Entering Link 1 = C:\G09W\l1.exe PID= 2772. 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 07-Feb-2013 ****************************************** %chk=H:\homework\lab\3rd year\Computational\Mod 3\chairbernyircnormalminimisatio n.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; ----------------------- chairberny irc analysis ----------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -0.73097 1.08948 0.26239 C -1.51901 -0.07716 -0.27769 H -1.20721 2.01746 -0.04271 H -0.72611 1.06594 1.34701 H -1.61519 -0.10961 -1.35026 C -2.06595 -1.02347 0.45494 H -1.98666 -1.02862 1.52696 H -2.61298 -1.83521 0.01463 C 0.73014 1.09004 -0.26239 C 1.51907 -0.07599 0.27769 H 1.20566 2.01839 0.0427 H 0.72529 1.06649 -1.34701 H 1.61528 -0.10837 1.35026 C 2.06673 -1.02189 -0.45494 H 1.98745 -1.0271 -1.52696 H 2.61438 -1.83321 -0.01462 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5079 estimate D2E/DX2 ! ! R2 R(1,3) 1.0868 estimate D2E/DX2 ! ! R3 R(1,4) 1.0849 estimate D2E/DX2 ! ! R4 R(1,9) 1.5525 estimate D2E/DX2 ! ! R5 R(2,5) 1.0774 estimate D2E/DX2 ! ! R6 R(2,6) 1.3158 estimate D2E/DX2 ! ! R7 R(6,7) 1.075 estimate D2E/DX2 ! ! R8 R(6,8) 1.0733 estimate D2E/DX2 ! ! R9 R(9,10) 1.5079 estimate D2E/DX2 ! ! R10 R(9,11) 1.0868 estimate D2E/DX2 ! ! R11 R(9,12) 1.0849 estimate D2E/DX2 ! ! R12 R(10,13) 1.0774 estimate D2E/DX2 ! ! R13 R(10,14) 1.3158 estimate D2E/DX2 ! ! R14 R(14,15) 1.075 estimate D2E/DX2 ! ! R15 R(14,16) 1.0733 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.3343 estimate D2E/DX2 ! ! A2 A(2,1,4) 110.0989 estimate D2E/DX2 ! ! A3 A(2,1,9) 111.7807 estimate D2E/DX2 ! ! A4 A(3,1,4) 107.5276 estimate D2E/DX2 ! ! A5 A(3,1,9) 108.4946 estimate D2E/DX2 ! ! A6 A(4,1,9) 109.4956 estimate D2E/DX2 ! ! A7 A(1,2,5) 115.2484 estimate D2E/DX2 ! ! A8 A(1,2,6) 125.0449 estimate D2E/DX2 ! ! A9 A(5,2,6) 119.7052 estimate D2E/DX2 ! ! A10 A(2,6,7) 121.8742 estimate D2E/DX2 ! ! A11 A(2,6,8) 121.8254 estimate D2E/DX2 ! ! A12 A(7,6,8) 116.3 estimate D2E/DX2 ! ! A13 A(1,9,10) 111.7807 estimate D2E/DX2 ! ! A14 A(1,9,11) 108.4946 estimate D2E/DX2 ! ! A15 A(1,9,12) 109.4956 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.3343 estimate D2E/DX2 ! ! A17 A(10,9,12) 110.0989 estimate D2E/DX2 ! ! A18 A(11,9,12) 107.5276 estimate D2E/DX2 ! ! A19 A(9,10,13) 115.2484 estimate D2E/DX2 ! ! A20 A(9,10,14) 125.0449 estimate D2E/DX2 ! ! A21 A(13,10,14) 119.7052 estimate D2E/DX2 ! ! A22 A(10,14,15) 121.8742 estimate D2E/DX2 ! ! A23 A(10,14,16) 121.8254 estimate D2E/DX2 ! ! A24 A(15,14,16) 116.3 estimate D2E/DX2 ! ! D1 D(3,1,2,5) 59.4261 estimate D2E/DX2 ! ! D2 D(3,1,2,6) -121.0242 estimate D2E/DX2 ! ! D3 D(4,1,2,5) 177.3472 estimate D2E/DX2 ! ! D4 D(4,1,2,6) -3.1031 estimate D2E/DX2 ! ! D5 D(9,1,2,5) -60.7207 estimate D2E/DX2 ! ! D6 D(9,1,2,6) 118.8289 estimate D2E/DX2 ! ! D7 D(2,1,9,10) -67.1945 estimate D2E/DX2 ! ! D8 D(2,1,9,11) 172.1681 estimate D2E/DX2 ! ! D9 D(2,1,9,12) 55.0837 estimate D2E/DX2 ! ! D10 D(3,1,9,10) 172.1681 estimate D2E/DX2 ! ! D11 D(3,1,9,11) 51.5306 estimate D2E/DX2 ! ! D12 D(3,1,9,12) -65.5537 estimate D2E/DX2 ! ! D13 D(4,1,9,10) 55.0837 estimate D2E/DX2 ! ! D14 D(4,1,9,11) -65.5537 estimate D2E/DX2 ! ! D15 D(4,1,9,12) 177.3619 estimate D2E/DX2 ! ! D16 D(1,2,6,7) 0.1018 estimate D2E/DX2 ! ! D17 D(1,2,6,8) -179.6633 estimate D2E/DX2 ! ! D18 D(5,2,6,7) 179.6328 estimate D2E/DX2 ! ! D19 D(5,2,6,8) -0.1323 estimate D2E/DX2 ! ! D20 D(1,9,10,13) -60.7207 estimate D2E/DX2 ! ! D21 D(1,9,10,14) 118.8289 estimate D2E/DX2 ! ! D22 D(11,9,10,13) 59.4261 estimate D2E/DX2 ! ! D23 D(11,9,10,14) -121.0242 estimate D2E/DX2 ! ! D24 D(12,9,10,13) 177.3472 estimate D2E/DX2 ! ! D25 D(12,9,10,14) -3.1031 estimate D2E/DX2 ! ! D26 D(9,10,14,15) 0.1018 estimate D2E/DX2 ! ! D27 D(9,10,14,16) -179.6633 estimate D2E/DX2 ! ! D28 D(13,10,14,15) 179.6328 estimate D2E/DX2 ! ! D29 D(13,10,14,16) -0.1323 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 -0.730972 1.089477 0.262392 2 6 0 -1.519014 -0.077156 -0.277695 3 1 0 -1.207207 2.017463 -0.042708 4 1 0 -0.726109 1.065938 1.347013 5 1 0 -1.615192 -0.109612 -1.350262 6 6 0 -2.065947 -1.023469 0.454941 7 1 0 -1.986664 -1.028624 1.526959 8 1 0 -2.612979 -1.835211 0.014626 9 6 0 0.730137 1.090036 -0.262394 10 6 0 1.519072 -0.075992 0.277695 11 1 0 1.205662 2.018386 0.042704 12 1 0 0.725293 1.066492 -1.347015 13 1 0 1.615276 -0.108374 1.350262 14 6 0 2.066730 -1.021888 -0.454939 15 1 0 1.987451 -1.027105 -1.526957 16 1 0 2.614383 -1.833211 -0.014623 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507891 0.000000 3 H 1.086758 2.130697 0.000000 4 H 1.084887 2.138933 1.751621 0.000000 5 H 2.195522 1.077360 2.529940 3.073708 0.000000 6 C 2.506747 1.315827 3.198806 2.637534 2.072938 7 H 2.768076 2.093027 3.514264 2.451238 3.043185 8 H 3.486709 2.091165 4.101534 3.708396 2.415821 9 C 1.552495 2.534019 2.159094 2.170582 2.850120 10 C 2.534019 3.088434 3.452218 2.736473 3.531995 11 H 2.159094 3.452218 2.414381 2.517959 3.798151 12 H 2.170582 2.736473 2.517959 3.060123 2.619370 13 H 2.850120 3.531995 3.798151 2.619370 4.210553 14 C 3.577648 3.712343 4.486229 3.925048 3.897487 15 H 3.882205 3.841661 4.655989 4.472577 3.721835 16 H 4.450869 4.498656 5.425221 4.627959 4.758575 6 7 8 9 10 6 C 0.000000 7 H 1.074958 0.000000 8 H 1.073334 1.824830 0.000000 9 C 3.577648 3.882205 4.450869 0.000000 10 C 3.712343 3.841661 4.498656 1.507891 0.000000 11 H 4.486229 4.655989 5.425221 1.086758 2.130697 12 H 3.925048 4.472577 4.627959 1.084887 2.138933 13 H 3.897487 3.721835 4.758574 2.195522 1.077360 14 C 4.231655 4.511981 4.773014 2.506747 1.315827 15 H 4.511981 5.011986 4.918686 2.768076 2.093027 16 H 4.773014 4.918686 5.227444 3.486709 2.091165 11 12 13 14 15 11 H 0.000000 12 H 1.751621 0.000000 13 H 2.529940 3.073708 0.000000 14 C 3.198806 2.637534 2.072938 0.000000 15 H 3.514264 2.451238 3.043185 1.074958 0.000000 16 H 4.101534 3.708396 2.415821 1.073334 1.824830 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.155480 0.760517 1.087318 2 6 0 0.491576 1.463885 -0.079013 3 1 0 0.214392 1.188000 2.015486 4 1 0 -1.229698 0.910456 1.063776 5 1 0 1.566896 1.406068 -0.111432 6 6 0 -0.155480 2.110107 -1.025118 7 1 0 -1.227843 2.184583 -1.030303 8 1 0 0.358420 2.589030 -1.836650 9 6 0 0.155480 -0.760517 1.087318 10 6 0 -0.491576 -1.463885 -0.079013 11 1 0 -0.214392 -1.188000 2.015486 12 1 0 1.229698 -0.910456 1.063776 13 1 0 -1.566896 -1.406068 -0.111432 14 6 0 0.155480 -2.110107 -1.025118 15 1 0 1.227843 -2.184583 -1.030303 16 1 0 -0.358420 -2.589030 -1.836650 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5324550 2.2749276 1.8234311 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 219.2361043767 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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 (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) 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=4687432. SCF Done: E(RHF) = -231.691578632 A.U. after 11 cycles Convg = 0.4440D-08 -V/T = 2.0018 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16956 -11.16932 -11.16858 -11.16838 -11.15421 Alpha occ. eigenvalues -- -11.15420 -1.09879 -1.04754 -0.97663 -0.86529 Alpha occ. eigenvalues -- -0.75725 -0.75501 -0.64811 -0.63606 -0.60050 Alpha occ. eigenvalues -- -0.59508 -0.55595 -0.51982 -0.50201 -0.47245 Alpha occ. eigenvalues -- -0.46663 -0.36019 -0.35703 Alpha virt. eigenvalues -- 0.19225 0.19375 0.28429 0.28987 0.30611 Alpha virt. eigenvalues -- 0.32734 0.33149 0.35858 0.36339 0.37605 Alpha virt. eigenvalues -- 0.38446 0.38618 0.43687 0.50320 0.52774 Alpha virt. eigenvalues -- 0.59479 0.61904 0.84928 0.89770 0.93256 Alpha virt. eigenvalues -- 0.94327 0.95040 1.01877 1.02723 1.05435 Alpha virt. eigenvalues -- 1.08895 1.09175 1.11825 1.12264 1.14754 Alpha virt. eigenvalues -- 1.19776 1.22825 1.28143 1.30643 1.34600 Alpha virt. eigenvalues -- 1.34963 1.37097 1.40117 1.40354 1.44198 Alpha virt. eigenvalues -- 1.46271 1.48948 1.62490 1.62996 1.66647 Alpha virt. eigenvalues -- 1.71652 1.77847 1.97616 2.18221 2.27663 Alpha virt. eigenvalues -- 2.48299 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.459647 0.268847 0.387635 0.391173 -0.041344 -0.078620 2 C 0.268847 5.267898 -0.048454 -0.049949 0.398272 0.548311 3 H 0.387635 -0.048454 0.504489 -0.023300 -0.000442 0.000915 4 H 0.391173 -0.049949 -0.023300 0.500304 0.002264 0.001886 5 H -0.041344 0.398272 -0.000442 0.002264 0.462424 -0.040426 6 C -0.078620 0.548311 0.000915 0.001886 -0.040426 5.185860 7 H -0.002003 -0.054758 0.000067 0.002350 0.002328 0.399826 8 H 0.002621 -0.051179 -0.000063 0.000054 -0.002170 0.396277 9 C 0.246643 -0.091710 -0.044728 -0.041275 -0.000211 0.000742 10 C -0.091710 0.001074 0.003914 -0.001502 0.000144 0.000819 11 H -0.044728 0.003914 -0.001539 -0.000988 -0.000032 -0.000048 12 H -0.041275 -0.001502 -0.000988 0.002894 0.001932 0.000118 13 H -0.000211 0.000144 -0.000032 0.001932 0.000013 0.000025 14 C 0.000742 0.000819 -0.000048 0.000118 0.000025 -0.000011 15 H -0.000006 0.000060 0.000000 0.000006 0.000032 0.000002 16 H -0.000071 0.000007 0.000001 0.000000 0.000000 0.000009 7 8 9 10 11 12 1 C -0.002003 0.002621 0.246643 -0.091710 -0.044728 -0.041275 2 C -0.054758 -0.051179 -0.091710 0.001074 0.003914 -0.001502 3 H 0.000067 -0.000063 -0.044728 0.003914 -0.001539 -0.000988 4 H 0.002350 0.000054 -0.041275 -0.001502 -0.000988 0.002894 5 H 0.002328 -0.002170 -0.000211 0.000144 -0.000032 0.001932 6 C 0.399826 0.396277 0.000742 0.000819 -0.000048 0.000118 7 H 0.471515 -0.021811 -0.000006 0.000060 0.000000 0.000006 8 H -0.021811 0.467700 -0.000071 0.000007 0.000001 0.000000 9 C -0.000006 -0.000071 5.459647 0.268847 0.387635 0.391173 10 C 0.000060 0.000007 0.268847 5.267898 -0.048454 -0.049949 11 H 0.000000 0.000001 0.387635 -0.048454 0.504489 -0.023300 12 H 0.000006 0.000000 0.391173 -0.049949 -0.023300 0.500304 13 H 0.000032 0.000000 -0.041344 0.398272 -0.000442 0.002264 14 C 0.000002 0.000009 -0.078620 0.548311 0.000915 0.001886 15 H 0.000000 0.000000 -0.002003 -0.054758 0.000067 0.002350 16 H 0.000000 0.000000 0.002621 -0.051179 -0.000063 0.000054 13 14 15 16 1 C -0.000211 0.000742 -0.000006 -0.000071 2 C 0.000144 0.000819 0.000060 0.000007 3 H -0.000032 -0.000048 0.000000 0.000001 4 H 0.001932 0.000118 0.000006 0.000000 5 H 0.000013 0.000025 0.000032 0.000000 6 C 0.000025 -0.000011 0.000002 0.000009 7 H 0.000032 0.000002 0.000000 0.000000 8 H 0.000000 0.000009 0.000000 0.000000 9 C -0.041344 -0.078620 -0.002003 0.002621 10 C 0.398272 0.548311 -0.054758 -0.051179 11 H -0.000442 0.000915 0.000067 -0.000063 12 H 0.002264 0.001886 0.002350 0.000054 13 H 0.462424 -0.040426 0.002328 -0.002170 14 C -0.040426 5.185860 0.399826 0.396277 15 H 0.002328 0.399826 0.471515 -0.021811 16 H -0.002170 0.396277 -0.021811 0.467700 Mulliken atomic charges: 1 1 C -0.457339 2 C -0.191793 3 H 0.222573 4 H 0.214034 5 H 0.217191 6 C -0.415684 7 H 0.202393 8 H 0.208624 9 C -0.457339 10 C -0.191793 11 H 0.222573 12 H 0.214034 13 H 0.217191 14 C -0.415684 15 H 0.202393 16 H 0.208624 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.020731 2 C 0.025398 6 C -0.004667 9 C -0.020731 10 C 0.025398 14 C -0.004667 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 723.6861 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.3630 Tot= 0.3630 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.2692 YY= -41.9998 ZZ= -38.1957 XY= -0.2290 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5524 YY= -3.1782 ZZ= 0.6258 XY= -0.2290 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.8835 XYY= 0.0000 XXY= 0.0000 XXZ= -0.9473 XZZ= 0.0000 YZZ= 0.0000 YYZ= -7.7098 XYZ= -0.0218 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -93.8625 YYYY= -688.2441 ZZZZ= -258.8110 XXXY= -7.9227 XXXZ= 0.0000 YYYX= -10.0190 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -116.6856 XXZZ= -61.1645 YYZZ= -133.5826 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 1.3564 N-N= 2.192361043767D+02 E-N=-9.767335130477D+02 KE= 2.312753286224D+02 Symmetry A KE= 1.166859070086D+02 Symmetry B KE= 1.145894216138D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000016936 0.000000161 -0.000031444 2 6 -0.000154453 -0.000370466 0.000099153 3 1 0.000015136 -0.000029921 -0.000000434 4 1 -0.000009141 0.000001694 -0.000039900 5 1 0.000028381 -0.000064001 0.000328667 6 6 -0.000027969 0.000378242 0.000027561 7 1 -0.000039752 0.000076297 -0.000340094 8 1 -0.000012402 0.000007910 0.000029098 9 6 0.000016936 0.000000175 0.000031444 10 6 0.000154737 -0.000370348 -0.000099153 11 1 -0.000015113 -0.000029933 0.000000434 12 1 0.000009140 0.000001701 0.000039900 13 1 -0.000028332 -0.000064023 -0.000328667 14 6 0.000027679 0.000378263 -0.000027562 15 1 0.000039693 0.000076327 0.000340094 16 1 0.000012396 0.000007920 -0.000029098 ------------------------------------------------------------------- Cartesian Forces: Max 0.000378263 RMS 0.000152298 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000773207 RMS 0.000213963 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 -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00662 0.00662 0.01728 0.01728 Eigenvalues --- 0.03202 0.03202 0.03202 0.03202 0.04154 Eigenvalues --- 0.04154 0.05428 0.05428 0.09183 0.09183 Eigenvalues --- 0.12730 0.12730 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21960 0.21960 Eigenvalues --- 0.22000 0.22000 0.27440 0.31563 0.31563 Eigenvalues --- 0.35190 0.35190 0.35410 0.35410 0.36315 Eigenvalues --- 0.36315 0.36610 0.36610 0.36812 0.36812 Eigenvalues --- 0.62983 0.62983 RFO step: Lambda=-5.24027792D-05 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02653351 RMS(Int)= 0.00022639 Iteration 2 RMS(Cart)= 0.00033155 RMS(Int)= 0.00000217 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000217 ClnCor: largest displacement from symmetrization is 1.23D-09 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84950 0.00003 0.00000 0.00011 0.00011 2.84961 R2 2.05368 -0.00003 0.00000 -0.00009 -0.00009 2.05358 R3 2.05014 -0.00004 0.00000 -0.00011 -0.00011 2.05003 R4 2.93379 0.00023 0.00000 0.00083 0.00083 2.93462 R5 2.03592 -0.00033 0.00000 -0.00090 -0.00090 2.03501 R6 2.48655 -0.00046 0.00000 -0.00073 -0.00073 2.48583 R7 2.03138 -0.00034 0.00000 -0.00094 -0.00094 2.03044 R8 2.02831 -0.00001 0.00000 -0.00003 -0.00003 2.02828 R9 2.84950 0.00003 0.00000 0.00011 0.00011 2.84961 R10 2.05368 -0.00003 0.00000 -0.00009 -0.00009 2.05358 R11 2.05014 -0.00004 0.00000 -0.00011 -0.00011 2.05003 R12 2.03592 -0.00033 0.00000 -0.00090 -0.00090 2.03501 R13 2.48655 -0.00046 0.00000 -0.00073 -0.00073 2.48583 R14 2.03138 -0.00034 0.00000 -0.00094 -0.00094 2.03044 R15 2.02831 -0.00001 0.00000 -0.00003 -0.00003 2.02828 A1 1.90824 -0.00018 0.00000 -0.00102 -0.00102 1.90722 A2 1.92159 -0.00029 0.00000 -0.00070 -0.00070 1.92088 A3 1.95094 0.00077 0.00000 0.00386 0.00386 1.95480 A4 1.87671 0.00010 0.00000 -0.00068 -0.00068 1.87603 A5 1.89359 -0.00035 0.00000 -0.00239 -0.00238 1.89120 A6 1.91106 -0.00008 0.00000 0.00073 0.00072 1.91178 A7 2.01146 0.00009 0.00000 0.00053 0.00053 2.01199 A8 2.18245 -0.00005 0.00000 -0.00024 -0.00024 2.18220 A9 2.08925 -0.00004 0.00000 -0.00025 -0.00026 2.08899 A10 2.12711 -0.00009 0.00000 -0.00057 -0.00057 2.12653 A11 2.12625 0.00007 0.00000 0.00045 0.00045 2.12671 A12 2.02982 0.00002 0.00000 0.00013 0.00013 2.02995 A13 1.95094 0.00077 0.00000 0.00386 0.00386 1.95480 A14 1.89359 -0.00035 0.00000 -0.00239 -0.00238 1.89120 A15 1.91106 -0.00008 0.00000 0.00073 0.00072 1.91178 A16 1.90824 -0.00018 0.00000 -0.00102 -0.00102 1.90722 A17 1.92159 -0.00029 0.00000 -0.00070 -0.00070 1.92088 A18 1.87671 0.00010 0.00000 -0.00068 -0.00068 1.87603 A19 2.01146 0.00009 0.00000 0.00053 0.00053 2.01199 A20 2.18245 -0.00005 0.00000 -0.00024 -0.00024 2.18220 A21 2.08925 -0.00004 0.00000 -0.00025 -0.00026 2.08899 A22 2.12711 -0.00009 0.00000 -0.00057 -0.00057 2.12653 A23 2.12625 0.00007 0.00000 0.00045 0.00045 2.12671 A24 2.02982 0.00002 0.00000 0.00013 0.00013 2.02995 D1 1.03718 0.00011 0.00000 0.01638 0.01638 1.05356 D2 -2.11227 0.00022 0.00000 0.02269 0.02269 -2.08958 D3 3.09529 -0.00005 0.00000 0.01452 0.01452 3.10982 D4 -0.05416 0.00006 0.00000 0.02083 0.02083 -0.03333 D5 -1.05978 0.00016 0.00000 0.01759 0.01758 -1.04219 D6 2.07396 0.00027 0.00000 0.02389 0.02390 2.09785 D7 -1.17276 0.00001 0.00000 0.01511 0.01511 -1.15766 D8 3.00490 -0.00003 0.00000 0.01555 0.01555 3.02045 D9 0.96139 0.00009 0.00000 0.01732 0.01732 0.97871 D10 3.00490 -0.00003 0.00000 0.01555 0.01555 3.02045 D11 0.89938 -0.00006 0.00000 0.01599 0.01599 0.91537 D12 -1.14413 0.00006 0.00000 0.01776 0.01776 -1.12637 D13 0.96139 0.00009 0.00000 0.01732 0.01732 0.97871 D14 -1.14413 0.00006 0.00000 0.01776 0.01776 -1.12637 D15 3.09555 0.00018 0.00000 0.01953 0.01953 3.11508 D16 0.00178 -0.00001 0.00000 -0.00188 -0.00188 -0.00010 D17 -3.13572 -0.00007 0.00000 -0.00373 -0.00373 -3.13944 D18 3.13518 0.00010 0.00000 0.00469 0.00469 3.13988 D19 -0.00231 0.00004 0.00000 0.00285 0.00284 0.00054 D20 -1.05978 0.00016 0.00000 0.01759 0.01758 -1.04219 D21 2.07396 0.00027 0.00000 0.02389 0.02390 2.09785 D22 1.03718 0.00011 0.00000 0.01638 0.01638 1.05356 D23 -2.11227 0.00022 0.00000 0.02269 0.02269 -2.08958 D24 3.09529 -0.00005 0.00000 0.01452 0.01452 3.10982 D25 -0.05416 0.00006 0.00000 0.02083 0.02083 -0.03333 D26 0.00178 -0.00001 0.00000 -0.00188 -0.00188 -0.00010 D27 -3.13572 -0.00007 0.00000 -0.00373 -0.00373 -3.13944 D28 3.13518 0.00010 0.00000 0.00469 0.00469 3.13988 D29 -0.00231 0.00004 0.00000 0.00285 0.00284 0.00054 Item Value Threshold Converged? Maximum Force 0.000773 0.000450 NO RMS Force 0.000214 0.000300 YES Maximum Displacement 0.082640 0.001800 NO RMS Displacement 0.026471 0.001200 NO Predicted change in Energy=-2.639887D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.732181 1.083328 0.259653 2 6 0 -1.519905 -0.087353 -0.272237 3 1 0 -1.207499 2.008396 -0.055405 4 1 0 -0.732220 1.069777 1.344396 5 1 0 -1.600160 -0.138320 -1.344914 6 6 0 -2.089897 -1.012993 0.468499 7 1 0 -2.030396 -0.996785 1.541191 8 1 0 -2.638371 -1.827277 0.034762 9 6 0 0.731352 1.083888 -0.259655 10 6 0 1.519971 -0.086189 0.272237 11 1 0 1.205961 2.009320 0.055402 12 1 0 0.731401 1.070335 -1.344398 13 1 0 1.600265 -0.137093 1.344915 14 6 0 2.090672 -1.011394 -0.468497 15 1 0 2.031158 -0.995233 -1.541189 16 1 0 2.639769 -1.825257 -0.034759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507949 0.000000 3 H 1.086710 2.129971 0.000000 4 H 1.084827 2.138433 1.751096 0.000000 5 H 2.195552 1.076883 2.534838 3.073306 0.000000 6 C 2.506307 1.315443 3.190908 2.635985 2.072043 7 H 2.766689 2.091934 3.501055 2.448401 3.041656 8 H 3.486511 2.091064 4.094864 3.706950 2.415360 9 C 