Entering Link 1 = C:\G09W\l1.exe PID= 3976. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, 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 A.02, 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, 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, 2009. ****************************************** Gaussian 09: IA32W-G09RevA.02 11-Jun-2009 09-Dec-2009 ****************************************** %mem=500MB %chk=C:\Documents and Settings\jlm07\Desktop\module 3\anti1 C2h\anti_hex_opt .ch k -------------------------------- # 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; ------------ gauche opt 5 ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.27536 -1.57882 0.24526 C 0.66913 -0.38347 0.00391 C -1.24697 -1.32707 1.38666 C -2.43702 -0.78174 1.24904 C 1.51477 -0.0588 1.22443 C 2.6989 -0.57705 1.47299 H -0.83019 -1.77998 -0.6663 H 0.31982 -2.46069 0.46277 H 0.07689 0.48486 -0.26903 H 1.31743 -0.61004 -0.83728 H -0.91319 -1.62515 2.36578 H -3.08671 -0.62525 2.0891 H -2.8129 -0.46847 0.29157 H 1.09179 0.64752 1.91807 H 3.25694 -0.31413 2.35148 H 3.16121 -1.2859 0.80968 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5425 estimate D2E/DX2 ! ! R2 R(1,3) 1.5199 estimate D2E/DX2 ! ! R3 R(1,7) 1.0859 estimate D2E/DX2 ! ! R4 R(1,8) 1.0859 estimate D2E/DX2 ! ! R5 R(2,5) 1.5199 estimate D2E/DX2 ! ! R6 R(2,9) 1.0859 estimate D2E/DX2 ! ! R7 R(2,10) 1.0859 estimate D2E/DX2 ! ! R8 R(3,4) 1.3163 estimate D2E/DX2 ! ! R9 R(3,11) 1.0765 estimate D2E/DX2 ! ! R10 R(4,12) 1.0734 estimate D2E/DX2 ! ! R11 R(4,13) 1.0753 estimate D2E/DX2 ! ! R12 R(5,6) 1.3163 estimate D2E/DX2 ! ! R13 R(5,14) 1.0765 estimate D2E/DX2 ! ! R14 R(6,15) 1.0734 estimate D2E/DX2 ! ! R15 R(6,16) 1.0753 estimate D2E/DX2 ! ! A1 A(2,1,3) 112.3688 estimate D2E/DX2 ! ! A2 A(2,1,7) 108.9694 estimate D2E/DX2 ! ! A3 A(2,1,8) 108.9701 estimate D2E/DX2 ! ! A4 A(3,1,7) 109.5391 estimate D2E/DX2 ! ! A5 A(3,1,8) 109.5391 estimate D2E/DX2 ! ! A6 A(7,1,8) 107.3217 estimate D2E/DX2 ! ! A7 A(1,2,5) 112.3688 estimate D2E/DX2 ! ! A8 A(1,2,9) 108.9694 estimate D2E/DX2 ! ! A9 A(1,2,10) 108.9701 estimate D2E/DX2 ! ! A10 A(5,2,9) 109.5391 estimate D2E/DX2 ! ! A11 A(5,2,10) 109.5391 estimate D2E/DX2 ! ! A12 A(9,2,10) 107.3217 estimate D2E/DX2 ! ! A13 A(1,3,4) 124.6148 estimate D2E/DX2 ! ! A14 A(1,3,11) 116.0364 estimate D2E/DX2 ! ! A15 A(4,3,11) 119.3488 estimate D2E/DX2 ! ! A16 A(3,4,12) 121.721 estimate D2E/DX2 ! ! A17 A(3,4,13) 121.9958 estimate D2E/DX2 ! ! A18 A(12,4,13) 116.2831 estimate D2E/DX2 ! ! A19 A(2,5,6) 124.6148 estimate D2E/DX2 ! ! A20 A(2,5,14) 116.0364 estimate D2E/DX2 ! ! A21 A(6,5,14) 119.3488 estimate D2E/DX2 ! ! A22 A(5,6,15) 121.721 estimate D2E/DX2 ! ! A23 A(5,6,16) 121.9958 estimate D2E/DX2 ! ! A24 A(15,6,16) 116.2831 estimate D2E/DX2 ! ! D1 D(3,1,2,5) 60.0 estimate D2E/DX2 ! ! D2 D(3,1,2,9) -61.5935 estimate D2E/DX2 ! ! D3 D(3,1,2,10) -178.4059 estimate D2E/DX2 ! ! D4 D(7,1,2,5) -178.4065 estimate D2E/DX2 ! ! D5 D(7,1,2,9) 60.0 estimate D2E/DX2 ! ! D6 D(7,1,2,10) -56.8124 estimate D2E/DX2 ! ! D7 D(8,1,2,5) -61.5941 estimate D2E/DX2 ! ! D8 D(8,1,2,9) 176.8124 estimate D2E/DX2 ! ! D9 D(8,1,2,10) 60.0 estimate D2E/DX2 ! ! D10 D(2,1,3,4) 90.0 estimate D2E/DX2 ! ! D11 D(2,1,3,11) -89.9997 estimate D2E/DX2 ! ! D12 D(7,1,3,4) -31.2679 estimate D2E/DX2 ! ! D13 D(7,1,3,11) 148.7324 estimate D2E/DX2 ! ! D14 D(8,1,3,4) -148.7311 estimate D2E/DX2 ! ! D15 D(8,1,3,11) 31.2692 estimate D2E/DX2 ! ! D16 D(1,2,5,6) 90.0 estimate D2E/DX2 ! ! D17 D(1,2,5,14) -90.0003 estimate D2E/DX2 ! ! D18 D(9,2,5,6) -148.7321 estimate D2E/DX2 ! ! D19 D(9,2,5,14) 31.2676 estimate D2E/DX2 ! ! D20 D(10,2,5,6) -31.2689 estimate D2E/DX2 ! ! D21 D(10,2,5,14) 148.7308 estimate D2E/DX2 ! ! D22 D(1,3,4,12) -179.9995 estimate D2E/DX2 ! ! D23 D(1,3,4,13) 0.0009 estimate D2E/DX2 ! ! D24 D(11,3,4,12) 0.0002 estimate D2E/DX2 ! ! D25 D(11,3,4,13) -179.9994 estimate D2E/DX2 ! ! D26 D(2,5,6,15) 179.9995 estimate D2E/DX2 ! ! D27 D(2,5,6,16) -0.0009 estimate D2E/DX2 ! ! D28 D(14,5,6,15) -0.0002 estimate D2E/DX2 ! ! D29 D(14,5,6,16) 179.9994 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 -0.275361 -1.578820 0.245255 2 6 0 0.669125 -0.383469 0.003905 3 6 0 -1.246968 -1.327067 1.386660 4 6 0 -2.437017 -0.781740 1.249042 5 6 0 1.514768 -0.058802 1.224431 6 6 0 2.698900 -0.577054 1.472994 7 1 0 -0.830188 -1.779978 -0.666300 8 1 0 0.319816 -2.460685 0.462766 9 1 0 0.076892 0.484861 -0.269027 10 1 0 1.317428 -0.610043 -0.837285 11 1 0 -0.913191 -1.625150 2.365777 12 1 0 -3.086707 -0.625246 2.089100 13 1 0 -2.812897 -0.468465 0.291569 14 1 0 1.091785 0.647518 1.918066 15 1 0 3.256944 -0.314130 2.351482 16 1 0 3.161207 -1.285901 0.809676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542455 0.000000 3 C 1.519936 2.544367 0.000000 4 C 2.513103 3.370030 1.316259 0.000000 5 C 2.544367 1.519936 3.043354 4.017443 0.000000 6 C 3.370030 2.513103 4.017443 5.144871 1.316259 7 H 1.085924 2.155771 2.143240 2.692010 3.469312 8 H 1.085925 2.155782 2.143241 3.322231 2.788743 9 H 2.155771 1.085924 2.788726 3.198211 2.143240 10 H 2.155782 1.085925 3.469320 4.298615 2.143241 11 H 2.214856 3.102247 1.076537 2.068933 3.106622 12 H 3.494672 4.302646 2.090601 1.073445 4.716151 13 H 2.770221 3.494918 2.094888 1.075259 4.445980 14 H 3.102252 2.214856 3.106629 3.865594 1.076537 15 H 4.302651 3.494672 4.716158 5.818524 2.090601 16 H 3.494906 2.770221 4.445966 5.638026 2.094888 6 7 8 9 10 6 C 0.000000 7 H 4.298612 0.000000 8 H 3.198228 1.749475 0.000000 9 H 3.322233 2.471865 3.044795 0.000000 10 H 2.692015 2.451578 2.471889 1.749475 0.000000 11 H 3.865588 3.037162 2.416584 3.517756 4.033077 12 H 5.818518 3.743997 4.197404 4.098958 5.287755 13 H 5.638037 2.562950 3.716469 3.094185 4.284149 14 H 2.068933 4.033071 3.517778 2.416577 3.037159 15 H 1.073445 5.287756 4.098983 4.197403 3.743998 16 H 1.075259 4.284139 3.094182 3.716477 2.562964 11 12 13 14 15 11 H 0.000000 12 H 2.408429 0.000000 13 H 3.041241 1.825012 0.000000 14 H 3.063559 4.371382 4.374638 0.000000 15 H 4.371385 6.356693 6.411711 2.408429 0.000000 16 H 4.374615 6.411694 6.051988 3.041241 1.825012 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.548827 0.812907 0.541830 2 6 0 -0.548827 0.812906 -0.541832 3 6 0 1.454204 -0.404349 0.448097 4 6 0 2.558685 -0.461528 -0.265619 5 6 0 -1.454205 -0.404349 -0.448095 6 6 0 -2.558686 -0.461526 0.265620 7 1 0 1.143257 1.716206 0.442164 8 1 0 0.078829 0.841477 1.520358 9 1 0 -0.078816 0.841462 -1.520353 10 1 0 -1.143259 1.716207 -0.442186 11 1 0 1.147149 -1.266428 1.015079 12 1 0 3.164309 -1.347209 -0.298340 13 1 0 2.904893 0.373778 -0.847502 14 1 0 -1.147156 -1.266427 -1.015083 15 1 0 -3.164318 -1.347202 0.298332 16 1 0 -2.904878 0.373772 0.847524 --------------------------------------------------------------------- Rotational constants (GHZ): 8.1909805 1.8054838 1.7012167 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.8702573674 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.689678256 A.U. after 11 cycles Convg = 0.4716D-08 -V/T = 2.0019 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17122 -11.17112 -11.16780 -11.16760 -11.15663 Alpha occ. eigenvalues -- -11.15662 -1.09822 -1.04831 -0.97572 -0.86789 Alpha occ. eigenvalues -- -0.77093 -0.73283 -0.66374 -0.63191 -0.61263 Alpha occ. eigenvalues -- -0.56290 -0.55334 -0.54984 -0.49434 -0.47612 Alpha occ. eigenvalues -- -0.45659 -0.37163 -0.35218 Alpha virt. eigenvalues -- 0.18075 0.19260 0.27643 0.29888 0.30605 Alpha virt. eigenvalues -- 0.31786 0.34340 0.35276 0.36207 0.37441 Alpha virt. eigenvalues -- 0.38623 0.38712 0.46891 0.49988 0.51749 Alpha virt. eigenvalues -- 0.58618 0.60223 0.85310 0.87560 0.93169 Alpha virt. eigenvalues -- 0.95480 0.98441 1.01403 1.01468 1.04966 Alpha virt. eigenvalues -- 1.07657 1.08429 1.11437 1.12229 1.14057 Alpha virt. eigenvalues -- 1.19530 1.22379 1.30079 1.31081 1.33943 Alpha virt. eigenvalues -- 1.34546 1.36501 1.39510 1.40261 1.44309 Alpha virt. eigenvalues -- 1.44934 1.45092 1.60487 1.63905 1.65838 Alpha virt. eigenvalues -- 1.71890 1.77968 1.97053 2.09621 2.36075 Alpha virt. eigenvalues -- 2.50745 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.448878 0.248530 0.270969 -0.083376 -0.091209 0.000834 2 C 0.248530 5.448880 -0.091209 0.000834 0.270967 -0.083376 3 C 0.270969 -0.091209 5.295417 0.532820 -0.001246 0.000090 4 C -0.083376 0.000834 0.532820 5.209799 0.000090 0.000003 5 C -0.091209 0.270967 -0.001246 0.000090 5.295419 0.532820 6 C 0.000834 -0.083376 0.000090 0.000003 0.532820 5.209800 7 H 0.388247 -0.041144 -0.047100 -0.000092 0.004066 -0.000045 8 H 0.385699 -0.045673 -0.043244 0.002484 -0.001325 0.002102 9 H -0.045674 0.385699 -0.001325 0.002102 -0.043244 0.002484 10 H -0.041143 0.388247 0.004065 -0.000045 -0.047100 -0.000092 11 H -0.037307 0.000620 0.400685 -0.043159 0.001685 0.000168 12 H 0.002435 -0.000048 -0.050443 0.396742 0.000000 0.000000 13 H -0.001876 0.000170 -0.054781 0.399758 0.000001 0.000000 14 H 0.000620 -0.037307 0.001685 0.000168 0.400685 -0.043159 15 H -0.000048 0.002435 0.000000 0.000000 -0.050443 0.396742 16 H 0.000170 -0.001876 0.000001 0.000000 -0.054781 0.399758 7 8 9 10 11 12 1 C 0.388247 0.385699 -0.045674 -0.041143 -0.037307 0.002435 2 C -0.041144 -0.045673 0.385699 0.388247 0.000620 -0.000048 3 C -0.047100 -0.043244 -0.001325 0.004065 0.400685 -0.050443 4 C -0.000092 0.002484 0.002102 -0.000045 -0.043159 0.396742 5 C 0.004066 -0.001325 -0.043244 -0.047100 0.001685 0.000000 6 C -0.000045 0.002102 0.002484 -0.000092 0.000168 0.000000 7 H 0.499129 -0.023398 -0.001113 -0.001534 0.002090 0.000023 8 H -0.023398 0.501655 0.003221 -0.001113 -0.001692 -0.000054 9 H -0.001113 0.003221 0.501655 -0.023398 0.000082 -0.000015 10 H -0.001534 -0.001113 -0.023398 0.499126 -0.000030 0.000001 11 H 0.002090 -0.001692 0.000082 -0.000030 0.449525 -0.002113 12 H 0.000023 -0.000054 -0.000015 0.000001 -0.002113 0.465161 13 H 0.001669 0.000035 0.000267 -0.000005 0.002273 -0.021852 14 H -0.000030 0.000082 -0.001692 0.002090 -0.000036 -0.000001 15 H 0.000001 -0.000015 -0.000054 0.000023 -0.000001 0.000000 16 H -0.000005 0.000267 0.000035 0.001668 -0.000001 0.000000 13 14 15 16 1 C -0.001876 0.000620 -0.000048 0.000170 2 C 0.000170 -0.037307 0.002435 -0.001876 3 C -0.054781 0.001685 