Entering Link 1 = C:\G09W\l1.exe PID= 2760. 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 22-Oct-2012 ****************************************** %mem=250MB %chk=\\ic.ac.uk\homes\xt810\Desktop\12345\hex_anti_opt.chk -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------- hex_anti. opt ------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -4.02174 -0.21739 0. H -3.48858 -1.1451 0. H -5.09174 -0.21739 0. C -3.34646 0.95759 0. H -3.87963 1.88529 0. C -1.80646 0.95759 0. H -1.4498 0.45301 -0.87355 H -1.4498 1.96639 -0.0002 C -1.29313 0.23187 1.25755 H -1.33884 -0.82586 1.10257 H -1.9032 0.4962 2.0959 C 0.16403 0.64804 1.53153 H 0.63672 1.37705 0.90702 C 0.84972 0.09412 2.56089 H 0.38236 -0.63538 3.18882 H 1.86193 0.38729 2.74632 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! R8 R(6,9) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.54 estimate D2E/DX2 ! ! R12 R(12,13) 1.07 estimate D2E/DX2 ! ! R13 R(12,14) 1.3552 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.8865 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.2269 estimate D2E/DX2 ! ! A3 A(3,1,4) 119.8865 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.2269 estimate D2E/DX2 ! ! A5 A(1,4,6) 119.8865 estimate D2E/DX2 ! ! A6 A(5,4,6) 119.8865 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.4712 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.4712 estimate D2E/DX2 ! ! A9 A(4,6,9) 109.4712 estimate D2E/DX2 ! ! A10 A(7,6,8) 109.4713 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.4712 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.4712 estimate D2E/DX2 ! ! A15 A(6,9,12) 109.4712 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.4713 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A19 A(9,12,13) 119.8865 estimate D2E/DX2 ! ! A20 A(9,12,14) 120.2269 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.8865 estimate D2E/DX2 ! ! A22 A(12,14,15) 120.2269 estimate D2E/DX2 ! ! A23 A(12,14,16) 119.8865 estimate D2E/DX2 ! ! A24 A(15,14,16) 119.8865 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 180.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.0 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.0 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 180.0 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 59.9889 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 179.9889 estimate D2E/DX2 ! ! D7 D(1,4,6,9) -60.0111 estimate D2E/DX2 ! ! D8 D(5,4,6,7) -120.0111 estimate D2E/DX2 ! ! D9 D(5,4,6,8) -0.0111 estimate D2E/DX2 ! ! D10 D(5,4,6,9) 119.9889 estimate D2E/DX2 ! ! D11 D(4,6,9,10) 80.0343 estimate D2E/DX2 ! ! D12 D(4,6,9,11) -39.9657 estimate D2E/DX2 ! ! D13 D(4,6,9,12) -159.9657 estimate D2E/DX2 ! ! D14 D(7,6,9,10) -39.9657 estimate D2E/DX2 ! ! D15 D(7,6,9,11) -159.9657 estimate D2E/DX2 ! ! D16 D(7,6,9,12) 80.0343 estimate D2E/DX2 ! ! D17 D(8,6,9,10) -159.9657 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 80.0343 estimate D2E/DX2 ! ! D19 D(8,6,9,12) -39.9657 estimate D2E/DX2 ! ! D20 D(6,9,12,13) 2.7117 estimate D2E/DX2 ! ! D21 D(6,9,12,14) -177.2883 estimate D2E/DX2 ! ! D22 D(10,9,12,13) 122.7117 estimate D2E/DX2 ! ! D23 D(10,9,12,14) -57.2883 estimate D2E/DX2 ! ! D24 D(11,9,12,13) -117.2883 estimate D2E/DX2 ! ! D25 D(11,9,12,14) 62.7117 estimate D2E/DX2 ! ! D26 D(9,12,14,15) 0.0 estimate D2E/DX2 ! ! D27 D(9,12,14,16) 180.0 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 180.0 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.021739 -0.217391 0.000000 2 1 0 -3.488575 -1.145096 0.000000 3 1 0 -5.091739 -0.217391 0.000000 4 6 0 -3.346465 0.957586 0.000000 5 1 0 -3.879629 1.885291 0.000000 6 6 0 -1.806465 0.957586 0.000000 7 1 0 -1.449799 0.453014 -0.873554 8 1 0 -1.449799 1.966392 -0.000195 9 6 0 -1.293131 0.231867 1.257545 10 1 0 -1.338840 -0.825864 1.102572 11 1 0 -1.903201 0.496203 2.095901 12 6 0 0.164034 0.648042 1.531529 13 1 0 0.636720 1.377052 0.907019 14 6 0 0.849717 0.094124 2.560888 15 1 0 0.382364 -0.635380 3.188824 16 1 0 1.861928 0.387288 2.746321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.852234 0.000000 4 C 1.355200 2.107479 2.103938 0.000000 5 H 2.107479 3.055514 2.427032 1.070000 0.000000 6 C 2.507591 2.692725 3.489068 1.540000 2.271265 7 H 2.797752 2.733800 3.804769 2.148263 2.952726 8 H 3.373987 3.719942 4.246486 2.148263 2.431183 9 C 3.037854 2.880525 4.026497 2.514810 3.317409 10 H 2.963756 2.436993 3.958555 2.902915 3.875775 11 H 3.064347 3.098399 3.881854 2.586249 3.198223 12 C 4.540402 4.347699 5.542356 3.842525 4.497508 13 H 5.006613 4.919551 6.014996 4.106629 4.634479 14 C 5.512375 5.187928 6.477353 4.991158 5.668610 15 H 5.453388 5.041089 6.348946 5.158518 5.889564 16 H 6.521154 6.206316 7.500760 5.915646 6.538483 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 C 1.540000 2.148263 2.148263 0.000000 10 H 2.148263 2.356462 3.004180 1.070000 0.000000 11 H 2.148263 3.004181 2.600125 1.070000 1.747303 12 C 2.514809 2.902915 2.586249 1.540000 2.148263 13 H 2.639657 2.894451 2.350302 2.271265 2.965454 14 C 3.789330 4.148731 3.918202 2.511867 2.786189 15 H 4.182955 4.587410 4.505095 2.699859 2.711323 16 H 4.617859 4.906663 4.583061 3.492135 3.797178 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 H 2.939479 1.070000 0.000000 14 C 2.820717 1.355200 2.103938 0.000000 15 H 2.774666 2.107479 3.053066 1.070000 0.000000 16 H 3.822448 2.103938 2.421528 1.070000 1.852234 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.574410 -0.752842 0.128115 2 1 0 2.089924 -1.347297 0.874303 3 1 0 3.521606 -1.058348 -0.264803 4 6 0 1.992486 0.385669 -0.321023 5 1 0 2.476972 0.980124 -1.067211 6 6 0 0.629231 0.825369 0.244487 7 1 0 0.712859 0.975554 1.300588 8 1 0 0.327198 1.739266 -0.222920 9 6 0 -0.419681 -0.266412 -0.037285 10 1 0 -0.321430 -1.050176 0.684491 11 1 0 -0.265863 -0.663997 -1.018695 12 6 0 -1.831385 0.342065 0.054624 13 1 0 -1.949617 1.388687 0.243049 14 6 0 -2.924453 -0.443515 -0.102327 15 1 0 -2.812541 -1.490795 -0.290955 16 1 0 -3.902756 -0.015021 -0.037396 --------------------------------------------------------------------- Rotational constants (GHZ): 11.8129910 1.5055363 1.3922382 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.6687337825 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.676034210 A.U. after 12 cycles Convg = 0.3387D-08 -V/T = 2.0023 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17786 -11.17582 -11.16509 -11.16400 -11.15983 Alpha occ. eigenvalues -- -11.15815 -1.09491 -1.04007 -0.96722 -0.86336 Alpha occ. eigenvalues -- -0.76323 -0.75348 -0.65198 -0.62994 -0.61583 Alpha occ. eigenvalues -- -0.58184 -0.55697 -0.51213 -0.50975 -0.48684 Alpha occ. eigenvalues -- -0.46091 -0.35326 -0.34882 Alpha virt. eigenvalues -- 0.17109 0.18115 0.28106 0.28299 0.30433 Alpha virt. eigenvalues -- 0.32226 0.33249 0.34862 0.36688 0.38158 Alpha virt. eigenvalues -- 0.38675 0.42987 0.46345 0.48466 0.51925 Alpha virt. eigenvalues -- 0.55321 0.57272 0.87873 0.89797 0.95100 Alpha virt. eigenvalues -- 0.96095 0.97449 0.98942 1.02943 1.05541 Alpha virt. eigenvalues -- 1.08524 1.09367 1.09937 1.10196 1.14041 Alpha virt. eigenvalues -- 1.18680 1.19945 1.31412 1.32294 1.33008 Alpha virt. eigenvalues -- 1.37412 1.39057 1.39662 1.42325 1.44223 Alpha virt. eigenvalues -- 1.44729 1.48894 1.57349 1.62500 1.66810 Alpha virt. eigenvalues -- 1.74279 1.79115 2.01538 2.05380 2.17864 Alpha virt. eigenvalues -- 2.57890 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.235312 0.400517 0.394570 0.526360 -0.039558 -0.093235 2 H 0.400517 0.462916 -0.018884 -0.054167 0.001892 -0.001746 3 H 0.394570 -0.018884 0.460817 -0.049245 -0.001439 0.002428 4 C 0.526360 -0.054167 -0.049245 5.293586 0.402522 0.277865 5 H -0.039558 0.001892 -0.001439 0.402522 0.439832 -0.030760 6 C -0.093235 -0.001746 0.002428 0.277865 -0.030760 5.458583 7 H -0.001543 0.000563 -0.000027 -0.041495 0.001360 0.387819 8 H 0.003322 0.000052 -0.000047 -0.042162 -0.002036 0.390634 9 C -0.004400 0.000501 0.000001 -0.085790 0.001895 0.236370 10 H 0.001342 0.001064 -0.000003 -0.000343 -0.000027 -0.041744 11 H 0.001782 0.000089 -0.000034 -0.001255 0.000222 -0.045216 12 C 0.000092 -0.000009 0.000000 0.005312 -0.000040 -0.076415 13 H -0.000001 0.000000 0.000000 0.000056 -0.000001 -0.003374 14 C -0.000002 0.000000 0.000000 -0.000094 0.000000 0.003691 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000008 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000069 7 8 9 10 11 12 1 C -0.001543 0.003322 -0.004400 0.001342 0.001782 0.000092 2 H 0.000563 0.000052 0.000501 0.001064 0.000089 -0.000009 3 H -0.000027 -0.000047 0.000001 -0.000003 -0.000034 0.000000 4 C -0.041495 -0.042162 -0.085790 -0.000343 -0.001255 0.005312 5 H 0.001360 -0.002036 0.001895 -0.000027 0.000222 -0.000040 6 C 0.387819 0.390634 0.236370 -0.041744 -0.045216 -0.076415 7 H 0.481687 -0.022951 -0.044440 -0.003217 0.003024 0.001548 8 H -0.022951 0.498417 -0.045214 0.003012 0.000125 -0.003704 9 C -0.044440 -0.045214 5.458750 0.388039 0.388124 0.260313 10 H -0.003217 0.003012 0.388039 0.486826 -0.021816 -0.045229 11 H 0.003024 0.000125 0.388124 -0.021816 0.474990 -0.043699 12 C 0.001548 -0.003704 0.260313 -0.045229 -0.043699 5.298733 13 H 0.000551 0.002246 -0.033045 0.001612 0.001548 0.399668 14 C -0.000053 0.000208 -0.086091 -0.001337 -0.002094 0.538737 15 H 0.000001 0.000004 -0.001161 0.000800 0.000659 -0.054044 16 H 0.000001 -0.000004 0.002501 -0.000013 -0.000016 -0.050438 13 14 15 16 1 C -0.000001 -0.000002 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000056 -0.000094 0.000000 0.000000 5 H -0.000001 0.000000 0.000000 0.000000 6 C -0.003374 0.003691 0.000008 -0.000069 7 H 0.000551 -0.000053 0.000001 0.000001 8 H 0.002246 0.000208 0.000004 -0.000004 9 C -0.033045 -0.086091 -0.001161 0.002501 10 H 0.001612 -0.001337 0.000800 -0.000013 11 H 0.001548 -0.002094 0.000659 -0.000016 12 C 0.399668 0.538737 -0.054044 -0.050438 13 H 0.447460 -0.039702 0.001977 -0.001392 14 C -0.039702 5.219082 0.400312 0.393975 15 H 0.001977 0.400312 0.463206 -0.019134 16 H -0.001392 0.393975 -0.019134 0.465082 Mulliken atomic charges: 1 1 C -0.424559 2 H 0.207211 3 H 0.211862 4 C -0.231150 5 H 0.226139 6 C -0.464840 7 H 0.237173 8 H 0.218096 9 C -0.436351 10 H 0.231033 11 H 0.243566 12 C -0.230825 13 H 0.222397 14 C -0.426632 15 H 0.207372 16 H 0.209507 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.005486 4 C -0.005011 6 C -0.009571 9 C 0.038247 12 C -0.008428 14 C -0.009752 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 872.3965 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1041 Y= 0.1899 Z= -0.0253 Tot= 0.2180 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.4737 YY= -37.1554 ZZ= -40.6448 XY= -0.5209 XZ= -1.1338 YZ= -0.7774 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3824 YY= 1.9359 ZZ= -1.5535 XY= -0.5209 XZ= -1.1338 YZ= -0.7774 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.5448 YYY= 0.4920 ZZZ= 0.6976 XYY= -1.9788 XXY= -1.9241 XXZ= -5.6998 XZZ= 4.4870 YZZ= 0.3962 YYZ= 0.2325 XYZ= -4.0107 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -949.8685 YYYY= -148.0656 ZZZZ= -69.0028 XXXY= -16.4784 XXXZ= -21.5810 YYYX= 0.7902 YYYZ= -2.7919 ZZZX= -1.2867 ZZZY= -0.8980 XXYY= -181.8357 XXZZ= -192.5998 YYZZ= -35.7762 XXYZ= -1.3694 YYXZ= 0.2392 ZZXY= 1.5003 N-N= 2.136687337825D+02 E-N=-9.654494173167D+02 KE= 2.311425140707D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.019018308 0.050724923 -0.000648547 2 1 -0.003337414 -0.004130439 -0.000972379 3 1 -0.001986829 -0.005384880 0.000682075 4 6 -0.008940749 -0.051365831 -0.006467543 5 1 0.000554906 0.003144139 0.000248105 6 6 -0.029636320 -0.000182907 0.010563771 7 1 0.004851206 -0.001402754 -0.009149285 8 1 0.003636462 0.008422174 -0.001656562 9 6 0.025894812 0.021056346 -0.010939605 10 1 -0.001688395 -0.008935795 0.001412653 11 1 -0.004619115 0.001234683 0.007116368 12 6 0.013129172 -0.037370805 0.047539282 13 1 -0.001424703 0.002045558 -0.003100929 14 6 -0.020230689 0.026845264 -0.043113507 15 1 0.002627072 -0.002158124 0.003659835 16 1 0.002152276 -0.002541552 0.004826270 ------------------------------------------------------------------- Cartesian Forces: Max 0.051365831 RMS 0.017817840 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.043171193 RMS 0.009085894 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 0.01219 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=-1.57177834D-02 EMin= 2.36824043D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.07890870 RMS(Int)= 0.00181789 Iteration 2 RMS(Cart)= 0.00348884 RMS(Int)= 0.00019294 Iteration 3 RMS(Cart)= 0.00000511 RMS(Int)= 0.00019289 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019289 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00192 0.00000 0.00494 0.00494 2.02695 R2 2.02201 0.00199 0.00000 0.00512 0.00512 2.02713 R3 2.56096 -0.04255 0.00000 -0.07667 -0.07667 2.48429 R4 2.02201 0.00245 0.00000 0.00631 0.00631 2.02832 R5 2.91018 -0.00531 0.00000 -0.01764 -0.01764 2.89254 R6 2.02201 0.00975 0.00000 0.02512 0.02512 2.04713 R7 2.02201 0.00915 0.00000 0.02359 0.02359 2.04560 R8 2.91018 0.01124 0.00000 0.03736 0.03736 2.94753 R9 2.02201 0.00870 0.00000 0.02242 0.02242 2.04443 R10 2.02201 0.00851 0.00000 0.02194 0.02194 2.04395 R11 2.91018 -0.00536 0.00000 -0.01782 -0.01782 2.89236 R12 2.02201 0.00257 0.00000 0.00663 0.00663 2.02864 R13 2.56096 -0.04317 0.00000 -0.07778 -0.07778 2.48317 R14 2.02201 0.00247 0.00000 0.00637 0.00637 2.02838 R15 2.02201 0.00218 0.00000 0.00561 0.00561 2.02762 A1 2.09241 -0.00697 0.00000 -0.03965 -0.03965 2.05276 A2 2.09836 0.00305 0.00000 0.01733 0.01733 2.11568 A3 2.09241 0.00392 0.00000 0.02232 0.02231 2.11473 A4 2.09836 -0.00572 0.00000 -0.02127 -0.02127 2.07708 A5 2.09241 0.01558 0.00000 0.06611 0.06611 2.15852 A6 2.09241 -0.00986 0.00000 -0.04484 -0.04484 2.04758 A7 1.91063 -0.00463 0.00000 -0.01692 -0.01761 1.89302 A8 1.91063 -0.00274 0.00000 -0.00456 -0.00476 1.90587 A9 1.91063 0.01289 0.00000 0.06363 0.06324 1.97388 A10 1.91063 0.00001 0.00000 -0.02938 -0.02967 1.88096 A11 1.91063 -0.00155 0.00000 0.00282 0.00258 1.91321 A12 1.91063 -0.00398 0.00000 -0.01558 -0.01589 1.89475 A13 1.91063 -0.00249 0.00000 -0.00549 -0.00536 1.90527 A14 1.91063 -0.00356 0.00000 -0.00825 -0.00873 1.90190 A15 1.91063 0.01407 0.00000 0.06754 0.06722 1.97786 A16 1.91063 0.00066 0.00000 -0.02310 -0.02347 1.88716 A17 1.91063 -0.00530 0.00000 -0.02511 -0.02544 1.88519 A18 1.91063 -0.00337 0.00000 -0.00558 -0.00619 1.90445 A19 2.09241 -0.01020 0.00000 -0.04773 -0.04774 2.04468 A20 2.09836 0.01428 0.00000 0.06056 0.06056 2.15891 A21 2.09241 -0.00407 0.00000 -0.01283 -0.01284 2.07958 A22 2.09836 0.00218 0.00000 0.01243 0.01243 2.11079 A23 2.09241 0.00440 0.00000 0.02504 0.02503 2.11745 A24 2.09241 -0.00658 0.00000 -0.03747 -0.03747 2.05494 D1 3.14159 -0.00089 0.00000 -0.02158 -0.02160 3.12000 D2 0.00000 -0.00080 0.00000 -0.01836 -0.01835 -0.01835 D3 0.00000 -0.00064 0.00000 -0.01567 -0.01568 -0.01568 D4 3.14159 -0.00055 0.00000 -0.01244 -0.01243 3.12916 D5 1.04700 0.00181 0.00000 -0.01347 -0.01363 1.03338 D6 3.14140 -0.00270 0.00000 -0.06261 -0.06263 3.07877 D7 -1.04739 -0.00136 0.00000 -0.04552 -0.04532 -1.09271 D8 -2.09459 0.00190 0.00000 -0.01026 -0.01043 -2.10502 D9 -0.00019 -0.00261 0.00000 -0.05939 -0.05943 -0.05962 D10 2.09420 -0.00127 0.00000 -0.04231 -0.04212 2.05208 D11 1.39686 -0.00253 0.00000 -0.07646 -0.07635 1.32051 D12 -0.69753 0.00037 0.00000 -0.03976 -0.03950 -0.73703 D13 -2.79193 -0.00194 0.00000 -0.06922 -0.06900 -2.86093 D14 -0.69753 -0.00381 0.00000 -0.09643 -0.09667 -0.79420 D15 -2.79193 -0.00091 0.00000 -0.05972 -0.05982 -2.85175 D16 1.39686 -0.00322 0.00000 -0.08919 -0.08932 1.30754 D17 -2.79193 -0.00044 0.00000 -0.05263 -0.05276 -2.84468 D18 1.39686 0.00247 0.00000 -0.01592 -0.01590 1.38096 D19 -0.69753 0.00016 0.00000 -0.04539 -0.04540 -0.74294 D20 0.04733 0.00010 0.00000 0.00871 0.00894 0.05627 D21 -3.09426 -0.00010 0.00000 0.00142 0.00171 -3.09256 D22 2.14172 0.00241 0.00000 0.02796 0.02765 2.16937 D23 -0.99987 0.00221 0.00000 0.02067 0.02042 -0.97945 D24 -2.04707 -0.00209 0.00000 -0.01912 -0.01913 -2.06619 D25 1.09453 -0.00229 0.00000 -0.02641 -0.02636 1.06816 D26 0.00000 0.00027 0.00000 0.00772 0.00776 0.00776 D27 3.14159 0.00044 0.00000 0.01152 0.01157 -3.13003 D28 3.14159 0.00007 0.00000 0.00042 0.00038 -3.14121 D29 0.00000 0.00023 0.00000 0.00423 0.00419 0.00419 Item Value Threshold Converged? Maximum Force 0.043171 0.000450 NO RMS Force 0.009086 0.000300 NO Maximum Displacement 0.216886 0.001800 NO RMS Displacement 0.077117 0.001200 NO Predicted change in Energy=-8.636973D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.077090 -0.200812 -0.081093 2 1 0 -3.598291 -1.160042 -0.114771 3 1 0 -5.149305 -0.179156 -0.105389 4 6 0 -3.375443 0.909175 -0.018907 5 1 0 -3.890708 1.850674 -0.006983 6 6 0 -1.846116 0.944653 0.034334 7 1 0 -1.460563 0.457476 -0.853097 8 1 0 -1.513125 1.974500 0.016958 9 6 0 -1.262031 0.255376 1.305796 10 1 0 -1.326660 -0.818240 1.189144 11 1 0 -1.857690 0.537129 2.163519 12 6 0 0.201620 0.615309 1.571923 13 1 0 0.658669 1.327955 0.911873 14 6 0 0.909523 0.108863 2.556343 15 1 0 0.481478 -0.605986 3.233020 16 1 0 1.931112 0.396447 2.714181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072616 0.000000 3 H 1.072710 1.835176 0.000000 4 C 1.314628 2.083390 2.082914 0.000000 5 H 2.061268 3.026804 2.390390 1.073341 0.000000 6 C 2.510510 2.742643 3.491924 1.530665 2.236725 7 H 2.806340 2.780534 3.817223 2.136977 2.926177 8 H 3.363854 3.767044 4.227885 2.145794 2.380926 9 C 3.171139 3.078884 4.158265 2.578527 3.343398 10 H 3.091858 2.641464 4.086180 2.939535 3.889494 11 H 3.241693 3.331769 4.061494 2.684209 3.251098 12 C 4.658955 4.520633 5.663651 3.925873 4.556997 13 H 5.074496 5.036450 6.085948 4.161224 4.670584 14 C 5.649626 5.391230 6.623985 5.062939 5.713735 15 H 5.650491 5.306524 6.559945 5.267503 5.970663 16 H 6.653477 6.403118 7.642879 5.991008 6.588861 6 7 8 9 10 6 C 0.000000 7 H 1.083294 0.000000 8 H 1.082483 1.749606 0.000000 9 C 1.559768 2.177402 2.163225 0.000000 10 H 2.170533 2.411666 3.034499 1.081866 0.000000 11 H 2.167865 3.043687 2.606240 1.081612 1.751692 12 