1.552936 2.537739 2.157678 2.171456 2.847372 10 C 2.537739 3.088252 3.454523 2.749209 3.514700 11 H 2.157678 3.454523 2.416003 2.510138 3.800994 12 H 2.171456 2.749209 2.510138 3.061339 2.626218 13 H 2.847372 3.514700 3.800994 2.626218 4.180658 14 C 3.589786 3.732109 4.490847 3.947983 3.892635 15 H 3.898653 3.878729 4.660283 4.497458 3.736214 16 H 4.462801 4.514376 5.431279 4.653343 4.747553 6 7 8 9 10 6 C 0.000000 7 H 1.074463 0.000000 8 H 1.073317 1.824467 0.000000 9 C 3.589786 3.898653 4.462801 0.000000 10 C 3.732109 3.878729 4.514376 1.507949 0.000000 11 H 4.490847 4.660283 5.431279 1.086710 2.129971 12 H 3.947983 4.497458 4.653343 1.084827 2.138433 13 H 3.892635 3.736214 4.747553 2.195552 1.076883 14 C 4.284288 4.585004 4.825223 2.506307 1.315443 15 H 4.585004 5.098754 4.998042 2.766689 2.091934 16 H 4.825223 4.998042 5.278598 3.486511 2.091064 11 12 13 14 15 11 H 0.000000 12 H 1.751096 0.000000 13 H 2.534838 3.073306 0.000000 14 C 3.190908 2.635985 2.072043 0.000000 15 H 3.501055 2.448401 3.041656 1.074463 0.000000 16 H 4.094864 3.706950 2.415360 1.073317 1.824467 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.145452 0.762723 1.082443 2 6 0 0.500022 1.460926 -0.087936 3 1 0 0.238116 1.184301 2.007693 4 1 0 -1.217593 0.927587 1.068891 5 1 0 1.572442 1.377281 -0.138871 6 6 0 -0.145452 2.137200 -1.013359 7 1 0 -1.214731 2.241373 -0.997174 8 1 0 0.366635 2.613710 -1.827432 9 6 0 0.145452 -0.762723 1.082443 10 6 0 -0.500022 -1.460926 -0.087936 11 1 0 -0.238116 -1.184301 2.007693 12 1 0 1.217593 -0.927587 1.068891 13 1 0 -1.572442 -1.377281 -0.138871 14 6 0 0.145452 -2.137200 -1.013359 15 1 0 1.214731 -2.241373 -0.997174 16 1 0 -0.366635 -2.613710 -1.827432 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5981341 2.2417785 1.8083721 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 219.0093800432 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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 (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) 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=4687432. SCF Done: E(RHF) = -231.691618365 A.U. after 10 cycles Convg = 0.7308D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000301979 -0.000002049 -0.000120757 2 6 0.000057832 0.000115162 -0.000127475 3 1 -0.000057893 0.000066763 0.000017029 4 1 0.000114972 -0.000047528 0.000024293 5 1 0.000209130 -0.000139040 -0.000027494 6 6 -0.000224939 0.000047196 0.000103833 7 1 0.000064782 -0.000068289 0.000060683 8 1 -0.000017752 0.000027957 0.000005491 9 6 -0.000301978 -0.000002280 0.000120757 10 6 -0.000057920 0.000115118 0.000127475 11 1 0.000057842 0.000066807 -0.000017029 12 1 -0.000114935 -0.000047616 -0.000024293 13 1 -0.000209023 -0.000139200 0.000027494 14 6 0.000224903 0.000047368 -0.000103833 15 1 -0.000064730 -0.000068339 -0.000060683 16 1 0.000017730 0.000027971 -0.000005491 ------------------------------------------------------------------- Cartesian Forces: Max 0.000301979 RMS 0.000112528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000443848 RMS 0.000085366 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 -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -3.97D-05 DEPred=-2.64D-05 R= 1.51D+00 SS= 1.41D+00 RLast= 8.57D-02 DXNew= 5.0454D-01 2.5711D-01 Trust test= 1.51D+00 RLast= 8.57D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00141 0.00349 0.00662 0.01727 0.01859 Eigenvalues --- 0.03199 0.03202 0.03202 0.03333 0.04130 Eigenvalues --- 0.04289 0.05425 0.05529 0.09217 0.09266 Eigenvalues --- 0.12755 0.12785 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16104 0.21842 0.21963 Eigenvalues --- 0.22000 0.23477 0.29580 0.31563 0.31627 Eigenvalues --- 0.35190 0.35227 0.35410 0.35426 0.36315 Eigenvalues --- 0.36419 0.36610 0.36811 0.36812 0.38607 Eigenvalues --- 0.62983 0.65773 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-3.82892744D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.04827 -1.04827 Iteration 1 RMS(Cart)= 0.05571719 RMS(Int)= 0.00121226 Iteration 2 RMS(Cart)= 0.00166301 RMS(Int)= 0.00000321 Iteration 3 RMS(Cart)= 0.00000108 RMS(Int)= 0.00000311 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000311 ClnCor: largest displacement from symmetrization is 4.83D-09 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.84961 -0.00004 0.00011 -0.00027 -0.00015 2.84946 R2 2.05358 0.00008 -0.00010 0.00046 0.00037 2.05395 R3 2.05003 0.00002 -0.00012 0.00016 0.00004 2.05007 R4 2.93462 -0.00044 0.00087 -0.00345 -0.00258 2.93204 R5 2.03501 0.00002 -0.00095 0.00026 -0.00069 2.03432 R6 2.48583 0.00017 -0.00076 0.00067 -0.00009 2.48573 R7 2.03044 0.00006 -0.00098 0.00051 -0.00047 2.02997 R8 2.02828 -0.00001 -0.00003 -0.00007 -0.00011 2.02817 R9 2.84961 -0.00004 0.00011 -0.00027 -0.00015 2.84946 R10 2.05358 0.00008 -0.00010 0.00046 0.00037 2.05395 R11 2.05003 0.00002 -0.00012 0.00016 0.00004 2.05007 R12 2.03501 0.00002 -0.00095 0.00026 -0.00069 2.03432 R13 2.48583 0.00017 -0.00076 0.00067 -0.00009 2.48573 R14 2.03044 0.00006 -0.00098 0.00051 -0.00047 2.02997 R15 2.02828 -0.00001 -0.00003 -0.00007 -0.00011 2.02817 A1 1.90722 0.00003 -0.00107 0.00121 0.00014 1.90737 A2 1.92088 -0.00002 -0.00074 -0.00038 -0.00113 1.91975 A3 1.95480 0.00003 0.00404 -0.00044 0.00360 1.95840 A4 1.87603 0.00002 -0.00072 0.00063 -0.00009 1.87594 A5 1.89120 -0.00005 -0.00250 -0.00015 -0.00265 1.88856 A6 1.91178 -0.00002 0.00076 -0.00080 -0.00005 1.91173 A7 2.01199 0.00005 0.00055 0.00040 0.00095 2.01294 A8 2.18220 -0.00010 -0.00026 -0.00093 -0.00119 2.18101 A9 2.08899 0.00005 -0.00027 0.00052 0.00024 2.08924 A10 2.12653 0.00003 -0.00060 0.00053 -0.00007 2.12646 A11 2.12671 -0.00002 0.00047 -0.00032 0.00016 2.12686 A12 2.02995 -0.00002 0.00013 -0.00022 -0.00009 2.02986 A13 1.95480 0.00003 0.00404 -0.00044 0.00360 1.95840 A14 1.89120 -0.00005 -0.00250 -0.00015 -0.00265 1.88856 A15 1.91178 -0.00002 0.00076 -0.00080 -0.00005 1.91173 A16 1.90722 0.00003 -0.00107 0.00121 0.00014 1.90737 A17 1.92088 -0.00002 -0.00074 -0.00038 -0.00113 1.91975 A18 1.87603 0.00002 -0.00072 0.00063 -0.00009 1.87594 A19 2.01199 0.00005 0.00055 0.00040 0.00095 2.01294 A20 2.18220 -0.00010 -0.00026 -0.00093 -0.00119 2.18101 A21 2.08899 0.00005 -0.00027 0.00052 0.00024 2.08924 A22 2.12653 0.00003 -0.00060 0.00053 -0.00007 2.12646 A23 2.12671 -0.00002 0.00047 -0.00032 0.00016 2.12686 A24 2.02995 -0.00002 0.00013 -0.00022 -0.00009 2.02986 D1 1.05356 0.00010 0.01717 0.02979 0.04696 1.10052 D2 -2.08958 0.00008 0.02379 0.02652 0.05030 -2.03928 D3 3.10982 0.00013 0.01522 0.03105 0.04627 -3.12710 D4 -0.03333 0.00011 0.02184 0.02777 0.04962 0.01629 D5 -1.04219 0.00011 0.01843 0.02945 0.04788 -0.99431 D6 2.09785 0.00009 0.02505 0.02617 0.05122 2.14907 D7 -1.15766 0.00006 0.01584 0.02530 0.04112 -1.11653 D8 3.02045 0.00003 0.01630 0.02416 0.04046 3.06091 D9 0.97871 0.00004 0.01815 0.02394 0.04209 1.02081 D10 3.02045 0.00003 0.01630 0.02416 0.04046 3.06091 D11 0.91537 0.00000 0.01676 0.02303 0.03980 0.95517 D12 -1.12637 0.00001 0.01862 0.02281 0.04143 -1.08494 D13 0.97871 0.00004 0.01815 0.02394 0.04209 1.02081 D14 -1.12637 0.00001 0.01862 0.02281 0.04143 -1.08494 D15 3.11508 0.00002 0.02047 0.02259 0.04306 -3.12504 D16 -0.00010 -0.00007 -0.00197 -0.00346 -0.00542 -0.00553 D17 -3.13944 -0.00002 -0.00391 0.00011 -0.00380 3.13994 D18 3.13988 -0.00009 0.00492 -0.00686 -0.00194 3.13793 D19 0.00054 -0.00004 0.00298 -0.00330 -0.00032 0.00022 D20 -1.04219 0.00011 0.01843 0.02945 0.04788 -0.99431 D21 2.09785 0.00009 0.02505 0.02617 0.05122 2.14907 D22 1.05356 0.00010 0.01717 0.02979 0.04696 1.10052 D23 -2.08958 0.00008 0.02379 0.02652 0.05030 -2.03928 D24 3.10982 0.00013 0.01522 0.03105 0.04627 -3.12710 D25 -0.03333 0.00011 0.02184 0.02777 0.04962 0.01629 D26 -0.00010 -0.00007 -0.00197 -0.00346 -0.00542 -0.00553 D27 -3.13944 -0.00002 -0.00391 0.00011 -0.00380 3.13994 D28 3.13988 -0.00009 0.00492 -0.00686 -0.00194 3.13793 D29 0.00054 -0.00004 0.00298 -0.00330 -0.00032 0.00022 Item Value Threshold Converged? Maximum Force 0.000444 0.000450 YES RMS Force 0.000085 0.000300 YES Maximum Displacement 0.159197 0.001800 NO RMS Displacement 0.055443 0.001200 NO Predicted change in Energy=-3.719945D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.733619 1.075002 0.253474 2 6 0 -1.513433 -0.109356 -0.259212 3 1 0 -1.209985 1.991783 -0.084093 4 1 0 -0.742412 1.083461 1.338257 5 1 0 -1.548443 -0.208985 -1.330538 6 6 0 -2.129999 -0.990790 0.497875 7 1 0 -2.114639 -0.926267 1.570041 8 1 0 -2.673267 -1.816118 0.078851 9 6 0 0.732796 1.075563 -0.253476 10 6 0 1.513516 -0.108197 0.259213 11 1 0 1.208460 1.992709 0.084090 12 1 0 0.741582 1.084027 -1.338258 13 1 0 1.548602 -0.207798 1.330538 14 6 0 2.130757 -0.989160 -0.497874 15 1 0 2.115348 -0.924651 -1.570039 16 1 0 2.674656 -1.814072 -0.078848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507867 0.000000 3 H 1.086905 2.130149 0.000000 4 H 1.084851 2.137567 1.751215 0.000000 5 H 2.195827 1.076517 2.551776 3.072876 0.000000 6 C 2.505416 1.315394 3.175037 2.633279 2.071840 7 H 2.765076 2.091640 3.474130 2.444532 3.041123 8 H 3.485872 2.091061 4.082629 3.704303 2.415467 9 C 1.551571 2.539608 2.154657 2.170234 2.830932 10 C 2.539608 3.071023 3.456188 2.770126 3.451529 11 H 2.154657 3.456188 2.424286 2.491098 3.801203 12 H 2.170234 2.770126 2.491098 3.060388 2.629858 13 H 2.830932 