Entering Link 1 = C:\G09W\l1.exe PID= 2960. 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 26-Nov-2012 ****************************************** %mem=250MB %chk=\\ic.ac.uk\homes\ahl10\Desktop\3rd year mod3\Cope rearrangement\app\react_a nti_ahl10_OPT.chk -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -0.34548 -0.74541 0.81957 C 0.5383 -0.96272 -0.42273 C 1.72434 0.01893 -0.38703 C 2.88223 -0.33909 0.21933 C -2.68941 -1.36904 0.1775 C -1.53152 -1.72706 0.78387 H 0.23298 -0.91692 1.70323 H 0.90675 -1.96727 -0.42703 H 1.63419 0.98366 -0.84099 H 3.7063 0.34296 0.24413 H -3.51348 -2.05109 0.1527 H -1.44138 -2.69178 1.23782 H -0.04017 -0.79121 -1.3064 H -0.71394 0.25914 0.82386 H -2.77956 -0.40431 -0.27645 H 2.97238 -1.30382 0.67328 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,6) 1.54 estimate D2E/DX2 ! ! R3 R(1,7) 1.07 estimate D2E/DX2 ! ! R4 R(1,14) 1.07 estimate D2E/DX2 ! ! R5 R(2,3) 1.54 estimate D2E/DX2 ! ! R6 R(2,8) 1.07 estimate D2E/DX2 ! ! R7 R(2,13) 1.07 estimate D2E/DX2 ! ! R8 R(3,4) 1.3552 estimate D2E/DX2 ! ! R9 R(3,9) 1.07 estimate D2E/DX2 ! ! R10 R(4,10) 1.07 estimate D2E/DX2 ! ! R11 R(4,16) 1.07 estimate D2E/DX2 ! ! R12 R(5,6) 1.3552 estimate D2E/DX2 ! ! R13 R(5,11) 1.07 estimate D2E/DX2 ! ! R14 R(5,15) 1.07 estimate D2E/DX2 ! ! R15 R(6,12) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,6) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,7) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,14) 109.4712 estimate D2E/DX2 ! ! A4 A(6,1,7) 109.4712 estimate D2E/DX2 ! ! A5 A(6,1,14) 109.4712 estimate D2E/DX2 ! ! A6 A(7,1,14) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,8) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,13) 109.4712 estimate D2E/DX2 ! ! A10 A(3,2,8) 109.4712 estimate D2E/DX2 ! ! A11 A(3,2,13) 109.4712 estimate D2E/DX2 ! ! A12 A(8,2,13) 109.4712 estimate D2E/DX2 ! ! A13 A(2,3,4) 120.0 estimate D2E/DX2 ! ! A14 A(2,3,9) 120.0 estimate D2E/DX2 ! ! A15 A(4,3,9) 120.0 estimate D2E/DX2 ! ! A16 A(3,4,10) 120.0 estimate D2E/DX2 ! ! A17 A(3,4,16) 120.0 estimate D2E/DX2 ! ! A18 A(10,4,16) 120.0 estimate D2E/DX2 ! ! A19 A(6,5,11) 120.0 estimate D2E/DX2 ! ! A20 A(6,5,15) 120.0 estimate D2E/DX2 ! ! A21 A(11,5,15) 120.0 estimate D2E/DX2 ! ! A22 A(1,6,5) 120.0 estimate D2E/DX2 ! ! A23 A(1,6,12) 120.0 estimate D2E/DX2 ! ! A24 A(5,6,12) 120.0 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -60.0 estimate D2E/DX2 ! ! D3 D(6,1,2,13) 60.0 estimate D2E/DX2 ! ! D4 D(7,1,2,3) -60.0 estimate D2E/DX2 ! ! D5 D(7,1,2,8) 60.0 estimate D2E/DX2 ! ! D6 D(7,1,2,13) 180.0 estimate D2E/DX2 ! ! D7 D(14,1,2,3) 60.0 estimate D2E/DX2 ! ! D8 D(14,1,2,8) 180.0 estimate D2E/DX2 ! ! D9 D(14,1,2,13) -60.0 estimate D2E/DX2 ! ! D10 D(2,1,6,5) -90.0 estimate D2E/DX2 ! ! D11 D(2,1,6,12) 90.0 estimate D2E/DX2 ! ! D12 D(7,1,6,5) 150.0 estimate D2E/DX2 ! ! D13 D(7,1,6,12) -30.0 estimate D2E/DX2 ! ! D14 D(14,1,6,5) 30.0 estimate D2E/DX2 ! ! D15 D(14,1,6,12) -150.0 estimate D2E/DX2 ! ! D16 D(1,2,3,4) 90.0 estimate D2E/DX2 ! ! D17 D(1,2,3,9) -90.0 estimate D2E/DX2 ! ! D18 D(8,2,3,4) -30.0 estimate D2E/DX2 ! ! D19 D(8,2,3,9) 150.0 estimate D2E/DX2 ! ! D20 D(13,2,3,4) -150.0 estimate D2E/DX2 ! ! D21 D(13,2,3,9) 30.0 estimate D2E/DX2 ! ! D22 D(2,3,4,10) -180.0 estimate D2E/DX2 ! ! D23 D(2,3,4,16) -0.0001 estimate D2E/DX2 ! ! D24 D(9,3,4,10) 0.0 estimate D2E/DX2 ! ! D25 D(9,3,4,16) 179.9999 estimate D2E/DX2 ! ! D26 D(11,5,6,1) -179.9998 estimate D2E/DX2 ! ! D27 D(11,5,6,12) 0.0002 estimate D2E/DX2 ! ! D28 D(15,5,6,1) 0.0 estimate D2E/DX2 ! ! D29 D(15,5,6,12) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.345482 -0.745410 0.819567 2 6 0 0.538298 -0.962718 -0.422733 3 6 0 1.724340 0.018928 -0.387035 4 6 0 2.882231 -0.339092 0.219330 5 6 0 -2.689415 -1.369036 0.177505 6 6 0 -1.531524 -1.727056 0.783870 7 1 0 0.232984 -0.916921 1.703231 8 1 0 0.906751 -1.967270 -0.427029 9 1 0 1.634195 0.983656 -0.840988 10 1 0 3.706299 0.342961 0.244134 11 1 0 -3.513484 -2.051088 0.152704 12 1 0 -1.441379 -2.691784 1.237823 13 1 0 -0.040168 -0.791207 -1.306396 14 1 0 -0.713935 0.259142 0.823864 15 1 0 -2.779561 -0.404308 -0.276448 16 1 0 2.972376 -1.303820 0.673284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 C 2.514809 1.540000 0.000000 4 C 3.308098 2.509019 1.355200 0.000000 5 C 2.509019 3.308098 4.661157 5.666196 0.000000 6 C 1.540000 2.514809 3.875582 4.661157 1.355200 7 H 1.070000 2.148263 2.732978 3.091012 3.327561 8 H 2.148263 1.070000 2.148263 2.640315 3.695370 9 H 3.109057 2.272510 1.070000 2.105120 5.026538 10 H 4.234691 3.490808 2.105120 1.070000 6.621218 11 H 3.490808 4.234692 5.657834 6.621219 1.070000 12 H 2.272510 3.109057 4.473243 5.026538 2.105120 13 H 2.148263 1.070000 2.148263 3.327561 3.091012 14 H 1.070000 2.148263 2.732978 3.695370 2.640315 15 H 2.691159 3.367701 4.525095 5.683831 1.070000 16 H 3.367700 2.691159 2.105120 1.070000 5.683831 6 7 8 9 10 6 C 0.000000 7 H 2.148263 0.000000 8 H 2.732978 2.468846 0.000000 9 H 4.473243 3.471114 3.067328 0.000000 10 H 5.657834 3.972428 3.691219 2.425200 0.000000 11 H 2.105120 4.210284 4.458878 6.057697 7.606911 12 H 1.070000 2.483995 2.968226 5.223932 6.057696 13 H 2.732978 3.024610 1.747303 2.483995 4.210284 14 H 2.148263 1.747303 3.024610 2.968226 4.458877 15 H 2.105120 3.641061 4.006797 4.661157 6.549488 16 H 4.525094 2.952075 2.432624 3.052261 1.853294 11 12 13 14 15 11 H 0.000000 12 H 2.425200 0.000000 13 H 3.972430 3.471114 0.000000 14 H 3.691218 3.067328 2.468846 0.000000 15 H 1.853294 3.052261 2.952077 2.432624 0.000000 16 H 6.549488 4.661157 3.641061 4.006796 5.898804 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.455164 0.316238 -0.534527 2 6 0 0.455164 -0.316238 0.534527 3 6 0 1.846592 -0.583422 -0.068914 4 6 0 2.809078 0.368136 -0.000167 5 6 0 -2.809078 -0.368136 0.000168 6 6 0 -1.846592 0.583422 0.068914 7 1 0 -0.027299 1.238989 -0.866733 8 1 0 0.548759 0.352706 1.364378 9 1 0 2.053432 -1.520367 -0.542467 10 1 0 3.775849 0.182495 -0.419442 11 1 0 -3.775850 -0.182494 0.419439 12 1 0 -2.053432 1.520366 0.542467 13 1 0 0.027299 -1.238989 0.866734 14 1 0 -0.548759 -0.352707 -1.364378 15 1 0 -2.602239 -1.305080 -0.473386 16 1 0 2.602238 1.305081 0.473385 --------------------------------------------------------------------- Rotational constants (GHZ): 12.9781218 1.4814250 1.4308005 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 213.8816342559 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. DSYEVD returned Info= 112 IAlg= 4 N= 74 NDim= 74 NE2= 390498 trying DSYEV. SCF Done: E(RHF) = -231.682792769 A.U. after 11 cycles Convg = 0.5848D-08 -V/T = 2.0024 ********************************************************************** 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 -- -11.17707 -11.17680 -11.16486 -11.16464 -11.16028 Alpha occ. eigenvalues -- -11.16027 -1.09430 -1.04077 -0.96654 -0.86334 Alpha occ. eigenvalues -- -0.75795 -0.75725 -0.66595 -0.62825 -0.61003 Alpha occ. eigenvalues -- -0.56484 -0.54674 -0.52998 -0.51348 -0.48625 Alpha occ. eigenvalues -- -0.45901 -0.36317 -0.34195 Alpha virt. eigenvalues -- 0.17009 0.18826 0.27441 0.29485 0.31030 Alpha virt. eigenvalues -- 0.31812 0.34611 0.34875 0.37056 0.37865 Alpha virt. eigenvalues -- 0.38376 0.39446 0.44134 0.50076 0.51900 Alpha virt. eigenvalues -- 0.55772 0.57806 0.85271 0.91033 0.93309 Alpha virt. eigenvalues -- 0.94372 0.98482 0.99411 1.01540 1.03419 Alpha virt. eigenvalues -- 1.08391 1.08581 1.09899 1.10491 1.12680 Alpha virt. eigenvalues -- 1.18400 1.23633 1.26748 1.31466 1.32725 Alpha virt. eigenvalues -- 1.35396 1.37294 1.39440 1.39515 1.40717 Alpha virt. eigenvalues -- 1.44405 1.46502 1.62618 1.64572 1.73278 Alpha virt. eigenvalues -- 1.78491 1.82295 1.98904 2.16305 2.25961 Alpha virt. eigenvalues -- 2.52071 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.464798 0.228475 -0.089980 0.000046 -0.089784 0.272702 2 C 0.228475 5.464798 0.272702 -0.089784 0.000046 -0.089980 3 C -0.089980 0.272702 5.308908 0.525242 -0.000057 0.005603 4 C 0.000046 -0.089784 0.525242 5.224010 -0.000001 -0.000057 5 C -0.089784 0.000046 -0.000057 -0.000001 5.224010 0.525242 6 C 0.272702 -0.089980 0.005603 -0.000057 0.525242 5.308908 7 H 0.385362 -0.045927 -0.000584 0.002371 0.002573 -0.041896 8 H -0.045782 0.393246 -0.044343 -0.000156 0.000362 0.000097 9 H 0.001006 -0.030732 0.399712 -0.039499 0.000002 -0.000038 10 H -0.000052 0.002482 -0.050236 0.394136 0.000000 0.000001 11 H 0.002482 -0.000052 0.000001 0.000000 0.394136 -0.050236 12 H -0.030732 0.001006 -0.000038 0.000002 -0.039499 0.399712 13 H -0.045927 0.385362 -0.041896 0.002573 0.002371 -0.000584 14 H 0.393246 -0.045782 0.000097 0.000362 -0.000156 -0.044343 15 H -0.001955 0.000287 -0.000009 0.000000 0.400323 -0.054357 16 H 0.000287 -0.001955 -0.054357 0.400323 0.000000 -0.000009 7 8 9 10 11 12 1 C 0.385362 -0.045782 0.001006 -0.000052 0.002482 -0.030732 2 C -0.045927 0.393246 -0.030732 0.002482 -0.000052 0.001006 3 C -0.000584 -0.044343 0.399712 -0.050236 0.000001 -0.000038 4 C 0.002371 -0.000156 -0.039499 0.394136 0.000000 0.000002 5 C 0.002573 0.000362 0.000002 0.000000 0.394136 -0.039499 6 C -0.041896 0.000097 -0.000038 0.000001 -0.050236 0.399712 7 H 0.490856 -0.000956 0.000094 -0.000016 -0.000052 -0.001198 8 H -0.000956 0.484753 0.001585 0.000046 -0.000002 0.000419 9 H 0.000094 0.001585 0.444470 -0.001311 0.000000 0.000000 10 H -0.000016 0.000046 -0.001311 0.463025 0.000000 0.000000 11 H -0.000052 -0.000002 0.000000 0.000000 0.463025 -0.001311 12 H -0.001198 0.000419 0.000000 0.000000 -0.001311 0.444470 13 H 0.003177 -0.021018 -0.001198 -0.000052 -0.000016 0.000094 14 H -0.021018 0.002953 0.000419 -0.000002 0.000046 0.001585 15 H 0.000056 0.000008 0.000000 0.000000 -0.018968 0.001980 16 H 0.000379 0.001547 0.001980 -0.018968 0.000000 0.000000 13 14 15 16 1 C -0.045927 0.393246 -0.001955 0.000287 2 C 0.385362 -0.045782 0.000287 -0.001955 3 C -0.041896 0.000097 -0.000009 -0.054357 4 C 0.002573 0.000362 0.000000 0.400323 5 C 0.002371 -0.000156 0.400323 0.000000 6 C -0.000584 -0.044343 -0.054357 -0.000009 7 H 0.003177 -0.021018 0.000056 0.000379 8 H -0.021018 0.002953 0.000008 0.001547 9 H -0.001198 0.000419 0.000000 0.001980 10 H -0.000052 -0.000002 0.000000 -0.018968 11 H -0.000016 0.000046 -0.018968 0.000000 12 H 0.000094 0.001585 0.001980 0.000000 13 H 0.490856 -0.000956 0.000379 0.000056 14 H -0.000956 0.484753 0.001547 0.000008 15 H 0.000379 0.001547 0.464663 0.000000 16 H 0.000056 0.000008 0.000000 0.464663 Mulliken atomic charges: 1 1 C -0.444192 2 C -0.444192 3 C -0.230766 4 C -0.419567 5 C -0.419567 6 C -0.230766 7 H 0.226779 8 H 0.227241 9 H 0.223511 10 H 0.210947 11 H 0.210947 12 H 0.223511 13 H 0.226779 14 H 0.227241 15 H 0.206047 16 H 0.206047 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.009828 2 C 0.009828 3 C -0.007255 4 C -0.002573 5 C -0.002573 6 C -0.007255 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 864.3496 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.4486 YY= -36.6509 ZZ= -41.2261 XY= 0.3837 XZ= -1.7437 YZ= 2.3734 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3400 YY= 2.4576 ZZ= -2.1176 XY= 0.3837 XZ= -1.7437 YZ= 2.3734 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0001 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -948.8603 YYYY= -114.0808 ZZZZ= -90.1148 XXXY= 7.9264 XXXZ= -37.6924 YYYX= -0.9678 YYYZ= 5.5100 ZZZX= -0.2324 ZZZY= 3.7699 XXYY= -180.0852 XXZZ= -196.0055 YYZZ= -33.8660 XXYZ= 13.8336 YYXZ= -1.2655 ZZXY= 0.3483 N-N= 2.138816342559D+02 E-N=-9.658678905011D+02 KE= 2.311264550282D+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 -0.016301354 -0.025681375 -0.006368034 2 6 0.016301378 0.025681362 0.006367981 3 6 0.036741669 -0.034121746 0.022129092 4 6 -0.043214153 0.021346496 -0.025789638 5 6 0.043214018 -0.021346339 0.025789995 6 6 -0.036741643 0.034121727 -0.022129166 7 1 0.006500858 0.001543617 0.007264649 8 1 0.002931840 -0.008606242 -0.002021491 9 1 -0.003797105 0.002194846 -0.001115951 10 1 0.004199828 -0.001961447 0.003779660 11 1 -0.004199767 0.001961374 -0.003779822 12 1 0.003797100 -0.002194845 0.001115968 13 1 -0.006500864 -0.001543623 -0.007264646 14 1 -0.002931842 0.008606240 0.002021492 15 1 -0.004982369 0.001604101 -0.001265190 16 1 0.004982407 -0.001604144 0.001265101 ------------------------------------------------------------------- Cartesian Forces: Max 0.043214153 RMS 0.017353458 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.043056468 RMS 0.008787303 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01215 0.01215 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-1.36722961D-02 EMin= 2.36824031D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04634177 RMS(Int)= 0.00113160 Iteration 2 RMS(Cart)= 0.00180983 RMS(Int)= 0.00015771 Iteration 3 RMS(Cart)= 0.00000093 RMS(Int)= 0.00015771 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 0.00863 0.00000 0.02886 0.02886 2.93904 R2 2.91018 -0.00985 0.00000 -0.03295 -0.03295 2.87723 R3 2.02201 0.00927 0.00000 0.02401 0.02401 2.04602 R4 2.02201 0.00910 0.00000 0.02357 0.02357 2.04558 R5 2.91018 -0.00985 0.00000 -0.03295 -0.03295 2.87723 R6 2.02201 0.00910 0.00000 0.02357 0.02357 2.04558 R7 2.02201 0.00927 0.00000 0.02401 0.02401 2.04602 R8 2.56096 -0.04306 0.00000 -0.07786 -0.07786 2.48309 R9 2.02201 0.00277 0.00000 0.00718 0.00718 2.02919 R10 2.02201 0.00207 0.00000 0.00537 0.00537 2.02737 R11 2.02201 0.00240 0.00000 0.00623 0.00623 2.02823 R12 2.56096 -0.04306 0.00000 -0.07786 -0.07786 2.48309 R13 2.02201 0.00207 0.00000 0.00537 0.00537 2.02737 R14 2.02201 0.00240 0.00000 0.00623 0.00623 2.02823 R15 2.02201 0.00277 0.00000 0.00718 0.00718 2.02919 A1 1.91063 0.00642 0.00000 0.03357 0.03342 1.94405 A2 1.91063 -0.00370 0.00000 -0.02206 -0.02229 1.88835 A3 1.91063 0.00010 0.00000 0.00712 0.00694 1.91758 A4 1.91063 0.00026 0.00000 0.01134 0.01150 1.92214 A5 1.91063 -0.00270 0.00000 -0.00845 -0.00872 1.90191 A6 1.91063 -0.00038 0.00000 -0.02152 -0.02158 1.88905 A7 1.91063 0.00642 0.00000 0.03357 0.03342 1.94405 A8 1.91063 0.00010 0.00000 0.00712 0.00694 1.91758 A9 1.91063 -0.00370 0.00000 -0.02206 -0.02229 1.88835 A10 1.91063 -0.00270 0.00000 -0.00845 -0.00872 1.90191 A11 1.91063 0.00026 0.00000 0.01134 0.01150 1.92214 A12 1.91063 -0.00038 0.00000 -0.02152 -0.02158 1.88905 A13 2.09440 0.01334 0.00000 0.05708 0.05692 2.15131 A14 2.09440 -0.01010 0.00000 -0.04828 -0.04844 2.04596 A15 2.09440 -0.00324 0.00000 -0.00880 -0.00896 2.08543 A16 2.09440 0.00426 0.00000 0.02455 0.02455 2.11894 A17 2.09440 0.00259 0.00000 0.01492 0.01492 2.10931 A18 2.09440 -0.00685 0.00000 -0.03947 -0.03947 2.05493 A19 2.09440 0.00426 0.00000 0.02455 0.02455 2.11894 A20 2.09440 0.00259 0.00000 0.01492 0.01492 2.10931 A21 2.09440 -0.00685 0.00000 -0.03947 -0.03947 2.05493 A22 2.09440 0.01334 0.00000 0.05708 0.05692 2.15131 A23 2.09440 -0.01010 0.00000 -0.04828 -0.04844 2.04596 A24 2.09440 -0.00324 0.00000 -0.00880 -0.00896 2.08543 D1 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D2 -1.04720 0.00068 0.00000 0.01457 0.01479 -1.03240 D3 1.04720 -0.00199 0.00000 -0.02093 -0.02064 1.02655 D4 -1.04720 0.00199 0.00000 0.02093 0.02064 -1.02655 D5 1.04720 0.00267 0.00000 0.03550 0.03544 1.08263 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 1.04720 -0.00068 0.00000 -0.01457 -0.01479 1.03240 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 -1.04720 -0.00267 0.00000 -0.03550 -0.03544 -1.08263 D10 -1.57080 -0.00111 0.00000 -0.02859 -0.02858 -1.59938 D11 1.57080 -0.00199 0.00000 -0.06254 -0.06224 1.50856 D12 2.61799 -0.00068 0.00000 -0.02908 -0.02938 2.58861 D13 -0.52360 -0.00155 0.00000 -0.06303 -0.06304 -0.58663 D14 0.52360 0.00129 0.00000 -0.00449 -0.00464 0.51896 D15 -2.61799 0.00041 0.00000 -0.03844 -0.03829 -2.65628 D16 1.57080 0.00111 0.00000 0.02859 0.02859 1.59938 D17 -1.57080 0.00199 0.00000 0.06254 0.06224 -1.50856 D18 -0.52360 -0.00129 0.00000 0.00449 0.00464 -0.51896 D19 2.61799 -0.00041 0.00000 0.03844 0.03829 2.65628 D20 -2.61799 0.00068 0.00000 0.02908 0.02938 -2.58861 D21 0.52360 0.00155 0.00000 0.06303 0.06303 0.58663 D22 -3.14159 0.00142 0.00000 0.04112 0.04133 -3.10026 D23 0.00000 0.00148 0.00000 0.04260 0.04281 0.04281 D24 0.00000 0.00054 0.00000 0.00717 0.00696 0.00696 D25 3.14159 0.00060 0.00000 0.00865 0.00844 -3.13316 D26 -3.14159 -0.00142 0.00000 -0.04112 -0.04134 3.10026 D27 0.00000 -0.00054 0.00000 -0.00718 -0.00696 -0.00696 D28 0.00000 -0.00148 0.00000 -0.04260 -0.04281 -0.04281 D29 3.14159 -0.00060 0.00000 -0.00865 -0.00843 3.13316 Item Value Threshold Converged? Maximum Force 0.043056 0.000450 NO RMS Force 0.008787 0.000300 NO Maximum Displacement 0.164021 0.001800 NO RMS Displacement 0.045769 0.001200 NO Predicted change in Energy=-7.325639D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.374287 -0.743302 0.807430 2 6 0 0.567103 -0.964826 -0.410594 3 6 0 1.761468 -0.021496 -0.367975 4 6 0 2.905173 -0.332020 0.199562 5 6 0 -2.712357 -1.376108 0.197273 6 6 0 -1.568652 -1.686631 0.764811 7 1 0 0.198289 -0.907675 1.711525 8 1 0 0.925471 -1.986232 -0.417622 9 1 0 1.633936 0.952457 -0.801794 10 1 0 3.715343 0.369780 0.245267 11 1 0 -3.522527 -2.077908 0.151568 12 1 0 -1.441120 -2.660585 1.198629 13 1 0 -0.005473 -0.800453 -1.314690 14 1 0 -0.732655 0.278104 0.814457 15 1 0 -2.866357 -0.406427 -0.236275 16 1 0 3.059173 -1.301701 0.633110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.555272 0.000000 3 C 2.542445 1.522562 0.000000 4 C 3.360582 2.497861 1.313996 0.000000 5 C 2.497861 3.360582 4.708459 5.713736 0.000000 6 C 1.522562 2.542445 3.891732 4.708459 1.313996 7 H 1.082705 2.154688 2.748302 3.153511 3.314250 8 H 2.176005 1.082473 2.135777 2.652651 3.739538 9 H 3.081908 2.228709 1.073801 2.066069 5.030966 10 H 4.275517 3.481773 2.084896 1.072841 6.660762 11 H 3.481773 4.275517 5.693799 6.660762 1.072841 12 H 2.228709 3.081908 4.435720 5.030966 2.066069 13 H 2.154688 1.082705 2.150610 3.314250 3.153511 14 H 1.082473 2.176005 2.776429 3.739538 2.652651 15 H 2.722722 3.482935 4.645673 5.788441 1.073294 16 H 3.482936 2.722722 2.079696 1.073294 5.788441 6 7 8 9 10 6 C 0.000000 7 H 2.150610 0.000000 8 H 2.776429 2.495064 0.000000 9 H 4.435720 3.440632 3.047196 0.000000 10 H 5.693800 4.018890 3.711280 2.401687 0.000000 11 H 2.084896 4.200879 4.485205 6.056494 7.641120 12 H 1.073801 2.454266 2.944108 5.148955 6.056494 13 H 2.748302 3.034962 1.754269 2.454266 4.200878 14 H 2.135777 1.754269 3.065064 2.944108 4.485205 15 H 2.079696 3.665682 4.111767 4.734872 6.644783 16 H 4.645673 3.082676 2.474935 3.028445 1.837071 11 12 13 14 15 11 H 0.000000 12 H 2.401687 0.000000 13 H 4.018889 3.440631 0.000000 14 H 3.711280 3.047196 2.495064 0.000000 15 H 1.837071 3.028445 3.082676 2.474935 0.000000 16 H 6.644784 4.734872 3.665682 4.111767 6.055514 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.483477 0.298523 -0.530897 2 6 0 0.483477 -0.298523 0.530897 3 6 0 1.867189 -0.544994 -0.054584 4 6 0 2.836398 0.341197 -0.011165 5 6 0 -2.836398 -0.341197 0.011165 6 6 0 -1.867189 0.544994 0.054584 7 1 0 -0.059595 1.228056 -0.889424 8 1 0 0.572125 0.379310 1.370201 9 1 0 2.030927 -1.483489 -0.550029 10 1 0 3.788994 0.150617 -0.466386 11 1 0 -3.788994 -0.150618 0.466387 12 1 0 -2.030927 1.483489 0.550029 13 1 0 0.059595 -1.228056 0.889424 14 1 0 -0.572125 -0.379310 -1.370201 15 1 0 -2.699253 -1.283070 -0.484847 16 1 0 2.699253 1.283070 0.484848 --------------------------------------------------------------------- Rotational constants (GHZ): 13.6933535 1.4502582 1.4100082 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 214.1884140845 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) = -231.690191656 A.U. after 11 cycles Convg = 0.3115D-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 -0.003736445 -0.006153686 0.000550644 2 6 0.003736426 0.006153686 -0.000550606 3 6 -0.005871695 -0.003528259 0.000874788 4 6 0.000520242 0.000860128 -0.000923665 5 6 -0.000520198 -0.000860169 0.000923548 6 6 0.005871705 0.003528241 -0.000874827 7 1 -0.000099238 0.001229172 0.001032099 8 1 -0.001816560 -0.001801997 0.000637097 9 1 -0.002404327 0.001318388 -0.000157845 10 1 0.001599748 -0.001602588 0.000827764 11 1 -0.001599765 0.001602604 -0.000827717 12 1 0.002404318 -0.001318378 0.000157873 13 1 0.000099248 -0.001229164 -0.001032102 14 1 0.001816563 0.001802000 -0.000637097 15 1 -0.002874395 0.000316443 -0.001268894 16 