Entering Link 1 = C:\G09W\l1.exe PID= 3532. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision A.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2009. ****************************************** Gaussian 09: IA32W-G09RevA.02 11-Jun-2009 12-Feb-2010 ****************************************** %mem=500MB %chk=C:\Documents and Settings\csy07\Desktop\mod 3\cope\2_input.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; ------- 2nd opt ------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.44346 -4.44268 1.6655 H 0.79282 -5.22248 2.00237 C 3.52744 -4.53122 -0.41898 H 4.27531 -4.53847 -1.18418 C 1.22527 -3.80158 0.28239 H 0.79474 -4.52237 -0.38093 H 0.56497 -2.96497 0.37722 C 2.45952 -4.01921 2.45597 H 2.61111 -4.46465 3.41696 H 3.11016 -3.2394 2.11911 C 3.41654 -5.58163 0.43009 H 2.66866 -5.57438 1.19529 H 4.07684 -6.41823 0.33526 C 2.57709 -3.32714 -0.2825 H 2.42549 -2.8817 -1.24349 H 3.00762 -2.60634 0.38081 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(1,5) 1.54 estimate D2E/DX2 ! ! R3 R(1,8) 1.3552 estimate D2E/DX2 ! ! R4 R(1,12) 1.7329 estimate D2E/DX2 ! ! R5 R(3,4) 1.07 estimate D2E/DX2 ! ! R6 R(3,11) 1.3552 estimate D2E/DX2 ! ! R7 R(3,14) 1.54 estimate D2E/DX2 ! ! R8 R(5,6) 1.07 estimate D2E/DX2 ! ! R9 R(5,7) 1.07 estimate D2E/DX2 ! ! R10 R(5,14) 1.54 estimate D2E/DX2 ! ! R11 R(8,9) 1.07 estimate D2E/DX2 ! ! R12 R(8,10) 1.07 estimate D2E/DX2 ! ! R13 R(11,12) 1.07 estimate D2E/DX2 ! ! R14 R(11,13) 1.07 estimate D2E/DX2 ! ! R15 R(14,15) 1.07 estimate D2E/DX2 ! ! R16 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,5) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,8) 120.0 estimate D2E/DX2 ! ! A3 A(5,1,8) 120.0 estimate D2E/DX2 ! ! A4 A(4,3,11) 120.0 estimate D2E/DX2 ! ! A5 A(4,3,14) 120.0 estimate D2E/DX2 ! ! A6 A(11,3,14) 120.0 estimate D2E/DX2 ! ! A7 A(1,5,6) 109.4712 estimate D2E/DX2 ! ! A8 A(1,5,7) 109.4712 estimate D2E/DX2 ! ! A9 A(1,5,14) 109.4712 estimate D2E/DX2 ! ! A10 A(6,5,7) 109.4712 estimate D2E/DX2 ! ! A11 A(6,5,14) 109.4712 estimate D2E/DX2 ! ! A12 A(7,5,14) 109.4712 estimate D2E/DX2 ! ! A13 A(1,8,9) 120.0 estimate D2E/DX2 ! ! A14 A(1,8,10) 120.0 estimate D2E/DX2 ! ! A15 A(9,8,10) 120.0 estimate D2E/DX2 ! ! A16 A(3,11,12) 120.0 estimate D2E/DX2 ! ! A17 A(3,11,13) 120.0 estimate D2E/DX2 ! ! A18 A(12,11,13) 120.0 estimate D2E/DX2 ! ! A19 A(3,14,5) 109.4712 estimate D2E/DX2 ! ! A20 A(3,14,15) 109.4712 estimate D2E/DX2 ! ! A21 A(3,14,16) 109.4712 estimate D2E/DX2 ! ! A22 A(5,14,15) 109.4712 estimate D2E/DX2 ! ! A23 A(5,14,16) 109.4712 estimate D2E/DX2 ! ! A24 A(15,14,16) 109.4712 estimate D2E/DX2 ! ! D1 D(2,1,5,6) -30.0 estimate D2E/DX2 ! ! D2 D(2,1,5,7) 90.0 estimate D2E/DX2 ! ! D3 D(2,1,5,14) -150.0 estimate D2E/DX2 ! ! D4 D(8,1,5,6) 150.0 estimate D2E/DX2 ! ! D5 D(8,1,5,7) -90.0 estimate D2E/DX2 ! ! D6 D(8,1,5,14) 30.0 estimate D2E/DX2 ! ! D7 D(2,1,8,9) 0.0001 estimate D2E/DX2 ! ! D8 D(2,1,8,10) -179.9999 estimate D2E/DX2 ! ! D9 D(5,1,8,9) -179.9999 estimate D2E/DX2 ! ! D10 D(5,1,8,10) 0.0001 estimate D2E/DX2 ! ! D11 D(4,3,11,12) -179.9999 estimate D2E/DX2 ! ! D12 D(4,3,11,13) 0.0 estimate D2E/DX2 ! ! D13 D(14,3,11,12) 0.0001 estimate D2E/DX2 ! ! D14 D(14,3,11,13) -180.0 estimate D2E/DX2 ! ! D15 D(4,3,14,5) 150.0 estimate D2E/DX2 ! ! D16 D(4,3,14,15) 30.0 estimate D2E/DX2 ! ! D17 D(4,3,14,16) -90.0 estimate D2E/DX2 ! ! D18 D(11,3,14,5) -30.0 estimate D2E/DX2 ! ! D19 D(11,3,14,15) -150.0 estimate D2E/DX2 ! ! D20 D(11,3,14,16) 90.0 estimate D2E/DX2 ! ! D21 D(1,5,14,3) 60.0 estimate D2E/DX2 ! ! D22 D(1,5,14,15) 180.0 estimate D2E/DX2 ! ! D23 D(1,5,14,16) -60.0 estimate D2E/DX2 ! ! D24 D(6,5,14,3) -60.0 estimate D2E/DX2 ! ! D25 D(6,5,14,15) 60.0 estimate D2E/DX2 ! ! D26 D(6,5,14,16) 180.0 estimate D2E/DX2 ! ! D27 D(7,5,14,3) 180.0 estimate D2E/DX2 ! ! D28 D(7,5,14,15) -60.0 estimate D2E/DX2 ! ! D29 D(7,5,14,16) 60.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 79 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.443456 -4.442682 1.665498 2 1 0 0.792816 -5.222481 2.002366 3 6 0 3.527438 -4.531223 -0.418979 4 1 0 4.275308 -4.538474 -1.184183 5 6 0 1.225274 -3.801576 0.282393 6 1 0 0.794740 -4.522373 -0.380925 7 1 0 0.564967 -2.964974 0.377216 8 6 0 2.459519 -4.019205 2.455973 9 1 0 2.611114 -4.464650 3.416961 10 1 0 3.110158 -3.239404 2.119106 11 6 0 3.416536 -5.581630 0.430086 12 1 0 2.668664 -5.574380 1.195289 13 1 0 4.076844 -6.418232 0.335263 14 6 0 2.577089 -3.327142 -0.282505 15 1 0 2.425495 -2.881699 -1.243493 16 1 0 3.007623 -2.606345 0.380814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 C 2.948875 3.717379 0.000000 4 H 4.018613 4.769666 1.070000 0.000000 5 C 1.540000 2.272510 2.514809 3.463607 0.000000 6 H 2.148263 2.483995 2.732978 3.572092 1.070000 7 H 2.148263 2.790944 3.444314 4.322095 1.070000 8 C 1.355200 2.105120 3.109335 4.100911 2.509019 9 H 2.105120 2.425200 3.944429 4.893416 3.490808 10 H 2.105120 3.052261 2.878332 3.735891 2.691159 11 C 2.591620 3.079766 1.355200 2.105120 2.827019 12 H 1.732909 2.072200 2.105120 3.052261 2.461623 13 H 3.550642 3.872194 2.105120 2.425200 3.870547 14 C 2.514809 3.463607 1.540000 2.272510 1.540000 15 H 3.444314 4.322095 2.148263 2.483995 2.148263 16 H 2.732978 3.791962 2.148263 2.790944 2.148263 6 7 8 9 10 6 H 0.000000 7 H 1.747303 0.000000 8 C 3.327561 3.003658 0.000000 9 H 4.210284 3.959267 1.070000 0.000000 10 H 3.641061 3.096367 1.070000 1.853294 0.000000 11 C 2.941697 3.870547 2.731533 3.289038 2.903908 12 H 2.665101 3.450186 2.012868 2.484077 2.549601 13 H 3.857384 4.925447 3.587267 3.932138 3.771144 14 C 2.148263 2.148263 2.827019 3.870546 2.461624 15 H 2.468846 2.468846 3.870547 4.925447 3.450187 16 H 3.024610 2.468846 2.569607 3.581719 1.852819 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.853294 0.000000 14 C 2.509019 2.691159 3.490808 0.000000 15 H 3.327561 3.641061 4.210284 1.070000 0.000000 16 H 3.003658 3.096368 3.959267 1.070000 1.747303 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 -1.333974 -0.020102 -0.434835 2 1 0 -1.876742 -0.337184 -1.300723 3 6 0 1.549506 -0.249124 0.138713 4 1 0 2.595358 -0.306616 0.357317 5 6 0 -0.398271 1.200287 -0.516755 6 1 0 -0.004121 1.281606 -1.508185 7 1 0 -0.946943 2.087122 -0.277211 8 6 0 -1.469954 -0.692446 0.733937 9 1 0 -2.120084 -1.540380 0.790855 10 1 0 -0.927187 -0.375363 1.599826 11 6 0 0.919806 -1.299524 -0.441552 12 1 0 -0.126045 -1.242031 -0.660158 13 1 0 1.468478 -2.186359 -0.681096 14 6 0 0.759828 1.027256 0.483477 15 1 0 1.409960 1.875188 0.426559 16 1 0 0.365679 0.945936 1.474907 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8463784 3.5072427 2.6269728 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.2807608856 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.630289197 A.U. after 12 cycles Convg = 0.9115D-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 1.92653 2.03629 2.11398 2.39886 Alpha virt. eigenvalues -- 2.56163 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.536149 0.403964 0.008518 -0.000087 0.259669 -0.047444 2 H 0.403964 0.430630 0.000111 0.000000 -0.028886 -0.001425 3 C 0.008518 0.000111 5.309064 0.405088 -0.091770 -0.000357 4 H -0.000087 0.000000 0.405088 0.446138 0.001996 0.000023 5 C 0.259669 -0.028886 -0.091770 0.001996 5.425646 0.384268 6 H -0.047444 -0.001425 -0.000357 0.000023 0.384268 0.493609 7 H -0.044040 0.000357 0.004000 -0.000026 0.388068 -0.021786 8 C 0.543673 -0.041346 0.004261 -0.000111 -0.088281 0.002975 9 H -0.052855 -0.001337 -0.000050 0.000001 0.002580 -0.000041 10 H -0.054962 0.001838 -0.000323 0.000011 -0.001960 0.000045 11 C -0.080426 -0.000632 0.530430 -0.039917 -0.004662 0.003890 12 H -0.056249 -0.002743 -0.060186 0.001947 -0.006656 0.000792 13 H 0.001171 0.000011 -0.048824 -0.001982 0.000014 -0.000065 14 C -0.082531 0.002083 0.269860 -0.031905 0.266641 -0.043539 15 H 0.003849 -0.000025 -0.042201 -0.001576 -0.038395 -0.002195 16 H -0.003725 -0.000030 -0.048525 0.000695 -0.044353 0.003360 7 8 9 10 11 12 1 C -0.044040 0.543673 -0.052855 -0.054962 -0.080426 -0.056249 2 H 0.000357 -0.041346 -0.001337 0.001838 -0.000632 -0.002743 3 C 0.004000 0.004261 -0.000050 -0.000323 0.530430 -0.060186 4 H -0.000026 -0.000111 0.000001 0.000011 -0.039917 0.001947 5 C 0.388068 -0.088281 0.002580 -0.001960 -0.004662 -0.006656 6 H -0.021786 0.002975 -0.000041 0.000045 0.003890 0.000792 7 H 0.483725 -0.000066 -0.000058 0.000173 -0.000135 0.000307 8 C -0.000066 5.304459 0.396448 0.401619 -0.069233 -0.038709 9 H -0.000058 0.396448 0.457999 -0.017392 0.000295 0.000548 10 H 0.000173 0.401619 -0.017392 0.450238 0.000257 0.000391 11 C -0.000135 -0.069233 0.000295 0.000257 5.345550 0.421334 12 H 0.000307 -0.038709 0.000548 0.000391 0.421334 0.471453 13 H 0.000002 0.001598 -0.000010 -0.000002 0.392241 -0.018844 14 C -0.042344 -0.013562 0.000145 -0.003245 -0.082876 -0.000934 15 H -0.001859 0.000144 -0.000001 0.000150 0.002396 -0.000099 16 H -0.000335 -0.000995 0.000011 0.001461 -0.000422 0.000571 13 14 15 16 1 C 0.001171 -0.082531 0.003849 -0.003725 2 H 0.000011 0.002083 -0.000025 -0.000030 3 C -0.048824 0.269860 -0.042201 -0.048525 4 H -0.001982 -0.031905 -0.001576 0.000695 5 C 0.000014 0.266641 -0.038395 -0.044353 6 H -0.000065 -0.043539 -0.002195 0.003360 7 H 0.000002 -0.042344 -0.001859 -0.000335 8 C 0.001598 -0.013562 0.000144 -0.000995 9 H -0.000010 0.000145 -0.000001 0.000011 10 H -0.000002 -0.003245 0.000150 0.001461 11 C 0.392241 -0.082876 0.002396 -0.000422 12 H -0.018844 -0.000934 -0.000099 0.000571 13 H 0.473994 0.002760 -0.000043 -0.000073 14 C 0.002760 5.457195 0.393064 0.381240 15 H -0.000043 0.393064 0.488336 -0.024929 16 H -0.000073 0.381240 -0.024929 0.508323 Mulliken atomic charges: 1 1 C -0.334673 2 H 0.237430 3 C -0.239097 4 H 0.219706 5 C -0.423919 6 H 0.227891 7 H 0.234019 8 C -0.402872 9 H 0.213717 10 H 0.221700 11 C -0.418090 12 H 0.287078 13 H 0.198052 14 C -0.472053 15 H 0.223384 16 H 0.227727 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.097242 3 C -0.019391 5 C 0.037991 8 C 0.032545 11 C 0.067039 14 C -0.020941 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= -1.1144 XZZ= -3.3992 YZZ= 0.8458 YYZ= -1.3592 XYZ= 0.8471 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -380.1393 YYYY= -264.9953 ZZZZ= -126.8039 XXXY= 7.5612 XXXZ= 11.7120 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= 2.322807608856D+02 E-N=-1.002949380571D+03 KE= 2.313925918416D+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 0.016259570 0.058185784 0.040956208 2 1 -0.004263021 -0.001545934 -0.000896554 3 6 -0.014278724 -0.029291579 0.038059015 4 1 0.002597879 0.004792792 -0.001141388 5 6 0.013365255 -0.008193974 0.016410682 6 1 -0.004378161 -0.004682463 -0.006796708 7 1 -0.009928673 0.006642216 0.001358546 8 6 -0.062723038 0.003014729 -0.005205489 9 1 0.003962821 0.001460585 0.002392809 10 1 0.003707247 -0.004314196 0.007939442 11 6 0.018436257 0.010741706 -0.049358288 12 1 0.029608113 -0.025957793 -0.024895706 13 1 0.002623946 -0.003940155 -0.001172273 14 6 0.001771352 -0.024447241 -0.008458651 15 1 -0.000784366 0.006843670 -0.007918416 16 1 0.004023542 0.010691852 -0.001273229 ------------------------------------------------------------------- Cartesian Forces: Max 0.062723038 RMS 0.019751867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.066957101 RMS 0.018074963 Search for a local minimum. Step number 1 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. Eigenvalues --- 0.00237 0.00237 0.00538 0.01215 0.01215 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04737 0.05410 0.05676 0.07671 0.08669 Eigenvalues --- 0.08699 0.12376 0.12449 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16361 0.21983 Eigenvalues --- 0.21992 0.22000 0.28205 0.28519 0.28519 Eigenvalues --- 0.36971 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53844 0.539301000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.02337753D-01 EMin= 2.36824060D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.383 Iteration 1 RMS(Cart)= 0.11684131 RMS(Int)= 0.00332967 Iteration 2 RMS(Cart)= 0.00611201 RMS(Int)= 0.00036721 Iteration 3 RMS(Cart)= 0.00003109 RMS(Int)= 0.00036683 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00036683 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00344 0.00000 0.00277 0.00277 2.02478 R2 2.91018 0.01943 0.00000 0.01929 0.01927 2.92945 R3 2.56096 -0.03824 0.00000 -0.02283 -0.02283 2.53813 R4 3.27472 0.06696 0.00000 0.15071 0.15119 3.42591 R5 2.02201 0.00260 0.00000 0.00210 0.00210 2.02410 R6 2.56096 -0.05519 0.00000 -0.03305 -0.03317 2.52779 R7 2.91018 -0.00341 0.00000 -0.00398 -0.00443 2.90575 R8 2.02201 0.00913 0.00000 0.00737 0.00737 2.02937 R9 2.02201 0.01144 0.00000 0.00923 0.00923 2.03124 R10 2.91018 0.00889 0.00000 0.00847 0.00822 2.91840 R11 2.02201 0.00210 0.00000 0.00170 0.00170 2.02370 R12 2.02201 -0.00339 0.00000 -0.00274 -0.00274 2.01927 R13 2.02201 0.00770 0.00000 0.00657 0.00693 2.02894 R14 2.02201 0.00480 0.00000 0.00388 0.00388 2.02588 R15 2.02201 0.01007 0.00000 0.00813 0.00813 2.03014 R16 2.02201 0.00803 0.00000 0.00648 0.00648 2.02849 A1 2.09440 -0.02260 0.00000 -0.02764 -0.02804 2.06636 A2 2.09440 -0.01680 0.00000 -0.01917 -0.01958 2.07481 A3 2.09440 0.03939 0.00000 0.04681 0.04641 2.14081 A4 2.09440 0.00295 0.00000 0.00555 0.00600 2.10040 A5 2.09440 -0.00486 0.00000 -0.00585 -0.00539 2.08900 A6 2.09440 0.00191 0.00000 0.00030 -0.00104 2.09336 A7 1.91063 0.00208 0.00000 0.01289 0.01317 1.92380 A8 1.91063 -0.02872 0.00000 -0.04201 -0.04199 1.86864 A9 1.91063 0.04417 0.00000 0.05389 0.05333 1.96397 A10 1.91063 0.00450 0.00000 -0.00237 -0.00249 1.90814 A11 1.91063 -0.02495 0.00000 -0.03338 -0.03362 1.87701 A12 1.91063 0.00293 0.00000 0.01098 0.01153 1.92216 A13 2.09440 -0.00017 0.00000 -0.00024 -0.00025 2.09415 A14 2.09440 0.00914 0.00000 0.01334 0.01334 2.10773 A15 2.09440 -0.00897 0.00000 -0.01310 -0.01311 2.08129 A16 2.09440 -0.03150 0.00000 -0.04690 -0.04740 2.04700 A17 2.09440 0.01541 0.00000 0.02294 0.02308 2.11748 A18 2.09440 0.01610 0.00000 0.02396 0.02409 2.11849 A19 1.91063 -0.00129 0.00000 -0.00263 -0.00399 1.90664 A20 1.91063 -0.01375 0.00000 -0.02590 -0.02524 1.88539 A21 1.91063 0.01546 0.00000 0.03005 0.03036 1.94099 A22 1.91063 0.01055 0.00000 0.01535 0.01561 1.92625 A23 1.91063 -0.00740 0.00000 -0.00896 -0.00864 1.90200 A24 1.91063 -0.00357 0.00000 -0.00792 -0.00793 1.90270 D1 -0.52360 0.00708 0.00000 0.02486 0.02510 -0.49850 D2 1.57080 -0.00373 0.00000 0.00413 0.00453 1.57533 D3 -2.61799 0.00932 0.00000 0.02485 0.02438 -2.59361 D4 2.61799 0.02308 0.00000 0.07841 0.07854 2.69653 D5 -1.57080 0.01227 0.00000 0.05768 0.05797 -1.51283 D6 0.52360 0.02533 0.00000 0.07840 0.07783 0.60142 D7 0.00000 0.00836 0.00000 0.02785 0.02792 0.02792 D8 -3.14159 0.00632 0.00000 0.02180 0.02187 -3.11972 D9 -3.14159 -0.00764 0.00000 -0.02570 -0.02577 3.11583 D10 0.00000 -0.00968 0.00000 -0.03175 -0.03182 -0.03182 D11 -3.14159 0.01157 0.00000 0.03611 0.03613 -3.10546 D12 0.00000 0.00402 0.00000 0.01369 0.01374 0.01374 D13 0.00000 0.00220 0.00000 0.00474 0.00465 0.00465 D14 -3.14159 -0.00536 0.00000 -0.01768 -0.01773 3.12386 D15 2.61799 0.00835 0.00000 0.02551 0.02560 2.64360 D16 0.52360 0.00464 0.00000 0.02418 0.02420 0.54780 D17 -1.57080 0.00796 0.00000 0.03133 0.03129 -1.53951 D18 -0.52360 0.01772 0.00000 0.05688 0.05688 -0.46672 D19 -2.61799 0.01401 0.00000 0.05555 0.05547 -2.56252 D20 1.57080 0.01734 0.00000 0.06270 0.06256 1.63336 D21 1.04720 0.02569 0.00000 0.06926 0.06854 1.11574 D22 -3.14159 0.01452 0.00000 0.04534 0.04465 -3.09694 D23 -1.04720 0.01208 0.00000 0.03956 0.03912 -1.00808 D24 -1.04720 0.01138 0.00000 0.04092 0.04099 -1.00621 D25 1.04720 0.00021 0.00000 0.01699 0.01710 1.06430 D26 3.14159 -0.00223 0.00000 0.01121 0.01156 -3.13003 D27 3.14159 0.01936 0.00000 0.05753 0.05751 -3.08408 D28 -1.04720 0.00819 0.00000 0.03361 0.03362 -1.01358 D29 1.04720 0.00575 0.00000 0.02783 0.02809 1.07529 Item Value Threshold Converged? Maximum Force 0.066957 0.000450 NO RMS Force 0.018075 0.000300 NO Maximum Displacement 0.383665 0.001800 NO RMS Displacement 0.119839 0.001200 NO Predicted change in Energy=-3.628345D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.469722 -4.417598 1.735064 2 1 0 0.814033 -5.202918 2.053478 3 6 0 3.550557 -4.550419 -0.496361 4 1 0 4.279409 -4.536664 -1.281130 5 6 0 1.282171 -3.832277 0.311919 6 1 0 0.870756 -4.576214 -0.344247 7 1 0 0.592663 -3.012035 0.396546 8 6 0 2.378241 -3.939913 2.601311 9 1 0 2.455314 -4.361390 3.582758 10 1 0 3.033754 -3.143567 2.322133 11 6 0 3.430748 -5.621505 0.295929 12 1 0 2.661650 -5.596293 1.044671 13 1 0 4.063291 -6.478433 0.174035 14 6 0 2.610897 -3.347875 -0.308453 15 1 0 2.435105 -2.909414 -1.273322 16 1 0 3.048730 -2.609956 0.336551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071468 0.000000 3 C 3.053977 3.796840 0.000000 4 H 4.123826 4.855135 1.071110 0.000000 5 C 1.550200 2.265136 2.512890 3.466612 0.000000 6 H 2.169667 2.478924 2.684239 3.535283 1.073899 7 H 2.129899 2.755793 3.451528 4.327954 1.074886 8 C 1.343121 2.083758 3.367879 4.363931 2.540526 9 H 2.094881 2.395969 4.227825 5.197639 3.514913 10 H 2.100953 3.039780 3.192213 4.059049 2.753784 11 C 2.714061 3.179841 1.337649 2.093853 2.796065 12 H 1.812915 2.141524 2.063683 3.024782 2.356192 13 H 3.662029 3.964458 2.104654 2.436119 3.841326 14 C 2.573432 3.499804 1.537654 2.267874 1.544351 15 H 3.500995 4.353807 2.130915 2.459566 2.166546 16 H 2.777891 3.829512 2.170477 2.800655 2.148350 6 7 8 9 10 6 H 0.000000 7 H 1.752931 0.000000 8 C 3.369525 2.985002 0.000000 9 H 4.240088 3.929653 1.070898 0.000000 10 H 3.720299 3.111931 1.068552 1.845769 0.000000 11 C 2.838313 3.856707 3.041431 3.652753 3.225412 12 H 2.485349 3.373302 2.290642 2.830097 2.790383 13 H 3.752244 4.910264 3.895529 4.322830 4.098244 14 C 2.130303 2.164043 2.978483 4.024046 2.672177 15 H 2.467507 2.488691 4.009731 5.068546 3.652465 16 H 3.012180 2.489485 2.710623 3.735977 2.056089 11 12 13 14 15 11 C 0.000000 12 H 1.073667 0.000000 13 H 1.072052 1.871036 0.000000 14 C 2.491351 2.624672 3.484629 0.000000 15 H 3.287749 3.555803 4.181355 1.074301 0.000000 16 H 3.035954 3.093457 4.002607 1.073430 1.748686 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 -1.358376 -0.046776 -0.464991 2 1 0 -1.838749 -0.388190 -1.359821 3 6 0 1.611203 -0.246832 0.219370 4 1 0 2.644550 -0.273103 0.500050 5 6 0 -0.343236 1.119873 -0.572403 6 1 0 0.118424 1.122223 -1.542003 7 1 0 -0.895885 2.032144 -0.439285 8 6 0 -1.701913 -0.602918 0.708322 9 1 0 -2.425871 -1.391578 0.735213 10 1 0 -1.256532 -0.271680 1.621405 11 6 0 1.048833 -1.297957 -0.387408 12 1 0 0.019261 -1.205886 -0.677692 13 1 0 1.609671 -2.187916 -0.594113 14 6 0 0.783373 1.022601 0.479409 15 1 0 1.440240 1.869255 0.403077 16 1 0 0.345585 1.006785 1.459380 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0474597 3.1120799 2.4638957 