Entering Link 1 = C:\G09W\l1.exe PID= 3628. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 03-Dec-2012 ****************************************** %chk=H:\Desktop\1.PhysComp\Day 5\hexadiene_anti3_321G.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; ---------------------- hexadiene_gauche4_321G ---------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 2.37556 1.90509 0.01265 C 2.32125 0.60215 0.19463 H 3.22242 2.31775 -0.50899 H 3.10171 -0.04133 -0.16446 H 1.50872 0.11729 0.70004 C 1.34276 2.93303 0.42951 H 0.9824 3.42714 -0.47041 H 1.83098 3.69657 1.0272 C 0.15261 3.01221 1.41282 H 0.60786 2.7234 2.35483 H -0.46332 2.18074 1.08839 C -0.87385 4.04164 1.82358 C -0.53404 5.18519 1.26705 H -1.50946 4.03775 2.69013 H -0.88052 6.12571 1.65141 H 0.10387 5.23041 0.40321 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3167 estimate D2E/DX2 ! ! R2 R(1,3) 1.0768 estimate D2E/DX2 ! ! R3 R(1,6) 1.5156 estimate D2E/DX2 ! ! R4 R(2,4) 1.0734 estimate D2E/DX2 ! ! R5 R(2,5) 1.0727 estimate D2E/DX2 ! ! R6 R(6,7) 1.0881 estimate D2E/DX2 ! ! R7 R(6,8) 1.0856 estimate D2E/DX2 ! ! R8 R(6,9) 1.5458 estimate D2E/DX2 ! ! R9 R(9,10) 1.0854 estimate D2E/DX2 ! ! R10 R(9,11) 1.0844 estimate D2E/DX2 ! ! R11 R(9,12) 1.5107 estimate D2E/DX2 ! ! R12 R(12,13) 1.3164 estimate D2E/DX2 ! ! R13 R(12,14) 1.0747 estimate D2E/DX2 ! ! R14 R(13,15) 1.0735 estimate D2E/DX2 ! ! R15 R(13,16) 1.0748 estimate D2E/DX2 ! ! A1 A(2,1,3) 118.5934 estimate D2E/DX2 ! ! A2 A(2,1,6) 127.2306 estimate D2E/DX2 ! ! A3 A(3,1,6) 114.1568 estimate D2E/DX2 ! ! A4 A(1,2,4) 121.1315 estimate D2E/DX2 ! ! A5 A(1,2,5) 122.9302 estimate D2E/DX2 ! ! A6 A(4,2,5) 115.9381 estimate D2E/DX2 ! ! A7 A(1,6,7) 107.8306 estimate D2E/DX2 ! ! A8 A(1,6,8) 108.7831 estimate D2E/DX2 ! ! A9 A(1,6,9) 137.2507 estimate D2E/DX2 ! ! A10 A(7,6,8) 106.5532 estimate D2E/DX2 ! ! A11 A(7,6,9) 104.3511 estimate D2E/DX2 ! ! A12 A(8,6,9) 87.7083 estimate D2E/DX2 ! ! A13 A(6,9,10) 102.446 estimate D2E/DX2 ! ! A14 A(6,9,11) 101.9883 estimate D2E/DX2 ! ! A15 A(6,9,12) 136.97 estimate D2E/DX2 ! ! A16 A(10,9,11) 107.0903 estimate D2E/DX2 ! ! A17 A(10,9,12) 103.3169 estimate D2E/DX2 ! ! A18 A(11,9,12) 102.5864 estimate D2E/DX2 ! ! A19 A(9,12,13) 107.5549 estimate D2E/DX2 ! ! A20 A(9,12,14) 128.2183 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.7826 estimate D2E/DX2 ! ! A22 A(12,13,15) 121.7633 estimate D2E/DX2 ! ! A23 A(12,13,16) 121.9749 estimate D2E/DX2 ! ! A24 A(15,13,16) 116.2617 estimate D2E/DX2 ! ! D1 D(3,1,2,4) 0.137 estimate D2E/DX2 ! ! D2 D(3,1,2,5) -179.6993 estimate D2E/DX2 ! ! D3 D(6,1,2,4) 178.4403 estimate D2E/DX2 ! ! D4 D(6,1,2,5) -1.396 estimate D2E/DX2 ! ! D5 D(2,1,6,7) -118.7665 estimate D2E/DX2 ! ! D6 D(2,1,6,8) 126.0505 estimate D2E/DX2 ! ! D7 D(2,1,6,9) 18.25 estimate D2E/DX2 ! ! D8 D(3,1,6,7) 59.6007 estimate D2E/DX2 ! ! D9 D(3,1,6,8) -55.5822 estimate D2E/DX2 ! ! D10 D(3,1,6,9) -163.3827 estimate D2E/DX2 ! ! D11 D(1,6,9,10) 54.4015 estimate D2E/DX2 ! ! D12 D(1,6,9,11) -56.3629 estimate D2E/DX2 ! ! D13 D(1,6,9,12) 180.0 estimate D2E/DX2 ! ! D14 D(7,6,9,10) -167.6612 estimate D2E/DX2 ! ! D15 D(7,6,9,11) 81.5744 estimate D2E/DX2 ! ! D16 D(7,6,9,12) -42.0627 estimate D2E/DX2 ! ! D17 D(8,6,9,10) -61.1574 estimate D2E/DX2 ! ! D18 D(8,6,9,11) -171.9218 estimate D2E/DX2 ! ! D19 D(8,6,9,12) 64.4411 estimate D2E/DX2 ! ! D20 D(6,9,12,13) -8.38 estimate D2E/DX2 ! ! D21 D(6,9,12,14) -164.1927 estimate D2E/DX2 ! ! D22 D(10,9,12,13) 116.9388 estimate D2E/DX2 ! ! D23 D(10,9,12,14) -38.8739 estimate D2E/DX2 ! ! D24 D(11,9,12,13) -131.8206 estimate D2E/DX2 ! ! D25 D(11,9,12,14) 72.3667 estimate D2E/DX2 ! ! D26 D(9,12,13,15) -158.637 estimate D2E/DX2 ! ! D27 D(9,12,13,16) 21.4282 estimate D2E/DX2 ! ! D28 D(14,12,13,15) -0.4075 estimate D2E/DX2 ! ! D29 D(14,12,13,16) 179.6577 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 2.375556 1.905092 0.012653 2 6 0 2.321252 0.602153 0.194631 3 1 0 3.222416 2.317747 -0.508992 4 1 0 3.101708 -0.041329 -0.164457 5 1 0 1.508715 0.117292 0.700040 6 6 0 1.342761 2.933035 0.429514 7 1 0 0.982399 3.427144 -0.470408 8 1 0 1.830982 3.696575 1.027202 9 6 0 0.152608 3.012207 1.412824 10 1 0 0.607859 2.723402 2.354832 11 1 0 -0.463320 2.180742 1.088385 12 6 0 -0.873851 4.041639 1.823579 13 6 0 -0.534040 5.185186 1.267049 14 1 0 -1.509464 4.037751 2.690130 15 1 0 -0.880516 6.125711 1.651413 16 1 0 0.103871 5.230410 0.403210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316707 0.000000 3 H 1.076833 2.061661 0.000000 4 H 2.085000 1.073371 2.387157 0.000000 5 H 2.102414 1.072727 3.039825 1.819380 0.000000 6 C 1.515620 2.538824 2.189173 3.506214 2.833572 7 H 2.119168 3.196150 2.499985 4.076197 3.549940 8 H 2.129620 3.241757 2.489407 4.123921 3.608623 9 C 2.850909 3.463434 3.687733 4.528697 3.275305 10 H 3.046339 3.478776 3.898968 4.495536 3.215850 11 H 3.048344 3.323339 4.019333 4.383679 2.880549 12 C 4.289863 4.969126 5.019173 6.035560 4.726464 13 C 4.560512 5.505176 5.048514 6.525668 5.493441 14 H 5.177885 5.718849 5.965190 6.786050 5.332904 15 H 5.576842 6.548529 6.000167 7.562268 6.535644 16 H 4.046087 5.136249 4.363604 6.091019 5.310901 6 7 8 9 10 6 C 0.000000 7 H 1.088055 0.000000 8 H 1.085627 1.742275 0.000000 9 C 1.545843 2.099354 1.853107 0.000000 10 H 2.071443 2.935560 2.050779 1.085376 0.000000 11 H 2.064457 2.464438 2.750511 1.084417 1.745219 12 C 2.843552 3.014240 2.840670 1.510651 2.053154 13 C 3.048939 2.899837 2.804785 2.283544 2.923625 14 H 3.803416 4.070777 3.747041 2.333610 2.514557 15 H 4.077890 3.905745 3.693585 3.289100 3.779652 16 H 2.610263 2.187873 2.392682 2.437647 3.216818 11 12 13 14 15 11 H 0.000000 12 C 2.042543 0.000000 13 C 3.010582 1.316396 0.000000 14 H 2.666174 1.074677 2.072009 0.000000 15 H 4.006724 2.091183 1.073485 2.415386 0.000000 16 H 3.176735 2.094413 1.074799 3.042251 1.824444 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 -1.991066 -0.552030 0.075838 2 6 0 -2.839159 0.445204 -0.065513 3 1 0 -2.381725 -1.539172 0.256133 4 1 0 -3.898711 0.285905 -0.001483 5 1 0 -2.526815 1.454407 -0.251776 6 6 0 -0.479729 -0.491106 -0.020361 7 1 0 -0.171867 -1.135785 -0.841015 8 1 0 -0.054507 -0.916499 0.883415 9 6 0 0.619232 0.593930 0.047542 10 1 0 0.412490 1.077158 0.997168 11 1 0 0.307810 1.279113 -0.733163 12 6 0 2.125828 0.647322 -0.049327 13 6 0 2.567267 -0.592813 -0.059106 14 1 0 2.783023 1.445576 0.243617 15 1 0 3.576874 -0.835426 0.213293 16 1 0 1.939192 -1.418321 -0.340623 --------------------------------------------------------------------- Rotational constants (GHZ): 12.5049771 1.4826062 1.3510630 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 213.8579258141 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687320. SCF Done: E(RHF) = -231.592116029 A.U. after 12 cycles Convg = 0.6956D-08 -V/T = 2.0011 ********************************************************************** 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 -- -11.18676 -11.18110 -11.17366 -11.16821 -11.16024 Alpha occ. eigenvalues -- -11.15575 -1.10535 -1.06091 -0.98017 -0.87821 Alpha occ. eigenvalues -- -0.77749 -0.72343 -0.66333 -0.64332 -0.62609 Alpha occ. eigenvalues -- -0.59344 -0.56896 -0.51569 -0.49956 -0.48510 Alpha occ. eigenvalues -- -0.40961 -0.36551 -0.35032 Alpha virt. eigenvalues -- 0.18233 0.19052 0.25334 0.26735 0.30082 Alpha virt. eigenvalues -- 0.32143 0.32898 0.33610 0.36340 0.37542 Alpha virt. eigenvalues -- 0.38476 0.40643 0.42837 0.50879 0.54788 Alpha virt. eigenvalues -- 0.59154 0.64724 0.88837 0.91178 0.94375 Alpha virt. eigenvalues -- 0.96416 0.98725 1.00292 1.05796 1.07082 Alpha virt. eigenvalues -- 1.09282 1.09972 1.11547 1.12502 1.13627 Alpha virt. eigenvalues -- 1.20317 1.23172 1.29761 1.31989 1.33015 Alpha virt. eigenvalues -- 1.34963 1.36433 1.38979 1.39293 1.41383 Alpha virt. eigenvalues -- 1.42877 1.47022 1.51258 1.64325 1.66324 Alpha virt. eigenvalues -- 1.73413 1.77898 2.01228 2.06554 2.18355 Alpha virt. eigenvalues -- 2.56160 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.184171 0.536572 0.406279 -0.051558 -0.049167 0.310306 2 C 0.536572 5.213336 -0.045052 0.393958 0.398737 -0.083957 3 H 0.406279 -0.045052 0.445650 -0.002096 0.002155 -0.040825 4 H -0.051558 0.393958 -0.002096 0.469093 -0.021816 0.002624 5 H -0.049167 0.398737 0.002155 -0.021816 0.456594 -0.003140 6 C 0.310306 -0.083957 -0.040825 0.002624 -0.003140 5.440241 7 H -0.051741 0.000680 -0.000442 -0.000061 0.000082 0.377308 8 H -0.053615 0.002303 -0.002614 -0.000063 0.000045 0.370694 9 C -0.014108 -0.000260 0.001336 0.000007 0.000755 0.261482 10 H -0.000310 0.000748 -0.000017 -0.000005 0.000085 -0.062581 11 H -0.002285 0.001084 -0.000023 -0.000013 0.000649 -0.074987 12 C 0.000734 -0.000012 -0.000009 0.000000 -0.000016 -0.014226 13 C 0.000094 -0.000003 0.000004 0.000000 0.000001 -0.012176 14 H -0.000003 0.000000 0.000000 0.000000 0.000000 0.000769 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000149 16 H -0.000037 0.000000 0.000003 0.000000 0.000000 -0.001750 7 8 9 10 11 12 1 C -0.051741 -0.053615 -0.014108 -0.000310 -0.002285 0.000734 2 C 0.000680 0.002303 -0.000260 0.000748 0.001084 -0.000012 3 H -0.000442 -0.002614 0.001336 -0.000017 -0.000023 -0.000009 4 H -0.000061 -0.000063 0.000007 -0.000005 -0.000013 0.000000 5 H 0.000082 0.000045 0.000755 0.000085 0.000649 -0.000016 6 C 0.377308 0.370694 0.261482 -0.062581 -0.074987 -0.014226 7 H 0.533693 -0.026878 -0.058263 0.005520 -0.002330 -0.000941 8 H -0.026878 0.588566 -0.112962 -0.011098 0.010728 -0.002172 9 C -0.058263 -0.112962 5.491212 0.384679 0.365253 0.328205 10 H 0.005520 -0.011098 0.384679 0.553418 -0.025557 -0.063724 11 H -0.002330 0.010728 0.365253 -0.025557 0.583794 -0.072086 12 C -0.000941 -0.002172 0.328205 -0.063724 -0.072086 5.289615 13 C 0.000255 0.006470 -0.176350 0.000646 0.007603 0.495676 14 H -0.000023 -0.000067 -0.020993 -0.001902 -0.001101 0.406849 15 H -0.000021 -0.000144 0.005845 -0.000160 -0.000168 -0.050642 16 H 0.002997 0.001269 -0.013781 0.000567 0.000810 -0.057387 13 14 15 16 1 C 0.000094 -0.000003 0.000000 -0.000037 2 C -0.000003 0.000000 0.000000 0.000000 3 H 0.000004 0.000000 0.000000 0.000003 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000001 0.000000 0.000000 0.000000 6 C -0.012176 0.000769 0.000149 -0.001750 7 H 0.000255 -0.000023 -0.000021 0.002997 8 H 0.006470 -0.000067 -0.000144 0.001269 9 C -0.176350 -0.020993 0.005845 -0.013781 10 H 0.000646 -0.001902 -0.000160 0.000567 11 H 0.007603 -0.001101 -0.000168 0.000810 12 C 0.495676 0.406849 -0.050642 -0.057387 13 C 5.313417 -0.044007 0.388822 0.410258 14 H -0.044007 0.415375 -0.001345 0.001749 15 H 0.388822 -0.001345 0.483886 -0.023939 16 H 0.410258 0.001749 -0.023939 0.464259 Mulliken atomic charges: 1 1 C -0.215332 2 C -0.418135 3 H 0.235651 4 H 0.209929 5 H 0.215036 6 C -0.469933 7 H 0.220164 8 H 0.229538 9 C -0.442058 10 H 0.219689 11 H 0.208630 12 C -0.259865 13 C -0.390710 14 H 0.244698 15 H 0.197717 16 H 0.214982 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.020319 2 C 0.006830 6 C -0.020232 9 C -0.013739 12 C -0.015167 13 C 0.021989 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 883.8936 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0258 Y= -0.0683 Z= 0.4468 Tot= 0.4528 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.7381 YY= -37.1994 ZZ= -42.2583 XY= 1.4079 XZ= 1.2398 YZ= 0.3018 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.9938 YY= 1.5325 ZZ= -3.5263 XY= 1.4079 XZ= 1.2398 YZ= 0.3018 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.5439 YYY= -0.1299 ZZZ= 1.0128 XYY= 0.1242 XXY= 2.5284 XXZ= 5.4626 XZZ= 0.7385 YZZ= 0.0533 YYZ= -0.1045 XYZ= 2.6428 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -939.2928 YYYY= -154.9202 ZZZZ= -59.1194 XXXY= 11.3630 XXXZ= 15.5611 YYYX= 5.0584 YYYZ= 0.8796 ZZZX= 1.9591 ZZZY= 0.7998 XXYY= -177.2508 XXZZ= -202.5631 YYZZ= -36.4143 XXYZ= -1.3217 YYXZ= 1.5110 ZZXY= 0.5789 N-N= 2.138579258141D+02 E-N=-9.656843968573D+02 KE= 2.313287288004D+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 -0.023679829 -0.023141623 0.018318292 2 6 0.000392079 -0.000560341 0.000432022 3 1 -0.004651280 0.005523961 0.001829478 4 1 0.000429194 -0.000238952 0.000146887 5 1 -0.000996554 0.001349947 0.000487741 6 6 -0.000076909 0.106473576 -0.002754593 7 1 0.009317603 0.000454207 -0.005386464 8 1 0.036452882 0.012256064 -0.027023287 9 6 -0.050340107 -0.155260297 0.033905661 10 1 -0.005389355 -0.010231430 0.005026852 11 1 -0.003780401 -0.018880437 0.012674465 12 6 0.070782844 0.059038997 -0.037127072 13 6 -0.027299801 0.036499640 0.004338705 14 1 0.003558269 -0.020014578 -0.003314091 15 1 -0.007955218 0.004204324 -0.008374369 16 1 0.003236582 0.002526943 0.006819771 ------------------------------------------------------------------- Cartesian Forces: Max 0.155260297 RMS 0.034232648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.095963894 RMS 0.025181772 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 --- 0.00230 0.00559 0.00625 0.01662 0.01846 Eigenvalues --- 0.01871 0.01997 0.03191 0.03191 0.03195 Eigenvalues --- 0.03195 0.05015 0.05077 0.12621 0.12869 Eigenvalues --- 0.14791 0.14796 0.14966 0.15997 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22001 0.22107 Eigenvalues --- 0.22127 0.22391 0.28008 0.30792 0.31285 Eigenvalues --- 0.35038 0.35323 0.35353 0.35466 0.36380 Eigenvalues --- 0.36630 0.36645 0.36793 0.36807 0.36888 Eigenvalues --- 0.62759 0.62838 RFO step: Lambda=-1.28753660D-01 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.508 Iteration 1 RMS(Cart)= 0.08022802 RMS(Int)= 0.00323974 Iteration 2 RMS(Cart)= 0.00468796 RMS(Int)= 0.00134699 