1 0.002874374 -0.000316422 0.001268941 ------------------------------------------------------------------- Cartesian Forces: Max 0.006153686 RMS 0.002367787 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005104001 RMS 0.001802286 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -7.40D-03 DEPred=-7.33D-03 R= 1.01D+00 SS= 1.41D+00 RLast= 2.67D-01 DXNew= 5.0454D-01 8.0250D-01 Trust test= 1.01D+00 RLast= 2.67D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00234 0.00237 0.00237 0.01242 0.01260 Eigenvalues --- 0.02680 0.02681 0.02681 0.02722 0.04106 Eigenvalues --- 0.04108 0.05333 0.05364 0.08933 0.08970 Eigenvalues --- 0.12613 0.12815 0.14437 0.15994 0.15996 Eigenvalues --- 0.16000 0.16000 0.16028 0.20810 0.21975 Eigenvalues --- 0.22001 0.22482 0.27640 0.28519 0.28753 Eigenvalues --- 0.36760 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37357 Eigenvalues --- 0.53930 0.62943 RFO step: Lambda=-2.10042398D-03 EMin= 2.34382104D-03 Quartic linear search produced a step of 0.05845. Iteration 1 RMS(Cart)= 0.08375077 RMS(Int)= 0.00261964 Iteration 2 RMS(Cart)= 0.00337790 RMS(Int)= 0.00002790 Iteration 3 RMS(Cart)= 0.00000433 RMS(Int)= 0.00002768 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002768 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93904 -0.00148 0.00169 -0.00451 -0.00282 2.93622 R2 2.87723 -0.00455 -0.00193 -0.01760 -0.01953 2.85770 R3 2.04602 0.00062 0.00140 0.00252 0.00392 2.04994 R4 2.04558 0.00109 0.00138 0.00383 0.00520 2.05078 R5 2.87723 -0.00455 -0.00193 -0.01760 -0.01953 2.85770 R6 2.04558 0.00109 0.00138 0.00383 0.00520 2.05078 R7 2.04602 0.00062 0.00140 0.00252 0.00392 2.04994 R8 2.48309 0.00510 -0.00455 0.00725 0.00270 2.48580 R9 2.02919 0.00155 0.00042 0.00455 0.00497 2.03416 R10 2.02737 0.00019 0.00031 0.00072 0.00103 2.02841 R11 2.02823 0.00121 0.00036 0.00359 0.00395 2.03218 R12 2.48309 0.00510 -0.00455 0.00725 0.00270 2.48580 R13 2.02737 0.00019 0.00031 0.00072 0.00103 2.02841 R14 2.02823 0.00121 0.00036 0.00359 0.00395 2.03218 R15 2.02919 0.00155 0.00042 0.00455 0.00497 2.03416 A1 1.94405 -0.00169 0.00195 -0.00553 -0.00357 1.94048 A2 1.88835 0.00079 -0.00130 0.00101 -0.00032 1.88803 A3 1.91758 -0.00090 0.00041 -0.00983 -0.00945 1.90813 A4 1.92214 0.00038 0.00067 0.00334 0.00401 1.92615 A5 1.90191 0.00214 -0.00051 0.01946 0.01894 1.92084 A6 1.88905 -0.00072 -0.00126 -0.00886 -0.01021 1.87885 A7 1.94405 -0.00169 0.00195 -0.00553 -0.00357 1.94048 A8 1.91758 -0.00090 0.00041 -0.00983 -0.00945 1.90813 A9 1.88835 0.00079 -0.00130 0.00101 -0.00032 1.88803 A10 1.90191 0.00214 -0.00051 0.01946 0.01894 1.92084 A11 1.92214 0.00038 0.00067 0.00334 0.00401 1.92615 A12 1.88905 -0.00072 -0.00126 -0.00886 -0.01021 1.87885 A13 2.15131 0.00308 0.00333 0.01628 0.01958 2.17090 A14 2.04596 -0.00356 -0.00283 -0.02162 -0.02448 2.02148 A15 2.08543 0.00049 -0.00052 0.00570 0.00515 2.09058 A16 2.11894 0.00124 0.00143 0.00866 0.01008 2.12902 A17 2.10931 0.00234 0.00087 0.01551 0.01636 2.12568 A18 2.05493 -0.00358 -0.00231 -0.02418 -0.02650 2.02843 A19 2.11894 0.00124 0.00143 0.00866 0.01008 2.12902 A20 2.10931 0.00234 0.00087 0.01551 0.01636 2.12568 A21 2.05493 -0.00358 -0.00231 -0.02418 -0.02650 2.02843 A22 2.15131 0.00308 0.00333 0.01628 0.01958 2.17090 A23 2.04596 -0.00356 -0.00283 -0.02162 -0.02448 2.02148 A24 2.08543 0.00049 -0.00052 0.00570 0.00515 2.09058 D1 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.03240 0.00098 0.00086 0.01425 0.01511 -1.01730 D3 1.02655 0.00006 -0.00121 -0.00137 -0.00255 1.02401 D4 -1.02655 -0.00006 0.00121 0.00137 0.00255 -1.02401 D5 1.08263 0.00092 0.00207 0.01562 0.01766 1.10029 D6 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D7 1.03240 -0.00098 -0.00086 -0.01425 -0.01511 1.01730 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 -1.08263 -0.00092 -0.00207 -0.01562 -0.01766 -1.10029 D10 -1.59938 -0.00044 -0.00167 -0.14793 -0.14957 -1.74895 D11 1.50856 -0.00026 -0.00364 -0.13508 -0.13874 1.36982 D12 2.58861 -0.00058 -0.00172 -0.14782 -0.14950 2.43911 D13 -0.58663 -0.00041 -0.00368 -0.13497 -0.13867 -0.72530 D14 0.51896 -0.00122 -0.00027 -0.15078 -0.15104 0.36792 D15 -2.65628 -0.00104 -0.00224 -0.13792 -0.14021 -2.79649 D16 1.59938 0.00044 0.00167 0.14793 0.14957 1.74895 D17 -1.50856 0.00026 0.00364 0.13508 0.13874 -1.36982 D18 -0.51896 0.00122 0.00027 0.15078 0.15104 -0.36792 D19 2.65628 0.00104 0.00224 0.13793 0.14021 2.79649 D20 -2.58861 0.00058 0.00172 0.14782 0.14950 -2.43911 D21 0.58663 0.00041 0.00368 0.13497 0.13867 0.72530 D22 -3.10026 -0.00037 0.00242 -0.01812 -0.01574 -3.11600 D23 0.04281 -0.00007 0.00250 -0.00742 -0.00496 0.03785 D24 0.00696 -0.00026 0.00041 -0.00549 -0.00504 0.00192 D25 -3.13316 0.00003 0.00049 0.00521 0.00575 -3.12741 D26 3.10026 0.00037 -0.00242 0.01812 0.01575 3.11600 D27 -0.00696 0.00026 -0.00041 0.00549 0.00504 -0.00192 D28 -0.04281 0.00007 -0.00250 0.00742 0.00496 -0.03785 D29 3.13316 -0.00003 -0.00049 -0.00522 -0.00575 3.12741 Item Value Threshold Converged? Maximum Force 0.005104 0.000450 NO RMS Force 0.001802 0.000300 NO Maximum Displacement 0.214669 0.001800 NO RMS Displacement 0.083794 0.001200 NO Predicted change in Energy=-1.396273D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.405288 -0.720809 0.776432 2 6 0 0.598104 -0.987319 -0.379597 3 6 0 1.769840 -0.033411 -0.316877 4 6 0 2.950510 -0.338479 0.176375 5 6 0 -2.757695 -1.369649 0.220461 6 6 0 -1.577024 -1.674717 0.713712 7 1 0 0.123805 -0.834217 1.716617 8 1 0 0.949259 -2.012501 -0.321226 9 1 0 1.586625 0.959489 -0.690091 10 1 0 3.749394 0.376914 0.222829 11 1 0 -3.556578 -2.085042 0.174007 12 1 0 -1.393809 -2.667617 1.086926 13 1 0 0.069011 -0.873911 -1.319782 14 1 0 -0.756443 0.304374 0.718061 15 1 0 -2.979954 -0.384550 -0.149182 16 1 0 3.172770 -1.323578 0.546018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553779 0.000000 3 C 2.529629 1.512230 0.000000 4 C 3.430398 2.502782 1.315426 0.000000 5 C 2.502782 3.430398 4.751087 5.800764 0.000000 6 C 1.512230 2.529629 3.867492 4.751087 1.315426 7 H 1.084780 2.154649 2.736022 3.257048 3.290625 8 H 2.169820 1.085226 2.142468 2.656119 3.801077 9 H 2.990286 2.205367 1.076433 2.072599 5.012694 10 H 4.332765 3.486356 2.092435 1.073387 6.737410 11 H 3.486356 4.332766 5.728952 6.737410 1.073387 12 H 2.205367 2.990286 4.349526 5.012694 2.072599 13 H 2.154649 1.084780 2.145945 3.290625 3.257049 14 H 1.085226 2.169820 2.750872 3.801077 2.656119 15 H 2.756581 3.635784 4.765707 5.939573 1.075386 16 H 3.635783 2.756581 2.092207 1.075386 5.939572 6 7 8 9 10 6 C 0.000000 7 H 2.145945 0.000000 8 H 2.750872 2.494500 0.000000 9 H 4.349526 3.339082 3.061867 0.000000 10 H 5.728951 4.104039 3.721029 2.418757 0.000000 11 H 2.092435 4.182037 4.533551 6.038905 7.709789 12 H 1.076433 2.461914 2.811056 5.019630 6.038905 13 H 2.736022 3.037153 1.751668 2.461914 4.182037 14 H 2.142468 1.751668 3.058994 2.811056 4.533550 15 H 2.092207 3.649210 4.256588 4.790895 6.782503 16 H 4.765707 3.302417 2.484096 3.042403 1.824450 11 12 13 14 15 11 H 0.000000 12 H 2.418757 0.000000 13 H 4.104040 3.339082 0.000000 14 H 3.721029 3.061867 2.494500 0.000000 15 H 1.824450 3.042403 3.302418 2.484095 0.000000 16 H 6.782503 4.790894 3.649210 4.256587 6.262675 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.505149 0.149225 -0.571064 2 6 0 0.505149 -0.149226 0.571064 3 6 0 1.861907 -0.521911 0.016852 4 6 0 2.883889 0.302463 -0.062566 5 6 0 -2.883889 -0.302463 0.062565 6 6 0 -1.861907 0.521911 -0.016852 7 1 0 -0.107060 0.960136 -1.171645 8 1 0 0.591381 0.722779 1.211289 9 1 0 1.958805 -1.530252 -0.347245 10 1 0 3.824294 0.003186 -0.484740 11 1 0 -3.824295 -0.003186 0.484739 12 1 0 -1.958806 1.530252 0.347244 13 1 0 0.107060 -0.960136 1.171645 14 1 0 -0.591380 -0.722779 -1.211289 15 1 0 -2.826922 -1.312310 -0.302699 16 1 0 2.826922 1.312311 0.302698 --------------------------------------------------------------------- Rotational constants (GHZ): 14.4802817 1.4146248 1.3897488 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 213.8222185568 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) = -231.691742973 A.U. after 12 cycles Convg = 0.5816D-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 -0.000917316 0.000444065 0.000183107 2 6 0.000917329 -0.000444068 -0.000183143 3 6 -0.001693295 -0.000757867 -0.001076928 4 6 0.001541404 -0.000739841 -0.000437747 5 6 -0.001541433 0.000739873 0.000437847 6 6 0.001693278 0.000757885 0.001076992 7 1 -0.000657427 0.000106944 0.000034213 8 1 -0.000171162 0.000402550 0.000448125 9 1 -0.000310737 0.000363209 0.001051398 10 1 -0.000112019 0.000131252 0.000133841 11 1 0.000112034 -0.000131267 -0.000133884 12 1 0.000310748 -0.000363220 -0.001051436 13 1 0.000657420 -0.000106951 -0.000034212 14 1 0.000171160 -0.000402551 -0.000448126 15 1 0.000193538 -0.000355364 -0.000100767 16 1 -0.000193522 0.000355348 0.000100721 ------------------------------------------------------------------- Cartesian Forces: Max 0.001693295 RMS 0.000682556 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001091799 RMS 0.000381391 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -1.55D-03 DEPred=-1.40D-03 R= 1.11D+00 SS= 1.41D+00 RLast= 5.09D-01 DXNew= 8.4853D-01 1.5278D+00 Trust test= 1.11D+00 RLast= 5.09D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00168 0.00237 0.00237 0.01259 0.01306 Eigenvalues --- 0.02681 0.02682 0.02699 0.02742 0.04087 Eigenvalues --- 0.04106 0.05382 0.05453 0.08923 0.09102 Eigenvalues --- 0.12602 0.12793 0.15609 0.15997 0.15999 Eigenvalues --- 0.16000 0.16000 0.16025 0.20606 0.21949 Eigenvalues --- 0.22001 0.22554 0.27235 0.28519 0.28992 Eigenvalues --- 0.37106 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37301 0.37369 Eigenvalues --- 0.53930 0.62013 RFO step: Lambda=-8.48774583D-04 EMin= 1.67936570D-03 Quartic linear search produced a step of 0.61289. Iteration 1 RMS(Cart)= 0.10832625 RMS(Int)= 0.00796058 Iteration 2 RMS(Cart)= 0.00865465 RMS(Int)= 0.00005188 Iteration 3 RMS(Cart)= 0.00005176 RMS(Int)= 0.00003134 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003134 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93622 0.00055 -0.00173 0.00455 0.00282 2.93903 R2 2.85770 -0.00101 -0.01197 0.00165 -0.01032 2.84738 R3 2.04994 -0.00030 0.00240 -0.00219 0.00022 2.05015 R4 2.05078 -0.00041 0.00319 -0.00313 0.00006 2.05084 R5 2.85770 -0.00101 -0.01197 0.00165 -0.01032 2.84738 R6 2.05078 -0.00041 0.00319 -0.00313 0.00006 2.05084 R7 2.04994 -0.00030 0.00240 -0.00219 0.00022 2.05015 R8 2.48580 0.00109 0.00166 0.00018 0.00184 2.48763 R9 2.03416 0.00002 0.00305 -0.00168 0.00137 2.03553 R10 2.02841 0.00001 0.00063 -0.00024 0.00039 2.02880 R11 2.03218 -0.00033 0.00242 -0.00271 -0.00029 2.03190 R12 2.48580 0.00109 0.00166 0.00018 0.00184 2.48763 R13 2.02841 0.00001 0.00063 -0.00024 0.00039 2.02880 R14 2.03218 -0.00033 0.00242 -0.00271 -0.00029 2.03190 R15 2.03416 0.00002 0.00305 -0.00168 0.00137 2.03553 A1 1.94048 -0.00008 -0.00219 0.00122 -0.00096 1.93952 A2 1.88803 0.00017 -0.00020 0.00045 0.00024 1.88827 A3 1.90813 0.00005 -0.00579 0.00610 0.00030 1.90844 A4 1.92615 -0.00026 0.00246 -0.00684 -0.00438 1.92177 A5 1.92084 0.00009 0.01161 -0.00578 0.00583 1.92667 A6 1.87885 0.00003 -0.00626 0.00518 -0.00112 1.87772 A7 1.94048 -0.00008 -0.00219 0.00122 -0.00096 1.93952 A8 1.90813 0.00005 -0.00579 0.00610 0.00030 1.90844 A9 1.88803 0.00017 -0.00020 0.00045 0.00024 1.88827 A10 1.92084 0.00009 0.01161 -0.00578 0.00583 1.92667 A11 1.92615 -0.00026 0.00246 -0.00684 -0.00438 1.92177 A12 1.87885 0.00003 -0.00626 0.00518 -0.00112 1.87772 A13 2.17090 0.00039 0.01200 -0.00395 0.00797 2.17887 A14 2.02148 -0.00017 -0.01500 0.00737 -0.00772 2.01376 A15 2.09058 -0.00022 0.00316 -0.00399 -0.00092 2.08967 A16 2.12902 -0.00010 0.00618 -0.00431 0.00182 2.13084 A17 2.12568 0.00000 0.01003 -0.00605 0.00393 2.12960 A18 2.02843 0.00010 -0.01624 0.01060 -0.00570 2.02273 A19 2.12902 -0.00010 0.00618 -0.00431 0.00182 2.13084 A20 2.12568 0.00000 0.01003 -0.00605 0.00393 2.12960 A21 2.02843 0.00010 -0.01624 0.01060 -0.00570 2.02273 A22 2.17090 0.00039 0.01200 -0.00395 0.00797 2.17887 A23 2.02148 -0.00017 -0.01500 0.00737 -0.00772 2.01376 A24 2.09058 -0.00022 0.00316 -0.00399 -0.00092 2.08967 D1 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D2 -1.01730 0.00010 0.00926 -0.00235 0.00689 -1.01040 D3 1.02401 0.00026 -0.00156 0.00741 0.00586 1.02987 D4 -1.02401 -0.00026 0.00156 -0.00741 -0.00586 -1.02987 D5 1.10029 -0.00016 0.01082 -0.00977 0.00104 1.10132 D6 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 1.01730 -0.00010 -0.00926 0.00235 -0.00689 1.01040 D8 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D9 -1.10029 0.00016 -0.01082 0.00977 -0.00104 -1.10132 D10 -1.74895 -0.00041 -0.09167 -0.11171 -0.20337 -1.95232 D11 1.36982 -0.00064 -0.08503 -0.14111 -0.22615 1.14368 D12 2.43911 -0.00040 -0.09163 -0.10855 -0.20017 2.23894 D13 -0.72530 -0.00062 -0.08499 -0.13795 -0.22294 -0.94824 D14 0.36792 -0.00033 -0.09257 -0.10711 -0.19968 0.16824 D15 -2.79649 -0.00056 -0.08593 -0.13651 -0.22245 -3.01894 D16 1.74895 0.00041 0.09167 0.11171 0.20338 1.95232 D17 -1.36982 0.00064 0.08503 0.14111 0.22614 -1.14368 D18 -0.36792 0.00033 0.09257 0.10711 0.19968 -0.16824 D19 2.79649 0.00056 0.08593 0.13650 0.22245 3.01894 D20 -2.43911 0.00040 0.09163 0.10855 0.20017 -2.23894 D21 0.72530 0.00062 0.08499 0.13795 0.22294 0.94824 D22 -3.11600 0.00028 -0.00965 0.02860 0.01894 -3.09706 D23 0.03785 -0.00010 -0.00304 0.00380 0.00075 0.03861 D24 0.00192 0.00005 -0.00309 -0.00175 -0.00483 -0.00291 D25 -3.12741 -0.00033 0.00352 -0.02655 -0.02301 3.13276 D26 3.11600 -0.00028 0.00965 -0.02860 -0.01894 3.09706 D27 -0.00192 -0.00005 0.00309 0.00175 0.00483 0.00291 D28 -0.03785 0.00010 0.00304 -0.00380 -0.00075 -0.03860 D29 3.12741 0.00033 -0.00352 0.02655 0.02302 -3.13276 Item Value Threshold Converged? Maximum Force 0.001092 0.000450 NO RMS Force 0.000381 0.000300 NO Maximum Displacement 0.314245 0.001800 NO RMS Displacement 0.114124 0.001200 NO Predicted change in Energy=-8.595186D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.446268 -0.686296 0.729524 2 6 0 0.639083 -1.021832 -0.332688 3 6 0 1.786544 -0.047743 -0.263087 4 6 0 3.005770 -0.348874 0.131518 5 6 0 -2.812954 -1.359254 0.265317 6 6 0 -1.593728 -1.660384 0.659924 7 1 0 0.016348 -0.724341 1.710103 8 1 0 0.993668 -2.035572 -0.176533 9 1 0 1.545354 0.969175 -0.523800 10 1 0 3.781227 0.390234 0.202154 11 1 0 -3.588410 -2.098362 0.194680 12 1 0 -1.352538 -2.677303 0.920635 13 1 0 0.176468 -0.983787 -1.313267 14 1 0 -0.800853 0.327444 0.573369 15 1 0 -3.091719 -0.358286 -0.011237 16 1 0 3.284535 -1.349842 0.408072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.555270 0.000000 3 C 2.525564 1.506771 0.000000 4 C 3.519663 2.503910 1.316399 0.000000 5 C 2.503910 3.519663 4.811928 5.907311 0.000000 6 C 1.506771 2.525564 3.857305 4.811929 1.316399 7 H 1.084895 2.156223 2.735847 3.401404 3.239672 8 H 2.171382 1.085258 2.141870 2.643558 3.891403 9 H 2.877145 2.195895 1.077156 2.073526 5.003912 10 H 4.394172 3.486122 2.094525 1.073593 6.822604 11 H 3.486122 4.394171 5.771024 6.822603 1.073593 12 H 2.195895 2.877144 4.262583 5.003912 2.073526 13 H 2.156223 1.084895 2.138083 3.239672 3.401404 14 H 1.085258 2.171382 2.745004 3.891403 2.643558 15 H 2.766718 3.802960 4.894621 6.099167 1.075234 16 H 3.802961 2.766719 2.095208 1.075234 6.099168 6 7 8 9 10 6 C 0.000000 7 H 2.138083 0.000000 8 H 2.745004 2.496774 0.000000 9 H 4.262584 3.193146 3.074647 0.000000 10 H 5.771025 4.206008 3.714622 2.421014 0.000000 11 H 2.094525 4.144723 4.597520 6.023415 7.778478 12 H 1.077156 2.512204 2.668385 4.876574 6.023416 13 H 2.735847 3.038704 1.751067 2.512204 4.144722 14 H 2.141870 1.751067 3.060474 2.668386 4.597521 15 H 2.095208 3.571707 4.419389 4.850496 6.916878 16 H 4.894621 3.573176 2.461718 3.044828 1.821255 11 12 13 14 15 11 H 0.000000 12 H 2.421014 0.000000 13 H 4.206006 3.193145 0.000000 14 H 3.714622 3.074647 2.496774 0.000000 15 H 1.821255 3.044828 3.573175 2.461718 0.000000 16 H 6.916878 4.850497 3.571706 4.419390 6.466500 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.535835 -0.133049 -0.547627 2 6 0 0.535835 0.133049 0.547627 3 6 0 1.864752 -0.464353 0.163635 4 6 0 2.941380 0.229349 -0.140595 5 6 0 -2.941379 -0.229349 0.140595 6 6 0 -1.864752 0.464353 -0.163636 7 1 0 -0.185524 0.302961 -1.477236 8 1 0 0.632931 1.202694 0.703244 9 1 0 1.887799 -1.539646 0.104633 10 1 0 3.855836 -0.242144 -0.447297 11 1 0 -3.855836 0.242144 0.447299 12 1 0 -1.887799 1.539646 -0.104633 13 1 0 0.185523 -0.302961 1.477236 14 1 0 -0.632931 -1.202694 -0.703244 15 1 0 -2.956959 -1.303785 0.102196 16 1 0 2.956959 1.303785 -0.102194 --------------------------------------------------------------------- Rotational constants (GHZ): 15.5878104 1.3742053 1.3586211 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 213.3158410190 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) = -231.692433375 A.U. after 13 cycles Convg = 0.1602D-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 0.001416986 0.000989892 0.000514684 2 6 -0.001417012 -0.000989889 -0.000514606 3 6 0.000718124 0.000698069 0.002135027 4 6 0.000664241 -0.000302869 0.000441425 5 6 -0.000664205 0.000302835 -0.000441588 6 6 -0.000718089 -0.000698095 -0.002135176 7 1 0.000160190 -0.000028239 0.000409231 8 1 0.000413350 0.000610578 0.000237861 9 1 0.000413179 -0.000191297 -0.000385042 10 1 -0.000331201 0.000292950 -0.000907085 11 1 0.000331177 -0.000292934 0.000907162 12 1 -0.000413197 0.000191309 0.000385117 13 1 -0.000160175 0.000028254 -0.000409234 14 1 -0.000413348 -0.000610578 -0.000237857 15 1 0.000745550 -0.000088342 0.000277949 16 1 -0.000745571 0.000088359 -0.000277870 ------------------------------------------------------------------- Cartesian Forces: Max 0.002135176 RMS 0.000717379 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000972194 RMS 0.000424388 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 -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 3 4 DE= -6.90D-04 DEPred=-8.60D-04 R= 8.03D-01 SS= 1.41D+00 RLast= 7.39D-01 DXNew= 1.4270D+00 2.2166D+00 Trust test= 8.03D-01 RLast= 7.39D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00179 0.00237 0.00237 0.01265 0.01537 Eigenvalues --- 0.02681 0.02681 0.02693 0.02977 0.04107 Eigenvalues --- 0.04175 0.05384 0.05451 0.08916 0.09077 Eigenvalues --- 0.12599 0.12830 0.15806 0.15990 0.16000 Eigenvalues --- 0.16000 0.16015 0.16034 0.20592 0.21945 Eigenvalues --- 0.22003 0.22571 0.27520 0.28519 0.29020 Eigenvalues --- 0.37093 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37238 0.37284 0.37394 Eigenvalues --- 0.53930 0.62269 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-4.55356023D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.97534 0.02466 Iteration 1 RMS(Cart)= 0.03529011 RMS(Int)= 0.00047688 Iteration 2 RMS(Cart)= 0.00078245 RMS(Int)= 0.00008534 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00008534 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93903 -0.00058 -0.00007 -0.00108 -0.00115 2.93789 R2 2.84738 0.00097 0.00025 0.00197 0.00223 2.84961 R3 2.05015 0.00044 -0.00001 0.00122 0.00121 2.05136 R4 2.05084 -0.00040 0.00000 -0.00108 -0.00108 2.04976 R5 2.84738 0.00097 0.00025 0.00197 0.00223 2.84961 R6 2.05084 -0.00040 0.00000 -0.00108 -0.00108 2.04976 R7 2.05015 0.00044 -0.00001 0.00122 0.00121 2.05136 R8 2.48763 -0.00062 -0.00005 -0.00153 -0.00158 2.48605 R9 2.03553 -0.00018 -0.00003 -0.00038 -0.00041 2.03512 R10 2.02880 -0.00010 -0.00001 -0.00018 -0.00019 2.02861 R11 2.03190 -0.00035 0.00001 -0.00109 -0.00108 2.03082 R12 2.48763 -0.00062 -0.00005 -0.00153 -0.00158 2.48605 R13 2.02880 -0.00010 -0.00001 -0.00018 -0.00019 2.02861 R14 2.03190 -0.00035 0.00001 -0.00109 -0.00108 2.03082 R15 2.03553 -0.00018 -0.00003 -0.00038 -0.00041 2.03512 A1 1.93952 0.00029 0.00002 0.00112 0.00114 1.94065 A2 1.88827 -0.00007 -0.00001 0.00166 0.00165 1.88992 A3 1.90844 0.00011 -0.00001 0.00046 0.00045 1.90888 A4 1.92177 0.00004 0.00011 0.00088 0.00099 1.92276 A5 1.92667 -0.00054 -0.00014 -0.00625 -0.00640 1.92027 A6 1.87772 0.00018 0.00003 0.00233 0.00236 1.88008 A7 1.93952 0.00029 0.00002 0.00112 0.00114 1.94065 A8 1.90844 0.00011 -0.00001 0.00046 0.00045 1.90888 A9 1.88827 -0.00007 -0.00001 0.00166 0.00165 1.88992 A10 1.92667 -0.00054 -0.00014 -0.00625 -0.00640 1.92027 A11 