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.1475332417 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.656492999 A.U. after 13 cycles Convg = 0.4716D-08 -V/T = 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011350672 0.041426232 0.023732249 2 1 -0.003612144 -0.002306002 -0.002352128 3 6 -0.008543115 -0.017706866 0.024416223 4 1 0.002940233 0.005460615 -0.000275511 5 6 0.007534084 -0.003585604 0.015169476 6 1 -0.005732466 -0.004297986 -0.001413880 7 1 -0.006487031 0.005231226 -0.002184055 8 6 -0.038250205 -0.007737532 -0.015614886 9 1 0.002838822 0.002253882 0.002270308 10 1 0.004332609 -0.000436042 0.004114890 11 6 0.006271238 0.012094417 -0.030599967 12 1 0.023434133 -0.020641896 -0.011969555 13 1 -0.000345140 -0.001928359 0.001567718 14 6 0.002114806 -0.020781153 -0.002094794 15 1 -0.004233846 0.006256017 -0.004144672 16 1 0.006387350 0.006699050 -0.000621417 ------------------------------------------------------------------- Cartesian Forces: Max 0.041426232 RMS 0.013345826 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.040950016 RMS 0.008536101 Search for a local minimum. Step number 2 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.62D-02 DEPred=-3.63D-02 R= 7.22D-01 SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 8.9987D-01 Trust test= 7.22D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 Use linear search instead of GDIIS. Linear search step of 0.552 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 1.84191. Iteration 1 RMS(Cart)= 0.19063463 RMS(Int)= 0.00962717 Iteration 2 RMS(Cart)= 0.01853210 RMS(Int)= 0.00153277 Iteration 3 RMS(Cart)= 0.00021927 RMS(Int)= 0.00152931 Iteration 4 RMS(Cart)= 0.00000025 RMS(Int)= 0.00152931 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02478 0.00320 0.00511 0.00000 0.00511 2.02989 R2 2.92945 -0.00521 0.03550 0.00000 0.03498 2.96443 R3 2.53813 -0.02908 -0.04204 0.00000 -0.04204 2.49609 R4 3.42591 0.04095 0.27848 0.00000 0.28038 3.70629 R5 2.02410 0.00227 0.00386 0.00000 0.00386 2.02797 R6 2.52779 -0.02820 -0.06109 0.00000 -0.06141 2.46638 R7 2.90575 -0.00483 -0.00817 0.00000 -0.00992 2.89583 R8 2.02937 0.00604 0.01357 0.00000 0.01357 2.04295 R9 2.03124 0.00798 0.01701 0.00000 0.01701 2.04825 R10 2.91840 0.00298 0.01514 0.00000 0.01417 2.93257 R11 2.02370 0.00140 0.00313 0.00000 0.00313 2.02683 R12 2.01927 0.00126 -0.00504 0.00000 -0.00504 2.01423 R13 2.02894 0.00517 0.01276 0.00000 0.01433 2.04327 R14 2.02588 0.00116 0.00714 0.00000 0.00714 2.03302 R15 2.03014 0.00697 0.01497 0.00000 0.01497 2.04511 R16 2.02849 0.00684 0.01194 0.00000 0.01194 2.04043 A1 2.06636 -0.01172 -0.05165 0.00000 -0.05352 2.01283 A2 2.07481 -0.00449 -0.03606 0.00000 -0.03804 2.03677 A3 2.14081 0.01595 0.08549 0.00000 0.08357 2.22438 A4 2.10040 0.00196 0.01106 0.00000 0.01248 2.11288 A5 2.08900 -0.00635 -0.00993 0.00000 -0.00849 2.08051 A6 2.09336 0.00433 -0.00191 0.00000 -0.00702 2.08633 A7 1.92380 -0.00224 0.02425 0.00000 0.02538 1.94918 A8 1.86864 -0.00637 -0.07735 0.00000 -0.07754 1.79110 A9 1.96397 0.01312 0.09824 0.00000 0.09609 2.06006 A10 1.90814 0.00000 -0.00458 0.00000 -0.00483 1.90332 A11 1.87701 -0.00466 -0.06192 0.00000 -0.06320 1.81381 A12 1.92216 0.00001 0.02124 0.00000 0.02362 1.94579 A13 2.09415 0.00168 -0.00046 0.00000 -0.00048 2.09367 A14 2.10773 0.00478 0.02457 0.00000 0.02454 2.13228 A15 2.08129 -0.00647 -0.02414 0.00000 -0.02417 2.05712 A16 2.04700 -0.00864 -0.08730 0.00000 -0.08905 1.95795 A17 2.11748 0.00660 0.04251 0.00000 0.04278 2.16025 A18 2.11849 0.00209 0.04438 0.00000 0.04464 2.16313 A19 1.90664 0.00418 -0.00736 0.00000 -0.01263 1.89401 A20 1.88539 -0.00189 -0.04650 0.00000 -0.04377 1.84162 A21 1.94099 0.00028 0.05591 0.00000 0.05719 1.99818 A22 1.92625 -0.00183 0.02876 0.00000 0.02935 1.95560 A23 1.90200 0.00076 -0.01591 0.00000 -0.01442 1.88758 A24 1.90270 -0.00156 -0.01461 0.00000 -0.01445 1.88825 D1 -0.49850 0.00363 0.04623 0.00000 0.04759 -0.45091 D2 1.57533 -0.00136 0.00834 0.00000 0.01020 1.58553 D3 -2.59361 0.00237 0.04491 0.00000 0.04249 -2.55112 D4 2.69653 0.00949 0.14466 0.00000 0.14549 2.84203 D5 -1.51283 0.00450 0.10678 0.00000 0.10811 -1.40472 D6 0.60142 0.00823 0.14335 0.00000 0.14039 0.74181 D7 0.02792 0.00272 0.05143 0.00000 0.05171 0.07963 D8 -3.11972 0.00149 0.04028 0.00000 0.04056 -3.07916 D9 3.11583 -0.00338 -0.04746 0.00000 -0.04774 3.06808 D10 -0.03182 -0.00460 -0.05861 0.00000 -0.05889 -0.09071 D11 -3.10546 -0.00109 0.06654 0.00000 0.06642 -3.03904 D12 0.01374 0.00116 0.02532 0.00000 0.02559 0.03933 D13 0.00465 -0.00345 0.00856 0.00000 0.00789 0.01254 D14 3.12386 -0.00120 -0.03267 0.00000 -0.03295 3.09091 D15 2.64360 0.00080 0.04716 0.00000 0.04747 2.69107 D16 0.54780 0.00171 0.04457 0.00000 0.04443 0.59223 D17 -1.53951 0.00466 0.05763 0.00000 0.05750 -1.48200 D18 -0.46672 0.00300 0.10476 0.00000 0.10453 -0.36219 D19 -2.56252 0.00391 0.10217 0.00000 0.10149 -2.46103 D20 1.63336 0.00686 0.11523 0.00000 0.11457 1.74793 D21 1.11574 0.00518 0.12625 0.00000 0.12312 1.23886 D22 -3.09694 0.00433 0.08225 0.00000 0.07905 -3.01789 D23 -1.00808 0.00177 0.07205 0.00000 0.06985 -0.93823 D24 -1.00621 0.00294 0.07549 0.00000 0.07603 -0.93018 D25 1.06430 0.00209 0.03149 0.00000 0.03197 1.09627 D26 -3.13003 -0.00047 0.02130 0.00000 0.02276 -3.10726 D27 -3.08408 0.00570 0.10593 0.00000 0.10623 -2.97785 D28 -1.01358 0.00485 0.06193 0.00000 0.06217 -0.95141 D29 1.07529 0.00230 0.05174 0.00000 0.05296 1.12825 Item Value Threshold Converged? Maximum Force 0.040950 0.000450 NO RMS Force 0.008536 0.000300 NO Maximum Displacement 0.635344 0.001800 NO RMS Displacement 0.204259 0.001200 NO Predicted change in Energy=-1.137059D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.536048 -4.373208 1.859453 2 1 0 0.886306 -5.181224 2.140148 3 6 0 3.585556 -4.586181 -0.625837 4 1 0 4.278127 -4.541598 -1.444385 5 6 0 1.399534 -3.887303 0.374154 6 1 0 1.028210 -4.671942 -0.270203 7 1 0 0.651365 -3.106551 0.448180 8 6 0 2.231950 -3.807067 2.828941 9 1 0 2.187345 -4.205898 3.823582 10 1 0 2.860196 -2.963078 2.658342 11 6 0 3.436093 -5.679602 0.070951 12 1 0 2.633904 -5.598155 0.791343 13 1 0 4.004489 -6.577618 -0.096092 14 6 0 2.677008 -3.383663 -0.348786 15 1 0 2.454136 -2.959540 -1.319176 16 1 0 3.126774 -2.613843 0.260266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074171 0.000000 3 C 3.228391 3.910332 0.000000 4 H 4.296823 4.976187 1.073155 0.000000 5 C 1.568711 2.248637 2.503419 3.467201 0.000000 6 H 2.209655 2.467650 2.583379 3.457983 1.081080 7 H 2.092552 2.687419 3.457209 4.335269 1.083886 8 C 1.320872 2.042915 3.791406 4.794547 2.593325 9 H 2.076050 2.340494 4.679416 5.677635 3.552563 10 H 2.092859 3.014123 3.734494 4.618941 2.864479 11 C 2.918145 3.321350 1.305152 2.073720 2.729806 12 H 1.961285 2.246598 1.984473 2.969556 2.150519 13 H 3.844057 4.083350 2.102845 2.457265 3.774218 14 C 2.675314 3.554241 1.532406 2.259365 1.551849 15 H 3.597920 4.400101 2.099236 2.417752 2.200067 16 H 2.860625 3.891671 2.210380 2.819164 2.148961 6 7 8 9 10 6 H 0.000000 7 H 1.763103 0.000000 8 C 3.435359 2.942277 0.000000 9 H 4.280171 3.867963 1.072552 0.000000 10 H 3.853928 3.127992 1.065886 1.831697 0.000000 11 C 2.632425 3.810196 3.544412 4.220594 3.795491 12 H 2.136119 3.202547 2.742511 3.366343 3.237364 13 H 3.538383 4.856745 4.401552 4.928581 4.686279 14 C 2.093889 2.194350 3.236556 4.280712 3.041919 15 H 2.462910 2.528862 4.239639 5.298353 3.998193 16 H 2.986827 2.530953 2.970284 4.014273 2.437991 11 12 13 14 15 11 C 0.000000 12 H 1.081252 0.000000 13 H 1.075830 1.904046 0.000000 14 C 2.454328 2.491130 3.468056 0.000000 15 H 3.208649 3.383622 4.121895 1.082224 0.000000 16 H 3.087134 3.071007 4.075401 1.079749 1.751167 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 1.412491 -0.153365 0.455561 2 1 0 1.787022 -0.613538 1.351000 3 6 0 -1.719733 -0.187278 -0.325803 4 1 0 -2.735824 -0.116370 -0.663727 5 6 0 0.290656 0.921539 0.672178 6 1 0 -0.257490 0.747809 1.587650 7 1 0 0.858077 1.840005 0.768412 8 6 0 2.048067 -0.435841 -0.667360 9 1 0 2.846577 -1.151902 -0.665288 10 1 0 1.785976 0.015389 -1.596776 11 6 0 -1.273416 -1.274120 0.242527 12 1 0 -0.266046 -1.154937 0.616833 13 1 0 -1.862947 -2.163881 0.377395 14 6 0 -0.816577 1.047979 -0.407767 15 1 0 -1.466303 1.894227 -0.226303 16 1 0 -0.337964 1.189721 -1.365209 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5692964 2.5895908 2.2000453 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.2140080536 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.662531006 A.U. after 13 cycles Convg = 0.7815D-08 -V/T = 2.0016 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 -0.005236088 0.015012358 -0.006139139 2 1 -0.001024597 -0.004409252 -0.005128129 3 6 0.004739737 0.012931884 -0.003569880 4 1 0.003933569 0.006546205 0.001708651 5 6 -0.006119055 0.007056628 0.012131574 6 1 -0.009327981 -0.002736851 0.008386199 7 1 -0.000530118 0.003408772 -0.009076706 8 6 -0.005709961 -0.004958733 -0.011083038 9 1 0.000984244 0.002618438 0.001411638 10 1 0.005246306 0.003828636 0.000935354 11 6 -0.009186611 -0.007843095 0.001275100 12 1 0.023554978 -0.027730374 -0.000514740 13 1 -0.003706095 0.001752082 0.004233137 14 6 0.002255169 -0.011386875 0.004788021 15 1 -0.009930645 0.005366872 0.002680859 16 1 0.010057148 0.000543303 -0.002038900 ------------------------------------------------------------------- Cartesian Forces: Max 0.027730374 RMS 0.008205179 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.030110736 RMS 0.009523462 Search for a local minimum. Step number 3 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00264 0.00756 0.01256 0.01440 Eigenvalues --- 0.02680 0.02682 0.02688 0.02784 0.03798 Eigenvalues --- 0.04791 0.05282 0.05567 0.06510 0.08591 Eigenvalues --- 0.09953 0.12653 0.14174 0.15675 0.15929 Eigenvalues --- 0.15985 0.16000 0.16005 0.17548 0.21505 Eigenvalues --- 0.21965 0.25101 0.28177 0.28512 0.31141 Eigenvalues --- 0.36612 0.36984 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37388 Eigenvalues --- 0.52857 0.567201000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.10007784D-02 EMin= 2.36571542D-03 Quartic linear search produced a step of -0.37315. Iteration 1 RMS(Cart)= 0.11873225 RMS(Int)= 0.00918714 Iteration 2 RMS(Cart)= 0.01666419 RMS(Int)= 0.00287574 Iteration 3 RMS(Cart)= 0.00043525 RMS(Int)= 0.00286589 Iteration 4 RMS(Cart)= 0.00000468 RMS(Int)= 0.00286589 Iteration 5 RMS(Cart)= 0.00000006 RMS(Int)= 0.00286589 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02989 0.00260 -0.00191 0.00876 0.00686 2.03675 R2 2.96443 -0.03011 -0.01305 -0.05190 -0.06526 2.89918 R3 2.49609 -0.00550 0.01569 -0.04047 -0.02478 2.47131 R4 3.70629 0.02533 -0.10462 0.35862 0.25814 3.96443 R5 2.02797 0.00151 -0.00144 0.00579 0.00435 2.03232 R6 2.46638 0.02551 0.02292 -0.01257 0.00912 2.47550 R7 2.89583 -0.00116 0.00370 -0.00239 -0.00268 2.89315 R8 2.04295 0.00019 -0.00506 0.01072 0.00566 2.04860 R9 2.04825 0.00220 -0.00635 0.01678 0.01043 2.05868 R10 2.93257 -0.00551 -0.00529 0.00273 -0.00500 2.92757 R11 2.02683 0.00029 -0.00117 0.00285 0.00168 2.02851 R12 2.01423 0.00597 0.00188 0.00872 0.01060 2.02483 R13 2.04327 0.00099 -0.00535 0.00465 0.00231 2.04558 R14 2.03302 -0.00408 -0.00266 -0.00270 -0.00537 2.02766 R15 2.04511 0.00174 -0.00559 0.01442 0.00884 2.05394 R16 2.04043 0.00343 -0.00446 0.01588 0.01143 2.05186 A1 2.01283 -0.00120 0.01997 -0.04438 -0.02400 1.98883 A2 2.03677 0.00987 0.01420 0.01197 0.02660 2.06337 A3 2.22438 -0.00858 -0.03119 0.02890 -0.00188 2.22250 A4 2.11288 -0.00113 -0.00466 -0.00268 -0.00264 2.11024 A5 2.08051 -0.01146 0.00317 -0.06033 -0.05249 2.02802 A6 2.08633 0.01290 0.00262 0.06663 0.05838 2.14471 A7 1.94918 -0.00593 -0.00947 -0.03452 -0.04331 1.90586 A8 1.79110 0.01848 0.02893 0.02317 0.05542 1.84652 A9 2.06006 -0.02354 -0.03586 0.00558 -0.03533 2.02473 A10 1.90332 -0.00611 0.00180 -0.02379 -0.02222 1.88110 A11 1.81381 0.01857 0.02358 0.02941 0.05439 1.86820 A12 1.94579 -0.00212 -0.00881 -0.00498 -0.01249 1.93330 A13 2.09367 0.00243 0.00018 0.01157 0.01174 2.10541 A14 2.13228 0.00106 -0.00916 0.02029 0.01113 2.14340 A15 2.05712 -0.00349 0.00902 -0.03205 -0.02303 2.03409 A16 1.95795 0.02039 0.03323 0.03838 0.06355 2.02150 A17 2.16025 -0.00555 -0.01596 0.00414 -0.01413 2.14612 A18 2.16313 -0.01411 -0.01666 -0.03343 -0.05241 2.11072 A19 1.89401 0.00989 0.00471 0.07085 0.06402 1.95803 A20 1.84162 0.00986 0.01633 0.02040 0.04257 1.88418 A21 1.99818 -0.01506 -0.02134 -0.03987 -0.06027 1.93791 A22 1.95560 -0.01515 -0.01095 -0.06052 -0.06901 1.88659 A23 1.88758 0.00898 0.00538 0.03069 0.04004 1.92762 A24 1.88825 0.00032 0.00539 -0.02637 -0.02239 1.86586 D1 -0.45091 0.00138 -0.01776 0.04390 0.02541 -0.42550 D2 1.58553 0.00188 -0.00381 0.01352 0.00929 1.59482 D3 -2.55112 -0.00086 -0.01585 0.02860 0.01365 -2.53747 D4 2.84203 -0.00025 -0.05429 0.07237 0.01751 2.85954 D5 -1.40472 0.00025 -0.04034 0.04199 0.00139 -1.40333 D6 0.74181 -0.00249 -0.05239 0.05707 0.00575 0.74757 D7 0.07963 -0.00139 -0.01929 0.00146 -0.01793 0.06170 D8 -3.07916 -0.00166 -0.01513 -0.01212 -0.02735 -3.10651 D9 3.06808 -0.00059 0.01782 -0.03152 -0.01361 3.05447 D10 -0.09071 -0.00086 0.02197 -0.04510 -0.02303 -0.11374 D11 -3.03904 -0.01257 -0.02479 -0.16252 -0.18745 3.05670 D12 0.03933 -0.00073 -0.00955 -0.00896 -0.01929 0.02004 D13 0.01254 -0.00904 -0.00294 -0.11867 -0.12043 -0.10789 D14 3.09091 0.00279 0.01230 0.03488 0.04773 3.13864 D15 2.69107 -0.00610 -0.01771 -0.03053 -0.04621 2.64485 D16 0.59223 0.00115 -0.01658 -0.00729 -0.02423 0.56800 D17 -1.48200 0.00268 -0.02146 0.03423 0.01005 -1.47196 D18 -0.36219 -0.01007 -0.03901 -0.07640 -0.11256 -0.47475 D19 -2.46103 -0.00281 -0.03787 -0.05316 -0.09057 -2.55161 D20 1.74793 -0.00129 -0.04275 -0.01163 -0.05630 1.69163 D21 1.23886 -0.01256 -0.04594 -0.02720 -0.07456 1.16429 D22 -3.01789 -0.00309 -0.02950 0.00671 -0.02556 -3.04345 D23 -0.93823 -0.00600 -0.02606 -0.04241 -0.06957 -1.00780 D24 -0.93018 -0.00426 -0.02837 -0.00950 -0.03755 -0.96773 D25 1.09627 0.00520 -0.01193 0.02441 0.01145 1.10771 D26 -3.10726 0.00229 -0.00849 -0.02471 -0.03256 -3.13982 D27 -2.97785 -0.00665 -0.03964 0.00412 -0.03620 -3.01405 D28 -0.95141 0.00282 -0.02320 0.03804 0.01280 -0.93861 D29 1.12825 -0.00009 -0.01976 -0.01108 -0.03120 1.09705 Item Value Threshold Converged? Maximum Force 0.030111 0.000450 NO RMS Force 0.009523 0.000300 NO Maximum Displacement 0.511770 0.001800 NO RMS Displacement 0.131477 0.001200 NO Predicted change in Energy=-1.580462D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.471285 -4.346850 1.804993 2 1 0 0.762694 -5.118059 2.059529 3 6 0 3.550362 -4.615491 -0.605567 4 1 0 4.203261 -4.537776 -1.456621 5 6 0 1.327428 -3.817088 0.372387 6 1 0 0.855592 -4.575189 -0.242323 7 1 0 0.646107 -2.969457 0.436634 8 6 0 2.233408 -3.869438 2.754457 9 1 0 2.191764 -4.277559 3.746414 10 1 0 2.940075 -3.080898 2.590372 11 6 0 3.530956 -5.698650 0.130938 12 1 0 2.904721 -5.657969 1.012936 13 1 0 4.164094 -6.544190 -0.057489 14 6 0 2.643455 -3.411550 -0.337290 15 1 0 2.387060 -2.965273 -1.294604 16 1 0 3.164780 -2.651035 0.236115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077800 0.000000 3 C 3.194609 3.889268 0.000000 4 H 4.258905 4.953538 1.075458 0.000000 5 C 1.534178 2.204064 2.556418 3.483543 0.000000 6 H 2.150051 2.366825 2.719440 3.561292 1.084073 7 H 2.109630 2.695158 3.497185 4.324047 1.089406 8 C 1.307760 2.050605 3.685203 4.696826 2.549078 9 H 2.071957 2.365219 4.571621 5.584389 3.513285 10 H 2.092081 3.028665 3.597422 4.482888 2.839378 11 C 2.978602 3.423423 1.309981 2.078452 2.907595 12 H 2.097886 2.444410 2.030557 3.006617 2.507389 13 H 3.943142 4.252663 2.096888 2.446385 3.958353 14 C 2.614985 3.492016 1.530989 2.225822 1.549203 15 H 3.514954 4.303866 2.133368 2.407821 2.151108 16 H 2.864453 3.896288 2.171678 2.739268 2.180392 6 7 8 9 10 6 H 0.000000 7 H 1.755917 0.000000 8 C 3.373003 2.949881 0.000000 9 H 4.217104 3.880056 1.073441 0.000000 10 H 3.821274 3.148540 1.071493 1.824390 0.000000 11 C 2.925587 3.983001 3.451449 4.109088 3.640135 12 H 2.635719 3.558308 2.585034 3.144159 3.021729 13 H 3.854519 5.039753 4.334616 4.847410 4.528111 14 C 2.135305 2.187191 3.152253 4.198885 2.961169 15 H 2.458560 2.455223 4.151628 5.212686 3.925842 16 H 3.043619 2.546628 2.948560 3.989303 2.403706 11 12 13 14 15 11 C 0.000000 12 H 1.082472 0.000000 13 H 1.072990 1.875426 0.000000 14 C 2.497543 2.633964 3.493432 0.000000 15 H 3.288163 3.583758 4.182936 1.086900 0.000000 16 H 3.071335 3.116525 4.030073 1.085797 1.745478 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 -1.409392 -0.110349 -0.457124 2 1 0 -1.806661 -0.437750 -1.404034 3 6 0 1.709881 -0.146266 0.231622 4 1 0 2.731612 0.004858 0.531351 5 6 0 -0.405872 1.044736 -0.568614 6 1 0 0.038235 1.036926 -1.557514 7 1 0 -0.992849 1.957674 -0.474771 8 6 0 -1.923376 -0.611855 0.635829 9 1 0 -2.680261 -1.371393 0.585789 10 1 0 -1.606380 -0.315546 1.615529 11 6 0 1.328245 -1.275056 -0.312655 12 1 0 0.267679 -1.369721 -0.507550 13 1 0 1.993994 -2.101620 -0.470383 14 6 0 0.759233 1.033335 0.452381 15 1 0 1.328309 1.950604 0.325414 16 1 0 0.374001 1.038701 1.467528 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3265554 2.6992891 2.1997672 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.0683872428 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.676411123 A.U. after 13 cycles Convg = 0.7956D-08 -V/T = 2.0016 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 -0.020495619 0.005689211 -0.006892770 2 1 0.001860103 -0.001860606 -0.000930513 3 6 -0.001939907 0.010061432 -0.005971489 4 1 0.000009838 0.000921154 -0.000392525 5 6 0.003143609 -0.001303033 0.006589529 6 1 -0.001404332 0.000416577 0.002147064 7 1 0.002463732 -0.000114879 -0.004551794 8 6 0.006232104 0.003481890 0.006476931 9 1 0.000950413 0.001108810 0.000666801 10 1 0.001399512 0.001289382 -0.000031169 11 6 -0.000935769 0.001907813 0.012107656 12 1 0.010234904 -0.017474491 -0.010326609 13 1 -0.001949682 -0.000508529 0.000910214 14 6 -0.000707450 -0.003596629 -0.001020973 15 1 -0.000237897 0.000822552 0.001697031 16 1 0.001376440 -0.000840655 -0.000477383 ------------------------------------------------------------------- Cartesian Forces: Max 0.020495619 RMS 0.005647151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.013955766 RMS 0.003666795 Search for a local minimum. Step number 4 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.39D-02 DEPred=-1.58D-02 R= 8.78D-01 SS= 1.41D+00 RLast= 4.60D-01 DXNew= 8.4853D-01 1.3811D+00 Trust test= 8.78D-01 RLast= 4.60D-01 DXMaxT set to 8.49D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00245 0.00286 0.00629 0.01299 0.01435 Eigenvalues --- 0.02679 0.02685 0.02695 0.03396 0.03846 Eigenvalues --- 0.04610 0.05307 0.05385 0.06174 0.09180 Eigenvalues --- 0.09778 0.12851 0.15005 0.15801 0.15838 Eigenvalues --- 0.15967 0.16000 0.16030 0.16875 