Entering Link 1 = C:\G09W\l1.exe PID= 2264. 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 08-Dec-2011 ****************************************** %mem=250MB %chk=\\icfs7.cc.ic.ac.uk\jm3109\compmod3\Cope\jmgau3.chk -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.13144 -0.48569 -0.06845 H -0.40926 -1.2691 -0.1666 C -0.67828 0.98601 -0.08652 H -1.34657 1.57232 0.50891 H -0.68546 1.34908 -1.09302 C 0.74704 1.09133 0.48703 H 1.0619 2.11388 0.47447 H 0.75422 0.72827 1.49352 C -2.4449 -0.78858 0.07178 H -3.16708 -0.00518 0.16993 H -2.75976 -1.81113 0.08434 C 1.70888 0.24749 -0.36994 H 2.20619 0.68917 -1.20809 C 1.92542 -1.0545 -0.06253 H 2.5937 -1.64081 -0.65795 H 1.4281 -1.49618 0.77563 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) 1.54 estimate D2E/DX2 ! ! R3 R(1,9) 1.3552 estimate D2E/DX2 ! ! R4 R(3,4) 1.07 estimate D2E/DX2 ! ! R5 R(3,5) 1.07 estimate D2E/DX2 ! ! R6 R(3,6) 1.54 estimate D2E/DX2 ! ! R7 R(6,7) 1.07 estimate D2E/DX2 ! ! R8 R(6,8) 1.07 estimate D2E/DX2 ! ! R9 R(6,12) 1.54 estimate D2E/DX2 ! ! R10 R(9,10) 1.07 estimate D2E/DX2 ! ! R11 R(9,11) 1.07 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) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,9) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,9) 120.0 estimate D2E/DX2 ! ! A4 A(1,3,4) 109.4712 estimate D2E/DX2 ! ! A5 A(1,3,5) 109.4712 estimate D2E/DX2 ! ! A6 A(1,3,6) 109.4712 estimate D2E/DX2 ! ! A7 A(4,3,5) 109.4712 estimate D2E/DX2 ! ! A8 A(4,3,6) 109.4712 estimate D2E/DX2 ! ! A9 A(5,3,6) 109.4712 estimate D2E/DX2 ! ! A10 A(3,6,7) 109.4712 estimate D2E/DX2 ! ! A11 A(3,6,8) 109.4712 estimate D2E/DX2 ! ! A12 A(3,6,12) 109.4712 estimate D2E/DX2 ! ! A13 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A14 A(7,6,12) 109.4712 estimate D2E/DX2 ! ! A15 A(8,6,12) 109.4712 estimate D2E/DX2 ! ! A16 A(1,9,10) 120.0 estimate D2E/DX2 ! ! A17 A(1,9,11) 120.0 estimate D2E/DX2 ! ! A18 A(10,9,11) 120.0 estimate D2E/DX2 ! ! A19 A(6,12,13) 120.0 estimate D2E/DX2 ! ! A20 A(6,12,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A22 A(12,14,15) 120.0 estimate D2E/DX2 ! ! A23 A(12,14,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,3,4) -150.0 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 90.0 estimate D2E/DX2 ! ! D3 D(2,1,3,6) -30.0 estimate D2E/DX2 ! ! D4 D(9,1,3,4) 30.0 estimate D2E/DX2 ! ! D5 D(9,1,3,5) -90.0 estimate D2E/DX2 ! ! D6 D(9,1,3,6) 150.0 estimate D2E/DX2 ! ! D7 D(2,1,9,10) 180.0 estimate D2E/DX2 ! ! D8 D(2,1,9,11) -0.0001 estimate D2E/DX2 ! ! D9 D(3,1,9,10) 0.0 estimate D2E/DX2 ! ! D10 D(3,1,9,11) 179.9999 estimate D2E/DX2 ! ! D11 D(1,3,6,7) 180.0 estimate D2E/DX2 ! ! D12 D(1,3,6,8) -60.0 estimate D2E/DX2 ! ! D13 D(1,3,6,12) 60.0 estimate D2E/DX2 ! ! D14 D(4,3,6,7) -60.0 estimate D2E/DX2 ! ! D15 D(4,3,6,8) 60.0 estimate D2E/DX2 ! ! D16 D(4,3,6,12) 180.0 estimate D2E/DX2 ! ! D17 D(5,3,6,7) 60.0 estimate D2E/DX2 ! ! D18 D(5,3,6,8) -180.0 estimate D2E/DX2 ! ! D19 D(5,3,6,12) -60.0 estimate D2E/DX2 ! ! D20 D(3,6,12,13) 90.0 estimate D2E/DX2 ! ! D21 D(3,6,12,14) -90.0 estimate D2E/DX2 ! ! D22 D(7,6,12,13) -30.0 estimate D2E/DX2 ! ! D23 D(7,6,12,14) 150.0 estimate D2E/DX2 ! ! D24 D(8,6,12,13) -150.0 estimate D2E/DX2 ! ! D25 D(8,6,12,14) 30.0 estimate D2E/DX2 ! ! D26 D(6,12,14,15) 179.9999 estimate D2E/DX2 ! ! D27 D(6,12,14,16) -0.0001 estimate D2E/DX2 ! ! D28 D(13,12,14,15) -0.0001 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 179.9999 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.131443 -0.485692 -0.068445 2 1 0 -0.409262 -1.269095 -0.166598 3 6 0 -0.678282 0.986014 -0.086523 4 1 0 -1.346569 1.572322 0.508905 5 1 0 -0.685457 1.349078 -1.093019 6 6 0 0.747042 1.091334 0.487029 7 1 0 1.061901 2.113883 0.474468 8 1 0 0.754217 0.728270 1.493524 9 6 0 -2.444898 -0.788580 0.071778 10 1 0 -3.167079 -0.005177 0.169932 11 1 0 -2.759757 -1.811129 0.084337 12 6 0 1.708876 0.247489 -0.369943 13 1 0 2.206193 0.689167 -1.208093 14 6 0 1.925416 -1.054499 -0.062525 15 1 0 2.593703 -1.640807 -0.657954 16 1 0 1.428099 -1.496177 0.775626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 C 1.540000 2.272510 0.000000 4 H 2.148263 3.067328 1.070000 0.000000 5 H 2.148263 2.790944 1.070000 1.747303 0.000000 6 C 2.514809 2.708485 1.540000 2.148263 2.148263 7 H 3.444314 3.744306 2.148263 2.468846 2.468846 8 H 2.732978 2.845902 2.148263 2.468846 3.024610 9 C 1.355200 2.105120 2.509019 2.640315 3.003658 10 H 2.105120 3.052261 2.691159 2.432624 3.096368 11 H 2.105120 2.425200 3.490808 3.691219 3.959266 12 C 2.948875 2.613022 2.514809 3.444314 2.732978 13 H 3.717379 3.429302 3.109057 4.043534 2.968226 14 C 3.109335 2.346829 3.308098 4.234691 3.695370 15 H 3.944430 3.065518 4.234691 5.216465 4.458877 16 H 2.878332 2.077318 3.367701 4.145553 4.006797 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 3.727598 4.569911 3.815302 0.000000 10 H 4.077159 4.739981 4.203142 1.070000 0.000000 11 H 4.569911 5.492084 4.558768 1.070000 1.853294 12 C 1.540000 2.148263 2.148263 4.303765 4.912254 13 H 2.272510 2.483995 3.067328 5.045241 5.590449 14 C 2.509019 3.327561 2.640315 4.380456 5.204673 15 H 3.490808 4.210284 3.691219 5.162005 6.045435 16 H 2.691159 3.641061 2.432624 3.999525 4.868841 11 12 13 14 15 11 H 0.000000 12 C 4.940947 0.000000 13 H 5.708110 1.070000 0.000000 14 C 4.748148 1.355200 2.105120 0.000000 15 H 5.407360 2.105120 2.425200 1.070000 0.000000 16 H 4.256198 2.105120 3.052261 1.070000 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.172265 -0.407918 -0.081993 2 1 0 -0.510798 -1.248949 -0.076688 3 6 0 -0.604119 1.017752 -0.209565 4 1 0 -1.247009 1.704808 0.299893 5 1 0 -0.543037 1.286156 -1.243552 6 6 0 0.801395 1.068275 0.417792 7 1 0 1.196146 2.058838 0.329154 8 1 0 0.740313 0.799872 1.451779 9 6 0 -2.510009 -0.597307 0.023553 10 1 0 -3.171476 0.243725 0.018250 11 1 0 -2.904760 -1.587870 0.112190 12 6 0 1.726676 0.079429 -0.315446 13 1 0 2.289863 0.403569 -1.165537 14 6 0 1.827623 -1.201293 0.115979 15 1 0 2.470512 -1.888349 -0.393479 16 1 0 1.264437 -1.525433 0.966071 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3169757 2.2334483 1.7705371 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 219.9050719603 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) = -231.676752123 A.U. after 12 cycles Convg = 0.5424D-08 -V/T = 2.0022 ********************************************************************** 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 -- -11.17997 -11.16885 -11.16657 -11.16528 -11.16264 Alpha occ. eigenvalues -- -11.15392 -1.09756 -1.03453 -0.97231 -0.85997 Alpha occ. eigenvalues -- -0.76128 -0.75865 -0.64856 -0.63878 -0.60286 Alpha occ. eigenvalues -- -0.58365 -0.55258 -0.52652 -0.51251 -0.47251 Alpha occ. eigenvalues -- -0.46198 -0.35871 -0.34363 Alpha virt. eigenvalues -- 0.16801 0.18578 0.28937 0.30337 0.31132 Alpha virt. eigenvalues -- 0.31679 0.33853 0.36073 0.36498 0.38008 Alpha virt. eigenvalues -- 0.38647 0.41196 0.44500 0.48490 0.52576 Alpha virt. eigenvalues -- 0.56277 0.57270 0.85692 0.91536 0.94110 Alpha virt. eigenvalues -- 0.96642 0.98981 1.01443 1.02254 1.05358 Alpha virt. eigenvalues -- 1.06843 1.09116 1.10420 1.12192 1.14090 Alpha virt. eigenvalues -- 1.19080 1.21981 1.28625 1.31965 1.34859 Alpha virt. eigenvalues -- 1.35948 1.38327 1.40005 1.41789 1.44050 Alpha virt. eigenvalues -- 1.45901 1.47543 1.63423 1.67467 1.68899 Alpha virt. eigenvalues -- 1.74220 1.81891 2.00629 2.09464 2.27816 Alpha virt. eigenvalues -- 2.54950 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.327861 0.391795 0.278474 -0.045841 -0.047190 -0.086644 2 H 0.391795 0.421471 -0.031979 0.001719 0.001069 -0.002845 3 C 0.278474 -0.031979 5.454203 0.391913 0.383575 0.238590 4 H -0.045841 0.001719 0.391913 0.484523 -0.021920 -0.039045 5 H -0.047190 0.001069 0.383575 -0.021920 0.498790 -0.045897 6 C -0.086644 -0.002845 0.238590 -0.039045 -0.045897 5.452833 7 H 0.003946 0.000022 -0.042348 -0.001685 -0.001221 0.389766 8 H -0.000737 0.000623 -0.044586 -0.001289 0.003191 0.392583 9 C 0.533945 -0.037175 -0.084854 0.000227 -0.001183 0.002572 10 H -0.054636 0.001835 -0.001427 0.001543 0.000259 0.000010 11 H -0.051971 -0.000871 0.002626 0.000056 -0.000061 -0.000077 12 C -0.010218 0.001800 -0.098249 0.004044 -0.001067 0.282186 13 H 0.000035 0.000092 0.001051 -0.000031 0.000496 -0.029946 14 C -0.008251 -0.000667 0.001246 -0.000082 0.000365 -0.090268 15 H 0.000148 0.000296 -0.000066 0.000001 0.000001 0.002470 16 H -0.000752 -0.001373 0.000337 -0.000012 0.000022 -0.001637 7 8 9 10 11 12 1 C 0.003946 -0.000737 0.533945 -0.054636 -0.051971 -0.010218 2 H 0.000022 0.000623 -0.037175 0.001835 -0.000871 0.001800 3 C -0.042348 -0.044586 -0.084854 -0.001427 0.002626 -0.098249 4 H -0.001685 -0.001289 0.000227 0.001543 0.000056 0.004044 5 H -0.001221 0.003191 -0.001183 0.000259 -0.000061 -0.001067 6 C 0.389766 0.392583 0.002572 0.000010 -0.000077 0.282186 7 H 0.491407 -0.021227 -0.000046 -0.000001 0.000001 -0.041960 8 H -0.021227 0.481330 0.000224 0.000006 -0.000003 -0.045882 9 C -0.000046 0.000224 5.218814 0.400058 0.395432 0.000353 10 H -0.000001 0.000006 0.400058 0.469008 -0.019343 -0.000008 11 H 0.000001 -0.000003 0.395432 -0.019343 0.467298 0.000003 12 C -0.041960 -0.045882 0.000353 -0.000008 0.000003 5.314398 13 H -0.001477 0.001593 -0.000001 0.000000 0.000000 0.400334 14 C 0.002704 -0.000395 0.000239 -0.000004 0.000009 0.520198 15 H -0.000055 0.000054 -0.000001 0.000000 0.000000 -0.049547 16 H 0.000026 0.001537 0.000071 -0.000001 0.000000 -0.054743 13 14 15 16 1 C 0.000035 -0.008251 0.000148 -0.000752 2 H 0.000092 -0.000667 0.000296 -0.001373 3 C 0.001051 0.001246 -0.000066 0.000337 4 H -0.000031 -0.000082 0.000001 -0.000012 5 H 0.000496 0.000365 0.000001 0.000022 6 C -0.029946 -0.090268 0.002470 -0.001637 7 H -0.001477 0.002704 -0.000055 0.000026 8 H 0.001593 -0.000395 0.000054 0.001537 9 C -0.000001 0.000239 -0.000001 0.000071 10 H 0.000000 -0.000004 0.000000 -0.000001 11 H 0.000000 0.000009 0.000000 0.000000 12 C 0.400334 0.520198 -0.049547 -0.054743 13 H 0.440352 -0.039669 -0.001310 0.001916 14 C -0.039669 5.248869 0.394429 0.402259 15 H -0.001310 0.394429 0.458660 -0.018301 16 H 0.001916 0.402259 -0.018301 0.461584 Mulliken atomic charges: 1 1 C -0.229963 2 H 0.254186 3 C -0.448507 4 H 0.225879 5 H 0.230769 6 C -0.464651 7 H 0.222150 8 H 0.232980 9 C -0.428676 10 H 0.202700 11 H 0.206900 12 C -0.221642 13 H 0.226565 14 C -0.430982 15 H 0.213220 16 H 0.209068 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.024224 3 C 0.008142 6 C -0.009521 9 C -0.019075 12 C 0.004923 14 C -0.008693 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 724.0783 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3057 Y= 0.4038 Z= -0.0850 Tot= 0.5136 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.9502 YY= -36.5379 ZZ= -40.3700 XY= -0.6689 XZ= -1.9126 YZ= -0.7782 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9975 YY= 2.4148 ZZ= -1.4173 XY= -0.6689 XZ= -1.9126 YZ= -0.7782 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.9330 YYY= -1.5795 ZZZ= 0.0892 XYY= 0.4086 XXY= 0.0834 XXZ= -4.8926 XZZ= 4.5896 YZZ= 1.9596 YYZ= 0.6946 XYZ= 0.1930 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -671.6555 YYYY= -243.9575 ZZZZ= -76.1417 XXXY= -4.2377 XXXZ= -20.3990 YYYX= 0.1446 YYYZ= -0.5039 ZZZX= -2.3961 ZZZY= -2.7011 XXYY= -140.2711 XXZZ= -132.6801 YYZZ= -55.9153 XXYZ= 1.0639 YYXZ= -3.4510 ZZXY= -2.0969 N-N= 2.199050719603D+02 E-N=-9.779556033019D+02 KE= 2.311595870661D+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 -0.062115983 0.007425696 0.006578341 2 1 -0.002505841 0.004960874 -0.003144090 3 6 0.008990265 -0.029150913 0.004530423 4 1 -0.007766057 0.005293485 0.002995447 5 1 -0.000238677 0.004686116 -0.009921895 6 6 0.011170919 -0.007747969 -0.024122504 7 1 0.003482099 0.010024405 0.002762282 8 1 0.000778965 -0.001925493 0.008621870 9 6 0.053118710 0.006312074 -0.004982436 10 1 -0.005660563 -0.001959095 0.000816410 11 1 -0.005645428 -0.000550873 0.000318655 12 6 0.000998207 -0.041912379 0.031685635 13 1 -0.001326386 0.003685662 -0.002158882 14 6 0.001872309 0.050871067 -0.017422998 15 1 -0.000166689 -0.005626753 0.001303891 16 1 0.005014150 -0.004385906 0.002139852 ------------------------------------------------------------------- Cartesian Forces: Max 0.062115983 RMS 0.017586737 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.041772593 RMS 0.011908189 