1.92177 0.00004 0.00011 0.00088 0.00099 1.92276 A12 1.87772 0.00018 0.00003 0.00233 0.00236 1.88008 A13 2.17887 -0.00006 -0.00020 0.00125 0.00078 2.17964 A14 2.01376 0.00032 0.00019 0.00166 0.00157 2.01534 A15 2.08967 -0.00023 0.00002 -0.00120 -0.00146 2.08820 A16 2.13084 -0.00046 -0.00004 -0.00266 -0.00276 2.12807 A17 2.12960 -0.00050 -0.00010 -0.00288 -0.00303 2.12657 A18 2.02273 0.00096 0.00014 0.00564 0.00572 2.02845 A19 2.13084 -0.00046 -0.00004 -0.00266 -0.00276 2.12807 A20 2.12960 -0.00050 -0.00010 -0.00288 -0.00303 2.12657 A21 2.02273 0.00096 0.00014 0.00564 0.00572 2.02845 A22 2.17887 -0.00006 -0.00020 0.00125 0.00078 2.17964 A23 2.01376 0.00032 0.00019 0.00166 0.00157 2.01534 A24 2.08967 -0.00023 0.00002 -0.00120 -0.00146 2.08820 D1 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.01040 -0.00041 -0.00017 -0.00682 -0.00699 -1.01739 D3 1.02987 -0.00018 -0.00014 -0.00285 -0.00300 1.02687 D4 -1.02987 0.00018 0.00014 0.00285 0.00300 -1.02687 D5 1.10132 -0.00023 -0.00003 -0.00396 -0.00399 1.09733 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 1.01040 0.00041 0.00017 0.00682 0.00699 1.01739 D8 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 -1.10132 0.00023 0.00003 0.00396 0.00399 -1.09733 D10 -1.95232 -0.00032 0.00501 -0.07836 -0.07336 -2.02568 D11 1.14368 0.00032 0.00558 -0.03447 -0.02888 1.11479 D12 2.23894 -0.00044 0.00494 -0.08173 -0.07681 2.16213 D13 -0.94824 0.00020 0.00550 -0.03784 -0.03233 -0.98057 D14 0.16824 -0.00035 0.00492 -0.08129 -0.07638 0.09187 D15 -3.01894 0.00029 0.00549 -0.03740 -0.03190 -3.05084 D16 1.95232 0.00032 -0.00502 0.07836 0.07336 2.02568 D17 -1.14368 -0.00032 -0.00558 0.03447 0.02888 -1.11479 D18 -0.16824 0.00035 -0.00492 0.08129 0.07637 -0.09187 D19 3.01894 -0.00029 -0.00549 0.03740 0.03190 3.05084 D20 -2.23894 0.00044 -0.00494 0.08173 0.07681 -2.16213 D21 0.94824 -0.00020 -0.00550 0.03785 0.03233 0.98058 D22 -3.09706 -0.00096 -0.00047 -0.04304 -0.04349 -3.14055 D23 0.03861 -0.00030 -0.00002 -0.02297 -0.02297 0.01564 D24 -0.00291 -0.00028 0.00012 0.00269 0.00279 -0.00012 D25 3.13276 0.00038 0.00057 0.02276 0.02331 -3.12711 D26 3.09706 0.00096 0.00047 0.04304 0.04349 3.14055 D27 0.00291 0.00028 -0.00012 -0.00269 -0.00279 0.00012 D28 -0.03860 0.00030 0.00002 0.02297 0.02297 -0.01564 D29 -3.13276 -0.00038 -0.00057 -0.02277 -0.02331 3.12711 Item Value Threshold Converged? Maximum Force 0.000972 0.000450 NO RMS Force 0.000424 0.000300 NO Maximum Displacement 0.080962 0.001800 NO RMS Displacement 0.035114 0.001200 NO Predicted change in Energy=-1.380372D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.460871 -0.683133 0.712681 2 6 0 0.653687 -1.024995 -0.315846 3 6 0 1.794966 -0.043205 -0.229369 4 6 0 3.024601 -0.348195 0.125156 5 6 0 -2.831785 -1.359933 0.271680 6 6 0 -1.602151 -1.664923 0.626203 7 1 0 -0.024780 -0.702827 1.706575 8 1 0 1.014928 -2.031410 -0.133690 9 1 0 1.550443 0.974651 -0.482304 10 1 0 3.801914 0.390732 0.171578 11 1 0 -3.609099 -2.098859 0.225258 12 1 0 -1.357628 -2.682779 0.879140 13 1 0 0.217596 -1.005301 -1.309740 14 1 0 -0.822112 0.323282 0.530525 15 1 0 -3.117690 -0.353838 0.024839 16 1 0 3.310505 -1.354290 0.371996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554663 0.000000 3 C 2.527008 1.507948 0.000000 4 C 3.550476 2.504750 1.315563 0.000000 5 C 2.504750 3.550477 4.836491 5.944942 0.000000 6 C 1.507948 2.527008 3.860360 4.836491 1.315563 7 H 1.085535 2.157382 2.737600 3.453313 3.220246 8 H 2.170755 1.084688 2.137890 2.634198 3.925864 9 H 2.867337 2.197831 1.076939 2.071731 5.022220 10 H 4.429144 3.486144 2.092104 1.073492 6.861546 11 H 3.486144 4.429145 5.799683 6.861546 1.073492 12 H 2.197831 2.867338 4.258520 5.022220 2.071731 13 H 2.157382 1.085535 2.140310 3.220246 3.453314 14 H 1.084688 2.170755 2.749700 3.925863 2.634198 15 H 2.764100 3.845751 4.929027 6.143112 1.074662 16 H 3.845751 2.764100 2.092234 1.074662 6.143112 6 7 8 9 10 6 C 0.000000 7 H 2.140310 0.000000 8 H 2.749700 2.496538 0.000000 9 H 4.258519 3.175917 3.073225 0.000000 10 H 5.799683 4.265639 3.705031 2.416122 0.000000 11 H 2.092104 4.121959 4.638428 6.047147 7.818188 12 H 1.076939 2.526131 2.660663 4.866949 6.047147 13 H 2.737600 3.041116 1.752635 2.526131 4.121959 14 H 2.137890 1.752635 3.059489 2.660662 4.638428 15 H 2.092234 3.537812 4.462948 4.879912 6.961094 16 H 4.929026 3.650977 2.446198 3.041646 1.823938 11 12 13 14 15 11 H 0.000000 12 H 2.416122 0.000000 13 H 4.265640 3.175918 0.000000 14 H 3.705031 3.073225 2.496538 0.000000 15 H 1.823938 3.041646 3.650977 2.446198 0.000000 16 H 6.961095 4.879912 3.537812 4.462948 6.514838 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.547332 -0.190257 -0.518145 2 6 0 0.547332 0.190257 0.518145 3 6 0 1.869587 -0.447433 0.173326 4 6 0 2.961102 0.211709 -0.150455 5 6 0 -2.961102 -0.211709 0.150454 6 6 0 -1.869587 0.447433 -0.173325 7 1 0 -0.217398 0.139035 -1.498501 8 1 0 0.652608 1.269341 0.550450 9 1 0 1.886398 -1.523830 0.203078 10 1 0 3.878757 -0.291795 -0.388736 11 1 0 -3.878757 0.291795 0.388735 12 1 0 -1.886399 1.523830 -0.203079 13 1 0 0.217398 -0.139035 1.498501 14 1 0 -0.652608 -1.269341 -0.550450 15 1 0 -2.987636 -1.285679 0.178427 16 1 0 2.987636 1.285679 -0.178427 --------------------------------------------------------------------- Rotational constants (GHZ): 16.0434427 1.3612742 1.3434149 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 213.0734250678 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) = -231.692495375 A.U. after 11 cycles Convg = 0.3705D-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 0.000874732 -0.000345531 -0.001516959 2 6 -0.000874705 0.000345532 0.001516883 3 6 0.000100407 0.000241715 -0.002043958 4 6 0.001030416 -0.000422253 -0.000250342 5 6 -0.001030433 0.000422273 0.000250445 6 6 -0.000100441 -0.000241690 0.002044114 7 1 -0.000273620 -0.000285696 0.000086727 8 1 0.000047753 -0.000025363 0.000007409 9 1 -0.000154697 0.000142602 0.000557677 10 1 -0.000258506 0.000132769 0.000353523 11 1 0.000258522 -0.000132780 -0.000353580 12 1 0.000154712 -0.000142614 -0.000557747 13 1 0.000273603 0.000285682 -0.000086726 14 1 -0.000047754 0.000025364 -0.000007412 15 1 0.000166323 -0.000017357 -0.000382315 16 1 -0.000166310 0.000017348 0.000382260 ------------------------------------------------------------------- Cartesian Forces: Max 0.002044114 RMS 0.000633798 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000903007 RMS 0.000318852 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 DE= -6.20D-05 DEPred=-1.38D-04 R= 4.49D-01 Trust test= 4.49D-01 RLast= 2.15D-01 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 0 Eigenvalues --- 0.00199 0.00237 0.00237 0.01260 0.01781 Eigenvalues --- 0.02628 0.02681 0.02682 0.03649 0.04107 Eigenvalues --- 0.04374 0.05378 0.05436 0.08929 0.09079 Eigenvalues --- 0.12603 0.12961 0.15097 0.15977 0.16000 Eigenvalues --- 0.16000 0.16000 0.16037 0.20644 0.21952 Eigenvalues --- 0.22000 0.22768 0.27098 0.28519 0.28986 Eigenvalues --- 0.37096 0.37180 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37242 0.37281 0.37344 Eigenvalues --- 0.53930 0.62823 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.99867535D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.64485 0.34091 0.01424 Iteration 1 RMS(Cart)= 0.01230872 RMS(Int)= 0.00007582 Iteration 2 RMS(Cart)= 0.00010731 RMS(Int)= 0.00001764 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001764 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93789 -0.00045 0.00037 -0.00212 -0.00176 2.93613 R2 2.84961 0.00043 -0.00064 0.00258 0.00194 2.85155 R3 2.05136 -0.00003 -0.00043 0.00040 -0.00003 2.05133 R4 2.04976 0.00004 0.00038 -0.00044 -0.00006 2.04970 R5 2.84961 0.00043 -0.00064 0.00258 0.00194 2.85155 R6 2.04976 0.00004 0.00038 -0.00044 -0.00006 2.04970 R7 2.05136 -0.00003 -0.00043 0.00040 -0.00003 2.05133 R8 2.48605 0.00076 0.00053 0.00077 0.00131 2.48736 R9 2.03512 0.00004 0.00013 -0.00014 -0.00002 2.03510 R10 2.02861 -0.00008 0.00006 -0.00027 -0.00021 2.02840 R11 2.03082 0.00003 0.00039 -0.00033 0.00006 2.03087 R12 2.48605 0.00076 0.00053 0.00077 0.00131 2.48736 R13 2.02861 -0.00008 0.00006 -0.00027 -0.00021 2.02840 R14 2.03082 0.00003 0.00039 -0.00033 0.00006 2.03087 R15 2.03512 0.00004 0.00013 -0.00014 -0.00002 2.03510 A1 1.94065 0.00090 -0.00039 0.00298 0.00259 1.94324 A2 1.88992 -0.00002 -0.00059 0.00132 0.00073 1.89065 A3 1.90888 -0.00028 -0.00016 -0.00033 -0.00049 1.90839 A4 1.92276 -0.00057 -0.00029 -0.00209 -0.00238 1.92038 A5 1.92027 -0.00022 0.00219 -0.00299 -0.00080 1.91947 A6 1.88008 0.00017 -0.00082 0.00113 0.00031 1.88039 A7 1.94065 0.00090 -0.00039 0.00298 0.00259 1.94324 A8 1.90888 -0.00028 -0.00016 -0.00033 -0.00049 1.90839 A9 1.88992 -0.00002 -0.00059 0.00132 0.00073 1.89065 A10 1.92027 -0.00022 0.00219 -0.00299 -0.00080 1.91947 A11 1.92276 -0.00057 -0.00029 -0.00209 -0.00238 1.92038 A12 1.88008 0.00017 -0.00082 0.00113 0.00031 1.88039 A13 2.17964 -0.00015 -0.00039 -0.00076 -0.00109 2.17855 A14 2.01534 0.00007 -0.00045 0.00105 0.00066 2.01600 A15 2.08820 0.00008 0.00053 -0.00029 0.00030 2.08850 A16 2.12807 -0.00016 0.00096 -0.00187 -0.00092 2.12715 A17 2.12657 0.00000 0.00102 -0.00129 -0.00027 2.12630 A18 2.02845 0.00017 -0.00195 0.00323 0.00128 2.02973 A19 2.12807 -0.00016 0.00096 -0.00187 -0.00092 2.12715 A20 2.12657 0.00000 0.00102 -0.00129 -0.00027 2.12630 A21 2.02845 0.00017 -0.00195 0.00323 0.00128 2.02973 A22 2.17964 -0.00015 -0.00039 -0.00076 -0.00109 2.17855 A23 2.01534 0.00007 -0.00045 0.00105 0.00066 2.01600 A24 2.08820 0.00008 0.00053 -0.00029 0.00030 2.08850 D1 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D2 -1.01739 0.00013 0.00238 -0.00204 0.00035 -1.01704 D3 1.02687 0.00016 0.00098 -0.00012 0.00086 1.02773 D4 -1.02687 -0.00016 -0.00098 0.00012 -0.00086 -1.02772 D5 1.09733 -0.00004 0.00140 -0.00191 -0.00051 1.09682 D6 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D7 1.01739 -0.00013 -0.00238 0.00204 -0.00035 1.01704 D8 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D9 -1.09733 0.00004 -0.00140 0.00191 0.00051 -1.09682 D10 -2.02568 0.00029 0.02895 -0.00243 0.02653 -1.99915 D11 1.11479 -0.00017 0.01348 -0.00350 0.00998 1.12477 D12 2.16213 