0.20702 Eigenvalues --- 0.22028 0.22989 0.27613 0.28526 0.29353 Eigenvalues --- 0.37013 0.37039 0.37204 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37232 0.37357 Eigenvalues --- 0.52734 0.553371000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.06077064D-02 EMin= 2.44625625D-03 Quartic linear search produced a step of 0.23581. Iteration 1 RMS(Cart)= 0.13003211 RMS(Int)= 0.01182149 Iteration 2 RMS(Cart)= 0.01614601 RMS(Int)= 0.00321657 Iteration 3 RMS(Cart)= 0.00029899 RMS(Int)= 0.00321111 Iteration 4 RMS(Cart)= 0.00000424 RMS(Int)= 0.00321111 Iteration 5 RMS(Cart)= 0.00000006 RMS(Int)= 0.00321111 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03675 -0.00011 0.00162 -0.00034 0.00128 2.03802 R2 2.89918 -0.00597 -0.01539 -0.04327 -0.05904 2.84014 R3 2.47131 0.01231 -0.00584 0.03241 0.02656 2.49787 R4 3.96443 0.01396 0.06087 0.20164 0.26734 4.23177 R5 2.03232 0.00038 0.00103 0.00113 0.00215 2.03448 R6 2.47550 0.01059 0.00215 0.03730 0.03751 2.51301 R7 2.89315 -0.00557 -0.00063 -0.02304 -0.02834 2.86481 R8 2.04860 -0.00090 0.00133 -0.00480 -0.00347 2.04513 R9 2.05868 -0.00190 0.00246 -0.00804 -0.00558 2.05310 R10 2.92757 -0.00395 -0.00118 -0.02103 -0.02445 2.90312 R11 2.02851 0.00016 0.00040 0.00012 0.00052 2.02903 R12 2.02483 0.00188 0.00250 0.00892 0.01142 2.03625 R13 2.04558 -0.00485 0.00054 -0.01768 -0.01449 2.03109 R14 2.02766 -0.00091 -0.00127 -0.00531 -0.00657 2.02109 R15 2.05394 -0.00110 0.00208 -0.00529 -0.00320 2.05074 R16 2.05186 -0.00018 0.00270 -0.00120 0.00149 2.05335 A1 1.98883 0.00291 -0.00566 0.02551 0.01893 2.00775 A2 2.06337 0.00316 0.00627 0.03313 0.03852 2.10189 A3 2.22250 -0.00598 -0.00044 -0.04908 -0.05042 2.17208 A4 2.11024 -0.00038 -0.00062 -0.00228 0.00306 2.11330 A5 2.02802 -0.00213 -0.01238 -0.01882 -0.02520 2.00282 A6 2.14471 0.00251 0.01377 0.02140 0.02232 2.16703 A7 1.90586 0.00038 -0.01021 -0.00567 -0.01497 1.89089 A8 1.84652 0.00456 0.01307 0.05740 0.07233 1.91885 A9 2.02473 -0.00500 -0.00833 -0.05434 -0.06698 1.95775 A10 1.88110 -0.00113 -0.00524 -0.01041 -0.01561 1.86549 A11 1.86820 0.00359 0.01283 0.05245 0.06650 1.93470 A12 1.93330 -0.00231 -0.00295 -0.03872 -0.03929 1.89401 A13 2.10541 0.00194 0.00277 0.01643 0.01920 2.12461 A14 2.14340 -0.00067 0.00262 -0.00838 -0.00576 2.13764 A15 2.03409 -0.00127 -0.00543 -0.00796 -0.01340 2.02069 A16 2.02150 0.00888 0.01499 0.09650 0.10291 2.12441 A17 2.14612 -0.00236 -0.00333 -0.02414 -0.02808 2.11804 A18 2.11072 -0.00592 -0.01236 -0.05713 -0.07009 2.04063 A19 1.95803 0.00098 0.01510 0.01831 0.02004 1.97807 A20 1.88418 -0.00001 0.01004 0.02834 0.04398 1.92816 A21 1.93791 -0.00083 -0.01421 -0.03685 -0.04841 1.88950 A22 1.88659 0.00072 -0.01627 -0.00121 -0.01542 1.87117 A23 1.92762 -0.00069 0.00944 -0.00084 0.01325 1.94087 A24 1.86586 -0.00015 -0.00528 -0.00724 -0.01366 1.85221 D1 -0.42550 0.00121 0.00599 0.08299 0.08838 -0.33712 D2 1.59482 0.00246 0.00219 0.09816 0.10090 1.69572 D3 -2.53747 -0.00031 0.00322 0.05648 0.05913 -2.47834 D4 2.85954 0.00006 0.00413 -0.00094 0.00300 2.86254 D5 -1.40333 0.00131 0.00033 0.01424 0.01553 -1.38780 D6 0.74757 -0.00146 0.00136 -0.02745 -0.02624 0.72132 D7 0.06170 -0.00077 -0.00423 -0.05376 -0.05830 0.00340 D8 -3.10651 -0.00065 -0.00645 -0.05005 -0.05682 3.11985 D9 3.05447 0.00037 -0.00321 0.03239 0.02950 3.08397 D10 -0.11374 0.00048 -0.00543 0.03610 0.03098 -0.08276 D11 3.05670 0.00519 -0.04420 0.12034 0.07485 3.13155 D12 0.02004 -0.00101 -0.00455 -0.04090 -0.04591 -0.02587 D13 -0.10789 0.00493 -0.02840 0.13664 0.10788 0.00000 D14 3.13864 -0.00127 0.01126 -0.02460 -0.01287 3.12577 D15 2.64485 0.00230 -0.01090 0.15372 0.14337 2.78823 D16 0.56800 0.00084 -0.00571 0.12598 0.12000 0.68800 D17 -1.47196 0.00150 0.00237 0.13843 0.13872 -1.33324 D18 -0.47475 0.00253 -0.02654 0.13795 0.11192 -0.36283 D19 -2.55161 0.00107 -0.02136 0.11021 0.08854 -2.46306 D20 1.69163 0.00173 -0.01328 0.12266 0.10726 1.79888 D21 1.16429 0.00000 -0.01758 0.03177 0.00980 1.17409 D22 -3.04345 0.00103 -0.00603 0.07694 0.06665 -2.97680 D23 -1.00780 0.00089 -0.01640 0.06707 0.04850 -0.95930 D24 -0.96773 0.00009 -0.00886 0.03514 0.02559 -0.94214 D25 1.10771 0.00112 0.00270 0.08032 0.08244 1.19015 D26 -3.13982 0.00097 -0.00768 0.07044 0.06429 -3.07553 D27 -3.01405 0.00059 -0.00854 0.03788 0.02836 -2.98569 D28 -0.93861 0.00163 0.00302 0.08305 0.08520 -0.85340 D29 1.09705 0.00148 -0.00736 0.07318 0.06705 1.16410 Item Value Threshold Converged? Maximum Force 0.013956 0.000450 NO RMS Force 0.003667 0.000300 NO Maximum Displacement 0.547702 0.001800 NO RMS Displacement 0.139843 0.001200 NO Predicted change in Energy=-6.925047D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.470676 -4.337010 1.781297 2 1 0 0.839473 -5.167876 2.053983 3 6 0 3.558533 -4.589143 -0.513505 4 1 0 4.324009 -4.406013 -1.248061 5 6 0 1.290370 -3.835694 0.375952 6 1 0 0.807502 -4.612001 -0.203206 7 1 0 0.623877 -2.977707 0.371240 8 6 0 2.279850 -3.790380 2.672156 9 1 0 2.336297 -4.152940 3.681227 10 1 0 2.938429 -2.972451 2.430591 11 6 0 3.477516 -5.757118 0.117142 12 1 0 2.723225 -5.947800 0.858692 13 1 0 4.153779 -6.556114 -0.102249 14 6 0 2.622700 -3.422133 -0.267455 15 1 0 2.386739 -2.921416 -1.200876 16 1 0 3.144064 -2.690676 0.343952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078476 0.000000 3 C 3.112689 3.784205 0.000000 4 H 4.162125 4.860650 1.076598 0.000000 5 C 1.502938 2.189475 2.550173 3.487929 0.000000 6 H 2.110372 2.324848 2.768569 3.674231 1.082238 7 H 2.133784 2.770369 3.462904 4.284060 1.086452 8 C 1.321816 2.086701 3.524413 4.463820 2.500735 9 H 2.095929 2.432797 4.390890 5.320989 3.481300 10 H 2.106634 3.060611 3.415542 4.184186 2.771792 11 C 2.968758 3.325331 1.329829 2.099004 2.922749 12 H 2.239358 2.363371 2.103952 3.062356 2.597519 13 H 3.958688 4.190604 2.095811 2.442293 3.978501 14 C 2.522210 3.408311 1.515993 2.196374 1.536264 15 H 3.425848 4.246730 2.151022 2.441162 2.127044 16 H 2.752563 3.791023 2.123957 2.620908 2.179053 6 7 8 9 10 6 H 0.000000 7 H 1.742018 0.000000 8 C 3.333253 2.949050 0.000000 9 H 4.199616 3.907630 1.073714 0.000000 10 H 3.763756 3.098081 1.077537 1.822144 0.000000 11 C 2.922822 3.991610 3.439558 4.071667 3.660196 12 H 2.565537 3.669649 2.853015 3.367186 3.371926 13 H 3.871348 5.048702 4.342605 4.836650 4.553570 14 C 2.171372 2.144934 2.982359 4.025941 2.753426 15 H 2.519407 2.362710 3.970755 5.035288 3.673488 16 H 3.074149 2.536626 2.716016 3.732038 2.115596 11 12 13 14 15 11 C 0.000000 12 H 1.074807 0.000000 13 H 1.069513 1.827550 0.000000 14 C 2.516104 2.767184 3.491895 0.000000 15 H 3.311823 3.676145 4.188131 1.085205 0.000000 16 H 3.092847 3.324292 4.019979 1.086586 1.735878 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 -1.367007 -0.208853 -0.469356 2 1 0 -1.682420 -0.680242 -1.386644 3 6 0 1.643759 -0.050891 0.304704 4 1 0 2.583802 0.147189 0.790653 5 6 0 -0.481102 0.992655 -0.643640 6 1 0 -0.052389 0.958466 -1.636753 7 1 0 -1.073813 1.901420 -0.586917 8 6 0 -1.807124 -0.650633 0.696117 9 1 0 -2.481089 -1.483520 0.766347 10 1 0 -1.498444 -0.217321 1.633156 11 6 0 1.428880 -1.197789 -0.333183 12 1 0 0.491306 -1.409951 -0.813966 13 1 0 2.189189 -1.946741 -0.402885 14 6 0 0.620195 1.060869 0.425285 15 1 0 1.099445 2.029954 0.331140 16 1 0 0.198804 1.028596 1.426313 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2388196 2.7861187 2.3177989 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.5375339057 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.679593145 A.U. after 13 cycles Convg = 0.4852D-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 -0.004320277 0.010446991 0.018575337 2 1 0.001435286 0.002063128 0.003697614 3 6 -0.004575728 -0.012325210 0.008055693 4 1 0.001209126 -0.002926893 0.001706411 5 6 0.002745986 0.001844012 0.000282473 6 1 0.002999519 0.000957044 -0.005224958 7 1 -0.001124714 -0.000499519 0.002314693 8 6 -0.004320699 -0.003826888 -0.001222031 9 1 0.000260332 -0.000928151 -0.000535214 10 1 -0.003508799 -0.001973743 0.001462941 11 6 0.000072110 0.012203650 -0.013651746 12 1 0.006630277 -0.001576586 -0.004999049 13 1 0.002940129 -0.001802158 -0.000046224 14 6 -0.001316177 -0.000651887 -0.007469465 15 1 0.004292247 -0.001602898 -0.002931659 16 1 -0.003418615 0.000599107 -0.000014815 ------------------------------------------------------------------- Cartesian Forces: Max 0.018575337 RMS 0.005344808 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.021561580 RMS 0.005304189 Search for a local minimum. Step number 5 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -3.18D-03 DEPred=-6.93D-03 R= 4.59D-01 Trust test= 4.59D-01 RLast= 5.39D-01 DXMaxT set to 8.49D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00247 0.00282 0.00908 0.01290 0.01361 Eigenvalues --- 0.02676 0.02682 0.02698 0.03140 0.03822 Eigenvalues --- 0.04142 0.05302 0.05510 0.06476 0.09212 Eigenvalues --- 0.09368 0.12871 0.15203 0.15836 0.15911 Eigenvalues --- 0.15995 0.16033 0.16088 0.17290 0.21634 Eigenvalues --- 0.22053 0.25263 0.28049 0.28559 0.33160 Eigenvalues --- 0.36982 0.37089 0.37227 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37250 0.37810 Eigenvalues --- 0.54583 0.619131000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.38671399D-03 EMin= 2.46704465D-03 Quartic linear search produced a step of -0.30754. Iteration 1 RMS(Cart)= 0.08330071 RMS(Int)= 0.00672080 Iteration 2 RMS(Cart)= 0.01025409 RMS(Int)= 0.00042883 Iteration 3 RMS(Cart)= 0.00003345 RMS(Int)= 0.00042836 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00042836 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03802 -0.00149 -0.00039 -0.00039 -0.00078 2.03725 R2 2.84014 0.01652 0.01816 0.01102 0.02922 2.86936 R3 2.49787 -0.00761 -0.00817 0.00009 -0.00808 2.48979 R4 4.23177 0.01083 -0.08222 0.33797 0.25529 4.48707 R5 2.03448 -0.00080 -0.00066 0.00124 0.00058 2.03505 R6 2.51301 -0.02156 -0.01154 -0.01421 -0.02556 2.48746 R7 2.86481 -0.00019 0.00871 -0.01638 -0.00722 2.85759 R8 2.04513 0.00077 0.00107 0.00251 0.00358 2.04871 R9 2.05310 0.00029 0.00172 0.00108 0.00280 2.05589 R10 2.90312 0.00596 0.00752 0.00286 0.01062 2.91374 R11 2.02903 -0.00018 -0.00016 0.00103 0.00087 2.02989 R12 2.03625 -0.00397 -0.00351 -0.00100 -0.00451 2.03174 R13 2.03109 -0.00188 0.00445 -0.01312 -0.00893 2.02217 R14 2.02109 0.00321 0.00202 0.00328 0.00530 2.02639 R15 2.05074 0.00085 0.00099 0.00336 0.00434 2.05508 R16 2.05335 -0.00125 -0.00046 0.00185 0.00139 2.05474 A1 2.00775 -0.00047 -0.00582 0.00019 -0.00554 2.00221 A2 2.10189 -0.00869 -0.01185 -0.01477 -0.02653 2.07536 A3 2.17208 0.00914 0.01551 0.01774 0.03333 2.20541 A4 2.11330 -0.00262 -0.00094 -0.01760 -0.01917 2.09413 A5 2.00282 0.00424 0.00775 -0.01585 -0.00874 1.99408 A6 2.16703 -0.00161 -0.00686 0.03318 0.02748 2.19451 A7 1.89089 -0.00096 0.00460 0.01065 0.01544 1.90634 A8 1.91885 -0.00827 -0.02224 -0.00422 -0.02639 1.89246 A9 1.95775 0.01808 0.02060 0.04814 0.06915 2.02689 A10 1.86549 0.00288 0.00480 -0.01458 -0.01043 1.85506 A11 1.93470 -0.01114 -0.02045 -0.02155 -0.04311 1.89158 A12 1.89401 -0.00141 0.01208 -0.02142 -0.00997 1.88404 A13 2.12461 -0.00090 -0.00590 0.00932 0.00339 2.12799 A14 2.13764 0.00064 0.00177 0.00602 0.00776 2.14540 A15 2.02069 0.00027 0.00412 -0.01503 -0.01094 2.00975 A16 2.12441 -0.00734 -0.03165 0.03280 0.00230 2.12671 A17 2.11804 0.00334 0.00863 -0.00399 0.00503 2.12308 A18 2.04063 0.00403 0.02155 -0.02924 -0.00729 2.03334 A19 1.97807 0.00043 -0.00616 0.03212 0.02725 2.00532 A20 1.92816 -0.00499 -0.01353 -0.02177 -0.03608 1.89209 A21 1.88950 0.00335 0.01489 0.00034 0.01495 1.90445 A22 1.87117 0.00480 0.00474 0.02052 0.02540 1.89656 A23 1.94087 -0.00361 -0.00407 -0.01955 -0.02413 1.91673 A24 1.85221 -0.00017 0.00420 -0.01515 -0.01078 1.84142 D1 -0.33712 -0.00022 -0.02718 0.01718 -0.00928 -0.34640 D2 1.69572 -0.00188 -0.03103 0.00346 -0.02763 1.66809 D3 -2.47834 0.00266 -0.01819 0.00543 -0.01291 -2.49125 D4 2.86254 0.00058 -0.00092 -0.04494 -0.04547 2.81707 D5 -1.38780 -0.00107 -0.00477 -0.05865 -0.06382 -1.45162 D6 0.72132 0.00347 0.00807 -0.05668 -0.04911 0.67222 D7 0.00340 0.00107 0.01793 -0.02644 -0.00827 -0.00487 D8 3.11985 0.00164 0.01747 -0.01147 0.00625 3.12611 D9 3.08397 0.00052 -0.00907 0.03937 0.03006 3.11403 D10 -0.08276 0.00109 -0.00953 0.05435 0.04458 -0.03819 D11 3.13155 -0.00169 -0.02302 0.01762 -0.00524 3.12631 D12 -0.02587 0.00110 0.01412 -0.01579 -0.00156 -0.02743 D13 0.00000 -0.00187 -0.03318 0.05267 0.01945 0.01944 D14 3.12577 0.00092 0.00396 0.01927 0.02312 -3.13430 D15 2.78823 0.00197 -0.04409 0.02590 -0.01858 2.76965 D16 0.68800 -0.00091 -0.03690 -0.00686 -0.04341 0.64459 D17 -1.33324 0.00010 -0.04266 0.02303 -0.01933 -1.35257 D18 -0.36283 0.00211 -0.03442 -0.00719 -0.04210 -0.40493 D19 -2.46306 -0.00077 -0.02723 -0.03995 -0.06693 -2.52999 D20 1.79888 0.00024 -0.03299 -0.01006 -0.04285 1.75603 D21 1.17409 0.00268 -0.00301 -0.01454 -0.01752 1.15658 D22 -2.97680 0.00004 -0.02050 -0.00709 -0.02717 -3.00398 D23 -0.95930 0.00070 -0.01492 -0.02369 -0.03857 -0.99786 D24 -0.94214 -0.00074 -0.00787 -0.04630 -0.05384 -0.99598 D25 1.19015 -0.00338 -0.02535 -0.03886 -0.06350 1.12665 D26 -3.07553 -0.00272 -0.01977 -0.05545 -0.07489 3.13276 D27 -2.98569 0.00298 -0.00872 -0.00348 -0.01262 -2.99831 D28 -0.85340 0.00034 -0.02620 0.00397 -0.02228 -0.87568 D29 1.16410 0.00100 -0.02062 -0.01263 -0.03367 1.13043 Item Value Threshold Converged? Maximum Force 0.021562 0.000450 NO RMS Force 0.005304 0.000300 NO Maximum Displacement 0.266540 0.001800 NO RMS Displacement 0.089528 0.001200 NO Predicted change in Energy=-3.855229D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.415322 -4.293729 1.824086 2 1 0 0.727321 -5.078764 2.093526 3 6 0 3.547955 -4.608667 -0.562157 4 1 0 4.268728 -4.440971 -1.344514 5 6 0 1.294469 -3.807884 0.390598 6 1 0 0.786744 -4.561835 -0.200258 7 1 0 0.654211 -2.928388 0.378341 8 6 0 2.246076 -3.833662 2.737373 9 1 0 2.254053 -4.214851 3.741605 10 1 0 2.967623 -3.062560 2.535584 11 6 0 3.557523 -5.740650 0.109543 12 1 0 2.864273 -5.933142 0.901648 13 1 0 4.254831 -6.523218 -0.116766 14 6 0 2.615304 -3.443932 -0.316755 15 1 0 2.382089 -2.983163 -1.273814 16 1 0 3.140521 -2.681056 0.252840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078064 0.000000 3 C 3.215815 3.902514 0.000000 4 H 4.266572 4.976792 1.076902 0.000000 5 C 1.518401 2.199263 2.574333 3.501089 0.000000 6 H 2.136577 2.352061 2.785220 3.667171 1.084130 7 H 2.129231 2.751603 3.475864 4.280288 1.087931 8 C 1.317539 2.066745 3.630760 4.595840 2.532504 9 H 2.094414 2.406953 4.511279 5.475276 3.509370 10 H 2.105147 3.046219 3.510446 4.318339 2.820624 11 C 3.101977 3.519137 1.316305 2.075876 2.989312 12 H 2.374453 2.591737 2.089110 3.040447 2.691129 13 H 4.098821 4.406264 2.088911 2.417294 4.048974 14 C 2.597174 3.470823 1.512173 2.187278 1.541886 15 H 3.499887 4.297532 2.123196 2.385290 2.152521 16 H 2.836519 3.867901 2.132113 2.630911 2.167170 6 7 8 9 10 6 H 0.000000 7 H 1.737956 0.000000 8 C 3.359995 2.986400 0.000000 9 H 4.220389 3.940308 1.074174 0.000000 10 H 3.806428 3.166003 1.075150 1.814233 0.000000 11 C 3.027011 4.050961 3.501712 4.149575 3.661397 12 H 2.722280 3.766533 2.856549 3.374945 3.304645 13 H 3.985175 5.111985 4.406236 4.921249 4.546210 14 C 2.146372 2.143556 3.100954 4.146698 2.899209 15 H 2.487942 2.391272 4.102618 5.166031 3.854954 16 H 3.046784 2.501731 2.881222 3.912778 2.320853 11 12 13 14 15 11 C 0.000000 12 H 1.070084 0.000000 13 H 1.072318 1.821814 0.000000 14 C 2.518813 2.782563 3.494287 0.000000 15 H 3.301372 3.696960 4.168681 1.087502 0.000000 16 H 3.091204 3.327662 4.017524 1.087323 1.731231 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 -1.448600 -0.129453 -0.458904 2 1 0 -1.823401 -0.490415 -1.403072 3 6 0 1.687894 -0.076666 0.248969 4 1 0 2.656244 0.118071 0.678031 5 6 0 -0.485075 1.039419 -0.563284 6 1 0 -0.079039 1.078749 -1.567737 7 1 0 -1.046188 1.961125 -0.424703 8 6 0 -1.865972 -0.700866 0.652490 9 1 0 -2.570838 -1.511391 0.644456 10 1 0 -1.524264 -0.402128 1.627138 11 6 0 1.449814 -1.228457 -0.342092 12 1 0 0.494723 -1.458783 -0.766155 13 1 0 2.207924 -1.981346 -0.433171 14 6 0 0.688990 1.043067 0.436202 15 1 0 1.215527 1.990794 0.351151 16 1 0 0.307008 1.013057 1.453778 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2489664 2.6694986 2.1838024 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.3307179546 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.683266597 A.U. after 12 cycles Convg = 0.3193D-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 -0.000169461 0.001496269 0.004061342 2 1 -0.000097327 0.001759517 0.000920717 3 6 0.002188364 0.000473419 0.002161950 4 1 0.000711056 -0.001565169 0.000700910 5 6 -0.001703032 0.001716494 -0.002705721 6 1 0.000907087 -0.000905506 0.000510001 7 1 -0.000476887 -0.000442128 0.000956934 8 6 -0.000360083 0.002025536 -0.000156206 9 1 -0.001260795 -0.000895633 -0.000816366 10 1 -0.001168923 -0.000606297 -0.001225472 11 6 -0.001299568 -0.002673064 -0.004926038 12 1 0.002256047 -0.001091177 -0.000954726 13 1 0.001447943 -0.000122913 -0.000585271 14 6 0.000374116 0.002545798 0.000898269 15 1 -0.001612122 -0.001290944 0.000907401 16 1 0.000263587 -0.000424203 0.000252276 ------------------------------------------------------------------- Cartesian Forces: Max 0.004926038 RMS 0.001570461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005112126 RMS 0.001312330 Search for a local minimum. Step number 6 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -3.67D-03 DEPred=-3.86D-03 R= 9.53D-01 SS= 1.41D+00 RLast= 3.51D-01 DXNew= 1.4270D+00 1.0515D+00 Trust test= 9.53D-01 RLast= 3.51D-01 DXMaxT set to 1.05D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00244 0.00289 0.00921 0.01301 0.01582 Eigenvalues --- 0.02544 0.02682 0.02688 0.02818 0.03542 Eigenvalues --- 0.03898 0.05268 0.05551 0.06466 0.09668 Eigenvalues --- 0.09802 0.13073 0.15204 0.15616 0.15903 Eigenvalues --- 0.15996 0.16035 0.16091 0.16729 0.21795 Eigenvalues --- 0.22074 0.25484 0.27777 0.28551 0.33513 Eigenvalues --- 0.36969 0.37114 0.37207 0.37227 0.37230 Eigenvalues --- 0.37230 0.37230 0.37232 0.37251 0.37770 Eigenvalues --- 0.54385 0.593021000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.14298420D-03 EMin= 2.43617354D-03 Quartic linear search produced a step of 0.10305. Iteration 1 RMS(Cart)= 0.05739247 RMS(Int)= 0.00153645 Iteration 2 RMS(Cart)= 0.00186459 RMS(Int)= 0.00032626 Iteration 3 RMS(Cart)= 0.00000208 RMS(Int)= 0.00032625 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00032625 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03725 -0.00099 -0.00008 -0.00306 -0.00314 2.03411 R2 2.86936 0.00068 0.00301 0.00161 0.00457 2.87393 R3 2.48979 -0.00310 -0.00083 -0.00549 -0.00632 2.48346 R4 4.48707 0.00511 0.02631 0.14616 0.17280 4.65987 R5 2.03505 -0.00028 0.00006 -0.00069 -0.00063 2.03442 R6 2.48746 -0.00198 -0.00263 -0.00331 -0.00609 2.48137 R7 2.85759 0.00273 -0.00074 0.00671 0.00564 2.86323 R8 2.04871 -0.00007 0.00037 -0.00035 0.00002 2.04873 R9 2.05589 -0.00009 0.00029 -0.00048 -0.00019 2.05570 R10 2.91374 0.00069 0.00109 0.00151 0.00243 2.91617 R11 2.02989 -0.00045 0.00009 -0.00128 -0.00119 2.02870 R12 2.03174 -0.00099 -0.00046 -0.00283 -0.00329 2.02845 R13 2.02217 0.00088 -0.00092 0.00054 -0.00020 2.02197 R14 2.02639 0.00115 0.00055 0.00356 0.00411 2.03049 R15 2.05508 -0.00100 0.00045 -0.00264 -0.00219 2.05289 R16 2.05474 -0.00004 0.00014 -0.00016 -0.00002 2.05472 A1 2.00221 0.00159 -0.00057 0.01035 0.00957 2.01178 A2 2.07536 -0.00003 -0.00273 -0.00313 -0.00607 2.06929 A3 2.20541 -0.00158 0.00343 -0.00796 -0.00473 2.20068 A4 2.09413 -0.00195 -0.00198 -0.01461 -0.01631 2.07782 A5 1.99408 0.00169 -0.00090 0.01040 0.00976 2.00384 A6 2.19451 0.00029 0.00283 0.00523 0.00702 2.20153 A7 1.90634 0.00077 0.00159 0.00053 0.00218 1.90852 A8 1.89246 -0.00142 -0.00272 -0.00662 -0.00913 1.88333 A9 2.02689 -0.00072 0.00713 -0.00548 0.00130 2.02820 A10 1.85506 0.00026 -0.00107 0.00669 0.00552 1.86058 A11 1.89158 -0.00018 -0.00444 -0.00028 -0.00473 1.88686 A12 1.88404 0.00138 -0.00103 0.00635 0.00541 1.88945 A13 2.12799 -0.00127 0.00035 -0.00695 -0.00661 2.12138 A14 2.14540 -0.00089 0.00080 -0.00543 -0.00465 2.14075 A15 2.00975 0.00216 -0.00113 0.01245 0.01130 2.02105 A16 2.12671 -0.00261 0.00024 -0.00535 -0.00659 2.12012 A17 2.12308 0.00038 0.00052 -0.00002 -0.00041 2.12266 A18 2.03334 0.00225 -0.00075 0.00625 0.00459 2.03793 A19 2.00532 0.00084 0.00281 0.00352 0.00538 2.01070 A20 1.89209 -0.00055 -0.00372 -0.00384 -0.00720 1.88489 A21 1.90445 0.00050 0.00154 0.00350 0.00524 1.90970 A22 1.89656 -0.00100 0.00262 -0.01317 -0.01031 1.88625 A23 1.91673 -0.00058 -0.00249 0.00051 -0.00172 1.91501 A24 1.84142 0.00078 -0.00111 0.00995 0.00874 1.85017 D1 -0.34640 -0.00054 -0.00096 -0.10262 -0.10363 -0.45002 D2 1.66809 -0.00060 -0.00285 -0.09801 -0.10090 1.56719 D3 -2.49125 -0.00040 -0.00133 -0.09866 -0.10004 -2.59129 D4 2.81707 0.00066 -0.00469 -0.06224 -0.06688 2.75019 D5 -1.45162 0.00060 -0.00658 -0.05763 -0.06415 -1.51578 D6 0.67222 0.00079 -0.00506 -0.05828 -0.06329 0.60892 D7 -0.00487 0.00061 -0.00085 0.02145 0.02052 0.01566 D8 3.12611 0.00064 0.00064 0.02908 0.02965 -3.12743 D9 3.11403 -0.00062 0.00310 -0.02031 -0.01714 3.09689 D10 -0.03819 -0.00058 0.00459 -0.01268 -0.00801 -0.04620 D11 3.12631 -0.00033 -0.00054 -0.04728 -0.04798 3.07833 D12 -0.02743 0.00102 -0.00016 0.04250 0.04215 0.01472 D13 0.01944 -0.00152 0.00200 -0.08567 -0.08352 -0.06408 D14 -3.13430 -0.00016 0.00238 0.00410 0.00661 -3.12769 D15 2.76965 -0.00002 -0.00191 0.04962 0.04757 2.81722 D16 0.64459 0.00111 -0.00447 0.06716 0.06266 0.70724 D17 -1.35257 0.00022 -0.00199 0.05562 0.05344 -1.29913 D18 -0.40493 0.00104 -0.00434 0.08566 0.08135 -0.32358 D19 -2.52999 0.00218 -0.00690 0.10320 0.09643 -2.43356 D20 1.75603 0.00129 -0.00442 0.09167 0.08722 1.84326 D21 1.15658 0.00194 -0.00181 0.04828 0.04617 1.20275 D22 -3.00398 0.00106 -0.00280 0.03580 0.03277 -2.97121 D23 -0.99786 0.00112 -0.00397 0.04063 0.03656 -0.96130 D24 -0.99598 0.00158 -0.00555 0.05176 0.04615 -0.94983 D25 1.12665 0.00070 -0.00654 0.03927 0.03275 1.15940 D26 3.13276 0.00075 -0.00772 0.04410 0.03654 -3.11388 D27 -2.99831 0.00066 -0.00130 0.04081 0.03933 -2.95899 D28 -0.87568 -0.00022 -0.00230 0.02832 0.02593 -0.84976 D29 1.13043 -0.00016 -0.00347 0.03315 0.02972 1.16015 Item Value Threshold Converged? Maximum Force 0.005112 0.000450 NO RMS Force 0.001312 0.000300 NO Maximum Displacement 0.154680 0.001800 NO RMS Displacement 0.057212 0.001200 NO Predicted change in Energy=-1.216439D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.401908 -4.274559 1.849359 2 1 0 0.672145 -5.001456 2.161952 3 6 0 3.571065 -4.598334 -0.551652 4 1 0 4.327212 -4.403069 -1.292671 5 6 0 1.295901 -3.830764 0.398599 6 1 0 0.825317 -4.615033 -0.183492 7 1 0 0.629307 -2.971990 0.359382 8 6 0 2.247047 -3.808917 2.741558 9 1 0 2.231511 -4.147373 3.760234 10 1 0 2.992532 -3.073774 2.504873 11 6 0 3.543905 -5.771335 0.037855 12 1 0 2.846290 -5.987570 0.819795 13 1 0 4.265018 -6.534073 -0.191833 14 6 0 2.619864 -3.447180 -0.295206 15 1 0 2.379474 -2.991044 -1.251394 16 1 0 3.128546 -2.680000 0.283523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076405 0.000000 3 C 3.251911 3.991227 0.000000 4 H 4.294912 5.064780 1.076566 0.000000 5 C 1.520820 2.206582 2.582347 3.518064 0.000000 6 H 2.140295 2.381993 2.770371 3.679467 1.084140 7 H 2.124530 2.714742 3.482660 4.295552 1.087832 8 C 1.314192 2.058739 3.636129 4.577675 2.528756 9 H 2.087071 2.390730 4.537635 5.476239 3.503741 10 H 2.098016 3.036075 3.464294 4.239073 2.808555 11 C 3.179628 3.653971 1.313083 2.063013 2.991567 12 H 2.465897 2.738743 2.082341 3.027587 2.689410 13 H 4.179625 4.560478 2.087612 2.399352 4.058589 14 C 2.601371 3.499573 1.515159 2.196292 1.543172 15 H 3.495384 4.313659 2.119649 2.406076 2.145166 16 H 2.824136 3.866725 2.138539 2.624910 2.167046 6 7 8 9 10 6 H 0.000000 7 H 1.741472 0.000000 8 C 3.350680 2.998715 0.000000 9 H 4.212964 3.938830 1.073544 0.000000 10 H 3.781483 3.193482 1.073408 1.818708 0.000000 11 C 2.962558 4.053960 3.583704 4.267989 3.696894 12 H 2.640980 3.771037 2.966276 3.522848 3.369137 13 H 3.938824 5.119636 4.483688 5.044831 4.567835 14 C 2.144006 2.148629 3.080874 4.133726 2.849344 15 H 2.488606 2.378664 4.078004 5.145426 3.806866 16 H 3.044228 2.517382 2.844896 3.878838 2.260079 11 12 13 14 15 11 C 0.000000 12 H 1.069978 0.000000 13 H 1.074491 1.826156 0.000000 14 C 2.523189 2.783537 3.499447 0.000000 15 H 3.278427 3.672453 4.151024 1.086343 0.000000 16 H 3.128775 3.362630 4.046160 1.087313 1.736038 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 -1.476428 -0.152095 -0.457339 2 1 0 -1.912109 -0.491148 -1.381392 3 6 0 1.687981 -0.054928 0.285629 4 1 0 2.628343 0.139694 0.772287 5 6 0 -0.498862 1.005692 -0.586906 6 1 0 -0.066009 1.000836 -1.580875 7 1 0 -1.063182 1.931458 -0.498141 8 6 0 -1.867976 -0.712764 0.664909 9 1 0 -2.594886 -1.502706 0.674369 10 1 0 -1.486811 -0.417174 1.623838 11 6 0 1.530733 -1.181404 -0.370506 12 1 0 0.594789 -1.440246 -0.819797 13 1 0 2.311966 -1.917334 -0.421628 14 6 0 0.654083 1.042111 0.438165 15 1 0 1.161690 1.997607 0.340677 16 1 0 0.249016 1.019340 1.446953 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3178779 2.5943769 2.1679130 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.8816186046 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.684683634 A.U. after 11 cycles Convg = 0.4013D-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 -0.002621934 0.002638090 -0.000160238 2 1 -0.000398766 -0.000283443 -0.000796896 3 6 0.000056284 0.002135485 -0.001994980 4 1 -0.000061072 0.000733018 -0.000132047 5 6 -0.000158540 -0.001343148 -0.000949648 6 1 -0.000023676 -0.000625499 0.000764668 7 1 -0.000206321 -0.000354300 -0.000028727 8 6 0.001861772 0.001892678 0.001871199 9 1 -0.000317182 -0.000241563 -0.000126085 10 1 0.000381147 -0.000523496 -0.000287510 11 6 0.003112602 -0.002388547 0.003629562 12 1 -0.000772050 -0.003007341 -0.001859557 13 1 -0.001121507 0.000244435 -0.001010305 14 6 0.000417612 0.001522174 0.001706634 15 1 -0.000648201 -0.000011653 0.000217830 16 1 0.000499832 -0.000386889 -0.000843901 ------------------------------------------------------------------- Cartesian Forces: Max 0.003629562 RMS 0.001368744 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003768207 RMS 0.000912684 Search for a local minimum. Step number 7 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 6 7 DE= -1.42D-03 DEPred=-1.22D-03 R= 1.16D+00 SS= 1.41D+00 RLast= 3.64D-01 DXNew= 1.7685D+00 1.0914D+00 Trust test= 1.16D+00 RLast= 3.64D-01 DXMaxT set to 1.09D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00191 0.00277 0.00920 0.01235 0.01601 Eigenvalues --- 0.01901 0.02683 0.02712 0.02787 0.03568 Eigenvalues --- 0.04140 0.05291 0.05468 0.07290 0.09739 Eigenvalues --- 0.09775 0.13131 0.14953 0.15857 0.15972 Eigenvalues --- 0.16028 0.16084 0.16183 0.17515 0.21926 Eigenvalues --- 0.22143 0.25463 0.27972 0.28555 0.33659 Eigenvalues --- 0.36959 0.37052 0.37222 0.37228 0.37230 Eigenvalues --- 0.37230 0.37231 0.37248 0.37410 0.37977 Eigenvalues --- 0.55274 0.667211000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.50210348D-03 EMin= 1.90799287D-03 Quartic linear search produced a step of 0.46858. Iteration 1 RMS(Cart)= 0.08937886 RMS(Int)= 0.01226124 Iteration 2 RMS(Cart)= 0.01739130 RMS(Int)= 0.00042351 Iteration 3 RMS(Cart)= 0.00012731 RMS(Int)= 0.00041759 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00041759 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03411 0.00023 -0.00147 0.00105 -0.00042 2.03369 R2 2.87393 -0.00104 0.00214 -0.00260 -0.00060 2.87334 R3 2.48346 0.00263 -0.00296 -0.00146 -0.00442 2.47904 R4 4.65987 0.00273 0.08097 0.21704 0.29864 4.95851 R5 2.03442 0.00018 -0.00030 0.00134 0.00104 2.03546 R6 2.48137 0.00377 -0.00285 -0.00038 -0.00352 2.47785 R7 2.86323 0.00009 0.00264 -0.00382 -0.00176 2.86147 R8 2.04873 0.00005 0.00001 0.00227 0.00227 2.05100 R9 2.05570 -0.00015 -0.00009 0.00203 0.00194 2.05764 R10 2.91617 -0.00030 0.00114 0.00135 0.00218 2.91835 R11 2.02870 -0.00004 -0.00056 0.00023 -0.00033 2.02838 R12 2.02845 -0.00003 -0.00154 -0.00084 -0.00238 2.02607 R13 2.02197 0.00124 -0.00009 0.00265 0.00286 2.02483 R14 2.03049 -0.00071 0.00192 -0.00073 0.00119 2.03169 R15 2.05289 -0.00005 -0.00103 0.00248 0.00146 2.05435 R16 2.05472 -0.00049 -0.00001 0.00034 0.00033 2.05505 A1 2.01178 -0.00106 0.00448 -0.01251 -0.00814 2.00365 A2 2.06929 0.00079 -0.00284 0.00000 -0.00294 2.06635 A3 2.20068 0.00028 -0.00222 0.01388 0.01156 2.21224 A4 2.07782 0.00058 -0.00764 -0.00182 -0.00878 2.06904 A5 2.00384 -0.00088 0.00457 -0.01320 -0.00795 1.99589 A6 2.20153 0.00030 0.00329 0.01502 0.01663 2.21816 A7 1.90852 0.00005 0.00102 -0.00228 -0.00133 1.90719 A8 1.88333 -0.00014 -0.00428 -0.00657 -0.01049 1.87284 A9 2.02820 -0.00099 0.00061 0.01138 0.01144 2.03963 A10 1.86058 -0.00011 0.00259 -0.00440 -0.00190 1.85868 A11 1.88686 0.00096 -0.00222 0.00348 0.00138 1.88824 A12 1.88945 0.00030 0.00253 -0.00293 -0.00019 1.88926 A13 2.12138 -0.00047 -0.00310 -0.00198 -0.00512 2.11626 A14 2.14075 0.00009 -0.00218 0.00485 0.00263 2.14338 A15 2.02105 0.00038 0.00530 -0.00289 0.00236 2.02341 A16 2.12012 0.00039 -0.00309 0.01163 0.00720 2.12732 A17 2.12266 -0.00043 -0.00019 -0.00124 -0.00171 2.12095 A18 2.03793 0.00023 0.00215 -0.00587 -0.00400 2.03392 A19 2.01070 -0.00030 0.00252 0.01129 0.01208 2.02278 A20 1.88489 -0.00002 -0.00337 -0.00628 -0.00893 1.87596 A21 1.90970 0.00006 0.00246 -0.00145 0.00124 1.91094 A22 1.88625 -0.00004 -0.00483 -0.00462 -0.00904 1.87721 A23 1.91501 0.00040 -0.00080 0.00613 0.00581 1.92083 A24 1.85017 -0.00009 0.00410 -0.00686 -0.00296 1.84721 D1 -0.45002 0.00013 -0.04856 -0.11660 -0.16530 -0.61533 D2 1.56719 -0.00006 -0.04728 -0.12658 -0.17387 1.39332 D3 -2.59129 -0.00046 -0.04688 -0.12774 -0.17455 -2.76584 D4 2.75019 0.00000 -0.03134 -0.14461 -0.17604 2.57416 D5 -1.51578 -0.00019 -0.03006 -0.15459 -0.18460 -1.70038 D6 0.60892 -0.00059 -0.02966 -0.15575 -0.18528 0.42364 D7 0.01566 -0.00004 0.00962 -0.01190 -0.00233 0.01332 D8 -3.12743 -0.00063 0.01389 -0.03311 -0.01927 3.13649 D9 3.09689 0.00004 -0.00803 0.01659 0.00861 3.10550 D10 -0.04620 -0.00056 -0.00375 -0.00462 -0.00832 -0.05452 D11 3.07833 0.00228 -0.02248 0.03321 0.01052 3.08885 D12 0.01472 -0.00092 0.01975 -0.03760 -0.01797 -0.00324 D13 -0.06408 0.00186 -0.03914 0.03457 -0.00456 -0.06864 D14 -3.12769 -0.00134 0.00310 -0.03624 -0.03305 3.12245 D15 2.81722 0.00034 0.02229 0.05823 0.08040 2.89762 D16 0.70724 0.00061 0.02936 0.06139 0.09078 0.79803 D17 -1.29913 0.00069 0.02504 0.07365 0.09842 -1.20071 D18 -0.32358 0.00075 0.03812 0.05691 0.09494 -0.22864 D19 -2.43356 0.00102 0.04519 0.06008 0.10532 -2.32823 D20 1.84326 0.00110 0.04087 0.07233 0.11296 1.95622 D21 1.20275 0.00088 0.02163 0.01720 0.03843 1.24118 D22 -2.97121 0.00062 0.01536 0.01315 0.02811 -2.94310 D23 -0.96130 0.00070 0.01713 0.00571 0.02268 -0.93862 D24 -0.94983 0.00075 0.02162 0.00929 0.03078 -0.91905 D25 1.15940 0.00049 0.01535 0.00523 0.02047 1.17987 D26 -3.11388 0.00058 0.01712 -0.00221 0.01504 -3.09884 D27 -2.95899 0.00024 0.01843 0.01416 0.03239 -2.92659 D28 -0.84976 -0.00002 0.01215 0.01010 0.02207 -0.82768 D29 1.16015 0.00006 0.01393 0.00266 0.01664 1.17680 Item Value Threshold Converged? Maximum Force 0.003768 0.000450 NO RMS Force 0.000913 0.000300 NO Maximum Displacement 0.342538 0.001800 NO RMS Displacement 0.092875 0.001200 NO Predicted change in Energy=-1.009644D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.359989 -4.215392 1.878794 2 1 0 0.545493 -4.820193 2.237939 3 6 0 3.596222 -4.572374 -0.516794 4 1 0 4.392987 -4.327211 -1.198881 5 6 0 1.282635 -3.851853 0.404416 6 1 0 0.850269 -4.680843 -0.146769 7 1 0 0.584518 -3.021395 0.311776 8 6 0 2.274145 -3.827467 2.735993 9 1 0 2.224909 -4.112388 3.769686 10 1 0 3.117212 -3.227857 2.454552 11 6 0 3.565909 -5.774883 0.005083 12 1 0 2.825936 -6.060809 0.725349 13 1 0 4.311489 -6.511098 -0.235720 14 6 0 2.604797 -3.451386 -0.285840 15 1 0 2.353838 -3.032069 -1.256928 16 1 0 3.086694 -2.649254 0.268226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076184 0.000000 3 C 3.296516 4.117878 0.000000 4 H 4.322461 5.182468 1.077118 0.000000 5 C 1.520505 2.200652 2.592385 3.531404 0.000000 6 H 2.139945 2.408141 2.772894 3.712525 1.085343 7 H 2.117198 2.635773 3.487467 4.300195 1.088858 8 C 1.311853 2.054702 3.589345 4.496940 2.533760 9 H 2.081867 2.380688 4.523936 5.425253 3.504397 10 H 2.096319 3.032522 3.296372 4.022903 2.821010 11 C 3.287687 3.875564 1.311222 2.056536 3.011785 12 H 2.623928 3.004576 2.086073 3.027156 2.713717 13 H 4.295671 4.812575 2.085488 2.388238 4.081092 14 C 2.611301 3.533246 1.514225 2.190511 1.544325 15 H 3.495818 4.322222 2.112784 2.416380 2.139997 16 H 2.833413 3.879491 2.138753 2.583475 2.172423 6 7 8 9 10 6 H 0.000000 7 H 1.742026 0.000000 8 C 3.326559 3.062911 0.000000 9 H 4.189439 3.979735 1.073370 0.000000 10 H 3.743937 3.323951 1.072149 1.818839 0.000000 11 C 2.931668 4.069944 3.594295 4.328326 3.562101 12 H 2.562841 3.799083 3.055320 3.664091 3.331756 13 H 3.916349 5.134987 4.492630 5.113796 4.409482 14 C 2.146922 2.150247 3.063045 4.126564 2.796834 15 H 2.492314 2.364623 4.072153 5.143011 3.794227 16 H 3.049782 2.530073 2.852770 3.891485 2.261799 11 12 13 14 15 11 C 0.000000 12 H 1.071493 0.000000 13 H 1.075123 1.825728 0.000000 14 C 2.531207 2.807222 3.503877 0.000000 15 H 3.253432 3.650420 4.120547 1.087115 0.000000 16 H 3.173082 3.451907 4.082637 1.087488 1.734855 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 -1.537572 -0.116287 -0.431333 2 1 0 -2.096386 -0.327073 -1.326581 3 6 0 1.675658 -0.051690 0.302150 4 1 0 2.580294 0.117382 0.861819 5 6 0 -0.525468 1.010904 -0.561793 6 1 0 -0.095533 0.992808 -1.558186 7 1 0 -1.072471 1.948664 -0.478100 8 6 0 -1.817550 -0.798142 0.653860 9 1 0 -2.575571 -1.558095 0.653985 10 1 0 -1.302556 -0.649430 1.582390 11 6 0 1.590174 -1.129212 -0.440105 12 1 0 0.698376 -1.374621 -0.980999 13 1 0 2.398416 -1.835582 -0.500727 14 6 0 0.630722 1.032517 0.461777 15 1 0 1.136240 1.990098 0.365294 16 1 0 0.233403 1.007304 1.473771 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3118571 2.5613070 2.1522132 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.4325766947 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.686039496 A.U. after 12 cycles Convg = 0.7259D-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 -0.003115386 0.000362047 -0.003856814 2 1 -0.001173702 -0.000026285 -0.000902680 3 6 0.001374687 0.004207347 -0.003500734 4 1 -0.000361054 0.001049271 -0.000251786 5 6 0.000596545 -0.001236120 0.000150217 6 1 -0.000026823 -0.000217682 0.000980213 7 1 0.000247571 -0.000636122 -0.000659996 8 6 0.004537844 0.000959317 0.003079898 9 1 -0.000197313 0.000301843 0.000241759 10 1 0.000543514 0.000154084 -0.000329136 11 6 0.000215284 -0.005344687 0.004748922 12 1 -0.000570043 -0.001744728 -0.001609782 13 1 -0.000757772 0.001012934 0.000025265 14 6 -0.001168936 0.001668872 0.001950654 15 1 -0.000182393 0.000125788 0.000251116 16 1 0.000037977 -0.000635877 -0.000317114 ------------------------------------------------------------------- Cartesian Forces: Max 0.005344687 RMS 0.001841522 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006593189 RMS 0.001324720 Search for a local minimum. Step number 8 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -1.36D-03 DEPred=-1.01D-03 R= 1.34D+00 SS= 1.41D+00 RLast= 5.86D-01 DXNew= 1.8356D+00 1.7583D+00 Trust test= 1.34D+00 RLast= 5.86D-01 DXMaxT set to 1.76D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00077 0.00262 0.00884 0.01303 0.01694 Eigenvalues --- 0.01850 0.02686 0.02710 0.03031 0.03717 Eigenvalues --- 0.04062 0.05274 0.05406 0.06952 0.09872 Eigenvalues --- 0.09902 0.13361 0.14879 0.15906 0.15973 Eigenvalues --- 0.16048 0.16121 0.16254 0.17597 0.22050 Eigenvalues --- 0.22149 0.25425 0.27968 0.28746 0.33974 Eigenvalues --- 0.36945 0.37202 0.37224 0.37230 0.37230 Eigenvalues --- 0.37231 0.37238 0.37314 0.37474 0.37936 Eigenvalues --- 0.55632 0.680981000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.01967906D-03 EMin= 7.73509289D-04 Quartic linear search produced a step of 1.82088. Iteration 1 RMS(Cart)= 0.12572685 RMS(Int)= 0.09680291 Iteration 2 RMS(Cart)= 0.10156603 RMS(Int)= 0.03197732 Iteration 3 RMS(Cart)= 0.05388838 RMS(Int)= 0.00312744 Iteration 4 RMS(Cart)= 0.00245120 RMS(Int)= 0.00255459 Iteration 5 RMS(Cart)= 0.00000463 RMS(Int)= 0.00255459 Iteration 6 RMS(Cart)= 0.00000002 RMS(Int)= 0.00255459 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03369 0.00060 -0.00076 0.00255 0.00179 2.03548 R2 2.87334 -0.00223 -0.00109 -0.00679 -0.00957 2.86377 R3 2.47904 0.00578 -0.00805 0.01059 0.00254 2.48159 R4 4.95851 0.00058 0.54378 0.03917 0.58722 5.54573 R5 2.03546 0.00013 0.00190 0.00015 0.00205 2.03750 R6 2.47785 0.00659 -0.00641 0.00937 0.00071 2.47856 R7 2.86147 0.00008 -0.00321 -0.00096 -0.00801 2.85346 R8 2.05100 -0.00032 0.00414 -0.00083 0.00331 2.05431 R9 2.05764 -0.00059 0.00353 -0.00140 0.00213 2.05978 R10 2.91835 -0.00199 0.00397 -0.01003 -0.00792 2.91043 R11 2.02838 0.00016 -0.00060 0.00103 0.00043 2.02881 R12 2.02607 0.00060 -0.00433 0.00204 -0.00229 2.02377 R13 2.02483 0.00006 0.00521 -0.00211 0.00462 2.02945 R14 2.03169 -0.00122 0.00218 -0.00345 -0.00128 2.03041 R15 2.05435 -0.00013 0.00266 0.00081 0.00346 2.05781 R16 2.05505 -0.00061 0.00060 -0.00155 -0.00095 2.05410 A1 2.00365 -0.00100 -0.01481 -0.00982 -0.02467 1.97898 A2 2.06635 0.00168 -0.00536 0.00744 0.00205 2.06840 A3 2.21224 -0.00068 0.02105 0.00148 0.02250 2.23474 A4 2.06904 0.00134 -0.01599 0.01221 0.00117 2.07021 A5 1.99589 -0.00093 -0.01447 -0.00313 -0.01269 1.98321 A6 2.21816 -0.00041 0.03029 -0.00879 0.01148 2.22964 A7 1.90719 0.00017 -0.00242 -0.00087 -0.00405 1.90314 A8 1.87284 0.00098 -0.01911 0.00829 -0.00881 1.86402 A9 2.03963 -0.00230 0.02082 -0.00497 0.01334 2.05298 A10 1.85868 -0.00037 -0.00345 -0.00461 -0.00841 1.85027 A11 1.88824 0.00175 0.00252 0.00887 0.01187 1.90011 A12 1.88926 -0.00012 -0.00035 -0.00703 -0.00646 1.88280 A13 2.11626 0.00013 -0.00933 0.00412 -0.00528 2.11097 A14 2.14338 -0.00021 0.00479 -0.00105 0.00367 2.14704 A15 2.02341 0.00007 0.00430 -0.00254 0.00168 2.02510 A16 2.12732 0.00130 0.01310 0.00325 0.01120 2.13852 A17 2.12095 -0.00093 -0.00311 -0.00383 -0.00471 2.11625 A18 2.03392 -0.00031 -0.00729 -0.00148 -0.00653 2.02740 A19 2.02278 -0.00027 0.02199 -0.00305 0.00807 2.03085 A20 1.87596 -0.00003 -0.01626 0.00455 -0.00718 1.86878 A21 1.91094 0.00017 0.00227 -0.00356 0.00071 1.91165 A22 1.87721 0.00041 -0.01646 0.01297 -0.00158 1.87564 A23 1.92083 -0.00021 0.01059 -0.01000 0.00467 1.92550 A24 1.84721 -0.00003 -0.00539 0.00015 -0.00655 1.84066 D1 -0.61533 -0.00024 -0.30100 -0.17034 -0.47203 -1.08735 D2 1.39332 -0.00007 -0.31660 -0.17179 -0.48848 0.90485 D3 -2.76584 -0.00102 -0.31783 -0.17785 -0.49492 3.02243 D4 2.57416 -0.00034 -0.32054 -0.14780 -0.46901 2.10514 D5 -1.70038 -0.00017 -0.33614 -0.14925 -0.48546 -2.18584 D6 0.42364 -0.00112 -0.33737 -0.15530 -0.49190 -0.06826 D7 0.01332 -0.00036 -0.00425 -0.00936 -0.01362 -0.00029 D8 3.13649 -0.00020 -0.03508 0.02657 -0.00852 3.12797 D9 3.10550 -0.00033 0.01568 -0.03305 -0.01737 3.08813 D10 -0.05452 -0.00017 -0.01516 0.00288 -0.01227 -0.06679 D11 3.08885 0.00173 0.01915 -0.01450 0.00278 3.09163 D12 -0.00324 -0.00003 -0.03272 0.03680 0.00371 0.00047 D13 -0.06864 0.00163 -0.00831 0.00910 -0.00024 -0.06889 D14 3.12245 -0.00013 -0.06017 0.06040 0.00069 3.12313 D15 2.89762 0.00078 0.14640 0.10212 0.24744 -3.13813 D16 0.79803 0.00046 0.16531 0.08400 0.24964 1.04767 D17 -1.20071 0.00043 0.17921 0.08321 0.26076 -0.93995 D18 -0.22864 0.00087 0.17288 0.07924 0.25025 0.02160 D19 -2.32823 0.00055 0.19178 0.06112 0.25244 -2.07579 D20 1.95622 0.00051 0.20569 0.06033 0.26356 2.21978 D21 1.24118 0.00038 0.06998 0.00218 0.06948 1.31066 D22 -2.94310 0.00047 0.05119 0.01575 0.06428 -2.87881 D23 -0.93862 0.00055 0.04131 0.01786 0.05807 -0.88055 D24 -0.91905 0.00039 0.05605 -0.00036 0.05479 -0.86425 D25 1.17987 0.00048 0.03727 0.01321 0.04959 1.22946 D26 -3.09884 0.00056 0.02738 0.01533 0.04338 -3.05546 D27 -2.92659 -0.00001 0.05898 0.00410 0.06191 -2.86468 D28 -0.82768 0.00007 0.04019 0.01767 0.05671 -0.77097 D29 1.17680 0.00015 0.03031 0.01978 0.05050 1.22729 Item Value Threshold Converged? Maximum Force 0.006593 0.000450 NO RMS Force 0.001325 0.000300 NO Maximum Displacement 1.034681 0.001800 NO RMS Displacement 0.239521 0.001200 NO Predicted change in Energy=-1.864379D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.309413 -4.070593 1.924504 2 1 0 0.346987 -4.272663 2.363954 3 6 0 3.631927 -4.500397 -0.443458 4 1 0 4.515332 -4.137794 -0.944091 5 6 0 1.260801 -3.907387 0.418661 6 1 0 0.919031 -4.837655 -0.028071 7 1 0 0.486822 -3.169805 0.206530 8 6 0 2.347039 -3.943082 2.719216 9 1 0 2.242230 -4.037211 3.783533 10 1 0 3.337872 -3.754101 2.359440 11 6 0 3.597342 -5.754140 -0.059762 12 1 0 2.768880 -6.169281 0.483057 13 1 0 4.426890 -6.413976 -0.235555 14 6 0 2.550441 -3.457425 -0.292935 15 1 0 2.274930 -3.135474 -1.296055 16 1 0 2.961103 -2.575489 0.191913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077132 0.000000 3 C 3.344555 4.327153 0.000000 4 H 4.302472 5.323199 1.078201 0.000000 5 C 1.515442 2.180057 2.591747 3.535838 0.000000 6 H 2.133854 2.523536 2.765157 3.776543 1.087095 7 H 2.107015 2.427001 3.476297 4.299979 1.089986 8 C 1.313200 2.057922 3.458907 4.261363 2.544354 9 H 2.080204 2.379619 4.473617 5.246669 3.507481 10 H 2.098567 3.035510 2.915419 3.528023 2.846814 11 C 3.465005 4.316709 1.311599 2.058475 3.016423 12 H 2.934672 3.605620 2.094863 3.035421 2.719304 13 H 4.458246 5.290394 2.082540 2.385550 4.090856 14 C 2.614032 3.546673 1.509986 2.178921 1.540133 15 H 3.489796 4.290202 2.105084 2.479500 2.136483 16 H 2.822285 3.798917 2.135175 2.479300 2.171727 6 7 8 9 10 6 H 0.000000 7 H 1.738841 0.000000 8 C 3.222895 3.220552 0.000000 9 H 4.113379 4.077843 1.073600 0.000000 10 H 3.567225 3.620071 1.070935 1.818962 0.000000 11 C 2.830953 4.052781 3.544842 4.422114 3.149607 12 H 2.335898 3.779036 3.183444 3.964369 3.110894 13 H 3.851352 5.122911 4.377415 5.155077 3.872324 14 C 2.153297 2.142595 3.057824 4.129012 2.782653 15 H 2.518665 2.335866 4.096319 5.159110 3.856837 16 H 3.055463 2.544699 2.938477 3.943748 2.495848 11 12 13 14 15 11 C 0.000000 12 H 1.073938 0.000000 13 H 1.074447 1.823533 0.000000 14 C 2.534812 2.829141 3.502220 0.000000 15 H 3.183490 3.551509 4.062532 1.088949 0.000000 16 H 3.251456 3.610686 4.131010 1.086983 1.731608 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 1.644691 -0.030837 0.326147 2 1 0 2.480639 0.098367 0.993013 3 6 0 -1.632217 -0.060199 -0.342473 4 1 0 -2.423821 -0.017040 -1.073240 5 6 0 0.567181 1.020234 0.501602 6 1 0 0.160116 0.946495 1.506906 7 1 0 1.061484 1.990201 0.447765 8 6 0 1.688136 -1.006510 -0.551729 9 1 0 2.536255 -1.662479 -0.606648 10 1 0 0.892989 -1.207756 -1.240310 11 6 0 -1.673369 -0.998077 0.573487 12 1 0 -0.896156 -1.126972 1.303328 13 1 0 -2.474561 -1.713367 0.603289 14 6 0 -0.596173 1.025797 -0.507648 15 1 0 -1.112938 1.978859 -0.405483 16 1 0 -0.213495 1.011238 -1.524938 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3087665 2.5686352 2.1335743 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.3338957342 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.687267499 A.U. after 13 cycles Convg = 0.5096D-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 -0.002974069 0.002527106 -0.002151807 2 1 -0.000126735 -0.000880888 -0.000045056 3 6 0.004544802 0.005311416 -0.002474871 4 1 -0.000646150 -0.000518746 -0.000695156 5 6 -0.001281722 0.000219570 -0.000548827 6 1 -0.000532067 0.000320309 0.000128341 7 1 0.001228319 -0.001213864 -0.000061284 8 6 0.002938602 0.000082381 0.001822164 9 1 0.000143693 -0.000805211 0.000099181 10 1 0.000562095 0.000739851 -0.001392771 11 6 -0.000818091 -0.005442939 0.005296522 12 1 0.000331688 -0.000076638 -0.001804823 13 1 -0.000768952 0.000339186 -0.000401927 14 6 -0.002219534 0.001037330 0.000022116 15 1 0.000074410 -0.000286461 0.000199919 16 1 -0.000456290 -0.001352401 0.002008278 ------------------------------------------------------------------- Cartesian Forces: Max 0.005442939 RMS 0.001895343 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006094207 RMS 0.001567568 Search for a local minimum. Step number 9 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -1.23D-03 DEPred=-1.86D-03 R= 6.59D-01 SS= 1.41D+00 RLast= 1.47D+00 DXNew= 2.9571D+00 4.4181D+00 Trust test= 6.59D-01 RLast= 1.47D+00 DXMaxT set to 2.96D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00169 0.00240 0.00865 0.01321 0.01678 Eigenvalues --- 0.01881 0.02686 0.02775 0.03023 0.03678 Eigenvalues --- 0.03966 0.05250 0.05335 0.06892 0.09983 Eigenvalues --- 0.10036 0.13434 0.14821 0.15934 0.15994 Eigenvalues --- 0.16057 0.16146 0.16439 0.17610 0.22129 Eigenvalues --- 0.22434 0.25675 0.28073 0.28723 0.34214 Eigenvalues --- 0.36930 0.37211 0.37228 0.37230 0.37230 Eigenvalues --- 0.37237 0.37249 0.37362 0.37470 0.37915 Eigenvalues --- 0.55384 0.647941000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.31419505D-04 EMin= 1.68569897D-03 Quartic linear search produced a step of -0.20795. Iteration 1 RMS(Cart)= 0.05016874 RMS(Int)= 0.00171391 Iteration 2 RMS(Cart)= 0.00191589 RMS(Int)= 0.00038354 Iteration 3 RMS(Cart)= 0.00000185 RMS(Int)= 0.00038354 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00038354 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03548 0.00026 -0.00037 0.00066 0.00029 2.03577 R2 2.86377 -0.00171 0.00199 -0.00377 -0.00154 2.86223 R3 2.48159 0.00320 -0.00053 0.00631 0.00579 2.48737 R4 5.54573 -0.00027 -0.12211 0.08456 -0.03819 5.50753 R5 2.03750 -0.00038 -0.00043 -0.00085 -0.00127 2.03623 R6 2.47856 0.00603 -0.00015 0.00916 0.00935 2.48791 R7 2.85346 0.00241 0.00167 0.00555 0.00779 2.86125 R8 2.05431 -0.00016 -0.00069 -0.00033 -0.00102 2.05329 R9 2.05978 -0.00168 -0.00044 -0.00390 -0.00434 2.05543 R10 2.91043 -0.00113 0.00165 -0.00400 -0.00208 2.90835 R11 2.02881 0.00015 -0.00009 0.00031 0.00022 2.02903 R12 2.02377 0.00112 0.00048 0.00156 0.00203 2.02581 R13 2.02945 -0.00123 -0.00096 -0.00209 -0.00327 2.02618 R14 2.03041 -0.00074 0.00027 -0.00194 -0.00167 2.02874 R15 2.05781 -0.00029 -0.00072 -0.00030 -0.00102 2.05679 R16 2.05410 -0.00037 0.00020 -0.00201 -0.00181 2.05229 A1 1.97898 0.00210 0.00513 0.00480 0.00978 1.98876 A2 2.06840 0.00221 -0.00043 0.00735 0.00677 2.07518 A3 2.23474 -0.00427 -0.00468 -0.01078 -0.01561 2.21913 A4 2.07021 0.00077 -0.00024 0.00315 0.00214 2.07234 A5 1.98321 0.00105 0.00264 0.00433 0.00620 1.98941 A6 2.22964 -0.00182 -0.00239 -0.00766 -0.00858 2.22106 A7 1.90314 0.00189 0.00084 0.00404 0.00496 1.90810 A8 1.86402 0.00200 0.00183 0.00755 0.00909 1.87311 A9 2.05298 -0.00609 -0.00277 -0.01876 -0.02115 2.03183 A10 1.85027 -0.00096 0.00175 -0.00269 -0.00094 1.84933 A11 1.90011 0.00203 -0.00247 0.00740 0.00483 1.90494 A12 1.88280 0.00152 0.00134 0.00368 0.00492 1.88773 A13 2.11097 0.00078 0.00110 0.00269 0.00379 2.11476 A14 2.14704 -0.00152 -0.00076 -0.00731 -0.00807 2.13897 A15 2.02510 0.00074 -0.00035 0.00460 0.00425 2.02935 A16 2.13852 0.00060 -0.00233 0.00456 0.00289 2.14141 A17 2.11625 -0.00031 0.00098 -0.00222 -0.00168 2.11457 A18 2.02740 -0.00022 0.00136 -0.00139 -0.00047 2.02692 A19 2.03085 0.00114 -0.00168 0.00298 0.00280 2.03365 A20 1.86878 -0.00023 0.00149 0.00494 0.00571 1.87449 A21 1.91165 -0.00020 -0.00015 -0.00809 -0.00866 1.90299 A22 1.87564 0.00013 0.00033 0.00857 0.00860 1.88424 A23 1.92550 -0.00169 -0.00097 -0.01472 -0.01637 1.90912 A24 1.84066 0.00092 0.00136 0.00819 0.00982 1.85048 D1 -1.08735 0.00025 0.09816 -0.00406 0.09419 -0.99316 D2 0.90485 0.00108 0.10158 -0.00136 0.10027 1.00511 D3 3.02243 0.00056 0.10292 -0.00312 0.09966 3.12209 D4 2.10514 -0.00054 0.09753 -0.03710 0.06052 2.16566 D5 -2.18584 0.00029 0.10095 -0.03440 0.06659 -2.11925 D6 -0.06826 -0.00022 0.10229 -0.03616 0.06599 -0.00227 D7 -0.00029 0.00031 0.00283 0.00102 0.00385 0.00356 D8 3.12797 0.00006 0.00177 -0.00099 0.00079 3.12876 D9 3.08813 0.00111 0.00361 0.03543 0.03904 3.12717 D10 -0.06679 0.00087 0.00255 0.03343 0.03597 -0.03082 D11 3.09163 0.00146 -0.00058 0.02532 0.02502 3.11665 D12 0.00047 -0.00035 -0.00077 0.00176 0.00104 0.00150 D13 -0.06889 0.00117 0.00005 0.01249 0.01271 -0.05618 D14 3.12313 -0.00065 -0.00014 -0.01107 -0.01127 3.11186 D15 -3.13813 0.00053 -0.05146 0.03053 -0.02077 3.12429 D16 1.04767 -0.00020 -0.05191 0.01387 -0.03810 1.00956 D17 -0.93995 -0.00105 -0.05422 0.00568 -0.04828 -0.98823 D18 0.02160 0.00081 -0.05204 0.04283 -0.00893 0.01267 D19 -2.07579 0.00008 -0.05249 0.02617 -0.02626 -2.10205 D20 2.21978 -0.00077 -0.05481 0.01798 -0.03644 2.18334 D21 1.31066 -0.00039 -0.01445 0.00911 -0.00491 1.30575 D22 -2.87881 0.00015 -0.01337 0.02387 0.01093 -2.86788 D23 -0.88055 0.00043 -0.01207 0.03071 0.01876 -0.86179 D24 -0.86425 -0.00002 -0.01139 0.01169 0.00045 -0.86380 D25 1.22946 0.00052 -0.01031 0.02645 0.01630 1.24576 D26 -3.05546 0.00080 -0.00902 0.03329 0.02412 -3.03134 D27 -2.86468 -0.00073 -0.01287 0.00914 -0.00354 -2.86822 D28 -0.77097 -0.00019 -0.01179 0.02390 0.01231 -0.75867 D29 1.22729 0.00010 -0.01050 0.03074 0.02013 1.24742 Item Value Threshold Converged? Maximum Force 0.006094 0.000450 NO RMS Force 0.001568 0.000300 NO Maximum Displacement 0.251683 0.001800 NO RMS Displacement 0.050257 0.001200 NO Predicted change in Energy=-4.680718D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.311107 -4.084736 1.914011 2 1 0 0.374082 -4.379596 2.356261 3 6 0 3.634182 -4.507934 -0.427506 4 1 0 4.520582 -4.155843 -0.928898 5 6 0 1.252024 -3.904725 0.411278 6 1 0 0.904827 -4.826254 -0.047898 7 1 0 0.486387 -3.160440 0.204141 8 6 0 2.354268 -3.903016 2.695892 9 1 0 2.284615 -4.046666 3.757672 10 1 0 3.316724 -3.620916 2.317337 11 6 0 3.579807 -5.767338 -0.047714 12 1 0 2.739039 -6.178769 0.475221 13 1 0 4.398524 -6.437832 -0.228489 14 6 0 2.554206 -3.457523 -0.276442 15 1 0 2.302281 -3.103833 -1.274475 16 1 0 2.964387 -2.601050 0.250491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077285 0.000000 3 C 3.325429 4.288832 0.000000 4 H 4.288114 5.294884 1.077528 0.000000 5 C 1.514629 2.186148 2.596554 3.541554 0.000000 6 H 2.136353 2.502234 2.773951 3.781441 1.086556 7 H 2.111431 2.476000 3.481857 4.306894 1.087689 8 C 1.316261 2.064852 3.429244 4.230359 2.536612 9 H 2.085246 2.392683 4.421517 5.193786 3.504959 10 H 2.097689 3.039121 2.902024 3.503350 2.824286 11 C 3.438971 4.240472 1.316548 2.063603 3.016384 12 H 2.914461 3.516868 2.099496 3.039354 2.717826 13 H 4.433905 5.207052 2.085266 2.390176 4.089791 14 C 2.595530 3.540379 1.514111 2.186318 1.539034 15 H 3.480092 4.304389 2.112537 2.479315 2.141549 16 H 2.775240 3.782482 2.131785 2.496013 2.158149 6 7 8 9 10 6 H 0.000000 7 H 1.735958 0.000000 8 C 3.237534 3.201440 0.000000 9 H 4.122370 4.080025 1.073715 0.000000 10 H 3.586701 3.562084 1.072011 1.822383 0.000000 11 C 2.835694 4.053221 3.536244 4.372551 3.204654 12 H 2.338222 3.776008 3.202886 3.940412 3.204641 13 H 3.851716 5.121843 4.376788 5.106443 3.947978 14 C 2.155483 2.143617 3.012177 4.085810 2.708472 15 H 2.534581 2.342431 4.050334 5.119741 3.767968 16 H 3.046696 2.540777 2.836785 3.853857 2.331549 11 12 13 14 15 11 C 0.000000 12 H 1.072207 0.000000 13 H 1.073563 1.821046 0.000000 14 C 2.537601 2.829194 3.505146 0.000000 15 H 3.198636 3.564747 4.074784 1.088408 0.000000 16 H 3.239297 3.591846 4.123962 1.086026 1.736863 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 -1.627786 -0.055623 -0.347723 2 1 0 -2.421141 -0.007110 -1.074893 3 6 0 1.623368 -0.055250 0.351185 4 1 0 2.415259 -0.007171 1.080338 5 6 0 -0.575779 1.021466 -0.512835 6 1 0 -0.157920 0.965491 -1.514266 7 1 0 -1.083353 1.981649 -0.453819 8 6 0 -1.667535 -0.992994 0.575478 9 1 0 -2.470781 -1.704630 0.610601 10 1 0 -0.903924 -1.102202 1.319909 11 6 0 1.674972 -0.985604 -0.578909 12 1 0 0.910775 -1.105254 -1.321414 13 1 0 2.485794 -1.688191 -0.617348 14 6 0 0.571160 1.021354 0.513400 15 1 0 1.077148 1.982994 0.451287 16 1 0 0.157730 0.964328 1.516034 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2893942 2.5853475 2.1667598 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.6619127038 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.687680141 A.U. after 13 cycles Convg = 0.3439D-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 0.000380518 -0.000641439 0.000278111 2 1 0.000158447 -0.000066426 0.000055801 3 6 0.000020685 -0.001600750 -0.000845456 4 1 -0.000291241 0.000038160 0.000033272 5 6 0.000189515 -0.000205129 -0.000445581 6 1 -0.000249842 -0.000176181 0.000614668 7 1 0.000214235 0.000181647 -0.000270469 8 6 -0.000569116 0.000044450 -0.000446954 9 1 -0.000048438 0.000362141 -0.000105456 10 1 0.000072609 -0.000414380 0.000034995 11 6 0.000151972 0.000991196 0.000780983 12 1 -0.000202193 0.000211983 -0.000433754 13 1 0.000068364 0.000083964 -0.000044388 14 6 -0.000170091 0.000950240 0.000368944 15 1 0.000278935 -0.000182721 0.000374720 16 1 -0.000004362 0.000423244 0.000050564 ------------------------------------------------------------------- Cartesian Forces: Max 0.001600750 RMS 0.000437417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001010738 RMS 0.000272969 Search for a local minimum. Step number 10 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 9 10 DE= -4.13D-04 DEPred=-4.68D-04 R= 8.82D-01 SS= 1.41D+00 RLast= 2.38D-01 DXNew= 4.9733D+00 7.1461D-01 Trust test= 8.82D-01 RLast= 2.38D-01 DXMaxT set to 2.96D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00184 0.00238 0.00888 0.01385 0.01675 Eigenvalues --- 0.01903 0.02684 0.02927 0.03061 0.03764 Eigenvalues --- 0.03990 0.05216 0.05281 0.06770 0.09861 Eigenvalues --- 0.09980 0.13249 0.14821 0.15939 0.15992 Eigenvalues --- 0.16062 0.16130 0.16433 0.17674 0.22105 Eigenvalues --- 0.22337 0.25314 0.27907 0.28728 0.33558 Eigenvalues --- 0.36912 0.37138 0.37214 0.37230 0.37230 Eigenvalues --- 0.37236 0.37267 0.37286 0.37485 0.37881 Eigenvalues --- 0.55415 0.652651000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.61567217D-05 EMin= 1.84398137D-03 Quartic linear search produced a step of -0.07455. Iteration 1 RMS(Cart)= 0.01037117 RMS(Int)= 0.00006888 Iteration 2 RMS(Cart)= 0.00008167 RMS(Int)= 0.00001757 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001757 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03577 -0.00010 -0.00002 -0.00019 -0.00021 2.03556 R2 2.86223 0.00000 0.00011 0.00039 0.00050 2.86273 R3 2.48737 -0.00074 -0.00043 -0.00146 -0.00189 2.48548 R4 5.50753 -0.00026 0.00285 -0.01179 -0.00891 5.49862 R5 2.03623 -0.00024 0.00009 -0.00079 -0.00069 2.03554 R6 2.48791 -0.00101 -0.00070 -0.00152 -0.00223 2.48568 R7 2.86125 0.00029 -0.00058 0.00226 0.00165 2.86291 R8 2.05329 -0.00003 0.00008 -0.00005 0.00002 2.05332 R9 2.05543 0.00003 0.00032 -0.00034 -0.00001 2.05542 R10 2.90835 0.00012 0.00015 0.00061 0.00075 2.90910 R11 2.02903 -0.00015 -0.00002 -0.00032 -0.00034 2.02869 R12 2.02581 -0.00006 -0.00015 0.00009 -0.00006 2.02575 R13 2.02618 -0.00022 0.00024 -0.00091 -0.00066 2.02552 R14 2.02874 0.00001 0.00012 -0.00003 0.00010 2.02884 R15 2.05679 -0.00047 0.00008 -0.00113 -0.00106 2.05573 R16 2.05229 0.00036 0.00013 0.00085 0.00098 2.05327 A1 1.98876 0.00022 -0.00073 0.00238 0.00166 1.99042 A2 2.07518 -0.00001 -0.00050 0.00000 -0.00050 2.07467 A3 2.21913 -0.00022 0.00116 -0.00243 -0.00125 2.21787 A4 2.07234 0.00016 -0.00016 0.00117 0.00103 2.07338 A5 1.98941 -0.00014 -0.00046 0.00042 -0.00002 1.98939 A6 2.22106 -0.00001 0.00064 -0.00137 -0.00081 2.22025 A7 1.90810 -0.00058 -0.00037 -0.00232 -0.00270 1.90541 A8 1.87311 0.00029 -0.00068 0.00122 0.00056 1.87366 A9 2.03183 0.00010 0.00158 -0.00169 -0.00013 2.03170 A10 1.84933 0.00005 0.00007 0.00060 0.00068 1.85001 A11 1.90494 0.00068 -0.00036 0.00551 0.00516 1.91010 A12 1.88773 -0.00055 -0.00037 -0.00324 -0.00360 1.88413 A13 2.11476 0.00000 -0.00028 0.00058 0.00029 2.11505 A14 2.13897 0.00006 0.00060 -0.00061 -0.00001 2.13896 A15 2.02935 -0.00006 -0.00032 0.00000 -0.00032 2.02903 A16 2.14141 -0.00002 -0.00022 -0.00124 -0.00150 2.13991 A17 2.11457 -0.00010 0.00013 0.00003 0.00015 2.11472 A18 2.02692 0.00013 0.00004 0.00152 0.00155 2.02848 A19 2.03365 -0.00014 -0.00021 0.00000 -0.00027 2.03338 A20 1.87449 -0.00018 -0.00043 -0.00251 -0.00291 1.87159 A21 1.90299 0.00025 0.00065 0.00242 0.00309 1.90609 A22 1.88424 0.00015 -0.00064 0.00076 0.00013 1.88437 A23 1.90912 