3.451529 3.801203 2.629858 4.083260 14 C 3.609701 3.756479 4.496420 3.990267 3.852079 15 H 3.929431 3.943478 4.665990 4.545051 3.740708 16 H 4.480349 4.525337 5.438290 4.698961 4.688026 6 7 8 9 10 6 C 0.000000 7 H 1.074215 0.000000 8 H 1.073260 1.824156 0.000000 9 C 3.609701 3.929431 4.480349 0.000000 10 C 3.756479 3.943478 4.525337 1.507867 0.000000 11 H 4.496420 4.665990 5.438290 1.086905 2.130149 12 H 3.990267 4.545051 4.698961 1.084851 2.137567 13 H 3.852079 3.740708 4.688026 2.195827 1.076517 14 C 4.375564 4.722670 4.908677 2.505416 1.315394 15 H 4.722670 5.268101 5.142410 2.765076 2.091640 16 H 4.908677 5.142410 5.350248 3.485872 2.091061 11 12 13 14 15 11 H 0.000000 12 H 1.751215 0.000000 13 H 2.551776 3.072876 0.000000 14 C 3.175037 2.633279 2.071840 0.000000 15 H 3.474130 2.444532 3.041123 1.074215 0.000000 16 H 4.082629 3.704303 2.415467 1.073260 1.824156 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.123347 0.765917 1.075882 2 6 0 0.516119 1.446173 -0.108178 3 1 0 0.291193 1.176647 1.992845 4 1 0 -1.190389 0.961492 1.084343 5 1 0 1.577460 1.296099 -0.207793 6 6 0 -0.123347 2.184302 -0.989377 7 1 0 -1.182126 2.353890 -0.924860 8 1 0 0.383075 2.647554 -1.814496 9 6 0 0.123347 -0.765917 1.075882 10 6 0 -0.516119 -1.446173 -0.108178 11 1 0 -0.291193 -1.176647 1.992845 12 1 0 1.190389 -0.961492 1.084343 13 1 0 -1.577460 -1.296099 -0.207793 14 6 0 0.123347 -2.184302 -0.989377 15 1 0 1.182126 -2.353890 -0.924860 16 1 0 -0.383075 -2.647554 -1.814496 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7224586 2.1935114 1.7868401 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 218.7654564523 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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 (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) 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=4687432. SCF Done: E(RHF) = -231.691658978 A.U. after 10 cycles Convg = 0.9693D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000289520 0.000158536 0.000044291 2 6 0.000169505 0.000181600 -0.000191454 3 1 -0.000168911 0.000021211 0.000145608 4 1 0.000027249 -0.000038856 0.000059930 5 1 0.000112715 -0.000087575 -0.000238821 6 6 -0.000082279 -0.000240809 0.000003170 7 1 -0.000015582 -0.000021028 0.000289684 8 1 -0.000050513 0.000027029 -0.000027512 9 6 -0.000289642 0.000158314 -0.000044291 10 6 -0.000169644 0.000181471 0.000191454 11 1 0.000168895 0.000021340 -0.000145608 12 1 -0.000027219 -0.000038877 -0.000059930 13 1 -0.000112647 -0.000087661 0.000238821 14 6 0.000082463 -0.000240746 -0.000003170 15 1 0.000015598 -0.000021017 -0.000289684 16 1 0.000050492 0.000027068 0.000027512 ------------------------------------------------------------------- Cartesian Forces: Max 0.000289684 RMS 0.000143778 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000547599 RMS 0.000157170 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 Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.06D-05 DEPred=-3.72D-05 R= 1.09D+00 SS= 1.41D+00 RLast= 2.10D-01 DXNew= 5.0454D-01 6.2957D-01 Trust test= 1.09D+00 RLast= 2.10D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00144 0.00301 0.00662 0.01727 0.01865 Eigenvalues --- 0.03202 0.03202 0.03203 0.03342 0.04110 Eigenvalues --- 0.04285 0.05424 0.05542 0.09246 0.09348 Eigenvalues --- 0.12776 0.12904 0.15996 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16110 0.21968 0.21972 Eigenvalues --- 0.22000 0.24963 0.29951 0.31563 0.31642 Eigenvalues --- 0.35190 0.35228 0.35410 0.35426 0.36315 Eigenvalues --- 0.36429 0.36610 0.36812 0.36813 0.40099 Eigenvalues --- 0.62983 0.67084 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-3.01033581D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.14458 -0.37606 0.23148 Iteration 1 RMS(Cart)= 0.00839296 RMS(Int)= 0.00001871 Iteration 2 RMS(Cart)= 0.00002956 RMS(Int)= 0.00000097 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000097 ClnCor: largest displacement from symmetrization is 1.58D-11 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.84946 0.00010 -0.00005 0.00044 0.00039 2.84984 R2 2.05395 0.00005 0.00007 0.00003 0.00011 2.05406 R3 2.05007 0.00006 0.00003 0.00011 0.00014 2.05022 R4 2.93204 -0.00024 -0.00057 -0.00005 -0.00061 2.93143 R5 2.03432 0.00024 0.00011 0.00031 0.00042 2.03474 R6 2.48573 0.00038 0.00015 0.00025 0.00040 2.48614 R7 2.02997 0.00029 0.00015 0.00038 0.00053 2.03050 R8 2.02817 0.00002 -0.00001 0.00005 0.00004 2.02820 R9 2.84946 0.00010 -0.00005 0.00044 0.00039 2.84984 R10 2.05395 0.00005 0.00007 0.00003 0.00011 2.05406 R11 2.05007 0.00006 0.00003 0.00011 0.00014 2.05022 R12 2.03432 0.00024 0.00011 0.00031 0.00042 2.03474 R13 2.48573 0.00038 0.00015 0.00025 0.00040 2.48614 R14 2.02997 0.00029 0.00015 0.00038 0.00053 2.03050 R15 2.02817 0.00002 -0.00001 0.00005 0.00004 2.02820 A1 1.90737 0.00008 0.00026 -0.00035 -0.00009 1.90727 A2 1.91975 0.00018 0.00000 -0.00001 0.00000 1.91975 A3 1.95840 -0.00055 -0.00037 -0.00115 -0.00152 1.95688 A4 1.87594 -0.00011 0.00014 -0.00055 -0.00040 1.87553 A5 1.88856 0.00030 0.00017 0.00151 0.00168 1.89024 A6 1.91173 0.00012 -0.00017 0.00058 0.00041 1.91214 A7 2.01294 -0.00001 0.00002 0.00006 0.00008 2.01302 A8 2.18101 0.00000 -0.00012 0.00005 -0.00006 2.18094 A9 2.08924 0.00001 0.00010 -0.00011 -0.00002 2.08922 A10 2.12646 0.00007 0.00012 0.00017 0.00029 2.12676 A11 2.12686 -0.00006 -0.00008 -0.00016 -0.00024 2.12662 A12 2.02986 -0.00001 -0.00004 -0.00001 -0.00005 2.02981 A13 1.95840 -0.00055 -0.00037 -0.00115 -0.00152 1.95688 A14 1.88856 0.00030 0.00017 0.00151 0.00168 1.89024 A15 1.91173 0.00012 -0.00017 0.00058 0.00041 1.91214 A16 1.90737 0.00008 0.00026 -0.00035 -0.00009 1.90727 A17 1.91975 0.00018 0.00000 -0.00001 0.00000 1.91975 A18 1.87594 -0.00011 0.00014 -0.00055 -0.00040 1.87553 A19 2.01294 -0.00001 0.00002 0.00006 0.00008 2.01302 A20 2.18101 0.00000 -0.00012 0.00005 -0.00006 2.18094 A21 2.08924 0.00001 0.00010 -0.00011 -0.00002 2.08922 A22 2.12646 0.00007 0.00012 0.00017 0.00029 2.12676 A23 2.12686 -0.00006 -0.00008 -0.00016 -0.00024 2.12662 A24 2.02986 -0.00001 -0.00004 -0.00001 -0.00005 2.02981 D1 1.10052 0.00008 0.00300 0.00977 0.01277 1.11329 D2 -2.03928 0.00004 0.00202 0.01077 0.01279 -2.02649 D3 -3.12710 0.00009 0.00333 0.00889 0.01222 -3.11488 D4 0.01629 0.00005 0.00235 0.00989 0.01224 0.02853 D5 -0.99431 -0.00001 0.00285 0.00884 0.01170 -0.98262 D6 2.14907 -0.00004 0.00187 0.00984 0.01172 2.16079 D7 -1.11653 -0.00001 0.00245 -0.00797 -0.00552 -1.12206 D8 3.06091 0.00003 0.00225 -0.00783 -0.00558 3.05533 D9 1.02081 -0.00007 0.00208 -0.00835 -0.00627 1.01454 D10 3.06091 0.00003 0.00225 -0.00783 -0.00558 3.05533 D11 0.95517 0.00007 0.00205 -0.00769 -0.00564 0.94954 D12 -1.08494 -0.00003 0.00188 -0.00820 -0.00633 -1.09126 D13 1.02081 -0.00007 0.00208 -0.00835 -0.00627 1.01454 D14 -1.08494 -0.00003 0.00188 -0.00820 -0.00633 -1.09126 D15 -3.12504 -0.00013 0.00171 -0.00872 -0.00702 -3.13206 D16 -0.00553 0.00001 -0.00035 0.00077 0.00042 -0.00510 D17 3.13994 -0.00003 0.00031 -0.00219 -0.00187 3.13807 D18 3.13793 -0.00002 -0.00137 0.00181 0.00045 3.13838 D19 0.00022 -0.00007 -0.00070 -0.00115 -0.00185 -0.00163 D20 -0.99431 -0.00001 0.00285 0.00884 0.01170 -0.98262 D21 2.14907 -0.00004 0.00187 0.00984 0.01172 2.16079 D22 1.10052 0.00008 0.00300 0.00977 0.01277 1.11329 D23 -2.03928 0.00004 0.00202 0.01077 0.01279 -2.02649 D24 -3.12710 0.00009 0.00333 0.00889 0.01222 -3.11488 D25 0.01629 0.00005 0.00235 0.00989 0.01224 0.02853 D26 -0.00553 0.00001 -0.00035 0.00077 0.00042 -0.00510 D27 3.13994 -0.00003 0.00031 -0.00219 -0.00187 3.13807 D28 3.13793 -0.00002 -0.00137 0.00181 0.00045 3.13838 D29 0.00022 -0.00007 -0.00070 -0.00115 -0.00185 -0.00163 Item Value Threshold Converged? Maximum Force 0.000548 0.000450 NO RMS Force 0.000157 0.000300 YES Maximum Displacement 0.027224 0.001800 NO RMS Displacement 0.008399 0.001200 NO Predicted change in Energy=-4.941661D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.732396 1.072722 0.256492 2 6 0 -1.513686 -0.110484 -0.257211 3 1 0 -1.210892 1.990376 -0.075836 4 1 0 -0.737079 1.077595 1.341398 5 1 0 -1.542911 -0.213326 -1.328627 6 6 0 -2.137959 -0.987442 0.499128 7 1 0 -2.129046 -0.919679 1.571449 8 1 0 -2.683199 -1.811040 0.079214 9 6 0 0.731575 1.073282 -0.256494 10 6 0 1.513770 -0.109325 0.257211 11 1 0 1.209368 1.991302 0.075833 12 1 0 0.736254 1.078156 -1.341400 13 1 0 1.543074 -0.212143 1.328627 14 6 0 2.138715 -0.985806 -0.499126 15 1 0 2.129749 -0.918051 -1.571447 16 1 0 2.684585 -1.808986 -0.079211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508072 0.000000 3 H 1.086962 2.130304 0.000000 4 H 1.084927 2.137802 1.751062 0.000000 5 H 2.196237 1.076737 2.556565 3.073251 0.000000 6 C 2.505745 1.315606 3.171346 2.633678 2.072203 7 H 2.765756 2.092238 3.467704 2.445321 3.041863 8 H 3.486137 2.091132 4.079521 3.704687 2.415567 9 C 1.551247 2.538208 2.155661 2.170304 2.824557 10 C 2.538208 3.070850 3.455929 2.765965 3.445141 11 H 2.155661 3.455929 2.425008 2.495030 3.795779 12 H 2.170304 2.765965 2.495030 3.060737 2.619673 13 H 2.824557 3.445141 3.795779 2.619673 4.072384 14 C 3.612724 3.763607 4.500744 3.989404 3.852164 15 H 3.936549 3.956514 4.675006 4.548184 3.747537 16 H 4.482488 4.532336 5.441498 4.696622 4.688165 6 7 8 9 10 6 C 0.000000 7 H 1.074497 0.000000 8 H 1.073280 1.824384 0.000000 