Entering Link 1 = C:\G09W\l1.exe PID= 5068. 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 04-Mar-2013 ****************************************** %chk=E:\3rd_Year_Comp_Labs_Mod3\Cope Rearrangement\CONF7.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; --------------- Conformer7_321G --------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -0.49864 2.404 -1.82166 H -0.82772 3.40659 -1.99892 H -0.7633 1.62517 -2.50597 C 0.25335 2.1206 -0.73044 H 0.51801 2.89943 -0.04613 C 0.72698 0.67762 -0.47531 H 1.67518 0.52481 -0.94696 H 0.82206 0.5144 0.57788 C -0.30096 -0.3105 -1.05717 H 0.02812 -1.31309 -0.87991 H -1.24917 -0.15769 -0.58552 C -0.43781 -0.07558 -2.57298 H -1.36698 -0.27702 -3.06385 C 0.6186 0.3863 -3.28519 H 0.52352 0.54952 -4.33838 H 1.54778 0.58775 -2.79432 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) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.0 estimate D2E/DX2 ! ! A5 A(1,4,6) 120.0 estimate D2E/DX2 ! ! A6 A(5,4,6) 120.0 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) 109.4712 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) 109.4712 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A19 A(9,12,13) 120.0 estimate D2E/DX2 ! ! A20 A(9,12,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A22 A(12,14,15) 120.0 estimate D2E/DX2 ! ! A23 A(12,14,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 0.0001 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -179.9999 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -179.9999 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 0.0001 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 90.0 estimate D2E/DX2 ! ! D6 D(1,4,6,8) -150.0 estimate D2E/DX2 ! ! D7 D(1,4,6,9) -30.0 estimate D2E/DX2 ! ! D8 D(5,4,6,7) -90.0 estimate D2E/DX2 ! ! D9 D(5,4,6,8) 30.0 estimate D2E/DX2 ! ! D10 D(5,4,6,9) 150.0 estimate D2E/DX2 ! ! D11 D(4,6,9,10) 180.0 estimate D2E/DX2 ! ! D12 D(4,6,9,11) -60.0 estimate D2E/DX2 ! ! D13 D(4,6,9,12) 60.0 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 60.0 estimate D2E/DX2 ! ! D15 D(7,6,9,11) -180.0 estimate D2E/DX2 ! ! D16 D(7,6,9,12) -60.0 estimate D2E/DX2 ! ! D17 D(8,6,9,10) -60.0 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 60.0 estimate D2E/DX2 ! ! D19 D(8,6,9,12) 180.0 estimate D2E/DX2 ! ! D20 D(6,9,12,13) -150.0 estimate D2E/DX2 ! ! D21 D(6,9,12,14) 30.0 estimate D2E/DX2 ! ! D22 D(10,9,12,13) 90.0 estimate D2E/DX2 ! ! D23 D(10,9,12,14) -90.0 estimate D2E/DX2 ! ! D24 D(11,9,12,13) -30.0 estimate D2E/DX2 ! ! D25 D(11,9,12,14) 150.0 estimate D2E/DX2 ! ! D26 D(9,12,14,15) 179.9999 estimate D2E/DX2 ! ! D27 D(9,12,14,16) 0.0 estimate D2E/DX2 ! ! D28 D(13,12,14,15) -0.0001 estimate D2E/DX2 ! ! D29 D(13,12,14,16) -180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.498641 2.404002 -1.821658 2 1 0 -0.827717 3.406591 -1.998924 3 1 0 -0.763299 1.625171 -2.505968 4 6 0 0.253349 2.120602 -0.730438 5 1 0 0.518006 2.899432 -0.046127 6 6 0 0.726975 0.677623 -0.475309 7 1 0 1.675183 0.524813 -0.946957 8 1 0 0.822060 0.514396 0.577884 9 6 0 -0.300959 -0.310500 -1.057172 10 1 0 0.028119 -1.313089 -0.879908 11 1 0 -1.249167 -0.157690 -0.585525 12 6 0 -0.437810 -0.075575 -2.572983 13 1 0 -1.366984 -0.277022 -3.063853 14 6 0 0.618600 0.386299 -3.285189 15 1 0 0.523516 0.549525 -4.338382 16 1 0 1.547775 0.587745 -2.794318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.853294 0.000000 4 C 1.355200 2.105120 2.105120 0.000000 5 H 2.105120 2.425200 3.052261 1.070000 0.000000 6 C 2.509019 3.490808 2.691159 1.540000 2.272510 7 H 3.003658 3.959266 3.096368 2.148263 2.790944 8 H 3.327561 4.210285 3.641061 2.148263 2.483995 9 C 2.827019 3.870547 2.461623 2.514809 3.463607 10 H 3.870547 4.925448 3.450186 3.444314 4.322095 11 H 2.941697 3.857385 2.665101 2.732978 3.572092 12 C 2.591620 3.550642 1.732909 2.948875 4.018613 13 H 3.079766 3.872195 2.072200 3.717379 4.769666 14 C 2.731533 3.587266 2.012868 3.109335 4.100911 15 H 3.289041 3.932140 2.484080 3.944431 4.893419 16 H 2.903907 3.771142 2.549600 2.878331 3.735890 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 2.468846 2.468846 1.070000 0.000000 11 H 2.148263 3.024610 2.468846 1.070000 1.747303 12 C 2.514809 2.732978 3.444314 1.540000 2.148263 13 H 3.463607 3.791962 4.322095 2.272510 2.790944 14 C 2.827019 2.569607 3.870547 2.509019 3.003658 15 H 3.870547 3.581719 4.925447 3.490808 3.959266 16 H 2.461624 1.852819 3.450187 2.691159 3.096368 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 H 2.483995 1.070000 0.000000 14 C 3.327561 1.355200 2.105120 0.000000 15 H 4.210284 2.105120 2.425200 1.070000 0.000000 16 H 3.641061 2.105120 3.052261 1.070000 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.919806 -1.299524 -0.441552 2 1 0 1.468478 -2.186360 -0.681095 3 1 0 -0.126045 -1.242031 -0.660158 4 6 0 1.549506 -0.249124 0.138712 5 1 0 2.595358 -0.306616 0.357317 6 6 0 0.759829 1.027256 0.483477 7 1 0 0.365679 0.945936 1.474907 8 1 0 1.409960 1.875188 0.426559 9 6 0 -0.398271 1.200287 -0.516755 10 1 0 -0.946943 2.087122 -0.277211 11 1 0 -0.004121 1.281607 -1.508185 12 6 0 -1.333974 -0.020102 -0.434835 13 1 0 -1.876742 -0.337184 -1.300723 14 6 0 -1.469954 -0.692446 0.733937 15 1 0 -2.120086 -1.540378 0.790856 16 1 0 -0.927186 -0.375364 1.599825 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8463786 3.5072426 2.6269727 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 232.2807605639 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) = -231.630289197 A.U. after 12 cycles Convg = 0.8537D-08 -V/T = 2.0010 ********************************************************************** 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 -- -11.17684 -11.16722 -11.16686 -11.16474 -11.15463 Alpha occ. eigenvalues -- -11.13693 -1.11246 -1.02105 -0.97339 -0.87634 Alpha occ. eigenvalues -- -0.75804 -0.73771 -0.66927 -0.65128 -0.58907 Alpha occ. eigenvalues -- -0.58100 -0.55067 -0.52846 -0.49882 -0.48149 Alpha occ. eigenvalues -- -0.46837 -0.35416 -0.31386 Alpha virt. eigenvalues -- 0.15370 0.20997 0.28023 0.29417 0.30510 Alpha virt. eigenvalues -- 0.33871 0.36100 0.36506 0.37411 0.39041 Alpha virt. eigenvalues -- 0.39605 0.42717 0.43149 0.50733 0.51365 Alpha virt. eigenvalues -- 0.57605 0.61017 0.87591 0.93801 0.95065 Alpha virt. eigenvalues -- 0.96059 0.99209 1.01819 1.03589 1.04184 Alpha virt. eigenvalues -- 1.05953 1.08599 1.11320 1.14947 1.15981 Alpha virt. eigenvalues -- 1.20879 1.26070 1.32598 1.34205 1.35693 Alpha virt. eigenvalues -- 1.36349 1.39545 1.41076 1.41770 1.45306 Alpha virt. eigenvalues -- 1.49442 1.54248 1.56741 1.66499 1.72357 Alpha virt. eigenvalues -- 1.84269 1.92652 2.03629 2.11398 2.39886 Alpha virt. eigenvalues -- 2.56163 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.345550 0.392241 0.421334 0.530430 -0.039917 -0.082876 2 H 0.392241 0.473994 -0.018844 -0.048824 -0.001982 0.002760 3 H 0.421334 -0.018844 0.471453 -0.060186 0.001947 -0.000934 4 C 0.530430 -0.048824 -0.060186 5.309064 0.405088 0.269860 5 H -0.039917 -0.001982 0.001947 0.405088 0.446138 -0.031905 6 C -0.082876 0.002760 -0.000934 0.269860 -0.031905 5.457195 7 H -0.000422 -0.000073 0.000571 -0.048525 0.000695 0.381240 8 H 0.002396 -0.000043 -0.000099 -0.042201 -0.001576 0.393064 9 C -0.004662 0.000014 -0.006656 -0.091770 0.001996 0.266641 10 H -0.000135 0.000002 0.000307 0.004000 -0.000026 -0.042344 11 H 0.003890 -0.000065 0.000792 -0.000357 0.000023 -0.043539 12 C -0.080426 0.001171 -0.056249 0.008518 -0.000087 -0.082531 13 H -0.000632 0.000011 -0.002743 0.000111 0.000000 0.002083 14 C -0.069233 0.001598 -0.038709 0.004261 -0.000111 -0.013562 15 H 0.000295 -0.000010 0.000548 -0.000050 0.000001 0.000145 16 H 0.000257 -0.000002 0.000391 -0.000323 0.000011 -0.003245 7 8 9 10 11 12 1 C -0.000422 0.002396 -0.004662 -0.000135 0.003890 -0.080426 2 H -0.000073 -0.000043 0.000014 0.000002 -0.000065 0.001171 3 H 0.000571 -0.000099 -0.006656 0.000307 0.000792 -0.056249 4 C -0.048525 -0.042201 -0.091770 0.004000 -0.000357 0.008518 5 H 0.000695 -0.001576 0.001996 -0.000026 0.000023 -0.000087 6 C 0.381240 0.393064 0.266641 -0.042344 -0.043539 -0.082531 7 H 0.508323 -0.024929 -0.044353 -0.000335 0.003360 -0.003725 8 H -0.024929 0.488335 -0.038395 -0.001859 -0.002195 0.003849 9 C -0.044353 -0.038395 5.425646 0.388068 0.384268 0.259669 10 H -0.000335 -0.001859 0.388068 0.483725 -0.021786 -0.044040 11 H 0.003360 -0.002195 0.384268 -0.021786 0.493609 -0.047444 12 C -0.003725 0.003849 0.259669 -0.044040 -0.047444 5.536149 13 H -0.000030 -0.000025 -0.028886 0.000357 -0.001425 0.403964 14 C -0.000995 0.000144 -0.088281 -0.000066 0.002975 0.543673 15 H 0.000011 -0.000001 0.002580 -0.000058 -0.000041 -0.052855 16 H 0.001461 0.000150 -0.001960 0.000173 0.000045 -0.054962 13 14 15 16 1 C -0.000632 -0.069233 0.000295 0.000257 2 H 0.000011 0.001598 -0.000010 -0.000002 3 H -0.002743 -0.038709 0.000548 0.000391 4 C 0.000111 0.004261 -0.000050 -0.000323 5 H 0.000000 -0.000111 0.000001 0.000011 6 C 0.002083 -0.013562 0.000145 -0.003245 7 H -0.000030 -0.000995 0.000011 0.001461 8 H -0.000025 0.000144 -0.000001 0.000150 9 C -0.028886 -0.088281 0.002580 -0.001960 10 H 0.000357 -0.000066 -0.000058 0.000173 11 H -0.001425 0.002975 -0.000041 0.000045 12 C 0.403964 0.543673 -0.052855 -0.054962 13 H 0.430630 -0.041346 -0.001337 0.001838 14 C -0.041346 5.304459 0.396448 0.401619 15 H -0.001337 0.396448 0.457999 -0.017392 16 H 0.001838 0.401619 -0.017392 0.450238 Mulliken atomic charges: 1 1 C -0.418090 2 H 0.198052 3 H 0.287078 4 C -0.239097 5 H 0.219706 6 C -0.472053 7 H 0.227727 8 H 0.223384 9 C -0.423919 10 H 0.234019 11 H 0.227891 12 C -0.334672 13 H 0.237430 14 C -0.402872 15 H 0.213717 16 H 0.221700 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.067039 4 C -0.019391 6 C -0.020942 9 C 0.037991 12 C -0.097242 14 C 0.032545 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 570.4162 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0629 Y= 0.3510 Z= -0.1153 Tot= 0.3748 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.6253 YY= -38.1207 ZZ= -39.0058 XY= 1.6717 XZ= 1.6961 YZ= 0.4650 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7080 YY= 0.7966 ZZ= -0.0885 XY= 1.6717 XZ= 1.6961 YZ= 0.4650 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 8.3271 YYY= 1.0729 ZZZ= 0.8871 XYY= -0.9892 XXY= -3.3052 XXZ= -1.1143 XZZ= -3.3992 YZZ= 0.8458 YYZ= -1.3592 XYZ= 0.8471 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -380.1392 YYYY= -264.9953 ZZZZ= -126.8039 XXXY= 7.5613 XXXZ= 11.7119 YYYX= 1.0944 YYYZ= 3.2080 ZZZX= 3.7007 ZZZY= -0.8582 XXYY= -100.6414 XXZZ= -87.7037 YYZZ= -69.1255 XXYZ= 0.2041 YYXZ= -3.1586 ZZXY= 3.1124 N-N= 2.322807605639D+02 E-N=-1.002949380021D+03 KE= 2.313925918197D+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 0.009607867 0.019683554 0.049109718 2 1 -0.001956804 0.004465872 -0.000105670 3 1 -0.009296540 0.043115026 0.014997097 4 6 -0.024461425 -0.004284318 -0.043516098 5 1 0.005108761 -0.000111729 0.002216061 6 6 -0.020418589 0.015917955 0.001433784 7 1 0.010653684 -0.001976210 0.003836574 8 1 0.003611958 -0.002612839 0.009501533 9 6 0.003882413 0.012029407 -0.018849499 10 1 0.000125976 -0.011968493 0.001132486 11 1 -0.007507615 0.000185057 0.005557925 12 6 0.063897974 -0.025122903 -0.024763992 13 1 -0.003787996 -0.002548112 0.000724904 14 6 -0.033358077 -0.052527446 0.009923805 15 1 0.003834950 0.002040801 -0.002165908 16 1 0.000063463 0.003714378 -0.009032719 ------------------------------------------------------------------- Cartesian Forces: Max 0.063897974 RMS 0.019751872 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.186922515 RMS 0.047686520 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 DSYEVD returned Info= 85 IAlg= 4 N= 42 NDim= 42 NE2= 761843 trying DSYEV. Eigenvalues --- 0.00237 0.00237 0.00237 0.01215 0.01215 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-3.10683775D-01 EMin= 2.36824072D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.431 Iteration 1 RMS(Cart)= 0.28460612 RMS(Int)= 0.01433847 Iteration 2 RMS(Cart)= 0.03307311 RMS(Int)= 0.00087482 Iteration 3 RMS(Cart)= 0.00058652 RMS(Int)= 0.00085195 Iteration 4 RMS(Cart)= 0.00000038 RMS(Int)= 0.00085195 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00480 0.00000 0.00303 0.00303 2.02504 R2 2.02201 -0.03867 0.00000 -0.02443 -0.02443 1.99758 R3 2.56096 -0.03655 0.00000 -0.01855 -0.01855 2.54240 R4 2.02201 0.00260 0.00000 0.00164 0.00164 2.02365 R5 2.91018 0.06160 0.00000 0.04460 0.04460 2.95478 R6 2.02201 0.00803 0.00000 0.00507 0.00507 2.02708 R7 2.02201 0.01007 0.00000 0.00636 0.00636 2.02837 R8 2.91018 0.04364 0.00000 0.03160 0.03160 2.94178 R9 2.02201 0.01144 0.00000 0.00723 0.00723 2.02923 R10 2.02201 0.00913 0.00000 0.00577 0.00577 2.02777 R11 2.91018 0.01084 0.00000 0.00785 0.00785 2.91802 R12 2.02201 0.00344 0.00000 0.00217 0.00217 2.02418 R13 2.56096 -0.03824 0.00000 -0.01941 -0.01941 2.54155 R14 2.02201 0.00210 0.00000 0.00133 0.00133 2.02334 R15 2.02201 -0.00339 0.00000 -0.00214 -0.00214 2.01987 A1 2.09440 -0.01645 0.00000 -0.01508 -0.01509 2.07930 A2 2.09440 -0.01715 0.00000 -0.01572 -0.01573 2.07867 A3 2.09440 0.03360 0.00000 0.03080 0.03078 2.12518 A4 2.09440 -0.08450 0.00000 -0.06829 -0.06831 2.02608 A5 2.09440 0.17681 0.00000 0.14374 0.14372 2.23811 A6 2.09440 -0.09231 0.00000 -0.07545 -0.07547 2.01893 A7 1.91063 -0.01963 0.00000 -0.00436 -0.00567 1.90496 A8 1.91063 -0.09072 0.00000 -0.08247 -0.08144 1.82919 A9 1.91063 0.18692 0.00000 0.15471 0.15489 2.06552 A10 1.91063 0.02136 0.00000 0.00845 0.00639 1.91703 A11 1.91063 -0.05644 0.00000 -0.04235 -0.04507 1.86556 A12 1.91063 -0.04149 0.00000 -0.03397 -0.03167 1.87896 A13 1.91063 -0.02049 0.00000 -0.01613 -0.01472 1.89591 A14 1.91063 -0.04539 0.00000 -0.03516 -0.03687 1.87376 A15 1.91063 0.12583 0.00000 0.10405 0.10408 2.01471 A16 1.91063 0.01531 0.00000 0.00677 0.00602 1.91665 A17 1.91063 -0.07397 0.00000 -0.06916 -0.06866 1.84197 A18 1.91063 -0.00129 0.00000 0.00963 0.00919 1.91982 A19 2.09440 -0.02260 0.00000 -0.01867 -0.01873 2.07566 A20 2.09440 0.03939 0.00000 0.03203 0.03196 2.12636 A21 2.09440 -0.01680 0.00000 -0.01335 -0.01342 2.08098 A22 2.09440 -0.00017 0.00000 -0.00015 -0.00015 2.09424 A23 2.09440 0.00914 0.00000 0.00838 0.00838 2.10277 A24 2.09440 -0.00897 0.00000 -0.00822 -0.00823 2.08617 D1 0.00000 0.00401 0.00000 0.00540 0.00542 0.00542 D2 -3.14159 -0.00536 0.00000 -0.00712 -0.00714 3.13446 D3 -3.14159 0.01157 0.00000 0.01507 0.01508 -3.12651 D4 0.00000 0.00220 0.00000 0.00254 0.00253 0.00253 D5 1.57080 0.04127 0.00000 0.05002 0.05061 1.62140 D6 -2.61799 -0.00015 0.00000 0.00720 0.00875 -2.60924 D7 -0.52360 0.00795 0.00000 0.00982 0.00766 -0.51594 D8 -1.57080 0.03189 0.00000 0.03749 0.03810 -1.53270 D9 0.52360 -0.00952 0.00000 -0.00533 -0.00376 0.51984 D10 2.61799 -0.00142 0.00000 -0.00271 -0.00485 2.61314 D11 3.14159 0.05120 0.00000 0.06443 0.06413 -3.07746 D12 -1.04720 0.02961 0.00000 0.04132 0.04139 -1.00580 D13 1.04720 0.07729 0.00000 0.09530 0.09468 1.14188 D14 1.04720 -0.00466 0.00000 0.00097 0.00147 1.04867 D15 3.14159 -0.02625 0.00000 -0.02214 -0.02127 3.12032 D16 -1.04720 0.02143 0.00000 0.03184 0.03202 -1.01518 D17 -1.04720 0.02915 0.00000 0.03736 0.03710 -1.01009 D18 1.04720 0.00756 0.00000 0.01424 0.01437 1.06156 D19 3.14159 0.05524 0.00000 0.06822 0.06765 -3.07394 D20 -2.61799 -0.00045 0.00000 -0.00216 -0.00365 -2.62165 D21 0.52360 0.01555 0.00000 0.01923 0.01771 0.54131 D22 1.57080 -0.00711 0.00000 -0.00377 -0.00289 1.56791 D23 -1.57080 0.00890 0.00000 0.01762 0.01847 -1.55232 D24 -0.52360 0.02023 0.00000 0.02439 0.02504 -0.49855 D25 2.61799 0.03623 0.00000 0.04578 0.04641 2.66440 D26 3.14159 -0.00764 0.00000 -0.01023 -0.01025 3.13134 D27 0.00000 -0.00968 0.00000 -0.01284 -0.01286 -0.01286 D28 0.00000 0.00836 0.00000 0.01116 0.01118 0.01118 D29 -3.14159 0.00632 0.00000 0.00855 0.00857 -3.13302 Item Value Threshold Converged? Maximum Force 0.186923 0.000450 NO RMS Force 0.047687 0.000300 NO Maximum Displacement 1.139910 0.001800 NO RMS Displacement 0.306590 0.001200 NO Predicted change in Energy=-1.237608D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.522345 2.796031 -1.645634 2 1 0 -0.752805 3.841467 -1.597780 3 1 0 -0.874382 2.228386 -2.464933 4 6 0 0.198205 2.238887 -0.655457 5 1 0 0.495971 2.894948 0.136806 6 6 0 0.645275 0.748158 -0.504758 7 1 0 1.621923 0.628842 -0.932048 8 1 0 0.688168 0.580424 0.554554 9 6 0 -0.256956 -0.360081 -1.122146 10 1 0 0.158557 -1.318577 -0.873684 11 1 0 -1.231170 -0.261121 -0.683335 12 6 0 -0.367356 -0.343784 -2.662260 13 1 0 -1.267277 -0.700261 -3.120983 14 6 0 0.642765 0.082234 -3.441362 15 1 0 0.537830 0.072101 -4.506862 16 1 0 1.552605 0.434667 -3.004944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071606 0.000000 3 H 1.057072 1.835420 0.000000 4 C 1.345382 2.088218 2.103511 0.000000 5 H 2.055199 2.337547 3.015164 1.070869 0.000000 6 C 2.618915 3.566214 2.888376 1.563603 2.245574 7 H 3.131101 4.050122 3.337636 2.166961 2.746898 8 H 3.348892 4.164534 3.778180 2.110613 2.359762 9 C 3.210219 4.257358 2.980680 2.679478 3.570304 10 H 4.241406 5.289702 4.022434 3.564371 4.346116 11 H 3.282473 4.230398 3.082050 2.879918 3.690043 12 C 3.303935 4.335667 2.629082 3.319233 4.366862 13 H 3.867251 4.817896 3.026837 4.106707 5.162146 14 C 3.456416 4.413416 2.803768 3.551064 4.553701 15 H 4.090280 4.933215 3.288370 4.432113 5.434507 16 H 3.424789 4.347564 3.065828 3.257254 4.127960 6 7 8 9 10 6 C 0.000000 7 H 1.072685 0.000000 8 H 1.073367 1.756196 0.000000 9 C 1.556721 2.131734 2.142225 0.000000 10 H 2.155085 2.436655 2.434452 1.073824 0.000000 11 H 2.138125 2.999004 2.434014 1.073052 1.756640 12 C 2.621559 2.810137 3.509442 1.544152 2.103761 13 H 3.549705 3.860755 4.355857 2.265352 2.732338 14 C 3.011163 2.748488 4.027108 2.526639 2.964743 15 H 4.060226 3.776839 5.089098 3.503537 3.908685 16 H 2.678144 2.083125 3.665859 2.729664 