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 0.01215 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=-3.59500464D-02 EMin= 2.36824075D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.941 Iteration 1 RMS(Cart)= 0.29347145 RMS(Int)= 0.01409449 Iteration 2 RMS(Cart)= 0.02373160 RMS(Int)= 0.00121266 Iteration 3 RMS(Cart)= 0.00015804 RMS(Int)= 0.00120646 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.00120646 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 -0.00503 0.00000 -0.01161 -0.01161 2.01040 R2 2.91018 -0.00876 0.00000 -0.02569 -0.02569 2.88449 R3 2.56096 -0.04177 0.00000 -0.06837 -0.06837 2.49259 R4 2.02201 0.00942 0.00000 0.02172 0.02172 2.04373 R5 2.02201 0.01092 0.00000 0.02519 0.02519 2.04720 R6 2.91018 0.02145 0.00000 0.06288 0.06288 2.97306 R7 2.02201 0.01057 0.00000 0.02438 0.02438 2.04639 R8 2.02201 0.00877 0.00000 0.02022 0.02022 2.04223 R9 2.91018 -0.00610 0.00000 -0.01789 -0.01789 2.89229 R10 2.02201 0.00246 0.00000 0.00568 0.00568 2.02768 R11 2.02201 0.00219 0.00000 0.00505 0.00505 2.02706 R12 2.02201 0.00260 0.00000 0.00599 0.00599 2.02799 R13 2.56096 -0.04135 0.00000 -0.06768 -0.06768 2.49328 R14 2.02201 0.00225 0.00000 0.00520 0.00520 2.02720 R15 2.02201 0.00116 0.00000 0.00267 0.00267 2.02467 A1 2.09440 -0.00740 0.00000 -0.02921 -0.02926 2.06514 A2 2.09440 -0.00384 0.00000 -0.01212 -0.01218 2.08222 A3 2.09440 0.01124 0.00000 0.04133 0.04127 2.13567 A4 1.91063 -0.01453 0.00000 -0.06327 -0.06269 1.84795 A5 1.91063 -0.00918 0.00000 -0.01340 -0.01628 1.89435 A6 1.91063 0.03918 0.00000 0.15492 0.15423 2.06486 A7 1.91063 0.00415 0.00000 -0.02011 -0.02219 1.88844 A8 1.91063 -0.00983 0.00000 -0.03710 -0.03557 1.87506 A9 1.91063 -0.00979 0.00000 -0.02105 -0.02386 1.88678 A10 1.91063 -0.01235 0.00000 -0.06484 -0.06262 1.84801 A11 1.91063 -0.00361 0.00000 0.01693 0.01315 1.92379 A12 1.91063 0.03171 0.00000 0.12629 0.12478 2.03542 A13 1.91063 0.00290 0.00000 -0.02096 -0.02179 1.88885 A14 1.91063 -0.01072 0.00000 -0.05451 -0.05208 1.85855 A15 1.91063 -0.00793 0.00000 -0.00290 -0.00796 1.90267 A16 2.09440 0.00391 0.00000 0.01879 0.01879 2.11318 A17 2.09440 0.00334 0.00000 0.01603 0.01603 2.11042 A18 2.09440 -0.00725 0.00000 -0.03481 -0.03481 2.05958 A19 2.09440 -0.01499 0.00000 -0.05901 -0.05937 2.03502 A20 2.09440 0.02311 0.00000 0.08500 0.08462 2.17902 A21 2.09440 -0.00812 0.00000 -0.02598 -0.02637 2.06802 A22 2.09440 0.00325 0.00000 0.01561 0.01538 2.10978 A23 2.09440 0.00412 0.00000 0.01980 0.01958 2.11398 A24 2.09440 -0.00737 0.00000 -0.03541 -0.03564 2.05876 D1 -2.61799 -0.00603 0.00000 -0.07079 -0.06949 -2.68748 D2 1.57080 0.00340 0.00000 0.00079 0.00086 1.57166 D3 -0.52360 -0.00297 0.00000 -0.06010 -0.06137 -0.58497 D4 0.52360 -0.00503 0.00000 -0.05111 -0.04987 0.47372 D5 -1.57080 0.00441 0.00000 0.02047 0.02047 -1.55032 D6 2.61799 -0.00197 0.00000 -0.04042 -0.04176 2.57623 D7 3.14159 0.00031 0.00000 0.00689 0.00694 -3.13465 D8 0.00000 0.00024 0.00000 0.00592 0.00597 0.00597 D9 0.00000 -0.00070 0.00000 -0.01280 -0.01285 -0.01286 D10 3.14159 -0.00076 0.00000 -0.01377 -0.01382 3.12777 D11 3.14159 0.00540 0.00000 0.07064 0.07036 -3.07123 D12 -1.04720 -0.00082 0.00000 0.01562 0.01501 -1.03218 D13 1.04720 0.00667 0.00000 0.09977 0.10164 1.14884 D14 -1.04720 0.00558 0.00000 0.06530 0.06446 -0.98273 D15 1.04720 -0.00064 0.00000 0.01028 0.00911 1.05631 D16 3.14159 0.00685 0.00000 0.09443 0.09574 -3.04585 D17 1.04720 -0.00135 0.00000 0.00506 0.00437 1.05156 D18 3.14159 -0.00757 0.00000 -0.04995 -0.05098 3.09061 D19 -1.04720 -0.00008 0.00000 0.03420 0.03564 -1.01155 D20 1.57080 -0.00718 0.00000 -0.12534 -0.12637 1.44443 D21 -1.57080 -0.00984 0.00000 -0.17756 -0.17822 -1.74902 D22 -0.52360 -0.00491 0.00000 -0.08987 -0.08935 -0.61294 D23 2.61799 -0.00758 0.00000 -0.14210 -0.14120 2.47679 D24 -2.61799 0.00296 0.00000 -0.02904 -0.02910 -2.64709 D25 0.52360 0.00029 0.00000 -0.08127 -0.08095 0.44265 D26 3.14159 0.00059 0.00000 0.01490 0.01517 -3.12643 D27 0.00000 -0.00209 0.00000 -0.02528 -0.02502 -0.02502 D28 0.00000 -0.00208 0.00000 -0.03732 -0.03759 -0.03759 D29 3.14159 -0.00476 0.00000 -0.07751 -0.07777 3.06382 Item Value Threshold Converged? Maximum Force 0.041773 0.000450 NO RMS Force 0.011908 0.000300 NO Maximum Displacement 1.106435 0.001800 NO RMS Displacement 0.287944 0.001200 NO Predicted change in Energy=-2.205114D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.409354 -0.515781 -0.092728 2 1 0 -0.812833 -1.381933 -0.253137 3 6 0 -0.723058 0.847620 -0.099433 4 1 0 -1.340313 1.492624 0.510971 5 1 0 -0.730292 1.231893 -1.112295 6 6 0 0.747948 0.945114 0.449956 7 1 0 1.006440 1.996285 0.419992 8 1 0 0.784917 0.617204 1.479044 9 6 0 -2.709717 -0.650855 0.082293 10 1 0 -3.339081 0.203767 0.239955 11 1 0 -3.169751 -1.619800 0.070263 12 6 0 1.827826 0.209364 -0.346956 13 1 0 2.227510 0.721602 -1.201096 14 6 0 2.330996 -0.967471 -0.026550 15 1 0 3.097862 -1.419812 -0.624961 16 1 0 2.013600 -1.483421 0.857180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.063856 0.000000 3 C 1.526404 2.236648 0.000000 4 H 2.098311 3.020790 1.081493 0.000000 5 H 2.134246 2.752644 1.083332 1.753596 0.000000 6 C 2.661330 2.888863 1.573274 2.159705 2.169808 7 H 3.522700 3.895538 2.140186 2.401916 2.438942 8 H 2.927276 3.090276 2.195146 2.494018 3.064105 9 C 1.319023 2.060378 2.495049 2.579444 2.981594 10 H 2.086210 3.023163 2.715384 2.393674 3.113101 11 H 2.084328 2.390864 3.478975 3.637066 3.934661 12 C 3.327131 3.084495 2.641145 3.524188 2.859244 13 H 3.998297 3.816697 3.152046 4.031751 3.002812 14 C 3.768106 3.179116 3.553465 4.451910 3.922694 15 H 4.627693 3.928515 4.474020 5.428630 4.682286 16 H 3.681748 3.038392 3.719967 4.497269 4.333670 6 7 8 9 10 6 C 0.000000 7 H 1.082901 0.000000 8 H 1.080701 1.752863 0.000000 9 C 3.825931 4.575064 3.971316 0.000000 10 H 4.159027 4.704156 4.325925 1.073003 0.000000 11 H 4.698013 5.535246 4.756916 1.072674 1.839257 12 C 1.530534 2.110917 2.142025 4.638268 5.200137 13 H 2.228236 2.396613 3.045510 5.282702 5.773363 14 C 2.528059 3.276843 2.677381 5.051819 5.795912 15 H 3.502916 4.139528 3.731754 5.900803 6.694649 16 H 2.768661 3.648815 2.511772 4.858326 5.646128 11 12 13 14 15 11 H 0.000000 12 C 5.338136 0.000000 13 H 6.019049 1.073168 0.000000 14 C 5.540137 1.319387 2.059912 0.000000 15 H 6.309224 2.084345 2.382247 1.072750 0.000000 16 H 5.244517 2.085660 3.023968 1.071411 1.837502 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.423135 -0.473072 -0.103183 2 1 0 -0.848124 -1.364433 -0.184584 3 6 0 -0.697090 0.867109 -0.184930 4 1 0 -1.311873 1.570443 0.360039 5 1 0 -0.664773 1.178636 -1.222000 6 6 0 0.760260 0.962992 0.399988 7 1 0 1.050311 2.001915 0.304151 8 1 0 0.758858 0.708001 1.450174 9 6 0 -2.731284 -0.559726 0.041937 10 1 0 -3.339374 0.320843 0.120424 11 1 0 -3.219121 -1.514119 0.084115 12 6 0 1.839813 0.143276 -0.310761 13 1 0 2.278056 0.582508 -1.186380 14 6 0 2.299002 -1.021213 0.106245 15 1 0 3.068608 -1.535689 -0.435800 16 1 0 1.942045 -1.464301 1.014087 --------------------------------------------------------------------- Rotational constants (GHZ): 7.5132892 1.7685480 1.5204082 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 214.3920766990 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) = -231.685713837 A.U. after 13 cycles Convg = 0.8218D-08 -V/T = 2.0021 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 0.001041313 0.008264348 0.003870829 2 1 0.007603040 -0.004968822 -0.002366918 3 6 0.004329107 -0.006374882 0.000360031 4 1 0.001163303 0.006223847 -0.001318497 5 1 0.000696912 0.001420383 -0.001746576 6 6 0.001112949 -0.005508408 -0.007189542 7 1 -0.000849285 0.002407077 0.004224730 8 1 -0.002560616 -0.000837342 0.001959255 9 6 0.007433129 -0.000877486 -0.000099621 10 1 -0.003168410 -0.000984763 0.001089924 11 1 -0.002682289 0.001024571 -0.000315367 12 6 -0.008286443 -0.002712363 0.003902896 13 1 -0.004019462 0.001359991 -0.003974735 14 6 -0.001628631 0.007841128 -0.000254307 15 1 0.000335064 -0.002122660 0.001620166 16 1 -0.000519680 -0.004154618 0.000237732 ------------------------------------------------------------------- Cartesian Forces: Max 0.008286443 RMS 0.003787998 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.020590610 RMS 0.005095261 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= -8.96D-03 DEPred=-2.21D-02 R= 4.06D-01 Trust test= 4.06D-01 RLast= 4.75D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00237 0.00269 0.01227 0.01264 Eigenvalues --- 0.02680 0.02681 0.02684 0.02717 0.03449 Eigenvalues --- 0.03875 0.05268 0.05420 0.09812 0.10101 Eigenvalues --- 0.13180 0.13343 0.15289 0.15990 0.16000 Eigenvalues --- 0.16000 0.16000 0.16010 0.21119 0.22005 Eigenvalues --- 0.22108 0.26535 0.27987 0.28519 0.35182 Eigenvalues --- 0.36412 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.39764 Eigenvalues --- 0.51562 0.53931 RFO step: Lambda=-4.21388583D-03 EMin= 2.36496622D-03 Quartic linear search produced a step of -0.30547. Iteration 1 RMS(Cart)= 0.16589740 RMS(Int)= 0.00508571 Iteration 2 RMS(Cart)= 0.00880257 RMS(Int)= 0.00032906 Iteration 3 RMS(Cart)= 0.00002685 RMS(Int)= 0.00032848 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00032848 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01040 0.00867 0.00355 0.01027 0.01382 2.02421 R2 2.88449 -0.00678 0.00785 -0.02908 -0.02124 2.86325 R3 2.49259 -0.00138 0.02088 -0.03699 -0.01611 2.47649 R4 2.04373 0.00230 -0.00663 0.01523 0.00859 2.05232 R5 2.04720 0.00213 -0.00770 0.01666 0.00896 2.05616 R6 2.97306 -0.01540 -0.01921 -0.00626 -0.02547 2.94759 R7 2.04639 0.00202 -0.00745 0.01604 0.00859 2.05498 R8 2.04223 0.00203 -0.00618 0.01397 0.00779 2.05002 R9 2.89229 -0.01086 0.00546 -0.03510 -0.02964 2.86265 R10 2.02768 0.00123 -0.00173 0.00516 0.00342 2.03110 R11 2.02706 0.00023 -0.00154 0.00297 0.00143 2.02849 R12 2.02799 0.00232 -0.00183 0.00732 0.00550 2.03349 R13 2.49328 -0.00170 0.02067 -0.03704 -0.01636 2.47692 R14 2.02720 0.00023 -0.00159 0.00305 0.00146 2.02866 R15 2.02467 0.00235 -0.00081 0.00572 0.00490 2.02957 A1 2.06514 -0.00578 0.00894 -0.03594 -0.02699 2.03815 A2 2.08222 0.00132 0.00372 0.00220 0.00593 2.08815 A3 2.13567 0.00446 -0.01261 0.03373 0.02114 2.15681 A4 1.84795 0.01043 0.01915 0.02570 0.04483 1.89278 A5 1.89435 0.00599 0.00497 -0.00553 -0.00043 1.89392 A6 2.06486 -0.02059 -0.04711 0.00533 -0.04174 2.02312 A7 1.88844 -0.00351 0.00678 -0.00670 0.00055 1.88899 A8 1.87506 0.00284 0.01087 -0.00633 0.00461 1.87967 A9 1.88678 0.00559 0.00729 -0.01281 -0.00515 1.88162 A10 1.84801 0.00414 0.01913 -0.00429 0.01466 1.86267 A11 1.92379 0.00299 -0.00402 -0.01137 -0.01480 1.90899 A12 2.03542 -0.01735 -0.03812 0.00090 -0.03709 1.99833 A13 1.88885 -0.00287 0.00665 -0.00396 0.00290 1.89175 A14 1.85855 0.00731 0.01591 0.02201 0.03742 1.89597 A15 1.90267 0.00646 0.00243 -0.00242 0.00060 1.90327 A16 2.11318 0.00244 -0.00574 0.01898 0.01324 2.12643 A17 2.11042 0.00159 -0.00490 0.01412 0.00923 2.11965 A18 2.05958 -0.00403 0.01063 -0.03311 -0.02247 2.03711 A19 2.03502 -0.00189 0.01814 -0.03613 -0.01906 2.01597 A20 2.17902 -0.00192 -0.02585 0.03547 0.00854 2.18756 A21 2.06802 0.00387 0.00806 0.00400 0.01095 2.07898 A22 2.10978 0.00178 -0.00470 0.01507 0.01010 2.11988 A23 2.11398 0.00192 -0.00598 0.01757 0.01132 2.12529 A24 2.05876 -0.00364 0.01089 -0.03139 -0.02078 2.03798 D1 -2.68748 0.00100 0.02123 -0.03581 -0.01470 -2.70218 D2 1.57166 -0.00314 -0.00026 -0.03854 -0.03888 1.53278 D3 -0.58497 -0.00034 0.01875 -0.02028 -0.00144 -0.58641 D4 0.47372 0.00110 0.01523 -0.03563 -0.02043 0.45329 D5 -1.55032 -0.00304 -0.00625 -0.03835 -0.04462 -1.59494 D6 2.57623 -0.00024 0.01276 -0.02009 -0.00718 2.56905 D7 -3.13465 -0.00052 -0.00212 -0.01388 -0.01605 3.13249 D8 0.00597 -0.00058 -0.00183 -0.01519 -0.01706 -0.01109 D9 -0.01286 -0.00071 0.00393 -0.01448 -0.01050 -0.02336 D10 3.12777 -0.00076 0.00422 -0.01579 -0.01152 3.11625 D11 -3.07123 -0.00121 -0.02149 -0.07579 -0.09708 3.11488 D12 -1.03218 -0.00078 -0.00459 -0.08860 -0.09312 -1.12530 D13 1.14884 -0.00317 -0.03105 -0.10109 -0.13237 1.01647 D14 -0.98273 0.00105 -0.01969 -0.04342 -0.06281 -1.04554 D15 1.05631 0.00148 -0.00278 -0.05623 -0.05885 0.99746 D16 -3.04585 -0.00092 -0.02925 -0.06872 -0.09810 3.13923 D17 1.05156 0.00130 -0.00133 -0.06117 -0.06243 0.98914 D18 3.09061 0.00173 0.01557 -0.07398 -0.05847 3.03214 D19 -1.01155 -0.00066 -0.01089 -0.08646 -0.09772 -1.10927 D20 1.44443 -0.00021 0.03860 0.05087 0.08991 1.53434 D21 -1.74902 0.00132 0.05444 0.12778 0.18196 -1.56706 D22 -0.61294 -0.00034 0.02729 0.03984 0.06748 -0.54546 D23 2.47679 0.00119 0.04313 0.11675 0.15954 2.63633 D24 -2.64709 -0.00412 0.00889 0.03396 0.04311 -2.60398 D25 0.44265 -0.00259 0.02473 0.11088 0.13516 0.57781 D26 -3.12643 -0.00060 -0.00463 -0.03756 -0.04268 3.11408 D27 -0.02502 0.00121 0.00764 -0.00086 0.00629 -0.01872 D28 -0.03759 0.00079 0.01148 0.03963 0.05160 0.01401 D29 3.06382 0.00260 0.02376 0.07633 0.10058 -3.11879 Item Value Threshold Converged? Maximum Force 0.020591 0.000450 NO RMS Force 0.005095 0.000300 NO Maximum Displacement 0.632335 0.001800 NO RMS Displacement 0.167805 0.001200 NO Predicted change in Energy=-1.144051D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.283906 -0.481255 -0.105502 2 1 0 -0.604173 -1.285730 -0.300905 3 6 0 -0.700024 0.916783 -0.088132 4 1 0 -1.333208 1.546012 0.530441 5 1 0 -0.715822 1.310423 -1.102383 6 6 0 0.759403 1.039430 0.448515 7 1 0 1.034676 2.088496 0.369625 8 1 0 0.782709 0.757316 1.495755 9 6 0 -2.554221 -0.738603 0.088105 10 1 0 -3.265377 0.040318 0.294903 11 1 0 -2.935307 -1.741211 0.045663 12 6 0 1.778610 0.213378 -0.308862 13 1 0 2.222994 0.694662 -1.162576 14 6 0 2.111551 -1.023008 -0.028668 15 1 0 2.825812 -1.559551 -0.623986 16 1 0 1.678983 -1.551062 0.800507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071167 0.000000 3 C 1.515167 2.214841 0.000000 4 H 2.125245 3.039965 1.086041 0.000000 5 H 2.127582 2.719346 1.088075 1.761472 0.000000 6 C 2.606632 2.797738 1.559795 2.154613 2.157548 7 H 3.493593 3.810622 2.142811 2.434548 2.415875 8 H 2.892920 3.053762 2.175460 2.455805 3.049893 9 C 1.310500 2.062369 2.491868 2.627927 2.999247 10 H 2.087723 3.032391 2.737871 2.460868 3.172665 11 H 2.082658 2.400367 3.475532 3.688844 3.944185 12 C 3.146884 2.815145 2.585949 3.487658 2.838200 13 H 3.846887 3.557710 3.122147 4.029600 3.003236 14 C 3.439263 2.741950 3.416325 4.333455 3.819922 15 H 4.280343 3.456032 4.341761 5.317394 4.583535 16 H 3.277812 2.548785 3.541131 4.328752 4.188577 6 7 8 9 10 6 C 0.000000 7 H 1.087446 0.000000 8 H 1.084824 1.761732 0.000000 9 C 3.777750 4.577327 3.918463 0.000000 10 H 4.149779 4.763514 4.282888 1.074814 0.000000 11 H 4.641674 5.525611 4.708402 1.073430 1.828910 12 C 1.514849 2.128345 2.131744 4.453906 5.082941 13 H 2.203765 2.387994 3.024082 5.142007 5.716172 14 C 2.511904 3.316589 2.694298 4.675890 5.490602 15 H 3.489271 4.183740 3.746391 5.488697 6.364473 16 H 2.771313 3.721179 2.572019 4.368938 5.218698 11 12 13 14 15 11 H 0.000000 12 C 5.115381 0.000000 13 H 5.831071 1.076076 0.000000 14 C 5.098246 1.310728 2.061203 0.000000 15 H 5.802752 2.083077 2.394774 1.073523 0.000000 16 H 4.679489 2.086593 3.031983 1.074005 1.828789 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.311044 -0.421018 -0.118716 2 1 0 -0.668853 -1.271586 -0.226069 3 6 0 -0.655564 0.942976 -0.193512 4 1 0 -1.273007 1.651320 0.351004 5 1 0 -0.620661 1.252827 -1.235953 6 6 0 0.791729 1.036224 0.380602 7 1 0 1.123749 2.060348 0.227397 8 1 0 0.769180 0.839708 1.447240 9 6 0 -2.598268 -0.598165 0.051830 10 1 0 -3.273499 0.229460 0.171517 11 1 0 -3.029880 -1.580679 0.076869 12 6 0 1.788312 0.101419 -0.273409 13 1 0 2.282391 0.488711 -1.147383 14 6 0 2.047632 -1.123009 0.115870 15 1 0 2.750169 -1.741227 -0.410153 16 1 0 1.563627 -1.559446 0.969538 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8028237 2.0011571 1.6448813 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.7265098627 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) = -231.687817227 A.U. after 11 cycles Convg = 0.7573D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009202458 0.003570371 0.002772334 2 1 0.001789144 -0.000303577 -0.002517133 3 6 0.002127578 -0.000212506 -0.003243407 4 1 0.000397584 0.001625653 -0.003165855 5 1 -0.000378999 0.000515693 0.000936868 6 6 0.000103494 -0.002967200 0.003334288 7 1 0.000175140 -0.001956321 0.003382024 8 1 -0.001620006 0.001096272 -0.000018702 9 6 -0.006832217 -0.002019936 0.001864224 10 1 -0.000965674 -0.000686798 0.000141150 11 1 -0.001036998 0.000345843 0.000174930 12 6 -0.007161641 0.008519079 -0.007757340 13 1 0.000251251 0.000249470 -0.000338232 14 6 0.002371627 -0.006554365 0.002333511 15 1 -0.000027487 -0.000716608 0.000759136 16 1 0.001604748 -0.000505069 0.001342203 ------------------------------------------------------------------- Cartesian Forces: Max 0.009202458 RMS 0.003175168 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.009349699 RMS 0.002346518 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -2.10D-03 DEPred=-1.14D-03 R= 1.84D+00 SS= 1.41D+00 RLast= 4.40D-01 DXNew= 5.0454D-01 1.3204D+00 Trust test= 1.84D+00 RLast= 4.40D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00232 0.00239 0.00273 0.01247 0.01391 Eigenvalues --- 0.02676 0.02681 0.02684 0.02864 0.03694 Eigenvalues --- 0.04155 0.05316 0.05461 0.09417 0.09748 Eigenvalues --- 0.12923 0.13103 0.15117 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16070 0.21018 0.22028 Eigenvalues --- 0.22064 0.22948 0.28137 0.28530 0.29444 Eigenvalues --- 0.37023 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37628 Eigenvalues --- 0.53930 0.58906 RFO step: Lambda=-4.80933589D-03 EMin= 2.32084428D-03 Quartic linear search produced a step of -0.15266. Iteration 1 RMS(Cart)= 0.10059502 RMS(Int)= 0.01152112 Iteration 2 RMS(Cart)= 0.02190848 RMS(Int)= 0.00023712 Iteration 3 RMS(Cart)= 0.00031993 RMS(Int)= 0.00012599 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00012599 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02421 0.00182 -0.00211 0.01084 0.00873 2.03294 R2 2.86325 -0.00169 0.00324 -0.00896 -0.00571 2.85754 R3 2.47649 0.00935 0.00246 0.01973 0.02219 2.49868 R4 2.05232 -0.00109 -0.00131 -0.00271 -0.00402 2.04830 R5 2.05616 -0.00068 -0.00137 -0.00213 -0.00349 2.05267 R6 2.94759 -0.00320 0.00389 -0.02771 -0.02382 2.92377 R7 2.05498 -0.00209 -0.00131 -0.00543 -0.00674 2.04824 R8 2.05002 -0.00034 -0.00119 -0.00101 -0.00220 2.04782 R9 2.86265 -0.00070 0.00452 -0.01002 -0.00550 2.85715 R10 2.03110 0.00017 -0.00052 0.00077 0.00025 2.03135 R11 2.02849 0.00004 -0.00022 -0.00015 -0.00037 2.02812 R12 2.03349 0.00048 -0.00084 0.00219 0.00135 2.03484 R13 2.47692 0.00929 0.00250 0.01944 0.02193 2.49885 R14 2.02866 -0.00008 -0.00022 -0.00044 -0.00066 2.02800 R15 2.02957 0.00064 -0.00075 0.00283 0.00208 2.03166 A1 2.03815 -0.00225 0.00412 -0.01634 -0.01229 2.02585 A2 2.08815 0.00047 -0.00091 0.00747 0.00649 2.09464 A3 2.15681 0.00178 -0.00323 0.00862 0.00532 2.16213 A4 1.89278 0.00279 -0.00684 0.03543 0.02847 1.92125 A5 1.89392 0.00232 0.00007 0.01668 0.01684 1.91076 A6 2.02312 -0.00700 0.00637 -0.06102 -0.05444 1.96868 A7 1.88899 -0.00210 -0.00008 -0.01382 -0.01418 1.87481 A8 1.87967 0.00159 -0.00070 0.00866 0.00815 1.88782 A9 1.88162 0.00252 0.00079 0.01539 0.01636 1.89798 A10 1.86267 0.00163 -0.00224 0.01240 0.01019 1.87285 A11 1.90899 0.00112 0.00226 0.00235 0.00493 1.91392 A12 1.99833 -0.00555 0.00566 -0.04932 -0.04348 1.95485 A13 1.89175 -0.00179 -0.00044 -0.01222 -0.01288 1.87887 A14 1.89597 0.00140 -0.00571 0.01995 0.01412 1.91009 A15 1.90327 0.00323 -0.00009 0.02757 0.02754 1.93081 A16 2.12643 0.00085 -0.00202 0.00673 0.00471 2.13114 A17 2.11965 0.00070 -0.00141 0.00486 0.00345 2.12310 A18 2.03711 -0.00155 0.00343 -0.01159 -0.00816 2.02895 A19 2.01597 0.00066 0.00291 0.00410 0.00678 2.02274 A20 2.18756 -0.00141 -0.00130 -0.01403 -0.01557 2.17199 A21 2.07898 0.00079 -0.00167 0.01129 0.00939 2.08836 A22 2.11988 0.00072 -0.00154 0.00535 0.00366 2.12354 A23 2.12529 0.00064 -0.00173 0.00478 0.00290 2.12819 A24 2.03798 -0.00135 0.00317 -0.00990 -0.00688 2.03110 D1 -2.70218 -0.00086 0.00224 -0.14431 -0.14180 -2.84397 D2 1.53278 -0.00117 0.00594 -0.15650 -0.15066 1.38211 D3 -0.58641 -0.00144 0.00022 -0.14749 -0.14729 -0.73371 D4 0.45329 -0.00045 0.00312 -0.12289 -0.11960 0.33369 D5 -1.59494 -0.00076 0.00681 -0.13508 -0.12847 -1.72341 D6 2.56905 -0.00103 0.00110 -0.12607 -0.12509 2.44396 D7 3.13249 0.00018 0.00245 0.00551 0.00803 3.14052 D8 -0.01109 0.00018 0.00260 0.00532 0.00799 -0.00310 D9 -0.02336 -0.00026 0.00160 -0.01667 -0.01513 -0.03849 D10 3.11625 -0.00026 0.00176 -0.01686 -0.01517 3.10108 D11 3.11488 0.00049 0.01482 0.04151 0.05625 -3.11205 D12 -1.12530 -0.00015 0.01422 0.03510 0.04923 -1.07607 D13 1.01647 0.00098 0.02021 0.03793 0.05805 1.07452 D14 -1.04554 0.00061 0.00959 0.05308 0.06271 -0.98283 D15 0.99746 -0.00003 0.00898 0.04668 0.05569 1.05314 D16 3.13923 0.00110 0.01498 0.04950 0.06451 -3.07944 D17 0.98914 0.00028 0.00953 0.04935 0.05894 1.04807 D18 3.03214 -0.00036 0.00893 0.04295 0.05191 3.08405 D19 -1.10927 0.00078 0.01492 0.04577 0.06074 -1.04854 D20 1.53434 -0.00106 -0.01373 -0.18419 -0.19786 1.33647 D21 -1.56706 -0.00234 -0.02778 -0.22470 -0.25229 -1.81935 D22 -0.54546 -0.00058 -0.01030 -0.18254 -0.19281 -0.73827 D23 2.63633 -0.00186 -0.02435 -0.22306 -0.24724 2.38909 D24 -2.60398 -0.00105 -0.00658 -0.19482 -0.20169 -2.80567 D25 0.57781 -0.00233 -0.02063 -0.23533 -0.25612 0.32169 D26 3.11408 0.00083 0.00652 0.02716 0.03378 -3.13533 D27 -0.01872 -0.00090 -0.00096 -0.00385 -0.00471 -0.02343 D28 0.01401 -0.00049 -0.00788 -0.01451 -0.02249 -0.00848 D29 -3.11879 -0.00222 -0.01535 -0.04552 -0.06097 3.10343 Item Value Threshold Converged? Maximum Force 0.009350 0.000450 NO RMS Force 0.002347 0.000300 NO Maximum Displacement 0.367426 0.001800 NO RMS Displacement 0.111533 0.001200 NO Predicted change in Energy=-3.646314D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.282431 -0.444081 -0.165877 2 1 0 -0.612475 -1.228858 -0.470177 3 6 0 -0.699749 0.950851 -0.130918 4 1 0 -1.333527 1.604247 0.457527 5 1 0 -0.664114 1.353868 -1.138983 6 6 0 0.724966 0.990507 0.471089 7 1 0 1.042016 2.026932 0.481166 8 1 0 0.696574 0.645567 1.497993 9 6 0 -2.544635 -0.722859 0.112422 10 1 0 -3.242511 0.034546 0.420338 11 1 0 -2.929562 -1.722131 0.040856 12 6 0 1.705114 0.172292 -0.338723 13 1 0 2.045543 0.619959 -1.256973 14 6 0 2.161748 -1.016216 0.018352 15 1 0 2.862326 -1.556450 -0.589133 16 1 0 1.873416 -1.481772 0.943541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075785 0.000000 3 C 1.512143 2.207679 0.000000 4 H 2.141703 3.067088 1.083913 0.000000 5 H 2.135854 2.668416 1.086226 1.749185 0.000000 6 C 2.548218 2.756866 1.547190 2.148082 2.157292 7 H 3.453640 3.773932 2.136900 2.412971 2.447198 8 H 2.805755 3.016748 2.167087 2.474459 3.050706 9 C 1.322243 2.080553 2.502824 2.645997 3.068415 10 H 2.101106 3.050622 2.758466 2.471753 3.289411 11 H 2.095039 2.423502 3.485169 3.712914 3.998255 12 C 3.055359 2.711406 2.536278 3.452224 2.765823 13 H 3.660339 3.332001 2.985652 3.914901 2.809766 14 C 3.496234 2.824923 3.475601 4.390518 3.865517 15 H 4.312253 3.492236 4.380057 5.356369 4.605222 16 H 3.502425 2.870926 3.700446 4.477076 4.337836 6 7 8 9 10 6 C 0.000000 7 H 1.083881 0.000000 8 H 1.083661 1.749696 0.000000 9 C 3.708714 4.534467 3.781248 0.000000 10 H 4.081337 4.725513 4.129295 1.074944 0.000000 11 H 4.571551 5.479304 4.569256 1.073236 1.824242 12 C 1.511940 2.133449 2.148179 4.366372 5.007409 13 H 2.206225 2.451074 3.067607 4.974750 5.578494 14 C 2.509233 3.275476 2.664131 4.716456 5.520119 15 H 3.489895 4.159290 3.727662 5.515640 6.389001 16 H 2.766643 3.635385 2.493581 4.559154 5.361499 11 12 13 14 15 11 H 0.000000 12 C 5.021269 0.000000 13 H 5.649904 1.076791 0.000000 14 C 5.140064 1.322335 2.077745 0.000000 15 H 5.828405 2.095327 2.418657 1.073174 0.000000 16 H 4.892976 2.099633 3.047813 1.075106 1.825544 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.291864 -0.420359 -0.172868 2 1 0 -0.635457 -1.239235 -0.409269 3 6 0 -0.674446 0.959396 -0.213452 4 1 0 -1.304657 1.664815 0.315779 5 1 0 -0.605118 1.295012 -1.244201 6 6 0 0.736495 1.003665 0.419859 7 1 0 1.079792 2.030581 0.370975 8 1 0 0.675464 0.727037 1.465839 9 6 0 -2.566930 -0.649846 0.091463 10 1 0 -3.252027 0.142635 0.332544 11 1 0 -2.975681 -1.642057 0.074928 12 6 0 1.713754 0.111052 -0.311009 13 1 0 2.086762 0.489682 -1.247483 14 6 0 2.131263 -1.062407 0.133120 15 1 0 2.831587 -1.657790 -0.420745 16 1 0 1.809700 -1.459693 1.078960 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8040254 2.0057485 1.6683090 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 218.0782691845 