9 C 3.612724 3.936549 4.482488 0.000000 10 C 3.763607 3.956514 4.532336 1.508072 0.000000 11 H 4.500744 4.675006 5.441498 1.086962 2.130304 12 H 3.989404 4.548184 4.696622 1.084927 2.137802 13 H 3.852164 3.747537 4.688165 2.196237 1.076737 14 C 4.391635 4.743989 4.926088 2.505745 1.315606 15 H 4.743989 5.292932 5.165906 2.765756 2.092238 16 H 4.926088 5.165906 5.370122 3.486137 2.091132 11 12 13 14 15 11 H 0.000000 12 H 1.751062 0.000000 13 H 2.556565 3.073251 0.000000 14 C 3.171346 2.633678 2.072203 0.000000 15 H 3.467704 2.445321 3.041863 1.074497 0.000000 16 H 4.079521 3.704687 2.415567 1.073280 1.824384 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.128309 0.764937 1.073614 2 6 0 0.510824 1.447960 -0.109294 3 1 0 0.280472 1.179619 1.991450 4 1 0 -1.196625 0.954001 1.078487 5 1 0 1.571618 1.294641 -0.212124 6 6 0 -0.128309 2.192065 -0.986013 7 1 0 -1.186538 2.365567 -0.918254 8 1 0 0.378246 2.658286 -1.809402 9 6 0 0.128309 -0.764937 1.073614 10 6 0 -0.510824 -1.447960 -0.109294 11 1 0 -0.280472 -1.179619 1.991450 12 1 0 1.196625 -0.954001 1.078487 13 1 0 -1.571618 -1.294641 -0.212124 14 6 0 0.128309 -2.192065 -0.986013 15 1 0 1.186538 -2.365567 -0.918254 16 1 0 -0.378246 -2.658286 -1.809402 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7477679 2.1837433 1.7825010 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 218.7038203778 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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 (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) 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=4687432. SCF Done: E(RHF) = -231.691665666 A.U. after 9 cycles Convg = 0.4702D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000180853 0.000140542 -0.000090511 2 6 0.000034080 -0.000024335 -0.000008619 3 1 -0.000072950 -0.000001342 0.000049227 4 1 0.000035629 -0.000024416 0.000001857 5 1 0.000071203 -0.000028536 -0.000064653 6 6 -0.000119122 -0.000005906 -0.000014604 7 1 0.000048024 -0.000042476 0.000073512 8 1 0.000019736 -0.000013455 -0.000007868 9 6 -0.000180960 0.000140403 0.000090511 10 6 -0.000034061 -0.000024361 0.000008619 11 1 0.000072951 -0.000001286 -0.000049227 12 1 -0.000035611 -0.000024443 -0.000001857 13 1 -0.000071181 -0.000028590 0.000064653 14 6 0.000119127 -0.000005815 0.000014604 15 1 -0.000047992 -0.000042513 -0.000073512 16 1 -0.000019726 -0.000013470 0.000007868 ------------------------------------------------------------------- Cartesian Forces: Max 0.000180960 RMS 0.000066691 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000267065 RMS 0.000073197 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 1 2 3 4 DE= -6.69D-06 DEPred=-4.94D-06 R= 1.35D+00 SS= 1.41D+00 RLast= 4.65D-02 DXNew= 8.4853D-01 1.3941D-01 Trust test= 1.35D+00 RLast= 4.65D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00137 0.00311 0.00662 0.01727 0.01858 Eigenvalues --- 0.03202 0.03202 0.03246 0.03511 0.04117 Eigenvalues --- 0.04338 0.05422 0.05523 0.09164 0.09237 Eigenvalues --- 0.12672 0.12768 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16023 0.16094 0.21298 0.21965 Eigenvalues --- 0.22000 0.22616 0.28736 0.31563 0.31582 Eigenvalues --- 0.35190 0.35230 0.35410 0.35433 0.36315 Eigenvalues --- 0.36413 0.36610 0.36810 0.36812 0.37786 Eigenvalues --- 0.62983 0.65029 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-8.63446982D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.13779 0.00445 -0.47981 0.33757 Iteration 1 RMS(Cart)= 0.00230401 RMS(Int)= 0.00000240 Iteration 2 RMS(Cart)= 0.00000311 RMS(Int)= 0.00000123 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000123 ClnCor: largest displacement from symmetrization is 2.07D-11 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.84984 0.00007 -0.00001 0.00037 0.00037 2.85021 R2 2.05406 0.00002 0.00010 -0.00008 0.00002 2.05408 R3 2.05022 0.00000 0.00006 -0.00006 0.00001 2.05022 R4 2.93143 -0.00021 -0.00073 0.00015 -0.00058 2.93085 R5 2.03474 0.00007 0.00026 -0.00010 0.00017 2.03491 R6 2.48614 0.00009 0.00029 -0.00017 0.00012 2.48625 R7 2.03050 0.00007 0.00032 -0.00014 0.00018 2.03069 R8 2.02820 0.00000 0.00000 0.00002 0.00002 2.02823 R9 2.84984 0.00007 -0.00001 0.00037 0.00037 2.85021 R10 2.05406 0.00002 0.00010 -0.00008 0.00002 2.05408 R11 2.05022 0.00000 0.00006 -0.00006 0.00001 2.05022 R12 2.03474 0.00007 0.00026 -0.00010 0.00017 2.03491 R13 2.48614 0.00009 0.00029 -0.00017 0.00012 2.48625 R14 2.03050 0.00007 0.00032 -0.00014 0.00018 2.03069 R15 2.02820 0.00000 0.00000 0.00002 0.00002 2.02823 A1 1.90727 0.00005 0.00035 -0.00005 0.00030 1.90758 A2 1.91975 0.00008 0.00008 -0.00032 -0.00024 1.91951 A3 1.95688 -0.00027 -0.00100 -0.00035 -0.00135 1.95553 A4 1.87553 -0.00004 0.00016 -0.00020 -0.00004 1.87549 A5 1.89024 0.00015 0.00066 0.00096 0.00162 1.89185 A6 1.91214 0.00003 -0.00019 -0.00001 -0.00020 1.91194 A7 2.01302 -0.00005 -0.00003 -0.00022 -0.00025 2.01277 A8 2.18094 0.00005 -0.00010 0.00039 0.00030 2.18124 A9 2.08922 0.00000 0.00012 -0.00017 -0.00004 2.08917 A10 2.12676 0.00002 0.00022 -0.00012 0.00010 2.12686 A11 2.12662 -0.00002 -0.00016 0.00006 -0.00011 2.12651 A12 2.02981 0.00000 -0.00006 0.00006 0.00000 2.02981 A13 1.95688 -0.00027 -0.00100 -0.00035 -0.00135 1.95553 A14 1.89024 0.00015 0.00066 0.00096 0.00162 1.89185 A15 1.91214 0.00003 -0.00019 -0.00001 -0.00020 1.91194 A16 1.90727 0.00005 0.00035 -0.00005 0.00030 1.90758 A17 1.91975 0.00008 0.00008 -0.00032 -0.00024 1.91951 A18 1.87553 -0.00004 0.00016 -0.00020 -0.00004 1.87549 A19 2.01302 -0.00005 -0.00003 -0.00022 -0.00025 2.01277 A20 2.18094 0.00005 -0.00010 0.00039 0.00030 2.18124 A21 2.08922 0.00000 0.00012 -0.00017 -0.00004 2.08917 A22 2.12676 0.00002 0.00022 -0.00012 0.00010 2.12686 A23 2.12662 -0.00002 -0.00016 0.00006 -0.00011 2.12651 A24 2.02981 0.00000 -0.00006 0.00006 0.00000 2.02981 D1 1.11329 0.00003 0.00291 0.00103 0.00394 1.11722 D2 -2.02649 0.00000 0.00126 0.00156 0.00282 -2.02367 D3 -3.11488 0.00006 0.00336 0.00056 0.00393 -3.11096 D4 0.02853 0.00003 0.00171 0.00110 0.00281 0.03133 D5 -0.98262 -0.00003 0.00249 0.00008 0.00257 -0.98005 D6 2.16079 -0.00006 0.00083 0.00061 0.00145 2.16224 D7 -1.12206 0.00004 -0.00001 0.00152 0.00151 -1.12054 D8 3.05533 0.00004 -0.00026 0.00116 0.00090 3.05623 D9 1.01454 -0.00001 -0.00072 0.00086 0.00014 1.01468 D10 3.05533 0.00004 -0.00026 0.00116 0.00090 3.05623 D11 0.94954 0.00004 -0.00051 0.00080 0.00028 0.94982 D12 -1.09126 -0.00002 -0.00097 0.00050 -0.00047 -1.09173 D13 1.01454 -0.00001 -0.00072 0.00086 0.00014 1.01468 D14 -1.09126 -0.00002 -0.00097 0.00050 -0.00047 -1.09173 D15 -3.13206 -0.00007 -0.00143 0.00021 -0.00123 -3.13329 D16 -0.00510 -0.00004 -0.00008 -0.00064 -0.00072 -0.00582 D17 3.13807 0.00004 0.00046 0.00055 0.00101 3.13907 D18 3.13838 -0.00007 -0.00180 -0.00008 -0.00188 3.13650 D19 -0.00163 0.00000 -0.00126 0.00110 -0.00016 -0.00179 D20 -0.98262 -0.00003 0.00249 0.00008 0.00257 -0.98005 D21 2.16079 -0.00006 0.00083 0.00061 0.00145 2.16224 D22 1.11329 0.00003 0.00291 0.00103 0.00394 1.11722 D23 -2.02649 0.00000 0.00126 0.00156 0.00282 -2.02367 D24 -3.11488 0.00006 0.00336 0.00056 0.00393 -3.11096 D25 0.02853 0.00003 0.00171 0.00110 0.00281 0.03133 D26 -0.00510 -0.00004 -0.00008 -0.00064 -0.00072 -0.00582 D27 3.13807 0.00004 0.00046 0.00055 0.00101 3.13907 D28 3.13838 -0.00007 -0.00180 -0.00008 -0.00188 3.13650 D29 -0.00163 0.00000 -0.00126 0.00110 -0.00016 -0.00179 Item Value Threshold Converged? Maximum Force 0.000267 0.000450 YES RMS Force 0.000073 0.000300 YES Maximum Displacement 0.008536 0.001800 NO RMS Displacement 0.002305 0.001200 NO Predicted change in Energy=-1.351003D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.732136 1.073999 0.256769 2 6 0 -1.511814 -0.110568 -0.256814 3 1 0 -1.212319 1.991103 -0.074679 4 1 0 -0.736110 1.078245 1.341685 5 1 0 -1.538394 -0.214992 -1.328236 6 6 0 -2.136565 -0.987460 0.499315 7 1 0 -2.128915 -0.919243 1.571714 8 1 0 -2.679667 -1.812359 0.079155 9 6 0 0.731314 1.074559 -0.256771 10 6 0 1.511898 -0.109411 0.256814 11 1 0 1.210794 1.992031 0.074675 12 1 0 0.735284 1.078806 -1.341686 13 1 0 1.538558 -0.213812 1.328236 14 6 0 2.137320 -0.985825 -0.499313 15 1 0 2.129618 -0.917616 -1.571712 16 1 0 2.681054 -1.810307 -0.079152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508266 0.000000 3 H 1.086974 2.130703 0.000000 4 H 1.084932 2.137801 1.751049 0.000000 5 H 2.196313 1.076826 2.558239 3.073206 0.000000 6 C 2.506164 1.315668 3.171047 2.634008 2.072306 7 H 2.766421 2.092434 3.467113 2.445972 3.042103 8 H 3.486472 2.091135 4.079596 3.704995 2.415540 9 C 1.550937 2.536956 2.156599 2.169886 2.821799 10 C 2.536956 3.067026 3.455923 2.764237 3.439159 11 H 2.156599 3.455923 2.427712 2.496147 3.794357 12 H 2.169886 2.764237 2.496147 3.060307 2.616048 13 H 2.821799 3.439159 3.794357 2.616048 4.065031 14 C 3.612244 3.760460 4.501388 3.988264 3.846059 15 H 3.936941 3.954783 4.676569 4.547937 3.742629 16 H 4.481286 4.527782 5.441424 4.694626 4.680703 6 7 8 9 10 6 C 0.000000 7 H 1.074594 0.000000 8 H 1.073291 1.824477 0.000000 9 C 3.612244 3.936941 4.481286 0.000000 10 C 3.760460 3.954783 4.527782 1.508266 0.000000 11 H 4.501388 4.676569 5.441424 1.086974 2.130703 12 H 3.988264 4.547937 4.694626 1.084932 2.137801 13 H 3.846059 3.742629 4.680703 2.196313 1.076826 14 C 4.389003 4.742820 4.921498 2.506164 