Iteration 3 RMS(Cart)= 0.00000942 RMS(Int)= 0.00134698 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00134698 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48822 -0.00039 0.00000 -0.00026 -0.00026 2.48795 R2 2.03492 -0.00243 0.00000 -0.00250 -0.00250 2.03242 R3 2.86411 -0.01368 0.00000 -0.01591 -0.01591 2.84820 R4 2.02838 0.00041 0.00000 0.00041 0.00041 2.02879 R5 2.02716 0.00037 0.00000 0.00038 0.00038 2.02754 R6 2.05613 0.00158 0.00000 0.00167 0.00167 2.05779 R7 2.05154 0.01014 0.00000 0.01067 0.01067 2.06221 R8 2.92122 0.01688 0.00000 0.02095 0.02095 2.94217 R9 2.05106 0.00482 0.00000 0.00508 0.00508 2.05614 R10 2.04925 0.01283 0.00000 0.01347 0.01347 2.06272 R11 2.85472 0.01706 0.00000 0.01960 0.01960 2.87432 R12 2.48763 0.02811 0.00000 0.01885 0.01885 2.50647 R13 2.03084 -0.00470 0.00000 -0.00482 -0.00482 2.02602 R14 2.02859 0.00325 0.00000 0.00332 0.00332 2.03192 R15 2.03108 -0.00345 0.00000 -0.00354 -0.00354 2.02754 A1 2.06984 0.00653 0.00000 0.01168 0.01168 2.08152 A2 2.22059 0.00129 0.00000 0.00188 0.00188 2.22248 A3 1.99241 -0.00781 0.00000 -0.01353 -0.01353 1.97888 A4 2.11414 0.00120 0.00000 0.00211 0.00211 2.11625 A5 2.14554 -0.00233 0.00000 -0.00409 -0.00409 2.14145 A6 2.02350 0.00113 0.00000 0.00199 0.00199 2.02549 A7 1.88200 0.02344 0.00000 0.02400 0.02386 1.90586 A8 1.89862 -0.01685 0.00000 -0.03091 -0.02575 1.87287 A9 2.39548 -0.08969 0.00000 -0.12794 -0.12757 2.26791 A10 1.85970 -0.01156 0.00000 -0.02056 -0.02470 1.83500 A11 1.82127 0.04151 0.00000 0.05877 0.05660 1.87787 A12 1.53080 0.06365 0.00000 0.11594 0.11594 1.64674 A13 1.78802 0.03187 0.00000 0.04514 0.04462 1.83264 A14 1.78003 0.03167 0.00000 0.04921 0.05005 1.83008 A15 2.39058 -0.09596 0.00000 -0.13756 -0.13665 2.25393 A16 1.86908 -0.01673 0.00000 -0.02741 -0.02920 1.83988 A17 1.80322 0.02638 0.00000 0.03446 0.03443 1.83765 A18 1.79047 0.02896 0.00000 0.04379 0.04509 1.83556 A19 1.87719 0.08917 0.00000 0.13181 0.13153 2.00871 A20 2.23783 -0.05520 0.00000 -0.08347 -0.08435 2.15348 A21 2.09060 -0.02670 0.00000 -0.02812 -0.02793 2.06267 A22 2.12517 0.00387 0.00000 0.00681 0.00679 2.13196 A23 2.12886 0.00043 0.00000 0.00075 0.00073 2.12960 A24 2.02915 -0.00430 0.00000 -0.00757 -0.00759 2.02156 D1 0.00239 0.00011 0.00000 0.00017 0.00017 0.00256 D2 -3.13635 -0.00023 0.00000 -0.00090 -0.00090 -3.13725 D3 3.11437 0.00043 0.00000 0.00153 0.00153 3.11590 D4 -0.02437 0.00009 0.00000 0.00046 0.00047 -0.02390 D5 -2.07287 -0.00058 0.00000 -0.00005 -0.00118 -2.07405 D6 2.20000 0.00933 0.00000 0.02739 0.02886 2.22886 D7 0.31852 -0.01045 0.00000 -0.03331 -0.03365 0.28487 D8 1.04023 -0.00007 0.00000 0.00161 0.00047 1.04070 D9 -0.97009 0.00985 0.00000 0.02905 0.03051 -0.93958 D10 -2.85157 -0.00993 0.00000 -0.03165 -0.03200 -2.88357 D11 0.94949 0.00836 0.00000 0.02583 0.02498 0.97447 D12 -0.98372 0.00634 0.00000 0.02556 0.02358 -0.96013 D13 3.14159 0.00312 0.00000 0.01150 0.01031 -3.13128 D14 -2.92624 -0.00397 0.00000 -0.01298 -0.01439 -2.94063 D15 1.42374 -0.00599 0.00000 -0.01325 -0.01578 1.40796 D16 -0.73413 -0.00921 0.00000 -0.02731 -0.02906 -0.76319 D17 -1.06740 0.00174 0.00000 -0.00264 0.00109 -1.06631 D18 -3.00060 -0.00029 0.00000 -0.00291 -0.00031 -3.00091 D19 1.12471 -0.00350 0.00000 -0.01697 -0.01358 1.11113 D20 -0.14626 0.01135 0.00000 0.03358 0.03255 -0.11371 D21 -2.86570 -0.00795 0.00000 -0.02229 -0.02179 -2.88750 D22 2.04097 0.00717 0.00000 0.02165 0.02080 2.06176 D23 -0.67848 -0.01213 0.00000 -0.03422 -0.03354 -0.71202 D24 -2.30070 0.00772 0.00000 0.01840 0.01799 -2.28271 D25 1.26304 -0.01158 0.00000 -0.03747 -0.03635 1.22669 D26 -2.76874 -0.01256 0.00000 -0.04528 -0.04655 -2.81529 D27 0.37399 -0.00880 0.00000 -0.03339 -0.03466 0.33933 D28 -0.00711 -0.00666 0.00000 -0.01543 -0.01416 -0.02127 D29 3.13562 -0.00289 0.00000 -0.00354 -0.00227 3.13335 Item Value Threshold Converged? Maximum Force 0.095964 0.000450 NO RMS Force 0.025182 0.000300 NO Maximum Displacement 0.203383 0.001800 NO RMS Displacement 0.080821 0.001200 NO Predicted change in Energy=-5.541712D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.361942 1.917575 0.020755 2 6 0 2.260876 0.621900 0.231383 3 1 0 3.218711 2.299407 -0.505431 4 1 0 3.017870 -0.058596 -0.109913 5 1 0 1.428820 0.181559 0.746125 6 6 0 1.373354 2.986782 0.409538 7 1 0 1.018299 3.489836 -0.488604 8 1 0 1.921613 3.749238 0.965375 9 6 0 0.188914 2.933744 1.418656 10 1 0 0.635046 2.620789 2.360413 11 1 0 -0.420100 2.089135 1.091224 12 6 0 -0.806642 4.022536 1.788681 13 6 0 -0.556930 5.214886 1.264087 14 1 0 -1.444089 3.971384 2.649203 15 1 0 -0.986743 6.116545 1.662108 16 1 0 0.077992 5.338036 0.408004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316568 0.000000 3 H 1.075510 2.067455 0.000000 4 H 2.086281 1.073591 2.399364 0.000000 5 H 2.100150 1.072929 3.042266 1.820866 0.000000 6 C 1.507203 2.532213 2.171404 3.499798 2.825888 7 H 2.129982 3.207403 2.501843 4.090606 3.554966 8 H 2.107412 3.230183 2.438800 4.105803 3.608219 9 C 2.776469 3.323743 3.644745 4.392450 3.092603 10 H 2.991768 3.342402 3.871908 4.354247 3.030816 11 H 2.985815 3.174860 3.979254 4.227897 2.678889 12 C 4.194800 4.837269 4.943237 5.906538 4.564791 13 C 4.575800 5.486531 5.087895 6.517414 5.435611 14 H 5.060903 5.549023 5.872727 6.615326 5.122313 15 H 5.615966 6.541034 6.079031 7.570294 6.472869 16 H 4.131094 5.199819 4.464498 6.167232 5.341191 6 7 8 9 10 6 C 0.000000 7 H 1.088938 0.000000 8 H 1.091275 1.731277 0.000000 9 C 1.556931 2.152849 1.967928 0.000000 10 H 2.117773 3.003169 2.207890 1.088063 0.000000 11 H 2.118240 2.554762 2.873220 1.091546 1.734022 12 C 2.779785 2.966514 2.862848 1.521025 2.090511 13 C 3.069316 2.920457 2.894914 2.404949 3.058116 14 H 3.731424 4.017595 3.769956 2.292954 2.496059 15 H 4.115144 3.942760 3.814199 3.401714 3.916394 16 H 2.684466 2.259187 2.496774 2.610429 3.391996 11 12 13 14 15 11 H 0.000000 12 C 2.091387 0.000000 13 C 3.133516 1.326369 0.000000 14 H 2.649285 1.072125 2.062012 0.000000 15 H 4.106948 2.105548 1.075244 2.405252 0.000000 16 H 3.357118 2.102234 1.072925 3.034376 1.820031 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 -1.962288 -0.571818 0.072922 2 6 0 -2.780964 0.448167 -0.077924 3 1 0 -2.369690 -1.550825 0.252615 4 1 0 -3.845538 0.320829 -0.022576 5 1 0 -2.434827 1.446695 -0.263152 6 6 0 -0.457354 -0.555864 -0.008190 7 1 0 -0.135573 -1.206901 -0.819604 8 1 0 -0.078223 -1.025159 0.901151 9 6 0 0.534419 0.642642 0.055073 10 1 0 0.307465 1.146878 0.992153 11 1 0 0.200314 1.324080 -0.729459 12 6 0 2.052406 0.638808 -0.040940 13 6 0 2.611425 -0.563761 -0.064990 14 1 0 2.663113 1.475644 0.235093 15 1 0 3.651099 -0.716144 0.163060 16 1 0 2.056001 -1.444145 -0.324988 --------------------------------------------------------------------- Rotational constants (GHZ): 11.9323352 1.5200514 1.3746043 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 213.6587935818 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687320. SCF Done: E(RHF) = -231.644738121 A.U. after 11 cycles Convg = 0.6671D-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 -0.018821299 -0.016500947 0.010701823 2 6 0.000475099 0.000015163 0.000572241 3 1 -0.001645189 0.002409841 0.000479913 4 1 0.000265360 -0.000005763 0.000511838 5 1 -0.000807776 0.000900997 0.000191696 6 6 -0.004850524 0.079718274 0.013082809 7 1 0.003320994 -0.003532511 -0.002666725 8 1 0.018274363 0.005435451 -0.017809853 9 6 -0.031655151 -0.099096523 0.010417811 10 1 -0.002204996 -0.003342716 0.001280992 11 1 -0.000660285 -0.007115606 0.006998853 12 6 0.059848277 0.049615607 -0.025380739 13 6 -0.019441961 0.006932911 0.004285402 14 1 0.000313557 -0.016058933 -0.001514368 15 1 -0.006623310 -0.000477433 -0.005771710 16 1 0.004212842 0.001102188 0.004620017 ------------------------------------------------------------------- Cartesian Forces: Max 0.099096523 RMS 0.023528233 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.062602326 RMS 0.015655418 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -5.26D-02 DEPred=-5.54D-02 R= 9.50D-01 SS= 1.41D+00 RLast= 3.23D-01 DXNew= 5.0454D-01 9.6964D-01 Trust test= 9.50D-01 RLast= 3.23D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.511 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 1.70542. Iteration 1 RMS(Cart)= 0.13340265 RMS(Int)= 0.01041325 Iteration 2 RMS(Cart)= 0.01716397 RMS(Int)= 0.00575262 Iteration 3 RMS(Cart)= 0.00010917 RMS(Int)= 0.00575204 Iteration 4 RMS(Cart)= 0.00000183 RMS(Int)= 0.00575204 Iteration 5 RMS(Cart)= 0.00000005 RMS(Int)= 0.00575204 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48795 -0.00069 -0.00045 0.00000 -0.00045 2.48751 R2 2.03242 -0.00069 -0.00427 0.00000 -0.00427 2.02815 R3 2.84820 -0.00733 -0.02713 0.00000 -0.02713 2.82107 R4 2.02879 0.00003 0.00071 0.00000 0.00071 2.02950 R5 2.02754 0.00035 0.00065 0.00000 0.00065 2.02819 R6 2.05779 -0.00052 0.00285 0.00000 0.00285 2.06064 R7 2.06221 0.00391 0.01820 0.00000 0.01820 2.08041 R8 2.94217 -0.00383 0.03573 0.00000 0.03573 2.97790 R9 2.05614 0.00117 0.00866 0.00000 0.00866 2.06480 R10 2.06272 0.00377 0.02298 0.00000 0.02298 2.08570 R11 2.87432 -0.00142 0.03343 0.00000 0.03343 2.90775 R12 2.50647 0.00144 0.03214 0.00000 0.03214 2.53861 R13 2.02602 -0.00064 -0.00822 0.00000 -0.00822 2.01780 R14 2.03192 0.00011 0.00567 0.00000 0.00567 2.03759 R15 2.02754 -0.00107 -0.00604 0.00000 -0.00604 2.02150 A1 2.08152 0.00341 0.01992 0.00000 0.01992 2.10144 A2 2.22248 -0.00096 0.00321 0.00000 0.00321 2.22569 A3 1.97888 -0.00244 -0.02307 0.00000 -0.02307 1.95581 A4 2.11625 0.00087 0.00359 0.00000 0.00359 2.11984 A5 2.14145 -0.00162 -0.00697 0.00000 -0.00698 2.13447 A6 2.02549 0.00075 0.00339 0.00000 0.00338 2.02887 A7 1.90586 0.01771 0.04069 0.00000 0.04092 1.94678 A8 1.87287 -0.00290 -0.04392 0.00000 -0.02070 1.85217 A9 2.26791 -0.06224 -0.21755 0.00000 -0.21167 2.05624 A10 1.83500 -0.00910 -0.04212 0.00000 -0.05928 1.77573 A11 1.87787 0.02455 0.09653 0.00000 0.08374 1.96162 A12 1.64674 0.03942 0.19773 0.00000 0.19463 1.84137 A13 1.83264 0.01949 0.07610 0.00000 0.07380 1.90644 A14 1.83008 0.02099 0.08535 0.00000 0.08864 1.91871 A15 2.25393 -0.06260 -0.23304 0.00000 -0.22804 2.02589 A16 1.83988 -0.01001 -0.04980 0.00000 -0.05790 1.78198 A17 1.83765 0.01769 0.05872 0.00000 0.05906 1.89671 A18 1.83556 0.01987 0.07689 0.00000 0.08255 1.91811 A19 2.00871 0.04819 0.22431 0.00000 0.22236 2.23107 A20 2.15348 -0.03429 -0.14386 0.00000 -0.14715 2.00633 A21 2.06267 -0.00931 -0.04764 0.00000 -0.04831 2.01436 A22 2.13196 0.00045 0.01157 0.00000 0.01149 2.14345 A23 2.12960 0.00039 0.00125 0.00000 0.00116 2.13076 A24 2.02156 -0.00086 -0.01294 0.00000 -0.01302 2.00854 D1 0.00256 0.00021 0.00028 0.00000 0.00026 0.00281 D2 -3.13725 -0.00017 -0.00154 0.00000 -0.00156 -3.13881 D3 3.11590 0.00078 0.00261 0.00000 0.00264 3.11854 D4 -0.02390 0.00039 0.00079 0.00000 0.00082 -0.02308 D5 -2.07405 0.00155 -0.00201 0.00000 -0.00619 -2.08024 D6 2.22886 0.00496 0.04922 0.00000 0.05442 2.28328 D7 0.28487 -0.00851 -0.05739 0.00000 -0.05834 0.22653 D8 1.04070 0.00217 0.00081 0.00000 -0.00342 1.03729 D9 -0.93958 0.00558 0.05204 0.00000 0.05720 -0.88238 D10 -2.88357 -0.00790 -0.05457 0.00000 -0.05557 -2.93913 D11 0.97447 0.00761 0.04260 0.00000 0.03865 1.01311 D12 -0.96013 0.00301 0.04022 0.00000 0.03132 -0.92881 D13 -3.13128 0.00250 0.01758 0.00000 0.01225 -3.11903 D14 -2.94063 -0.00385 -0.02453 0.00000 -0.02933 -2.96996 D15 1.40796 -0.00845 -0.02692 0.00000 -0.03666 1.37130 D16 -0.76319 -0.00896 -0.04956 0.00000 -0.05572 -0.81891 D17 -1.06631 0.00490 0.00186 0.00000 0.01692 -1.04939 D18 -3.00091 0.00030 -0.00053 0.00000 0.00960 -2.99131 D19 1.11113 -0.00021 -0.02317 0.00000 -0.00947 1.10166 D20 -0.11371 0.00779 0.05550 0.00000 0.05104 -0.06267 D21 -2.88750 -0.00561 -0.03717 0.00000 -0.03535 -2.92285 D22 2.06176 0.00322 0.03546 0.00000 0.03168 2.09344 D23 -0.71202 -0.01018 -0.05721 0.00000 -0.05472 -0.76674 D24 -2.28271 0.00701 0.03068 0.00000 0.02952 -2.25320 D25 1.22669 -0.00639 -0.06199 0.00000 -0.05688 1.16982 D26 -2.81529 -0.01065 -0.07939 0.00000 -0.08430 -2.89959 D27 0.33933 -0.00847 -0.05911 0.00000 -0.06402 0.27531 D28 -0.02127 -0.00443 -0.02415 0.00000 -0.01924 -0.04051 D29 3.13335 -0.00225 -0.00387 0.00000 0.00104 3.13439 Item Value Threshold Converged? Maximum Force 0.062602 0.000450 NO RMS Force 0.015655 0.000300 NO Maximum Displacement 0.332338 0.001800 NO RMS Displacement 0.139112 0.001200 NO Predicted change in Energy=-3.311771D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.326662 1.946062 0.041255 2 6 0 2.151425 0.668508 0.305601 3 1 0 3.192815 2.274789 -0.500583 4 1 0 2.863749 -0.071558 -0.007925 5 1 0 1.295790 0.306159 0.842731 6 6 0 1.417439 3.078889 0.385654 7 1 0 1.067852 3.597508 -0.507593 8 1 0 2.050400 3.846437 0.857064 9 6 0 0.254912 2.802478 1.412979 10 1 0 0.682553 2.444923 2.352741 11 1 0 -0.339484 1.932794 1.083573 12 6 0 -0.676633 3.989197 1.715587 13 6 0 -0.579695 5.249567 1.260908 14 1 0 -1.319885 3.853800 2.557035 15 1 0 -1.138718 6.068276 1.684958 16 1 0 0.039754 5.506929 0.427619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316332 0.000000 3 H 1.073252 2.077152 0.000000 4 H 2.088461 1.073965 2.419987 0.000000 5 H 2.096268 1.073274 3.046096 1.823398 0.000000 6 C 1.492848 2.520928 2.141017 3.488844 2.812783 7 H 2.147816 3.227144 2.503019 4.115454 3.564872 8 H 2.086454 3.227003 2.370315 4.093950 3.619836 9 C 2.628160 3.062169 3.545624 4.133411 2.764095 10 H 2.880091 3.082859 3.804184 4.082038 2.688959 11 H 2.862680 2.899705 3.886341 3.933128 2.319066 12 C 3.999697 4.583989 4.777367 5.656371 4.268150 13 C 4.565918 5.418277 5.117029 