C 2.581834 2.944230 2.684337 1.530571 2.130075 13 H 2.681593 2.892058 2.436305 2.234880 2.936760 14 C 3.827874 4.166909 3.974708 2.510176 2.780156 15 H 4.248973 4.647455 4.580437 2.737875 2.737123 16 H 4.663642 4.922667 4.650594 3.492794 3.796613 11 12 13 14 15 11 H 0.000000 12 C 2.144028 0.000000 13 H 2.919604 1.073511 0.000000 14 C 2.827578 1.314039 2.062376 0.000000 15 H 2.814650 2.080655 3.026425 1.073371 0.000000 16 H 3.831193 2.084177 2.394813 1.072968 1.837255 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.664145 -0.707517 0.135478 2 1 0 2.246775 -1.335240 0.898545 3 1 0 3.623643 -0.977662 -0.260871 4 6 0 2.026131 0.358514 -0.294362 5 1 0 2.485722 0.972765 -1.045049 6 6 0 0.649571 0.788209 0.218844 7 1 0 0.718360 0.954824 1.287036 8 1 0 0.373830 1.726682 -0.244843 9 6 0 -0.467914 -0.258974 -0.076977 10 1 0 -0.367253 -1.089247 0.609280 11 1 0 -0.339171 -0.636026 -1.082532 12 6 0 -1.882557 0.306843 0.068906 13 1 0 -1.970946 1.351460 0.299963 14 6 0 -2.973525 -0.410244 -0.080336 15 1 0 -2.918569 -1.457043 -0.311239 16 1 0 -3.947495 0.028499 0.020395 --------------------------------------------------------------------- Rotational constants (GHZ): 12.7385825 1.4360780 1.3419432 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.7992835327 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.684004899 A.U. after 11 cycles Convg = 0.5022D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000156797 0.001243273 -0.000670207 2 1 -0.001829617 -0.002638500 0.000275341 3 1 -0.000326416 -0.002328982 -0.000416907 4 6 0.006996895 -0.001683122 0.001850778 5 1 0.001287369 0.002277548 0.001347097 6 6 -0.004108662 0.000168368 0.002967463 7 1 0.003306017 0.000350917 -0.000147157 8 1 -0.000078302 0.000977804 -0.000711265 9 6 0.004246725 0.003397821 -0.004168989 10 1 -0.003666362 -0.001473937 0.000771345 11 1 -0.001313611 0.000321679 0.000802001 12 6 -0.005757905 -0.000227163 -0.002973035 13 1 -0.000615672 0.001605825 -0.002108333 14 6 -0.000215930 0.000496463 -0.000724651 15 1 0.002118832 -0.001052209 0.002323135 16 1 0.000113434 -0.001435783 0.001583385 ------------------------------------------------------------------- Cartesian Forces: Max 0.006996895 RMS 0.002290029 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006292002 RMS 0.002091608 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= -7.97D-03 DEPred=-8.64D-03 R= 9.23D-01 SS= 1.41D+00 RLast= 3.14D-01 DXNew= 5.0454D-01 9.4216D-01 Trust test= 9.23D-01 RLast= 3.14D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00241 0.01233 0.01237 Eigenvalues --- 0.02681 0.02681 0.02681 0.02695 0.03915 Eigenvalues --- 0.03917 0.05280 0.05319 0.09286 0.09376 Eigenvalues --- 0.12818 0.12863 0.14722 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16034 0.20952 0.22000 Eigenvalues --- 0.22005 0.23851 0.28001 0.28519 0.29848 Eigenvalues --- 0.36576 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37362 Eigenvalues --- 0.53929 0.59434 RFO step: Lambda=-2.55393876D-03 EMin= 2.36710157D-03 Quartic linear search produced a step of 0.00560. Iteration 1 RMS(Cart)= 0.10927661 RMS(Int)= 0.00433452 Iteration 2 RMS(Cart)= 0.00702479 RMS(Int)= 0.00003969 Iteration 3 RMS(Cart)= 0.00001781 RMS(Int)= 0.00003844 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003844 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02695 0.00153 0.00003 0.00429 0.00432 2.03127 R2 2.02713 0.00029 0.00003 0.00102 0.00105 2.02818 R3 2.48429 0.00442 -0.00043 0.00418 0.00375 2.48804 R4 2.02832 0.00139 0.00004 0.00399 0.00403 2.03235 R5 2.89254 -0.00598 -0.00010 -0.02141 -0.02151 2.87103 R6 2.04713 0.00114 0.00014 0.00427 0.00441 2.05154 R7 2.04560 0.00092 0.00013 0.00361 0.00374 2.04934 R8 2.94753 -0.00629 0.00021 -0.01971 -0.01950 2.92804 R9 2.04443 0.00160 0.00013 0.00535 0.00547 2.04990 R10 2.04395 0.00144 0.00012 0.00491 0.00503 2.04898 R11 2.89236 -0.00464 -0.00010 -0.01683 -0.01693 2.87543 R12 2.02864 0.00210 0.00004 0.00587 0.00591 2.03455 R13 2.48317 0.00424 -0.00044 0.00379 0.00336 2.48653 R14 2.02838 0.00132 0.00004 0.00380 0.00384 2.03221 R15 2.02762 -0.00004 0.00003 0.00017 0.00020 2.02781 A1 2.05276 -0.00348 -0.00022 -0.02315 -0.02338 2.02938 A2 2.11568 0.00220 0.00010 0.01424 0.01433 2.13002 A3 2.11473 0.00128 0.00012 0.00893 0.00906 2.12378 A4 2.07708 0.00126 -0.00012 0.00833 0.00820 2.08528 A5 2.15852 0.00210 0.00037 0.01267 0.01304 2.17156 A6 2.04758 -0.00336 -0.00025 -0.02099 -0.02124 2.02633 A7 1.89302 0.00281 -0.00010 0.01856 0.01841 1.91144 A8 1.90587 0.00125 -0.00003 0.00639 0.00635 1.91222 A9 1.97388 -0.00436 0.00035 -0.01539 -0.01501 1.95887 A10 1.88096 -0.00112 -0.00017 -0.00878 -0.00902 1.87195 A11 1.91321 -0.00004 0.00001 -0.00534 -0.00526 1.90795 A12 1.89475 0.00156 -0.00009 0.00467 0.00460 1.89935 A13 1.90527 0.00035 -0.00003 -0.00227 -0.00223 1.90304 A14 1.90190 0.00074 -0.00005 -0.00348 -0.00350 1.89840 A15 1.97786 -0.00454 0.00038 -0.01507 -0.01465 1.96321 A16 1.88716 -0.00134 -0.00013 -0.01251 -0.01278 1.87438 A17 1.88519 0.00284 -0.00014 0.02132 0.02115 1.90634 A18 1.90445 0.00206 -0.00003 0.01200 0.01189 1.91633 A19 2.04468 -0.00261 -0.00027 -0.01687 -0.01714 2.02753 A20 2.15891 0.00172 0.00034 0.01072 0.01106 2.16997 A21 2.07958 0.00089 -0.00007 0.00618 0.00610 2.08568 A22 2.11079 0.00267 0.00007 0.01686 0.01692 2.12771 A23 2.11745 0.00083 0.00014 0.00631 0.00645 2.12390 A24 2.05494 -0.00350 -0.00021 -0.02315 -0.02337 2.03158 D1 3.12000 0.00043 -0.00012 0.01493 0.01484 3.13484 D2 -0.01835 0.00033 -0.00010 0.00838 0.00825 -0.01010 D3 -0.01568 0.00031 -0.00009 0.01139 0.01133 -0.00435 D4 3.12916 0.00021 -0.00007 0.00484 0.00474 3.13390 D5 1.03338 -0.00100 -0.00008 -0.08907 -0.08923 0.94415 D6 3.07877 -0.00007 -0.00035 -0.08558 -0.08591 2.99286 D7 -1.09271 -0.00008 -0.00025 -0.08531 -0.08556 -1.17827 D8 -2.10502 -0.00111 -0.00006 -0.09556 -0.09567 -2.20069 D9 -0.05962 -0.00017 -0.00033 -0.09207 -0.09235 -0.15197 D10 2.05208 -0.00019 -0.00024 -0.09181 -0.09200 1.96008 D11 1.32051 -0.00112 -0.00043 -0.16536 -0.16577 1.15474 D12 -0.73703 -0.00013 -0.00022 -0.14701 -0.14720 -0.88423 D13 -2.86093 -0.00025 -0.00039 -0.14975 -0.15012 -3.01105 D14 -0.79420 -0.00175 -0.00054 -0.17491 -0.17547 -0.96967 D15 -2.85175 -0.00076 -0.00033 -0.15655 -0.15690 -3.00864 D16 1.30754 -0.00088 -0.00050 -0.15929 -0.15982 1.14773 D17 -2.84468 -0.00128 -0.00030 -0.16403 -0.16432 -3.00901 D18 1.38096 -0.00029 -0.00009 -0.14567 -0.14575 1.23521 D19 -0.74294 -0.00041 -0.00025 -0.14841 -0.14867 -0.89161 D20 0.05627 0.00001 0.00005 0.01532 0.01540 0.07167 D21 -3.09256 0.00010 0.00001 0.02068 0.02069 -3.07187 D22 2.16937 -0.00047 0.00015 0.01773 0.01781 2.18719 D23 -0.97945 -0.00038 0.00011 0.02309 0.02310 -0.95635 D24 -2.06619 0.00064 -0.00011 0.02128 0.02126 -2.04493 D25 1.06816 0.00073 -0.00015 0.02664 0.02655 1.09472 D26 0.00776 -0.00001 0.00004 -0.00149 -0.00146 0.00629 D27 -3.13003 -0.00018 0.00006 -0.00689 -0.00684 -3.13687 D28 -3.14121 0.00007 0.00000 0.00388 0.00390 -3.13731 D29 0.00419 -0.00010 0.00002 -0.00152 -0.00148 0.00271 Item Value Threshold Converged? Maximum Force 0.006292 0.000450 NO RMS Force 0.002092 0.000300 NO Maximum Displacement 0.355470 0.001800 NO RMS Displacement 0.108939 0.001200 NO Predicted change in Energy=-1.637273D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.037767 -0.243551 -0.153293 2 1 0 -3.541258 -1.192868 -0.240982 3 1 0 -5.109929 -0.262195 -0.198208 4 6 0 -3.371448 0.881854 -0.001804 5 1 0 -3.910085 1.809506 0.075491 6 6 0 -1.857457 0.979286 0.079218 7 1 0 -1.416012 0.495204 -0.786451 8 1 0 -1.558700 2.021435 0.052206 9 6 0 -1.296500 0.331666 1.370229 10 1 0 -1.476512 -0.737530 1.336738 11 1 0 -1.839409 0.725236 2.222290 12 6 0 0.193608 0.583569 1.547501 13 1 0 0.657621 1.222130 0.815329 14 6 0 0.920982 0.078424 2.520705 15 1 0 0.498434 -0.566729 3.270184 16 1 0 1.969812 0.287886 2.607699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074902 0.000000 3 H 1.073264 1.824476 0.000000 4 C 1.316612 2.095355 2.090393 0.000000 5 H 2.069707 3.041453 2.409664 1.075473 0.000000 6 C 2.510606 2.766941 3.492394 1.519285 2.214173 7 H 2.796471 2.768355 3.816374 2.142172 2.948005 8 H 3.364248 3.787907 4.229527 2.141872 2.361031 9 C 3.188502 3.155811 4.165923 2.547664 3.269738 10 H 3.004037 2.638126 3.972874 2.829291 3.741713 11 H 3.378568 3.555716 4.186900 2.705229 3.173655 12 C 4.634799 4.505954 5.647152 3.898582 4.528800 13 H 5.013294 4.957680 6.041119 4.125153 4.664366 14 C 5.642972 5.399508 6.624229 5.043165 5.684623 15 H 5.692254 5.388825 6.601228 5.270700 5.940336 16 H 6.632987 6.378049 7.635341 5.974225 6.580319 6 7 8 9 10 6 C 0.000000 7 H 1.085629 0.000000 8 H 1.084463 1.747309 0.000000 9 C 1.549450 2.166171 2.158993 0.000000 10 H 2.161928 2.455855 3.044448 1.084761 0.000000 11 H 2.158153 3.047081 2.543264 1.084276 1.748022 12 C 2.553295 2.836550 2.715502 1.521611 2.139865 13 H 2.631815 2.719204 2.476555 2.217979 2.943919 14 C 3.806854 4.070937 4.002200 2.510967 2.795628 15 H 4.257070 4.609673 4.613651 2.763825 2.769078 16 H 4.638883 4.798649 4.688937 3.493142 3.813655 11 12 13 14 15 11 H 0.000000 12 C 2.146758 0.000000 13 H 2.908884 1.076636 0.000000 14 C 2.850821 1.315816 2.070201 0.000000 15 H 2.869280 2.093738 3.041656 1.075401 0.000000 16 H 3.853567 2.089581 2.409823 1.073073 1.825981 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.663158 -0.699101 0.195910 2 1 0 2.257374 -1.313163 0.979288 3 1 0 3.631115 -0.978792 -0.173857 4 6 0 2.013421 0.340543 -0.284142 5 1 0 2.461100 0.930418 -1.064061 6 6 0 0.638951 0.786034 0.185534 7 1 0 0.650495 0.923259 1.262394 8 1 0 0.396824 1.745380 -0.258414 9 6 0 -0.467286 -0.231950 -0.189623 10 1 0 -0.301930 -1.152612 0.359692 11 1 0 -0.383617 -0.464871 -1.245276 12 6 0 -1.864419 0.288687 0.114116 13 1 0 -1.925559 1.300260 0.477609 14 6 0 -2.967462 -0.411543 -0.041913 15 1 0 -2.951117 -1.425967 -0.398514 16 1 0 -3.932862 0.000065 0.181846 --------------------------------------------------------------------- Rotational constants (GHZ): 12.7818996 1.4419054 1.3539039 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.2647311694 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.685829392 A.U. after 11 cycles Convg = 0.9256D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000199589 0.000590992 -0.000423737 2 1 -0.000046116 -0.000063618 -0.000405344 3 1 -0.000040809 -0.000239052 0.000220581 4 6 0.000701868 0.000210443 -0.000023215 5 1 -0.000494046 -0.000311753 0.000836036 6 6 -0.000129095 -0.001278964 -0.000674470 7 1 0.000965967 -0.000009750 0.000645925 8 1 -0.000507830 -0.000075341 0.000027145 9 6 0.000905150 0.000374101 -0.000786676 10 1 -0.001354776 0.000638240 0.000382028 11 1 0.000142659 0.000364960 0.000373895 12 6 -0.001238281 -0.000302097 -0.000525822 13 1 0.000092447 0.000143328 0.000396197 14 6 0.000362065 -0.000115879 -0.000308567 15 1 0.000241550 0.000165914 0.000005968 16 1 0.000199658 -0.000091521 0.000260056 ------------------------------------------------------------------- Cartesian Forces: Max 0.001354776 RMS 0.000519117 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000896193 RMS 0.000404870 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -1.82D-03 DEPred=-1.64D-03 R= 1.11D+00 SS= 1.41D+00 RLast= 5.30D-01 DXNew= 8.4853D-01 1.5899D+00 Trust test= 1.11D+00 RLast= 5.30D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00158 0.00237 0.00285 0.01250 0.01253 Eigenvalues --- 0.02681 0.02681 0.02682 0.02743 0.03958 Eigenvalues --- 0.03986 0.05269 0.05359 0.09078 0.09177 Eigenvalues --- 0.12675 0.12780 0.15185 0.16000 0.16000 Eigenvalues --- 0.16000 0.16008 0.16400 0.20836 0.21962 Eigenvalues --- 0.22104 0.23795 0.28164 0.28521 0.29612 Eigenvalues --- 0.36715 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37249 0.37432 Eigenvalues --- 0.53939 0.59977 RFO step: Lambda=-1.04379789D-03 EMin= 1.57685803D-03 Quartic linear search produced a step of 0.54420. Iteration 1 RMS(Cart)= 0.13979374 RMS(Int)= 0.01498031 Iteration 2 RMS(Cart)= 0.02238480 RMS(Int)= 0.00030552 Iteration 3 RMS(Cart)= 0.00041599 RMS(Int)= 0.00003637 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00003637 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03127 0.00007 0.00235 -0.00077 0.00158 2.03285 R2 2.02818 0.00004 0.00057 -0.00018 0.00039 2.02857 R3 2.48804 -0.00023 0.00204 -0.00019 0.00185 2.48988 R4 2.03235 0.00004 0.00219 -0.00084 0.00135 2.03370 R5 2.87103 -0.00034 -0.01170 0.00334 -0.00836 2.86267 R6 2.05154 -0.00012 0.00240 -0.00182 0.00058 2.05213 R7 2.04934 -0.00021 0.00204 -0.00200 0.00003 2.04937 R8 2.92804 -0.00090 -0.01061 -0.00072 -0.01133 2.91671 R9 2.04990 -0.00042 0.00298 -0.00313 -0.00015 2.04975 R10 2.04898 0.00035 0.00274 -0.00012 0.00262 2.05160 R11 2.87543 -0.00039 -0.00921 0.00211 -0.00711 2.86832 R12 2.03455 -0.00014 0.00321 -0.00195 0.00127 2.03582 R13 2.48653 0.00043 0.00183 0.00163 0.00346 2.48999 R14 2.03221 -0.00019 0.00209 -0.00166 0.00043 2.03264 R15 2.02781 0.00020 0.00011 0.00061 0.00072 2.02854 A1 2.02938 -0.00021 -0.01272 0.00402 -0.00870 2.02068 A2 2.13002 0.00000 0.00780 -0.00353 0.00427 2.13429 A3 2.12378 0.00022 0.00493 -0.00051 0.00441 2.12820 A4 2.08528 -0.00030 0.00446 -0.00464 -0.00022 2.08507 A5 2.17156 -0.00042 0.00710 -0.00664 0.00042 2.17198 A6 2.02633 0.00072 -0.01156 0.01125 -0.00035 2.02599 A7 1.91144 0.00066 0.01002 0.00635 0.01635 1.92778 A8 1.91222 0.00018 0.00345 -0.00251 0.00086 1.91308 A9 1.95887 -0.00062 -0.00817 -0.00206 -0.01021 1.94866 A10 1.87195 -0.00003 -0.00491 0.00390 -0.00108 1.87087 A11 1.90795 -0.00010 -0.00286 0.00084 -0.00195 1.90601 A12 1.89935 -0.00008 0.00251 -0.00632 -0.00383 1.89552 A13 1.90304 -0.00037 -0.00121 -0.00457 -0.00572 1.89732 A14 1.89840 0.00037 -0.00191 0.00316 0.00128 1.89968 A15 1.96321 -0.00054 -0.00797 -0.00029 -0.00822 1.95499 A16 1.87438 -0.00029 -0.00696 -0.00193 -0.00901 1.86537 A17 1.90634 0.00078 0.01151 0.00514 0.01662 1.92295 A18 1.91633 0.00006 0.00647 -0.00165 0.00477 1.92110 A19 2.02753 -0.00015 -0.00933 0.00426 -0.00507 2.02246 A20 2.16997 0.00081 0.00602 0.00170 0.00771 2.17768 A21 2.08568 -0.00066 0.00332 -0.00597 -0.00265 2.08303 A22 2.12771 0.00009 0.00921 -0.00318 0.00602 2.13373 A23 2.12390 0.00023 0.00351 0.00017 0.00367 2.12757 A24 2.03158 -0.00033 -0.01272 0.00302 -0.00970 2.02188 D1 3.13484 -0.00027 0.00808 -0.01368 -0.00559 3.12925 D2 -0.01010 -0.00041 0.00449 -0.02591 -0.02144 -0.03154 D3 -0.00435 -0.00015 0.00617 -0.00653 -0.00035 -0.00470 D4 3.13390 -0.00028 0.00258 -0.01876 -0.01620 3.11770 D5 0.94415 -0.00073 -0.04856 -0.18867 -0.23731 0.70684 D6 2.99286 -0.00027 -0.04675 -0.18170 -0.22842 2.76444 D7 -1.17827 -0.00065 -0.04656 -0.19280 -0.23933 -1.41760 D8 -2.20069 -0.00086 -0.05206 -0.20055 -0.25267 -2.45336 D9 -0.15197 -0.00040 -0.05026 -0.19358 -0.24379 -0.39576 D10 1.96008 -0.00079 -0.05006 -0.20468 -0.25469 1.70539 D11 1.15474 -0.00045 -0.09021 -0.06214 -0.15235 1.00239 D12 -0.88423 -0.00010 -0.08011 -0.05906 -0.13917 -1.02340 D13 -3.01105 -0.00008 -0.08170 -0.05900 -0.14070 3.13144 D14 -0.96967 -0.00081 -0.09549 -0.06941 -0.16491 -1.13459 D15 -3.00864 -0.00046 -0.08538 -0.06634 -0.15173 3.12281 D16 1.14773 -0.00045 -0.08697 -0.06627 -0.15326 0.99447 D17 -3.00901 -0.00069 -0.08942 -0.07099 -0.16040 3.11378 D18 1.23521 -0.00034 -0.07932 -0.06791 -0.14722 1.08799 D19 -0.89161 -0.00032 -0.08091 -0.06785 -0.14874 -1.04035 D20 0.07167 0.00031 0.00838 0.05147 0.05987 0.13154 D21 -3.07187 0.00027 0.01126 0.04600 0.05726 -3.01461 D22 2.18719 0.00002 0.00969 0.04906 0.05868 2.24587 D23 -0.95635 -0.00002 0.01257 0.04359 0.05607 -0.90028 D24 -2.04493 0.00016 0.01157 0.04879 0.06043 -1.98450 D25 1.09472 0.00013 0.01445 0.04332 0.05783 1.15254 D26 0.00629 -0.00005 -0.00080 -0.00132 -0.00212 0.00417 D27 -3.13687 0.00005 -0.00372 0.00525 0.00151 -3.13536 D28 -3.13731 -0.00009 0.00212 -0.00695 -0.00482 3.14106 D29 0.00271 0.00001 -0.00080 -0.00039 -0.00118 0.00153 Item Value Threshold Converged? Maximum Force 0.000896 0.000450 NO RMS Force 0.000405 0.000300 NO Maximum Displacement 0.584888 0.001800 NO RMS Displacement 0.152503 0.001200 NO Predicted change in Energy=-1.132285D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.011864 -0.272960 -0.279953 2 1 0 -3.488706 -1.173143 -0.550491 3 1 0 -5.083531 -0.332286 -0.298732 4 6 0 -3.380858 0.836749 0.046267 5 1 0 -3.949864 1.714726 0.298400 6 6 0 -1.874188 0.975683 0.120049 7 1 0 -1.403597 0.447596 -0.703924 8 1 0 -1.600154 2.021019 0.029079 9 6 0 -1.317111 0.434854 1.453999 10 1 0 -1.614355 -0.602910 1.559947 11 1 0 -1.777106 0.979641 2.272702 12 6 0 0.193855 0.557128 1.530828 13 1 0 0.662577 1.104949 0.730338 14 6 0 0.940728 0.052411 2.491889 15 1 0 0.522078 -0.501811 3.313196 16 1 0 2.007476 0.171676 2.503258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075738 0.000000 3 H 1.073472 1.820409 0.000000 4 C 1.317590 2.099385 2.093983 0.000000 5 H 2.071046 3.045171 2.414958 1.076189 0.000000 6 C 2.507742 2.770153 3.490851 1.514860 2.210527 7 H 2.738980 2.645377 3.783426 2.150299 3.015585 8 H 3.342781 3.755689 4.216564 2.138620 2.384845 9 C 3.281659 3.364441 4.224510 2.530273 3.147201 10 H 3.040090 2.879637 3.945010 2.735759 3.523853 11 H 3.616518 3.941379 4.389290 2.747626 3.026400 12 C 4.653606 4.570228 5.655895 3.880809 4.475413 13 H 4.976919 4.905444 6.011853 4.109653 4.672581 14 C 5.684817 5.511619 6.650357 5.027162 5.611825 15 H 5.789622 5.609381 6.670653 5.262839 5.830978 16 H 6.646535 6.429770 7.641172 5.959301 6.536995 6 7 8 9 10 6 C 0.000000 7 H 1.085939 0.000000 8 H 1.084480 1.746879 0.000000 9 C 1.543455 2.159694 2.150914 0.000000 10 H 2.152388 2.504615 3.037888 1.084681 0.000000 11 H 2.154845 3.046783 2.479843 1.085662 1.743266 12 C 2.538166 2.749175 2.759836 1.517852 2.148526 13 H 2.612343 2.599672 2.539862 2.211759 2.964701 14 C 3.794971 3.983121 4.049312 2.514222 2.797572 15 H 4.256908 4.554871 4.653382 2.777871 2.765583 16 H 4.625303 4.690157 4.749382 3.496153 3.821974 11 12 13 14 15 11 H 0.000000 12 C 2.147925 0.000000 13 H 2.889055 1.077307 0.000000 14 C 2.880003 1.317648 2.070813 0.000000 15 H 2.926359 2.099028 3.045089 1.075627 0.000000 16 H 3.876729 2.093661 2.413089 1.073455 1.820986 