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) = -231.690790987 A.U. after 13 cycles Convg = 0.2554D-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 -0.009820764 0.000548616 0.000098469 2 1 -0.001115087 0.001567555 -0.000073964 3 6 -0.000658161 -0.001998484 0.000963980 4 1 -0.002235325 -0.000215307 -0.001125043 5 1 0.000688699 -0.000547099 -0.000969503 6 6 0.001805279 -0.000288830 -0.001249244 7 1 0.002431216 0.000851571 0.001087274 8 1 -0.000377663 -0.001627465 -0.000544896 9 6 0.007379986 0.000503779 -0.000433317 10 1 0.000211444 0.000062715 -0.000277370 11 1 0.000061797 -0.000340875 0.000562261 12 6 0.004365453 -0.004385284 0.005363382 13 1 -0.001953467 -0.001001125 -0.000876169 14 6 0.000222441 0.007166344 -0.001433740 15 1 -0.000346838 -0.000538815 -0.000432175 16 1 -0.000659011 0.000242703 -0.000659946 ------------------------------------------------------------------- Cartesian Forces: Max 0.009820764 RMS 0.002552561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007384526 RMS 0.001791543 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 2 3 4 DE= -2.97D-03 DEPred=-3.65D-03 R= 8.16D-01 SS= 1.41D+00 RLast= 6.82D-01 DXNew= 8.4853D-01 2.0448D+00 Trust test= 8.16D-01 RLast= 6.82D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00220 0.00246 0.00294 0.01277 0.01469 Eigenvalues --- 0.02680 0.02683 0.02713 0.02955 0.03955 Eigenvalues --- 0.04347 0.05364 0.05483 0.09092 0.09502 Eigenvalues --- 0.12335 0.12931 0.14452 0.15993 0.16000 Eigenvalues --- 0.16000 0.16009 0.16073 0.19844 0.21959 Eigenvalues --- 0.22014 0.24294 0.27951 0.28642 0.32527 Eigenvalues --- 0.37023 0.37223 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37535 0.38023 Eigenvalues --- 0.53932 0.65251 RFO step: Lambda=-2.29079767D-03 EMin= 2.19919441D-03 Quartic linear search produced a step of 0.18761. Iteration 1 RMS(Cart)= 0.09671528 RMS(Int)= 0.00315076 Iteration 2 RMS(Cart)= 0.00497797 RMS(Int)= 0.00012920 Iteration 3 RMS(Cart)= 0.00001154 RMS(Int)= 0.00012896 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012896 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03294 -0.00182 0.00164 -0.00305 -0.00141 2.03153 R2 2.85754 -0.00089 -0.00107 -0.00123 -0.00230 2.85524 R3 2.49868 -0.00738 0.00416 -0.00884 -0.00468 2.49400 R4 2.04830 0.00057 -0.00075 0.00013 -0.00062 2.04767 R5 2.05267 0.00072 -0.00066 0.00011 -0.00055 2.05212 R6 2.92377 0.00555 -0.00447 0.01154 0.00707 2.93084 R7 2.04824 0.00154 -0.00126 0.00254 0.00128 2.04952 R8 2.04782 0.00001 -0.00041 -0.00135 -0.00176 2.04606 R9 2.85715 -0.00080 -0.00103 -0.00249 -0.00352 2.85363 R10 2.03135 -0.00017 0.00005 -0.00081 -0.00076 2.03059 R11 2.02812 0.00026 -0.00007 0.00024 0.00017 2.02829 R12 2.03484 -0.00029 0.00025 -0.00107 -0.00082 2.03402 R13 2.49885 -0.00713 0.00411 -0.00846 -0.00435 2.49450 R14 2.02800 0.00029 -0.00012 0.00034 0.00021 2.02822 R15 2.03166 -0.00050 0.00039 -0.00135 -0.00096 2.03069 A1 2.02585 -0.00115 -0.00231 -0.00256 -0.00514 2.02071 A2 2.09464 -0.00066 0.00122 -0.00063 0.00030 2.09495 A3 2.16213 0.00183 0.00100 0.00466 0.00538 2.16751 A4 1.92125 -0.00276 0.00534 -0.01207 -0.00670 1.91455 A5 1.91076 -0.00060 0.00316 -0.00080 0.00235 1.91311 A6 1.96868 0.00335 -0.01021 0.00042 -0.00975 1.95894 A7 1.87481 0.00032 -0.00266 0.00120 -0.00156 1.87325 A8 1.88782 0.00074 0.00153 0.01272 0.01428 1.90210 A9 1.89798 -0.00116 0.00307 -0.00120 0.00187 1.89985 A10 1.87285 0.00047 0.00191 0.01623 0.01816 1.89102 A11 1.91392 -0.00110 0.00093 -0.00597 -0.00503 1.90889 A12 1.95485 0.00350 -0.00816 0.00298 -0.00517 1.94968 A13 1.87887 0.00051 -0.00242 0.00370 0.00123 1.88011 A14 1.91009 -0.00241 0.00265 -0.00836 -0.00572 1.90438 A15 1.93081 -0.00104 0.00517 -0.00784 -0.00274 1.92807 A16 2.13114 -0.00029 0.00088 -0.00312 -0.00226 2.12888 A17 2.12310 0.00014 0.00065 -0.00055 0.00008 2.12317 A18 2.02895 0.00015 -0.00153 0.00370 0.00215 2.03110 A19 2.02274 -0.00100 0.00127 0.00006 0.00090 2.02364 A20 2.17199 0.00170 -0.00292 0.00029 -0.00307 2.16893 A21 2.08836 -0.00070 0.00176 0.00038 0.00171 2.09008 A22 2.12354 0.00045 0.00069 0.00167 0.00205 2.12559 A23 2.12819 -0.00064 0.00054 -0.00495 -0.00472 2.12347 A24 2.03110 0.00022 -0.00129 0.00453 0.00292 2.03402 D1 -2.84397 -0.00130 -0.02660 -0.10703 -0.13362 -2.97759 D2 1.38211 0.00031 -0.02827 -0.10085 -0.12916 1.25295 D3 -0.73371 -0.00004 -0.02763 -0.09903 -0.12669 -0.86039 D4 0.33369 -0.00197 -0.02244 -0.15436 -0.17675 0.15694 D5 -1.72341 -0.00037 -0.02410 -0.14818 -0.17229 -1.89570 D6 2.44396 -0.00071 -0.02347 -0.14636 -0.16982 2.27414 D7 3.14052 -0.00015 0.00151 -0.01895 -0.01747 3.12305 D8 -0.00310 0.00018 0.00150 -0.00819 -0.00672 -0.00981 D9 -0.03849 0.00054 -0.00284 0.03011 0.02729 -0.01120 D10 3.10108 0.00087 -0.00285 0.04087 0.03805 3.13912 D11 -3.11205 0.00072 0.01055 0.07690 0.08745 -3.02460 D12 -1.07607 0.00100 0.00924 0.08716 0.09639 -0.97969 D13 1.07452 0.00129 0.01089 0.07490 0.08582 1.16034 D14 -0.98283 -0.00008 0.01177 0.07082 0.08256 -0.90028 D15 1.05314 0.00020 0.01045 0.08108 0.09149 1.14464 D16 -3.07944 0.00049 0.01210 0.06882 0.08092 -2.99852 D17 1.04807 0.00008 0.01106 0.07848 0.08956 1.13763 D18 3.08405 0.00036 0.00974 0.08875 0.09849 -3.10065 D19 -1.04854 0.00066 0.01140 0.07649 0.08792 -0.96062 D20 1.33647 -0.00092 -0.03712 -0.14875 -0.18586 1.15061 D21 -1.81935 -0.00032 -0.04733 -0.08869 -0.13602 -1.95537 D22 -0.73827 -0.00212 -0.03617 -0.16537 -0.20151 -0.93978 D23 2.38909 -0.00152 -0.04639 -0.10530 -0.15166 2.23742 D24 -2.80567 -0.00062 -0.03784 -0.15999 -0.19787 -3.00354 D25 0.32169 -0.00002 -0.04805 -0.09993 -0.14802 0.17367 D26 -3.13533 -0.00092 0.00634 -0.04948 -0.04314 3.10471 D27 -0.02343 0.00030 -0.00088 0.00310 0.00221 -0.02122 D28 -0.00848 -0.00030 -0.00422 0.01270 0.00848 0.00000 D29 3.10343 0.00092 -0.01144 0.06527 0.05383 -3.12593 Item Value Threshold Converged? Maximum Force 0.007385 0.000450 NO RMS Force 0.001792 0.000300 NO Maximum Displacement 0.261218 0.001800 NO RMS Displacement 0.096829 0.001200 NO Predicted change in Energy=-1.577871D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.323938 -0.424887 -0.235312 2 1 0 -0.694691 -1.212643 -0.608407 3 6 0 -0.698884 0.949963 -0.190658 4 1 0 -1.348726 1.629236 0.348271 5 1 0 -0.593822 1.335584 -1.200368 6 6 0 0.695008 0.939244 0.489301 7 1 0 1.031249 1.964945 0.594876 8 1 0 0.606828 0.517415 1.482573 9 6 0 -2.555921 -0.692476 0.155080 10 1 0 -3.205863 0.067384 0.548561 11 1 0 -2.959946 -1.685510 0.103336 12 6 0 1.707263 0.168299 -0.323916 13 1 0 1.962810 0.590432 -1.280496 14 6 0 2.244537 -0.977678 0.051001 15 1 0 2.936391 -1.509098 -0.574200 16 1 0 2.000404 -1.433810 0.992860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075040 0.000000 3 C 1.510926 2.202588 0.000000 4 H 2.135557 3.069083 1.083583 0.000000 5 H 2.136273 2.618025 1.085936 1.747683 0.000000 6 C 2.542058 2.786906 1.550933 2.161673 2.161747 7 H 3.456502 3.811013 2.154207 2.416153 2.501969 8 H 2.750802 3.009858 2.166029 2.519321 3.051087 9 C 1.319769 2.077898 2.503143 2.623926 3.130511 10 H 2.097243 3.046806 2.758684 2.434842 3.389667 11 H 2.092935 2.421066 3.484903 3.693719 4.052801 12 C 3.089967 2.785196 2.533436 3.453294 2.725016 13 H 3.595274 3.281021 2.898555 3.833832 2.664214 14 C 3.622370 3.021439 3.526744 4.449260 3.869546 15 H 4.409168 3.643325 4.405599 5.390948 4.576757 16 H 3.684777 3.142692 3.790678 4.584149 4.382899 6 7 8 9 10 6 C 0.000000 7 H 1.084558 0.000000 8 H 1.082730 1.750281 0.000000 9 C 3.652773 4.485876 3.637176 0.000000 10 H 3.997555 4.642844 3.951141 1.074541 0.000000 11 H 4.516303 5.431120 4.413280 1.073327 1.825196 12 C 1.510078 2.128171 2.143884 4.375511 4.991012 13 H 2.204806 2.504817 3.078729 4.911788 5.507650 14 C 2.503545 3.229071 2.639468 4.810048 5.571946 15 H 3.485571 4.131014 3.709978 5.600376 6.439967 16 H 2.754817 3.556570 2.447274 4.691646 5.436562 11 12 13 14 15 11 H 0.000000 12 C 5.040038 0.000000 13 H 5.597181 1.076358 0.000000 14 C 5.252657 1.320034 2.076349 0.000000 15 H 5.937757 2.094530 2.419657 1.073287 0.000000 16 H 5.045758 2.094417 3.044195 1.074596 1.826861 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.327696 -0.420448 -0.242774 2 1 0 -0.701563 -1.231006 -0.569369 3 6 0 -0.686694 0.947762 -0.246658 4 1 0 -1.337738 1.657467 0.249943 5 1 0 -0.558732 1.287442 -1.270132 6 6 0 0.694489 0.950893 0.458833 7 1 0 1.041356 1.976308 0.525705 8 1 0 0.583255 0.574126 1.467783 9 6 0 -2.569706 -0.656462 0.136040 10 1 0 -3.217240 0.127362 0.483833 11 1 0 -2.984910 -1.646102 0.120255 12 6 0 1.711671 0.133401 -0.301025 13 1 0 1.989575 0.510160 -1.270235 14 6 0 2.227979 -1.001107 0.133496 15 1 0 2.924396 -1.567382 -0.454961 16 1 0 1.961334 -1.412606 1.089700 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0090068 1.9456094 1.6547398 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.7451604754 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) = -231.692274829 A.U. after 13 cycles Convg = 0.1649D-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 -0.004520402 0.000586438 0.002054583 2 1 -0.000481849 0.000548422 -0.000795269 3 6 -0.000705750 -0.001087392 0.000445525 4 1 -0.000978556 0.000276418 -0.000121787 5 1 0.000816642 -0.000048280 -0.001015151 6 6 0.001498869 0.000714287 -0.001573184 7 1 0.000301698 0.001356004 0.000430653 8 1 -0.000001344 -0.000951108 0.000273597 9 6 0.004892576 0.000042443 -0.000476302 10 1 -0.000256169 0.000115244 -0.000404452 11 1 -0.000219712 -0.000054074 -0.000005094 12 6 -0.000024859 -0.005947174 0.003047463 13 1 0.000037941 0.000743766 0.000075375 14 6 -0.001754362 0.003271589 -0.002477170 15 1 0.000815589 0.000205653 0.000477335 16 1 0.000579688 0.000227763 0.000063877 ------------------------------------------------------------------- Cartesian Forces: Max 0.005947174 RMS 0.001645954 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004405956 RMS 0.000960524 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 DE= -1.48D-03 DEPred=-1.58D-03 R= 9.40D-01 SS= 1.41D+00 RLast= 6.31D-01 DXNew= 1.4270D+00 1.8925D+00 Trust test= 9.40D-01 RLast= 6.31D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00199 0.00254 0.00343 0.01272 0.01607 Eigenvalues --- 0.02681 0.02689 0.02761 0.03288 0.04004 Eigenvalues --- 0.04368 0.05352 0.05475 0.09067 0.09433 Eigenvalues --- 0.12288 0.12754 0.14594 0.15988 0.16000 Eigenvalues --- 0.16002 0.16003 0.16100 0.19926 0.21950 Eigenvalues --- 0.22150 0.23690 0.27877 0.28681 0.31058 Eigenvalues --- 0.37064 0.37223 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37233 0.37358 0.37782 Eigenvalues --- 0.53930 0.58784 RFO step: Lambda=-7.24443189D-04 EMin= 1.99140995D-03 Quartic linear search produced a step of 0.32599. Iteration 1 RMS(Cart)= 0.08221930 RMS(Int)= 0.00328480 Iteration 2 RMS(Cart)= 0.00487254 RMS(Int)= 0.00011677 Iteration 3 RMS(Cart)= 0.00001028 RMS(Int)= 0.00011645 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011645 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03153 -0.00041 -0.00046 0.00006 -0.00040 2.03113 R2 2.85524 -0.00090 -0.00075 -0.00568 -0.00643 2.84880 R3 2.49400 -0.00441 -0.00152 -0.01041 -0.01193 2.48207 R4 2.04767 0.00070 -0.00020 0.00273 0.00252 2.05020 R5 2.05212 0.00101 -0.00018 0.00381 0.00363 2.05575 R6 2.93084 0.00145 0.00231 0.00316 0.00547 2.93631 R7 2.04952 0.00142 0.00042 0.00508 0.00549 2.05501 R8 2.04606 0.00062 -0.00057 0.00248 0.00191 2.04797 R9 2.85363 -0.00011 -0.00115 -0.00283 -0.00398 2.84966 R10 2.03059 0.00009 -0.00025 0.00053 0.00028 2.03087 R11 2.02829 0.00013 0.00006 0.00052 0.00058 2.02887 R12 2.03402 0.00023 -0.00027 0.00123 0.00096 2.03498 R13 2.49450 -0.00391 -0.00142 -0.00927 -0.01068 2.48382 R14 2.02822 0.00015 0.00007 0.00055 0.00062 2.02884 R15 2.03069 -0.00017 -0.00031 -0.00016 -0.00047 2.03022 A1 2.02071 -0.00066 -0.00168 -0.00636 -0.00813 2.01258 A2 2.09495 -0.00043 0.00010 -0.00136 -0.00135 2.09360 A3 2.16751 0.00109 0.00175 0.00780 0.00946 2.17697 A4 1.91455 -0.00062 -0.00219 -0.00001 -0.00216 1.91239 A5 1.91311 0.00006 0.00077 0.00021 0.00095 1.91406 A6 1.95894 0.00050 -0.00318 -0.00476 -0.00795 1.95099 A7 1.87325 0.00018 -0.00051 0.00304 0.00252 1.87577 A8 1.90210 0.00035 0.00465 0.00635 0.01100 1.91310 A9 1.89985 -0.00048 0.00061 -0.00448 -0.00390 1.89595 A10 1.89102 -0.00051 0.00592 0.00090 0.00682 1.89783 A11 1.90889 -0.00013 -0.00164 -0.00309 -0.00478 1.90411 A12 1.94968 0.00116 -0.00168 0.00046 -0.00126 1.94842 A13 1.88011 