3.091845 11 12 13 14 15 11 H 0.000000 12 C 2.160821 0.000000 13 H 2.477150 1.071149 0.000000 14 C 3.352049 1.344930 2.088828 0.000000 15 H 4.226080 2.096397 2.403251 1.070703 0.000000 16 H 3.690987 2.099921 3.041917 1.068867 1.848507 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 1.608358 -1.172999 -0.382578 2 1 0 2.493244 -1.764487 -0.506902 3 1 0 0.682166 -1.555447 -0.719185 4 6 0 1.707879 0.041332 0.187991 5 1 0 2.691991 0.344086 0.482313 6 6 0 0.569542 1.077208 0.463677 7 1 0 0.190683 0.927821 1.456049 8 1 0 1.048633 2.035412 0.397092 9 6 0 -0.659532 1.096432 -0.491512 10 1 0 -1.307545 1.901718 -0.200491 11 1 0 -0.290582 1.267135 -1.484577 12 6 0 -1.539295 -0.172332 -0.465853 13 1 0 -2.065413 -0.456055 -1.354707 14 6 0 -1.681166 -0.914766 0.646578 15 1 0 -2.306234 -1.783979 0.633820 16 1 0 -1.171658 -0.645458 1.546773 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0222712 2.6451916 2.0999334 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 221.5164627554 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) = -231.676192872 A.U. after 13 cycles Convg = 0.7690D-08 -V/T = 2.0026 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 0.022002292 -0.015839904 0.035934201 2 1 -0.001787664 0.001157387 -0.002680062 3 1 -0.003656502 -0.002263498 -0.008586991 4 6 -0.020257755 -0.003941597 -0.031111561 5 1 0.005707733 -0.002239928 0.005139622 6 6 -0.014792470 0.016739902 -0.010756542 7 1 0.011012200 0.003007853 0.004367896 8 1 0.005776985 -0.006154645 0.006629725 9 6 -0.004582776 0.016375548 -0.016929330 10 1 0.000837492 -0.007174505 0.009111359 11 1 -0.007864801 -0.003962163 0.001524675 12 6 0.037729325 0.019597321 -0.007334087 13 1 -0.003299834 -0.001936988 0.002673003 14 6 -0.034102022 -0.016713033 0.019138719 15 1 0.004577090 0.000646585 -0.002034176 16 1 0.002700707 0.002701666 -0.005086453 ------------------------------------------------------------------- Cartesian Forces: Max 0.037729325 RMS 0.013705166 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.034040278 RMS 0.007871662 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= -4.59D-02 DEPred=-1.24D-01 R= 3.71D-01 Trust test= 3.71D-01 RLast= 3.47D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00265 0.01219 0.01233 Eigenvalues --- 0.02681 0.02681 0.02681 0.02684 0.03586 Eigenvalues --- 0.03980 0.05304 0.05411 0.09560 0.10006 Eigenvalues --- 0.13097 0.13462 0.15971 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16077 0.21908 0.22063 Eigenvalues --- 0.22132 0.28007 0.28504 0.28519 0.36966 Eigenvalues --- 0.37128 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.52886 Eigenvalues --- 0.53927 1.19497 RFO step: Lambda=-1.39331373D-02 EMin= 2.36821438D-03 Quartic linear search produced a step of -0.01293. Iteration 1 RMS(Cart)= 0.08897478 RMS(Int)= 0.00310367 Iteration 2 RMS(Cart)= 0.00425267 RMS(Int)= 0.00024328 Iteration 3 RMS(Cart)= 0.00001114 RMS(Int)= 0.00024304 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00024304 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02504 0.00139 -0.00004 0.00328 0.00324 2.02828 R2 1.99758 0.00909 0.00032 0.02539 0.02571 2.02329 R3 2.54240 -0.03404 0.00024 -0.05885 -0.05861 2.48379 R4 2.02365 0.00402 -0.00002 0.01009 0.01007 2.03372 R5 2.95478 -0.02250 -0.00058 -0.07806 -0.07863 2.87615 R6 2.02708 0.00795 -0.00007 0.01980 0.01974 2.04682 R7 2.02837 0.00774 -0.00008 0.01913 0.01905 2.04742 R8 2.94178 -0.00489 -0.00041 -0.01893 -0.01934 2.92243 R9 2.02923 0.00884 -0.00009 0.02186 0.02177 2.05100 R10 2.02777 0.00740 -0.00007 0.01833 0.01825 2.04603 R11 2.91802 -0.00784 -0.00010 -0.02649 -0.02660 2.89143 R12 2.02418 0.00227 -0.00003 0.00559 0.00556 2.02974 R13 2.54155 -0.03134 0.00025 -0.05397 -0.05372 2.48783 R14 2.02334 0.00157 -0.00002 0.00388 0.00386 2.02720 R15 2.01987 0.00111 0.00003 0.00303 0.00306 2.02293 A1 2.07930 -0.00411 0.00020 -0.02192 -0.02177 2.05753 A2 2.07867 0.00222 0.00020 0.01396 0.01412 2.09278 A3 2.12518 0.00190 -0.00040 0.00811 0.00766 2.13284 A4 2.02608 0.00698 0.00088 0.04523 0.04611 2.07219 A5 2.23811 -0.00047 -0.00186 -0.01474 -0.01660 2.22151 A6 2.01893 -0.00651 0.00098 -0.03048 -0.02951 1.98942 A7 1.90496 0.00077 0.00007 0.00852 0.00936 1.91432 A8 1.82919 0.00587 0.00105 0.03058 0.03122 1.86041 A9 2.06552 -0.01125 -0.00200 -0.05299 -0.05467 2.01085 A10 1.91703 -0.00548 -0.00008 -0.05247 -0.05242 1.86460 A11 1.86556 0.00919 0.00058 0.06751 0.06857 1.93414 A12 1.87896 0.00044 0.00041 -0.00758 -0.00703 1.87194 A13 1.89591 -0.00421 0.00019 -0.02609 -0.02606 1.86986 A14 1.87376 0.00243 0.00048 0.02661 0.02700 1.90076 A15 2.01471 0.00448 -0.00135 0.01833 0.01676 2.03148 A16 1.91665 -0.00217 -0.00008 -0.04106 -0.04093 1.87573 A17 1.84197 0.00231 0.00089 0.02823 0.02926 1.87123 A18 1.91982 -0.00323 -0.00012 -0.01074 -0.01124 1.90859 A19 2.07566 -0.01276 0.00024 -0.05831 -0.05843 2.01723 A20 2.12636 0.01728 -0.00041 0.06966 0.06886 2.19521 A21 2.08098 -0.00454 0.00017 -0.01234 -0.01258 2.06840 A22 2.09424 0.00217 0.00000 0.01230 0.01230 2.10654 A23 2.10277 0.00509 -0.00011 0.02805 0.02794 2.13071 A24 2.08617 -0.00726 0.00011 -0.04036 -0.04026 2.04591 D1 0.00542 0.00010 -0.00007 0.00181 0.00174 0.00716 D2 3.13446 0.00005 0.00009 0.00184 0.00193 3.13639 D3 -3.12651 -0.00064 -0.00020 -0.01663 -0.01682 3.13985 D4 0.00253 -0.00069 -0.00003 -0.01660 -0.01663 -0.01410 D5 1.62140 0.00344 -0.00065 0.08874 0.08811 1.70952 D6 -2.60924 0.00055 -0.00011 0.04805 0.04813 -2.56112 D7 -0.51594 -0.00126 -0.00010 0.02932 0.02901 -0.48693 D8 -1.53270 0.00347 -0.00049 0.08923 0.08876 -1.44394 D9 0.51984 0.00057 0.00005 0.04855 0.04878 0.56861 D10 2.61314 -0.00124 0.00006 0.02981 0.02966 2.64280 D11 -3.07746 0.00334 -0.00083 0.11093 0.10968 -2.96779 D12 -1.00580 -0.00016 -0.00054 0.06291 0.06183 -0.94398 D13 1.14188 0.00057 -0.00122 0.08197 0.08059 1.22247 D14 1.04867 0.00264 -0.00002 0.08043 0.08052 1.12918 D15 3.12032 -0.00087 0.00028 0.03240 0.03267 -3.13020 D16 -1.01518 -0.00014 -0.00041 0.05146 0.05143 -0.96375 D17 -1.01009 0.00402 -0.00048 0.11039 0.11007 -0.90002 D18 1.06156 0.00052 -0.00019 0.06237 0.06223 1.12379 D19 -3.07394 0.00125 -0.00088 0.08142 0.08099 -2.99295 D20 -2.62165 -0.00208 0.00005 -0.02536 -0.02483 -2.64648 D21 0.54131 -0.00066 -0.00023 0.02911 0.02885 0.57016 D22 1.56791 -0.00109 0.00004 -0.02349 -0.02340 1.54451 D23 -1.55232 0.00033 -0.00024 0.03098 0.03029 -1.52203 D24 -0.49855 0.00183 -0.00032 0.01460 0.01449 -0.48406 D25 2.66440 0.00325 -0.00060 0.06907 0.06818 2.73258 D26 3.13134 -0.00178 0.00013 -0.05217 -0.05239 3.07895 D27 -0.01286 -0.00195 0.00017 -0.05615 -0.05634 -0.06919 D28 0.01118 -0.00026 -0.00014 0.00301 0.00322 0.01440 D29 -3.13302 -0.00043 -0.00011 -0.00097 -0.00072 -3.13375 Item Value Threshold Converged? Maximum Force 0.034040 0.000450 NO RMS Force 0.007872 0.000300 NO Maximum Displacement 0.259816 0.001800 NO RMS Displacement 0.088852 0.001200 NO Predicted change in Energy=-8.234388D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.558645 2.740312 -1.576934 2 1 0 -0.825015 3.779525 -1.543843 3 1 0 -0.915309 2.157913 -2.401525 4 6 0 0.191016 2.225394 -0.628027 5 1 0 0.519928 2.862648 0.174421 6 6 0 0.661113 0.783054 -0.505055 7 1 0 1.670065 0.694224 -0.888847 8 1 0 0.707911 0.562154 0.554602 9 6 0 -0.267947 -0.270123 -1.152575 10 1 0 0.088085 -1.246368 -0.839275 11 1 0 -1.268056 -0.146419 -0.756665 12 6 0 -0.325277 -0.278311 -2.681556 13 1 0 -1.247104 -0.626207 -3.109203 14 6 0 0.668739 0.022482 -3.490650 15 1 0 0.555282 -0.065387 -4.553755 16 1 0 1.614222 0.367430 -3.125941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073318 0.000000 3 H 1.070677 1.836682 0.000000 4 C 1.314365 2.070353 2.091364 0.000000 5 H 2.060468 2.366847 3.031840 1.076196 0.000000 6 C 2.543147 3.502356 2.823463 1.521992 2.192336 7 H 3.102755 4.021632 3.333878 2.144783 2.674961 8 H 3.300300 4.135796 3.730949 2.105270 2.339263 9 C 3.054064 4.106467 2.806121 2.591024 3.492266 10 H 4.105608 5.156527 3.877699 3.479706 4.254184 11 H 3.083719 4.028520 2.853057 2.787640 3.621918 12 C 3.222846 4.243839 2.522250 3.279037 4.328580 13 H 3.762349 4.694570 2.891750 4.044261 5.106534 14 C 3.543357 4.487397 2.873233 3.643577 4.639120 15 H 4.239604 5.074262 3.426046 4.559793 5.561500 16 H 3.570902 4.482778 3.182630 3.423028 4.279718 6 7 8 9 10 6 C 0.000000 7 H 1.083129 0.000000 8 H 1.083449 1.739749 0.000000 9 C 1.546485 2.180690 2.135284 0.000000 10 H 2.135091 2.504199 2.365974 1.085343 0.000000 11 H 2.156136 3.058873 2.475065 1.082712 1.748094 12 C 2.614693 2.853248 3.499512 1.530078 2.121792 13 H 3.522626 3.896587 4.319462 2.216740 2.705532 14 C 3.080958 2.867625 4.081280 2.535665 2.996152 15 H 4.137997 3.905292 5.149021 3.505375 3.925602 16 H 2.819610 2.261527 3.795486 2.800573 3.187833 11 12 13 14 15 11 H 0.000000 12 C 2.147425 0.000000 13 H 2.401056 1.074094 0.000000 14 C 3.354754 1.316502 2.058337 0.000000 15 H 4.212958 2.079868 2.376940 1.072746 0.000000 16 H 3.766303 2.091917 3.028990 1.070486 1.829573 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 1.530252 -1.207732 -0.355330 2 1 0 2.362074 -1.876034 -0.471338 3 1 0 0.574767 -1.530264 -0.715011 4 6 0 1.703467 -0.039899 0.222352 5 1 0 2.688289 0.226909 0.564606 6 6 0 0.651793 1.032798 0.466818 7 1 0 0.285193 0.959317 1.483368 8 1 0 1.158131 1.987072 0.384084 9 6 0 -0.521274 1.047072 -0.540816 10 1 0 -1.087848 1.954791 -0.359131 11 1 0 -0.120646 1.109409 -1.544746 12 6 0 -1.503030 -0.123614 -0.458421 13 1 0 -1.995085 -0.381770 -1.377613 14 6 0 -1.842331 -0.767814 0.638420 15 1 0 -2.584087 -1.542313 0.611372 16 1 0 -1.394053 -0.551990 1.586264 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2664201 2.6032033 2.1301286 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 223.2255930541 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) = -231.683852774 A.U. after 13 cycles Convg = 0.4469D-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 -0.001046742 0.000855586 0.001460692 2 1 -0.001652893 0.000130774 -0.002148158 3 1 -0.000471407 0.002410532 0.000178331 4 6 0.002318738 -0.003374356 0.001669430 5 1 0.001603252 0.000945976 -0.000600309 6 6 -0.008041061 0.004375962 -0.000511250 7 1 0.001393557 -0.000703028 -0.000572759 8 1 0.002045676 -0.002399843 0.001228164 9 6 0.003145798 0.001944023 -0.006720041 10 1 -0.002271617 -0.002569953 0.000619859 11 1 -0.000121488 0.000768994 0.000247269 12 6 0.004869307 -0.002605300 0.004872288 13 1 -0.002254166 -0.000484797 0.000926384 14 6 -0.003452769 -0.001102495 0.001304408 15 1 0.001781425 0.000845136 -0.000709125 16 1 0.002154390 0.000962788 -0.001245182 ------------------------------------------------------------------- Cartesian Forces: Max 0.008041061 RMS 0.002489399 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005737375 RMS 0.001738746 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -7.66D-03 DEPred=-8.23D-03 R= 9.30D-01 SS= 1.41D+00 RLast= 3.72D-01 DXNew= 5.0454D-01 1.1151D+00 Trust test= 9.30D-01 RLast= 3.72D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00233 0.00237 0.00284 0.01265 0.01308 Eigenvalues --- 0.02679 0.02681 0.02684 0.02697 0.03594 Eigenvalues --- 0.04116 0.05265 0.05368 0.09723 0.09777 Eigenvalues --- 0.13079 0.13701 0.14784 0.15980 0.16000 Eigenvalues --- 0.16000 0.16069 0.16230 0.21564 0.22018 Eigenvalues --- 0.22646 0.26834 0.28457 0.29008 0.36351 Eigenvalues --- 0.36994 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37378 0.53621 Eigenvalues --- 0.55190 1.19176 RFO step: Lambda=-2.63886230D-03 EMin= 2.33383534D-03 Quartic linear search produced a step of 0.06102. Iteration 1 RMS(Cart)= 0.13288685 RMS(Int)= 0.00880128 Iteration 2 RMS(Cart)= 0.01261710 RMS(Int)= 0.00013462 Iteration 3 RMS(Cart)= 0.00006788 RMS(Int)= 0.00012497 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012497 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02828 0.00047 0.00020 0.00061 0.00080 2.02908 R2 2.02329 -0.00129 0.00157 0.00351 0.00508 2.02837 R3 2.48379 0.00351 -0.00358 0.01000 0.00643 2.49022 R4 2.03372 0.00060 0.00061 0.00152 0.00214 2.03585 R5 2.87615 0.00064 -0.00480 -0.01206 -0.01686 2.85929 R6 2.04682 0.00156 0.00120 0.00356 0.00477 2.05158 R7 2.04742 0.00178 0.00116 0.00382 0.00499 2.05241 R8 2.92243 -0.00049 -0.00118 -0.01112 -0.01230 2.91013 R9 2.05100 0.00175 0.00133 0.00357 0.00490 2.05590 R10 2.04603 0.00029 0.00111 -0.00025 0.00087 2.04690 R11 2.89143 -0.00525 -0.00162 -0.02218 -0.02380 2.86763 R12 2.02974 0.00172 0.00034 0.00443 0.00477 2.03452 R13 2.48783 0.00093 -0.00328 0.00530 0.00202 2.48985 R14 2.02720 0.00045 0.00024 0.00100 0.00124 2.02844 R15 2.02293 0.00179 0.00019 0.00570 0.00589 2.02882 A1 2.05753 -0.00321 -0.00133 -0.01658 -0.01791 2.03962 A2 2.09278 0.00219 0.00086 0.01966 0.02051 2.11330 A3 2.13284 0.00102 0.00047 -0.00310 -0.00264 2.13020 A4 2.07219 -0.00196 0.00281 0.01149 0.01427 2.08646 A5 2.22151 0.00347 -0.00101 -0.02636 -0.02741 2.19410 A6 1.98942 -0.00151 -0.00180 0.01503 0.01319 2.00261 A7 1.91432 -0.00056 0.00057 -0.00249 -0.00221 1.91211 A8 1.86041 -0.00128 0.00190 0.03575 0.03769 1.89810 A9 2.01085 0.00574 -0.00334 -0.01653 -0.02000 1.99085 A10 1.86460 0.00008 -0.00320 -0.01351 -0.01667 1.84794 A11 1.93414 -0.00328 0.00418 -0.01396 -0.00997 1.92417 A12 1.87194 -0.00099 -0.00043 0.01323 0.01290 1.88484 A13 1.86986 0.00177 -0.00159 0.02233 0.02082 1.89067 A14 1.90076 -0.00139 0.00165 0.00091 0.00243 1.90319 A15 2.03148 0.00115 0.00102 -0.02336 -0.02235 2.00913 A16 1.87573 -0.00055 -0.00250 -0.01031 -0.01282 1.86291 A17 1.87123 -0.00210 0.00179 0.00998 0.01191 1.88314 A18 1.90859 0.00100 -0.00069 0.00144 0.00064 1.90922 A19 2.01723 -0.00243 -0.00357 -0.00938 -0.01337 2.00386 A20 2.19521 0.00129 0.00420 -0.00084 0.00295 2.19816 A21 2.06840 0.00116 -0.00077 0.01377 0.01258 2.08098 A22 2.10654 0.00142 0.00075 0.00957 0.01030 2.11684 A23 2.13071 0.00127 0.00171 0.00619 0.00787 2.13858 A24 2.04591 -0.00270 -0.00246 -0.01584 -0.01832 2.02759 D1 0.00716 -0.00019 0.00011 -0.01446 -0.01436 -0.00721 D2 3.13639 -0.00018 0.00012 0.00236 0.00249 3.13888 D3 3.13985 -0.00007 -0.00103 -0.01742 -0.01846 3.12139 D4 -0.01410 -0.00006 -0.00101 -0.00060 -0.00161 -0.01571 D5 1.70952 0.00121 0.00538 0.14015 0.14555 1.85506 D6 -2.56112 0.00033 0.00294 0.14224 0.14522 -2.41589 D7 -0.48693 0.00163 0.00177 0.17405 0.17577 -0.31116 D8 -1.44394 0.00121 0.00542 0.15628 0.16171 -1.28222 D9 0.56861 0.00034 0.00298 0.15838 0.16139 0.73000 D10 2.64280 0.00164 0.00181 0.19019 0.19194 2.83474 D11 -2.96779 0.00108 0.00669 0.09665 0.10336 -2.86443 D12 -0.94398 0.00067 0.00377 0.09688 0.10069 -0.84328 D13 1.22247 0.00172 0.00492 0.08204 0.08707 1.30954 D14 1.12918 0.00004 0.00491 0.12505 0.12984 1.25902 D15 -3.13020 -0.00037 0.00199 0.12527 0.12718 -3.00302 D16 -0.96375 0.00068 0.00314 0.11043 0.11355 -0.85020 D17 -0.90002 0.00227 0.00672 0.14102 0.14771 -0.75231 D18 1.12379 0.00185 0.00380 0.14125 0.14505 1.26883 D19 -2.99295 0.00290 0.00494 0.12641 0.13142 -2.86153 D20 -2.64648 0.00062 -0.00152 -0.05048 -0.05215 -2.69863 D21 0.57016 0.00017 0.00176 -0.10770 -0.10584 0.46433 D22 1.54451 -0.00082 -0.00143 -0.07172 -0.07329 1.47122 D23 -1.52203 -0.00127 0.00185 -0.12895 -0.12697 -1.64900 D24 -0.48406 0.00045 0.00088 -0.06574 -0.06496 -0.54902 D25 2.73258 0.00000 0.00416 -0.12296 -0.11864 2.61394 D26 3.07895 0.00038 -0.00320 0.03641 0.03340 3.11235 D27 -0.06919 -0.00006 -0.00344 0.02261 0.01937 -0.04983 D28 0.01440 0.00005 0.00020 -0.02142 -0.02141 -0.00702 D29 -3.13375 -0.00039 -0.00004 -0.03521 -0.03545 3.11399 Item Value Threshold Converged? Maximum Force 0.005737 0.000450 NO RMS Force 0.001739 0.000300 NO Maximum Displacement 0.464507 0.001800 NO RMS Displacement 0.132527 0.001200 NO Predicted change in Energy=-1.839018D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.655357 2.690858 -1.499771 2 1 0 -0.904495 3.735108 -1.519703 3 1 0 -1.161116 2.058067 -2.203973 4 6 0 0.241291 2.221336 -0.655925 5 1 0 0.738142 2.896098 0.021180 6 6 0 0.668771 0.774896 -0.535726 7 1 0 1.659715 0.652211 -0.961892 8 1 0 0.765064 0.525583 0.516963 9 6 0 -0.313232 -0.225275 -1.173577 10 1 0 -0.079626 -1.219856 -0.799630 11 1 0 -1.318038 0.004967 -0.840990 12 6 0 -0.284198 -0.278471 -2.689849 13 1 0 -1.198754 -0.614690 -3.147730 14 6 0 0.745528 0.022527 -3.454740 15 1 0 0.691485 -0.067217 -4.523018 16 1 0 1.673828 0.386180 -3.056444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073743 0.000000 3 H 1.073367 1.829356 0.000000 4 C 1.317766 2.085772 2.095198 0.000000 5 H 2.072983 2.403438 3.043154 1.077328 0.000000 6 C 2.520637 3.493742 2.788918 1.513069 2.194187 7 H 3.131286 4.048528 3.387666 2.137217 2.617394 8 H 3.282260 4.151685 3.669083 2.127341 2.421955 9 C 2.954198 4.019207 2.644669 2.561516 3.503684 10 H 4.014393 5.074503 3.726470 3.459110 4.275927 11 H 2.843792 3.813872 2.469326 2.716256 3.651007 12 C 3.220398 4.226444 2.542533 3.265276 4.297993 13 H 3.733322 4.653794 2.834735 4.040528 5.110693 14 C 3.592266 4.500023 3.056654 3.594772 4.509932 15 H 4.308246 5.101444 3.650607 4.516034 5.425233 16 H 3.627654 4.497181 3.399826 3.344018 4.080069 6 7 8 9 10 6 C 0.000000 7 H 1.085651 0.000000 8 H 1.086087 1.733046 0.000000 9 C 1.539975 2.169634 2.141129 0.000000 10 H 2.146806 2.560522 2.343816 1.087934 0.000000 11 H 2.152530 3.049681 2.540549 1.083171 1.742287 12 C 2.580306 2.762391 3.468587 1.517483 2.121552 13 H 3.498737 3.814941 4.311238 2.198425 2.670626 14 C 3.015393 2.728834 4.003483 2.527070 3.045325 15 H 4.075312 3.759876 5.075257 3.500457 3.973261 16 H 2.741397 2.111426 3.689786 2.804901 3.278286 11 12 13 14 15 11 H 0.000000 12 C 2.137157 0.000000 13 H 2.391495 1.076620 0.000000 14 C 3.330211 1.317572 2.068945 0.000000 15 H 4.195322 2.087366 2.400864 1.073402 0.000000 16 H 3.742301 2.100005 3.043321 1.073603 1.822473 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 1.564596 -1.140386 -0.395461 2 1 0 2.371615 -1.846700 -0.448043 3 1 0 