0.00011 0.03013 -0.00463 0.02551 2.18764 D13 -0.98057 -0.00036 0.01466 -0.00570 0.00895 -0.97162 D14 0.09187 0.00039 0.02997 -0.00289 0.02708 0.11895 D15 -3.05084 -0.00007 0.01450 -0.00396 0.01053 -3.04031 D16 2.02568 -0.00029 -0.02895 0.00243 -0.02653 1.99915 D17 -1.11479 0.00017 -0.01348 0.00350 -0.00998 -1.12477 D18 -0.09187 -0.00039 -0.02997 0.00289 -0.02708 -0.11895 D19 3.05084 0.00007 -0.01450 0.00396 -0.01053 3.04031 D20 -2.16213 -0.00011 -0.03013 0.00463 -0.02551 -2.18764 D21 0.98058 0.00036 -0.01466 0.00570 -0.00895 0.97162 D22 -3.14055 0.00060 0.01517 -0.00100 0.01417 -3.12638 D23 0.01564 -0.00011 0.00815 -0.00686 0.00128 0.01692 D24 -0.00012 0.00012 -0.00092 -0.00211 -0.00302 -0.00314 D25 -3.12711 -0.00059 -0.00795 -0.00797 -0.01591 3.14016 D26 3.14055 -0.00060 -0.01518 0.00100 -0.01417 3.12638 D27 0.00012 -0.00012 0.00092 0.00211 0.00302 0.00314 D28 -0.01564 0.00011 -0.00815 0.00686 -0.00128 -0.01692 D29 3.12711 0.00059 0.00795 0.00797 0.01592 -3.14016 Item Value Threshold Converged? Maximum Force 0.000903 0.000450 NO RMS Force 0.000319 0.000300 NO Maximum Displacement 0.031185 0.001800 NO RMS Displacement 0.012328 0.001200 NO Predicted change in Energy=-3.981387D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.455813 -0.685999 0.718350 2 6 0 0.648628 -1.022129 -0.321515 3 6 0 1.793918 -0.042838 -0.242107 4 6 0 3.020160 -0.348619 0.125798 5 6 0 -2.827345 -1.359509 0.271037 6 6 0 -1.601102 -1.665290 0.638942 7 1 0 -0.011796 -0.712672 1.708547 8 1 0 1.010184 -2.030011 -0.148512 9 1 0 1.552085 0.975245 -0.496673 10 1 0 3.796999 0.390213 0.178657 11 1 0 -3.604183 -2.098341 0.218179 12 1 0 -1.359270 -2.683372 0.893508 13 1 0 0.204612 -0.995456 -1.311712 14 1 0 -0.817368 0.321883 0.545347 15 1 0 -3.106531 -0.355513 0.008337 16 1 0 3.299346 -1.352615 0.388499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553735 0.000000 3 C 2.529312 1.508975 0.000000 4 C 3.542221 2.505567 1.316255 0.000000 5 C 2.505567 3.542221 4.832495 5.936018 0.000000 6 C 1.508975 2.529312 3.864552 4.832495 1.316255 7 H 1.085519 2.157098 2.741228 3.439533 3.226786 8 H 2.169554 1.084656 2.138189 2.634830 3.918191 9 H 2.875355 2.199185 1.076931 2.072518 5.021938 10 H 4.419944 3.486706 2.092106 1.073380 6.852152 11 H 3.486706 4.419944 5.794519 6.852152 1.073380 12 H 2.199185 2.875355 4.266689 5.021938 2.072518 13 H 2.157098 1.085519 2.139493 3.226786 3.439533 14 H 1.084656 2.169554 2.751712 3.918191 2.634830 15 H 2.763991 3.828106 4.916796 6.127821 1.074692 16 H 3.828106 2.763991 2.092724 1.074692 6.127821 6 7 8 9 10 6 C 0.000000 7 H 2.139493 0.000000 8 H 2.751712 2.495695 0.000000 9 H 4.266689 3.187127 3.073505 0.000000 10 H 5.794519 4.250157 3.705518 2.416189 0.000000 11 H 2.092106 4.128744 4.629418 6.045250 7.808454 12 H 1.076931 2.522625 2.669644 4.877917 6.045250 13 H 2.741228 3.041177 1.752793 2.522625 4.128744 14 H 2.138189 1.752793 3.058233 2.669644 4.629418 15 H 2.092724 3.549036 4.447008 4.871207 6.945778 16 H 4.916796 3.621563 2.446939 3.042265 1.824594 11 12 13 14 15 11 H 0.000000 12 H 2.416189 0.000000 13 H 4.250157 3.187127 0.000000 14 H 3.705518 3.073505 2.495695 0.000000 15 H 1.824594 3.042265 3.621563 2.446939 0.000000 16 H 6.945778 4.871206 3.549036 4.447008 6.494151 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.543866 -0.167123 -0.528963 2 6 0 0.543866 0.167123 0.528963 3 6 0 1.870456 -0.454838 0.167952 4 6 0 2.956266 0.219733 -0.145889 5 6 0 -2.956266 -0.219733 0.145889 6 6 0 -1.870456 0.454838 -0.167952 7 1 0 -0.208785 0.204643 -1.492220 8 1 0 0.648779 1.243754 0.608572 9 1 0 1.891288 -1.531544 0.160997 10 1 0 3.873190 -0.272455 -0.408849 11 1 0 -3.873190 0.272455 0.408849 12 1 0 -1.891288 1.531544 -0.160997 13 1 0 0.208785 -0.204643 1.492220 14 1 0 -0.648779 -1.243754 -0.608571 15 1 0 -2.974127 -1.294262 0.151504 16 1 0 2.974127 1.294262 -0.151505 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8889926 1.3636990 1.3465957 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 213.0729213547 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) = -231.692534140 A.U. after 11 cycles Convg = 0.1777D-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 0.000222550 0.000003639 -0.000463522 2 6 -0.000222552 -0.000003641 0.000463526 3 6 0.000074270 -0.000028344 -0.000107216 4 6 -0.000149476 -0.000027133 0.000129457 5 6 0.000149471 0.000027139 -0.000129434 6 6 -0.000074269 0.000028344 0.000107199 7 1 -0.000069526 -0.000040118 0.000009527 8 1 0.000075694 -0.000067638 -0.000074612 9 1 -0.000009826 -0.000005219 -0.000032715 10 1 -0.000028575 0.000021456 -0.000002844 11 1 0.000028577 -0.000021458 0.000002838 12 1 0.000009826 0.000005219 0.000032717 13 1 0.000069528 0.000040118 -0.000009526 14 1 -0.000075695 0.000067637 0.000074613 15 1 0.000001143 0.000004552 0.000110934 16 1 -0.000001140 -0.000004554 -0.000110943 ------------------------------------------------------------------- Cartesian Forces: Max 0.000463526 RMS 0.000122348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000291067 RMS 0.000065918 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 DE= -3.88D-05 DEPred=-3.98D-05 R= 9.74D-01 SS= 1.41D+00 RLast= 7.58D-02 DXNew= 2.4000D+00 2.2728D-01 Trust test= 9.74D-01 RLast= 7.58D-02 DXMaxT set to 1.43D+00 ITU= 1 0 1 1 1 0 Eigenvalues --- 0.00201 0.00237 0.00237 0.01260 0.01744 Eigenvalues --- 0.02681 0.02681 0.02807 0.03942 0.04093 Eigenvalues --- 0.04279 0.05373 0.05428 0.08590 0.08955 Eigenvalues --- 0.12619 0.13003 0.14825 0.15963 0.15998 Eigenvalues --- 0.16000 0.16000 0.16034 0.20522 0.21956 Eigenvalues --- 0.22000 0.22698 0.27379 0.28519 0.29318 Eigenvalues --- 0.37096 0.37197 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37257 0.37297 0.37349 Eigenvalues --- 0.53930 0.63347 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-7.69037700D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.89551 0.06141 0.04878 -0.00570 Iteration 1 RMS(Cart)= 0.00122437 RMS(Int)= 0.00000262 Iteration 2 RMS(Cart)= 0.00000112 RMS(Int)= 0.00000231 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000231 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93613 -0.00029 0.00025 -0.00132 -0.00107 2.93506 R2 2.85155 -0.00012 -0.00036 0.00007 -0.00028 2.85126 R3 2.05133 -0.00002 -0.00005 0.00001 -0.00004 2.05129 R4 2.04970 0.00008 0.00005 0.00011 0.00017 2.04987 R5 2.85155 -0.00012 -0.00036 0.00007 -0.00028 2.85126 R6 2.04970 0.00008 0.00005 0.00011 0.00017 2.04987 R7 2.05133 -0.00002 -0.00005 0.00001 -0.00004 2.05129 R8 2.48736 -0.00016 -0.00006 -0.00009 -0.00015 2.48721 R9 2.03510 0.00001 0.00003 -0.00001 0.00001 2.03512 R10 2.02840 -0.00001 0.00003 -0.00006 -0.00003 2.02837 R11 2.03087 -0.00002 0.00004 -0.00010 -0.00006 2.03081 R12 2.48736 -0.00016 -0.00006 -0.00009 -0.00015 2.48721 R13 2.02840 -0.00001 0.00003 -0.00006 -0.00003 2.02837 R14 2.03087 -0.00002 0.00004 -0.00010 -0.00006 2.03081 R15 2.03510 0.00001 0.00003 -0.00001 0.00001 2.03512 A1 1.94324 -0.00002 -0.00032 0.00038 0.00006 1.94330 A2 1.89065 0.00003 -0.00015 0.00022 0.00008 1.89073 A3 1.90839 0.00009 0.00003 0.00104 0.00107 1.90946 A4 1.92038 -0.00006 0.00018 -0.00124 -0.00106 1.91932 A5 1.91947 -0.00002 0.00039 -0.00039 0.00001 1.91948 A6 1.88039 -0.00002 -0.00014 0.00000 -0.00014 1.88025 A7 1.94324 -0.00002 -0.00032 0.00038 0.00006 1.94330 A8 1.90839 0.00009 0.00003 0.00104 0.00107 1.90946 A9 1.89065 0.00003 -0.00015 0.00022 0.00008 1.89073 A10 1.91947 -0.00002 0.00039 -0.00039 0.00001 1.91948 A11 1.92038 -0.00006 0.00018 -0.00124 -0.00106 1.91932 A12 1.88039 -0.00002 -0.00014 0.00000 -0.00014 1.88025 A13 2.17855 -0.00007 0.00013 -0.00048 -0.00035 2.17820 A14 2.01600 0.00002 -0.00018 0.00024 0.00007 2.01607 A15 2.08850 0.00005 0.00003 0.00023 0.00026 2.08876 A16 2.12715 -0.00003 0.00023 -0.00048 -0.00026 2.12690 A17 2.12630 -0.00001 0.00018 -0.00024 -0.00006 2.12624 A18 2.02973 0.00004 -0.00041 0.00072 0.00031 2.03004 A19 2.12715 -0.00003 0.00023 -0.00048 -0.00026 2.12690 A20 2.12630 -0.00001 0.00018 -0.00024 -0.00006 2.12624 A21 2.02973 0.00004 -0.00041 0.00072 0.00031 2.03004 A22 2.17855 -0.00007 0.00013 -0.00048 -0.00035 2.17820 A23 2.01600 0.00002 -0.00018 0.00024 0.00007 2.01607 A24 2.08850 0.00005 0.00003 0.00023 0.00026 2.08876 D1 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.01704 0.00002 0.00030 0.00047 0.00077 -1.01627 D3 1.02773 0.00006 0.00007 0.00116 0.00123 1.02896 D4 -1.02772 -0.00006 -0.00007 -0.00116 -0.00123 -1.02896 D5 1.09682 -0.00004 0.00023 -0.00069 -0.00046 1.09636 D6 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 1.01704 -0.00002 -0.00030 -0.00047 -0.00077 1.01627 D8 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D9 -1.09682 0.00004 -0.00023 0.00069 0.00046 -1.09636 D10 -1.99915 -0.00003 -0.00077 -0.00068 -0.00145 -2.00060 D11 1.12477 -0.00005 -0.00109 -0.00136 -0.00245 1.12232 D12 2.18764 -0.00002 -0.00050 -0.00038 -0.00088 2.18676 D13 -0.97162 -0.00003 -0.00081 -0.00107 -0.00188 -0.97350 D14 0.11895 0.00006 -0.00068 0.00062 -0.00005 0.11890 D15 -3.04031 0.00004 -0.00099 -0.00006 -0.00106 -3.04137 D16 1.99915 0.00003 0.00077 0.00068 0.00145 2.00060 D17 -1.12477 0.00005 0.00109 0.00136 0.00245 -1.12232 D18 -0.11895 -0.00006 0.00068 -0.00062 0.00005 -0.11890 D19 3.04031 -0.00004 0.00099 0.00006 0.00106 3.04137 D20 -2.18764 0.00002 0.00050 0.00038 0.00088 -2.18676 D21 0.97162 0.00003 0.00081 0.00107 0.00188 0.97350 D22 -3.12638 0.00001 0.00050 0.00019 0.00069 -3.12569 D23 0.01692 0.00010 0.00086 0.00238 0.00323 0.02015 D24 -0.00314 0.00000 0.00017 -0.00052 -0.00036 -0.00349 D25 3.14016 0.00009 0.00053 0.00166 0.00219 -3.14084 D26 3.12638 -0.00001 -0.00050 -0.00019 -0.00069 3.12569 D27 0.00314 0.00000 -0.00017 0.00052 0.00036 0.00349 D28 -0.01692 -0.00010 -0.00086 -0.00238 -0.00323 -0.02015 D29 -3.14016 -0.00009 -0.00053 -0.00166 -0.00219 3.14084 Item Value Threshold Converged? Maximum Force 0.000291 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.004420 0.001800 NO RMS Displacement 0.001224 0.001200 NO Predicted change in Energy=-1.332803D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.456070 -0.685454 0.717476 2 6 0 0.648886 -1.022674 -0.320640 3 6 0 1.793768 -0.043091 -0.241824 4 6 0 3.019972 -0.348761 0.126019 5 6 0 -2.827156 -1.359367 0.270817 6 6 0 -1.600952 -1.665037 0.638659 7 1 0 -0.013203 -0.711773 1.708174 8 1 0 1.010802 -2.030453 -0.147245 9 1 0 1.551421 0.975027 -0.495796 10 1 0 3.796488 0.390373 0.179083 11 1 0 -3.603672 -2.098500 0.217753 12 1 0 -1.358605 -2.683154 0.892632 13 1 0 0.206018 -0.996355 -1.311338 14 1 0 -0.817986 0.322325 0.544080 15 1 0 -3.106999 -0.354921 0.010676 16 1 0 3.299815 -1.353207 0.386160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553167 0.000000 3 C 2.528766 1.508824 0.000000 4 C 3.542041 2.505137 1.316176 0.000000 5 C 2.505137 3.542041 4.832011 5.935588 0.000000 6 C 1.508824 2.528766 3.863947 4.832011 1.316176 7 H 1.085498 2.156642 2.741308 3.440224 3.225478 8 H 2.169902 1.084743 2.138128 2.634298 3.918553 9 H 2.873890 2.199103 1.076939 2.072610 5.020859 10 H 4.419448 3.486233 2.091875 1.073365 6.851472 11 H 3.486233 4.419448 5.793814 6.851472 1.073365 12 H 2.199103 2.873890 4.265488 5.020859 2.072610 13 H 2.156642 1.085498 2.138580 3.225478 3.440224 14 H 1.084743 2.169902 2.751805 3.918553 2.634298 15 H 2.763375 3.829143 4.917165 6.128060 1.074661 16 H 3.829143 2.763375 2.092593 1.074661 6.128060 6 7 8 9 10 6 C 0.000000 7 H 2.138580 0.000000 8 H 2.751806 2.496013 0.000000 9 H 4.265488 3.186036 3.073543 0.000000 10 H 5.793814 4.250481 3.704988 2.416114 0.000000 11 H 2.091875 4.127450 4.629387 6.044064 7.807583 12 H 1.076939 2.522214 2.668605 4.876297 6.044064 13 H 2.741308 3.040805 1.752754 2.522214 4.127450 14 H 2.138128 1.752754 3.059078 2.668605 4.629387 15 H 2.092593 3.546889 4.448441 4.870950 6.945643 16 H 4.917165 3.624258 2.445969 3.042269 1.824729 11 12 13 14 15 11 H 0.000000 12 H 2.416114 0.000000 13 H 4.250481 3.186036 0.000000 14 H 3.704988 3.073543 2.496013 0.000000 15 H 1.824729 3.042269 3.624258 2.445969 0.000000 16 H 6.945643 4.870950 3.546889 4.448441 6.494985 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.543920 -0.169428 -0.527757 2 6 0 0.543920 0.169428 0.527757 3 6 0 1.870168 -0.454291 0.169159 4 6 0 2.956062 0.219074 -0.146646 5 6 0 -2.956062 -0.219074 0.146646 6 6 0 -1.870168 0.454291 -0.169159 7 1 0 -0.209849 0.198908 -1.492656 8 1 0 0.649299 1.246365 0.603716 9 1 0 1.890325 -1.531032 0.164872 10 1 0 3.872670 -0.274326 -0.408369 11 1 0 -3.872670 0.274326 0.408369 12 1 0 -1.890325 1.531032 -0.164872 13 1 0 0.209849 -0.198908 1.492656 14 1 0 -0.649299 -1.246365 -0.603717 15 1 0 -2.974818 -1.293553 0.152921 16 1 0 2.974818 1.293553 -0.152920 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8983013 1.3639932 1.3467955 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 213.0951843307 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) = -231.692535162 A.U. after 9 cycles Convg = 0.3163D-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 0.000110530 -0.000071630 -0.000046172 2 6 -0.000110530 0.000071629 0.000046171 3 6 0.000050659 -0.000012474 0.000096055 4 6 -0.000008638 0.000009116 -0.000090782 5 6 0.000008641 -0.000009118 0.000090768 6 6 -0.000050660 0.000012473 -0.000096050 7 1 0.000018553 0.000035265 0.000035647 8 1 -0.000002830 -0.000001783 -0.000005917 9 1 -0.000004401 -0.000008452 -0.000001909 10 1 0.000012832 0.000000215 0.000011736 11 1 -0.000012832 -0.000000215 -0.000011732 12 1 0.000004401 0.000008452 0.000001909 13 1 -0.000018553 -0.000035264 -0.000035648 14 1 0.000002831 0.000001783 0.000005918 15 1 0.000010580 -0.000014504 -0.000034652 16 1 -0.000010581 0.000014505 0.000034658 ------------------------------------------------------------------- Cartesian Forces: Max 0.000110530 RMS 0.000043133 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000109960 RMS 0.000021752 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= -1.02D-06 DEPred=-1.33D-06 R= 7.67D-01 SS= 1.41D+00 RLast= 8.38D-03 DXNew= 2.4000D+00 2.5137D-02 Trust test= 7.67D-01 RLast= 8.38D-03 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 1 1 0 Eigenvalues --- 0.00199 0.00237 0.00237 0.01260 0.01872 Eigenvalues --- 0.02681 0.02681 0.02972 0.04091 0.04135 Eigenvalues --- 0.04669 0.05371 0.05529 0.08344 0.08959 Eigenvalues --- 0.12620 0.12990 0.14811 0.15921 0.15998 Eigenvalues --- 0.16000 0.16000 0.16074 0.20746 0.21956 Eigenvalues --- 0.22000 0.22564 0.26863 0.28513 0.28519 Eigenvalues --- 0.37027 0.37195 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37236 0.37301 0.37695 Eigenvalues --- 0.53930 0.62917 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-8.00054476D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.85044 0.16600 -0.00620 -0.00865 -0.00159 Iteration 1 RMS(Cart)= 0.00023502 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93506 -0.00011 0.00012 -0.00055 -0.00043 2.93464 R2 2.85126 0.00003 0.00008 -0.00002 0.00006 2.85132 R3 2.05129 0.00004 0.00002 0.00007 0.00009 2.05139 R4 2.04987 0.00000 -0.00004 0.00006 0.00002 2.04989 R5 2.85126 0.00003 0.00008 -0.00002 0.00006 2.85132 R6 2.04987 0.00000 -0.00004 0.00006 0.00002 2.04989 R7 2.05129 0.00004 0.00002 0.00007 0.00009 2.05139 R8 2.48721 -0.00002 0.00003 -0.00010 -0.00007 2.48714 R9 2.03512 -0.00001 0.00000 -0.00001 -0.00001 2.03511 R10 2.02837 0.00001 0.00000 0.00002 0.00002 2.02839 R11 2.03081 -0.00001 0.00000 -0.00002 -0.00003 2.03079 R12 2.48721 -0.00002 0.00003 -0.00010 -0.00007 2.48714 R13 2.02837 0.00001 0.00000 0.00002 0.00002 2.02839 R14 2.03081 -0.00001 0.00000 -0.00002 -0.00003 2.03079 R15 2.03512 -0.00001 0.00000 -0.00001 -0.00001 2.03511 A1 1.94330 -0.00001 0.00004 -0.00003 0.00001 1.94331 A2 1.89073 0.00001 0.00002 0.00011 0.00013 1.89086 A3 1.90946 0.00000 -0.00016 0.00017 0.00001 1.90948 A4 1.91932 0.00002 0.00012 0.00001 0.00014 1.91946 A5 1.91948 0.00000 -0.00007 -0.00004 -0.00011 1.91937 A6 1.88025 -0.00001 0.00005 -0.00024 -0.00019 1.88006 A7 1.94330 -0.00001 0.00004 -0.00003 0.00001 1.94331 A8 1.90946 0.00000 -0.00016 0.00017 0.00001 1.90948 A9 1.89073 0.00001 0.00002 0.00011 0.00013 1.89086 A10 1.91948 0.00000 -0.00007 -0.00004 -0.00011 1.91937 A11 1.91932 0.00002 0.00012 0.00001 0.00014 1.91946 A12 1.88025 -0.00001 0.00005 -0.00024 -0.00019 1.88006 A13 2.17820 0.00003 0.00005 0.00007 0.00012 2.17832 A14 2.01607 -0.00002 0.00000 -0.00011 -0.00010 2.01596 A15 2.08876 -0.00001 -0.00005 0.00005 0.00000 2.08876 A16 2.12690 0.00002 0.00000 0.00006 0.00006 2.12695 A17 2.12624 -0.00001 -0.00002 -0.00002 -0.00004 2.12620 A18 2.03004 -0.00001 0.00002 -0.00004 -0.00001 2.03003 A19 2.12690 0.00002 0.00000 0.00006 0.00006 2.12695 A20 2.12624 -0.00001 -0.00002 -0.00002 -0.00004 2.12620 A21 2.03004 -0.00001 0.00002 -0.00004 -0.00001 2.03003 A22 2.17820 0.00003 0.00005 0.00007 0.00012 2.17832 A23 2.01607 -0.00002 0.00000 -0.00011 -0.00010 2.01596 A24 2.08876 -0.00001 -0.00005 0.00005 0.00000 2.08876 D1 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D2 -1.01627 -0.00001 -0.00017 0.00005 -0.00012 -1.01639 D3 1.02896 -0.00002 -0.00019 -0.00007 -0.00026 1.02869 D4 -1.02896 0.00002 0.00019 0.00007 0.00026 -1.02869 D5 1.09636 0.00001 0.00002 0.00012 0.00014 1.09651 D6 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D7 1.01627 0.00001 0.00017 -0.00005 0.00012 1.01639 D8 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D9 -1.09636 -0.00001 -0.00002 -0.00012 -0.00014 -1.09651 D10 -2.00060 0.00000 -0.00042 -0.00025 -0.00067 -2.00127 D11 1.12232 0.00001 -0.00012 0.00005 -0.00007 1.12225 D12 2.18676 -0.00001 -0.00055 -0.00038 -0.00093 2.18583 D13 -0.97350 0.00000 -0.00026 -0.00008 -0.00034 -0.97384 D14 0.11890 -0.00001 -0.00065 -0.00008 -0.00072 0.11817 D15 -3.04137 0.00000 -0.00035 0.00023 -0.00012 -3.04149 D16 2.00060 0.00000 0.00042 0.00025 0.00067 2.00127 D17 -1.12232 -0.00001 0.00012 -0.00005 0.00007 -1.12225 D18 -0.11890 0.00001 0.00065 0.00008 0.00072 -0.11817 D19 3.04137 0.00000 0.00035 -0.00023 0.00012 3.04149 D20 -2.18676 0.00001 0.00055 0.00038 0.00093 -2.18583 D21 0.97350 0.00000 0.00026 0.00008 0.00034 0.97384 D22 -3.12569 0.00000 -0.00029 0.00026 -0.00003 -3.12572 D23 0.02015 -0.00004 -0.00070 -0.00044 -0.00113 0.01902 D24 -0.00349 0.00001 0.00002 0.00057 0.00059 -0.00290 D25 -3.14084 -0.00003 -0.00039 -0.00012 -0.00051 -3.14135 D26 3.12569 0.00000 0.00029 -0.00026 0.00003 3.12572 D27 0.00349 -0.00001 -0.00002 -0.00057 -0.00059 0.00290 D28 -0.02015 0.00004 0.00070 0.00044 0.00113 -0.01902 D29 3.14084 0.00003 0.00039 0.00012 0.00051 3.14135 Item Value Threshold Converged? Maximum Force 0.000110 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.000697 0.001800 YES RMS Displacement 0.000235 0.001200 YES Predicted change in Energy=-1.327327D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5532 -DE/DX = -0.0001 ! ! R2 R(1,6) 1.5088 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0855 -DE/DX = 0.0 ! ! R4 R(1,14) 1.0847 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5088 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0847 -DE/DX = 0.0 ! ! R7 R(2,13) 1.0855 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3162 -DE/DX = 0.0 ! ! R9 R(3,9) 1.0769 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0734 -DE/DX = 0.0 ! ! R11 R(4,16) 1.0747 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3162 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0734 -DE/DX = 0.0 ! ! R14 R(5,15) 1.0747 -DE/DX = 0.0 ! ! R15 R(6,12) 1.0769 -DE/DX = 0.0 ! ! A1 A(2,1,6) 111.3427 -DE/DX = 0.0 ! ! A2 A(2,1,7) 108.3307 -DE/DX = 0.0 ! ! A3 A(2,1,14) 109.4043 -DE/DX = 0.0 ! ! A4 A(6,1,7) 109.9689 -DE/DX = 0.0 ! ! A5 A(6,1,14) 109.9779 -DE/DX = 0.0 ! ! A6 A(7,1,14) 107.7302 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.3427 -DE/DX = 0.0 ! ! A8 A(1,2,8) 109.4043 -DE/DX = 0.0 ! ! A9 A(1,2,13) 108.3307 -DE/DX = 0.0 ! ! A10 A(3,2,8) 109.9779 -DE/DX = 0.0 ! ! A11 A(3,2,13) 109.9689 -DE/DX = 0.0 ! ! A12 A(8,2,13) 107.7302 -DE/DX = 0.0 ! ! A13 A(2,3,4) 124.8019 -DE/DX = 0.0 ! ! A14 A(2,3,9) 115.5122 -DE/DX = 0.0 ! ! A15 A(4,3,9) 119.6774 -DE/DX = 0.0 ! ! A16 A(3,4,10) 121.8623 -DE/DX = 0.0 ! ! A17 A(3,4,16) 121.8246 -DE/DX = 0.0 ! ! A18 A(10,4,16) 116.3127 -DE/DX = 0.0 ! ! A19 A(6,5,11) 121.8623 -DE/DX = 0.0 ! ! A20 A(6,5,15) 121.8246 -DE/DX = 0.0 ! ! A21 A(11,5,15) 116.3127 -DE/DX = 0.0 ! ! A22 A(1,6,5) 124.8019 -DE/DX = 0.0 ! ! A23 A(1,6,12) 115.5122 -DE/DX = 0.0 ! ! A24 A(5,6,12) 119.6774 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -180.