Entering Link 1 = C:\G09W\l1.exe PID= 1092. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 26-Nov-2012 ****************************************** %mem=500MB %chk=\\ic.ac.uk\homes\sl2010\Desktop\Module 3\1_5_Hexadiene\GAUCHE_2_OPT_SL2010. chk -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 0.46001 0.61748 -1.01248 C -0.46001 -0.61748 -1.01248 C -1.34886 -0.59543 0.24492 C -2.24415 -1.58994 0.45938 C 2.24415 1.58994 0.45938 C 1.34886 0.59543 0.24492 H 1.07759 0.60216 -1.88614 H -1.07759 -0.60216 -1.88614 H -1.25956 0.2051 0.94925 H -2.86172 -1.57462 1.33303 H 2.86172 1.57462 1.33303 H 1.25956 -0.2051 0.94925 H 2.33345 2.39047 -0.24495 H -2.33345 -2.39047 -0.24495 H 0.13589 -1.50619 -1.01248 H -0.13589 1.50619 -1.01248 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,6) 1.54 estimate D2E/DX2 ! ! R3 R(1,7) 1.07 estimate D2E/DX2 ! ! R4 R(1,16) 1.07 estimate D2E/DX2 ! ! R5 R(2,3) 1.54 estimate D2E/DX2 ! ! R6 R(2,8) 1.07 estimate D2E/DX2 ! ! R7 R(2,15) 1.07 estimate D2E/DX2 ! ! R8 R(3,4) 1.3552 estimate D2E/DX2 ! ! R9 R(3,9) 1.07 estimate D2E/DX2 ! ! R10 R(4,10) 1.07 estimate D2E/DX2 ! ! R11 R(4,14) 1.07 estimate D2E/DX2 ! ! R12 R(5,6) 1.3552 estimate D2E/DX2 ! ! R13 R(5,11) 1.07 estimate D2E/DX2 ! ! R14 R(5,13) 1.07 estimate D2E/DX2 ! ! R15 R(6,12) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,6) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,7) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,16) 109.4712 estimate D2E/DX2 ! ! A4 A(6,1,7) 109.4712 estimate D2E/DX2 ! ! A5 A(6,1,16) 109.4712 estimate D2E/DX2 ! ! A6 A(7,1,16) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,8) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,15) 109.4712 estimate D2E/DX2 ! ! A10 A(3,2,8) 109.4712 estimate D2E/DX2 ! ! A11 A(3,2,15) 109.4712 estimate D2E/DX2 ! ! A12 A(8,2,15) 109.4712 estimate D2E/DX2 ! ! A13 A(2,3,4) 120.0 estimate D2E/DX2 ! ! A14 A(2,3,9) 120.0 estimate D2E/DX2 ! ! A15 A(4,3,9) 120.0 estimate D2E/DX2 ! ! A16 A(3,4,10) 120.0 estimate D2E/DX2 ! ! A17 A(3,4,14) 120.0 estimate D2E/DX2 ! ! A18 A(10,4,14) 120.0 estimate D2E/DX2 ! ! A19 A(6,5,11) 120.0 estimate D2E/DX2 ! ! A20 A(6,5,13) 120.0 estimate D2E/DX2 ! ! A21 A(11,5,13) 120.0 estimate D2E/DX2 ! ! A22 A(1,6,5) 120.0 estimate D2E/DX2 ! ! A23 A(1,6,12) 120.0 estimate D2E/DX2 ! ! A24 A(5,6,12) 120.0 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 60.0 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -180.0 estimate D2E/DX2 ! ! D3 D(6,1,2,15) -60.0 estimate D2E/DX2 ! ! D4 D(7,1,2,3) -180.0 estimate D2E/DX2 ! ! D5 D(7,1,2,8) -60.0 estimate D2E/DX2 ! ! D6 D(7,1,2,15) 60.0 estimate D2E/DX2 ! ! D7 D(16,1,2,3) -60.0 estimate D2E/DX2 ! ! D8 D(16,1,2,8) 60.0 estimate D2E/DX2 ! ! D9 D(16,1,2,15) -180.0 estimate D2E/DX2 ! ! D10 D(2,1,6,5) 180.0 estimate D2E/DX2 ! ! D11 D(2,1,6,12) 0.0 estimate D2E/DX2 ! ! D12 D(7,1,6,5) 60.0 estimate D2E/DX2 ! ! D13 D(7,1,6,12) -120.0 estimate D2E/DX2 ! ! D14 D(16,1,6,5) -60.0 estimate D2E/DX2 ! ! D15 D(16,1,6,12) 120.0 estimate D2E/DX2 ! ! D16 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D17 D(1,2,3,9) 0.0 estimate D2E/DX2 ! ! D18 D(8,2,3,4) 60.0 estimate D2E/DX2 ! ! D19 D(8,2,3,9) -120.0 estimate D2E/DX2 ! ! D20 D(15,2,3,4) -60.0 estimate D2E/DX2 ! ! D21 D(15,2,3,9) 120.0 estimate D2E/DX2 ! ! D22 D(2,3,4,10) 179.9999 estimate D2E/DX2 ! ! D23 D(2,3,4,14) 0.0001 estimate D2E/DX2 ! ! D24 D(9,3,4,10) -0.0001 estimate D2E/DX2 ! ! D25 D(9,3,4,14) -179.9999 estimate D2E/DX2 ! ! D26 D(11,5,6,1) 179.9999 estimate D2E/DX2 ! ! D27 D(11,5,6,12) -0.0001 estimate D2E/DX2 ! ! D28 D(13,5,6,1) 0.0001 estimate D2E/DX2 ! ! D29 D(13,5,6,12) -179.9999 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.460015 0.617484 -1.012484 2 6 0 -0.460015 -0.617484 -1.012484 3 6 0 -1.348861 -0.595434 0.244921 4 6 0 -2.244148 -1.589937 0.459379 5 6 0 2.244148 1.589937 0.459379 6 6 0 1.348861 0.595434 0.244921 7 1 0 1.077589 0.602163 -1.886135 8 1 0 -1.077589 -0.602163 -1.886135 9 1 0 -1.259560 0.205098 0.949246 10 1 0 -2.861721 -1.574617 1.333031 11 1 0 2.861721 1.574617 1.333031 12 1 0 1.259560 -0.205098 0.949246 13 1 0 2.333447 2.390469 -0.244946 14 1 0 -2.333447 -2.390469 -0.244946 15 1 0 0.135894 -1.506187 -1.012484 16 1 0 -0.135894 1.506187 -1.012484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 C 2.514809 1.540000 0.000000 4 C 3.788348 2.509019 1.355200 0.000000 5 C 2.509019 3.788348 4.210884 5.500581 0.000000 6 C 1.540000 2.514809 2.948875 4.210884 1.355200 7 H 1.070000 2.148263 3.444314 4.619597 2.799641 8 H 2.148263 1.070000 2.148263 2.799641 4.619597 9 H 2.641096 2.272510 1.070000 2.105120 3.799173 10 H 4.619597 3.490808 2.105120 1.070000 6.070220 11 H 3.490808 4.619597 4.860258 6.070220 1.070000 12 H 2.272510 2.641096 2.729890 3.799173 2.105120 13 H 2.691159 4.176162 4.766023 6.106888 1.070000 14 H 4.176162 2.691159 2.105120 1.070000 6.106888 15 H 2.148263 1.070000 2.148263 2.799641 4.024562 16 H 1.070000 2.148263 2.732977 4.024562 2.799641 6 7 8 9 10 6 C 0.000000 7 H 2.148263 0.000000 8 H 3.444314 2.468846 0.000000 9 H 2.729890 3.695852 2.953671 0.000000 10 H 4.860258 5.533496 3.806813 2.425200 0.000000 11 H 2.105120 3.806813 5.533496 4.359798 6.532646 12 H 1.070000 2.953671 3.695852 2.552299 4.359798 13 H 2.105120 2.732895 4.825404 4.371687 6.723221 14 H 4.766023 4.825404 2.732895 3.052261 1.853294 15 H 2.732977 2.468846 1.747303 2.953671 3.806812 16 H 2.148263 1.747303 2.468846 2.608418 4.735286 11 12 13 14 15 11 H 0.000000 12 H 2.425200 0.000000 13 H 1.853294 3.052261 0.000000 14 H 6.723221 4.371687 6.681113 0.000000 15 H 4.735286 2.608418 4.538974 2.732895 0.000000 16 H 3.806812 2.953671 2.732895 4.538974 3.024610 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.071249 0.766697 0.894641 2 6 0 -0.071249 -0.766697 0.894641 3 6 0 0.604101 -1.345001 -0.362764 4 6 0 0.604101 -2.683125 -0.577222 5 6 0 -0.604101 2.683125 -0.577222 6 6 0 -0.604101 1.345001 -0.362764 7 1 0 -0.397988 1.168506 1.768292 8 1 0 0.397988 -1.168506 1.768292 9 1 0 1.073337 -0.690293 -1.067090 10 1 0 1.073335 -3.084934 -1.450874 11 1 0 -1.073335 3.084934 -1.450874 12 1 0 -1.073337 0.690293 -1.067090 13 1 0 -0.134863 3.337833 0.127103 14 1 0 0.134863 -3.337833 0.127103 15 1 0 -1.108729 -1.028488 0.894641 16 1 0 1.108729 1.028488 0.894641 --------------------------------------------------------------------- Rotational constants (GHZ): 9.3049941 1.6684400 1.4939371 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.1828613559 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) Virtual (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687432. SCF Done: E(RHF) = -231.677702969 A.U. after 11 cycles Convg = 0.5279D-08 -V/T = 2.0023 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) Virtual (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17645 -11.17636 -11.16529 -11.16516 -11.15915 Alpha occ. eigenvalues -- -11.15914 -1.09567 -1.03824 -0.97279 -0.85452 Alpha occ. eigenvalues -- -0.77504 -0.75110 -0.64006 -0.62594 -0.61223 Alpha occ. eigenvalues -- -0.60391 -0.54446 -0.53806 -0.49776 -0.47138 Alpha occ. eigenvalues -- -0.47022 -0.35447 -0.34930 Alpha virt. eigenvalues -- 0.16318 0.18692 0.29239 0.29283 0.30975 Alpha virt. eigenvalues -- 0.31223 0.32390 0.36219 0.37035 0.37280 Alpha virt. eigenvalues -- 0.39333 0.39477 0.46045 0.48818 0.51061 Alpha virt. eigenvalues -- 0.55426 0.56140 0.86072 0.90886 0.93125 Alpha virt. eigenvalues -- 0.98459 1.00478 1.01226 1.02350 1.03033 Alpha virt. eigenvalues -- 1.08377 1.08454 1.09971 1.10158 1.16788 Alpha virt. eigenvalues -- 1.18648 1.19627 1.32486 1.32668 1.36171 Alpha virt. eigenvalues -- 1.36876 1.39173 1.41106 1.42446 1.44009 Alpha virt. eigenvalues -- 1.44206 1.47093 1.55082 1.64566 1.67225 Alpha virt. eigenvalues -- 1.73634 1.75799 1.99908 2.06697 2.20575 Alpha virt. eigenvalues -- 2.60967 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.442564 0.255633 -0.084902 0.003201 -0.086190 0.265079 2 C 0.255633 5.442564 0.265079 -0.086190 0.003201 -0.084902 3 C -0.084902 0.265079 5.311525 0.541031 -0.000042 -0.005581 4 C 0.003201 -0.086190 0.541031 5.214773 0.000003 -0.000042 5 C -0.086190 0.003201 -0.000042 0.000003 5.214773 0.541031 6 C 0.265079 -0.084902 -0.005581 -0.000042 0.541031 5.311525 7 H 0.391510 -0.039656 0.003908 -0.000058 -0.001875 -0.044584 8 H -0.039656 0.391510 -0.044584 -0.001875 -0.000058 0.003908 9 H -0.004636 -0.032207 0.398942 -0.038098 0.000086 0.001449 10 H -0.000071 0.002510 -0.050468 0.394460 0.000000 0.000000 11 H 0.002510 -0.000071 0.000000 0.000000 0.394460 -0.050468 12 H -0.032207 -0.004636 0.001449 0.000086 -0.038098 0.398942 13 H -0.001037 0.000010 -0.000004 0.000000 0.400617 -0.054976 14 H 0.000010 -0.001037 -0.054976 0.400617 0.000000 -0.000004 15 H -0.043246 0.387609 -0.047430 -0.001700 0.000034 -0.001429 16 H 0.387609 -0.043246 -0.001429 0.000034 -0.001700 -0.047430 7 8 9 10 11 12 1 C 0.391510 -0.039656 -0.004636 -0.000071 0.002510 -0.032207 2 C -0.039656 0.391510 -0.032207 0.002510 -0.000071 -0.004636 3 C 0.003908 -0.044584 0.398942 -0.050468 0.000000 0.001449 4 C -0.000058 -0.001875 -0.038098 0.394460 0.000000 0.000086 5 C -0.001875 -0.000058 0.000086 0.000000 0.394460 -0.038098 6 C -0.044584 0.003908 0.001449 0.000000 -0.050468 0.398942 7 H 0.481739 -0.001481 0.000096 0.000000 -0.000012 0.001430 8 H -0.001481 0.481739 0.001430 -0.000012 0.000000 0.000096 9 H 0.000096 0.001430 0.436258 -0.001297 0.000005 0.000035 10 H 0.000000 -0.000012 -0.001297 0.463273 0.000000 0.000005 11 H -0.000012 0.000000 0.000005 0.000000 0.463273 -0.001297 12 H 0.001430 0.000096 0.000035 0.000005 -0.001297 0.436258 13 H 0.000736 0.000001 0.000000 0.000000 -0.018947 0.001929 14 H 0.000001 0.000736 0.001929 -0.018947 0.000000 0.000000 15 H -0.001565 -0.022077 0.001593 -0.000019 0.000000 0.001039 16 H -0.022077 -0.001565 0.001039 0.000000 -0.000019 0.001593 13 14 15 16 1 C -0.001037 0.000010 -0.043246 0.387609 2 C 0.000010 -0.001037 0.387609 -0.043246 3 C -0.000004 -0.054976 -0.047430 -0.001429 4 C 0.000000 0.400617 -0.001700 0.000034 5 C 0.400617 0.000000 0.000034 -0.001700 6 C -0.054976 -0.000004 -0.001429 -0.047430 7 H 0.000736 0.000001 -0.001565 -0.022077 8 H 0.000001 0.000736 -0.022077 -0.001565 9 H 0.000000 0.001929 0.001593 0.001039 10 H 0.000000 -0.018947 -0.000019 0.000000 11 H -0.018947 0.000000 0.000000 -0.000019 12 H 0.001929 0.000000 0.001039 0.001593 13 H 0.463833 0.000000 0.000003 0.000782 14 H 0.000000 0.463833 0.000782 0.000003 15 H 0.000003 0.000782 0.491113 0.003252 16 H 0.000782 0.000003 0.003252 0.491113 Mulliken atomic charges: 1 1 C -0.456170 2 C -0.456170 3 C -0.232517 4 C -0.426241 5 C -0.426241 6 C -0.232517 7 H 0.231889 8 H 0.231889 9 H 0.233376 10 H 0.210566 11 H 0.210566 12 H 0.233376 13 H 0.207055 14 H 0.207055 15 H 0.232041 16 H 0.232041 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007761 2 C 0.007761 3 C 0.000860 4 C -0.008620 5 C -0.008620 6 C 0.000860 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 829.9820 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.3295 Tot= 0.3295 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.8899 YY= -38.3807 ZZ= -37.7145 XY= 1.0212 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.8949 YY= 0.6143 ZZ= 1.2806 XY= 1.0212 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.6716 XYY= 0.0000 XXY= 0.0000 XXZ= -1.5605 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.1323 XYZ= 5.2119 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -126.0683 YYYY= -811.7555 ZZZZ= -174.7874 XXXY= 105.1188 XXXZ= 0.0000 YYYX= 95.3046 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -175.5047 XXZZ= -45.6525 YYZZ= -164.2373 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 21.4263 N-N= 2.151828613559D+02 E-N=-9.684654504359D+02 KE= 2.311377555573D+02 Symmetry A KE= 1.166519223455D+02 Symmetry B KE= 1.144858332118D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004910015 -0.022209281 0.019802673 2 6 -0.004910015 0.022209281 0.019802673 3 6 -0.032804159 -0.050614311 -0.009303828 4 6 0.033541082 0.043342755 -0.001360134 5 6 -0.033541082 -0.043342755 -0.001360134 6 6 0.032804159 0.050614311 -0.009303828 7 1 0.006051270 0.002585797 -0.008144775 8 1 -0.006051270 -0.002585797 -0.008144775 9 1 0.002159653 0.003428863 -0.000675100 10 1 -0.003656561 -0.004421910 0.000014705 11 1 0.003656561 0.004421910 0.000014705 12 1 -0.002159653 -0.003428863 -0.000675100 13 1 0.003502013 0.004023921 0.001120915 14 1 -0.003502013 -0.004023921 0.001120915 15 1 0.004872455 -0.008723669 -0.001454457 16 1 -0.004872455 0.008723669 -0.001454457 ------------------------------------------------------------------- Cartesian Forces: Max 0.050614311 RMS 0.018177998 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.043073462 RMS 0.009062423 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01215 0.01215 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-1.49331183D-02 EMin= 2.36823087D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06367497 RMS(Int)= 0.00127573 Iteration 2 RMS(Cart)= 0.00221735 RMS(Int)= 0.00019327 Iteration 3 RMS(Cart)= 0.00000152 RMS(Int)= 0.00019327 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019327 ClnCor: largest displacement from symmetrization is 2.55D-11 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 0.00730 0.00000 0.02431 0.02431 2.93449 R2 2.91018 -0.00605 0.00000 -0.02015 -0.02015 2.89003 R3 2.02201 0.01011 0.00000 0.02610 0.02610 2.04810 R4 2.02201 0.00996 0.00000 0.02572 0.02572 2.04773 R5 2.91018 -0.00605 0.00000 -0.02015 -0.02015 2.89003 R6 2.02201 0.01011 0.00000 0.02610 0.02610 2.04810 R7 2.02201 0.00996 0.00000 0.02572 0.02572 2.04773 R8 2.56096 -0.04307 0.00000 -0.07772 -0.07772 2.48324 R9 2.02201 0.00230 0.00000 0.00594 0.00594 2.02795 R10 2.02201 0.00206 0.00000 0.00532 0.00532 2.02732 R11 2.02201 0.00256 0.00000 0.00662 0.00662 2.02863 R12 2.56096 -0.04307 0.00000 -0.07772 -0.07772 2.48324 R13 2.02201 0.00206 0.00000 0.00532 0.00532 2.02732 R14 2.02201 0.00256 0.00000 0.00662 0.00662 2.02863 R15 2.02201 0.00230 0.00000 0.00594 0.00594 2.02795 A1 1.91063 0.01258 0.00000 0.06113 0.06083 1.97147 A2 1.91063 -0.00135 0.00000 0.00232 0.00247 1.91310 A3 1.91063 -0.00368 0.00000 -0.01091 -0.01128 1.89935 A4 1.91063 -0.00534 0.00000 -0.02657 -0.02704 1.88359 A5 1.91063 -0.00260 0.00000 -0.00260 -0.00302 1.90762 A6 1.91063 0.00039 0.00000 -0.02338 -0.02367 1.88697 A7 1.91063 0.01258 0.00000 0.06113 0.06083 1.97147 A8 1.91063 -0.00135 0.00000 0.00232 0.00247 1.91310 A9 1.91063 -0.00368 0.00000 -0.01091 -0.01128 1.89935 A10 1.91063 -0.00534 0.00000 -0.02657 -0.02704 1.88359 A11 1.91063 -0.00260 0.00000 -0.00260 -0.00302 1.90762 A12 1.91063 0.00039 0.00000 -0.02338 -0.02367 1.88697 A13 2.09440 0.01458 0.00000 0.06208 0.06207 2.15646 A14 2.09440 -0.01068 0.00000 -0.05039 -0.05040 2.04400 A15 2.09440 -0.00391 0.00000 -0.01169 -0.01170 2.08269 A16 2.09440 0.00397 0.00000 0.02271 0.02271 2.11711 A17 2.09440 0.00287 0.00000 0.01641 0.01641 2.11081 A18 2.09440 -0.00684 0.00000 -0.03913 -0.03913 2.05527 A19 2.09440 0.00397 0.00000 0.02271 0.02271 2.11711 A20 2.09440 0.00287 0.00000 0.01641 0.01641 2.11081 A21 2.09440 -0.00684 0.00000 -0.03913 -0.03913 2.05527 A22 2.09440 0.01458 0.00000 0.06208 0.06207 2.15646 A23 2.09440 -0.01068 0.00000 -0.05039 -0.05040 2.04400 A24 2.09440 -0.00391 0.00000 -0.01169 -0.01170 2.08269 D1 1.04720 0.00194 0.00000 0.05181 0.05155 1.09875 D2 -3.14159 0.00227 0.00000 0.05812 0.05815 -3.08344 D3 -1.04720 -0.00033 0.00000 0.02424 0.02408 -1.02312 D4 -3.14159 0.00227 0.00000 0.05812 0.05815 -3.08344 D5 -1.04720 0.00261 0.00000 0.06444 0.06475 -0.98245 D6 1.04720 0.00001 0.00000 0.03055 0.03068 1.07788 D7 -1.04720 -0.00033 0.00000 0.02424 0.02408 -1.02312 D8 1.04720 0.00001 0.00000 0.03055 0.03068 1.07788 D9 -3.14159 -0.00260 0.00000 -0.00334 -0.00339 3.13820 D10 3.14159 0.00057 0.00000 0.01342 0.01314 -3.12845 D11 0.00000 0.00080 0.00000 0.02195 0.02160 0.02160 D12 1.04720 -0.00221 0.00000 -0.01059 -0.01024 1.03696 D13 -2.09440 -0.00198 0.00000 -0.00206 -0.00178 -2.09618 D14 -1.04720 0.00218 0.00000 0.03591 0.03594 -1.01125 D15 2.09439 0.00241 0.00000 0.04444 0.04440 2.13880 D16 3.14159 0.00057 0.00000 0.01342 0.01314 -3.12845 D17 0.00000 0.00080 0.00000 0.02195 0.02160 0.02160 D18 1.04720 -0.00221 0.00000 -0.01059 -0.01024 1.03696 D19 -2.09440 -0.00198 0.00000 -0.00206 -0.00178 -2.09618 D20 -1.04720 0.00218 0.00000 0.03591 0.03594 -1.01125 D21 2.09439 0.00241 0.00000 0.04444 0.04440 2.13880 D22 3.14159 0.00033 0.00000 0.00939 0.00944 -3.13215 D23 0.00000 0.00030 0.00000 0.00867 0.00873 0.00873 D24 0.00000 0.00010 0.00000 0.00086 0.00080 0.00080 D25 -3.14159 0.00007 0.00000 0.00014 0.00009 -3.14150 D26 3.14159 0.00033 0.00000 0.00939 0.00944 -3.13215 D27 0.00000 0.00010 0.00000 0.00086 0.00080 0.00080 D28 0.00000 0.00030 0.00000 0.00867 0.00873 0.00873 D29 -3.14159 0.00007 0.00000 0.00014 0.00009 -3.14150 Item Value Threshold Converged? Maximum Force 0.043073 0.000450 NO RMS Force 0.009062 0.000300 NO Maximum Displacement 0.181369 0.001800 NO RMS Displacement 0.062423 0.001200 NO Predicted change in Energy=-7.984791D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.469933 0.618071 -0.972649 2 6 0 -0.469933 -0.618071 -0.972649 3 6 0 -1.416292 -0.647866 0.228346 4 6 0 -2.288720 -1.607031 0.442037 5 6 0 2.288720 1.607031 0.442037 6 6 0 1.416292 0.647866 0.228346 7 1 0 1.073470 0.616191 -1.872862 8 1 0 -1.073470 -0.616191 -1.872862 9 1 0 -1.355537 0.170978 0.919318 10 1 0 -2.941671 -1.587142 1.293029 11 1 0 2.941671 1.587142 1.293029 12 1 0 1.355537 -0.170978 0.919318 13 1 0 2.371435 2.438198 -0.232303 14 1 0 -2.371435 -2.438198 -0.232303 15 1 0 0.134896 -1.517176 -0.974389 16 1 0 -0.134896 1.517176 -0.974389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552867 0.000000 3 C 2.569598 1.529338 0.000000 4 C 3.816095 2.507461 1.314074 0.000000 5 C 2.507461 3.816095 4.342504 5.593134 0.000000 6 C 1.529338 2.569598 3.114877 4.342504 1.314074 7 H 1.083810 2.171608 3.494544 4.648203 2.795952 8 H 2.171608 1.083810 2.129227 2.795952 4.648203 9 H 2.666791 2.233032 1.073145 2.063963 3.945966 10 H 4.651377 3.490256 2.083883 1.072814 6.187400 11 H 3.490256 4.651377 5.012051 6.187400 1.072814 12 H 2.233032 2.666791 2.896187 3.945966 2.063963 13 H 2.734352 4.238191 4.907430 6.207709 1.073505 14 H 4.238191 2.734352 2.080812 1.073505 6.207709 15 H 2.161373 1.083610 2.146731 2.808603 4.050418 16 H 1.083610 2.161373 2.788540 4.050418 2.808603 6 7 8 9 10 6 C 0.000000 7 H 2.129227 0.000000 8 H 3.494544 2.475504 0.000000 9 H 2.896187 3.727541 2.914698 0.000000 10 H 5.012051 5.567666 3.802077 2.397179 0.000000 11 H 2.083883 3.802077 5.567666 4.539953 6.685042 12 H 1.073145 2.914698 3.727541 2.732555 4.539953 13 H 2.080812 2.774141 4.887545 4.511855 6.838062 14 H 4.907430 4.887545 2.774141 3.027553 1.837418 15 H 2.788540 2.497885 1.754759 2.942343 3.822479 16 H 2.146731 1.754759 2.497885 2.624564 4.759828 11 12 13 14 15 11 H 0.000000 12 H 2.397179 0.000000 13 H 1.837418 3.027553 0.000000 14 H 6.838062 4.511855 6.802503 0.000000 15 H 4.759828 2.624564 4.604104 2.771402 0.000000 16 H 3.822479 2.942343 2.771402 4.604104 3.046322 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.068241 0.773429 0.856092 2 6 0 -0.068241 -0.773429 0.856092 3 6 0 0.611794 -1.432244 -0.344903 4 6 0 0.611794 -2.728827 -0.558593 5 6 0 -0.611794 2.728827 -0.558593 6 6 0 -0.611794 1.432244 -0.344903 7 1 0 -0.379500 1.178138 1.756305 8 1 0 0.379500 -1.178138 1.756305 9 1 0 1.117822 -0.785613 -1.035875 10 1 0 1.108206 -3.153463 -1.409586 11 1 0 -1.108206 3.153463 -1.409586 12 1 0 -1.117822 0.785613 -1.035875 13 1 0 -0.113718 3.399350 0.115746 14 1 0 0.113718 -3.399350 0.115746 15 1 0 -1.120649 -1.031584 0.857832 16 1 0 1.120649 1.031584 0.857832 --------------------------------------------------------------------- Rotational constants (GHZ): 9.8387364 1.5905084 1.4438155 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.4719086927 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) Virtual (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687432. SCF Done: E(RHF) = -231.685210457 A.U. after 11 cycles Convg = 0.4615D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000895857 -0.005506795 0.005753286 2 6 0.000895857 0.005506795 0.005753286 3 6 0.004238725 0.000665709 -0.003660186 4 6 0.000547686 0.000827421 0.000596473 5 6 -0.000547686 -0.000827421 0.000596473 6 6 -0.004238725 -0.000665709 -0.003660186 7 1 -0.002266183 -0.000242308 -0.002208875 8 1 0.002266183 0.000242308 -0.002208875 9 1 0.001309031 0.002466407 0.000290059 10 1 -0.001002291 -0.001900238 -0.000620487 11 1 0.001002291 0.001900238 -0.000620487 12 1 -0.001309031 -0.002466407 0.000290059 13 1 0.002280197 0.002221258 0.000991714 14 1 -0.002280197 -0.002221258 0.000991714 15 1 0.000093821 -0.001291311 -0.001141985 16 1 -0.000093821 0.001291311 -0.001141985 ------------------------------------------------------------------- Cartesian Forces: Max 0.005753286 RMS 0.002366669 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007092772 RMS 0.001985236 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -7.51D-03 DEPred=-7.98D-03 R= 9.40D-01 SS= 1.41D+00 RLast= 2.63D-01 DXNew= 5.0454D-01 7.9012D-01 Trust test= 9.40D-01 RLast= 2.63D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00242 0.01239 0.01240 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.03944 Eigenvalues --- 0.03948 0.05261 0.05294 0.09258 0.09367 Eigenvalues --- 0.12787 0.12899 0.14631 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16026 0.20869 0.22000 Eigenvalues --- 0.22006 0.23477 0.28125 0.28519 0.29417 Eigenvalues --- 0.36625 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37466 Eigenvalues --- 0.53930 0.60033 RFO step: Lambda=-1.35984074D-03 EMin= 2.36706316D-03 Quartic linear search produced a step of -0.00390. Iteration 1 RMS(Cart)= 0.05347874 RMS(Int)= 0.00130822 Iteration 2 RMS(Cart)= 0.00174916 RMS(Int)= 0.00003121 Iteration 3 RMS(Cart)= 0.00000133 RMS(Int)= 0.00003119 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003119 ClnCor: largest displacement from symmetrization is 3.98D-11 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93449 -0.00709 -0.00009 -0.02291 -0.02300 2.91149 R2 2.89003 -0.00362 0.00008 -0.01397 -0.01389 2.87614 R3 2.04810 0.00057 -0.00010 0.00333 0.00323 2.05134 R4 2.04773 0.00113 -0.00010 0.00478 0.00468 2.05240 R5 2.89003 -0.00362 0.00008 -0.01397 -0.01389 2.87614 R6 2.04810 0.00057 -0.00010 0.00333 0.00323 2.05134 R7 2.04773 0.00113 -0.00010 0.00478 0.00468 2.05240 R8 2.48324 0.00438 0.00030 0.00266 0.00296 2.48620 R9 2.02795 0.00214 -0.00002 0.00611 0.00609 2.03404 R10 2.02732 0.00008 -0.00002 0.00059 0.00057 2.02789 R11 2.02863 0.00127 -0.00003 0.00384 0.00382 2.03245 R12 2.48324 0.00438 0.00030 0.00266 0.00296 2.48620 R13 2.02732 0.00008 -0.00002 0.00059 0.00057 2.02789 R14 2.02863 0.00127 -0.00003 0.00384 0.00382 2.03245 R15 2.02795 0.00214 -0.00002 0.00611 0.00609 2.03404 A1 1.97147 -0.00346 -0.00024 -0.00954 -0.00974 1.96172 A2 1.91310 -0.00097 -0.00001 -0.01261 -0.01257 1.90053 A3 1.89935 0.00146 0.00004 0.00428 0.00434 1.90369 A4 1.88359 0.00316 0.00011 0.02279 0.02286 1.90644 A5 1.90762 0.00097 0.00001 0.00692 0.00692 1.91454 A6 1.88697 -0.00109 0.00009 -0.01210 -0.01211 1.87485 A7 1.97147 -0.00346 -0.00024 -0.00954 -0.00974 1.96172 A8 1.91310 -0.00097 -0.00001 -0.01261 -0.01257 1.90053 A9 1.89935 0.00146 0.00004 0.00428 0.00434 1.90369 A10 1.88359 0.00316 0.00011 0.02279 0.02286 1.90644 A11 1.90762 0.00097 0.00001 0.00692 0.00692 1.91454 A12 1.88697 -0.00109 0.00009 -0.01210 -0.01211 1.87485 A13 2.15646 0.00256 -0.00024 0.01580 0.01556 2.17202 A14 2.04400 -0.00311 0.00020 -0.02052 -0.02032 2.02368 A15 2.08269 0.00055 0.00005 0.00473 0.00477 2.08747 A16 2.11711 0.00094 -0.00009 0.00734 0.00725 2.12436 A17 2.11081 0.00266 -0.00006 0.01750 0.01744 2.12824 A18 2.05527 -0.00359 0.00015 -0.02484 -0.02469 2.03058 A19 2.11711 0.00094 -0.00009 0.00734 0.00725 2.12436 A20 2.11081 0.00266 -0.00006 0.01750 0.01744 2.12824 A21 2.05527 -0.00359 0.00015 -0.02484 -0.02469 2.03058 A22 2.15646 0.00256 -0.00024 0.01580 0.01556 2.17202 A23 2.04400 -0.00311 0.00020 -0.02052 -0.02032 2.02368 A24 2.08269 0.00055 0.00005 0.00473 0.00477 2.08747 D1 1.09875 -0.00059 -0.00020 0.03103 0.03080 1.12955 D2 -3.08344 0.00046 -0.00023 0.04487 0.04463 -3.03881 D3 -1.02312 -0.00056 -0.00009 0.02550 0.02540 -0.99771 D4 -3.08344 0.00046 -0.00023 0.04487 0.04463 -3.03881 D5 -0.98245 0.00151 -0.00025 0.05871 0.05847 -0.92398 D6 1.07788 0.00048 -0.00012 0.03934 0.03924 1.11712 D7 -1.02312 -0.00056 -0.00009 0.02550 0.02540 -0.99771 D8 1.07788 0.00048 -0.00012 0.03934 0.03924 1.11712 D9 3.13820 -0.00054 0.00001 0.01998 0.02001 -3.12497 D10 -3.12845 -0.00029 -0.00005 0.04765 0.04757 -3.08088 D11 0.02160 -0.00033 -0.00008 0.04552 0.04542 0.06702 D12 1.03696 0.00095 0.00004 0.05381 0.05391 1.09087 D13 -2.09618 0.00091 0.00001 0.05167 0.05175 -2.04442 D14 -1.01125 -0.00005 -0.00014 0.05165 0.05146 -0.95979 D15 2.13880 -0.00010 -0.00017 0.04952 0.04931 2.18810 D16 -3.12845 -0.00029 -0.00005 0.04765 0.04757 -3.08088 D17 0.02160 -0.00033 -0.00008 0.04552 0.04542 0.06702 D18 1.03696 0.00095 0.00004 0.05381 0.05391 1.09087 D19 -2.09618 0.00091 0.00001 0.05167 0.05175 -2.04442 D20 -1.01125 -0.00005 -0.00014 0.05165 0.05146 -0.95979 D21 2.13880 -0.00010 -0.00017 0.04952 0.04931 2.18810 D22 -3.13215 0.00004 -0.00004 0.00122 0.00117 -3.13098 D23 0.00873 0.00006 -0.00003 0.00202 0.00198 0.01071 D24 0.00080 0.00007 0.00000 0.00328 0.00329 0.00409 D25 -3.14150 0.00009 0.00000 0.00408 0.00409 -3.13741 D26 -3.13215 0.00004 -0.00004 0.00122 0.00117 -3.13098 D27 0.00080 0.00007 0.00000 0.00328 0.00329 0.00409 D28 0.00873 0.00006 -0.00003 0.00202 0.00198 0.01071 D29 -3.14150 0.00009 0.00000 0.00408 0.00409 -3.13741 Item Value Threshold Converged? Maximum Force 0.007093 0.000450 NO RMS Force 0.001985 0.000300 NO Maximum Displacement 0.166615 0.001800 NO RMS Displacement 0.054106 0.001200 NO Predicted change in Energy=-7.135293D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.464599 0.614477 -0.985037 2 6 0 -0.464599 -0.614477 -0.985037 3 6 0 -1.415127 -0.622854 0.203608 4 6 0 -2.263221 -1.592333 0.471476 5 6 0 2.263221 1.592333 0.471476 6 6 0 1.415127 0.622854 0.203608 7 1 0 1.041738 0.618752 -1.904411 8 1 0 -1.041738 -0.618752 -1.904411 9 1 0 -1.371566 0.238530 0.847568 10 1 0 -2.921321 -1.548345 1.317966 11 1 0 2.921321 1.548345 1.317966 12 1 0 1.371566 -0.238530 0.847568 13 1 0 2.335561 2.471279 -0.144134 14 1 0 -2.335561 -2.471279 -0.144134 15 1 0 0.140090 -1.516618 -0.976508 16 1 0 -0.140090 1.516618 -0.976508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540694 0.000000 3 C 2.545042 1.521989 0.000000 4 C 3.799006 2.512504 1.315640 0.000000 5 C 2.512504 3.799006 4.302215 5.534508 0.000000 6 C 1.521989 2.545042 3.092269 4.302215 1.315640 7 H 1.085521 2.152941 3.467206 4.632116 2.843365 8 H 2.152941 1.085521 2.140837 2.843365 4.632116 9 H 2.621313 2.215548 1.076366 2.070882 3.896910 10 H 4.630991 3.494483 2.089724 1.073114 6.120448 11 H 3.494483 4.630991 4.976010 6.120448 1.073114 12 H 2.215548 2.621313 2.885836 3.896910 2.070882 13 H 2.766826 4.250871 4.874653 6.167716 1.075526 14 H 4.250871 2.766826 2.093991 1.075526 6.167716 15 H 2.155677 1.086085 2.147136 2.806831 4.033599 16 H 1.086085 2.155677 2.756035 4.033599 2.806831 6 7 8 9 10 6 C 0.000000 7 H 2.140837 0.000000 8 H 3.467206 2.423280 0.000000 9 H 2.885836 3.679945 2.901226 0.000000 10 H 4.976010 5.548500 3.844566 2.411625 0.000000 11 H 2.089724 3.844566 5.548500 4.512845 6.612560 12 H 1.076366 2.901226 3.679945 2.784306 4.512845 13 H 2.093991 2.864334 4.904387 4.439756 6.777162 14 H 4.874653 4.904387 2.864334 3.042338 1.825557 15 H 2.756035 2.496753 1.750395 2.948373 3.825945 16 H 2.147136 1.750395 2.496753 2.545053 4.732214 11 12 13 14 15 11 H 0.000000 12 H 2.411625 0.000000 13 H 1.825557 3.042338 0.000000 14 H 6.777162 4.439756 6.800607 0.000000 15 H 4.732214 2.545053 4.627770 2.780841 0.000000 16 H 3.825945 2.948373 2.780841 4.627770 3.046148 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.054899 0.768388 0.866810 2 6 0 -0.054899 -0.768388 0.866810 3 6 0 0.655004 -1.400536 -0.321836 4 6 0 0.655004 -2.688618 -0.589704 5 6 0 -0.655004 2.688618 -0.589704 6 6 0 -0.655004 1.400536 -0.321836 7 1 0 -0.376671 1.151604 1.786183 8 1 0 0.376671 -1.151604 1.786183 9 1 0 1.189366 -0.723531 -0.965796 10 1 0 1.179288 -3.088813 -1.436194 11 1 0 -1.179288 3.088813 -1.436194 12 1 0 -1.189366 0.723531 -0.965796 13 1 0 -0.130738 3.397789 0.025906 14 1 0 0.130738 -3.397789 0.025906 15 1 0 -1.104006 -1.049250 0.858281 16 1 0 1.104006 1.049250 0.858281 --------------------------------------------------------------------- Rotational constants (GHZ): 9.5288195 1.6183497 1.4653972 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.0263028270 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) Virtual (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687432. SCF Done: E(RHF) = -231.685988503 A.U. after 11 cycles Convg = 0.3237D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000622014 -0.000321882 0.000715305 2 6 -0.000622014 0.000321882 0.000715305 3 6 0.000970012 0.000240331 -0.000773995 4 6 0.000016459 -0.000394167 0.000412581 5 6 -0.000016459 0.000394167 0.000412581 6 6 -0.000970012 -0.000240331 -0.000773995 7 1 -0.000061611 0.000355645 0.000113245 8 1 0.000061611 -0.000355645 0.000113245 9 1 -0.000427470 0.000015622 -0.000212180 10 1 -0.000174984 -0.000126147 0.000048857 11 1 0.000174984 0.000126147 0.000048857 12 1 0.000427470 -0.000015622 -0.000212180 13 1 0.000104174 -0.000078469 0.000224912 14 1 -0.000104174 0.000078469 0.000224912 15 1 -0.000527847 0.000027920 -0.000528724 16 1 0.000527847 -0.000027920 -0.000528724 ------------------------------------------------------------------- Cartesian Forces: Max 0.000970012 RMS 0.000406835 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000640493 RMS 0.000291898 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -7.78D-04 DEPred=-7.14D-04 R= 1.09D+00 SS= 1.41D+00 RLast= 2.23D-01 DXNew= 8.4853D-01 6.6767D-01 Trust test= 1.09D+00 RLast= 2.23D-01 DXMaxT set to 6.68D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00193 0.00237 0.00256 0.01254 0.01256 Eigenvalues --- 0.02679 0.02681 0.02681 0.02682 0.03972 Eigenvalues --- 0.03972 0.05136 0.05323 0.09156 0.09522 Eigenvalues --- 0.12743 0.13165 0.14807 0.16000 0.16000 Eigenvalues --- 0.16000 0.16018 0.16176 0.20248 0.21967 Eigenvalues --- 0.22000 0.23349 0.28004 0.28519 0.30651 Eigenvalues --- 0.37060 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37303 0.37555 Eigenvalues --- 0.53930 0.59760 RFO step: Lambda=-4.05168213D-04 EMin= 1.92878827D-03 Quartic linear search produced a step of 0.15607. Iteration 1 RMS(Cart)= 0.08692127 RMS(Int)= 0.00266883 Iteration 2 RMS(Cart)= 0.00411345 RMS(Int)= 0.00000593 Iteration 3 RMS(Cart)= 0.00000442 RMS(Int)= 0.00000417 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000417 ClnCor: largest displacement from symmetrization is 3.34D-10 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91149 0.00064 -0.00359 0.00070 -0.00289 2.90860 R2 2.87614 -0.00041 -0.00217 -0.00344 -0.00561 2.87053 R3 2.05134 -0.00013 0.00050 0.00046 0.00097 2.05230 R4 2.05240 -0.00032 0.00073 0.00001 0.00074 2.05314 R5 2.87614 -0.00041 -0.00217 -0.00344 -0.00561 2.87053 R6 2.05134 -0.00013 0.00050 0.00046 0.00097 2.05230 R7 2.05240 -0.00032 0.00073 0.00001 0.00074 2.05314 R8 2.48620 0.00063 0.00046 0.00008 0.00054 2.48674 R9 2.03404 -0.00013 0.00095 0.00034 0.00129 2.03532 R10 2.02789 0.00014 0.00009 0.00059 0.00068 2.02858 R11 2.03245 -0.00019 0.00060 -0.00005 0.00055 2.03300 R12 2.48620 0.00063 0.00046 0.00008 0.00054 2.48674 R13 2.02789 0.00014 0.00009 0.00059 0.00068 2.02858 R14 2.03245 -0.00019 0.00060 -0.00005 0.00055 2.03300 R15 2.03404 -0.00013 0.00095 0.00034 0.00129 2.03532 A1 1.96172 -0.00042 -0.00152 -0.00095 -0.00247 1.95926 A2 1.90053 0.00051 -0.00196 0.00464 0.00268 1.90322 A3 1.90369 0.00011 0.00068 0.00009 0.00077 1.90447 A4 1.90644 0.00003 0.00357 0.00291 0.00647 1.91291 A5 1.91454 0.00013 0.00108 0.00004 0.00112 1.91566 A6 1.87485 -0.00036 -0.00189 -0.00702 -0.00892 1.86593 A7 1.96172 -0.00042 -0.00152 -0.00095 -0.00247 1.95926 A8 1.90053 0.00051 -0.00196 0.00464 0.00268 1.90322 A9 1.90369 0.00011 0.00068 0.00009 0.00077 1.90447 A10 1.90644 0.00003 0.00357 0.00291 0.00647 1.91291 A11 1.91454 0.00013 0.00108 0.00004 0.00112 1.91566 A12 1.87485 -0.00036 -0.00189 -0.00702 -0.00892 1.86593 A13 2.17202 0.00059 0.00243 0.00586 0.00829 2.18031 A14 2.02368 -0.00012 -0.00317 -0.00330 -0.00647 2.01721 A15 2.08747 -0.00047 0.00074 -0.00256 -0.00182 2.08565 A16 2.12436 0.00010 0.00113 0.00191 0.00304 2.12740 A17 2.12824 0.00013 0.00272 0.00302 0.00574 2.13399 A18 2.03058 -0.00024 -0.00385 -0.00493 -0.00879 2.02179 A19 2.12436 0.00010 0.00113 0.00191 0.00304 2.12740 A20 2.12824 0.00013 0.00272 0.00302 0.00574 2.13399 A21 2.03058 -0.00024 -0.00385 -0.00493 -0.00879 2.02179 A22 2.17202 0.00059 0.00243 0.00586 0.00829 2.18031 A23 2.02368 -0.00012 -0.00317 -0.00330 -0.00647 2.01721 A24 2.08747 -0.00047 0.00074 -0.00256 -0.00182 2.08565 D1 1.12955 -0.00014 0.00481 -0.02411 -0.01931 1.11024 D2 -3.03881 -0.00003 0.00697 -0.01786 -0.01089 -3.04970 D3 -0.99771 -0.00011 0.00396 -0.02360 -0.01963 -1.01735 D4 -3.03881 -0.00003 0.00697 -0.01786 -0.01089 -3.04970 D5 -0.92398 0.00009 0.00912 -0.01161 -0.00248 -0.92646 D6 1.11712 0.00000 0.00612 -0.01735 -0.01122 1.10590 D7 -0.99771 -0.00011 0.00396 -0.02360 -0.01963 -1.01735 D8 1.11712 0.00000 0.00612 -0.01735 -0.01122 1.10590 D9 -3.12497 -0.00008 0.00312 -0.02308 -0.01996 3.13825 D10 -3.08088 0.00042 0.00742 0.11338 0.12080 -2.96008 D11 0.06702 0.00042 0.00709 0.11358 0.12066 0.18768 D12 1.09087 0.00002 0.00841 0.10612 0.11454 1.20541 D13 -2.04442 0.00003 0.00808 0.10632 0.11441 -1.93001 D14 -0.95979 0.00037 0.00803 0.11289 0.12091 -0.83888 D15 2.18810 0.00038 0.00769 0.11309 0.12078 2.30888 D16 -3.08088 0.00042 0.00742 0.11338 0.12080 -2.96008 D17 0.06702 0.00042 0.00709 0.11358 0.12066 0.18768 D18 1.09087 0.00002 0.00841 0.10612 0.11454 1.20541 D19 -2.04442 0.00003 0.00808 0.10632 0.11441 -1.93001 D20 -0.95979 0.00037 0.00803 0.11289 0.12091 -0.83888 D21 2.18810 0.00038 0.00769 0.11309 0.12078 2.30888 D22 -3.13098 0.00003 0.00018 0.00173 0.00191 -3.12907 D23 0.01071 0.00002 0.00031 0.00114 0.00145 0.01215 D24 0.00409 0.00003 0.00051 0.00152 0.00204 0.00613 D25 -3.13741 0.00002 0.00064 0.00093 0.00157 -3.13584 D26 -3.13098 0.00003 0.00018 0.00173 0.00191 -3.12907 D27 0.00409 0.00003 0.00051 0.00152 0.00204 0.00613 D28 0.01071 0.00002 0.00031 0.00114 0.00145 0.01215 D29 -3.13741 0.00002 0.00064 0.00093 0.00157 -3.13584 Item Value Threshold Converged? Maximum Force 0.000640 0.000450 NO RMS Force 0.000292 0.000300 YES Maximum Displacement 0.245842 0.001800 NO RMS Displacement 0.087866 0.001200 NO Predicted change in Energy=-2.542932D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.483376 0.598837 -1.021124 2 6 0 -0.483376 -0.598837 -1.021124 3 6 0 -1.421308 -0.581149 0.173612 4 6 0 -2.209712 -1.573661 0.527172 5 6 0 2.209712 1.573661 0.527172 6 6 0 1.421308 0.581149 0.173612 7 1 0 1.062922 0.586492 -1.939515 8 1 0 -1.062922 -0.586492 -1.939515 9 1 0 -1.421728 0.328039 0.751026 10 1 0 -2.862881 -1.504283 1.376235 11 1 0 2.862881 1.504283 1.376235 12 1 0 1.421728 -0.328039 0.751026 13 1 0 2.241293 2.502893 -0.014040 14 1 0 -2.241293 -2.502893 -0.014040 15 1 0 0.091914 -1.520502 -1.022839 16 1 0 -0.091914 1.520502 -1.022839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539166 0.000000 3 C 2.539209 1.519021 0.000000 4 C 3.790738 2.515500 1.315928 0.000000 5 C 2.515500 3.790738 4.237041 5.425582 0.000000 6 C 1.519021 2.539209 3.071058 4.237041 1.315928 7 H 1.086032 2.153946 3.464114 4.632595 2.893817 8 H 2.153946 1.086032 2.143310 2.893817 4.632595 9 H 2.615965 2.209100 1.077047 2.070626 3.845653 10 H 4.622540 3.497028 2.092035 1.073476 5.993817 11 H 3.497028 4.622540 4.914224 5.993817 1.073476 12 H 2.209100 2.615965 2.912100 3.845653 2.070626 13 H 2.780274 4.249562 4.791782 6.059922 1.075816 14 H 4.249562 2.780274 2.097783 1.075816 6.059922 15 H 2.155189 1.086476 2.145629 2.775400 4.057271 16 H 1.086476 2.155189 2.759659 4.057271 2.775400 6 7 8 9 10 6 C 0.000000 7 H 2.143310 0.000000 8 H 3.464114 2.427983 0.000000 9 H 2.912100 3.671416 2.864284 0.000000 10 H 4.914224 5.547744 3.882833 2.413547 0.000000 11 H 2.092035 3.882833 5.547744 4.486905 6.468062 12 H 1.077047 2.864284 3.671416 2.918165 4.486905 13 H 2.097783 2.961184 4.916258 4.328169 6.636484 14 H 4.791782 4.916258 2.961184 3.044863 1.821114 15 H 2.759659 2.494509 1.745370 2.975705 3.806131 16 H 2.145629 1.745370 2.494509 2.517334 4.752171 11 12 13 14 15 11 H 0.000000 12 H 2.413547 0.000000 13 H 1.821114 3.044863 0.000000 14 H 6.636484 4.328169 6.719485 0.000000 15 H 4.752171 2.517334 4.671746 2.725184 0.000000 16 H 3.806131 2.975705 2.725184 4.671746 3.046555 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006021 0.769559 0.900639 2 6 0 0.006021 -0.769559 0.900639 3 6 0 0.751443 -1.339098 -0.294098 4 6 0 0.751443 -2.606639 -0.647658 5 6 0 -0.751443 2.606639 -0.647658 6 6 0 -0.751443 1.339098 -0.294098 7 1 0 -0.467496 1.120367 1.819029 8 1 0 0.467496 -1.120367 1.819029 9 1 0 1.317283 -0.627446 -0.871512 10 1 0 1.306042 -2.958582 -1.496720 11 1 0 -1.306042 2.958582 -1.496720 12 1 0 -1.317283 0.627446 -0.871512 13 1 0 -0.198195 3.353892 -0.106446 14 1 0 0.198195 -3.353892 -0.106446 15 1 0 -1.017715 -1.133415 0.902353 16 1 0 1.017715 1.133415 0.902353 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8536944 1.6668333 1.4948018 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.4098124590 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) Virtual (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687432. SCF Done: E(RHF) = -231.686513217 A.U. after 11 cycles Convg = 0.4303D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000018077 0.001940056 -0.000663907 2 6 -0.000018077 -0.001940056 -0.000663907 3 6 -0.000033578 0.000923502 0.000583181 4 6 -0.000173101 -0.001272165 0.000334140 5 6 0.000173101 0.001272165 0.000334140 6 6 0.000033578 -0.000923502 0.000583181 7 1 0.000487352 -0.000669291 0.000491023 8 1 -0.000487352 0.000669291 0.000491023 9 1 -0.000802875 -0.000372662 -0.000412039 10 1 0.000168973 0.000644156 -0.000002694 11 1 -0.000168973 -0.000644156 -0.000002694 12 1 0.000802875 0.000372662 -0.000412039 13 1 -0.000658166 -0.000495504 -0.000199930 14 1 0.000658166 0.000495504 -0.000199930 15 1 -0.000586098 0.000161370 -0.000129775 16 1 0.000586098 -0.000161370 -0.000129775 ------------------------------------------------------------------- Cartesian Forces: Max 0.001940056 RMS 0.000664185 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001337901 RMS 0.000430494 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 2 3 4 DE= -5.25D-04 DEPred=-2.54D-04 R= 2.06D+00 SS= 1.41D+00 RLast= 4.15D-01 DXNew= 1.1229D+00 1.2443D+00 Trust test= 2.06D+00 RLast= 4.15D-01 DXMaxT set to 1.12D+00 ITU= 1 1 1 0 Eigenvalues --- -0.00213 0.00237 0.00244 0.01253 0.01257 Eigenvalues --- 0.02556 0.02680 0.02681 0.02681 0.03289 Eigenvalues --- 0.03964 0.04676 0.05313 0.09141 0.09148 Eigenvalues --- 0.12468 0.12740 0.13598 0.15908 0.16000 Eigenvalues --- 0.16000 0.16000 0.16022 0.19345 0.21943 Eigenvalues --- 0.22000 0.23318 0.27994 0.28519 0.29433 Eigenvalues --- 0.36781 0.37167 0.37226 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37454 Eigenvalues --- 0.53930 0.59567 Use linear search instead of GDIIS. RFO step: Lambda=-3.11146628D-03 EMin=-2.12765884D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.13666080 RMS(Int)= 0.03810513 Iteration 2 RMS(Cart)= 0.06665290 RMS(Int)= 0.00157864 Iteration 3 RMS(Cart)= 0.00225927 RMS(Int)= 0.00006931 Iteration 4 RMS(Cart)= 0.00000164 RMS(Int)= 0.00006930 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006930 ClnCor: largest displacement from symmetrization is 5.87D-11 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90860 0.00134 0.00000 -0.00019 -0.00019 2.90841 R2 2.87053 0.00036 0.00000 0.00172 0.00172 2.87225 R3 2.05230 -0.00015 0.00000 0.00022 0.00022 2.05252 R4 2.05314 -0.00045 0.00000 -0.00139 -0.00139 2.05175 R5 2.87053 0.00036 0.00000 0.00172 0.00172 2.87225 R6 2.05230 -0.00015 0.00000 0.00022 0.00022 2.05252 R7 2.05314 -0.00045 0.00000 -0.00139 -0.00139 2.05175 R8 2.48674 -0.00026 0.00000 -0.00054 -0.00054 2.48620 R9 2.03532 -0.00054 0.00000 -0.00235 -0.00235 2.03297 R10 2.02858 -0.00006 0.00000 -0.00195 -0.00195 2.02662 R11 2.03300 -0.00035 0.00000 -0.00088 -0.00088 2.03212 R12 2.48674 -0.00026 0.00000 -0.00054 -0.00054 2.48620 R13 2.02858 -0.00006 0.00000 -0.00195 -0.00195 2.02662 R14 2.03300 -0.00035 0.00000 -0.00088 -0.00088 2.03212 R15 2.03532 -0.00054 0.00000 -0.00235 -0.00235 2.03297 A1 1.95926 0.00017 0.00000 -0.00580 -0.00594 1.95332 A2 1.90322 0.00021 0.00000 -0.01662 -0.01680 1.88641 A3 1.90447 -0.00002 0.00000 0.00985 0.00989 1.91436 A4 1.91291 -0.00045 0.00000 -0.01145 -0.01169 1.90122 A5 1.91566 -0.00008 0.00000 0.00365 0.00368 1.91934 A6 1.86593 0.00018 0.00000 0.02170 0.02179 1.88772 A7 1.95926 0.00017 0.00000 -0.00580 -0.00594 1.95332 A8 1.90322 0.00021 0.00000 -0.01662 -0.01680 1.88641 A9 1.90447 -0.00002 0.00000 0.00985 0.00989 1.91436 A10 1.91291 -0.00045 0.00000 -0.01145 -0.01169 1.90122 A11 1.91566 -0.00008 0.00000 0.00365 0.00368 1.91934 A12 1.86593 0.00018 0.00000 0.02170 0.02179 1.88772 A13 2.18031 -0.00075 0.00000 -0.01797 -0.01799 2.16233 A14 2.01721 0.00082 0.00000 0.01183 0.01181 2.02902 A15 2.08565 -0.00007 0.00000 0.00607 0.00605 2.09170 A16 2.12740 -0.00037 0.00000 -0.01005 -0.01007 2.11733 A17 2.13399 -0.00058 0.00000 -0.00966 -0.00968 2.12431 A18 2.02179 0.00095 0.00000 0.01972 0.01970 2.04150 A19 2.12740 -0.00037 0.00000 -0.01005 -0.01007 2.11733 A20 2.13399 -0.00058 0.00000 -0.00966 -0.00968 2.12431 A21 2.02179 0.00095 0.00000 0.01972 0.01970 2.04150 A22 2.18031 -0.00075 0.00000 -0.01797 -0.01799 2.16233 A23 2.01721 0.00082 0.00000 0.01183 0.01181 2.02902 A24 2.08565 -0.00007 0.00000 0.00607 0.00605 2.09170 D1 1.11024 0.00013 0.00000 0.00940 0.00928 1.11952 D2 -3.04970 -0.00018 0.00000 -0.02043 -0.02042 -3.07012 D3 -1.01735 0.00014 0.00000 0.00173 0.00166 -1.01568 D4 -3.04970 -0.00018 0.00000 -0.02043 -0.02042 -3.07012 D5 -0.92646 -0.00049 0.00000 -0.05026 -0.05011 -0.97657 D6 1.10590 -0.00018 0.00000 -0.02809 -0.02803 1.07786 D7 -1.01735 0.00014 0.00000 0.00173 0.00166 -1.01568 D8 1.10590 -0.00018 0.00000 -0.02809 -0.02803 1.07786 D9 3.13825 0.00014 0.00000 -0.00593 -0.00596 3.13230 D10 -2.96008 0.00047 0.00000 0.26563 0.26567 -2.69441 D11 0.18768 0.00051 0.00000 0.27787 0.27792 0.46560 D12 1.20541 0.00040 0.00000 0.29856 0.29851 1.50392 D13 -1.93001 0.00044 0.00000 0.31080 0.31075 -1.61926 D14 -0.83888 0.00049 0.00000 0.27683 0.27683 -0.56205 D15 2.30888 0.00053 0.00000 0.28907 0.28908 2.59796 D16 -2.96008 0.00047 0.00000 0.26563 0.26567 -2.69441 D17 0.18768 0.00051 0.00000 0.27787 0.27792 0.46560 D18 1.20541 0.00040 0.00000 0.29856 0.29851 1.50392 D19 -1.93001 0.00044 0.00000 0.31080 0.31075 -1.61926 D20 -0.83888 0.00049 0.00000 0.27683 0.27683 -0.56205 D21 2.30888 0.00053 0.00000 0.28907 0.28908 2.59796 D22 -3.12907 0.00012 0.00000 0.02240 0.02239 -3.10668 D23 0.01215 0.00017 0.00000 0.03430 0.03429 0.04644 D24 0.00613 0.00008 0.00000 0.00973 0.00974 0.01587 D25 -3.13584 0.00013 0.00000 0.02163 0.02164 -3.11420 D26 -3.12907 0.00012 0.00000 0.02240 0.02239 -3.10668 D27 0.00613 0.00008 0.00000 0.00973 0.00974 0.01587 D28 0.01215 0.00017 0.00000 0.03430 0.03429 0.04644 D29 -3.13584 0.00013 0.00000 0.02163 0.02164 -3.11420 Item Value Threshold Converged? Maximum Force 0.001338 0.000450 NO RMS Force 0.000430 0.000300 NO Maximum Displacement 0.567872 0.001800 NO RMS Displacement 0.200307 0.001200 NO Predicted change in Energy=-2.827431D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.520269 0.567009 -1.080034 2 6 0 -0.520269 -0.567009 -1.080034 3 6 0 -1.455513 -0.478826 0.114843 4 6 0 -2.085910 -1.511885 0.630887 5 6 0 2.085910 1.511885 0.630887 6 6 0 1.455513 0.478826 0.114843 7 1 0 1.105093 0.487956 -1.991871 8 1 0 -1.105093 -0.487956 -1.991871 9 1 0 -1.603949 0.501788 0.531632 10 1 0 -2.761656 -1.397335 1.455736 11 1 0 2.761656 1.397335 1.455736 12 1 0 1.603949 -0.501788 0.531632 13 1 0 1.940789 2.508564 0.254119 14 1 0 -1.940789 -2.508564 0.254119 15 1 0 -0.014289 -1.527632 -1.084786 16 1 0 0.014289 1.527632 -1.084786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539063 0.000000 3 C 2.534801 1.519931 0.000000 4 C 3.747161 2.504251 1.315641 0.000000 5 C 2.504251 3.747161 4.095230 5.152403 0.000000 6 C 1.519931 2.534801 3.064502 4.095230 1.315641 7 H 1.086147 2.141542 3.453928 4.589196 2.981492 8 H 2.141542 1.086147 2.135679 2.981492 4.589196 9 H 2.667213 2.216790 1.075802 2.072925 3.826905 10 H 4.589097 3.484736 2.085105 1.072442 5.713391 11 H 3.484736 4.589097 4.806506 5.713391 1.072442 12 H 2.216790 2.667213 3.087807 3.826905 2.072925 13 H 2.750905 4.158836 4.525347 5.702654 1.075353 14 H 4.158836 2.750905 2.091585 1.075353 5.702654 15 H 2.161780 1.085742 2.148542 2.689869 4.073454 16 H 1.085742 2.161780 2.761395 4.073454 2.689869 6 7 8 9 10 6 C 0.000000 7 H 2.135679 0.000000 8 H 3.453928 2.416056 0.000000 9 H 3.087807 3.702319 2.756179 0.000000 10 H 4.806506 5.512900 3.931561 2.408511 0.000000 11 H 2.085105 3.931561 5.512900 4.551317 6.190086 12 H 1.075802 2.756179 3.702319 3.361217 4.551317 13 H 2.091585 3.134600 4.827111 4.082809 6.230002 14 H 4.525347 4.827111 3.134600 3.041824 1.830993 15 H 2.761395 2.477582 1.758858 3.042758 3.744230 16 H 2.148542 1.758858 2.477582 2.506762 4.766084 11 12 13 14 15 11 H 0.000000 12 H 2.408511 0.000000 13 H 1.830993 3.041824 0.000000 14 H 6.230002 4.082809 6.343360 0.000000 15 H 4.766084 2.506762 4.680371 2.542892 0.000000 16 H 3.744230 3.042758 2.542892 4.680371 3.055397 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.257736 0.725087 0.956513 2 6 0 -0.257736 -0.725087 0.956513 3 6 0 0.257736 -1.510419 -0.238364 4 6 0 -0.360383 -2.550870 -0.754409 5 6 0 0.360383 2.550870 -0.754409 6 6 0 -0.257736 1.510419 -0.238364 7 1 0 -0.085730 1.204982 1.868350 8 1 0 0.085730 -1.204982 1.868350 9 1 0 1.193864 -1.182850 -0.655153 10 1 0 0.056992 -3.094518 -1.579258 11 1 0 -0.056992 3.094518 -1.579258 12 1 0 -1.193864 1.182850 -0.655153 13 1 0 1.309159 2.888885 -0.377640 14 1 0 -1.309159 -2.888885 -0.377640 15 1 0 -1.343465 -0.727299 0.961265 16 1 0 1.343465 0.727299 0.961265 --------------------------------------------------------------------- Rotational constants (GHZ): 7.6362188 1.7872644 1.5758683 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.3394238682 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) Virtual (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687432. SCF Done: E(RHF) = -231.688447598 A.U. after 12 cycles Convg = 0.9201D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003760945 -0.004449649 0.002886634 2 6 -0.003760945 0.004449649 0.002886634 3 6 0.001511423 -0.003371888 -0.003057492 4 6 0.001280421 0.000986023 0.001884573 5 6 -0.001280421 -0.000986023 0.001884573 6 6 -0.001511423 0.003371888 -0.003057492 7 1 0.000438447 0.001686396 -0.000264225 8 1 -0.000438447 -0.001686396 -0.000264225 9 1 -0.000731749 0.000483538 -0.001363128 10 1 -0.000479007 -0.001445844 0.000706603 11 1 0.000479007 0.001445844 0.000706603 12 1 0.000731749 -0.000483538 -0.001363128 13 1 0.001288888 -0.000189515 0.000353457 14 1 -0.001288888 0.000189515 0.000353457 15 1 -0.001323329 0.000376010 -0.001146423 16 1 0.001323329 -0.000376010 -0.001146423 ------------------------------------------------------------------- Cartesian Forces: Max 0.004449649 RMS 0.001882196 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003550567 RMS 0.001201121 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.93D-03 DEPred=-2.83D-03 R= 6.84D-01 SS= 1.41D+00 RLast= 1.00D+00 DXNew= 1.8885D+00 3.0018D+00 Trust test= 6.84D-01 RLast= 1.00D+00 DXMaxT set to 1.89D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00000 0.00237 0.00271 0.01255 0.01272 Eigenvalues --- 0.02681 0.02681 0.02682 0.02819 0.04043 Eigenvalues --- 0.04453 0.05364 0.07001 0.09053 0.09562 Eigenvalues --- 0.12676 0.12959 0.15724 0.15998 0.16000 Eigenvalues --- 0.16000 0.16002 0.18310 0.21987 0.22000 Eigenvalues --- 0.22710 0.27452 0.28519 0.28733 0.36797 Eigenvalues --- 0.36829 0.37208 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37456 0.53930 Eigenvalues --- 0.57409 6.66536 RFO step: Lambda=-1.82515291D-03 EMin= 1.01344466D-07 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.14417909 RMS(Int)= 0.03598091 Iteration 2 RMS(Cart)= 0.06596213 RMS(Int)= 0.00142601 Iteration 3 RMS(Cart)= 0.00203959 RMS(Int)= 0.00005139 Iteration 4 RMS(Cart)= 0.00000147 RMS(Int)= 0.00005137 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005137 ClnCor: largest displacement from symmetrization is 6.53D-11 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90841 0.00355 0.00000 0.00510 0.00510 2.91351 R2 2.87225 -0.00152 0.00000 0.00189 0.00189 2.87414 R3 2.05252 0.00034 0.00000 -0.00009 -0.00009 2.05243 R4 2.05175 -0.00094 0.00000 -0.00280 -0.00280 2.04896 R5 2.87225 -0.00152 0.00000 0.00189 0.00189 2.87414 R6 2.05252 0.00034 0.00000 -0.00009 -0.00009 2.05243 R7 2.05175 -0.00094 0.00000 -0.00280 -0.00280 2.04896 R8 2.48620 0.00160 0.00000 -0.00004 -0.00004 2.48616 R9 2.03297 0.00001 0.00000 -0.00344 -0.00344 2.02953 R10 2.02662 0.00069 0.00000 -0.00180 -0.00180 2.02482 R11 2.03212 -0.00047 0.00000 -0.00180 -0.00180 2.03032 R12 2.48620 0.00160 0.00000 -0.00004 -0.00004 2.48616 R13 2.02662 0.00069 0.00000 -0.00180 -0.00180 2.02482 R14 2.03212 -0.00047 0.00000 -0.00180 -0.00180 2.03032 R15 2.03297 0.00001 0.00000 -0.00344 -0.00344 2.02953 A1 1.95332 0.00106 0.00000 -0.00483 -0.00493 1.94839 A2 1.88641 0.00145 0.00000 -0.01178 -0.01195 1.87447 A3 1.91436 -0.00063 0.00000 0.00905 0.00907 1.92343 A4 1.90122 -0.00057 0.00000 -0.01403 -0.01419 1.88702 A5 1.91934 -0.00051 0.00000 0.00145 0.00148 1.92082 A6 1.88772 -0.00083 0.00000 0.02069 0.02074 1.90846 A7 1.95332 0.00106 0.00000 -0.00483 -0.00493 1.94839 A8 1.88641 0.00145 0.00000 -0.01178 -0.01195 1.87447 A9 1.91436 -0.00063 0.00000 0.00905 0.00907 1.92343 A10 1.90122 -0.00057 0.00000 -0.01403 -0.01419 1.88702 A11 1.91934 -0.00051 0.00000 0.00145 0.00148 1.92082 A12 1.88772 -0.00083 0.00000 0.02069 0.02074 1.90846 A13 2.16233 0.00318 0.00000 -0.01838 -0.01840 2.14392 A14 2.02902 -0.00226 0.00000 0.01357 0.01355 2.04256 A15 2.09170 -0.00092 0.00000 0.00464 0.00462 2.09632 A16 2.11733 0.00135 0.00000 -0.01053 -0.01054 2.10679 A17 2.12431 0.00035 0.00000 -0.01194 -0.01196 2.11235 A18 2.04150 -0.00169 0.00000 0.02237 0.02235 2.06385 A19 2.11733 0.00135 0.00000 -0.01053 -0.01054 2.10679 A20 2.12431 0.00035 0.00000 -0.01194 -0.01196 2.11235 A21 2.04150 -0.00169 0.00000 0.02237 0.02235 2.06385 A22 2.16233 0.00318 0.00000 -0.01838 -0.01840 2.14392 A23 2.02902 -0.00226 0.00000 0.01357 0.01355 2.04256 A24 2.09170 -0.00092 0.00000 0.00464 0.00462 2.09632 D1 1.11952 -0.00102 0.00000 -0.00566 -0.00573 1.11379 D2 -3.07012 -0.00013 0.00000 -0.03366 -0.03365 -3.10377 D3 -1.01568 -0.00065 0.00000 -0.01059 -0.01063 -1.02632 D4 -3.07012 -0.00013 0.00000 -0.03366 -0.03365 -3.10377 D5 -0.97657 0.00075 0.00000 -0.06166 -0.06158 -1.03815 D6 1.07786 0.00024 0.00000 -0.03859 -0.03856 1.03930 D7 -1.01568 -0.00065 0.00000 -0.01059 -0.01063 -1.02632 D8 1.07786 0.00024 0.00000 -0.03859 -0.03856 1.03930 D9 3.13230 -0.00028 0.00000 -0.01553 -0.01554 3.11676 D10 -2.69441 0.00165 0.00000 0.26407 0.26411 -2.43030 D11 0.46560 0.00148 0.00000 0.27528 0.27534 0.74094 D12 1.50392 -0.00044 0.00000 0.29093 0.29087 1.79478 D13 -1.61926 -0.00061 0.00000 0.30214 0.30209 -1.31716 D14 -0.56205 0.00121 0.00000 0.27335 0.27335 -0.28870 D15 2.59796 0.00104 0.00000 0.28456 0.28458 2.88254 D16 -2.69441 0.00165 0.00000 0.26407 0.26411 -2.43030 D17 0.46560 0.00148 0.00000 0.27528 0.27534 0.74094 D18 1.50392 -0.00044 0.00000 0.29093 0.29087 1.79478 D19 -1.61926 -0.00061 0.00000 0.30214 0.30209 -1.31716 D20 -0.56205 0.00121 0.00000 0.27335 0.27335 -0.28870 D21 2.59796 0.00104 0.00000 0.28456 0.28458 2.88254 D22 -3.10668 -0.00033 0.00000 0.02217 0.02216 -3.08452 D23 0.04644 -0.00075 0.00000 0.03256 0.03254 0.07899 D24 0.01587 -0.00016 0.00000 0.01066 0.01068 0.02654 D25 -3.11420 -0.00059 0.00000 0.02105 0.02106 -3.09314 D26 -3.10668 -0.00033 0.00000 0.02217 0.02216 -3.08452 D27 0.01587 -0.00016 0.00000 0.01066 0.01068 0.02654 D28 0.04644 -0.00075 0.00000 0.03256 0.03254 0.07899 D29 -3.11420 -0.00059 0.00000 0.02105 0.02106 -3.09314 Item Value Threshold Converged? Maximum Force 0.003551 0.000450 NO RMS Force 0.001201 0.000300 NO Maximum Displacement 0.629368 0.001800 NO RMS Displacement 0.207548 0.001200 NO Predicted change in Energy=-1.800124D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.554973 0.535034 -1.144216 2 6 0 -0.554973 -0.535034 -1.144216 3 6 0 -1.477303 -0.386249 0.055948 4 6 0 -1.931882 -1.415172 0.738241 5 6 0 1.931882 1.415172 0.738241 6 6 0 1.477303 0.386249 0.055948 7 1 0 1.145621 0.390307 -2.044103 8 1 0 -1.145621 -0.390307 -2.044103 9 1 0 -1.776841 0.610552 0.320705 10 1 0 -2.621444 -1.274432 1.546193 11 1 0 2.621444 1.274432 1.546193 12 1 0 1.776841 -0.610552 0.320705 13 1 0 1.607742 2.414799 0.514611 14 1 0 -1.607742 -2.414799 0.514611 15 1 0 -0.118386 -1.527432 -1.156852 16 1 0 0.118386 1.527432 -1.156852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541761 0.000000 3 C 2.533634 1.520929 0.000000 4 C 3.678505 2.492823 1.315617 0.000000 5 C 2.492823 3.678505 3.915761 4.789523 0.000000 6 C 1.520929 2.533634 3.053923 3.915761 1.315617 7 H 1.086098 2.134964 3.448621 4.524624 3.067572 8 H 2.134964 1.086098 2.126087 3.067572 4.524624 9 H 2.754824 2.225158 1.073980 2.074110 3.817903 10 H 4.538952 3.472076 2.078162 1.071489 5.349723 11 H 3.472076 4.538952 4.666734 5.349723 1.071489 12 H 2.225158 2.754824 3.272593 3.817903 2.074110 13 H 2.719108 4.016287 4.192105 5.219927 1.074398 14 H 4.016287 2.719108 2.083843 1.074398 5.219927 15 H 2.169641 1.084261 2.149381 2.625405 4.056340 16 H 1.084261 2.169641 2.771152 4.056340 2.625405 6 7 8 9 10 6 C 0.000000 7 H 2.126087 0.000000 8 H 3.448621 2.420568 0.000000 9 H 3.272593 3.765848 2.644329 0.000000 10 H 4.666734 5.463731 3.981200 2.401736 0.000000 11 H 2.078162 3.981200 5.463731 4.613834 5.829629 12 H 1.073980 2.644329 3.765848 3.757626 4.613834 13 H 2.083843 3.295322 4.690058 3.840353 5.706189 14 H 4.192105 4.690058 3.295322 3.036272 1.841790 15 H 2.771152 2.462245 1.770729 3.082958 3.692663 16 H 2.149381 1.770729 2.462245 2.572106 4.760626 11 12 13 14 15 11 H 0.000000 12 H 2.401736 0.000000 13 H 1.841790 3.036272 0.000000 14 H 5.706189 3.840353 5.802100 0.000000 15 H 4.760626 2.572106 4.616762 2.408192 0.000000 16 H 3.692663 3.082958 2.408192 4.616762 3.064026 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.258163 0.726367 1.017277 2 6 0 -0.258163 -0.726367 1.017277 3 6 0 0.258163 -1.504980 -0.182888 4 6 0 -0.491277 -2.343828 -0.865181 5 6 0 0.491277 2.343828 -0.865181 6 6 0 -0.258163 1.504980 -0.182888 7 1 0 -0.117521 1.204565 1.917164 8 1 0 0.117521 -1.204565 1.917164 9 1 0 1.289708 -1.366233 -0.447645 10 1 0 -0.078385 -2.913760 -1.673132 11 1 0 0.078385 2.913760 -1.673132 12 1 0 -1.289708 1.366233 -0.447645 13 1 0 1.535553 2.461334 -0.641550 14 1 0 -1.535553 -2.461334 -0.641550 15 1 0 -1.342282 -0.738474 1.029912 16 1 0 1.342282 0.738474 1.029912 --------------------------------------------------------------------- Rotational constants (GHZ): 6.5683532 1.9684035 1.6854148 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6454890816 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) Virtual (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687432. SCF Done: E(RHF) = -231.689454842 A.U. after 12 cycles Convg = 0.7946D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007051670 -0.011883930 0.006051076 2 6 -0.007051670 0.011883930 0.006051076 3 6 0.003611006 -0.009015595 -0.006078072 4 6 0.001628727 0.004652612 0.002005083 5 6 -0.001628727 -0.004652612 0.002005083 6 6 -0.003611006 0.009015595 -0.006078072 7 1 0.000126817 0.004134949 -0.001494859 8 1 -0.000126817 -0.004134949 -0.001494859 9 1 -0.000585662 0.001612932 -0.002224120 10 1 -0.000026808 -0.003496748 0.002414935 11 1 0.000026808 0.003496748 0.002414935 12 1 0.000585662 -0.001612932 -0.002224120 13 1 0.003560322 0.001017518 0.000977063 14 1 -0.003560322 -0.001017518 0.000977063 15 1 -0.001289654 0.000356327 -0.001651106 16 1 0.001289654 -0.000356327 -0.001651106 ------------------------------------------------------------------- Cartesian Forces: Max 0.011883930 RMS 0.004337983 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007528617 RMS 0.002494817 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 -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -1.01D-03 DEPred=-1.80D-03 R= 5.60D-01 SS= 1.41D+00 RLast= 9.86D-01 DXNew= 3.1760D+00 2.9584D+00 Trust test= 5.60D-01 RLast= 9.86D-01 DXMaxT set to 2.96D+00 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00004 0.00220 0.00237 0.01196 0.01251 Eigenvalues --- 0.01592 0.02681 0.02683 0.02718 0.02901 Eigenvalues --- 0.04099 0.05009 0.05415 0.07095 0.08982 Eigenvalues --- 0.11561 0.12626 0.15398 0.15739 0.15995 Eigenvalues --- 0.16000 0.16000 0.17520 0.21304 0.22001 Eigenvalues --- 0.22032 0.23782 0.27873 0.28519 0.35815 Eigenvalues --- 0.36810 0.37195 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37233 0.37388 0.53930 Eigenvalues --- 0.56764 5.01952 RFO step: Lambda=-6.39867616D-04 EMin= 4.49739629D-05 Quartic linear search produced a step of -0.04872. Iteration 1 RMS(Cart)= 0.15627223 RMS(Int)= 0.01156844 Iteration 2 RMS(Cart)= 0.01514773 RMS(Int)= 0.00091155 Iteration 3 RMS(Cart)= 0.00009509 RMS(Int)= 0.00091018 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00091018 ClnCor: largest displacement from symmetrization is 1.07D-10 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91351 0.00474 -0.00025 0.12177 0.12152 3.03503 R2 2.87414 -0.00365 -0.00009 0.00549 0.00539 2.87953 R3 2.05243 0.00076 0.00000 -0.00802 -0.00801 2.04442 R4 2.04896 -0.00083 0.00014 -0.03251 -0.03237 2.01659 R5 2.87414 -0.00365 -0.00009 0.00549 0.00539 2.87953 R6 2.05243 0.00076 0.00000 -0.00802 -0.00801 2.04442 R7 2.04896 -0.00083 0.00014 -0.03251 -0.03237 2.01659 R8 2.48616 0.00337 0.00000 0.01216 0.01216 2.49832 R9 2.02953 0.00111 0.00017 -0.02532 -0.02515 2.00438 R10 2.02482 0.00138 0.00009 0.00270 0.00279 2.02761 R11 2.03032 -0.00033 0.00009 -0.02160 -0.02151 2.00881 R12 2.48616 0.00337 0.00000 0.01216 0.01216 2.49832 R13 2.02482 0.00138 0.00009 0.00270 0.00279 2.02761 R14 2.03032 -0.00033 0.00009 -0.02160 -0.02151 2.00881 R15 2.02953 0.00111 0.00017 -0.02532 -0.02515 2.00438 A1 1.94839 0.00192 0.00024 0.02415 0.02403 1.97242 A2 1.87447 0.00199 0.00058 0.10386 0.10463 1.97909 A3 1.92343 -0.00112 -0.00044 -0.01237 -0.01262 1.91081 A4 1.88702 -0.00017 0.00069 -0.05741 -0.05935 1.82767 A5 1.92082 -0.00088 -0.00007 -0.04479 -0.04540 1.87542 A6 1.90846 -0.00174 -0.00101 -0.01140 -0.01509 1.89338 A7 1.94839 0.00192 0.00024 0.02415 0.02403 1.97242 A8 1.87447 0.00199 0.00058 0.10386 0.10463 1.97909 A9 1.92343 -0.00112 -0.00044 -0.01237 -0.01262 1.91081 A10 1.88702 -0.00017 0.00069 -0.05741 -0.05935 1.82767 A11 1.92082 -0.00088 -0.00007 -0.04479 -0.04540 1.87542 A12 1.90846 -0.00174 -0.00101 -0.01140 -0.01509 1.89338 A13 2.14392 0.00753 0.00090 -0.01475 -0.01399 2.12993 A14 2.04256 -0.00571 -0.00066 0.04562 0.04481 2.08737 A15 2.09632 -0.00181 -0.00023 -0.03007 -0.03044 2.06588 A16 2.10679 0.00304 0.00051 -0.01399 -0.01362 2.09317 A17 2.11235 0.00169 0.00058 -0.05454 -0.05409 2.05826 A18 2.06385 -0.00471 -0.00109 0.06909 0.06787 2.13172 A19 2.10679 0.00304 0.00051 -0.01399 -0.01362 2.09317 A20 2.11235 0.00169 0.00058 -0.05454 -0.05409 2.05826 A21 2.06385 -0.00471 -0.00109 0.06909 0.06787 2.13172 A22 2.14392 0.00753 0.00090 -0.01475 -0.01399 2.12993 A23 2.04256 -0.00571 -0.00066 0.04562 0.04481 2.08737 A24 2.09632 -0.00181 -0.00023 -0.03007 -0.03044 2.06588 D1 1.11379 -0.00190 0.00028 -0.21827 -0.21948 0.89431 D2 -3.10377 0.00023 0.00164 -0.21003 -0.20854 2.97088 D3 -1.02632 -0.00132 0.00052 -0.16895 -0.16902 -1.19534 D4 -3.10377 0.00023 0.00164 -0.21003 -0.20854 2.97088 D5 -1.03815 0.00235 0.00300 -0.20179 -0.19760 -1.23575 D6 1.03930 0.00081 0.00188 -0.16071 -0.15808 0.88122 D7 -1.02632 -0.00132 0.00052 -0.16895 -0.16902 -1.19534 D8 1.03930 0.00081 0.00188 -0.16071 -0.15808 0.88122 D9 3.11676 -0.00073 0.00076 -0.11962 -0.11857 2.99819 D10 -2.43030 0.00208 -0.01287 -0.00982 -0.02307 -2.45337 D11 0.74094 0.00155 -0.01341 -0.04042 -0.05473 0.68620 D12 1.79478 -0.00136 -0.01417 -0.11508 -0.12722 1.66756 D13 -1.31716 -0.00190 -0.01472 -0.14568 -0.15888 -1.47604 D14 -0.28870 0.00136 -0.01332 -0.04061 -0.05480 -0.34349 D15 2.88254 0.00082 -0.01386 -0.07120 -0.08646 2.79609 D16 -2.43030 0.00208 -0.01287 -0.00982 -0.02307 -2.45337 D17 0.74094 0.00155 -0.01341 -0.04042 -0.05473 0.68620 D18 1.79478 -0.00136 -0.01417 -0.11508 -0.12722 1.66756 D19 -1.31716 -0.00190 -0.01472 -0.14568 -0.15888 -1.47604 D20 -0.28870 0.00136 -0.01332 -0.04061 -0.05480 -0.34349 D21 2.88254 0.00082 -0.01386 -0.07120 -0.08646 2.79609 D22 -3.08452 -0.00127 -0.00108 -0.02006 -0.02074 -3.10526 D23 0.07899 -0.00216 -0.00159 -0.05117 -0.05236 0.02663 D24 0.02654 -0.00077 -0.00052 0.01269 0.01178 0.03832 D25 -3.09314 -0.00166 -0.00103 -0.01842 -0.01984 -3.11297 D26 -3.08452 -0.00127 -0.00108 -0.02006 -0.02074 -3.10526 D27 0.02654 -0.00077 -0.00052 0.01269 0.01178 0.03832 D28 0.07899 -0.00216 -0.00159 -0.05117 -0.05236 0.02663 D29 -3.09314 -0.00166 -0.00103 -0.01842 -0.01984 -3.11297 Item Value Threshold Converged? Maximum Force 0.007529 0.000450 NO RMS Force 0.002495 0.000300 NO Maximum Displacement 0.464843 0.001800 NO RMS Displacement 0.160856 0.001200 NO Predicted change in Energy=-4.897303D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.618328 0.512379 -1.155538 2 6 0 -0.618328 -0.512379 -1.155538 3 6 0 -1.463938 -0.425477 0.109099 4 6 0 -1.963700 -1.500731 0.693810 5 6 0 1.963700 1.500731 0.693810 6 6 0 1.463938 0.425477 0.109099 7 1 0 1.316089 0.343551 -1.964886 8 1 0 -1.316089 -0.343551 -1.964886 9 1 0 -1.662117 0.522015 0.542699 10 1 0 -2.582480 -1.397973 1.564329 11 1 0 2.582480 1.397973 1.564329 12 1 0 1.662117 -0.522015 0.542699 13 1 0 1.738729 2.448682 0.268627 14 1 0 -1.738729 -2.448682 0.268627 15 1 0 -0.252103 -1.512107 -1.227612 16 1 0 0.252103 1.512107 -1.227612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.606066 0.000000 3 C 2.610501 1.523783 0.000000 4 C 3.760262 2.491376 1.322051 0.000000 5 C 2.491376 3.760262 3.975031 4.942999 0.000000 6 C 1.523783 2.610501 3.049030 3.975031 1.322051 7 H 1.081858 2.264869 3.552657 4.607283 2.971048 8 H 2.264869 1.081858 2.080861 2.971048 4.607283 9 H 2.843331 2.245769 1.060672 2.050680 3.758625 10 H 4.614358 3.469849 2.077157 1.072964 5.461505 11 H 3.469849 4.614358 4.670778 5.461505 1.072964 12 H 2.245769 2.843331 3.157459 3.758625 2.050680 13 H 2.651945 4.043742 4.306195 5.430159 1.063016 14 H 4.043742 2.651945 2.048003 1.063016 5.430159 15 H 2.204856 1.067132 2.106206 2.573238 4.204621 16 H 1.067132 2.204856 2.913044 4.204621 2.573238 6 7 8 9 10 6 C 0.000000 7 H 2.080861 0.000000 8 H 3.552657 2.720382 0.000000 9 H 3.157459 3.897377 2.675243 0.000000 10 H 4.670778 5.539595 3.894985 2.361599 0.000000 11 H 2.077157 3.894985 5.539595 4.452823 5.873170 12 H 1.060672 2.675243 3.897377 3.484326 4.452823 13 H 2.048003 3.098190 4.702878 3.918280 5.928613 14 H 4.306195 4.702878 3.098190 2.984296 1.869425 15 H 2.913044 2.538951 1.743893 3.042990 3.638491 16 H 2.106206 1.743893 2.538951 2.789000 4.929337 11 12 13 14 15 11 H 0.000000 12 H 2.361599 0.000000 13 H 1.869425 2.984296 0.000000 14 H 5.928613 3.918280 6.006404 0.000000 15 H 4.929337 2.789000 4.678674 2.307804 0.000000 16 H 3.638491 3.042990 2.307804 4.678674 3.065957 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.213251 0.774200 1.028033 2 6 0 -0.213251 -0.774200 1.028033 3 6 0 0.213251 -1.509526 -0.236604 4 6 0 -0.561912 -2.406775 -0.821315 5 6 0 0.561912 2.406775 -0.821315 6 6 0 -0.213251 1.509526 -0.236604 7 1 0 -0.227233 1.341076 1.837381 8 1 0 0.227233 -1.341076 1.837381 9 1 0 1.158545 -1.301117 -0.670204 10 1 0 -0.214104 -2.928770 -1.691834 11 1 0 0.214104 2.928770 -1.691834 12 1 0 -1.158545 1.301117 -0.670204 13 1 0 1.518627 2.590945 -0.396132 14 1 0 -1.518627 -2.590945 -0.396132 15 1 0 -1.275185 -0.850840 1.100106 16 1 0 1.275185 0.850840 1.100106 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8280935 1.8857352 1.6185146 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.0471720330 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687432. SCF Done: E(RHF) = -231.680609003 A.U. after 12 cycles Convg = 0.6269D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008708077 -0.022944396 0.012901724 2 6 0.008708077 0.022944396 0.012901724 3 6 0.006184360 -0.015598117 0.004275961 4 6 0.005240313 0.020791750 -0.005832668 5 6 -0.005240313 -0.020791750 -0.005832668 6 6 -0.006184360 0.015598117 0.004275961 7 1 -0.008915194 -0.005434263 -0.010100510 8 1 0.008915194 0.005434263 -0.010100510 9 1 -0.000279553 0.013443716 -0.001360713 10 1 -0.000086470 -0.007999065 -0.000226939 11 1 0.000086470 0.007999065 -0.000226939 12 1 0.000279553 -0.013443716 -0.001360713 13 1 0.004480812 0.012967626 0.004856974 14 1 -0.004480812 -0.012967626 0.004856974 15 1 0.005780304 -0.010551013 -0.004513829 16 1 -0.005780304 0.010551013 -0.004513829 ------------------------------------------------------------------- Cartesian Forces: Max 0.022944396 RMS 0.009993783 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.032974180 RMS 0.007322991 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 -- RFO/linear search Update second derivatives using D2CorX and points 7 6 DE= 8.85D-03 DEPred=-4.90D-04 R=-1.81D+01 Trust test=-1.81D+01 RLast= 7.00D-01 DXMaxT set to 1.48D+00 ITU= -1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00030 0.00223 0.00237 0.01201 0.01222 Eigenvalues --- 0.02390 0.02681 0.02682 0.02705 0.03940 Eigenvalues --- 0.04427 0.05060 0.06354 0.09465 0.10375 Eigenvalues --- 0.12776 0.13015 0.15733 0.16000 0.16000 Eigenvalues --- 0.16000 0.16089 0.17945 0.21992 0.22000 Eigenvalues --- 0.23234 0.27599 0.28186 0.28519 0.36716 Eigenvalues --- 0.37182 0.37212 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37315 0.37728 0.53930 Eigenvalues --- 0.56599 3.80627 RFO step: Lambda=-6.59835577D-04 EMin= 3.00927398D-04 Quartic linear search produced a step of -0.96763. Iteration 1 RMS(Cart)= 0.19507700 RMS(Int)= 0.06770347 Iteration 2 RMS(Cart)= 0.12750706 RMS(Int)= 0.00612253 Iteration 3 RMS(Cart)= 0.01195946 RMS(Int)= 0.00023208 Iteration 4 RMS(Cart)= 0.00006523 RMS(Int)= 0.00023065 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00023065 ClnCor: largest displacement from symmetrization is 4.55D-10 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.03503 -0.03297 -0.11759 0.01122 -0.10636 2.92866 R2 2.87953 -0.00236 -0.00522 -0.00157 -0.00679 2.87274 R3 2.04442 0.00265 0.00775 -0.00294 0.00481 2.04923 R4 2.01659 0.01217 0.03132 -0.00207 0.02926 2.04584 R5 2.87953 -0.00236 -0.00522 -0.00157 -0.00679 2.87274 R6 2.04442 0.00265 0.00775 -0.00294 0.00481 2.04923 R7 2.01659 0.01217 0.03132 -0.00207 0.02926 2.04584 R8 2.49832 -0.00064 -0.01176 0.00567 -0.00610 2.49222 R9 2.00438 0.01151 0.02433 -0.00009 0.02425 2.02862 R10 2.02761 -0.00090 -0.00270 -0.00045 -0.00315 2.02446 R11 2.00881 0.00867 0.02081 -0.00206 0.01875 2.02756 R12 2.49832 -0.00064 -0.01176 0.00567 -0.00610 2.49222 R13 2.02761 -0.00090 -0.00270 -0.00045 -0.00315 2.02446 R14 2.00881 0.00867 0.02081 -0.00206 0.01875 2.02756 R15 2.00438 0.01151 0.02433 -0.00009 0.02425 2.02862 A1 1.97242 -0.00843 -0.02325 0.00008 -0.02349 1.94893 A2 1.97909 -0.00893 -0.10124 -0.00910 -0.11045 1.86864 A3 1.91081 0.00185 0.01221 0.00646 0.01869 1.92950 A4 1.82767 0.01239 0.05743 -0.00510 0.05177 1.87945 A5 1.87542 0.00441 0.04393 0.00479 0.04865 1.92407 A6 1.89338 -0.00021 0.01460 0.00323 0.01813 1.91150 A7 1.97242 -0.00843 -0.02325 0.00008 -0.02349 1.94893 A8 1.97909 -0.00893 -0.10124 -0.00910 -0.11045 1.86864 A9 1.91081 0.00185 0.01221 0.00646 0.01869 1.92950 A10 1.82767 0.01239 0.05743 -0.00510 0.05177 1.87945 A11 1.87542 0.00441 0.04393 0.00479 0.04865 1.92407 A12 1.89338 -0.00021 0.01460 0.00323 0.01813 1.91150 A13 2.12993 0.00740 0.01354 -0.00001 0.01367 2.14361 A14 2.08737 -0.01049 -0.04336 0.00389 -0.03933 2.04805 A15 2.06588 0.00309 0.02945 -0.00394 0.02565 2.09153 A16 2.09317 0.00292 0.01317 -0.00503 0.00816 2.10133 A17 2.05826 0.01028 0.05234 -0.00344 0.04892 2.10717 A18 2.13172 -0.01320 -0.06567 0.00845 -0.05720 2.07451 A19 2.09317 0.00292 0.01317 -0.00503 0.00816 2.10133 A20 2.05826 0.01028 0.05234 -0.00344 0.04892 2.10717 A21 2.13172 -0.01320 -0.06567 0.00845 -0.05720 2.07451 A22 2.12993 0.00740 0.01354 -0.00001 0.01367 2.14361 A23 2.08737 -0.01049 -0.04336 0.00389 -0.03933 2.04805 A24 2.06588 0.00309 0.02945 -0.00394 0.02565 2.09153 D1 0.89431 -0.00113 0.21237 0.21570 0.42777 1.32208 D2 2.97088 0.00246 0.20179 0.20248 0.40436 -2.90795 D3 -1.19534 -0.00252 0.16355 0.20512 0.36844 -0.82691 D4 2.97088 0.00246 0.20179 0.20248 0.40436 -2.90795 D5 -1.23575 0.00604 0.19120 0.18926 0.38094 -0.85480 D6 0.88122 0.00107 0.15297 0.19190 0.34502 1.22624 D7 -1.19534 -0.00252 0.16355 0.20512 0.36844 -0.82691 D8 0.88122 0.00107 0.15297 0.19190 0.34502 1.22624 D9 2.99819 -0.00391 0.11473 0.19454 0.30910 -2.97590 D10 -2.45337 -0.00237 0.02232 0.08749 0.10950 -2.34387 D11 0.68620 -0.00167 0.05296 0.05666 0.10983 0.79603 D12 1.66756 0.00527 0.12310 0.10226 0.22511 1.89268 D13 -1.47604 0.00597 0.15374 0.07143 0.22544 -1.25061 D14 -0.34349 -0.00226 0.05302 0.09889 0.15170 -0.19179 D15 2.79609 -0.00156 0.08366 0.06806 0.15202 2.94811 D16 -2.45337 -0.00237 0.02232 0.08749 0.10950 -2.34387 D17 0.68620 -0.00167 0.05296 0.05666 0.10983 0.79603 D18 1.66756 0.00527 0.12310 0.10226 0.22511 1.89268 D19 -1.47604 0.00597 0.15374 0.07143 0.22544 -1.25061 D20 -0.34349 -0.00226 0.05302 0.09889 0.15170 -0.19179 D21 2.79609 -0.00156 0.08366 0.06806 0.15202 2.94811 D22 -3.10526 0.00004 0.02007 -0.06462 -0.04492 3.13300 D23 0.02663 0.00039 0.05066 -0.06577 -0.01548 0.01114 D24 0.03832 -0.00064 -0.01140 -0.03416 -0.04518 -0.00686 D25 -3.11297 -0.00029 0.01920 -0.03532 -0.01574 -3.12872 D26 -3.10526 0.00004 0.02007 -0.06462 -0.04492 3.13300 D27 0.03832 -0.00064 -0.01140 -0.03416 -0.04518 -0.00686 D28 0.02663 0.00039 0.05066 -0.06577 -0.01548 0.01114 D29 -3.11297 -0.00029 0.01920 -0.03532 -0.01574 -3.12872 Item Value Threshold Converged? Maximum Force 0.032974 0.000450 NO RMS Force 0.007323 0.000300 NO Maximum Displacement 0.793966 0.001800 NO RMS Displacement 