0.000000 0.000001 4 C 0.399758 0.000168 0.000000 0.000000 5 C 0.000001 0.400685 -0.050443 -0.054781 6 C 0.000000 -0.043159 0.396742 0.399758 7 H 0.001669 -0.000030 0.000001 -0.000005 8 H 0.000035 0.000082 -0.000015 0.000267 9 H 0.000267 -0.001692 -0.000054 0.000035 10 H -0.000005 0.002090 0.000023 0.001668 11 H 0.002273 -0.000036 -0.000001 -0.000001 12 H -0.021852 -0.000001 0.000000 0.000000 13 H 0.471661 -0.000001 0.000000 0.000000 14 H -0.000001 0.449525 -0.002113 0.002273 15 H 0.000000 -0.002113 0.465161 -0.021852 16 H 0.000000 0.002273 -0.021852 0.471661 Mulliken atomic charges: 1 1 C -0.445750 2 C -0.445750 3 C -0.216384 4 C -0.418128 5 C -0.216384 6 C -0.418128 7 H 0.219237 8 H 0.220968 9 H 0.220970 10 H 0.219238 11 H 0.227209 12 H 0.210165 13 H 0.202681 14 H 0.227209 15 H 0.210165 16 H 0.202681 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.005544 2 C -0.005543 3 C 0.010825 4 C -0.005282 5 C 0.010825 6 C -0.005282 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 772.6940 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.1474 Z= 0.0000 Tot= 0.1474 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.6982 YY= -37.1503 ZZ= -39.9738 XY= 0.0000 XZ= -2.5654 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7574 YY= 1.7905 ZZ= -1.0331 XY= 0.0000 XZ= -2.5654 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0001 YYY= -1.1412 ZZZ= 0.0001 XYY= 0.0000 XXY= -3.4372 XXZ= 0.0000 XZZ= -0.0001 YZZ= 0.6178 YYZ= -0.0001 XYZ= -2.3861 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -789.6498 YYYY= -159.8423 ZZZZ= -113.2414 XXXY= 0.0005 XXXZ= -37.3033 YYYX= -0.0001 YYYZ= 0.0000 ZZZX= -4.1376 ZZZY= 0.0001 XXYY= -144.0237 XXZZ= -159.9200 YYZZ= -46.4755 XXYZ= 0.0001 YYXZ= 0.1016 ZZXY= 0.0000 N-N= 2.178702573674D+02 E-N=-9.739611536264D+02 KE= 2.312615077089D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006432048 -0.003523625 0.001703767 2 6 0.006312386 0.004068444 0.000532717 3 6 0.001826706 -0.002335879 -0.000402133 4 6 0.000324889 0.000191029 -0.000849199 5 6 -0.001718365 0.001845544 -0.001612071 6 6 -0.000243244 -0.000568805 -0.000693458 7 1 -0.000157823 0.000968542 0.000494090 8 1 -0.000144493 0.001630047 0.000213570 9 1 0.000082806 -0.001344531 0.000951515 10 1 0.000082661 -0.000630082 0.000897619 11 1 0.000654748 0.001190777 -0.000712704 12 1 0.000149636 0.000686930 -0.000037130 13 1 -0.000302052 -0.000871493 -0.000125398 14 1 -0.000608625 -0.001400416 -0.000147836 15 1 -0.000162110 -0.000630951 0.000268022 16 1 0.000334928 0.000724469 -0.000481372 ------------------------------------------------------------------- Cartesian Forces: Max 0.006432048 RMS 0.001757761 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004142409 RMS 0.001097162 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. Eigenvalues --- 0.00230 0.00502 0.00502 0.01619 0.01619 Eigenvalues --- 0.03196 0.03196 0.03196 0.03196 0.04046 Eigenvalues --- 0.04046 0.05373 0.05373 0.09233 0.09233 Eigenvalues --- 0.12775 0.12775 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21964 0.21964 Eigenvalues --- 0.22000 0.22000 0.28303 0.30373 0.30373 Eigenvalues --- 0.35288 0.35288 0.35288 0.35288 0.36416 Eigenvalues --- 0.36416 0.36573 0.36573 0.36798 0.36798 Eigenvalues --- 0.62873 0.628731000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.50139115D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.758 Iteration 1 RMS(Cart)= 0.06576881 RMS(Int)= 0.00223535 Iteration 2 RMS(Cart)= 0.00269637 RMS(Int)= 0.00003619 Iteration 3 RMS(Cart)= 0.00000187 RMS(Int)= 0.00003617 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003617 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91482 0.00414 0.00000 0.01104 0.01104 2.92586 R2 2.87226 -0.00348 0.00000 -0.00865 -0.00865 2.86361 R3 2.05210 -0.00051 0.00000 -0.00110 -0.00110 2.05100 R4 2.05210 -0.00136 0.00000 -0.00291 -0.00291 2.04919 R5 2.87226 -0.00348 0.00000 -0.00865 -0.00865 2.86361 R6 2.05210 -0.00136 0.00000 -0.00291 -0.00291 2.04919 R7 2.05210 -0.00051 0.00000 -0.00110 -0.00110 2.05100 R8 2.48737 -0.00005 0.00000 -0.00006 -0.00006 2.48731 R9 2.03436 -0.00077 0.00000 -0.00161 -0.00161 2.03275 R10 2.02852 -0.00002 0.00000 -0.00004 -0.00004 2.02848 R11 2.03195 -0.00004 0.00000 -0.00008 -0.00008 2.03187 R12 2.48737 -0.00005 0.00000 -0.00006 -0.00006 2.48731 R13 2.03436 -0.00077 0.00000 -0.00161 -0.00161 2.03275 R14 2.02852 -0.00002 0.00000 -0.00004 -0.00004 2.02848 R15 2.03195 -0.00004 0.00000 -0.00008 -0.00008 2.03187 A1 1.96121 -0.00133 0.00000 -0.00645 -0.00648 1.95473 A2 1.90187 0.00094 0.00000 0.00638 0.00640 1.90828 A3 1.90189 -0.00078 0.00000 -0.00870 -0.00873 1.89316 A4 1.91182 0.00008 0.00000 0.00161 0.00162 1.91344 A5 1.91182 0.00076 0.00000 -0.00012 -0.00019 1.91163 A6 1.87312 0.00040 0.00000 0.00793 0.00795 1.88106 A7 1.96121 -0.00133 0.00000 -0.00645 -0.00647 1.95473 A8 1.90187 -0.00078 0.00000 -0.00869 -0.00872 1.89315 A9 1.90189 0.00094 0.00000 0.00637 0.00639 1.90828 A10 1.91182 0.00076 0.00000 -0.00012 -0.00019 1.91163 A11 1.91182 0.00008 0.00000 0.00161 0.00162 1.91344 A12 1.87312 0.00040 0.00000 0.00793 0.00795 1.88107 A13 2.17494 -0.00173 0.00000 -0.00593 -0.00603 2.16891 A14 2.02522 0.00039 0.00000 0.00075 0.00065 2.02587 A15 2.08303 0.00134 0.00000 0.00518 0.00507 2.08810 A16 2.12443 0.00030 0.00000 0.00143 0.00142 2.12586 A17 2.12923 -0.00022 0.00000 -0.00103 -0.00103 2.12820 A18 2.02952 -0.00009 0.00000 -0.00040 -0.00041 2.02912 A19 2.17494 -0.00173 0.00000 -0.00593 -0.00603 2.16891 A20 2.02522 0.00039 0.00000 0.00075 0.00065 2.02587 A21 2.08303 0.00134 0.00000 0.00518 0.00507 2.08810 A22 2.12443 0.00030 0.00000 0.00143 0.00142 2.12586 A23 2.12923 -0.00022 0.00000 -0.00103 -0.00103 2.12820 A24 2.02952 -0.00009 0.00000 -0.00040 -0.00041 2.02912 D1 1.04720 -0.00013 0.00000 0.00979 0.00983 1.05703 D2 -1.07501 0.00032 0.00000 0.02021 0.02020 -1.05480 D3 -3.11377 -0.00025 0.00000 0.01202 0.01204 -3.10173 D4 -3.11378 -0.00025 0.00000 0.01202 0.01205 -3.10173 D5 1.04720 0.00020 0.00000 0.02244 0.02242 1.06962 D6 -0.99156 -0.00037 0.00000 0.01425 0.01426 -0.97731 D7 -1.07502 0.00032 0.00000 0.02022 0.02021 -1.05481 D8 3.08596 0.00077 0.00000 0.03064 0.03059 3.11654 D9 1.04720 0.00020 0.00000 0.02244 0.02242 1.06962 D10 1.57080 0.00096 0.00000 0.07493 0.07495 1.64574 D11 -1.57079 0.00158 0.00000 0.10156 0.10154 -1.46925 D12 -0.54573 0.00059 0.00000 0.07000 0.07001 -0.47571 D13 2.59587 0.00121 0.00000 0.09662 0.09661 2.69248 D14 -2.59585 -0.00038 0.00000 0.05951 0.05953 -2.53632 D15 0.54575 0.00024 0.00000 0.08614 0.08612 0.63187 D16 1.57080 0.00096 0.00000 0.07492 0.07493 1.64573 D17 -1.57080 0.00158 0.00000 0.10155 0.10154 -1.46926 D18 -2.59587 -0.00038 0.00000 0.05952 0.05953 -2.53634 D19 0.54572 0.00024 0.00000 0.08615 0.08613 0.63186 D20 -0.54575 0.00059 0.00000 0.07000 0.07001 -0.47573 D21 2.59584 0.00121 0.00000 0.09663 0.09662 2.69246 D22 -3.14158 0.00090 0.00000 0.02696 0.02698 -3.11461 D23 0.00002 0.00112 0.00000 0.03184 0.03186 0.03187 D24 0.00000 0.00026 0.00000 -0.00049 -0.00051 -0.00050 D25 -3.14158 0.00048 0.00000 0.00439 0.00437 -3.13721 D26 3.14158 0.00090 0.00000 0.02697 0.02699 -3.11461 D27 -0.00002 0.00112 0.00000 0.03187 0.03189 0.03187 D28 0.00000 0.00026 0.00000 -0.00048 -0.00050 -0.00051 D29 3.14158 0.00048 0.00000 0.00441 0.00439 -3.13721 Item Value Threshold Converged? Maximum Force 0.004142 0.000450 NO RMS Force 0.001097 0.000300 NO Maximum Displacement 0.237155 0.001800 NO RMS Displacement 0.065427 0.001200 NO Predicted change in Energy=-7.739990D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.288520 -1.569579 0.257438 2 6 0 0.680762 -0.385751 0.020223 3 6 0 -1.257901 -1.291593 1.388513 4 6 0 -2.466473 -0.796849 1.224076 5 6 0 1.524589 -0.089175 1.243460 6 6 0 2.731072 -0.574392 1.446978 7 1 0 -0.840779 -1.770265 -0.655087 8 1 0 0.297295 -2.451791 0.490702 9 1 0 0.096277 0.490359 -0.238035 10 1 0 1.326595 -0.613266 -0.821860 11 1 0 -0.898736 -1.499653 2.380890 12 1 0 -3.112225 -0.592549 2.056845 13 1 0 -2.864025 -0.578858 0.249126 14 1 0 1.072819 0.542689 1.987607 15 1 0 3.284756 -0.357368 2.340607 16 1 0 3.219029 -1.206129 0.726628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548298 0.000000 3 C 1.515357 2.539918 0.000000 4 C 2.504992 3.394607 1.316229 0.000000 5 C 2.539921 1.515358 3.034650 4.053364 0.000000 6 C 3.394604 2.504992 4.053357 5.207077 1.316229 7 H 1.085342 2.165181 2.139958 2.668648 3.467782 8 H 1.084384 2.153351 2.137933 3.303799 2.766740 9 H 2.153348 1.084384 2.766733 3.219063 2.137934 10 H 2.165182 1.085342 3.467780 4.313575 2.139958 11 H 2.210499 3.050957 1.075687 2.071220 3.025838 12 H 3.487946 4.310145 2.091375 1.073423 4.734451 13 H 2.759497 3.557415 2.094237 1.075219 4.526414 14 H 3.050967 2.210499 3.025848 3.860561 1.075687 15 H 4.310145 3.487947 4.734448 5.875068 2.091375 16 H 3.557405 2.759498 4.526400 5.721879 2.094237 6 7 8 9 10 6 C 0.000000 7 H 4.313573 0.000000 8 H 3.219062 1.752861 0.000000 9 H 3.303802 2.482424 3.037716 0.000000 10 H 2.668651 2.462513 2.482429 1.752861 0.000000 11 H 3.860544 3.048565 2.431022 3.436418 3.999424 12 H 5.875065 3.728413 4.187411 4.090679 5.290605 13 H 5.721886 2.516064 3.682415 3.184955 4.325446 14 H 2.071220 3.999430 3.436433 2.431018 3.048563 15 H 1.073423 5.290605 4.090683 4.187414 3.728415 16 H 1.075219 4.325439 3.184944 3.682421 2.516071 11 12 13 14 15 11 H 0.000000 12 H 2.413997 0.000000 13 H 3.042145 1.824730 0.000000 14 H 2.865809 4.336837 4.447350 0.000000 15 H 4.336824 6.407590 6.498528 2.413996 0.000000 16 H 4.447328 6.498518 6.133924 3.042145 1.824730 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.557803 0.798038 -0.536807 2 6 0 0.557802 0.798039 0.536809 3 6 0 -1.458064 -0.415292 -0.419900 4 6 0 -2.591630 -0.435431 0.248740 5 6 0 1.458068 -0.415289 0.419905 6 6 0 2.591627 -0.435431 -0.248746 7 1 0 -1.150109 1.702300 -0.439592 8 1 0 -0.092193 0.810920 -1.516058 9 1 0 0.092189 0.810919 1.516057 10 1 0 1.150107 1.702302 0.439596 11 1 0 -1.110743 -1.310238 -0.905227 12 1 0 -3.187180 -1.325157 0.325857 13 1 0 -2.975288 0.438270 0.744270 14 1 0 1.110755 -1.310232 0.905244 15 1 0 3.187181 -1.325154 -0.325858 16 1 0 2.975276 0.438267 -0.744289 --------------------------------------------------------------------- Rotational constants (GHZ): 8.5485653 1.7806756 1.6748789 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.8549720284 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.690576103 A.U. after 12 cycles Convg = 0.9389D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003210020 -0.002800864 0.001592812 2 6 0.003101598 0.003297201 0.000441113 3 6 0.001189079 0.000510593 -0.000849468 4 6 -0.000481543 -0.000574331 -0.000079200 5 6 -0.001110248 -0.000872965 -0.000634397 6 6 0.000501019 0.000485379 -0.000285513 7 1 0.000284653 0.001065906 0.000095812 8 1 0.000134341 -0.000009790 -0.000358411 9 1 -0.000097171 -0.000159055 -0.000334357 10 1 -0.000318860 -0.000909448 0.000545558 11 1 0.000346665 0.000640136 -0.000171117 12 1 -0.000112703 0.000075292 -0.000050921 13 1 0.000068873 -0.000212536 0.000044315 14 1 -0.000343279 -0.000655383 0.000108250 15 1 0.000115308 -0.000087575 0.000001013 16 1 -0.000067714 0.000207440 -0.000065489 ------------------------------------------------------------------- Cartesian Forces: Max 0.003297201 RMS 0.001033921 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002147293 RMS 0.000492152 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 Update second derivatives using D2CorX and points 1 2 DE= -8.98D-04 DEPred=-7.74D-04 R= 1.16D+00 SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.16D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00244 0.00502 0.01624 0.01864 Eigenvalues --- 0.03193 0.03196 0.03197 0.03411 0.04101 Eigenvalues --- 0.04492 0.05397 0.05545 0.09087 0.09157 Eigenvalues --- 0.12725 0.12879 0.15946 0.15997 0.16000 Eigenvalues --- 0.16000 0.16000 0.16022 0.21838 0.21974 Eigenvalues --- 0.22001 0.22758 0.27729 0.30312 0.30373 Eigenvalues --- 0.35251 0.35288 0.35288 0.35784 0.36416 Eigenvalues --- 0.36511 0.36573 0.36602 0.36798 0.36804 Eigenvalues --- 0.62873 0.629071000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.41280861D-04 EMin= 2.29844112D-03 Quartic linear search produced a step of 1.02903. Iteration 1 RMS(Cart)= 0.12538431 RMS(Int)= 0.00669049 Iteration 2 RMS(Cart)= 0.01061838 RMS(Int)= 0.00005227 Iteration 3 RMS(Cart)= 0.00004392 RMS(Int)= 0.00004756 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004756 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92586 0.00215 0.01136 0.00653 0.01789 2.94375 R2 2.86361 -0.00139 -0.00890 -0.00251 -0.01141 2.85220 R3 2.05100 -0.00042 -0.00113 -0.00150 -0.00263 2.04837 R4 2.04919 0.00000 -0.00300 0.00213 -0.00087 2.04832 R5 2.86361 -0.00139 -0.00890 -0.00251 -0.01141 2.85220 R6 2.04919 0.00000 -0.00299 0.00213 -0.00087 2.04832 R7 2.05100 -0.00042 -0.00113 -0.00150 -0.00263 2.04837 R8 2.48731 0.00023 -0.00006 0.00073 0.00067 2.48798 R9 2.03275 -0.00017 -0.00165 0.00029 -0.00136 2.03139 R10 2.02848 0.00004 -0.00004 0.00025 0.00021 2.02869 R11 2.03187 -0.00011 -0.00008 -0.00052 -0.00059 2.03128 R12 2.48731 0.00023 -0.00006 0.00073 0.00067 2.48798 R13 2.03275 -0.00017 -0.00165 0.00029 -0.00136 2.03139 R14 2.02848 0.00004 -0.00004 0.00025 0.00021 2.02869 R15 2.03187 -0.00011 -0.00008 -0.00052 -0.00059 2.03128 A1 1.95473 -0.00067 -0.00667 -0.00279 -0.00950 1.94522 A2 1.90828 -0.00003 0.00659 -0.00991 -0.00331 1.90497 A3 1.89316 -0.00028 -0.00898 0.00068 -0.00831 1.88485 A4 1.91344 0.00023 0.00167 0.00003 0.00165 1.91508 A5 1.91163 0.00062 -0.00020 0.01089 0.01056 1.92218 A6 1.88106 0.00014 0.00818 0.00125 0.00939 1.89046 A7 1.95473 -0.00067 -0.00666 -0.00280 -0.00951 1.94522 A8 1.89315 -0.00028 -0.00897 0.00068 -0.00830 1.88486 A9 1.90828 -0.00003 0.00657 -0.00990 -0.00332 1.90496 A10 1.91163 0.00062 -0.00020 0.01089 0.01056 1.92218 A11 1.91344 0.00023 0.00166 0.00003 0.00165 1.91508 A12 1.88107 0.00014 0.00818 0.00124 0.00939 1.89046 A13 2.16891 -0.00018 -0.00620 0.00294 -0.00337 2.16555 A14 2.02587 -0.00009 0.00067 -0.00174 -0.00118 2.02469 A15 2.08810 0.00027 0.00522 -0.00045 0.00466 2.09277 A16 2.12586 0.00026 0.00147 0.00202 0.00347 2.12933 A17 2.12820 -0.00024 -0.00106 -0.00209 -0.00317 2.12503 A18 2.02912 -0.00002 -0.00042 0.00006 -0.00037 2.02875 A19 2.16891 -0.00018 -0.00620 0.00294 -0.00337 2.16554 A20 2.02587 -0.00009 0.00067 -0.00174 -0.00118 2.02469 A21 2.08810 0.00027 0.00522 -0.00045 0.00466 2.09277 A22 2.12586 0.00026 0.00147 0.00202 0.00347 2.12933 A23 2.12820 -0.00024 -0.00106 -0.00209 -0.00317 2.12503 A24 2.02912 -0.00002 -0.00042 0.00006 -0.00037 2.02875 D1 1.05703 0.00026 0.01012 0.00617 0.01634 1.07337 D2 -1.05480 0.00009 0.02079 -0.00613 0.01464 -1.04016 D3 -3.10173 0.00009 0.01239 -0.00250 0.00994 -3.09179 D4 -3.10173 0.00009 0.01240 -0.00250 0.00994 -3.09179 D5 1.06962 -0.00008 0.02307 -0.01480 0.00824 1.07786 D6 -0.97731 -0.00008 0.01467 -0.01116 0.00354 -0.97377 D7 -1.05481 0.00009 0.02080 -0.00614 0.01465 -1.04016 D8 3.11654 -0.00008 0.03147 -0.01844 0.01295 3.12949 D9 1.06962 -0.00008 0.02307 -0.01480 0.00824 1.07786 D10 1.64574 0.00062 0.07712 0.10334 0.18050 1.82624 D11 -1.46925 0.00053 0.10449 0.07025 0.17475 -1.29450 D12 -0.47571 0.00094 0.07204 0.11775 0.18983 -0.28588 D13 2.69248 0.00085 0.09941 0.08466 0.18408 2.87656 D14 -2.53632 0.00026 0.06126 0.10975 0.17097 -2.36535 D15 0.63187 0.00017 0.08862 0.07666 0.16523 0.79710 D16 1.64573 0.00062 0.07711 0.10336 0.18049 1.82622 D17 -1.46926 0.00053 0.10449 0.07026 0.17475 -1.29452 D18 -2.53634 0.00026 0.06126 0.10976 0.17098 -2.36536 D19 0.63186 0.00017 0.08863 0.07666 0.16523 0.79709 D20 -0.47573 0.00094 0.07205 0.11775 0.18984 -0.28589 D21 2.69246 0.00085 0.09942 0.08465 0.18409 2.87655 D22 -3.11461 -0.00002 0.02776 -0.02642 0.00135 -3.11325 D23 0.03187 0.00010 0.03278 -0.02302 0.00978 0.04166 D24 -0.00050 0.00006 -0.00052 0.00776 0.00722 0.00672 D25 -3.13721 0.00019 0.00450 0.01117 0.01565 -3.12156 D26 -3.11461 -0.00002 0.02778 -0.02643 0.00136 -3.11325 D27 0.03187 0.00010 0.03281 -0.02304 0.00979 0.04167 D28 -0.00051 0.00006 -0.00052 0.00776 0.00723 0.00672 D29 -3.13721 0.00019 0.00452 0.01116 0.01566 -3.12155 Item Value Threshold Converged? Maximum Force 0.002147 0.000450 NO RMS Force 0.000492 0.000300 NO Maximum Displacement 0.444111 0.001800 NO RMS Displacement 0.122525 0.001200 NO Predicted change in Energy=-8.657716D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.322337 -1.543174 0.275633 2 6 0 0.711925 -0.400004 0.051804 3 6 0 -1.287106 -1.205126 1.386031 4 6 0 -2.534533 -0.831792 1.191249 5 6 0 1.551767 -0.166370 1.283925 6 6 0 2.802917 -0.556786 1.408786 7 1 0 -0.868958 -1.713303 -0.644805 8 1 0 0.224710 -2.446754 0.518897 9 1 0 0.165529 0.500626 -0.203560 10 1 0 1.352196 -0.658433 -0.783787 11 1 0 -0.895267 -1.264640 2.385265 12 1 0 -3.185064 -0.574296 2.005486 13 1 0 -2.962200 -0.779521 0.206469 14 1 0 1.063170 0.335955 2.099089 15 1 0 3.361909 -0.395398 2.310982 16 1 0 3.325878 -1.045157 0.606646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557766 0.000000 3 C 1.509318 2.534662 0.000000 4 C 2.497645 3.467602 1.316584 0.000000 5 C 2.534661 1.509318 3.024672 4.141162 0.000000 6 C 3.467594 2.497645 4.141154 5.348956 1.316584 7 H 1.083949 2.170072 2.134804 2.631026 3.460190 8 H 1.083925 2.155166 2.139895 3.267045 2.747089 9 H 2.155171 1.083925 2.747097 3.318308 2.139895 10 H 2.170069 1.083949 3.460188 4.363197 2.134804 11 H 2.203719 2.962381 1.074965 2.073699 2.899503 12 H 3.482287 4.362771 2.093780 1.073535 4.808807 13 H 2.748968 3.696910 2.092473 1.074905 4.681106 14 H 2.962388 2.203720 2.899514 3.889894 1.074965 15 H 4.362763 3.482287 4.808798 6.017664 2.093780 16 H 3.696899 2.748968 4.681096 5.893361 2.092473 6 7 8 9 10 6 C 0.000000 7 H 4.363191 0.000000 8 H 3.318288 1.757345 0.000000 9 H 3.267047 2.483213 3.035210 0.000000 10 H 2.631026 2.462842 2.483204 1.757345 0.000000 11 H 3.889876 3.063221 2.476908 3.308091 3.932107 12 H 6.017664 3.699423 4.164446 4.154734 5.326711 13 H 5.893365 2.445052 3.610218 3.404348 4.428237 14 H 2.073699 3.932115 3.308095 2.476907 3.063220 15 H 1.073535 5.326705 4.154714 4.164448 3.699423 16 H 1.074905 4.428228 3.404323 3.610220 2.445052 11 12 13 14 15 11 H 0.000000 12 H 2.421566 0.000000 13 H 3.042154 1.824348 0.000000 14 H 2.545442 4.345666 4.585836 0.000000 15 H 4.345647 6.556539 6.676142 2.421566 0.000000 16 H 4.585818 6.676139 6.306395 3.042154 1.824348 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.583925 0.774258 -0.515449 2 6 0 0.583928 0.774262 0.515451 3 6 0 -1.473086 -0.432992 -0.342303 4 6 0 -2.665922 -0.396952 0.213788 5 6 0 1.473088 -0.432989 0.342311 6 6 0 2.665917 -0.396955 -0.213796 7 1 0 -1.167514 1.679255 -0.391550 8 1 0 -0.152732 0.780490 -1.509897 9 1 0 0.152740 0.780503 1.509901 10 1 0 1.167515 1.679258 0.391540 11 1 0 -1.070844 -1.368072 -0.687810 12 1 0 -3.260260 -1.281540 0.343185 13 1 0 -3.104307 0.523965 0.553127 14 1 0 1.070853 -1.368065 0.687838 15 1 0 3.260253 -1.281544 -0.343192 16 1 0 3.104298 0.523960 -0.553149 --------------------------------------------------------------------- Rotational constants (GHZ): 9.3279493 1.7202245 1.6093299 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.3949606843 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.691341976 A.U. after 12 cycles Convg = 0.4294D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001465711 0.001364078 0.000290661 2 6 -0.001520489 -0.001113230 0.000735414 3 6 -0.001334596 -0.000390704 -0.001043572 4 6 -0.000393716 -0.000948132 0.000659023 5 6 0.001441832 -0.000099844 -0.000966463 6 6 0.000348821 0.001154444 0.000185537 7 1 0.000053523 0.000036405 -0.000353729 8 1 -0.000350722 -0.000924364 -0.000035318 9 1 0.000374795 0.000812633 -0.000420531 10 1 -0.000018353 -0.000195910 -0.000300957 11 1 -0.000161555 0.000514050 0.000390044 12 1 0.000101891 -0.000171734 0.000053052 13 1 0.000173765 0.000616089 -0.000007018 14 1 0.000108826 -0.000273522 0.000596694 15 1 -0.000102383 0.000174510 -0.000042361 16 1 -0.000187349 -0.000554769 0.000259525 ------------------------------------------------------------------- Cartesian Forces: Max 0.001520489 RMS 0.000664799 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002571115 RMS 0.000659867 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 2 3 DE= -7.66D-04 DEPred=-8.66D-04 R= 8.85D-01 SS= 1.41D+00 RLast= 6.19D-01 DXNew= 8.4853D-01 1.8557D+00 Trust test= 8.85D-01 RLast= 6.19D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00207 