0.00001 0.00122 -0.00107 0.00018 1.90930 A24 1.85048 -0.00008 -0.00073 0.00039 -0.00036 1.85012 D1 -0.99316 0.00006 -0.00702 -0.00281 -0.00984 -1.00300 D2 1.00511 -0.00002 -0.00747 -0.00263 -0.01011 0.99501 D3 3.12209 -0.00044 -0.00743 -0.00702 -0.01444 3.10765 D4 2.16566 0.00015 -0.00451 0.00045 -0.00406 2.16160 D5 -2.11925 0.00007 -0.00496 0.00064 -0.00433 -2.12358 D6 -0.00227 -0.00035 -0.00492 -0.00376 -0.00867 -0.01094 D7 0.00356 -0.00026 -0.00029 -0.00469 -0.00498 -0.00142 D8 3.12876 -0.00031 -0.00006 -0.00725 -0.00731 3.12144 D9 3.12717 -0.00035 -0.00291 -0.00808 -0.01099 3.11618 D10 -0.03082 -0.00040 -0.00268 -0.01064 -0.01332 -0.04414 D11 3.11665 0.00036 -0.00187 0.00976 0.00788 3.12453 D12 0.00150 -0.00007 -0.00008 -0.00455 -0.00463 -0.00312 D13 -0.05618 0.00051 -0.00095 0.01888 0.01793 -0.03825 D14 3.11186 0.00009 0.00084 0.00458 0.00542 3.11729 D15 3.12429 0.00000 0.00155 -0.02043 -0.01889 3.10540 D16 1.00956 0.00005 0.00284 -0.01948 -0.01664 0.99293 D17 -0.98823 0.00011 0.00360 -0.01984 -0.01625 -1.00447 D18 0.01267 -0.00015 0.00067 -0.02920 -0.02854 -0.01587 D19 -2.10205 -0.00011 0.00196 -0.02825 -0.02629 -2.12834 D20 2.18334 -0.00004 0.00272 -0.02861 -0.02590 2.15744 D21 1.30575 0.00013 0.00037 0.01405 0.01439 1.32014 D22 -2.86788 -0.00009 -0.00082 0.01136 0.01052 -2.85736 D23 -0.86179 -0.00011 -0.00140 0.01167 0.01026 -0.85153 D24 -0.86380 0.00027 -0.00003 0.01385 0.01381 -0.84999 D25 1.24576 0.00005 -0.00121 0.01116 0.00993 1.25569 D26 -3.03134 0.00004 -0.00180 0.01147 0.00968 -3.02167 D27 -2.86822 0.00015 0.00026 0.01199 0.01225 -2.85597 D28 -0.75867 -0.00007 -0.00092 0.00930 0.00838 -0.75029 D29 1.24742 -0.00008 -0.00150 0.00961 0.00812 1.25554 Item Value Threshold Converged? Maximum Force 0.001011 0.000450 NO RMS Force 0.000273 0.000300 YES Maximum Displacement 0.042696 0.001800 NO RMS Displacement 0.010376 0.001200 NO Predicted change in Energy=-3.093092D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.307919 -4.084985 1.914282 2 1 0 0.368056 -4.368848 2.357428 3 6 0 3.633127 -4.509192 -0.436847 4 1 0 4.512461 -4.159637 -0.951492 5 6 0 1.252794 -3.907507 0.410832 6 1 0 0.905666 -4.830750 -0.044972 7 1 0 0.488311 -3.163122 0.199857 8 6 0 2.350492 -3.906695 2.696050 9 1 0 2.277101 -4.037824 3.759019 10 1 0 3.317412 -3.641731 2.316577 11 6 0 3.585727 -5.763528 -0.043674 12 1 0 2.748126 -6.171456 0.486326 13 1 0 4.402107 -6.435421 -0.230032 14 6 0 2.555882 -3.456542 -0.273595 15 1 0 2.304735 -3.095392 -1.268536 16 1 0 2.967128 -2.603841 0.259660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077172 0.000000 3 C 3.333819 4.299809 0.000000 4 H 4.299689 5.307430 1.077162 0.000000 5 C 1.514892 2.187426 2.597416 3.541882 0.000000 6 H 2.134631 2.504776 2.774168 3.779040 1.086569 7 H 2.112070 2.474540 3.479534 4.302607 1.087682 8 C 1.315260 2.063566 3.438488 4.247665 2.535185 9 H 2.084369 2.391336 4.434668 5.215418 3.503790 10 H 2.096754 3.037939 2.904051 3.518046 2.822260 11 C 3.440858 4.250156 1.315366 2.062871 3.015620 12 H 2.909745 3.523514 2.097283 3.037699 2.714255 13 H 4.438089 5.219123 2.084337 2.389953 4.088915 14 C 2.595988 3.541351 1.514985 2.186799 1.539431 15 H 3.478975 4.303491 2.110726 2.471273 2.141585 16 H 2.772099 3.777705 2.135191 2.505084 2.159013 6 7 8 9 10 6 H 0.000000 7 H 1.736406 0.000000 8 C 3.233358 3.201811 0.000000 9 H 4.120668 4.078296 1.073538 0.000000 10 H 3.578715 3.565583 1.071979 1.822025 0.000000 11 C 2.837746 4.051592 3.532665 4.376189 3.185090 12 H 2.339750 3.773446 3.189065 3.935069 3.173865 13 H 3.851535 5.119623 4.377846 5.116312 3.932746 14 C 2.159613 2.141284 3.010584 4.083819 2.706144 15 H 2.542827 2.336698 4.047005 5.115198 3.765241 16 H 3.049844 2.541830 2.830841 3.844210 2.330412 11 12 13 14 15 11 C 0.000000 12 H 1.071859 0.000000 13 H 1.073614 1.821675 0.000000 14 C 2.536854 2.825809 3.504878 0.000000 15 H 3.203151 3.569077 4.078389 1.087848 0.000000 16 H 3.233929 3.581510 4.120676 1.086546 1.736598 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 1.630827 -0.053810 0.346195 2 1 0 2.431192 0.001663 1.064971 3 6 0 -1.630564 -0.049897 -0.344935 4 1 0 -2.430627 0.009047 -1.063754 5 6 0 0.575114 1.019605 0.513971 6 1 0 0.161328 0.959475 1.516866 7 1 0 1.078611 1.981905 0.454635 8 6 0 1.668349 -0.991970 -0.574868 9 1 0 2.478568 -1.694834 -0.619708 10 1 0 0.894958 -1.112473 -1.307319 11 6 0 -1.672322 -0.990223 0.573886 12 1 0 -0.902031 -1.114270 1.308832 13 1 0 -2.486050 -1.689253 0.616895 14 6 0 -0.570835 1.019488 -0.513963 15 1 0 -1.073022 1.982788 -0.456756 16 1 0 -0.156348 0.956795 -1.516387 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3031764 2.5826313 2.1630743 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.6705571153 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.687707939 A.U. after 13 cycles Convg = 0.2066D-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 -0.000516346 0.000085251 -0.000421053 2 1 -0.000032766 0.000045756 -0.000095700 3 6 0.000186070 0.000588164 0.000130664 4 1 -0.000052829 0.000130086 -0.000047954 5 6 0.000055087 -0.000286075 -0.000096906 6 1 0.000099448 0.000037463 0.000003152 7 1 -0.000036086 -0.000004072 0.000059246 8 6 0.000636677 -0.000103245 0.000336798 9 1 0.000035546 -0.000031658 0.000009017 10 1 0.000012303 0.000042350 0.000059223 11 6 -0.000243508 -0.000571053 0.000004921 12 1 -0.000067255 0.000052860 0.000206700 13 1 -0.000002543 0.000041927 0.000064147 14 6 -0.000080162 0.000011145 -0.000289252 15 1 -0.000050405 0.000076383 0.000115712 16 1 0.000056769 -0.000115282 -0.000038715 ------------------------------------------------------------------- Cartesian Forces: Max 0.000636677 RMS 0.000209271 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000770808 RMS 0.000142425 Search for a local minimum. Step number 11 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 DE= -2.78D-05 DEPred=-3.09D-05 R= 8.99D-01 SS= 1.41D+00 RLast= 7.53D-02 DXNew= 4.9733D+00 2.2584D-01 Trust test= 8.99D-01 RLast= 7.53D-02 DXMaxT set to 2.96D+00 Eigenvalues --- 0.00189 0.00231 0.00874 0.01380 0.01661 Eigenvalues --- 0.01941 0.02674 0.02956 0.03035 0.03929 Eigenvalues --- 0.04000 0.05261 0.05268 0.06715 0.09863 Eigenvalues --- 0.09981 0.13592 0.14815 0.15915 0.15993 Eigenvalues --- 0.16061 0.16091 0.16419 0.17569 0.22144 Eigenvalues --- 0.22349 0.25310 0.27954 0.28750 0.33779 Eigenvalues --- 0.36814 0.37169 0.37222 0.37230 0.37236 Eigenvalues --- 0.37250 0.37265 0.37289 0.37459 0.37888 Eigenvalues --- 0.56016 0.684881000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 RFO step: Lambda=-2.38216388D-06. DIIS coeffs: 0.91056 0.08944 Iteration 1 RMS(Cart)= 0.00569599 RMS(Int)= 0.00001976 Iteration 2 RMS(Cart)= 0.00003476 RMS(Int)= 0.00000135 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000135 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03556 -0.00002 0.00002 -0.00010 -0.00008 2.03548 R2 2.86273 -0.00003 -0.00004 0.00019 0.00015 2.86288 R3 2.48548 0.00077 0.00017 0.00044 0.00061 2.48609 R4 5.49862 -0.00021 0.00080 -0.00034 0.00045 5.49907 R5 2.03554 0.00002 0.00006 -0.00010 -0.00004 2.03550 R6 2.48568 0.00066 0.00020 0.00017 0.00037 2.48605 R7 2.86291 -0.00014 -0.00015 -0.00004 -0.00019 2.86272 R8 2.05332 -0.00006 0.00000 -0.00004 -0.00005 2.05327 R9 2.05542 0.00001 0.00000 0.00007 0.00007 2.05549 R10 2.90910 -0.00013 -0.00007 -0.00005 -0.00011 2.90899 R11 2.02869 0.00001 0.00003 -0.00004 -0.00001 2.02868 R12 2.02575 0.00000 0.00001 -0.00005 -0.00005 2.02570 R13 2.02552 0.00006 0.00006 0.00016 0.00022 2.02574 R14 2.02884 -0.00004 -0.00001 -0.00001 -0.00002 2.02882 R15 2.05573 -0.00007 0.00009 -0.00030 -0.00021 2.05553 R16 2.05327 -0.00009 -0.00009 0.00004 -0.00005 2.05323 A1 1.99042 -0.00013 -0.00015 -0.00036 -0.00051 1.98991 A2 2.07467 0.00008 0.00004 0.00015 0.00020 2.07487 A3 2.21787 0.00006 0.00011 0.00026 0.00037 2.21825 A4 2.07338 0.00015 -0.00009 0.00120 0.00110 2.07448 A5 1.98939 -0.00014 0.00000 -0.00038 -0.00038 1.98900 A6 2.22025 -0.00001 0.00007 -0.00084 -0.00076 2.21949 A7 1.90541 0.00003 0.00024 -0.00023 0.00001 1.90541 A8 1.87366 -0.00003 -0.00005 -0.00058 -0.00063 1.87303 A9 2.03170 -0.00003 0.00001 -0.00006 -0.00004 2.03165 A10 1.85001 0.00002 -0.00006 0.00038 0.00032 1.85033 A11 1.91010 -0.00001 -0.00046 0.00072 0.00026 1.91036 A12 1.88413 0.00002 0.00032 -0.00022 0.00010 1.88423 A13 2.11505 0.00000 -0.00003 -0.00001 -0.00004 2.11502 A14 2.13896 0.00006 0.00000 0.00032 0.00032 2.13928 A15 2.02903 -0.00006 0.00003 -0.00033 -0.00030 2.02873 A16 2.13991 0.00015 0.00013 -0.00060 -0.00046 2.13945 A17 2.11472 -0.00008 -0.00001 0.00012 0.00011 2.11483 A18 2.02848 -0.00008 -0.00014 0.00047 0.00033 2.02880 A19 2.03338 -0.00011 0.00002 -0.00088 -0.00085 2.03253 A20 1.87159 0.00016 0.00026 0.00109 0.00135 1.87294 A21 1.90609 -0.00008 -0.00028 -0.00052 -0.00080 1.90528 A22 1.88437 -0.00003 -0.00001 0.00043 0.00042 1.88479 A23 1.90930 0.00009 -0.00002 -0.00005 -0.00006 1.90924 A24 1.85012 -0.00003 0.00003 0.00004 0.00008 1.85020 D1 -1.00300 -0.00004 0.00088 -0.01135 -0.01047 -1.01347 D2 0.99501 -0.00002 0.00090 -0.01132 -0.01042 0.98459 D3 3.10765 -0.00003 0.00129 -0.01209 -0.01080 3.09685 D4 2.16160 -0.00011 0.00036 -0.01446 -0.01410 2.14750 D5 -2.12358 -0.00009 0.00039 -0.01443 -0.01405 -2.13762 D6 -0.01094 -0.00011 0.00078 -0.01520 -0.01442 -0.02536 D7 -0.00142 -0.00001 0.00045 -0.00110 -0.00066 -0.00208 D8 3.12144 0.00000 0.00065 -0.00244 -0.00178 3.11966 D9 3.11618 0.00007 0.00098 0.00213 0.00312 3.11930 D10 -0.04414 0.00008 0.00119 0.00080 0.00199 -0.04215 D11 3.12453 -0.00005 -0.00070 0.00100 0.00030 3.12483 D12 -0.00312 0.00007 0.00041 0.00184 0.00225 -0.00087 D13 -0.03825 -0.00008 -0.00160 -0.00079 -0.00240 -0.04065 D14 3.11729 0.00004 -0.00049 0.00005 -0.00044 3.11684 D15 3.10540 0.00001 0.00169 -0.00113 0.00056 3.10596 D16 0.99293 -0.00001 0.00149 -0.00195 -0.00046 0.99247 D17 -1.00447 -0.00003 0.00145 -0.00231 -0.00085 -1.00533 D18 -0.01587 0.00003 0.00255 0.00057 0.00312 -0.01275 D19 -2.12834 0.00001 0.00235 -0.00025 0.00210 -2.12624 D20 2.15744 0.00000 0.00232 -0.00061 0.00171 2.15915 D21 1.32014 -0.00007 -0.00129 0.00285 0.00157 1.32171 D22 -2.85736 0.00005 -0.00094 0.00402 0.00308 -2.85428 D23 -0.85153 0.00005 -0.00092 0.00428 0.00336 -0.84817 D24 -0.84999 -0.00009 -0.00123 0.00260 0.00137 -0.84862 D25 1.25569 0.00003 -0.00089 0.00377 0.00288 1.25857 D26 -3.02167 0.00003 -0.00087 0.00403 0.00317 -3.01850 D27 -2.85597 -0.00011 -0.00110 0.00189 0.00080 -2.85517 D28 -0.75029 0.00001 -0.00075 0.00306 0.00231 -0.74798 D29 1.25554 0.00001 -0.00073 0.00332 0.00259 1.25813 Item Value Threshold Converged? Maximum Force 0.000771 0.000450 NO RMS Force 0.000142 0.000300 YES Maximum Displacement 0.029059 0.001800 NO RMS Displacement 0.005693 0.001200 NO Predicted change in Energy=-3.955091D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.307162 -4.081101 1.914154 2 1 0 0.365258 -4.356245 2.358365 3 6 0 3.633584 -4.506851 -0.435360 4 1 0 4.512580 -4.156407 -0.949935 5 6 0 1.252454 -3.908639 0.410028 6 1 0 0.908246 -4.834314 -0.042991 7 1 0 0.485868 -3.166995 0.196846 8 6 0 2.352453 -3.911593 2.694792 9 1 0 2.278946 -4.040790 3.757982 10 1 0 3.321722 -3.657108 2.314213 11 6 0 3.585955 -5.761294 -0.041906 12 1 0 2.747752 -6.168715 0.487768 13 1 0 4.403097 -6.432847 -0.226072 14 6 0 2.554532 -3.455762 -0.274924 15 1 0 2.302990 -3.095612 -1.270009 16 1 0 2.964444 -2.602198 0.257929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077130 0.000000 3 C 3.333724 4.302271 0.000000 4 H 4.299230 5.308960 1.077141 0.000000 5 C 1.514969 2.187118 2.596597 3.541088 0.000000 6 H 2.134685 2.507967 2.772841 3.778005 1.086544 7 H 2.111697 2.470026 3.478939 4.302145 1.087721 8 C 1.315584 2.063938 3.434163 4.243832 2.535774 9 H 2.084632 2.391786 4.431295 5.212194 3.504275 10 H 2.097206 3.038325 2.894732 3.510285 2.823307 11 C 3.441238 4.255391 1.315560 2.063688 3.013603 12 H 2.909985 3.529938 2.097297 3.038255 2.711071 13 H 4.438029 5.224533 2.084566 2.391264 4.086907 14 C 2.595967 3.540904 1.514887 2.186434 1.539371 15 H 3.478758 4.302220 2.111567 2.471846 2.141766 16 H 2.770708 3.774160 2.134502 2.504241 2.158896 6 7 8 9 10 6 H 0.000000 7 H 1.736628 0.000000 8 C 3.229953 3.205979 0.000000 9 H 4.117753 4.081708 1.073531 0.000000 10 H 3.573106 3.572888 1.071954 1.821829 0.000000 11 C 2.833622 4.049436 3.525966 4.371219 3.169971 12 H 2.333691 3.769759 3.181480 3.929650 3.158087 13 H 3.847442 5.117552 4.369589 5.109466 3.914990 14 C 2.159735 2.141337 3.011284 4.084426 2.707906 15 H 2.544399 2.336384 4.048199 5.116115 3.768255 16 H 3.049728 2.542846 2.833258 3.845755 2.338544 11 12 13 14 15 11 C 0.000000 12 H 1.071976 0.000000 13 H 1.073603 1.821950 0.000000 14 C 2.536456 2.824739 3.504657 0.000000 15 H 3.203138 3.568131 4.078896 1.087738 0.000000 16 H 3.233583 3.580479 4.120419 1.086523 1.736540 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 1.632677 -0.050723 0.342004 2 1 0 2.438495 0.011336 1.054055 3 6 0 -1.629522 -0.050529 -0.344854 4 1 0 -2.429987 0.007869 -1.063240 5 6 0 0.574938 1.020285 0.513068 6 1 0 0.162121 0.957110 1.516148 7 1 0 1.077097 1.983424 0.455311 8 6 0 1.664041 -0.996139 -0.572308 9 1 0 2.475015 -1.698037 -0.618472 10 1 0 0.884457 -1.124395 -1.296796 11 6 0 -1.669785 -0.989465 0.575732 12 1 0 -0.898309 -1.111484 1.309944 13 1 0 -2.482130 -1.690020 0.619793 14 6 0 -0.571562 1.020423 -0.514161 15 1 0 -1.073865 1.983535 -0.456860 16 1 0 -0.157621 0.957545 -1.516772 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3000124 2.5874830 2.1640699 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.7034433002 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.687712628 A.U. after 9 cycles Convg = 0.6241D-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 -0.000096643 -0.000152530 -0.000275248 2 1 -0.000044022 0.000092939 -0.000024253 3 6 -0.000011117 0.000325807 -0.000213092 4 1 0.000039795 0.000026692 0.000032103 5 6 -0.000064874 0.000060017 0.000039043 6 1 0.000049682 0.000043103 -0.000009654 7 1 -0.000002785 -0.000051974 -0.000008612 8 6 0.000305879 -0.000141150 0.000135620 9 1 -0.000020613 0.000019396 0.000027435 10 1 -0.000023577 0.000090387 -0.000008174 11 6 -0.000112461 -0.000287749 0.000093539 12 1 0.000021620 0.000031519 0.000109908 13 1 -0.000022567 0.000023655 0.000036511 14 6 -0.000006314 -0.000018758 0.000038053 15 1 0.000003838 -0.000011459 0.000019425 16 1 -0.000015842 -0.000049896 0.000007395 ------------------------------------------------------------------- Cartesian Forces: Max 0.000325807 RMS 0.000107877 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000355348 RMS 0.000068942 Search for a local minimum. Step number 12 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 DE= -4.69D-06 DEPred=-3.96D-06 R= 1.19D+00 SS= 1.41D+00 RLast= 3.24D-02 DXNew= 4.9733D+00 9.7195D-02 Trust test= 1.19D+00 RLast= 3.24D-02 DXMaxT set to 2.96D+00 Eigenvalues --- 0.00194 0.00233 0.00767 0.01153 0.01700 Eigenvalues --- 0.01955 0.02825 0.02973 0.03047 0.03942 Eigenvalues --- 0.03995 0.05247 0.05325 0.07137 0.09877 Eigenvalues --- 0.09976 0.13593 0.14813 0.15930 0.15990 Eigenvalues --- 0.16060 0.16211 0.16606 0.17230 0.22156 Eigenvalues --- 0.22509 0.25304 0.27944 0.28696 0.33889 Eigenvalues --- 0.36568 0.37170 0.37218 0.37227 0.37235 Eigenvalues --- 0.37238 0.37264 0.37289 0.37571 0.37889 Eigenvalues --- 0.55016 0.616211000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 RFO step: Lambda=-7.69906706D-07. DIIS coeffs: 1.24854 -0.22449 -0.02405 Iteration 1 RMS(Cart)= 0.00368663 RMS(Int)= 0.00000720 Iteration 2 RMS(Cart)= 0.00000911 RMS(Int)= 0.00000142 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000142 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03548 0.00000 -0.00002 -0.00005 -0.00008 2.03540 R2 2.86288 -0.00009 0.00005 0.00012 0.00017 2.86305 R3 2.48609 0.00030 0.00011 0.00046 0.00056 2.48666 R4 5.49907 -0.00011 -0.00010 -0.01404 -0.01414 5.48493 R5 2.03550 0.00003 -0.00003 0.00001 -0.00001 2.03549 R6 2.48605 0.00036 0.00004 0.00042 0.00045 2.48650 R7 2.86272 -0.00005 -0.00001 -0.00011 -0.00012 2.86260 R8 2.05327 -0.00005 -0.00001 -0.00018 -0.00019 2.05308 R9 2.05549 -0.00003 0.00002 -0.00003 -0.00001 2.05548 R10 2.90899 -0.00008 -0.00001 0.00002 0.00001 2.90900 R11 2.02868 0.00003 -0.00001 0.00005 0.00004 2.02872 R12 2.02570 0.00000 -0.00001 -0.00002 -0.00003 2.02567 R13 2.02574 -0.00001 0.00004 0.00001 0.00005 2.02579 R14 2.02882 -0.00004 0.00000 -0.00006 -0.00007 2.02875 R15 2.05553 -0.00002 -0.00008 -0.00021 -0.00029 2.05524 R16 2.05323 -0.00004 0.00001 -0.00003 -0.00002 2.05321 A1 1.98991 -0.00004 -0.00009 -0.00012 -0.00021 1.98970 A2 2.07487 0.00004 0.00004 0.00004 0.00008 2.07495 A3 2.21825 0.00000 0.00006 0.00004 0.00011 2.21835 A4 2.07448 0.00002 0.00030 0.00052 0.00082 2.07529 A5 1.98900 0.00001 -0.00010 0.00013 0.00004 1.98904 A6 2.21949 -0.00002 -0.00021 -0.00059 -0.00080 2.21868 A7 1.90541 0.00003 -0.00006 -0.00008 -0.00015 1.90526 A8 1.87303 0.00005 -0.00014 0.00019 0.00005 1.87308 A9 2.03165 -0.00008 -0.00001 -0.00008 -0.00009 2.03156 A10 1.85033 -0.00002 0.00010 0.00019 0.00029 1.85061 A11 1.91036 0.00000 0.00019 -0.00058 -0.00039 1.90997 A12 1.88423 0.00003 -0.00006 0.00042 0.00036 1.88458 A13 2.11502 -0.00001 0.00000 -0.00001 -0.00002 2.11500 A14 2.13928 -0.00001 0.00008 0.00012 0.00020 2.13948 A15 2.02873 0.00002 -0.00008 -0.00005 -0.00014 2.02859 A16 2.13945 0.00010 -0.00015 -0.00019 -0.00034 2.13910 A17 2.11483 -0.00004 0.00003 0.00006 0.00009 2.11492 A18 2.02880 -0.00006 0.00012 0.00012 0.00024 2.02905 A19 2.03253 0.00000 -0.00022 -0.00052 -0.00075 2.03178 A20 1.87294 0.00002 0.00027 0.00030 0.00057 1.87351 A21 1.90528 -0.00002 -0.00012 -0.00005 -0.00018 1.90511 A22 1.88479 -0.00002 0.00011 0.00009 0.00020 1.88499 A23 1.90924 0.00001 -0.00001 0.00007 0.00006 1.90930 A24 1.85020 0.00001 0.00001 0.00018 0.00019 1.85039 D1 -1.01347 -0.00006 -0.00284 -0.00305 -0.00589 -1.01936 D2 0.98459 -0.00003 -0.00283 -0.00277 -0.00560 0.97898 D3 3.09685 -0.00001 -0.00303 -0.00213 -0.00516 3.09168 D4 2.14750 -0.00004 -0.00360 -0.00074 -0.00434 2.14316 D5 -2.13762 -0.00002 -0.00360 -0.00045 -0.00405 -2.14167 D6 -0.02536 0.00000 -0.00379 0.00018 -0.00361 -0.02897 D7 -0.00208 -0.00001 -0.00028 0.00045 0.00016 -0.00191 D8 3.11966 0.00009 -0.00062 0.00382 0.00320 3.12286 D9 3.11930 -0.00003 0.00051 -0.00197 -0.00146 3.11784 D10 -0.04215 0.00007 0.00017 0.00140 0.00158 -0.04057 D11 3.12483 -0.00008 0.00026 -0.00211 -0.00185 3.12298 D12 -0.00087 0.00000 0.00045 -0.00147 -0.00102 -0.00189 D13 -0.04065 -0.00003 -0.00016 0.00121 0.00105 -0.03960 D14 3.11684 0.00005 0.00002 0.00186 0.00188 3.11872 D15 3.10596 0.00001 -0.00032 -0.00427 -0.00458 3.10138 D16 0.99247 0.00001 -0.00051 -0.00428 -0.00479 0.98768 D17 -1.00533 -0.00001 -0.00060 -0.00462 -0.00522 -1.01055 D18 -0.01275 -0.00005 0.00009 -0.00746 -0.00737 -0.02012 D19 -2.12624 -0.00004 -0.00011 -0.00747 -0.00758 -2.13382 D20 2.15915 -0.00006 -0.00020 -0.00781 -0.00801 2.15115 D21 1.32171 -0.00005 0.00074 0.00077 0.00151 1.32321 D22 -2.85428 -0.00003 0.00102 0.00089 0.00191 -2.85238 D23 -0.84817 -0.00002 0.00108 0.00118 0.00227 -0.84590 D24 -0.84862 -0.00003 0.00067 0.00144 0.00211 -0.84652 D25 1.25857 -0.00001 0.00096 0.00155 0.00251 1.26108 D26 -3.01850 0.00000 0.00102 0.00185 0.00287 -3.01563 D27 -2.85517 -0.00002 0.00049 0.00129 0.00178 -2.85339 D28 -0.74798 0.00000 0.00078 0.00141 0.00218 -0.74579 D29 1.25813 0.00001 0.00084 0.00170 0.00254 1.26068 Item Value Threshold Converged? Maximum Force 0.000355 0.000450 YES RMS Force 0.000069 0.000300 YES Maximum Displacement 0.015768 0.001800 NO RMS Displacement 0.003689 0.001200 NO Predicted change in Energy=-2.124694D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.307088 -4.081831 1.913086 2 1 0 0.364113 -4.352835 2.357469 3 6 0 3.632625 -4.506375 -0.437539 4 1 0 4.510034 -4.157110 -0.955597 5 6 0 1.252432 -3.908803 0.408931 6 1 0 0.909602 -4.834741 -0.044355 7 1 0 0.485090 -3.167915 0.195875 8 6 0 2.353266 -3.915592 2.693741 9 1 0 2.279261 -4.043590 3.757065 10 1 0 3.322956 -3.662476 2.313374 11 6 0 3.586172 -5.759372 -0.038574 12 1 0 2.749762 -6.163990 0.496112 13 1 0 4.402618 -6.431798 -0.222440 14 6 0 2.554360 -3.454805 -0.275572 15 1 0 2.302782 -3.092591 -1.269729 16 1 0 2.964882 -2.602646 0.259033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077089 0.000000 3 C 3.333736 4.303349 0.000000 4 H 4.300450 5.310685 1.077133 0.000000 5 C 1.515060 2.187024 2.595944 3.540560 0.000000 6 H 2.134583 2.509692 2.770789 3.775269 1.086445 7 H 2.111808 2.468027 3.478458 4.301694 1.087713 8 C 1.315883 2.064216 3.433759 4.245898 2.536186 9 H 2.084908 2.392131 4.431756 5.215210 3.504646 10 H 2.097574 3.038633 2.894059 3.512831 2.823942 11 C 3.437636 4.254531 1.315801 2.064388 3.011845 12 H 2.902501 3.526508 2.097340 3.038681 2.708407 13 H 4.434537 5.223748 2.084804 2.392334 4.085071 14 C 2.595972 3.540698 1.514823 2.186396 1.539375 15 H 3.478551 4.301537 2.111826 2.470595 2.141808 16 H 2.769866 3.772346 2.134310 2.505829 2.158935 6 7 8 9 10 6 H 0.000000 7 H 1.736730 0.000000 8 C 3.228958 3.207559 0.000000 9 H 4.117363 4.082637 1.073553 0.000000 10 H 3.571746 3.575175 1.071936 1.821755 0.000000 11 C 2.831784 4.048126 3.519251 4.365639 3.161948 12 H 2.333494 3.767671 3.168924 3.918072 3.144609 13 H 3.844927 5.116145 4.362940 5.103787 3.907066 14 C 2.159377 2.141599 3.011575 4.084667 2.708598 15 H 2.545109 2.336167 4.048330 5.116015 3.768839 16 H 3.049339 2.544187 2.832968 3.844817 2.339182 11 12 13 14 15 11 C 0.000000 12 H 1.072001 0.000000 13 H 1.073568 1.822078 0.000000 14 C 2.536106 2.823714 3.504478 0.000000 15 H 3.205394 3.570921 4.081228 1.087584 0.000000 16 H 3.231020 3.575703 4.118411 1.086511 1.736530 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 1.632418 -0.049236 0.340592 2 1 0 2.441010 0.016086 1.049134 3 6 0 -1.630593 -0.049777 -0.342456 4 1 0 -2.434043 0.010540 -1.057331 5 6 0 0.574068 1.021098 0.512893 6 1 0 0.161449 0.956474 1.515854 7 1 0 1.075633 1.984585 0.455908 8 6 0 1.662035 -0.996632 -0.572158 9 1 0 2.474303 -1.696937 -0.620216 10 1 0 0.881193 -1.126433 -1.294989 11 6 0 -1.664997 -0.992341 0.574997 12 1 0 -0.888950 -1.116447 1.304061 13 1 0 -2.476297 -1.693940 0.620831 14 6 0 -0.572934 1.021062 -0.513781 15 1 0 -1.074682 1.984332 -0.457231 16 1 0 -0.159600 0.956699 -1.516537 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2970908 2.5921023 2.1651219 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.7350437996 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.687715074 A.U. after 9 cycles Convg = 0.4673D-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 0.000169969 0.000061498 -0.000088499 2 1 -0.000025265 -0.000030934 0.000004374 3 6 0.000004710 0.000103465 0.000036299 4 1 0.000030415 -0.000070388 -0.000023854 5 6 -0.000017025 0.000100567 0.000125745 6 1 -0.000016864 -0.000002271 -0.000053516 7 1 0.000013973 -0.000054462 0.000003608 8 6 -0.000066938 0.000037181 -0.000013997 9 1 -0.000027946 -0.000045847 0.000005562 10 1 -0.000006350 -0.000027495 -0.000054124 11 6 -0.000048378 0.000001224 -0.000044200 12 1 0.000055220 0.000013076 0.000043126 13 1 -0.000009854 0.000004413 0.000012437 14 6 -0.000026000 -0.000073041 0.000106310 15 1 -0.000007559 -0.000005436 -0.000063715 16 1 -0.000022107 -0.000011547 0.000004446 ------------------------------------------------------------------- Cartesian Forces: Max 0.000169969 RMS 0.000053541 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000134333 RMS 0.000037059 Search for a local minimum. Step number 13 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 DE= -2.45D-06 DEPred=-2.12D-06 R= 1.15D+00 SS= 1.41D+00 RLast= 2.57D-02 DXNew= 4.9733D+00 7.7079D-02 Trust test= 1.15D+00 RLast= 2.57D-02 DXMaxT set to 2.96D+00 Eigenvalues --- 0.00163 0.00239 0.00563 0.01175 0.01743 Eigenvalues --- 0.01957 0.02869 0.02998 0.03458 0.03982 Eigenvalues --- 0.04036 0.05247 0.05353 0.07205 0.09866 Eigenvalues --- 0.09969 0.13665 0.14792 0.15930 0.15994 Eigenvalues --- 0.16059 0.16329 0.16501 0.17816 0.22183 Eigenvalues --- 0.22517 0.25374 0.27954 0.28669 0.33950 Eigenvalues --- 0.36823 0.37183 0.37223 0.37233 0.37239 Eigenvalues --- 0.37261 0.37275 0.37329 0.37882 0.37932 Eigenvalues --- 0.57127 0.633061000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 RFO step: Lambda=-2.71402533D-07. DIIS coeffs: 1.10957 0.05805 -0.14681 -0.02081 Iteration 1 RMS(Cart)= 0.00385691 RMS(Int)= 0.00000883 Iteration 2 RMS(Cart)= 0.00001095 RMS(Int)= 0.00000158 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000158 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03540 0.00003 -0.00003 0.00006 0.00004 2.03544 R2 2.86305 -0.00013 0.00005 -0.00026 -0.00021 2.86284 R3 2.48666 -0.00012 0.00013 -0.00020 -0.00008 2.48658 R4 5.48493 -0.00002 -0.00166 -0.01086 -0.01252 5.47241 R5 2.03549 0.00001 -0.00002 0.00003 0.00000 2.03549 R6 2.48650 0.00000 0.00006 -0.00009 -0.00003 2.48647 R7 2.86260 0.00001 -0.00001 0.00001 0.00000 2.86260 R8 2.05308 0.00003 -0.00003 0.00003 0.00000 2.05309 R9 2.05548 -0.00005 0.00001 -0.00007 -0.00006 2.05542 R10 2.90900 -0.00005 0.00000 -0.00005 -0.00005 2.90894 R11 2.02872 0.00001 0.00000 0.00005 0.00004 2.02876 R12 2.02567 0.00001 -0.00001 0.00003 0.00002 2.02568 R13 2.02579 -0.00004 0.00003 -0.00013 -0.00010 2.02569 R14 2.02875 -0.00001 -0.00001 -0.00002 -0.00003 2.02872 R15 2.05524 0.00006 -0.00009 0.00006 -0.00003 2.05521 R16 2.05321 -0.00002 0.00001 0.00003 0.00004 2.05325 A1 1.98970 -0.00001 -0.00007 -0.00005 -0.00013 1.98958 A2 2.07495 0.00000 0.00003 -0.00005 -0.00002 2.07493 A3 2.21835 0.00001 0.00005 0.00011 0.00016 2.21851 A4 2.07529 -0.00008 0.00030 -0.00028 0.00002 2.07532 A5 1.98904 0.00007 -0.00006 0.00035 0.00029 1.98933 A6 2.21868 0.00000 -0.00023 -0.00008 -0.00032 2.21836 A7 1.90526 0.00002 -0.00007 0.00016 0.00009 1.90535 A8 1.87308 0.00003 -0.00009 0.00006 -0.00003 1.87305 A9 2.03156 -0.00004 -0.00002 0.00014 0.00012 2.03168 A10 1.85061 -0.00002 0.00010 -0.00011 -0.00001 1.85060 A11 1.90997 -0.00001 0.00011 -0.00047 -0.00036 1.90961 A12 1.88458 0.00003 -0.00002 0.00020 0.00018 1.88477 A13 2.11500 -0.00001 0.00000 -0.00003 -0.00003 2.11496 A14 2.13948 -0.00005 0.00008 -0.00014 -0.00007 2.13941 A15 2.02859 0.00006 -0.00007 0.00015 0.00008 2.02867 A16 2.13910 0.00004 -0.00015 -0.00007 -0.00022 2.13889 A17 2.11492 -0.00001 0.00003 0.00004 0.00007 2.11500 A18 2.02905 -0.00003 0.00011 0.00002 0.00013 2.02918 A19 2.03178 0.00004 -0.00023 0.00007 -0.00017 2.03161 A20 1.87351 -0.00001 0.00023 -0.00019 0.00004 1.87355 A21 1.90511 -0.00002 -0.00009 0.00020 0.00011 1.90522 A22 1.88499 -0.00003 0.00010 -0.00014 -0.00005 1.88494 A23 1.90930 -0.00001 0.00000 0.00002 0.00002 1.90932 A24 1.85039 0.00001 0.00003 0.00004 0.00006 1.85045 D1 -1.01936 0.00000 -0.00261 0.00143 -0.00117 -1.02053 D2 0.97898 0.00000 -0.00257 0.00142 -0.00115 0.97783 D3 3.09168 0.00002 -0.00268 0.00182 -0.00086 3.09083 D4 2.14316 -0.00003 -0.00292 0.00074 -0.00219 2.14098 D5 -2.14167 -0.00003 -0.00289 0.00072 -0.00217 -2.14384 D6 -0.02897 0.00000 -0.00299 0.00112 -0.00187 -0.03085 D7 -0.00191 0.00002 -0.00020 0.00045 0.00026 -0.00165 D8 3.12286 -0.00004 -0.00010 -0.00112 -0.00122 3.12164 D9 3.11784 0.00005 0.00013 0.00118 0.00132 3.11915 D10 -0.04057 -0.00001 0.00023 -0.00040 -0.00017 -0.04074 D11 3.12298 -0.00004 0.00001 0.00018 0.00019 3.12317 D12 -0.00189 0.00001 0.00017 0.00070 0.00087 -0.00102 D13 -0.03960 -0.00005 0.00009 -0.00060 -0.00051 -0.04011 D14 3.11872 0.00000 0.00024 -0.00008 0.00017 3.11889 D15 3.10138 -0.00004 -0.00080 -0.00613 -0.00694 3.09444 D16 0.98768 -0.00002 -0.00095 -0.00584 -0.00679 0.98088 D17 -1.01055 -0.00003 -0.00105 -0.00589 -0.00694 -1.01749 D18 -0.02012 -0.00003 -0.00088 -0.00538 -0.00626 -0.02637 D19 -2.13382 -0.00002 -0.00102 -0.00509 -0.00611 -2.13993 D20 2.15115 -0.00002 -0.00113 -0.00513 -0.00626 2.14488 D21 1.32321 -0.00003 0.00073 -0.00063 0.00010 1.32331 D22 -2.85238 -0.00003 0.00094 -0.00095 -0.00001 -2.85238 D23 -0.84590 -0.00003 0.00103 -0.00097 0.00005 -0.84585 D24 -0.84652 -0.00002 0.00075 -0.00056 0.00018 -0.84633 D25 1.26108 -0.00002 0.00096 -0.00088 0.00008 1.26116 D26 -3.01563 -0.00002 0.00105 -0.00091 0.00014 -3.01549 D27 -2.85339 -0.00001 0.00058 -0.00030 0.00028 -2.85311 D28 -0.74579 -0.00001 0.00080 -0.00062 0.00018 -0.74562 D29 1.26068 -0.00001 0.00088 -0.00064 0.00024 1.26092 Item Value Threshold Converged? Maximum Force 0.000134 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.017870 0.001800 NO RMS Displacement 0.003859 0.001200 NO Predicted change in Energy=-9.263942D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.306793 -4.081939 1.912125 2 1 0 0.363443 -4.352088 2.356277 3 6 0 3.631987 -4.506007 -0.438793 4 1 0 4.506913 -4.159077 -0.962591 5 6 0 1.252273 -3.907947 0.408189 6 1 0 0.909459 -4.833542 -0.045816 7 1 0 0.485003 -3.166904 0.195589 8 6 0 2.353312 -3.918504 2.692845 9 1 0 2.279272 -4.048164 3.755987 10 1 0 3.323574 -3.667455 2.312538 11 6 0 3.587095 -5.757394 -0.034679 12 1 0 2.753084 -6.159424 0.505568 13 1 0 4.402668 -6.430667 -0.219231 14 6 0 2.554280 -3.453974 -0.276115 15 1 0 2.302709 -3.091096 -1.270018 16 1 0 2.965174 -2.602288 0.259006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077108 0.000000 3 C 3.333643 4.303428 0.000000 4 H 4.302407 5.312295 1.077135 0.000000 5 C 1.514949 2.186854 2.595784 3.540450 0.000000 6 H 2.134552 2.509976 2.770175 3.773202 1.086447 7 H 2.111664 2.467390 3.478383 4.301342 1.087680 8 C 1.315841 2.064183 3.433268 4.249481 2.536149 9 H 2.084870 2.392061 4.431212 5.219163 3.504588 10 H 2.097506 3.038587 2.892769 3.516882 2.823945 11 C 3.434672 4.252469 1.315786 2.064390 3.011309 12 H 2.895877 3.521643 2.097159 3.038552 2.707594 13 H 4.432115 5.221979 2.084819 2.392400 4.084453 14 C 2.595950 3.540603 1.514824 2.186594 1.539346 15 H 3.478455 4.301264 2.111845 2.468523 2.141738 16 H 2.769909 3.772182 2.134411 2.508555 2.158942 6 7 8 9 10 6 H 0.000000 7 H 1.736699 0.000000 8 C 3.228354 3.208079 0.000000 9 H 4.116662 4.083192 1.073575 0.000000 10 H 3.570650 3.576242 1.071945 1.821826 0.000000 11 C 2.832554 4.048041 3.513279 4.359016 3.153842 12 H 2.336865 3.767686 3.156853 3.904758 3.130576 13 H 3.844917 5.115889 4.357867 5.097792 3.899954 14 C 2.159093 2.141686 3.011794 4.084916 2.708969 15 H 2.544786 2.336195 4.048635 5.116371 3.769491 16 H 3.049160 2.544418 2.833791 3.845763 2.340946 11 12 13 14 15 11 C 0.000000 12 H 1.071947 0.000000 13 H 1.073552 1.822096 0.000000 14 C 2.535891 2.823121 3.504351 0.000000 15 H 3.207001 3.573539 4.082489 1.087571 0.000000 16 H 3.229200 3.571973 4.117230 1.086534 1.736579 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 1.632273 -0.048198 0.339012 2 1 0 2.442018 0.017836 1.046200 3 6 0 -1.631476 -0.049002 -0.340043 4 1 0 -2.439425 0.015012 -1.049509 5 6 0 0.574067 1.021934 0.512465 6 1 0 0.162279 0.957136 1.515759 7 1 0 1.075513 1.985429 0.455222 8 6 0 1.660172 -0.996823 -0.572453 9 1 0 2.472068 -1.697584 -0.620649 10 1 0 0.877592 -1.128006 -1.293164 11 6 0 -1.660885 -0.995296 0.573716 12 1 0 -0.880308 -1.122818 1.297255 13 1 0 -2.472093 -1.696851 0.621429 14 6 0 -0.574125 1.021905 -0.512836 15 1 0 -1.075815 1.985151 -0.455598 16 1 0 -0.161986 0.957563 -1.516110 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2947133 2.5964095 2.1656625 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.7668416236 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.687715937 A.U. after 9 cycles Convg = 0.3236D-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 0.000084465 -0.000021720 -0.000068524 2 1 -0.000023179 0.000006205 0.000013333 3 6 -0.000040395 0.000080130 -0.000065614 4 1 0.000040296 -0.000036937 0.000028683 5 6 -0.000015300 0.000111668 0.000099005 6 1 -0.000024379 -0.000024823 -0.000031958 7 1 0.000014447 -0.000025148 -0.000011757 8 6 0.000007313 -0.000031057 0.000026211 9 1 -0.000033413 0.000005959 -0.000003886 10 1 -0.000022696 0.000024547 -0.000040201 11 6 -0.000002789 -0.000014405 -0.000016758 12 1 0.000032431 -0.000018460 0.000035373 13 1 -0.000005207 -0.000006972 -0.000008806 14 6 0.000009021 -0.000033266 0.000102429 15 1 -0.000005179 -0.000009424 -0.000058441 16 1 -0.000015436 -0.000006296 0.000000909 ------------------------------------------------------------------- Cartesian Forces: Max 0.000111668 RMS 0.000040653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000076931 RMS 0.000023336 Search for a local minimum. Step number 14 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 DE= -8.63D-07 DEPred=-9.26D-07 R= 9.31D-01 Trust test= 9.31D-01 RLast= 2.09D-02 DXMaxT set to 2.96D+00 Eigenvalues --- 0.00170 0.00226 0.00598 0.01170 0.01780 Eigenvalues --- 0.01956 0.02945 0.03006 0.03664 0.04006 Eigenvalues --- 0.04168 0.05240 0.05316 0.06967 0.09854 Eigenvalues --- 0.09965 0.13524 0.14800 0.15911 0.15990 Eigenvalues --- 0.16056 0.16102 0.16391 0.17719 0.22122 Eigenvalues --- 0.22434 0.25381 0.27896 0.28678 0.33492 Eigenvalues --- 0.36845 0.37190 0.37222 0.37232 0.37237 Eigenvalues --- 0.37264 0.37290 0.37450 0.37596 0.37892 Eigenvalues --- 0.56791 0.637001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-9.28720152D-08. DIIS coeffs: 1.19021 -0.11846 -0.31936 0.21098 0.03663 Iteration 1 RMS(Cart)= 0.00132757 RMS(Int)= 0.00000109 Iteration 2 RMS(Cart)= 0.00000166 RMS(Int)= 0.00000017 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03544 0.00002 0.00003 0.00004 0.00007 2.03551 R2 2.86284 -0.00008 -0.00008 -0.00016 -0.00024 2.86260 R3 2.48658 -0.00005 -0.00006 0.00002 -0.00003 2.48655 R4 5.47241 0.00002 -0.00318 -0.00005 -0.00323 5.46919 R5 2.03549 0.00001 0.00003 -0.00002 0.00002 2.03551 R6 2.48647 0.00003 0.00002 0.00004 0.00006 2.48654 R7 2.86260 0.00000 -0.00002 -0.00003 -0.00006 2.86255 R8 2.05309 0.00004 0.00000 0.00012 0.00012 2.05321 R9 2.05542 -0.00003 -0.00003 -0.00003 -0.00006 2.05535 R10 2.90894 -0.00002 -0.00001 -0.00004 -0.00005 2.90889 R11 2.02876 0.00000 0.00003 -0.00004 -0.00001 2.02875 R12 2.02568 0.00000 0.00001 -0.00001 0.00000 2.02568 R13 2.02569 0.00001 -0.00005 0.00004 -0.00001 2.02568 R14 2.02872 0.00000 -0.00001 0.00002 0.00001 2.02873 R15 2.05521 0.00005 0.00006 0.00008 0.00014 2.05535 R16 2.05325 -0.00001 -0.00002 -0.00001 -0.00003 2.05322 A1 1.98958 0.00000 0.00003 -0.00001 0.00001 1.98959 A2 2.07493 0.00000 -0.00003 -0.00002 -0.00005 2.07488 A3 2.21851 0.00000 -0.00001 0.00004 0.00003 2.21854 A4 2.07532 -0.00006 -0.00025 -0.00013 -0.00038 2.07494 A5 1.98933 0.00005 0.00015 0.00011 0.00026 1.98959 A6 2.21836 0.00000 0.00010 0.00002 0.00012 2.21848 A7 1.90535 0.00001 0.00010 -0.00005 0.00006 1.90541 A8 1.87305 0.00002 0.00013 0.00003 0.00016 1.87321 A9 2.03168 -0.00002 0.00003 0.00007 0.00010 2.03178 A10 1.85060 -0.00001 -0.00009 -0.00004 -0.00012 1.85048 A11 1.90961 0.00000 -0.00035 0.00016 -0.00019 1.90942 A12 1.88477 0.00001 0.00017 -0.00019 -0.00002 1.88475 A13 2.11496 -0.00001 -0.00001 -0.00005 -0.00006 2.11490 A14 2.13941 -0.00004 -0.00008 -0.00014 -0.00022 2.13920 A15 2.02867 0.00005 0.00009 0.00020 0.00029 2.02896 A16 2.13889 0.00002 0.00010 0.00011 0.00022 2.13910 A17 2.11500 -0.00001 -0.00001 -0.00008 -0.00009 2.11491 A18 2.02918 -0.00001 -0.00009 -0.00004 -0.00013 2.02905 A19 2.03161 0.00002 0.00013 -0.00003 0.00011 2.03171 A20 1.87355 -0.00002 -0.00018 -0.00010 -0.00028 1.87327 A21 1.90522 0.00000 0.00009 0.00005 0.00015 1.90537 A22 1.88494 -0.00001 -0.00010 -0.00001 -0.00011 1.88483 A23 1.90932 -0.00001 0.00002 0.00008 0.00009 1.90941 A24 1.85045 0.00001 0.00002 0.00000 0.00002 1.85047 D1 -1.02053 -0.00001 0.00231 -0.00001 0.00230 -1.01823 D2 0.97783 0.00000 0.00233 -0.00006 0.00227 0.98010 D3 3.09083 0.00001 0.00267 -0.00023 0.00244 3.09326 D4 2.14098 0.00001 0.00291 -0.00016 0.00275 2.14373 D5 -2.14384 0.00001 0.00293 -0.00021 0.00272 -2.14112 D6 -0.03085 0.00002 0.00327 -0.00039 0.00289 -0.02796 D7 -0.00165 0.00000 0.00041 -0.00050 -0.00010 -0.00175 D8 3.12164 0.00003 0.00071 -0.00008 0.00062 3.12226 D9 3.11915 -0.00002 -0.00022 -0.00034 -0.00057 3.11859 D10 -0.04074 0.00001 0.00008 0.00008 0.00015 -0.04059 D11 3.12317 -0.00005 -0.00046 -0.00044 -0.00090 3.12228 D12 -0.00102 -0.00002 -0.00030 -0.00029 -0.00059 -0.00160 D13 -0.04011 -0.00003 -0.00009 -0.00053 -0.00061 -0.04072 D14 3.11889 0.00000 0.00008 -0.00038 -0.00030 3.11858 D15 3.09444 -0.00001 -0.00110 -0.00003 -0.00112 3.09331 D16 0.98088 0.00000 -0.00091 0.00008 -0.00083 0.98005 D17 -1.01749 0.00000 -0.00089 0.00010 -0.00079 -1.01828 D18 -0.02637 -0.00002 -0.00145 0.00006 -0.00139 -0.02776 D19 -2.13993 -0.00001 -0.00126 0.00017 -0.00110 -2.14103 D20 2.14488 -0.00002 -0.00124 0.00019 -0.00105 2.14383 D21 1.32331 -0.00001 -0.00079 0.00004 -0.00075 1.32257 D22 -2.85238 -0.00002 -0.00101 -0.00011 -0.00113 -2.85351 D23 -0.84585 -0.00002 -0.00104 -0.00007 -0.00111 -0.84696 D24 -0.84633 0.00000 -0.00066 -0.00008 -0.00074 -0.84707 D25 1.26116 -0.00001 -0.00088 -0.00024 -0.00112 1.26004 D26 -3.01549 -0.00001 -0.00091 -0.00020 -0.00110 -3.01659 D27 -2.85311 0.00001 -0.00046 -0.00002 -0.00048 -2.85359 D28 -0.74562 0.00000 -0.00069 -0.00017 -0.00086 -0.74648 D29 1.26092 0.00000 -0.00071 -0.00013 -0.00085 1.26007 Item Value Threshold Converged? Maximum Force 0.000077 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.005498 0.001800 NO RMS Displacement 0.001328 0.001200 NO Predicted change in Energy=-1.577854D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.307003 -4.082907 1.911866 2 1 0 0.364011 -4.354998 2.355680 3 6 0 3.631725 -4.506340 -0.439176 4 1 0 4.506419 -4.160165 -0.963882 5 6 0 1.252338 -3.907422 0.408237 6 1 0 0.908744 -4.832351 -0.046690 7 1 0 0.485606 -3.165672 0.196335 8 6 0 2.353055 -3.918232 2.692921 9 1 0 2.278919 -4.048699 3.755951 10 1 0 3.322760 -3.664703 