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.702891 -0.657530 0.269660 2 1 0 2.367383 -1.168185 1.155029 3 1 0 3.655667 -0.967802 -0.115427 4 6 0 1.995931 0.294926 -0.303993 5 1 0 2.380473 0.783675 -1.182307 6 6 0 0.634154 0.756576 0.172707 7 1 0 0.607962 0.804631 1.257266 8 1 0 0.438900 1.757105 -0.197313 9 6 0 -0.489468 -0.179174 -0.321358 10 1 0 -0.280833 -1.185973 0.024126 11 1 0 -0.470067 -0.207927 -1.406466 12 6 0 -1.856521 0.267965 0.163520 13 1 0 -1.888988 1.220719 0.665314 14 6 0 -2.970769 -0.417632 0.006662 15 1 0 -2.992282 -1.372888 -0.487298 16 1 0 -3.915528 -0.054146 0.363894 --------------------------------------------------------------------- Rotational constants (GHZ): 12.9197585 1.4223306 1.3577545 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.2061155673 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.687167069 A.U. after 12 cycles Convg = 0.7825D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000449615 0.000662808 -0.000963892 2 1 0.000771575 0.000845216 0.000162356 3 1 -0.000031912 0.000548691 0.000383208 4 6 -0.001025225 -0.000795956 -0.000891004 5 1 -0.000083733 -0.000716590 0.001196283 6 6 -0.000263759 0.000039092 -0.002810452 7 1 -0.001160058 -0.000911568 0.000708681 8 1 0.000025570 0.000411789 -0.000646803 9 6 -0.000852092 -0.001001038 0.001674224 10 1 0.000702248 0.000180980 0.000018046 11 1 0.000606326 0.000532575 0.000207461 12 6 0.001956564 -0.000468910 0.002369328 13 1 0.000131371 -0.000040566 0.000755160 14 6 -0.000546642 0.000250052 -0.000880969 15 1 -0.000651254 0.000144324 -0.000675833 16 1 -0.000028592 0.000319100 -0.000605797 ------------------------------------------------------------------- Cartesian Forces: Max 0.002810452 RMS 0.000884288 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002978122 RMS 0.000764166 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 3 4 DE= -1.34D-03 DEPred=-1.13D-03 R= 1.18D+00 SS= 1.41D+00 RLast= 7.63D-01 DXNew= 1.4270D+00 2.2892D+00 Trust test= 1.18D+00 RLast= 7.63D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00043 0.00238 0.00563 0.01247 0.01258 Eigenvalues --- 0.02680 0.02682 0.02688 0.02756 0.03990 Eigenvalues --- 0.04097 0.05317 0.05484 0.09049 0.09341 Eigenvalues --- 0.12636 0.12757 0.15695 0.16000 0.16000 Eigenvalues --- 0.16002 0.16152 0.16362 0.21067 0.21992 Eigenvalues --- 0.22222 0.23886 0.28178 0.28620 0.31484 Eigenvalues --- 0.36713 0.37219 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37345 0.37513 Eigenvalues --- 0.54006 0.63244 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.98457707D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.33287 -1.33287 Iteration 1 RMS(Cart)= 0.17922615 RMS(Int)= 0.37894619 Iteration 2 RMS(Cart)= 0.17355124 RMS(Int)= 0.30518854 Iteration 3 RMS(Cart)= 0.09524362 RMS(Int)= 0.24523968 Iteration 4 RMS(Cart)= 0.09986966 RMS(Int)= 0.18582428 Iteration 5 RMS(Cart)= 0.09951241 RMS(Int)= 0.12643182 Iteration 6 RMS(Cart)= 0.09940984 RMS(Int)= 0.06710348 Iteration 7 RMS(Cart)= 0.09931380 RMS(Int)= 0.00899200 Iteration 8 RMS(Cart)= 0.01429470 RMS(Int)= 0.00035322 Iteration 9 RMS(Cart)= 0.00015709 RMS(Int)= 0.00033654 Iteration 10 RMS(Cart)= 0.00000002 RMS(Int)= 0.00033654 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03285 -0.00037 0.00211 0.00465 0.00675 2.03960 R2 2.02857 -0.00001 0.00052 0.00145 0.00198 2.03054 R3 2.48988 -0.00220 0.00246 0.00188 0.00435 2.49423 R4 2.03370 -0.00026 0.00180 0.00459 0.00640 2.04010 R5 2.86267 -0.00012 -0.01114 -0.03701 -0.04815 2.81452 R6 2.05213 -0.00060 0.00078 0.00057 0.00135 2.05348 R7 2.04937 0.00046 0.00004 0.00568 0.00572 2.05509 R8 2.91671 0.00298 -0.01510 -0.01729 -0.03239 2.88432 R9 2.04975 -0.00036 -0.00020 0.00217 0.00197 2.05172 R10 2.05160 0.00017 0.00349 0.00952 0.01301 2.06461 R11 2.86832 0.00092 -0.00947 -0.02137 -0.03084 2.83749 R12 2.03582 -0.00052 0.00169 0.00483 0.00652 2.04233 R13 2.48999 -0.00255 0.00461 0.00261 0.00722 2.49722 R14 2.03264 -0.00034 0.00057 0.00240 0.00297 2.03562 R15 2.02854 0.00000 0.00096 0.00106 0.00202 2.03056 A1 2.02068 0.00117 -0.01160 -0.02010 -0.03170 1.98898 A2 2.13429 -0.00105 0.00569 0.00619 0.01188 2.14616 A3 2.12820 -0.00012 0.00588 0.01394 0.01982 2.14801 A4 2.08507 0.00026 -0.00029 0.01153 0.01027 2.09534 A5 2.17198 -0.00099 0.00056 0.00033 -0.00004 2.17194 A6 2.02599 0.00073 -0.00046 -0.01278 -0.01415 2.01183 A7 1.92778 -0.00061 0.02179 0.03082 0.05234 1.98012 A8 1.91308 -0.00002 0.00115 0.00690 0.00702 1.92010 A9 1.94866 0.00005 -0.01361 -0.03902 -0.05262 1.89604 A10 1.87087 0.00028 -0.00143 0.00283 0.00082 1.87169 A11 1.90601 0.00041 -0.00260 -0.00194 -0.00373 1.90228 A12 1.89552 -0.00008 -0.00510 0.00163 -0.00376 1.89176 A13 1.89732 -0.00039 -0.00762 -0.01040 -0.01771 1.87961 A14 1.89968 -0.00003 0.00171 0.00314 0.00481 1.90449 A15 1.95499 0.00170 -0.01096 -0.01600 -0.02676 1.92823 A16 1.86537 0.00046 -0.01201 -0.01897 -0.03150 1.83386 A17 1.92295 -0.00066 0.02215 0.04193 0.06400 1.98696 A18 1.92110 -0.00112 0.00635 -0.00035 0.00580 1.92691 A19 2.02246 0.00054 -0.00676 -0.01655 -0.02332 1.99914 A20 2.17768 -0.00019 0.01028 0.01891 0.02917 2.20686 A21 2.08303 -0.00035 -0.00353 -0.00231 -0.00586 2.07717 A22 2.13373 -0.00072 0.00803 0.01696 0.02497 2.15871 A23 2.12757 -0.00033 0.00489 0.00657 0.01145 2.13902 A24 2.02188 0.00105 -0.01292 -0.02351 -0.03646 1.98543 D1 3.12925 0.00000 -0.00745 0.01763 0.01047 3.13972 D2 -0.03154 -0.00015 -0.02857 -0.04306 -0.07192 -0.10346 D3 -0.00470 -0.00010 -0.00046 0.01199 0.01181 0.00712 D4 3.11770 -0.00026 -0.02159 -0.04870 -0.07057 3.04713 D5 0.70684 -0.00065 -0.31630 -1.08126 -1.39843 -0.69159 D6 2.76444 -0.00069 -0.30446 -1.05506 -1.35950 1.40494 D7 -1.41760 -0.00077 -0.31900 -1.07360 -1.39243 -2.81003 D8 -2.45336 -0.00081 -0.33677 -1.13985 -1.47704 2.35279 D9 -0.39576 -0.00085 -0.32493 -1.11365 -1.43811 -1.83387 D10 1.70539 -0.00093 -0.33947 -1.13219 -1.47104 0.23435 D11 1.00239 0.00009 -0.20306 -0.21340 -0.41652 0.58587 D12 -1.02340 -0.00022 -0.18549 -0.18689 -0.37248 -1.39588 D13 3.13144 0.00010 -0.18753 -0.17814 -0.36571 2.76573 D14 -1.13459 0.00056 -0.21981 -0.22510 -0.44504 -1.57963 D15 3.12281 0.00024 -0.20224 -0.19859 -0.40100 2.72181 D16 0.99447 0.00057 -0.20427 -0.18984 -0.39423 0.60024 D17 3.11378 0.00005 -0.21379 -0.22833 -0.44190 2.67188 D18 1.08799 -0.00027 -0.19622 -0.20181 -0.39786 0.69013 D19 -1.04035 0.00006 -0.19825 -0.19307 -0.39109 -1.43144 D20 0.13154 0.00031 0.07980 0.35996 0.43993 0.57147 D21 -3.01461 0.00036 0.07632 0.37297 0.44943 -2.56518 D22 2.24587 0.00050 0.07821 0.36508 0.44300 2.68886 D23 -0.90028 0.00055 0.07474 0.37808 0.45249 -0.44779 D24 -1.98450 -0.00001 0.08055 0.36698 0.44771 -1.53679 D25 1.15254 0.00004 0.07707 0.37998 0.45720 1.60974 D26 0.00417 0.00011 -0.00283 0.00132 -0.00153 0.00264 D27 -3.13536 -0.00006 0.00201 -0.01497 -0.01297 3.13485 D28 3.14106 0.00017 -0.00642 0.01471 0.00831 -3.13382 D29 0.00153 -0.00001 -0.00158 -0.00158 -0.00313 -0.00160 Item Value Threshold Converged? Maximum Force 0.002978 0.000450 NO RMS Force 0.000764 0.000300 NO Maximum Displacement 2.227474 0.001800 NO RMS Displacement 0.643721 0.001200 NO Predicted change in Energy=-3.323976D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.060783 -0.113294 -0.677755 2 1 0 -3.684179 -0.269507 -1.677095 3 1 0 -5.086914 -0.404368 -0.547678 4 6 0 -3.328586 0.398541 0.293852 5 1 0 -3.753999 0.535997 1.276506 6 6 0 -1.875457 0.705222 0.181555 7 1 0 -1.316827 -0.044280 -0.372519 8 1 0 -1.733891 1.655163 -0.328586 9 6 0 -1.291537 0.821678 1.586943 10 1 0 -1.823610 0.122113 2.224362 11 1 0 -1.525990 1.809249 1.991165 12 6 0 0.194313 0.607183 1.557910 13 1 0 0.680269 0.952973 0.656626 14 6 0 0.925259 0.047092 2.505696 15 1 0 0.518912 -0.329611 3.429460 16 1 0 1.988400 -0.080829 2.416412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079312 0.000000 3 H 1.074518 1.805945 0.000000 4 C 1.319890 2.111247 2.108211 0.000000 5 H 2.082026 3.062266 2.447160 1.079574 0.000000 6 C 2.486772 2.770587 3.475115 1.489378 2.180935 7 H 2.761744 2.712379 3.791292 2.165020 2.999302 8 H 2.943431 3.053924 3.941120 2.123577 2.812417 9 C 3.697534 4.191582 4.523790 2.449632 2.498340 10 H 3.671872 4.340098 4.313993 2.463379 2.190007 11 H 4.152647 4.736574 4.901632 2.849617 2.663818 12 C 4.860363 5.126065 5.774781 3.748625 3.958968 13 H 5.039353 5.097952 6.045918 4.063240 4.496760 14 C 5.917829 6.232406 6.758189 4.807386 4.862652 15 H 6.155455 6.614113 6.873754 5.016521 4.862331 16 H 6.794670 6.997896 7.677928 5.745032 5.886850 6 7 8 9 10 6 C 0.000000 7 H 1.086655 0.000000 8 H 1.087508 1.750423 0.000000 9 C 1.526316 2.142432 2.135328 0.000000 10 H 2.125033 2.651095 2.979235 1.085724 0.000000 11 H 2.148415 3.011033 2.334140 1.092547 1.728984 12 C 2.487551 2.536632 2.893977 1.501533 2.179786 13 H 2.611285 2.458057 2.700349 2.184204 3.068800 14 C 3.698482 3.649577 4.205963 2.521562 2.764246 15 H 4.165666 4.231595 4.810131 2.828085 2.672775 16 H 4.532312 4.324812 4.940054 3.501504 3.822236 11 12 13 14 15 11 H 0.000000 12 C 2.142922 0.000000 13 H 2.716944 1.080757 0.000000 14 C 3.062444 1.321470 2.073571 0.000000 15 H 3.290143 2.117935 3.059357 1.077201 0.000000 16 H 4.013000 2.104551 2.424211 1.074525 1.802096 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.965415 0.062027 0.420272 2 1 0 3.153710 1.094105 0.673792 3 1 0 3.793715 -0.593665 0.616677 4 6 0 1.823353 -0.354380 -0.093934 5 1 0 1.686237 -1.398484 -0.331689 6 6 0 0.617787 0.501865 -0.271988 7 1 0 0.445349 1.183613 0.556446 8 1 0 0.719672 1.105847 -1.170597 9 6 0 -0.602051 -0.401045 -0.434424 10 1 0 -0.441445 -1.285413 0.174589 11 1 0 -0.641508 -0.767646 -1.462872 12 6 0 -1.858848 0.348168 -0.097165 13 1 0 -1.832909 1.400871 -0.340429 14 6 0 -2.948319 -0.155170 0.455996 15 1 0 -3.053072 -1.190319 0.735023 16 1 0 -3.813765 0.442309 0.676511 --------------------------------------------------------------------- Rotational constants (GHZ): 14.7650090 1.3650351 1.3420283 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.5691358248 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.680948961 A.U. after 14 cycles Convg = 0.3366D-08 -V/T = 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003461290 0.001603112 -0.001795012 2 1 0.003365689 -0.000510655 0.004463990 3 1 -0.000175809 0.003467395 0.003034497 4 6 -0.016840508 -0.016635545 -0.011425675 5 1 -0.002284107 0.001423968 -0.004515535 6 6 0.006776543 0.013438003 -0.003609574 7 1 -0.007745874 -0.001698607 -0.000613272 8 1 0.001093782 -0.001008467 -0.001985593 9 6 0.000625834 0.005601557 0.010440852 10 1 0.010923751 -0.004068269 0.002985603 11 1 0.002473132 -0.001530348 -0.002745632 12 6 0.011205408 -0.003369437 0.009470864 13 1 -0.000129159 0.000300760 0.003143831 14 6 -0.001318925 -0.000966932 -0.000525939 15 1 -0.004113758 0.001835720 -0.002941528 16 1 -0.000394707 0.002117746 -0.003381877 ------------------------------------------------------------------- Cartesian Forces: Max 0.016840508 RMS 0.005923415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.022509812 RMS 0.005937809 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 5 4 DE= 6.22D-03 DEPred=-3.32D-03 R=-1.87D+00 Trust test=-1.87D+00 RLast= 3.86D+00 DXMaxT set to 7.14D-01 ITU= -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00098 0.00265 0.00560 0.01266 0.01356 Eigenvalues --- 0.02682 0.02683 0.02699 0.02837 0.04065 Eigenvalues --- 0.04407 0.05413 0.05621 0.08584 0.09265 Eigenvalues --- 0.12428 0.12756 0.15771 0.15995 0.16000 Eigenvalues --- 0.16015 0.16133 0.16327 0.21189 0.22099 Eigenvalues --- 0.22476 0.24384 0.28286 0.29332 0.34937 Eigenvalues --- 0.36728 0.37222 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37239 0.37345 0.37832 Eigenvalues --- 0.54024 0.64660 RFO step: Lambda=-9.56134660D-04 EMin= 9.78827516D-04 Quartic linear search produced a step of -0.75969. Iteration 1 RMS(Cart)= 0.17124718 RMS(Int)= 0.23662279 Iteration 2 RMS(Cart)= 0.11000550 RMS(Int)= 0.17292843 Iteration 3 RMS(Cart)= 0.09736302 RMS(Int)= 0.11332627 Iteration 4 RMS(Cart)= 0.09730470 RMS(Int)= 0.05401981 Iteration 5 RMS(Cart)= 0.08770016 RMS(Int)= 0.00388620 Iteration 6 RMS(Cart)= 0.00524822 RMS(Int)= 0.00013609 Iteration 7 RMS(Cart)= 0.00001214 RMS(Int)= 0.00013562 Iteration 8 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013562 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03960 -0.00288 -0.00513 -0.00103 -0.00616 2.03344 R2 2.03054 -0.00040 -0.00150 -0.00015 -0.00166 2.02889 R3 2.49423 -0.00582 -0.00330 0.00024 -0.00306 2.49117 R4 2.04010 -0.00303 -0.00486 -0.00115 -0.00601 2.03409 R5 2.81452 0.02035 0.03658 0.00918 0.04576 2.86028 R6 2.05348 -0.00250 -0.00103 -0.00208 -0.00311 2.05037 R7 2.05509 0.00019 -0.00435 0.00013 -0.00421 2.05088 R8 2.88432 0.02251 0.02461 0.01176 0.03636 2.92068 R9 2.05172 -0.00098 -0.00150 -0.00107 -0.00256 2.04916 R10 2.06461 -0.00293 -0.00988 -0.00075 -0.01064 2.05398 R11 2.83749 0.00509 0.02343 0.00100 0.02443 2.86191 R12 2.04233 -0.00258 -0.00495 -0.00098 -0.00594 2.03640 R13 2.49722 -0.00940 -0.00549 -0.00078 -0.00627 2.49095 R14 2.03562 -0.00161 -0.00226 -0.00080 -0.00306 2.03256 R15 2.03056 -0.00036 -0.00154 -0.00014 -0.00168 2.02888 A1 1.98898 0.00538 0.02409 0.00503 0.02911 2.01809 A2 2.14616 -0.00285 -0.00902 -0.00332 -0.01235 2.13382 A3 2.14801 -0.00252 -0.01506 -0.00169 -0.01675 2.13127 A4 2.09534 -0.00511 -0.00780 -0.00246 -0.01079 2.08455 A5 2.17194 0.00382 0.00003 0.00157 0.00107 2.17301 A6 2.01183 0.00154 0.01075 0.00355 0.01378 2.02561 A7 1.98012 -0.01086 -0.03976 -0.01027 -0.05008 1.93004 A8 1.92010 -0.00575 -0.00533 -0.00215 -0.00774 1.91236 A9 1.89604 0.02123 0.03997 0.01282 0.05276 1.94880 A10 1.87169 0.00279 -0.00063 -0.00162 -0.00235 1.86934 A11 1.90228 -0.00342 0.00283 -0.00091 0.00208 1.90436 A12 1.89176 -0.00424 0.00286 0.00238 0.00518 1.89693 A13 1.87961 0.00313 0.01345 0.00743 0.02096 1.90057 A14 1.90449 -0.00359 -0.00366 -0.00004 -0.00365 1.90085 A15 1.92823 0.01091 0.02033 0.00468 0.02508 1.95330 A16 1.83386 0.00353 0.02393 0.00384 0.02756 1.86143 A17 1.98696 -0.01043 -0.04862 -0.00940 -0.05812 1.92884 A18 1.92691 -0.00382 -0.00441 -0.00611 -0.01057 1.91634 A19 1.99914 0.00255 0.01772 0.00182 0.01953 2.01868 A20 2.20686 -0.00320 -0.02216 -0.00166 -0.02383 2.18303 A21 2.07717 0.00065 0.00445 -0.00015 0.00430 2.08147 A22 2.15871 -0.00427 -0.01897 -0.00327 -0.02224 2.13647 A23 2.13902 -0.00189 -0.00870 -0.00207 -0.01076 2.12826 A24 1.98543 0.00617 0.02769 0.00533 0.03303 2.01846 D1 3.13972 0.00059 -0.00795 -0.00295 -0.01078 3.12894 D2 -0.10346 0.00387 0.05464 0.03038 0.08489 -0.01856 D3 0.00712 0.00045 -0.00897 -0.00457 -0.01342 -0.00630 D4 3.04713 0.00374 0.05361 0.02877 0.08226 3.12939 D5 -0.69159 0.00331 1.06237 -0.11688 0.94528 0.25369 D6 1.40494 -0.00453 1.03280 -0.12739 0.90539 2.31033 D7 -2.81003 -0.00032 1.05781 -0.11809 0.93970 -1.87033 D8 2.35279 0.00610 1.12209 -0.08528 1.03677 -2.89363 D9 -1.83387 -0.00174 1.09252 -0.09580 0.99688 -0.83699 D10 0.23435 0.00246 1.11753 -0.08650 1.03119 1.26554 D11 0.58587 0.00242 0.31642 0.00700 0.32338 0.90925 D12 -1.39588 -0.00154 0.28297 -0.00131 0.28162 -1.11426 D13 2.76573 -0.00141 0.27783 0.00333 0.28115 3.04688 D14 -1.57963 0.00437 0.33809 0.01203 0.35008 -1.22954 D15 2.72181 0.00041 0.30464 0.00372 0.30832 3.03013 D16 0.60024 0.00054 0.29950 0.00836 0.30785 0.90809 D17 2.67188 0.00524 0.33571 0.01314 0.34889 3.02078 D18 0.69013 0.00128 0.30225 0.00483 0.30713 0.99726 D19 -1.43144 0.00141 0.29711 0.00947 0.30666 -1.12478 D20 0.57147 -0.00052 -0.33421 0.10016 -0.23402 0.33745 D21 -2.56518 -0.00080 -0.34143 0.09833 -0.24307 -2.80825 D22 2.68886 0.00431 -0.33654 0.10668 -0.22998 2.45888 D23 -0.44779 0.00404 -0.34375 0.10485 -0.23903 -0.68682 D24 -1.53679 -0.00067 -0.34012 0.10116 -0.23886 -1.77565 D25 1.60974 -0.00095 -0.34733 0.09933 -0.24791 1.36183 D26 0.00264 0.00031 0.00116 0.00276 0.00392 0.00655 D27 3.13485 0.00049 0.00986 0.00182 0.01167 -3.13666 D28 -3.13382 0.00001 -0.00631 0.00084 -0.00547 -3.13928 D29 -0.00160 0.00019 0.00238 -0.00010 0.00228 0.00068 Item Value Threshold Converged? Maximum Force 0.022510 0.000450 NO RMS Force 0.005938 0.000300 NO Maximum Displacement 1.808969 0.001800 NO RMS Displacement 0.452840 0.001200 NO Predicted change in Energy=-7.901342D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.025926 -0.267782 -0.472578 2 1 0 -3.507170 -1.052000 -0.995822 3 1 0 -5.096812 -0.344247 -0.464685 4 6 0 -3.390005 0.726362 0.114895 5 1 0 -3.955187 1.493262 0.615947 6 6 0 -1.884591 0.879471 0.150235 7 1 0 -1.417025 0.220286 -0.573717 8 1 0 -1.615973 1.894988 -0.122529 9 6 0 -1.313175 0.576147 1.553883 10 1 0 -1.681292 -0.389719 1.881673 11 1 0 -1.697260 1.310781 2.256866 12 6 0 0.201080 0.598547 1.564700 13 1 0 0.665985 1.118647 0.743350 14 6 0 0.960330 0.043572 2.488317 15 1 0 0.550372 -0.489089 3.328010 16 1 0 2.032030 0.094094 2.448307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076053 0.000000 3 H 1.073642 1.819335 0.000000 4 C 1.318272 2.099998 2.096498 0.000000 5 H 2.071513 3.045797 2.418163 1.076392 0.000000 6 C 2.507867 2.770702 3.491987 1.513593 2.209298 7 H 2.656088 2.483061 3.724435 2.150105 3.078642 8 H 3.256989 3.608878 4.153009 2.137579 2.485690 9 C 3.489667 3.737041 4.386075 2.531102 2.949755 10 H 3.324858 3.471661 4.144061 2.699416 3.212208 11 H 3.919746 4.408910 4.658638 2.791948 2.797168 12 C 4.771645 4.799134 5.751079 3.874811 4.356053 13 H 5.041299 5.015142 6.067062 4.123094 4.638082 14 C 5.807460 5.770447 6.749785 5.002475 5.456160 15 H 5.952810 5.956177 6.804131 5.227619 5.620059 16 H 6.735084 6.622560 7.713498 5.936585 6.415761 6 7 8 9 10 6 C 0.000000 7 H 1.085011 0.000000 8 H 1.085279 1.745788 0.000000 9 C 1.545559 2.159653 2.154388 0.000000 10 H 2.156399 2.543793 3.039898 1.084368 0.000000 11 H 2.158476 3.046294 2.451413 1.086919 1.741472 12 C 2.535676 2.708167 2.798067 1.514459 2.149526 13 H 2.629531 2.623099 2.561208 2.206432 3.013413 14 C 3.776100 3.880605 4.108722 2.515080 2.744800 15 H 4.230870 4.426888 4.720497 2.784791 2.661219 16 H 4.608457 4.587432 4.812520 3.496107 3.787336 11 12 13 14 15 11 H 0.000000 12 C 2.142443 0.000000 13 H 2.812929 1.077616 0.000000 14 C 2.953332 1.318153 2.070588 0.000000 