0.281201 0.001200 NO Predicted change in Energy=-1.862931D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.533693 0.561807 -1.130434 2 6 0 -0.533693 -0.561807 -1.130434 3 6 0 -1.549093 -0.371325 -0.015240 4 6 0 -1.940755 -1.355365 0.770610 5 6 0 1.940755 1.355365 0.770610 6 6 0 1.549093 0.371325 -0.015240 7 1 0 1.064410 0.496578 -2.073843 8 1 0 -1.064410 -0.496578 -2.073843 9 1 0 -1.951063 0.614495 0.122550 10 1 0 -2.653288 -1.175715 1.550163 11 1 0 2.653288 1.175715 1.550163 12 1 0 1.951063 -0.614495 0.122550 13 1 0 1.539638 2.343562 0.653267 14 1 0 -1.539638 -2.343562 0.653267 15 1 0 -0.063024 -1.533139 -1.046546 16 1 0 0.063024 1.533139 -1.046546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.549781 0.000000 3 C 2.540155 1.520190 0.000000 4 C 3.662296 2.494700 1.318824 0.000000 5 C 2.494700 3.662296 3.972160 4.734361 0.000000 6 C 1.520190 2.540155 3.185950 3.972160 1.318824 7 H 1.084406 2.136383 3.438240 4.533390 3.097808 8 H 2.136383 1.084406 2.118597 3.097808 4.533390 9 H 2.783300 2.227688 1.073502 2.073749 4.014364 10 H 4.512365 3.472056 2.077686 1.071299 5.302764 11 H 3.472056 4.512365 4.743819 5.302764 1.071299 12 H 2.227688 2.783300 3.511297 4.014364 2.073749 13 H 2.714437 3.990171 4.166265 5.080253 1.072939 14 H 3.990171 2.714437 2.082477 1.072939 5.080253 15 H 2.179887 1.082613 2.149838 2.619071 3.957353 16 H 1.082613 2.179887 2.699906 3.957353 2.619071 6 7 8 9 10 6 C 0.000000 7 H 2.118597 0.000000 8 H 3.438240 2.349091 0.000000 9 H 3.511297 3.732442 2.616253 0.000000 10 H 4.743819 5.454472 4.014871 2.395005 0.000000 11 H 2.077686 4.014871 5.454472 4.853154 5.804221 12 H 1.073502 2.616253 3.732442 4.091088 4.853154 13 H 2.082477 3.327811 4.720656 3.931454 5.547104 14 H 4.166265 4.720656 3.327811 3.033320 1.846214 15 H 2.699906 2.538936 1.769907 3.089305 3.685122 16 H 2.149838 1.769907 2.538936 2.503446 4.632401 11 12 13 14 15 11 H 0.000000 12 H 2.395005 0.000000 13 H 1.846214 3.033320 0.000000 14 H 5.547104 3.931454 5.608125 0.000000 15 H 4.632401 2.503446 4.526224 2.393019 0.000000 16 H 3.685122 3.089305 2.393019 4.526224 3.068867 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.294496 0.716748 0.998052 2 6 0 -0.294496 -0.716748 0.998052 3 6 0 0.294496 -1.565516 -0.117142 4 6 0 -0.443400 -2.325283 -0.902993 5 6 0 0.443400 2.325283 -0.902993 6 6 0 -0.294496 1.565516 -0.117142 7 1 0 0.017978 1.174408 1.941461 8 1 0 -0.017978 -1.174408 1.941461 9 1 0 1.358502 -1.529289 -0.254933 10 1 0 0.011877 -2.902086 -1.682546 11 1 0 -0.011877 2.902086 -1.682546 12 1 0 -1.358502 1.529289 -0.254933 13 1 0 1.509226 2.363262 -0.785650 14 1 0 -1.509226 -2.363262 -0.785650 15 1 0 -1.373368 -0.684358 0.914164 16 1 0 1.373368 0.684358 0.914164 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4282523 1.9544164 1.6829106 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.0963278524 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687432. SCF Done: E(RHF) = -231.688977486 A.U. after 13 cycles Convg = 0.2189D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010716793 -0.016093684 0.003571296 2 6 -0.010716793 0.016093684 0.003571296 3 6 0.006804728 -0.013492576 0.001206125 4 6 0.001621483 0.009551785 -0.002372442 5 6 -0.001621483 -0.009551785 -0.002372442 6 6 -0.006804728 0.013492576 0.001206125 7 1 0.000008221 0.004286016 -0.002760331 8 1 -0.000008221 -0.004286016 -0.002760331 9 1 0.000411777 0.002083628 -0.002312152 10 1 -0.001486408 -0.004549333 0.001640642 11 1 0.001486408 0.004549333 0.001640642 12 1 -0.000411777 -0.002083628 -0.002312152 13 1 0.002117963 0.001792282 0.003014426 14 1 -0.002117963 -0.001792282 0.003014426 15 1 -0.000550726 -0.000119001 -0.001987564 16 1 0.000550726 0.000119001 -0.001987564 ------------------------------------------------------------------- Cartesian Forces: Max 0.016093684 RMS 0.005767763 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.008105225 RMS 0.002673714 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 6 DE= 4.77D-04 DEPred=-1.86D-04 R=-2.56D+00 Trust test=-2.56D+00 RLast= 6.63D-01 DXMaxT set to 7.40D-01 ITU= -1 -1 1 1 1 1 1 0 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.72555. Iteration 1 RMS(Cart)= 0.09485107 RMS(Int)= 0.00378388 Iteration 2 RMS(Cart)= 0.00557433 RMS(Int)= 0.00001213 Iteration 3 RMS(Cart)= 0.00002041 RMS(Int)= 0.00000977 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000977 ClnCor: largest displacement from symmetrization is 6.80D-11 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92866 0.00163 -0.01100 0.00000 -0.01100 2.91767 R2 2.87274 -0.00366 0.00101 0.00000 0.00101 2.87376 R3 2.04923 0.00215 0.00232 0.00000 0.00232 2.05155 R4 2.04584 -0.00029 0.00226 0.00000 0.00226 2.04810 R5 2.87274 -0.00366 0.00101 0.00000 0.00101 2.87376 R6 2.04923 0.00215 0.00232 0.00000 0.00232 2.05155 R7 2.04584 -0.00029 0.00226 0.00000 0.00226 2.04810 R8 2.49222 -0.00045 -0.00440 0.00000 -0.00440 2.48782 R9 2.02862 0.00146 0.00065 0.00000 0.00065 2.02928 R10 2.02446 0.00142 0.00026 0.00000 0.00026 2.02472 R11 2.02756 0.00053 0.00200 0.00000 0.00200 2.02956 R12 2.49222 -0.00045 -0.00440 0.00000 -0.00440 2.48782 R13 2.02446 0.00142 0.00026 0.00000 0.00026 2.02472 R14 2.02756 0.00053 0.00200 0.00000 0.00200 2.02956 R15 2.02862 0.00146 0.00065 0.00000 0.00065 2.02928 A1 1.94893 0.00109 -0.00040 0.00000 -0.00039 1.94854 A2 1.86864 0.00208 0.00423 0.00000 0.00423 1.87287 A3 1.92950 -0.00133 -0.00441 0.00000 -0.00440 1.92510 A4 1.87945 0.00125 0.00550 0.00000 0.00550 1.88495 A5 1.92407 -0.00106 -0.00236 0.00000 -0.00236 1.92171 A6 1.91150 -0.00194 -0.00221 0.00000 -0.00221 1.90929 A7 1.94893 0.00109 -0.00040 0.00000 -0.00039 1.94854 A8 1.86864 0.00208 0.00423 0.00000 0.00423 1.87287 A9 1.92950 -0.00133 -0.00441 0.00000 -0.00440 1.92510 A10 1.87945 0.00125 0.00550 0.00000 0.00550 1.88495 A11 1.92407 -0.00106 -0.00236 0.00000 -0.00236 1.92171 A12 1.91150 -0.00194 -0.00221 0.00000 -0.00221 1.90929 A13 2.14361 0.00811 0.00023 0.00000 0.00026 2.14387 A14 2.04805 -0.00677 -0.00398 0.00000 -0.00395 2.04409 A15 2.09153 -0.00133 0.00347 0.00000 0.00350 2.09503 A16 2.10133 0.00367 0.00396 0.00000 0.00396 2.10529 A17 2.10717 0.00229 0.00375 0.00000 0.00375 2.11093 A18 2.07451 -0.00594 -0.00774 0.00000 -0.00774 2.06678 A19 2.10133 0.00367 0.00396 0.00000 0.00396 2.10529 A20 2.10717 0.00229 0.00375 0.00000 0.00375 2.11093 A21 2.07451 -0.00594 -0.00774 0.00000 -0.00774 2.06678 A22 2.14361 0.00811 0.00023 0.00000 0.00026 2.14387 A23 2.04805 -0.00677 -0.00398 0.00000 -0.00395 2.04409 A24 2.09153 -0.00133 0.00347 0.00000 0.00350 2.09503 D1 1.32208 -0.00395 -0.15113 0.00000 -0.15113 1.17096 D2 -2.90795 -0.00057 -0.14208 0.00000 -0.14208 -3.05003 D3 -0.82691 -0.00241 -0.14468 0.00000 -0.14468 -0.97159 D4 -2.90795 -0.00057 -0.14208 0.00000 -0.14208 -3.05003 D5 -0.85480 0.00282 -0.13303 0.00000 -0.13303 -0.98783 D6 1.22624 0.00098 -0.13563 0.00000 -0.13563 1.09061 D7 -0.82691 -0.00241 -0.14468 0.00000 -0.14468 -0.97159 D8 1.22624 0.00098 -0.13563 0.00000 -0.13563 1.09061 D9 -2.97590 -0.00086 -0.13824 0.00000 -0.13824 -3.11413 D10 -2.34387 0.00214 -0.06271 0.00000 -0.06272 -2.40659 D11 0.79603 0.00249 -0.03997 0.00000 -0.03997 0.75607 D12 1.89268 -0.00177 -0.07103 0.00000 -0.07103 1.82164 D13 -1.25061 -0.00142 -0.04829 0.00000 -0.04828 -1.29889 D14 -0.19179 0.00043 -0.07031 0.00000 -0.07032 -0.26211 D15 2.94811 0.00078 -0.04757 0.00000 -0.04756 2.90054 D16 -2.34387 0.00214 -0.06271 0.00000 -0.06272 -2.40659 D17 0.79603 0.00249 -0.03997 0.00000 -0.03997 0.75607 D18 1.89268 -0.00177 -0.07103 0.00000 -0.07103 1.82164 D19 -1.25061 -0.00142 -0.04829 0.00000 -0.04828 -1.29889 D20 -0.19179 0.00043 -0.07031 0.00000 -0.07032 -0.26211 D21 2.94811 0.00078 -0.04757 0.00000 -0.04756 2.90054 D22 3.13300 0.00112 0.04764 0.00000 0.04763 -3.10255 D23 0.01114 0.00012 0.04922 0.00000 0.04921 0.06036 D24 -0.00686 0.00076 0.02424 0.00000 0.02425 0.01739 D25 -3.12872 -0.00024 0.02582 0.00000 0.02583 -3.10289 D26 3.13300 0.00112 0.04764 0.00000 0.04763 -3.10255 D27 -0.00686 0.00076 0.02424 0.00000 0.02425 0.01739 D28 0.01114 0.00012 0.04922 0.00000 0.04921 0.06036 D29 -3.12872 -0.00024 0.02582 0.00000 0.02583 -3.10289 Item Value Threshold Converged? Maximum Force 0.008105 0.000450 NO RMS Force 0.002674 0.000300 NO Maximum Displacement 0.273860 0.001800 NO RMS Displacement 0.094242 0.001200 NO Predicted change in Energy=-5.040981D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.550180 0.541532 -1.141216 2 6 0 -0.550180 -0.541532 -1.141216 3 6 0 -1.497845 -0.378300 0.036873 4 6 0 -1.935260 -1.396536 0.747528 5 6 0 1.935260 1.396536 0.747528 6 6 0 1.497845 0.378300 0.036873 7 1 0 1.125050 0.417903 -2.053816 8 1 0 -1.125050 -0.417903 -2.053816 9 1 0 -1.825024 0.618158 0.267471 10 1 0 -2.630496 -1.244542 1.548478 11 1 0 2.630496 1.244542 1.548478 12 1 0 1.825024 -0.618158 0.267471 13 1 0 1.590552 2.394834 0.552471 14 1 0 -1.590552 -2.394834 0.552471 15 1 0 -0.105173 -1.529669 -1.127261 16 1 0 0.105173 1.529669 -1.127261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543962 0.000000 3 C 2.535427 1.520726 0.000000 4 C 3.674353 2.493357 1.316497 0.000000 5 C 2.493357 3.674353 3.929540 4.773068 0.000000 6 C 1.520726 2.535427 3.089758 3.929540 1.316497 7 H 1.085633 2.135357 3.447391 4.528269 3.075986 8 H 2.135357 1.085633 2.124036 3.075986 4.528269 9 H 2.762583 2.225872 1.073848 2.074029 3.869892 10 H 4.532241 3.472231 2.078033 1.071437 5.335067 11 H 3.472231 4.532241 4.686338 5.335067 1.071437 12 H 2.225872 2.762583 3.339486 3.869892 2.074029 13 H 2.717660 4.009184 4.182620 5.181109 1.073998 14 H 4.009184 2.717660 2.083470 1.073998 5.181109 15 H 2.172454 1.083809 2.149510 2.623314 4.029997 16 H 1.083809 2.172454 2.750495 4.029997 2.623314 6 7 8 9 10 6 C 0.000000 7 H 2.124036 0.000000 8 H 3.447391 2.400318 0.000000 9 H 3.339486 3.759178 2.636619 0.000000 10 H 4.686338 5.463001 3.990767 2.399878 0.000000 11 H 2.078033 3.990767 5.463001 4.678140 5.820101 12 H 1.073848 2.636619 3.759178 3.853743 4.678140 13 H 2.083470 3.304192 4.698800 3.860565 5.661655 14 H 4.182620 4.698800 3.304192 3.035511 1.843010 15 H 2.750495 2.482941 1.770502 3.084854 3.690275 16 H 2.149510 1.770502 2.482941 2.549861 4.726490 11 12 13 14 15 11 H 0.000000 12 H 2.399878 0.000000 13 H 1.843010 3.035511 0.000000 14 H 5.661655 3.860565 5.749813 0.000000 15 H 4.726490 2.549861 4.593333 2.403406 0.000000 16 H 3.690275 3.084854 2.403406 4.593333 3.066561 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.268583 0.723753 1.012801 2 6 0 -0.268583 -0.723753 1.012801 3 6 0 0.268583 -1.521353 -0.165288 4 6 0 -0.481058 -2.337547 -0.875943 5 6 0 0.481058 2.337547 -0.875943 6 6 0 -0.268583 1.521353 -0.165288 7 1 0 -0.079721 1.197508 1.925401 8 1 0 0.079721 -1.197508 1.925401 9 1 0 1.311617 -1.411557 -0.395886 10 1 0 -0.057565 -2.909481 -1.676893 11 1 0 0.057565 2.909481 -1.676893 12 1 0 -1.311617 1.411557 -0.395886 13 1 0 1.532953 2.432107 -0.680886 14 1 0 -1.532953 -2.432107 -0.680886 15 1 0 -1.352302 -0.722655 0.998846 16 1 0 1.352302 0.722655 0.998846 --------------------------------------------------------------------- Rotational constants (GHZ): 6.5212597 1.9654595 1.6856589 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.4946250720 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687432. SCF Done: E(RHF) = -231.689543074 A.U. after 11 cycles Convg = 0.5063D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007966842 -0.013296614 0.005485319 2 6 -0.007966842 0.013296614 0.005485319 3 6 0.004530865 -0.010458397 -0.004186125 4 6 0.001684528 0.006103361 0.000891745 5 6 -0.001684528 -0.006103361 0.000891745 6 6 -0.004530865 0.010458397 -0.004186125 7 1 0.000126011 0.004118238 -0.001863654 8 1 -0.000126011 -0.004118238 -0.001863654 9 1 -0.000299062 0.001724314 -0.002239006 10 1 -0.000448373 -0.003742460 0.002174834 11 1 0.000448373 0.003742460 0.002174834 12 1 0.000299062 -0.001724314 -0.002239006 13 1 0.003172915 0.001286117 0.001519639 14 1 -0.003172915 -0.001286117 0.001519639 15 1 -0.001057504 0.000233821 -0.001782752 16 1 0.001057504 -0.000233821 -0.001782752 ------------------------------------------------------------------- Cartesian Forces: Max 0.013296614 RMS 0.004674921 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007677684 RMS 0.002478767 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 6 9 ITU= 0 -1 -1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00147 0.00237 0.00292 0.01248 0.01342 Eigenvalues --- 0.02681 0.02683 0.02701 0.03021 0.04094 Eigenvalues --- 0.04549 0.05419 0.06854 0.08984 0.10100 Eigenvalues --- 0.12628 0.12956 0.15688 0.15998 0.16000 Eigenvalues --- 0.16000 0.16066 0.17385 0.22001 0.22034 Eigenvalues --- 0.23321 0.26970 0.28032 0.28519 0.36629 Eigenvalues --- 0.37182 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37233 0.37317 0.37589 0.53930 Eigenvalues --- 0.57383 2.77129 RFO step: Lambda=-2.47759398D-04 EMin= 1.47356231D-03 Quartic linear search produced a step of 0.00204. Iteration 1 RMS(Cart)= 0.02742832 RMS(Int)= 0.00039720 Iteration 2 RMS(Cart)= 0.00046070 RMS(Int)= 0.00000333 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000333 ClnCor: largest displacement from symmetrization is 1.64D-11 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91767 0.00366 0.00001 0.01052 0.01053 2.92820 R2 2.87376 -0.00368 0.00000 -0.00165 -0.00165 2.87210 R3 2.05155 0.00116 0.00000 0.00010 0.00010 2.05165 R4 2.04810 -0.00067 0.00000 -0.00106 -0.00106 2.04704 R5 2.87376 -0.00368 0.00000 -0.00165 -0.00165 2.87210 R6 2.05155 0.00116 0.00000 0.00010 0.00010 2.05165 R7 2.04810 -0.00067 0.00000 -0.00106 -0.00106 2.04704 R8 2.48782 0.00229 0.00000 -0.00194 -0.00194 2.48588 R9 2.02928 0.00121 0.00000 -0.00062 -0.00062 2.02866 R10 2.02472 0.00139 0.00000 0.00034 0.00034 2.02506 R11 2.02956 -0.00010 0.00000 -0.00129 -0.00129 2.02827 R12 2.48782 0.00229 0.00000 -0.00194 -0.00194 2.48588 R13 2.02472 0.00139 0.00000 0.00034 0.00034 2.02506 R14 2.02956 -0.00010 0.00000 -0.00129 -0.00129 2.02827 R15 2.02928 0.00121 0.00000 -0.00062 -0.00062 2.02866 A1 1.94854 0.00167 0.00000 0.00225 0.00224 1.95079 A2 1.87287 0.00199 0.00000 0.00322 0.00321 1.87608 A3 1.92510 -0.00119 0.00000 -0.00327 -0.00327 1.92183 A4 1.88495 0.00026 0.00000 0.00191 0.00189 1.88684 A5 1.92171 -0.00091 0.00000 -0.00296 -0.00295 1.91876 A6 1.90929 -0.00179 0.00000 -0.00093 -0.00092 1.90837 A7 1.94854 0.00167 0.00000 0.00225 0.00224 1.95079 A8 1.87287 0.00199 0.00000 0.00322 0.00321 1.87608 A9 1.92510 -0.00119 0.00000 -0.00327 -0.00327 1.92183 A10 1.88495 0.00026 0.00000 0.00191 0.00189 1.88684 A11 1.92171 -0.00091 0.00000 -0.00296 -0.00295 1.91876 A12 1.90929 -0.00179 0.00000 -0.00093 -0.00092 1.90837 A13 2.14387 0.00768 0.00000 0.00494 0.00494 2.14880 A14 2.04409 -0.00600 0.00000 0.00007 0.00008 2.04417 A15 2.09503 -0.00167 0.00000 -0.00501 -0.00502 2.09002 A16 2.10529 0.00321 0.00000 -0.00086 -0.00087 2.10443 A17 2.11093 0.00186 0.00000 -0.00198 -0.00198 2.10894 A18 2.06678 -0.00505 0.00001 0.00292 0.00293 2.06970 A19 2.10529 0.00321 0.00000 -0.00086 -0.00087 2.10443 A20 2.11093 0.00186 0.00000 -0.00198 -0.00198 2.10894 A21 2.06678 -0.00505 0.00001 0.00292 0.00293 2.06970 A22 2.14387 0.00768 0.00000 0.00494 0.00494 2.14880 A23 2.04409 -0.00600 0.00000 0.00007 0.00008 2.04417 A24 2.09503 -0.00167 0.00000 -0.00501 -0.00502 2.09002 D1 1.17096 -0.00250 0.00012 -0.03171 -0.03159 1.13936 D2 -3.05003 -0.00001 0.00011 -0.02612 -0.02601 -3.07604 D3 -0.97159 -0.00165 0.00011 -0.02716 -0.02705 -0.99864 D4 -3.05003 -0.00001 0.00011 -0.02612 -0.02601 -3.07604 D5 -0.98783 0.00248 0.00010 -0.02054 -0.02043 -1.00827 D6 1.09061 0.00084 0.00010 -0.02158 -0.02147 1.06914 D7 -0.97159 -0.00165 0.00011 -0.02716 -0.02705 -0.99864 D8 1.09061 0.00084 0.00010 -0.02158 -0.02147 1.06914 D9 -3.11413 -0.00080 0.00011 -0.02261 -0.02251 -3.13664 D10 -2.40659 0.00209 0.00005 -0.01902 -0.01897 -2.42556 D11 0.75607 0.00180 0.00003 -0.01887 -0.01884 0.73722 D12 1.82164 -0.00146 0.00005 -0.02543 -0.02537 1.79627 D13 -1.29889 -0.00175 0.00004 -0.02528 -0.02525 -1.32414 D14 -0.26211 0.00107 0.00005 -0.02374 -0.02369 -0.28580 D15 2.90054 0.00079 0.00004 -0.02360 -0.02356 2.87698 D16 -2.40659 0.00209 0.00005 -0.01902 -0.01897 -2.42556 D17 0.75607 0.00180 0.00003 -0.01887 -0.01884 0.73722 D18 1.82164 -0.00146 0.00005 -0.02543 -0.02537 1.79627 D19 -1.29889 -0.00175 0.00004 -0.02528 -0.02525 -1.32414 D20 -0.26211 0.00107 0.00005 -0.02374 -0.02369 -0.28580 D21 2.90054 0.00079 0.00004 -0.02360 -0.02356 2.87698 D22 -3.10255 -0.00061 -0.00004 -0.00834 -0.00837 -3.11093 D23 0.06036 -0.00153 -0.00004 -0.01314 -0.01318 0.04718 D24 0.01739 -0.00036 -0.00002 -0.00842 -0.00844 0.00895 D25 -3.10289 -0.00128 -0.00002 -0.01322 -0.01324 -3.11613 D26 -3.10255 -0.00061 -0.00004 -0.00834 -0.00837 -3.11093 D27 0.01739 -0.00036 -0.00002 -0.00842 -0.00844 0.00895 D28 0.06036 -0.00153 -0.00004 -0.01314 -0.01318 0.04718 D29 -3.10289 -0.00128 -0.00002 -0.01322 -0.01324 -3.11613 Item Value Threshold Converged? Maximum Force 0.007678 0.000450 NO RMS Force 0.002479 0.000300 NO Maximum Displacement 0.075271 0.001800 NO RMS Displacement 0.027370 0.001200 NO Predicted change in Energy=-1.255323D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.554702 0.540897 -1.141187 2 6 0 -0.554702 -0.540897 -1.141187 3 6 0 -1.489790 -0.389417 0.047346 4 6 0 -1.943378 -1.411752 0.739846 5 6 0 1.943378 1.411752 0.739846 6 6 0 1.489790 0.389417 0.047346 7 1 0 1.137536 0.410599 -2.047851 8 1 0 -1.137536 -0.410599 -2.047851 9 1 0 -1.796975 0.606536 0.304571 10 1 0 -2.623627 -1.259953 1.553834 11 1 0 2.623627 1.259953 1.553834 12 1 0 1.796975 -0.606536 0.304571 13 1 0 1.629625 2.412721 0.512639 14 1 0 -1.629625 -2.412721 0.512639 15 1 0 -0.111253 -1.529216 -1.138670 16 1 0 0.111253 1.529216 -1.138670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.549534 0.000000 3 C 2.541268 1.519851 0.000000 4 C 3.686669 2.495014 1.315472 0.000000 5 C 2.495014 3.686669 3.938326 4.804066 0.000000 6 C 1.519851 2.541268 3.079689 3.938326 1.315472 7 H 1.085686 2.142675 3.454377 4.536987 3.069682 8 H 2.142675 1.085686 2.124708 3.069682 4.536987 9 H 2.761324 2.224874 1.073522 2.069876 3.850724 10 H 4.539601 3.472843 2.076759 1.071615 5.353328 11 H 3.472843 4.539601 4.680826 5.353328 1.071615 12 H 2.224874 2.761324 3.303957 3.850724 2.069876 13 H 2.719251 4.028683 4.218913 5.238757 1.073314 14 H 4.028683 2.719251 2.080820 1.073314 5.238757 15 H 2.174597 1.083249 2.146193 2.626653 4.049645 16 H 1.083249 2.174597 2.766067 4.049645 2.626653 6 7 8 9 10 6 C 0.000000 7 H 2.124708 0.000000 8 H 3.454377 2.418744 0.000000 9 H 3.303957 3.766117 2.646378 0.000000 10 H 4.680826 5.468934 3.987733 2.393281 0.000000 11 H 2.076759 3.987733 5.468934 4.639972 5.820963 12 H 1.073522 2.646378 3.766117 3.793154 4.639972 13 H 2.080820 3.287363 4.710035 3.879070 5.715136 14 H 4.218913 4.710035 3.287363 3.031042 1.844180 15 H 2.766067 2.479711 1.769512 3.079942 3.692440 16 H 2.146193 1.769512 2.479711 2.564296 4.744324 11 12 13 14 15 11 H 0.000000 12 H 2.393281 0.000000 13 H 1.844180 3.031042 0.000000 14 H 5.715136 3.879070 5.823024 0.000000 15 H 4.744324 2.564296 4.614797 2.410987 0.000000 16 H 3.692440 3.079942 2.410987 4.614797 3.066515 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.262582 0.728913 1.013385 2 6 0 -0.262582 -0.728913 1.013385 3 6 0 0.262582 -1.517291 -0.175148 4 6 0 -0.480083 -2.353568 -0.867648 5 6 0 0.480083 2.353568 -0.867648 6 6 0 -0.262582 1.517291 -0.175148 7 1 0 -0.097409 1.205443 1.920049 8 1 0 0.097409 -1.205443 1.920049 9 1 0 1.296325 -1.384394 -0.432373 10 1 0 -0.060175 -2.909859 -1.681637 11 1 0 0.060175 2.909859 -1.681637 12 1 0 -1.296325 1.384394 -0.432373 13 1 0 1.521111 2.482564 -0.640441 14 1 0 -1.521111 -2.482564 -0.640441 15 1 0 -1.345813 -0.734620 1.010868 16 1 0 1.345813 0.734620 1.010868 --------------------------------------------------------------------- Rotational constants (GHZ): 6.5799047 1.9521350 1.6747415 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.3491266634 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687432. SCF Done: E(RHF) = -231.689706246 A.U. after 11 cycles Convg = 0.1589D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005437953 -0.013509217 0.005458504 2 6 -0.005437953 0.013509217 0.005458504 3 6 0.004149344 -0.007782406 -0.004331204 4 6 0.001527383 0.005096399 0.000911297 5 6 -0.001527383 -0.005096399 0.000911297 6 6 -0.004149344 0.007782406 -0.004331204 7 1 -0.000279927 0.003579199 -0.001863990 8 1 0.000279927 -0.003579199 -0.001863990 9 1 0.000123490 0.002288933 -0.002081346 10 1 -0.000678698 -0.004022304 0.001713740 11 1 0.000678698 0.004022304 0.001713740 12 1 -0.000123490 -0.002288933 -0.002081346 13 1 0.002743029 0.001889218 0.002122798 14 1 -0.002743029 -0.001889218 0.002122798 15 1 -0.000789003 -0.000203875 -0.001929797 16 1 0.000789003 0.000203875 -0.001929797 ------------------------------------------------------------------- Cartesian Forces: Max 0.013509217 RMS 0.004247836 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006437719 RMS 0.002289049 Search for a local minimum. Step number 10 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 6 9 10 DE= -1.63D-04 DEPred=-1.26D-04 R= 1.30D+00 SS= 1.41D+00 RLast= 1.15D-01 DXNew= 1.2439D+00 3.4469D-01 Trust test= 1.30D+00 RLast= 1.15D-01 DXMaxT set to 7.40D-01 ITU= 1 0 -1 -1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00172 0.00237 0.00283 0.01245 0.01349 Eigenvalues --- 0.02681 0.02682 0.02704 0.03615 0.04089 Eigenvalues --- 0.04565 0.05406 0.06601 0.09006 0.10233 Eigenvalues --- 0.12640 0.12985 0.15703 0.15998 0.16000 Eigenvalues --- 0.16000 0.16121 0.18060 0.22001 0.22034 Eigenvalues --- 0.23402 0.27076 0.28519 0.29379 0.36232 Eigenvalues --- 0.37205 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37233 0.37308 0.37821 0.53930 Eigenvalues --- 0.54603 1.33961 RFO step: Lambda=-3.38756967D-04 EMin= 1.71738959D-03 Quartic linear search produced a step of 0.47081. Iteration 1 RMS(Cart)= 0.02648242 RMS(Int)= 0.00026729 Iteration 2 RMS(Cart)= 0.00042737 RMS(Int)= 0.00000467 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000467 ClnCor: largest displacement from symmetrization is 1.09D-11 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92820 0.00017 0.00496 0.00512 0.01008 2.93827 R2 2.87210 -0.00339 -0.00078 -0.00411 -0.00489 2.86721 R3 2.05165 0.00098 0.00005 -0.00010 -0.00006 2.05159 R4 2.04704 -0.00014 -0.00050 -0.00104 -0.00154 2.04550 R5 2.87210 -0.00339 -0.00078 -0.00411 -0.00489 2.86721 R6 2.05165 0.00098 0.00005 -0.00010 -0.00006 2.05159 R7 2.04704 -0.00014 -0.00050 -0.00104 -0.00154 2.04550 R8 2.48588 0.00379 -0.00091 0.00113 0.00021 2.48610 R9 2.02866 0.00159 -0.00029 0.00001 -0.00028 2.02838 R10 2.02506 0.00116 0.00016 0.00016 0.00032 2.02538 R11 2.02827 0.00051 -0.00061 -0.00070 -0.00131 2.02696 R12 2.48588 0.00379 -0.00091 0.00113 0.00021 2.48610 R13 2.02506 0.00116 0.00016 0.00016 0.00032 2.02538 R14 2.02827 0.00051 -0.00061 -0.00070 -0.00131 2.02696 R15 2.02866 0.00159 -0.00029 0.00001 -0.00028 2.02838 A1 1.95079 0.00069 0.00106 0.00017 0.00122 1.95200 A2 1.87608 0.00169 0.00151 0.00059 0.00209 1.87817 A3 1.92183 -0.00086 -0.00154 -0.00223 -0.00377 1.91806 A4 1.88684 0.00064 0.00089 0.00273 0.00360 1.89045 A5 1.91876 -0.00036 -0.00139 -0.00082 -0.00221 1.91654 A6 1.90837 -0.00178 -0.00043 -0.00032 -0.00074 1.90763 A7 1.95079 0.00069 0.00106 0.00017 0.00122 1.95200 A8 1.87608 0.00169 0.00151 0.00059 0.00209 1.87817 A9 1.92183 -0.00086 -0.00154 -0.00223 -0.00377 1.91806 A10 1.88684 0.00064 0.00089 0.00273 0.00360 1.89045 A11 1.91876 -0.00036 -0.00139 -0.00082 -0.00221 1.91654 A12 1.90837 -0.00178 -0.00043 -0.00032 -0.00074 1.90763 A13 2.14880 