0.670375 -1.384533 -0.936642 4 6 0 1.672514 -0.035711 0.314858 5 1 0 2.582314 0.160165 0.857565 6 6 0 0.607246 1.029050 0.459314 7 1 0 0.163603 0.967422 1.448263 8 1 0 1.079969 2.005408 0.406005 9 6 0 -0.488745 0.971538 -0.620973 10 1 0 -1.030721 1.914786 -0.609007 11 1 0 -0.021273 0.892724 -1.594892 12 6 0 -1.498749 -0.148741 -0.454780 13 1 0 -1.976517 -0.465206 -1.366206 14 6 0 -1.836808 -0.722996 0.681857 15 1 0 -2.582593 -1.494224 0.716567 16 1 0 -1.377096 -0.466359 1.617499 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3691237 2.5821406 2.2054789 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 224.3612771613 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) = -231.685321148 A.U. after 13 cycles Convg = 0.2655D-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 0.000563694 0.000538320 0.002962028 2 1 -0.000283834 -0.000202713 -0.000455637 3 1 0.000482729 0.002655453 0.001250276 4 6 -0.000086855 0.001371986 -0.001743151 5 1 -0.000165077 0.000312964 -0.001138714 6 6 -0.002051999 -0.001458418 0.002000790 7 1 -0.000061353 0.000122812 0.000693239 8 1 -0.000450877 0.001348789 0.000547565 9 6 0.002987047 -0.002151699 -0.001370675 10 1 -0.000864971 -0.000388790 -0.000358129 11 1 -0.000210555 0.000487167 0.000450325 12 6 0.002076799 0.000183581 -0.001308039 13 1 0.000856251 -0.001654513 -0.000612232 14 6 -0.002400800 -0.000271671 0.000284174 15 1 0.000166216 -0.000043213 0.000010633 16 1 -0.000556416 -0.000850057 -0.001212453 ------------------------------------------------------------------- Cartesian Forces: Max 0.002987047 RMS 0.001236321 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.010503248 RMS 0.002558783 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 -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.47D-03 DEPred=-1.84D-03 R= 7.98D-01 SS= 1.41D+00 RLast= 6.01D-01 DXNew= 8.4853D-01 1.8042D+00 Trust test= 7.98D-01 RLast= 6.01D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00133 0.00237 0.00927 0.01263 0.01304 Eigenvalues --- 0.02660 0.02682 0.02697 0.02722 0.03525 Eigenvalues --- 0.03742 0.05294 0.05477 0.09539 0.09649 Eigenvalues --- 0.12840 0.13344 0.13784 0.15999 0.16000 Eigenvalues --- 0.16063 0.16109 0.16155 0.21344 0.22102 Eigenvalues --- 0.22961 0.27008 0.28444 0.29386 0.36166 Eigenvalues --- 0.36989 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37239 0.37462 0.53693 Eigenvalues --- 0.56161 1.20819 RFO step: Lambda=-2.64104516D-03 EMin= 1.32576951D-03 Quartic linear search produced a step of -0.00496. Iteration 1 RMS(Cart)= 0.12883285 RMS(Int)= 0.00921046 Iteration 2 RMS(Cart)= 0.01582140 RMS(Int)= 0.00027486 Iteration 3 RMS(Cart)= 0.00017701 RMS(Int)= 0.00025461 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00025461 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02908 -0.00012 0.00000 0.00213 0.00212 2.03120 R2 2.02837 -0.00261 -0.00003 -0.00441 -0.00443 2.02394 R3 2.49022 -0.00186 -0.00003 -0.01088 -0.01091 2.47931 R4 2.03585 -0.00060 -0.00001 0.00313 0.00312 2.03898 R5 2.85929 0.00426 0.00008 -0.00431 -0.00422 2.85506 R6 2.05158 -0.00034 -0.00002 0.00914 0.00912 2.06070 R7 2.05241 0.00018 -0.00002 0.01083 0.01080 2.06321 R8 2.91013 0.00344 0.00006 0.00303 0.00309 2.91322 R9 2.05590 0.00005 -0.00002 0.01113 0.01111 2.06700 R10 2.04690 0.00044 0.00000 0.00650 0.00649 2.05339 R11 2.86763 0.00293 0.00012 -0.01961 -0.01949 2.84814 R12 2.03452 0.00005 -0.00002 0.00693 0.00690 2.04142 R13 2.48985 -0.00191 -0.00001 -0.01543 -0.01544 2.47441 R14 2.02844 -0.00002 -0.00001 0.00235 0.00234 2.03078 R15 2.02882 -0.00122 -0.00003 0.00366 0.00363 2.03245 A1 2.03962 -0.00134 0.00009 -0.03296 -0.03289 2.00673 A2 2.11330 -0.00021 -0.00010 0.01974 0.01962 2.13292 A3 2.13020 0.00154 0.00001 0.01309 0.01308 2.14328 A4 2.08646 -0.00460 -0.00007 -0.01474 -0.01484 2.07162 A5 2.19410 0.00767 0.00014 0.03584 0.03594 2.23004 A6 2.00261 -0.00307 -0.00007 -0.02116 -0.02126 1.98135 A7 1.91211 -0.00269 0.00001 -0.02028 -0.01976 1.89235 A8 1.89810 -0.00485 -0.00019 0.00747 0.00622 1.90432 A9 1.99085 0.01050 0.00010 0.05134 0.05103 2.04188 A10 1.84794 0.00132 0.00008 -0.01945 -0.01945 1.82848 A11 1.92417 -0.00341 0.00005 -0.03022 -0.02984 1.89433 A12 1.88484 -0.00152 -0.00006 0.00701 0.00590 1.89075 A13 1.89067 -0.00143 -0.00010 0.01511 0.01473 1.90541 A14 1.90319 -0.00261 -0.00001 -0.01776 -0.01759 1.88560 A15 2.00913 0.00767 0.00011 0.03537 0.03527 2.04440 A16 1.86291 0.00081 0.00006 -0.01807 -0.01803 1.84487 A17 1.88314 -0.00319 -0.00006 -0.00741 -0.00813 1.87501 A18 1.90922 -0.00167 0.00000 -0.01066 -0.01053 1.89869 A19 2.00386 -0.00156 0.00007 -0.03343 -0.03353 1.97033 A20 2.19816 0.00462 -0.00001 0.03854 0.03836 2.23652 A21 2.08098 -0.00307 -0.00006 -0.00448 -0.00471 2.07627 A22 2.11684 -0.00039 -0.00005 0.01120 0.01115 2.12799 A23 2.13858 0.00108 -0.00004 0.02000 0.01996 2.15854 A24 2.02759 -0.00068 0.00009 -0.03118 -0.03109 1.99650 D1 -0.00721 0.00023 0.00007 -0.01222 -0.01216 -0.01936 D2 3.13888 -0.00012 -0.00001 0.00438 0.00437 -3.13993 D3 3.12139 0.00022 0.00009 -0.02476 -0.02468 3.09671 D4 -0.01571 -0.00014 0.00001 -0.00817 -0.00815 -0.02386 D5 1.85506 0.00214 -0.00072 0.14323 0.14248 1.99755 D6 -2.41589 -0.00043 -0.00072 0.11315 0.11223 -2.30367 D7 -0.31116 0.00105 -0.00087 0.16129 0.16067 -0.15049 D8 -1.28222 0.00181 -0.00080 0.15913 0.15829 -1.12393 D9 0.73000 -0.00077 -0.00080 0.12905 0.12803 0.85804 D10 2.83474 0.00071 -0.00095 0.17719 0.17647 3.01121 D11 -2.86443 0.00143 -0.00051 -0.05215 -0.05276 -2.91718 D12 -0.84328 0.00021 -0.00050 -0.07485 -0.07563 -0.91891 D13 1.30954 0.00149 -0.00043 -0.07738 -0.07831 1.23123 D14 1.25902 -0.00014 -0.00064 -0.03973 -0.04004 1.21898 D15 -3.00302 -0.00135 -0.00063 -0.06243 -0.06291 -3.06593 D16 -0.85020 -0.00008 -0.00056 -0.06497 -0.06559 -0.91579 D17 -0.75231 0.00096 -0.00073 -0.00438 -0.00477 -0.75708 D18 1.26883 -0.00025 -0.00072 -0.02708 -0.02764 1.24119 D19 -2.86153 0.00102 -0.00065 -0.02962 -0.03032 -2.89185 D20 -2.69863 -0.00069 0.00026 -0.16362 -0.16347 -2.86210 D21 0.46433 0.00009 0.00053 -0.19787 -0.19727 0.26706 D22 1.47122 -0.00155 0.00036 -0.20090 -0.20054 1.27069 D23 -1.64900 -0.00077 0.00063 -0.23514 -0.23433 -1.88334 D24 -0.54902 0.00012 0.00032 -0.16982 -0.16966 -0.71868 D25 2.61394 0.00090 0.00059 -0.20406 -0.20345 2.41048 D26 3.11235 -0.00048 -0.00017 0.01778 0.01774 3.13009 D27 -0.04983 0.00006 -0.00010 0.01851 0.01854 -0.03128 D28 -0.00702 0.00030 0.00011 -0.01755 -0.01757 -0.02459 D29 3.11399 0.00084 0.00018 -0.01682 -0.01677 3.09722 Item Value Threshold Converged? Maximum Force 0.010503 0.000450 NO RMS Force 0.002559 0.000300 NO Maximum Displacement 0.537220 0.001800 NO RMS Displacement 0.134689 0.001200 NO Predicted change in Energy=-1.864183D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.613513 2.735403 -1.498115 2 1 0 -0.777572 3.795469 -1.566558 3 1 0 -1.214256 2.141365 -2.156381 4 6 0 0.277431 2.216645 -0.686676 5 1 0 0.875989 2.880199 -0.082009 6 6 0 0.611814 0.756312 -0.491137 7 1 0 1.633833 0.588109 -0.832205 8 1 0 0.635224 0.535009 0.577745 9 6 0 -0.309631 -0.270614 -1.178835 10 1 0 -0.101016 -1.266252 -0.776828 11 1 0 -1.334148 -0.047161 -0.893969 12 6 0 -0.233153 -0.365167 -2.681090 13 1 0 -1.075381 -0.886022 -3.112772 14 6 0 0.695068 0.106830 -3.474915 15 1 0 0.654324 -0.028270 -4.540252 16 1 0 1.543994 0.670465 -3.130828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074867 0.000000 3 H 1.071022 1.809597 0.000000 4 C 1.311992 2.092823 2.095430 0.000000 5 H 2.060324 2.403303 3.036119 1.078980 0.000000 6 C 2.536185 3.510469 2.833009 1.510834 2.179007 7 H 3.178816 4.079375 3.503948 2.124414 2.528003 8 H 3.272655 4.150256 3.671021 2.134168 2.448093 9 C 3.038161 4.111244 2.755283 2.602560 3.540670 10 H 4.098311 5.167438 3.841136 3.504557 4.316291 11 H 2.937171 3.940553 2.529369 2.786571 3.756784 12 C 3.340305 4.341597 2.742368 3.302141 4.303233 13 H 3.991887 4.939213 3.177899 4.164443 5.213232 14 C 3.539706 4.406421 3.085998 3.521365 4.385899 15 H 4.301151 5.051155 3.725822 4.475684 5.327688 16 H 3.403610 4.195505 3.274300 3.157331 3.824194 6 7 8 9 10 6 C 0.000000 7 H 1.090477 0.000000 8 H 1.091802 1.728583 0.000000 9 C 1.541612 2.152814 2.151128 0.000000 10 H 2.163449 2.539965 2.370962 1.093812 0.000000 11 H 2.143505 3.035835 2.526517 1.086608 1.737964 12 C 2.601457 2.795128 3.490616 1.507169 2.110835 13 H 3.523756 3.835868 4.308760 2.169151 2.559413 14 C 3.054780 2.845491 4.075655 2.534535 3.130299 15 H 4.124646 3.884453 5.148936 3.505291 4.033174 16 H 2.800767 2.301852 3.820697 2.851637 3.463848 11 12 13 14 15 11 H 0.000000 12 C 2.122998 0.000000 13 H 2.386155 1.080272 0.000000 14 C 3.286748 1.309402 2.061891 0.000000 15 H 4.153283 2.087486 2.401107 1.074643 0.000000 16 H 3.715136 2.105481 3.046983 1.075525 1.807269 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 1.611126 -1.087192 -0.498225 2 1 0 2.408259 -1.806418 -0.549519 3 1 0 0.770117 -1.298594 -1.126795 4 6 0 1.659412 -0.045405 0.297810 5 1 0 2.521846 0.081161 0.933724 6 6 0 0.618195 1.035457 0.471662 7 1 0 0.221004 0.971542 1.485218 8 1 0 1.105008 2.011590 0.424634 9 6 0 -0.563245 1.034627 -0.518674 10 1 0 -1.105823 1.980359 -0.431352 11 1 0 -0.157403 1.020374 -1.526546 12 6 0 -1.571098 -0.078048 -0.385470 13 1 0 -2.201701 -0.180340 -1.256598 14 6 0 -1.741775 -0.898455 0.620680 15 1 0 -2.504787 -1.655173 0.613782 16 1 0 -1.132213 -0.890409 1.506752 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2482411 2.5982075 2.1522772 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 223.5408803893 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) = -231.686102942 A.U. after 13 cycles Convg = 0.2646D-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 -0.006083275 0.001758725 -0.004884541 2 1 0.002191915 -0.000389654 0.001949806 3 1 -0.000412064 -0.001899729 0.000801689 4 6 0.004530056 0.001397367 0.004287031 5 1 -0.001335527 -0.000636984 0.000060807 6 6 0.008827005 -0.008364726 -0.001618532 7 1 -0.000893388 0.001281892 0.000758923 8 1 -0.002813032 0.002580342 -0.003014797 9 6 -0.003478658 0.001016563 0.007362752 10 1 0.000845474 0.004333919 -0.000131824 11 1 -0.000427327 -0.000361311 -0.001067737 12 6 -0.010441648 -0.001764250 -0.000461538 13 1 0.003577396 -0.001245886 -0.000822369 14 6 0.010115250 0.005095619 -0.006321118 15 1 -0.002049451 -0.001342219 0.000785494 16 1 -0.002152726 -0.001459668 0.002315954 ------------------------------------------------------------------- Cartesian Forces: Max 0.010441648 RMS 0.003818937 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006970456 RMS 0.001993580 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -7.82D-04 DEPred=-1.86D-03 R= 4.19D-01 Trust test= 4.19D-01 RLast= 6.37D-01 DXMaxT set to 8.49D-01 ITU= 0 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00142 0.00238 0.00996 0.01283 0.01457 Eigenvalues --- 0.02682 0.02690 0.02695 0.02712 0.03451 Eigenvalues --- 0.05172 0.05225 0.05574 0.09952 0.10114 Eigenvalues --- 0.13319 0.13882 0.15504 0.15982 0.16000 Eigenvalues --- 0.16044 0.16093 0.16444 0.21698 0.21991 Eigenvalues --- 0.23396 0.26899 0.28628 0.29167 0.36680 Eigenvalues --- 0.37016 0.37216 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37375 0.37624 0.54048 Eigenvalues --- 0.57918 1.09402 RFO step: Lambda=-1.64825989D-03 EMin= 1.42423909D-03 Quartic linear search produced a step of -0.29217. Iteration 1 RMS(Cart)= 0.07573877 RMS(Int)= 0.00304034 Iteration 2 RMS(Cart)= 0.00413483 RMS(Int)= 0.00012576 Iteration 3 RMS(Cart)= 0.00000907 RMS(Int)= 0.00012560 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012560 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03120 -0.00084 -0.00062 -0.00132 -0.00194 2.02926 R2 2.02394 0.00079 0.00129 0.00016 0.00146 2.02540 R3 2.47931 0.00403 0.00319 0.00314 0.00633 2.48564 R4 2.03898 -0.00110 -0.00091 -0.00188 -0.00279 2.03619 R5 2.85506 0.00018 0.00123 0.00023 0.00146 2.85652 R6 2.06070 -0.00127 -0.00266 -0.00102 -0.00368 2.05702 R7 2.06321 -0.00353 -0.00316 -0.00370 -0.00686 2.05635 R8 2.91322 -0.00119 -0.00090 -0.00085 -0.00176 2.91147 R9 2.06700 -0.00383 -0.00325 -0.00436 -0.00760 2.05940 R10 2.05339 0.00005 -0.00190 0.00113 -0.00076 2.05263 R11 2.84814 0.00449 0.00569 0.00769 0.01338 2.86152 R12 2.04142 -0.00186 -0.00202 -0.00153 -0.00355 2.03787 R13 2.47441 0.00697 0.00451 0.00522 0.00973 2.48414 R14 2.03078 -0.00053 -0.00068 -0.00049 -0.00118 2.02960 R15 2.03245 -0.00172 -0.00106 -0.00283 -0.00390 2.02855 A1 2.00673 0.00305 0.00961 0.00259 0.01219 2.01893 A2 2.13292 -0.00271 -0.00573 -0.00335 -0.00909 2.12383 A3 2.14328 -0.00032 -0.00382 0.00091 -0.00293 2.14035 A4 2.07162 0.00099 0.00434 -0.00036 0.00379 2.07542 A5 2.23004 -0.00217 -0.01050 -0.00323 -0.01391 2.21613 A6 1.98135 0.00119 0.00621 0.00413 0.01017 1.99152 A7 1.89235 0.00093 0.00577 0.00040 0.00612 1.89847 A8 1.90432 -0.00135 -0.00182 -0.01563 -0.01731 1.88701 A9 2.04188 -0.00238 -0.01491 0.00159 -0.01333 2.02855 A10 1.82848 0.00048 0.00568 0.00531 0.01101 1.83949 A11 1.89433 0.00173 0.00872 0.00830 0.01694 1.91127 A12 1.89075 0.00090 -0.00173 0.00066 -0.00108 1.88967 A13 1.90541 -0.00215 -0.00430 -0.01291 -0.01718 1.88823 A14 1.88560 0.00253 0.00514 0.01177 0.01691 1.90251 A15 2.04440 -0.00204 -0.01030 0.00168 -0.00865 2.03575 A16 1.84487 0.00014 0.00527 -0.00161 0.00375 1.84862 A17 1.87501 0.00171 0.00237 0.00125 0.00364 1.87865 A18 1.89869 -0.00001 0.00308 -0.00064 0.00241 1.90110 A19 1.97033 0.00398 0.00980 0.00554 0.01483 1.98516 A20 2.23652 -0.00398 -0.01121 0.00166 -0.01004 2.22648 A21 2.07627 0.00001 0.00138 -0.00666 -0.00577 2.07050 A22 2.12799 -0.00136 -0.00326 -0.00321 -0.00650 2.12149 A23 2.15854 -0.00237 -0.00583 -0.00268 -0.00855 2.14999 A24 1.99650 0.00374 0.00908 0.00615 0.01520 2.01170 D1 -0.01936 0.00057 0.00355 0.01938 0.02291 0.00354 D2 -3.13993 -0.00036 -0.00128 -0.01466 -0.01591 3.12734 D3 3.09671 0.00130 0.00721 0.02697 0.03415 3.13087 D4 -0.02386 0.00037 0.00238 -0.00707 -0.00466 -0.02852 D5 1.99755 0.00126 -0.04163 0.16209 0.12051 2.11806 D6 -2.30367 0.00162 -0.03279 0.16051 0.12767 -2.17599 D7 -0.15049 -0.00008 -0.04694 0.14949 0.10260 -0.04790 D8 -1.12393 0.00037 -0.04625 0.12957 0.08334 -1.04060 D9 0.85804 0.00073 -0.03741 0.12798 0.09050 0.94853 D10 3.01121 -0.00097 -0.05156 0.11697 0.06542 3.07663 D11 -2.91718 0.00114 0.01541 0.01741 0.03290 -2.88428 D12 -0.91891 0.00154 0.02210 0.01509 0.03722 -0.88169 D13 1.23123 0.00213 0.02288 0.02516 0.04811 1.27934 D14 1.21898 0.00021 0.01170 0.00886 0.02057 1.23955 D15 -3.06593 0.00061 0.01838 0.00654 0.02489 -3.04104 D16 -0.91579 0.00120 0.01916 0.01661 0.03578 -0.88001 D17 -0.75708 -0.00168 0.00139 -0.00187 -0.00051 -0.75759 D18 1.24119 -0.00128 0.00808 -0.00419 0.00380 1.24500 D19 -2.89185 -0.00069 0.00886 0.00589 0.01470 -2.87716 D20 -2.86210 -0.00279 0.04776 -0.21112 -0.16346 -3.02557 D21 0.26706 -0.00147 0.05764 -0.15829 -0.10056 0.16649 D22 1.27069 0.00012 0.05859 -0.19617 -0.13767 1.13302 D23 -1.88334 0.00144 0.06846 -0.14333 -0.07477 -1.95811 D24 -0.71868 -0.00091 0.04957 -0.19462 -0.14514 -0.86381 D25 2.41048 0.00041 0.05944 -0.14179 -0.08224 2.32825 D26 3.13009 -0.00082 -0.00518 -0.03186 -0.03690 3.09320 D27 -0.03128 -0.00043 -0.00542 -0.01563 -0.02090 -0.05218 D28 -0.02459 0.00059 0.00513 0.02384 0.02883 0.00424 D29 3.09722 0.00098 0.00490 0.04008 0.04483 -3.14114 Item Value Threshold Converged? Maximum Force 0.006970 0.000450 NO RMS Force 0.001994 0.000300 NO Maximum Displacement 0.254999 0.001800 NO RMS Displacement 0.075959 0.001200 NO Predicted change in Energy=-1.216584D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.640248 2.732851 -1.449945 2 1 0 -0.784314 3.794379 -1.524315 3 1 0 -1.318414 2.131001 -2.021441 4 6 0 0.319730 2.215754 -0.714298 5 1 0 0.974085 2.877689 -0.171455 6 6 0 0.619030 0.748104 -0.510880 7 1 0 1.638298 0.549865 -0.837510 8 1 0 0.614053 0.546781 0.558495 9 6 0 -0.342101 -0.243791 -1.193576 10 1 0 -0.177392 -1.230039 -0.760185 11 1 0 -1.364310 0.024794 -0.942994 12 6 0 -0.224068 -0.377838 -2.697258 13 1 0 -0.989598 -0.995332 -3.139522 14 6 0 0.711664 0.119340 -3.475243 15 1 0 0.724976 -0.073061 -4.531805 16 1 0 1.507616 0.741826 -3.112894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073838 0.000000 3 H 1.071793 1.816376 0.000000 4 C 1.315342 2.089761 2.097456 0.000000 5 H 2.064361 2.400525 3.039004 1.077505 0.000000 6 C 2.531174 3.503743 2.819200 1.511607 2.185499 7 H 3.214385 4.107021 3.555817 2.128141 2.510691 8 H 3.222732 4.103708 3.591692 2.119457 2.468923 9 C 3.002501 4.075752 2.697812 2.591735 3.538462 10 H 4.049012 5.118302 3.766867 3.481770 4.306498 11 H 2.848655 3.857991 2.366699 2.772832 3.768603 12 C 3.377185 4.370018 2.819326 3.309768 4.291119 13 H 4.108049 5.058890 3.336493 4.231682 5.259826 14 C 3.572105 4.421535 3.206484 3.488750 4.311886 15 H 4.385754 5.126407 3.916026 4.469481 5.270828 16 H 3.367922 4.134562 3.332795 3.055618 3.674048 6 7 8 9 10 6 C 0.000000 7 H 1.088528 0.000000 8 H 1.088173 1.731450 0.000000 9 C 1.540682 2.163020 2.146856 0.000000 10 H 2.146972 2.543770 2.349977 1.089790 0.000000 11 H 2.154886 3.049997 2.537884 1.086204 1.736893 12 C 2.599770 2.790646 3.486731 1.514252 2.116760 13 H 3.540764 3.820044 4.315686 2.184210 2.525077 14 C 3.031727 2.828717 4.057496 2.539348 3.159554 15 H 4.105286 3.856165 5.129100 3.508785 4.046972 16 H 2.749564 2.287203 3.783596 2.841949 3.501820 11 12 13 14 15 11 H 0.000000 12 C 2.130659 0.000000 13 H 2.450675 1.078394 0.000000 14 C 3.275804 1.314550 2.061431 0.000000 15 H 4.153824 2.087855 2.393491 1.074020 0.000000 16 H 3.670226 2.103600 3.042122 1.073464 1.813801 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 1.645650 -1.033027 -0.542875 2 1 0 2.440884 -1.753426 -0.584781 3 1 0 0.859583 -1.166868 -1.259064 4 6 0 1.638946 -0.062169 0.344544 5 1 0 2.455834 0.010443 1.043427 6 6 0 0.595820 1.020812 0.499452 7 1 0 0.180101 0.965700 1.503958 8 1 0 1.098318 