15 H 3.072251 2.101004 3.046087 1.075582 0.000000 16 H 3.927414 2.094663 2.413020 1.073636 1.819145 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.821418 -0.534140 0.350592 2 1 0 2.636869 -0.809137 1.374412 3 1 0 3.753394 -0.873340 -0.060590 4 6 0 1.963486 0.178582 -0.352133 5 1 0 2.199664 0.437964 -1.369758 6 6 0 0.629941 0.671357 0.167282 7 1 0 0.585953 0.584901 1.247948 8 1 0 0.511970 1.722903 -0.073889 9 6 0 -0.548696 -0.113867 -0.451580 10 1 0 -0.371556 -1.175421 -0.318999 11 1 0 -0.568569 0.067142 -1.523137 12 6 0 -1.875848 0.283249 0.160426 13 1 0 -1.889314 1.232694 0.669965 14 6 0 -2.980049 -0.434623 0.106331 15 1 0 -3.023282 -1.389519 -0.386805 16 1 0 -3.896639 -0.101537 0.555343 --------------------------------------------------------------------- Rotational constants (GHZ): 13.5275739 1.3691849 1.3415830 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.4962272904 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.689206369 A.U. after 14 cycles Convg = 0.3806D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000958858 0.000357253 -0.000142149 2 1 0.000720003 0.001253795 0.000833780 3 1 0.000009566 0.000830960 0.000772070 4 6 0.000618429 -0.002006430 -0.003319375 5 1 0.000701114 -0.000125319 0.001264671 6 6 -0.001583505 -0.000634586 -0.001602646 7 1 -0.002125072 -0.001367062 0.000247820 8 1 0.000136592 0.001019324 -0.000196514 9 6 -0.002574267 -0.000293884 0.002539690 10 1 0.001510452 -0.000452506 -0.000282054 11 1 0.000435628 0.000943831 -0.000514504 12 6 0.003296556 -0.000674422 0.002129533 13 1 0.000065164 0.000481771 0.001038953 14 6 -0.000938765 -0.000266951 -0.001127217 15 1 -0.001049473 0.000139934 -0.000937132 16 1 -0.000181281 0.000794292 -0.000704926 ------------------------------------------------------------------- Cartesian Forces: Max 0.003319375 RMS 0.001252697 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003470978 RMS 0.001005540 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 4 6 DE= -2.04D-03 DEPred=-7.90D-04 R= 2.58D+00 SS= 1.41D+00 RLast= 1.24D+00 DXNew= 1.2000D+00 3.7176D+00 Trust test= 2.58D+00 RLast= 1.24D+00 DXMaxT set to 1.20D+00 ITU= 1 -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00032 0.00369 0.00673 0.01265 0.01344 Eigenvalues --- 0.02682 0.02695 0.02708 0.02835 0.03995 Eigenvalues --- 0.04124 0.05395 0.05559 0.09074 0.09524 Eigenvalues --- 0.12759 0.12899 0.15701 0.16000 0.16013 Eigenvalues --- 0.16028 0.16071 0.16599 0.21181 0.22298 Eigenvalues --- 0.22464 0.24552 0.28281 0.29540 0.35430 Eigenvalues --- 0.36738 0.37205 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37233 0.37303 0.37377 0.37782 Eigenvalues --- 0.54025 0.63474 RFO step: Lambda=-1.13664933D-03 EMin= 3.16359154D-04 Quartic linear search produced a step of 0.41567. Iteration 1 RMS(Cart)= 0.10686657 RMS(Int)= 0.02485951 Iteration 2 RMS(Cart)= 0.03084106 RMS(Int)= 0.00037943 Iteration 3 RMS(Cart)= 0.00049057 RMS(Int)= 0.00003989 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00003989 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03344 -0.00097 0.00025 -0.00156 -0.00131 2.03213 R2 2.02889 -0.00006 0.00013 0.00006 0.00020 2.02909 R3 2.49117 -0.00331 0.00054 -0.00469 -0.00416 2.48702 R4 2.03409 0.00013 0.00016 0.00115 0.00131 2.03539 R5 2.86028 -0.00301 -0.00100 -0.01371 -0.01471 2.84557 R6 2.05037 -0.00025 -0.00073 0.00006 -0.00067 2.04971 R7 2.05088 0.00104 0.00063 0.00272 0.00335 2.05423 R8 2.92068 0.00202 0.00165 0.00033 0.00199 2.92267 R9 2.04916 -0.00019 -0.00025 -0.00017 -0.00041 2.04875 R10 2.05398 0.00015 0.00099 0.00170 0.00268 2.05666 R11 2.86191 0.00120 -0.00267 -0.00030 -0.00297 2.85895 R12 2.03640 -0.00053 0.00024 -0.00040 -0.00016 2.03624 R13 2.49095 -0.00347 0.00040 -0.00422 -0.00383 2.48712 R14 2.03256 -0.00040 -0.00004 -0.00059 -0.00063 2.03193 R15 2.02888 -0.00012 0.00014 0.00005 0.00020 2.02908 A1 2.01809 0.00167 -0.00108 0.00414 0.00305 2.02114 A2 2.13382 -0.00108 -0.00020 -0.00297 -0.00317 2.13065 A3 2.13127 -0.00059 0.00128 -0.00114 0.00013 2.13140 A4 2.08455 0.00084 -0.00022 0.00458 0.00419 2.08874 A5 2.17301 0.00007 0.00043 0.00232 0.00259 2.17560 A6 2.02561 -0.00091 -0.00016 -0.00708 -0.00740 2.01821 A7 1.93004 -0.00104 0.00094 -0.00338 -0.00243 1.92762 A8 1.91236 0.00003 -0.00030 -0.00195 -0.00227 1.91009 A9 1.94880 -0.00032 0.00006 -0.00711 -0.00707 1.94174 A10 1.86934 0.00054 -0.00064 0.00889 0.00825 1.87759 A11 1.90436 0.00095 -0.00068 0.00556 0.00486 1.90922 A12 1.89693 -0.00011 0.00059 -0.00130 -0.00074 1.89619 A13 1.90057 -0.00041 0.00135 -0.00307 -0.00173 1.89885 A14 1.90085 -0.00021 0.00048 0.00084 0.00132 1.90216 A15 1.95330 0.00165 -0.00070 0.00066 -0.00005 1.95326 A16 1.86143 0.00086 -0.00164 0.00504 0.00341 1.86483 A17 1.92884 -0.00090 0.00245 0.00052 0.00297 1.93181 A18 1.91634 -0.00101 -0.00198 -0.00377 -0.00574 1.91059 A19 2.01868 0.00085 -0.00157 0.00067 -0.00092 2.01776 A20 2.18303 -0.00099 0.00222 -0.00014 0.00207 2.18510 A21 2.08147 0.00015 -0.00065 -0.00056 -0.00122 2.08025 A22 2.13647 -0.00108 0.00114 -0.00259 -0.00145 2.13502 A23 2.12826 -0.00050 0.00029 -0.00075 -0.00047 2.12779 A24 2.01846 0.00158 -0.00142 0.00334 0.00192 2.02038 D1 3.12894 0.00032 -0.00013 0.01801 0.01794 -3.13631 D2 -0.01856 -0.00020 0.00539 -0.02157 -0.01624 -0.03480 D3 -0.00630 0.00008 -0.00067 0.01256 0.01195 0.00565 D4 3.12939 -0.00044 0.00486 -0.02702 -0.02223 3.10716 D5 0.25369 -0.00001 -0.18836 -0.05813 -0.24652 0.00717 D6 2.31033 0.00004 -0.18876 -0.05045 -0.23926 2.07106 D7 -1.87033 -0.00028 -0.18819 -0.05798 -0.24621 -2.11654 D8 -2.89363 -0.00050 -0.18301 -0.09647 -0.27943 3.11013 D9 -0.83699 -0.00045 -0.18341 -0.08879 -0.27217 -1.10916 D10 1.26554 -0.00077 -0.18283 -0.09632 -0.27912 0.98642 D11 0.90925 0.00056 -0.03871 0.03530 -0.00342 0.90583 D12 -1.11426 -0.00012 -0.03777 0.03053 -0.00725 -1.12152 D13 3.04688 0.00022 -0.03515 0.03426 -0.00089 3.04599 D14 -1.22954 0.00143 -0.03947 0.04045 0.00099 -1.22855 D15 3.03013 0.00075 -0.03852 0.03567 -0.00285 3.02728 D16 0.90809 0.00109 -0.03591 0.03941 0.00351 0.91160 D17 3.02078 0.00032 -0.03866 0.02750 -0.01116 3.00961 D18 0.99726 -0.00036 -0.03771 0.02272 -0.01500 0.98227 D19 -1.12478 -0.00002 -0.03510 0.02646 -0.00864 -1.13342 D20 0.33745 0.00080 0.08559 0.17073 0.25633 0.59378 D21 -2.80825 0.00070 0.08578 0.16211 0.24789 -2.56036 D22 2.45888 0.00077 0.08855 0.16763 0.25618 2.71506 D23 -0.68682 0.00068 0.08873 0.15900 0.24774 -0.43908 D24 -1.77565 0.00067 0.08681 0.17182 0.25862 -1.51703 D25 1.36183 0.00057 0.08700 0.16320 0.25019 1.61202 D26 0.00655 0.00035 0.00099 0.01253 0.01352 0.02008 D27 -3.13666 0.00031 -0.00054 0.01393 0.01338 -3.12328 D28 -3.13928 0.00025 0.00118 0.00362 0.00481 -3.13448 D29 0.00068 0.00021 -0.00035 0.00502 0.00467 0.00535 Item Value Threshold Converged? Maximum Force 0.003471 0.000450 NO RMS Force 0.001006 0.000300 NO Maximum Displacement 0.351113 0.001800 NO RMS Displacement 0.136284 0.001200 NO Predicted change in Energy=-1.402561D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.038554 -0.251165 -0.534199 2 1 0 -3.542149 -0.961373 -1.171054 3 1 0 -5.108181 -0.332813 -0.487697 4 6 0 -3.376204 0.660934 0.145075 5 1 0 -3.912410 1.350289 0.775455 6 6 0 -1.876854 0.799868 0.155396 7 1 0 -1.422297 0.047925 -0.480564 8 1 0 -1.601079 1.774300 -0.239715 9 6 0 -1.311608 0.669672 1.589114 10 1 0 -1.695884 -0.240894 2.034741 11 1 0 -1.681844 1.496582 2.192128 12 6 0 0.201219 0.673865 1.602133 13 1 0 0.671709 1.290482 0.854137 14 6 0 0.954415 0.005389 2.449498 15 1 0 0.538696 -0.629441 3.211294 16 1 0 2.026405 0.059701 2.421111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075359 0.000000 3 H 1.073746 1.820583 0.000000 4 C 1.316072 2.095617 2.094678 0.000000 5 H 2.072622 3.044630 2.420383 1.077083 0.000000 6 C 2.500632 2.763086 3.483965 1.505809 2.197937 7 H 2.633844 2.447290 3.705503 2.141251 3.078051 8 H 3.182847 3.481242 4.098925 2.130427 2.559806 9 C 3.576679 3.905655 4.442082 2.519501 2.808818 10 H 3.476732 3.768939 4.244398 2.684699 3.005105 11 H 4.005192 4.562156 4.718892 2.785605 2.646468 12 C 4.836866 4.937344 5.794008 3.862790 4.250046 13 H 5.146915 5.189301 6.151645 4.157488 4.585185 14 C 5.822200 5.853384 6.745115 4.949179 5.319508 15 H 5.926468 5.997369 6.757052 5.137432 5.446558 16 H 6.753831 6.704851 7.714762 5.893217 6.296295 6 7 8 9 10 6 C 0.000000 7 H 1.084659 0.000000 8 H 1.087052 1.752239 0.000000 9 C 1.546610 2.163882 2.156065 0.000000 10 H 2.155893 2.546571 3.040254 1.084150 0.000000 11 H 2.161415 3.051107 2.448982 1.088339 1.744646 12 C 2.535214 2.713896 2.802078 1.512889 2.150101 13 H 2.687771 2.776731 2.568299 2.204346 3.056867 14 C 3.729636 3.773040 4.109923 2.513243 2.693838 15 H 4.149255 4.234871 4.718694 2.782586 2.555111 16 H 4.573482 4.507039 4.814405 3.493796 3.754341 11 12 13 14 15 11 H 0.000000 12 C 2.137962 0.000000 13 H 2.715126 1.077532 0.000000 14 C 3.039697 1.316128 2.067985 0.000000 15 H 3.238745 2.098070 3.043022 1.075251 0.000000 16 H 3.983487 2.092660 2.409446 1.073740 1.820051 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.869595 -0.495351 0.326681 2 1 0 2.768759 -0.727489 1.371832 3 1 0 3.780590 -0.821523 -0.138757 4 6 0 1.934953 0.148511 -0.339601 5 1 0 2.074191 0.356562 -1.387186 6 6 0 0.620265 0.594068 0.243954 7 1 0 0.556561 0.315957 1.290415 8 1 0 0.547737 1.677208 0.187120 9 6 0 -0.571930 -0.022304 -0.524653 10 1 0 -0.431398 -1.095624 -0.584792 11 1 0 -0.567517 0.354093 -1.545823 12 6 0 -1.896059 0.307506 0.128599 13 1 0 -1.955442 1.275543 0.598123 14 6 0 -2.949828 -0.480786 0.147495 15 1 0 -2.944430 -1.458728 -0.299454 16 1 0 -3.871034 -0.185858 0.613668 --------------------------------------------------------------------- Rotational constants (GHZ): 13.6284495 1.3608659 1.3441655 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.6243978914 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.690536456 A.U. after 13 cycles Convg = 0.2041D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001015637 -0.001003462 -0.001010609 2 1 0.000550455 0.000437930 0.000860642 3 1 0.000098015 0.001099057 0.000041941 4 6 -0.001434338 -0.002383971 0.000707322 5 1 0.000055191 0.000624924 -0.000613359 6 6 0.000992591 0.001687551 -0.001406746 7 1 -0.001151562 -0.000289306 0.000129636 8 1 0.000756274 0.000153714 -0.000176269 9 6 -0.000740148 -0.000827869 0.001710022 10 1 0.001983672 -0.000616342 0.000589733 11 1 0.000325107 0.000506754 -0.001406676 12 6 0.000866464 0.000706044 0.000654646 13 1 -0.000449175 0.000873960 0.000775933 14 6 0.000250639 -0.001829690 0.000385366 15 1 -0.000857676 0.000369457 -0.000602044 16 1 -0.000229870 0.000491249 -0.000639537 ------------------------------------------------------------------- Cartesian Forces: Max 0.002383971 RMS 0.000938683 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001851995 RMS 0.000689699 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 6 7 DE= -1.33D-03 DEPred=-1.40D-03 R= 9.48D-01 SS= 1.41D+00 RLast= 8.92D-01 DXNew= 2.0182D+00 2.6750D+00 Trust test= 9.48D-01 RLast= 8.92D-01 DXMaxT set to 2.02D+00 ITU= 1 1 -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00063 0.00386 0.00451 0.01265 0.01569 Eigenvalues --- 0.02676 0.02696 0.02709 0.02945 0.04004 Eigenvalues --- 0.04189 0.05168 0.05525 0.09046 0.09398 Eigenvalues --- 0.12613 0.13008 0.14889 0.15976 0.16001 Eigenvalues --- 0.16021 0.16131 0.16409 0.21151 0.21870 Eigenvalues --- 0.22611 0.24453 0.28159 0.29310 0.36419 Eigenvalues --- 0.36859 0.37119 0.37230 0.37230 0.37230 Eigenvalues --- 0.37231 0.37241 0.37253 0.37352 0.38300 Eigenvalues --- 0.54036 0.60948 RFO step: Lambda=-1.33913209D-03 EMin= 6.30220550D-04 Quartic linear search produced a step of 0.40463. Iteration 1 RMS(Cart)= 0.09383973 RMS(Int)= 0.02626011 Iteration 2 RMS(Cart)= 0.04202417 RMS(Int)= 0.00084277 Iteration 3 RMS(Cart)= 0.00117831 RMS(Int)= 0.00001994 Iteration 4 RMS(Cart)= 0.00000065 RMS(Int)= 0.00001993 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03213 -0.00054 -0.00053 -0.00163 -0.00216 2.02997 R2 2.02909 -0.00018 0.00008 -0.00040 -0.00032 2.02876 R3 2.48702 -0.00013 -0.00168 -0.00234 -0.00402 2.48299 R4 2.03539 0.00001 0.00053 0.00075 0.00128 2.03667 R5 2.84557 0.00185 -0.00595 -0.00196 -0.00791 2.83766 R6 2.04971 -0.00036 -0.00027 -0.00094 -0.00121 2.04850 R7 2.05423 0.00039 0.00136 0.00197 0.00333 2.05756 R8 2.92267 0.00181 0.00080 0.00316 0.00396 2.92663 R9 2.04875 0.00006 -0.00017 -0.00021 -0.00038 2.04837 R10 2.05666 -0.00050 0.00109 -0.00008 0.00101 2.05767 R11 2.85895 -0.00041 -0.00120 -0.00222 -0.00342 2.85553 R12 2.03624 -0.00023 -0.00006 -0.00083 -0.00090 2.03534 R13 2.48712 -0.00054 -0.00155 -0.00234 -0.00389 2.48323 R14 2.03193 -0.00031 -0.00025 -0.00115 -0.00141 2.03052 R15 2.02908 -0.00019 0.00008 -0.00029 -0.00021 2.02887 A1 2.02114 0.00118 0.00124 0.00821 0.00944 2.03058 A2 2.13065 -0.00059 -0.00128 -0.00530 -0.00658 2.12407 A3 2.13140 -0.00059 0.00005 -0.00291 -0.00287 2.12853 A4 2.08874 -0.00031 0.00170 0.00193 0.00354 2.09228 A5 2.17560 0.00089 0.00105 0.00190 0.00286 2.17846 A6 2.01821 -0.00056 -0.00300 -0.00297 -0.00605 2.01216 A7 1.92762 -0.00074 -0.00098 -0.00249 -0.00347 1.92415 A8 1.91009 -0.00004 -0.00092 0.00335 0.00241 1.91249 A9 1.94174 0.00089 -0.00286 -0.00638 -0.00926 1.93247 A10 1.87759 0.00019 0.00334 0.00569 0.00902 1.88661 A11 1.90922 -0.00007 0.00197 0.00105 0.00298 1.91220 A12 1.89619 -0.00024 -0.00030 -0.00078 -0.00110 1.89509 A13 1.89885 0.00055 -0.00070 0.00194 0.00124 1.90009 A14 1.90216 -0.00063 0.00053 -0.00213 -0.00161 1.90056 A15 1.95326 0.00113 -0.00002 0.00238 0.00235 1.95561 A16 1.86483 0.00074 0.00138 0.00963 0.01100 1.87584 A17 1.93181 -0.00137 0.00120 -0.00502 -0.00381 1.92800 A18 1.91059 -0.00043 -0.00232 -0.00640 -0.00873 1.90187 A19 2.01776 0.00020 -0.00037 0.00034 -0.00004 2.01773 A20 2.18510 -0.00117 0.00084 -0.00380 -0.00297 2.18213 A21 2.08025 0.00097 -0.00049 0.00355 0.00305 2.08331 A22 2.13502 -0.00089 -0.00059 -0.00592 -0.00651 2.12850 A23 2.12779 -0.00038 -0.00019 -0.00198 -0.00218 2.12561 A24 2.02038 0.00127 0.00078 0.00790 0.00868 2.02906 D1 -3.13631 0.00001 0.00726 -0.01096 -0.00370 -3.14000 D2 -0.03480 0.00073 -0.00657 0.01594 0.00936 -0.02544 D3 0.00565 0.00020 0.00484 -0.00344 0.00140 0.00705 D4 3.10716 0.00092 -0.00899 0.02346 0.01446 3.12162 D5 0.00717 0.00000 -0.09975 0.01793 -0.08181 -0.07464 D6 2.07106 -0.00025 -0.09681 0.02545 -0.07137 1.99969 D7 -2.11654 -0.00001 -0.09963 0.02263 -0.07701 -2.19356 D8 3.11013 0.00069 -0.11306 0.04394 -0.06910 3.04103 D9 -1.10916 0.00045 -0.11013 0.05147 -0.05866 -1.16782 D10 0.98642 0.00069 -0.11294 0.04865 -0.06430 0.92212 D11 0.90583 0.00065 -0.00138 0.05946 0.05807 0.96390 D12 -1.12152 -0.00019 -0.00293 0.04809 0.04514 -1.07638 D13 3.04599 0.00005 -0.00036 0.05604 0.05567 3.10165 D14 -1.22855 0.00104 0.00040 0.06610 0.06651 -1.16204 D15 3.02728 0.00020 -0.00115 0.05473 0.05358 3.08087 D16 0.91160 0.00044 0.00142 0.06268 0.06411 0.97571 D17 3.00961 0.00100 -0.00452 0.05914 0.05463 3.06424 D18 0.98227 0.00015 -0.00607 0.04777 0.04170 1.02397 D19 -1.13342 0.00040 -0.00350 0.05572 0.05223 -1.08119 D20 0.59378 0.00048 0.10372 0.17671 0.28043 0.87421 D21 -2.56036 0.00058 0.10030 0.18545 0.28576 -2.27460 D22 2.71506 0.00100 0.10366 0.17730 0.28096 2.99602 D23 -0.43908 0.00110 0.10024 0.18604 0.28628 -0.15280 D24 -1.51703 0.00083 0.10465 0.18219 0.28684 -1.23019 D25 1.61202 0.00093 0.10123 0.19094 0.29217 1.90419 D26 0.02008 0.00002 0.00547 -0.00045 0.00502 0.02509 D27 -3.12328 -0.00006 0.00542 -0.00454 0.00087 -3.12241 D28 -3.13448 0.00011 0.00194 0.00856 0.01051 -3.12397 D29 0.00535 0.00003 0.00189 0.00447 0.00636 0.01172 Item Value Threshold Converged? Maximum Force 0.001852 0.000450 NO RMS Force 0.000690 0.000300 NO Maximum Displacement 0.467706 0.001800 NO RMS Displacement 0.130565 0.001200 NO Predicted change in Energy=-1.136182D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.038684 -0.262357 -0.523543 2 1 0 -3.554639 -1.001087 -1.135031 3 1 0 -5.111046 -0.300409 -0.489533 4 6 0 -3.353464 0.640926 0.140538 5 1 0 -3.869312 1.367674 0.746595 6 6 0 -1.855096 0.738115 0.158627 7 1 0 -1.418977 -0.087226 -0.392470 8 1 0 -1.543857 1.665715 -0.319078 9 6 0 -1.322888 0.729278 1.612989 10 1 0 -1.695658 -0.154843 2.117286 11 1 0 -1.718696 1.596887 2.138570 12 6 0 0.186751 0.770123 1.664838 13 1 0 0.652349 1.537981 1.070139 14 6 0 0.939317 -0.041362 2.373300 15 1 0 0.519919 -0.831603 2.968438 16 1 0 2.009361 0.045510 2.385189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074216 0.000000 3 H 1.073576 1.824834 0.000000 4 C 1.313944 2.088960 2.090979 0.000000 5 H 2.073387 3.041473 2.419176 1.077760 0.000000 6 C 2.496869 2.754418 3.478484 1.501625 2.190689 7 H 2.628824 2.438768 3.699492 2.134606 3.068932 8 H 3.159656 3.438146 4.076706 2.129816 2.575311 9 C 3.594949 3.940367 4.453201 2.509812 2.764501 10 H 3.532040 3.840508 4.299019 2.699833 2.986908 11 H 3.990737 4.564715 4.691982 2.752901 2.572020 12 C 4.869222 4.997444 5.818419 3.856592 4.201414 13 H 5.271321 5.385943 6.247317 4.208967 4.536420 14 C 5.763768 5.781444 6.698493 4.886585 5.268250 15 H 5.770514 5.785257 6.629290 5.016817 5.388762 16 H 6.718210 6.666739 7.686604 5.844046 6.244350 6 7 8 9 10 6 C 0.000000 7 H 1.084018 0.000000 8 H 1.088813 1.758915 0.000000 9 C 1.548707 2.167436 2.158384 0.000000 10 H 2.158504 2.525866 3.045216 1.083948 0.000000 11 H 2.162469 3.054870 2.464820 1.088873 1.752011 12 C 2.537486 2.746985 2.780829 1.511081 2.145632 13 H 2.785305 3.011796 2.601838 2.202327 3.078199 14 C 3.649809 3.634988 4.040936 2.507893 2.649814 15 H 3.999969 3.950838 4.615575 2.769392 2.468046 16 H 4.513459 4.414353 4.750103 3.488225 3.720092 11 12 13 14 15 11 H 0.000000 12 C 2.130419 0.000000 13 H 2.601320 1.077058 0.000000 14 C 3.131132 1.314071 2.067584 0.000000 15 H 3.405531 2.091866 3.039079 1.074507 0.000000 16 H 4.045491 2.089469 2.407967 1.073631 1.824265 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.871334 -0.572342 0.100740 2 1 0 2.772979 -1.240673 0.935964 3 1 0 3.792084 -0.628477 -0.448471 4 6 0 1.917677 0.270850 -0.224858 5 1 0 2.046862 0.927349 -1.069777 6 6 0 0.597636 0.386649 0.481514 7 1 0 0.514813 -0.374461 1.248943 8 1 0 