0.00027 0.00040 0.00258 0.00300 1.88311 A14 1.90438 -0.00014 -0.00186 0.00620 0.00433 1.90871 A15 1.92807 -0.00068 -0.00089 -0.00677 -0.00770 1.92037 A16 2.12888 -0.00004 -0.00074 0.00072 -0.00006 2.12882 A17 2.12317 0.00019 0.00003 0.00223 0.00220 2.12537 A18 2.03110 -0.00015 0.00070 -0.00279 -0.00215 2.02895 A19 2.02364 -0.00184 0.00029 -0.01189 -0.01201 2.01162 A20 2.16893 0.00255 -0.00100 0.01434 0.01292 2.18185 A21 2.09008 -0.00069 0.00056 -0.00054 -0.00041 2.08967 A22 2.12559 0.00023 0.00067 0.00274 0.00308 2.12867 A23 2.12347 0.00007 -0.00154 0.00144 -0.00041 2.12306 A24 2.03402 -0.00028 0.00095 -0.00347 -0.00284 2.03119 D1 -2.97759 -0.00059 -0.04356 -0.12164 -0.16522 3.14037 D2 1.25295 -0.00048 -0.04210 -0.12546 -0.16757 1.08539 D3 -0.86039 -0.00024 -0.04130 -0.11676 -0.15806 -1.01846 D4 0.15694 -0.00046 -0.05762 -0.10970 -0.16732 -0.01038 D5 -1.89570 -0.00035 -0.05616 -0.11352 -0.16967 -2.06537 D6 2.27414 -0.00011 -0.05536 -0.10483 -0.16017 2.11397 D7 3.12305 0.00048 -0.00569 0.02439 0.01869 -3.14144 D8 -0.00981 0.00001 -0.00219 0.00226 0.00005 -0.00976 D9 -0.01120 0.00035 0.00890 0.01199 0.02090 0.00971 D10 3.13912 -0.00013 0.01240 -0.01015 0.00227 3.14139 D11 -3.02460 0.00030 0.02851 0.00701 0.03555 -2.98905 D12 -0.97969 0.00027 0.03142 0.00890 0.04033 -0.93936 D13 1.16034 0.00009 0.02798 -0.00155 0.02646 1.18680 D14 -0.90028 0.00010 0.02691 0.00827 0.03517 -0.86511 D15 1.14464 0.00006 0.02983 0.01015 0.03995 1.18459 D16 -2.99852 -0.00011 0.02638 -0.00029 0.02608 -2.97244 D17 1.13763 0.00023 0.02919 0.01293 0.04213 1.17975 D18 -3.10065 0.00020 0.03211 0.01482 0.04691 -3.05374 D19 -0.96062 0.00002 0.02866 0.00438 0.03304 -0.92758 D20 1.15061 0.00006 -0.06059 0.02130 -0.03936 1.11126 D21 -1.95537 -0.00070 -0.04434 -0.04122 -0.08552 -2.04088 D22 -0.93978 0.00006 -0.06569 0.01582 -0.04993 -0.98971 D23 2.23742 -0.00070 -0.04944 -0.04670 -0.09609 2.14133 D24 -3.00354 0.00022 -0.06450 0.01290 -0.05164 -3.05518 D25 0.17367 -0.00055 -0.04825 -0.04961 -0.09780 0.07587 D26 3.10471 0.00118 -0.01406 0.07078 0.05679 -3.12169 D27 -0.02122 -0.00011 0.00072 0.01481 0.01561 -0.00561 D28 0.00000 0.00041 0.00276 0.00623 0.00892 0.00892 D29 -3.12593 -0.00089 0.01755 -0.04974 -0.03226 3.12500 Item Value Threshold Converged? Maximum Force 0.004406 0.000450 NO RMS Force 0.000961 0.000300 NO Maximum Displacement 0.339221 0.001800 NO RMS Displacement 0.081747 0.001200 NO Predicted change in Energy=-5.027287D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.357572 -0.398156 -0.296407 2 1 0 -0.783799 -1.162658 -0.787916 3 6 0 -0.705564 0.959819 -0.237988 4 1 0 -1.361667 1.656297 0.273378 5 1 0 -0.552444 1.336160 -1.247124 6 6 0 0.668006 0.909276 0.486672 7 1 0 1.020306 1.926765 0.638916 8 1 0 0.538352 0.452514 1.460862 9 6 0 -2.535227 -0.685203 0.209459 10 1 0 -3.136149 0.053697 0.707331 11 1 0 -2.955231 -1.670851 0.140315 12 6 0 1.690181 0.140592 -0.312245 13 1 0 1.946410 0.570786 -1.265618 14 6 0 2.270715 -0.972238 0.077866 15 1 0 3.006941 -1.470491 -0.524104 16 1 0 2.049441 -1.419908 1.029100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074830 0.000000 3 C 1.507522 2.193957 0.000000 4 H 2.132005 3.067047 1.084919 0.000000 5 H 2.135403 2.551174 1.087858 1.751929 0.000000 6 C 2.534868 2.832882 1.553828 2.173272 2.162817 7 H 3.454619 3.851646 2.163925 2.424988 2.525768 8 H 2.721427 3.068202 2.165820 2.543479 3.050222 9 C 1.313456 2.071285 2.500795 2.619914 3.184175 10 H 2.091649 3.041189 2.760874 2.430108 3.484269 11 H 2.088778 2.415573 3.482031 3.691485 4.091514 12 C 3.095045 2.836424 2.533030 3.457469 2.707905 13 H 3.576942 3.269108 2.870598 3.806602 2.613506 14 C 3.692441 3.180549 3.562421 4.487941 3.880016 15 H 4.500080 3.812357 4.446454 5.431161 4.590127 16 H 3.795878 3.375644 3.854693 4.655084 4.421189 6 7 8 9 10 6 C 0.000000 7 H 1.087464 0.000000 8 H 1.083738 1.755361 0.000000 9 C 3.588860 4.432677 3.508176 0.000000 10 H 3.905419 4.559516 3.772111 1.074689 0.000000 11 H 4.461487 5.384825 4.296236 1.073632 1.824364 12 C 1.507973 2.131632 2.137268 4.336841 4.933614 13 H 2.195315 2.514677 3.070881 4.882461 5.476523 14 C 2.505173 3.206637 2.635086 4.816304 5.539219 15 H 3.486484 4.103740 3.705667 5.645389 6.448033 16 H 2.761827 3.523008 2.444539 4.714953 5.400499 11 12 13 14 15 11 H 0.000000 12 C 5.006595 0.000000 13 H 5.570248 1.076866 0.000000 14 C 5.272805 1.314380 2.071484 0.000000 15 H 6.002424 2.091489 2.416895 1.073616 0.000000 16 H 5.089170 2.088883 3.039607 1.074345 1.825324 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.352046 -0.401753 -0.311656 2 1 0 -0.771169 -1.174192 -0.781954 3 6 0 -0.699822 0.956535 -0.263920 4 1 0 -1.363398 1.661322 0.225969 5 1 0 -0.530214 1.317022 -1.276203 6 6 0 0.661918 0.916371 0.483364 7 1 0 1.012659 1.935874 0.625393 8 1 0 0.516260 0.474914 1.462337 9 6 0 -2.537913 -0.680114 0.179670 10 1 0 -3.146061 0.066844 0.656292 11 1 0 -2.957653 -1.666441 0.119140 12 6 0 1.696059 0.134670 -0.287011 13 1 0 1.967918 0.549802 -1.242730 14 6 0 2.269257 -0.972336 0.129616 15 1 0 3.014577 -1.480385 -0.452652 16 1 0 2.032367 -1.404999 1.084029 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0241867 1.9333991 1.6618955 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.8193588485 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) = -231.692592715 A.U. after 12 cycles Convg = 0.8437D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003617975 0.000245840 -0.002249373 2 1 0.000032900 -0.000460310 0.000088191 3 6 -0.000575306 0.001359501 0.000207340 4 1 0.000683130 0.000083057 0.000113975 5 1 -0.000056233 -0.000153398 0.000425875 6 6 -0.001552438 -0.000751730 0.000447084 7 1 -0.000124261 -0.000681789 -0.000568863 8 1 -0.000192247 0.000431542 0.000211156 9 6 -0.003538461 -0.000602083 0.000951983 10 1 -0.000059520 0.000001608 0.000247694 11 1 0.000141770 0.000019074 0.000354768 12 6 0.000694852 0.003243672 -0.000708362 13 1 -0.000281742 -0.000273004 -0.000577186 14 6 0.002269326 -0.001516023 0.001563399 15 1 -0.000788751 -0.000377919 -0.000378799 16 1 -0.000270992 -0.000568038 -0.000128881 ------------------------------------------------------------------- Cartesian Forces: Max 0.003617975 RMS 0.001143837 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003824608 RMS 0.000693580 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 5 6 DE= -3.18D-04 DEPred=-5.03D-04 R= 6.32D-01 SS= 1.41D+00 RLast= 4.63D-01 DXNew= 2.4000D+00 1.3892D+00 Trust test= 6.32D-01 RLast= 4.63D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 0 Eigenvalues --- 0.00216 0.00255 0.00333 0.01277 0.01670 Eigenvalues --- 0.02680 0.02682 0.02786 0.03893 0.04091 Eigenvalues --- 0.04411 0.05350 0.05487 0.09050 0.09407 Eigenvalues --- 0.12291 0.12832 0.14688 0.15992 0.16000 Eigenvalues --- 0.16001 0.16033 0.16070 0.20193 0.21578 Eigenvalues --- 0.22095 0.23508 0.27979 0.28661 0.30913 Eigenvalues --- 0.37040 0.37215 0.37225 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37238 0.37518 0.37781 Eigenvalues --- 0.53971 0.64294 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-5.76909340D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.77046 0.22954 Iteration 1 RMS(Cart)= 0.00928841 RMS(Int)= 0.00007965 Iteration 2 RMS(Cart)= 0.00010794 RMS(Int)= 0.00001239 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001239 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03113 0.00030 0.00009 0.00049 0.00058 2.03172 R2 2.84880 0.00066 0.00148 0.00058 0.00206 2.85086 R3 2.48207 0.00382 0.00274 0.00262 0.00536 2.48744 R4 2.05020 -0.00031 -0.00058 -0.00003 -0.00060 2.04959 R5 2.05575 -0.00046 -0.00083 -0.00004 -0.00087 2.05488 R6 2.93631 -0.00027 -0.00126 0.00020 -0.00106 2.93525 R7 2.05501 -0.00076 -0.00126 -0.00012 -0.00138 2.05363 R8 2.04797 0.00003 -0.00044 0.00057 0.00013 2.04810 R9 2.84966 0.00096 0.00091 0.00233 0.00325 2.85290 R10 2.03087 0.00015 -0.00006 0.00036 0.00029 2.03116 R11 2.02887 -0.00010 -0.00013 -0.00011 -0.00024 2.02863 R12 2.03498 0.00033 -0.00022 0.00093 0.00071 2.03569 R13 2.48382 0.00293 0.00245 0.00174 0.00419 2.48801 R14 2.02884 -0.00015 -0.00014 -0.00021 -0.00035 2.02849 R15 2.03022 0.00018 0.00011 0.00017 0.00028 2.03050 A1 2.01258 0.00061 0.00187 0.00134 0.00320 2.01578 A2 2.09360 0.00001 0.00031 -0.00089 -0.00058 2.09301 A3 2.17697 -0.00062 -0.00217 -0.00051 -0.00269 2.17428 A4 1.91239 0.00050 0.00050 0.00316 0.00365 1.91604 A5 1.91406 -0.00007 -0.00022 0.00023 0.00002 1.91407 A6 1.95099 -0.00008 0.00182 -0.00231 -0.00048 1.95051 A7 1.87577 0.00004 -0.00058 0.00156 0.00098 1.87675 A8 1.91310 -0.00050 -0.00253 -0.00127 -0.00379 1.90930 A9 1.89595 0.00011 0.00090 -0.00127 -0.00037 1.89558 A10 1.89783 -0.00041 -0.00157 -0.00422 -0.00579 1.89205 A11 1.90411 -0.00027 0.00110 0.00105 0.00213 1.90625 A12 1.94842 0.00095 0.00029 0.00356 0.00385 1.95226 A13 1.88311 0.00015 -0.00069 0.00054 -0.00015 1.88296 A14 1.90871 -0.00058 -0.00099 -0.00372 -0.00471 1.90400 A15 1.92037 0.00013 0.00177 0.00263 0.00438 1.92475 A16 2.12882 0.00007 0.00001 0.00006 0.00007 2.12889 A17 2.12537 0.00003 -0.00050 0.00052 0.00002 2.12539 A18 2.02895 -0.00010 0.00049 -0.00054 -0.00005 2.02891 A19 2.01162 0.00010 0.00276 -0.00292 -0.00014 2.01148 A20 2.18185 0.00005 -0.00297 0.00403 0.00109 2.18293 A21 2.08967 -0.00015 0.00009 -0.00104 -0.00093 2.08874 A22 2.12867 -0.00027 -0.00071 -0.00077 -0.00152 2.12715 A23 2.12306 0.00042 0.00009 0.00207 0.00212 2.12518 A24 2.03119 -0.00013 0.00065 -0.00094 -0.00034 2.03085 D1 3.14037 0.00032 0.03793 -0.03642 0.00151 -3.14130 D2 1.08539 0.00002 0.03846 -0.04032 -0.00186 1.08353 D3 -1.01846 -0.00002 0.03628 -0.03738 -0.00109 -1.01955 D4 -0.01038 0.00013 0.03841 -0.04348 -0.00507 -0.01545 D5 -2.06537 -0.00018 0.03895 -0.04739 -0.00844 -2.07381 D6 2.11397 -0.00022 0.03677 -0.04444 -0.00768 2.10629 D7 -3.14144 -0.00026 -0.00429 -0.00184 -0.00613 3.13561 D8 -0.00976 0.00022 -0.00001 0.00405 0.00404 -0.00572 D9 0.00971 -0.00006 -0.00480 0.00552 0.00072 0.01042 D10 3.14139 0.00041 -0.00052 0.01140 0.01088 -3.13091 D11 -2.98905 -0.00019 -0.00816 -0.00541 -0.01358 -3.00263 D12 -0.93936 -0.00039 -0.00926 -0.00657 -0.01584 -0.95520 D13 1.18680 0.00021 -0.00607 -0.00022 -0.00630 1.18050 D14 -0.86511 0.00004 -0.00807 -0.00382 -0.01189 -0.87700 D15 1.18459 -0.00016 -0.00917 -0.00498 -0.01415 1.17044 D16 -2.97244 0.00044 -0.00599 0.00137 -0.00461 -2.97705 D17 1.17975 -0.00013 -0.00967 -0.00338 -0.01305 1.16671 D18 -3.05374 -0.00033 -0.01077 -0.00454 -0.01531 -3.06904 D19 -0.92758 0.00027 -0.00758 0.00181 -0.00576 -0.93334 D20 1.11126 -0.00052 0.00903 -0.03375 -0.02472 1.08654 D21 -2.04088 -0.00001 0.01963 -0.02548 -0.00586 -2.04675 D22 -0.98971 -0.00022 0.01146 -0.02827 -0.01680 -1.00651 D23 2.14133 0.00029 0.02206 -0.01999 0.00205 2.14338 D24 -3.05518 -0.00014 0.01185 -0.02824 -0.01637 -3.07155 D25 0.07587 0.00037 0.02245 -0.01997 0.00248 0.07835 D26 -3.12169 -0.00108 -0.01304 -0.01420 -0.02725 3.13425 D27 -0.00561 0.00021 -0.00358 0.00346 -0.00014 -0.00575 D28 0.00892 -0.00054 -0.00205 -0.00559 -0.00762 0.00130 D29 3.12500 0.00075 0.00741 0.01207 0.01949 -3.13870 Item Value Threshold Converged? Maximum Force 0.003825 0.000450 NO RMS Force 0.000694 0.000300 NO Maximum Displacement 0.028160 0.001800 NO RMS Displacement 0.009314 0.001200 NO Predicted change in Energy=-7.412006D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.356992 -0.395668 -0.306119 2 1 0 -0.784406 -1.158137 -0.802817 3 6 0 -0.706615 0.963830 -0.237686 4 1 0 -1.360252 1.657812 0.279520 5 1 0 -0.552467 1.346855 -1.243648 6 6 0 0.665772 0.909642 0.487753 7 1 0 1.017919 1.927525 0.632306 8 1 0 0.535026 0.460653 1.465483 9 6 0 -2.533949 -0.687351 0.206054 10 1 0 -3.131587 0.047516 0.714081 11 1 0 -2.950542 -1.674479 0.139405 12 6 0 1.692287 0.140377 -0.308280 13 1 0 1.934823 0.558454 -1.271004 14 6 0 2.277475 -0.971242 0.085789 15 1 0 2.997382 -1.480612 -0.526197 16 1 0 2.058824 -1.418775 1.037860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075138 0.000000 3 C 1.508611 2.197310 0.000000 4 H 2.135360 3.071257 1.084599 0.000000 5 H 2.136026 2.554038 1.087396 1.751928 0.000000 6 C 2.534885 2.836247 1.553269 2.169768 2.161715 7 H 3.452255 3.850878 2.158613 2.419276 2.514457 8 H 2.729760 3.083272 2.166943 2.536094 3.050801 9 C 1.316294 2.073732 2.502491 2.623500 3.188402 10 H 2.094375 3.043655 2.761518 2.433007 3.488960 11 H 2.091232 2.417961 3.483975 3.694972 4.097811 12 C 