0.00283 0.00502 0.01628 0.01872 Eigenvalues --- 0.03196 0.03197 0.03225 0.03459 0.04183 Eigenvalues --- 0.04544 0.05445 0.05783 0.09028 0.09112 Eigenvalues --- 0.12650 0.12889 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16082 0.21984 0.22001 Eigenvalues --- 0.22518 0.24219 0.27676 0.30373 0.30980 Eigenvalues --- 0.35288 0.35288 0.35299 0.35884 0.36416 Eigenvalues --- 0.36555 0.36573 0.36675 0.36798 0.36804 Eigenvalues --- 0.62873 0.629151000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-6.94967420D-05. DIIS coeffs: 1.07498 -0.07498 Iteration 1 RMS(Cart)= 0.06592672 RMS(Int)= 0.00097521 Iteration 2 RMS(Cart)= 0.00167381 RMS(Int)= 0.00001613 Iteration 3 RMS(Cart)= 0.00000075 RMS(Int)= 0.00001612 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.94375 0.00022 0.00134 0.00375 0.00509 2.94884 R2 2.85220 0.00098 -0.00086 0.00125 0.00039 2.85259 R3 2.04837 0.00027 -0.00020 0.00051 0.00031 2.04868 R4 2.04832 0.00059 -0.00007 0.00109 0.00102 2.04934 R5 2.85220 0.00098 -0.00086 0.00125 0.00039 2.85259 R6 2.04832 0.00059 -0.00007 0.00109 0.00102 2.04934 R7 2.04837 0.00027 -0.00020 0.00051 0.00031 2.04868 R8 2.48798 -0.00014 0.00005 -0.00023 -0.00018 2.48780 R9 2.03139 0.00028 -0.00010 0.00041 0.00031 2.03170 R10 2.02869 -0.00006 0.00002 -0.00019 -0.00017 2.02851 R11 2.03128 -0.00003 -0.00004 -0.00013 -0.00017 2.03111 R12 2.48798 -0.00014 0.00005 -0.00023 -0.00018 2.48780 R13 2.03139 0.00028 -0.00010 0.00041 0.00031 2.03170 R14 2.02869 -0.00006 0.00002 -0.00019 -0.00017 2.02851 R15 2.03128 -0.00003 -0.00004 -0.00013 -0.00017 2.03111 A1 1.94522 0.00257 -0.00071 0.01274 0.01201 1.95723 A2 1.90497 -0.00101 -0.00025 -0.00585 -0.00608 1.89889 A3 1.88485 -0.00012 -0.00062 0.00296 0.00230 1.88715 A4 1.91508 -0.00074 0.00012 -0.00522 -0.00509 1.91000 A5 1.92218 -0.00090 0.00079 -0.00134 -0.00061 1.92157 A6 1.89046 0.00014 0.00070 -0.00363 -0.00294 1.88752 A7 1.94522 0.00257 -0.00071 0.01274 0.01201 1.95723 A8 1.88486 -0.00012 -0.00062 0.00296 0.00230 1.88716 A9 1.90496 -0.00101 -0.00025 -0.00585 -0.00607 1.89889 A10 1.92218 -0.00090 0.00079 -0.00134 -0.00061 1.92157 A11 1.91508 -0.00074 0.00012 -0.00522 -0.00509 1.91000 A12 1.89046 0.00014 0.00070 -0.00363 -0.00294 1.88752 A13 2.16555 0.00105 -0.00025 0.00366 0.00341 2.16895 A14 2.02469 -0.00008 -0.00009 0.00056 0.00048 2.02516 A15 2.09277 -0.00096 0.00035 -0.00421 -0.00386 2.08891 A16 2.12933 -0.00021 0.00026 -0.00099 -0.00075 2.12858 A17 2.12503 0.00014 -0.00024 0.00070 0.00044 2.12547 A18 2.02875 0.00007 -0.00003 0.00044 0.00039 2.02914 A19 2.16554 0.00105 -0.00025 0.00366 0.00341 2.16895 A20 2.02469 -0.00008 -0.00009 0.00056 0.00048 2.02516 A21 2.09277 -0.00096 0.00035 -0.00421 -0.00386 2.08891 A22 2.12933 -0.00021 0.00026 -0.00099 -0.00075 2.12858 A23 2.12503 0.00014 -0.00024 0.00069 0.00044 2.12547 A24 2.02875 0.00007 -0.00003 0.00044 0.00039 2.02914 D1 1.07337 0.00031 0.00123 0.05461 0.05587 1.12924 D2 -1.04016 -0.00007 0.00110 0.04649 0.04759 -0.99257 D3 -3.09179 0.00037 0.00075 0.05236 0.05312 -3.03867 D4 -3.09179 0.00037 0.00075 0.05236 0.05312 -3.03867 D5 1.07786 -0.00002 0.00062 0.04424 0.04484 1.12270 D6 -0.97377 0.00043 0.00027 0.05011 0.05037 -0.92340 D7 -1.04016 -0.00007 0.00110 0.04649 0.04759 -0.99257 D8 3.12949 -0.00046 0.00097 0.03837 0.03931 -3.11438 D9 1.07786 -0.00002 0.00062 0.04424 0.04484 1.12270 D10 1.82624 -0.00017 0.01353 0.04038 0.05391 1.88015 D11 -1.29450 -0.00027 0.01310 0.03957 0.05266 -1.24184 D12 -0.28588 -0.00008 0.01423 0.04292 0.05716 -0.22872 D13 2.87656 -0.00019 0.01380 0.04211 0.05592 2.93248 D14 -2.36535 0.00075 0.01282 0.05145 0.06427 -2.30108 D15 0.79710 0.00065 0.01239 0.05064 0.06303 0.86012 D16 1.82622 -0.00017 0.01353 0.04038 0.05391 1.88013 D17 -1.29452 -0.00027 0.01310 0.03957 0.05267 -1.24185 D18 -2.36536 0.00075 0.01282 0.05145 0.06427 -2.30109 D19 0.79709 0.00065 0.01239 0.05064 0.06303 0.86012 D20 -0.28589 -0.00008 0.01423 0.04292 0.05716 -0.22873 D21 2.87655 -0.00019 0.01380 0.04211 0.05592 2.93247 D22 -3.11325 -0.00018 0.00010 -0.00124 -0.00114 -3.11439 D23 0.04166 -0.00061 0.00073 -0.01451 -0.01378 0.02788 D24 0.00672 -0.00006 0.00054 -0.00034 0.00020 0.00692 D25 -3.12156 -0.00049 0.00117 -0.01361 -0.01244 -3.13399 D26 -3.11325 -0.00018 0.00010 -0.00125 -0.00114 -3.11439 D27 0.04167 -0.00061 0.00073 -0.01451 -0.01378 0.02789 D28 0.00672 -0.00006 0.00054 -0.00035 0.00019 0.00692 D29 -3.12155 -0.00049 0.00117 -0.01361 -0.01244 -3.13399 Item Value Threshold Converged? Maximum Force 0.002571 0.000450 NO RMS Force 0.000660 0.000300 NO Maximum Displacement 0.165834 0.001800 NO RMS Displacement 0.065245 0.001200 NO Predicted change in Energy=-1.415830D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.333789 -1.528579 0.305998 2 6 0 0.719910 -0.398733 0.086457 3 6 0 -1.329559 -1.176136 1.384373 4 6 0 -2.586570 -0.857564 1.157271 5 6 0 1.593449 -0.191832 1.300043 6 6 0 2.858720 -0.548237 1.372183 7 1 0 -0.858522 -1.702895 -0.626512 8 1 0 0.195919 -2.437174 0.570443 9 1 0 0.188753 0.516504 -0.150777 10 1 0 1.339724 -0.659527 -0.763909 11 1 0 -0.954124 -1.176884 2.391819 12 1 0 -3.257076 -0.589120 1.951399 13 1 0 -2.998822 -0.852555 0.164673 14 1 0 1.118900 0.262487 2.151100 15 1 0 3.439330 -0.405316 2.263668 16 1 0 3.368293 -0.998613 0.539882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.560459 0.000000 3 C 1.509526 2.547404 0.000000 4 C 2.499990 3.505707 1.316488 0.000000 5 C 2.547404 1.509526 3.085440 4.235108 0.000000 6 C 3.505701 2.499990 4.235102 5.458301 1.316488 7 H 1.084114 2.168089 2.131434 2.623474 3.465124 8 H 1.084466 2.159641 2.140043 3.252965 2.743532 9 H 2.159643 1.084466 2.743536 3.361766 2.140044 10 H 2.168087 1.084114 3.465123 4.375607 2.131434 11 H 2.204349 2.953406 1.075128 2.071463 2.941501 12 H 3.483609 4.396667 2.093186 1.073443 4.910162 13 H 2.753067 3.747138 2.092561 1.074815 4.776460 14 H 2.953410 2.204350 2.941507 3.996589 1.075128 15 H 4.396660 3.483610 4.910156 6.143298 2.093186 16 H 3.747129 2.753067 4.776452 5.988444 2.092561 6 7 8 9 10 6 C 0.000000 7 H 4.375603 0.000000 8 H 3.361752 1.756050 0.000000 9 H 3.252968 2.499768 3.040464 0.000000 10 H 2.623475 2.437166 2.499763 1.756050 0.000000 11 H 3.996577 3.065314 2.495664 3.261676 3.935482 12 H 6.143299 3.693127 4.152772 4.185127 5.339328 13 H 5.988446 2.435146 3.589155 3.483456 4.441003 14 H 2.071463 3.935486 3.261677 2.495664 3.065314 15 H 1.073443 5.339324 4.185113 4.152775 3.693127 16 H 1.074815 4.440996 3.483439 3.589158 2.435147 11 12 13 14 15 11 H 0.000000 12 H 2.417235 0.000000 13 H 3.040751 1.824414 0.000000 14 H 2.535185 4.462542 4.705832 0.000000 15 H 4.462530 6.706202 6.786428 2.417235 0.000000 16 H 4.705819 6.786426 6.379833 3.040751 1.824414 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.592321 0.741748 -0.507851 2 6 0 0.592323 0.741751 0.507852 3 6 0 -1.511216 -0.439447 -0.310172 4 6 0 -2.721732 -0.359582 0.201114 5 6 0 1.511218 -0.439445 0.310179 6 6 0 2.721728 -0.359583 -0.201120 7 1 0 -1.155107 1.660580 -0.388168 8 1 0 -0.177663 0.727721 -1.509813 9 1 0 0.177668 0.727731 1.509816 10 1 0 1.155108 1.660583 0.388160 11 1 0 -1.117248 -1.397256 -0.598773 12 1 0 -3.335018 -1.228286 0.347783 13 1 0 -3.151338 0.580909 0.494617 14 1 0 1.117254 -1.397252 0.598793 15 1 0 3.335014 -1.228289 -0.347789 16 1 0 3.151331 0.580905 -0.494636 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9053066 1.6594215 1.5599653 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.5310101162 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.691489229 A.U. after 11 cycles Convg = 0.2457D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001525386 0.001667002 -0.000118400 2 6 -0.001546090 -0.001571758 0.000507906 3 6 0.000075424 0.000440444 -0.000438530 4 6 -0.000014211 0.000049308 0.000123711 5 6 -0.000041873 -0.000594672 -0.000192182 6 6 0.000000546 0.000013649 0.000133151 7 1 0.000086039 -0.000067389 -0.000346756 8 1 -0.000127252 -0.000474014 -0.000030566 9 1 0.000141131 0.000409760 -0.000231898 10 1 -0.000048922 -0.000101421 -0.000345683 11 1 -0.000039667 0.000068714 0.000440807 12 1 0.000012647 -0.000349651 0.000097920 13 1 -0.000020100 0.000088745 0.000004581 14 1 -0.000006534 0.000142450 0.000424569 15 1 -0.000013831 0.000355201 -0.000075522 16 1 0.000017307 -0.000076366 0.000046891 ------------------------------------------------------------------- Cartesian Forces: Max 0.001667002 RMS 0.000510072 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002079734 RMS 0.000325323 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 3 4 DE= -1.47D-04 DEPred=-1.42D-04 R= 1.04D+00 SS= 1.41D+00 RLast= 2.51D-01 DXNew= 1.4270D+00 7.5284D-01 Trust test= 1.04D+00 RLast= 2.51D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00198 0.00282 0.00502 0.01624 0.01902 Eigenvalues --- 0.03196 0.03196 0.03303 0.03376 0.04108 Eigenvalues --- 0.04577 0.05426 0.05572 0.09140 0.09157 Eigenvalues --- 0.12703 0.12726 0.15837 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16016 0.21993 0.22000 Eigenvalues --- 0.22286 0.23217 0.29439 0.30373 0.32133 Eigenvalues --- 0.35231 0.35288 0.35288 0.35683 0.36416 Eigenvalues --- 0.36524 0.36573 0.36580 0.36798 0.36805 Eigenvalues --- 0.62873 0.629081000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.74424683D-05. DIIS coeffs: 1.04143 -0.00121 -0.04022 Iteration 1 RMS(Cart)= 0.01616034 RMS(Int)= 0.00008877 Iteration 2 RMS(Cart)= 0.00014547 RMS(Int)= 0.00000399 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000399 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.94884 -0.00208 0.00093 -0.00676 -0.00583 2.94301 R2 2.85259 0.00022 -0.00044 0.00073 0.00029 2.85288 R3 2.04868 0.00027 -0.00009 0.00097 0.00088 2.04956 R4 2.04934 0.00033 0.00001 0.00082 0.00083 2.05017 R5 2.85259 0.00022 -0.00044 0.00073 0.00029 2.85288 R6 2.04934 0.00033 0.00001 0.00082 0.00083 2.05017 R7 2.04868 0.00027 -0.00009 0.00097 0.00088 2.04956 R8 2.48780 -0.00007 0.00002 -0.00024 -0.00022 2.48758 R9 2.03170 0.00040 -0.00004 0.00110 0.00106 2.03276 R10 2.02851 -0.00002 0.00000 -0.00013 -0.00013 2.02838 R11 2.03111 0.00000 -0.00003 0.00003 0.00000 2.03110 R12 2.48780 -0.00007 0.00002 -0.00024 -0.00022 2.48758 R13 2.03170 0.00040 -0.00004 0.00110 0.00106 2.03276 R14 2.02851 -0.00002 0.00000 -0.00013 -0.00013 2.02838 R15 2.03111 0.00000 -0.00003 0.00003 0.00000 2.03110 A1 1.95723 -0.00002 0.00012 0.00295 0.00306 1.96029 A2 1.89889 -0.00017 -0.00038 -0.00087 -0.00126 1.89763 A3 1.88715 0.00026 -0.00024 0.00183 0.00159 1.88874 A4 1.91000 0.00026 -0.00014 0.00173 0.00158 1.91158 A5 1.92157 -0.00021 0.00040 -0.00335 -0.00295 1.91862 A6 1.88752 -0.00012 0.00026 -0.00247 -0.00221 1.88531 A7 1.95723 -0.00002 0.00012 0.00295 0.00306 1.96029 A8 1.88716 0.00026 -0.00024 0.00182 0.00159 1.88874 A9 1.89889 -0.00017 -0.00039 -0.00086 -0.00125 1.89763 A10 1.92157 -0.00021 0.00040 -0.00335 -0.00295 1.91862 A11 1.91000 0.00026 -0.00014 0.00173 0.00158 1.91158 A12 1.88752 -0.00012 0.00026 -0.00246 -0.00221 1.88531 A13 2.16895 0.00042 0.00001 0.00219 0.00219 2.17114 A14 2.02516 0.00000 -0.00003 0.00074 0.00071 2.02587 A15 2.08891 -0.00042 0.00003 -0.00280 -0.00279 2.08612 A16 2.12858 -0.00019 0.00011 -0.00157 -0.00147 2.12711 A17 2.12547 0.00014 -0.00011 0.00119 0.00108 2.12655 A18 2.02914 0.00005 0.00000 0.00038 0.00038 2.02952 A19 2.16895 0.00042 0.00001 0.00219 0.00219 2.17114 A20 2.02516 0.00000 -0.00003 0.00074 0.00071 2.02587 A21 2.08891 -0.00042 0.00003 -0.00280 -0.00279 2.08612 A22 2.12858 -0.00019 0.00011 -0.00157 -0.00147 2.12711 A23 2.12547 0.00014 -0.00011 0.00119 0.00108 2.12655 A24 2.02914 0.00005 0.00000 0.00038 0.00038 2.02952 D1 1.12924 -0.00026 0.00297 -0.01871 -0.01573 1.11351 D2 -0.99257 -0.00016 0.00256 -0.01762 -0.01505 -1.00762 D3 -3.03867 -0.00007 0.00260 -0.01522 -0.01262 -3.05129 D4 -3.03867 -0.00007 0.00260 -0.01522 -0.01262 -3.05129 D5 1.12270 0.00004 0.00219 -0.01413 -0.01195 1.11076 D6 -0.92340 0.00013 0.00223 -0.01174 -0.00951 -0.93291 D7 -0.99257 -0.00016 0.00256 -0.01762 -0.01506 -1.00762 D8 -3.11438 -0.00006 0.00215 -0.01653 -0.01438 -3.12876 D9 1.12270 0.00004 0.00219 -0.01413 -0.01195 1.11076 D10 1.88015 0.00008 0.00949 0.01987 0.02937 1.90952 D11 -1.24184 -0.00012 0.00921 0.01190 0.02112 -1.22072 D12 -0.22872 0.00013 0.01000 0.01785 0.02786 -0.20086 D13 2.93248 -0.00007 0.00972 0.00989 0.01961 2.95209 D14 -2.30108 0.00025 0.00954 0.02183 0.03138 -2.26970 D15 0.86012 0.00005 0.00926 0.01387 0.02312 0.88325 D16 1.88013 0.00008 0.00949 0.01987 0.02937 1.90951 D17 -1.24185 -0.00012 0.00921 0.01191 0.02112 -1.22073 D18 -2.30109 0.00025 0.00954 0.02184 0.03138 -2.26971 D19 0.86012 0.00005 0.00926 0.01387 0.02312 0.88324 D20 -0.22873 0.00013 0.01000 0.01786 0.02786 -0.20087 D21 2.93247 -0.00007 0.00972 0.00989 0.01961 2.95208 D22 -3.11439 -0.00040 0.00001 -0.01219 -0.01218 -3.12657 D23 0.02788 -0.00017 -0.00018 -0.00771 -0.00788 0.02000 D24 0.00692 -0.00019 0.00030 -0.00392 -0.00362 0.00330 D25 -3.13399 0.00004 0.00011 0.00057 0.00068 -3.13332 D26 -3.11439 -0.00040 0.00001 -0.01220 -0.01218 -3.12657 D27 0.02789 -0.00017 -0.00018 -0.00771 -0.00789 0.02000 D28 0.00692 -0.00019 0.00030 -0.00392 -0.00362 0.00330 D29 -3.13399 0.00004 0.00011 0.00056 0.00067 -3.13331 Item Value Threshold Converged? Maximum Force 0.002080 0.000450 NO RMS Force 0.000325 0.000300 NO Maximum Displacement 0.040368 0.001800 NO RMS Displacement 0.016171 0.001200 NO Predicted change in Energy=-3.435588D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.340178 -1.521815 0.298688 2 6 0 0.726832 -0.407944 0.083756 3 6 0 -1.330507 -1.165793 1.381103 4 6 0 -2.592386 -0.860653 1.163410 5 6 0 1.594466 -0.202497 1.302004 6 6 0 2.863965 -0.542527 1.376765 7 1 0 -0.866910 -1.684323 -0.635365 8 1 0 0.175855 -2.440450 0.557216 9 1 0 0.210115 0.513824 -0.161939 10 1 0 1.348501 -0.679878 -0.762347 11 1 0 -0.949420 -1.159140 2.387003 12 1 0 -3.258738 -0.600224 1.963588 13 1 0 -3.013887 -0.862843 0.174696 14 1 0 1.114269 0.244399 2.154532 15 1 0 3.440033 -0.389810 2.269488 16 1 0 3.382525 -0.984498 0.545512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557374 0.000000 3 C 1.509677 2.547565 0.000000 4 C 2.501464 3.519631 1.316373 0.000000 5 C 2.547565 1.509677 3.080530 4.240531 0.000000 6 C 3.519628 2.501464 4.240528 5.469779 1.316373 7 H 1.084579 2.164784 2.133058 2.625127 3.465195 8 H 1.084904 2.158430 2.138380 3.244439 2.752381 9 H 2.158430 1.084904 2.752382 3.391128 2.138380 10 H 2.164784 1.084579 3.465195 4.389967 2.133058 11 H 2.205395 2.946025 1.075689 2.070171 2.926388 12 H 3.484137 4.410839 2.092183 1.073374 4.914211 13 H 2.756508 3.769374 2.093075 1.074814 4.789968 14 H 2.946028 2.205396 2.926391 3.992838 1.075689 15 H 4.410837 3.484137 4.914208 6.151031 2.092183 16 H 3.769369 2.756508 4.789964 6.008052 2.093075 6 7 8 9 10 6 C 0.000000 7 H 4.389964 0.000000 8 H 3.391122 1.755373 0.000000 9 H 3.244442 2.493183 3.040738 0.000000 10 H 2.625128 2.435791 2.493182 1.755373 0.000000 11 H 3.992831 3.068768 2.501224 3.261968 3.927918 12 H 6.151031 3.694681 4.142553 4.218045 5.353850 13 H 6.008054 2.437322 3.579052 3.521750 4.465641 14 H 2.070171 3.927921 3.261971 2.501223 3.068767 15 H 1.073374 5.353848 4.218040 4.142555 3.694682 16 H 1.074814 4.465637 3.521742 3.579055 2.437323 11 12 13 14 15 11 H 0.000000 12 H 2.413424 0.000000 13 H 3.040414 1.824570 0.000000 14 H 2.506547 4.457918 4.710351 0.000000 15 H 4.457912 6.709052 6.801838 2.413424 0.000000 16 H 4.710344 6.801836 6.408306 3.040414 1.824570 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.597911 0.746841 -0.498854 2 6 0 0.597912 0.746843 0.498855 3 6 0 -1.510881 -0.438839 -0.299420 4 6 0 -2.727775 -0.365175 0.197147 5 6 0 1.510882 -0.438838 0.299423 6 6 0 2.727774 -0.365176 -0.197151 7 1 0 -1.161212 1.664271 -0.367228 8 1 0 -0.198152 0.740226 -1.507400 9 1 0 0.198153 0.740231 1.507402 10 1 0 1.161212 1.664272 0.367226 11 1 0 -1.110374 -1.396608 -0.581165 12 1 0 -3.337848 -1.237636 0.334097 13 1 0 -3.167411 0.572773 0.483850 14 1 0 1.110378 -1.396606 0.581176 15 1 0 3.337846 -1.237637 -0.334100 16 1 0 3.167407 0.572771 -0.483861 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9417169 1.6559380 1.5526251 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.4555849609 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.691527050 A.U. after 10 cycles Convg = 0.1980D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000797921 0.000786093 -0.000066343 2 6 -0.000806197 -0.000748022 0.000222470 3 6 -0.000037715 0.000082258 -0.000097282 4 6 -0.000115784 -0.000107292 -0.000034177 5 6 0.000045180 -0.000116910 -0.000044280 6 6 0.000121243 0.000082550 -0.000067915 7 1 -0.000079671 -0.000054875 0.000081205 8 1 -0.000039533 -0.000238264 0.000012396 9 1 0.000043923 0.000218225 -0.000094538 10 1 0.000072495 0.000088018 0.000054404 11 1 0.000036221 -0.000057959 -0.000038761 12 1 -0.000023969 0.000012708 0.000034211 13 1 0.000016597 0.000054494 0.000021908 14 1 -0.000030731 0.000032759 -0.000064464 15 1 0.000020081 0.000005012 0.000038437 16 1 -0.000020061 -0.000038794 0.000042728 ------------------------------------------------------------------- Cartesian Forces: Max 0.000806197 RMS 0.000240574 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000732873 RMS 0.000113281 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 3 4 5 DE= -3.78D-05 DEPred=-3.44D-05 R= 1.10D+00 SS= 1.41D+00 RLast= 1.01D-01 DXNew= 1.4270D+00 3.0238D-01 Trust test= 1.10D+00 RLast= 1.01D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00216 0.00282 0.00502 0.01621 0.01842 Eigenvalues --- 0.03196 0.03197 0.03214 0.03415 0.04085 Eigenvalues --- 0.04587 0.05379 0.05418 0.09003 0.09173 Eigenvalues --- 0.12748 0.12833 0.15908 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16182 0.20811 0.21992 Eigenvalues --- 0.22000 0.22909 0.28705 0.30373 0.31985 Eigenvalues --- 0.35205 0.35288 0.35288 0.35581 0.36416 Eigenvalues --- 0.36567 0.36573 0.36634 0.36798 0.36829 Eigenvalues --- 0.62873 0.630071000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-2.18202091D-06. DIIS coeffs: 1.16369 -0.13664 -0.06582 0.03877 Iteration 1 RMS(Cart)= 0.00215939 RMS(Int)= 0.00000391 Iteration 2 RMS(Cart)= 0.00000339 RMS(Int)= 0.00000218 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000218 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.94301 -0.00073 -0.00151 -0.00199 -0.00350 2.93951 R2 2.85288 0.00000 0.00050 -0.00046 0.00004 2.85292 R3 2.04956 -0.00002 0.00025 -0.00023 0.00003 2.04958 R4 2.05017 0.00019 0.00020 0.00041 0.00061 2.05078 R5 2.85288 0.00000 0.00050 -0.00046 0.00004 2.85292 R6 2.05017 0.00019 0.00020 0.00041 0.00061 2.05078 R7 2.04956 -0.00002 0.00025 -0.00023 0.00003 2.04958 R8 2.48758 0.00011 -0.00007 0.00022 0.00016 2.48774 R9 2.03276 -0.00002 0.00023 -0.00024 -0.00001 2.03275 R10 2.02838 0.00004 -0.00003 0.00015 0.00012 2.02850 R11 2.03110 -0.00003 0.00002 -0.00009 -0.00007 2.03103 R12 2.48758 0.00011 -0.00007 0.00022 0.00016 2.48774 R13 2.03276 -0.00002 0.00023 -0.00024 -0.00001 2.03275 R14 2.02838 0.00004 -0.00003 0.00015 0.00012 2.02850 R15 2.03110 -0.00003 0.00002 -0.00009 -0.00007 2.03103 A1 1.96029 0.00013 0.00119 0.00011 0.00130 1.96159 A2 1.89763 0.00003 -0.00024 0.00075 0.00051 1.89814 A3 1.88874 0.00008 0.00064 0.00098 0.00163 1.89037 A4 1.91158 -0.00012 0.00006 -0.00154 -0.00149 1.91010 A5 1.91862 -0.00009 -0.00091 0.00002 -0.00090 1.91772 A6 1.88531 -0.00003 -0.00081 -0.00030 -0.00110 1.88420 A7 1.96029 0.00013 0.00119 0.00011 0.00130 1.96159 A8 1.88874 0.00008 0.00064 0.00098 0.00163 1.89037 A9 1.89763 0.00003 -0.00024 0.00075 0.00051 1.89814 A10 1.91862 -0.00009 -0.00091 0.00002 -0.00090 1.91772 A11 1.91158 -0.00012 0.00006 -0.00154 -0.00149 1.91010 A12 1.88531 -0.00003 -0.00081 -0.00030 -0.00110 1.88420 A13 2.17114 0.00011 0.00058 0.00011 0.00068 2.17183 A14 2.02587 -0.00012 0.00017 -0.00080 -0.00063 2.02524 A15 2.08612 0.00001 -0.00074 0.00071 -0.00004 2.08608 A16 2.12711 -0.00001 -0.00040 0.00016 -0.00023 2.12688 A17 2.12655 0.00001 0.00031 -0.00008 0.00023 2.12678 A18 2.02952 0.00000 0.00009 -0.00008 0.00000 2.02952 A19 2.17114 0.00011 0.00058 0.00011 0.00068 2.17183 A20 2.02587 -0.00012 0.00017 -0.00080 -0.00063 2.02524 A21 2.08612 0.00001 -0.00074 0.00071 -0.00004 2.08608 A22 2.12711 -0.00001 -0.00040 0.00016 -0.00023 2.12688 A23 2.12655 0.00001 0.00031 -0.00008 0.00023 2.12678 A24 2.02952 0.00000 0.00009 -0.00008 0.00000 2.02952 D1 1.11351 0.00005 -0.00170 0.00065 -0.00104 1.11247 D2 -1.00762 0.00002 -0.00174 -0.00011 -0.00186 -1.00948 D3 -3.05129 0.00000 -0.00101 -0.00070 -0.00172 -3.05301 D4 -3.05129 0.00000 -0.00102 -0.00070 -0.00172 -3.05301 D5 1.11076 -0.00003 -0.00106 -0.00147 -0.00253 1.10822 D6 -0.93291 -0.00005 -0.00033 -0.00206 -0.00239 -0.93531 D7 -1.00762 0.00002 -0.00175 -0.00011 -0.00186 -1.00948 D8 -3.12876 -0.00001 -0.00179 -0.00088 -0.00267 -3.13143 D9 1.11076 -0.00003 -0.00106 -0.00147 -0.00253 1.10822 D10 1.90952 -0.00001 -0.00073 0.00138 0.00065 1.91016 D11 -1.22072 -0.00006 -0.00189 0.00002 -0.00188 -1.22260 D12 -0.20086 -0.00005 -0.00125 0.00142 0.00017 -0.20069 D13 2.95209 -0.00010 -0.00242 0.00006 -0.00235 2.94973 D14 -2.26970 0.00011 0.00025 0.00271 0.00295 -2.26675 D15 0.88325 0.00007 -0.00092 0.00135 0.00043 0.88367 D16 1.90951 -0.00001 -0.00073 0.00138 0.00065 1.91016 D17 -1.22073 -0.00006 -0.00189 0.00002 -0.00188 -1.22260 D18 -2.26971 0.00011 0.00025 0.00271 0.00295 -2.26675 D19 0.88324 0.00007 -0.00092 0.00135 0.00043 0.88367 D20 -0.20087 -0.00005 -0.00125 0.00142 0.00017 -0.20070 D21 2.95208 -0.00010 -0.00242 0.00006 -0.00235 2.94973 D22 -3.12657 -0.00002 -0.00208 0.00060 -0.00147 -3.12805 D23 0.02000 -0.00007 -0.00204 -0.00107 -0.00311 0.01689 D24 0.00330 0.00002 -0.00087 0.00200 0.00113 0.00443 D25 -3.13332 -0.00003 -0.00083 0.00033 -0.00050 -3.13382 D26 -3.12657 -0.00002 -0.00208 0.00060 -0.00147 -3.12805 D27 0.02000 -0.00007 -0.00204 -0.00107 -0.00311 0.01689 D28 0.00330 0.00002 -0.00087 0.00200 0.00113 0.00443 D29 -3.13331 -0.00003 -0.00083 0.00033 -0.00050 -3.13382 Item Value Threshold Converged? Maximum Force 0.000733 0.000450 NO RMS Force 0.000113 0.000300 YES Maximum Displacement 0.006253 0.001800 NO RMS Displacement 0.002159 0.001200 NO Predicted change in Energy=-3.236495D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.340002 -1.520758 0.298336 2 6 0 0.726666 -0.409050 0.083914 3 6 0 -1.330771 -1.166010 1.380797 4 6 0 -2.592949 -0.861184 1.163905 5 6 0 1.594764 -0.202440 1.301662 6 6 0 2.864489 -0.541812 1.377014 7 1 0 -0.867824 -1.682345 -0.635278 8 1 0 0.173930 -2.441254 0.555784 9 1 0 0.212193 0.513925 -0.163377 10 1 0 1.349353 -0.681572 -0.761269 11 1 0 -0.949906 -1.162449 2.386792 12 1 0 -3.259260 -0.603074 1.964952 13 1 0 -3.014367 -0.859854 0.175196 14 1 0 1.114853 0.247249 2.152874 15 1 0 3.440486 -0.386637 2.269435 16 1 0 3.382880 -0.986908 0.547374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.555523 0.000000 3 C 1.509699 2.547144 0.000000 4 C 2.502003 3.520036 1.316455 0.000000 5 C 2.547144 1.509699 3.081150 4.241446 0.000000 6 C 3.520035 2.502003 4.241444 5.470928 1.316455 7 H 1.084593 2.163542 2.132013 2.624390 3.464995 8 H 1.085227 2.158247 2.137993 3.243771 2.754522 9 H 2.158247 1.085227 2.754522 3.394323 2.137993 10 H 2.163543 1.084593 3.464995 4.390935 2.132013 11 H 2.204997 2.946481 1.075685 2.070218 2.928219 12 H 3.484512 4.411753 2.092177 1.073437 4.915487 13 H 2.757568 3.769202 2.093251 1.074775 4.790115 14 H 2.946482 2.204997 2.928222 3.994306 1.075685 15 H 4.411751 3.484512 4.915485 6.152214 2.092177 16 H 3.769199 2.757568 4.790112 6.008864 2.093251 6 7 8 9 10 6 C 0.000000 7 H 4.390933 0.000000 8 H 3.394320 1.754942 0.000000 9 H 3.243772 2.492534 3.041667 0.000000 10 H 2.624390 2.435835 2.492535 1.754942 0.000000 11 H 3.994302 3.067561 2.500187 3.265587 3.927865 12 H 6.152214 3.693912 4.141431 4.222376 5.355162 13 H 6.008866 2.437417 3.579232 3.523150 4.466632 14 H 2.070218 3.927866 3.265590 2.500186 3.067561 15 H 1.073437 5.355161 4.222373 4.141432 3.693913 16 H 1.074775 4.466629 3.523145 3.579234 2.437418 11 12 13 14 15 11 H 0.000000 12 H 2.413290 0.000000 13 H 3.040513 1.824593 0.000000 14 H 2.511014 4.459958 4.710344 0.000000 15 H 4.459955 6.710153 6.802565 2.413290 0.000000 16 H 4.710340 6.802564 6.409323 3.040513 1.824593 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.597678 0.746931 -0.497688 2 6 0 0.597679 0.746931 0.497688 3 6 0 -1.511219 -0.438515 -0.299313 4 6 0 -2.728364 -0.365570 0.196963 5 6 0 1.511219 -0.438515 0.299315 6 6 0 2.728363 -0.365570 -0.196966 7 1 0 -1.161914 1.663660 -0.365072 8 1 0 -0.200405 0.741696 -1.507571 9 1 0 0.200406 0.741697 1.507572 10 1 0 1.161915 1.663661 0.365072 11 1 0 -1.111365 -1.395655 -0.584089 12 1 0 -3.338655 -1.238323 0.331550 13 1 0 -3.167426 0.571544 0.487107 14 1 0 1.111367 -1.395654 0.584095 15 1 0 3.338654 -1.238324 -0.331552 16 1 0 3.167423 0.571543 -0.487114 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9465239 1.6554388 1.5520803 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.4564752243 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.691530199 A.U. after 8 cycles Convg = 0.5698D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000073845 0.000119067 -0.000090473 2 6 -0.000067301 -0.000149086 -0.000032514 3 6 -0.000092872 -0.000033854 0.000089786 4 6 0.000061007 0.000042284 0.000005904 5 6 0.000084200 0.000073613 0.000072991 6 6 -0.000062305 -0.000036372 0.000018545 7 1 -0.000003577 -0.000027763 -0.000018728 8 1 -0.000003911 0.000014608 -0.000002858 9 1 0.000003824 -0.000014170 0.000004562 10 1 0.000006101 0.000016115 -0.000028923 11 1 0.000011455 0.000012834 0.000003534 12 1 -0.000002028 -0.000004760 -0.000005488 13 1 0.000003042 -0.000024287 -0.000003138 14 1 -0.000012063 -0.000010070 0.000007868 15 1 0.000002696 0.000001770 -0.000006831 16 1 -0.000002113 0.000020068 -0.000014238 ------------------------------------------------------------------- Cartesian Forces: Max 0.000149086 RMS 0.000047232 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000105298 RMS 0.000025429 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 3 4 5 6 DE= -3.15D-06 DEPred=-3.24D-06 R= 9.73D-01 SS= 1.41D+00 RLast= 1.17D-02 DXNew= 1.4270D+00 3.4960D-02 Trust test= 9.73D-01 RLast= 1.17D-02 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00209 0.00277 0.00502 0.01622 0.01941 Eigenvalues --- 0.03196 0.03197 0.03271 0.03420 0.04075 Eigenvalues --- 0.04753 0.05411 0.05429 0.08768 0.09191 Eigenvalues --- 0.12758 0.12872 0.15981 0.16000 0.16000 Eigenvalues --- 0.16000 0.16016 0.16128 0.20424 0.21991 Eigenvalues --- 0.22000 0.22772 0.27811 0.30373 0.31881 Eigenvalues --- 0.35193 0.35288 0.35288 0.35768 0.36416 Eigenvalues --- 0.36568 0.36573 0.36665 0.36798 0.36849 Eigenvalues --- 0.62873 0.633681000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.00467057D-07. DIIS coeffs: 0.92938 0.10337 -0.04650 0.01006 0.00368 Iteration 1 RMS(Cart)= 0.00122534 RMS(Int)= 0.00000042 Iteration 2 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93951 -0.00011 -0.00008 -0.00036 -0.00044 2.93908 R2 2.85292 0.00008 0.00004 0.00024 0.00029 2.85320 R3 2.04958 0.00002 0.00003 0.00002 0.00005 2.04964 R4 2.05078 -0.00001 -0.00003 0.00003 0.00000 2.05078 R5 2.85292 0.00008 0.00004 0.00024 0.00029 2.85320 R6 2.05078 -0.00001 -0.00003 0.00003 0.00000 2.05078 R7 2.04958 0.00002 0.00003 0.00002 0.00005 2.04964 R8 2.48774 -0.00006 -0.00002 -0.00005 -0.00007 2.48767 R9 2.03275 0.00001 0.00004 -0.00002 0.00001 2.03276 R10 2.02850 0.00000 -0.00001 0.00001 0.00000 2.02850 R11 2.03103 0.00000 0.00001 -0.00001 0.00000 2.03103 R12 2.48774 -0.00006 -0.00002 -0.00005 -0.00007 2.48767 R13 2.03275 0.00001 0.00004 -0.00002 0.00001 2.03276 R14 2.02850 0.00000 -0.00001 0.00001 0.00000 2.02850 R15 2.03103 0.00000 0.00001 -0.00001 0.00000 2.03103 A1 1.96159 -0.00003 -0.00012 0.00015 0.00002 1.96162 A2 1.89814 0.00002 0.00002 0.00023 0.00024 1.89839 A3 1.89037 0.00000 -0.00006 -0.00002 -0.00008 1.89028 A4 1.91010 0.00002 0.00022 -0.00005 0.00017 1.91026 A5 1.91772 0.00000 -0.00006 -0.00012 -0.00019 1.91753 A6 1.88420 -0.00001 0.00001 -0.00018 -0.00017 1.88403 A7 1.96159 -0.00003 -0.00012 0.00015 0.00002 1.96162 A8 1.89037 0.00000 -0.00006 -0.00002 -0.00008 1.89028 A9 1.89814 0.00002 0.00002 0.00023 0.00024 1.89839 A10 1.91772 0.00000 -0.00006 -0.00012 -0.00019 1.91753 A11 1.91010 0.00002 0.00022 -0.00005 0.00017 1.91026 A12 1.88420 -0.00001 0.00001 -0.00018 -0.00017 1.88403 A13 2.17183 -0.00003 -0.00001 -0.00007 -0.00008 2.17175 A14 2.02524 0.00001 0.00007 -0.00007 -0.00001 2.02524 A15 2.08608 0.00002 -0.00005 0.00014 0.00008 2.08617 A16 2.12688 0.00001 -0.00003 0.00011 0.00008 2.12696 A17 2.12678 -0.00002 0.00002 -0.00012 -0.00010 2.12668 A18 2.02952 0.00000 0.00001 0.00001 0.00002 2.02954 A19 2.17183 -0.00003 -0.00001 -0.00007 -0.00008 2.17175 A20 2.02524 0.00001 0.00007 -0.00007 -0.00001 2.02524 A21 2.08608 0.00002 -0.00005 0.00014 0.00008 2.08617 A22 2.12688 0.00001 -0.00003 0.00011 0.00008 2.12696 A23 2.12678 -0.00002 0.00002 -0.00012 -0.00010 2.12668 A24 2.02952 0.00000 0.00001 0.00001 0.00002 2.02954 D1 1.11247 -0.00003 -0.00127 -0.00057 -0.00184 1.11063 D2 -1.00948 -0.00001 -0.00107 -0.00050 -0.00157 -1.01104 D3 -3.05301 -0.00001 -0.00106 -0.00039 -0.00145 -3.05446 D4 -3.05301 -0.00001 -0.00106 -0.00039 -0.00145 -3.05446 D5 1.10822 0.00001 -0.00086 -0.00031 -0.00117 1.10705 D6 -0.93531 0.00001 -0.00085 -0.00021 -0.00106 -0.93636 D7 -1.00948 -0.00001 -0.00107 -0.00050 -0.00157 -1.01104 D8 -3.13143 0.00001 -0.00087 -0.00042 -0.00129 -3.13272 D9 1.10822 0.00001 -0.00086 -0.00031 -0.00117 1.10705 D10 1.91016 0.00001 -0.00049 0.00016 -0.00033 1.90983 D11 -1.22260 0.00002 -0.00054 0.00088 0.00034 -1.22226 D12 -0.20069 -0.00001 -0.00058 -0.00018 -0.00077 -0.20146 D13 2.94973 0.00000 -0.00064 0.00054 -0.00010 2.94963 D14 -2.26675 -0.00001 -0.00069 0.00014 -0.00055 -2.26730 D15 0.88367 0.00000 -0.00075 0.00087 0.00012 0.88380 D16 1.91016 0.00001 -0.00049 0.00016 -0.00033 1.90983 D17 -1.22260 0.00002 -0.00054 0.00089 0.00034 -1.22226 D18 -2.26675 -0.00001 -0.00069 0.00015 -0.00055 -2.26730 D19 0.88367 0.00000 -0.00075 0.00087 0.00012 0.88379 D20 -0.20070 -0.00001 -0.00058 -0.00018 -0.00077 -0.20146 D21 2.94973 0.00000 -0.00064 0.00054 -0.00010 2.94963 D22 -3.12805 0.00000 -0.00028 0.00054 0.00026 -3.12779 D23 0.01689 0.00003 0.00011 0.00056 0.00068 0.01757 D24 0.00443 -0.00001 -0.00023 -0.00020 -0.00043 0.00399 D25 -3.13382 0.00001 0.00017 -0.00019 -0.00002 -3.13383 D26 -3.12805 0.00000 -0.00028 0.00054 0.00026 -3.12779 D27 0.01689 0.00003 0.00011 0.00056 0.00068 0.01757 D28 0.00443 -0.00001 -0.00023 -0.00020 -0.00043 0.00399 D29 -3.13382 0.00001 0.00017 -0.00019 -0.00002 -3.13383 Item Value Threshold Converged? Maximum Force 0.000105 