0.525320 1.360902 0.962258 9 6 0 -0.574516 0.242516 -0.520374 10 1 0 -0.462997 -0.691939 -1.058240 11 1 0 -0.515969 1.048752 -1.249894 12 6 0 -1.918810 0.299092 0.167403 13 1 0 -2.063179 1.128021 0.839777 14 6 0 -2.891456 -0.567456 -0.005337 15 1 0 -2.786824 -1.418058 -0.653481 16 1 0 -3.834275 -0.467279 0.498390 --------------------------------------------------------------------- Rotational constants (GHZ): 13.2560197 1.3801266 1.3569380 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0200281167 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.691731967 A.U. after 13 cycles Convg = 0.5360D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002133957 -0.001524740 -0.001400720 2 1 -0.000057650 -0.000630106 0.000182341 3 1 0.000157220 0.000227027 -0.000228470 4 6 -0.002715982 0.001276388 0.001513566 5 1 -0.000418616 0.000090757 -0.001055396 6 6 0.002785321 0.002243432 0.000336573 7 1 0.000287392 0.000532955 -0.000039000 8 1 0.000393054 -0.001215737 -0.000079290 9 6 0.001950565 -0.000501866 0.000802676 10 1 0.001160608 -0.000102628 0.000779504 11 1 -0.000377676 -0.000565578 -0.001209669 12 6 -0.001713279 0.001819932 -0.000963211 13 1 -0.000568540 0.001013571 0.000502340 14 6 0.001520877 -0.002803835 0.000619876 15 1 -0.000142739 0.000393336 0.000543453 16 1 -0.000126597 -0.000252910 -0.000304573 ------------------------------------------------------------------- Cartesian Forces: Max 0.002803835 RMS 0.001167974 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005205968 RMS 0.001038596 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 7 8 DE= -1.20D-03 DEPred=-1.14D-03 R= 1.05D+00 SS= 1.41D+00 RLast= 7.40D-01 DXNew= 3.3941D+00 2.2201D+00 Trust test= 1.05D+00 RLast= 7.40D-01 DXMaxT set to 2.22D+00 ITU= 1 1 1 -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00116 0.00198 0.00452 0.01269 0.01511 Eigenvalues --- 0.02694 0.02708 0.02777 0.02865 0.04018 Eigenvalues --- 0.04235 0.05229 0.05608 0.08969 0.09398 Eigenvalues --- 0.12682 0.12890 0.14981 0.15970 0.16001 Eigenvalues --- 0.16025 0.16109 0.16434 0.21109 0.22081 Eigenvalues --- 0.22724 0.24428 0.28232 0.29825 0.36503 Eigenvalues --- 0.36845 0.37225 0.37229 0.37230 0.37230 Eigenvalues --- 0.37231 0.37239 0.37305 0.37432 0.38501 Eigenvalues --- 0.54022 0.62721 RFO step: Lambda=-8.47065212D-04 EMin= 1.16150757D-03 Quartic linear search produced a step of 0.40966. Iteration 1 RMS(Cart)= 0.11658738 RMS(Int)= 0.00719551 Iteration 2 RMS(Cart)= 0.01065890 RMS(Int)= 0.00003307 Iteration 3 RMS(Cart)= 0.00005521 RMS(Int)= 0.00001269 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001269 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02997 0.00030 -0.00088 0.00031 -0.00058 2.02939 R2 2.02876 -0.00017 -0.00013 -0.00057 -0.00070 2.02806 R3 2.48299 0.00312 -0.00165 0.00387 0.00222 2.48522 R4 2.03667 -0.00033 0.00052 -0.00073 -0.00021 2.03647 R5 2.83766 0.00521 -0.00324 0.01297 0.00973 2.84739 R6 2.04850 -0.00027 -0.00050 -0.00069 -0.00118 2.04731 R7 2.05756 -0.00089 0.00136 -0.00220 -0.00083 2.05672 R8 2.92663 0.00131 0.00162 0.00418 0.00581 2.93244 R9 2.04837 0.00005 -0.00016 -0.00027 -0.00043 2.04794 R10 2.05767 -0.00090 0.00041 -0.00238 -0.00197 2.05570 R11 2.85553 -0.00101 -0.00140 -0.00140 -0.00280 2.85273 R12 2.03534 0.00020 -0.00037 0.00003 -0.00034 2.03500 R13 2.48323 0.00282 -0.00159 0.00376 0.00217 2.48541 R14 2.03052 0.00007 -0.00058 -0.00012 -0.00070 2.02982 R15 2.02887 -0.00015 -0.00008 -0.00048 -0.00056 2.02831 A1 2.03058 -0.00014 0.00387 0.00217 0.00602 2.03660 A2 2.12407 0.00036 -0.00270 0.00011 -0.00261 2.12146 A3 2.12853 -0.00022 -0.00117 -0.00222 -0.00342 2.12511 A4 2.09228 -0.00101 0.00145 -0.00285 -0.00141 2.09087 A5 2.17846 0.00075 0.00117 0.00065 0.00181 2.18027 A6 2.01216 0.00027 -0.00248 0.00196 -0.00053 2.01164 A7 1.92415 -0.00037 -0.00142 0.00068 -0.00073 1.92341 A8 1.91249 -0.00084 0.00099 -0.00092 0.00004 1.91254 A9 1.93247 0.00276 -0.00379 0.00953 0.00572 1.93820 A10 1.88661 -0.00004 0.00369 -0.00488 -0.00119 1.88542 A11 1.91220 -0.00134 0.00122 -0.00667 -0.00546 1.90674 A12 1.89509 -0.00023 -0.00045 0.00193 0.00147 1.89656 A13 1.90009 0.00093 0.00051 0.00263 0.00314 1.90323 A14 1.90056 -0.00059 -0.00066 -0.00401 -0.00468 1.89588 A15 1.95561 -0.00029 0.00096 -0.00117 -0.00021 1.95540 A16 1.87584 0.00006 0.00451 0.00414 0.00865 1.88449 A17 1.92800 -0.00074 -0.00156 -0.00535 -0.00691 1.92110 A18 1.90187 0.00063 -0.00358 0.00397 0.00039 1.90226 A19 2.01773 -0.00044 -0.00001 -0.00134 -0.00139 2.01634 A20 2.18213 -0.00049 -0.00122 -0.00358 -0.00483 2.17729 A21 2.08331 0.00093 0.00125 0.00500 0.00622 2.08953 A22 2.12850 -0.00011 -0.00267 -0.00277 -0.00546 2.12305 A23 2.12561 0.00005 -0.00089 -0.00010 -0.00101 2.12461 A24 2.02906 0.00006 0.00355 0.00293 0.00647 2.03552 D1 -3.14000 0.00022 -0.00151 0.01471 0.01319 -3.12681 D2 -0.02544 0.00069 0.00384 0.00394 0.00778 -0.01766 D3 0.00705 0.00004 0.00057 0.00010 0.00066 0.00772 D4 3.12162 0.00050 0.00592 -0.01067 -0.00474 3.11688 D5 -0.07464 0.00045 -0.03352 0.12670 0.09319 0.01855 D6 1.99969 -0.00035 -0.02924 0.12055 0.09132 2.09101 D7 -2.19356 0.00055 -0.03155 0.12832 0.09677 -2.09679 D8 3.04103 0.00087 -0.02831 0.11630 0.08799 3.12902 D9 -1.16782 0.00008 -0.02403 0.11015 0.08611 -1.08170 D10 0.92212 0.00098 -0.02634 0.11792 0.09157 1.01368 D11 0.96390 0.00049 0.02379 0.06928 0.09306 1.05696 D12 -1.07638 0.00022 0.01849 0.06510 0.08358 -0.99279 D13 3.10165 0.00001 0.02280 0.06357 0.08636 -3.09517 D14 -1.16204 0.00004 0.02725 0.06665 0.09390 -1.06814 D15 3.08087 -0.00022 0.02195 0.06247 0.08442 -3.11789 D16 0.97571 -0.00043 0.02626 0.06094 0.08720 1.06291 D17 3.06424 0.00099 0.02238 0.07519 0.09758 -3.12137 D18 1.02397 0.00073 0.01708 0.07101 0.08810 1.11207 D19 -1.08119 0.00052 0.02140 0.06948 0.09088 -0.99031 D20 0.87421 0.00006 0.11488 0.05178 0.16667 1.04088 D21 -2.27460 0.00023 0.11707 0.06478 0.18183 -2.09277 D22 2.99602 0.00054 0.11510 0.05058 0.16569 -3.12148 D23 -0.15280 0.00070 0.11728 0.06358 0.18085 0.02805 D24 -1.23019 0.00056 0.11751 0.05489 0.17240 -1.05778 D25 1.90419 0.00073 0.11969 0.06789 0.18756 2.09175 D26 0.02509 -0.00067 0.00206 -0.03062 -0.02858 -0.00349 D27 -3.12241 -0.00042 0.00036 -0.01919 -0.01885 -3.14126 D28 -3.12397 -0.00050 0.00430 -0.01719 -0.01286 -3.13683 D29 0.01172 -0.00025 0.00261 -0.00576 -0.00313 0.00858 Item Value Threshold Converged? Maximum Force 0.005206 0.000450 NO RMS Force 0.001039 0.000300 NO Maximum Displacement 0.400590 0.001800 NO RMS Displacement 0.117434 0.001200 NO Predicted change in Energy=-7.117807D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.040342 -0.275361 -0.481986 2 1 0 -3.568742 -1.108965 -0.967762 3 1 0 -5.113457 -0.261426 -0.482100 4 6 0 -3.335764 0.675997 0.090751 5 1 0 -3.838487 1.492764 0.582171 6 6 0 -1.831011 0.712345 0.159779 7 1 0 -1.412311 -0.148928 -0.346815 8 1 0 -1.464520 1.607572 -0.339025 9 6 0 -1.340798 0.728200 1.632009 10 1 0 -1.685218 -0.171066 2.129150 11 1 0 -1.785979 1.582551 2.137255 12 6 0 0.162374 0.829540 1.727393 13 1 0 0.598018 1.705102 1.276534 14 6 0 0.939026 -0.063349 2.301297 15 1 0 0.537890 -0.949741 2.756455 16 1 0 2.004701 0.058086 2.341746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073909 0.000000 3 H 1.073205 1.827658 0.000000 4 C 1.315120 2.088257 2.089764 0.000000 5 H 2.073509 3.040403 2.415658 1.077651 0.000000 6 C 2.503711 2.758302 3.483488 1.506774 2.194864 7 H 2.634541 2.440787 3.705326 2.138138 3.073190 8 H 3.193859 3.493227 4.102239 2.134032 2.549020 9 C 3.572625 3.885579 4.436415 2.521526 2.815168 10 H 3.517885 3.744086 4.310407 2.756245 3.130182 11 H 3.923571 4.479245 4.618807 2.722472 2.576652 12 C 4.874935 4.994286 5.822926 3.865119 4.214058 13 H 5.341255 5.506153 6.291341 4.235537 4.495531 14 C 5.708391 5.665690 6.664765 4.868981 5.310510 15 H 5.648229 5.546131 6.549789 4.975359 5.463151 16 H 6.680359 6.586207 7.664487 5.828323 6.268751 6 7 8 9 10 6 C 0.000000 7 H 1.083392 0.000000 8 H 1.088371 1.757293 0.000000 9 C 1.551780 2.165690 2.161846 0.000000 10 H 2.163352 2.491058 3.050270 1.083722 0.000000 11 H 2.160948 3.050942 2.497184 1.087831 1.756528 12 C 2.538648 2.781973 2.742663 1.509601 2.139210 13 H 2.851822 3.180269 2.621756 2.199933 3.075732 14 C 3.586211 3.542402 3.942120 2.504415 2.632090 15 H 3.888052 3.751649 4.486813 2.758502 2.437633 16 H 4.461134 4.352836 4.650046 3.484988 3.703135 11 12 13 14 15 11 H 0.000000 12 C 2.128636 0.000000 13 H 2.537578 1.076878 0.000000 14 C 3.187719 1.315221 2.072159 0.000000 15 H 3.492317 2.089455 3.040061 1.074137 0.000000 16 H 4.090851 2.089674 2.413730 1.073333 1.827357 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.854265 -0.590249 0.021782 2 1 0 2.707351 -1.434407 0.669158 3 1 0 3.793090 -0.537112 -0.495473 4 6 0 1.925268 0.327513 -0.133838 5 1 0 2.097343 1.155913 -0.801277 6 6 0 0.573495 0.307989 0.531517 7 1 0 0.483973 -0.561625 1.171435 8 1 0 0.459129 1.195376 1.151208 9 6 0 -0.565924 0.287563 -0.521730 10 1 0 -0.469920 -0.604647 -1.129348 11 1 0 -0.452309 1.151244 -1.173283 12 6 0 -1.931489 0.332712 0.120210 13 1 0 -2.128751 1.197323 0.731112 14 6 0 -2.854011 -0.595047 -0.014040 15 1 0 -2.688615 -1.471796 -0.612141 16 1 0 -3.810915 -0.513146 0.465201 --------------------------------------------------------------------- Rotational constants (GHZ): 12.9055256 1.3993394 1.3641343 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0996185066 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.692445229 A.U. after 13 cycles Convg = 0.2863D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000204613 -0.000405948 0.000491129 2 1 -0.000461921 -0.000527829 -0.000596412 3 1 -0.000036254 -0.000217716 -0.000608255 4 6 -0.000625057 0.000993165 0.001865601 5 1 -0.000212717 0.000116213 -0.001072434 6 6 0.001188761 0.001027032 0.000284295 7 1 0.000580325 0.000312860 -0.000349059 8 1 0.000006474 -0.000990958 0.000096590 9 6 0.000967217 0.000380613 0.000466994 10 1 -0.000408958 0.000407761 0.000336843 11 1 -0.000649068 -0.000802485 -0.000090742 12 6 -0.001052713 0.000469051 -0.001446014 13 1 0.000008796 0.000322800 0.000191735 14 6 0.000433056 -0.000210698 0.000012445 15 1 0.000422010 -0.000347517 0.000360130 16 1 0.000044663 -0.000526347 0.000057155 ------------------------------------------------------------------- Cartesian Forces: Max 0.001865601 RMS 0.000632445 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001925022 RMS 0.000547198 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 8 9 DE= -7.13D-04 DEPred=-7.12D-04 R= 1.00D+00 SS= 1.41D+00 RLast= 5.57D-01 DXNew= 3.7338D+00 1.6709D+00 Trust test= 1.00D+00 RLast= 5.57D-01 DXMaxT set to 2.22D+00 ITU= 1 1 1 1 -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00125 0.00212 0.00450 0.01274 0.01474 Eigenvalues --- 0.02685 0.02698 0.02834 0.02850 0.04040 Eigenvalues --- 0.04202 0.05306 0.05453 0.09015 0.09409 Eigenvalues --- 0.12689 0.12793 0.15126 0.15995 0.15999 Eigenvalues --- 0.16011 0.16075 0.16438 0.21098 0.22238 Eigenvalues --- 0.22313 0.24622 0.28230 0.29242 0.35606 Eigenvalues --- 0.36701 0.37180 0.37230 0.37230 0.37230 Eigenvalues --- 0.37233 0.37241 0.37275 0.37327 0.37758 Eigenvalues --- 0.54017 0.61691 RFO step: Lambda=-1.91044598D-04 EMin= 1.24812443D-03 Quartic linear search produced a step of 0.32724. Iteration 1 RMS(Cart)= 0.05420902 RMS(Int)= 0.00161516 Iteration 2 RMS(Cart)= 0.00205208 RMS(Int)= 0.00003590 Iteration 3 RMS(Cart)= 0.00000163 RMS(Int)= 0.00003589 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003589 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02939 0.00048 -0.00019 0.00132 0.00113 2.03053 R2 2.02806 0.00003 -0.00023 0.00025 0.00002 2.02808 R3 2.48522 0.00152 0.00073 0.00104 0.00176 2.48698 R4 2.03647 -0.00030 -0.00007 -0.00095 -0.00102 2.03544 R5 2.84739 0.00154 0.00318 0.00191 0.00509 2.85248 R6 2.04731 0.00014 -0.00039 0.00074 0.00035 2.04766 R7 2.05672 -0.00086 -0.00027 -0.00225 -0.00252 2.05420 R8 2.93244 -0.00018 0.00190 -0.00055 0.00135 2.93379 R9 2.04794 -0.00005 -0.00014 -0.00022 -0.00036 2.04758 R10 2.05570 -0.00041 -0.00064 -0.00079 -0.00144 2.05427 R11 2.85273 -0.00022 -0.00092 0.00107 0.00015 2.85288 R12 2.03500 0.00019 -0.00011 0.00030 0.00019 2.03520 R13 2.48541 0.00146 0.00071 0.00095 0.00166 2.48707 R14 2.02982 0.00028 -0.00023 0.00089 0.00066 2.03048 R15 2.02831 -0.00001 -0.00018 0.00006 -0.00012 2.02818 A1 2.03660 -0.00084 0.00197 -0.00567 -0.00378 2.03281 A2 2.12146 0.00068 -0.00085 0.00423 0.00330 2.12476 A3 2.12511 0.00017 -0.00112 0.00159 0.00040 2.12551 A4 2.09087 -0.00035 -0.00046 -0.00090 -0.00151 2.08936 A5 2.18027 -0.00015 0.00059 -0.00219 -0.00174 2.17853 A6 2.01164 0.00051 -0.00017 0.00397 0.00366 2.01529 A7 1.92341 0.00006 -0.00024 0.00099 0.00076 1.92417 A8 1.91254 -0.00026 0.00001 0.00047 0.00046 1.91300 A9 1.93820 0.00086 0.00187 0.00372 0.00558 1.94377 A10 1.88542 -0.00024 -0.00039 -0.00587 -0.00626 1.87916 A11 1.90674 -0.00050 -0.00179 -0.00145 -0.00324 1.90351 A12 1.89656 0.00005 0.00048 0.00189 0.00235 1.89890 A13 1.90323 0.00052 0.00103 -0.00197 -0.00095 1.90228 A14 1.89588 0.00034 -0.00153 0.00340 0.00189 1.89777 A15 1.95540 -0.00193 -0.00007 -0.00844 -0.00851 1.94689 A16 1.88449 -0.00064 0.00283 -0.00748 -0.00466 1.87983 A17 1.92110 0.00066 -0.00226 0.00462 0.00233 1.92343 A18 1.90226 0.00107 0.00013 0.00985 0.00998 1.91224 A19 2.01634 -0.00014 -0.00045 0.00050 0.00003 2.01637 A20 2.17729 0.00020 -0.00158 0.00158 -0.00002 2.17728 A21 2.08953 -0.00005 0.00203 -0.00208 -0.00007 2.08946 A22 2.12305 0.00046 -0.00179 0.00318 0.00139 2.12444 A23 2.12461 0.00027 -0.00033 0.00193 0.00159 2.12620 A24 2.03552 -0.00072 0.00212 -0.00509 -0.00298 2.03254 D1 -3.12681 -0.00047 0.00432 -0.03335 -0.02901 3.12737 D2 -0.01766 0.00005 0.00255 0.00114 0.00366 -0.01399 D3 0.00772 0.00010 0.00022 -0.00586 -0.00562 0.00210 D4 3.11688 0.00062 -0.00155 0.02862 0.02705 -3.13926 D5 0.01855 0.00011 0.03050 0.01725 0.04774 0.06629 D6 2.09101 -0.00031 0.02988 0.01094 0.04080 2.13181 D7 -2.09679 0.00014 0.03167 0.01595 0.04760 -2.04919 D8 3.12902 0.00060 0.02879 0.05027 0.07908 -3.07508 D9 -1.08170 0.00018 0.02818 0.04396 0.07215 -1.00955 D10 1.01368 0.00062 0.02996 0.04896 0.07894 1.09263 D11 1.05696 -0.00004 0.03045 -0.00258 0.02786 1.08482 D12 -0.99279 0.00025 0.02735 0.00556 0.03291 -0.95988 D13 -3.09517 -0.00011 0.02826 -0.00369 0.02457 -3.07060 D14 -1.06814 -0.00033 0.03073 -0.00526 0.02547 -1.04267 D15 -3.11789 -0.00005 0.02763 0.00288 0.03051 -3.08738 D16 1.06291 -0.00040 0.02854 -0.00637 0.02217 1.08509 D17 -3.12137 0.00021 0.03193 0.00153 0.03346 -3.08790 D18 1.11207 0.00050 0.02883 0.00967 0.03851 1.15058 D19 -0.99031 0.00014 0.02974 0.00042 0.03017 -0.96014 D20 1.04088 0.00015 0.05454 0.01456 0.06910 1.10998 D21 -2.09277 0.00019 0.05950 0.01515 0.07464 -2.01813 D22 -3.12148 -0.00002 0.05422 0.00956 0.06378 -3.05770 D23 0.02805 0.00002 0.05918 0.01015 0.06932 0.09737 D24 -1.05778 0.00023 0.05642 0.00907 0.06551 -0.99228 D25 2.09175 0.00027 0.06138 0.00966 0.07105 2.16280 D26 -0.00349 -0.00012 -0.00935 0.00115 -0.00821 -0.01171 D27 -3.14126 -0.00020 -0.00617 -0.00575 -0.01192 3.13000 D28 -3.13683 -0.00007 -0.00421 0.00175 -0.00246 -3.13929 D29 0.00858 -0.00016 -0.00102 -0.00514 -0.00616 0.00242 Item Value Threshold Converged? Maximum Force 0.001925 0.000450 NO RMS Force 0.000547 0.000300 NO Maximum Displacement 0.194082 0.001800 NO RMS Displacement 0.054356 0.001200 NO Predicted change in Energy=-1.484626D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.036440 -0.285694 -0.457422 2 1 0 -3.570503 -1.155726 -0.882290 3 1 0 -5.107966 -0.246428 -0.503066 4 6 0 -3.329149 0.688376 0.074483 5 1 0 -3.829618 1.551907 0.479467 6 6 0 -1.822934 0.705996 0.171942 7 1 0 -1.405252 -0.165707 -0.317766 8 1 0 -1.434927 1.586323 -0.334142 9 6 0 -1.352001 0.730990 1.651077 10 1 0 -1.691184 -0.172107 2.144443 11 1 0 -1.817886 1.576071 2.151589 12 6 0 0.149667 0.848235 1.752974 13 1 0 0.571933 1.757805 1.360215 14 6 0 0.941078 -0.071708 2.262380 15 1 0 0.554654 -0.991645 2.661019 16 1 0 2.005910 0.056634 2.301949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074508 0.000000 3 H 1.073216 1.826041 0.000000 4 C 1.316053 2.091501 2.090839 0.000000 5 H 2.072996 3.041842 2.415275 1.077111 0.000000 6 C 2.505824 2.762501 3.486285 1.509467 2.199299 7 H 2.637622 2.446863 3.708226 2.141190 3.076252 8 H 3.207416 3.518521 4.108373 2.135735 2.529366 9 C 3.561689 3.859974 4.438801 2.529146 2.860972 10 H 3.504687 3.696006 4.323104 2.776346 3.212051 11 H 3.898088 4.442837 4.603620 2.717773 2.616035 12 C 4.867766 4.979975 5.825008 3.865883 4.236943 13 H 5.358805 5.538706 6.304761 4.244435 4.493524 14 C 5.676161 5.605213 6.653507 4.857928 5.345507 15 H 5.594746 5.440486 6.529322 4.959492 5.518212 16 H 6.651414 6.534951 7.652920 5.815802 6.293701 6 7 8 9 10 6 C 0.000000 7 H 1.083577 0.000000 8 H 1.087036 1.752359 0.000000 9 C 1.552496 2.164080 2.163231 0.000000 10 H 2.163142 2.478764 3.049776 1.083531 0.000000 11 H 2.162419 3.049880 2.515079 1.087071 1.752778 12 C 2.532006 2.780974 2.722456 1.509681 2.140813 13 H 2.872922 3.228743 2.632059 2.200107 3.075919 14 C 3.551692 3.488732 3.890552 2.505240 2.636815 15 H 3.838022 3.660131 4.424403 2.760939 2.445870 16 H 4.429294 4.306781 4.596551 3.486252 3.707511 11 12 13 14 15 11 H 0.000000 12 C 2.135394 0.000000 13 H 2.523992 1.076981 0.000000 14 C 3.215484 1.316100 2.072991 0.000000 15 H 3.532935 2.091343 3.041688 1.074486 0.000000 16 H 4.117367 2.091325 2.416017 1.073268 1.825914 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.840881 -0.600130 -0.007149 2 1 0 2.669479 -1.502293 0.550784 3 1 0 3.800916 -0.503318 -0.476993 4 6 0 1.928101 0.343911 -0.094402 5 1 0 2.139562 1.241088 -0.651651 6 6 0 0.559835 0.281158 0.539951 7 1 0 0.461873 -0.621284 1.131677 8 1 0 0.427870 1.129117 1.207183 9 6 0 -0.562611 0.308799 -0.532240 10 1 0 -0.466489 -0.564800 -1.165979 11 1 0 -0.426520 1.187502 -1.157607 12 6 0 -1.932874 0.345837 0.100329 13 1 0 -2.150296 1.223295 0.685719 14 6 0 -2.835277 -0.605984 -0.008420 15 1 0 -2.651701 -1.495634 -0.582304 16 1 0 -3.793024 -0.535221 0.470763 --------------------------------------------------------------------- Rotational constants (GHZ): 12.6893070 1.4103812 1.3697836 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.1420191933 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.692572081 A.U. after 11 cycles Convg = 0.4478D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000323292 0.000536937 -0.000520620 2 1 -0.000229743 -0.000341723 0.000379234 3 1 -0.000126168 -0.000413308 0.000291547 4 6 0.000452558 0.000839807 -0.001111319 5 1 -0.000058479 -0.000290914 0.000464811 6 6 -0.000174241 -0.000314981 0.000584779 7 1 0.000182970 0.000027439 -0.000010596 8 1 -0.000219892 0.000057644 0.000090322 9 6 0.000423352 -0.000061220 -0.000080654 10 1 -0.000214498 0.000023101 0.000101339 11 1 0.000113876 -0.000080444 -0.000026133 12 6 -0.000515494 0.000150250 -0.000006030 13 1 0.000018666 0.000024303 -0.000037150 14 6 -0.000242033 0.000059441 -0.000406059 15 1 0.000193646 -0.000062177 0.000209332 16 1 0.000072187 -0.000154153 0.000077197 ------------------------------------------------------------------- Cartesian Forces: Max 0.001111319 RMS 0.000328129 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000666160 RMS 0.000197573 Search for a local minimum. Step number 10 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 9 10 DE= -1.27D-04 DEPred=-1.48D-04 R= 8.54D-01 SS= 1.41D+00 RLast= 2.51D-01 DXNew= 3.7338D+00 7.5162D-01 Trust test= 8.54D-01 RLast= 2.51D-01 DXMaxT set to 2.22D+00 ITU= 1 1 1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00125 0.00195 0.00438 0.01271 0.01726 Eigenvalues --- 0.02695 0.02707 0.02842 0.03432 0.04112 Eigenvalues --- 0.04169 0.05300 0.05411 0.09041 0.09363 Eigenvalues --- 0.12639 0.12769 0.14686 0.15971 0.15999 Eigenvalues --- 0.16013 0.16075 0.16422 0.20914 0.21235 Eigenvalues --- 0.22251 0.24658 0.28387 0.29129 0.35825 Eigenvalues --- 0.36679 0.37076 0.37230 0.37230 0.37230 Eigenvalues --- 0.37233 0.37242 0.37284 0.37328 0.37787 Eigenvalues --- 0.54015 0.61127 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 RFO step: Lambda=-1.07662768D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.90049 0.09951 Iteration 1 RMS(Cart)= 0.02076927 RMS(Int)= 0.00021793 Iteration 2 RMS(Cart)= 0.00033816 RMS(Int)= 0.00001555 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00001555 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03053 0.00003 -0.00011 0.00027 0.00016 2.03069 R2 2.02808 0.00010 0.00000 0.00026 0.00026 2.02834 R3 2.48698 0.00012 -0.00018 0.00006 -0.00011 2.48687 R4 2.03544 -0.00003 0.00010 -0.00052 -0.00042 2.03503 R5 2.85248 -0.00033 -0.00051 0.00077 0.00027 2.85275 R6 2.04766 0.00005 -0.00003 0.00016 0.00013 2.04779 R7 2.05420 -0.00007 0.00025 -0.00083 -0.00058 2.05362 R8 2.93379 -0.00021 -0.00013 0.00090 0.00076 2.93455 R9 2.04758 0.00009 0.00004 0.00007 0.00010 2.04768 R10 2.05427 -0.00012 0.00014 -0.00075 -0.00060 2.05366 R11 2.85288 -0.00048 -0.00002 -0.00071 -0.00072 2.85216 R12 2.03520 0.00004 -0.00002 -0.00004 -0.00006 2.03514 R13 2.48707 0.00008 -0.00017 -0.00015 -0.00031 2.48676 R14 2.03048 0.00006 -0.00007 0.00026 0.00020 2.03068 R15 2.02818 0.00006 0.00001 0.00011 0.00012 2.02831 A1 2.03281 -0.00032 0.00038 -0.00216 -0.00184 2.03097 A2 2.12476 0.00017 -0.00033 0.00142 0.00104 2.12580 A3 2.12551 0.00016 -0.00004 0.00099 0.00089 2.12640 A4 2.08936 0.00001 0.00015 -0.00073 -0.00063 2.08873 A5 2.17853 -0.00012 0.00017 -0.00147 -0.00134 2.17719 A6 2.01529 0.00011 -0.00036 0.00220 0.00179 2.01709 A7 1.92417 0.00003 -0.00008 -0.00032 -0.00040 1.92377 A8 1.91300 -0.00020 -0.00005 -0.00110 -0.00115 1.91186 A9 1.94377 0.00029 -0.00055 0.00321 0.00266 1.94643 A10 1.87916 0.00007 0.00062 -0.00134 -0.00072 1.87844 A11 1.90351 -0.00019 0.00032 -0.00132 -0.00100 1.90250 A12 1.89890 0.00000 -0.00023 0.00074 0.00050 1.89941 A13 1.90228 0.00012 0.00009 0.00043 0.00052 1.90280 A14 1.89777 0.00018 -0.00019 0.00153 0.00134 1.89911 A15 1.94689 -0.00052 0.00085 -0.00359 -0.00275 1.94414 A16 1.87983 -0.00012 0.00046 -0.00156 -0.00110 1.87873 A17 1.92343 0.00023 -0.00023 0.00107 0.00084 1.92427 A18 1.91224 0.00012 -0.00099 0.00220 0.00120 1.91344 A19 2.01637 -0.00001 0.00000 0.00058 0.00057 2.01694 A20 2.17728 0.00001 0.00000 -0.00013 -0.00013 2.17715 A21 2.08946 0.00000 0.00001 -0.00053 -0.00053 2.08893 A22 2.12444 0.00021 -0.00014 0.00114 0.00101 2.12545 A23 2.12620 0.00007 -0.00016 0.00064 0.00048 2.12668 A24 2.03254 -0.00029 0.00030 -0.00178 -0.00149 2.03105 D1 3.12737 0.00067 0.00289 0.01931 0.02218 -3.13364 D2 -0.01399 0.00021 -0.00036 0.00086 0.00051 -0.01348 D3 0.00210 -0.00016 0.00056 0.00033 0.00088 0.00298 D4 -3.13926 -0.00062 -0.00269 -0.01811 -0.02079 3.12313 D5 0.06629 0.00028 -0.00475 0.04677 0.04202 0.10831 D6 2.13181 0.00026 -0.00406 0.04426 0.04020 2.17202 D7 -2.04919 0.00031 -0.00474 0.04652 0.04178 -2.00740 D8 -3.07508 -0.00016 -0.00787 0.02903 0.02115 -3.05393 D9 -1.00955 -0.00019 -0.00718 0.02651 0.01933 -0.99022 D10 1.09263 -0.00013 -0.00786 0.02877 0.02091 1.11354 D11 1.08482 -0.00001 -0.00277 -0.00104 -0.00381 1.08101 D12 -0.95988 -0.00003 -0.00327 -0.00027 -0.00354 -0.96342 D13 -3.07060 0.00002 -0.00244 -0.00175 -0.00419 -3.07479 D14 -1.04267 -0.00010 -0.00253 -0.00183 -0.00436 -1.04704 D15 -3.08738 -0.00012 -0.00304 -0.00106 -0.00409 -3.09147 D16 1.08509 -0.00007 -0.00221 -0.00254 -0.00475 1.08034 D17 -3.08790 -0.00007 -0.00333 0.00010 -0.00323 -3.09113 D18 1.15058 -0.00009 -0.00383 0.00088 -0.00296 1.14762 D19 -0.96014 -0.00004 -0.00300 -0.00061 -0.00361 -0.96375 D20 1.10998 -0.00003 -0.00688 0.01216 0.00528 1.11527 D21 -2.01813 0.00005 -0.00743 0.01921 0.01178 -2.00635 D22 -3.05770 -0.00007 -0.00635 0.01103 0.00468 -3.05302 D23 0.09737 0.00001 -0.00690 0.01807 0.01118 0.10855 D24 -0.99228 0.00000 -0.00652 0.01110 0.00458 -0.98770 D25 2.16280 0.00008 -0.00707 0.01814 0.01107 2.17387 D26 -0.01171 -0.00017 0.00082 -0.00749 -0.00667 -0.01837 D27 3.13000 -0.00004 0.00119 -0.00602 -0.00484 3.12517 D28 -3.13929 -0.00009 0.00024 -0.00017 0.00007 -3.13922 D29 0.00242 0.00004 0.00061 0.00129 0.00190 0.00432 Item Value Threshold Converged? Maximum Force 0.000666 0.000450 NO RMS Force 0.000198 0.000300 YES Maximum Displacement 0.086017 0.001800 NO RMS Displacement 0.020737 0.001200 NO Predicted change in Energy=-3.140926D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.026826 -0.292567 -0.446292 2 1 0 -3.557540 -1.176899 -0.836772 3 1 0 -5.099057 -0.264545 -0.486557 4 6 0 -3.325009 0.699514 0.058750 5 1 0 -3.831169 1.566910 0.447488 6 6 0 -1.819556 0.719710 0.168858 7 1 0 -1.396205 -0.147320 -0.324419 8 1 0 -1.430527 1.604045 -0.328729 9 6 0 -1.356895 0.734356 1.651162 10 1 0 -1.699923 -0.171336 2.137177 11 1 0 -1.823846 1.576038 2.155698 12 6 0 0.144288 0.848291 1.758189 13 1 0 0.569350 1.761491 1.377129 14 6 0 0.933567 -0.081378 2.252599 15 1 0 0.545803 -1.005807 2.639658 16 1 0 1.998927 0.042818 2.292914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074592 0.000000 3 H 1.073353 1.825190 0.000000 4 C 1.315994 2.092118 2.091415 0.000000 5 H 2.072385 3.041823 2.415411 1.076889 0.000000 6 C 2.505026 2.762065 3.486180 1.509609 2.200447 7 H 2.637445 2.448246 3.708253 2.141082 3.076275 8 H 3.217410 3.537788 4.120030 2.134802 2.523286 9 C 3.547170 3.832173 4.423960 2.531889 2.874718 10 H 3.479006 3.647776 4.294972 2.778334 3.227809 11 H 3.887822 4.420321 4.593067 2.723779 2.635793 12 C 4.853811 4.953660 5.811192 3.866037 4.247187 13 H 5.354331 5.528718 6.301507 4.246405 4.501851 14 C 5.651027 5.560073 6.627901 4.853682 5.355182 15 H 5.562439 5.380731 6.495163 4.955037 5.530132 16 H 6.627627 6.492840 7.628979 5.810941 6.302259 6 7 8 9 10 6 C 0.000000 7 H 1.083646 0.000000 8 H 1.086731 1.751706 0.000000 9 C 1.552899 2.163750 2.163735 0.000000 10 H 2.163922 2.480378 3.050450 1.083586 0.000000 11 H 2.163527 3.050216 2.515524 1.086751 1.751861 12 C 2.529662 2.775178 2.721476 1.509300 2.141118 13 H 2.872647 3.225249 2.633297 2.200119 3.076215 14 C 3.544489 3.474651 3.884951 2.504668 2.637553 15 H 3.831082 3.646114 4.419110 2.761441 2.447880 16 H 4.421608 4.291097 4.590382 3.485917 3.708317 11 12 13 14 15 11 H 0.000000 12 C 2.135691 0.000000 13 H 2.523480 1.076949 0.000000 14 C 3.218655 1.315936 2.072503 0.000000 15 H 3.537708 2.091862 3.041788 1.074591 0.000000 16 H 4.121066 2.091508 2.415821 1.073333 1.825217 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.825919 -0.612489 -0.003775 2 1 0 2.634310 -1.519983 0.538895 3 1 0 3.784655 -0.535344 -0.480180 4 6 0 1.931420 0.349402 -0.084249 5 1 0 2.156840 1.241665 -0.643482 6 6 0 0.557444 0.300905 0.539256 7 1 0 0.454693 -0.587844 1.150693 8 1 0 0.421354 1.163179 1.186518 9 6 0 -0.558595 0.303680 -0.540533 10 1 0 -0.456517 -0.582122 -1.156240 11 1 0 -0.422044 1.169189 -1.183398 12 6 0 -1.930857 0.348998 0.086227 13 1 0 -2.155422 1.239189 0.649210 14 6 0 -2.825103 -0.612880 0.003734 15 1 0 -2.635707 -1.515968 -0.546998 16 1 0 -3.783529 -0.537654 0.481022 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4905355 1.4189248 1.3752690 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.2397909704 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.692594688 A.U. after 10 cycles Convg = 0.6857D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000035072 -0.000326288 0.000503274 2 1 -0.000041409 0.000117676 -0.000294158 3 1 -0.000014116 0.000013577 -0.000212683 4 6 0.000455091 -0.000118562 0.000554290 5 1 0.000040080 0.000205707 -0.000128354 6 6 -0.000240297 -0.000090500 -0.000233870 7 1 0.000123318 0.000007403 0.000078641 8 1 0.000097956 0.000160461 0.000114994 9 6 -0.000033552 -0.000008792 -0.000099265 10 1 -0.000127675 -0.000032660 -0.000062425 11 1 0.000022559 0.000145535 -0.000050930 12 6 -0.000333506 0.000027614 -0.000353993 13 1 -0.000047370 0.000099351 0.000036042 14 6 0.000021939 -0.000150331 0.000030782 15 1 0.000080754 -0.000010885 0.000054504 16 1 0.000031301 -0.000039307 0.000063151 ------------------------------------------------------------------- Cartesian Forces: Max 0.000554290 RMS 0.000184594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000545559 RMS 0.000149669 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 -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 DE= -2.26D-05 DEPred=-3.14D-05 R= 7.20D-01 SS= 1.41D+00 RLast= 8.95D-02 DXNew= 3.7338D+00 2.6860D-01 Trust test= 7.20D-01 RLast= 8.95D-02 DXMaxT set to 2.22D+00 ITU= 1 1 1 1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00128 0.00210 0.00387 0.01286 0.01730 Eigenvalues --- 0.02682 0.02707 0.02862 0.04064 0.04157 Eigenvalues --- 0.04416 0.05307 0.05405 0.09099 0.09390 Eigenvalues --- 0.12699 0.12750 0.14198 0.15987 0.15999 Eigenvalues --- 0.16016 0.16077 0.16430 0.21135 0.21235 Eigenvalues --- 0.22250 0.24743 0.28317 0.29060 0.36363 Eigenvalues --- 0.36747 0.37088 0.37228 0.37230 0.37230 Eigenvalues --- 0.37234 0.37245 0.37299 0.37329 0.38034 Eigenvalues --- 0.54025 0.60529 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 RFO step: Lambda=-3.34827073D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.77950 0.21599 0.00451 Iteration 1 RMS(Cart)= 0.00677863 RMS(Int)= 0.00001994 Iteration 2 RMS(Cart)= 0.00002936 RMS(Int)= 0.00000282 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000282 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03069 -0.00001 -0.00004 0.00005 0.00001 2.03069 R2 2.02834 0.00002 -0.00006 0.00014 0.00009 2.02843 R3 2.48687 0.00020 0.00002 0.00023 0.00025 2.48712 R4 2.03503 0.00010 0.00010 0.00002 0.00012 2.03515 R5 2.85275 -0.00043 -0.00008 -0.00050 -0.00058 2.85217 R6 2.04779 0.00001 -0.00003 0.00001 -0.00002 2.04778 R7 2.05362 0.00011 0.00014 0.00007 0.00021 2.05383 R8 2.93455 -0.00048 -0.00017 -0.00054 -0.00072 2.93384 R9 2.04768 0.00004 -0.00002 0.00014 0.00012 2.04780 R10 2.05366 0.00008 0.00014 -0.00001 0.00013 2.05379 R11 2.85216 -0.00026 0.00016 -0.00097 -0.00081 2.85135 R12 2.03514 0.00005 0.00001 0.00009 0.00010 2.03524 R13 2.48676 0.00028 0.00006 0.00023 0.00029 2.48705 R14 2.03068 0.00000 -0.00005 0.00006 0.00001 2.03070 R15 2.02831 0.00003 -0.00003 0.00012 0.00009 2.02840 A1 2.03097 -0.00009 0.00042 -0.00109 -0.00067 2.03031 A2 2.12580 0.00003 -0.00024 0.00042 0.00018 2.12598 A3 2.12640 0.00007 -0.00020 0.00069 0.00050 2.12690 A4 2.08873 0.00009 0.00015 -0.00005 0.00011 2.08884 A5 2.17719 0.00000 0.00030 -0.00033 -0.00001 2.17718 A6 2.01709 -0.00009 -0.00041 0.00035 -0.00005 2.01704 A7 1.92377 0.00023 0.00008 0.00069 0.00078 1.92455 A8 1.91186 0.00027 0.00025 0.00067 0.00092 1.91277 A9 1.94643 -0.00055 -0.00061 -0.00045 -0.00106 1.94537 A10 1.87844 -0.00003 0.00019 0.00029 0.00048 1.87892 A11 1.90250 0.00009 0.00024 -0.00063 -0.00040 1.90211 A12 1.89941 0.00000 -0.00012 -0.00056 -0.00068 1.89873 A13 1.90280 -0.00004 -0.00011 0.00014 0.00003 1.90282 A14 1.89911 0.00000 -0.00030 0.00002 -0.00029 1.89882 A15 1.94414 -0.00015 0.00064 -0.00099 -0.00035 1.94379 A16 1.87873 0.00002 0.00026 0.00018 0.00045 1.87918 A17 1.92427 0.00012 -0.00020 0.00067 0.00048 1.92474 A18 1.91344 0.00004 -0.00031 0.00001 -0.00030 1.91314 A19 2.01694 -0.00008 -0.00013 -0.00025 -0.00037 2.01656 A20 2.17715 0.00002 0.00003 0.00020 0.00023 2.17738 A21 2.08893 0.00006 0.00012 0.00007 0.00019 2.08912 A22 2.12545 0.00008 -0.00023 0.00074 0.00051 2.12596 A23 2.12668 0.00003 -0.00011 0.00027 0.00016 2.12684 A24 2.03105 -0.00010 0.00034 -0.00101 -0.00067 2.03038 D1 -3.13364 -0.00033 -0.00476 -0.00175 -0.00651 -3.14014 D2 -0.01348 -0.00021 -0.00013 -0.00335 -0.00348 -0.01696 D3 0.00298 0.00011 -0.00017 0.00158 0.00141 0.00439 D4 3.12313 0.00023 0.00446 -0.00002 0.00444 3.12757 D5 0.10831 -0.00018 -0.00948 0.00170 -0.00779 0.10053 D6 2.17202 0.00009 -0.00905 0.00288 -0.00617 2.16584 D7 -2.00740 -0.00008 -0.00943 0.00233 -0.00710 -2.01450 D8 -3.05393 -0.00007 -0.00502 0.00015 -0.00487 -3.05879 D9 -0.99022 0.00020 -0.00459 0.00133 -0.00325 -0.99348 D10 1.11354 0.00003 -0.00497 0.00079 -0.00418 1.10936 D11 1.08101 -0.00005 0.00071 -0.01014 -0.00943 1.07158 D12 -0.96342 -0.00006 0.00063 -0.01045 -0.00981 -0.97324 D13 -3.07479 -0.00002 0.00081 -0.00985 -0.00903 -3.08383 D14 -1.04704 -0.00004 0.00085 -0.01029 -0.00944 -1.05648 D15 -3.09147 -0.00005 0.00077 -0.01059 -0.00982 -3.10130 D16 1.08034 -0.00001 0.00095 -0.00999 -0.00905 1.07129 D17 -3.09113 -0.00006 0.00056 -0.00997 -0.00941 -3.10054 D18 1.14762 -0.00006 0.00048 -0.01027 -0.00979 1.13783 D19 -0.96375 -0.00003 0.00066 -0.00967 -0.00901 -0.97276 D20 1.11527 0.00003 -0.00148 0.00392 0.00244 1.11771 D21 -2.00635 -0.00003 -0.00293 0.00261 -0.00032 -2.00667 D22 -3.05302 -0.00004 -0.00132 0.00389 0.00257 -3.05046 D23 0.10855 -0.00010 -0.00278 0.00258 -0.00020 0.10835 D24 -0.98770 0.00009 -0.00130 0.00452 0.00322 -0.98448 D25 2.17387 0.00003 -0.00276 0.00322 0.00046 2.17433 D26 -0.01837 0.00000 0.00151 -0.00184 -0.00033 -0.01870 D27 3.12517 0.00006 0.00112 0.00114 0.00226 3.12743 D28 -3.13922 -0.00006 0.00000 -0.00319 -0.00319 3.14077 D29 0.00432 0.00000 -0.00039 -0.00021 -0.00061 0.00372 Item Value Threshold Converged? Maximum Force 0.000546 0.000450 NO RMS Force 0.000150 0.000300 YES Maximum Displacement 0.018943 0.001800 NO RMS Displacement 0.006772 0.001200 NO Predicted change in Energy=-5.775238D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.024657 -0.295936 -0.446480 2 1 0 -3.552449 -1.174299 -0.846796 3 1 0 -5.096976 -0.271175 -0.487770 4 6 0 -3.325930 0.696063 0.063326 5 1 0 -3.834787 1.559964 0.456477 6 6 0 -1.820615 0.722256 0.169781 7 1 0 -1.394299 -0.143462 -0.323225 8 1 0 -1.435373 1.608144 -0.328231 9 6 0 -1.356144 0.739535 1.651093 10 1 0 -1.703132 -0.162824 2.140624 11 1 0 -1.818077 1.585608 2.153041 12 6 0 0.145296 0.846780 1.755338 13 1 0 0.573434 1.757919 1.372640 14 6 0 0.931327 -0.084734 2.251854 15 1 0 0.540566 -1.006063 2.643287 16 1 0 1.997196 0.035545 2.291896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074596 0.000000 3 H 1.073399 1.824855 0.000000 4 C 1.316125 2.092340 2.091856 0.000000 5 H 2.072618 3.042110 2.416153 1.076953 0.000000 6 C 2.504854 2.762173 3.486233 1.509302 2.200191 7 H 2.637655 2.448339 3.708531 2.141360 3.076618 8 H 3.216193 3.534531 4.118814 2.135278 2.524931 9 C 3.548658 3.837442 4.426069 2.530405 2.871216 10 H 3.478549 3.656191 4.293992 2.772422 3.216878 11 H 3.894447 4.429916 4.601381 2.726136 2.635547 12 C 4.852042 4.952694 5.810574 3.864587 4.246968 13 H 5.354434 5.526907 6.303324 4.248162 4.506768 14 C 5.646892 5.558150 6.624253 4.850107 5.352033 15 H 5.558075 5.381612 6.490412 4.950072 5.523617 16 H 6.623541 6.489504 7.625476 5.808483 6.301162 6 7 8 9 10 6 C 0.000000 7 H 1.083636 0.000000 8 H 1.086841 1.752094 0.000000 9 C 1.552519 2.163116 2.162980 0.000000 10 H 2.163652 2.483204 3.050126 1.083648 0.000000 11 H 2.163031 3.049781 2.510713 1.086819 1.752251 12 C 2.528696 2.769721 2.723866 1.508871 2.141129 13 H 2.872445 3.219189 2.636418 2.199526 3.076005 14 C 3.543931 3.470305 3.888951 2.504567 2.637963 15 H 3.831513 3.645267 4.423610 2.762076 2.449061 16 H 4.421609 4.286390 4.595721 3.485845 3.708728 11 12 13 14 15 11 H 0.000000 12 C 2.135151 0.000000 13 H 2.521516 1.077002 0.000000 14 C 3.218545 1.316089 2.072794 0.000000 15 H 3.538403 2.092300 3.042239 1.074598 0.000000 16 H 4.120471 2.091776 2.416340 1.073381 1.824882 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.824443 -0.614744 -0.004386 2 1 0 2.634890 -1.518743 0.544805 3 1 0 3.783944 -0.538684 -0.479526 4 6 0 1.930131 0.347333 -0.086828 5 1 0 2.155807 1.238586 -0.647691 6 6 0 0.557685 0.301912 0.539527 7 1 0 0.452274 -0.588150 1.148579 8 1 0 0.424696 1.163264 1.188843 9 6 0 -0.559348 0.311264 -0.538651 10 1 0 -0.455237 -0.568467 -1.162771 11 1 0 -0.426232 1.183512 -1.173188 12 6 0 -1.930392 0.346963 0.090362 13 1 0 -2.157149 1.232595 0.659722 14 6 0 -2.822447 -0.616483 0.000354 15 1 0 -2.632274 -1.514010 -0.559146 16 1 0 -3.781157 -0.547380 0.478104 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4488780 1.4203604 1.3762669 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.2641017167 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.692601173 A.U. after 9 cycles Convg = 0.5948D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012477 -0.000011695 -0.000000920 2 1 -0.000003481 0.000012362 -0.000011870 3 1 0.000009335 -0.000003148 