3.096038 2.839843 2.537280 3.459207 2.714668 13 H 3.560533 3.249629 2.865182 3.803976 2.609394 14 C 3.700570 3.193691 3.571264 4.492495 3.892241 15 H 4.492895 3.805579 4.447261 5.430273 4.594642 16 H 3.810620 3.397054 3.866714 4.661603 4.435406 6 7 8 9 10 6 C 0.000000 7 H 1.086733 0.000000 8 H 1.083809 1.754731 0.000000 9 C 3.587194 4.431144 3.510368 0.000000 10 H 3.900567 4.556261 3.765546 1.074845 0.000000 11 H 4.458335 5.382013 4.297261 1.073504 1.824362 12 C 1.509692 2.129172 2.141977 4.337136 4.931896 13 H 2.197055 2.517470 3.075282 4.868641 5.465357 14 C 2.509359 3.207493 2.643863 4.821292 5.539906 15 H 3.489672 4.108016 3.714633 5.635697 6.437214 16 H 2.768526 3.527843 2.457046 4.724452 5.403258 11 12 13 14 15 11 H 0.000000 12 C 5.004996 0.000000 13 H 5.553561 1.077242 0.000000 14 C 5.275374 1.316598 2.073226 0.000000 15 H 5.988189 2.092455 2.416932 1.073429 0.000000 16 H 5.095719 2.092223 3.042312 1.074492 1.825100 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.352452 -0.401390 -0.318274 2 1 0 -0.773020 -1.171607 -0.794664 3 6 0 -0.703111 0.959189 -0.262696 4 1 0 -1.363869 1.661238 0.234175 5 1 0 -0.535037 1.326031 -1.272453 6 6 0 0.659087 0.917000 0.482476 7 1 0 1.009177 1.937160 0.615513 8 1 0 0.514805 0.483755 1.465391 9 6 0 -2.536392 -0.685087 0.182158 10 1 0 -3.141029 0.057708 0.669971 11 1 0 -2.952002 -1.673258 0.125618 12 6 0 1.696554 0.135286 -0.286781 13 1 0 1.952407 0.537892 -1.252647 14 6 0 2.276242 -0.969714 0.133182 15 1 0 3.004575 -1.488682 -0.460496 16 1 0 2.044420 -1.401937 1.089203 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9973978 1.9310184 1.6600094 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6503330229 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) = -231.692658896 A.U. after 10 cycles Convg = 0.3850D-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 0.000044907 0.000063903 -0.000092920 2 1 -0.000049992 -0.000024353 0.000071989 3 6 -0.000117735 -0.000134293 -0.000247073 4 1 0.000179728 -0.000146261 0.000010956 5 1 -0.000045704 0.000025699 0.000152561 6 6 0.000152170 -0.000012729 0.000156398 7 1 0.000100576 -0.000053727 0.000031909 8 1 -0.000014198 0.000065234 -0.000122312 9 6 0.000034112 -0.000007157 0.000156672 10 1 0.000021036 0.000018060 -0.000057520 11 1 -0.000007613 0.000021762 -0.000057196 12 6 -0.000177039 -0.000024104 -0.000048374 13 1 0.000096774 0.000016915 0.000000553 14 6 -0.000440285 -0.000026124 -0.000026011 15 1 0.000142255 0.000159432 0.000031495 16 1 0.000081010 0.000057745 0.000038873 ------------------------------------------------------------------- Cartesian Forces: Max 0.000440285 RMS 0.000112530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000294000 RMS 0.000089678 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= -6.62D-05 DEPred=-7.41D-05 R= 8.93D-01 SS= 1.41D+00 RLast= 6.49D-02 DXNew= 2.4000D+00 1.9475D-01 Trust test= 8.93D-01 RLast= 6.49D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 0 Eigenvalues --- 0.00225 0.00255 0.00334 0.01274 0.01666 Eigenvalues --- 0.02677 0.02681 0.02804 0.03948 0.04286 Eigenvalues --- 0.04659 0.05359 0.05481 0.09019 0.09381 Eigenvalues --- 0.12330 0.12742 0.14601 0.15904 0.16000 Eigenvalues --- 0.16002 0.16006 0.16082 0.20023 0.21835 Eigenvalues --- 0.22075 0.23557 0.28141 0.28839 0.30949 Eigenvalues --- 0.37080 0.37185 0.37229 0.37230 0.37230 Eigenvalues --- 0.37230 0.37233 0.37257 0.37448 0.37802 Eigenvalues --- 0.53870 0.64185 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-1.46283440D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.85131 0.11564 0.03305 Iteration 1 RMS(Cart)= 0.00346741 RMS(Int)= 0.00000675 Iteration 2 RMS(Cart)= 0.00000778 RMS(Int)= 0.00000261 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000261 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03172 -0.00004 -0.00007 -0.00002 -0.00009 2.03163 R2 2.85086 -0.00008 -0.00009 0.00005 -0.00005 2.85082 R3 2.48744 -0.00003 -0.00040 0.00056 0.00016 2.48759 R4 2.04959 -0.00020 0.00001 -0.00049 -0.00049 2.04911 R5 2.05488 -0.00014 0.00001 -0.00041 -0.00040 2.05448 R6 2.93525 -0.00003 -0.00002 -0.00014 -0.00016 2.93509 R7 2.05363 -0.00001 0.00002 -0.00014 -0.00011 2.05351 R8 2.04810 -0.00014 -0.00008 -0.00026 -0.00034 2.04776 R9 2.85290 -0.00029 -0.00035 -0.00040 -0.00076 2.85215 R10 2.03116 -0.00003 -0.00005 -0.00001 -0.00006 2.03110 R11 2.02863 -0.00001 0.00002 -0.00007 -0.00005 2.02858 R12 2.03569 0.00003 -0.00014 0.00020 0.00006 2.03575 R13 2.48801 -0.00024 -0.00027 0.00003 -0.00024 2.48777 R14 2.02849 0.00000 0.00003 -0.00005 -0.00002 2.02847 R15 2.03050 -0.00001 -0.00003 0.00002 -0.00001 2.03049 A1 2.01578 0.00014 -0.00021 0.00113 0.00092 2.01670 A2 2.09301 0.00000 0.00013 -0.00025 -0.00011 2.09290 A3 2.17428 -0.00014 0.00009 -0.00092 -0.00083 2.17345 A4 1.91604 -0.00002 -0.00047 -0.00006 -0.00053 1.91551 A5 1.91407 0.00003 -0.00003 0.00095 0.00092 1.91499 A6 1.95051 0.00009 0.00033 0.00029 0.00063 1.95113 A7 1.87675 0.00002 -0.00023 0.00032 0.00009 1.87684 A8 1.90930 -0.00012 0.00020 -0.00189 -0.00169 1.90762 A9 1.89558 0.00000 0.00018 0.00038 0.00056 1.89614 A10 1.89205 0.00014 0.00064 0.00023 0.00087 1.89292 A11 1.90625 -0.00004 -0.00016 -0.00017 -0.00032 1.90592 A12 1.95226 -0.00006 -0.00053 0.00054 0.00001 1.95227 A13 1.88296 -0.00002 -0.00008 0.00000 -0.00007 1.88288 A14 1.90400 -0.00006 0.00056 -0.00117 -0.00062 1.90338 A15 1.92475 0.00005 -0.00040 0.00054 0.00015 1.92490 A16 2.12889 -0.00004 -0.00001 -0.00024 -0.00025 2.12864 A17 2.12539 0.00000 -0.00007 0.00002 -0.00005 2.12534 A18 2.02891 0.00004 0.00008 0.00022 0.00030 2.02920 A19 2.01148 0.00014 0.00042 0.00040 0.00083 2.01231 A20 2.18293 -0.00019 -0.00059 -0.00033 -0.00091 2.18202 A21 2.08874 0.00004 0.00015 -0.00006 0.00010 2.08884 A22 2.12715 -0.00010 0.00012 -0.00081 -0.00067 2.12648 A23 2.12518 0.00005 -0.00030 0.00060 0.00031 2.12549 A24 2.03085 0.00005 0.00014 0.00021 0.00036 2.03121 D1 -3.14130 0.00007 0.00524 0.00220 0.00744 -3.13386 D2 1.08353 0.00004 0.00581 0.00128 0.00709 1.09062 D3 -1.01955 -0.00005 0.00539 -0.00003 0.00535 -1.01420 D4 -0.01545 0.00005 0.00628 -0.00069 0.00560 -0.00986 D5 -2.07381 0.00002 0.00686 -0.00161 0.00525 -2.06856 D6 2.10629 -0.00006 0.00643 -0.00292 0.00351 2.10981 D7 3.13561 0.00003 0.00029 -0.00052 -0.00022 3.13539 D8 -0.00572 -0.00006 -0.00060 -0.00166 -0.00226 -0.00798 D9 0.01042 0.00005 -0.00080 0.00248 0.00169 0.01211 D10 -3.13091 -0.00004 -0.00169 0.00134 -0.00035 -3.13126 D11 -3.00263 0.00003 0.00084 0.00085 0.00169 -3.00094 D12 -0.95520 0.00006 0.00102 0.00089 0.00192 -0.95328 D13 1.18050 0.00006 0.00006 0.00182 0.00188 1.18239 D14 -0.87700 -0.00002 0.00061 -0.00033 0.00028 -0.87672 D15 1.17044 0.00001 0.00078 -0.00028 0.00050 1.17094 D16 -2.97705 0.00001 -0.00018 0.00064 0.00047 -2.97658 D17 1.16671 -0.00006 0.00055 -0.00078 -0.00023 1.16647 D18 -3.06904 -0.00003 0.00073 -0.00074 -0.00001 -3.06905 D19 -0.93334 -0.00003 -0.00023 0.00019 -0.00004 -0.93338 D20 1.08654 0.00010 0.00498 -0.00186 0.00312 1.08966 D21 -2.04675 0.00002 0.00370 -0.00305 0.00065 -2.04610 D22 -1.00651 0.00001 0.00415 -0.00171 0.00244 -1.00408 D23 2.14338 -0.00007 0.00287 -0.00290 -0.00003 2.14335 D24 -3.07155 0.00004 0.00414 -0.00133 0.00281 -3.06874 D25 0.07835 -0.00004 0.00286 -0.00252 0.00034 0.07869 D26 3.13425 0.00022 0.00218 0.00320 0.00537 3.13961 D27 -0.00575 -0.00005 -0.00050 0.00017 -0.00033 -0.00608 D28 0.00130 0.00013 0.00084 0.00196 0.00280 0.00409 D29 -3.13870 -0.00013 -0.00183 -0.00107 -0.00290 3.14159 Item Value Threshold Converged? Maximum Force 0.000294 0.000450 YES RMS Force 0.000090 0.000300 YES Maximum Displacement 0.012413 0.001800 NO RMS Displacement 0.003466 0.001200 NO Predicted change in Energy=-2.656407D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.357673 -0.397191 -0.304545 2 1 0 -0.784273 -1.162213 -0.796249 3 6 0 -0.706543 0.961982 -0.237360 4 1 0 -1.358897 1.655567 0.281453 5 1 0 -0.553872 1.345741 -1.243039 6 6 0 0.666177 0.908522 0.487323 7 1 0 1.018341 1.926227 0.632632 8 1 0 0.536000 0.458762 1.464573 9 6 0 -2.536395 -0.685905 0.205463 10 1 0 -3.134715 0.051647 0.708702 11 1 0 -2.954307 -1.672526 0.140015 12 6 0 1.692714 0.140913 -0.309522 13 1 0 1.937206 0.560840 -1.270979 14 6 0 2.277898 -0.970681 0.084200 15 1 0 3.001592 -1.476530 -0.526223 16 1 0 2.059445 -1.418756 1.036055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075090 0.000000 3 C 1.508587 2.197863 0.000000 4 H 2.134763 3.071078 1.084340 0.000000 5 H 2.136512 2.557839 1.087185 1.751609 0.000000 6 C 2.535332 2.835366 1.553185 2.168267 2.161904 7 H 3.452827 3.850919 2.159139 2.418231 2.515345 8 H 2.729182 3.079285 2.166500 2.534315 3.050528 9 C 1.316377 2.073699 2.501995 2.621978 3.186871 10 H 2.094279 3.043504 2.760392 2.430768 3.484929 11 H 2.091256 2.417862 3.483602 3.693446 4.096934 12 C 3.097490 2.840864 2.536887 3.457710 2.714814 13 H 3.564834 3.255876 2.866825 3.804309 2.611956 14 C 3.700998 3.191984 3.570080 4.490252 3.891824 15 H 4.496366 3.808475 4.447476 5.429202 4.595689 16 H 3.810183 3.392622 3.865254 4.658964 4.434652 6 7 8 9 10 6 C 0.000000 7 H 1.086673 0.000000 8 H 1.083628 1.754489 0.000000 9 C 3.588608 4.431913 3.512155 0.000000 10 H 3.902566 4.557161 3.769779 1.074812 0.000000 11 H 4.459858 5.382901 4.298731 1.073478 1.824480 12 C 1.509292 2.128327 2.141595 4.339839 4.934453 13 H 2.197276 2.516412 3.075231 4.873126 5.468345 14 C 2.508297 3.206140 2.642526 4.824232 5.543603 15 H 3.488540 4.105482 3.713188 5.641786 6.443185 16 H 2.767404 3.526409 2.455521 4.727441 5.408193 11 12 13 14 15 11 H 0.000000 12 C 5.008538 0.000000 13 H 5.559292 1.077272 0.000000 14 C 5.279362 1.316472 2.073195 0.000000 15 H 5.996251 2.091947 2.416290 1.073421 0.000000 16 H 5.099509 2.092280 3.042393 1.074487 1.825293 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.352952 -0.402466 -0.316780 2 1 0 -0.772798 -1.175408 -0.787738 3 6 0 -0.702563 0.957642 -0.262602 4 1 0 -1.362062 1.659598 0.235508 5 1 0 -0.535581 1.324914 -1.272156 6 6 0 0.659740 0.916076 0.482235 7 1 0 1.010017 1.936031 0.615864 8 1 0 0.515640 0.482348 1.464765 9 6 0 -2.538840 -0.682838 0.181127 10 1 0 -3.144081 0.062825 0.663714 11 1 0 -2.955983 -1.670409 0.125900 12 6 0 1.697309 0.135573 -0.287329 13 1 0 1.955482 0.539734 -1.251962 14 6 0 2.276630 -0.969419 0.132762 15 1 0 3.008798 -1.485158 -0.458995 16 1 0 2.044622 -1.401880 1.088624 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0122854 1.9291348 1.6589943 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6529839305 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) = -231.692661028 A.U. after 9 cycles Convg = 0.6095D-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 0.000029732 0.000019118 0.000182516 2 1 -0.000021745 0.000022155 -0.000042878 3 6 -0.000068953 -0.000006017 -0.000029085 4 1 -0.000055731 -0.000007474 -0.000023322 5 1 0.000002215 0.000009057 0.000014720 6 6 0.000045499 -0.000058682 -0.000083772 7 1 -0.000005663 0.000024551 0.000017311 8 1 -0.000003834 0.000001822 -0.000005653 9 6 0.000067431 0.000031576 -0.000079140 10 1 0.000006854 -0.000006559 0.000000545 11 1 -0.000005654 -0.000001886 0.000002569 12 6 -0.000039846 -0.000021067 0.000050439 13 1 0.000010621 -0.000006114 0.000019517 14 6 0.000053317 0.000043273 0.000016748 15 1 -0.000009645 -0.000043001 -0.000018398 16 1 -0.000004598 -0.000000752 -0.000022117 ------------------------------------------------------------------- Cartesian Forces: Max 0.000182516 RMS 0.000042170 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000095983 RMS 0.000027948 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= -2.13D-06 DEPred=-2.66D-06 R= 8.03D-01 SS= 1.41D+00 RLast= 1.75D-02 DXNew= 2.4000D+00 5.2366D-02 Trust test= 8.03D-01 RLast= 1.75D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00227 0.00256 0.00331 0.01365 0.01681 Eigenvalues --- 0.02678 0.02683 0.02850 0.03940 0.04395 Eigenvalues --- 0.04693 0.05391 0.05473 0.09120 0.09406 Eigenvalues --- 0.12265 0.12985 0.14703 0.15856 0.16001 Eigenvalues --- 0.16003 0.16023 0.16064 0.20286 0.21913 Eigenvalues --- 0.22686 0.23514 0.27658 0.29119 0.30981 Eigenvalues --- 0.36845 0.37164 0.37215 0.37229 0.37230 Eigenvalues --- 0.37230 0.37236 0.37312 0.37583 0.37758 Eigenvalues --- 0.54383 0.64274 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-1.28562482D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.76342 