0.00644 0.00232 0.00369 0.00601 2.15481 A14 2.04417 -0.00571 0.00004 -0.00171 -0.00168 2.04249 A15 2.09002 -0.00072 -0.00236 -0.00187 -0.00423 2.08579 A16 2.10443 0.00318 -0.00041 -0.00009 -0.00050 2.10393 A17 2.10894 0.00227 -0.00093 -0.00050 -0.00144 2.10750 A18 2.06970 -0.00545 0.00138 0.00060 0.00198 2.07168 A19 2.10443 0.00318 -0.00041 -0.00009 -0.00050 2.10393 A20 2.10894 0.00227 -0.00093 -0.00050 -0.00144 2.10750 A21 2.06970 -0.00545 0.00138 0.00060 0.00198 2.07168 A22 2.14880 0.00644 0.00232 0.00369 0.00601 2.15481 A23 2.04417 -0.00571 0.00004 -0.00171 -0.00168 2.04249 A24 2.09002 -0.00072 -0.00236 -0.00187 -0.00423 2.08579 D1 1.13936 -0.00208 -0.01487 0.02141 0.00653 1.14589 D2 -3.07604 0.00016 -0.01225 0.02520 0.01296 -3.06309 D3 -0.99864 -0.00148 -0.01274 0.02392 0.01118 -0.98746 D4 -3.07604 0.00016 -0.01225 0.02520 0.01296 -3.06309 D5 -1.00827 0.00239 -0.00962 0.02900 0.01939 -0.98888 D6 1.06914 0.00076 -0.01011 0.02771 0.01761 1.08674 D7 -0.99864 -0.00148 -0.01274 0.02392 0.01118 -0.98746 D8 1.06914 0.00076 -0.01011 0.02771 0.01761 1.08674 D9 -3.13664 -0.00087 -0.01060 0.02643 0.01583 -3.12082 D10 -2.42556 0.00187 -0.00893 0.04460 0.03568 -2.38988 D11 0.73722 0.00158 -0.00887 0.03835 0.02948 0.76671 D12 1.79627 -0.00100 -0.01195 0.04207 0.03012 1.82639 D13 -1.32414 -0.00129 -0.01189 0.03582 0.02392 -1.30021 D14 -0.28580 0.00098 -0.01115 0.04129 0.03014 -0.25566 D15 2.87698 0.00069 -0.01109 0.03504 0.02395 2.90093 D16 -2.42556 0.00187 -0.00893 0.04460 0.03568 -2.38988 D17 0.73722 0.00158 -0.00887 0.03835 0.02948 0.76671 D18 1.79627 -0.00100 -0.01195 0.04207 0.03012 1.82639 D19 -1.32414 -0.00129 -0.01189 0.03582 0.02392 -1.30021 D20 -0.28580 0.00098 -0.01115 0.04129 0.03014 -0.25566 D21 2.87698 0.00069 -0.01109 0.03504 0.02395 2.90093 D22 -3.11093 -0.00027 -0.00394 -0.00486 -0.00880 -3.11972 D23 0.04718 -0.00095 -0.00620 -0.00569 -0.01189 0.03529 D24 0.00895 -0.00003 -0.00397 0.00155 -0.00242 0.00653 D25 -3.11613 -0.00072 -0.00624 0.00072 -0.00552 -3.12165 D26 -3.11093 -0.00027 -0.00394 -0.00486 -0.00880 -3.11972 D27 0.00895 -0.00003 -0.00397 0.00155 -0.00242 0.00653 D28 0.04718 -0.00095 -0.00620 -0.00569 -0.01189 0.03529 D29 -3.11613 -0.00072 -0.00624 0.00072 -0.00552 -3.12165 Item Value Threshold Converged? Maximum Force 0.006438 0.000450 NO RMS Force 0.002289 0.000300 NO Maximum Displacement 0.068165 0.001800 NO RMS Displacement 0.026625 0.001200 NO Predicted change in Energy=-1.928351D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.558500 0.540815 -1.149348 2 6 0 -0.558500 -0.540815 -1.149348 3 6 0 -1.495126 -0.385018 0.034099 4 6 0 -1.926942 -1.396855 0.755547 5 6 0 1.926942 1.396855 0.755547 6 6 0 1.495126 0.385018 0.034099 7 1 0 1.136062 0.416560 -2.060189 8 1 0 -1.136062 -0.416560 -2.060189 9 1 0 -1.821404 0.609935 0.270201 10 1 0 -2.604267 -1.235118 1.570282 11 1 0 2.604267 1.235118 1.570282 12 1 0 1.821404 -0.609935 0.270201 13 1 0 1.599551 2.397131 0.548711 14 1 0 -1.599551 -2.397131 0.548711 15 1 0 -0.115138 -1.528227 -1.138775 16 1 0 0.115138 1.528227 -1.138775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554867 0.000000 3 C 2.544620 1.517263 0.000000 4 C 3.682473 2.496811 1.315586 0.000000 5 C 2.496811 3.682473 3.925061 4.759962 0.000000 6 C 1.517263 2.544620 3.087809 3.925061 1.315586 7 H 1.085656 2.148892 3.457126 4.538594 3.084614 8 H 2.148892 1.085656 2.125080 3.084614 4.538594 9 H 2.771973 2.221321 1.073374 2.067342 3.860686 10 H 4.533587 3.473270 2.076709 1.071784 5.303105 11 H 3.473270 4.533587 4.667946 5.303105 1.071784 12 H 2.221321 2.771973 3.332522 3.860686 2.067342 13 H 2.722701 4.021456 4.193114 5.183943 1.072622 14 H 4.021456 2.722701 2.079502 1.072622 5.183943 15 H 2.175968 1.082435 2.141712 2.624567 4.039140 16 H 1.082435 2.175968 2.762081 4.039140 2.624567 6 7 8 9 10 6 C 0.000000 7 H 2.125080 0.000000 8 H 3.457126 2.420049 0.000000 9 H 3.332522 3.770241 2.637063 0.000000 10 H 4.667946 5.467945 4.000748 2.388997 0.000000 11 H 2.076709 4.000748 5.467945 4.654850 5.764624 12 H 1.073374 2.637063 3.770241 3.841630 4.654850 13 H 2.079502 3.308148 4.712408 3.869699 5.648799 14 H 4.193114 4.712408 3.308148 3.028073 1.844813 15 H 2.762081 2.489318 1.768359 3.077059 3.690619 16 H 2.141712 1.768359 2.489318 2.564892 4.729718 11 12 13 14 15 11 H 0.000000 12 H 2.388997 0.000000 13 H 1.844813 3.028073 0.000000 14 H 5.648799 3.869699 5.763610 0.000000 15 H 4.729718 2.564892 4.603934 2.409582 0.000000 16 H 3.690619 3.077059 2.409582 4.603934 3.065117 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.263489 0.731421 1.020305 2 6 0 -0.263489 -0.731421 1.020305 3 6 0 0.263489 -1.521254 -0.163142 4 6 0 -0.481468 -2.330772 -0.884590 5 6 0 0.481468 2.330772 -0.884590 6 6 0 -0.263489 1.521254 -0.163142 7 1 0 -0.087161 1.206881 1.931147 8 1 0 0.087161 -1.206881 1.931147 9 1 0 1.304623 -1.409783 -0.399243 10 1 0 -0.055647 -2.881775 -1.699324 11 1 0 0.055647 2.881775 -1.699324 12 1 0 -1.304623 1.409783 -0.399243 13 1 0 1.527914 2.443415 -0.677753 14 1 0 -1.527914 -2.443415 -0.677753 15 1 0 -1.345870 -0.733054 1.009733 16 1 0 1.345870 0.733054 1.009733 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4631402 1.9721049 1.6837355 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.4034245993 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687432. SCF Done: E(RHF) = -231.690029622 A.U. after 10 cycles Convg = 0.7521D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003124397 -0.013472401 0.004794497 2 6 -0.003124397 0.013472401 0.004794497 3 6 0.003676853 -0.006459757 -0.002744144 4 6 0.001496033 0.005337581 -0.000079698 5 6 -0.001496033 -0.005337581 -0.000079698 6 6 -0.003676853 0.006459757 -0.002744144 7 1 -0.000422463 0.003112341 -0.001744364 8 1 0.000422463 -0.003112341 -0.001744364 9 1 0.000152480 0.002579064 -0.002084927 10 1 -0.000619531 -0.004107277 0.001551082 11 1 0.000619531 0.004107277 0.001551082 12 1 -0.000152480 -0.002579064 -0.002084927 13 1 0.002407975 0.002439299 0.002479899 14 1 -0.002407975 -0.002439299 0.002479899 15 1 -0.000488404 -0.000868763 -0.002172345 16 1 0.000488404 0.000868763 -0.002172345 ------------------------------------------------------------------- Cartesian Forces: Max 0.013472401 RMS 0.003952672 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005660639 RMS 0.002114565 Search for a local minimum. Step number 11 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 6 9 10 11 DE= -3.23D-04 DEPred=-1.93D-04 R= 1.68D+00 SS= 1.41D+00 RLast= 1.14D-01 DXNew= 1.2439D+00 3.4144D-01 Trust test= 1.68D+00 RLast= 1.14D-01 DXMaxT set to 7.40D-01 ITU= 1 1 0 -1 -1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00171 0.00237 0.00271 0.01242 0.01366 Eigenvalues --- 0.02681 0.02682 0.02704 0.03396 0.04088 Eigenvalues --- 0.04705 0.05400 0.05781 0.09013 0.10213 Eigenvalues --- 0.12645 0.12981 0.15555 0.15999 0.16000 Eigenvalues --- 0.16000 0.16136 0.19428 0.21673 0.22000 Eigenvalues --- 0.22034 0.24549 0.28355 0.28519 0.34714 Eigenvalues --- 0.37199 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37235 0.37375 0.37772 0.47034 Eigenvalues --- 0.53930 0.86746 RFO step: Lambda=-7.57072166D-04 EMin= 1.71489204D-03 Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.04187922 RMS(Int)= 0.00046180 Iteration 2 RMS(Cart)= 0.00090785 RMS(Int)= 0.00003667 Iteration 3 RMS(Cart)= 0.00000045 RMS(Int)= 0.00003667 ClnCor: largest displacement from symmetrization is 6.34D-11 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93827 -0.00242 0.02015 -0.00434 0.01582 2.95409 R2 2.86721 -0.00263 -0.00978 -0.00556 -0.01535 2.85187 R3 2.05159 0.00088 -0.00011 0.00095 0.00084 2.05243 R4 2.04550 0.00057 -0.00308 0.00307 -0.00001 2.04549 R5 2.86721 -0.00263 -0.00978 -0.00556 -0.01535 2.85187 R6 2.05159 0.00088 -0.00011 0.00095 0.00084 2.05243 R7 2.04550 0.00057 -0.00308 0.00307 -0.00001 2.04549 R8 2.48610 0.00360 0.00043 -0.00169 -0.00126 2.48484 R9 2.02838 0.00189 -0.00056 0.00280 0.00224 2.03062 R10 2.02538 0.00095 0.00064 0.00081 0.00145 2.02683 R11 2.02696 0.00106 -0.00261 0.00200 -0.00061 2.02635 R12 2.48610 0.00360 0.00043 -0.00169 -0.00126 2.48484 R13 2.02538 0.00095 0.00064 0.00081 0.00145 2.02683 R14 2.02696 0.00106 -0.00261 0.00200 -0.00061 2.02635 R15 2.02838 0.00189 -0.00056 0.00280 0.00224 2.03062 A1 1.95200 -0.00005 0.00243 0.00095 0.00330 1.95530 A2 1.87817 0.00144 0.00419 0.00389 0.00795 1.88613 A3 1.91806 -0.00051 -0.00754 -0.00297 -0.01051 1.90755 A4 1.89045 0.00086 0.00721 0.00619 0.01329 1.90374 A5 1.91654 0.00002 -0.00443 0.00330 -0.00112 1.91542 A6 1.90763 -0.00178 -0.00149 -0.01162 -0.01307 1.89456 A7 1.95200 -0.00005 0.00243 0.00095 0.00330 1.95530 A8 1.87817 0.00144 0.00419 0.00389 0.00795 1.88613 A9 1.91806 -0.00051 -0.00754 -0.00297 -0.01051 1.90755 A10 1.89045 0.00086 0.00721 0.00619 0.01329 1.90374 A11 1.91654 0.00002 -0.00443 0.00330 -0.00112 1.91542 A12 1.90763 -0.00178 -0.00149 -0.01162 -0.01307 1.89456 A13 2.15481 0.00518 0.01202 0.00925 0.02125 2.17607 A14 2.04249 -0.00522 -0.00336 -0.01005 -0.01344 2.02905 A15 2.08579 0.00004 -0.00846 0.00074 -0.00775 2.07804 A16 2.10393 0.00311 -0.00100 0.00746 0.00644 2.11037 A17 2.10750 0.00256 -0.00288 0.00791 0.00501 2.11252 A18 2.07168 -0.00566 0.00396 -0.01532 -0.01138 2.06030 A19 2.10393 0.00311 -0.00100 0.00746 0.00644 2.11037 A20 2.10750 0.00256 -0.00288 0.00791 0.00501 2.11252 A21 2.07168 -0.00566 0.00396 -0.01532 -0.01138 2.06030 A22 2.15481 0.00518 0.01202 0.00925 0.02125 2.17607 A23 2.04249 -0.00522 -0.00336 -0.01005 -0.01344 2.02905 A24 2.08579 0.00004 -0.00846 0.00074 -0.00775 2.07804 D1 1.14589 -0.00174 0.01306 -0.06896 -0.05593 1.08996 D2 -3.06309 0.00020 0.02591 -0.05836 -0.03245 -3.09553 D3 -0.98746 -0.00138 0.02235 -0.07172 -0.04939 -1.03685 D4 -3.06309 0.00020 0.02591 -0.05836 -0.03245 -3.09553 D5 -0.98888 0.00214 0.03877 -0.04777 -0.00896 -0.99784 D6 1.08674 0.00056 0.03521 -0.06112 -0.02590 1.06085 D7 -0.98746 -0.00138 0.02235 -0.07172 -0.04939 -1.03685 D8 1.08674 0.00056 0.03521 -0.06112 -0.02590 1.06085 D9 -3.12082 -0.00102 0.03165 -0.07448 -0.04284 3.11953 D10 -2.38988 0.00150 0.07136 -0.01864 0.05276 -2.33711 D11 0.76671 0.00136 0.05897 -0.01335 0.04566 0.81236 D12 1.82639 -0.00080 0.06024 -0.02791 0.03228 1.85867 D13 -1.30021 -0.00094 0.04785 -0.02263 0.02517 -1.27504 D14 -0.25566 0.00083 0.06029 -0.01946 0.04084 -0.21482 D15 2.90093 0.00069 0.04789 -0.01417 0.03373 2.93466 D16 -2.38988 0.00150 0.07136 -0.01864 0.05276 -2.33711 D17 0.76671 0.00136 0.05897 -0.01335 0.04566 0.81236 D18 1.82639 -0.00080 0.06024 -0.02791 0.03228 1.85867 D19 -1.30021 -0.00094 0.04785 -0.02263 0.02517 -1.27504 D20 -0.25566 0.00083 0.06029 -0.01946 0.04084 -0.21482 D21 2.90093 0.00069 0.04789 -0.01417 0.03373 2.93466 D22 -3.11972 -0.00004 -0.01759 0.00193 -0.01567 -3.13539 D23 0.03529 -0.00059 -0.02378 -0.00163 -0.02542 0.00987 D24 0.00653 0.00006 -0.00484 -0.00357 -0.00841 -0.00189 D25 -3.12165 -0.00049 -0.01103 -0.00713 -0.01816 -3.13981 D26 -3.11972 -0.00004 -0.01759 0.00193 -0.01567 -3.13539 D27 0.00653 0.00006 -0.00484 -0.00357 -0.00841 -0.00189 D28 0.03529 -0.00059 -0.02378 -0.00163 -0.02542 0.00987 D29 -3.12165 -0.00049 -0.01103 -0.00713 -0.01816 -3.13981 Item Value Threshold Converged? Maximum Force 0.005661 0.000450 NO RMS Force 0.002115 0.000300 NO Maximum Displacement 0.122466 0.001800 NO RMS Displacement 0.041390 0.001200 NO Predicted change in Energy=-6.579173D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.572667 0.531958 -1.170855 2 6 0 -0.572667 -0.531958 -1.170855 3 6 0 -1.480986 -0.385877 0.025444 4 6 0 -1.887944 -1.381493 0.781850 5 6 0 1.887944 1.381493 0.781850 6 6 0 1.480986 0.385877 0.025444 7 1 0 1.155699 0.399227 -2.077535 8 1 0 -1.155699 -0.399227 -2.077535 9 1 0 -1.811791 0.611027 0.252222 10 1 0 -2.539461 -1.209057 1.616209 11 1 0 2.539461 1.209057 1.616209 12 1 0 1.811791 -0.611027 0.252222 13 1 0 1.576145 2.388458 0.585317 14 1 0 -1.576145 -2.388458 0.585317 15 1 0 -0.139450 -1.523849 -1.182125 16 1 0 0.139450 1.523849 -1.182125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.563236 0.000000 3 C 2.547752 1.509143 0.000000 4 C 3.678173 2.502942 1.314921 0.000000 5 C 2.502942 3.678173 3.878844 4.678827 0.000000 6 C 1.509143 2.547752 3.060863 3.878844 1.314921 7 H 1.086100 2.162504 3.462804 4.539913 3.110805 8 H 2.162504 1.086100 2.128029 3.110805 4.539913 9 H 2.777956 2.206125 1.074559 2.063114 3.816040 10 H 4.525947 3.477710 2.080512 1.072550 5.197020 11 H 3.477710 4.525947 4.608508 5.197020 1.072550 12 H 2.206125 2.777956 3.308248 3.816040 2.063114 13 H 2.745487 4.028692 4.166106 5.123580 1.072298 14 H 4.028692 2.745487 2.081549 1.072298 5.123580 15 H 2.175679 1.082429 2.133757 2.633380 4.050745 16 H 1.082429 2.175679 2.780483 4.050745 2.633380 6 7 8 9 10 6 C 0.000000 7 H 2.128029 0.000000 8 H 3.462804 2.445422 0.000000 9 H 3.308248 3.778706 2.622753 0.000000 10 H 4.608508 5.466674 4.026706 2.388026 0.000000 11 H 2.080512 4.026706 5.466674 4.599076 5.625187 12 H 1.074559 2.622753 3.778706 3.824103 4.599076 13 H 2.081549 3.350312 4.724927 3.840355 5.562650 14 H 4.166106 4.724927 3.350312 3.027109 1.838941 15 H 2.780483 2.485436 1.760481 3.067860 3.699975 16 H 2.133757 1.760481 2.485436 2.588037 4.740887 11 12 13 14 15 11 H 0.000000 12 H 2.388026 0.000000 13 H 1.838941 3.027109 0.000000 14 H 5.562650 3.840355 5.723274 0.000000 15 H 4.740887 2.588037 4.623123 2.436286 0.000000 16 H 3.699975 3.067860 2.436286 4.623123 3.060433 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.251995 0.739882 1.040973 2 6 0 -0.251995 -0.739882 1.040973 3 6 0 0.251995 -1.509542 -0.155325 4 6 0 -0.490920 -2.287324 -0.911732 5 6 0 0.490920 2.287324 -0.911732 6 6 0 -0.251995 1.509542 -0.155325 7 1 0 -0.107079 1.218013 1.947653 8 1 0 0.107079 -1.218013 1.947653 9 1 0 1.297115 -1.404790 -0.382103 10 1 0 -0.067652 -2.811780 -1.746091 11 1 0 0.067652 2.811780 -1.746091 12 1 0 -1.297115 1.404790 -0.382103 13 1 0 1.537470 2.413535 -0.715198 14 1 0 -1.537470 -2.413535 -0.715198 15 1 0 -1.334326 -0.749091 1.052243 16 1 0 1.334326 0.749091 1.052243 --------------------------------------------------------------------- Rotational constants (GHZ): 6.2595465 2.0233160 1.7027180 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.7022231704 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687432. SCF Done: E(RHF) = -231.690851446 A.U. after 10 cycles Convg = 0.8972D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003604785 -0.008546905 0.001757133 2 6 0.003604785 0.008546905 0.001757133 3 6 0.000575429 -0.000211387 0.000166636 4 6 0.001009055 0.002602122 -0.000822255 5 6 -0.001009055 -0.002602122 -0.000822255 6 6 -0.000575429 0.000211387 0.000166636 7 1 -0.000493989 0.001204659 -0.000953339 8 1 0.000493989 -0.001204659 -0.000953339 9 1 0.000337732 0.002086362 -0.001374126 10 1 -0.000449427 -0.002918484 0.000612027 11 1 0.000449427 0.002918484 0.000612027 12 1 -0.000337732 -0.002086362 -0.001374126 13 1 0.000925163 0.002428782 0.002296082 14 1 -0.000925163 -0.002428782 0.002296082 15 1 -0.000221005 -0.001490440 -0.001682158 16 1 0.000221005 0.001490440 -0.001682158 ------------------------------------------------------------------- Cartesian Forces: Max 0.008546905 RMS 0.002355673 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006632777 RMS 0.001552117 Search for a local minimum. Step number 12 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 6 9 10 11 12 DE= -8.22D-04 DEPred=-6.58D-04 R= 1.25D+00 SS= 1.41D+00 RLast= 1.96D-01 DXNew= 1.2439D+00 5.8662D-01 Trust test= 1.25D+00 RLast= 1.96D-01 DXMaxT set to 7.40D-01 ITU= 1 1 1 0 -1 -1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00165 0.00237 0.00264 0.01245 0.01366 Eigenvalues --- 0.02681 0.02681 0.02704 0.03519 0.04055 Eigenvalues --- 0.04755 0.05375 0.05394 0.09050 0.10227 Eigenvalues --- 0.12676 0.13008 0.15444 0.16000 0.16000 Eigenvalues --- 0.16000 0.16133 0.18244 0.20810 0.22000 Eigenvalues --- 0.22006 0.24193 0.28158 0.28519 0.34908 Eigenvalues --- 0.37199 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37237 0.37384 0.37415 0.48041 Eigenvalues --- 0.53930 0.86432 RFO step: Lambda=-4.60026318D-04 EMin= 1.65031592D-03 Quartic linear search produced a step of 0.42879. Iteration 1 RMS(Cart)= 0.07698216 RMS(Int)= 0.00175517 Iteration 2 RMS(Cart)= 0.00268681 RMS(Int)= 0.00001881 Iteration 3 RMS(Cart)= 0.00000249 RMS(Int)= 0.00001867 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001867 ClnCor: largest displacement from symmetrization is 9.34D-11 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95409 -0.00663 0.00678 -0.00293 0.00385 2.95794 R2 2.85187 0.00028 -0.00658 0.00162 -0.00496 2.84691 R3 2.05243 0.00038 0.00036 0.00071 0.00107 2.05350 R4 2.04549 0.00129 0.00000 0.00025 0.00025 2.04574 R5 2.85187 0.00028 -0.00658 0.00162 -0.00496 2.84691 R6 2.05243 0.00038 0.00036 0.00071 0.00107 2.05350 R7 2.04549 0.00129 0.00000 0.00025 0.00025 2.04574 R8 2.48484 0.00339 -0.00054 0.00004 -0.00050 2.48434 R9 2.03062 0.00154 0.00096 0.00006 0.00102 2.03164 R10 2.02683 0.00028 0.00062 -0.00001 0.00062 2.02744 R11 2.02635 0.00159 -0.00026 0.00053 0.00027 2.02662 R12 2.48484 0.00339 -0.00054 0.00004 -0.00050 2.48434 R13 2.02683 0.00028 0.00062 -0.00001 0.00062 2.02744 R14 2.02635 0.00159 -0.00026 0.00053 0.00027 2.02662 R15 2.03062 0.00154 0.00096 0.00006 0.00102 2.03164 A1 1.95530 -0.00128 0.00141 -0.00068 0.00069 1.95599 A2 1.88613 0.00065 0.00341 0.00040 0.00374 1.88987 A3 1.90755 0.00036 -0.00451 0.00215 -0.00236 1.90519 A4 1.90374 0.00083 0.00570 -0.00004 0.00560 1.90934 A5 1.91542 0.00060 -0.00048 -0.00106 -0.00154 1.91388 A6 1.89456 -0.00117 -0.00560 -0.00075 -0.00633 1.88823 A7 1.95530 -0.00128 0.00141 -0.00068 0.00069 1.95599 A8 1.88613 0.00065 0.00341 0.00040 0.00374 1.88987 A9 1.90755 0.00036 -0.00451 0.00215 -0.00236 1.90519 A10 1.90374 0.00083 0.00570 -0.00004 0.00560 1.90934 A11 1.91542 0.00060 -0.00048 -0.00106 -0.00154 1.91388 A12 1.89456 -0.00117 -0.00560 -0.00075 -0.00633 1.88823 A13 2.17607 0.00080 0.00911 -0.00206 0.00705 2.18312 A14 2.02905 -0.00241 -0.00576 -0.00093 -0.00669 2.02236 A15 2.07804 0.00161 -0.00332 0.00298 -0.00034 2.07770 A16 2.11037 0.00196 0.00276 0.00153 0.00429 2.11465 A17 2.11252 0.00213 0.00215 0.00080 0.00294 2.11546 A18 2.06030 -0.00408 -0.00488 -0.00234 -0.00722 2.05308 A19 2.11037 0.00196 0.00276 0.00153 0.00429 2.11465 A20 2.11252 0.00213 0.00215 0.00080 0.00294 2.11546 A21 2.06030 -0.00408 -0.00488 -0.00234 -0.00722 2.05308 A22 2.17607 0.00080 0.00911 -0.00206 0.00705 2.18312 A23 2.02905 -0.00241 -0.00576 -0.00093 -0.00669 2.02236 A24 2.07804 0.00161 -0.00332 0.00298 -0.00034 2.07770 D1 1.08996 -0.00039 -0.02398 0.00322 -0.02079 1.06917 D2 -3.09553 0.00028 -0.01391 0.00300 -0.01091 -3.10644 D3 -1.03685 -0.00055 -0.02118 0.00352 -0.01766 -1.05451 D4 -3.09553 0.00028 -0.01391 0.00300 -0.01091 -3.10644 D5 -0.99784 0.00095 -0.00384 0.00279 -0.00103 -0.99887 D6 1.06085 0.00012 -0.01110 0.00331 -0.00779 1.05306 D7 -1.03685 -0.00055 -0.02118 0.00352 -0.01766 -1.05451 D8 1.06085 0.00012 -0.01110 0.00331 -0.00779 1.05306 D9 3.11953 -0.00071 -0.01837 0.00383 -0.01454 3.10499 D10 -2.33711 0.00058 0.02262 0.07921 0.10185 -2.23527 D11 0.81236 0.00055 0.01958 0.07969 0.09929 0.91165 D12 1.85867 0.00003 0.01384 0.07917 0.09298 1.95165 D13 -1.27504 0.00000 0.01079 0.07965 0.09042 -1.18461 D14 -0.21482 0.00060 0.01751 0.08073 0.09825 -0.11657 D15 2.93466 0.00057 0.01446 0.08122 0.09569 3.03035 D16 -2.33711 0.00058 0.02262 0.07921 0.10185 -2.23527 D17 0.81236 0.00055 0.01958 0.07969 0.09929 0.91165 D18 1.85867 0.00003 0.01384 0.07917 0.09298 1.95165 D19 -1.27504 0.00000 0.01079 0.07965 0.09042 -1.18461 D20 -0.21482 0.00060 0.01751 0.08073 0.09825 -0.11657 D21 2.93466 0.00057 0.01446 0.08122 0.09569 3.03035 D22 -3.13539 0.00031 -0.00672 0.00493 -0.00179 -3.13718 D23 0.00987 0.00027 -0.01090 0.00551 -0.00539 0.00448 D24 -0.00189 0.00033 -0.00361 0.00442 0.00082 -0.00107 D25 -3.13981 0.00028 -0.00779 0.00500 -0.00278 3.14059 D26 -3.13539 0.00031 -0.00672 0.00493 -0.00179 -3.13718 D27 -0.00189 0.00033 -0.00361 0.00442 0.00082 -0.00107 D28 0.00987 0.00027 -0.01090 0.00551 -0.00539 0.00448 D29 -3.13981 0.00028 -0.00779 0.00500 -0.00278 3.14059 Item Value Threshold Converged? Maximum Force 0.006633 0.000450 NO RMS Force 0.001552 0.000300 NO Maximum Displacement 0.213887 0.001800 NO RMS Displacement 0.077325 0.001200 NO Predicted change in Energy=-3.283488D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.585251 0.519618 -1.197425 2 6 0 -0.585251 -0.519618 -1.197425 3 6 0 -1.480802 -0.363528 0.003920 4 6 0 -1.821549 -1.333333 0.823486 5 6 0 1.821549 1.333333 0.823486 6 6 0 1.480802 0.363528 0.003920 7 1 0 1.168250 0.376402 -2.103210 8 1 0 -1.168250 -0.376402 -2.103210 9 1 0 -1.861292 0.626456 0.179969 10 1 0 -2.468453 -1.151747 1.659910 11 1 0 2.468453 1.151747 1.659910 12 1 0 1.861292 -0.626456 0.179969 13 1 0 1.462961 2.333812 0.680018 14 1 0 -1.462961 -2.333812 0.680018 15 1 0 -0.172119 -1.520072 -1.216140 16 1 0 0.172119 1.520072 -1.216140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.565275 0.000000 3 C 2.547891 1.506520 0.000000 4 C 3.648314 2.504924 1.314656 0.000000 5 C 2.504924 3.648314 3.802177 4.514784 0.000000 6 C 1.506520 2.547891 3.049543 3.802177 1.314656 7 H 1.086667 2.167502 3.464819 4.519695 3.147709 8 H 2.167502 1.086667 2.130223 3.147709 4.519695 9 H 2.809662 2.199768 1.075097 2.063121 3.804880 10 H 4.503658 3.480000 2.083038 1.072876 5.027857 11 H 3.480000 4.503658 4.542574 5.027857 1.072876 12 H 2.199768 2.809662 3.357040 3.804880 2.063121 13 H 2.754354 3.982716 4.049505 4.925093 1.072439 14 H 3.982716 2.754354 2.083134 1.072439 4.925093 15 H 2.175844 1.082561 2.130444 2.629746 4.034441 16 H 1.082561 2.175844 2.787229 4.034441 2.629746 6 7 8 9 10 6 C 0.000000 7 H 2.130223 0.000000 8 H 3.464819 2.454779 0.000000 9 H 3.357040 3.801784 2.588231 0.000000 10 H 4.542574 5.451781 4.056201 2.391835 0.000000 11 H 2.083038 4.056201 5.451781 4.605741 5.447855 12 H 1.075097 2.588231 3.801784 3.927776 4.605741 13 H 2.083134 3.415358 4.692003 3.770381 5.344654 14 H 4.049505 4.692003 3.415358 3.028515 1.835342 15 H 2.787229 2.485980 1.757029 3.067574 3.698713 16 H 2.130444 1.757029 2.485980 2.623439 4.731057 11 12 13 14 15 11 H 0.000000 12 H 2.391835 0.000000 13 H 1.835342 3.028515 0.000000 14 H 5.344654 3.770381 5.508877 0.000000 15 H 4.731057 2.623439 4.595794 2.433899 0.000000 16 H 3.698713 3.067574 2.433899 4.595794 3.059572 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.247763 0.742385 1.066139 2 6 0 -0.247763 -0.742385 1.066139 3 6 0 0.247763 -1.504507 -0.135205 4 6 0 -0.510058 -2.199014 -0.954771 5 6 0 0.510058 2.199014 -0.954771 6 6 0 -0.247763 1.504507 -0.135205 7 1 0 -0.113076 1.222170 1.971925 8 1 0 0.113076 -1.222170 1.971925 9 1 0 1.307621 -1.465258 -0.311255 10 1 0 -0.088819 -2.722479 -1.791195 11 1 0 0.088819 2.722479 -1.791195 12 1 0 -1.307621 1.465258 -0.311255 13 1 0 1.570957 2.262526 -0.811304 14 1 0 -1.570957 -2.262526 -0.811304 15 1 0 -1.330079 -0.755734 1.084855 16 1 0 1.330079 0.755734 1.084855 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9375822 2.1183281 1.7484238 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.2835574417 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687432. SCF Done: E(RHF) = -231.691281370 A.U. after 10 cycles Convg = 0.8064D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005313234 -0.005521751 0.000884333 2 6 0.005313234 0.005521751 0.000884333 3 6 -0.000596151 0.001846204 0.000325275 4 6 0.000483657 0.001309619 -0.001047303 5 6 -0.000483657 -0.001309619 -0.001047303 6 6 0.000596151 -0.001846204 0.000325275 7 1 -0.000579022 0.000510963 -0.000293384 8 1 0.000579022 -0.000510963 -0.000293384 9 1 0.000272479 0.001763127 -0.000953327 10 1 -0.000010032 -0.002137408 0.000506370 11 1 0.000010032 0.002137408 0.000506370 12 1 -0.000272479 -0.001763127 -0.000953327 13 1 0.000434878 0.002099242 0.001922235 14 1 -0.000434878 -0.002099242 0.001922235 15 1 0.000139243 -0.001552018 -0.001344198 16 1 -0.000139243 0.001552018 -0.001344198 ------------------------------------------------------------------- Cartesian Forces: Max 0.005521751 RMS 0.001920751 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007046637 RMS 0.001386211 Search for a local minimum. Step number 13 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 11 12 13 DE= -4.30D-04 DEPred=-3.28D-04 R= 1.31D+00 SS= 1.41D+00 RLast= 3.38D-01 DXNew= 1.2439D+00 1.0131D+00 Trust test= 1.31D+00 RLast= 3.38D-01 DXMaxT set to 1.01D+00 ITU= 1 1 1 1 0 -1 -1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00184 0.00237 0.00281 0.01249 0.01363 Eigenvalues --- 0.02681 0.02681 0.02706 0.03498 0.04039 Eigenvalues --- 0.04835 0.05007 0.05363 0.09065 0.10216 Eigenvalues --- 0.12687 0.12890 0.13686 0.15982 0.16000 Eigenvalues --- 0.16000 0.16000 0.16138 0.21636 0.21992 Eigenvalues --- 0.22000 0.23859 0.28176 0.28519 0.34971 Eigenvalues --- 0.37144 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37251 0.37281 0.37389 0.49524 Eigenvalues --- 0.53930 0.78201 RFO step: Lambda=-2.62826072D-04 EMin= 1.83899001D-03 Quartic linear search produced a step of 0.56069. Iteration 1 RMS(Cart)= 0.03580595 RMS(Int)= 0.00047013 Iteration 2 RMS(Cart)= 0.00070854 RMS(Int)= 0.00000978 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000977 ClnCor: largest displacement from symmetrization is 1.14D-10 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95794 -0.00705 0.00216 -0.01123 -0.00907 2.94887 R2 2.84691 0.00084 -0.00278 0.00106 -0.00172 2.84520 R3 2.05350 -0.00013 0.00060 -0.00020 0.00040 2.05390 R4 2.04574 0.00151 0.00014 0.00231 0.00245 2.04819 R5 2.84691 0.00084 -0.00278 0.00106 -0.00172 2.84520 R6 2.05350 -0.00013 0.00060 -0.00020 0.00040 2.05390 R7 2.04574 0.00151 0.00014 0.00231 0.00245 2.04819 R8 2.48434 0.00301 -0.00028 0.00126 0.00098 2.48532 R9 2.03164 0.00137 0.00057 0.00191 0.00248 2.03412 R10 2.02744 0.00004 0.00035 0.00047 0.00082 2.02826 R11 2.02662 0.00156 0.00015 0.00203 0.00218 2.02879 R12 2.48434 0.00301 -0.00028 0.00126 0.00098 2.48532 R13 2.02744 0.00004 0.00035 0.00047 0.00082 2.02826 R14 2.02662 0.00156 0.00015 0.00203 0.00218 2.02879 R15 2.03164 0.00137 0.00057 0.00191 0.00248 2.03412 A1 1.95599 -0.00124 0.00039 0.00114 0.00151 1.95749 A2 1.88987 0.00018 0.00210 0.00102 0.00310 1.89297 A3 1.90519 0.00046 -0.00132 0.00078 -0.00054 1.90465 A4 1.90934 0.00054 0.00314 0.00041 0.00354 1.91288 A5 1.91388 0.00082 -0.00086 0.00351 0.00265 1.91653 A6 1.88823 -0.00076 -0.00355 -0.00723 -0.01077 1.87746 A7 1.95599 -0.00124 0.00039 0.00114 0.00151 1.95749 A8 1.88987 0.00018 0.00210 0.00102 0.00310 1.89297 A9 1.90519 0.00046 -0.00132 0.00078 -0.00054 1.90465 A10 1.90934 0.00054 0.00314 0.00041 0.00354 1.91288 A11 1.91388 0.00082 -0.00086 0.00351 0.00265 1.91653 A12 1.88823 -0.00076 -0.00355 -0.00723 -0.01077 1.87746 A13 2.18312 -0.00064 0.00395 0.00107 0.00501 2.18813 A14 2.02236 -0.00119 -0.00375 -0.00535 -0.00911 2.01325 A15 2.07770 0.00183 -0.00019 0.00430 0.00410 2.08180 A16 2.11465 0.00134 0.00240 0.00598 0.00839 2.12304 A17 2.11546 0.00176 0.00165 0.00637 0.00802 2.12347 A18 2.05308 -0.00310 -0.00405 -0.01235 -0.01641 2.03667 A19 2.11465 0.00134 0.00240 0.00598 0.00839 2.12304 A20 2.11546 0.00176 0.00165 0.00637 0.00802 2.12347 A21 2.05308 -0.00310 -0.00405 -0.01235 -0.01641 2.03667 A22 2.18312 -0.00064 0.00395 0.00107 0.00501 2.18813 A23 2.02236 -0.00119 -0.00375 -0.00535 -0.00911 2.01325 A24 2.07770 0.00183 -0.00019 0.00430 0.00410 2.08180 D1 1.06917 0.00041 -0.01165 0.01631 0.00465 1.07382 D2 -3.10644 0.00042 -0.00612 0.01822 0.01211 -3.09434 D3 -1.05451 -0.00013 -0.00990 0.01059 0.00068 -1.05383 D4 -3.10644 0.00042 -0.00612 0.01822 0.01211 -3.09434 D5 -0.99887 0.00043 -0.00058 0.02013 0.01956 -0.97931 D6 1.05306 -0.00012 -0.00437 0.01250 0.00814 1.06120 D7 -1.05451 -0.00013 -0.00990 0.01059 0.00068 -1.05383 D8 1.05306 -0.00012 -0.00437 0.01250 0.00814 1.06120 D9 3.10499 -0.00067 -0.00815 0.00487 -0.00328 3.10170 D10 -2.23527 0.00002 0.05710 -0.01235 0.04475 -2.19052 D11 0.91165 -0.00004 0.05567 -0.01778 0.03791 0.94956 D12 1.95165 0.00023 0.05213 -0.01464 0.03748 1.98913 D13 -1.18461 0.00017 0.05070 -0.02006 0.03064 -1.15397 D14 -0.11657 0.00035 0.05509 -0.00817 0.04691 -0.06966 D15 3.03035 0.00029 0.05365 -0.01360 0.04007 3.07041 D16 -2.23527 0.00002 0.05710 -0.01235 0.04475 -2.19052 D17 0.91165 -0.00004 0.05567 -0.01778 0.03791 0.94956 D18 1.95165 0.00023 0.05213 -0.01464 0.03748 1.98913 D19 -1.18461 0.00017 0.05070 -0.02006 0.03064 -1.15397 D20 -0.11657 0.00035 0.05509 -0.00817 0.04691 -0.06966 D21 3.03035 0.00029 0.05365 -0.01360 0.04007 3.07041 D22 -3.13718 0.00011 -0.00100 -0.00359 -0.00461 3.14140 D23 0.00448 0.00026 -0.00302 -0.00164 -0.00468 -0.00020 D24 -0.00107 0.00016 0.00046 0.00197 0.00244 0.00138 D25 3.14059 0.00031 -0.00156 0.00392 0.00237 -3.14023 D26 -3.13718 0.00011 -0.00100 -0.00359 -0.00461 3.14140 D27 -0.00107 0.00016 0.00046 0.00197 0.00244 0.00138 D28 0.00448 0.00026 -0.00302 -0.00164 -0.00468 -0.00020 D29 3.14059 0.00031 -0.00156 0.00392 0.00237 -3.14023 Item Value Threshold Converged? Maximum Force 0.007047 0.000450 NO RMS Force 0.001386 0.000300 NO Maximum Displacement 0.101672 0.001800 NO RMS Displacement 0.036063 0.001200 NO Predicted change in Energy=-2.012489D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.586031 0.515110 -1.207044 2 6 0 -0.586031 -0.515110 -1.207044 3 6 0 -1.483384 -0.354273 -0.008813 4 6 0 -1.795845 -1.307484 0.841738 5 6 0 1.795845 1.307484 0.841738 6 6 0 1.483384 0.354273 -0.008813 7 1 0 1.164625 0.378116 -2.116861 8 1 0 -1.164625 -0.378116 -2.116861 9 1 0 -1.885055 0.633703 0.136866 10 1 0 -2.443248 -1.125685 1.678286 11 1 0 2.443248 1.125685 1.678286 12 1 0 1.885055 -0.633703 0.136866 13 1 0 1.416125 2.305865 0.733821 14 1 0 -1.416125 -2.305865 0.733821 15 1 0 -0.176878 -1.518563 -1.227466 16 1 0 0.176878 1.518563 -1.227466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.560475 0.000000 3 C 2.544418 1.505613 0.000000 4 C 3.632174 2.507791 1.315173 0.000000 5 C 2.507791 3.632174 3.773356 4.442780 0.000000 6 C 1.505613 2.544418 3.050206 3.773356 1.315173 7 H 1.086879 2.165737 3.462978 4.512088 3.164723 8 H 2.165737 1.086879 2.132145 3.164723 4.512088 9 H 2.815390 2.193930 1.076410 2.067126 3.807867 10 H 4.493759 3.485281 2.088712 1.073310 4.958834 11 H 3.485281 4.493759 4.522723 4.958834 1.073310 12 H 2.193930 2.815390 3.383148 3.807867 2.067126 13 H 2.768179 3.966546 4.004372 4.835772 1.073591 14 H 3.966546 2.768179 2.089196 1.073591 4.835772 15 H 2.172158 1.083854 2.132521 2.635757 4.019923 16 H 1.083854 2.172158 2.783721 4.019923 2.635757 6 7 8 9 10 6 C 0.000000 7 H 2.132145 0.000000 8 H 3.462978 2.448938 0.000000 9 H 3.383148 3.800679 2.573341 0.000000 10 H 4.522723 5.448056 4.073926 2.404787 0.000000 11 H 2.088712 4.073926 5.448056 4.620848 5.380197 12 H 1.076410 2.573341 3.800679 3.977442 4.620848 13 H 2.089196 3.450486 4.689394 3.748369 5.249982 14 H 4.004372 4.689394 3.450486 3.036002 1.827518 15 H 2.783721 2.487578 1.751367 3.067820 3.705966 16 H 2.132521 1.751367 2.487578 2.626013 4.722341 11 12 13 14 15 11 H 0.000000 12 H 2.404787 0.000000 13 H 1.827518 3.036002 0.000000 14 H 5.249982 3.748369 5.411995 0.000000 15 H 4.722341 2.626013 4.583727 2.449944 0.000000 16 H 3.705966 3.067820 2.449944 4.583727 3.057658 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.247923 0.739801 1.074867 2 6 0 -0.247923 -0.739801 1.074867 3 6 0 0.247923 -1.504817 -0.123364 4 6 0 -0.509864 -2.162085 -0.973915 5 6 0 0.509864 2.162085 -0.973915 6 6 0 -0.247923 1.504817 -0.123364 7 1 0 -0.102479 1.220173 1.984684 8 1 0 0.102479 -1.220173 1.984684 9 1 0 1.314358 -1.492473 -0.269043 10 1 0 -0.091503 -2.688542 -1.810463 11 1 0 0.091503 2.688542 -1.810463 12 1 0 -1.314358 1.492473 -0.269043 13 1 0 1.577390 2.198696 -0.865998 14 1 0 -1.577390 -2.198696 -0.865998 15 1 0 -1.331524 -0.751240 1.095289 16 1 0 1.331524 0.751240 1.095289 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8099595 2.1605337 1.7677598 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.5185312937 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687432. SCF Done: E(RHF) = -231.691534203 A.U. after 11 cycles Convg = 0.1643D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004858094 -0.001048796 -0.000273446 2 6 0.004858094 0.001048796 -0.000273446 3 6 -0.001015121 0.002669561 0.000952996 4 6 0.000243629 -0.000139499 -0.000674509 5 6 -0.000243629 0.000139499 -0.000674509 6 6 0.001015121 -0.002669561 0.000952996 7 1 -0.000238054 -0.000359985 0.000133291 8 1 0.000238054 0.000359985 0.000133291 9 1 0.000014440 0.000600318 -0.000329177 10 1 0.000050863 -0.000598874 -0.000041121 11 1 -0.000050863 0.000598874 -0.000041121 12 1 -0.000014440 -0.000600318 -0.000329177 13 1 -0.000126245 0.000896404 0.000690880 14 1 0.000126245 -0.000896404 0.000690880 15 1 0.000052770 -0.000970361 -0.000458914 16 1 -0.000052770 0.000970361 -0.000458914 ------------------------------------------------------------------- Cartesian Forces: Max 0.004858094 RMS 0.001256027 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004800657 RMS 0.000835949 Search for a local minimum. Step number 14 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 12 13 14 DE= -2.53D-04 DEPred=-2.01D-04 R= 1.26D+00 SS= 1.41D+00 RLast= 1.47D-01 DXNew= 1.7038D+00 4.4097D-01 Trust test= 1.26D+00 RLast= 1.47D-01 DXMaxT set to 1.01D+00 ITU= 1 1 1 1 1 0 -1 -1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00160 0.00237 0.00286 0.01256 0.01394 Eigenvalues --- 0.02681 0.02681 0.02707 0.03493 0.04004 Eigenvalues --- 0.04843 0.05346 0.05646 0.09096 0.10113 Eigenvalues --- 0.12711 0.12967 0.13942 0.15846 0.16000 Eigenvalues --- 0.16000 0.16000 0.16161 0.21968 0.22000 Eigenvalues --- 0.22217 0.23957 0.28106 0.28519 0.34720 Eigenvalues --- 0.37109 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37278 0.37415 0.46457 Eigenvalues --- 0.53930 0.67283 RFO step: Lambda=-1.25851041D-04 EMin= 1.59894753D-03 Quartic linear search produced a step of 0.39148. Iteration 1 RMS(Cart)= 0.03941412 RMS(Int)= 0.00067318 Iteration 2 RMS(Cart)= 0.00088763 RMS(Int)= 0.00000355 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000354 ClnCor: largest displacement from symmetrization is 1.27D-10 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94887 -0.00480 -0.00355 -0.00672 -0.01028 2.93859 R2 2.84520 0.00100 -0.00067 0.00247 0.00180 2.84699 R3 2.05390 -0.00019 0.00016 0.00009 0.00024 2.05415 R4 2.04819 0.00093 0.00096 0.00033 0.00128 2.04947 R5 2.84520 0.00100 -0.00067 0.00247 0.00180 2.84699 R6 2.05390 -0.00019 0.00016 0.00009 0.00024 2.05415 R7 2.04819 0.00093 0.00096 0.00033 0.00128 2.04947 R8 2.48532 0.00107 0.00038 -0.00014 0.00025 2.48556 R9 2.03412 0.00050 0.00097 -0.00035 0.00062 2.03474 R10 2.02826 -0.00016 0.00032 -0.00023 0.00010 2.02836 R11 2.02879 0.00081 0.00085 0.00027 0.00112 2.02991 R12 2.48532 0.00107 0.00038 -0.00014 0.00025 2.48556 R13 2.02826 -0.00016 0.00032 -0.00023 0.00010 2.02836 R14 2.02879 0.00081 0.00085 0.00027 0.00112 2.02991 R15 2.03412 0.00050 0.00097 -0.00035 0.00062 2.03474 A1 1.95749 -0.00102 0.00059 -0.00152 -0.00094 1.95655 A2 1.89297 -0.00010 0.00121 -0.00172 -0.00052 1.89245 A3 1.90465 0.00059 -0.00021 0.00499 0.00477 1.90942 A4 1.91288 0.00021 0.00138 -0.00406 -0.00268 1.91019 A5 1.91653 0.00053 0.00104 0.00022 0.00125 1.91778 A6 1.87746 -0.00019 -0.00422 0.00226 -0.00195 1.87551 A7 1.95749 -0.00102 0.00059 -0.00152 -0.00094 1.95655 A8 1.89297 -0.00010 0.00121 -0.00172 -0.00052 1.89245 A9 1.90465 0.00059 -0.00021 0.00499 0.00477 1.90942 A10 1.91288 0.00021 0.00138 -0.00406 -0.00268 1.91019 A11 1.91653 0.00053 0.00104 0.00022 0.00125 1.91778 A12 1.87746 -0.00019 -0.00422 0.00226 -0.00195 1.87551 A13 2.18813 -0.00159 0.00196 -0.00519 -0.00323 2.18490 A14 2.01325 0.00032 -0.00356 0.00229 -0.00128 2.01197 A15 2.08180 0.00127 0.00161 0.00291 0.00451 2.08631 A16 2.12304 0.00025 0.00328 -0.00048 0.00280 2.12584 A17 2.12347 0.00064 0.00314 -0.00062 0.00252 2.12599 A18 2.03667 -0.00089 -0.00642 0.00110 -0.00532 2.03135 A19 2.12304 0.00025 0.00328 -0.00048 0.00280 2.12584 A20 2.12347 0.00064 0.00314 -0.00062 0.00252 2.12599 A21 2.03667 -0.00089 -0.00642 0.00110 -0.00532 2.03135 A22 2.18813 -0.00159 0.00196 -0.00519 -0.00323 2.18490 A23 2.01325 0.00032 -0.00356 0.00229 -0.00128 2.01197 A24 2.08180 0.00127 0.00161 0.00291 0.00451 2.08631 D1 1.07382 0.00065 0.00182 0.02173 0.02355 1.09737 D2 -3.09434 0.00020 0.00474 0.01451 0.01925 -3.07509 D3 -1.05383 0.00024 0.00027 0.01899 0.01926 -1.03457 D4 -3.09434 0.00020 0.00474 0.01451 0.01925 -3.07509 D5 -0.97931 -0.00025 0.00766 0.00728 0.01494 -0.96437 D6 1.06120 -0.00021 0.00319 0.01177 0.01495 1.07615 D7 -1.05383 0.00024 0.00027 0.01899 0.01926 -1.03457 D8 1.06120 -0.00021 0.00319 0.01177 0.01495 1.07615 D9 3.10170 -0.00016 -0.00129 0.01625 0.01496 3.11667 D10 -2.19052 -0.00033 0.01752 0.02218 0.03970 -2.15082 D11 0.94956 -0.00025 0.01484 0.03091 0.04575 0.99531 D12 1.98913 0.00032 0.01467 0.02811 0.04278 2.03192 D13 -1.15397 0.00040 0.01200 0.03684 0.04883 -1.10514 D14 -0.06966 0.00011 0.01836 0.02765 0.04602 -0.02365 D15 3.07041 0.00018 0.01569 0.03638 0.05207 3.12248 D16 -2.19052 -0.00033 0.01752 0.02218 0.03970 -2.15082 D17 0.94956 -0.00025 0.01484 0.03091 0.04575 0.99531 D18 1.98913 0.00032 0.01467 0.02811 0.04278 2.03192 D19 -1.15397 0.00040 0.01200 0.03684 0.04883 -1.10514 D20 -0.06966 0.00011 0.01836 0.02765 0.04602 -0.02365 D21 3.07041 0.00018 0.01569 0.03638 0.05207 3.12248 D22 3.14140 0.00015 -0.00180 0.00651 0.00471 -3.13708 D23 -0.00020 0.00027 -0.00183 0.00455 0.00272 0.00251 D24 0.00138 0.00007 0.00096 -0.00253 -0.00157 -0.00020 D25 -3.14023 0.00020 0.00093 -0.00449 -0.00357 3.13939 D26 3.14140 0.00015 -0.00180 0.00651 0.00471 -3.13708 D27 0.00138 0.00007 0.00096 -0.00253 -0.00157 -0.00020 D28 -0.00020 0.00027 -0.00183 0.00455 0.00272 0.00251 D29 -3.14023 0.00020 0.00093 -0.00449 -0.00357 3.13939 Item Value Threshold Converged? Maximum Force 0.004801 0.000450 NO RMS Force 0.000836 0.000300 NO Maximum Displacement 0.107619 0.001800 NO RMS Displacement 0.039618 0.001200 NO Predicted change in Energy=-8.599200D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.583753 0.513583 -1.212171 2 6 0 -0.583753 -0.513583 -1.212171 3 6 0 -1.490240 -0.341421 -0.021216 4 6 0 -1.772960 -1.278164 0.857764 5 6 0 1.772960 1.278164 0.857764 6 6 0 1.490240 0.341421 -0.021216 7 1 0 1.157634 0.381539 -2.125850 8 1 0 -1.157634 -0.381539 -2.125850 9 1 0 -1.927301 0.636729 0.086328 10 1 0 -2.431098 -1.096589 1.686008 11 1 0 2.431098 1.096589 1.686008 12 1 0 1.927301 -0.636729 0.086328 13 1 0 1.359175 2.266747 0.784585 14 1 0 -1.359175 -2.266747 0.784585 15 1 0 -0.178599 -1.519516 -1.224921 16 1 0 0.178599 1.519516 -1.224921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.555037 0.000000 3 C 2.539853 1.506563 0.000000 4 C 3.612352 2.506677 1.315303 0.000000 5 C 2.506677 3.612352 3.747550 4.371311 0.000000 6 C 1.506563 2.539853 3.057701 3.747550 1.315303 7 H 1.087007 2.160667 3.458814 4.499439 3.175613 8 H 2.160667 1.087007 2.131132 3.175613 4.499439 9 H 2.829604 2.194182 1.076739 2.070205 3.833860 10 H 4.481230 3.485975 2.090480 1.073361 4.898933 11 H 3.485975 4.481230 4.512137 4.898933 1.073361 12 H 2.194182 2.829604 3.431961 3.833860 2.070205 13 H 2.768013 3.936018 3.946013 4.730963 1.074183 14 H 3.936018 2.768013 2.091260 1.074183 4.730963 15 H 2.171367 1.084534 2.134763 2.633973 3.996645 16 H 1.084534 2.171367 2.774350 3.996645 2.633973 6 7 8 9 10 6 C 0.000000 7 H 2.131132 0.000000 8 H 3.458814 2.437776 0.000000 9 H 3.431961 3.804691 2.554014 0.000000 10 H 4.512137 5.440048 4.082067 2.411883 0.000000 11 H 2.090480 4.082067 5.440048 4.665414 5.333946 12 H 1.076739 2.554014 3.804691 4.059513 4.665414 13 H 2.091260 3.473509 4.671015 3.734360 5.146918 14 H 3.946013 4.671015 3.473509 3.039819 1.825062 15 H 2.774350 2.492229 1.750764 3.070296 3.704879 16 H 2.134763 1.750764 2.492229 2.633154 4.704044 11 12 13 14 15 11 H 0.000000 12 H 2.411883 0.000000 13 H 1.825062 3.039819 0.000000 14 H 5.146918 3.734360 5.286018 0.000000 15 H 4.704044 2.633154 4.553970 2.447494 0.000000 16 H 3.704879 3.070296 2.447494 4.553970 3.059952 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.252330 0.735435 1.079667 2 6 0 -0.252330 -0.735435 1.079667 3 6 0 0.252330 -1.507884 -0.111288 4 6 0 -0.505953 -2.126288 -0.990268 5 6 0 0.505953 2.126288 -0.990268 6 6 0 -0.252330 1.507884 -0.111288 7 1 0 -0.088473 1.215673 1.993347 8 1 0 0.088473 -1.215673 1.993347 9 1 0 1.323228 -1.539149 -0.218832 10 1 0 -0.087245 -2.665546 -1.818512 11 1 0 0.087245 2.665546 -1.818512 12 1 0 -1.323228 1.539149 -0.218832 13 1 0 1.577625 2.120518 -0.917089 14 1 0 -1.577625 -2.120518 -0.917089 15 1 0 -1.336753 -0.744257 1.092417 16 1 0 1.336753 0.744257 1.092417 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7104972 2.2002606 1.7886335 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.8058160956 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687432. SCF Done: E(RHF) = -231.691634739 A.U. after 11 cycles Convg = 0.1903D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002254478 -0.000038009 -0.000233734 2 6 0.002254478 0.000038009 -0.000233734 3 6 -0.001089502 0.001371110 0.000087220 4 6 -0.000163789 -0.000383888 -0.000250754 5 6 0.000163789 0.000383888 -0.000250754 6 6 0.001089502 -0.001371110 0.000087220 7 1 -0.000112640 -0.000192247 0.000151544 8 1 0.000112640 0.000192247 0.000151544 9 1 0.000218283 0.000286573 0.000118622 10 1 0.000137512 -0.000093062 -0.000011597 11 1 -0.000137512 0.000093062 -0.000011597 12 1 -0.000218283 -0.000286573 0.000118622 13 1 -0.000234061 0.000294341 0.000278255 14 1 0.000234061 -0.000294341 0.000278255 15 1 0.000205083 -0.000335454 -0.000139557 16 1 -0.000205083 0.000335454 -0.000139557 ------------------------------------------------------------------- Cartesian Forces: Max 0.002254478 RMS 0.000615341 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001949094 RMS 0.000372850 Search for a local minimum. Step number 15 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 13 14 15 DE= -1.01D-04 DEPred=-8.60D-05 R= 1.17D+00 SS= 1.41D+00 RLast= 1.70D-01 DXNew= 1.7038D+00 5.0900D-01 Trust test= 1.17D+00 RLast= 1.70D-01 DXMaxT set to 1.01D+00 ITU= 1 1 1 1 1 1 0 -1 -1 1 1 1 1 1 0 Eigenvalues --- 0.00190 0.00237 0.00303 0.01260 0.01450 Eigenvalues --- 0.02681 0.02681 0.02755 0.03457 0.04001 Eigenvalues --- 0.04600 0.05340 0.05793 0.09099 0.10134 Eigenvalues --- 0.12572 0.12710 0.13701 0.15715 0.16000 Eigenvalues --- 0.16000 0.16000 0.16159 0.21962 0.22000 Eigenvalues --- 0.22167 0.23884 0.27514 0.28519 0.31796 Eigenvalues --- 0.37074 0.37216 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37288 0.37425 0.39924 Eigenvalues --- 0.53930 0.63779 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 RFO step: Lambda=-1.98185185D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.23938 -0.23938 Iteration 1 RMS(Cart)= 0.00887047 RMS(Int)= 0.00004002 Iteration 2 RMS(Cart)= 0.00007793 RMS(Int)= 0.00000520 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000520 ClnCor: largest displacement from symmetrization is 1.44D-11 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93859 -0.00195 -0.00246 -0.00545 -0.00791 2.93069 R2 2.84699 0.00068 0.00043 0.00233 0.00276 2.84975 R3 2.05415 -0.00016 0.00006 -0.00002 0.00004 2.05418 R4 2.04947 0.00039 0.00031 0.00068 0.00099 2.05046 R5 2.84699 0.00068 0.00043 0.00233 0.00276 2.84975 R6 2.05415 -0.00016 0.00006 -0.00002 0.00004 2.05418 R7 2.04947 0.00039 0.00031 0.00068 0.00099 2.05046 R8 2.48556 0.00052 0.00006 0.00050 0.00056 2.48612 R9 2.03474 0.00018 0.00015 0.00039 0.00054 2.03528 R10 2.02836 -0.00011 0.00002 0.00002 0.00005 2.02841 R11 2.02991 0.00034 0.00027 0.00073 0.00099 2.03090 R12 2.48556 0.00052 0.00006 0.00050 0.00056 2.48612 R13 2.02836 -0.00011 0.00002 0.00002 0.00005 2.02841 R14 2.02991 0.00034 0.00027 0.00073 0.00099 2.03090 R15 2.03474 0.00018 0.00015 0.00039 0.00054 2.03528 A1 1.95655 -0.00030 -0.00022 0.00030 0.00008 1.95663 A2 1.89245 -0.00011 -0.00012 0.00013 0.00000 1.89246 A3 1.90942 0.00011 0.00114 0.00015 0.00129 1.91071 A4 1.91019 -0.00002 -0.00064 -0.00092 -0.00156 1.90863 A5 1.91778 0.00031 0.00030 0.00161 0.00190 1.91968 A6 1.87551 0.00001 -0.00047 -0.00136 -0.00183 1.87368 A7 1.95655 -0.00030 -0.00022 0.00030 0.00008 1.95663 A8 1.89245 -0.00011 -0.00012 0.00013 0.00000 1.89246 A9 1.90942 0.00011 0.00114 0.00015 0.00129 1.91071 A10 1.91019 -0.00002 -0.00064 -0.00092 -0.00156 1.90863 A11 1.91778 0.00031 0.00030 0.00161 0.00190 1.91968 A12 1.87551 0.00001 -0.00047 -0.00136 -0.00183 1.87368 A13 2.18490 -0.00082 -0.00077 -0.00112 -0.00191 2.18299 A14 2.01197 0.00032 -0.00031 -0.00045 -0.00077 2.01120 A15 2.08631 0.00050 0.00108 0.00161 0.00268 2.08899 A16 2.12584 0.00001 0.00067 0.00128 0.00194 2.12778 A17 2.12599 0.00019 0.00060 0.00149 0.00208 2.12807 A18 2.03135 -0.00020 -0.00127 -0.00275 -0.00403 2.02732 A19 2.12584 0.00001 0.00067 0.00128 0.00194 2.12778 A20 2.12599 0.00019 0.00060 0.00149 0.00208 2.12807 A21 2.03135 -0.00020 -0.00127 -0.00275 -0.00403 2.02732 A22 2.18490 -0.00082 -0.00077 -0.00112 -0.00191 2.18299 A23 2.01197 0.00032 -0.00031 -0.00045 -0.00077 2.01120 A24 2.08631 0.00050 0.00108 0.00161 0.00268 2.08899 D1 1.09737 0.00045 0.00564 0.01394 0.01958 1.11695 D2 -3.07509 0.00016 0.00461 0.01306 0.01767 -3.05742 D3 -1.03457 0.00017 0.00461 0.01159 0.01620 -1.01838 D4 -3.07509 0.00016 0.00461 0.01306 0.01767 -3.05742 D5 -0.96437 -0.00013 0.00358 0.01219 0.01577 -0.94860 D6 1.07615 -0.00012 0.00358 0.01071 0.01429 1.09044 D7 -1.03457 0.00017 0.00461 0.01159 0.01620 -1.01838 D8 1.07615 -0.00012 0.00358 0.01071 0.01429 1.09044 D9 3.11667 -0.00011 0.00358 0.00924 0.01282 3.12948 D10 -2.15082 -0.00014 0.00950 -0.01108 -0.00158 -2.15240 D11 0.99531 -0.00027 0.01095 -0.02182 -0.01087 0.98444 D12 2.03192 0.00020 0.01024 -0.01081 -0.00058 2.03134 D13 -1.10514 0.00008 0.01169 -0.02155 -0.00986 -1.11500 D14 -0.02365 0.00002 0.01102 -0.00955 0.00146 -0.02219 D15 3.12248 -0.00010 0.01246 -0.02029 -0.00783 3.11466 D16 -2.15082 -0.00014 0.00950 -0.01108 -0.00158 -2.15240 D17 0.99531 -0.00027 0.01095 -0.02182 -0.01087 0.98444 D18 2.03192 0.00020 0.01024 -0.01081 -0.00058 2.03134 D19 -1.10514 0.00008 0.01169 -0.02155 -0.00986 -1.11500 D20 -0.02365 0.00002 0.01102 -0.00955 0.00146 -0.02219 D21 3.12248 -0.00010 0.01246 -0.02029 -0.00783 3.11466 D22 -3.13708 -0.00013 0.00113 -0.00717 -0.00605 3.14006 D23 0.00251 0.00016 0.00065 0.00147 0.00212 0.00463 D24 -0.00020 0.00000 -0.00038 0.00399 0.00362 0.00342 D25 3.13939 0.00028 -0.00085 0.01263 0.01178 -3.13202 D26 -3.13708 -0.00013 0.00113 -0.00717 -0.00605 3.14006 D27 -0.00020 0.00000 -0.00038 0.00399 0.00362 0.00342 D28 0.00251 0.00016 0.00065 0.00147 0.00212 0.00463 D29 3.13939 0.00028 -0.00085 0.01263 0.01178 -3.13202 Item Value Threshold Converged? Maximum Force 0.001949 0.000450 NO RMS Force 0.000373 0.000300 NO Maximum Displacement 0.020988 0.001800 NO RMS Displacement 0.008864 0.001200 NO Predicted change in Energy=-2.925642D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.579024 0.515770 -1.210381 2 6 0 -0.579024 -0.515770 -1.210381 3 6 0 -1.495235 -0.340424 -0.025496 4 6 0 -1.777832 -1.274813 0.856467 5 6 0 1.777832 1.274813 0.856467 6 6 0 1.495235 0.340424 -0.025496 7 1 0 