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.002862 0.001800 NO RMS Displacement 0.001225 0.001200 NO Predicted change in Energy=-1.615946D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.339976 -1.520790 0.297459 2 6 0 0.726730 -0.409425 0.083122 3 6 0 -1.330088 -1.166440 1.380860 4 6 0 -2.592173 -0.860799 1.164806 5 6 0 1.594089 -0.202046 1.301452 6 6 0 2.863617 -0.541758 1.377907 7 1 0 -0.868313 -1.682095 -0.635946 8 1 0 0.173908 -2.441491 0.554270 9 1 0 0.212373 0.513440 -0.164820 10 1 0 1.349900 -0.682090 -0.761695 11 1 0 -0.948520 -1.163327 2.386598 12 1 0 -3.257990 -0.602794 1.966295 13 1 0 -3.014098 -0.859039 0.176314 14 1 0 1.113515 0.247904 2.152162 15 1 0 3.439081 -0.386298 2.270620 16 1 0 3.382481 -0.987123 0.548708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.555292 0.000000 3 C 1.509850 2.547096 0.000000 4 C 2.502053 3.519786 1.316417 0.000000 5 C 2.547096 1.509850 3.080125 4.239978 0.000000 6 C 3.519785 2.502053 4.239977 5.469264 1.316417 7 H 1.084621 2.163540 2.132286 2.624677 3.465181 8 H 1.085227 2.157981 2.137992 3.243847 2.755052 9 H 2.157981 1.085227 2.755052 3.394395 2.137992 10 H 2.163541 1.084621 3.465181 4.391274 2.132287 11 H 2.205133 2.946326 1.075692 2.070240 2.926852 12 H 3.484614 4.411544 2.092184 1.073435 4.913785 13 H 2.757448 3.768903 2.093160 1.074775 4.788837 14 H 2.946327 2.205133 2.926854 3.992019 1.075692 15 H 4.411543 3.484614 4.913784 6.150122 2.092184 16 H 3.768901 2.757448 4.788835 6.007664 2.093160 6 7 8 9 10 6 C 0.000000 7 H 4.391273 0.000000 8 H 3.394393 1.754856 0.000000 9 H 3.243848 2.492030 3.041411 0.000000 10 H 2.624678 2.436451 2.492030 1.754856 0.000000 11 H 3.992017 3.067789 2.500195 3.266337 3.927605 12 H 6.150122 3.694199 4.141562 4.222682 5.355452 13 H 6.007665 2.437536 3.579160 3.522809 4.467175 14 H 2.070240 3.927606 3.266338 2.500194 3.067789 15 H 1.073435 5.355452 4.222681 4.141563 3.694199 16 H 1.074775 4.467174 3.522806 3.579161 2.437537 11 12 13 14 15 11 H 0.000000 12 H 2.413400 0.000000 13 H 3.040487 1.824603 0.000000 14 H 2.509686 4.457386 4.708130 0.000000 15 H 4.457384 6.707476 6.800965 2.413400 0.000000 16 H 4.708127 6.800964 6.408690 3.040487 1.824603 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.597693 0.747789 -0.497490 2 6 0 0.597693 0.747790 0.497490 3 6 0 -1.510606 -0.438442 -0.299772 4 6 0 -2.727519 -0.366497 0.197119 5 6 0 1.510606 -0.438442 0.299773 6 6 0 2.727518 -0.366498 -0.197120 7 1 0 -1.162394 1.664222 -0.364572 8 1 0 -0.200543 0.743218 -1.507424 9 1 0 0.200543 0.743219 1.507425 10 1 0 1.162395 1.664222 0.364572 11 1 0 -1.110128 -1.395190 -0.585015 12 1 0 -3.337319 -1.239629 0.331459 13 1 0 -3.167014 0.570278 0.487701 14 1 0 1.110130 -1.395189 0.585019 15 1 0 3.337318 -1.239629 -0.331460 16 1 0 3.167012 0.570277 -0.487705 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9348429 1.6563951 1.5526823 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.4662754514 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.691530348 A.U. after 8 cycles Convg = 0.3440D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012919 -0.000009494 -0.000007367 2 6 -0.000011880 0.000004728 -0.000012145 3 6 -0.000001228 0.000017589 0.000022574 4 6 0.000007617 0.000003751 -0.000007917 5 6 -0.000001472 -0.000005220 0.000028116 6 6 -0.000006872 -0.000007138 -0.000006034 7 1 -0.000004895 0.000000913 0.000003405 8 1 -0.000004005 0.000002231 0.000003729 9 1 0.000003561 -0.000000161 0.000004716 10 1 0.000004502 0.000000865 0.000003920 11 1 0.000003869 -0.000009003 -0.000007908 12 1 -0.000000213 -0.000002178 -0.000003499 13 1 -0.000002098 -0.000005151 -0.000002054 14 1 -0.000002838 0.000004262 -0.000011503 15 1 0.000000614 0.000000326 -0.000004065 16 1 0.000002420 0.000003681 -0.000003969 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028116 RMS 0.000008031 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000021427 RMS 0.000006146 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 DE= -1.48D-07 DEPred=-1.62D-07 R= 9.18D-01 Trust test= 9.18D-01 RLast= 4.74D-03 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00210 0.00302 0.00502 0.01622 0.02038 Eigenvalues --- 0.03196 0.03197 0.03240 0.03342 0.04074 Eigenvalues --- 0.05119 0.05410 0.05425 0.08555 0.09192 Eigenvalues --- 0.12759 0.12815 0.15675 0.15989 0.16000 Eigenvalues --- 0.16000 0.16000 0.16134 0.21239 0.21670 Eigenvalues --- 0.21991 0.22000 0.26992 0.30373 0.32481 Eigenvalues --- 0.35217 0.35288 0.35288 0.35705 0.36416 Eigenvalues --- 0.36573 0.36583 0.36764 0.36798 0.36831 Eigenvalues --- 0.62873 0.632591000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda= 0.00000000D+00. DIIS coeffs: 0.92297 0.08187 -0.00761 -0.00132 0.00409 Iteration 1 RMS(Cart)= 0.00025026 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93908 -0.00001 0.00001 -0.00005 -0.00004 2.93904 R2 2.85320 0.00000 -0.00002 0.00004 0.00001 2.85321 R3 2.04964 0.00000 -0.00001 0.00001 0.00000 2.04964 R4 2.05078 0.00000 0.00000 -0.00001 -0.00001 2.05077 R5 2.85320 0.00000 -0.00002 0.00004 0.00001 2.85321 R6 2.05078 0.00000 0.00000 -0.00001 -0.00001 2.05077 R7 2.04964 0.00000 -0.00001 0.00001 0.00000 2.04964 R8 2.48767 0.00000 0.00001 -0.00002 -0.00001 2.48766 R9 2.03276 -0.00001 -0.00001 -0.00001 -0.00002 2.03275 R10 2.02850 0.00000 0.00000 -0.00001 -0.00001 2.02849 R11 2.03103 0.00000 0.00000 0.00001 0.00001 2.03104 R12 2.48767 0.00000 0.00001 -0.00002 -0.00001 2.48766 R13 2.03276 -0.00001 -0.00001 -0.00001 -0.00002 2.03275 R14 2.02850 0.00000 0.00000 -0.00001 -0.00001 2.02849 R15 2.03103 0.00000 0.00000 0.00001 0.00001 2.03104 A1 1.96162 -0.00001 -0.00005 -0.00001 -0.00006 1.96156 A2 1.89839 0.00001 0.00001 0.00003 0.00004 1.89843 A3 1.89028 0.00001 0.00000 0.00004 0.00004 1.89032 A4 1.91026 0.00000 0.00000 -0.00003 -0.00004 1.91023 A5 1.91753 0.00000 0.00002 -0.00003 -0.00001 1.91752 A6 1.88403 0.00000 0.00003 0.00000 0.00003 1.88406 A7 1.96162 -0.00001 -0.00005 -0.00001 -0.00006 1.96156 A8 1.89028 0.00001 0.00000 0.00004 0.00004 1.89032 A9 1.89839 0.00001 0.00001 0.00003 0.00004 1.89843 A10 1.91753 0.00000 0.00002 -0.00003 -0.00001 1.91752 A11 1.91026 0.00000 0.00000 -0.00003 -0.00004 1.91023 A12 1.88403 0.00000 0.00003 0.00000 0.00003 1.88406 A13 2.17175 -0.00002 -0.00001 -0.00009 -0.00010 2.17165 A14 2.02524 0.00000 -0.00001 0.00000 0.00000 2.02523 A15 2.08617 0.00002 0.00002 0.00009 0.00010 2.08627 A16 2.12696 0.00000 0.00000 0.00002 0.00002 2.12698 A17 2.12668 0.00000 0.00000 -0.00002 -0.00002 2.12666 A18 2.02954 0.00000 0.00000 0.00000 -0.00001 2.02954 A19 2.17175 -0.00002 -0.00001 -0.00009 -0.00010 2.17165 A20 2.02524 0.00000 -0.00001 0.00000 0.00000 2.02523 A21 2.08617 0.00002 0.00002 0.00009 0.00010 2.08627 A22 2.12696 0.00000 0.00000 0.00002 0.00002 2.12698 A23 2.12668 0.00000 0.00000 -0.00002 -0.00002 2.12666 A24 2.02954 0.00000 0.00000 0.00000 -0.00001 2.02954 D1 1.11063 0.00000 -0.00005 0.00035 0.00030 1.11093 D2 -1.01104 0.00000 -0.00004 0.00037 0.00032 -1.01072 D3 -3.05446 0.00000 -0.00008 0.00033 0.00025 -3.05421 D4 -3.05446 0.00000 -0.00008 0.00033 0.00025 -3.05421 D5 1.10705 0.00000 -0.00007 0.00034 0.00027 1.10732 D6 -0.93636 -0.00001 -0.00011 0.00031 0.00020 -0.93616 D7 -1.01104 0.00000 -0.00004 0.00037 0.00032 -1.01072 D8 -3.13272 0.00001 -0.00003 0.00038 0.00035 -3.13237 D9 1.10705 0.00000 -0.00007 0.00034 0.00027 1.10732 D10 1.90983 0.00000 -0.00027 0.00020 -0.00007 1.90976 D11 -1.22226 0.00000 -0.00031 0.00009 -0.00022 -1.22247 D12 -0.20146 0.00000 -0.00025 0.00019 -0.00007 -0.20153 D13 2.94963 0.00000 -0.00029 0.00008 -0.00021 2.94942 D14 -2.26730 0.00000 -0.00029 0.00022 -0.00007 -2.26737 D15 0.88380 0.00000 -0.00033 0.00011 -0.00021 0.88358 D16 1.90983 0.00000 -0.00027 0.00020 -0.00007 1.90976 D17 -1.22226 0.00000 -0.00031 0.00009 -0.00022 -1.22248 D18 -2.26730 0.00000 -0.00029 0.00022 -0.00007 -2.26737 D19 0.88379 0.00000 -0.00033 0.00012 -0.00021 0.88358 D20 -0.20146 0.00000 -0.00025 0.00019 -0.00006 -0.20153 D21 2.94963 0.00000 -0.00029 0.00008 -0.00021 2.94942 D22 -3.12779 0.00000 0.00001 -0.00013 -0.00012 -3.12791 D23 0.01757 0.00000 0.00001 0.00007 0.00009 0.01765 D24 0.00399 0.00000 0.00005 -0.00002 0.00003 0.00402 D25 -3.13383 0.00001 0.00005 0.00019 0.00023 -3.13360 D26 -3.12779 0.00000 0.00001 -0.00013 -0.00012 -3.12791 D27 0.01757 0.00000 0.00001 0.00007 0.00009 0.01765 D28 0.00399 0.00000 0.00005 -0.00002 0.00003 0.00402 D29 -3.13383 0.00001 0.00005 0.00019 0.00023 -3.13360 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000661 0.001800 YES RMS Displacement 0.000250 0.001200 YES Predicted change in Energy=-1.088601D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5553 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5098 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0846 -DE/DX = 0.0 ! ! R4 R(1,8) 1.0852 -DE/DX = 0.0 ! ! R5 R(2,5) 1.5098 -DE/DX = 0.0 ! ! R6 R(2,9) 1.0852 -DE/DX = 0.0 ! ! R7 R(2,10) 1.0846 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3164 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0757 -DE/DX = 0.0 ! ! R10 R(4,12) 1.0734 -DE/DX = 0.0 ! ! R11 R(4,13) 1.0748 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3164 -DE/DX = 0.0 ! ! R13 R(5,14) 1.0757 -DE/DX = 0.0 ! ! R14 R(6,15) 1.0734 -DE/DX = 0.0 ! ! R15 R(6,16) 1.0748 -DE/DX = 0.0 ! ! A1 A(2,1,3) 112.3923 -DE/DX = 0.0 ! ! A2 A(2,1,7) 108.7697 -DE/DX = 0.0 ! ! A3 A(2,1,8) 108.3052 -DE/DX = 0.0 ! ! A4 A(3,1,7) 109.4499 -DE/DX = 0.0 ! ! A5 A(3,1,8) 109.8666 -DE/DX = 0.0 ! ! A6 A(7,1,8) 107.9472 -DE/DX = 0.0 ! ! A7 A(1,2,5) 112.3923 -DE/DX = 0.0 ! ! A8 A(1,2,9) 108.3052 -DE/DX = 0.0 ! ! A9 A(1,2,10) 108.7697 -DE/DX = 0.0 ! ! A10 A(5,2,9) 109.8666 -DE/DX = 0.0 ! ! A11 A(5,2,10) 109.4499 -DE/DX = 0.0 ! ! A12 A(9,2,10) 107.9471 -DE/DX = 0.0 ! ! A13 A(1,3,4) 124.4319 -DE/DX = 0.0 ! ! A14 A(1,3,11) 116.0374 -DE/DX = 0.0 ! ! A15 A(4,3,11) 119.5285 -DE/DX = 0.0 ! ! A16 A(3,4,12) 121.8656 -DE/DX = 0.0 ! ! A17 A(3,4,13) 121.8499 -DE/DX = 0.0 ! ! A18 A(12,4,13) 116.2842 -DE/DX = 0.0 ! ! A19 A(2,5,6) 124.4319 -DE/DX = 0.0 ! ! A20 A(2,5,14) 116.0374 -DE/DX = 0.0 ! ! A21 A(6,5,14) 119.5285 -DE/DX = 0.0 ! ! A22 A(5,6,15) 121.8656 -DE/DX = 0.0 ! ! A23 A(5,6,16) 121.8499 -DE/DX = 0.0 ! ! A24 A(15,6,16) 116.2842 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 63.6345 -DE/DX = 