1.315668 15 H 4.742820 5.293036 5.162862 2.766421 2.092434 16 H 4.921498 5.162862 5.363058 3.486472 2.091135 11 12 13 14 15 11 H 0.000000 12 H 1.751049 0.000000 13 H 2.558239 3.073206 0.000000 14 C 3.171047 2.634008 2.072306 0.000000 15 H 3.467113 2.445972 3.042103 1.074594 0.000000 16 H 4.079596 3.704995 2.415540 1.073291 1.824477 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.128571 0.764736 1.074635 2 6 0 0.510220 1.446146 -0.109634 3 1 0 0.279660 1.181201 1.991923 4 1 0 -1.197003 0.953181 1.078881 5 1 0 1.570558 1.290143 -0.214046 6 6 0 -0.128571 2.190732 -0.986286 7 1 0 -1.186650 2.365569 -0.918074 8 1 0 0.377896 2.654768 -1.810977 9 6 0 0.128571 -0.764736 1.074635 10 6 0 -0.510220 -1.446146 -0.109634 11 1 0 -0.279660 -1.181201 1.991923 12 1 0 1.197003 -0.953181 1.078881 13 1 0 -1.570558 -1.290143 -0.214046 14 6 0 0.128571 -2.190732 -0.986286 15 1 0 1.186650 -2.365569 -0.918074 16 1 0 -0.377896 -2.654768 -1.810977 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7429620 2.1870295 1.7840773 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 218.7376006121 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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 (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) 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=4687432. SCF Done: E(RHF) = -231.691666993 A.U. after 8 cycles Convg = 0.5770D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000047453 0.000021689 0.000011069 2 6 -0.000021480 -0.000030519 -0.000009439 3 1 0.000014072 -0.000013105 -0.000010031 4 1 0.000002227 0.000001872 0.000010961 5 1 0.000006406 0.000008954 -0.000002263 6 6 0.000026299 -0.000001709 0.000005417 7 1 -0.000009114 0.000002189 -0.000002264 8 1 -0.000004034 0.000010653 -0.000000979 9 6 -0.000047469 0.000021652 -0.000011069 10 6 0.000021504 -0.000030502 0.000009439 11 1 -0.000014062 -0.000013116 0.000010031 12 1 -0.000002228 0.000001870 -0.000010961 13 1 -0.000006413 0.000008949 0.000002263 14 6 -0.000026297 -0.000001729 -0.000005417 15 1 0.000009112 0.000002196 0.000002264 16 1 0.000004026 0.000010656 0.000000979 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047469 RMS 0.000015811 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000057523 RMS 0.000010093 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 1 2 3 4 5 DE= -1.33D-06 DEPred=-1.35D-06 R= 9.83D-01 SS= 1.41D+00 RLast= 1.17D-02 DXNew= 8.4853D-01 3.5163D-02 Trust test= 9.83D-01 RLast= 1.17D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00141 0.00309 0.00662 0.01727 0.01851 Eigenvalues --- 0.03202 0.03202 0.03238 0.03544 0.04125 Eigenvalues --- 0.04667 0.05421 0.05455 0.09181 0.09227 Eigenvalues --- 0.12632 0.12760 0.15960 0.16000 0.16000 Eigenvalues --- 0.16000 0.16008 0.16056 0.19917 0.21963 Eigenvalues --- 0.22000 0.22428 0.27940 0.31563 0.31574 Eigenvalues --- 0.35190 0.35269 0.35410 0.35448 0.36315 Eigenvalues --- 0.36398 0.36610 0.36812 0.36818 0.37552 Eigenvalues --- 0.62983 0.65037 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-1.68354339D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.88879 0.14243 -0.00089 -0.07231 0.04197 Iteration 1 RMS(Cart)= 0.00082738 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000015 ClnCor: largest displacement from symmetrization is 1.24D-12 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85021 0.00001 -0.00004 0.00008 0.00005 2.85025 R2 2.05408 -0.00001 0.00002 -0.00005 -0.00003 2.05405 R3 2.05022 0.00001 0.00001 0.00002 0.00003 2.05025 R4 2.93085 -0.00006 -0.00007 -0.00015 -0.00022 2.93063 R5 2.03491 0.00000 0.00001 -0.00001 0.00000 2.03491 R6 2.48625 -0.00001 0.00003 -0.00004 -0.00001 2.48624 R7 2.03069 0.00000 0.00002 -0.00002 0.00000 2.03068 R8 2.02823 -0.00001 0.00000 -0.00001 -0.00001 2.02821 R9 2.85021 0.00001 -0.00004 0.00008 0.00005 2.85025 R10 2.05408 -0.00001 0.00002 -0.00005 -0.00003 2.05405 R11 2.05022 0.00001 0.00001 0.00002 0.00003 2.05025 R12 2.03491 0.00000 0.00001 -0.00001 0.00000 2.03491 R13 2.48625 -0.00001 0.00003 -0.00004 -0.00001 2.48624 R14 2.03069 0.00000 0.00002 -0.00002 0.00000 2.03068 R15 2.02823 -0.00001 0.00000 -0.00001 -0.00001 2.02821 A1 1.90758 0.00000 0.00001 -0.00004 -0.00003 1.90755 A2 1.91951 0.00001 0.00002 0.00005 0.00007 1.91958 A3 1.95553 -0.00001 0.00005 -0.00010 -0.00005 1.95548 A4 1.87549 0.00000 0.00002 0.00005 0.00006 1.87556 A5 1.89185 -0.00001 -0.00011 0.00000 -0.00011 1.89175 A6 1.91194 0.00001 0.00000 0.00006 0.00007 1.91201 A7 2.01277 -0.00001 0.00004 -0.00009 -0.00005 2.01272 A8 2.18124 0.00000 -0.00006 0.00005 -0.00001 2.18123 A9 2.08917 0.00001 0.00002 0.00004 0.00007 2.08924 A10 2.12686 0.00001 0.00002 0.00002 0.00004 2.12690 A11 2.12651 -0.00001 -0.00001 -0.00003 -0.00004 2.12648 A12 2.02981 0.00000 -0.00001 0.00001 0.00000 2.02981 A13 1.95553 -0.00001 0.00005 -0.00010 -0.00005 1.95548 A14 1.89185 -0.00001 -0.00011 0.00000 -0.00011 1.89175 A15 1.91194 0.00001 0.00000 0.00006 0.00007 1.91201 A16 1.90758 0.00000 0.00001 -0.00004 -0.00003 1.90755 A17 1.91951 0.00001 0.00002 0.00005 0.00007 1.91958 A18 1.87549 0.00000 0.00002 0.00005 0.00006 1.87556 A19 2.01277 -0.00001 0.00004 -0.00009 -0.00005 2.01272 A20 2.18124 0.00000 -0.00006 0.00005 -0.00001 2.18123 A21 2.08917 0.00001 0.00002 0.00004 0.00007 2.08924 A22 2.12686 0.00001 0.00002 0.00002 0.00004 2.12690 A23 2.12651 -0.00001 -0.00001 -0.00003 -0.00004 2.12648 A24 2.02981 0.00000 -0.00001 0.00001 0.00000 2.02981 D1 1.11722 -0.00001 0.00070 -0.00013 0.00057 1.11779 D2 -2.02367 -0.00001 0.00066 -0.00001 0.00065 -2.02302 D3 -3.11096 0.00000 0.00074 -0.00007 0.00067 -3.11029 D4 0.03133 0.00000 0.00070 0.00005 0.00075 0.03208 D5 -0.98005 0.00001 0.00079 -0.00003 0.00076 -0.97929 D6 2.16224 0.00001 0.00076 0.00009 0.00084 2.16308 D7 -1.12054 -0.00001 0.00027 0.00030 0.00058 -1.11997 D8 3.05623 0.00000 0.00030 0.00042 0.00073 3.05695 D9 1.01468 0.00000 0.00034 0.00034 0.00067 1.01535 D10 3.05623 0.00000 0.00030 0.00042 0.00073 3.05695 D11 0.94982 0.00001 0.00033 0.00054 0.00087 0.95069 D12 -1.09173 0.00000 0.00037 0.00046 0.00082 -1.09091 D13 1.01468 0.00000 0.00034 0.00034 0.00067 1.01535 D14 -1.09173 0.00000 0.00037 0.00046 0.00082 -1.09091 D15 -3.13329 0.00000 0.00040 0.00037 0.00077 -3.13251 D16 -0.00582 0.00001 0.00001 0.00011 0.00012 -0.00570 D17 3.13907 -0.00001 -0.00013 -0.00016 -0.00029 3.13879 D18 3.13650 0.00001 -0.00003 0.00024 0.00021 3.13670 D19 -0.00179 -0.00001 -0.00017 -0.00003 -0.00020 -0.00199 D20 -0.98005 0.00001 0.00079 -0.00003 0.00076 -0.97929 D21 2.16224 0.00001 0.00076 0.00009 0.00084 2.16308 D22 1.11722 -0.00001 0.00070 -0.00013 0.00057 1.11779 D23 -2.02367 -0.00001 0.00066 -0.00001 0.00065 -2.02302 D24 -3.11096 0.00000 0.00074 -0.00007 0.00067 -3.11029 D25 0.03133 0.00000 0.00070 0.00005 0.00075 0.03208 D26 -0.00582 0.00001 0.00001 0.00011 0.00012 -0.00570 D27 3.13907 -0.00001 -0.00013 -0.00016 -0.00029 3.13879 D28 3.13650 0.00001 -0.00003 0.00024 0.00021 3.13670 D29 -0.00179 -0.00001 -0.00017 -0.00003 -0.00020 -0.00199 Item Value Threshold Converged? Maximum Force 0.000058 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.002409 0.001800 NO RMS Displacement 0.000827 0.001200 YES Predicted change in Energy=-3.567908D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.732083 1.073887 0.256745 2 6 0 -1.511592 -0.110939 -0.256568 3 1 0 -1.212288 1.990804 -0.075132 4 1 0 -0.736135 1.078527 1.341674 5 1 0 -1.537474 -0.216009 -1.327944 6 6 0 -2.136994 -0.987198 0.499742 7 1 0 -2.130190 -0.918199 1.572095 8 1 0 -2.680133 -1.812147 0.079746 9 6 0 0.731261 1.074447 -0.256746 10 6 0 1.511677 -0.109782 0.256568 11 1 0 1.210764 1.991732 0.075129 12 1 0 0.735309 1.079088 -1.341676 13 1 0 1.537639 -0.214830 1.327945 14 6 0 2.137749 -0.985563 -0.499741 15 1 0 2.130892 -0.916571 -1.572094 16 1 0 2.681520 -1.810095 -0.079743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508290 0.000000 3 H 1.086957 2.130687 0.000000 4 H 1.084947 2.137882 1.751089 0.000000 5 H 2.196298 1.076828 2.558380 3.073244 0.000000 6 C 2.506171 1.315660 3.170814 2.634098 2.072341 7 H 2.766452 2.092448 3.466728 2.446098 3.042139 8 H 3.486462 2.091101 4.079337 3.705076 2.415557 9 C 1.550822 2.536834 2.156403 2.169842 2.821329 10 C 2.536834 3.066507 3.455788 2.764451 3.437918 11 H 2.156403 3.455788 2.427706 2.495695 3.794146 12 H 2.169842 2.764451 2.495695 3.060313 2.615914 13 H 2.821329 3.437918 3.794146 2.615914 4.063258 14 C 3.612415 3.760558 4.501311 3.988795 3.845178 15 H 3.937410 3.955672 4.676598 4.548659 3.742633 16 H 4.481435 4.527757 5.441378 4.695202 4.679639 6 7 8 9 10 6 C 0.000000 7 H 1.074592 0.000000 8 H 1.073284 1.824469 0.000000 9 C 3.612415 3.937410 4.481435 0.000000 10 C 3.760558 3.955672 4.527757 1.508290 0.000000 11 H 4.501311 4.676598 5.441378 1.086957 2.130687 12 H 3.988795 4.548659 4.695202 1.084947 2.137882 13 H 3.845178 3.742633 4.679639 2.196298 1.076828 14 C 4.390034 4.744717 4.922503 2.506171 1.315660 15 H 4.744717 5.295540 5.164939 2.766452 2.092448 16 H 4.922503 5.164939 5.364025 3.486462 2.091101 11 12 13 14 15 11 H 0.000000 12 H 1.751089 0.000000 13 H 2.558380 3.073244 0.000000 14 C 3.170814 2.634098 2.072341 0.000000 15 H 3.466728 2.446098 3.042139 1.074592 0.000000 16 H 4.079337 3.705076 2.415557 1.073284 1.824469 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.128362 0.764712 1.074571 2 6 0 