0.000014452 4 6 0.000216042 -0.000116853 0.000156433 5 1 0.000035662 0.000093601 -0.000007107 6 6 -0.000152918 -0.000079589 -0.000095735 7 1 0.000030908 0.000009522 0.000005188 8 1 0.000006128 0.000075670 0.000051970 9 6 -0.000078622 -0.000058981 -0.000002183 10 1 -0.000065762 0.000000823 -0.000063630 11 1 -0.000009360 0.000058224 -0.000019490 12 6 -0.000029042 0.000038326 0.000001662 13 1 0.000009602 -0.000006429 -0.000060394 14 6 0.000004386 0.000033528 0.000121164 15 1 0.000009048 -0.000022266 -0.000058255 16 1 0.000005597 -0.000023096 -0.000031285 ------------------------------------------------------------------- Cartesian Forces: Max 0.000216042 RMS 0.000063499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000279526 RMS 0.000061075 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 -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 DE= -6.48D-06 DEPred=-5.78D-06 R= 1.12D+00 SS= 1.41D+00 RLast= 3.35D-02 DXNew= 3.7338D+00 1.0056D-01 Trust test= 1.12D+00 RLast= 3.35D-02 DXMaxT set to 2.22D+00 ITU= 1 1 1 1 1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00138 0.00213 0.00309 0.01329 0.01730 Eigenvalues --- 0.02696 0.02785 0.02991 0.04018 0.04159 Eigenvalues --- 0.04596 0.05313 0.05448 0.08954 0.09149 Eigenvalues --- 0.12696 0.12722 0.14471 0.15979 0.15999 Eigenvalues --- 0.16016 0.16110 0.16437 0.21042 0.21464 Eigenvalues --- 0.22273 0.24338 0.28224 0.29463 0.32949 Eigenvalues --- 0.36689 0.37097 0.37221 0.37230 0.37231 Eigenvalues --- 0.37233 0.37240 0.37271 0.37337 0.37427 Eigenvalues --- 0.54005 0.59508 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 RFO step: Lambda=-6.04646691D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.15653 -0.14848 -0.01855 0.01051 Iteration 1 RMS(Cart)= 0.00452331 RMS(Int)= 0.00000635 Iteration 2 RMS(Cart)= 0.00001211 RMS(Int)= 0.00000055 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000055 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03069 -0.00001 -0.00001 -0.00004 -0.00005 2.03064 R2 2.02843 -0.00001 0.00002 -0.00001 0.00000 2.02843 R3 2.48712 -0.00001 0.00002 -0.00016 -0.00014 2.48698 R4 2.03515 0.00006 0.00003 0.00010 0.00013 2.03528 R5 2.85217 -0.00028 -0.00014 -0.00086 -0.00100 2.85117 R6 2.04778 0.00000 -0.00001 0.00001 0.00000 2.04778 R7 2.05383 0.00004 0.00005 0.00009 0.00015 2.05398 R8 2.93384 -0.00015 -0.00012 -0.00026 -0.00038 2.93346 R9 2.04780 -0.00001 0.00002 -0.00003 0.00000 2.04779 R10 2.05379 0.00004 0.00003 0.00007 0.00010 2.05389 R11 2.85135 0.00000 -0.00013 0.00016 0.00003 2.85138 R12 2.03524 0.00002 0.00001 0.00001 0.00003 2.03527 R13 2.48705 0.00003 0.00003 -0.00010 -0.00007 2.48697 R14 2.03070 -0.00001 0.00000 -0.00002 -0.00003 2.03067 R15 2.02840 0.00000 0.00002 0.00002 0.00004 2.02843 A1 2.03031 0.00000 -0.00008 0.00003 -0.00005 2.03026 A2 2.12598 0.00000 0.00000 -0.00002 -0.00002 2.12595 A3 2.12690 -0.00001 0.00008 -0.00001 0.00007 2.12696 A4 2.08884 0.00006 0.00003 0.00029 0.00031 2.08915 A5 2.17718 0.00002 0.00001 -0.00001 -0.00001 2.17717 A6 2.01704 -0.00008 -0.00003 -0.00026 -0.00029 2.01675 A7 1.92455 0.00010 0.00011 0.00039 0.00050 1.92505 A8 1.91277 0.00010 0.00013 0.00031 0.00043 1.91321 A9 1.94537 -0.00026 -0.00020 -0.00114 -0.00134 1.94403 A10 1.87892 -0.00001 0.00013 0.00060 0.00074 1.87965 A11 1.90211 0.00007 -0.00004 0.00031 0.00028 1.90238 A12 1.89873 0.00003 -0.00013 -0.00043 -0.00055 1.89818 A13 1.90282 -0.00005 0.00002 -0.00047 -0.00045 1.90237 A14 1.89882 -0.00001 -0.00005 -0.00030 -0.00035 1.89847 A15 1.94379 -0.00004 0.00001 -0.00009 -0.00007 1.94372 A16 1.87918 0.00001 0.00011 0.00039 0.00050 1.87967 A17 1.92474 0.00007 0.00006 0.00045 0.00051 1.92525 A18 1.91314 0.00002 -0.00014 0.00002 -0.00012 1.91302 A19 2.01656 0.00000 -0.00005 0.00012 0.00007 2.01663 A20 2.17738 0.00000 0.00004 -0.00005 -0.00002 2.17736 A21 2.08912 0.00000 0.00003 -0.00010 -0.00008 2.08904 A22 2.12596 0.00000 0.00007 -0.00006 0.00001 2.12597 A23 2.12684 0.00001 0.00001 0.00007 0.00008 2.12691 A24 2.03038 -0.00001 -0.00009 0.00001 -0.00008 2.03030 D1 -3.14014 -0.00002 -0.00054 -0.00125 -0.00179 3.14125 D2 -0.01696 -0.00001 -0.00058 -0.00034 -0.00091 -0.01787 D3 0.00439 -0.00002 0.00029 -0.00118 -0.00089 0.00350 D4 3.12757 -0.00001 0.00024 -0.00026 -0.00001 3.12756 D5 0.10053 -0.00004 -0.00138 0.00718 0.00580 0.10633 D6 2.16584 0.00006 -0.00107 0.00834 0.00727 2.17312 D7 -2.01450 -0.00001 -0.00128 0.00728 0.00600 -2.00850 D8 -3.05879 -0.00002 -0.00142 0.00807 0.00665 -3.05215 D9 -0.99348 0.00007 -0.00111 0.00923 0.00812 -0.98536 D10 1.10936 0.00000 -0.00132 0.00817 0.00685 1.11621 D11 1.07158 -0.00002 -0.00180 -0.00238 -0.00418 1.06741 D12 -0.97324 0.00000 -0.00191 -0.00241 -0.00432 -0.97756 D13 -3.08383 0.00001 -0.00171 -0.00219 -0.00389 -3.08772 D14 -1.05648 -0.00001 -0.00178 -0.00234 -0.00412 -1.06060 D15 -3.10130 0.00000 -0.00189 -0.00237 -0.00426 -3.10556 D16 1.07129 0.00001 -0.00169 -0.00215 -0.00384 1.06746 D17 -3.10054 -0.00005 -0.00185 -0.00300 -0.00485 -3.10539 D18 1.13783 -0.00003 -0.00196 -0.00303 -0.00499 1.13284 D19 -0.97276 -0.00002 -0.00176 -0.00281 -0.00456 -0.97733 D20 1.11771 -0.00001 -0.00030 -0.00643 -0.00673 1.11098 D21 -2.00667 0.00001 -0.00074 -0.00417 -0.00491 -2.01158 D22 -3.05046 -0.00006 -0.00023 -0.00678 -0.00701 -3.05746 D23 0.10835 -0.00003 -0.00067 -0.00452 -0.00519 0.10316 D24 -0.98448 0.00001 -0.00015 -0.00602 -0.00617 -0.99064 D25 2.17433 0.00004 -0.00059 -0.00376 -0.00434 2.16998 D26 -0.01870 0.00004 -0.00002 0.00092 0.00090 -0.01781 D27 3.12743 -0.00005 0.00044 -0.00261 -0.00217 3.12525 D28 3.14077 0.00007 -0.00047 0.00326 0.00279 -3.13963 D29 0.00372 -0.00002 -0.00001 -0.00027 -0.00028 0.00343 Item Value Threshold Converged? Maximum Force 0.000280 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.014149 0.001800 NO RMS Displacement 0.004525 0.001200 NO Predicted change in Energy=-1.384344D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.022386 -0.298168 -0.443187 2 1 0 -3.548564 -1.176092 -0.842485 3 1 0 -5.094800 -0.275975 -0.483507 4 6 0 -3.325418 0.696616 0.063401 5 1 0 -3.835524 1.560917 0.454237 6 6 0 -1.820588 0.726413 0.168270 7 1 0 -1.392042 -0.136398 -0.327889 8 1 0 -1.437857 1.615631 -0.325897 9 6 0 -1.356583 0.739751 1.649559 10 1 0 -1.705129 -0.163381 2.136546 11 1 0 -1.817612 1.585535 2.152933 12 6 0 0.144963 0.845157 1.754368 13 1 0 0.574826 1.753945 1.367993 14 6 0 0.929368 -0.086166 2.253701 15 1 0 0.537156 -1.006267 2.646530 16 1 0 1.995569 0.031804 2.292279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074568 0.000000 3 H 1.073401 1.824807 0.000000 4 C 1.316052 2.092238 2.091830 0.000000 5 H 2.072796 3.042212 2.416467 1.077022 0.000000 6 C 2.504309 2.761712 3.485693 1.508774 2.199577 7 H 2.637835 2.448747 3.708654 2.141252 3.076231 8 H 3.218101 3.537748 4.120223 2.135187 2.521984 9 C 3.544484 3.832169 4.422209 2.528650 2.871978 10 H 3.470284 3.646706 4.285700 2.768188 3.215890 11 H 3.892198 4.426659 4.599564 2.725766 2.637829 12 C 4.848014 4.946841 5.806904 3.863286 4.248167 13 H 5.350318 5.520297 6.300260 4.246387 4.508147 14 C 5.642519 5.552133 6.619587 4.849058 5.353050 15 H 5.553123 5.375423 6.484549 4.948923 5.524211 16 H 6.618719 6.482528 7.620567 5.807131 6.302240 6 7 8 9 10 6 C 0.000000 7 H 1.083636 0.000000 8 H 1.086919 1.752629 0.000000 9 C 1.552319 2.163144 2.162452 0.000000 10 H 2.163140 2.484389 3.049581 1.083646 0.000000 11 H 2.162634 3.049695 2.507931 1.086869 1.752607 12 C 2.528477 2.767965 2.725152 1.508885 2.141506 13 H 2.869349 3.212161 2.634253 2.199593 3.076525 14 C 3.545640 3.472186 3.892839 2.504535 2.638231 15 H 3.834437 3.650431 4.428357 2.762023 2.449159 16 H 4.422324 4.285963 4.599106 3.485857 3.709113 11 12 13 14 15 11 H 0.000000 12 C 2.135114 0.000000 13 H 2.523540 1.077016 0.000000 14 C 3.217241 1.316050 2.072725 0.000000 15 H 3.536383 2.092257 3.042177 1.074584 0.000000 16 H 4.119933 2.091802 2.416316 1.073401 1.824844 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.820849 -0.617860 -0.001336 2 1 0 2.629104 -1.517174 0.554689 3 1 0 3.780095 -0.548299 -0.477987 4 6 0 1.929796 0.346663 -0.089157 5 1 0 2.157930 1.233949 -0.655422 6 6 0 0.558374 0.310086 0.538746 7 1 0 0.452138 -0.572430 1.158542 8 1 0 0.425862 1.179905 1.176906 9 6 0 -0.558068 0.307535 -0.539792 10 1 0 -0.451588 -0.577722 -1.155641 11 1 0 -0.426151 1.174504 -1.181857 12 6 0 -1.929407 0.346638 0.088408 13 1 0 -2.155584 1.234261 0.654919 14 6 0 -2.821669 -0.616942 0.002564 15 1 0 -2.631187 -1.517514 -0.551888 16 1 0 -3.779873 -0.546208 0.481137 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4162367 1.4220750 1.3775648 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.3017162500 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.692602049 A.U. after 9 cycles Convg = 0.5705D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000085639 -0.000026878 -0.000078872 2 1 0.000009049 -0.000026293 0.000021034 3 1 0.000009600 -0.000009113 0.000031445 4 6 0.000012730 0.000080222 -0.000050264 5 1 0.000007008 -0.000012719 0.000049245 6 6 0.000030772 0.000013477 -0.000018780 7 1 0.000024703 0.000025760 0.000001973 8 1 -0.000015031 -0.000038811 -0.000020496 9 6 0.000049495 0.000015247 0.000076136 10 1 -0.000001991 0.000035500 0.000013519 11 1 -0.000035303 -0.000005643 0.000005389 12 6 -0.000045416 -0.000028542 -0.000097941 13 1 -0.000019070 0.000043589 0.000038595 14 6 0.000079172 -0.000101867 -0.000058897 15 1 -0.000004417 0.000013377 0.000038424 16 1 -0.000015663 0.000022694 0.000049491 ------------------------------------------------------------------- Cartesian Forces: Max 0.000101867 RMS 0.000042275 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000092793 RMS 0.000028396 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 -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 DE= -8.77D-07 DEPred=-1.38D-06 R= 6.33D-01 SS= 1.41D+00 RLast= 2.60D-02 DXNew= 3.7338D+00 7.8005D-02 Trust test= 6.33D-01 RLast= 2.60D-02 DXMaxT set to 2.22D+00 ITU= 1 1 1 1 1 1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00152 0.00211 0.00280 0.01427 0.01762 Eigenvalues --- 0.02718 0.02815 0.03362 0.04041 0.04160 Eigenvalues --- 0.04600 0.05374 0.05441 0.08745 0.09143 Eigenvalues --- 0.12709 0.12826 0.14516 0.15963 0.15999 Eigenvalues --- 0.16025 0.16127 0.16412 0.20711 0.21491 Eigenvalues --- 0.22271 0.23733 0.28230 0.29503 0.33437 Eigenvalues --- 0.36697 0.37100 0.37215 0.37230 0.37232 Eigenvalues --- 0.37235 0.37239 0.37292 0.37364 0.37440 Eigenvalues --- 0.53992 0.58385 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-1.50084891D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.68861 0.45289 -0.10090 -0.04851 0.00791 Iteration 1 RMS(Cart)= 0.00117925 RMS(Int)= 0.00000108 Iteration 2 RMS(Cart)= 0.00000108 RMS(Int)= 0.00000063 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000063 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03064 0.00002 0.00001 0.00003 0.00004 2.03068 R2 2.02843 -0.00001 0.00002 -0.00005 -0.00002 2.02841 R3 2.48698 0.00009 0.00006 0.00006 0.00012 2.48710 R4 2.03528 0.00000 -0.00003 0.00005 0.00002 2.03529 R5 2.85117 0.00005 0.00020 -0.00010 0.00010 2.85127 R6 2.04778 -0.00001 0.00000 -0.00003 -0.00003 2.04775 R7 2.05398 -0.00003 -0.00002 -0.00003 -0.00005 2.05393 R8 2.93346 0.00006 0.00004 0.00012 0.00016 2.93362 R9 2.04779 -0.00002 0.00003 -0.00008 -0.00005 2.04774 R10 2.05389 0.00001 -0.00002 0.00006 0.00004 2.05392 R11 2.85138 -0.00001 -0.00015 0.00011 -0.00004 2.85133 R12 2.03527 0.00002 0.00000 0.00003 0.00004 2.03530 R13 2.48697 0.00009 0.00004 0.00009 0.00013 2.48710 R14 2.03067 0.00000 0.00001 0.00000 0.00001 2.03068 R15 2.02843 -0.00001 0.00001 -0.00003 -0.00002 2.02842 A1 2.03026 0.00001 -0.00012 0.00012 0.00000 2.03026 A2 2.12595 0.00000 0.00005 -0.00003 0.00002 2.12597 A3 2.12696 -0.00001 0.00008 -0.00009 -0.00001 2.12695 A4 2.08915 -0.00001 -0.00010 0.00007 -0.00003 2.08912 A5 2.17717 0.00005 -0.00004 0.00020 0.00016 2.17733 A6 2.01675 -0.00004 0.00013 -0.00027 -0.00014 2.01660 A7 1.92505 0.00003 -0.00007 0.00033 0.00026 1.92531 A8 1.91321 -0.00001 -0.00006 0.00002 -0.00003 1.91317 A9 1.94403 -0.00004 0.00033 -0.00049 -0.00016 1.94386 A10 1.87965 -0.00002 -0.00014 -0.00006 -0.00020 1.87945 A11 1.90238 0.00000 -0.00016 0.00015 -0.00001 1.90238 A12 1.89818 0.00004 0.00008 0.00006 0.00014 1.89832 A13 1.90237 0.00001 0.00017 -0.00017 0.00000 1.90237 A14 1.89847 -0.00001 0.00011 -0.00017 -0.00007 1.89841 A15 1.94372 0.00000 -0.00007 0.00007 0.00000 1.94372 A16 1.87967 -0.00002 -0.00010 -0.00012 -0.00022 1.87945 A17 1.92525 -0.00001 -0.00008 0.00014 0.00007 1.92532 A18 1.91302 0.00002 -0.00003 0.00024 0.00021 1.91323 A19 2.01663 -0.00003 -0.00005 -0.00010 -0.00015 2.01648 A20 2.17736 0.00002 0.00003 0.00009 0.00012 2.17748 A21 2.08904 0.00001 0.00003 0.00003 0.00006 2.08909 A22 2.12597 0.00000 0.00010 -0.00009 0.00001 2.12598 A23 2.12691 0.00000 0.00001 0.00001 0.00002 2.12693 A24 2.03030 0.00000 -0.00011 0.00008 -0.00003 2.03027 D1 3.14125 0.00004 0.00077 0.00021 0.00098 -3.14096 D2 -0.01787 0.00001 -0.00022 0.00038 0.00016 -0.01771 D3 0.00350 -0.00001 0.00056 -0.00073 -0.00017 0.00333 D4 3.12756 -0.00004 -0.00042 -0.00056 -0.00099 3.12657 D5 0.10633 0.00001 -0.00158 0.00041 -0.00117 0.10516 D6 2.17312 0.00000 -0.00183 0.00055 -0.00128 2.17184 D7 -2.00850 0.00002 -0.00155 0.00032 -0.00123 -2.00973 D8 -3.05215 -0.00002 -0.00253 0.00057 -0.00195 -3.05410 D9 -0.98536 -0.00003 -0.00277 0.00071 -0.00206 -0.98742 D10 1.11621 -0.00001 -0.00250 0.00048 -0.00202 1.11420 D11 1.06741 0.00000 -0.00041 -0.00013 -0.00054 1.06687 D12 -0.97756 0.00002 -0.00045 0.00021 -0.00024 -0.97779 D13 -3.08772 0.00000 -0.00043 -0.00002 -0.00045 -3.08818 D14 -1.06060 -0.00001 -0.00043 -0.00033 -0.00076 -1.06136 D15 -3.10556 0.00001 -0.00047 0.00001 -0.00046 -3.10602 D16 1.06746 -0.00001 -0.00045 -0.00022 -0.00067 1.06679 D17 -3.10539 -0.00001 -0.00022 -0.00037 -0.00059 -3.10598 D18 1.13284 0.00001 -0.00026 -0.00003 -0.00029 1.13255 D19 -0.97733 -0.00001 -0.00024 -0.00027 -0.00051 -0.97783 D20 1.11098 0.00002 0.00211 0.00146 0.00357 1.11455 D21 -2.01158 -0.00001 0.00137 0.00068 0.00205 -2.00953 D22 -3.05746 0.00003 0.00223 0.00139 0.00362 -3.05384 D23 0.10316 0.00000 0.00149 0.00060 0.00210 0.10526 D24 -0.99064 0.00002 0.00204 0.00148 0.00352 -0.98713 D25 2.16998 -0.00001 0.00130 0.00069 0.00200 2.17198 D26 -0.01781 -0.00002 -0.00053 0.00073 0.00019 -0.01761 D27 3.12525 0.00007 0.00089 0.00080 0.00170 3.12695 D28 -3.13963 -0.00005 -0.00130 -0.00009 -0.00139 -3.14101 D29 0.00343 0.00003 0.00013 -0.00001 0.00012 0.00355 Item Value Threshold Converged? Maximum Force 0.000093 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.004451 0.001800 NO RMS Displacement 0.001179 0.001200 YES Predicted change in Energy=-3.620080D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.022462 -0.298271 -0.443580 2 1 0 -3.548807 -1.176172 -0.843188 3 1 0 -5.094904 -0.276314 -0.482933 4 6 0 -3.325279 0.696272 0.063358 5 1 0 -3.835295 1.560133 0.455306 6 6 0 -1.820391 0.726071 0.168147 7 1 0 -1.391657 -0.137037 -0.327299 8 1 0 -1.437671 1.614825 -0.326802 9 6 0 -1.356542 0.740591 1.649562 10 1 0 -1.705654 -0.161843 2.137377 11 1 0 -1.817437 1.586987 2.152077 12 6 0 0.145018 0.845363 1.754456 13 1 0 0.574910 1.755121 1.370348 14 6 0 0.929277 -0.086732 2.252757 15 1 0 0.536897 -1.007244 2.644465 16 1 0 1.995377 0.031573 2.292800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074591 0.000000 3 H 1.073388 1.824813 0.000000 4 C 1.316117 2.092328 2.091872 0.000000 5 H 2.072846 3.042289 2.416494 1.077031 0.000000 6 C 2.504516 2.762019 3.485845 1.508826 2.199536 7 H 2.638305 2.449335 3.709132 2.141474 3.076398 8 H 3.217875 3.537402 4.120211 2.135189 2.522556 9 C 3.545083 3.833251 4.422328 2.528623 2.870908 10 H 3.470958 3.648266 4.285574 2.767870 3.214021 11 H 3.892784 4.427674 4.599669 2.725749 2.636570 12 C 4.848418 4.947596 5.806966 3.863289 4.247538 13 H 5.351877 5.522433 6.301442 4.247453 4.508351 14 C 5.642225 5.552026 6.618965 4.848485 5.352022 15 H 5.552155 5.374499 6.483214 4.947776 5.522672 16 H 6.618985 6.483136 7.620471 5.807032 6.301556 6 7 8 9 10 6 C 0.000000 7 H 1.083622 0.000000 8 H 1.086892 1.752467 0.000000 9 C 1.552404 2.163203 2.162610 0.000000 10 H 2.163197 2.484721 3.049679 1.083619 0.000000 11 H 2.162674 3.049730 2.507955 1.086890 1.752460 12 C 2.528525 2.767704 2.725548 1.508861 2.141513 13 H 2.870836 3.213978 2.636377 2.199485 3.076370 14 C 3.544985 3.470728 3.892539 2.504651 2.638525 15 H 3.833189 3.648008 4.427482 2.762222 2.449669 16 H 4.422280 4.285481 4.599437 3.485946 3.709339 11 12 13 14 15 11 H 0.000000 12 C 2.135260 0.000000 13 H 2.522437 1.077035 0.000000 14 C 3.218059 1.316118 2.072834 0.000000 15 H 3.537707 2.092328 3.042282 1.074588 0.000000 16 H 4.120275 2.091864 2.416456 1.073392 1.824821 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.821109 -0.617690 -0.002148 2 1 0 2.629710 -1.517965 0.552486 3 1 0 3.779940 -0.547446 -0.479506 4 6 0 1.929634 0.346662 -0.088524 5 1 0 2.157123 1.234520 -0.654168 6 6 0 0.558177 0.308871 0.539357 7 1 0 0.451493 -0.575042 1.157057 8 1 0 0.425968 1.177093 1.179706 9 6 0 -0.558190 0.309309 -0.539384 10 1 0 -0.451538 -0.574132 -1.157759 11 1 0 -0.426048 1.178013 -1.179087 12 6 0 -1.929587 0.346564 0.088745 13 1 0 -2.157006 1.234151 0.654849 14 6 0 -2.821115 -0.617707 0.001992 15 1 0 -2.629838 -1.517699 -0.553137 16 1 0 -3.779969 -0.547545 0.479323 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4107867 1.4221632 1.3775837 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.2972142387 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.692602350 A.U. after 8 cycles Convg = 0.5348D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014333 -0.000013889 0.000021157 2 1 0.000006119 0.000005271 -0.000001918 3 1 0.000002685 0.000010876 -0.000003901 4 6 -0.000009703 -0.000009598 -0.000035891 5 1 0.000005660 -0.000000993 0.000011367 6 6 0.000000227 0.000021016 -0.000014109 7 1 -0.000002238 0.000001747 0.000002535 8 1 -0.000001519 -0.000008035 -0.000003916 9 6 0.000016668 -0.000020033 -0.000000137 10 1 0.000002256 -0.000001266 0.000001007 11 1 0.000009520 -0.000004716 -0.000001147 12 6 -0.000001346 