1.984602 0.447249 9 6 0 -0.548671 1.016326 -0.531965 10 1 0 -1.064388 1.974491 -0.471986 11 1 0 -0.124535 0.968301 -1.530785 12 6 0 -1.588906 -0.074499 -0.387154 13 1 0 -2.302451 -0.104017 -1.195187 14 6 0 -1.732846 -0.917268 0.611377 15 1 0 -2.536827 -1.629022 0.634629 16 1 0 -1.066469 -0.951249 1.452275 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2936636 2.5672855 2.1697933 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 223.5669718850 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) = -231.687356921 A.U. after 12 cycles Convg = 0.7317D-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 -0.001635729 0.000449550 -0.000761256 2 1 0.000934002 0.000005957 0.000885796 3 1 0.000465927 -0.000555781 -0.000131447 4 6 -0.000605672 0.001626118 0.000840206 5 1 0.000096842 -0.000175235 -0.000470542 6 6 0.003378669 -0.002952541 -0.001238903 7 1 -0.001045373 -0.000097393 0.000045414 8 1 -0.001276802 0.000663880 -0.000442849 9 6 -0.000784493 0.001419813 0.001955185 10 1 0.000100176 0.001010494 -0.000985061 11 1 0.000018104 0.000085280 0.000030296 12 6 -0.000447644 -0.003602518 -0.000102272 13 1 0.000393810 0.000698101 0.000147350 14 6 0.003230321 0.001774548 -0.001206875 15 1 -0.001406609 -0.000334871 0.000294532 16 1 -0.001415529 -0.000015402 0.001140425 ------------------------------------------------------------------- Cartesian Forces: Max 0.003602518 RMS 0.001270785 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001996494 RMS 0.000679061 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 6 DE= -1.25D-03 DEPred=-1.22D-03 R= 1.03D+00 SS= 1.41D+00 RLast= 4.09D-01 DXNew= 1.4270D+00 1.2269D+00 Trust test= 1.03D+00 RLast= 4.09D-01 DXMaxT set to 1.23D+00 ITU= 1 0 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00149 0.00239 0.00989 0.01280 0.01736 Eigenvalues --- 0.02680 0.02693 0.02708 0.02807 0.03515 Eigenvalues --- 0.04705 0.05219 0.05637 0.09858 0.10100 Eigenvalues --- 0.13123 0.13475 0.13872 0.15982 0.16027 Eigenvalues --- 0.16051 0.16087 0.16200 0.21499 0.21989 Eigenvalues --- 0.22890 0.26954 0.28391 0.29848 0.36136 Eigenvalues --- 0.36988 0.37184 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37233 0.37374 0.37406 0.53940 Eigenvalues --- 0.57441 1.09729 RFO step: Lambda=-6.57671235D-04 EMin= 1.49336704D-03 Quartic linear search produced a step of 0.23078. Iteration 1 RMS(Cart)= 0.08195406 RMS(Int)= 0.00465568 Iteration 2 RMS(Cart)= 0.00723086 RMS(Int)= 0.00009588 Iteration 3 RMS(Cart)= 0.00002883 RMS(Int)= 0.00009456 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009456 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02926 -0.00018 -0.00045 -0.00024 -0.00069 2.02857 R2 2.02540 0.00009 0.00034 0.00003 0.00037 2.02576 R3 2.48564 0.00014 0.00146 -0.00290 -0.00144 2.48419 R4 2.03619 -0.00029 -0.00064 -0.00034 -0.00099 2.03520 R5 2.85652 0.00141 0.00034 0.00463 0.00496 2.86149 R6 2.05702 -0.00097 -0.00085 -0.00183 -0.00268 2.05434 R7 2.05635 -0.00055 -0.00158 -0.00037 -0.00195 2.05439 R8 2.91147 -0.00104 -0.00041 -0.00366 -0.00407 2.90740 R9 2.05940 -0.00129 -0.00175 -0.00258 -0.00434 2.05507 R10 2.05263 0.00001 -0.00018 0.00116 0.00099 2.05362 R11 2.86152 -0.00011 0.00309 -0.00203 0.00106 2.86258 R12 2.03787 -0.00074 -0.00082 -0.00178 -0.00260 2.03527 R13 2.48414 0.00069 0.00225 -0.00174 0.00050 2.48464 R14 2.02960 -0.00025 -0.00027 -0.00050 -0.00077 2.02883 R15 2.02855 -0.00067 -0.00090 -0.00194 -0.00284 2.02571 A1 2.01893 0.00128 0.00281 0.00673 0.00952 2.02845 A2 2.12383 -0.00129 -0.00210 -0.00886 -0.01097 2.11286 A3 2.14035 0.00000 -0.00068 0.00200 0.00131 2.14166 A4 2.07542 -0.00029 0.00088 -0.00294 -0.00211 2.07331 A5 2.21613 0.00060 -0.00321 0.00980 0.00654 2.22267 A6 1.99152 -0.00032 0.00235 -0.00674 -0.00444 1.98708 A7 1.89847 0.00022 0.00141 0.00769 0.00905 1.90752 A8 1.88701 -0.00073 -0.00399 -0.01441 -0.01849 1.86852 A9 2.02855 0.00069 -0.00308 0.00816 0.00494 2.03349 A10 1.83949 0.00057 0.00254 0.00639 0.00901 1.84850 A11 1.91127 -0.00038 0.00391 0.00214 0.00597 1.91723 A12 1.88967 -0.00037 -0.00025 -0.01034 -0.01073 1.87894 A13 1.88823 0.00003 -0.00396 -0.00719 -0.01123 1.87700 A14 1.90251 0.00058 0.00390 0.00869 0.01257 1.91508 A15 2.03575 -0.00087 -0.00200 0.00041 -0.00171 2.03404 A16 1.84862 0.00003 0.00087 0.00149 0.00245 1.85108 A17 1.87865 -0.00010 0.00084 -0.01104 -0.01034 1.86831 A18 1.90110 0.00039 0.00056 0.00733 0.00783 1.90893 A19 1.98516 0.00106 0.00342 0.00231 0.00539 1.99055 A20 2.22648 -0.00187 -0.00232 -0.00435 -0.00700 2.21948 A21 2.07050 0.00083 -0.00133 0.00428 0.00261 2.07310 A22 2.12149 -0.00080 -0.00150 -0.00498 -0.00667 2.11482 A23 2.14999 -0.00120 -0.00197 -0.00674 -0.00891 2.14108 A24 2.01170 0.00200 0.00351 0.01160 0.01491 2.02661 D1 0.00354 -0.00013 0.00529 -0.00844 -0.00316 0.00038 D2 3.12734 -0.00006 -0.00367 -0.00006 -0.00373 3.12362 D3 3.13087 -0.00036 0.00788 -0.01987 -0.01200 3.11887 D4 -0.02852 -0.00028 -0.00108 -0.01149 -0.01256 -0.04108 D5 2.11806 -0.00005 0.02781 0.02112 0.04899 2.16705 D6 -2.17599 0.00035 0.02946 0.02507 0.05447 -2.12152 D7 -0.04790 -0.00023 0.02368 0.00584 0.02955 -0.01835 D8 -1.04060 0.00002 0.01923 0.02919 0.04847 -0.99213 D9 0.94853 0.00042 0.02089 0.03314 0.05394 1.00248 D10 3.07663 -0.00016 0.01510 0.01391 0.02902 3.10565 D11 -2.88428 0.00004 0.00759 0.01285 0.02050 -2.86378 D12 -0.88169 0.00040 0.00859 0.01532 0.02387 -0.85782 D13 1.27934 0.00076 0.01110 0.03276 0.04384 1.32318 D14 1.23955 -0.00045 0.00475 -0.00543 -0.00064 1.23892 D15 -3.04104 -0.00009 0.00574 -0.00296 0.00274 -3.03830 D16 -0.88001 0.00026 0.00826 0.01448 0.02271 -0.85731 D17 -0.75759 -0.00073 -0.00012 -0.00853 -0.00858 -0.76617 D18 1.24500 -0.00037 0.00088 -0.00606 -0.00521 1.23979 D19 -2.87716 -0.00002 0.00339 0.01137 0.01476 -2.86240 D20 -3.02557 -0.00044 -0.03772 -0.11539 -0.15312 3.10450 D21 0.16649 -0.00106 -0.02321 -0.16908 -0.19226 -0.02577 D22 1.13302 0.00020 -0.03177 -0.09756 -0.12938 1.00364 D23 -1.95811 -0.00043 -0.01726 -0.15126 -0.16852 -2.12663 D24 -0.86381 0.00001 -0.03350 -0.09726 -0.13077 -0.99458 D25 2.32825 -0.00061 -0.01898 -0.15096 -0.16990 2.15834 D26 3.09320 0.00074 -0.00851 0.04422 0.03573 3.12893 D27 -0.05218 -0.00019 -0.00482 0.00334 -0.00145 -0.05363 D28 0.00424 0.00008 0.00665 -0.01172 -0.00510 -0.00086 D29 -3.14114 -0.00084 0.01035 -0.05260 -0.04228 3.09976 Item Value Threshold Converged? Maximum Force 0.001996 0.000450 NO RMS Force 0.000679 0.000300 NO Maximum Displacement 0.326008 0.001800 NO RMS Displacement 0.081821 0.001200 NO Predicted change in Energy=-4.204839D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.614382 2.747020 -1.448510 2 1 0 -0.721102 3.812919 -1.517889 3 1 0 -1.315562 2.163174 -2.011207 4 6 0 0.344200 2.206798 -0.729209 5 1 0 1.027173 2.854060 -0.205289 6 6 0 0.612164 0.731925 -0.515088 7 1 0 1.633567 0.505808 -0.810756 8 1 0 0.565027 0.551428 0.555926 9 6 0 -0.358164 -0.248384 -1.196651 10 1 0 -0.219771 -1.222263 -0.732913 11 1 0 -1.383322 0.042861 -0.984045 12 6 0 -0.189465 -0.439568 -2.689852 13 1 0 -0.864821 -1.160382 -3.119137 14 6 0 0.678404 0.160398 -3.474445 15 1 0 0.721570 -0.057812 -4.524761 16 1 0 1.353491 0.914342 -3.120999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073473 0.000000 3 H 1.071987 1.821649 0.000000 4 C 1.314578 2.082429 2.097673 0.000000 5 H 2.061980 2.387215 3.037610 1.076983 0.000000 6 C 2.536986 3.503674 2.828952 1.514233 2.184414 7 H 3.237752 4.120860 3.589611 2.135997 2.499719 8 H 3.198342 4.073348 3.567143 2.107270 2.468834 9 C 3.016873 4.090122 2.719508 2.596100 3.539367 10 H 4.052530 5.120603 3.781001 3.475131 4.295307 11 H 2.849468 3.864824 2.356985 2.780629 3.784150 12 C 3.446132 4.442948 2.915977 3.336491 4.301308 13 H 4.256936 5.226698 3.532237 4.302487 5.309039 14 C 3.530768 4.373516 3.182464 3.440315 4.250275 15 H 4.372090 5.109319 3.924364 4.435886 5.218259 16 H 3.166773 3.908407 3.148819 2.899960 3.517151 6 7 8 9 10 6 C 0.000000 7 H 1.087112 0.000000 8 H 1.087139 1.735419 0.000000 9 C 1.538529 2.164419 2.136236 0.000000 10 H 2.135044 2.535182 2.328732 1.087495 0.000000 11 H 2.162567 3.057118 2.534998 1.086727 1.737083 12 C 2.597037 2.783555 3.476550 1.514813 2.107875 13 H 3.541664 3.787711 4.298935 2.187326 2.472647 14 C 3.014768 2.850769 4.050882 2.535729 3.199135 15 H 4.088170 3.865649 5.119478 3.504063 4.076786 16 H 2.715439 2.362745 3.777983 2.825740 3.569760 11 12 13 14 15 11 H 0.000000 12 C 2.137243 0.000000 13 H 2.505046 1.077016 0.000000 14 C 3.235216 1.314816 2.062097 0.000000 15 H 4.120361 2.083894 2.389158 1.073612 0.000000 16 H 3.579971 2.097540 3.037333 1.071961 1.820702 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 1.671620 -0.992427 -0.572840 2 1 0 2.484061 -1.693061 -0.610218 3 1 0 0.898864 -1.123784 -1.304106 4 6 0 1.631357 -0.048800 0.341524 5 1 0 2.432109 0.012661 1.059097 6 6 0 0.572946 1.020588 0.512049 7 1 0 0.168752 0.968429 1.519879 8 1 0 1.076407 1.981588 0.442219 9 6 0 -0.575277 1.019854 -0.511989 10 1 0 -1.078242 1.981448 -0.441229 11 1 0 -0.169051 0.966423 -1.518518 12 6 0 -1.634729 -0.049135 -0.340282 13 1 0 -2.437430 0.009472 -1.055964 14 6 0 -1.668231 -0.994928 0.572458 15 1 0 -2.476784 -1.700108 0.612527 16 1 0 -0.884802 -1.133976 1.290792 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3034577 2.5838668 2.1587217 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 223.6590104527 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) = -231.687647774 A.U. after 12 cycles Convg = 0.6203D-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 -0.000922332 0.000506152 -0.001257424 2 1 -0.000310730 0.000086174 0.000120483 3 1 -0.000011750 -0.000235164 0.000118255 4 6 0.001884530 -0.000371964 0.000303810 5 1 0.000022233 0.000185601 0.000210967 6 6 -0.000870029 0.000812806 0.000838551 7 1 -0.000850281 -0.000112732 -0.000674114 8 1 0.000329673 -0.000148841 0.000641887 9 6 0.001347266 -0.001579969 -0.000438221 10 1 -0.000658437 -0.000409258 0.000209489 11 1 0.000480150 0.000428792 -0.000161982 12 6 -0.001503971 0.000539572 0.000441019 13 1 0.000292321 -0.000638412 0.000293867 14 6 -0.000118502 0.002041769 -0.001240834 15 1 0.000289714 -0.000455678 0.000084403 16 1 0.000600146 -0.000648850 0.000509843 ------------------------------------------------------------------- Cartesian Forces: Max 0.002041769 RMS 0.000743997 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001611882 RMS 0.000483146 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 6 7 DE= -2.91D-04 DEPred=-4.20D-04 R= 6.92D-01 SS= 1.41D+00 RLast= 4.16D-01 DXNew= 2.0634D+00 1.2477D+00 Trust test= 6.92D-01 RLast= 4.16D-01 DXMaxT set to 1.25D+00 ITU= 1 1 0 1 1 0 0 Eigenvalues --- 0.00168 0.00234 0.01005 0.01277 0.01896 Eigenvalues --- 0.02666 0.02691 0.02708 0.03405 0.03649 Eigenvalues --- 0.04733 0.05258 0.05655 0.09847 0.10121 Eigenvalues --- 0.12382 0.13335 0.13989 0.15974 0.16004 Eigenvalues --- 0.16040 0.16068 0.16241 0.21420 0.22039 Eigenvalues --- 0.22534 0.26980 0.28452 0.29623 0.36060 Eigenvalues --- 0.36988 0.37193 0.37224 0.37230 0.37230 Eigenvalues --- 0.37230 0.37234 0.37373 0.37593 0.53932 Eigenvalues --- 0.57669 1.10198 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-3.82091984D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.79443 0.20557 Iteration 1 RMS(Cart)= 0.00906542 RMS(Int)= 0.00006718 Iteration 2 RMS(Cart)= 0.00008085 RMS(Int)= 0.00002210 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002210 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02857 0.00011 0.00014 0.00007 0.00021 2.02878 R2 2.02576 0.00007 -0.00008 -0.00002 -0.00009 2.02567 R3 2.48419 0.00161 0.00030 0.00149 0.00178 2.48597 R4 2.03520 0.00023 0.00020 0.00020 0.00040 2.03560 R5 2.86149 0.00012 -0.00102 0.00271 0.00169 2.86318 R6 2.05434 -0.00059 0.00055 -0.00222 -0.00167 2.05268 R7 2.05439 0.00064 0.00040 0.00107 0.00147 2.05587 R8 2.90740 0.00013 0.00084 -0.00032 0.00052 2.90791 R9 2.05507 0.00037 0.00089 -0.00030 0.00059 2.05566 R10 2.05362 -0.00037 -0.00020 -0.00054 -0.00075 2.05287 R11 2.86258 -0.00024 -0.00022 -0.00040 -0.00062 2.86196 R12 2.03527 0.00013 0.00054 -0.00047 0.00006 2.03533 R13 2.48464 0.00132 -0.00010 0.00150 0.00140 2.48604 R14 2.02883 0.00002 0.00016 -0.00019 -0.00003 2.02881 R15 2.02571 0.00009 0.00058 -0.00073 -0.00014 2.02557 A1 2.02845 0.00005 -0.00196 0.00273 0.00077 2.02922 A2 2.11286 0.00038 0.00225 -0.00140 0.00085 2.11371 A3 2.14166 -0.00042 -0.00027 -0.00123 -0.00150 2.14016 A4 2.07331 0.00050 0.00043 0.00005 0.00048 2.07378 A5 2.22267 -0.00113 -0.00134 -0.00032 -0.00167 2.22101 A6 1.98708 0.00063 0.00091 0.00018 0.00109 1.98817 A7 1.90752 0.00025 -0.00186 -0.00029 -0.00215 1.90537 A8 1.86852 0.00029 0.00380 -0.00041 0.00338 1.87191 A9 2.03349 -0.00046 -0.00102 0.00174 0.00072 2.03421 A10 1.84850 0.00009 -0.00185 0.00392 0.00207 1.85056 A11 1.91723 -0.00056 -0.00123 -0.00681 -0.00802 1.90921 A12 1.87894 0.00047 0.00221 0.00242 0.00463 1.88357 A13 1.87700 0.00076 0.00231 0.00558 0.00790 1.88490 A14 1.91508 -0.00023 -0.00258 -0.00342 -0.00601 1.90907 A15 2.03404 -0.00084 0.00035 -0.00203 -0.00168 2.03236 A16 1.85108 -0.00016 -0.00050 -0.00003 -0.00053 1.85055 A17 1.86831 0.00035 0.00212 0.00189 0.00402 1.87233 A18 1.90893 0.00021 -0.00161 -0.00151 -0.00313 1.90580 A19 1.99055 0.00003 -0.00111 0.00058 -0.00051 1.99004 A20 2.21948 -0.00056 0.00144 -0.00323 -0.00179 2.21769 A21 2.07310 0.00053 -0.00054 0.00258 0.00206 2.07516 A22 2.11482 0.00009 0.00137 -0.00140 -0.00013 2.11468 A23 2.14108 -0.00033 0.00183 -0.00363 -0.00190 2.13918 A24 2.02661 0.00028 -0.00307 0.00585 0.00268 2.02929 D1 0.00038 -0.00018 0.00065 -0.00538 -0.00473 -0.00435 D2 3.12362 -0.00031 0.00077 -0.01165 -0.01088 3.11273 D3 3.11887 0.00015 0.00247 0.00029 0.00275 3.12162 D4 -0.04108 0.00003 0.00258 -0.00599 -0.00340 -0.04448 D5 2.16705 -0.00042 -0.01007 0.00044 -0.00963 2.15742 D6 -2.12152 -0.00004 -0.01120 0.00467 -0.00652 -2.12805 D7 -0.01835 0.00049 -0.00607 0.00861 0.00254 -0.01581 D8 -0.99213 -0.00054 -0.00996 -0.00557 -0.01554 -1.00767 D9 1.00248 -0.00016 -0.01109 -0.00134 -0.01242 0.99005 D10 3.10565 0.00037 -0.00597 0.00260 -0.00336 3.10229 D11 -2.86378 -0.00020 -0.00421 0.01471 0.01050 -2.85329 D12 -0.85782 -0.00011 -0.00491 0.01594 0.01103 -0.84679 D13 1.32318 -0.00068 -0.00901 0.00934 0.00034 1.32351 D14 1.23892 0.00030 0.00013 0.01959 0.01972 1.25863 D15 -3.03830 0.00040 -0.00056 0.02082 0.02024 -3.01806 D16 -0.85731 -0.00017 -0.00467 0.01422 0.00956 -0.84775 D17 -0.76617 0.00023 0.00176 0.01716 0.01893 -0.74724 D18 1.23979 0.00032 0.00107 0.01839 0.01946 1.25925 D19 -2.86240 -0.00025 -0.00303 0.01180 0.00877 -2.85363 D20 3.10450 0.00030 0.03148 -0.04541 -0.01394 3.09056 D21 -0.02577 0.00063 0.03952 -0.03815 0.00136 -0.02440 D22 1.00364 -0.00039 0.02660 -0.05274 -0.02614 0.97750 D23 -2.12663 -0.00007 0.03464 -0.04548 -0.01084 -2.13747 D24 -0.99458 -0.00049 0.02688 -0.05295 -0.02607 -1.02065 D25 2.15834 -0.00016 0.03493 -0.04569 -0.01077 2.14758 D26 3.12893 -0.00064 -0.00735 -0.01220 -0.01955 3.10938 D27 -0.05363 0.00065 0.00030 0.01266 0.01295 -0.04068 D28 -0.00086 -0.00029 0.00105 -0.00462 -0.00357 -0.00443 D29 3.09976 0.00100 0.00869 0.02024 0.02893 3.12869 Item Value Threshold Converged? Maximum Force 0.001612 0.000450 NO RMS Force 0.000483 0.000300 NO Maximum Displacement 0.032850 0.001800 NO RMS Displacement 0.009080 0.001200 NO Predicted change in Energy=-7.035637D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.617249 2.748360 -1.446132 2 1 0 -0.731123 3.814073 -1.508386 3 1 0 -1.318516 2.162800 -2.006841 4 6 0 0.345568 2.208379 -0.730591 5 1 0 1.027949 2.855750 -0.205601 6 6 0 0.612850 0.732251 -0.517948 7 1 0 1.628835 0.505426 -0.828140 8 1 0 0.578041 0.549171 0.553891 9 6 0 -0.359615 -0.247756 -1.197513 10 1 0 -0.234044 -1.222879 -0.732011 11 1 0 -1.381636 0.055178 -0.988187 12 6 0 -0.192386 -0.437300 -2.690756 13 1 0 -0.859306 -1.167510 -3.117423 14 6 0 0.677142 0.163825 -3.473862 15 1 0 0.732464 -0.064968 -4.521338 16 1 0 1.360032 0.907524 -3.113990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073587 0.000000 3 H 1.071938 1.822139 0.000000 4 C 1.315521 2.083863 2.097634 0.000000 5 H 2.063281 2.389554 3.038181 1.077194 0.000000 6 C 2.537590 3.504976 2.827268 1.515127 2.186119 7 H 3.233814 4.120592 3.580936 2.134558 2.504524 8 H 3.203942 4.077558 3.571845 2.111139 2.469727 9 C 3.017432 4.090613 2.717588 2.597672 3.541324 10 H 4.053091 5.120618 3.776783 3.479868 4.301738 11 H 2.836764 3.850074 2.341732 2.772340 3.776473 12 C 3.446450 4.445493 2.914863 3.336354 4.302254 13 H 4.264486 5.236564 3.540513 4.306428 5.312915 14 C 3.530858 4.378427 3.182877 3.437395 4.248654 15 H 4.381030 5.125127 3.936008 4.437066 5.219530 16 H 3.174912 3.924146 3.158499 2.898612 3.516332 6 7 8 9 10 6 C 0.000000 7 H 1.086230 0.000000 8 H 1.087919 1.736689 0.000000 9 C 1.538801 2.158160 2.140492 0.000000 10 H 2.141398 2.542951 2.335206 1.087807 0.000000 11 H 2.158130 3.048160 2.542119 1.086331 1.736670 12 C 2.595640 2.770364 3.477703 1.514485 2.110818 13 H 3.540283 3.772318 4.300175 2.186708 2.466619 14 C 3.010759 2.832359 4.047358 2.534961 3.204833 15 H 4.083748 3.842986 5.114583 3.503406 4.078467 16 H 2.707108 2.336460 3.767396 2.822187 3.571207 11 12 13 14 15 11 H 0.000000 12 C 2.134383 0.000000 13 H 2.510267 1.077049 0.000000 14 C 3.229389 1.315555 2.064019 0.000000 15 H 4.119103 2.084468 2.391716 1.073597 0.000000 16 H 3.572433 2.097064 3.038296 1.071884 1.822145 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 1.675047 -0.988550 -0.574199 2 1 0 2.492750 -1.682806 -0.618460 3 1 0 0.902734 -1.117963 -1.306206 4 6 0 1.630898 -0.048150 0.344657 5 1 0 2.431883 0.014775 1.062159 6 6 0 0.569338 1.019564 0.514034 7 1 0 0.155510 0.955271 1.516285 8 1 0 1.069654 1.983922 0.456895 9 6 0 -0.576693 1.019136 -0.512866 10 1 0 -1.080112 1.981712 -0.455074 11 1 0 -0.162563 0.956925 -1.515233 12 6 0 -1.633721 -0.052154 -0.343463 13 1 0 -2.442336 0.013869 -1.051854 14 6 0 -1.665014 -0.997645 0.570732 15 1 0 -2.480098 -1.694544 0.621528 16 1 0 -0.886548 -1.124367 1.296589 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3068839 2.5822217 2.1604998 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 223.6605580220 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) = -231.687704666 A.U. after 9 cycles Convg = 0.7775D-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 -0.000253357 0.000004774 -0.000159054 2 1 0.000033805 -0.000025135 -0.000224188 3 1 -0.000046230 -0.000109177 0.000009531 4 6 0.000311387 -0.000294676 0.000338220 5 1 -0.000028252 -0.000023345 0.000068960 6 6 0.000092023 0.000127517 0.000224957 7 1 0.000172780 -0.000009002 -0.000010669 8 1 0.000104031 0.000069883 -0.000118484 9 6 -0.000429005 0.000068551 -0.000046268 10 1 -0.000016373 0.000126936 0.000029302 11 1 -0.000167815 -0.000026044 0.000030834 12 6 0.000191999 -0.000202069 0.000198370 13 1 -0.000170788 0.000102242 -0.000042643 14 6 0.000538875 -0.000339059 -0.000195033 15 1 -0.000204910 0.000302977 -0.000052139 16 1 -0.000128170 0.000225627 -0.000051695 ------------------------------------------------------------------- Cartesian Forces: Max 0.000538875 RMS 0.000184921 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000910075 RMS 0.000226511 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 -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 DE= -5.69D-05 DEPred=-7.04D-05 R= 8.09D-01 SS= 1.41D+00 RLast= 7.82D-02 DXNew= 2.0984D+00 2.3453D-01 Trust test= 8.09D-01 RLast= 7.82D-02 DXMaxT set to 1.25D+00 ITU= 1 1 1 0 1 1 0 0 Eigenvalues --- 0.00181 0.00223 0.00995 0.01275 0.01905 Eigenvalues --- 0.02654 0.02695 0.02793 0.03475 0.04473 Eigenvalues --- 0.04727 0.05244 0.05750 0.09840 0.10138 Eigenvalues --- 0.12134 0.13352 0.13832 0.15927 0.15992 Eigenvalues --- 0.16042 0.16077 0.16182 0.21384 0.22049 Eigenvalues --- 0.22667 0.26901 0.28434 0.30023 0.36043 Eigenvalues --- 0.36996 0.37179 0.37221 0.37230 0.37230 Eigenvalues --- 0.37232 0.37234 0.37374 0.37839 0.53908 Eigenvalues --- 0.56077 1.08856 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-5.71479611D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.79621 0.16662 0.03717 Iteration 1 RMS(Cart)= 0.00618981 RMS(Int)= 0.00002577 Iteration 2 RMS(Cart)= 0.00003042 RMS(Int)= 0.00000247 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000247 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02878 -0.00002 -0.00002 -0.00002 -0.00004 2.02874 R2 2.02567 0.00008 0.00001 -0.00008 -0.00008 2.02559 R3 2.48597 0.00034 -0.00031 0.00111 0.00080 2.48678 R4 2.03560 0.00000 -0.00004 -0.00001 -0.00005 2.03555 R5 2.86318 -0.00044 -0.00053 0.00038 -0.00015 2.86303 R6 2.05268 0.00017 0.00044 -0.00054 -0.00010 2.05258 R7 2.05587 -0.00013 -0.00023 -0.00012 -0.00035 2.05552 R8 2.90791 0.00014 0.00005 0.00101 0.00106 2.90897 R9 2.05566 -0.00010 0.00004 -0.00041 -0.00037 2.05529 R10 2.05287 0.00016 0.00012 -0.00002 0.00009 2.05296 R11 2.86196 0.00015 0.00009 0.00128 0.00137 2.86333 R12 2.03533 0.00005 0.00008 -0.00014 -0.00005 2.03527 R13 2.48604 0.00040 -0.00030 0.00127 0.00096 2.48700 R14 2.02881 -0.00002 0.00003 -0.00015 -0.00011 2.02869 R15 2.02557 0.00006 0.00013 -0.00022 -0.00008 2.02549 A1 2.02922 -0.00003 -0.00051 0.00105 0.00054 2.02976 A2 2.11371 0.00020 0.00024 0.00006 0.00030 2.11400 A3 2.14016 -0.00017 0.00026 -0.00112 -0.00087 2.13929 A4 2.07378 0.00039 -0.00002 0.00075 0.00073 2.07452 A5 2.22101 -0.00072 0.00010 -0.00160 -0.00150 2.21950 A6 1.98817 0.00033 -0.00006 0.00087 0.00082 1.98899 A7 1.90537 0.00019 0.00010 0.00034 0.00045 1.90582 A8 1.87191 0.00032 0.00000 -0.00021 -0.00020 1.87170 A9 2.03421 -0.00091 -0.00033 -0.00168 -0.00201 2.03220 A10 1.85056 -0.00015 -0.00076 0.00095 0.00019 1.85075 A11 1.90921 0.00033 0.00141 -0.00095 0.00047 1.90968 A12 1.88357 0.00028 -0.00054 0.00183 0.00129 1.88485 A13 1.88490 0.00000 -0.00119 0.00132 0.00013 1.88503 A14 1.90907 0.00018 0.00076 -0.00106 -0.00030 1.90877 A15 2.03236 -0.00034 0.00041 -0.00070 -0.00029 2.03207 A16 1.85055 -0.00007 0.00002 -0.00020 -0.00019 1.85036 A17 1.87233 0.00024 -0.00044 0.00123 0.00080 1.87314 A18 1.90580 0.00000 0.00035 -0.00048 -0.00013 1.90567 A19 1.99004 -0.00006 -0.00010 0.00051 0.00042 1.99046 A20 2.21769 0.00009 0.00062 -0.00075 -0.00012 2.21757 A21 2.07516 -0.00003 -0.00052 0.00033 -0.00019 2.07497 A22 2.11468 0.00006 0.00028 -0.00043 -0.00014 2.11454 A23 2.13918 -0.00001 0.00072 -0.00132 -0.00059 2.13859 A24 2.02929 -0.00005 -0.00110 0.00171 0.00062 2.02991 D1 -0.00435 0.00013 0.00108 0.00201 0.00309 -0.00126 D2 3.11273 0.00022 0.00236 0.00328 0.00563 3.11837 D3 3.12162 -0.00001 -0.00012 0.00105 0.00093 3.12255 D4 -0.04448 0.00008 0.00116 0.00232 0.00348 -0.04101 D5 2.15742 -0.00015 0.00014 -0.01137 -0.01123 2.14619 D6 -2.12805 -0.00007 -0.00070 -0.01019 -0.01089 -2.13893 D7 -0.01581 -0.00006 -0.00162 -0.00909 -0.01071 -0.02652 D8 -1.00767 -0.00006 0.00137 -0.01015 -0.00879 -1.01646 D9 0.99005 0.00002 0.00053 -0.00898 -0.00845 0.98161 D10 3.10229 0.00003 -0.00039 -0.00787 -0.00827 3.09402 D11 -2.85329 -0.00010 -0.00290 0.00668 0.00377 -2.84951 D12 -0.84679 -0.00009 -0.00313 0.00660 0.00347 -0.84333 D13 1.32351 -0.00019 -0.00170 0.00452 0.00282 1.32634 D14 1.25863 0.00006 -0.00399 0.00830 0.00431 1.26294 D15 -3.01806 0.00008 -0.00423 0.00823 0.00400 -3.01406 D16 -0.84775 -0.00003 -0.00279 0.00615 0.00336 -0.84439 D17 -0.74724 -0.00008 -0.00354 0.00669 0.00315 -0.74409 D18 1.25925 -0.00007 -0.00377 0.00661 0.00284 1.26209 D19 -2.85363 -0.00017 -0.00234 0.00454 0.00220 -2.85143 D20 3.09056 0.00007 0.00853 0.00204 0.01057 3.10113 D21 -0.02440 -0.00014 0.00687 -0.00201 0.00486 -0.01954 D22 0.97750 0.00011 0.01014 -0.00016 0.00998 0.98748 D23 -2.13747 -0.00010 0.00847 -0.00421 0.00427 -2.13320 D24 -1.02065 0.00006 0.01017 -0.00033 0.00984 -1.01080 D25 2.14758 -0.00015 0.00851 -0.00438 0.00413 2.15171 D26 3.10938 0.00043 0.00266 0.00796 0.01061 3.11999 D27 -0.04068 -0.00011 -0.00259 0.00226 -0.00033 -0.04101 D28 -0.00443 0.00021 0.00092 0.00373 0.00465 0.00022 D29 3.12869 -0.00033 -0.00432 -0.00197 -0.00629 3.12240 Item Value Threshold Converged? Maximum Force 0.000910 0.000450 NO RMS Force 0.000227 0.000300 YES Maximum Displacement 0.017770 0.001800 NO RMS Displacement 0.006184 0.001200 NO Predicted change in Energy=-8.794291D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.616960 2.744751 -1.449124 2 1 0 -0.732941 3.810035 -1.514376 3 1 0 -1.312518 2.155897 -2.013406 4 6 0 0.343603 2.208065 -0.727318 5 1 0 1.020569 2.857238 -0.197622 6 6 0 0.615085 0.732449 -0.517013 7 1 0 1.630389 0.507846 -0.830855 8 1 0 0.584095 0.548471 0.554602 9 6 0 -0.358994 -0.247192 -1.196066 10 1 0 -0.234131 -1.222214 -0.730618 11 1 0 -1.380563 0.056764 -0.985761 12 6 0 -0.193216 -0.436008 -2.690299 13 1 0 -0.867658 -1.158107 -3.118871 14 6 0 0.679540 0.161778 -3.473226 15 1 0 0.726799 -0.059062 -4.522741 16 1 0 1.365909 0.901612 -3.112134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073564 0.000000 3 H 1.071897 1.822392 0.000000 4 C 1.315947 2.084398 2.097493 0.000000 5 H 2.064076 2.390912 3.038461 1.077166 0.000000 6 C 2.536952 3.504774 2.825074 1.515049 2.186586 7 H 3.230569 4.117885 3.574241 2.134779 2.508487 8 H 3.206415 4.080815 3.574300 2.110784 2.467136 9 C 3.013686 4.086838 2.711473 2.596469 3.540843 10 H 4.049645 5.117286 3.770954 3.478592 4.301196 11 H 2.832502 3.845242 2.338170 2.769049 3.772168 12 C 3.440538 4.438804 2.903272 3.336553 4.304902 13 H 4.252435 5.222546 3.521728 4.303230 5.312447 14 C 3.528406 4.375155 3.174253 3.440953 4.255748 15 H 4.371976 5.113806 3.919390 4.437560 5.224726 16 H 3.177189 3.926440 3.155060 2.905043 3.526771 6 7 8 9 10 6 C 0.000000 7 H 1.086179 0.000000 8 H 1.087735 1.736626 0.000000 9 C 1.539363 2.158959 2.141806 0.000000 10 H 2.141846 2.545504 2.335938 1.087613 0.000000 11 H 2.158445 3.048492 2.544479 1.086380 1.736431 12 C 2.596500 2.770185 3.478906 1.515211 2.111905 13 H 3.541524 3.775004 4.302835 2.187620 2.471683 14 C 3.011480 2.829488 4.047473 2.535994 3.205016 15 H 4.084706 3.842900 5.115551 3.504440 4.081238 16 H 2.706844 2.330072 3.765752 2.822473 3.569647 11 12 13 14 15 11 H 0.000000 12 C 2.134963 0.000000 13 H 2.507816 1.077020 0.000000 14 C 3.231492 1.316065 2.064337 0.000000 15 H 4.118813 2.084793 2.391871 1.073539 0.000000 16 H 3.574680 2.097151 3.038307 1.071841 1.822407 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 1.668410 -0.993881 -0.572537 2 1 0 2.482647 -1.692113 -0.617573 3 1 0 0.890736 -1.123785 -1.298700 4 6 0 1.632746 -0.048653 0.342334 5 1 0 2.438438 0.016492 1.054305 6 6 0 0.572169 1.019575 0.513915 7 1 0 0.157897 0.953845 1.515834 8 1 0 1.073407 1.983351 0.458559 9 6 0 -0.573274 1.019521 -0.514481 10 1 0 -1.074660 1.983091 -0.459272 11 1 0 -0.157973 0.954658 -1.516249 12 6 0 -1.632404 -0.050584 -0.344239 13 1 0 -2.435292 0.008894 -1.059645 14 6 0 -1.668229 -0.991872 0.574848 15 1 0 -2.479247 -1.693819 0.619605 16 1 0 -0.892459 -1.115250 1.304096 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3036728 2.5842743 2.1621878 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 223.6678400195 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) = -231.687712191 A.U. after 9 cycles Convg = 0.8073D-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 0.000281027 -0.000143479 0.000114762 2 1 -0.000087228 -0.000022840 -0.000055485 3 1 -0.000035209 -0.000013271 -0.000053306 4 6 -0.000013930 -0.000047345 -0.000178809 5 1 0.000003817 -0.000000235 -0.000015104 6 6 -0.000265753 0.000136880 0.000149147 7 1 0.000196748 0.000000026 -0.000002697 8 1 0.000040051 -0.000126066 -0.000062039 9 6 -0.000034424 -0.000034346 -0.000122575 10 1 0.000021377 -0.000029636 0.000029091 11 1 -0.000088878 -0.000022759 -0.000051585 12 6 0.000346458 0.000381460 0.000080362 13 1 -0.000070267 -0.000046755 0.000032631 14 6 -0.000503612 -0.000106156 0.000195335 15 1 0.000122424 -0.000006672 0.000007599 16 1 0.000087400 0.000081193 -0.000067327 ------------------------------------------------------------------- Cartesian Forces: Max 0.000503612 RMS 0.000143052 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000374439 RMS 0.000126785 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 Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 DE= -7.53D-06 DEPred=-8.79D-06 R= 8.56D-01 SS= 1.41D+00 RLast= 3.59D-02 DXNew= 2.0984D+00 1.0784D-01 Trust test= 8.56D-01 RLast= 3.59D-02 DXMaxT set to 1.25D+00 ITU= 1 1 1 1 0 1 1 0 0 Eigenvalues --- 0.00188 0.00205 0.01068 0.01294 0.01908 Eigenvalues --- 0.02674 0.02698 0.02838 0.03553 0.04313 Eigenvalues --- 0.04981 0.05282 0.05801 0.09835 0.10181 Eigenvalues --- 0.12970 0.13337 0.14497 0.15868 0.15990 Eigenvalues --- 0.16058 0.16083 0.16132 0.21539 0.22102 Eigenvalues --- 0.22673 0.26985 0.28135 0.30668 0.36197 Eigenvalues --- 0.36897 0.37200 0.37221 0.37230 0.37230 Eigenvalues --- 0.37233 0.37246 0.37416 0.37787 0.54059 Eigenvalues --- 0.58777 0.95153 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-1.56185813D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.82714 0.13417 0.03795 0.00074 Iteration 1 RMS(Cart)= 0.00455854 RMS(Int)= 0.00001315 Iteration 2 RMS(Cart)= 0.00001792 RMS(Int)= 0.00000105 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000105 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02874 -0.00001 0.00000 0.00003 0.00003 2.02877 R2 2.02559 0.00006 0.00002 -0.00013 -0.00012 2.02547 R3 2.48678 -0.00019 -0.00021 0.00005 -0.00016 2.48662 R4 2.03555 -0.00001 -0.00001 0.00006 0.00005 2.03560 R5 2.86303 -0.00022 -0.00004 -0.00035 -0.00040 2.86263 R6 2.05258 0.00018 0.00008 0.00047 0.00055 2.05313 R7 2.05552 -0.00004 0.00000 0.00000 0.00000 2.05553 R8 2.90897 -0.00011 -0.00020 0.00041 0.00021 2.90918 R9 2.05529 0.00004 0.00004 0.00015 0.00020 2.05549 R10 2.05296 0.00007 0.00001 0.00027 0.00028 2.05324 R11 2.86333 -0.00028 -0.00021 -0.00055 -0.00077 2.86257 R12 2.03527 0.00006 0.00001 0.00024 0.00025 2.03552 R13 2.48700 -0.00029 -0.00022 -0.00012 -0.00034 2.48666 R14 2.02869 0.00000 0.00002 -0.00001 0.00002 2.02871 R15 2.02549 0.00009 0.00002 0.00024 0.00026 2.02574 A1 2.02976 -0.00009 -0.00013 -0.00075 -0.00088 2.02888 A2 2.11400 0.00013 -0.00008 0.00089 0.00081 2.11482 A3 2.13929 -0.00004 0.00021 -0.00013 0.00007 2.13937 A4 2.07452 0.00015 -0.00014 0.00008 -0.00006 2.07445 A5 2.21950 -0.00030 0.00032 -0.00001 0.00031 2.21982 A6 1.98899 0.00015 -0.00018 -0.00006 -0.00024 1.98875 A7 1.90582 -0.00002 0.00000 -0.00036 -0.00036 1.90546 A8 1.87170 0.00031 -0.00008 0.00109 0.00101 1.87271 A9 2.03220 -0.00037 0.00032 -0.00002 0.00029 2.03250 A10 1.85075 -0.00008 -0.00012 -0.00074 -0.00086 1.84990 A11 1.90968 0.00020 0.00022 -0.00036 -0.00013 1.90955 A12 1.88485 -0.00001 -0.00039 0.00034 -0.00005 1.88481 A13 1.88503 -0.00001 -0.00032 0.00023 -0.00009 1.88493 A14 1.90877 0.00019 0.00027 0.00018 0.00045 1.90923 A15 2.03207 -0.00025 0.00012 0.00011 0.00022 2.03229 A16 1.85036 -0.00003 0.00005 -0.00036 -0.00031 1.85005 A17 1.87314 0.00018 -0.00029 0.00029 0.00001 1.87314 A18 1.90567 -0.00006 0.00014 -0.00048 -0.00034 1.90533 A19 1.99046 -0.00011 -0.00006 -0.00091 -0.00096 1.98949 A20 2.21757 0.00009 0.00010 0.00073 0.00082 2.21839 A21 2.07497 0.00002 -0.00005 0.00019 0.00014 2.07512 A22 2.11454 0.00005 0.00004 0.00039 0.00043 2.11496 A23 2.13859 0.00008 0.00018 0.00032 0.00051 2.13909 A24 2.02991 -0.00013 -0.00022 -0.00071 -0.00093 2.02898 D1 -0.00126 -0.00003 -0.00035 0.00039 0.00004 -0.00122 D2 3.11837 0.00001 -0.00055 0.00158 0.00103 3.11939 D3 3.12255 -0.00004 -0.00026 0.00070 0.00044 3.12299 D4 -0.04101 0.00000 -0.00046 0.00189 0.00143 -0.03958 D5 2.14619 -0.00008 0.00228 -0.00472 -0.00244 2.14374 D6 -2.13893 -0.00002 0.00209 -0.00519 -0.00310 -2.14203 D7 -0.02652 -0.00005 0.00173 -0.00392 -0.00219 -0.02871 D8 -1.01646 -0.00005 0.00208 -0.00358 -0.00150 -1.01796 D9 0.98161 0.00002 0.00190 -0.00405 -0.00215 0.97945 D10 3.09402 -0.00001 0.00154 -0.00278 -0.00124 3.09278 D11 -2.84951 -0.00016 -0.00107 0.00218 0.00110 -2.84841 D12 -0.84333 -0.00011 -0.00104 0.00197 0.00092 -0.84240 D13 1.32634 -0.00022 -0.00053 0.00155 0.00101 1.32735 D14 1.26294 -0.00002 -0.00151 0.00298 0.00147 1.26442 D15 -3.01406 0.00004 -0.00148 0.00277 0.00129 -3.01276 D16 -0.84439 -0.00008 -0.00097 0.00235 0.00138 -0.84301 D17 -0.74409 -0.00002 -0.00127 0.00385 0.00258 -0.74151 D18 1.26209 0.00003 -0.00124 0.00364 0.00240 1.26450 D19 -2.85143 -0.00008 -0.00073 0.00322 0.00249 -2.84894 D20 3.10113 -0.00005 -0.00117 -0.00720 -0.00837 3.09276 D21 -0.01954 -0.00009 -0.00075 -0.00784 -0.00859 -0.02813 D22 0.98748 -0.00002 -0.00062 -0.00779 -0.00840 0.97907 D23 -2.13320 -0.00005 -0.00019 -0.00843 -0.00862 -2.14182 D24 -1.01080 -0.00004 -0.00060 -0.00728 -0.00788 -1.01868 D25 2.15171 -0.00007 -0.00017 -0.00792 -0.00809 2.14361 D26 3.11999 -0.00006 -0.00110 0.00040 -0.00070 3.11929 D27 -0.04101 0.00001 -0.00044 0.00000 -0.00045 -0.04145 D28 0.00022 -0.00009 -0.00066 -0.00026 -0.00092 -0.00070 D29 3.12240 -0.00003 0.00000 -0.00066 -0.00066 3.12174 Item Value Threshold Converged? Maximum Force 0.000374 0.000450 YES RMS Force 0.000127 0.000300 YES Maximum Displacement 0.017578 0.001800 NO RMS Displacement 0.004560 0.001200 NO Predicted change in Energy=-1.887948D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.613939 2.745112 -1.450604 2 1 0 -0.729256 3.810428 -1.516737 3 1 0 -1.308898 2.157090 -2.016370 4 6 0 0.344089 2.207430 -0.726326 5 1 0 1.020358 2.855948 -0.194883 6 6 0 0.614465 0.731832 -0.515989 7 1 0 1.630152 0.506922 -0.829384 8 1 0 0.583559 0.546856 0.555460 9 6 0 -0.359437 -0.247563 -1.195897 10 1 0 -0.236051 -1.222397 -0.729417 11 1 0 -1.381388 0.056971 -0.987516 12 6 0 -0.191837 -0.437716 -2.689344 13 1 0 -0.861267 -1.165801 -3.115966 14 6 0 0.676055 0.164688 -3.473838 15 1 0 0.725407 -0.058392 -4.522790 16 1 0 1.356996 0.910913 -3.115226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073578 0.000000 3 H 1.071835 1.821852 0.000000 4 C 1.315864 2.084807 2.097407 0.000000 5 H 2.063988 2.391543 3.038364 1.077194 0.000000 6 C 2.536883 3.504973 2.825214 1.514838 2.186259 7 H 3.229760 4.117331 3.573515 2.134550 2.508458 8 H 3.207900 4.082693 3.576109 2.111357 2.466924 9 C 3.014258 4.087419 2.712381 2.596620 3.540853 10 H 4.050189 5.117856 3.772026 3.478546 4.300836 11 H 2.833643 3.846270 2.339722 2.769470 3.772390 12 C 3.441372 4.439657 2.904090 3.337282 4.305807 13 H 4.257916 5.228558 3.528611 4.306037 5.314857 14 C 3.523655 4.369962 3.167636 3.439741 4.255934 15 H 4.369418 5.110790 3.915214 4.437623 5.226008 16 H 3.165412 3.913413 3.141247 2.900651 3.524895 6 7 8 9 10 6 C 0.000000 7 H 1.086472 0.000000 8 H 1.087737 1.736301 0.000000 9 C 1.539472 2.159176 2.141866 0.000000 10 H 2.141947 2.546223 2.335149 1.087717 0.000000 11 H 2.158982 3.049071 2.545933 1.086530 1.736431 12 C 2.596428 2.769736 3.478415 1.514805 2.111633 13 H 3.541000 3.772749 4.301172 2.186701 2.467735 14 C 3.012361 2.832060 4.048437 2.535983 3.207458 15 H 4.085489 3.844398 5.116158 3.504411 4.082767 16 H 2.709143 2.337284 3.768909 2.823479 3.575038 11 12 13 14 15 11 H 0.000000 12 C 2.134470 0.000000 13 H 2.509182 1.077150 0.000000 14 C 3.229004 1.315886 2.064372 0.000000 15 H 4.117045 2.084886 2.392289 1.073547 0.000000 16 H 3.571430 2.097393 3.038657 1.071978 1.822003 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 1.667154 -0.994327 -0.572404 2 1 0 2.480968 -1.693015 -0.618362 3 1 0 0.888376 -1.125436 -1.297073 4 6 0 1.633178 -0.047463 0.340717 5 1 0 2.440277 0.019005 1.051014 6 6 0 0.572638 1.020322 0.513413 7 1 0 0.159600 0.954172 1.516132 8 1 0 1.072679 1.984737 0.458321 9 6 0 -0.574374 1.020076 -0.513395 10 1 0 -1.075086 1.984114 -0.458208 11 1 0 -0.160951 0.954290 -1.516042 12 6 0 -1.633714 -0.048916 -0.341091 13 1 0 -2.441295 0.016392 -1.050880 14 6 0 -1.665255 -0.995277 0.572671 15 1 0 -2.477589 -1.695563 0.619730 16 1 0 -0.884740 -1.125190 1.295897 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3023562 2.5871361 2.1613475 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 223.6793222763 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) = -231.687714221 A.U. after 9 cycles Convg = 0.4929D-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 0.000080247 -0.000101946 0.000042860 2 1 -0.000002564 -0.000018365 0.000025734 3 1 -0.000042921 -0.000101731 -0.000089909 4 6 0.000118108 0.000067686 -0.000058801 5 1 -0.000007101 0.000006715 -0.000028423 6 6 -0.000076561 -0.000065268 0.000094983 7 1 0.000014841 0.000020327 -0.000044319 8 1 -0.000045484 -0.000012778 -0.000050996 9 6 -0.000081275 -0.000001337 0.000089335 10 1 0.000040650 0.000045964 -0.000019573 11 1 0.000000009 0.000002922 -0.000011083 12 6 0.000115196 0.000102528 0.000005974 13 1 0.000010805 0.000016600 -0.000015559 14 6 -0.000167839 0.000097111 0.000044072 15 1 0.000022461 -0.000031865 0.000000894 16 1 0.000021428 -0.000026565 0.000014811 ------------------------------------------------------------------- Cartesian Forces: Max 0.000167839 RMS 0.000060412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000372861 RMS 0.000100531 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 6 7 8 9 10 DE= -2.03D-06 DEPred=-1.89D-06 R= 1.07D+00 SS= 1.41D+00 RLast= 2.21D-02 DXNew= 2.0984D+00 6.6163D-02 Trust test= 1.07D+00 RLast= 2.21D-02 DXMaxT set to 1.25D+00 ITU= 1 1 1 1 1 0 1 1 0 0 Eigenvalues --- 0.00185 0.00225 0.01066 0.01297 0.01834 Eigenvalues --- 0.02688 0.02796 0.02915 0.03504 0.04497 Eigenvalues --- 0.05099 0.05264 0.05809 0.09896 0.10082 Eigenvalues --- 0.13067 0.13778 0.14580 0.15964 0.16009 Eigenvalues --- 0.16036 0.16085 0.16200 0.21472 0.22195 Eigenvalues --- 0.23204 0.26857 0.28138 0.30501 0.36353 Eigenvalues --- 0.36647 0.37187 0.37218 0.37229 0.37232 Eigenvalues --- 0.37236 0.37242 0.37310 0.37613 0.53863 Eigenvalues --- 0.58561 0.69978 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-9.01848887D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.13753 -0.09155 -0.03768 -0.00943 0.00113 Iteration 1 RMS(Cart)= 0.00243768 RMS(Int)= 0.00000273 Iteration 2 RMS(Cart)= 0.00000377 RMS(Int)= 0.00000032 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02877 -0.00002 0.00000 -0.00005 -0.00005 2.02872 R2 2.02547 0.00013 -0.00002 0.00009 0.00007 2.02555 R3 2.48662 -0.00010 0.00003 -0.00017 -0.00014 2.48648 R4 2.03560 -0.00001 0.00001 -0.00007 -0.00006 2.03554 R5 2.86263 -0.00015 -0.00005 0.00003 -0.00002 2.86261 R6 2.05313 0.00002 0.00006 0.00012 0.00018 2.05331 R7 2.05553 -0.00005 0.00000 -0.00025 -0.00025 2.05528 R8 2.90918 -0.00015 0.00009 -0.00008 0.00001 2.90919 R9 2.05549 -0.00004 0.00002 -0.00020 -0.00018 2.05531 R10 2.05324 0.00000 0.00004 0.00004 0.00007 2.05332 R11 2.86257 -0.00007 -0.00005 -0.00005 -0.00010 2.86247 R12 2.03552 -0.00001 0.00003 -0.00004 0.00000 2.03551 R13 2.48666 -0.00010 0.00001 -0.00018 -0.00017 2.48649 R14 2.02871 0.00001 0.00000 -0.00001 -0.00001 2.02870 R15 2.02574 0.00000 0.00003 -0.00001 0.00003 2.02577 A1 2.02888 0.00003 -0.00010 0.00022 0.00012 2.02900 A2 2.11482 0.00001 0.00015 -0.00019 -0.00004 2.11478 A3 2.13937 -0.00004 -0.00004 -0.00004 -0.00008 2.13929 A4 2.07445 0.00017 0.00003 0.00002 0.00005 2.07451 A5 2.21982 -0.00037 -0.00005 -0.00037 -0.00041 2.21940 A6 1.98875 0.00021 0.00002 0.00035 0.00037 1.98912 A7 1.90546 0.00003 -0.00006 -0.00006 -0.00012 1.90534 A8 1.87271 0.00019 0.00018 0.00029 0.00047 1.87318 A9 2.03250 -0.00035 -0.00005 -0.00034 -0.00039 2.03211 A10 1.84990 -0.00002 -0.00010 0.00038 0.00027 1.85017 A11 1.90955 0.00013 -0.00007 0.00011 0.00004 1.90959 A12 1.88481 0.00004 0.00010 -0.00030 -0.00020 1.88460 A13 1.88493 0.00003 0.00007 -0.00029 -0.00022 1.88471 A14 1.90923 0.00011 -0.00002 0.00034 0.00032 1.90955 A15 2.03229 -0.00027 0.00001 -0.00049 -0.00048 2.03181 A16 1.85005 -0.00002 -0.00006 0.00043 0.00037 1.85042 A17 1.87314 0.00015 0.00008 -0.00011 -0.00003 1.87311 A18 1.90533 0.00002 -0.00009 0.00019 0.00010 1.90543 A19 1.98949 0.00005 -0.00012 0.00025 0.00013 1.98962 A20 2.21839 -0.00006 0.00010 -0.00020 -0.00010 2.21830 A21 2.07512 0.00001 0.00003 -0.00004 -0.00002 2.07510 A22 2.11496 0.00000 0.00006 -0.00006 0.00000 2.11496 A23 2.13909 -0.00001 0.00004 -0.00011 -0.00008 2.13902 A24 2.02898 0.00001 -0.00009 0.00020 0.00010 2.02908 D1 -0.00122 -0.00003 0.00011 -0.00056 -0.00045 -0.00167 D2 3.11939 -0.00001 0.00031 -0.00014 0.00018 3.11957 D3 3.12299 -0.00004 0.00014 -0.00068 -0.00054 3.12246 D4 -0.03958 -0.00003 0.00034 -0.00025 0.00009 -0.03949 D5 2.14374 -0.00008 -0.00099 -0.00389 -0.00488 2.13886 D6 -2.14203 0.00001 -0.00104 -0.00333 -0.00437 -2.14640 D7 -0.02871 -0.00002 -0.00081 -0.00372 -0.00453 -0.03324 D8 -1.01796 -0.00007 -0.00079 -0.00348 -0.00428 -1.02224 D9 0.97945 0.00003 -0.00085 -0.00292 -0.00377 0.97568 D10 3.09278 0.00000 -0.00061 -0.00332 -0.00393 3.08885 D11 -2.84841 -0.00011 0.00039 -0.00076 -0.00037 -2.84879 D12 -0.84240 -0.00006 0.00035 -0.00023 0.00012 -0.84229 D13 1.32735 -0.00015 0.00022 -0.00006 0.00016 1.32751 D14 1.26442 0.00000 0.00057 -0.00051 0.00006 1.26447 D15 -3.01276 0.00006 0.00053 0.00002 0.00055 -3.01221 D16 -0.84301 -0.00003 0.00040 0.00019 0.00059 -0.84242 D17 -0.74151 -0.00007 0.00067 -0.00085 -0.00018 -0.74169 D18 1.26450 -0.00001 0.00063 -0.00031 0.00031 1.26481 D19 -2.84894 -0.00010 0.00050 -0.00015 0.00035 -2.84858 D20 3.09276 0.00000 -0.00061 0.00079 0.00018 3.09294 D21 -0.02813 -0.00003 -0.00073 -0.00008 -0.00081 -0.02894 D22 0.97907 0.00003 -0.00077 0.00158 0.00081 0.97988 D23 -2.14182 0.00000 -0.00089 0.00071 -0.00018 -2.14200 D24 -1.01868 -0.00004 -0.00070 0.00104 0.00034 -1.01834 D25 2.14361 -0.00007 -0.00082 0.00016 -0.00066 2.14296 D26 3.11929 -0.00002 0.00019 -0.00041 -0.00022 3.11907 D27 -0.04145 0.00005 0.00003 0.00111 0.00115 -0.04031 D28 -0.00070 -0.00005 0.00006 -0.00132 -0.00126 -0.00196 D29 3.12174 0.00002 -0.00009 0.00020 0.00011 3.12185 Item Value Threshold Converged? Maximum Force 0.000373 0.000450 YES RMS Force 0.000101 0.000300 YES Maximum Displacement 0.009637 0.001800 NO RMS Displacement 0.002438 0.001200 NO Predicted change in Energy=-7.701020D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.612303 2.743867 -1.452940 2 1 0 -0.728663 3.809055 -1.518905 3 1 0 -1.304509 2.155192 -2.021470 4 6 0 0.343807 2.207022 -0.725651 5 1 0 1.017697 2.856039 -0.191863 6 6 0 0.614905 0.731517 -0.515663 7 1 0 1.630392 0.507044 -0.830342 8 1 0 0.584935 0.545945 0.555577 9 6 0 -0.359533 -0.247725 -1.195031 10 1 0 -0.235266 -1.222608 -0.729108 11 1 0 -1.381476 0.056500 -0.985961 12 6 0 -0.192521 -0.437102 -2.688591 13 1 0 -0.862140 -1.164860 -3.115470 14 6 0 0.674445 0.166400 -3.473112 15 1 0 0.723674 -0.056279 -4.522150 16 1 0 1.355563 0.912315 -3.114147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073553 0.000000 3 H 1.071874 1.821931 0.000000 4 C 1.315788 2.084695 2.097327 0.000000 5 H 2.063927 2.391454 3.038303 1.077163 0.000000 6 C 2.536549 3.504698 2.824616 1.514828 2.186476 7 H 3.228109 4.116131 3.570550 2.134522 2.510144 8 H 3.209109 4.083737 3.577827 2.111602 2.466269 9 C 3.013309 4.086394 2.711087 2.596303 3.540686 10 H 4.049570 5.117114 3.771342 3.478175 4.300454 11 H 2.834014 3.846019 2.341519 2.769315 3.771477 12 C 3.438258 4.436831 2.898544 3.336491 4.306165 13 H 4.254947 5.225579 3.523532 4.305245 5.314969 14 C 3.518545 4.365384 3.158927 3.438314 4.256592 15 H 4.364138 5.105837 3.906089 4.436241 5.226799 16 H 3.160172 3.908951 3.132837 2.899107 3.525898 6 7 8 9 10 6 C 0.000000 7 H 1.086566 0.000000 8 H 1.087607 1.736451 0.000000 9 C 1.539477 2.159278 2.141626 0.000000 10 H 2.141718 2.546100 2.334721 1.087623 0.000000 11 H 2.159252 3.049354 2.546108 1.086568 1.736632 12 C 2.596002 2.769028 3.477850 1.514753 2.111497 13 H 3.540750 3.772240 4.300868 2.186741 2.468002 14 C 3.011546 2.830920 4.047518 2.535797 3.207254 15 H 4.084654 3.843035 5.115196 3.504242 4.082531 16 H 2.708021 2.335710 3.767620 2.823164 3.574499 11 12 13 14 15 11 H 0.000000 12 C 2.134527 0.000000 13 H 2.509231 1.077148 0.000000 14 C 3.228748 1.315796 2.064281 0.000000 15 H 4.116918 2.084798 2.392177 1.073540 0.000000 16 H 3.571131 2.097281 3.038563 1.071992 1.822068 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 1.663928 -0.995981 -0.571753 2 1 0 2.477614 -1.694684 -0.619164 3 1 0 0.882216 -1.128903 -1.292983 4 6 0 1.633460 -0.046946 0.339127 5 1 0 2.443077 0.021099 1.046354 6 6 0 0.573103 1.020812 0.513017 7 1 0 0.160468 0.953838 1.515948 8 1 0 1.072642 1.985346 0.458029 9 6 0 -0.574293 1.020697 -0.513371 10 1 0 -1.075185 1.984483 -0.457262 11 1 0 -0.161546 0.955174 -1.516355 12 6 0 -1.633120 -0.048606 -0.340302 13 1 0 -2.441164 0.016168 -1.049609 14 6 0 -1.663185 -0.995330 0.573005 15 1 0 -2.475342 -1.695755 0.620918 16 1 0 -0.882135 -1.124634 1.295784 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3004510 2.5911046 2.1628582 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 223.7207136997 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) = -231.687715146 A.U. after 9 cycles Convg = 0.2173D-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 -0.000025605 -0.000050080 0.000000282 2 1 -0.000006214 0.000003786 0.000008331 3 1 -0.000032397 -0.000064581 -0.000050460 4 6 0.000160177 0.000014079 -0.000011120 5 1 0.000007030 0.000001935 -0.000003811 6 6 -0.000079607 -0.000036157 0.000026740 7 1 -0.000039125 0.000002624 0.000001783 8 1 -0.000023004 0.000020934 0.000025723 9 6 0.000017329 0.000009514 0.000029806 10 1 0.000003376 -0.000018849 0.000008081 11 1 0.000046892 0.000007980 0.000002820 12 6 -0.000068714 0.000092762 0.000005293 13 1 0.000028586 -0.000013219 -0.000007388 14 6 0.000014168 0.000043171 -0.000004443 15 1 0.000003231 0.000000452 -0.000012028 16 1 -0.000006120 -0.000014349 -0.000019608 ------------------------------------------------------------------- Cartesian Forces: Max 0.000160177 RMS 0.000038155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000249593 RMS 0.000057989 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 6 7 8 9 10 11 DE= -9.26D-07 DEPred=-7.70D-07 R= 1.20D+00 Trust test= 1.20D+00 RLast= 1.09D-02 DXMaxT set to 1.25D+00 ITU= 0 1 1 1 1 1 0 1 1 0 0 Eigenvalues --- 0.00212 0.00271 0.01063 0.01292 0.01958 Eigenvalues --- 0.02702 0.02790 0.02929 0.03497 0.04194 Eigenvalues --- 0.05184 0.05291 0.05523 0.09852 0.09995 Eigenvalues --- 0.12921 0.13883 0.14787 0.15847 0.15979 Eigenvalues --- 0.16059 0.16107 0.16244 0.21034 0.22626 Eigenvalues --- 0.23287 0.26001 0.28620 0.31127 0.35726 Eigenvalues --- 0.36474 0.37178 0.37215 0.37229 0.37231 Eigenvalues --- 0.37236 0.37294 0.37415 0.38137 0.43813 Eigenvalues --- 0.54396 0.60400 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-4.19722984D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.18689 0.00796 -0.14749 -0.03197 -0.01540 Iteration 1 RMS(Cart)= 0.00152470 RMS(Int)= 0.00000069 Iteration 2 RMS(Cart)= 0.00000097 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02872 0.00000 0.00000 0.00001 0.00001 2.02873 R2 2.02555 0.00008 -0.00001 0.00012 0.00011 2.02566 R3 2.48648 0.00002 0.00001 -0.00002 -0.00001 2.48647 R4 2.03554 0.00000 0.00000 -0.00001 0.00000 2.03554 R5 2.86261 -0.00010 -0.00006 -0.00013 -0.00019 2.86242 R6 2.05331 -0.00004 0.00011 0.00001 0.00012 2.05343 R7 2.05528 0.00002 -0.00004 -0.00001 -0.00005 2.05523 R8 2.90919 -0.00009 0.00010 -0.00017 -0.00007 2.90911 R9 2.05531 0.00002 0.00000 0.00002 0.00001 2.05532 R10 2.05332 -0.00004 0.00006 -0.00006 0.00001 2.05332 R11 2.86247 0.00002 -0.00011 0.00001 -0.00011 2.86236 R12 2.03551 -0.00001 0.00005 0.00001 0.00005 2.03557 R13 2.48649 0.00004 -0.00003 -0.00002 -0.00005 2.48645 R14 2.02870 0.00001 0.00000 0.00003 0.00003 2.02872 R15 2.02577 -0.00002 0.00005 -0.00003 0.00002 2.02579 A1 2.02900 0.00002 -0.00011 -0.00001 -0.00012 2.02887 A2 2.11478 0.00001 0.00018 0.00001 0.00019 2.11497 A3 2.13929 -0.00003 -0.00006 0.00000 -0.00007 2.13922 A4 2.07451 0.00013 0.00004 0.00018 0.00022 2.07472 A5 2.21940 -0.00025 -0.00011 -0.00044 -0.00055 2.21885 A6 1.98912 0.00012 0.00008 0.00026 0.00033 1.98945 A7 1.90534 0.00004 -0.00010 0.00001 -0.00009 1.90524 A8 1.87318 0.00008 0.00033 0.00013 0.00046 1.87364 A9 2.03211 -0.00020 -0.00010 -0.00020 -0.00030 2.03181 A10 1.85017 -0.00001 -0.00008 0.00015 0.00007 1.85024 A11 1.90959 0.00005 -0.00012 -0.00016 -0.00028 1.90930 A12 1.88460 0.00006 0.00008 0.00012 0.00020 1.88481 A13 1.88471 0.00002 0.00007 0.00008 0.00015 1.88486 A14 1.90955 0.00001 0.00004 -0.00023 -0.00019 1.90936 A15 2.03181 -0.00008 -0.00009 0.00004 -0.00005 2.03176 A16 1.85042 0.00000 -0.00001 0.00010 0.00010 1.85052 A17 1.87311 0.00007 0.00010 0.00002 0.00012 1.87323 A18 1.90543 0.00000 -0.00010 0.00001 -0.00010 1.90534 A19 1.98962 0.00001 -0.00015 -0.00003 -0.00019 1.98943 A20 2.21830 0.00002 0.00011 0.00020 0.00031 2.21860 A21 2.07510 -0.00003 0.00005 -0.00017 -0.00012 2.07499 A22 2.11496 0.00000 0.00007 -0.00001 0.00006 2.11502 A23 2.13902 0.00002 0.00003 0.00014 0.00017 2.13918 A24 2.02908 -0.00001 -0.00009 -0.00014 -0.00023 2.02885 D1 -0.00167 -0.00001 0.00000 0.00000 0.00000 -0.00167 D2 3.11957 -0.00001 0.00033 -0.00050 -0.00016 3.11940 D3 3.12246 -0.00001 0.00007 -0.00013 -0.00006 3.12240 D4 -0.03949 -0.00002 0.00041 -0.00063 -0.00022 -0.03971 D5 2.13886 -0.00003 -0.00207 0.00272 0.00065 2.13952 D6 -2.14640 0.00001 -0.00204 0.00296 0.00093 -2.14548 D7 -0.03324 0.00002 -0.00174 0.00308 0.00134 -0.03189 D8 -1.02224 -0.00004 -0.00175 0.00224 0.00050 -1.02174 D9 0.97568 0.00001 -0.00172 0.00249 0.00077 0.97645 D10 3.08885 0.00002 -0.00142 0.00261 0.00119 3.09004 D11 -2.84879 -0.00005 0.00049 -0.00170 -0.00122 -2.85000 D12 -0.84229 -0.00004 0.00054 -0.00166 -0.00112 -0.84341 D13 1.32751 -0.00010 0.00037 -0.00181 -0.00145 1.32606 D14 1.26447 0.00001 0.00081 -0.00143 -0.00062 1.26385 D15 -3.01221 0.00002 0.00086 -0.00138 -0.00053 -3.01274 D16 -0.84242 -0.00003 0.00069 -0.00154 -0.00085 -0.84327 D17 -0.74169 -0.00003 0.00091 -0.00158 -0.00067 -0.74236 D18 1.26481 -0.00002 0.00096 -0.00153 -0.00057 1.26424 D19 -2.84858 -0.00008 0.00079 -0.00169 -0.00090 -2.84948 D20 3.09294 0.00001 -0.00131 -0.00009 -0.00140 3.09154 D21 -0.02894 0.00001 -0.00157 0.00014 -0.00143 -0.03038 D22 0.97988 -0.00001 -0.00142 -0.00023 -0.00165 0.97823 D23 -2.14200 -0.00001 -0.00168 0.00000 -0.00168 -2.14368 D24 -1.01834 -0.00004 -0.00141 -0.00037 -0.00178 -1.02012 D25 2.14296 -0.00004 -0.00167 -0.00013 -0.00180 2.14116 D26 3.11907 0.00000 0.00002 0.00009 0.00011 3.11918 D27 -0.04031 0.00000 0.00031 -0.00042 -0.00011 -0.04042 D28 -0.00196 0.00000 -0.00025 0.00033 0.00008 -0.00187 D29 3.12185 0.00000 0.00004 -0.00018 -0.00014 3.12171 Item Value Threshold Converged? Maximum Force 0.000250 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.005066 0.001800 NO RMS Displacement 0.001524 0.001200 NO Predicted change in Energy=-5.097449D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.611579 2.742628 -1.453844 2 1 0 -0.727975 3.807732 -1.521153 3 1 0 -1.303929 2.153288 -2.021618 4 6 0 0.344583 2.206509 -0.726095 5 1 0 1.018758 2.855874 -0.193095 6 6 0 0.614742 0.731123 -0.514784 7 1 0 1.630300 0.505898 -0.828911 8 1 0 0.584056 0.545930 0.556474 9 6 0 -0.359638 -0.247765 -1.194658 10 1 0 -0.235793 -1.222845 -0.729017 11 1 0 -1.381524 0.056803 -0.985796 12 6 0 -0.192355 -0.436532 -2.688207 13 1 0 -0.861102 -1.165115 -3.115115 14 6 0 0.673650 0.168122 -3.472863 15 1 0 0.722931 -0.054322 -4.521963 16 1 0 1.353881 0.914996 -3.114180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073557 0.000000 3 H 1.071932 1.821914 0.000000 4 C 1.315784 2.084805 2.097332 0.000000 5 H 2.064052 2.391830 3.038420 1.077161 0.000000 6 C 2.536109 3.504453 2.823899 1.514728 2.186614 7 H 3.227929 4.116159 3.570175 2.134413 2.510106 8 H 3.208801 4.083786 3.576960 2.111836 2.467116 9 C 3.012159 4.085257 2.709356 2.595946 3.540576 10 H 4.048650 5.116290 3.769617 3.478119 4.300821 11 H 2.832938 3.844892 2.339700 2.769137 3.771541 12 C 3.436053 4.434262 2.896050 3.335243 4.304917 13 H 4.253532 5.223757 3.521879 4.304525 5.314172 14 C 3.515157 4.361248 3.155601 3.436283 4.254408 15 H 4.360871 5.101514 3.903003 4.434311 5.224543 16 H 3.155945 3.903816 3.129060 2.896487 3.523074 6 7 8 9 10 6 C 0.000000 7 H 1.086628 0.000000 8 H 1.087580 1.736526 0.000000 9 C 1.539437 2.159081 2.141721 0.000000 10 H 2.141797 2.545748 2.335209 1.087630 0.000000 11 H 2.159082 3.049161 2.545848 1.086571 1.736702 12 C 2.595880 2.768976 3.477930 1.514697 2.111540 13 H 3.540559 3.771750 4.300781 2.186585 2.467348 14 C 3.011756 2.831917 4.048002 2.535915 3.207892 15 H 4.084864 3.843930 5.115673 3.504331 4.083018 16 H 2.708689 2.337995 3.768626 2.823602 3.575812 11 12 13 14 15 11 H 0.000000 12 C 2.134410 0.000000 13 H 2.509566 1.077175 0.000000 14 C 3.228256 1.315772 2.064211 0.000000 15 H 4.116498 2.084825 2.392121 1.073555 0.000000 16 H 3.570568 2.097362 3.038588 1.072003 1.821957 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 1.661750 -0.996283 -0.572275 2 1 0 2.474327 -1.696236 -0.620321 3 1 0 0.879584 -1.127750 -1.293365 4 6 0 1.632858 -0.047591 0.339007 5 1 0 2.442625 0.019168 1.046182 6 6 0 0.573836 1.021368 0.512795 7 1 0 0.161396 0.955100 1.515921 8 1 0 1.073981 1.985521 0.457176 9 6 0 -0.574079 1.021303 -0.512952 10 1 0 -1.074966 1.985093 -0.456732 11 1 0 -0.161690 0.955600 -1.516075 12 6 0 -1.632661 -0.048084 -0.339398 13 1 0 -2.441739 0.017669 -1.047477 14 6 0 -1.661692 -0.995931 0.572742 15 1 0 -2.473887 -1.696317 0.620895 16 1 0 -0.879702 -1.126538 1.294284 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2979986 2.5941836 2.1641985 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 223.7498134652 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) = -231.687715732 A.U. after 8 cycles Convg = 0.7302D-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 -0.000067851 -0.000009330 -0.000023785 2 1 0.000010990 0.000005031 0.000015048 3 1 -0.000000972 -0.000027970 -0.000018313 4 6 0.000094377 0.000038021 0.000017077 5 1 0.000000448 -0.000002751 -0.000005299 6 6 0.000044402 -0.000096826 -0.000060717 7 1 -0.000061249 0.000009902 0.000025227 8 1 -0.000034665 0.000037958 0.000039550 9 6 0.000002465 0.000036026 0.000063693 10 1 0.000006458 -0.000004258 0.000003628 11 1 0.000032705 -0.000021001 0.000007545 12 6 -0.000104072 0.000003860 -0.000024471 13 1 0.000035557 -0.000000285 -0.000008479 14 6 0.000066546 0.000082121 -0.000033528 15 1 -0.000010726 -0.000016711 -0.000002187 16 1 -0.000014413 -0.000033788 0.000005012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000104072 RMS 0.000039530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000088719 RMS 0.000026703 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 6 7 8 9 10 11 12 DE= -5.86D-07 DEPred=-5.10D-07 R= 1.15D+00 Trust test= 1.15D+00 RLast= 5.53D-03 DXMaxT set to 1.25D+00 ITU= 0 0 1 1 1 1 1 0 1 1 0 0 Eigenvalues --- 0.00239 0.00256 0.00845 0.01284 0.01932 Eigenvalues --- 0.02687 0.02798 0.02913 0.03607 0.04535 Eigenvalues --- 0.05131 0.05305 0.05375 0.09894 0.10171 Eigenvalues --- 0.13361 0.14404 0.15010 0.15787 0.15965 Eigenvalues --- 0.16046 0.16137 0.16321 0.20824 0.22306 Eigenvalues --- 0.23960 0.24763 0.28712 0.31318 0.35079 Eigenvalues --- 0.36771 0.37192 0.37212 0.37231 0.37231 Eigenvalues --- 0.37266 0.37290 0.37455 0.38904 0.39867 Eigenvalues --- 0.54246 0.61834 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-1.15345647D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.62019 -0.56092 -0.27738 0.16670 0.05141 Iteration 1 RMS(Cart)= 0.00153985 RMS(Int)= 0.00000081 Iteration 2 RMS(Cart)= 0.00000128 RMS(Int)= 0.00000014 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02873 0.00000 0.00000 0.00001 0.00001 2.02874 R2 2.02566 0.00003 0.00010 -0.00008 0.00002 2.02568 R3 2.48647 0.00004 -0.00002 0.00012 0.00010 2.48657 R4 2.03554 0.00000 -0.00001 -0.00001 -0.00003 2.03551 R5 2.86242 0.00000 -0.00002 0.00014 0.00012 2.86254 R6 2.05343 -0.00007 -0.00003 -0.00007 -0.00010 2.05333 R7 2.05523 0.00003 -0.00003 0.00007 0.00004 2.05526 R8 2.90911 -0.00004 -0.00015 0.00004 -0.00010 2.90901 R9 2.05532 0.00001 -0.00003 0.00002 0.00000 2.05532 R10 2.05332 -0.00004 -0.00006 -0.00002 -0.00008 2.05324 R11 2.86236 0.00006 0.00003 0.00009 0.00012 2.86248 R12 2.03557 -0.00002 -0.00002 -0.00001 -0.00003 2.03554 R13 2.48645 0.00006 -0.00001 0.00010 0.00008 2.48653 R14 2.02872 0.00001 0.00002 0.00000 0.00002 2.02874 R15 2.02579 -0.00003 -0.00004 -0.00002 -0.00006 2.02573 A1 2.02887 0.00002 0.00010 0.00000 0.00009 2.02897 A2 2.11497 -0.00001 -0.00008 0.00000 -0.00007 2.11489 A3 2.13922 -0.00001 -0.00002 -0.00001 -0.00002 2.13919 A4 2.07472 0.00004 0.00011 -0.00003 0.00008 2.07481 A5 2.21885 -0.00009 -0.00036 0.00011 -0.00024 2.21861 A6 1.98945 0.00004 0.00024 -0.00008 0.00015 1.98961 A7 1.90524 0.00001 -0.00001 0.00012 0.00011 1.90536 A8 1.87364 0.00000 0.00010 -0.00032 -0.00022 1.87342 A9 2.03181 -0.00006 -0.00017 0.00011 -0.00006 2.03176 A10 1.85024 0.00000 0.00024 -0.00005 0.00019 1.85043 A11 1.90930 0.00002 -0.00017 0.00021 0.00004 1.90935 A12 1.88481 0.00003 0.00006 -0.00011 -0.00005 1.88476 A13 1.88486 0.00000 0.00009 -0.00015 -0.00006 1.88480 A14 1.90936 0.00001 -0.00018 0.00026 0.00008 1.90944 A15 2.03176 -0.00004 -0.00009 0.00003 -0.00007 2.03170 A16 1.85052 -0.00001 0.00016 -0.00015 0.00001 1.85053 A17 1.87323 0.00003 0.00003 -0.00001 0.00002 1.87325 A18 1.90534 0.00000 0.00003 0.00000 0.00003 1.90536 A19 1.98943 0.00003 0.00008 0.00004 0.00012 1.98955 A20 2.21860 -0.00002 0.00001 -0.00005 -0.00004 2.21857 A21 2.07499 -0.00001 -0.00010 0.00000 -0.00009 2.07489 A22 2.11502 -0.00002 -0.00005 -0.00005 -0.00009 2.11493 A23 2.13918 -0.00001 0.00002 -0.00001 0.00001 2.13920 A24 2.02885 0.00002 0.00003 0.00005 0.00009 2.02893 D1 -0.00167 0.00000 -0.00020 0.00028 0.00008 -0.00159 D2 3.11940 -0.00001 -0.00060 0.00029 -0.00031 3.11909 D3 3.12240 -0.00001 -0.00021 0.00001 -0.00020 3.12220 D4 -0.03971 -0.00001 -0.00062 0.00003 -0.00059 -0.04030 D5 2.13952 0.00000 0.00123 0.00081 0.00204 2.14156 D6 -2.14548 0.00001 0.00155 0.00065 0.00220 -2.14327 D7 -0.03189 0.00001 0.00159 0.00034 0.00193 -0.02996 D8 -1.02174 -0.00001 0.00083 0.00083 0.00166 -1.02008 D9 0.97645 0.00000 0.00116 0.00066 0.00182 0.97828 D10 3.09004 0.00000 0.00120 0.00035 0.00155 3.09159 D11 -2.85000 -0.00001 -0.00121 -0.00156 -0.00277 -2.85278 D12 -0.84341 -0.00001 -0.00107 -0.00169 -0.00276 -0.84616 D13 1.32606 -0.00003 -0.00125 -0.00145 -0.00271 1.32336 D14 1.26385 0.00000 -0.00093 -0.00199 -0.00292 1.26093 D15 -3.01274 0.00000 -0.00078 -0.00212 -0.00290 -3.01564 D16 -0.84327 -0.00002 -0.00097 -0.00188 -0.00285 -0.84612 D17 -0.74236 -0.00003 -0.00115 -0.00199 -0.00314 -0.74550 D18 1.26424 -0.00003 -0.00101 -0.00212 -0.00312 1.26111 D19 -2.84948 -0.00005 -0.00119 -0.00188 -0.00307 -2.85255 D20 3.09154 0.00000 0.00042 0.00041 0.00083 3.09237 D21 -0.03038 0.00001 0.00069 0.00085 0.00153 -0.02884 D22 0.97823 -0.00001 0.00034 0.00060 0.00094 0.97918 D23 -2.14368 0.00000 0.00061 0.00104 0.00165 -2.14203 D24 -1.02012 -0.00001 0.00013 0.00078 0.00091 -1.01920 D25 2.14116 0.00000 0.00040 0.00122 0.00161 2.14277 D26 3.11918 -0.00001 -0.00034 -0.00023 -0.00057 3.11862 D27 -0.04042 0.00001 0.00011 -0.00030 -0.00019 -0.04061 D28 -0.00187 0.00000 -0.00006 0.00022 0.00016 -0.00171 D29 3.12171 0.00002 0.00039 0.00015 0.00054 3.12225 Item Value Threshold Converged? Maximum Force 0.000089 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.003884 0.001800 NO RMS Displacement 0.001539 0.001200 NO Predicted change in Energy=-2.615389D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.611356 2.741767 -1.454762 2 1 0 -0.727442 3.806843 -1.523141 3 1 0 -1.304099 2.151961 -2.021597 4 6 0 0.345192 2.206179 -0.727038 5 1 0 1.019898 2.855874 -0.195142 6 6 0 0.614583 0.730812 -0.514160 7 1 0 1.630361 0.504854 -0.826857 8 1 0 0.582356 0.546732 0.557263 9 6 0 -0.359447 -0.248193 -1.194243 10 1 0 -0.234448 -1.223576 -0.729552 11 1 0 -1.381421 0.055292 -0.984460 12 6 0 -0.192905 -0.435451 -2.688128 13 1 0 -0.861832 -1.163542 -3.115554 14 6 0 0.673266 0.169478 -3.472463 15 1 0 0.722262 -0.052267 -4.521734 16 1 0 1.354041 0.915559 -3.113260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073563 0.000000 3 H 1.071944 1.821984 0.000000 4 C 1.315835 2.084813 2.097375 0.000000 5 H 2.064135 2.391886 3.038485 1.077146 0.000000 6 C 2.536060 3.504431 2.823716 1.514792 2.186764 7 H 3.228520 4.116695 3.570913 2.134509 2.509785 8 H 3.208017 4.083133 3.575751 2.111739 2.467730 9 C 3.011841 4.084961 2.708805 2.595908 3.540625 10 H 4.048695 5.116438 3.769321 3.478392 4.301266 11 H 2.833960 3.846037 2.340438 2.770158 3.772614 12 C 3.433803 4.431701 2.893737 3.333711 4.303334 13 H 4.251165 5.220974 3.519219 4.303131 5.312760 14 C 3.512555 4.358011 3.153605 3.434115 4.251789 15 H 4.357921 5.097640 3.900698 4.431984 5.221615 16 H 3.154114 3.901355 3.128278 2.894397 3.520211 6 7 8 9 10 6 C 0.000000 7 H 1.086573 0.000000 8 H 1.087599 1.736622 0.000000 9 C 1.539383 2.159025 2.141652 0.000000 10 H 2.141701 2.544495 2.336034 1.087628 0.000000 11 H 2.159061 3.049226 2.544572 1.086528 1.736672 12 C 2.595832 2.769983 3.478258 1.514759 2.111608 13 H 3.540570 3.772627 4.301199 2.186708 2.467838 14 C 3.011661 2.833327 4.048368 2.535988 3.207508 15 H 4.084784 3.845406 5.116111 3.504380 4.082634 16 H 2.708551 2.339374 3.768855 2.823647 3.575088 11 12 13 14 15 11 H 0.000000 12 C 2.134451 0.000000 13 H 2.509400 1.077160 0.000000 14 C 3.228767 1.315817 2.064183 0.000000 15 H 4.116960 2.084820 2.391992 1.073564 0.000000 16 H 3.571358 2.097381 3.038546 1.071969 1.821986 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 1.660186 -0.996536 -0.572747 2 1 0 2.472006 -1.697376 -0.620802 3 1 0 0.877957 -1.126892 -1.293990 4 6 0 1.632099 -0.048205 0.339010 5 1 0 2.441704 0.017399 1.046456 6 6 0 0.574224 1.022036 0.512451 7 1 0 0.162415 0.957347 1.515880 8 1 0 1.075481 1.985539 0.455225 9 6 0 -0.574301 1.022036 -0.512532 10 1 0 -1.075950 1.985346 -0.454938 11 1 0 -0.162589 0.957727 -1.515976 12 6 0 -1.631879 -0.048482 -0.339282 13 1 0 -2.441124 0.016654 -1.047203 14 6 0 -1.660250 -0.996271 0.573004 15 1 0 -2.472021 -1.697161 0.621183 16 1 0 -0.878348 -1.126059 1.294740 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2945334 2.5968477 2.1654657 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 223.7679094932 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) = -231.687716109 A.U. after 8 cycles Convg = 0.2972D-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 -0.000002869 -0.000010165 0.000010023 2 1 0.000002246 0.000000949 0.000010842 3 1 0.000003118 -0.000009595 0.000001665 4 6 0.000004379 0.000018581 -0.000022064 5 1 0.000003713 -0.000003230 0.000002627 6 6 0.000003638 -0.000028727 -0.000037796 7 1 -0.000030587 0.000006456 0.000012122 8 1 -0.000009286 0.000012238 0.000031358 9 6 0.000017569 0.000037040 0.000007289 10 1 0.000002300 -0.000011618 0.000005289 11 1 0.000007824 0.000001209 0.000009981 12 6 -0.000014928 -0.000012486 -0.000026497 13 1 0.000007907 0.000006261 -0.000002785 14 6 0.000031935 0.000007665 -0.000005816 15 1 -0.000012337 -0.000002669 0.000000585 16 1 -0.000014621 -0.000011911 0.000003176 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037796 RMS 0.000015018 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000033424 RMS 0.000010699 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 6 7 8 9 10 11 12 13 DE= -3.76D-07 DEPred=-2.62D-07 R= 1.44D+00 Trust test= 1.44D+00 RLast= 1.05D-02 DXMaxT set to 1.25D+00 ITU= 0 0 0 1 1 1 1 1 0 1 1 0 0 Eigenvalues --- 0.00189 0.00241 0.00856 0.01346 0.01956 Eigenvalues --- 0.02738 0.02803 0.02924 0.03577 0.04459 Eigenvalues --- 0.05164 0.05272 0.05448 0.09912 0.10169 Eigenvalues --- 0.13328 0.14313 0.15101 0.15667 0.15988 Eigenvalues --- 0.16022 0.16130 0.16208 0.20451 0.21979 Eigenvalues --- 0.23722 0.25704 0.28371 0.30997 0.34870 Eigenvalues --- 0.36604 0.37195 0.37218 0.37231 0.37232 Eigenvalues --- 0.37272 0.37316 0.37481 0.37658 0.41087 Eigenvalues --- 0.54167 0.62750 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-1.86941288D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.14066 0.02394 -0.34077 0.07041 0.10576 Iteration 1 RMS(Cart)= 0.00102103 RMS(Int)= 0.00000058 Iteration 2 RMS(Cart)= 0.00000106 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02874 0.00000 0.00001 -0.00001 0.00000 2.02874 R2 2.02568 0.00000 0.00002 -0.00002 0.00000 2.02568 R3 2.48657 -0.00002 0.00005 -0.00010 -0.00004 2.48653 R4 2.03551 0.00000 0.00000 0.00000 0.00000 2.03551 R5 2.86254 -0.00001 0.00003 -0.00004 0.00000 2.86254 R6 2.05333 -0.00003 -0.00008 -0.00002 -0.00010 2.05322 R7 2.05526 0.00003 0.00004 0.00006 0.00010 2.05536 R8 2.90901 -0.00002 -0.00005 -0.00007 -0.00012 2.90890 R9 2.05532 0.00001 0.00001 0.00003 0.00004 2.05536 R10 2.05324 -0.00001 -0.00005 0.00003 -0.00002 2.05322 R11 2.86248 0.00003 0.00010 -0.00002 0.00008 2.86256 R12 2.03554 -0.00001 -0.00002 0.00000 -0.00002 2.03552 R13 2.48653 0.00000 0.00007 -0.00008 -0.00001 2.48653 R14 2.02874 0.00000 0.00001 -0.00001 0.00000 2.02874 R15 2.02573 -0.00002 -0.00004 -0.00001 -0.00004 2.02569 A1 2.02897 0.00001 0.00007 0.00000 0.00007 2.02904 A2 2.11489 0.00000 -0.00006 0.00004 -0.00002 2.11487 A3 2.13919 -0.00001 -0.00001 -0.00004 -0.00004 2.13915 A4 2.07481 0.00001 0.00004 0.00003 0.00007 2.07488 A5 2.21861 -0.00002 -0.00009 0.00000 -0.00009 2.21852 A6 1.98961 0.00000 0.00004 -0.00003 0.00001 1.98961 A7 1.90536 0.00000 0.00006 -0.00002 0.00004 1.90540 A8 1.87342 -0.00001 -0.00015 -0.00001 -0.00015 1.87326 A9 2.03176 0.00000 -0.00002 0.00000 -0.00002 2.03174 A10 1.85043 0.00000 0.00008 -0.00004 0.00004 1.85048 A11 1.90935 0.00000 -0.00003 0.00009 0.00006 1.90941 A12 1.88476 0.00001 0.00007 -0.00004 0.00003 1.88479 A13 1.88480 0.00000 0.00006 -0.00009 -0.00003 1.88477 A14 1.90944 -0.00002 -0.00012 0.00009 -0.00004 1.90941 A15 2.03170 0.00002 0.00004 0.00002 0.00007 2.03176 A16 1.85053 0.00000 -0.00002 -0.00003 -0.00005 1.85048 A17 1.87325 -0.00001 0.00003 -0.00005 -0.00002 1.87323 A18 1.90536 0.00000 0.00001 0.00005 0.00006 1.90542 A19 1.98955 0.00001 0.00006 -0.00002 0.00004 1.98959 A20 2.21857 0.00000 -0.00003 0.00001 -0.00001 2.21856 A21 2.07489 -0.00001 -0.00004 0.00002 -0.00003 2.07487 A22 2.11493 -0.00001 -0.00005 -0.00001 -0.00006 2.11487 A23 2.13920 -0.00001 -0.00001 -0.00001 -0.00003 2.13917 A24 2.02893 0.00001 0.00005 0.00003 0.00008 2.02902 D1 -0.00159 0.00000 0.00009 -0.00006 0.00003 -0.00156 D2 3.11909 -0.00001 -0.00021 -0.00040 -0.00061 3.11848 D3 3.12220 0.00000 0.00001 0.00018 0.00019 3.12239 D4 -0.04030 0.00000 -0.00029 -0.00016 -0.00045 -0.04075 D5 2.14156 0.00001 0.00151 0.00098 0.00249 2.14405 D6 -2.14327 0.00001 0.00156 0.00092 0.00248 -2.14079 D7 -0.02996 0.00001 0.00152 0.00087 0.00239 -0.02757 D8 -1.02008 0.00000 0.00123 0.00065 0.00188 -1.01820 D9 0.97828 0.00000 0.00128 0.00059 0.00187 0.98014 D10 3.09159 0.00000 0.00124 0.00054 0.00178 3.09336 D11 -2.85278 0.00001 -0.00064 -0.00029 -0.00093 -2.85371 D12 -0.84616 0.00000 -0.00069 -0.00033 -0.00102 -0.84719 D13 1.32336 0.00001 -0.00075 -0.00017 -0.00093 1.32243 D14 1.26093 0.00000 -0.00068 -0.00034 -0.00102 1.25991 D15 -3.01564 0.00000 -0.00073 -0.00039 -0.00111 -3.01676 D16 -0.84612 0.00000 -0.00079 -0.00023 -0.00102 -0.84714 D17 -0.74550 0.00000 -0.00079 -0.00033 -0.00112 -0.74662 D18 1.26111 -0.00001 -0.00084 -0.00037 -0.00121 1.25990 D19 -2.85255 0.00000 -0.00091 -0.00021 -0.00112 -2.85367 D20 3.09237 0.00000 0.00074 0.00024 0.00098 3.09335 D21 -0.02884 0.00001 0.00103 -0.00008 0.00095 -0.02789 D22 0.97918 0.00000 0.00061 0.00038 0.00099 0.98017 D23 -2.14203 0.00000 0.00090 0.00006 0.00096 -2.14108 D24 -1.01920 0.00000 0.00061 0.00042 0.00103 -1.01817 D25 2.14277 0.00000 0.00090 0.00010 0.00100 2.14376 D26 3.11862 0.00000 0.00005 0.00002 0.00008 3.11869 D27 -0.04061 0.00000 -0.00020 0.00020 0.00000 -0.04061 D28 -0.00171 0.00001 0.00036 -0.00032 0.00004 -0.00167 D29 3.12225 0.00000 0.00010 -0.00014 -0.00004 3.12221 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.003693 0.001800 NO RMS Displacement 0.001021 0.001200 YES Predicted change in Energy=-5.615854D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.611937 2.741627 -1.454296 2 1 0 -0.727916 3.806697 -1.522955 3 1 0 -1.305689 2.151655 -2.019721 4 6 0 0.345571 2.206193 -0.727762 5 1 0 1.021198 2.855935 -0.197096 6 6 0 0.614460 0.730845 -0.514128 7 1 0 1.630346 0.504494 -0.825999 8 1 0 0.581412 0.547340 0.557422 9 6 0 -0.359380 -0.248130 -1.194389 10 1 0 -0.234221 -1.223596 -0.729861 11 1 0 -1.381378 0.055139 -0.984462 12 6 0 -0.192859 -0.435143 -2.688348 13 1 0 -0.862332 -1.162549 -3.116057 14 6 0 0.673866 0.169296 -3.472442 15 1 0 0.722688 -0.052202 -4.521772 16 1 0 1.355178 0.914720 -3.112962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073564 0.000000 3 H 1.071944 1.822022 0.000000 4 C 1.315813 2.084783 2.097330 0.000000 5 H 2.064158 2.391914 3.038483 1.077146 0.000000 6 C 2.535983 3.504364 2.823559 1.514790 2.186767 7 H 3.229142 4.117244 3.571893 2.134497 2.509154 8 H 3.207178 4.082367 3.574444 2.111661 2.468263 9 C 3.011642 4.084777 2.708440 2.595842 3.540595 10 H 4.048515 5.116306 3.768834 3.478450 4.301452 11 H 2.833726 3.845930 2.339417 2.770429 3.773165 12 C 3.433712 4.431437 2.894301 3.333236 4.302496 13 H 4.250498 5.220100 3.518873 4.302488 5.311896 14 C 3.513272 4.358460 3.155754 3.433656 4.250477 15 H 4.358453 5.097869 3.902763 4.431375 5.220076 16 H 3.155677 3.902683 3.131357 2.894199 3.518825 6 7 8 9 10 6 C 0.000000 7 H 1.086519 0.000000 8 H 1.087652 1.736650 0.000000 9 C 1.539322 2.158973 2.141659 0.000000 10 H 2.141645 2.544042 2.336358 1.087651 0.000000 11 H 2.158972 3.049182 2.544054 1.086518 1.736650 12 C 2.595867 2.770440 3.478476 1.514799 2.111644 13 H 3.540606 3.773175 4.301461 2.186763 2.468235 14 C 3.011725 2.833879 4.048613 2.536014 3.207261 15 H 4.084861 3.846101 5.116407 3.504388 4.082454 16 H 2.708581 2.339701 3.769005 2.823624 3.574599 11 12 13 14 15 11 H 0.000000 12 C 2.134521 0.000000 13 H 2.509158 1.077148 0.000000 14 C 3.229102 1.315812 2.064153 0.000000 15 H 4.117181 2.084782 2.391902 1.073564 0.000000 16 H 3.571852 2.097343 3.038488 1.071946 1.822012 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 1.660497 -0.996043 -0.573155 2 1 0 2.472128 -1.697117 -0.621010 3 1 0 0.879173 -1.125122 -1.295606 4 6 0 1.631617 -0.048805 0.339681 5 1 0 2.440337 0.015732 1.048238 6 6 0 0.574233 1.022016 0.512514 7 1 0 0.162397 0.958131 1.515926 8 1 0 1.076100 1.985226 0.454711 9 6 0 -0.574175 1.022012 -0.512509 10 1 0 -1.075978 1.985259 -0.454756 11 1 0 -0.162344 0.958044 -1.515915 12 6 0 -1.631670 -0.048699 -0.339594 13 1 0 -2.440370 0.015874 -1.048173 14 6 0 -1.660524 -0.996073 0.573101 15 1 0 -2.472158 -1.697147 0.620881 16 1 0 -0.879151 -1.125322 1.295473 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2943245 2.5966208 2.1657666 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 223.7686977201 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) = -231.687716166 A.U. after 8 cycles Convg = 0.6181D-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 -0.000009899 0.000006337 0.000002860 2 1 0.000003250 -0.000001258 -0.000003778 3 1 0.000002420 0.000000678 -0.000004732 4 6 -0.000006027 0.000003512 0.000015175 5 1 0.000004531 -0.000000787 -0.000003922 6 6 0.000004437 -0.000005025 -0.000010517 7 1 -0.000000851 -0.000002305 0.000000816 8 1 -0.000001042 0.000001495 0.000000588 9 6 0.000009506 -0.000003408 0.000004422 10 1 -0.000001098 -0.000000976 0.000001813 11 1 0.000000139 -0.000001490 -0.000001627 12 6 -0.000017493 0.000007052 -0.000001675 13 1 0.000002966 -0.000003212 0.000002315 14 6 