0.510307 1.445840 -0.109956 3 1 0 0.280402 1.181022 1.991672 4 1 0 -1.196745 0.953509 1.079212 5 1 0 1.570442 1.288886 -0.215016 6 6 0 -0.128362 2.191260 -0.985976 7 1 0 -1.186207 2.367192 -0.916981 8 1 0 0.378069 2.655232 -1.810717 9 6 0 0.128362 -0.764712 1.074571 10 6 0 -0.510307 -1.445840 -0.109956 11 1 0 -0.280402 -1.181022 1.991672 12 1 0 1.196745 -0.953509 1.079212 13 1 0 -1.570442 -1.288886 -0.215016 14 6 0 0.128362 -2.191260 -0.985976 15 1 0 1.186207 -2.367192 -0.916981 16 1 0 -0.378069 -2.655232 -1.810717 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7446595 2.1866096 1.7839106 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 218.7382854693 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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 (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) 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=4687432. SCF Done: E(RHF) = -231.691667021 A.U. after 8 cycles Convg = 0.5468D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000009264 0.000004962 -0.000002045 2 6 -0.000014627 -0.000007130 0.000002994 3 1 -0.000004072 -0.000001320 -0.000000554 4 1 -0.000001414 -0.000001259 -0.000002366 5 1 0.000003532 0.000002602 0.000001132 6 6 -0.000005300 0.000006975 -0.000000128 7 1 0.000002305 -0.000001719 -0.000001499 8 1 0.000002851 -0.000003113 0.000000022 9 6 -0.000009268 0.000004955 0.000002045 10 6 0.000014632 -0.000007119 -0.000002994 11 1 0.000004073 -0.000001317 0.000000554 12 1 0.000001415 -0.000001258 0.000002366 13 1 -0.000003534 0.000002599 -0.000001132 14 6 0.000005295 0.000006979 0.000000128 15 1 -0.000002304 -0.000001721 0.000001499 16 1 -0.000002848 -0.000003115 -0.000000022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014632 RMS 0.000004751 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000010273 RMS 0.000003237 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 1 2 3 4 5 6 DE= -2.78D-08 DEPred=-3.57D-08 R= 7.78D-01 Trust test= 7.78D-01 RLast= 3.41D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00141 0.00312 0.00662 0.01727 0.01848 Eigenvalues --- 0.03202 0.03202 0.03270 0.03731 0.04125 Eigenvalues --- 0.04984 0.05421 0.05443 0.09226 0.09390 Eigenvalues --- 0.12665 0.12760 0.15446 0.16000 0.16000 Eigenvalues --- 0.16000 0.16007 0.16089 0.20599 0.21963 Eigenvalues --- 0.22000 0.22800 0.28646 0.31563 0.32098 Eigenvalues --- 0.35190 0.35284 0.35410 0.35715 0.36315 Eigenvalues --- 0.36411 0.36610 0.36812 0.36876 0.37723 Eigenvalues --- 0.62983 0.65007 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.61186691D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.84601 0.15553 -0.00232 0.00477 -0.00398 Iteration 1 RMS(Cart)= 0.00009036 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.06D-13 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85025 0.00001 -0.00001 0.00003 0.00002 2.85028 R2 2.05405 0.00000 0.00001 -0.00001 0.00000 2.05405 R3 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R4 2.93063 0.00001 0.00002 -0.00002 0.00000 2.93063 R5 2.03491 0.00000 0.00000 0.00000 0.00000 2.03491 R6 2.48624 0.00000 0.00000 0.00000 0.00000 2.48623 R7 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R8 2.02821 0.00000 0.00000 0.00000 0.00000 2.02821 R9 2.85025 0.00001 -0.00001 0.00003 0.00002 2.85028 R10 2.05405 0.00000 0.00001 -0.00001 0.00000 2.05405 R11 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R12 2.03491 0.00000 0.00000 0.00000 0.00000 2.03491 R13 2.48624 0.00000 0.00000 0.00000 0.00000 2.48623 R14 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R15 2.02821 0.00000 0.00000 0.00000 0.00000 2.02821 A1 1.90755 -0.00001 0.00001 -0.00005 -0.00004 1.90750 A2 1.91958 0.00000 -0.00002 0.00000 -0.00001 1.91956 A3 1.95548 0.00001 0.00002 0.00002 0.00004 1.95552 A4 1.87556 0.00000 -0.00001 0.00001 0.00000 1.87556 A5 1.89175 0.00000 0.00001 0.00000 0.00000 1.89175 A6 1.91201 0.00000 -0.00001 0.00002 0.00001 1.91201 A7 2.01272 -0.00001 0.00001 -0.00004 -0.00003 2.01269 A8 2.18123 0.00000 0.00000 0.00001 0.00001 2.18124 A9 2.08924 0.00000 -0.00001 0.00003 0.00002 2.08926 A10 2.12690 0.00000 -0.00001 0.00001 0.00000 2.12690 A11 2.12648 0.00000 0.00001 -0.00001 0.00000 2.12648 A12 2.02981 0.00000 0.00000 0.00000 0.00000 2.02980 A13 1.95548 0.00001 0.00002 0.00002 0.00004 1.95552 A14 1.89175 0.00000 0.00001 0.00000 0.00000 1.89175 A15 1.91201 0.00000 -0.00001 0.00002 0.00001 1.91201 A16 1.90755 -0.00001 0.00001 -0.00005 -0.00004 1.90750 A17 1.91958 0.00000 -0.00002 0.00000 -0.00001 1.91956 A18 1.87556 0.00000 -0.00001 0.00001 0.00000 1.87556 A19 2.01272 -0.00001 0.00001 -0.00004 -0.00003 2.01269 A20 2.18123 0.00000 0.00000 0.00001 0.00001 2.18124 A21 2.08924 0.00000 -0.00001 0.00003 0.00002 2.08926 A22 2.12690 0.00000 -0.00001 0.00001 0.00000 2.12690 A23 2.12648 0.00000 0.00001 -0.00001 0.00000 2.12648 A24 2.02981 0.00000 0.00000 0.00000 0.00000 2.02980 D1 1.11779 0.00000 0.00010 0.00004 0.00014 1.11793 D2 -2.02302 0.00000 0.00009 -0.00002 0.00008 -2.02294 D3 -3.11029 0.00000 0.00008 0.00003 0.00011 -3.11018 D4 0.03208 0.00000 0.00008 -0.00003 0.00005 0.03213 D5 -0.97929 0.00000 0.00007 0.00007 0.00013 -0.97915 D6 2.16308 0.00000 0.00007 0.00001 0.00007 2.16316 D7 -1.11997 0.00000 0.00008 -0.00011 -0.00003 -1.11999 D8 3.05695 0.00000 0.00006 -0.00006 0.00000 3.05695 D9 1.01535 0.00000 0.00007 -0.00008 -0.00001 1.01534 D10 3.05695 0.00000 0.00006 -0.00006 0.00000 3.05695 D11 0.95069 0.00000 0.00003 -0.00001 0.00002 0.95071 D12 -1.09091 0.00000 0.00004 -0.00003 0.00001 -1.09090 D13 1.01535 0.00000 0.00007 -0.00008 -0.00001 1.01534 D14 -1.09091 0.00000 0.00004 -0.00003 0.00001 -1.09090 D15 -3.13251 0.00000 0.00006 -0.00005 0.00001 -3.13251 D16 -0.00570 0.00000 -0.00004 0.00002 -0.00002 -0.00572 D17 3.13879 0.00000 0.00003 0.00007 0.00010 3.13889 D18 3.13670 0.00000 -0.00004 -0.00004 -0.00008 3.13662 D19 -0.00199 0.00000 0.00003 0.00001 0.00004 -0.00196 D20 -0.97929 0.00000 0.00007 0.00007 0.00013 -0.97915 D21 2.16308 0.00000 0.00007 0.00001 0.00007 2.16316 D22 1.11779 0.00000 0.00010 0.00004 0.00014 1.11793 D23 -2.02302 0.00000 0.00009 -0.00002 0.00008 -2.02294 D24 -3.11029 0.00000 0.00008 0.00003 0.00011 -3.11018 D25 0.03208 0.00000 0.00008 -0.00003 0.00005 0.03213 D26 -0.00570 0.00000 -0.00004 0.00002 -0.00002 -0.00572 D27 3.13879 0.00000 0.00003 0.00007 0.00010 3.13889 D28 3.13670 0.00000 -0.00004 -0.00004 -0.00008 3.13662 D29 -0.00199 0.00000 0.00003 0.00001 0.00004 -0.00196 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000297 0.001800 YES RMS Displacement 0.000090 0.001200 YES Predicted change in Energy=-2.412823D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5083 -DE/DX = 0.0 ! ! R2 R(1,3) 1.087 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0849 -DE/DX = 0.0 ! ! R4 R(1,9) 1.5508 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0768 -DE/DX = 0.0 ! ! R6 R(2,6) 1.3157 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0746 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0733 -DE/DX = 0.0 ! ! R9 R(9,10) 1.5083 -DE/DX = 0.0 ! ! R10 R(9,11) 1.087 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0849 -DE/DX = 0.0 ! ! R12 R(10,13) 1.0768 -DE/DX = 0.0 ! ! R13 R(10,14) 1.3157 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0746 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0733 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.2943 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.9836 -DE/DX = 0.0 ! ! A3 A(2,1,9) 112.0405 -DE/DX = 0.0 ! ! A4 A(3,1,4) 107.4615 -DE/DX = 0.0 ! ! A5 A(3,1,9) 108.389 -DE/DX = 0.0 ! ! A6 A(4,1,9) 109.5498 -DE/DX = 0.0 ! ! A7 A(1,2,5) 115.3201 -DE/DX = 0.0 ! ! A8 A(1,2,6) 124.9751 -DE/DX = 0.0 ! ! A9 A(5,2,6) 119.7048 -DE/DX = 0.0 ! ! A10 A(2,6,7) 121.8623 -DE/DX = 0.0 ! ! A11 A(2,6,8) 121.8382 -DE/DX = 0.0 ! ! A12 A(7,6,8) 116.2993 -DE/DX = 0.0 ! ! A13 A(1,9,10) 112.0405 -DE/DX = 0.0 ! ! A14 A(1,9,11) 108.389 -DE/DX = 0.0 ! ! A15 A(1,9,12) 109.5498 -DE/DX = 0.0 ! ! A16 A(10,9,11) 109.2943 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.9836 -DE/DX = 0.0 ! ! A18 A(11,9,12) 107.4615 -DE/DX = 0.0 ! ! A19 A(9,10,13) 115.3201 -DE/DX = 0.0 ! ! A20 A(9,10,14) 124.9751 -DE/DX = 0.0 ! ! A21 A(13,10,14) 119.7048 -DE/DX = 0.0 ! ! A22 A(10,14,15) 121.8623 -DE/DX = 0.0 ! ! A23 A(10,14,16) 121.8382 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.2993 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 64.0448 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -115.9105 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) -178.2065 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) 1.8382 -DE/DX = 0.0 ! ! D5 D(9,1,2,5) -56.1091 -DE/DX = 0.0 ! ! D6 D(9,1,2,6) 123.9356 -DE/DX = 0.0 ! ! D7 D(2,1,9,10) -64.1694 -DE/DX = 0.0 ! ! D8 D(2,1,9,11) 175.1506 -DE/DX = 0.0 ! ! D9 D(2,1,9,12) 58.1754 -DE/DX = 0.0 ! ! D10 D(3,1,9,10) 175.1506 -DE/DX = 0.0 ! ! D11 D(3,1,9,11) 54.4706 -DE/DX = 0.0 ! ! D12 D(3,1,9,12) -62.5047 -DE/DX = 0.0 ! ! D13 D(4,1,9,10) 58.1754 -DE/DX = 0.0 ! ! D14 D(4,1,9,11) -62.5047 -DE/DX = 0.0 ! ! D15 D(4,1,9,12) -179.4799 -DE/DX = 0.0 ! ! D16 D(1,2,6,7) -0.3267 -DE/DX = 0.0 ! ! D17 D(1,2,6,8) 179.8392 -DE/DX = 0.0 ! ! D18 D(5,2,6,7) 179.7198 -DE/DX = 0.0 ! ! D19 D(5,2,6,8) -0.1143 -DE/DX = 0.0 ! ! D20 D(1,9,10,13) -56.1091 -DE/DX = 0.0 ! ! D21 D(1,9,10,14) 123.9356 -DE/DX = 0.0 ! ! D22 D(11,9,10,13) 