6.463869 5.303734 14 H 4.823476 5.221593 5.675100 6.284126 4.729307 15 H 5.630565 6.471874 6.158677 7.522177 6.311748 16 H 4.249588 5.280564 4.609781 6.267708 5.366372 6 7 8 9 10 6 C 0.000000 7 H 1.090444 0.000000 8 H 1.100908 1.699898 0.000000 9 C 1.575839 2.231937 2.150040 0.000000 10 H 2.193490 3.107799 2.464203 1.092645 0.000000 11 H 2.210747 2.698829 3.069997 1.103705 1.708105 12 C 2.642446 2.852925 2.862543 1.538717 2.153633 13 C 3.076760 2.927679 3.008199 2.589968 3.263647 14 H 3.578872 3.893446 3.774755 2.212267 2.456913 15 H 4.142289 3.972521 3.973971 3.561125 4.109944 16 H 2.791981 2.361672 2.642793 2.886395 3.673576 11 12 13 14 15 11 H 0.000000 12 C 2.177592 0.000000 13 C 3.330184 1.343377 0.000000 14 H 2.611999 1.067773 2.043525 0.000000 15 H 4.254720 2.130030 1.078244 2.386891 0.000000 16 H 3.653564 2.115556 1.069730 3.019249 1.812403 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 -1.895538 -0.606606 0.061805 2 6 0 -2.668259 0.448133 -0.090374 3 1 0 -2.325887 -1.576566 0.222576 4 1 0 -3.738698 0.368399 -0.055658 5 1 0 -2.270650 1.431321 -0.255191 6 6 0 -0.404365 -0.656179 0.011402 7 1 0 -0.052235 -1.307654 -0.789006 8 1 0 -0.086466 -1.210658 0.907778 9 6 0 0.378879 0.710306 0.061596 10 1 0 0.112237 1.244554 0.976666 11 1 0 0.000653 1.389815 -0.721589 12 6 0 1.912227 0.614519 -0.023945 13 6 0 2.667134 -0.495736 -0.069891 14 1 0 2.434045 1.513710 0.219577 15 1 0 3.733631 -0.484068 0.088403 16 1 0 2.252907 -1.455480 -0.297108 --------------------------------------------------------------------- Rotational constants (GHZ): 11.2132668 1.6051343 1.4316810 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 214.3815269085 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687320. SCF Done: E(RHF) = -231.678851251 A.U. after 13 cycles Convg = 0.2499D-08 -V/T = 2.0027 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 -0.004837422 -0.007040625 -0.005393961 2 6 0.001017715 0.000662523 0.000598834 3 1 0.003586445 -0.003668148 -0.001700768 4 1 0.000038376 0.000563803 0.000971097 5 1 0.000224054 -0.000365406 -0.000603510 6 6 -0.005218319 0.030432676 0.026757900 7 1 -0.005881743 -0.010884791 -0.000521817 8 1 -0.003658248 -0.004901346 -0.000399415 9 6 -0.008299730 -0.015006597 -0.018245261 10 1 0.002192813 0.008984826 -0.002360959 11 1 0.002154510 0.012103326 -0.002876979 12 6 0.025749909 0.032750568 0.001997238 13 6 -0.002824866 -0.029867226 0.000308184 14 1 -0.006444043 -0.008145589 0.002870141 15 1 -0.003140218 -0.006835554 -0.001730312 16 1 0.005340768 0.001217561 0.000329587 ------------------------------------------------------------------- Cartesian Forces: Max 0.032750568 RMS 0.010914696 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.032967853 RMS 0.006677939 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 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00559 0.00625 0.01705 0.01783 Eigenvalues --- 0.03190 0.03191 0.03191 0.03197 0.03220 Eigenvalues --- 0.03514 0.05129 0.05253 0.10053 0.10840 Eigenvalues --- 0.13295 0.13600 0.15620 0.15982 0.15999 Eigenvalues --- 0.16000 0.16000 0.16036 0.21860 0.21960 Eigenvalues --- 0.22001 0.23011 0.28534 0.30997 0.31978 Eigenvalues --- 0.35044 0.35338 0.35374 0.35767 0.36396 Eigenvalues --- 0.36632 0.36755 0.36807 0.36885 0.37006 Eigenvalues --- 0.62759 0.64067 RFO step: Lambda=-1.63604867D-02 EMin= 2.29986300D-03 Quartic linear search produced a step of 0.01046. Iteration 1 RMS(Cart)= 0.08021354 RMS(Int)= 0.00400703 Iteration 2 RMS(Cart)= 0.00446490 RMS(Int)= 0.00164478 Iteration 3 RMS(Cart)= 0.00001625 RMS(Int)= 0.00164475 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00164475 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48751 -0.00081 0.00000 -0.00127 -0.00127 2.48624 R2 2.02815 0.00263 -0.00004 0.00681 0.00676 2.03492 R3 2.82107 0.00890 -0.00028 0.02679 0.02651 2.84758 R4 2.02950 -0.00065 0.00001 -0.00166 -0.00165 2.02785 R5 2.02819 -0.00036 0.00001 -0.00091 -0.00090 2.02729 R6 2.06064 -0.00286 0.00003 -0.00774 -0.00771 2.05293 R7 2.08041 -0.00569 0.00019 -0.01501 -0.01482 2.06559 R8 2.97790 -0.02287 0.00037 -0.07637 -0.07600 2.90190 R9 2.06480 -0.00411 0.00009 -0.01092 -0.01083 2.05397 R10 2.08570 -0.00984 0.00024 -0.02601 -0.02577 2.05994 R11 2.90775 -0.01896 0.00035 -0.05688 -0.05653 2.85122 R12 2.53861 -0.03297 0.00034 -0.05041 -0.05007 2.48854 R13 2.01780 0.00718 -0.00009 0.01852 0.01843 2.03623 R14 2.03759 -0.00424 0.00006 -0.01090 -0.01084 2.02674 R15 2.02150 0.00313 -0.00006 0.00803 0.00797 2.02947 A1 2.10144 -0.00394 0.00021 -0.02286 -0.02274 2.07870 A2 2.22569 -0.00168 0.00003 -0.00697 -0.00702 2.21867 A3 1.95581 0.00564 -0.00024 0.03033 0.03000 1.98581 A4 2.11984 -0.00035 0.00004 -0.00188 -0.00185 2.11799 A5 2.13447 0.00065 -0.00007 0.00350 0.00342 2.13789 A6 2.02887 -0.00030 0.00004 -0.00162 -0.00159 2.02728 A7 1.94678 0.00164 0.00043 -0.03002 -0.03559 1.91118 A8 1.85217 0.00378 -0.00022 0.04692 0.04813 1.90030 A9 2.05624 -0.00766 -0.00222 -0.05190 -0.05732 1.99893 A10 1.77573 0.00311 -0.00062 0.06494 0.06538 1.84111 A11 1.96162 -0.00154 0.00088 -0.04341 -0.04751 1.91410 A12 1.84137 0.00294 0.00204 0.04664 0.05008 1.89146 A13 1.90644 -0.00003 0.00077 -0.00628 -0.00650 1.89994 A14 1.91871 0.00072 0.00093 0.00486 0.00544 1.92415 A15 2.02589 -0.00441 -0.00239 -0.03754 -0.04064 1.98525 A16 1.78198 0.00435 -0.00061 0.06954 0.06885 1.85084 A17 1.89671 -0.00007 0.00062 -0.01429 -0.01446 1.88225 A18 1.91811 0.00055 0.00086 -0.00283 -0.00209 1.91602 A19 2.23107 -0.00565 0.00233 -0.01130 -0.01363 2.21744 A20 2.00633 -0.00176 -0.00154 -0.00654 -0.01291 1.99342 A21 2.01436 0.00864 -0.00051 0.05956 0.05457 2.06893 A22 2.14345 -0.00588 0.00012 -0.03299 -0.03288 2.11057 A23 2.13076 0.00264 0.00001 0.01487 0.01488 2.14564 A24 2.00854 0.00323 -0.00014 0.01799 0.01785 2.02639 D1 0.00281 0.00032 0.00000 0.00321 0.00340 0.00621 D2 -3.13881 -0.00009 -0.00002 -0.00529 -0.00512 3.13926 D3 3.11854 0.00127 0.00003 0.02970 0.02954 -3.13510 D4 -0.02308 0.00086 0.00001 0.02120 0.02102 -0.00206 D5 -2.08024 0.00411 -0.00006 0.04924 0.04794 -2.03230 D6 2.28328 -0.00224 0.00057 -0.03758 -0.03720 2.24608 D7 0.22653 -0.00420 -0.00061 -0.10112 -0.10070 0.12583 D8 1.03729 0.00488 -0.00004 0.07328 0.07227 1.10955 D9 -0.88238 -0.00147 0.00060 -0.01354 -0.01287 -0.89525 D10 -2.93913 -0.00343 -0.00058 -0.07709 -0.07637 -3.01550 D11 1.01311 0.00568 0.00040 0.09142 0.09032 1.10344 D12 -0.92881 0.00018 0.00033 0.01001 0.00887 -0.91994 D13 -3.11903 0.00231 0.00013 0.03952 0.03835 -3.08068 D14 -2.96996 -0.00132 -0.00031 -0.05422 -0.05322 -3.02318 D15 1.37130 -0.00681 -0.00038 -0.13562 -0.13467 1.23663 D16 -0.81891 -0.00468 -0.00058 -0.10611 -0.10520 -0.92411 D17 -1.04939 0.00322 0.00018 0.02758 0.02773 -1.02166 D18 -2.99131 -0.00228 0.00010 -0.05383 -0.05372 -3.04504 D19 1.10166 -0.00014 -0.00010 -0.02431 -0.02424 1.07741 D20 -0.06267 0.00346 0.00053 0.08629 0.08548 0.02281 D21 -2.92285 -0.00338 -0.00037 -0.10610 -0.10543 -3.02828 D22 2.09344 0.00015 0.00033 0.03895 0.03839 2.13182 D23 -0.76674 -0.00669 -0.00057 -0.15344 -0.15253 -0.91927 D24 -2.25320 0.00550 0.00031 0.11188 0.11086 -2.14233 D25 1.16982 -0.00134 -0.00060 -0.08051 -0.08005 1.08976 D26 -2.89959 -0.00674 -0.00088 -0.17627 -0.17904 -3.07863 D27 0.27531 -0.00653 -0.00067 -0.17144 -0.17400 0.10131 D28 -0.04051 -0.00130 -0.00020 0.00781 0.00950 -0.03101 D29 3.13439 -0.00109 0.00001 0.01264 0.01454 -3.13425 Item Value Threshold Converged? Maximum Force 0.032968 0.000450 NO RMS Force 0.006678 0.000300 NO Maximum Displacement 0.232158 0.001800 NO RMS Displacement 0.082188 0.001200 NO Predicted change in Energy=-9.961530D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.288935 1.977137 0.033524 2 6 0 2.094427 0.709950 0.329100 3 1 0 3.147999 2.251793 -0.554812 4 1 0 2.776216 -0.050940 0.000877 5 1 0 1.258655 0.376101 0.912989 6 6 0 1.425394 3.146467 0.430560 7 1 0 1.007589 3.607652 -0.459911 8 1 0 2.056430 3.913077 0.887612 9 6 0 0.296062 2.800802 1.412017 10 1 0 0.734538 2.452947 2.343744 11 1 0 -0.295607 1.969432 1.028603 12 6 0 -0.607775 3.965545 1.732851 13 6 0 -0.529951 5.187361 1.247794 14 1 0 -1.333994 3.762486 2.502551 15 1 0 -1.192590 5.958855 1.588345 16 1 0 0.162606 5.466093 0.475761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315659 0.000000 3 H 1.076832 2.066058 0.000000 4 H 2.086050 1.073090 2.397831 0.000000 5 H 2.097200 1.072798 3.040112 1.821347 0.000000 6 C 1.506876 2.528738 2.176871 3.497537 2.816996 7 H 2.131643 3.193811 2.535490 4.089702 3.520058 8 H 2.128706 3.251676 2.456007 4.125266 3.625918 9 C 2.559338 2.962851 3.507616 4.034218 2.656085 10 H 2.824830 2.991007 3.777153 3.990855 2.575858 11 H 2.769494 2.790674 3.800704 3.817620 2.228857 12 C 3.902872 4.457724 4.719765 5.530215 4.127934 13 C 4.441408 5.270537 5.039271 6.318650 5.143872 14 H 4.733833 5.078969 5.631866 6.139578 4.551498 15 H 5.512945 6.319903 6.097224 7.374897 6.134480 16 H 4.109703 5.135594 4.506259 6.123245 5.224988 6 7 8 9 10 6 C 0.000000 7 H 1.086365 0.000000 8 H 1.093065 1.734695 0.000000 9 C 1.535622 2.159026 2.147336 0.000000 10 H 2.149076 3.044402 2.449428 1.086913 0.000000 11 H 2.169081 2.568610 3.054457 1.090071 1.739133 12 C 2.549633 2.746942 2.795562 1.508801 2.112569 13 C 2.942191 2.788506 2.905666 2.530796 3.205785 14 H 3.505260 3.779307 3.758414 2.184304 2.453352 15 H 4.012958 3.816320 3.902866 3.495780 4.071344 16 H 2.641465 2.245725 2.483555 2.828102 3.591033 11 12 13 14 15 11 H 0.000000 12 C 2.139598 0.000000 13 C 3.233887 1.316879 0.000000 14 H 2.542796 1.077527 2.061835 0.000000 15 H 4.127152 2.082349 1.072506 2.383233 0.000000 16 H 3.569626 2.103665 1.073947 3.041375 1.821322 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 -1.850862 -0.613075 0.036009 2 6 0 -2.599612 0.460537 -0.096997 3 1 0 -2.326450 -1.572797 0.146990 4 1 0 -3.670881 0.398328 -0.091264 5 1 0 -2.183580 1.443021 -0.208973 6 6 0 -0.345381 -0.675293 0.054160 7 1 0 0.004125 -1.250948 -0.798282 8 1 0 -0.025174 -1.236041 0.936101 9 6 0 0.349126 0.694176 0.072844 10 1 0 0.083408 1.210348 0.991724 11 1 0 -0.022803 1.316880 -0.740890 12 6 0 1.854294 0.613043 0.006770 13 6 0 2.586792 -0.477366 -0.086122 14 1 0 2.353764 1.559810 0.130158 15 1 0 3.657878 -0.425013 -0.068748 16 1 0 2.163575 -1.455718 -0.216793 --------------------------------------------------------------------- Rotational constants (GHZ): 11.2473655 1.6968372 1.5054073 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 217.7367199716 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687320. SCF Done: E(RHF) = -231.687943597 A.U. after 12 cycles Convg = 0.3564D-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 0.003243610 0.000945355 -0.002713304 2 6 -0.000193452 -0.000346891 0.001383173 3 1 0.000302438 -0.001304014 -0.000393244 4 1 -0.000174528 -0.000032159 -0.000446193 5 1 0.000713746 -0.000808886 -0.000187876 6 6 -0.000163018 0.004597704 0.004608452 7 1 -0.000203869 -0.003120936 -0.001627806 8 1 -0.001329102 -0.003977089 -0.001331643 9 6 -0.000341983 -0.002112191 -0.002694404 10 1 0.000519691 -0.000276117 -0.000140746 11 1 -0.000043062 0.004133935 -0.000598004 12 6 0.001505854 0.002818151 0.007543676 13 6 -0.002552390 -0.001469932 -0.003972507 14 1 -0.001075992 -0.000293679 -0.001600448 15 1 -0.000588513 0.000584768 -0.000438336 16 1 0.000380569 0.000661980 0.002609209 ------------------------------------------------------------------- Cartesian Forces: Max 0.007543676 RMS 0.002197150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006749737 RMS 0.001763499 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -9.09D-03 DEPred=-9.96D-03 R= 9.13D-01 SS= 1.41D+00 RLast= 4.90D-01 DXNew= 8.4853D-01 1.4688D+00 Trust test= 9.13D-01 RLast= 4.90D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.00558 0.00625 0.01671 0.01796 Eigenvalues --- 0.03117 0.03191 0.03194 0.03255 0.03741 Eigenvalues --- 0.03949 0.05167 0.05469 0.09573 0.10262 Eigenvalues --- 0.12974 0.13100 0.15655 0.15997 0.16000 Eigenvalues --- 0.16000 0.16078 0.16105 0.21821 0.21998 Eigenvalues --- 0.22154 0.24737 0.28436 0.30881 0.32778 Eigenvalues --- 0.34998 0.35143 0.35389 0.35488 0.36384 Eigenvalues --- 0.36626 0.36751 0.36807 0.36886 0.37130 Eigenvalues --- 0.62652 0.63439 RFO step: Lambda=-2.46975437D-03 EMin= 2.28590987D-03 Quartic linear search produced a step of 0.07805. Iteration 1 RMS(Cart)= 0.09908404 RMS(Int)= 0.00287289 Iteration 2 RMS(Cart)= 0.00468579 RMS(Int)= 0.00046040 Iteration 3 RMS(Cart)= 0.00001050 RMS(Int)= 0.00046032 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00046032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48624 0.00126 -0.00010 0.00216 0.00207 2.48830 R2 2.03492 0.00012 0.00053 0.00018 0.00071 2.03563 R3 2.84758 0.00405 0.00207 0.01304 0.01511 2.86269 R4 2.02785 0.00005 -0.00013 0.00018 0.00005 2.02790 R5 2.02729 -0.00041 -0.00007 -0.00112 -0.00119 2.02611 R6 2.05293 0.00009 -0.00060 0.00043 -0.00018 2.05276 R7 2.06559 -0.00411 -0.00116 -0.01208 -0.01324 2.05235 R8 2.90190 0.00116 -0.00593 0.00569 -0.00024 2.90166 R9 2.05397 0.00018 -0.00085 0.00073 -0.00012 2.05385 R10 2.05994 -0.00292 -0.00201 -0.00822 -0.01023 2.04970 R11 2.85122 0.00405 -0.00441 0.01448 0.01007 2.86129 R12 2.48854 0.00029 -0.00391 0.00118 -0.00273 2.48581 R13 2.03623 -0.00036 0.00144 -0.00156 -0.00013 2.03610 R14 2.02674 0.00065 -0.00085 0.00208 0.00124 2.02798 R15 2.02947 -0.00146 0.00062 -0.00439 -0.00376 2.02570 A1 2.07870 -0.00182 -0.00177 -0.01009 -0.01187 2.06683 A2 2.21867 0.00089 -0.00055 0.00427 0.00371 2.22238 A3 1.98581 0.00093 0.00234 0.00582 0.00816 1.99397 A4 2.11799 -0.00079 -0.00014 -0.00501 -0.00517 2.11282 A5 2.13789 0.00142 0.00027 0.00906 0.00931 2.14720 A6 2.02728 -0.00063 -0.00012 -0.00398 -0.00412 2.02316 A7 1.91118 -0.00248 -0.00278 -0.02316 -0.02643 1.88475 A8 1.90030 -0.00238 0.00376 -0.01571 -0.01201 1.88829 A9 1.99893 0.00434 -0.00447 0.02047 0.01574 2.01466 A10 1.84111 0.00172 0.00510 0.01599 0.02110 1.86221 A11 1.91410 -0.00117 -0.00371 -0.00512 -0.00918 1.90492 A12 1.89146 -0.00020 0.00391 0.00764 0.01167 1.90313 A13 1.89994 -0.00161 -0.00051 0.00058 -0.00024 1.89970 A14 1.92415 -0.00227 0.00042 -0.01793 -0.01733 1.90682 A15 1.98525 0.00675 -0.00317 0.03508 0.03181 2.01706 A16 1.85084 0.00166 0.00537 0.00496 0.01031 1.86115 A17 1.88225 -0.00170 -0.00113 0.00165 0.00019 1.88244 A18 1.91602 -0.00312 -0.00016 -0.02551 -0.02552 1.89050 A19 2.21744 0.00188 -0.00106 0.00864 0.00548 2.22292 A20 1.99342 -0.00060 -0.00101 0.00160 -0.00150 1.99192 A21 2.06893 -0.00113 0.00426 -0.00294 -0.00077 2.06815 A22 2.11057 0.00017 -0.00257 0.00276 -0.00005 2.11052 A23 2.14564 0.00050 0.00116 0.00286 0.00377 2.14941 A24 2.02639 -0.00063 0.00139 -0.00429 -0.00314 2.02325 D1 0.00621 -0.00041 0.00027 -0.01254 -0.01226 -0.00605 D2 3.13926 -0.00012 -0.00040 -0.00288 -0.00327 3.13599 D3 -3.13510 -0.00041 0.00231 -0.01523 -0.01293 3.13515 D4 -0.00206 -0.00011 0.00164 -0.00557 -0.00394 -0.00600 D5 -2.03230 -0.00048 0.00374 -0.04241 -0.03871 -2.07102 D6 2.24608 0.00013 -0.00290 -0.04029 -0.04329 2.20279 D7 0.12583 -0.00080 -0.00786 -0.05239 -0.06014 0.06569 D8 1.10955 -0.00047 0.00564 -0.04497 -0.03936 1.07019 D9 -0.89525 0.00013 -0.00100 -0.04285 -0.04394 -0.93919 D10 -3.01550 -0.00079 -0.00596 -0.05496 -0.06078 -3.07628 D11 1.10344 -0.00076 0.00705 -0.12319 -0.11625 0.98718 D12 -0.91994 -0.00056 0.00069 -0.11946 -0.11886 -1.03880 D13 -3.08068 0.00033 0.00299 -0.09780 -0.09479 3.10771 D14 -3.02318 -0.00178 -0.00415 -0.14281 -0.14691 3.11310 D15 1.23663 -0.00158 -0.01051 -0.13909 -0.14951 1.08711 D16 -0.92411 -0.00069 -0.00821 -0.11743 -0.12544 -1.04956 D17 -1.02166 -0.00048 0.00216 -0.12238 -0.12032 -1.14198 D18 -3.04504 -0.00027 -0.00419 -0.11866 -0.12293 3.11522 D19 1.07741 0.00062 -0.00189 -0.09700 -0.09886 0.97855 D20 0.02281 0.00019 0.00667 -0.00025 0.00619 0.02900 D21 -3.02828 -0.00181 -0.00823 -0.09724 -0.10547 -3.13375 D22 2.13182 0.00125 0.00300 0.02400 0.02695 2.15878 D23 -0.91927 -0.00074 -0.01190 -0.07298 -0.08471 -1.00397 D24 -2.14233 0.00065 0.00865 0.01741 0.02601 -2.11633 D25 1.08976 -0.00135 -0.00625 -0.07957 -0.08566 1.00411 D26 -3.07863 -0.00153 -0.01397 -0.06234 -0.07645 3.12810 D27 0.10131 -0.00296 -0.01358 -0.10555 -0.11928 -0.01797 D28 -0.03101 0.00058 0.00074 0.03860 0.03949 0.00848 D29 -3.13425 -0.00085 0.00113 -0.00462 -0.00334 -3.13759 Item Value Threshold Converged? Maximum Force 0.006750 0.000450 NO RMS Force 0.001763 0.000300 NO Maximum Displacement 0.293758 0.001800 NO RMS Displacement 0.098738 0.001200 NO Predicted change in Energy=-1.582502D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.291194 1.956648 0.016061 2 6 0 2.158317 0.703794 0.398861 3 1 0 3.118574 2.211935 -0.624757 4 1 0 2.851951 -0.049594 0.078141 5 1 0 1.366227 0.369368 1.039409 6 6 0 1.397472 3.126298 0.373844 7 1 0 0.973271 3.518086 -0.546234 8 1 0 2.019370 3.913135 0.790562 9 6 0 0.261634 2.811398 1.357941 10 1 0 0.689207 2.392857 2.265273 11 1 0 -0.377185 2.044555 0.933280 12 6 0 -0.605535 3.987992 1.753207 13 6 0 -0.510658 5.228631 1.326376 14 1 0 -1.389965 3.742618 2.449900 15 1 0 -1.192684 5.983248 1.668529 16 1 0 0.237744 5.553789 0.631211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316752 0.000000 3 H 1.077207 2.060188 0.000000 4 H 2.084061 1.073119 2.383205 0.000000 5 H 2.102918 1.072170 3.038950 1.818500 0.000000 6 C 1.514870 2.539299 2.189853 3.505602 2.836304 7 H 2.119242 3.196526 2.512871 4.080150 3.547267 8 H 2.121693 3.236140 2.470923 4.111442 3.612036 9 C 2.578828 2.993198 3.528818 4.066068 2.699092 10 H 2.795639 2.914569 3.779792 3.927668 2.460814 11 H 2.822989 2.917535 3.830903 3.942593 2.420124 12 C 3.941456 4.501009 4.762150 5.573343 4.182319 13 C 4.502574 5.334591 5.106731 6.381606 5.217038 14 H 4.760693 5.102109 5.667753 6.164411 4.578744 15 H 5.575084 6.380744 6.170000 7.435293 6.201569 16 H 4.187421 5.221594 4.587442 6.207888 5.321496 6 7 8 9 10 6 C 0.000000 7 H 1.086272 0.000000 8 H 1.086058 1.742816 0.000000 9 C 1.535492 2.152143 2.150669 0.000000 10 H 2.148739 3.041612 2.501069 1.086852 0.000000 11 H 2.152334 2.486762 3.042274 1.084655 1.741469 12 C 2.580154 2.828581 2.796858 1.514130 2.117315 13 C 2.994675 2.938482 2.901494 2.537803 3.219133 14 H 3.529825 3.822580 3.795529 2.187995 2.485739 15 H 4.067834 3.958984 3.920903 3.503161 4.097380 16 H 2.702576 2.464034 2.427206 2.837149 3.586847 11 12 13 14 15 11 H 0.000000 12 C 2.121644 0.000000 13 C 3.211025 1.315436 0.000000 14 H 2.491842 1.077460 2.060030 0.000000 15 H 4.088879 2.081576 1.073161 2.381152 0.000000 16 H 3.575487 2.102787 1.071955 3.039310 1.818402 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 -1.874466 -0.609326 0.019021 2 6 0 -2.624936 0.472169 -0.012559 3 1 0 -2.360430 -1.569194 0.072574 4 1 0 -3.695665 0.403805 0.008641 5 1 0 -2.219503 1.463560 -0.060687 6 6 0 -0.361510 -0.678890 -0.011874 7 1 0 -0.069099 -1.229371 -0.901511 8 1 0 -0.031596 -1.265483 0.840527 9 6 0 0.361293 0.675766 0.002334 10 1 0 0.043290 1.234171 0.878863 11 1 0 0.054316 1.254020 -0.862457 12 6 0 1.873882 0.609262 0.017793 13 6 0 2.625849 -0.469694 -0.009983 14 1 0 2.356945 1.572208 0.035282 15 1 0 3.696472 -0.395971 -0.007376 16 1 0 2.224596 -1.463468 -0.032244 --------------------------------------------------------------------- Rotational constants (GHZ): 11.4380756 1.6587848 1.4747625 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.8026856621 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687320. SCF Done: E(RHF) = -231.688910301 A.U. after 12 cycles Convg = 0.6498D-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 -0.000248892 -0.001039245 0.001051762 2 6 -0.000321464 0.000587622 0.000131071 3 1 -0.000781859 0.000637324 -0.000221310 4 1 0.000224810 -0.000172407 0.000084395 5 1 -0.000502232 0.000141273 0.000173473 6 6 -0.000396302 0.002202215 -0.000444266 7 1 -0.000159086 0.000848278 -0.000429257 8 1 0.000297203 0.000333361 0.000037751 9 6 0.002431942 -0.001724458 0.002552629 10 1 0.000064248 -0.000730541 -0.000005868 11 1 -0.001104658 -0.000948978 -0.000468512 12 6 -0.001284478 -0.001104623 -0.002371602 13 6 0.000442080 0.001268200 0.000368259 14 1 0.000866541 -0.000400121 0.000083782 15 1 0.000069810 0.000430364 0.000063394 16 1 0.000402337 -0.000328264 -0.000605702 ------------------------------------------------------------------- Cartesian Forces: Max 0.002552629 RMS 0.000923863 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004293440 RMS 0.001007190 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -9.67D-04 DEPred=-1.58D-03 R= 6.11D-01 SS= 1.41D+00 RLast= 4.51D-01 DXNew= 1.4270D+00 1.3542D+00 Trust test= 6.11D-01 RLast= 4.51D-01 DXMaxT set to 1.35D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00284 0.00549 0.00631 0.01656 0.01982 Eigenvalues --- 0.03041 0.03191 0.03199 0.03258 0.03602 Eigenvalues --- 0.03937 0.05069 0.05431 0.09826 0.10396 Eigenvalues --- 0.13100 0.13174 0.15634 0.15988 0.16000 Eigenvalues --- 0.16000 0.16074 0.16171 0.21845 0.21993 Eigenvalues --- 0.22239 0.27448 0.28455 0.31441 0.33365 Eigenvalues --- 0.35028 0.35311 0.35400 0.36001 0.36405 Eigenvalues --- 0.36728 0.36780 0.36826 0.36946 0.37219 Eigenvalues --- 0.62719 0.63356 RFO step: Lambda=-1.74961735D-04 EMin= 2.83633276D-03 Quartic linear search produced a step of -0.19826. Iteration 1 RMS(Cart)= 0.01766648 RMS(Int)= 0.00012434 Iteration 2 RMS(Cart)= 0.00015451 RMS(Int)= 0.00006623 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00006623 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48830 -0.00036 -0.00041 0.00007 -0.00034 2.48796 R2 2.03563 -0.00032 -0.00014 -0.00052 -0.00066 2.03497 R3 2.86269 -0.00137 -0.00300 0.00038 -0.00261 2.86008 R4 2.02790 0.00024 -0.00001 0.00054 0.00053 2.02843 R5 2.02611 0.00043 0.00024 0.00062 0.00085 2.02696 R6 2.05276 0.00073 0.00003 0.00165 0.00169 2.05444 R7 2.05235 0.00043 0.00263 -0.00229 0.00033 2.05269 R8 2.90166 -0.00092 0.00005 -0.00221 -0.00216 2.89950 R9 2.05385 0.00030 0.00002 0.00070 0.00072 2.05457 R10 2.04970 0.00150 0.00203 0.00092 0.00295 2.05265 R11 2.86129 -0.00103 -0.00200 0.00034 -0.00166 2.85963 R12 2.48581 0.00141 0.00054 0.00144 0.00198 2.48779 R13 2.03610 -0.00049 0.00002 -0.00107 -0.00104 2.03506 R14 2.02798 0.00028 -0.00025 0.00095 0.00070 2.02868 R15 2.02570 0.00057 0.00075 0.00029 0.00104 2.02674 A1 2.06683 0.00151 0.00235 0.00340 0.00575 2.07258 A2 2.22238 -0.00130 -0.00074 -0.00366 -0.00440 2.21798 A3 1.99397 -0.00021 -0.00162 0.00026 -0.00136 1.99261 A4 2.11282 0.00028 0.00102 0.00003 0.00106 2.11388 A5 2.14720 -0.00046 -0.00185 0.00014 -0.00171 2.14549 A6 2.02316 0.00018 0.00082 -0.00017 0.00065 2.02381 A7 1.88475 0.00139 0.00524 -0.00018 0.00506 1.88981 A8 1.88829 0.00112 0.00238 -0.00024 0.00217 1.89045 A9 2.01466 -0.00381 -0.00312 -0.01062 -0.01374 2.00092 A10 1.86221 -0.00068 -0.00418 0.00550 0.00132 1.86352 A11 1.90492 0.00094 0.00182 0.00093 0.00275 1.90767 A12 1.90313 0.00123 -0.00231 0.00576 0.00343 1.90656 A13 1.89970 0.00111 0.00005 0.00711 0.00725 1.90695 A14 1.90682 0.00135 0.00344 -0.00313 0.00016 1.90698 A15 2.01706 -0.00429 -0.00631 -0.00882 -0.01516 2.00190 A16 1.86115 -0.00070 -0.00204 0.00374 0.00170 1.86285 A17 1.88244 0.00186 -0.00004 0.01141 0.01147 1.89391 A18 1.89050 0.00090 0.00506 -0.00921 -0.00427 1.88623 A19 2.22292 -0.00135 -0.00109 -0.00260 -0.00342 2.21950 A20 1.99192 0.00002 0.00030 -0.00191 -0.00135 1.99057 A21 2.06815 0.00134 0.00015 0.00453 0.00495 2.07311 A22 2.11052 0.00071 0.00001 0.00329 0.00335 2.11387 A23 2.14941 -0.00084 -0.00075 -0.00309 -0.00379 2.14562 A24 2.02325 0.00013 0.00062 -0.00024 0.00043 2.02368 D1 -0.00605 0.00020 0.00243 0.00293 0.00537 -0.00068 D2 3.13599 0.00016 0.00065 0.00436 0.00502 3.14100 D3 3.13515 0.00009 0.00256 -0.00237 0.00019 3.13533 D4 -0.00600 0.00005 0.00078 -0.00094 -0.00017 -0.00617 D5 -2.07102 0.00019 0.00768 -0.02653 -0.01886 -2.08988 D6 2.20279 -0.00031 0.00858 -0.03276 -0.02416 2.17863 D7 0.06569 -0.00014 0.01192 -0.03275 -0.02084 0.04485 D8 1.07019 0.00008 0.00780 -0.03165 -0.02384 1.04635 D9 -0.93919 -0.00041 0.00871 -0.03787 -0.02914 -0.96833 D10 -3.07628 -0.00024 0.01205 -0.03787 -0.02582 -3.10211 D11 0.98718 0.00011 0.02305 -0.01957 0.00349 0.99067 D12 -1.03880 -0.00041 0.02357 -0.02626 -0.00269 -1.04149 D13 3.10771 0.00042 0.01879 -0.00529 0.01346 3.12118 D14 3.11310 -0.00002 0.02913 -0.02655 0.00259 3.11569 D15 1.08711 -0.00054 0.02964 -0.03324 -0.00359 1.08353 D16 -1.04956 0.00029 0.02487 -0.01227 0.01256 -1.03699 D17 -1.14198 0.00038 0.02386 -0.01625 0.00763 -1.13435 D18 3.11522 -0.00015 0.02437 -0.02294 0.00145 3.11667 D19 0.97855 0.00068 0.01960 -0.00198 0.01760 0.99616 D20 0.02900 -0.00041 -0.00123 -0.01801 -0.01915 0.00985 D21 -3.13375 0.00011 0.02091 -0.01674 0.00422 -3.12954 D22 2.15878 -0.00046 -0.00534 -0.00602 -0.01136 2.14741 D23 -1.00397 0.00006 0.01679 -0.00476 0.01200 -0.99197 D24 -2.11633 0.00014 -0.00516 -0.00046 -0.00564 -2.12197 D25 1.00411 0.00065 0.01698 0.00081 0.01773 1.02183 D26 3.12810 0.00042 0.01516 0.00240 0.01759 -3.13750 D27 -0.01797 0.00050 0.02365 -0.00784 0.01583 -0.00214 D28 0.00848 -0.00010 -0.00783 0.00116 -0.00669 0.00179 D29 -3.13759 -0.00002 0.00066 -0.00908 -0.00844 3.13716 Item Value Threshold Converged? Maximum Force 0.004293 0.000450 NO RMS Force 0.001007 0.000300 NO Maximum Displacement 0.049315 0.001800 NO RMS Displacement 0.017716 0.001200 NO Predicted change in Energy=-1.501062D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.283598 1.965745 0.013348 2 6 0 2.153272 0.717109 0.409936 3 1 0 3.097257 2.217692 -0.645520 4 1 0 2.840070 -0.042009 0.087090 5 1 0 1.368846 0.392424 1.065505 6 6 0 1.395002 3.135944 0.376219 7 1 0 0.968450 3.537081 -0.539789 8 1 0 2.017387 3.918302 0.801024 9 6 0 0.264372 2.800523 1.357746 10 1 0 0.689977 2.374992 2.263207 11 1 0 -0.372934 2.036125 0.922549 12 6 0 -0.607908 3.975528 1.743006 13 6 0 -0.499943 5.218118 1.321765 14 1 0 -1.390555 3.730875 2.441104 15 1 0 -1.174111 5.980378 1.663715 16 1 0 0.256155 5.535929 0.630698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316571 0.000000 3 H 1.076860 2.063212 0.000000 4 H 2.084748 1.073397 2.389375 0.000000 5 H 2.102176 1.072621 3.040825 1.819486 0.000000 6 C 1.513487 2.535128 2.187421 3.503027 2.828905 7 H 2.122421 3.202815 2.506748 4.087276 3.553330 8 H 2.122211 3.227855 2.480057 4.107380 3.594770 9 C 2.565450 2.967643 3.518239 4.040888 2.665372 10 H 2.787288 2.885208 3.778946 3.898753 2.413696 11 H 2.808693 2.895564 3.812352 3.916634 2.399164 12 C 3.923232 4.474202 4.745871 5.547181 4.147915 13 C 4.476381 5.303778 5.080612 6.352090 5.181251 14 H 4.744374 5.076135 5.653090 6.137933 4.544427 15 H 5.549481 6.351806 6.142879 7.407330 6.168445 16 H 4.151850 5.183514 4.550966 6.171346 5.280415 6 7 8 9 10 6 C 0.000000 7 H 1.087165 0.000000 8 H 1.086235 1.744528 0.000000 9 C 1.534349 2.153806 2.152308 0.000000 10 H 2.153331 3.047095 2.506353 1.087234 0.000000 11 H 2.152597 2.488094 3.044830 1.086213 1.744126 12 C 2.566059 2.808610 2.789763 1.513253 2.125284 13 C 2.969903 2.906449 2.880564 2.535791 3.222668 14 H 3.518099 3.806335 3.786696 2.185865 2.489715 15 H 4.043364 3.926283 3.896416 3.503474 4.102807 16 H 2.668644 2.423385 2.397429 2.830391 3.583966 11 12 13 14 15 11 