0.000025124 0.000049481 13 1 -0.000000775 -0.000004241 -0.000010633 14 6 -0.000000877 -0.000005196 -0.000004331 15 1 -0.000006908 0.000001781 0.000002600 16 1 -0.000005437 0.000002152 -0.000012164 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049481 RMS 0.000012690 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000027399 RMS 0.000007958 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 Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 DE= -3.00D-07 DEPred=-3.62D-07 R= 8.29D-01 Trust test= 8.29D-01 RLast= 8.79D-03 DXMaxT set to 2.22D+00 ITU= 0 1 1 1 1 1 1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00156 0.00209 0.00312 0.01619 0.01721 Eigenvalues --- 0.02778 0.02813 0.03532 0.04055 0.04213 Eigenvalues --- 0.04745 0.05384 0.05442 0.08886 0.09159 Eigenvalues --- 0.12657 0.12835 0.14631 0.15924 0.15999 Eigenvalues --- 0.16022 0.16115 0.16280 0.20197 0.21440 Eigenvalues --- 0.22127 0.23949 0.28209 0.29437 0.33757 Eigenvalues --- 0.36700 0.37100 0.37219 0.37230 0.37231 Eigenvalues --- 0.37235 0.37238 0.37289 0.37325 0.37444 Eigenvalues --- 0.54016 0.59476 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-1.19034354D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.81213 0.13263 0.05754 0.00331 -0.00561 Iteration 1 RMS(Cart)= 0.00031401 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R2 2.02841 0.00000 0.00001 -0.00001 -0.00001 2.02840 R3 2.48710 0.00000 -0.00002 0.00001 0.00000 2.48710 R4 2.03529 0.00000 -0.00001 0.00002 0.00000 2.03530 R5 2.85127 0.00001 0.00004 -0.00001 0.00003 2.85130 R6 2.04775 0.00000 0.00001 -0.00001 -0.00001 2.04774 R7 2.05393 -0.00001 0.00000 -0.00001 -0.00001 2.05391 R8 2.93362 0.00003 -0.00001 0.00009 0.00008 2.93370 R9 2.04774 0.00000 0.00001 -0.00001 0.00000 2.04774 R10 2.05392 -0.00001 -0.00002 0.00000 -0.00001 2.05391 R11 2.85133 -0.00001 0.00000 -0.00004 -0.00004 2.85130 R12 2.03530 0.00000 -0.00001 0.00001 0.00000 2.03530 R13 2.48710 -0.00001 -0.00002 0.00001 -0.00001 2.48709 R14 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R15 2.02842 -0.00001 0.00000 -0.00002 -0.00001 2.02840 A1 2.03026 0.00001 -0.00001 0.00007 0.00006 2.03032 A2 2.12597 0.00000 0.00000 -0.00003 -0.00002 2.12595 A3 2.12695 -0.00001 0.00000 -0.00004 -0.00004 2.12691 A4 2.08912 0.00000 -0.00002 0.00001 0.00000 2.08912 A5 2.17733 0.00002 -0.00004 0.00013 0.00009 2.17742 A6 2.01660 -0.00002 0.00005 -0.00015 -0.00010 2.01651 A7 1.92531 0.00000 -0.00008 0.00009 0.00002 1.92532 A8 1.91317 0.00000 -0.00002 0.00002 0.00000 1.91317 A9 1.94386 -0.00001 0.00012 -0.00016 -0.00004 1.94382 A10 1.87945 0.00000 -0.00001 -0.00002 -0.00002 1.87943 A11 1.90238 0.00000 -0.00002 0.00001 -0.00001 1.90237 A12 1.89832 0.00001 0.00001 0.00006 0.00007 1.89838 A13 1.90237 0.00000 0.00003 -0.00001 0.00002 1.90239 A14 1.89841 0.00000 0.00004 -0.00005 -0.00001 1.89839 A15 1.94372 0.00002 -0.00001 0.00009 0.00008 1.94380 A16 1.87945 0.00000 0.00001 -0.00002 -0.00001 1.87944 A17 1.92532 -0.00001 -0.00004 0.00004 0.00000 1.92533 A18 1.91323 -0.00001 -0.00003 -0.00005 -0.00008 1.91316 A19 2.01648 0.00000 0.00003 -0.00003 0.00000 2.01647 A20 2.17748 -0.00001 -0.00002 -0.00002 -0.00004 2.17744 A21 2.08909 0.00001 -0.00001 0.00005 0.00004 2.08913 A22 2.12598 0.00000 0.00000 -0.00003 -0.00002 2.12595 A23 2.12693 -0.00001 0.00000 -0.00003 -0.00003 2.12690 A24 2.03027 0.00001 0.00000 0.00005 0.00005 2.03033 D1 -3.14096 0.00000 0.00002 0.00003 0.00006 -3.14090 D2 -0.01771 -0.00001 0.00002 -0.00038 -0.00037 -0.01808 D3 0.00333 0.00001 0.00009 0.00037 0.00045 0.00379 D4 3.12657 0.00000 0.00008 -0.00005 0.00003 3.12660 D5 0.10516 0.00000 0.00012 0.00020 0.00032 0.10548 D6 2.17184 0.00000 0.00005 0.00025 0.00030 2.17214 D7 -2.00973 0.00001 0.00012 0.00024 0.00036 -2.00937 D8 -3.05410 0.00000 0.00011 -0.00019 -0.00009 -3.05419 D9 -0.98742 -0.00001 0.00004 -0.00015 -0.00011 -0.98753 D10 1.11420 0.00000 0.00011 -0.00016 -0.00005 1.11414 D11 1.06687 0.00000 0.00029 0.00012 0.00041 1.06727 D12 -0.97779 0.00000 0.00024 0.00018 0.00042 -0.97738 D13 -3.08818 0.00000 0.00026 0.00022 0.00047 -3.08770 D14 -1.06136 0.00000 0.00032 0.00010 0.00042 -1.06093 D15 -3.10602 0.00000 0.00028 0.00016 0.00044 -3.10558 D16 1.06679 0.00001 0.00029 0.00020 0.00049 1.06728 D17 -3.10598 0.00000 0.00034 0.00008 0.00042 -3.10556 D18 1.13255 0.00000 0.00029 0.00014 0.00043 1.13298 D19 -0.97783 0.00000 0.00031 0.00018 0.00049 -0.97735 D20 1.11455 -0.00001 -0.00026 -0.00004 -0.00030 1.11425 D21 -2.00953 0.00000 -0.00005 0.00027 0.00022 -2.00931 D22 -3.05384 0.00000 -0.00026 0.00004 -0.00023 -3.05407 D23 0.10526 0.00001 -0.00005 0.00035 0.00030 0.10556 D24 -0.98713 -0.00001 -0.00029 0.00000 -0.00029 -0.98741 D25 2.17198 0.00000 -0.00007 0.00031 0.00024 2.17222 D26 -0.01761 -0.00001 -0.00012 -0.00033 -0.00045 -0.01806 D27 3.12695 -0.00001 -0.00022 -0.00016 -0.00039 3.12657 D28 -3.14101 0.00000 0.00010 0.00000 0.00010 -3.14092 D29 0.00355 0.00000 0.00000 0.00016 0.00016 0.00371 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000825 0.001800 YES RMS Displacement 0.000314 0.001200 YES Predicted change in Energy=-2.682036D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0746 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0734 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3161 -DE/DX = 0.0 ! ! R4 R(4,5) 1.077 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5088 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0836 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0869 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5524 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0836 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0869 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5089 -DE/DX = 0.0 ! ! R12 R(12,13) 1.077 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3161 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0746 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0734 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.3253 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8093 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.8653 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.6978 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.7516 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.5429 -DE/DX = 0.0 ! ! A7 A(4,6,7) 110.312 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.6168 -DE/DX = 0.0 ! ! A9 A(4,6,9) 111.3752 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.6847 -DE/DX = 0.0 ! ! A11 A(7,6,9) 108.9982 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.7655 -DE/DX = 0.0 ! ! A13 A(6,9,10) 108.9979 -DE/DX = 0.0 ! ! A14 A(6,9,11) 108.7706 -DE/DX = 0.0 ! ! A15 A(6,9,12) 111.3668 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.6845 -DE/DX = 0.0 ! ! A17 A(10,9,12) 110.3128 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.6202 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.5356 -DE/DX = 0.0 ! ! A20 A(9,12,14) 124.7606 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.6963 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.8096 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.8642 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.326 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -179.9635 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -1.0149 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.1909 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 179.1394 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 6.0252 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 124.437 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) -115.149 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) -174.9871 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) -56.5752 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) 63.8387 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) 61.127 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -56.0235 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) -176.9395 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) -60.8112 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -177.9617 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) 61.1223 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -177.9593 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 64.8902 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -56.0258 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) 63.8591 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) -115.1375 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -174.9723 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) 6.0311 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -56.5581 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 124.4453 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) -1.0091 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) 179.1612 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -179.9668 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 0.2035 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.022462 -0.298271 -0.443580 2 1 0 -3.548807 -1.176172 -0.843188 3 1 0 -5.094904 -0.276314 -0.482933 4 6 0 -3.325279 0.696272 0.063358 5 1 0 -3.835295 1.560133 0.455306 6 6 0 -1.820391 0.726071 0.168147 7 1 0 -1.391657 -0.137037 -0.327299 8 1 0 -1.437671 1.614825 -0.326802 9 6 0 -1.356542 0.740591 1.649562 10 1 0 -1.705654 -0.161843 2.137377 11 1 0 -1.817437 1.586987 2.152077 12 6 0 0.145018 0.845363 1.754456 13 1 0 0.574910 1.755121 1.370348 14 6 0 0.929277 -0.086732 2.252757 15 1 0 0.536897 -1.007244 2.644465 16 1 0 1.995377 0.031573 2.292800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074591 0.000000 3 H 1.073388 1.824813 0.000000 4 C 1.316117 2.092328 2.091872 0.000000 5 H 2.072846 3.042289 2.416494 1.077031 0.000000 6 C 2.504516 2.762019 3.485845 1.508826 2.199536 7 H 2.638305 2.449335 3.709132 2.141474 3.076398 8 H 3.217875 3.537402 4.120211 2.135189 2.522556 9 C 3.545083 3.833251 4.422328 2.528623 2.870908 10 H 3.470958 3.648266 4.285574 2.767870 3.214021 11 H 3.892784 4.427674 4.599669 2.725749 2.636570 12 C 4.848418 4.947596 5.806966 3.863289 4.247538 13 H 5.351877 5.522433 6.301442 4.247453 4.508351 14 C 5.642225 5.552026 6.618965 4.848485 5.352022 15 H 5.552155 5.374499 6.483214 4.947776 5.522672 16 H 6.618985 6.483136 7.620471 5.807032 6.301556 6 7 8 9 10 6 C 0.000000 7 H 1.083622 0.000000 8 H 1.086892 1.752467 0.000000 9 C 1.552404 2.163203 2.162610 0.000000 10 H 2.163197 2.484721 3.049679 1.083619 0.000000 11 H 2.162674 3.049730 2.507955 1.086890 1.752460 12 C 2.528525 2.767704 2.725548 1.508861 2.141513 13 H 2.870836 3.213978 2.636377 2.199485 3.076370 14 C 3.544985 3.470728 3.892539 2.504651 2.638525 15 H 3.833189 3.648008 4.427482 2.762222 2.449669 16 H 4.422280 4.285481 4.599437 3.485946 3.709339 11 12 13 14 15 11 H 0.000000 12 C 2.135260 0.000000 13 H 2.522437 1.077035 0.000000 14 C 3.218059 1.316118 2.072834 0.000000 15 H 3.537707 2.092328 3.042282 1.074588 0.000000 16 H 4.120275 2.091864 2.416456 1.073392 1.824821 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.821109 -0.617690 -0.002148 2 1 0 2.629710 -1.517965 0.552486 3 1 0 3.779940 -0.547446 -0.479506 4 6 0 1.929634 0.346662 -0.088524 5 1 0 2.157123 1.234520 -0.654168 6 6 0 0.558177 0.308871 0.539357 7 1 0 0.451493 -0.575042 1.157057 8 1 0 0.425968 1.177093 1.179706 9 6 0 -0.558190 0.309309 -0.539384 10 1 0 -0.451538 -0.574132 -1.157759 11 1 0 -0.426048 1.178013 -1.179087 12 6 0 -1.929587 0.346564 0.088745 13 1 0 -2.157006 1.234151 0.654849 14 6 0 -2.821115 -0.617707 0.001992 15 1 0 -2.629838 -1.517699 -0.553137 16 1 0 -3.779969 -0.547545 0.479323 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4107867 1.4221632 1.3775837 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17263 -11.17240 -11.16818 -11.16797 -11.15763 Alpha occ. eigenvalues -- -11.15762 -1.09901 -1.05385 -0.97652 -0.86590 Alpha occ. eigenvalues -- -0.75996 -0.75535 -0.66086 -0.63384 -0.60302 Alpha occ. eigenvalues -- -0.59554 -0.54877 -0.51608 -0.50735 -0.48284 Alpha occ. eigenvalues -- -0.46333 -0.37326 -0.35180 Alpha virt. eigenvalues -- 0.18368 0.19669 0.27886 0.29811 0.30483 Alpha virt. eigenvalues -- 0.30703 0.33670 0.35886 0.36284 0.36849 Alpha virt. eigenvalues -- 0.38330 0.39352 0.43974 0.51374 0.52703 Alpha virt. eigenvalues -- 0.60498 0.60504 0.86231 0.89316 0.93991 Alpha virt. eigenvalues -- 0.95000 0.97506 0.99923 1.01450 1.02000 Alpha virt. eigenvalues -- 1.08621 1.10572 1.12083 1.12152 1.12710 Alpha virt. eigenvalues -- 1.16562 1.19381 1.28794 1.31660 1.34269 Alpha virt. eigenvalues -- 1.36629 1.38631 1.39100 1.41123 1.41354 Alpha virt. eigenvalues -- 1.45483 1.47139 1.62021 1.64187 1.73408 Alpha virt. eigenvalues -- 1.73436 1.79844 1.99836 2.14835 2.23390 Alpha virt. eigenvalues -- 2.53134 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.194355 0.399770 0.396077 0.545295 -0.040746 -0.079782 2 H 0.399770 0.468209 -0.021619 -0.054730 0.002313 -0.001870 3 H 0.396077 -0.021619 0.466472 -0.051320 -0.002132 0.002631 4 C 0.545295 -0.054730 -0.051320 5.269495 0.397886 0.272574 5 H -0.040746 0.002313 -0.002132 0.397886 0.460051 -0.040283 6 C -0.079782 -0.001870 0.002631 0.272574 -0.040283 5.464908 7 H 0.001736 0.002200 0.000057 -0.047379 0.002133 0.389226 8 H 0.000965 0.000058 -0.000062 -0.048106 -0.000487 0.385493 9 C 0.000819 0.000055 -0.000068 -0.081850 -0.000069 0.233661 10 H 0.000843 0.000055 -0.000009 0.000412 0.000191 -0.042671 11 H 0.000192 0.000004 0.000000 0.000343 0.001575 -0.050088 12 C -0.000035 -0.000002 0.000001 0.004570 -0.000063 -0.081879 13 H 0.000000 0.000000 0.000000 -0.000063 0.000002 -0.000069 14 C 0.000000 0.000000 0.000000 -0.000035 0.000000 0.000819 15 H 0.000000 0.000000 0.000000 -0.000002 0.000000 0.000055 16 H 0.000000 0.000000 0.000000 0.000001 0.000000 -0.000068 7 8 9 10 11 12 1 C 0.001736 0.000965 0.000819 0.000843 0.000192 -0.000035 2 H 0.002200 0.000058 0.000055 0.000055 0.000004 -0.000002 3 H 0.000057 -0.000062 -0.000068 -0.000009 0.000000 0.000001 4 C -0.047379 -0.048106 -0.081850 0.000412 0.000343 0.004570 5 H 0.002133 -0.000487 -0.000069 0.000191 0.001575 -0.000063 6 C 0.389226 0.385493 0.233661 -0.042671 -0.050088 -0.081879 7 H 0.488019 -0.022512 -0.042669 -0.001117 0.003074 0.000411 8 H -0.022512 0.512194 -0.050101 0.003075 -0.000968 0.000341 9 C -0.042669 -0.050101 5.464884 0.389214 0.385502 0.272582 10 H -0.001117 0.003075 0.389214 0.488034 -0.022513 -0.047375 11 H 0.003074 -0.000968 0.385502 -0.022513 0.512156 -0.048091 12 C 0.000411 0.000341 0.272582 -0.047375 -0.048091 5.269466 13 H 0.000191 0.001575 -0.040296 0.002134 -0.000488 0.397883 14 C 0.000843 0.000192 -0.079747 0.001736 0.000964 0.545303 15 H 0.000055 0.000004 -0.001869 0.002199 0.000057 -0.054728 16 H -0.000009 0.000000 0.002630 0.000057 -0.000062 -0.051322 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C -0.000063 -0.000035 -0.000002 0.000001 5 H 0.000002 0.000000 0.000000 0.000000 6 C -0.000069 0.000819 0.000055 -0.000068 7 H 0.000191 0.000843 0.000055 -0.000009 8 H 0.001575 0.000192 0.000004 0.000000 9 C -0.040296 -0.079747 -0.001869 0.002630 10 H 0.002134 0.001736 0.002199 0.000057 11 H -0.000488 0.000964 0.000057 -0.000062 12 C 0.397883 0.545303 -0.054728 -0.051322 13 H 0.460080 -0.040753 0.002314 -0.002133 14 C -0.040753 5.194342 0.399765 0.396080 15 H 0.002314 0.399765 0.468208 -0.021618 16 H -0.002133 0.396080 -0.021618 0.466466 Mulliken atomic charges: 1 1 C -0.419488 2 H 0.205560 3 H 0.209972 4 C -0.207089 5 H 0.219629 6 C -0.452656 7 H 0.225741 8 H 0.218340 9 C -0.452681 10 H 0.225736 11 H 0.218344 12 C -0.207062 13 H 0.219623 14 C -0.419509 15 H 0.205562 16 H 0.209978 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.003956 4 C 0.012540 6 C -0.008575 9 C -0.008600 12 C 0.012561 14 C -0.003969 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 894.9128 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.2023 Z= -0.0002 Tot= 0.2023 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.1934 YY= -37.1308 ZZ= -40.7042 XY= 0.0004 XZ= -1.8698 YZ= 0.0008 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1839 YY= 1.8787 ZZ= -1.6948 XY= 0.0004 XZ= -1.8698 YZ= 0.0008 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0038 YYY= 0.0835 ZZZ= -0.0006 XYY= 0.0031 XXY= -4.8092 XXZ= -0.0029 XZZ= -0.0026 YZZ= 0.7234 YYZ= -0.0009 XYZ= -5.0214 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -986.2174 YYYY= -120.6840 ZZZZ= -94.9178 XXXY= 0.0100 XXXZ= -41.5741 YYYX= -0.0014 YYYZ= -0.0010 ZZZX= -1.2343 ZZZY= 0.0040 XXYY= -185.2361 XXZZ= -198.6885 YYZZ= -33.6518 XXYZ= 0.0060 YYXZ= 1.9405 ZZXY= 0.0007 N-N= 2.132972142387D+02 E-N=-9.647750851321D+02 KE= 2.312828560411D+02 1|1|UNPC-CHWS-LAP89|FOpt|RHF|3-21G|C6H10|XT810|22-Oct-2012|0||# opt hf /3-21g geom=connectivity||hex_anti. opt||0,1|C,-4.0224623451,-0.298270 7102,-0.4435797133|H,-3.5488072582,-1.1761715513,-0.8431883071|H,-5.09 49042287,-0.2763136714,-0.4829328781|C,-3.3252790674,0.6962717193,0.06 33578175|H,-3.8352948424,1.5601327415,0.4553061947|C,-1.8203912067,0.7 260705437,0.1681474984|H,-1.3916568575,-0.1370371057,-0.3272994405|H,- 1.4376706701,1.6148252478,-0.3268020557|C,-1.3565419547,0.740591404,1. 6495624752|H,-1.705653942,-0.1618431428,2.1373770846|H,-1.8174366669,1 .5869865263,2.1520768422|C,0.1450181963,0.8453626385,1.7544561326|H,0. 5749098862,1.7551206464,1.3703484406|C,0.9292767203,-0.0867319516,2.25 27573453|H,0.5368971985,-1.0072443605,2.6444649744|H,1.9953770585,0.03 1572656,2.2927998393||Version=EM64W-G09RevC.01|State=1-A|HF=-231.69260 23|RMSD=5.348e-009|RMSF=1.269e-005|Dipole=-0.0036053,0.0795215,0.00047 05|Quadrupole=0.7754049,1.3955192,-2.1709241,-0.0267834,-0.2819028,0.0 032414|PG=C01 [X(C6H10)]||@ THE TEST OF A FIRST RATE INTELLIGENCE IS THE ABILITY TO HOLD TWO OPPOSED IDEAS IN THE MIND AT THE SAME TIME, AND STILL RETAIN THE ABILITY TO FUNCTION. ONE SHOULD, FOR EXAMPLE, BE ABLE TO SEE THAT THINGS ARE HOPELESS AND YET BE DETERMINED TO MAKE THEM OTHERWISE. -- F. SCOTT FITZGERALD Job cpu time: 0 days 0 hours 3 minutes 28.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 22 15:03:14 2012.