64.0448 -DE/DX = 0.0 ! ! D23 D(11,9,10,14) -115.9105 -DE/DX = 0.0 ! ! D24 D(12,9,10,13) -178.2065 -DE/DX = 0.0 ! ! D25 D(12,9,10,14) 1.8382 -DE/DX = 0.0 ! ! D26 D(9,10,14,15) -0.3267 -DE/DX = 0.0 ! ! D27 D(9,10,14,16) 179.8392 -DE/DX = 0.0 ! ! D28 D(13,10,14,15) 179.7198 -DE/DX = 0.0 ! ! D29 D(13,10,14,16) -0.1143 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.732083 1.073887 0.256745 2 6 0 -1.511592 -0.110939 -0.256568 3 1 0 -1.212288 1.990804 -0.075132 4 1 0 -0.736135 1.078527 1.341674 5 1 0 -1.537474 -0.216009 -1.327944 6 6 0 -2.136994 -0.987198 0.499742 7 1 0 -2.130190 -0.918199 1.572095 8 1 0 -2.680133 -1.812147 0.079746 9 6 0 0.731261 1.074447 -0.256746 10 6 0 1.511677 -0.109782 0.256568 11 1 0 1.210764 1.991732 0.075129 12 1 0 0.735309 1.079088 -1.341676 13 1 0 1.537639 -0.214830 1.327945 14 6 0 2.137749 -0.985563 -0.499741 15 1 0 2.130892 -0.916571 -1.572094 16 1 0 2.681520 -1.810095 -0.079743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508290 0.000000 3 H 1.086957 2.130687 0.000000 4 H 1.084947 2.137882 1.751089 0.000000 5 H 2.196298 1.076828 2.558380 3.073244 0.000000 6 C 2.506171 1.315660 3.170814 2.634098 2.072341 7 H 2.766452 2.092448 3.466728 2.446098 3.042139 8 H 3.486462 2.091101 4.079337 3.705076 2.415557 9 C 1.550822 2.536834 2.156403 2.169842 2.821329 10 C 2.536834 3.066507 3.455788 2.764451 3.437918 11 H 2.156403 3.455788 2.427706 2.495695 3.794146 12 H 2.169842 2.764451 2.495695 3.060313 2.615914 13 H 2.821329 3.437918 3.794146 2.615914 4.063258 14 C 3.612415 3.760558 4.501311 3.988795 3.845178 15 H 3.937410 3.955672 4.676598 4.548659 3.742633 16 H 4.481435 4.527757 5.441378 4.695202 4.679639 6 7 8 9 10 6 C 0.000000 7 H 1.074592 0.000000 8 H 1.073284 1.824469 0.000000 9 C 3.612415 3.937410 4.481435 0.000000 10 C 3.760558 3.955672 4.527757 1.508290 0.000000 11 H 4.501311 4.676598 5.441378 1.086957 2.130687 12 H 3.988795 4.548659 4.695202 1.084947 2.137882 13 H 3.845178 3.742633 4.679639 2.196298 1.076828 14 C 4.390034 4.744717 4.922503 2.506171 1.315660 15 H 4.744717 5.295540 5.164939 2.766452 2.092448 16 H 4.922503 5.164939 5.364025 3.486462 2.091101 11 12 13 14 15 11 H 0.000000 12 H 1.751089 0.000000 13 H 2.558380 3.073244 0.000000 14 C 3.170814 2.634098 2.072341 0.000000 15 H 3.466728 2.446098 3.042139 1.074592 0.000000 16 H 4.079337 3.705076 2.415557 1.073284 1.824469 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.128362 0.764712 1.074571 2 6 0 0.510307 1.445840 -0.109956 3 1 0 0.280402 1.181022 1.991672 4 1 0 -1.196745 0.953509 1.079212 5 1 0 1.570442 1.288886 -0.215016 6 6 0 -0.128362 2.191260 -0.985976 7 1 0 -1.186207 2.367192 -0.916981 8 1 0 0.378069 2.655232 -1.810717 9 6 0 0.128362 -0.764712 1.074571 10 6 0 -0.510307 -1.445840 -0.109956 11 1 0 -0.280402 -1.181022 1.991672 12 1 0 1.196745 -0.953509 1.079212 13 1 0 -1.570442 -1.288886 -0.215016 14 6 0 0.128362 -2.191260 -0.985976 15 1 0 1.186207 -2.367192 -0.916981 16 1 0 -0.378069 -2.655232 -1.810717 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7446595 2.1866096 1.7839106 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16997 -11.16967 -11.16879 -11.16861 -11.15427 Alpha occ. eigenvalues -- -11.15427 -1.09908 -1.04818 -0.97732 -0.86486 Alpha occ. eigenvalues -- -0.75868 -0.75498 -0.64666 -0.63627 -0.59999 Alpha occ. eigenvalues -- -0.59898 -0.55352 -0.52382 -0.49999 -0.47375 Alpha occ. eigenvalues -- -0.46622 -0.36010 -0.35782 Alpha virt. eigenvalues -- 0.19004 0.19676 0.28444 0.28764 0.30652 Alpha virt. eigenvalues -- 0.32443 0.33118 0.35710 0.36483 0.37662 Alpha virt. eigenvalues -- 0.38333 0.38905 0.44018 0.50064 0.52804 Alpha virt. eigenvalues -- 0.59280 0.61877 0.84680 0.90494 0.93240 Alpha virt. eigenvalues -- 0.94760 0.94782 1.01701 1.02383 1.05186 Alpha virt. eigenvalues -- 1.08798 1.09197 1.12179 1.12277 1.14998 Alpha virt. eigenvalues -- 1.19762 1.23006 1.27926 1.30673 1.34604 Alpha virt. eigenvalues -- 1.35057 1.37257 1.40327 1.40429 1.44116 Alpha virt. eigenvalues -- 1.46235 1.48701 1.62138 1.62821 1.65843 Alpha virt. eigenvalues -- 1.72967 1.76961 1.97845 2.18688 2.25560 Alpha virt. eigenvalues -- 2.49056 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.458653 0.267077 0.387702 0.391223 -0.041260 -0.078349 2 C 0.267077 5.266748 -0.048813 -0.050528 0.398152 0.549010 3 H 0.387702 -0.048813 0.503809 -0.023223 -0.000154 0.000533 4 H 0.391223 -0.050528 -0.023223 0.501007 0.002267 0.001954 5 H -0.041260 0.398152 -0.000154 0.002267 0.461019 -0.040205 6 C -0.078349 0.549010 0.000533 0.001954 -0.040205 5.187656 7 H -0.001964 -0.055068 0.000080 0.002358 0.002328 0.399978 8 H 0.002631 -0.051146 -0.000064 0.000056 -0.002165 0.396374 9 C 0.248416 -0.090307 -0.045026 -0.041200 -0.000404 0.000848 10 C -0.090307 0.001762 0.003923 -0.001258 0.000186 0.000696 11 H -0.045026 0.003923 -0.001409 -0.001294 -0.000024 -0.000049 12 H -0.041200 -0.001258 -0.001294 0.002908 0.001946 0.000080 13 H -0.000404 0.000186 -0.000024 0.001946 0.000019 0.000060 14 C 0.000848 0.000696 -0.000049 0.000080 0.000060 -0.000064 15 H 0.000001 0.000027 0.000000 0.000004 0.000028 0.000000 16 H -0.000071 0.000006 0.000001 0.000001 0.000001 0.000004 7 8 9 10 11 12 1 C -0.001964 0.002631 0.248416 -0.090307 -0.045026 -0.041200 2 C -0.055068 -0.051146 -0.090307 0.001762 0.003923 -0.001258 3 H 0.000080 -0.000064 -0.045026 0.003923 -0.001409 -0.001294 4 H 0.002358 0.000056 -0.041200 -0.001258 -0.001294 0.002908 5 H 0.002328 -0.002165 -0.000404 0.000186 -0.000024 0.001946 6 C 0.399978 0.396374 0.000848 0.000696 -0.000049 0.000080 7 H 0.472004 -0.021818 0.000001 0.000027 0.000000 0.000004 8 H -0.021818 0.467188 -0.000071 0.000006 0.000001 0.000001 9 C 0.000001 -0.000071 5.458653 0.267077 0.387702 0.391223 10 C 0.000027 0.000006 0.267077 5.266748 -0.048813 -0.050528 11 H 0.000000 0.000001 0.387702 -0.048813 0.503809 -0.023223 12 H 0.000004 0.000001 0.391223 -0.050528 -0.023223 0.501007 13 H 0.000028 0.000001 -0.041260 0.398152 -0.000154 0.002267 14 C 0.000000 0.000004 -0.078349 0.549010 0.000533 0.001954 15 H 0.000000 0.000000 -0.001964 -0.055068 0.000080 0.002358 16 H 0.000000 0.000000 0.002631 -0.051146 -0.000064 0.000056 13 14 15 16 1 C -0.000404 0.000848 0.000001 -0.000071 2 C 0.000186 0.000696 0.000027 0.000006 3 H -0.000024 -0.000049 0.000000 0.000001 4 H 0.001946 0.000080 0.000004 0.000001 5 H 0.000019 0.000060 0.000028 0.000001 6 C 0.000060 -0.000064 0.000000 0.000004 7 H 0.000028 0.000000 0.000000 0.000000 8 H 0.000001 0.000004 0.000000 0.000000 9 C -0.041260 -0.078349 -0.001964 0.002631 10 C 0.398152 0.549010 -0.055068 -0.051146 11 H -0.000154 0.000533 0.000080 -0.000064 12 H 0.002267 0.001954 0.002358 0.000056 13 H 0.461019 -0.040205 0.002328 -0.002165 14 C -0.040205 5.187656 0.399978 0.396374 15 H 0.002328 0.399978 0.472004 -0.021818 16 H -0.002165 0.396374 -0.021818 0.467188 Mulliken atomic charges: 1 1 C -0.457970 2 C -0.190465 3 H 0.224008 4 H 0.213698 5 H 0.218208 6 C -0.418525 7 H 0.202042 8 H 0.209003 9 C -0.457970 10 C -0.190465 11 H 0.224008 12 H 0.213698 13 H 0.218208 14 C -0.418525 15 H 0.202042 16 H 0.209003 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.020263 2 C 0.027743 6 C -0.007480 9 C -0.020263 10 C 0.027743 14 C -0.007480 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 735.8181 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.3806 Tot= 0.3806 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.4079 YY= -41.6939 ZZ= -38.3910 XY= -0.7724 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4230 YY= -2.8630 ZZ= 0.4399 XY= -0.7724 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.2403 XYY= 0.0000 XXY= 0.0000 XXZ= -0.8912 XZZ= 0.0000 YZZ= 0.0000 YYZ= -8.1939 XYZ= -0.5207 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -93.7678 YYYY= -710.6062 ZZZZ= -250.2973 XXXY= -11.0234 XXXZ= 0.0000 YYYX= -18.4561 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -121.3870 XXZZ= -59.5114 YYZZ= -136.8242 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 1.6524 N-N= 2.187382854693D+02 E-N=-9.757276509777D+02 KE= 2.312793206485D+02 Symmetry A KE= 1.166988400289D+02 Symmetry B KE= 1.145804806195D+02 1|1|UNPC-CHWS-272|FOpt|RHF|3-21G|C6H10|YC5410|07-Feb-2013|0||# opt hf/ 3-21g geom=connectivity||chairberny irc analysis||0,1|C,-0.7320828499, 1.0738868508,0.25674477|C,-1.511592442,-0.1109392393,-0.2565676225|H,- 1.2122878332,1.990804138,-0.0751322755|H,-0.7361350253,1.0785267156,1. 3416739857|H,-1.5374737879,-0.2160093734,-1.3279444636|C,-2.136994008, -0.9871982013,0.4997422064|H,-2.1301895018,-0.9181992456,1.5720951945| H,-2.680133178,-1.8121468936,0.079745798|C,0.7312605902,1.0744465231,- 0.2567464972|C,1.5116769223,-0.1097816905,0.2565677995|H,1.2107635446, 1.9917316658,0.0751290741|H,0.7353092134,1.0790877444,-1.3416757204|H, 1.5376386898,-0.2148302596,1.3279448095|C,2.1377490701,-0.9855628748,- 0.4997406212|H,2.1308917487,-0.916570872,-1.5720937202|H,2.681519568,- 1.8100948845,-0.079742887||Version=EM64W-G09RevC.01|State=1-A|HF=-231. 691667|RMSD=5.468e-009|RMSF=4.751e-006|Dipole=-0.0000573,0.1497264,-0. 0000001|Quadrupole=-2.207299,0.3270804,1.8802186,-0.0009699,0.1186971, 0.0000467|PG=C02 [X(C6H10)]||@ K N O W I N G IS A BARRIER WHICH PREVENTS LEARNING -- TEACHING OF THE BENE GESSERIT Job cpu time: 0 days 0 hours 0 minutes 17.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 07 14:19:12 2013.