0.20304 0.02911 0.00443 Iteration 1 RMS(Cart)= 0.00103501 RMS(Int)= 0.00000094 Iteration 2 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000073 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03163 -0.00001 0.00000 -0.00004 -0.00003 2.03159 R2 2.85082 -0.00009 -0.00003 -0.00026 -0.00029 2.85053 R3 2.48759 -0.00010 -0.00016 0.00001 -0.00015 2.48744 R4 2.04911 0.00002 0.00012 -0.00011 0.00001 2.04912 R5 2.05448 -0.00001 0.00011 -0.00014 -0.00003 2.05445 R6 2.93509 0.00003 0.00005 0.00009 0.00014 2.93523 R7 2.05351 0.00002 0.00005 0.00000 0.00005 2.05356 R8 2.04776 -0.00001 0.00007 -0.00009 -0.00003 2.04773 R9 2.85215 0.00000 0.00009 -0.00016 -0.00007 2.85208 R10 2.03110 -0.00001 0.00000 -0.00002 -0.00002 2.03108 R11 2.02858 0.00000 0.00002 -0.00001 0.00001 2.02859 R12 2.03575 -0.00002 -0.00004 0.00001 -0.00003 2.03572 R13 2.48777 0.00001 -0.00004 0.00002 -0.00002 2.48775 R14 2.02847 0.00002 0.00001 0.00004 0.00005 2.02852 R15 2.03049 -0.00002 0.00000 -0.00003 -0.00004 2.03045 A1 2.01670 -0.00001 -0.00029 0.00025 -0.00004 2.01667 A2 2.09290 0.00000 0.00005 -0.00004 0.00001 2.09291 A3 2.17345 0.00001 0.00025 -0.00019 0.00005 2.17350 A4 1.91551 -0.00001 0.00001 -0.00021 -0.00020 1.91531 A5 1.91499 0.00004 -0.00022 0.00034 0.00012 1.91511 A6 1.95113 -0.00009 -0.00010 -0.00015 -0.00025 1.95089 A7 1.87684 -0.00002 -0.00007 0.00000 -0.00007 1.87677 A8 1.90762 0.00008 0.00048 -0.00010 0.00037 1.90799 A9 1.89614 0.00001 -0.00010 0.00014 0.00003 1.89618 A10 1.89292 -0.00001 -0.00004 0.00014 0.00010 1.89301 A11 1.90592 -0.00002 0.00003 -0.00022 -0.00020 1.90573 A12 1.95227 0.00004 -0.00013 0.00034 0.00021 1.95249 A13 1.88288 0.00000 0.00001 -0.00011 -0.00010 1.88278 A14 1.90338 0.00001 0.00028 -0.00018 0.00011 1.90349 A15 1.92490 -0.00002 -0.00015 0.00002 -0.00013 1.92477 A16 2.12864 0.00000 0.00006 -0.00008 -0.00002 2.12862 A17 2.12534 0.00001 0.00000 0.00005 0.00005 2.12539 A18 2.02920 0.00000 -0.00006 0.00003 -0.00003 2.02918 A19 2.01231 -0.00001 -0.00014 0.00013 0.00000 2.01231 A20 2.18202 0.00004 0.00012 0.00000 0.00013 2.18215 A21 2.08884 -0.00003 0.00001 -0.00013 -0.00012 2.08872 A22 2.12648 0.00002 0.00020 -0.00012 0.00008 2.12656 A23 2.12549 -0.00001 -0.00014 0.00012 -0.00002 2.12547 A24 2.03121 -0.00001 -0.00006 0.00000 -0.00006 2.03115 D1 -3.13386 -0.00003 -0.00108 -0.00093 -0.00201 -3.13587 D2 1.09062 -0.00003 -0.00087 -0.00100 -0.00188 1.08875 D3 -1.01420 0.00000 -0.00053 -0.00131 -0.00184 -1.01603 D4 -0.00986 0.00000 -0.00041 0.00029 -0.00012 -0.00998 D5 -2.06856 0.00001 -0.00021 0.00022 0.00001 -2.06855 D6 2.10981 0.00003 0.00014 -0.00009 0.00005 2.10986 D7 3.13539 0.00001 0.00018 0.00074 0.00091 3.13630 D8 -0.00798 0.00002 0.00040 0.00058 0.00098 -0.00701 D9 0.01211 -0.00002 -0.00052 -0.00054 -0.00105 0.01105 D10 -3.13126 -0.00002 -0.00029 -0.00070 -0.00099 -3.13225 D11 -3.00094 0.00001 -0.00010 -0.00068 -0.00078 -3.00172 D12 -0.95328 0.00000 -0.00010 -0.00086 -0.00096 -0.95424 D13 1.18239 -0.00001 -0.00035 -0.00076 -0.00111 1.18128 D14 -0.87672 0.00000 0.00018 -0.00111 -0.00094 -0.87766 D15 1.17094 -0.00002 0.00018 -0.00130 -0.00112 1.16982 D16 -2.97658 -0.00003 -0.00007 -0.00120 -0.00127 -2.97785 D17 1.16647 0.00002 0.00031 -0.00110 -0.00079 1.16568 D18 -3.06905 0.00000 0.00031 -0.00128 -0.00097 -3.07002 D19 -0.93338 -0.00001 0.00006 -0.00118 -0.00112 -0.93451 D20 1.08966 0.00001 0.00027 0.00018 0.00045 1.09010 D21 -2.04610 0.00001 0.00042 -0.00007 0.00036 -2.04575 D22 -1.00408 0.00000 0.00021 -0.00009 0.00012 -1.00396 D23 2.14335 0.00000 0.00036 -0.00034 0.00003 2.14338 D24 -3.06874 0.00000 0.00011 0.00014 0.00026 -3.06848 D25 0.07869 0.00000 0.00027 -0.00010 0.00016 0.07885 D26 3.13961 -0.00003 -0.00061 -0.00011 -0.00072 3.13890 D27 -0.00608 0.00001 0.00001 0.00021 0.00022 -0.00586 D28 0.00409 -0.00003 -0.00045 -0.00036 -0.00081 0.00328 D29 3.14159 0.00001 0.00018 -0.00005 0.00013 -3.14147 Item Value Threshold Converged? Maximum Force 0.000096 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.003679 0.001800 NO RMS Displacement 0.001035 0.001200 YES Predicted change in Energy=-2.338723D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.357173 -0.396957 -0.304580 2 1 0 -0.784305 -1.161121 -0.798195 3 6 0 -0.706722 0.962368 -0.237292 4 1 0 -1.359461 1.655419 0.281766 5 1 0 -0.554460 1.346516 -1.242866 6 6 0 0.666271 0.909000 0.487032 7 1 0 1.018690 1.926701 0.631938 8 1 0 0.536099 0.459738 1.464498 9 6 0 -2.535546 -0.686370 0.205633 10 1 0 -3.133674 0.050538 0.710023 11 1 0 -2.953412 -1.672958 0.139306 12 6 0 1.692550 0.140680 -0.309390 13 1 0 1.937300 0.560128 -1.270973 14 6 0 2.277397 -0.970940 0.084721 15 1 0 3.000479 -1.477652 -0.525761 16 1 0 2.058667 -1.418692 1.036642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075073 0.000000 3 C 1.508436 2.197689 0.000000 4 H 2.134491 3.070833 1.084347 0.000000 5 H 2.136452 2.557109 1.087167 1.751556 0.000000 6 C 2.535054 2.835733 1.553256 2.168610 2.161979 7 H 3.452705 3.851066 2.159292 2.419053 2.515214 8 H 2.729110 3.080654 2.166410 2.534099 3.050494 9 C 1.316298 2.073622 2.501823 2.621631 3.186767 10 H 2.094188 3.043415 2.760242 2.430407 3.485065 11 H 2.091217 2.417832 3.483444 3.693110 4.096656 12 C 3.096755 2.840498 2.537100 3.458131 2.715598 13 H 3.564194 3.254743 2.867254 3.805166 2.613056 14 C 3.700150 3.192135 3.570202 4.490359 3.892621 15 H 4.495104 3.807755 4.447500 5.429301 4.596493 16 H 3.809303 3.393444 3.865196 4.658712 4.435196 6 7 8 9 10 6 C 0.000000 7 H 1.086698 0.000000 8 H 1.083614 1.754432 0.000000 9 C 3.588318 4.431982 3.511881 0.000000 10 H 3.902085 4.557215 3.768808 1.074802 0.000000 11 H 4.459767 5.383105 4.298977 1.073483 1.824459 12 C 1.509255 2.128392 2.141461 4.338901 4.933535 13 H 2.197227 2.516433 3.075101 4.872420 5.467980 14 C 2.508337 3.206261 2.642488 4.822864 5.542031 15 H 3.488607 4.105773 3.713190 5.639915 6.441301 16 H 2.767487 3.526612 2.455560 4.725851 5.406082 11 12 13 14 15 11 H 0.000000 12 C 5.007552 0.000000 13 H 5.558293 1.077257 0.000000 14 C 5.277989 1.316461 2.073100 0.000000 15 H 5.994103 2.092007 2.416245 1.073449 0.000000 16 H 5.098117 2.092245 3.042294 1.074467 1.825265 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.352524 -0.402242 -0.316850 2 1 0 -0.772882 -1.174290 -0.789860 3 6 0 -0.702842 0.958028 -0.262459 4 1 0 -1.362718 1.659381 0.236014 5 1 0 -0.536330 1.325810 -1.271886 6 6 0 0.659780 0.916492 0.481948 7 1 0 1.010301 1.936428 0.615276 8 1 0 0.515741 0.483149 1.464641 9 6 0 -2.538034 -0.683393 0.181306 10 1 0 -3.143090 0.061577 0.665173 11 1 0 -2.955099 -1.670947 0.125109 12 6 0 1.697061 0.135396 -0.287330 13 1 0 1.955436 0.539191 -1.252044 14 6 0 2.276085 -0.969652 0.132990 15 1 0 3.007622 -1.486172 -0.458918 16 1 0 2.043858 -1.401904 1.088871 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0086491 1.9299747 1.6594346 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6622608829 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) = -231.692661204 A.U. after 8 cycles Convg = 0.4627D-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 -0.000004881 0.000014769 -0.000056463 2 1 0.000007329 -0.000010687 0.000017460 3 6 0.000009052 0.000001648 0.000023915 4 1 -0.000000255 0.000015068 0.000005349 5 1 0.000002361 -0.000006939 -0.000003161 6 6 0.000013632 -0.000001013 -0.000009659 7 1 -0.000008935 0.000010866 0.000002415 8 1 -0.000005474 -0.000003646 0.000009264 9 6 -0.000007710 -0.000008656 -0.000001472 10 1 -0.000000092 -0.000001457 0.000007303 11 1 0.000001826 -0.000001390 0.000010248 12 6 -0.000019750 0.000010811 -0.000002764 13 1 0.000001796 -0.000002828 -0.000000560 14 6 0.000004741 -0.000015226 -0.000004748 15 1 0.000004964 -0.000001006 0.000003956 16 1 0.000001396 -0.000000313 -0.000001084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056463 RMS 0.000011763 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000018339 RMS 0.000006658 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= -1.76D-07 DEPred=-2.34D-07 R= 7.53D-01 Trust test= 7.53D-01 RLast= 5.14D-03 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00225 0.00256 0.00334 0.01537 0.01958 Eigenvalues --- 0.02676 0.02777 0.02931 0.03987 0.04328 Eigenvalues --- 0.04714 0.05361 0.05476 0.09055 0.09467 Eigenvalues --- 0.12292 0.13151 0.14604 0.15748 0.15977 Eigenvalues --- 0.16003 0.16011 0.16044 0.20073 0.21990 Eigenvalues --- 0.22282 0.23323 0.27842 0.29073 0.31083 Eigenvalues --- 0.36853 0.37158 0.37221 0.37230 0.37230 Eigenvalues --- 0.37234 0.37248 0.37289 0.37444 0.37877 Eigenvalues --- 0.54138 0.64571 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.01411015D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.71910 0.22483 0.05255 0.00412 -0.00060 Iteration 1 RMS(Cart)= 0.00032596 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03159 0.00000 0.00001 0.00000 0.00001 2.03160 R2 2.85053 0.00001 0.00007 -0.00009 -0.00002 2.85052 R3 2.48744 0.00001 0.00001 -0.00001 0.00000 2.48744 R4 2.04912 0.00001 0.00003 0.00000 0.00003 2.04915 R5 2.05445 0.00000 0.00004 -0.00003 0.00000 2.05445 R6 2.93523 -0.00001 -0.00002 0.00001 -0.00001 2.93522 R7 2.05356 0.00001 0.00000 0.00002 0.00002 2.05358 R8 2.04773 0.00001 0.00003 0.00000 0.00002 2.04776 R9 2.85208 0.00000 0.00005 -0.00006 -0.00001 2.85207 R10 2.03108 0.00000 0.00001 0.00000 0.00000 2.03109 R11 2.02859 0.00000 0.00000 0.00000 0.00000 2.02859 R12 2.03572 0.00000 0.00000 0.00000 0.00000 2.03572 R13 2.48775 0.00002 0.00000 0.00002 0.00002 2.48777 R14 2.02852 0.00000 -0.00001 0.00002 0.00001 2.02853 R15 2.03045 0.00000 0.00001 -0.00001 0.00000 2.03045 A1 2.01667 0.00000 -0.00006 0.00004 -0.00001 2.01665 A2 2.09291 -0.00001 0.00000 -0.00003 -0.00003 2.09288 A3 2.17350 0.00000 0.00005 -0.00001 0.00004 2.17353 A4 1.91531 0.00001 0.00007 0.00002 0.00009 1.91541 A5 1.91511 0.00000 -0.00008 0.00004 -0.00004 1.91507 A6 1.95089 -0.00001 0.00003 -0.00011 -0.00008 1.95081 A7 1.87677 0.00000 0.00001 -0.00001 0.00000 1.87678 A8 1.90799 0.00000 0.00001 0.00004 0.00005 1.90804 A9 1.89618 0.00000 -0.00004 0.00002 -0.00003 1.89615 A10 1.89301 -0.00001 -0.00005 0.00002 -0.00003 1.89298 A11 1.90573 0.00000 0.00006 -0.00010 -0.00004 1.90569 A12 1.95249 -0.00001 -0.00007 0.00004 -0.00003 1.95245 A13 1.88278 0.00000 0.00004 -0.00004 -0.00001 1.88277 A14 1.90349 0.00001 0.00002 0.00007 0.00009 1.90359 A15 1.92477 0.00000 0.00001 0.00002 0.00002 1.92479 A16 2.12862 0.00000 0.00002 -0.00001 0.00001 2.12863 A17 2.12539 0.00000 -0.00001 0.00003 0.00002 2.12541 A18 2.02918 0.00000 -0.00001 -0.00002 -0.00003 2.02914 A19 2.01231 0.00000 -0.00005 0.00004 -0.00001 2.01229 A20 2.18215 0.00001 0.00002 0.00003 0.00005 2.18220 A21 2.08872 -0.00001 0.00003 -0.00007 -0.00004 2.08868 A22 2.12656 0.00000 0.00002 0.00001 0.00004 2.12659 A23 2.12547 0.00000 -0.00002 0.00002 0.00000 2.12547 A24 2.03115 0.00000 0.00000 -0.00003 -0.00004 2.03111 D1 -3.13587 0.00001 0.00004 -0.00001 0.00003 -3.13584 D2 1.08875 0.00000 0.00004 -0.00004 0.00000 1.08874 D3 -1.01603 0.00001 0.00012 -0.00002 0.00011 -1.01593 D4 -0.00998 -0.00001 -0.00036 -0.00037 -0.00073 -0.01071 D5 -2.06855 -0.00001 -0.00037 -0.00040 -0.00077 -2.06932 D6 2.10986 -0.00001 -0.00028 -0.00038 -0.00066 2.10920 D7 3.13630 -0.00001 -0.00021 -0.00034 -0.00055 3.13575 D8 -0.00701 0.00000 -0.00016 0.00000 -0.00016 -0.00717 D9 0.01105 0.00000 0.00021 0.00004 0.00025 0.01130 D10 -3.13225 0.00002 0.00026 0.00038 0.00064 -3.13161 D11 -3.00172 0.00000 0.00019 -0.00017 0.00003 -3.00169 D12 -0.95424 -0.00001 0.00024 -0.00027 -0.00003 -0.95426 D13 1.18128 -0.00001 0.00024 -0.00029 -0.00005 1.18123 D14 -0.87766 0.00001 0.00031 -0.00018 0.00013 -0.87753 D15 1.16982 0.00000 0.00036 -0.00028 0.00008 1.16990 D16 -2.97785 0.00000 0.00036 -0.00031 0.00005 -2.97780 D17 1.16568 0.00001 0.00031 -0.00016 0.00015 1.16583 D18 -3.07002 0.00000 0.00036 -0.00026 0.00009 -3.06993 D19 -0.93451 0.00000 0.00036 -0.00029 0.00007 -0.93444 D20 1.09010 0.00000 -0.00024 0.00033 0.00009 1.09020 D21 -2.04575 0.00000 -0.00017 0.00016 -0.00001 -2.04576 D22 -1.00396 0.00001 -0.00014 0.00024 0.00009 -1.00386 D23 2.14338 0.00000 -0.00007 0.00006 -0.00001 2.14337 D24 -3.06848 0.00000 -0.00020 0.00024 0.00003 -3.06845 D25 0.07885 0.00000 -0.00013 0.00006 -0.00007 0.07879 D26 3.13890 0.00000 0.00003 0.00008 0.00011 3.13901 D27 -0.00586 0.00000 -0.00003 0.00008 0.00004 -0.00581 D28 0.00328 0.00000 0.00010 -0.00010 0.00000 0.00328 D29 -3.14147 0.00000 0.00004 -0.00010 -0.00007 -3.14154 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000971 0.001800 YES RMS Displacement 0.000326 0.001200 YES Predicted change in Energy=-2.568555D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0751 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5084 -DE/DX = 0.0 ! ! R3 R(1,9) 1.3163 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0843 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0872 -DE/DX = 0.0 ! ! R6 R(3,6) 1.5533 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0867 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0836 -DE/DX = 0.0 ! ! R9 R(6,12) 1.5093 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0748 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0735 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0773 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3165 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0734 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0745 -DE/DX = 0.0 ! ! A1 A(2,1,3) 115.5465 -DE/DX = 0.0 ! ! A2 A(2,1,9) 119.9151 -DE/DX = 0.0 ! ! A3 A(3,1,9) 124.5323 -DE/DX = 0.0 ! ! A4 A(1,3,4) 109.7393 -DE/DX = 0.0 ! ! A5 A(1,3,5) 109.7278 -DE/DX = 0.0 ! ! A6 A(1,3,6) 111.7776 -DE/DX = 0.0 ! ! A7 A(4,3,5) 107.5313 -DE/DX = 0.0 ! ! A8 A(4,3,6) 109.3199 -DE/DX = 0.0 ! ! A9 A(5,3,6) 108.6429 -DE/DX = 0.0 ! ! A10 A(3,6,7) 108.4616 -DE/DX = 0.0 ! ! A11 A(3,6,8) 109.1902 -DE/DX = 0.0 ! ! A12 A(3,6,12) 111.8692 -DE/DX = 0.0 ! ! A13 A(7,6,8) 107.8754 -DE/DX = 0.0 ! ! A14 A(7,6,12) 109.0621 -DE/DX = 0.0 ! ! A15 A(8,6,12) 110.2812 -DE/DX = 0.0 ! ! A16 A(1,9,10) 121.961 -DE/DX = 0.0 ! ! A17 A(1,9,11) 121.7757 -DE/DX = 0.0 ! ! A18 A(10,9,11) 116.2632 -DE/DX = 0.0 ! ! A19 A(6,12,13) 115.2967 -DE/DX = 0.0 ! ! A20 A(6,12,14) 125.0279 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.6746 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.8428 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.7806 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.3763 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -179.672 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 62.3806 -DE/DX = 0.0 ! ! D3 D(2,1,3,6) -58.2145 -DE/DX = 0.0 ! ! D4 D(9,1,3,4) -0.5717 -DE/DX = 0.0 ! ! D5 D(9,1,3,5) -118.5191 -DE/DX = 0.0 ! ! D6 D(9,1,3,6) 120.8859 -DE/DX = 0.0 ! ! D7 D(2,1,9,10) 179.6968 -DE/DX = 0.0 ! ! D8 D(2,1,9,11) -0.4014 -DE/DX = 0.0 ! ! D9 D(3,1,9,10) 0.6333 -DE/DX = 0.0 ! ! D10 D(3,1,9,11) -179.4649 -DE/DX = 0.0 ! ! D11 D(1,3,6,7) -171.9858 -DE/DX = 0.0 ! ! D12 D(1,3,6,8) -54.6738 -DE/DX = 0.0 ! ! D13 D(1,3,6,12) 67.6822 -DE/DX = 0.0 ! ! D14 D(4,3,6,7) -50.2862 -DE/DX = 0.0 ! ! D15 D(4,3,6,8) 67.0258 -DE/DX = 0.0 ! ! D16 D(4,3,6,12) -170.6183 -DE/DX = 0.0 ! ! D17 D(5,3,6,7) 66.7887 -DE/DX = 0.0 ! ! D18 D(5,3,6,8) -175.8993 -DE/DX = 0.0 ! ! D19 D(5,3,6,12) -53.5434 -DE/DX = 0.0 ! ! D20 D(3,6,12,13) 62.4583 -DE/DX = 0.0 ! ! D21 D(3,6,12,14) -117.2126 -DE/DX = 0.0 ! ! D22 D(7,6,12,13) -57.5227 -DE/DX = 0.0 ! ! D23 D(7,6,12,14) 122.8064 -DE/DX = 0.0 ! ! D24 D(8,6,12,13) -175.8111 -DE/DX = 0.0 ! ! D25 D(8,6,12,14) 4.518 -DE/DX = 0.0 ! ! D26 D(6,12,14,15) 179.8457 -DE/DX = 0.0 ! ! D27 D(6,12,14,16) -0.3356 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 0.1881 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) -179.9931 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.357173 -0.396957 -0.304580 2 1 0 -0.784305 -1.161121 -0.798195 3 6 0 -0.706722 0.962368 -0.237292 4 1 0 -1.359461 1.655419 0.281766 5 1 0 -0.554460 1.346516 -1.242866 6 6 0 0.666271 0.909000 0.487032 7 1 0 1.018690 1.926701 0.631938 8 1 0 0.536099 0.459738 1.464498 9 6 0 -2.535546 -0.686370 0.205633 10 1 0 -3.133674 0.050538 0.710023 11 1 0 -2.953412 -1.672958 0.139306 12 6 0 1.692550 0.140680 -0.309390 13 1 0 1.937300 0.560128 -1.270973 14 6 0 2.277397 -0.970940 0.084721 15 1 0 3.000479 -1.477652 -0.525761 16 1 0 2.058667 -1.418692 1.036642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075073 0.000000 3 C 1.508436 2.197689 0.000000 4 H 2.134491 3.070833 1.084347 0.000000 5 H 2.136452 2.557109 1.087167 1.751556 0.000000 6 C 2.535054 2.835733 1.553256 2.168610 2.161979 7 H 3.452705 3.851066 2.159292 2.419053 2.515214 8 H 2.729110 3.080654 2.166410 2.534099 3.050494 9 C 1.316298 2.073622 2.501823 2.621631 3.186767 10 H 2.094188 3.043415 2.760242 2.430407 3.485065 11 H 2.091217 2.417832 3.483444 3.693110 4.096656 12 C 3.096755 2.840498 2.537100 3.458131 2.715598 13 H 3.564194 3.254743 2.867254 3.805166 2.613056 14 C 3.700150 3.192135 3.570202 4.490359 3.892621 15 H 4.495104 3.807755 4.447500 5.429301 4.596493 16 H 3.809303 3.393444 3.865196 4.658712 4.435196 6 7 8 9 10 6 C 0.000000 7 H 1.086698 0.000000 8 H 1.083614 1.754432 0.000000 9 C 3.588318 4.431982 3.511881 0.000000 10 H 3.902085 4.557215 3.768808 1.074802 0.000000 11 H 4.459767 5.383105 4.298977 1.073483 1.824459 12 C 1.509255 2.128392 2.141461 4.338901 4.933535 13 H 2.197227 2.516433 3.075101 4.872420 5.467980 14 C 2.508337 3.206261 2.642488 4.822864 5.542031 15 H 3.488607 4.105773 3.713190 5.639915 6.441301 16 H 2.767487 3.526612 2.455560 4.725851 5.406082 11 12 13 14 15 11 H 0.000000 12 C 5.007552 0.000000 13 H 5.558293 1.077257 0.000000 14 C 5.277989 1.316461 2.073100 0.000000 15 H 5.994103 2.092007 2.416245 1.073449 0.000000 16 H 5.098117 2.092245 3.042294 1.074467 1.825265 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.352524 -0.402242 -0.316850 2 1 0 -0.772882 -1.174290 -0.789860 3 6 0 -0.702842 0.958028 -0.262459 4 1 0 -1.362718 1.659381 0.236014 5 1 0 -0.536330 1.325810 -1.271886 6 6 0 0.659780 0.916492 0.481948 7 1 0 1.010301 1.936428 0.615276 8 1 0 0.515741 0.483149 1.464641 9 6 0 -2.538034 -0.683393 0.181306 10 1 0 -3.143090 0.061577 0.665173 11 1 0 -2.955099 -1.670947 0.125109 12 6 0 1.697061 0.135396 -0.287330 13 1 0 1.955436 0.539191 -1.252044 14 6 0 2.276085 -0.969652 0.132990 15 1 0 3.007622 -1.486172 -0.458918 16 1 0 2.043858 -1.401904 1.088871 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0086491 1.9299747 1.6594346 ********************************************************************** 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 -- -11.17352 -11.16857 -11.16830 -11.16781 -11.15877 Alpha occ. eigenvalues -- -11.15412 -1.09976 -1.04994 -0.97708 -0.86554 Alpha occ. eigenvalues -- -0.76630 -0.74784 -0.65286 -0.63719 -0.60048 Alpha occ. eigenvalues -- -0.59747 -0.54805 -0.52246 -0.50761 -0.47399 Alpha occ. eigenvalues -- -0.46477 -0.36990 -0.35246 Alpha virt. eigenvalues -- 0.18423 0.19629 0.29151 0.30099 0.30627 Alpha virt. eigenvalues -- 0.30957 0.33291 0.35808 0.36382 0.37592 Alpha virt. eigenvalues -- 0.38115 0.38941 0.43553 0.50523 0.52541 Alpha virt. eigenvalues -- 0.59832 0.60600 0.86676 0.87430 0.94277 Alpha virt. eigenvalues -- 0.95011 0.96971 1.01303 1.02699 1.04078 Alpha virt. eigenvalues -- 1.08676 1.10367 1.11575 1.11997 1.14074 Alpha virt. eigenvalues -- 1.17226 1.19479 1.29576 1.31553 1.34792 Alpha virt. eigenvalues -- 1.34972 1.38376 1.40006 1.40323 1.43621 Alpha virt. eigenvalues -- 1.44694 1.53728 1.59667 1.63879 1.66023 Alpha virt. eigenvalues -- 1.73926 1.77061 2.01326 2.08155 2.32997 Alpha virt. eigenvalues -- 2.48421 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.290708 0.394986 0.265647 -0.050626 -0.048369 -0.090448 2 H 0.394986 0.441876 -0.039532 0.002173 -0.000046 -0.001728 3 C 0.265647 -0.039532 5.462602 0.393966 0.383749 0.248865 4 H -0.050626 0.002173 0.393966 0.491681 -0.023284 -0.037509 5 H -0.048369 -0.000046 0.383749 -0.023284 0.514247 -0.048713 6 C -0.090448 -0.001728 0.248865 -0.037509 -0.048713 5.455926 7 H 0.004085 0.000020 -0.044831 -0.002192 -0.000458 0.386852 8 H -0.000313 0.000339 -0.041339 -0.000745 0.003157 0.388733 9 C 0.544575 -0.038965 -0.080362 0.001974 0.000660 0.000544 10 H -0.054821 0.002189 -0.001840 0.002397 0.000083 0.000012 11 H -0.051776 -0.001941 0.002671 0.000058 -0.000066 -0.000070 12 C -0.000168 0.004259 -0.091464 0.003525 -0.001453 0.270163 13 H 0.000154 0.000078 0.000038 -0.000037 0.001978 -0.040631 14 C 0.000110 0.001673 0.000615 -0.000048 0.000180 -0.078907 15 H 0.000002 0.000035 -0.000071 0.000001 0.000000 0.002579 16 H 0.000066 0.000050 0.000001 0.000000 0.000006 -0.001787 7 8 9 10 11 12 1 C 0.004085 -0.000313 0.544575 -0.054821 -0.051776 -0.000168 2 H 0.000020 0.000339 -0.038965 0.002189 -0.001941 0.004259 3 C -0.044831 -0.041339 -0.080362 -0.001840 0.002671 -0.091464 4 H -0.002192 -0.000745 0.001974 0.002397 0.000058 0.003525 5 H -0.000458 0.003157 0.000660 0.000083 -0.000066 -0.001453 6 C 0.386852 0.388733 0.000544 0.000012 -0.000070 0.270163 7 H 0.503833 -0.021922 -0.000026 -0.000001 0.000001 -0.048704 8 H -0.021922 0.489418 0.000861 0.000046 -0.000011 -0.048858 9 C -0.000026 0.000861 5.195729 0.399800 0.396779 0.000198 10 H -0.000001 0.000046 0.399800 0.472540 -0.021970 -0.000001 11 H 0.000001 -0.000011 0.396779 -0.021970 0.467841 0.000001 12 C -0.048704 -0.048858 0.000198 -0.000001 0.000001 5.288898 13 H -0.000654 0.002209 0.000000 0.000000 0.000000 0.397757 14 C 0.001060 0.001850 0.000054 0.000000 0.000000 0.541977 15 H -0.000063 0.000054 0.000000 0.000000 0.000000 -0.051582 16 H 0.000055 0.002248 0.000004 0.000000 0.000000 -0.054379 13 14 15 16 1 C 0.000154 0.000110 0.000002 0.000066 2 H 0.000078 0.001673 0.000035 0.000050 3 C 0.000038 0.000615 -0.000071 0.000001 4 H -0.000037 -0.000048 0.000001 0.000000 5 H 0.001978 0.000180 0.000000 0.000006 6 C -0.040631 -0.078907 0.002579 -0.001787 7 H -0.000654 0.001060 -0.000063 0.000055 8 H 0.002209 0.001850 0.000054 0.002248 9 C 0.000000 0.000054 0.000000 0.000004 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.397757 0.541977 -0.051582 -0.054379 13 H 0.460404 -0.041055 -0.002096 0.002299 14 C -0.041055 5.195652 0.395995 0.399411 15 H -0.002096 0.395995 0.466347 -0.021368 16 H 0.002299 0.399411 -0.021368 0.464950 Mulliken atomic charges: 1 1 C -0.203812 2 H 0.234535 3 C -0.458715 4 H 0.218668 5 H 0.218329 6 C -0.453880 7 H 0.222945 8 H 0.224273 9 C -0.421825 10 H 0.201568 11 H 0.208482 12 C -0.210168 13 H 0.219557 14 C -0.418567 15 H 0.210166 16 H 0.208445 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.030723 3 C -0.021718 6 C -0.006662 9 C -0.011775 12 C 0.009388 14 C 0.000044 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 772.0836 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1584 Y= 0.2969 Z= -0.0522 Tot= 0.3406 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0481 YY= -37.4387 ZZ= -39.2183 XY= -0.8906 XZ= -2.0989 YZ= -0.1628 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1464 YY= 1.4630 ZZ= -0.3166 XY= -0.8906 XZ= -2.0989 YZ= -0.1628 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.7619 YYY= -0.4723 ZZZ= -0.0868 XYY= -0.1311 XXY= -4.9273 XXZ= 1.0508 XZZ= 4.0094 YZZ= 0.8153 YYZ= 0.1306 XYZ= -1.8108 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -768.9149 YYYY= -212.8810 ZZZZ= -89.9879 XXXY= -11.2246 XXXZ= -30.2677 YYYX= 2.8063 YYYZ= 1.4244 ZZZX= -2.5737 ZZZY= -2.9701 XXYY= -148.5413 XXZZ= -145.8889 YYZZ= -50.9554 XXYZ= 1.3043 YYXZ= 0.0240 ZZXY= -3.3567 N-N= 2.176622608829D+02 E-N=-9.735414218952D+02 KE= 2.312811750551D+02 1|1|UNPC-CHWS-136|FOpt|RHF|3-21G|C6H10|JM3109|08-Dec-2011|0||# opt hf/ 3-21g geom=connectivity||Title Card Required||0,1|C,-1.3571734209,-0.3 969565016,-0.3045797277|H,-0.7843047492,-1.1611209256,-0.7981953818|C, -0.7067221064,0.9623684632,-0.237292489|H,-1.3594610628,1.6554188649,0 .2817655798|H,-0.5544595793,1.3465161384,-1.2428659|C,0.6662714768,0.9 089997561,0.4870320421|H,1.0186896546,1.9267008351,0.6319376239|H,0.53 60989416,0.4597379388,1.4644976459|C,-2.5355462154,-0.6863701887,0.205 6333026|H,-3.1336740692,0.0505384755,0.7100227|H,-2.9534116248,-1.6729 575257,0.1393062616|C,1.6925502479,0.1406804896,-0.3093898108|H,1.9372 997303,0.5601283754,-1.2709734449|C,2.2773968652,-0.9709399571,0.08472 05544|H,3.000478768,-1.4776521016,-0.5257613985|H,2.0586671437,-1.4186 921266,1.0366424224||Version=IA32W-G09RevB.01|State=1-A|HF=-231.692661 2|RMSD=4.627e-009|RMSF=1.176e-005|Dipole=0.0620301,0.1171553,-0.019513 6|Quadrupole=-0.8963233,1.091023,-0.1946997,-0.6384548,-1.5616962,-0.0 907658|PG=C01 [X(C6H10)]||@ You can't act like a skunk without someone's getting wind of it. -- Lorene Workman Job cpu time: 0 days 0 hours 0 minutes 29.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 08 15:59:57 2011.