0.000013432 -0.000001306 -0.000004343 15 1 -0.000001805 -0.000000028 0.000000957 16 1 -0.000002467 0.000000722 0.000001648 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017493 RMS 0.000005424 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000009866 RMS 0.000003096 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 6 7 8 9 10 11 12 13 14 DE= -5.75D-08 DEPred=-5.62D-08 R= 1.02D+00 Trust test= 1.02D+00 RLast= 6.70D-03 DXMaxT set to 1.25D+00 ITU= 0 0 0 0 1 1 1 1 1 0 1 1 0 0 Eigenvalues --- 0.00172 0.00246 0.00820 0.01473 0.01939 Eigenvalues --- 0.02800 0.02835 0.02929 0.03556 0.04519 Eigenvalues --- 0.05145 0.05257 0.05413 0.09931 0.10061 Eigenvalues --- 0.13173 0.14227 0.14848 0.15843 0.15991 Eigenvalues --- 0.16065 0.16097 0.16325 0.20780 0.22066 Eigenvalues --- 0.24154 0.25482 0.28050 0.31363 0.35322 Eigenvalues --- 0.36523 0.37160 0.37210 0.37230 0.37232 Eigenvalues --- 0.37268 0.37368 0.37419 0.37637 0.39911 Eigenvalues --- 0.54224 0.62843 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-1.92353871D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.77718 0.31795 -0.12953 -0.01761 0.05201 Iteration 1 RMS(Cart)= 0.00005864 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02874 0.00000 0.00000 -0.00001 0.00000 2.02874 R2 2.02568 0.00000 -0.00001 0.00001 0.00000 2.02568 R3 2.48653 0.00001 0.00003 -0.00002 0.00001 2.48653 R4 2.03551 0.00000 0.00000 0.00000 0.00000 2.03551 R5 2.86254 0.00001 0.00002 0.00000 0.00002 2.86256 R6 2.05322 0.00000 0.00000 -0.00001 -0.00001 2.05322 R7 2.05536 0.00000 0.00000 0.00001 0.00000 2.05537 R8 2.90890 0.00000 0.00002 -0.00003 -0.00001 2.90888 R9 2.05536 0.00000 0.00000 0.00001 0.00000 2.05537 R10 2.05322 0.00000 -0.00001 0.00001 0.00000 2.05322 R11 2.86256 0.00000 0.00000 0.00000 0.00000 2.86256 R12 2.03552 0.00000 0.00000 0.00000 0.00000 2.03551 R13 2.48653 0.00001 0.00002 -0.00001 0.00001 2.48653 R14 2.02874 0.00000 0.00000 0.00000 0.00000 2.02874 R15 2.02569 0.00000 0.00000 0.00000 0.00000 2.02568 A1 2.02904 0.00000 -0.00001 0.00001 0.00000 2.02904 A2 2.11487 0.00000 -0.00001 0.00000 -0.00001 2.11487 A3 2.13915 0.00000 0.00001 -0.00001 0.00000 2.13915 A4 2.07488 0.00000 -0.00002 0.00002 0.00000 2.07488 A5 2.21852 0.00001 0.00004 -0.00002 0.00001 2.21853 A6 1.98961 0.00000 -0.00002 0.00000 -0.00001 1.98960 A7 1.90540 0.00000 0.00001 0.00000 0.00001 1.90541 A8 1.87326 0.00000 -0.00003 0.00000 -0.00003 1.87323 A9 2.03174 0.00001 0.00003 0.00000 0.00003 2.03177 A10 1.85048 0.00000 -0.00001 0.00001 0.00000 1.85048 A11 1.90941 0.00000 0.00000 0.00000 -0.00001 1.90940 A12 1.88479 0.00000 -0.00001 0.00000 -0.00001 1.88478 A13 1.88477 0.00000 0.00001 0.00000 0.00000 1.88477 A14 1.90941 0.00000 0.00001 -0.00001 0.00000 1.90940 A15 2.03176 0.00000 0.00001 0.00000 0.00000 2.03177 A16 1.85048 0.00000 -0.00001 0.00001 0.00000 1.85048 A17 1.87323 0.00000 0.00000 0.00001 0.00001 1.87324 A18 1.90542 0.00000 -0.00001 0.00000 -0.00001 1.90541 A19 1.98959 0.00000 0.00000 0.00000 0.00000 1.98959 A20 2.21856 0.00000 -0.00001 -0.00001 -0.00002 2.21854 A21 2.07487 0.00000 0.00000 0.00001 0.00001 2.07488 A22 2.11487 0.00000 0.00000 -0.00001 0.00000 2.11487 A23 2.13917 0.00000 0.00001 -0.00002 -0.00002 2.13915 A24 2.02902 0.00000 -0.00001 0.00003 0.00002 2.02904 D1 -0.00156 0.00000 0.00003 -0.00005 -0.00003 -0.00159 D2 3.11848 0.00001 0.00010 0.00012 0.00022 3.11870 D3 3.12239 -0.00001 -0.00003 -0.00022 -0.00025 3.12215 D4 -0.04075 0.00000 0.00005 -0.00005 0.00000 -0.04075 D5 2.14405 0.00000 -0.00013 0.00000 -0.00013 2.14392 D6 -2.14079 0.00000 -0.00015 0.00001 -0.00014 -2.14093 D7 -0.02757 0.00000 -0.00016 0.00000 -0.00016 -0.02773 D8 -1.01820 0.00000 -0.00006 0.00016 0.00010 -1.01810 D9 0.98014 0.00000 -0.00007 0.00017 0.00010 0.98024 D10 3.09336 0.00000 -0.00009 0.00016 0.00008 3.09344 D11 -2.85371 0.00000 0.00001 0.00002 0.00002 -2.85368 D12 -0.84719 0.00000 0.00000 0.00002 0.00002 -0.84717 D13 1.32243 0.00000 -0.00001 0.00001 0.00000 1.32243 D14 1.25991 0.00000 -0.00003 0.00002 -0.00001 1.25990 D15 -3.01676 0.00000 -0.00004 0.00002 -0.00001 -3.01677 D16 -0.84714 0.00000 -0.00005 0.00001 -0.00003 -0.84717 D17 -0.74662 0.00000 -0.00002 0.00001 0.00000 -0.74662 D18 1.25990 0.00000 -0.00002 0.00002 -0.00001 1.25990 D19 -2.85367 0.00000 -0.00003 0.00000 -0.00003 -2.85369 D20 3.09335 0.00000 -0.00010 0.00006 -0.00004 3.09331 D21 -0.02789 0.00000 0.00003 0.00013 0.00015 -0.02774 D22 0.98017 0.00000 -0.00012 0.00006 -0.00006 0.98011 D23 -2.14108 0.00000 0.00001 0.00012 0.00014 -2.14094 D24 -1.01817 0.00000 -0.00010 0.00004 -0.00006 -1.01823 D25 2.14376 0.00000 0.00003 0.00011 0.00014 2.14390 D26 3.11869 0.00000 -0.00006 -0.00001 -0.00007 3.11862 D27 -0.04061 0.00000 -0.00007 -0.00008 -0.00015 -0.04077 D28 -0.00167 0.00000 0.00007 0.00006 0.00013 -0.00154 D29 3.12221 0.00000 0.00006 -0.00001 0.00005 3.12226 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000198 0.001800 YES RMS Displacement 0.000059 0.001200 YES Predicted change in Energy=-4.666723D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0736 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0719 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3158 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0771 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5148 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0865 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0877 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5393 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0877 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0865 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5148 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0771 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3158 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0736 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0719 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.2552 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.1734 -DE/DX = 0.0 ! ! A3 A(3,1,4) 122.5642 -DE/DX = 0.0 ! ! A4 A(1,4,5) 118.8817 -DE/DX = 0.0 ! ! A5 A(1,4,6) 127.1117 -DE/DX = 0.0 ! ! A6 A(5,4,6) 113.9964 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.1711 -DE/DX = 0.0 ! ! A8 A(4,6,8) 107.33 -DE/DX = 0.0 ! ! A9 A(4,6,9) 116.4101 -DE/DX = 0.0 ! ! A10 A(7,6,8) 106.0245 -DE/DX = 0.0 ! ! A11 A(7,6,9) 109.4009 -DE/DX = 0.0 ! ! A12 A(8,6,9) 107.9904 -DE/DX = 0.0 ! ! A13 A(6,9,10) 107.9893 -DE/DX = 0.0 ! ! A14 A(6,9,11) 109.4009 -DE/DX = 0.0 ! ! A15 A(6,9,12) 116.4114 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.0247 -DE/DX = 0.0 ! ! A17 A(10,9,12) 107.3281 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.1725 -DE/DX = 0.0 ! ! A19 A(9,12,13) 113.9952 -DE/DX = 0.0 ! ! A20 A(9,12,14) 127.1139 -DE/DX = 0.0 ! ! A21 A(13,12,14) 118.881 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.1733 -DE/DX = 0.0 ! ! A23 A(12,14,16) 122.5654 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.2541 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -0.0894 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 178.6757 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 178.9 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -2.3349 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 122.8448 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -122.6584 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) -1.5798 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) -58.3387 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) 56.1581 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) 177.2367 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) -163.5054 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -48.5403 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) 75.7696 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 72.1875 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -172.8474 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) -48.5375 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -42.7781 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 72.187 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -163.503 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) 177.2362 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) -1.5981 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) 56.1596 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) -122.6747 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -58.3371 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 122.8287 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) 178.6879 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) -2.3269 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -0.0959 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 178.8894 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.611937 2.741627 -1.454296 2 1 0 -0.727916 3.806697 -1.522955 3 1 0 -1.305689 2.151655 -2.019721 4 6 0 0.345571 2.206193 -0.727762 5 1 0 1.021198 2.855935 -0.197096 6 6 0 0.614460 0.730845 -0.514128 7 1 0 1.630346 0.504494 -0.825999 8 1 0 0.581412 0.547340 0.557422 9 6 0 -0.359380 -0.248130 -1.194389 10 1 0 -0.234221 -1.223596 -0.729861 11 1 0 -1.381378 0.055139 -0.984462 12 6 0 -0.192859 -0.435143 -2.688348 13 1 0 -0.862332 -1.162549 -3.116057 14 6 0 0.673866 0.169296 -3.472442 15 1 0 0.722688 -0.052202 -4.521772 16 1 0 1.355178 0.914720 -3.112962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073564 0.000000 3 H 1.071944 1.822022 0.000000 4 C 1.315813 2.084783 2.097330 0.000000 5 H 2.064158 2.391914 3.038483 1.077146 0.000000 6 C 2.535983 3.504364 2.823559 1.514790 2.186767 7 H 3.229142 4.117244 3.571893 2.134497 2.509154 8 H 3.207178 4.082367 3.574444 2.111661 2.468263 9 C 3.011642 4.084777 2.708440 2.595842 3.540595 10 H 4.048515 5.116306 3.768834 3.478450 4.301452 11 H 2.833726 3.845930 2.339417 2.770429 3.773165 12 C 3.433712 4.431437 2.894301 3.333236 4.302496 13 H 4.250498 5.220100 3.518873 4.302488 5.311896 14 C 3.513272 4.358460 3.155754 3.433656 4.250477 15 H 4.358453 5.097869 3.902763 4.431375 5.220076 16 H 3.155677 3.902683 3.131357 2.894199 3.518825 6 7 8 9 10 6 C 0.000000 7 H 1.086519 0.000000 8 H 1.087652 1.736650 0.000000 9 C 1.539322 2.158973 2.141659 0.000000 10 H 2.141645 2.544042 2.336358 1.087651 0.000000 11 H 2.158972 3.049182 2.544054 1.086518 1.736650 12 C 2.595867 2.770440 3.478476 1.514799 2.111644 13 H 3.540606 3.773175 4.301461 2.186763 2.468235 14 C 3.011725 2.833879 4.048613 2.536014 3.207261 15 H 4.084861 3.846101 5.116407 3.504388 4.082454 16 H 2.708581 2.339701 3.769005 2.823624 3.574599 11 12 13 14 15 11 H 0.000000 12 C 2.134521 0.000000 13 H 2.509158 1.077148 0.000000 14 C 3.229102 1.315812 2.064153 0.000000 15 H 4.117181 2.084782 2.391902 1.073564 0.000000 16 H 3.571852 2.097343 3.038488 1.071946 1.822012 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 1.660497 -0.996043 -0.573155 2 1 0 2.472128 -1.697117 -0.621010 3 1 0 0.879173 -1.125122 -1.295606 4 6 0 1.631617 -0.048805 0.339681 5 1 0 2.440337 0.015732 1.048238 6 6 0 0.574233 1.022016 0.512514 7 1 0 0.162397 0.958131 1.515926 8 1 0 1.076100 1.985226 0.454711 9 6 0 -0.574175 1.022012 -0.512509 10 1 0 -1.075978 1.985259 -0.454756 11 1 0 -0.162344 0.958044 -1.515915 12 6 0 -1.631670 -0.048699 -0.339594 13 1 0 -2.440370 0.015874 -1.048173 14 6 0 -1.660524 -0.996073 0.573101 15 1 0 -2.472158 -1.697147 0.620881 16 1 0 -0.879151 -1.125322 1.295473 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2943245 2.5966208 2.1657666 ********************************************************************** 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 -- -11.17059 -11.17048 -11.16870 -11.16845 -11.15249 Alpha occ. eigenvalues -- -11.15248 -1.09940 -1.04288 -0.97395 -0.88533 Alpha occ. eigenvalues -- -0.76331 -0.72000 -0.65809 -0.64875 -0.59782 Alpha occ. eigenvalues -- -0.58972 -0.54560 -0.53764 -0.49747 -0.47443 Alpha occ. eigenvalues -- -0.45866 -0.36994 -0.34767 Alpha virt. eigenvalues -- 0.19445 0.19972 0.26775 0.29716 0.31370 Alpha virt. eigenvalues -- 0.32282 0.34369 0.36163 0.36919 0.38836 Alpha virt. eigenvalues -- 0.39062 0.39235 0.40767 0.51504 0.52367 Alpha virt. eigenvalues -- 0.58873 0.64708 0.85309 0.90946 0.91950 Alpha virt. eigenvalues -- 0.94941 0.99228 1.03980 1.05956 1.07816 Alpha virt. eigenvalues -- 1.09172 1.09405 1.11296 1.11755 1.15049 Alpha virt. eigenvalues -- 1.19445 1.21597 1.33702 1.33740 1.36437 Alpha virt. eigenvalues -- 1.37469 1.38143 1.40894 1.42918 1.43968 Alpha virt. eigenvalues -- 1.44884 1.48462 1.51477 1.63184 1.65934 Alpha virt. eigenvalues -- 1.70904 1.78139 1.99486 2.04428 2.26754 Alpha virt. eigenvalues -- 2.65527 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.202863 0.397006 0.396642 0.548277 -0.044976 -0.069820 2 H 0.397006 0.468722 -0.021468 -0.052360 -0.002728 0.002538 3 H 0.396642 -0.021468 0.455056 -0.049627 0.002265 -0.002900 4 C 0.548277 -0.052360 -0.049627 5.255904 0.403814 0.268253 5 H -0.044976 -0.002728 0.002265 0.403814 0.465889 -0.042422 6 C -0.069820 0.002538 -0.002900 0.268253 -0.042422 5.429631 7 H 0.000876 -0.000053 0.000042 -0.048613 -0.000361 0.382909 8 H 0.001055 -0.000058 0.000025 -0.050667 -0.000822 0.390268 9 C -0.003164 0.000014 -0.001318 -0.072134 0.002273 0.257389 10 H -0.000034 0.000000 0.000093 0.003273 -0.000028 -0.041962 11 H 0.002151 -0.000044 0.000036 -0.002278 0.000023 -0.042172 12 C -0.001533 0.000007 0.001306 0.003950 -0.000068 -0.072131 13 H 0.000024 0.000000 0.000027 -0.000068 0.000000 0.002273 14 C -0.002601 0.000034 0.001270 -0.001533 0.000024 -0.003162 15 H 0.000034 0.000000 0.000010 0.000007 0.000000 0.000014 16 H 0.001271 0.000010 0.000022 0.001306 0.000027 -0.001317 7 8 9 10 11 12 1 C 0.000876 0.001055 -0.003164 -0.000034 0.002151 -0.001533 2 H -0.000053 -0.000058 0.000014 0.000000 -0.000044 0.000007 3 H 0.000042 0.000025 -0.001318 0.000093 0.000036 0.001306 4 C -0.048613 -0.050667 -0.072134 0.003273 -0.002278 0.003950 5 H -0.000361 -0.000822 0.002273 -0.000028 0.000023 -0.000068 6 C 0.382909 0.390268 0.257389 -0.041962 -0.042172 -0.072131 7 H 0.509666 -0.028476 -0.042173 -0.001063 0.003378 -0.002277 8 H -0.028476 0.506691 -0.041960 -0.003292 -0.001062 0.003273 9 C -0.042173 -0.041960 5.429629 0.390267 0.382910 0.268258 10 H -0.001063 -0.003292 0.390267 0.506699 -0.028477 -0.050670 11 H 0.003378 -0.001062 0.382910 -0.028477 0.509663 -0.048610 12 C -0.002277 0.003273 0.268258 -0.050670 -0.048610 5.255884 13 H 0.000023 -0.000028 -0.042424 -0.000823 -0.000360 0.403814 14 C 0.002151 -0.000034 -0.069813 0.001057 0.000874 0.548281 15 H -0.000044 0.000000 0.002537 -0.000058 -0.000053 -0.052361 16 H 0.000036 0.000093 -0.002900 0.000025 0.000042 -0.049624 13 14 15 16 1 C 0.000024 -0.002601 0.000034 0.001271 2 H 0.000000 0.000034 0.000000 0.000010 3 H 0.000027 0.001270 0.000010 0.000022 4 C -0.000068 -0.001533 0.000007 0.001306 5 H 0.000000 0.000024 0.000000 0.000027 6 C 0.002273 -0.003162 0.000014 -0.001317 7 H 0.000023 0.002151 -0.000044 0.000036 8 H -0.000028 -0.000034 0.000000 0.000093 9 C -0.042424 -0.069813 0.002537 -0.002900 10 H -0.000823 0.001057 -0.000058 0.000025 11 H -0.000360 0.000874 -0.000053 0.000042 12 C 0.403814 0.548281 -0.052361 -0.049624 13 H 0.465896 -0.044979 -0.002728 0.002265 14 C -0.044979 5.202859 0.397006 0.396638 15 H -0.002728 0.397006 0.468726 -0.021469 16 H 0.002265 0.396638 -0.021469 0.455052 Mulliken atomic charges: 1 1 C -0.428069 2 H 0.208379 3 H 0.218520 4 C -0.207503 5 H 0.217090 6 C -0.457389 7 H 0.223979 8 H 0.224995 9 C -0.457391 10 H 0.224993 11 H 0.223979 12 C -0.207498 13 H 0.217088 14 C -0.428072 15 H 0.208378 16 H 0.218523 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.001170 4 C 0.009586 6 C -0.008415 9 C -0.008420 12 C 0.009589 14 C -0.001171 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 654.9622 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= 0.4557 Z= -0.0001 Tot= 0.4557 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.6947 YY= -38.4501 ZZ= -38.4981 XY= 0.0001 XZ= 2.1556 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1471 YY= 0.0976 ZZ= 0.0495 XY= 0.0001 XZ= 2.1556 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0010 YYY= 2.3617 ZZZ= -0.0008 XYY= -0.0001 XXY= -4.9994 XXZ= -0.0006 XZZ= 0.0008 YZZ= -0.5494 YYZ= 0.0001 XYZ= 3.3118 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -515.6605 YYYY= -243.2237 ZZZZ= -130.5606 XXXY= 0.0001 XXXZ= 19.6738 YYYX= 0.0015 YYYZ= -0.0005 ZZZX= 5.0547 ZZZY= 0.0005 XXYY= -117.4511 XXZZ= -111.0402 YYZZ= -63.4230 XXYZ= 0.0004 YYXZ= -4.3247 ZZXY= -0.0006 N-N= 2.237686977201D+02 E-N=-9.857953122098D+02 KE= 2.312701636876D+02 1|1|UNPC-CHWS-270|FOpt|RHF|3-21G|C6H10|RG2010|04-Mar-2013|0||# opt hf/ 3-21g geom=connectivity||Conformer7_321G||0,1|C,-0.6119368614,2.741627 0985,-1.4542963892|H,-0.7279159913,3.8066972527,-1.5229548025|H,-1.305 6892952,2.1516552723,-2.0197213881|C,0.3455706195,2.2061925468,-0.7277 615577|H,1.0211984284,2.8559351899,-0.1970959409|C,0.6144597748,0.7308 454501,-0.51412794|H,1.6303464733,0.5044941965,-0.8259990272|H,0.58141 20355,0.547339734,0.5574222723|C,-0.359379806,-0.2481301641,-1.1943889 203|H,-0.2342208208,-1.2235962564,-0.7298607807|H,-1.3813775379,0.0551 392151,-0.9844616962|C,-0.1928590971,-0.435143279,-2.6883479131|H,-0.8 623324843,-1.1625487354,-3.1160573049|C,0.6738657313,0.1692964638,-3.4 724416528|H,0.7226884348,-0.0522022634,-4.5217720308|H,1.3551778663,0. 9147204985,-3.112961708||Version=EM64W-G09RevC.01|State=1-A|HF=-231.68 77162|RMSD=6.181e-009|RMSF=5.424e-006|Dipole=0.0085189,-0.1078089,0.14 29785|Quadrupole=-0.1000725,0.1176268,-0.0175543,1.2731967,0.9710043,- 0.0422951|PG=C01 [X(C6H10)]||@ IF THERE IS ONE WAY BETTER THAN ANOTHER IT IS THE WAY OF NATURE. -- ARISTOTLE Job cpu time: 0 days 0 hours 0 minutes 24.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 04 17:18:17 2013.