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -58.2281 -DE/DX = 0.0 ! ! D3 D(6,1,2,13) 58.955 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -58.955 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) 62.8169 -DE/DX = 0.0 ! ! D6 D(7,1,2,13) -180.0 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) 58.2281 -DE/DX = 0.0 ! ! D8 D(14,1,2,8) -180.0 -DE/DX = 0.0 ! ! D9 D(14,1,2,13) -62.8169 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) -114.6261 -DE/DX = 0.0 ! ! D11 D(2,1,6,12) 64.3041 -DE/DX = 0.0 ! ! D12 D(7,1,6,5) 125.2923 -DE/DX = 0.0 ! ! D13 D(7,1,6,12) -55.7775 -DE/DX = 0.0 ! ! D14 D(14,1,6,5) 6.8122 -DE/DX = 0.0 ! ! D15 D(14,1,6,12) -174.2576 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 114.6261 -DE/DX = 0.0 ! ! D17 D(1,2,3,9) -64.3041 -DE/DX = 0.0 ! ! D18 D(8,2,3,4) -6.8122 -DE/DX = 0.0 ! ! D19 D(8,2,3,9) 174.2576 -DE/DX = 0.0 ! ! D20 D(13,2,3,4) -125.2923 -DE/DX = 0.0 ! ! D21 D(13,2,3,9) 55.7775 -DE/DX = 0.0 ! ! D22 D(2,3,4,10) -179.0888 -DE/DX = 0.0 ! ! D23 D(2,3,4,16) 1.1545 -DE/DX = 0.0 ! ! D24 D(9,3,4,10) -0.2001 -DE/DX = 0.0 ! ! D25 D(9,3,4,16) -179.9568 -DE/DX = 0.0 ! ! D26 D(11,5,6,1) 179.0888 -DE/DX = 0.0 ! ! D27 D(11,5,6,12) 0.2001 -DE/DX = 0.0 ! ! D28 D(15,5,6,1) -1.1545 -DE/DX = 0.0 ! ! D29 D(15,5,6,12) 179.9568 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.456070 -0.685454 0.717476 2 6 0 0.648886 -1.022674 -0.320640 3 6 0 1.793768 -0.043091 -0.241824 4 6 0 3.019972 -0.348761 0.126019 5 6 0 -2.827156 -1.359367 0.270817 6 6 0 -1.600952 -1.665037 0.638659 7 1 0 -0.013203 -0.711773 1.708174 8 1 0 1.010802 -2.030453 -0.147245 9 1 0 1.551421 0.975027 -0.495796 10 1 0 3.796488 0.390373 0.179083 11 1 0 -3.603672 -2.098500 0.217753 12 1 0 -1.358605 -2.683154 0.892632 13 1 0 0.206018 -0.996355 -1.311338 14 1 0 -0.817986 0.322325 0.544080 15 1 0 -3.106999 -0.354921 0.010676 16 1 0 3.299815 -1.353207 0.386160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553167 0.000000 3 C 2.528766 1.508824 0.000000 4 C 3.542041 2.505137 1.316176 0.000000 5 C 2.505137 3.542041 4.832011 5.935588 0.000000 6 C 1.508824 2.528766 3.863947 4.832011 1.316176 7 H 1.085498 2.156642 2.741308 3.440224 3.225478 8 H 2.169902 1.084743 2.138128 2.634298 3.918553 9 H 2.873890 2.199103 1.076939 2.072610 5.020859 10 H 4.419448 3.486233 2.091875 1.073365 6.851472 11 H 3.486233 4.419448 5.793814 6.851472 1.073365 12 H 2.199103 2.873890 4.265488 5.020859 2.072610 13 H 2.156642 1.085498 2.138580 3.225478 3.440224 14 H 1.084743 2.169902 2.751805 3.918553 2.634298 15 H 2.763375 3.829143 4.917165 6.128060 1.074661 16 H 3.829143 2.763375 2.092593 1.074661 6.128060 6 7 8 9 10 6 C 0.000000 7 H 2.138580 0.000000 8 H 2.751806 2.496013 0.000000 9 H 4.265488 3.186036 3.073543 0.000000 10 H 5.793814 4.250481 3.704988 2.416114 0.000000 11 H 2.091875 4.127450 4.629387 6.044064 7.807583 12 H 1.076939 2.522214 2.668605 4.876297 6.044064 13 H 2.741308 3.040805 1.752754 2.522214 4.127450 14 H 2.138128 1.752754 3.059078 2.668605 4.629387 15 H 2.092593 3.546889 4.448441 4.870950 6.945643 16 H 4.917165 3.624258 2.445969 3.042269 1.824729 11 12 13 14 15 11 H 0.000000 12 H 2.416114 0.000000 13 H 4.250481 3.186036 0.000000 14 H 3.704988 3.073543 2.496013 0.000000 15 H 1.824729 3.042269 3.624258 2.445969 0.000000 16 H 6.945643 4.870950 3.546889 4.448441 6.494985 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.543920 -0.169428 -0.527757 2 6 0 0.543920 0.169428 0.527757 3 6 0 1.870168 -0.454291 0.169159 4 6 0 2.956062 0.219074 -0.146646 5 6 0 -2.956062 -0.219074 0.146646 6 6 0 -1.870168 0.454291 -0.169159 7 1 0 -0.209849 0.198908 -1.492656 8 1 0 0.649299 1.246365 0.603716 9 1 0 1.890325 -1.531032 0.164872 10 1 0 3.872670 -0.274326 -0.408369 11 1 0 -3.872670 0.274326 0.408369 12 1 0 -1.890325 1.531032 -0.164872 13 1 0 0.209849 -0.198908 1.492656 14 1 0 -0.649299 -1.246365 -0.603717 15 1 0 -2.974818 -1.293553 0.152921 16 1 0 2.974818 1.293553 -0.152920 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8983013 1.3639932 1.3467955 ********************************************************************** 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 -- -11.17276 -11.17255 -11.16818 -11.16798 -11.15786 Alpha occ. eigenvalues -- -11.15786 -1.09908 -1.05402 -0.97639 -0.86633 Alpha occ. eigenvalues -- -0.76231 -0.75261 -0.65916 -0.63805 -0.61327 Alpha occ. eigenvalues -- -0.56626 -0.56533 -0.52791 -0.49671 -0.48261 Alpha occ. eigenvalues -- -0.46369 -0.37255 -0.35293 Alpha virt. eigenvalues -- 0.18366 0.19664 0.28202 0.28623 0.30479 Alpha virt. eigenvalues -- 0.32311 0.33425 0.34217 0.37390 0.37415 Alpha virt. eigenvalues -- 0.37828 0.39229 0.43776 0.51320 0.53019 Alpha virt. eigenvalues -- 0.60379 0.60431 0.85535 0.90365 0.92869 Alpha virt. eigenvalues -- 0.94058 0.98696 0.99993 1.01556 1.01849 Alpha virt. eigenvalues -- 1.09462 1.10502 1.11891 1.12369 1.12447 Alpha virt. eigenvalues -- 1.19319 1.21508 1.27305 1.30313 1.33137 Alpha virt. eigenvalues -- 1.36149 1.36852 1.39495 1.39599 1.42236 Alpha virt. eigenvalues -- 1.43024 1.46181 1.62118 1.66281 1.72141 Alpha virt. eigenvalues -- 1.76263 1.81110 1.98568 2.16370 2.22782 Alpha virt. eigenvalues -- 2.52939 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.462845 0.234723 -0.082152 0.000756 -0.080130 0.273799 2 C 0.234723 5.462845 0.273799 -0.080130 0.000756 -0.082152 3 C -0.082152 0.273799 5.268918 0.544539 -0.000055 0.004458 4 C 0.000756 -0.080130 0.544539 5.195600 0.000000 -0.000055 5 C -0.080130 0.000756 -0.000055 0.000000 5.195600 0.544539 6 C 0.273799 -0.082152 0.004458 -0.000055 0.544539 5.268918 7 H 0.382627 -0.049128 0.000962 0.000921 0.000956 -0.045537 8 H -0.043475 0.391660 -0.049618 0.001782 0.000182 -0.000101 9 H -0.000138 -0.040138 0.398249 -0.040978 0.000002 -0.000032 10 H -0.000070 0.002628 -0.051146 0.396011 0.000000 0.000001 11 H 0.002628 -0.000070 0.000001 0.000000 0.396011 -0.051146 12 H -0.040138 -0.000138 -0.000032 0.000002 -0.040978 0.398249 13 H -0.049128 0.382627 -0.045537 0.000956 0.000921 0.000962 14 H 0.391660 -0.043475 -0.000101 0.000182 0.001782 -0.049618 15 H -0.001949 0.000056 -0.000001 0.000000 0.399803 -0.054800 16 H 0.000056 -0.001949 -0.054800 0.399803 0.000000 -0.000001 7 8 9 10 11 12 1 C 0.382627 -0.043475 -0.000138 -0.000070 0.002628 -0.040138 2 C -0.049128 0.391660 -0.040138 0.002628 -0.000070 -0.000138 3 C 0.000962 -0.049618 0.398249 -0.051146 0.000001 -0.000032 4 C 0.000921 0.001782 -0.040978 0.396011 0.000000 0.000002 5 C 0.000956 0.000182 0.000002 0.000000 0.396011 -0.040978 6 C -0.045537 -0.000101 -0.000032 0.000001 -0.051146 0.398249 7 H 0.501005 -0.001042 0.000209 -0.000010 -0.000059 -0.000554 8 H -0.001042 0.499209 0.002210 0.000055 0.000000 0.001402 9 H 0.000209 0.002210 0.459279 -0.002115 0.000000 0.000000 10 H -0.000010 0.000055 -0.002115 0.466157 0.000000 0.000000 11 H -0.000059 0.000000 0.000000 0.000000 0.466157 -0.002115 12 H -0.000554 0.001402 0.000000 0.000000 -0.002115 0.459279 13 H 0.003368 -0.022558 -0.000554 -0.000059 -0.000010 0.000209 14 H -0.022558 0.002810 0.001402 0.000000 0.000055 0.002210 15 H 0.000058 0.000003 0.000000 0.000000 -0.021665 0.002309 16 H 0.000062 0.002262 0.002309 -0.021665 0.000000 0.000000 13 14 15 16 1 C -0.049128 0.391660 -0.001949 0.000056 2 C 0.382627 -0.043475 0.000056 -0.001949 3 C -0.045537 -0.000101 -0.000001 -0.054800 4 C 0.000956 0.000182 0.000000 0.399803 5 C 0.000921 0.001782 0.399803 0.000000 6 C 0.000962 -0.049618 -0.054800 -0.000001 7 H 0.003368 -0.022558 0.000058 0.000062 8 H -0.022558 0.002810 0.000003 0.002262 9 H -0.000554 0.001402 0.000000 0.002309 10 H -0.000059 0.000000 0.000000 -0.021665 11 H -0.000010 0.000055 -0.021665 0.000000 12 H 0.000209 0.002210 0.002309 0.000000 13 H 0.501005 -0.001042 0.000062 0.000058 14 H -0.001042 0.499209 0.002262 0.000003 15 H 0.000062 0.002262 0.469523 0.000000 16 H 0.000058 0.000003 0.000000 0.469523 Mulliken atomic charges: 1 1 C -0.451915 2 C -0.451915 3 C -0.207483 4 C -0.419389 5 C -0.419389 6 C -0.207483 7 H 0.228722 8 H 0.215218 9 H 0.220296 10 H 0.210213 11 H 0.210213 12 H 0.220296 13 H 0.228722 14 H 0.215218 15 H 0.204340 16 H 0.204340 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.007975 2 C -0.007975 3 C 0.012812 4 C -0.004837 5 C -0.004837 6 C 0.012812 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 910.1983 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.9007 YY= -36.1926 ZZ= -42.0936 XY= 0.0385 XZ= -1.6263 YZ= -0.2346 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1616 YY= 2.8697 ZZ= -3.0313 XY= 0.0385 XZ= -1.6263 YZ= -0.2346 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1018.0614 YYYY= -93.2270 ZZZZ= -87.8645 XXXY= -3.8764 XXXZ= -36.2285 YYYX= 1.7138 YYYZ= -0.1118 ZZZX= -1.0237 ZZZY= -1.3293 XXYY= -183.1788 XXZZ= -217.8676 YYZZ= -33.4110 XXYZ= 1.2676 YYXZ= -0.6122 ZZXY= 0.2016 N-N= 2.130951843307D+02 E-N=-9.643653178135D+02 KE= 2.312827046545D+02 1|1|UNPC-CHWS-LAP70|FOpt|RHF|3-21G|C6H10|AHL10|26-Nov-2012|0||# opt hf /3-21g geom=connectivity||Title Card Required||0,1|C,-0.4560701288,-0. 6854541306,0.7174756154|C,0.6488858502,-1.0226736787,-0.3206401878|C,1 .7937681084,-0.0430905007,-0.2418237198|C,3.0199721325,-0.3487611996,0 .1260187739|C,-2.8271564117,-1.359366591,0.2708166173|C,-1.6009523948, -1.6650372977,0.6386591277|H,-0.0132027353,-0.7117725728,1.7081737265| H,1.0108017501,-2.030452806,-0.147245025|H,1.5514210861,0.9750265989,- 0.4957962345|H,3.7964880596,0.3903727041,0.1790825197|H,-3.6036723308, -2.0985004988,0.217752809|H,-1.3586053867,-2.6831543956,0.8926316626|H ,0.206018449,-0.9963552541,-1.3113382955|H,-0.8179860224,0.3223249999, 0.5440804598|H,-3.1069992559,-0.3549211204,0.010675511|H,3.2998150103, -1.3532066867,0.3861597798||Version=EM64W-G09RevC.01|State=1-A|HF=-231 .6925352|RMSD=3.163e-009|RMSF=4.313e-005|Dipole=0.,0.,0.|Quadrupole=0. 3245741,1.7929164,-2.1174906,-0.1931053,1.2252813,-0.935702|PG=C01 [X( C6H10)]||@ MISERY NO LONGER LOVES COMPANY. NOWADAYS IT INSISTS ON IT. -- BAKER'S LAW Job cpu time: 0 days 0 hours 0 minutes 42.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 26 14:45:06 2012.