 0.204028 3 H 0.209841 4 C -0.215172 5 H 0.224265 6 C -0.450260 7 H 0.217625 8 H 0.225730 9 C -0.450261 10 H 0.225730 11 H 0.217626 12 C -0.215172 13 H 0.224265 14 C -0.416058 15 H 0.204028 16 H 0.209842 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.002188 4 C 0.009093 6 C -0.006905 9 C -0.006905 12 C 0.009093 14 C -0.002188 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 815.8418 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.1281 Z= 0.0002 Tot= 0.1281 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.8384 YY= -36.5658 ZZ= -41.5246 XY= 0.0000 XZ= 2.1781 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1379 YY= 2.4105 ZZ= -2.5484 XY= 0.0000 XZ= 2.1781 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0020 YYY= -1.6802 ZZZ= 0.0003 XYY= -0.0001 XXY= -0.4907 XXZ= 0.0014 XZZ= 0.0003 YZZ= 1.2953 YYZ= 0.0003 XYZ= 0.7506 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -854.3619 YYYY= -147.3046 ZZZZ= -92.3584 XXXY= 0.0001 XXXZ= 35.2003 YYYX= -0.0003 YYYZ= -0.0001 ZZZX= 2.2370 ZZZY= -0.0002 XXYY= -156.3695 XXZZ= -180.4155 YYZZ= -42.7015 XXYZ= -0.0006 YYXZ= 1.9357 ZZXY= -0.0001 N-N= 2.164696204587D+02 E-N=-9.711264826716D+02 KE= 2.312817731889D+02 1|1|UNPC-CHWS-278|FOpt|RHF|3-21G|C6H10|SB5009|14-Feb-2012|0||# opt hf/ 3-21g geom=connectivity||Title Card Required||0,1|C,-3.7216460429,2.47 31780613,-1.3394734272|H,-3.3119692764,1.7634949858,-2.0349230603|H,-4 .6413823714,2.9452697492,-1.6284120333|C,-3.126224085,2.7510908814,-0. 1988033727|H,-3.5656085615,3.4731710989,0.4665046505|C,-1.8426965504,2 .1106346706,0.2723886335|H,-1.3937466113,1.5574181058,-0.5454129752|H, -1.1402300929,2.8773516158,0.5828917675|C,-2.0681866903,1.1416980472,1 .4678110108|H,-2.7777685284,0.3803421932,1.1603081112|H,-1.1298796358, 0.6497632868,1.7001581582|C,-2.5801351559,1.8539482625,2.6967359779|H, -3.5890963432,2.2229579653,2.6426782445|C,-1.875497728,2.0495174732,3. 7913279701|H,-0.8670300658,1.690734564,3.8882960253|H,-2.2772903108,2. 5729382789,4.6380063493||Version=IA32W-G09RevB.01|State=1-A|HF=-231.69 15303|RMSD=5.665e-009|RMSF=1.042e-005|Dipole=0.0381301,-0.0288014,-0.0 160713|Quadrupole=0.9518112,-1.0163633,0.0645521,-1.4114404,0.5282976, 1.6689731|PG=C01 [X(C6H10)]||@ AN OPTIMIST IS A GUY THAT HAS NEVER HAD MUCH EXPERIENCE (CERTAIN MAXIMS OF ARCHY -- DON MARQUIS) Job cpu time: 0 days 0 hours 0 minutes 38.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 14 17:33:50 2012.