1.148918 0.392645 -2.127817 8 1 0 -1.148918 -0.392645 -2.127817 9 1 0 -1.930509 0.639349 0.077295 10 1 0 -2.437620 -1.093554 1.683498 11 1 0 2.437620 1.093554 1.683498 12 1 0 1.930509 -0.639349 0.077295 13 1 0 1.357096 2.261737 0.793536 14 1 0 -1.357096 -2.261737 0.793536 15 1 0 -0.168749 -1.520254 -1.216575 16 1 0 0.168749 1.520254 -1.216575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550854 0.000000 3 C 2.537630 1.508025 0.000000 4 C 3.610099 2.507019 1.315600 0.000000 5 C 2.507019 3.610099 3.754972 4.375310 0.000000 6 C 1.508025 2.537630 3.066995 3.754972 1.315600 7 H 1.087028 2.157010 3.456688 4.500248 3.174855 8 H 2.157010 1.087028 2.131294 3.174855 4.500248 9 H 2.823320 2.195204 1.077026 2.072302 3.842228 10 H 4.479352 3.487514 2.091879 1.073386 4.905423 11 H 3.487514 4.479352 4.521538 4.905423 1.073386 12 H 2.195204 2.823320 3.440297 3.842228 2.072302 13 H 2.769383 3.934309 3.946878 4.726406 1.074708 14 H 3.934309 2.769383 2.093165 1.074708 4.726406 15 H 2.169008 1.085058 2.137809 2.635695 3.987365 16 H 1.085058 2.169008 2.765797 3.987365 2.635695 6 7 8 9 10 6 C 0.000000 7 H 2.131294 0.000000 8 H 3.456688 2.428320 0.000000 9 H 3.440297 3.795558 2.557033 0.000000 10 H 4.521538 5.440420 4.083889 2.416610 0.000000 11 H 2.091879 4.083889 5.440420 4.676189 5.343352 12 H 1.077026 2.557033 3.795558 4.067251 4.676189 13 H 2.093165 3.474356 4.675485 3.735437 5.142945 14 H 3.946878 4.675485 3.474356 3.042714 1.823244 15 H 2.765797 2.495154 1.750027 3.072748 3.706787 16 H 2.137809 1.750027 2.495154 2.618583 4.694207 11 12 13 14 15 11 H 0.000000 12 H 2.416610 0.000000 13 H 1.823244 3.042714 0.000000 14 H 5.142945 3.735437 5.275287 0.000000 15 H 4.694207 2.618583 4.546670 2.450002 0.000000 16 H 3.706787 3.072748 2.450002 4.546670 3.059181 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.255828 0.732010 1.077054 2 6 0 -0.255828 -0.732010 1.077054 3 6 0 0.255828 -1.512008 -0.107831 4 6 0 -0.500051 -2.129738 -0.989794 5 6 0 0.500051 2.129738 -0.989794 6 6 0 -0.255828 1.512008 -0.107831 7 1 0 -0.075422 1.211815 1.994490 8 1 0 0.075422 -1.211815 1.994490 9 1 0 1.327559 -1.540526 -0.210622 10 1 0 -0.080765 -2.670455 -1.816825 11 1 0 0.080765 2.670455 -1.816825 12 1 0 -1.327559 1.540526 -0.210622 13 1 0 1.572844 2.117386 -0.926863 14 1 0 -1.572844 -2.117386 -0.926863 15 1 0 -1.340861 -0.736029 1.083248 16 1 0 1.340861 0.736029 1.083248 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7177709 2.1957380 1.7873334 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7738761305 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687432. SCF Done: E(RHF) = -231.691659386 A.U. after 9 cycles Convg = 0.9784D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000322857 0.000905075 -0.000227355 2 6 0.000322857 -0.000905075 -0.000227355 3 6 0.000156747 0.000674451 0.000264517 4 6 0.000146465 -0.000355392 0.000212511 5 6 -0.000146465 0.000355392 0.000212511 6 6 -0.000156747 -0.000674451 0.000264517 7 1 0.000002431 -0.000206885 0.000107012 8 1 -0.000002431 0.000206885 0.000107012 9 1 -0.000162141 -0.000178469 -0.000031435 10 1 -0.000065909 0.000206312 -0.000181971 11 1 0.000065909 -0.000206312 -0.000181971 12 1 0.000162141 0.000178469 -0.000031435 13 1 0.000012633 -0.000071505 -0.000267894 14 1 -0.000012633 0.000071505 -0.000267894 15 1 -0.000044878 -0.000031046 0.000124614 16 1 0.000044878 0.000031046 0.000124614 ------------------------------------------------------------------- Cartesian Forces: Max 0.000905075 RMS 0.000289135 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000379658 RMS 0.000144504 Search for a local minimum. Step number 16 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 13 14 15 16 DE= -2.46D-05 DEPred=-2.93D-05 R= 8.42D-01 SS= 1.41D+00 RLast= 5.90D-02 DXNew= 1.7038D+00 1.7695D-01 Trust test= 8.42D-01 RLast= 5.90D-02 DXMaxT set to 1.01D+00 ITU= 1 1 1 1 1 1 1 0 -1 -1 1 1 1 1 1 0 Eigenvalues --- 0.00186 0.00237 0.00287 0.01263 0.01672 Eigenvalues --- 0.02681 0.02681 0.03050 0.03512 0.03995 Eigenvalues --- 0.04628 0.05337 0.05614 0.09104 0.10024 Eigenvalues --- 0.12714 0.13088 0.14960 0.15611 0.16000 Eigenvalues --- 0.16000 0.16000 0.16191 0.20826 0.21958 Eigenvalues --- 0.22000 0.24489 0.26260 0.28519 0.29610 Eigenvalues --- 0.37148 0.37214 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37305 0.37425 0.38619 Eigenvalues --- 0.53930 0.63806 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 RFO step: Lambda=-3.94676246D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.81047 0.29836 -0.10883 Iteration 1 RMS(Cart)= 0.00562690 RMS(Int)= 0.00000959 Iteration 2 RMS(Cart)= 0.00001598 RMS(Int)= 0.00000085 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000085 ClnCor: largest displacement from symmetrization is 8.28D-13 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93069 -0.00005 0.00038 -0.00076 -0.00038 2.93031 R2 2.84975 0.00001 -0.00033 0.00074 0.00041 2.85016 R3 2.05418 -0.00007 0.00002 -0.00014 -0.00012 2.05406 R4 2.05046 0.00001 -0.00005 -0.00006 -0.00011 2.05036 R5 2.84975 0.00001 -0.00033 0.00074 0.00041 2.85016 R6 2.05418 -0.00007 0.00002 -0.00014 -0.00012 2.05406 R7 2.05046 0.00001 -0.00005 -0.00006 -0.00011 2.05036 R8 2.48612 -0.00012 -0.00008 0.00029 0.00021 2.48634 R9 2.03528 -0.00010 -0.00004 -0.00019 -0.00022 2.03506 R10 2.02841 -0.00006 0.00000 -0.00011 -0.00011 2.02830 R11 2.03090 -0.00005 -0.00007 -0.00004 -0.00011 2.03080 R12 2.48612 -0.00012 -0.00008 0.00029 0.00021 2.48634 R13 2.02841 -0.00006 0.00000 -0.00011 -0.00011 2.02830 R14 2.03090 -0.00005 -0.00007 -0.00004 -0.00011 2.03080 R15 2.03528 -0.00010 -0.00004 -0.00019 -0.00022 2.03506 A1 1.95663 -0.00022 -0.00012 -0.00064 -0.00076 1.95587 A2 1.89246 -0.00006 -0.00006 -0.00038 -0.00044 1.89201 A3 1.91071 0.00018 0.00028 0.00084 0.00111 1.91183 A4 1.90863 0.00003 0.00000 -0.00084 -0.00084 1.90779 A5 1.91968 0.00002 -0.00022 0.00018 -0.00004 1.91964 A6 1.87368 0.00006 0.00013 0.00090 0.00104 1.87471 A7 1.95663 -0.00022 -0.00012 -0.00064 -0.00076 1.95587 A8 1.89246 -0.00006 -0.00006 -0.00038 -0.00044 1.89201 A9 1.91071 0.00018 0.00028 0.00084 0.00111 1.91183 A10 1.90863 0.00003 0.00000 -0.00084 -0.00084 1.90779 A11 1.91968 0.00002 -0.00022 0.00018 -0.00004 1.91964 A12 1.87368 0.00006 0.00013 0.00090 0.00104 1.87471 A13 2.18299 -0.00038 0.00001 -0.00130 -0.00129 2.18169 A14 2.01120 0.00030 0.00001 0.00094 0.00095 2.01215 A15 2.08899 0.00008 -0.00002 0.00037 0.00036 2.08934 A16 2.12778 -0.00019 -0.00006 -0.00066 -0.00072 2.12706 A17 2.12807 -0.00014 -0.00012 -0.00053 -0.00065 2.12742 A18 2.02732 0.00033 0.00019 0.00120 0.00138 2.02870 A19 2.12778 -0.00019 -0.00006 -0.00066 -0.00072 2.12706 A20 2.12807 -0.00014 -0.00012 -0.00053 -0.00065 2.12742 A21 2.02732 0.00033 0.00019 0.00120 0.00138 2.02870 A22 2.18299 -0.00038 0.00001 -0.00130 -0.00129 2.18169 A23 2.01120 0.00030 0.00001 0.00094 0.00095 2.01215 A24 2.08899 0.00008 -0.00002 0.00037 0.00036 2.08934 D1 1.11695 0.00011 -0.00115 0.00710 0.00595 1.12290 D2 -3.05742 -0.00003 -0.00125 0.00538 0.00413 -3.05329 D3 -1.01838 0.00011 -0.00097 0.00671 0.00573 -1.01264 D4 -3.05742 -0.00003 -0.00125 0.00538 0.00413 -3.05329 D5 -0.94860 -0.00018 -0.00136 0.00366 0.00230 -0.94630 D6 1.09044 -0.00003 -0.00108 0.00499 0.00391 1.09435 D7 -1.01838 0.00011 -0.00097 0.00671 0.00573 -1.01264 D8 1.09044 -0.00003 -0.00108 0.00499 0.00391 1.09435 D9 3.12948 0.00011 -0.00080 0.00632 0.00552 3.13500 D10 -2.15240 -0.00018 0.00462 -0.01123 -0.00661 -2.15901 D11 0.98444 -0.00004 0.00704 -0.00737 -0.00034 0.98410 D12 2.03134 0.00001 0.00476 -0.00976 -0.00500 2.02634 D13 -1.11500 0.00015 0.00718 -0.00591 0.00128 -1.11373 D14 -0.02219 -0.00009 0.00473 -0.01047 -0.00574 -0.02792 D15 3.11466 0.00005 0.00715 -0.00661 0.00054 3.11519 D16 -2.15240 -0.00018 0.00462 -0.01123 -0.00661 -2.15901 D17 0.98444 -0.00004 0.00704 -0.00737 -0.00034 0.98410 D18 2.03134 0.00001 0.00476 -0.00976 -0.00500 2.02634 D19 -1.11500 0.00015 0.00718 -0.00591 0.00128 -1.11373 D20 -0.02219 -0.00009 0.00473 -0.01047 -0.00574 -0.02792 D21 3.11466 0.00005 0.00715 -0.00661 0.00054 3.11519 D22 3.14006 0.00015 0.00166 0.00362 0.00528 -3.13784 D23 0.00463 -0.00005 -0.00011 0.00061 0.00051 0.00514 D24 0.00342 0.00001 -0.00086 -0.00039 -0.00125 0.00217 D25 -3.13202 -0.00019 -0.00262 -0.00340 -0.00603 -3.13804 D26 3.14006 0.00015 0.00166 0.00362 0.00528 -3.13784 D27 0.00342 0.00001 -0.00086 -0.00039 -0.00125 0.00217 D28 0.00463 -0.00005 -0.00011 0.00061 0.00051 0.00514 D29 -3.13202 -0.00019 -0.00262 -0.00340 -0.00603 -3.13804 Item Value Threshold Converged? Maximum Force 0.000380 0.000450 YES RMS Force 0.000145 0.000300 YES Maximum Displacement 0.018144 0.001800 NO RMS Displacement 0.005633 0.001200 NO Predicted change in Energy=-7.133931D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.577582 0.517234 -1.207615 2 6 0 -0.577582 -0.517234 -1.207615 3 6 0 -1.496096 -0.340782 -0.024404 4 6 0 -1.782470 -1.276709 0.854875 5 6 0 1.782470 1.276709 0.854875 6 6 0 1.496096 0.340782 -0.024404 7 1 0 1.146770 0.396056 -2.125675 8 1 0 -1.146770 -0.396056 -2.125675 9 1 0 -1.933906 0.637964 0.076147 10 1 0 -2.447222 -1.096615 1.678102 11 1 0 2.447222 1.096615 1.678102 12 1 0 1.933906 -0.637964 0.076147 13 1 0 1.363126 2.264045 0.790084 14 1 0 -1.363126 -2.264045 0.790084 15 1 0 -0.165782 -1.521045 -1.210986 16 1 0 0.165782 1.521045 -1.210986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550654 0.000000 3 C 2.536991 1.508241 0.000000 4 C 3.611363 2.506476 1.315714 0.000000 5 C 2.506476 3.611363 3.760107 4.385059 0.000000 6 C 1.508241 2.536991 3.068834 3.760107 1.315714 7 H 1.086964 2.156461 3.455866 4.501363 3.172276 8 H 2.156461 1.086964 2.130826 3.172276 4.501363 9 H 2.823154 2.195938 1.076908 2.072516 3.850437 10 H 4.481218 3.486918 2.091519 1.073328 4.919417 11 H 3.486918 4.481218 4.529282 4.919417 1.073328 12 H 2.195938 2.823154 3.444321 3.850437 2.072516 13 H 2.767532 3.936072 3.952678 4.736656 1.074653 14 H 3.936072 2.767532 2.092848 1.074653 4.736656 15 H 2.169604 1.085001 2.137927 2.634608 3.986339 16 H 1.085001 2.169604 2.763370 3.986339 2.634608 6 7 8 9 10 6 C 0.000000 7 H 2.130826 0.000000 8 H 3.455866 2.426472 0.000000 9 H 3.444321 3.794352 2.556717 0.000000 10 H 4.529282 5.441835 4.080524 2.416302 0.000000 11 H 2.091519 4.080524 5.441835 4.687313 5.363380 12 H 1.076908 2.556717 3.794352 4.072833 4.687313 13 H 2.092848 3.469559 4.677325 3.744899 5.157651 14 H 3.952678 4.677325 3.469559 3.042557 1.823933 15 H 2.763370 2.496943 1.750597 3.073157 3.705663 16 H 2.137927 1.750597 2.496943 2.616341 4.693268 11 12 13 14 15 11 H 0.000000 12 H 2.416302 0.000000 13 H 1.823933 3.042557 0.000000 14 H 5.157651 3.744899 5.285457 0.000000 15 H 4.693268 2.616341 4.546290 2.447440 0.000000 16 H 3.705663 3.073157 2.447440 4.546290 3.060106 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.257111 0.731455 1.074781 2 6 0 -0.257111 -0.731455 1.074781 3 6 0 0.257111 -1.512723 -0.108430 4 6 0 -0.498222 -2.135172 -0.987709 5 6 0 0.498222 2.135172 -0.987709 6 6 0 -0.257111 1.512723 -0.108430 7 1 0 -0.072478 1.211069 1.992840 8 1 0 0.072478 -1.211069 1.992840 9 1 0 1.328885 -1.543068 -0.208982 10 1 0 -0.077656 -2.680565 -1.810937 11 1 0 0.077656 2.680565 -1.810937 12 1 0 -1.328885 1.543068 -0.208982 13 1 0 1.570873 2.125175 -0.922919 14 1 0 -1.570873 -2.125175 -0.922919 15 1 0 -1.342102 -0.734728 1.078152 16 1 0 1.342102 0.734728 1.078152 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7365893 2.1885132 1.7845941 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7347043408 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687432. SCF Done: E(RHF) = -231.691665963 A.U. after 9 cycles Convg = 0.2975D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000065632 0.000305634 -0.000046972 2 6 0.000065632 -0.000305634 -0.000046972 3 6 -0.000105385 0.000045703 0.000025791 4 6 -0.000079176 -0.000115080 -0.000055776 5 6 0.000079176 0.000115080 -0.000055776 6 6 0.000105385 -0.000045703 0.000025791 7 1 0.000037261 -0.000083071 0.000038933 8 1 -0.000037261 0.000083071 0.000038933 9 1 0.000037356 -0.000043111 0.000066840 10 1 0.000040345 0.000117858 -0.000025384 11 1 -0.000040345 -0.000117858 -0.000025384 12 1 -0.000037356 0.000043111 0.000066840 13 1 -0.000081200 -0.000079385 -0.000057707 14 1 0.000081200 0.000079385 -0.000057707 15 1 0.000007467 0.000015311 0.000054275 16 1 -0.000007467 -0.000015311 0.000054275 ------------------------------------------------------------------- Cartesian Forces: Max 0.000305634 RMS 0.000088873 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000160474 RMS 0.000056646 Search for a local minimum. Step number 17 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 13 14 15 16 17 DE= -6.58D-06 DEPred=-7.13D-06 R= 9.22D-01 SS= 1.41D+00 RLast= 2.37D-02 DXNew= 1.7038D+00 7.1010D-02 Trust test= 9.22D-01 RLast= 2.37D-02 DXMaxT set to 1.01D+00 ITU= 1 1 1 1 1 1 1 1 0 -1 -1 1 1 1 1 1 0 Eigenvalues --- 0.00191 0.00237 0.00312 0.01262 0.01765 Eigenvalues --- 0.02681 0.02681 0.03452 0.04001 0.04104 Eigenvalues --- 0.04642 0.04959 0.05338 0.09097 0.10099 Eigenvalues --- 0.12708 0.13019 0.13759 0.15655 0.16000 Eigenvalues --- 0.16000 0.16000 0.16159 0.20100 0.21960 Eigenvalues --- 0.22000 0.23889 0.26483 0.28519 0.29170 Eigenvalues --- 0.37102 0.37218 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37286 0.37372 0.38704 Eigenvalues --- 0.53930 0.64725 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 RFO step: Lambda=-6.06677741D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.07191 -0.02685 -0.10670 0.06164 Iteration 1 RMS(Cart)= 0.00310020 RMS(Int)= 0.00000495 Iteration 2 RMS(Cart)= 0.00000560 RMS(Int)= 0.00000037 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000037 ClnCor: largest displacement from symmetrization is 1.28D-11 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93031 0.00007 0.00025 -0.00003 0.00022 2.93053 R2 2.85016 -0.00001 0.00004 0.00002 0.00007 2.85023 R3 2.05406 0.00000 -0.00002 0.00002 0.00000 2.05407 R4 2.05036 -0.00001 -0.00004 -0.00003 -0.00007 2.05029 R5 2.85016 -0.00001 0.00004 0.00002 0.00007 2.85023 R6 2.05406 0.00000 -0.00002 0.00002 0.00000 2.05407 R7 2.05036 -0.00001 -0.00004 -0.00003 -0.00007 2.05029 R8 2.48634 -0.00016 0.00003 -0.00023 -0.00020 2.48614 R9 2.03506 -0.00005 -0.00003 -0.00015 -0.00018 2.03488 R10 2.02830 -0.00002 -0.00001 -0.00008 -0.00009 2.02820 R11 2.03080 -0.00004 -0.00003 -0.00009 -0.00012 2.03068 R12 2.48634 -0.00016 0.00003 -0.00023 -0.00020 2.48614 R13 2.02830 -0.00002 -0.00001 -0.00008 -0.00009 2.02820 R14 2.03080 -0.00004 -0.00003 -0.00009 -0.00012 2.03068 R15 2.03506 -0.00005 -0.00003 -0.00015 -0.00018 2.03488 A1 1.95587 -0.00004 0.00001 -0.00050 -0.00049 1.95538 A2 1.89201 -0.00001 0.00000 -0.00031 -0.00031 1.89171 A3 1.91183 0.00003 -0.00016 0.00060 0.00045 1.91228 A4 1.90779 -0.00001 0.00003 -0.00059 -0.00056 1.90723 A5 1.91964 0.00000 0.00001 -0.00012 -0.00012 1.91952 A6 1.87471 0.00004 0.00011 0.00098 0.00109 1.87581 A7 1.95587 -0.00004 0.00001 -0.00050 -0.00049 1.95538 A8 1.89201 -0.00001 0.00000 -0.00031 -0.00031 1.89171 A9 1.91183 0.00003 -0.00016 0.00060 0.00045 1.91228 A10 1.90779 -0.00001 0.00003 -0.00059 -0.00056 1.90723 A11 1.91964 0.00000 0.00001 -0.00012 -0.00012 1.91952 A12 1.87471 0.00004 0.00011 0.00098 0.00109 1.87581 A13 2.18169 -0.00009 0.00002 -0.00069 -0.00067 2.18102 A14 2.01215 0.00010 0.00011 0.00053 0.00064 2.01279 A15 2.08934 0.00000 -0.00013 0.00016 0.00003 2.08938 A16 2.12706 -0.00008 -0.00014 -0.00054 -0.00068 2.12638 A17 2.12742 -0.00007 -0.00011 -0.00050 -0.00061 2.12681 A18 2.02870 0.00015 0.00025 0.00104 0.00128 2.02999 A19 2.12706 -0.00008 -0.00014 -0.00054 -0.00068 2.12638 A20 2.12742 -0.00007 -0.00011 -0.00050 -0.00061 2.12681 A21 2.02870 0.00015 0.00025 0.00104 0.00128 2.02999 A22 2.18169 -0.00009 0.00002 -0.00069 -0.00067 2.18102 A23 2.01215 0.00010 0.00011 0.00053 0.00064 2.01279 A24 2.08934 0.00000 -0.00013 0.00016 0.00003 2.08938 D1 1.12290 0.00002 -0.00014 -0.00247 -0.00261 1.12029 D2 -3.05329 -0.00003 -0.00009 -0.00373 -0.00382 -3.05712 D3 -1.01264 0.00003 -0.00004 -0.00240 -0.00244 -1.01509 D4 -3.05329 -0.00003 -0.00009 -0.00373 -0.00382 -3.05712 D5 -0.94630 -0.00007 -0.00005 -0.00499 -0.00504 -0.95134 D6 1.09435 -0.00002 0.00000 -0.00366 -0.00366 1.09069 D7 -1.01264 0.00003 -0.00004 -0.00240 -0.00244 -1.01509 D8 1.09435 -0.00002 0.00000 -0.00366 -0.00366 1.09069 D9 3.13500 0.00004 0.00005 -0.00233 -0.00228 3.13272 D10 -2.15901 -0.00001 -0.00299 0.00065 -0.00235 -2.16136 D11 0.98410 -0.00004 -0.00333 0.00004 -0.00329 0.98081 D12 2.02634 0.00004 -0.00302 0.00176 -0.00127 2.02507 D13 -1.11373 0.00001 -0.00336 0.00115 -0.00221 -1.11594 D14 -0.02792 -0.00001 -0.00318 0.00099 -0.00219 -0.03011 D15 3.11519 -0.00003 -0.00352 0.00039 -0.00314 3.11206 D16 -2.15901 -0.00001 -0.00299 0.00065 -0.00235 -2.16136 D17 0.98410 -0.00004 -0.00333 0.00004 -0.00329 0.98081 D18 2.02634 0.00004 -0.00302 0.00176 -0.00127 2.02507 D19 -1.11373 0.00001 -0.00336 0.00115 -0.00221 -1.11594 D20 -0.02792 -0.00001 -0.00318 0.00099 -0.00219 -0.03011 D21 3.11519 -0.00003 -0.00352 0.00039 -0.00314 3.11206 D22 -3.13784 -0.00006 -0.00018 -0.00134 -0.00153 -3.13937 D23 0.00514 0.00003 -0.00004 0.00078 0.00075 0.00588 D24 0.00217 -0.00003 0.00017 -0.00071 -0.00054 0.00163 D25 -3.13804 0.00006 0.00032 0.00141 0.00173 -3.13631 D26 -3.13784 -0.00006 -0.00018 -0.00134 -0.00153 -3.13937 D27 0.00217 -0.00003 0.00017 -0.00071 -0.00054 0.00163 D28 0.00514 0.00003 -0.00004 0.00078 0.00075 0.00588 D29 -3.13804 0.00006 0.00032 0.00141 0.00173 -3.13631 Item Value Threshold Converged? Maximum Force 0.000160 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.008698 0.001800 NO RMS Displacement 0.003100 0.001200 NO Predicted change in Energy=-1.141224D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.577840 0.517035 -1.207796 2 6 0 -0.577840 -0.517035 -1.207796 3 6 0 -1.494859 -0.340782 -0.023351 4 6 0 -1.782247 -1.278342 0.853694 5 6 0 1.782247 1.278342 0.853694 6 6 0 1.494859 0.340782 -0.023351 7 1 0 1.148314 0.393652 -2.124764 8 1 0 -1.148314 -0.393652 -2.124764 9 1 0 -1.929692 0.638815 0.080750 10 1 0 -2.444689 -1.097930 1.678647 11 1 0 2.444689 1.097930 1.678647 12 1 0 1.929692 -0.638815 0.080750 13 1 0 1.364260 2.265966 0.785679 14 1 0 -1.364260 -2.265966 0.785679 15 1 0 -0.166921 -1.521163 -1.212331 16 1 0 0.166921 1.521163 -1.212331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550772 0.000000 3 C 2.536699 1.508277 0.000000 4 C 3.611528 2.505979 1.315606 0.000000 5 C 2.505979 3.611528 3.759015 4.386599 0.000000 6 C 1.508277 2.536699 3.066422 3.759015 1.315606 7 H 1.086966 2.156336 3.455675 4.500552 3.171082 8 H 2.156336 1.086966 2.130452 3.171082 4.500552 9 H 2.821861 2.196325 1.076814 2.072360 3.845118 10 H 4.480552 3.486276 2.090992 1.073278 4.918761 11 H 3.486276 4.480552 4.526227 4.918761 1.073278 12 H 2.196325 2.821861 3.439071 3.845118 2.072360 13 H 2.766073 3.935834 3.952749 4.739963 1.074588 14 H 3.935834 2.766073 2.092348 1.074588 4.739963 15 H 2.170009 1.084964 2.137847 2.633761 3.988101 16 H 1.084964 2.170009 2.764421 3.988101 2.633761 6 7 8 9 10 6 C 0.000000 7 H 2.130452 0.000000 8 H 3.455675 2.427827 0.000000 9 H 3.439071 3.794538 2.557505 0.000000 10 H 4.526227 5.440627 4.079526 2.415529 0.000000 11 H 2.090992 4.079526 5.440627 4.679666 5.359834 12 H 1.076814 2.557505 3.794538 4.065365 4.679666 13 H 2.092348 3.467401 4.675176 3.740945 5.159581 14 H 3.952749 4.675176 3.467401 3.042103 1.824562 15 H 2.764421 2.495775 1.751269 3.073259 3.704741 16 H 2.137847 1.751269 2.495775 2.616560 4.694455 11 12 13 14 15 11 H 0.000000 12 H 2.415529 0.000000 13 H 1.824562 3.042103 0.000000 14 H 5.159581 3.740945 5.289917 0.000000 15 H 4.694455 2.616560 4.547406 2.445485 0.000000 16 H 3.704741 3.073259 2.445485 4.547406 3.060587 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.256766 0.731639 1.074895 2 6 0 -0.256766 -0.731639 1.074895 3 6 0 0.256766 -1.511558 -0.109551 4 6 0 -0.499634 -2.135633 -0.986596 5 6 0 0.499634 2.135633 -0.986596 6 6 0 -0.256766 1.511558 -0.109551 7 1 0 -0.075393 1.211570 1.991863 8 1 0 0.075393 -1.211570 1.991863 9 1 0 1.328191 -1.538735 -0.213652 10 1 0 -0.079611 -2.678734 -1.811549 11 1 0 0.079611 2.678734 -1.811549 12 1 0 -1.328191 1.538735 -0.213652 13 1 0 1.572033 2.127091 -0.918581 14 1 0 -1.572033 -2.127091 -0.918581 15 1 0 -1.341712 -0.735939 1.079430 16 1 0 1.341712 0.735939 1.079430 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7402652 2.1887670 1.7850496 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7584842165 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687432. SCF Done: E(RHF) = -231.691666866 A.U. after 9 cycles Convg = 0.4816D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000091411 -0.000053705 -0.000012785 2 6 -0.000091411 0.000053705 -0.000012785 3 6 0.000025526 -0.000008662 -0.000028975 4 6 0.000006223 0.000001231 0.000072264 5 6 -0.000006223 -0.000001231 0.000072264 6 6 -0.000025526 0.000008662 -0.000028975 7 1 -0.000025862 0.000034628 -0.000018265 8 1 0.000025862 -0.000034628 -0.000018265 9 1 -0.000000789 0.000006181 -0.000000974 10 1 -0.000017335 -0.000026909 0.000000181 11 1 0.000017335 0.000026909 0.000000181 12 1 0.000000789 -0.000006181 -0.000000974 13 1 0.000024390 0.000008447 0.000003755 14 1 -0.000024390 -0.000008447 0.000003755 15 1 0.000009745 0.000032739 -0.000015201 16 1 -0.000009745 -0.000032739 -0.000015201 ------------------------------------------------------------------- Cartesian Forces: Max 0.000091411 RMS 0.000031342 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000082872 RMS 0.000024963 Search for a local minimum. Step number 18 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 13 14 15 16 17 18 DE= -9.03D-07 DEPred=-1.14D-06 R= 7.91D-01 SS= 1.41D+00 RLast= 1.43D-02 DXNew= 1.7038D+00 4.2816D-02 Trust test= 7.91D-01 RLast= 1.43D-02 DXMaxT set to 1.01D+00 ITU= 1 1 1 1 1 1 1 1 1 0 -1 -1 1 1 1 1 1 0 Eigenvalues --- 0.00175 0.00237 0.00316 0.01262 0.01768 Eigenvalues --- 0.02681 0.02681 0.03446 0.04006 0.04333 Eigenvalues --- 0.04655 0.05340 0.05529 0.09092 0.10117 Eigenvalues --- 0.12704 0.13006 0.14021 0.15672 0.16000 Eigenvalues --- 0.16000 0.16000 0.16150 0.20241 0.21962 Eigenvalues --- 0.22000 0.23988 0.26360 0.28519 0.30546 Eigenvalues --- 0.37073 0.37217 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37282 0.37447 0.38909 Eigenvalues --- 0.53930 0.66031 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-9.00956615D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.70778 0.33683 -0.02330 -0.06237 0.04106 Iteration 1 RMS(Cart)= 0.00147672 RMS(Int)= 0.00000063 Iteration 2 RMS(Cart)= 0.00000091 RMS(Int)= 0.00000019 ClnCor: largest displacement from symmetrization is 7.30D-12 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93053 0.00004 0.00017 -0.00007 0.00011 2.93064 R2 2.85023 0.00004 -0.00002 0.00009 0.00008 2.85031 R3 2.05407 0.00000 -0.00002 0.00000 -0.00001 2.05406 R4 2.05029 -0.00003 -0.00002 -0.00003 -0.00004 2.05024 R5 2.85023 0.00004 -0.00002 0.00009 0.00008 2.85031 R6 2.05407 0.00000 -0.00002 0.00000 -0.00001 2.05406 R7 2.05029 -0.00003 -0.00002 -0.00003 -0.00004 2.05024 R8 2.48614 0.00008 0.00007 0.00003 0.00010 2.48623 R9 2.03488 0.00001 0.00003 -0.00001 0.00002 2.03490 R10 2.02820 0.00001 0.00002 -0.00001 0.00001 2.02822 R11 2.03068 0.00000 0.00001 -0.00001 0.00000 2.03068 R12 2.48614 0.00008 0.00007 0.00003 0.00010 2.48623 R13 2.02820 0.00001 0.00002 -0.00001 0.00001 2.02822 R14 2.03068 0.00000 0.00001 -0.00001 0.00000 2.03068 R15 2.03488 0.00001 0.00003 -0.00001 0.00002 2.03490 A1 1.95538 0.00003 0.00015 -0.00003 0.00012 1.95550 A2 1.89171 -0.00001 0.00009 -0.00003 0.00006 1.89177 