H 0.000000 12 C 2.118879 0.000000 13 C 3.209452 1.316484 0.000000 14 H 2.492738 1.076909 2.063493 0.000000 15 H 4.092474 2.084777 1.073533 2.389863 0.000000 16 H 3.567851 2.102067 1.072503 3.040962 1.819429 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 -1.863562 -0.613593 0.013321 2 6 0 -2.609054 0.471387 -0.007155 3 1 0 -2.348378 -1.574641 0.044406 4 1 0 -3.680528 0.408541 0.006008 5 1 0 -2.197190 1.461314 -0.037654 6 6 0 -0.351810 -0.682616 -0.008672 7 1 0 -0.048604 -1.236219 -0.893837 8 1 0 -0.023989 -1.261007 0.850341 9 6 0 0.351149 0.681188 0.002059 10 1 0 0.027342 1.244712 0.873647 11 1 0 0.042876 1.250082 -0.870401 12 6 0 1.862869 0.613366 0.008158 13 6 0 2.610482 -0.470160 -0.005096 14 1 0 2.345323 1.575965 0.027531 15 1 0 3.681991 -0.405006 0.004742 16 1 0 2.200711 -1.461177 -0.020470 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3586161 1.6789871 1.4892865 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 217.2656563107 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687320. SCF Done: E(RHF) = -231.689044820 A.U. after 10 cycles Convg = 0.5696D-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 0.000135049 -0.000362567 -0.000503793 2 6 0.000128485 0.000018451 0.000082156 3 1 -0.000097235 -0.000035738 -0.000061628 4 1 0.000059546 -0.000005999 0.000098657 5 1 0.000040637 0.000020582 -0.000124769 6 6 0.000139249 -0.000383296 0.000106070 7 1 0.000108903 0.000149531 0.000281562 8 1 0.000106959 0.000150892 0.000069141 9 6 -0.000127441 0.000292895 -0.000308600 10 1 -0.000254357 0.000452861 -0.000263970 11 1 0.000027615 -0.000630871 -0.000076082 12 6 -0.000138755 0.000192870 0.000830595 13 6 0.000179900 0.000172231 0.000399860 14 1 -0.000121453 0.000146337 -0.000161061 15 1 -0.000086813 -0.000106149 -0.000223012 16 1 -0.000100290 -0.000072031 -0.000145125 ------------------------------------------------------------------- Cartesian Forces: Max 0.000830595 RMS 0.000244911 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000679968 RMS 0.000214946 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 6 DE= -1.35D-04 DEPred=-1.50D-04 R= 8.96D-01 SS= 1.41D+00 RLast= 8.23D-02 DXNew= 2.2775D+00 2.4689D-01 Trust test= 8.96D-01 RLast= 8.23D-02 DXMaxT set to 1.35D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00293 0.00512 0.00632 0.01666 0.01989 Eigenvalues --- 0.03116 0.03185 0.03193 0.03253 0.03697 Eigenvalues --- 0.04349 0.05166 0.05445 0.09694 0.10277 Eigenvalues --- 0.13046 0.13177 0.15606 0.15948 0.16000 Eigenvalues --- 0.16001 0.16071 0.16157 0.21852 0.22021 Eigenvalues --- 0.22111 0.27339 0.28489 0.31613 0.34509 Eigenvalues --- 0.35058 0.35190 0.35363 0.36346 0.36459 Eigenvalues --- 0.36712 0.36799 0.36827 0.37010 0.39023 Eigenvalues --- 0.62689 0.63321 RFO step: Lambda=-3.67191112D-05 EMin= 2.92614725D-03 Quartic linear search produced a step of -0.10154. Iteration 1 RMS(Cart)= 0.01480917 RMS(Int)= 0.00007559 Iteration 2 RMS(Cart)= 0.00014587 RMS(Int)= 0.00000296 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000296 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48796 -0.00004 0.00003 -0.00008 -0.00005 2.48791 R2 2.03497 -0.00004 0.00007 -0.00030 -0.00023 2.03474 R3 2.86008 0.00056 0.00027 0.00111 0.00138 2.86145 R4 2.02843 0.00001 -0.00005 0.00018 0.00013 2.02855 R5 2.02696 -0.00011 -0.00009 -0.00006 -0.00014 2.02682 R6 2.05444 -0.00022 -0.00017 -0.00007 -0.00024 2.05421 R7 2.05269 0.00020 -0.00003 0.00029 0.00026 2.05295 R8 2.89950 0.00039 0.00022 0.00101 0.00123 2.90073 R9 2.05457 -0.00050 -0.00007 -0.00098 -0.00105 2.05352 R10 2.05265 0.00046 -0.00030 0.00176 0.00146 2.05411 R11 2.85963 0.00059 0.00017 0.00170 0.00187 2.86150 R12 2.48779 -0.00002 -0.00020 0.00067 0.00046 2.48826 R13 2.03506 -0.00005 0.00011 -0.00051 -0.00040 2.03466 R14 2.02868 -0.00009 -0.00007 0.00006 -0.00001 2.02867 R15 2.02674 0.00000 -0.00011 0.00015 0.00004 2.02678 A1 2.07258 -0.00011 -0.00058 0.00097 0.00038 2.07296 A2 2.21798 0.00021 0.00045 -0.00024 0.00020 2.21819 A3 1.99261 -0.00010 0.00014 -0.00072 -0.00058 1.99203 A4 2.11388 0.00004 -0.00011 0.00037 0.00026 2.11414 A5 2.14549 -0.00002 0.00017 -0.00035 -0.00017 2.14532 A6 2.02381 -0.00002 -0.00007 -0.00002 -0.00008 2.02372 A7 1.88981 -0.00016 -0.00051 0.00002 -0.00050 1.88931 A8 1.89045 -0.00017 -0.00022 0.00050 0.00028 1.89073 A9 2.00092 0.00068 0.00140 0.00070 0.00209 2.00301 A10 1.86352 0.00002 -0.00013 -0.00111 -0.00124 1.86228 A11 1.90767 -0.00027 -0.00028 -0.00110 -0.00138 1.90629 A12 1.90656 -0.00014 -0.00035 0.00088 0.00053 1.90708 A13 1.90695 -0.00005 -0.00074 0.00048 -0.00026 1.90669 A14 1.90698 -0.00022 -0.00002 -0.00030 -0.00031 1.90667 A15 2.00190 0.00045 0.00154 -0.00046 0.00108 2.00298 A16 1.86285 0.00002 -0.00017 -0.00062 -0.00079 1.86206 A17 1.89391 -0.00036 -0.00116 -0.00033 -0.00150 1.89242 A18 1.88623 0.00013 0.00043 0.00121 0.00165 1.88788 A19 2.21950 -0.00015 0.00035 -0.00181 -0.00146 2.21804 A20 1.99057 0.00026 0.00014 0.00134 0.00148 1.99206 A21 2.07311 -0.00011 -0.00050 0.00047 -0.00003 2.07308 A22 2.11387 0.00004 -0.00034 0.00136 0.00101 2.11488 A23 2.14562 -0.00006 0.00039 -0.00135 -0.00098 2.14464 A24 2.02368 0.00002 -0.00004 0.00004 -0.00002 2.02366 D1 -0.00068 0.00006 -0.00055 0.00203 0.00148 0.00080 D2 3.14100 0.00003 -0.00051 0.00122 0.00071 -3.14147 D3 3.13533 0.00013 -0.00002 0.00388 0.00387 3.13920 D4 -0.00617 0.00009 0.00002 0.00307 0.00309 -0.00308 D5 -2.08988 -0.00015 0.00192 -0.01979 -0.01787 -2.10775 D6 2.17863 0.00000 0.00245 -0.01875 -0.01629 2.16233 D7 0.04485 -0.00015 0.00212 -0.02073 -0.01861 0.02624 D8 1.04635 -0.00009 0.00242 -0.01800 -0.01558 1.03077 D9 -0.96833 0.00006 0.00296 -0.01696 -0.01401 -0.98233 D10 -3.10211 -0.00009 0.00262 -0.01895 -0.01632 -3.11843 D11 0.99067 0.00013 -0.00035 0.02546 0.02511 1.01578 D12 -1.04149 0.00025 0.00027 0.02611 0.02638 -1.01511 D13 3.12118 -0.00007 -0.00137 0.02508 0.02372 -3.13829 D14 3.11569 0.00019 -0.00026 0.02514 0.02487 3.14056 D15 1.08353 0.00031 0.00036 0.02578 0.02614 1.10967 D16 -1.03699 -0.00001 -0.00128 0.02475 0.02348 -1.01351 D17 -1.13435 -0.00002 -0.00078 0.02367 0.02289 -1.11145 D18 3.11667 0.00010 -0.00015 0.02431 0.02416 3.14084 D19 0.99616 -0.00021 -0.00179 0.02329 0.02150 1.01766 D20 0.00985 0.00011 0.00194 -0.00043 0.00151 0.01135 D21 -3.12954 -0.00003 -0.00043 -0.00428 -0.00471 -3.13424 D22 2.14741 0.00008 0.00115 -0.00037 0.00078 2.14819 D23 -0.99197 -0.00005 -0.00122 -0.00422 -0.00543 -0.99740 D24 -2.12197 -0.00001 0.00057 -0.00064 -0.00006 -2.12203 D25 1.02183 -0.00014 -0.00180 -0.00448 -0.00628 1.01556 D26 -3.13750 -0.00028 -0.00179 -0.00666 -0.00845 3.13724 D27 -0.00214 0.00009 -0.00161 0.00195 0.00034 -0.00179 D28 0.00179 -0.00014 0.00068 -0.00266 -0.00198 -0.00019 D29 3.13716 0.00023 0.00086 0.00595 0.00681 -3.13922 Item Value Threshold Converged? Maximum Force 0.000680 0.000450 NO RMS Force 0.000215 0.000300 YES Maximum Displacement 0.037643 0.001800 NO RMS Displacement 0.014814 0.001200 NO Predicted change in Energy=-1.990700D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.280734 1.963631 0.007773 2 6 0 2.150198 0.714443 0.402464 3 1 0 3.086392 2.214304 -0.661135 4 1 0 2.829955 -0.046715 0.069454 5 1 0 1.372800 0.391361 1.067010 6 6 0 1.403716 3.137937 0.388160 7 1 0 0.979813 3.555050 -0.521772 8 1 0 2.034440 3.909374 0.820918 9 6 0 0.269511 2.802986 1.366734 10 1 0 0.692801 2.384996 2.276118 11 1 0 -0.361747 2.031649 0.933035 12 6 0 -0.610241 3.976411 1.743608 13 6 0 -0.505530 5.217090 1.315206 14 1 0 -1.397867 3.731754 2.435751 15 1 0 -1.187921 5.977899 1.643795 16 1 0 0.251882 5.532587 0.624483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316546 0.000000 3 H 1.076736 2.063319 0.000000 4 H 2.084932 1.073464 2.389923 0.000000 5 H 2.101990 1.072545 3.040724 1.819431 0.000000 6 C 1.514215 2.535895 2.187582 3.503961 2.829394 7 H 2.122599 3.208281 2.500939 4.092101 3.561965 8 H 2.123153 3.224297 2.485225 4.104654 3.588140 9 C 2.568328 2.971333 3.520457 4.044701 2.668898 10 H 2.800797 2.902643 3.792871 3.917909 2.428770 11 H 2.800615 2.885552 3.803210 3.905424 2.391056 12 C 3.927103 4.478742 4.748989 5.551872 4.152448 13 C 4.478575 5.306583 5.081786 6.354919 5.184340 14 H 4.749045 5.082046 5.657025 6.144157 4.550634 15 H 5.551800 6.355149 6.143867 7.410658 6.172470 16 H 4.151387 5.183378 4.549534 6.171153 5.280577 6 7 8 9 10 6 C 0.000000 7 H 1.087039 0.000000 8 H 1.086373 1.743731 0.000000 9 C 1.534998 2.153273 2.153366 0.000000 10 H 2.153301 3.046242 2.498266 1.086678 0.000000 11 H 2.153513 2.497398 3.046331 1.086988 1.743788 12 C 2.568326 2.799600 2.801818 1.514240 2.124638 13 C 2.971113 2.888443 2.899291 2.535989 3.221817 14 H 3.520527 3.798885 3.797362 2.187591 2.492013 15 H 4.044575 3.906270 3.916571 3.504418 4.104376 16 H 2.667755 2.398840 2.418867 2.828775 3.581848 11 12 13 14 15 11 H 0.000000 12 C 2.121527 0.000000 13 C 3.211504 1.316729 0.000000 14 H 2.494404 1.076696 2.063518 0.000000 15 H 4.093975 2.085577 1.073527 2.390907 0.000000 16 H 3.567675 2.101756 1.072525 3.040618 1.819432 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 -1.865187 -0.613459 0.007612 2 6 0 -2.611132 0.471127 -0.015477 3 1 0 -2.349235 -1.575066 0.026861 4 1 0 -3.682728 0.407814 -0.014579 5 1 0 -2.199489 1.461329 -0.035497 6 6 0 -0.352509 -0.681648 0.006762 7 1 0 -0.037599 -1.244225 -0.868448 8 1 0 -0.035724 -1.252226 0.875264 9 6 0 0.352596 0.681812 0.011732 10 1 0 0.037248 1.244951 0.885974 11 1 0 0.035948 1.252068 -0.857799 12 6 0 1.865290 0.613601 0.006345 13 6 0 2.611082 -0.471370 -0.013875 14 1 0 2.349415 1.575256 0.017116 15 1 0 3.682778 -0.408986 -0.019846 16 1 0 2.198549 -1.461288 -0.027639 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3552983 1.6766815 1.4874235 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 217.1806595997 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687320. SCF Done: E(RHF) = -231.689063084 A.U. after 10 cycles Convg = 0.4311D-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 -0.000147936 -0.000057116 -0.000015125 2 6 0.000150232 0.000028930 0.000083158 3 1 0.000008989 0.000000216 -0.000037265 4 1 -0.000031179 0.000024633 0.000005364 5 1 0.000023290 0.000025002 -0.000016441 6 6 -0.000201047 -0.000256650 -0.000186487 7 1 0.000122218 -0.000014052 0.000123883 8 1 0.000052540 0.000125602 0.000129586 9 6 -0.000188967 0.000029883 -0.000269568 10 1 -0.000016896 0.000083035 0.000023670 11 1 0.000141973 0.000037658 0.000070602 12 6 0.000044092 0.000258858 -0.000159117 13 6 -0.000089566 -0.000244331 -0.000008881 14 1 0.000004243 0.000011656 0.000100418 15 1 0.000089069 -0.000097701 0.000076850 16 1 0.000038943 0.000044376 0.000079352 ------------------------------------------------------------------- Cartesian Forces: Max 0.000269568 RMS 0.000113296 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000325338 RMS 0.000081144 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 4 5 6 7 DE= -1.83D-05 DEPred=-1.99D-05 R= 9.17D-01 SS= 1.41D+00 RLast= 8.50D-02 DXNew= 2.2775D+00 2.5501D-01 Trust test= 9.17D-01 RLast= 8.50D-02 DXMaxT set to 1.35D+00 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00271 0.00484 0.00645 0.01659 0.02021 Eigenvalues --- 0.03059 0.03178 0.03193 0.03508 0.03835 Eigenvalues --- 0.04316 0.05131 0.05440 0.09704 0.10284 Eigenvalues --- 0.13019 0.13070 0.15638 0.15997 0.16000 Eigenvalues --- 0.16035 0.16126 0.16163 0.21899 0.22002 Eigenvalues --- 0.22329 0.27763 0.28472 0.31623 0.34445 Eigenvalues --- 0.34841 0.35268 0.35822 0.36353 0.36449 Eigenvalues --- 0.36710 0.36798 0.36831 0.37081 0.38692 Eigenvalues --- 0.62714 0.63898 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-1.50416062D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.92347 0.07653 Iteration 1 RMS(Cart)= 0.01075529 RMS(Int)= 0.00003857 Iteration 2 RMS(Cart)= 0.00006033 RMS(Int)= 0.00000064 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000064 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48791 -0.00007 0.00000 -0.00015 -0.00015 2.48777 R2 2.03474 0.00003 0.00002 -0.00003 -0.00002 2.03472 R3 2.86145 -0.00002 -0.00011 0.00028 0.00017 2.86163 R4 2.02855 -0.00004 -0.00001 -0.00003 -0.00004 2.02851 R5 2.02682 -0.00003 0.00001 -0.00011 -0.00010 2.02672 R6 2.05421 -0.00016 0.00002 -0.00046 -0.00045 2.05376 R7 2.05295 0.00017 -0.00002 0.00067 0.00065 2.05359 R8 2.90073 -0.00010 -0.00009 -0.00003 -0.00013 2.90060 R9 2.05352 -0.00002 0.00008 -0.00045 -0.00037 2.05315 R10 2.05411 -0.00014 -0.00011 0.00037 0.00026 2.05437 R11 2.86150 -0.00005 -0.00014 0.00036 0.00021 2.86171 R12 2.48826 -0.00033 -0.00004 -0.00028 -0.00032 2.48794 R13 2.03466 0.00006 0.00003 -0.00002 0.00001 2.03467 R14 2.02867 -0.00010 0.00000 -0.00027 -0.00026 2.02841 R15 2.02678 -0.00001 0.00000 0.00007 0.00006 2.02684 A1 2.07296 -0.00004 -0.00003 0.00027 0.00024 2.07321 A2 2.21819 0.00007 -0.00002 0.00018 0.00016 2.21835 A3 1.99203 -0.00003 0.00004 -0.00044 -0.00040 1.99163 A4 2.11414 0.00001 -0.00002 0.00025 0.00023 2.11438 A5 2.14532 -0.00002 0.00001 -0.00033 -0.00032 2.14500 A6 2.02372 0.00001 0.00001 0.00008 0.00008 2.02381 A7 1.88931 0.00000 0.00004 0.00066 0.00070 1.89001 A8 1.89073 -0.00003 -0.00002 -0.00009 -0.00012 1.89062 A9 2.00301 0.00008 -0.00016 0.00036 0.00020 2.00322 A10 1.86228 0.00000 0.00010 -0.00082 -0.00072 1.86156 A11 1.90629 -0.00001 0.00011 -0.00007 0.00004 1.90632 A12 1.90708 -0.00006 -0.00004 -0.00013 -0.00017 1.90692 A13 1.90669 0.00000 0.00002 -0.00045 -0.00044 1.90625 A14 1.90667 -0.00007 0.00002 0.00046 0.00048 1.90715 A15 2.00298 0.00012 -0.00008 -0.00006 -0.00015 2.00284 A16 1.86206 0.00002 0.00006 -0.00035 -0.00029 1.86176 