0.0 ! ! D2 D(3,1,2,9) -57.9286 -DE/DX = 0.0 ! ! D3 D(3,1,2,10) -175.0075 -DE/DX = 0.0 ! ! D4 D(7,1,2,5) -175.0075 -DE/DX = 0.0 ! ! D5 D(7,1,2,9) 63.4294 -DE/DX = 0.0 ! ! D6 D(7,1,2,10) -53.6495 -DE/DX = 0.0 ! ! D7 D(8,1,2,5) -57.9286 -DE/DX = 0.0 ! ! D8 D(8,1,2,9) -179.4916 -DE/DX = 0.0 ! ! D9 D(8,1,2,10) 63.4294 -DE/DX = 0.0 ! ! D10 D(2,1,3,4) 109.4254 -DE/DX = 0.0 ! ! D11 D(2,1,3,11) -70.0303 -DE/DX = 0.0 ! ! D12 D(7,1,3,4) -11.5428 -DE/DX = 0.0 ! ! D13 D(7,1,3,11) 169.0015 -DE/DX = 0.0 ! ! D14 D(8,1,3,4) -129.9066 -DE/DX = 0.0 ! ! D15 D(8,1,3,11) 50.6377 -DE/DX = 0.0 ! ! D16 D(1,2,5,6) 109.4253 -DE/DX = 0.0 ! ! D17 D(1,2,5,14) -70.0304 -DE/DX = 0.0 ! ! D18 D(9,2,5,6) -129.9067 -DE/DX = 0.0 ! ! D19 D(9,2,5,14) 50.6376 -DE/DX = 0.0 ! ! D20 D(10,2,5,6) -11.543 -DE/DX = 0.0 ! ! D21 D(10,2,5,14) 169.0014 -DE/DX = 0.0 ! ! D22 D(1,3,4,12) -179.2091 -DE/DX = 0.0 ! ! D23 D(1,3,4,13) 1.0066 -DE/DX = 0.0 ! ! D24 D(11,3,4,12) 0.2288 -DE/DX = 0.0 ! ! D25 D(11,3,4,13) -179.5555 -DE/DX = 0.0 ! ! D26 D(2,5,6,15) -179.2091 -DE/DX = 0.0 ! ! D27 D(2,5,6,16) 1.0066 -DE/DX = 0.0 ! ! D28 D(14,5,6,15) 0.2288 -DE/DX = 0.0 ! ! D29 D(14,5,6,16) -179.5555 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.339976 -1.520790 0.297459 2 6 0 0.726730 -0.409425 0.083122 3 6 0 -1.330088 -1.166440 1.380860 4 6 0 -2.592173 -0.860799 1.164806 5 6 0 1.594089 -0.202046 1.301452 6 6 0 2.863617 -0.541758 1.377907 7 1 0 -0.868313 -1.682095 -0.635946 8 1 0 0.173908 -2.441491 0.554270 9 1 0 0.212373 0.513440 -0.164820 10 1 0 1.349900 -0.682090 -0.761695 11 1 0 -0.948520 -1.163327 2.386598 12 1 0 -3.257990 -0.602794 1.966295 13 1 0 -3.014098 -0.859039 0.176314 14 1 0 1.113515 0.247904 2.152162 15 1 0 3.439081 -0.386298 2.270620 16 1 0 3.382481 -0.987123 0.548708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.555292 0.000000 3 C 1.509850 2.547096 0.000000 4 C 2.502053 3.519786 1.316417 0.000000 5 C 2.547096 1.509850 3.080125 4.239978 0.000000 6 C 3.519785 2.502053 4.239977 5.469264 1.316417 7 H 1.084621 2.163540 2.132286 2.624677 3.465181 8 H 1.085227 2.157981 2.137992 3.243847 2.755052 9 H 2.157981 1.085227 2.755052 3.394395 2.137992 10 H 2.163541 1.084621 3.465181 4.391274 2.132287 11 H 2.205133 2.946326 1.075692 2.070240 2.926852 12 H 3.484614 4.411544 2.092184 1.073435 4.913785 13 H 2.757448 3.768903 2.093160 1.074775 4.788837 14 H 2.946327 2.205133 2.926854 3.992019 1.075692 15 H 4.411543 3.484614 4.913784 6.150122 2.092184 16 H 3.768901 2.757448 4.788835 6.007664 2.093160 6 7 8 9 10 6 C 0.000000 7 H 4.391273 0.000000 8 H 3.394393 1.754856 0.000000 9 H 3.243848 2.492030 3.041411 0.000000 10 H 2.624678 2.436451 2.492030 1.754856 0.000000 11 H 3.992017 3.067789 2.500195 3.266337 3.927605 12 H 6.150122 3.694199 4.141562 4.222682 5.355452 13 H 6.007665 2.437536 3.579160 3.522809 4.467175 14 H 2.070240 3.927606 3.266338 2.500194 3.067789 15 H 1.073435 5.355452 4.222681 4.141563 3.694199 16 H 1.074775 4.467174 3.522806 3.579161 2.437537 11 12 13 14 15 11 H 0.000000 12 H 2.413400 0.000000 13 H 3.040487 1.824603 0.000000 14 H 2.509686 4.457386 4.708130 0.000000 15 H 4.457384 6.707476 6.800965 2.413400 0.000000 16 H 4.708127 6.800964 6.408690 3.040487 1.824603 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.597693 0.747789 -0.497490 2 6 0 0.597693 0.747790 0.497490 3 6 0 -1.510606 -0.438442 -0.299772 4 6 0 -2.727519 -0.366497 0.197119 5 6 0 1.510606 -0.438442 0.299773 6 6 0 2.727518 -0.366498 -0.197120 7 1 0 -1.162394 1.664222 -0.364572 8 1 0 -0.200543 0.743218 -1.507424 9 1 0 0.200543 0.743219 1.507425 10 1 0 1.162395 1.664222 0.364572 11 1 0 -1.110128 -1.395190 -0.585015 12 1 0 -3.337319 -1.239629 0.331459 13 1 0 -3.167014 0.570278 0.487701 14 1 0 1.110130 -1.395189 0.585019 15 1 0 3.337318 -1.239629 -0.331460 16 1 0 3.167012 0.570277 -0.487705 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9348429 1.6563951 1.5526823 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17195 -11.17194 -11.16802 -11.16785 -11.15786 Alpha occ. eigenvalues -- -11.15785 -1.09950 -1.05163 -0.97619 -0.86653 Alpha occ. eigenvalues -- -0.77538 -0.73716 -0.65878 -0.64043 -0.61206 Alpha occ. eigenvalues -- -0.56499 -0.55841 -0.53461 -0.50901 -0.47434 Alpha occ. eigenvalues -- -0.45904 -0.37322 -0.35204 Alpha virt. eigenvalues -- 0.18512 0.18928 0.28324 0.29463 0.31106 Alpha virt. eigenvalues -- 0.32003 0.33532 0.34623 0.36226 0.37542 Alpha virt. eigenvalues -- 0.38046 0.39774 0.45087 0.49783 0.52817 Alpha virt. eigenvalues -- 0.58399 0.61657 0.85083 0.89118 0.94311 Alpha virt. eigenvalues -- 0.94645 0.98750 1.01037 1.02239 1.03409 Alpha virt. eigenvalues -- 1.09214 1.09387 1.11380 1.11962 1.13216 Alpha virt. eigenvalues -- 1.19802 1.20945 1.28285 1.30803 1.33161 Alpha virt. eigenvalues -- 1.34871 1.37780 1.39426 1.41409 1.43200 Alpha virt. eigenvalues -- 1.43664 1.45673 1.63144 1.64856 1.67815 Alpha virt. eigenvalues -- 1.72745 1.76912 1.99120 2.09018 2.35746 Alpha virt. eigenvalues -- 2.49757 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.452887 0.249697 0.269569 -0.081011 -0.089694 0.000615 2 C 0.249697 5.452887 -0.089694 0.000615 0.269569 -0.081011 3 C 0.269569 -0.089694 5.292886 0.541312 0.000231 0.000114 4 C -0.081011 0.000615 0.541312 5.196565 0.000114 0.000000 5 C -0.089694 0.269569 0.000231 0.000114 5.292886 0.541312 6 C 0.000615 -0.081011 0.000114 0.000000 0.541312 5.196565 7 H 0.391612 -0.039393 -0.050732 0.001129 0.003776 -0.000035 8 H 0.382231 -0.048031 -0.046030 0.001476 -0.000135 0.001358 9 H -0.048031 0.382231 -0.000135 0.001358 -0.046030 0.001476 10 H -0.039393 0.391612 0.003776 -0.000035 -0.050732 0.001129 11 H -0.038320 -0.000601 0.398319 -0.041793 0.001727 0.000110 12 H 0.002588 -0.000067 -0.051312 0.396488 0.000002 0.000000 13 H -0.001876 0.000052 -0.054862 0.399735 0.000000 0.000000 14 H -0.000601 -0.038320 0.001727 0.000110 0.398319 -0.041793 15 H -0.000067 0.002588 0.000002 0.000000 -0.051312 0.396488 16 H 0.000052 -0.001876 0.000000 0.000000 -0.054862 0.399735 7 8 9 10 11 12 1 C 0.391612 0.382231 -0.048031 -0.039393 -0.038320 0.002588 2 C -0.039393 -0.048031 0.382231 0.391612 -0.000601 -0.000067 3 C -0.050732 -0.046030 -0.000135 0.003776 0.398319 -0.051312 4 C 0.001129 0.001476 0.001358 -0.000035 -0.041793 0.396488 5 C 0.003776 -0.000135 -0.046030 -0.050732 0.001727 0.000002 6 C -0.000035 0.001358 0.001476 0.001129 0.000110 0.000000 7 H 0.496408 -0.022056 -0.000593 -0.002237 0.002159 0.000060 8 H -0.022056 0.503042 0.003401 -0.000593 -0.000703 -0.000060 9 H -0.000593 0.003401 0.503042 -0.022056 0.000241 -0.000012 10 H -0.002237 -0.000593 -0.022056 0.496408 -0.000032 0.000001 11 H 0.002159 -0.000703 0.000241 -0.000032 0.454075 -0.001998 12 H 0.000060 -0.000060 -0.000012 0.000001 -0.001998 0.466161 13 H 0.002309 0.000056 0.000085 -0.000002 0.002280 -0.021691 14 H -0.000032 0.000241 -0.000703 0.002159 0.000275 -0.000002 15 H 0.000001 -0.000012 -0.000060 0.000060 -0.000002 0.000000 16 H -0.000002 0.000085 0.000056 0.002309 0.000000 0.000000 13 14 15 16 1 C -0.001876 -0.000601 -0.000067 0.000052 2 C 0.000052 -0.038320 0.002588 -0.001876 3 C -0.054862 0.001727 0.000002 0.000000 4 C 0.399735 0.000110 0.000000 0.000000 5 C 0.000000 0.398319 -0.051312 -0.054862 6 C 0.000000 -0.041793 0.396488 0.399735 7 H 0.002309 -0.000032 0.000001 -0.000002 8 H 0.000056 0.000241 -0.000012 0.000085 9 H 0.000085 -0.000703 -0.000060 0.000056 10 H -0.000002 0.002159 0.000060 0.002309 11 H 0.002280 0.000275 -0.000002 0.000000 12 H -0.021691 -0.000002 0.000000 0.000000 13 H 0.469886 0.000000 0.000000 0.000000 14 H 0.000000 0.454075 -0.001998 0.002280 15 H 0.000000 -0.001998 0.466161 -0.021691 16 H 0.000000 0.002280 -0.021691 0.469886 Mulliken atomic charges: 1 1 C -0.450258 2 C -0.450258 3 C -0.215170 4 C -0.416062 5 C -0.215170 6 C -0.416062 7 H 0.217627 8 H 0.225730 9 H 0.225730 10 H 0.217627 11 H 0.224262 12 H 0.209843 13 H 0.204028 14 H 0.224262 15 H 0.209843 16 H 0.204028 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.006901 2 C -0.006901 3 C 0.009092 4 C -0.002191 5 C 0.009092 6 C -0.002191 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 815.8597 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.1282 Z= 0.0000 Tot= 0.1282 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.8394 YY= -36.5656 ZZ= -41.5244 XY= 0.0000 XZ= -2.1795 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1371 YY= 2.4109 ZZ= -2.5479 XY= 0.0000 XZ= -2.1795 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -1.6808 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.4908 XXZ= 0.0000 XZZ= 0.0000 YZZ= 1.2956 YYZ= 0.0000 XYZ= -0.7494 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -854.3874 YYYY= -147.3301 ZZZZ= -92.3584 XXXY= 0.0000 XXXZ= -35.2179 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -2.2391 ZZZY= 0.0000 XXYY= -156.3732 XXZZ= -180.4119 YYZZ= -42.7058 XXYZ= 0.0000 YYXZ= -1.9387 ZZXY= 0.0000 N-N= 2.164662754514D+02 E-N=-9.711194741391D+02 KE= 2.312814464905D+02 1|1|UNPC-CH-LAPTOP-25|FOpt|RHF|3-21G|C6H10|JLM07|09-Dec-2009|0||# opt hf/3-21g geom=connectivity||gauche opt 5||0,1|C,-0.3399760112,-1.52079 04414,0.2974585163|C,0.7267295182,-0.4094254148,0.0831216803|C,-1.3300 882247,-1.1664399754,1.3808602523|C,-2.5921728953,-0.8607992658,1.1648 064502|C,1.5940885476,-0.2020456852,1.3014516196|C,2.8636173884,-0.541 7577096,1.3779073482|H,-0.8683127795,-1.6820953786,-0.6359462605|H,0.1 739075488,-2.4414908802,0.554269793|H,0.2123729265,0.51343955,-0.16482 01804|H,1.3499002786,-0.6820898156,-0.7616953586|H,-0.9485202359,-1.16 33270624,2.3865983534|H,-3.2579895809,-0.6027942682,1.9662952656|H,-3. 0140981872,-0.8590388006,0.1763138739|H,1.1135153378,0.2479039831,2.15 21616928|H,3.4390809956,-0.3862981244,2.2706204684|H,3.3824810333,-0.9 871225407,0.5487075454||Version=IA32W-G09RevA.02|State=1-A|HF=-231.691 5303|RMSD=3.440e-009|RMSF=8.031e-006|Dipole=0.0026094,-0.01194,-0.0489 255|Quadrupole=0.4609493,-2.0546682,1.5937189,-1.3142494,0.249731,0.86 87839|PG=C01 [X(C6H10)]||@ IT IS A CAPITAL MISTAKE TO THEORIZE BEFORE ONE HAS DATA. INSENSIBLY ONE BEGINS TO TWIST FACTS TO SUIT THEORIES RATHER THAN THEORIES TO SUIT FACTS. -- SHERLOCK HOLMES Job cpu time: 0 days 0 hours 0 minutes 53.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Dec 09 19:29:16 2009.