A3 1.91228 -0.00003 -0.00025 -0.00003 -0.00028 1.91200 A4 1.90723 0.00001 0.00020 0.00007 0.00027 1.90750 A5 1.91952 0.00000 0.00002 0.00002 0.00004 1.91957 A6 1.87581 -0.00001 -0.00023 -0.00001 -0.00024 1.87557 A7 1.95538 0.00003 0.00015 -0.00003 0.00012 1.95550 A8 1.89171 -0.00001 0.00009 -0.00003 0.00006 1.89177 A9 1.91228 -0.00003 -0.00025 -0.00003 -0.00028 1.91200 A10 1.90723 0.00001 0.00020 0.00007 0.00027 1.90750 A11 1.91952 0.00000 0.00002 0.00002 0.00004 1.91957 A12 1.87581 -0.00001 -0.00023 -0.00001 -0.00024 1.87557 A13 2.18102 0.00005 0.00023 -0.00001 0.00022 2.18124 A14 2.01279 -0.00003 -0.00011 0.00001 -0.00010 2.01269 A15 2.08938 -0.00002 -0.00012 0.00000 -0.00012 2.08925 A16 2.12638 0.00002 0.00009 0.00000 0.00010 2.12648 A17 2.12681 0.00001 0.00009 -0.00002 0.00007 2.12688 A18 2.02999 -0.00003 -0.00018 0.00002 -0.00016 2.02982 A19 2.12638 0.00002 0.00009 0.00000 0.00010 2.12648 A20 2.12681 0.00001 0.00009 -0.00002 0.00007 2.12688 A21 2.02999 -0.00003 -0.00018 0.00002 -0.00016 2.02982 A22 2.18102 0.00005 0.00023 -0.00001 0.00022 2.18124 A23 2.01279 -0.00003 -0.00011 0.00001 -0.00010 2.01269 A24 2.08938 -0.00002 -0.00012 0.00000 -0.00012 2.08925 D1 1.12029 -0.00001 0.00048 -0.00060 -0.00012 1.12017 D2 -3.05712 0.00001 0.00089 -0.00055 0.00034 -3.05678 D3 -1.01509 -0.00002 0.00052 -0.00059 -0.00007 -1.01515 D4 -3.05712 0.00001 0.00089 -0.00055 0.00034 -3.05678 D5 -0.95134 0.00004 0.00130 -0.00050 0.00080 -0.95053 D6 1.09069 0.00001 0.00093 -0.00054 0.00040 1.09109 D7 -1.01509 -0.00002 0.00052 -0.00059 -0.00007 -1.01515 D8 1.09069 0.00001 0.00093 -0.00054 0.00040 1.09109 D9 3.13272 -0.00002 0.00057 -0.00058 -0.00001 3.13271 D10 -2.16136 0.00000 -0.00127 -0.00024 -0.00152 -2.16287 D11 0.98081 0.00001 -0.00116 -0.00021 -0.00137 0.97944 D12 2.02507 -0.00001 -0.00162 -0.00024 -0.00186 2.02322 D13 -1.11594 -0.00001 -0.00151 -0.00021 -0.00172 -1.11766 D14 -0.03011 -0.00001 -0.00147 -0.00028 -0.00176 -0.03187 D15 3.11206 -0.00001 -0.00136 -0.00025 -0.00162 3.11044 D16 -2.16136 0.00000 -0.00127 -0.00024 -0.00152 -2.16287 D17 0.98081 0.00001 -0.00116 -0.00021 -0.00137 0.97944 D18 2.02507 -0.00001 -0.00162 -0.00024 -0.00186 2.02322 D19 -1.11594 -0.00001 -0.00151 -0.00021 -0.00172 -1.11766 D20 -0.03011 -0.00001 -0.00147 -0.00028 -0.00176 -0.03187 D21 3.11206 -0.00001 -0.00136 -0.00025 -0.00162 3.11044 D22 -3.13937 0.00002 0.00036 0.00015 0.00050 -3.13886 D23 0.00588 -0.00001 -0.00026 0.00008 -0.00018 0.00570 D24 0.00163 0.00002 0.00024 0.00011 0.00036 0.00198 D25 -3.13631 -0.00002 -0.00038 0.00005 -0.00033 -3.13664 D26 -3.13937 0.00002 0.00036 0.00015 0.00050 -3.13886 D27 0.00163 0.00002 0.00024 0.00011 0.00036 0.00198 D28 0.00588 -0.00001 -0.00026 0.00008 -0.00018 0.00570 D29 -3.13631 -0.00002 -0.00038 0.00005 -0.00033 -3.13664 Item Value Threshold Converged? Maximum Force 0.000083 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.004655 0.001800 NO RMS Displacement 0.001476 0.001200 NO Predicted change in Energy=-1.605153D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.577761 0.517164 -1.207432 2 6 0 -0.577761 -0.517164 -1.207432 3 6 0 -1.494895 -0.341281 -0.022969 4 6 0 -1.783525 -1.279334 0.853218 5 6 0 1.783525 1.279334 0.853218 6 6 0 1.494895 0.341281 -0.022969 7 1 0 1.148052 0.394216 -2.124565 8 1 0 -1.148052 -0.394216 -2.124565 9 1 0 -1.928897 0.638614 0.081892 10 1 0 -2.446354 -1.099166 1.677923 11 1 0 2.446354 1.099166 1.677923 12 1 0 1.928897 -0.638614 0.081892 13 1 0 1.366723 2.267405 0.784431 14 1 0 -1.366723 -2.267405 0.784431 15 1 0 -0.166378 -1.521078 -1.211971 16 1 0 0.166378 1.521078 -1.211971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550828 0.000000 3 C 2.536885 1.508318 0.000000 4 C 3.612390 2.506202 1.315658 0.000000 5 C 2.506202 3.612390 3.760603 4.389833 0.000000 6 C 1.508318 2.536885 3.066713 3.760603 1.315658 7 H 1.086959 2.156427 3.455840 4.501345 3.170876 8 H 2.156427 1.086959 2.130683 3.170876 4.501345 9 H 2.821426 2.196304 1.076823 2.072342 3.845458 10 H 4.481414 3.486494 2.091100 1.073285 4.922325 11 H 3.486494 4.481414 4.527843 4.922325 1.073285 12 H 2.196304 2.821426 3.438278 3.845458 2.072342 13 H 2.766463 3.937304 3.955501 4.744276 1.074588 14 H 3.937304 2.766463 2.092433 1.074588 4.744276 15 H 2.169838 1.084942 2.137897 2.634124 3.988664 16 H 1.084942 2.169838 2.764405 3.988664 2.634124 6 7 8 9 10 6 C 0.000000 7 H 2.130683 0.000000 8 H 3.455840 2.427699 0.000000 9 H 3.438278 3.794180 2.558303 0.000000 10 H 4.527843 5.441403 4.079394 2.415565 0.000000 11 H 2.091100 4.079394 5.441403 4.679984 5.363885 12 H 1.076823 2.558303 3.794180 4.063729 4.679984 13 H 2.092433 3.466829 4.676599 3.742677 5.164464 14 H 3.955501 4.676599 3.466829 3.042128 1.824477 15 H 2.764405 2.495778 1.751094 3.073244 3.705103 16 H 2.137897 1.751094 2.495778 2.615914 4.695054 11 12 13 14 15 11 H 0.000000 12 H 2.415565 0.000000 13 H 1.824477 3.042128 0.000000 14 H 5.164464 3.742677 5.294925 0.000000 15 H 4.695054 2.615914 4.548475 2.446109 0.000000 16 H 3.705103 3.073244 2.446109 4.548475 3.060301 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.256721 0.731684 1.074589 2 6 0 -0.256721 -0.731684 1.074589 3 6 0 0.256721 -1.511713 -0.109874 4 6 0 -0.499493 -2.137327 -0.986061 5 6 0 0.499493 2.137327 -0.986061 6 6 0 -0.256721 1.511713 -0.109874 7 1 0 -0.075094 1.211524 1.991722 8 1 0 0.075094 -1.211524 1.991722 9 1 0 1.328111 -1.537724 -0.214735 10 1 0 -0.079402 -2.680767 -1.810766 11 1 0 0.079402 2.680767 -1.810766 12 1 0 -1.328111 1.537724 -0.214735 13 1 0 1.571854 2.130336 -0.917273 14 1 0 -1.571854 -2.130336 -0.917273 15 1 0 -1.341646 -0.735762 1.079128 16 1 0 1.341646 0.735762 1.079128 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7442092 2.1866575 1.7839134 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7369135522 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687432. SCF Done: E(RHF) = -231.691667022 A.U. after 8 cycles Convg = 0.6545D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001329 -0.000003624 0.000005870 2 6 -0.000001329 0.000003624 0.000005870 3 6 0.000005663 -0.000003623 -0.000001915 4 6 -0.000001122 0.000001007 -0.000005057 5 6 0.000001122 -0.000001007 -0.000005057 6 6 -0.000005663 0.000003623 -0.000001915 7 1 -0.000000890 0.000000354 0.000000554 8 1 0.000000890 -0.000000354 0.000000554 9 1 -0.000000105 0.000002493 -0.000002143 10 1 0.000001561 -0.000000824 0.000000525 11 1 -0.000001561 0.000000824 0.000000525 12 1 0.000000105 -0.000002493 -0.000002143 13 1 0.000000317 0.000001990 0.000002082 14 1 -0.000000317 -0.000001990 0.000002082 15 1 -0.000002197 -0.000001500 0.000000083 16 1 0.000002197 0.000001500 0.000000083 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005870 RMS 0.000002557 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000008907 RMS 0.000002015 Search for a local minimum. Step number 19 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 13 14 15 16 17 18 19 DE= -1.56D-07 DEPred=-1.61D-07 R= 9.70D-01 Trust test= 9.70D-01 RLast= 5.96D-03 DXMaxT set to 1.01D+00 ITU= 0 1 1 1 1 1 1 1 1 1 0 -1 -1 1 1 1 1 1 0 Eigenvalues --- 0.00170 0.00237 0.00334 0.01262 0.01775 Eigenvalues --- 0.02681 0.02681 0.03463 0.04005 0.04437 Eigenvalues --- 0.04674 0.05340 0.05480 0.09093 0.10344 Eigenvalues --- 0.12705 0.13020 0.13968 0.15700 0.16000 Eigenvalues --- 0.16000 0.16000 0.16179 0.20364 0.21961 Eigenvalues --- 0.22000 0.23987 0.26722 0.28519 0.31309 Eigenvalues --- 0.37077 0.37217 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37285 0.37421 0.39089 Eigenvalues --- 0.53930 0.66264 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-6.42291427D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.01763 -0.01252 -0.00571 0.00055 0.00006 Iteration 1 RMS(Cart)= 0.00021762 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.16D-11 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93064 0.00000 0.00000 -0.00001 -0.00001 2.93063 R2 2.85031 -0.00001 0.00000 -0.00003 -0.00003 2.85028 R3 2.05406 0.00000 0.00000 0.00000 0.00000 2.05405 R4 2.05024 0.00000 0.00000 0.00000 0.00000 2.05025 R5 2.85031 -0.00001 0.00000 -0.00003 -0.00003 2.85028 R6 2.05406 0.00000 0.00000 0.00000 0.00000 2.05405 R7 2.05024 0.00000 0.00000 0.00000 0.00000 2.05025 R8 2.48623 0.00000 0.00000 0.00000 0.00000 2.48623 R9 2.03490 0.00000 0.00000 0.00001 0.00001 2.03491 R10 2.02822 0.00000 0.00000 0.00000 0.00000 2.02821 R11 2.03068 0.00000 0.00000 0.00001 0.00001 2.03068 R12 2.48623 0.00000 0.00000 0.00000 0.00000 2.48623 R13 2.02822 0.00000 0.00000 0.00000 0.00000 2.02821 R14 2.03068 0.00000 0.00000 0.00001 0.00001 2.03068 R15 2.03490 0.00000 0.00000 0.00001 0.00001 2.03491 A1 1.95550 0.00000 0.00000 0.00001 0.00001 1.95551 A2 1.89177 0.00000 0.00000 -0.00001 -0.00001 1.89176 A3 1.91200 0.00000 0.00000 0.00002 0.00002 1.91202 A4 1.90750 0.00000 0.00000 0.00000 0.00000 1.90751 A5 1.91957 0.00000 0.00000 -0.00001 -0.00001 1.91955 A6 1.87557 0.00000 0.00000 -0.00002 -0.00002 1.87555 A7 1.95550 0.00000 0.00000 0.00001 0.00001 1.95551 A8 1.89177 0.00000 0.00000 -0.00001 -0.00001 1.89176 A9 1.91200 0.00000 0.00000 0.00002 0.00002 1.91202 A10 1.90750 0.00000 0.00000 0.00000 0.00000 1.90751 A11 1.91957 0.00000 0.00000 -0.00001 -0.00001 1.91955 A12 1.87557 0.00000 0.00000 -0.00002 -0.00002 1.87555 A13 2.18124 0.00000 0.00000 0.00000 0.00000 2.18124 A14 2.01269 0.00000 0.00000 -0.00002 -0.00002 2.01267 A15 2.08925 0.00000 0.00000 0.00002 0.00002 2.08927 A16 2.12648 0.00000 0.00000 0.00000 0.00000 2.12648 A17 2.12688 0.00000 0.00000 0.00002 0.00002 2.12690 A18 2.02982 0.00000 0.00000 -0.00003 -0.00002 2.02980 A19 2.12648 0.00000 0.00000 0.00000 0.00000 2.12648 A20 2.12688 0.00000 0.00000 0.00002 0.00002 2.12690 A21 2.02982 0.00000 0.00000 -0.00003 -0.00002 2.02980 A22 2.18124 0.00000 0.00000 0.00000 0.00000 2.18124 A23 2.01269 0.00000 0.00000 -0.00002 -0.00002 2.01267 A24 2.08925 0.00000 0.00000 0.00002 0.00002 2.08927 D1 1.12017 0.00000 -0.00002 -0.00011 -0.00013 1.12004 D2 -3.05678 0.00000 -0.00002 -0.00011 -0.00012 -3.05690 D3 -1.01515 0.00000 -0.00002 -0.00012 -0.00013 -1.01529 D4 -3.05678 0.00000 -0.00002 -0.00011 -0.00012 -3.05690 D5 -0.95053 0.00000 -0.00001 -0.00010 -0.00012 -0.95065 D6 1.09109 0.00000 -0.00001 -0.00011 -0.00013 1.09096 D7 -1.01515 0.00000 -0.00002 -0.00012 -0.00013 -1.01529 D8 1.09109 0.00000 -0.00001 -0.00011 -0.00013 1.09096 D9 3.13271 0.00000 -0.00002 -0.00012 -0.00014 3.13258 D10 -2.16287 0.00000 -0.00003 -0.00020 -0.00024 -2.16311 D11 0.97944 0.00000 -0.00004 -0.00016 -0.00020 0.97924 D12 2.02322 0.00000 -0.00004 -0.00020 -0.00024 2.02298 D13 -1.11766 0.00000 -0.00004 -0.00016 -0.00020 -1.11786 D14 -0.03187 0.00000 -0.00004 -0.00017 -0.00021 -0.03208 D15 3.11044 0.00000 -0.00004 -0.00013 -0.00017 3.11027 D16 -2.16287 0.00000 -0.00003 -0.00020 -0.00024 -2.16311 D17 0.97944 0.00000 -0.00004 -0.00016 -0.00020 0.97924 D18 2.02322 0.00000 -0.00004 -0.00020 -0.00024 2.02298 D19 -1.11766 0.00000 -0.00004 -0.00016 -0.00020 -1.11786 D20 -0.03187 0.00000 -0.00004 -0.00017 -0.00021 -0.03208 D21 3.11044 0.00000 -0.00004 -0.00013 -0.00017 3.11027 D22 -3.13886 0.00000 0.00000 -0.00001 -0.00001 -3.13887 D23 0.00570 0.00000 0.00000 0.00003 0.00003 0.00574 D24 0.00198 0.00000 0.00000 -0.00006 -0.00005 0.00193 D25 -3.13664 0.00000 0.00001 -0.00001 -0.00001 -3.13664 D26 -3.13886 0.00000 0.00000 -0.00001 -0.00001 -3.13887 D27 0.00198 0.00000 0.00000 -0.00006 -0.00005 0.00193 D28 0.00570 0.00000 0.00000 0.00003 0.00003 0.00574 D29 -3.13664 0.00000 0.00001 -0.00001 -0.00001 -3.13664 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000568 0.001800 YES RMS Displacement 0.000218 0.001200 YES Predicted change in Energy=-1.360594D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5508 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5083 -DE/DX = 0.0 ! ! R3 R(1,7) 1.087 -DE/DX = 0.0 ! ! R4 R(1,16) 1.0849 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5083 -DE/DX = 0.0 ! ! R6 R(2,8) 1.087 -DE/DX = 0.0 ! ! R7 R(2,15) 1.0849 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3157 -DE/DX = 0.0 ! ! R9 R(3,9) 1.0768 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0733 -DE/DX = 0.0 ! ! R11 R(4,14) 1.0746 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3157 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0733 -DE/DX = 0.0 ! ! R14 R(5,13) 1.0746 -DE/DX = 0.0 ! ! R15 R(6,12) 1.0768 -DE/DX = 0.0 ! ! A1 A(2,1,6) 112.042 -DE/DX = 0.0 ! ! A2 A(2,1,7) 108.3903 -DE/DX = 0.0 ! ! A3 A(2,1,16) 109.5493 -DE/DX = 0.0 ! ! A4 A(6,1,7) 109.2919 -DE/DX = 0.0 ! ! A5 A(6,1,16) 109.9831 -DE/DX = 0.0 ! ! A6 A(7,1,16) 107.4621 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.042 -DE/DX = 0.0 ! ! A8 A(1,2,8) 108.3903 -DE/DX = 0.0 ! ! A9 A(1,2,15) 109.5493 -DE/DX = 0.0 ! ! A10 A(3,2,8) 109.2919 -DE/DX = 0.0 ! ! A11 A(3,2,15) 109.9831 -DE/DX = 0.0 ! ! A12 A(8,2,15) 107.4621 -DE/DX = 0.0 ! ! A13 A(2,3,4) 124.9758 -DE/DX = 0.0 ! ! A14 A(2,3,9) 115.3187 -DE/DX = 0.0 ! ! A15 A(4,3,9) 119.7055 -DE/DX = 0.0 ! ! A16 A(3,4,10) 121.8381 -DE/DX = 0.0 ! ! A17 A(3,4,14) 121.8613 -DE/DX = 0.0 ! ! A18 A(10,4,14) 116.3003 -DE/DX = 0.0 ! ! A19 A(6,5,11) 121.8381 -DE/DX = 0.0 ! ! A20 A(6,5,13) 121.8613 -DE/DX = 0.0 ! ! A21 A(11,5,13) 116.3003 -DE/DX = 0.0 ! ! A22 A(1,6,5) 124.9758 -DE/DX = 0.0 ! ! A23 A(1,6,12) 115.3187 -DE/DX = 0.0 ! ! A24 A(5,6,12) 119.7055 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.1807 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -175.1404 -DE/DX = 0.0 ! ! D3 D(6,1,2,15) -58.164 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -175.1404 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -54.4616 -DE/DX = 0.0 ! ! D6 D(7,1,2,15) 62.5149 -DE/DX = 0.0 ! ! D7 D(16,1,2,3) -58.164 -DE/DX = 0.0 ! ! D8 D(16,1,2,8) 62.5149 -DE/DX = 0.0 ! ! D9 D(16,1,2,15) 179.4913 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) -123.9234 -DE/DX = 0.0 ! ! D11 D(2,1,6,12) 56.1177 -DE/DX = 0.0 ! ! D12 D(7,1,6,5) 115.9218 -DE/DX = 0.0 ! ! D13 D(7,1,6,12) -64.0371 -DE/DX = 0.0 ! ! D14 D(16,1,6,5) -1.8261 -DE/DX = 0.0 ! ! D15 D(16,1,6,12) 178.2151 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -123.9234 -DE/DX = 0.0 ! ! D17 D(1,2,3,9) 56.1177 -DE/DX = 0.0 ! ! D18 D(8,2,3,4) 115.9218 -DE/DX = 0.0 ! ! D19 D(8,2,3,9) -64.0371 -DE/DX = 0.0 ! ! D20 D(15,2,3,4) -1.8261 -DE/DX = 0.0 ! ! D21 D(15,2,3,9) 178.2151 -DE/DX = 0.0 ! ! D22 D(2,3,4,10) -179.8436 -DE/DX = 0.0 ! ! D23 D(2,3,4,14) 0.3268 -DE/DX = 0.0 ! ! D24 D(9,3,4,10) 0.1136 -DE/DX = 0.0 ! ! D25 D(9,3,4,14) -179.716 -DE/DX = 0.0 ! ! D26 D(11,5,6,1) -179.8436 -DE/DX = 0.0 ! ! D27 D(11,5,6,12) 0.1136 -DE/DX = 0.0 ! ! D28 D(13,5,6,1) 0.3268 -DE/DX = 0.0 ! ! D29 D(13,5,6,12) -179.716 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.577761 0.517164 -1.207432 2 6 0 -0.577761 -0.517164 -1.207432 3 6 0 -1.494895 -0.341281 -0.022969 4 6 0 -1.783525 -1.279334 0.853218 5 6 0 1.783525 1.279334 0.853218 6 6 0 1.494895 0.341281 -0.022969 7 1 0 1.148052 0.394216 -2.124565 8 1 0 -1.148052 -0.394216 -2.124565 9 1 0 -1.928897 0.638614 0.081892 10 1 0 -2.446354 -1.099166 1.677923 11 1 0 2.446354 1.099166 1.677923 12 1 0 1.928897 -0.638614 0.081892 13 1 0 1.366723 2.267405 0.784431 14 1 0 -1.366723 -2.267405 0.784431 15 1 0 -0.166378 -1.521078 -1.211971 16 1 0 0.166378 1.521078 -1.211971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550828 0.000000 3 C 2.536885 1.508318 0.000000 4 C 3.612390 2.506202 1.315658 0.000000 5 C 2.506202 3.612390 3.760603 4.389833 0.000000 6 C 1.508318 2.536885 3.066713 3.760603 1.315658 7 H 1.086959 2.156427 3.455840 4.501345 3.170876 8 H 2.156427 1.086959 2.130683 3.170876 4.501345 9 H 2.821426 2.196304 1.076823 2.072342 3.845458 10 H 4.481414 3.486494 2.091100 1.073285 4.922325 11 H 3.486494 4.481414 4.527843 4.922325 1.073285 12 H 2.196304 2.821426 3.438278 3.845458 2.072342 13 H 2.766463 3.937304 3.955501 4.744276 1.074588 14 H 3.937304 2.766463 2.092433 1.074588 4.744276 15 H 2.169838 1.084942 2.137897 2.634124 3.988664 16 H 1.084942 2.169838 2.764405 3.988664 2.634124 6 7 8 9 10 6 C 0.000000 7 H 2.130683 0.000000 8 H 3.455840 2.427699 0.000000 9 H 3.438278 3.794180 2.558303 0.000000 10 H 4.527843 5.441403 4.079394 2.415565 0.000000 11 H 2.091100 4.079394 5.441403 4.679984 5.363885 12 H 1.076823 2.558303 3.794180 4.063729 4.679984 13 H 2.092433 3.466829 4.676599 3.742677 5.164464 14 H 3.955501 4.676599 3.466829 3.042128 1.824477 15 H 2.764405 2.495778 1.751094 3.073244 3.705103 16 H 2.137897 1.751094 2.495778 2.615914 4.695054 11 12 13 14 15 11 H 0.000000 12 H 2.415565 0.000000 13 H 1.824477 3.042128 0.000000 14 H 5.164464 3.742677 5.294925 0.000000 15 H 4.695054 2.615914 4.548475 2.446109 0.000000 16 H 3.705103 3.073244 2.446109 4.548475 3.060301 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.256721 0.731684 1.074589 2 6 0 -0.256721 -0.731684 1.074589 3 6 0 0.256721 -1.511713 -0.109874 4 6 0 -0.499493 -2.137327 -0.986061 5 6 0 0.499493 2.137327 -0.986061 6 6 0 -0.256721 1.511713 -0.109874 7 1 0 -0.075094 1.211524 1.991722 8 1 0 0.075094 -1.211524 1.991722 9 1 0 1.328111 -1.537724 -0.214735 10 1 0 -0.079402 -2.680767 -1.810766 11 1 0 0.079402 2.680767 -1.810766 12 1 0 -1.328111 1.537724 -0.214735 13 1 0 1.571854 2.130336 -0.917273 14 1 0 -1.571854 -2.130336 -0.917273 15 1 0 -1.341646 -0.735762 1.079128 16 1 0 1.341646 0.735762 1.079128 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7442092 2.1866575 1.7839134 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16997 -11.16968 -11.16880 -11.16861 -11.15427 Alpha occ. eigenvalues -- -11.15427 -1.09907 -1.04818 -0.97732 -0.86486 Alpha occ. eigenvalues -- -0.75868 -0.75498 -0.64666 -0.63626 -0.60000 Alpha occ. eigenvalues -- -0.59897 -0.55353 -0.52381 -0.49999 -0.47374 Alpha occ. eigenvalues -- -0.46622 -0.36011 -0.35782 Alpha virt. eigenvalues -- 0.19005 0.19674 0.28444 0.28764 0.30651 Alpha virt. eigenvalues -- 0.32443 0.33118 0.35711 0.36481 0.37662 Alpha virt. eigenvalues -- 0.38333 0.38904 0.44017 0.50064 0.52804 Alpha virt. eigenvalues -- 0.59281 0.61877 0.84680 0.90492 0.93240 Alpha virt. eigenvalues -- 0.94761 0.94782 1.01702 1.02383 1.05186 Alpha virt. eigenvalues -- 1.08798 1.09196 1.12179 1.12277 1.14996 Alpha virt. eigenvalues -- 1.19762 1.23007 1.27927 1.30673 1.34604 Alpha virt. eigenvalues -- 1.35057 1.37257 1.40327 1.40428 1.44116 Alpha virt. eigenvalues -- 1.46236 1.48701 1.62138 1.62821 1.65844 Alpha virt. eigenvalues -- 1.72964 1.76962 1.97845 2.18684 2.25564 Alpha virt. eigenvalues -- 2.49052 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.458625 0.248414 -0.090296 0.000848 -0.078344 0.267091 2 C 0.248414 5.458625 0.267091 -0.078344 0.000848 -0.090296 3 C -0.090296 0.267091 5.266731 0.549006 0.000696 0.001763 4 C 0.000848 -0.078344 0.549006 5.187654 -0.000064 0.000696 5 C -0.078344 0.000848 0.000696 -0.000064 5.187654 0.549006 6 C 0.267091 -0.090296 0.001763 0.000696 0.549006 5.266731 7 H 0.387699 -0.045023 0.003922 -0.000049 0.000534 -0.048815 8 H -0.045023 0.387699 -0.048815 0.000534 -0.000049 0.003922 9 H -0.000403 -0.041261 0.398151 -0.040207 0.000060 0.000186 10 H -0.000071 0.002630 -0.051146 0.396373 0.000004 0.000006 11 H 0.002630 -0.000071 0.000006 0.000004 0.396373 -0.051146 12 H -0.041261 -0.000403 0.000186 0.000060 -0.040207 0.398151 13 H -0.001964 0.000001 0.000027 0.000000 0.399978 -0.055069 14 H 0.000001 -0.001964 -0.055069 0.399978 0.000000 0.000027 15 H -0.041200 0.391219 -0.050525 0.001954 0.000081 -0.001259 16 H 0.391219 -0.041200 -0.001259 0.000081 0.001954 -0.050525 7 8 9 10 11 12 1 C 0.387699 -0.045023 -0.000403 -0.000071 0.002630 -0.041261 2 C -0.045023 0.387699 -0.041261 0.002630 -0.000071 -0.000403 3 C 0.003922 -0.048815 0.398151 -0.051146 0.000006 0.000186 4 C -0.000049 0.000534 -0.040207 0.396373 0.000004 0.000060 5 C 0.000534 -0.000049 0.000060 0.000004 0.396373 -0.040207 6 C -0.048815 0.003922 0.000186 0.000006 -0.051146 0.398151 7 H 0.503814 -0.001409 -0.000024 0.000001 -0.000064 -0.000155 8 H -0.001409 0.503814 -0.000155 -0.000064 0.000001 -0.000024 9 H -0.000024 -0.000155 0.461026 -0.002165 0.000001 0.000019 10 H 0.000001 -0.000064 -0.002165 0.467186 0.000000 0.000001 11 H -0.000064 0.000001 0.000001 0.000000 0.467186 -0.002165 12 H -0.000155 -0.000024 0.000019 0.000001 -0.002165 0.461026 13 H 0.000080 0.000000 0.000028 0.000000 -0.021817 0.002328 14 H 0.000000 0.000080 0.002328 -0.021817 0.000000 0.000028 15 H -0.001293 -0.023223 0.002267 0.000056 0.000001 0.001946 16 H -0.023223 -0.001293 0.001946 0.000001 0.000056 0.002267 13 14 15 16 1 C -0.001964 0.000001 -0.041200 0.391219 2 C 0.000001 -0.001964 0.391219 -0.041200 3 C 0.000027 -0.055069 -0.050525 -0.001259 4 C 0.000000 0.399978 0.001954 0.000081 5 C 0.399978 0.000000 0.000081 0.001954 6 C -0.055069 0.000027 -0.001259 -0.050525 7 H 0.000080 0.000000 -0.001293 -0.023223 8 H 0.000000 0.000080 -0.023223 -0.001293 9 H 0.000028 0.002328 0.002267 0.001946 10 H 0.000000 -0.021817 0.000056 0.000001 11 H -0.021817 0.000000 0.000001 0.000056 12 H 0.002328 0.000028 0.001946 0.002267 13 H 0.472000 0.000000 0.000004 0.002358 14 H 0.000000 0.472000 0.002358 0.000004 15 H 0.000004 0.002358 0.501008 0.002908 16 H 0.002358 0.000004 0.002908 0.501008 Mulliken atomic charges: 1 1 C -0.457964 2 C -0.457964 3 C -0.190468 4 C -0.418524 5 C -0.418524 6 C -0.190468 7 H 0.224005 8 H 0.224005 9 H 0.218204 10 H 0.209004 11 H 0.209004 12 H 0.218204 13 H 0.202045 14 H 0.202045 15 H 0.213698 16 H 0.213698 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.020261 2 C -0.020261 3 C 0.027735 4 C -0.007474 5 C -0.007474 6 C 0.027735 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 735.8179 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.3804 Tot= 0.3804 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.3019 YY= -41.8005 ZZ= -38.3906 XY= -0.1605 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5291 YY= -2.9695 ZZ= 0.4404 XY= -0.1605 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.2389 XYY= 0.0000 XXY= 0.0000 XXZ= -0.9290 XZZ= 0.0000 YZZ= 0.0000 YYZ= -8.1564 XYZ= -0.7355 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -101.9625 YYYY= -702.8230 ZZZZ= -250.3131 XXXY= -34.7188 XXXZ= 0.0000 YYYX= -40.9908 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -121.1787 XXZZ= -62.3085 YYZZ= -134.0280 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -14.5214 N-N= 2.187369135522D+02 E-N=-9.757248403234D+02 KE= 2.312792310484D+02 Symmetry A KE= 1.166988065371D+02 Symmetry B KE= 1.145804245112D+02 1|1|UNPC-CHWS-LAP65|FOpt|RHF|3-21G|C6H10|SL2010|26-Nov-2012|0||# opt h f/3-21g geom=connectivity||Title Card Required||0,1|C,0.5777613082,0.5 171643847,-1.2074322082|C,-0.5777613082,-0.5171643847,-1.2074322082|C, -1.4948945385,-0.3412810104,-0.0229687964|C,-1.7835250217,-1.279334301 9,0.8532182795|C,1.7835250217,1.2793343019,0.8532182795|C,1.4948945385 ,0.3412810104,-0.0229687964|H,1.1480521411,0.3942164427,-2.1245649356| H,-1.1480521411,-0.3942164427,-2.1245649356|H,-1.9288972902,0.63861396 14,0.0818924744|H,-2.446354333,-1.0991655824,1.6779230547|H,2.44635433 3,1.0991655824,1.6779230547|H,1.9288972902,-0.6386139614,0.0818924744| H,1.3667233072,2.2674046878,0.7844305346|H,-1.3667233072,-2.2674046878 ,0.7844305346|H,-0.1663779788,-1.5210783576,-1.2119708929|H,0.16637797 88,1.5210783576,-1.2119708929||Version=EM64W-G09RevC.01|State=1-A|HF=- 231.691667|RMSD=6.545e-009|RMSF=2.557e-006|Dipole=0.,0.,-0.1496721|Qua drupole=-1.5247936,1.1973534,0.3274403,-1.5296337,0.,0.|PG=C02 [X(C6H1 0)]||@ Standing in the middle of the road is very dangerous; you get knocked down by the traffic from both sides. -- Margaret Thatcher Job cpu time: 0 days 0 hours 1 minutes 56.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 26 13:47:01 2012.