A17 1.89242 -0.00016 0.00011 -0.00204 -0.00192 1.89050 A18 1.88788 0.00008 -0.00013 0.00243 0.00230 1.89018 A19 2.21804 0.00008 0.00011 -0.00026 -0.00015 2.21789 A20 1.99206 -0.00003 -0.00011 0.00027 0.00016 1.99221 A21 2.07308 -0.00005 0.00000 0.00000 0.00000 2.07308 A22 2.11488 -0.00011 -0.00008 -0.00018 -0.00025 2.11463 A23 2.14464 0.00009 0.00007 -0.00003 0.00005 2.14469 A24 2.02366 0.00003 0.00000 0.00020 0.00020 2.02387 D1 0.00080 -0.00003 -0.00011 -0.00077 -0.00088 -0.00008 D2 -3.14147 -0.00003 -0.00005 -0.00109 -0.00114 3.14057 D3 3.13920 0.00002 -0.00030 0.00288 0.00258 -3.14140 D4 -0.00308 0.00002 -0.00024 0.00256 0.00232 -0.00076 D5 -2.10775 -0.00011 0.00137 -0.01878 -0.01741 -2.12517 D6 2.16233 -0.00009 0.00125 -0.01812 -0.01687 2.14546 D7 0.02624 -0.00006 0.00142 -0.01813 -0.01670 0.00954 D8 1.03077 -0.00006 0.00119 -0.01528 -0.01409 1.01668 D9 -0.98233 -0.00005 0.00107 -0.01461 -0.01354 -0.99587 D10 -3.11843 -0.00001 0.00125 -0.01462 -0.01337 -3.13180 D11 1.01578 -0.00003 -0.00192 -0.00065 -0.00257 1.01321 D12 -1.01511 -0.00001 -0.00202 -0.00023 -0.00225 -1.01736 D13 -3.13829 -0.00015 -0.00182 -0.00369 -0.00551 3.13938 D14 3.14056 0.00003 -0.00190 0.00041 -0.00149 3.13907 D15 1.10967 0.00005 -0.00200 0.00083 -0.00117 1.10850 D16 -1.01351 -0.00009 -0.00180 -0.00264 -0.00443 -1.01795 D17 -1.11145 -0.00001 -0.00175 -0.00068 -0.00243 -1.11389 D18 3.14084 0.00002 -0.00185 -0.00026 -0.00211 3.13873 D19 1.01766 -0.00012 -0.00165 -0.00373 -0.00537 1.01229 D20 0.01135 -0.00004 -0.00012 -0.00449 -0.00461 0.00675 D21 -3.13424 0.00005 0.00036 -0.00102 -0.00066 -3.13491 D22 2.14819 -0.00007 -0.00006 -0.00667 -0.00673 2.14147 D23 -0.99740 0.00001 0.00042 -0.00320 -0.00278 -1.00018 D24 -2.12203 -0.00009 0.00000 -0.00687 -0.00687 -2.12890 D25 1.01556 0.00000 0.00048 -0.00340 -0.00292 1.01264 D26 3.13724 0.00013 0.00065 0.00209 0.00274 3.13997 D27 -0.00179 -0.00003 -0.00003 0.00136 0.00134 -0.00046 D28 -0.00019 0.00003 0.00015 -0.00152 -0.00137 -0.00156 D29 -3.13922 -0.00013 -0.00052 -0.00225 -0.00277 3.14120 Item Value Threshold Converged? Maximum Force 0.000325 0.000450 YES RMS Force 0.000081 0.000300 YES Maximum Displacement 0.033926 0.001800 NO RMS Displacement 0.010755 0.001200 NO Predicted change in Energy=-5.264645D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.277633 1.962558 0.003800 2 6 0 2.157105 0.716414 0.410851 3 1 0 3.076736 2.211797 -0.673440 4 1 0 2.837995 -0.044293 0.079203 5 1 0 1.387079 0.395669 1.084963 6 6 0 1.399475 3.136454 0.383190 7 1 0 0.977751 3.555034 -0.526799 8 1 0 2.029362 3.907810 0.818164 9 6 0 0.263190 2.800830 1.359009 10 1 0 0.684688 2.380002 2.267683 11 1 0 -0.368756 2.031259 0.922836 12 6 0 -0.612847 3.975712 1.740421 13 6 0 -0.500200 5.218756 1.321507 14 1 0 -1.402506 3.730694 2.430126 15 1 0 -1.178970 5.980711 1.654455 16 1 0 0.261199 5.535350 0.635636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316469 0.000000 3 H 1.076727 2.063390 0.000000 4 H 2.084979 1.073441 2.390274 0.000000 5 H 2.101698 1.072494 3.040599 1.819416 0.000000 6 C 1.514308 2.536012 2.187386 3.504125 2.829229 7 H 2.123019 3.213694 2.496303 4.096694 3.570282 8 H 2.123401 3.219818 2.489645 4.101105 3.580341 9 C 2.568515 2.971650 3.520490 4.045027 2.668900 10 H 2.799445 2.895403 3.794784 3.911953 2.414489 11 H 2.802270 2.893254 3.801592 3.911890 2.405077 12 C 3.927278 4.479220 4.748805 5.552332 4.152835 13 C 4.478340 5.306755 5.080953 6.355041 5.184587 14 H 4.749398 5.082734 5.657100 6.144852 4.551224 15 H 5.551425 6.355216 6.142869 7.410674 6.172651 16 H 4.150912 5.183351 4.548289 6.171054 5.280703 6 7 8 9 10 6 C 0.000000 7 H 1.086803 0.000000 8 H 1.086715 1.743348 0.000000 9 C 1.534930 2.153066 2.153435 0.000000 10 H 2.152778 3.045605 2.498689 1.086482 0.000000 11 H 2.153907 2.497281 3.046862 1.087126 1.743553 12 C 2.568243 2.801296 2.799364 1.514353 2.123180 13 C 2.970722 2.892844 2.893202 2.535850 3.218342 14 H 3.520536 3.799985 3.795723 2.187803 2.491413 15 H 4.044045 3.910655 3.910205 3.504106 4.100533 16 H 2.667228 2.405484 2.410105 2.828581 3.577588 11 12 13 14 15 11 H 0.000000 12 C 2.123423 0.000000 13 C 3.215020 1.316562 0.000000 14 H 2.495725 1.076702 2.063376 0.000000 15 H 4.097546 2.085163 1.073386 2.390441 0.000000 16 H 3.571831 2.101661 1.072557 3.040541 1.819458 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 -1.865166 -0.613526 0.003117 2 6 0 -2.611474 0.470936 -0.004427 3 1 0 -2.348614 -1.575575 0.012041 4 1 0 -3.683036 0.407486 -0.001882 5 1 0 -2.199907 1.461285 -0.012524 6 6 0 -0.352381 -0.681377 0.001052 7 1 0 -0.037513 -1.246443 -0.872274 8 1 0 -0.034685 -1.249787 0.871069 9 6 0 0.352661 0.682048 0.002014 10 1 0 0.035884 1.247903 0.873739 11 1 0 0.037209 1.249718 -0.869813 12 6 0 1.865467 0.613623 0.002987 13 6 0 2.610917 -0.471546 -0.004001 14 1 0 2.349834 1.575196 0.010227 15 1 0 3.682494 -0.409249 -0.004015 16 1 0 2.198186 -1.461487 -0.011019 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3576230 1.6766563 1.4873348 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 217.1828959844 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687320. SCF Done: E(RHF) = -231.689069148 A.U. after 9 cycles Convg = 0.7392D-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 -0.000029667 0.000181177 0.000083518 2 6 0.000068368 -0.000014923 0.000061303 3 1 0.000002113 -0.000039789 -0.000076949 4 1 -0.000030538 0.000022101 -0.000020100 5 1 -0.000021869 -0.000020061 -0.000013809 6 6 -0.000108936 -0.000152451 -0.000117339 7 1 0.000041155 -0.000023857 -0.000016181 8 1 0.000004524 -0.000082100 0.000069127 9 6 -0.000138211 0.000055701 -0.000137891 10 1 0.000049506 -0.000039689 0.000153958 11 1 0.000144434 0.000221820 0.000067143 12 6 0.000116330 -0.000000100 -0.000059169 13 6 -0.000006006 -0.000104213 -0.000079419 14 1 -0.000072009 -0.000033875 -0.000014569 15 1 0.000026510 0.000000227 0.000072235 16 1 -0.000045702 0.000030031 0.000028141 ------------------------------------------------------------------- Cartesian Forces: Max 0.000221820 RMS 0.000081226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000267923 RMS 0.000062873 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 4 5 6 7 8 DE= -6.06D-06 DEPred=-5.26D-06 R= 1.15D+00 SS= 1.41D+00 RLast= 4.13D-02 DXNew= 2.2775D+00 1.2397D-01 Trust test= 1.15D+00 RLast= 4.13D-02 DXMaxT set to 1.35D+00 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00181 0.00469 0.00634 0.01732 0.02155 Eigenvalues --- 0.03058 0.03169 0.03213 0.03493 0.03903 Eigenvalues --- 0.04580 0.05289 0.05446 0.09707 0.10314 Eigenvalues --- 0.12951 0.13108 0.15753 0.16000 0.16001 Eigenvalues --- 0.16052 0.16102 0.16178 0.21919 0.22096 Eigenvalues --- 0.22492 0.28100 0.28663 0.31645 0.34581 Eigenvalues --- 0.35055 0.35434 0.36242 0.36430 0.36688 Eigenvalues --- 0.36791 0.36815 0.37017 0.37674 0.38961 Eigenvalues --- 0.62733 0.63710 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-5.99786726D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.19294 -0.15406 -0.03889 Iteration 1 RMS(Cart)= 0.00547417 RMS(Int)= 0.00001731 Iteration 2 RMS(Cart)= 0.00002346 RMS(Int)= 0.00000025 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48777 0.00002 -0.00003 0.00002 -0.00001 2.48775 R2 2.03472 0.00004 -0.00001 0.00010 0.00009 2.03481 R3 2.86163 -0.00011 0.00009 -0.00031 -0.00022 2.86141 R4 2.02851 -0.00003 0.00000 -0.00007 -0.00008 2.02844 R5 2.02672 0.00001 -0.00002 0.00004 0.00002 2.02674 R6 2.05376 -0.00001 -0.00010 -0.00006 -0.00015 2.05361 R7 2.05359 -0.00003 0.00013 -0.00008 0.00005 2.05365 R8 2.90060 -0.00006 0.00002 -0.00033 -0.00031 2.90029 R9 2.05315 0.00016 -0.00011 0.00044 0.00033 2.05348 R10 2.05437 -0.00027 0.00011 -0.00074 -0.00063 2.05374 R11 2.86171 -0.00011 0.00011 -0.00030 -0.00018 2.86153 R12 2.48794 -0.00008 -0.00004 -0.00014 -0.00019 2.48776 R13 2.03467 0.00005 -0.00001 0.00012 0.00010 2.03478 R14 2.02841 0.00001 -0.00005 0.00001 -0.00004 2.02837 R15 2.02684 -0.00004 0.00001 -0.00011 -0.00010 2.02674 A1 2.07321 -0.00004 0.00006 -0.00014 -0.00008 2.07312 A2 2.21835 0.00001 0.00004 -0.00006 -0.00002 2.21833 A3 1.99163 0.00004 -0.00010 0.00020 0.00010 1.99173 A4 2.11438 -0.00002 0.00006 -0.00012 -0.00006 2.11431 A5 2.14500 0.00002 -0.00007 0.00012 0.00005 2.14505 A6 2.02381 0.00000 0.00001 0.00000 0.00001 2.02382 A7 1.89001 -0.00004 0.00012 -0.00012 0.00000 1.89001 A8 1.89062 -0.00004 -0.00001 -0.00066 -0.00068 1.88994 A9 2.00322 0.00007 0.00012 -0.00002 0.00010 2.00332 A10 1.86156 0.00004 -0.00019 0.00060 0.00041 1.86197 A11 1.90632 0.00002 -0.00005 0.00048 0.00043 1.90676 A12 1.90692 -0.00005 -0.00001 -0.00024 -0.00025 1.90667 A13 1.90625 -0.00001 -0.00009 0.00055 0.00046 1.90671 A14 1.90715 -0.00008 0.00008 -0.00080 -0.00072 1.90643 A15 2.00284 0.00018 0.00001 0.00061 0.00062 2.00346 A16 1.86176 0.00004 -0.00009 0.00029 0.00020 1.86197 A17 1.89050 -0.00007 -0.00043 -0.00012 -0.00055 1.88994 A18 1.89018 -0.00006 0.00051 -0.00054 -0.00003 1.89015 A19 2.21789 0.00013 -0.00009 0.00050 0.00041 2.21830 A20 1.99221 -0.00007 0.00009 -0.00042 -0.00033 1.99188 A21 2.07308 -0.00005 0.00000 -0.00008 -0.00008 2.07300 A22 2.11463 -0.00007 -0.00001 -0.00036 -0.00037 2.11425 A23 2.14469 0.00008 -0.00003 0.00043 0.00040 2.14509 A24 2.02387 -0.00001 0.00004 -0.00006 -0.00002 2.02384 D1 -0.00008 -0.00001 -0.00011 0.00004 -0.00007 -0.00015 D2 3.14057 0.00004 -0.00019 0.00178 0.00159 -3.14103 D3 -3.14140 -0.00004 0.00065 -0.00127 -0.00062 3.14116 D4 -0.00076 0.00001 0.00057 0.00047 0.00104 0.00028 D5 -2.12517 -0.00002 -0.00405 -0.00742 -0.01147 -2.13664 D6 2.14546 -0.00003 -0.00389 -0.00772 -0.01160 2.13386 D7 0.00954 0.00002 -0.00395 -0.00689 -0.01084 -0.00130 D8 1.01668 -0.00005 -0.00332 -0.00867 -0.01200 1.00468 D9 -0.99587 -0.00005 -0.00316 -0.00897 -0.01213 -1.00800 D10 -3.13180 -0.00001 -0.00322 -0.00815 -0.01137 3.14001 D11 1.01321 -0.00002 0.00048 0.00220 0.00268 1.01589 D12 -1.01736 -0.00002 0.00059 0.00200 0.00259 -1.01477 D13 3.13938 0.00000 -0.00014 0.00289 0.00275 -3.14106 D14 3.13907 -0.00002 0.00068 0.00240 0.00308 -3.14104 D15 1.10850 -0.00001 0.00079 0.00220 0.00299 1.11148 D16 -1.01795 0.00001 0.00006 0.00309 0.00314 -1.01480 D17 -1.11389 0.00001 0.00042 0.00326 0.00368 -1.11021 D18 3.13873 0.00002 0.00053 0.00305 0.00359 -3.14087 D19 1.01229 0.00004 -0.00020 0.00395 0.00375 1.01603 D20 0.00675 -0.00004 -0.00083 -0.00321 -0.00404 0.00271 D21 -3.13491 -0.00004 -0.00031 -0.00394 -0.00425 -3.13915 D22 2.14147 0.00002 -0.00127 -0.00216 -0.00343 2.13803 D23 -1.00018 0.00001 -0.00075 -0.00290 -0.00364 -1.00383 D24 -2.12890 -0.00001 -0.00133 -0.00217 -0.00350 -2.13240 D25 1.01264 -0.00001 -0.00081 -0.00291 -0.00371 1.00892 D26 3.13997 0.00006 0.00020 0.00142 0.00162 3.14159 D27 -0.00046 0.00000 0.00027 -0.00047 -0.00020 -0.00066 D28 -0.00156 0.00007 -0.00034 0.00218 0.00184 0.00028 D29 3.14120 0.00000 -0.00027 0.00029 0.00002 3.14121 Item Value Threshold Converged? Maximum Force 0.000268 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.019704 0.001800 NO RMS Displacement 0.005473 0.001200 NO Predicted change in Energy=-1.532430D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.275763 1.961637 0.001289 2 6 0 2.159594 0.717130 0.414546 3 1 0 3.068982 2.208519 -0.683762 4 1 0 2.838172 -0.044426 0.080246 5 1 0 1.394686 0.398334 1.095390 6 6 0 1.399648 3.136262 0.382670 7 1 0 0.979647 3.557852 -0.526630 8 1 0 2.031240 3.904844 0.820144 9 6 0 0.262383 2.800893 1.357179 10 1 0 0.682441 2.379855 2.266628 11 1 0 -0.368663 2.031746 0.919784 12 6 0 -0.614334 3.975290 1.738134 13 6 0 -0.499558 5.219417 1.323345 14 1 0 -1.407027 3.728590 2.423831 15 1 0 -1.178652 5.980669 1.657171 16 1 0 0.264615 5.538145 0.641638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316463 0.000000 3 H 1.076774 2.063373 0.000000 4 H 2.084904 1.073402 2.390134 0.000000 5 H 2.101730 1.072503 3.040628 1.819397 0.000000 6 C 1.514191 2.535890 2.187387 3.503939 2.829177 7 H 2.122856 3.216798 2.492130 4.098636 3.575718 8 H 2.122822 3.215977 2.493224 4.098210 3.574433 9 C 2.568363 2.971537 3.520418 4.044884 2.668882 10 H 2.800954 2.894278 3.798649 3.912107 2.409464 11 H 2.800275 2.894057 3.797369 3.911407 2.410036 12 C 3.927352 4.479081 4.749092 5.552162 4.152577 13 C 4.479216 5.307316 5.082172 6.355610 5.184879 14 H 4.749082 5.082018 5.657068 6.144083 4.550270 15 H 5.552257 6.355537 6.144224 7.411028 6.172530 16 H 4.152852 5.185047 4.550558 6.172800 5.282103 6 7 8 9 10 6 C 0.000000 7 H 1.086722 0.000000 8 H 1.086743 1.743574 0.000000 9 C 1.534768 2.153181 2.153130 0.000000 10 H 2.153099 3.046030 2.497432 1.086656 0.000000 11 H 2.152991 2.497809 3.045974 1.086793 1.743556 12 C 2.568535 2.800747 2.801201 1.514255 2.122816 13 C 2.971765 2.893311 2.895902 2.535934 3.217145 14 H 3.520599 3.798761 3.797968 2.187533 2.491922 15 H 4.045075 3.911174 3.913192 3.503934 4.098898 16 H 2.669159 2.407838 2.412571 2.829232 3.576307 11 12 13 14 15 11 H 0.000000 12 C 2.123066 0.000000 13 C 3.215780 1.316463 0.000000 14 H 2.493920 1.076757 2.063283 0.000000 15 H 4.098025 2.084839 1.073365 2.389934 0.000000 16 H 3.573967 2.101754 1.072507 3.040574 1.819383 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 -1.865412 -0.613395 0.000036 2 6 0 -2.611424 0.471289 -0.000564 3 1 0 -2.349221 -1.575357 -0.000615 4 1 0 -3.682960 0.408044 -0.001818 5 1 0 -2.199638 1.461589 -0.000493 6 6 0 -0.352758 -0.681604 0.001246 7 1 0 -0.036294 -1.249596 -0.869502 8 1 0 -0.037643 -1.247191 0.874070 9 6 0 0.352673 0.681436 -0.000014 10 1 0 0.036629 1.249135 0.870994 11 1 0 0.036829 1.247140 -0.872561 12 6 0 1.865401 0.613442 0.000457 13 6 0 2.611545 -0.471152 -0.001041 14 1 0 2.349209 1.575384 0.001963 15 1 0 3.683034 -0.407717 -0.000525 16 1 0 2.199912 -1.461520 -0.002235 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3612009 1.6763413 1.4871412 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 217.1829957453 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687320. SCF Done: E(RHF) = -231.689070512 A.U. after 9 cycles Convg = 0.4432D-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 -0.000058898 0.000076600 -0.000014706 2 6 -0.000024714 -0.000043358 -0.000039661 3 1 0.000024224 -0.000016605 0.000013056 4 1 0.000016953 0.000005143 0.000014479 5 1 0.000012715 -0.000004302 0.000021007 6 6 0.000059146 -0.000032148 0.000009175 7 1 -0.000009132 -0.000007584 -0.000002550 8 1 -0.000016692 0.000021560 0.000003043 9 6 -0.000086958 0.000053192 -0.000022806 10 1 0.000032499 -0.000023607 0.000033031 11 1 -0.000000945 0.000028073 0.000027979 12 6 0.000055065 -0.000099234 -0.000061736 13 6 0.000052269 0.000025947 0.000036223 14 1 -0.000017980 -0.000005678 0.000003881 15 1 -0.000026775 0.000020713 -0.000002679 16 1 -0.000010776 0.000001287 -0.000017737 ------------------------------------------------------------------- Cartesian Forces: Max 0.000099234 RMS 0.000035315 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000084750 RMS 0.000019335 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 4 5 6 7 8 9 DE= -1.36D-06 DEPred=-1.53D-06 R= 8.90D-01 SS= 1.41D+00 RLast= 3.15D-02 DXNew= 2.2775D+00 9.4562D-02 Trust test= 8.90D-01 RLast= 3.15D-02 DXMaxT set to 1.35D+00 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00187 0.00469 0.00632 0.01747 0.02165 Eigenvalues --- 0.03064 0.03181 0.03300 0.03519 0.03973 Eigenvalues --- 0.04599 0.05315 0.05446 0.09711 0.10346 Eigenvalues --- 0.13030 0.13154 0.15698 0.15997 0.16002 Eigenvalues --- 0.16034 0.16093 0.16183 0.21948 0.22162 Eigenvalues --- 0.22420 0.27543 0.28539 0.31616 0.34592 Eigenvalues --- 0.34992 0.35412 0.36092 0.36408 0.36598 Eigenvalues --- 0.36720 0.36805 0.36870 0.37141 0.39235 Eigenvalues --- 0.62694 0.64040 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-6.14812316D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.90048 0.13176 -0.04932 0.01708 Iteration 1 RMS(Cart)= 0.00087349 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48775 0.00004 0.00000 0.00006 0.00006 2.48781 R2 2.03481 0.00001 -0.00001 0.00002 0.00002 2.03483 R3 2.86141 -0.00003 0.00000 -0.00012 -0.00012 2.86129 R4 2.02844 0.00000 0.00000 0.00000 0.00000 2.02844 R5 2.02674 0.00001 0.00000 0.00002 0.00002 2.02675 R6 2.05361 0.00000 0.00000 0.00000 0.00001 2.05362 R7 2.05365 0.00001 0.00001 0.00001 0.00002 2.05367 R8 2.90029 0.00000 0.00001 0.00001 0.00001 2.90030 R9 2.05348 0.00005 -0.00003 0.00017 0.00015 2.05363 R10 2.05374 -0.00003 0.00005 -0.00014 -0.00010 2.05364 R11 2.86153 -0.00008 -0.00001 -0.00025 -0.00026 2.86127 R12 2.48776 0.00004 0.00000 0.00006 0.00006 2.48782 R13 2.03478 0.00002 0.00000 0.00005 0.00005 2.03482 R14 2.02837 0.00003 0.00000 0.00008 0.00008 2.02844 R15 2.02674 0.00000 0.00001 0.00000 0.00001 2.02675 A1 2.07312 -0.00004 0.00001 -0.00021 -0.00020 2.07293 A2 2.21833 0.00003 0.00000 0.00011 0.00012 2.21845 A3 1.99173 0.00001 -0.00001 0.00009 0.00008 1.99181 A4 2.11431 -0.00001 0.00001 -0.00007 -0.00006 2.11425 A5 2.14505 0.00001 -0.00001 0.00009 0.00007 2.14513 A6 2.02382 0.00000 0.00000 -0.00002 -0.00001 2.02381 A7 1.89001 -0.00001 0.00003 -0.00006 -0.00003 1.88998 A8 1.88994 0.00001 0.00006 0.00010 0.00016 1.89010 A9 2.00332 0.00002 -0.00004 0.00015 0.00011 2.00342 A10 1.86197 0.00000 -0.00004 0.00000 -0.00005 1.86193 A11 1.90676 -0.00001 -0.00002 -0.00005 -0.00007 1.90668 A12 1.90667 -0.00002 0.00001 -0.00013 -0.00012 1.90655 A13 1.90671 -0.00001 -0.00006 0.00001 -0.00004 1.90667 A14 1.90643 0.00002 0.00009 0.00005 0.00014 1.90657 A15 2.00346 -0.00002 -0.00009 0.00002 -0.00007 2.00339 A16 1.86197 0.00000 -0.00002 0.00000 -0.00001 1.86195 A17 1.88994 0.00002 0.00002 0.00005 0.00007 1.89001 A18 1.89015 -0.00001 0.00005 -0.00014 -0.00009 1.89006 A19 2.21830 0.00002 -0.00002 0.00013 0.00011 2.21841 A20 1.99188 -0.00001 0.00001 -0.00006 -0.00005 1.99183 A21 2.07300 -0.00001 0.00001 -0.00007 -0.00006 2.07294 A22 2.11425 0.00000 0.00001 -0.00002 -0.00001 2.11424 A23 2.14509 0.00000 -0.00002 0.00007 0.00004 2.14513 A24 2.02384 0.00000 0.00001 -0.00004 -0.00003 2.02381 D1 -0.00015 0.00001 -0.00005 0.00029 0.00025 0.00010 D2 -3.14103 -0.00003 -0.00021 -0.00056 -0.00077 3.14139 D3 3.14116 0.00003 0.00008 0.00070 0.00077 -3.14125 D4 0.00028 -0.00001 -0.00008 -0.00016 -0.00024 0.00005 D5 -2.13664 0.00000 0.00089 -0.00045 0.00044 -2.13620 D6 2.13386 -0.00001 0.00089 -0.00046 0.00043 2.13429 D7 -0.00130 0.00000 0.00086 -0.00047 0.00039 -0.00091 D8 1.00468 0.00001 0.00101 -0.00006 0.00094 1.00563 D9 -1.00800 0.00001 0.00101 -0.00007 0.00094 -1.00707 D10 3.14001 0.00001 0.00098 -0.00008 0.00090 3.14091 D11 1.01589 0.00000 -0.00078 -0.00011 -0.00089 1.01501 D12 -1.01477 0.00000 -0.00078 -0.00015 -0.00093 -1.01570 D13 -3.14106 0.00000 -0.00086 -0.00002 -0.00087 3.14126 D14 -3.14104 0.00000 -0.00078 -0.00013 -0.00091 3.14124 D15 1.11148 -0.00001 -0.00078 -0.00017 -0.00095 1.11053 D16 -1.01480 0.00000 -0.00086 -0.00004 -0.00090 -1.01570 D17 -1.11021 -0.00001 -0.00084 -0.00024 -0.00107 -1.11128 D18 -3.14087 -0.00002 -0.00084 -0.00028 -0.00111 3.14120 D19 1.01603 -0.00001 -0.00091 -0.00015 -0.00106 1.01497 D20 0.00271 0.00000 0.00023 -0.00122 -0.00099 0.00172 D21 -3.13915 0.00000 0.00048 -0.00130 -0.00082 -3.13997 D22 2.13803 -0.00001 0.00011 -0.00115 -0.00104 2.13699 D23 -1.00383 -0.00001 0.00037 -0.00123 -0.00087 -1.00469 D24 -2.13240 -0.00001 0.00013 -0.00119 -0.00106 -2.13346 D25 1.00892 -0.00001 0.00038 -0.00127 -0.00089 1.00803 D26 3.14159 -0.00001 0.00007 -0.00026 -0.00019 3.14140 D27 -0.00066 0.00002 0.00006 0.00065 0.00071 0.00005 D28 0.00028 -0.00001 -0.00019 -0.00018 -0.00037 -0.00009 D29 3.14121 0.00002 -0.00021 0.00073 0.00053 -3.14145 Item Value Threshold Converged? Maximum Force 0.000085 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.002172 0.001800 NO RMS Displacement 0.000873 0.001200 YES Predicted change in Energy=-1.278239D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.275602 1.961629 0.001207 2 6 0 2.159886 0.717128 0.414704 3 1 0 3.069224 2.208615 -0.683354 4 1 0 2.839321 -0.044017 0.081207 5 1 0 1.395130 0.398107 1.095627 6 6 0 1.399037 3.136012 0.382055 7 1 0 0.978755 3.556911 -0.527442 8 1 0 2.030202 3.905214 0.819085 9 6 0 0.261944 2.800787 1.356823 10 1 0 0.682219 2.379555 2.266175 11 1 0 -0.369455 2.031879 0.919648 12 6 0 -0.614309 3.975284 1.737998 13 6 0 -0.498800 5.219677 1.324103 14 1 0 -1.407390 3.728540 2.423270 15 1 0 -1.177885 5.980969 1.657986 16 1 0 0.265455 5.538468 0.642513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316493 0.000000 3 H 1.076784 2.063289 0.000000 4 H 2.084897 1.073403 2.389929 0.000000 5 H 2.101805 1.072511 3.040609 1.819398 0.000000 6 C 1.514130 2.535934 2.187393 3.503929 2.829368 7 H 2.122783 3.216687 2.492442 4.098639 3.575718 8 H 2.122892 3.216246 2.493058 4.098239 3.574855 9 C 2.568404 2.971768 3.520484 4.045118 2.669308 10 H 2.800644 2.893978 3.798254 3.911634 2.409266 11 H 2.800856 2.895014 3.798074 3.912617 2.411211 12 C 3.927192 4.479157 4.748945 5.552234 4.152912 13 C 4.479089 5.307407 5.082044 6.355653 5.185239 14 H 4.748978 5.082165 5.656975 6.144266 4.550664 15 H 5.552170 6.355666 6.144141 7.411116 6.172925 16 H 4.152800 5.185180 4.550491 6.172843 5.282498 6 7 8 9 10 6 C 0.000000 7 H 1.086727 0.000000 8 H 1.086755 1.743557 0.000000 9 C 1.534773 2.153136 2.153057 0.000000 10 H 2.153129 3.046046 2.497751 1.086733 0.000000 11 H 2.153063 2.497491 3.045956 1.086741 1.743568 12 C 2.568369 2.800912 2.800491 1.514119 2.122806 13 C 2.971683 2.894164 2.894600 2.535908 3.216923 14 H 3.520466 3.798664 3.797586 2.187399 2.492169 15 H 4.045035 3.911938 3.912076 3.503907 4.098788 16 H 2.669202 2.409183 2.411022 2.829337 3.576129 11 12 13 14 15 11 H 0.000000 12 C 2.122845 0.000000 13 C 3.215955 1.316497 0.000000 14 H 2.493360 1.076782 2.063297 0.000000 15 H 4.098050 2.084896 1.073406 2.389931 0.000000 16 H 3.574364 2.101812 1.072510 3.040616 1.819402 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 -1.865320 -0.613396 -0.000017 2 6 0 -2.611561 0.471167 -0.000002 3 1 0 -2.349136 -1.575365 -0.000086 4 1 0 -3.683083 0.407649 0.000034 5 1 0 -2.200036 1.461586 0.000243 6 6 0 -0.352723 -0.681486 0.000346 7 1 0 -0.036710 -1.248916 -0.870938 8 1 0 -0.036934 -1.247572 0.872618 9 6 0 0.352752 0.681538 -0.000500 10 1 0 0.036454 1.249099 0.870601 11 1 0 0.037284 1.247478 -0.872966 12 6 0 1.865337 0.613401 0.000326 13 6 0 2.611512 -0.471214 -0.000142 14 1 0 2.349205 1.575341 0.001318 15 1 0 3.683040 -0.407751 0.000361 16 1 0 2.199933 -1.461607 -0.001250 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3616426 1.6763288 1.4871385 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 217.1833662762 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687320. SCF Done: E(RHF) = -231.689070631 A.U. after 8 cycles Convg = 0.2973D-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 -0.000002117 0.000022649 0.000019694 2 6 0.000009077 0.000003892 0.000014892 3 1 0.000000283 -0.000005954 -0.000003593 4 1 -0.000005487 -0.000002489 -0.000010532 5 1 -0.000006668 -0.000002109 -0.000005958 6 6 0.000019789 -0.000011063 -0.000005408 7 1 -0.000012033 0.000005014 -0.000000902 8 1 0.000000193 -0.000006357 -0.000006123 9 6 -0.000014492 0.000010981 0.000002831 10 1 0.000007915 0.000001291 -0.000003053 11 1 -0.000001754 -0.000009830 0.000004142 12 6 0.000014725 -0.000007791 -0.000009011 13 6 -0.000014709 -0.000005584 -0.000007050 14 1 -0.000004976 0.000004202 -0.000001254 15 1 0.000003677 0.000000814 0.000004753 16 1 0.000006576 0.000002336 0.000006572 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022649 RMS 0.000008725 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000018893 RMS 0.000005434 Search for a local minimum. Step number 10 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 DE= -1.19D-07 DEPred=-1.28D-07 R= 9.33D-01 Trust test= 9.33D-01 RLast= 4.42D-03 DXMaxT set to 1.35D+00 ITU= 0 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00196 0.00479 0.00517 0.01832 0.02175 Eigenvalues --- 0.03067 0.03178 0.03427 0.03775 0.04343 Eigenvalues --- 0.04705 0.05385 0.05512 0.09757 0.10263 Eigenvalues --- 0.12930 0.13323 0.15601 0.15965 0.16000 Eigenvalues --- 0.16037 0.16061 0.16115 0.21957 0.22100 Eigenvalues --- 0.22687 0.27290 0.28341 0.31948 0.34506 Eigenvalues --- 0.35178 0.35503 0.36266 0.36433 0.36474 Eigenvalues --- 0.36729 0.36815 0.36895 0.37159 0.38508 Eigenvalues --- 0.62667 0.64220 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-7.14712657D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.92713 0.07552 -0.01849 0.00583 0.01002 Iteration 1 RMS(Cart)= 0.00037294 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48781 0.00000 0.00000 0.00001 0.00001 2.48782 R2 2.03483 0.00000 0.00000 0.00001 0.00001 2.03483 R3 2.86129 -0.00002 -0.00001 -0.00006 -0.00007 2.86122 R4 2.02844 0.00000 0.00000 0.00001 0.00000 2.02844 R5 2.02675 0.00000 0.00000 0.00000 0.00001 2.02676 R6 2.05362 0.00001 0.00001 0.00001 0.00002 2.05364 R7 2.05367 -0.00001 -0.00001 0.00000 -0.00001 2.05365 R8 2.90030 0.00000 -0.00001 0.00002 0.00001 2.90031 R9 2.05363 0.00000 0.00001 0.00002 0.00002 2.05365 R10 2.05364 0.00001 -0.00001 0.00001 0.00000 2.05364 R11 2.86127 -0.00001 0.00000 -0.00007 -0.00007 2.86120 R12 2.48782 0.00000 0.00000 0.00001 0.00000 2.48782 R13 2.03482 0.00000 0.00000 0.00001 0.00002 2.03484 R14 2.02844 0.00000 0.00000 0.00001 0.00001 2.02846 R15 2.02675 0.00000 0.00000 0.00001 0.00000 2.02675 A1 2.07293 0.00000 0.00001 -0.00008 -0.00007 2.07286 A2 2.21845 0.00000 -0.00001 0.00002 0.00001 2.21846 A3 1.99181 0.00001 0.00001 0.00005 0.00006 1.99187 A4 2.11425 0.00000 0.00000 -0.00002 -0.00002 2.11423 A5 2.14513 0.00000 0.00000 0.00002 0.00002 2.14515 A6 2.02381 0.00000 0.00000 0.00000 0.00000 2.02381 A7 1.88998 0.00001 0.00000 0.00005 0.00005 1.89003 A8 1.89010 0.00000 -0.00001 0.00004 0.00002 1.89012 A9 2.00342 -0.00001 -0.00003 0.00002 -0.00001 2.00341 A10 1.86193 0.00000 0.00003 -0.00002 0.00001 1.86193 A11 1.90668 -0.00001 0.00002 -0.00010 -0.00008 1.90661 A12 1.90655 0.00001 0.00001 0.00001 0.00001 1.90656 A13 1.90667 -0.00001 0.00001 -0.00009 -0.00008 1.90659 A14 1.90657 0.00000 -0.00002 0.00007 0.00005 1.90662 A15 2.00339 0.00000 0.00000 0.00000 0.00000 2.00339 A16 1.86195 0.00000 0.00001 -0.00003 -0.00002 1.86193 A17 1.89001 0.00000 0.00004 -0.00001 0.00003 1.89004 A18 1.89006 0.00000 -0.00005 0.00006 0.00002 1.89008 A19 2.21841 0.00001 0.00001 0.00003 0.00004 2.21846 A20 1.99183 0.00000 -0.00001 0.00003 0.00002 1.99185 A21 2.07294 -0.00001 0.00000 -0.00006 -0.00006 2.07288 A22 2.11424 0.00000 -0.00001 0.00000 -0.00001 2.11423 A23 2.14513 0.00000 0.00001 0.00001 0.00001 2.14515 A24 2.02381 0.00000 0.00000 0.00000 0.00000 2.02381 D1 0.00010 -0.00001 -0.00002 -0.00006 -0.00008 0.00002 D2 3.14139 0.00001 0.00007 0.00016 0.00024 -3.14155 D3 -3.14125 -0.00001 -0.00014 -0.00019 -0.00033 -3.14158 D4 0.00005 0.00000 -0.00005 0.00003 -0.00001 0.00003 D5 -2.13620 0.00001 0.00039 0.00036 0.00075 -2.13545 D6 2.13429 0.00000 0.00037 0.00034 0.00070 2.13499 D7 -0.00091 0.00000 0.00039 0.00028 0.00068 -0.00023 D8 1.00563 0.00000 0.00028 0.00023 0.00051 1.00613 D9 -1.00707 0.00000 0.00025 0.00021 0.00046 -1.00661 D10 3.14091 0.00000 0.00028 0.00016 0.00044 3.14135 D11 1.01501 0.00000 -0.00014 0.00023 0.00009 1.01510 D12 -1.01570 0.00000 -0.00015 0.00028 0.00013 -1.01557 D13 3.14126 0.00000 -0.00008 0.00015 0.00007 3.14132 D14 3.14124 0.00000 -0.00015 0.00024 0.00009 3.14133 D15 1.11053 0.00000 -0.00017 0.00030 0.00013 1.11066 D16 -1.01570 0.00000 -0.00009 0.00016 0.00007 -1.01563 D17 -1.11128 0.00000 -0.00010 0.00016 0.00006 -1.11122 D18 3.14120 0.00000 -0.00012 0.00022 0.00010 3.14130 D19 1.01497 0.00000 -0.00004 0.00008 0.00004 1.01501 D20 0.00172 0.00000 0.00012 -0.00084 -0.00072 0.00100 D21 -3.13997 0.00000 0.00011 -0.00074 -0.00064 -3.14060 D22 2.13699 -0.00001 0.00017 -0.00096 -0.00080 2.13619 D23 -1.00469 -0.00001 0.00015 -0.00087 -0.00071 -1.00541 D24 -2.13346 0.00000 0.00018 -0.00098 -0.00080 -2.13426 D25 1.00803 0.00000 0.00016 -0.00088 -0.00071 1.00732 D26 3.14140 0.00001 0.00006 0.00007 0.00013 3.14153 D27 0.00005 -0.00001 -0.00008 -0.00002 -0.00010 -0.00005 D28 -0.00009 0.00000 0.00007 -0.00003 0.00004 -0.00005 D29 -3.14145 -0.00001 -0.00006 -0.00013 -0.00019 3.14155 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001002 0.001800 YES RMS Displacement 0.000373 0.001200 YES Predicted change in Energy=-2.300952D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3165 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0768 -DE/DX = 0.0 ! ! R3 R(1,6) 1.5141 -DE/DX = 0.0 ! ! R4 R(2,4) 1.0734 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0725 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0867 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0868 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5348 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0867 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0867 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5141 -DE/DX = 0.0 ! ! R12 R(12,13) 1.3165 -DE/DX = 0.0 ! ! R13 R(12,14) 1.0768 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0734 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0725 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.7701 -DE/DX = 0.0 ! ! A2 A(2,1,6) 127.1076 -DE/DX = 0.0 ! ! A3 A(3,1,6) 114.1223 -DE/DX = 0.0 ! ! A4 A(1,2,4) 121.1377 -DE/DX = 0.0 ! ! A5 A(1,2,5) 122.9067 -DE/DX = 0.0 ! ! A6 A(4,2,5) 115.9556 -DE/DX = 0.0 ! ! A7 A(1,6,7) 108.2876 -DE/DX = 0.0 ! ! A8 A(1,6,8) 108.2946 -DE/DX = 0.0 ! ! A9 A(1,6,9) 114.7877 -DE/DX = 0.0 ! ! A10 A(7,6,8) 106.6805 -DE/DX = 0.0 ! ! A11 A(7,6,9) 109.2449 -DE/DX = 0.0 ! ! A12 A(8,6,9) 109.2372 -DE/DX = 0.0 ! ! A13 A(6,9,10) 109.244 -DE/DX = 0.0 ! ! A14 A(6,9,11) 109.2384 -DE/DX = 0.0 ! ! A15 A(6,9,12) 114.7859 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.6821 -DE/DX = 0.0 ! ! A17 A(10,9,12) 108.2899 -DE/DX = 0.0 ! ! A18 A(11,9,12) 108.2924 -DE/DX = 0.0 ! ! A19 A(9,12,13) 127.1058 -DE/DX = 0.0 ! ! A20 A(9,12,14) 114.1237 -DE/DX = 0.0 ! ! A21 A(13,12,14) 118.7705 -DE/DX = 0.0 ! ! A22 A(12,13,15) 121.137 -DE/DX = 0.0 ! ! A23 A(12,13,16) 122.9071 -DE/DX = 0.0 ! ! A24 A(15,13,16) 115.9559 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 0.0056 -DE/DX = 0.0 ! ! D2 D(3,1,2,5) -180.0113 -DE/DX = 0.0 ! ! D3 D(6,1,2,4) -179.9804 -DE/DX = 0.0 ! ! D4 D(6,1,2,5) 0.0026 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) -122.3953 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) 122.2858 -DE/DX = 0.0 ! ! D7 D(2,1,6,9) -0.0523 -DE/DX = 0.0 ! ! D8 D(3,1,6,7) 57.6181 -DE/DX = 0.0 ! ! D9 D(3,1,6,8) -57.7008 -DE/DX = 0.0 ! ! D10 D(3,1,6,9) 179.9611 -DE/DX = 0.0 ! ! D11 D(1,6,9,10) 58.1556 -DE/DX = 0.0 ! ! D12 D(1,6,9,11) -58.1952 -DE/DX = 0.0 ! ! D13 D(1,6,9,12) 179.9807 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 179.9797 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) 63.6289 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) -58.1952 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -63.6716 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 179.9776 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) 58.1534 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) 0.0984 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) -179.907 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) 122.4407 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) -57.5647 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -122.2385 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 57.7561 -DE/DX = 0.0 ! ! D26 D(9,12,13,15) 179.989 -DE/DX = 0.0 ! ! D27 D(9,12,13,16) 0.0027 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) -0.0053 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) 180.0083 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.275602 1.961629 0.001207 2 6 0 2.159886 0.717128 0.414704 3 1 0 3.069224 2.208615 -0.683354 4 1 0 2.839321 -0.044017 0.081207 5 1 0 1.395130 0.398107 1.095627 6 6 0 1.399037 3.136012 0.382055 7 1 0 0.978755 3.556911 -0.527442 8 1 0 2.030202 3.905214 0.819085 9 6 0 0.261944 2.800787 1.356823 10 1 0 0.682219 2.379555 2.266175 11 1 0 -0.369455 2.031879 0.919648 12 6 0 -0.614309 3.975284 1.737998 13 6 0 -0.498800 5.219677 1.324103 14 1 0 -1.407390 3.728540 2.423270 15 1 0 -1.177885 5.980969 1.657986 16 1 0 0.265455 5.538468 0.642513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316493 0.000000 3 H 1.076784 2.063289 0.000000 4 H 2.084897 1.073403 2.389929 0.000000 5 H 2.101805 1.072511 3.040609 1.819398 0.000000 6 C 1.514130 2.535934 2.187393 3.503929 2.829368 7 H 2.122783 3.216687 2.492442 4.098639 3.575718 8 H 2.122892 3.216246 2.493058 4.098239 3.574855 9 C 2.568404 2.971768 3.520484 4.045118 2.669308 10 H 2.800644 2.893978 3.798254 3.911634 2.409266 11 H 2.800856 2.895014 3.798074 3.912617 2.411211 12 C 3.927192 4.479157 4.748945 5.552234 4.152912 13 C 4.479089 5.307407 5.082044 6.355653 5.185239 14 H 4.748978 5.082165 5.656975 6.144266 4.550664 15 H 5.552170 6.355666 6.144141 7.411116 6.172925 16 H 4.152800 5.185180 4.550491 6.172843 5.282498 6 7 8 9 10 6 C 0.000000 7 H 1.086727 0.000000 8 H 1.086755 1.743557 0.000000 9 C 1.534773 2.153136 2.153057 0.000000 10 H 2.153129 3.046046 2.497751 1.086733 0.000000 11 H 2.153063 2.497491 3.045956 1.086741 1.743568 12 C 2.568369 2.800912 2.800491 1.514119 2.122806 13 C 2.971683 2.894164 2.894600 2.535908 3.216923 14 H 3.520466 3.798664 3.797586 2.187399 2.492169 15 H 4.045035 3.911938 3.912076 3.503907 4.098788 16 H 2.669202 2.409183 2.411022 2.829337 3.576129 11 12 13 14 15 11 H 0.000000 12 C 2.122845 0.000000 13 C 3.215955 1.316497 0.000000 14 H 2.493360 1.076782 2.063297 0.000000 15 H 4.098050 2.084896 1.073406 2.389931 0.000000 16 H 3.574364 2.101812 1.072510 3.040616 1.819402 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 -1.865320 -0.613396 -0.000017 2 6 0 -2.611561 0.471167 -0.000002 3 1 0 -2.349136 -1.575365 -0.000086 4 1 0 -3.683083 0.407649 0.000034 5 1 0 -2.200036 1.461586 0.000243 6 6 0 -0.352723 -0.681486 0.000346 7 1 0 -0.036710 -1.248916 -0.870938 8 1 0 -0.036934 -1.247572 0.872618 9 6 0 0.352752 0.681538 -0.000500 10 1 0 0.036454 1.249099 0.870601 11 1 0 0.037284 1.247478 -0.872966 12 6 0 1.865337 0.613401 0.000326 13 6 0 2.611512 -0.471214 -0.000142 14 1 0 2.349205 1.575341 0.001318 15 1 0 3.683040 -0.407751 0.000361 16 1 0 2.199933 -1.461607 -0.001250 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3616426 1.6763288 1.4871385 ********************************************************************** 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 -- -11.17448 -11.17439 -11.16873 -11.16849 -11.15613 Alpha occ. eigenvalues -- -11.15610 -1.10122 -1.05053 -0.97104 -0.88852 Alpha occ. eigenvalues -- -0.76701 -0.72462 -0.66167 -0.62848 -0.62775 Alpha occ. eigenvalues -- -0.57908 -0.57493 -0.51286 -0.49860 -0.48697 Alpha occ. eigenvalues -- -0.45706 -0.36701 -0.35811 Alpha virt. eigenvalues -- 0.19332 0.19658 0.27679 0.28662 0.30996 Alpha virt. eigenvalues -- 0.32067 0.33540 0.34754 0.36334 0.38518 Alpha virt. eigenvalues -- 0.38788 0.40719 0.40768 0.52209 0.52839 Alpha virt. eigenvalues -- 0.58769 0.63456 0.89156 0.89315 0.92651 Alpha virt. eigenvalues -- 0.95010 0.98934 0.99537 1.06351 1.08498 Alpha virt. eigenvalues -- 1.08907 1.09258 1.11361 1.12394 1.12933 Alpha virt. eigenvalues -- 1.19936 1.26699 1.27502 1.32669 1.34246 Alpha virt. eigenvalues -- 1.35923 1.39652 1.39912 1.43165 1.46120 Alpha virt. eigenvalues -- 1.48548 1.51029 1.51819 1.63342 1.65235 Alpha virt. eigenvalues -- 1.73447 1.75682 2.00389 2.02911 2.21539 Alpha virt. eigenvalues -- 2.71087 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.232674 0.547287 0.404357 -0.051212 -0.051209 0.277208 2 C 0.547287 5.208940 -0.044726 0.397388 0.399105 -0.070117 3 H 0.404357 -0.044726 0.462467 -0.002737 0.002247 -0.042507 4 H -0.051212 0.397388 -0.002737 0.465043 -0.022283 0.002532 5 H -0.051209 0.399105 0.002247 -0.022283 0.465837 -0.002793 6 C 0.277208 -0.070117 -0.042507 0.002532 -0.002793 5.433061 7 H -0.048102 0.000967 -0.000717 -0.000051 0.000052 0.384252 8 H -0.048070 0.000958 -0.000711 -0.000051 0.000052 0.384241 9 C -0.068923 -0.005773 0.002376 0.000057 0.000772 0.253784 10 H -0.000259 0.000896 -0.000004 -0.000017 0.000417 -0.043987 11 H -0.000245 0.000900 -0.000004 -0.000017 0.000413 -0.043998 12 C 0.003223 0.000025 -0.000038 0.000000 0.000024 -0.068928 13 C 0.000026 -0.000006 0.000003 0.000000 -0.000001 -0.005777 14 H -0.000038 0.000003 0.000000 0.000000 0.000004 0.002377 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000057 16 H 0.000024 -0.000001 0.000004 0.000000 0.000000 0.000772 7 8 9 10 11 12 1 C -0.048102 -0.048070 -0.068923 -0.000259 -0.000245 0.003223 2 C 0.000967 0.000958 -0.005773 0.000896 0.000900 0.000025 3 H -0.000717 -0.000711 0.002376 -0.000004 -0.000004 -0.000038 4 H -0.000051 -0.000051 0.000057 -0.000017 -0.000017 0.000000 5 H 0.000052 0.000052 0.000772 0.000417 0.000413 0.000024 6 C 0.384252 0.384241 0.253784 -0.043987 -0.043998 -0.068928 7 H 0.508663 -0.029543 -0.043981 0.003388 -0.002967 -0.000256 8 H -0.029543 0.508597 -0.044004 -0.002964 0.003389 -0.000248 9 C -0.043981 -0.044004 5.433064 0.384261 0.384234 0.277203 10 H 0.003388 -0.002964 0.384261 0.508653 -0.029540 -0.048094 11 H -0.002967 0.003389 0.384234 -0.029540 0.508598 -0.048080 12 C -0.000256 -0.000248 0.277203 -0.048094 -0.048080 5.232690 13 C 0.000893 0.000902 -0.070122 0.000971 0.000955 0.547286 14 H -0.000004 -0.000004 -0.042505 -0.000720 -0.000708 0.404358 15 H -0.000017 -0.000017 0.002532 -0.000051 -0.000051 -0.051212 16 H 0.000417 0.000412 -0.002793 0.000052 0.000053 -0.051208 13 14 15 16 1 C 0.000026 -0.000038 0.000000 0.000024 2 C -0.000006 0.000003 0.000000 -0.000001 3 H 0.000003 0.000000 0.000000 0.000004 4 H 0.000000 0.000000 0.000000 0.000000 5 H -0.000001 0.000004 0.000000 0.000000 6 C -0.005777 0.002377 0.000057 0.000772 7 H 0.000893 -0.000004 -0.000017 0.000417 8 H 0.000902 -0.000004 -0.000017 0.000412 9 C -0.070122 -0.042505 0.002532 -0.002793 10 H 0.000971 -0.000720 -0.000051 0.000052 11 H 0.000955 -0.000708 -0.000051 0.000053 12 C 0.547286 0.404358 -0.051212 -0.051208 13 C 5.208947 -0.044724 0.397388 0.399106 14 H -0.044724 0.462460 -0.002737 0.002247 15 H 0.397388 -0.002737 0.465045 -0.022283 16 H 0.399106 0.002247 -0.022283 0.465834 Mulliken atomic charges: 1 1 C -0.196741 2 C -0.435848 3 H 0.219989 4 H 0.211348 5 H 0.207363 6 C -0.460177 7 H 0.227006 8 H 0.227060 9 C -0.460181 10 H 0.226999 11 H 0.227069 12 C -0.196744 13 C -0.435846 14 H 0.219992 15 H 0.211346 16 H 0.207364 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.023248 2 C -0.017137 6 C -0.006111 9 C -0.006113 12 C 0.023248 13 C -0.017135 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 817.1402 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0001 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.3123 YY= -35.9382 ZZ= -42.4109 XY= 0.3892 XZ= 0.0002 YZ= 0.0030 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5749 YY= 2.9489 ZZ= -3.5238 XY= 0.3892 XZ= 0.0002 YZ= 0.0030 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0004 YYY= 0.0000 ZZZ= -0.0011 XYY= 0.0002 XXY= 0.0002 XXZ= 0.0073 XZZ= 0.0001 YZZ= 0.0001 YYZ= 0.0005 XYZ= 0.0051 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -838.4377 YYYY= -164.3756 ZZZZ= -56.7001 XXXY= -0.1469 XXXZ= 0.0197 YYYX= 3.2411 YYYZ= 0.0159 ZZZX= -0.0012 ZZZY= -0.0037 XXYY= -168.3159 XXZZ= -184.6259 YYZZ= -37.7088 XXYZ= 0.0188 YYXZ= -0.0013 ZZXY= 0.1450 N-N= 2.171833662762D+02 E-N=-9.725127713861D+02 KE= 2.312754582165D+02 1|1|UNPC-CHWS-LAP68|FOpt|RHF|3-21G|C6H10|MAW210|03-Dec-2012|0||# opt h f/3-21g geom=connectivity||hexadiene_gauche4_321G||0,1|C,2.2756019096, 1.9616285349,0.001207281|C,2.1598858224,0.7171276323,0.4147043565|H,3. 0692239237,2.2086149409,-0.6833543455|H,2.8393212078,-0.0440173098,0.0 812074055|H,1.3951301541,0.3981073143,1.0956268204|C,1.3990367438,3.13 60122827,0.3820545911|H,0.9787554253,3.5569105311,-0.5274422055|H,2.03 02017324,3.9052140216,0.8190849183|C,0.261944063,2.8007869718,1.356822 6059|H,0.6822188928,2.3795554906,2.2661746374|H,-0.3694549829,2.031879 1419,0.9196482937|C,-0.6143092233,3.9752839742,1.73799752|C,-0.4988001 386,5.2196769834,1.3241032388|H,-1.4073904238,3.7285399868,2.423269868 2|H,-1.1778852097,5.9809691781,1.6579864863|H,0.2654545736,5.538467795 ,0.6425130679||Version=EM64W-G09RevC.01|State=1-A|HF=-231.6890706|RMSD =2.973e-009|RMSF=8.725e-006|Dipole=0.0000186,0.0000156,0.0000403|Quadr upole=-0.0210434,0.7376726,-0.7166292,0.2109382,-2.0878694,-1.0380652| PG=C01 [X(C6H10)]||@ IF AT FIRST YOU DON'T SUCCEED, TRY, TRY AGAIN. THEN GIVE UP; THERE'S NO USE BEING A DAMN FOOL ABOUT IT. -- W. C. FIELDS Job cpu time: 0 days 0 hours 0 minutes 26.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 03 22:47:09 2012.