2.312838 11 6 0 3.587059 -5.757512 -0.034267 12 1 0 2.753922 -6.159137 0.507620 13 1 0 4.402248 -6.431044 -0.219608 14 6 0 2.554506 -3.453924 -0.276015 15 1 0 2.302961 -3.090966 -1.269977 16 1 0 2.965765 -2.602399 0.259047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077143 0.000000 3 C 3.333320 4.302567 0.000000 4 H 4.302575 5.311967 1.077146 0.000000 5 C 1.514821 2.186775 2.595822 3.540569 0.000000 6 H 2.134530 2.509179 2.770371 3.773108 1.086512 7 H 2.111648 2.468208 3.478409 4.301401 1.087646 8 C 1.315823 2.064168 3.433788 4.250613 2.536036 9 H 2.084812 2.391955 4.431547 5.220249 3.504428 10 H 2.097368 3.038509 2.894373 3.519009 2.823662 11 C 3.433713 4.250521 1.315818 2.064201 3.011572 12 H 2.894168 3.518795 2.097307 3.038495 2.708293 13 H 4.431419 5.220099 2.084802 2.392004 4.084702 14 C 2.595902 3.540624 1.514794 2.186756 1.539319 15 H 3.478505 4.301475 2.111665 2.468220 2.141684 16 H 2.770416 3.773141 2.134482 2.509145 2.158976 6 7 8 9 10 6 H 0.000000 7 H 1.736642 0.000000 8 C 3.229105 3.207281 0.000000 9 H 4.117228 4.082471 1.073568 0.000000 10 H 3.571869 3.574641 1.071946 1.821985 0.000000 11 C 2.833628 4.048434 3.513299 4.358557 3.155726 12 H 2.339295 3.768685 3.155612 3.902720 3.131228 13 H 3.845815 5.116224 4.358468 5.097956 3.902720 14 C 2.158977 2.141623 3.011768 4.084905 2.708654 15 H 2.544149 2.336328 4.048634 5.116422 3.769049 16 H 3.049180 2.544090 2.833827 3.846021 2.339657 11 12 13 14 15 11 C 0.000000 12 H 1.071942 0.000000 13 H 1.073560 1.822025 0.000000 14 C 2.535966 2.823477 3.504365 0.000000 15 H 3.207235 3.574477 4.082450 1.087646 0.000000 16 H 3.229053 3.571701 4.117174 1.086518 1.736641 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 -1.631692 -0.048642 -0.339610 2 1 0 -2.440394 0.016018 -1.048171 3 6 0 1.631685 -0.048808 0.339651 4 1 0 2.440406 0.015746 1.048202 5 6 0 -0.574094 1.021997 -0.512528 6 1 0 -0.162254 0.957967 -1.515920 7 1 0 -1.075835 1.985272 -0.454817 8 6 0 -1.660609 -0.996017 0.573098 9 1 0 -2.472334 -1.696987 0.620973 10 1 0 -0.879265 -1.125331 1.295488 11 6 0 1.660446 -0.996101 -0.573141 12 1 0 0.879010 -1.125173 -1.295469 13 1 0 2.472013 -1.697239 -0.621040 14 6 0 0.574280 1.021990 0.512529 15 1 0 1.076133 1.985208 0.454834 16 1 0 0.162426 0.958003 1.515925 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2944029 2.5965568 2.1657349 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.7679999794 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.687716164 A.U. after 14 cycles Convg = 0.8757D-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 0.000015513 -0.000012688 -0.000007562 2 1 -0.000002880 0.000003689 0.000001128 3 6 -0.000001056 -0.000002428 -0.000004855 4 1 0.000002703 -0.000004406 0.000000902 5 6 -0.000001237 0.000014414 0.000006845 6 1 -0.000001279 -0.000001929 -0.000001191 7 1 -0.000006137 0.000001736 -0.000000615 8 6 -0.000003404 0.000017714 0.000007166 9 1 -0.000005210 -0.000007134 -0.000005035 10 1 -0.000001462 -0.000004175 -0.000008188 11 6 0.000000795 0.000001840 -0.000006259 12 1 0.000001687 -0.000004481 0.000002671 13 1 0.000003023 0.000001185 0.000001722 14 6 0.000007161 -0.000003858 0.000016318 15 1 -0.000004379 -0.000002084 -0.000003410 16 1 -0.000003840 0.000002607 0.000000362 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017714 RMS 0.000006270 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000013927 RMS 0.000004228 Search for a local minimum. Step number 15 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 DE= -2.27D-07 DEPred=-1.58D-07 R= 1.44D+00 Trust test= 1.44D+00 RLast= 8.24D-03 DXMaxT set to 2.96D+00 Eigenvalues --- 0.00183 0.00210 0.00596 0.01178 0.01801 Eigenvalues --- 0.01945 0.02975 0.02994 0.03733 0.03920 Eigenvalues --- 0.04250 0.05202 0.05281 0.06554 0.09865 Eigenvalues --- 0.09979 0.13830 0.14801 0.15161 0.15977 Eigenvalues --- 0.16003 0.16060 0.16425 0.17308 0.22089 Eigenvalues --- 0.22388 0.25358 0.27885 0.28675 0.32686 Eigenvalues --- 0.36624 0.37143 0.37216 0.37232 0.37242 Eigenvalues --- 0.37259 0.37268 0.37313 0.37550 0.37941 Eigenvalues --- 0.55922 0.635731000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda= 0.00000000D+00. DIIS coeffs: 1.00479 0.02792 -0.04621 -0.00803 0.02154 Iteration 1 RMS(Cart)= 0.00013106 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03551 0.00000 0.00000 0.00000 0.00001 2.03551 R2 2.86260 -0.00001 -0.00001 -0.00003 -0.00005 2.86255 R3 2.48655 -0.00001 -0.00002 0.00001 -0.00001 2.48654 R4 5.46919 0.00001 -0.00024 0.00028 0.00004 5.46922 R5 2.03551 0.00000 0.00000 0.00000 0.00000 2.03551 R6 2.48654 0.00000 -0.00001 0.00002 0.00000 2.48654 R7 2.86255 0.00001 0.00001 0.00001 0.00002 2.86256 R8 2.05321 0.00000 0.00000 0.00001 0.00001 2.05322 R9 2.05535 0.00001 0.00000 0.00002 0.00001 2.05537 R10 2.90889 0.00000 0.00000 -0.00001 -0.00001 2.90888 R11 2.02875 0.00000 0.00000 -0.00001 -0.00001 2.02874 R12 2.02568 0.00000 0.00000 0.00000 0.00000 2.02569 R13 2.02568 0.00000 -0.00001 0.00001 0.00000 2.02568 R14 2.02873 0.00000 0.00000 0.00000 0.00001 2.02874 R15 2.05535 0.00000 0.00001 0.00001 0.00002 2.05537 R16 2.05322 0.00000 0.00000 0.00000 0.00000 2.05322 A1 1.98959 0.00000 0.00001 -0.00001 0.00000 1.98959 A2 2.07488 0.00000 -0.00001 0.00001 0.00000 2.07488 A3 2.21854 0.00000 0.00000 0.00000 0.00000 2.21854 A4 2.07494 -0.00001 -0.00004 -0.00003 -0.00006 2.07488 A5 1.98959 0.00000 0.00002 0.00000 0.00002 1.98961 A6 2.21848 0.00000 0.00002 0.00003 0.00005 2.21853 A7 1.90541 0.00000 0.00001 -0.00001 0.00000 1.90541 A8 1.87321 0.00000 0.00001 0.00001 0.00002 1.87324 A9 2.03178 -0.00001 0.00001 -0.00002 -0.00002 2.03177 A10 1.85048 0.00000 -0.00001 0.00000 -0.00001 1.85047 A11 1.90942 0.00000 -0.00001 -0.00002 -0.00003 1.90939 A12 1.88475 0.00001 0.00000 0.00004 0.00004 1.88479 A13 2.11490 0.00000 0.00000 -0.00002 -0.00003 2.11488 A14 2.13920 -0.00001 -0.00001 -0.00003 -0.00005 2.13915 A15 2.02896 0.00001 0.00001 0.00005 0.00007 2.02903 A16 2.13910 0.00000 0.00001 0.00003 0.00004 2.13914 A17 2.11491 0.00000 0.00000 -0.00003 -0.00003 2.11488 A18 2.02905 0.00000 -0.00001 -0.00001 -0.00001 2.02904 A19 2.03171 0.00000 0.00002 0.00003 0.00006 2.03177 A20 1.87327 0.00000 -0.00004 0.00000 -0.00004 1.87323 A21 1.90537 0.00000 0.00002 0.00002 0.00004 1.90542 A22 1.88483 -0.00001 -0.00001 -0.00004 -0.00005 1.88478 A23 1.90941 0.00000 0.00000 -0.00002 -0.00002 1.90940 A24 1.85047 0.00000 0.00000 0.00000 0.00000 1.85047 D1 -1.01823 0.00000 0.00028 -0.00027 0.00001 -1.01822 D2 0.98010 0.00000 0.00027 -0.00027 0.00001 0.98011 D3 3.09326 0.00000 0.00029 -0.00022 0.00007 3.09333 D4 2.14373 0.00000 0.00030 -0.00010 0.00021 2.14394 D5 -2.14112 0.00000 0.00030 -0.00010 0.00020 -2.14092 D6 -0.02796 0.00000 0.00031 -0.00005 0.00026 -0.02770 D7 -0.00175 0.00001 0.00002 0.00027 0.00029 -0.00146 D8 3.12226 0.00000 -0.00004 0.00004 0.00000 3.12225 D9 3.11859 0.00000 -0.00001 0.00010 0.00009 3.11868 D10 -0.04059 -0.00001 -0.00007 -0.00014 -0.00021 -0.04079 D11 3.12228 0.00000 0.00002 -0.00005 -0.00003 3.12224 D12 -0.00160 0.00000 -0.00001 0.00003 0.00002 -0.00158 D13 -0.04072 0.00000 0.00002 0.00002 0.00004 -0.04068 D14 3.11858 0.00000 -0.00001 0.00011 0.00010 3.11868 D15 3.09331 0.00000 -0.00018 0.00029 0.00011 3.09342 D16 0.98005 0.00000 -0.00015 0.00032 0.00017 0.98022 D17 -1.01828 0.00000 -0.00014 0.00031 0.00016 -1.01811 D18 -0.02776 0.00000 -0.00018 0.00022 0.00004 -0.02773 D19 -2.14103 0.00000 -0.00015 0.00024 0.00009 -2.14093 D20 2.14383 0.00000 -0.00014 0.00023 0.00009 2.14392 D21 1.32257 0.00000 -0.00005 -0.00016 -0.00021 1.32235 D22 -2.85351 0.00000 -0.00010 -0.00017 -0.00026 -2.85377 D23 -0.84696 -0.00001 -0.00011 -0.00020 -0.00030 -0.84726 D24 -0.84707 0.00000 -0.00006 -0.00012 -0.00017 -0.84724 D25 1.26004 0.00000 -0.00010 -0.00012 -0.00022 1.25982 D26 -3.01659 0.00000 -0.00011 -0.00015 -0.00026 -3.01685 D27 -2.85359 0.00000 -0.00003 -0.00013 -0.00016 -2.85376 D28 -0.74648 0.00000 -0.00008 -0.00014 -0.00021 -0.74669 D29 1.26007 0.00000 -0.00009 -0.00017 -0.00025 1.25982 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000387 0.001800 YES RMS Displacement 0.000131 0.001200 YES Predicted change in Energy=-6.824971D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0771 -DE/DX = 0.0 ! ! R2 R(1,5) 1.5148 -DE/DX = 0.0 ! ! R3 R(1,8) 1.3158 -DE/DX = 0.0 ! ! R4 R(1,12) 2.8942 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0771 -DE/DX = 0.0 ! ! R6 R(3,11) 1.3158 -DE/DX = 0.0 ! ! R7 R(3,14) 1.5148 -DE/DX = 0.0 ! ! R8 R(5,6) 1.0865 -DE/DX = 0.0 ! ! R9 R(5,7) 1.0876 -DE/DX = 0.0 ! ! R10 R(5,14) 1.5393 -DE/DX = 0.0 ! ! R11 R(8,9) 1.0736 -DE/DX = 0.0 ! ! R12 R(8,10) 1.0719 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0719 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0736 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0876 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0865 -DE/DX = 0.0 ! ! A1 A(2,1,5) 113.9949 -DE/DX = 0.0 ! ! A2 A(2,1,8) 118.882 -DE/DX = 0.0 ! ! A3 A(5,1,8) 127.1132 -DE/DX = 0.0 ! ! A4 A(4,3,11) 118.8853 -DE/DX = 0.0 ! ! A5 A(4,3,14) 113.9952 -DE/DX = 0.0 ! ! A6 A(11,3,14) 127.1094 -DE/DX = 0.0 ! ! A7 A(1,5,6) 109.172 -DE/DX = 0.0 ! ! A8 A(1,5,7) 107.3273 -DE/DX = 0.0 ! ! A9 A(1,5,14) 116.4127 -DE/DX = 0.0 ! ! A10 A(6,5,7) 106.0247 -DE/DX = 0.0 ! ! A11 A(6,5,14) 109.4018 -DE/DX = 0.0 ! ! A12 A(7,5,14) 107.9881 -DE/DX = 0.0 ! ! A13 A(1,8,9) 121.175 -DE/DX = 0.0 ! ! A14 A(1,8,10) 122.567 -DE/DX = 0.0 ! ! A15 A(9,8,10) 116.251 -DE/DX = 0.0 ! ! A16 A(3,11,12) 122.5616 -DE/DX = 0.0 ! ! A17 A(3,11,13) 121.1752 -DE/DX = 0.0 ! ! A18 A(12,11,13) 116.256 -DE/DX = 0.0 ! ! A19 A(3,14,5) 116.4087 -DE/DX = 0.0 ! ! A20 A(3,14,15) 107.3303 -DE/DX = 0.0 ! ! A21 A(3,14,16) 109.1697 -DE/DX = 0.0 ! ! A22 A(5,14,15) 107.9928 -DE/DX = 0.0 ! ! A23 A(5,14,16) 109.4014 -DE/DX = 0.0 ! ! A24 A(15,14,16) 106.0242 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -58.3404 -DE/DX = 0.0 ! ! D2 D(2,1,5,7) 56.1556 -DE/DX = 0.0 ! ! D3 D(2,1,5,14) 177.2309 -DE/DX = 0.0 ! ! D4 D(8,1,5,6) 122.8267 -DE/DX = 0.0 ! ! D5 D(8,1,5,7) -122.6772 -DE/DX = 0.0 ! ! D6 D(8,1,5,14) -1.6019 -DE/DX = 0.0 ! ! D7 D(2,1,8,9) -0.1004 -DE/DX = 0.0 ! ! D8 D(2,1,8,10) 178.8922 -DE/DX = 0.0 ! ! D9 D(5,1,8,9) 178.6818 -DE/DX = 0.0 ! ! D10 D(5,1,8,10) -2.3255 -DE/DX = 0.0 ! ! D11 D(4,3,11,12) 178.8932 -DE/DX = 0.0 ! ! D12 D(4,3,11,13) -0.0918 -DE/DX = 0.0 ! ! D13 D(14,3,11,12) -2.3332 -DE/DX = 0.0 ! ! D14 D(14,3,11,13) 178.6818 -DE/DX = 0.0 ! ! D15 D(4,3,14,5) 177.2339 -DE/DX = 0.0 ! ! D16 D(4,3,14,15) 56.1528 -DE/DX = 0.0 ! ! D17 D(4,3,14,16) -58.3431 -DE/DX = 0.0 ! ! D18 D(11,3,14,5) -1.5907 -DE/DX = 0.0 ! ! D19 D(11,3,14,15) -122.6718 -DE/DX = 0.0 ! ! D20 D(11,3,14,16) 122.8323 -DE/DX = 0.0 ! ! D21 D(1,5,14,3) 75.7774 -DE/DX = 0.0 ! ! D22 D(1,5,14,15) -163.4939 -DE/DX = 0.0 ! ! D23 D(1,5,14,16) -48.5271 -DE/DX = 0.0 ! ! D24 D(6,5,14,3) -48.5337 -DE/DX = 0.0 ! ! D25 D(6,5,14,15) 72.195 -DE/DX = 0.0 ! ! D26 D(6,5,14,16) -172.8381 -DE/DX = 0.0 ! ! D27 D(7,5,14,3) -163.4988 -DE/DX = 0.0 ! ! D28 D(7,5,14,15) -42.7701 -DE/DX = 0.0 ! ! D29 D(7,5,14,16) 72.1967 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.307003 -4.082907 1.911866 2 1 0 0.364011 -4.354998 2.355680 3 6 0 3.631725 -4.506340 -0.439176 4 1 0 4.506419 -4.160165 -0.963882 5 6 0 1.252338 -3.907422 0.408237 6 1 0 0.908744 -4.832351 -0.046690 7 1 0 0.485606 -3.165672 0.196335 8 6 0 2.353055 -3.918232 2.692921 9 1 0 2.278919 -4.048699 3.755951 10 1 0 3.322760 -3.664703 2.312838 11 6 0 3.587059 -5.757512 -0.034267 12 1 0 2.753922 -6.159137 0.507620 13 1 0 4.402248 -6.431044 -0.219608 14 6 0 2.554506 -3.453924 -0.276015 15 1 0 2.302961 -3.090966 -1.269977 16 1 0 2.965765 -2.602399 0.259047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077143 0.000000 3 C 3.333320 4.302567 0.000000 4 H 4.302575 5.311967 1.077146 0.000000 5 C 1.514821 2.186775 2.595822 3.540569 0.000000 6 H 2.134530 2.509179 2.770371 3.773108 1.086512 7 H 2.111648 2.468208 3.478409 4.301401 1.087646 8 C 1.315823 2.064168 3.433788 4.250613 2.536036 9 H 2.084812 2.391955 4.431547 5.220249 3.504428 10 H 2.097368 3.038509 2.894373 3.519009 2.823662 11 C 3.433713 4.250521 1.315818 2.064201 3.011572 12 H 2.894168 3.518795 2.097307 3.038495 2.708293 13 H 4.431419 5.220099 2.084802 2.392004 4.084702 14 C 2.595902 3.540624 1.514794 2.186756 1.539319 15 H 3.478505 4.301475 2.111665 2.468220 2.141684 16 H 2.770416 3.773141 2.134482 2.509145 2.158976 6 7 8 9 10 6 H 0.000000 7 H 1.736642 0.000000 8 C 3.229105 3.207281 0.000000 9 H 4.117228 4.082471 1.073568 0.000000 10 H 3.571869 3.574641 1.071946 1.821985 0.000000 11 C 2.833628 4.048434 3.513299 4.358557 3.155726 12 H 2.339295 3.768685 3.155612 3.902720 3.131228 13 H 3.845815 5.116224 4.358468 5.097956 3.902720 14 C 2.158977 2.141623 3.011768 4.084905 2.708654 15 H 2.544149 2.336328 4.048634 5.116422 3.769049 16 H 3.049180 2.544090 2.833827 3.846021 2.339657 11 12 13 14 15 11 C 0.000000 12 H 1.071942 0.000000 13 H 1.073560 1.822025 0.000000 14 C 2.535966 2.823477 3.504365 0.000000 15 H 3.207235 3.574477 4.082450 1.087646 0.000000 16 H 3.229053 3.571701 4.117174 1.086518 1.736641 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 -1.631692 -0.048642 -0.339610 2 1 0 -2.440394 0.016018 -1.048171 3 6 0 1.631685 -0.048808 0.339651 4 1 0 2.440406 0.015746 1.048202 5 6 0 -0.574094 1.021997 -0.512528 6 1 0 -0.162254 0.957967 -1.515920 7 1 0 -1.075835 1.985272 -0.454817 8 6 0 -1.660609 -0.996017 0.573098 9 1 0 -2.472334 -1.696987 0.620973 10 1 0 -0.879265 -1.125331 1.295488 11 6 0 1.660446 -0.996101 -0.573141 12 1 0 0.879010 -1.125173 -1.295469 13 1 0 2.472013 -1.697239 -0.621040 14 6 0 0.574280 1.021990 0.512529 15 1 0 1.076133 1.985208 0.454834 16 1 0 0.162426 0.958003 1.515925 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2944029 2.5965568 2.1657349 ********************************************************************** 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 -- -11.17060 -11.17048 -11.16870 -11.16845 -11.15250 Alpha occ. eigenvalues -- -11.15248 -1.09939 -1.04288 -0.97394 -0.88533 Alpha occ. eigenvalues -- -0.76331 -0.72000 -0.65808 -0.64875 -0.59782 Alpha occ. eigenvalues -- -0.58972 -0.54560 -0.53764 -0.49747 -0.47443 Alpha occ. eigenvalues -- -0.45867 -0.36994 -0.34767 Alpha virt. eigenvalues -- 0.19445 0.19972 0.26775 0.29716 0.31370 Alpha virt. eigenvalues -- 0.32282 0.34369 0.36164 0.36918 0.38836 Alpha virt. eigenvalues -- 0.39062 0.39235 0.40767 0.51504 0.52367 Alpha virt. eigenvalues -- 0.58873 0.64708 0.85309 0.90947 0.91949 Alpha virt. eigenvalues -- 0.94940 0.99228 1.03980 1.05956 1.07816 Alpha virt. eigenvalues -- 1.09171 1.09405 1.11296 1.11755 1.15049 Alpha virt. eigenvalues -- 1.19445 1.21596 1.33702 1.33741 1.36437 Alpha virt. eigenvalues -- 1.37469 1.38143 1.40894 1.42916 1.43969 Alpha virt. eigenvalues -- 1.44886 1.48462 1.51479 1.63183 1.65933 Alpha virt. eigenvalues -- 1.70902 1.78139 1.99485 2.04427 2.26753 Alpha virt. eigenvalues -- 2.65528 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.255863 0.403812 0.003950 -0.000068 0.268266 -0.048609 2 H 0.403812 0.465890 -0.000068 0.000000 -0.042423 -0.000359 3 C 0.003950 -0.000068 5.255908 0.403811 -0.072137 -0.002279 4 H -0.000068 0.000000 0.403811 0.465885 0.002273 0.000023 5 C 0.268266 -0.042423 -0.072137 0.002273 5.429630 0.382909 6 H -0.048609 -0.000359 -0.002279 0.000023 0.382909 0.509658 7 H -0.050668 -0.000823 0.003273 -0.000028 0.390266 -0.028477 8 C 0.548285 -0.044977 -0.001532 0.000024 -0.069811 0.000874 9 H -0.052357 -0.002728 0.000007 0.000000 0.002537 -0.000053 10 H -0.049620 0.002265 0.001306 0.000027 -0.002900 0.000042 11 C -0.001534 0.000024 0.548278 -0.044968 -0.003166 0.002151 12 H 0.001306 0.000027 -0.049631 0.002265 -0.001320 0.000036 13 H 0.000007 0.000000 -0.052356 -0.002727 0.000014 -0.000044 14 C -0.072122 0.002273 0.268256 -0.042424 0.257385 -0.042171 15 H 0.003272 -0.000028 -0.050667 -0.000822 -0.041957 -0.001062 16 H -0.002278 0.000023 -0.048616 -0.000360 -0.042172 0.003378 7 8 9 10 11 12 1 C -0.050668 0.548285 -0.052357 -0.049620 -0.001534 0.001306 2 H -0.000823 -0.044977 -0.002728 0.002265 0.000024 0.000027 3 C 0.003273 -0.001532 0.000007 0.001306 0.548278 -0.049631 4 H -0.000028 0.000024 0.000000 0.000027 -0.044968 0.002265 5 C 0.390266 -0.069811 0.002537 -0.002900 -0.003166 -0.001320 6 H -0.028477 0.000874 -0.000053 0.000042 0.002151 0.000036 7 H 0.506698 0.001057 -0.000058 0.000025 -0.000034 0.000093 8 C 0.001057 5.202853 0.397001 0.396636 -0.002600 0.001271 9 H -0.000058 0.397001 0.468731 -0.021472 0.000034 0.000010 10 H 0.000025 0.396636 -0.021472 0.455056 0.001271 0.000022 11 C -0.000034 -0.002600 0.000034 0.001271 5.202869 0.396644 12 H 0.000093 0.001271 0.000010 0.000022 0.396644 0.455054 13 H 0.000000 0.000034 0.000000 0.000010 0.397003 -0.021467 14 C -0.041965 -0.003162 0.000014 -0.001317 -0.069826 -0.002901 15 H -0.003293 -0.000034 0.000000 0.000093 0.001056 0.000025 16 H -0.001062 0.002151 -0.000044 0.000037 0.000875 0.000042 13 14 15 16 1 C 0.000007 -0.072122 0.003272 -0.002278 2 H 0.000000 0.002273 -0.000028 0.000023 3 C -0.052356 0.268256 -0.050667 -0.048616 4 H -0.002727 -0.042424 -0.000822 -0.000360 5 C 0.000014 0.257385 -0.041957 -0.042172 6 H -0.000044 -0.042171 -0.001062 0.003378 7 H 0.000000 -0.041965 -0.003293 -0.001062 8 C 0.000034 -0.003162 -0.000034 0.002151 9 H 0.000000 0.000014 0.000000 -0.000044 10 H 0.000010 -0.001317 0.000093 0.000037 11 C 0.397003 -0.069826 0.001056 0.000875 12 H -0.021467 -0.002901 0.000025 0.000042 13 H 0.468715 0.002538 -0.000058 -0.000053 14 C 0.002538 5.429633 0.390269 0.382908 15 H -0.000058 0.390269 0.506689 -0.028477 16 H -0.000053 0.382908 -0.028477 0.509667 Mulliken atomic charges: 1 1 C -0.207505 2 H 0.217092 3 C -0.207504 4 H 0.217090 5 C -0.457395 6 H 0.223982 7 H 0.224994 8 C -0.428069 9 H 0.208377 10 H 0.218520 11 C -0.428076 12 H 0.218525 13 H 0.208382 14 C -0.457388 15 H 0.224993 16 H 0.223982 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.009587 3 C 0.009586 5 C -0.008419 8 C -0.001172 11 C -0.001169 14 C -0.008412 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 654.9682 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.4556 Z= 0.0000 Tot= 0.4556 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.6946 YY= -38.4501 ZZ= -38.4982 XY= 0.0002 XZ= 2.1556 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1470 YY= 0.0975 ZZ= 0.0494 XY= 0.0002 XZ= 2.1556 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0014 YYY= 2.3617 ZZZ= 0.0002 XYY= 0.0011 XXY= -4.9991 XXZ= 0.0007 XZZ= 0.0000 YZZ= -0.5495 YYZ= 0.0003 XYZ= 3.3127 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -515.6704 YYYY= -243.2190 ZZZZ= -130.5612 XXXY= 0.0024 XXXZ= 19.6731 YYYX= -0.0014 YYYZ= 0.0003 ZZZX= 5.0551 ZZZY= -0.0009 XXYY= -117.4535 XXZZ= -111.0417 YYZZ= -63.4220 XXYZ= -0.0015 YYXZ= -4.3251 ZZXY= 0.0005 N-N= 2.237679999794D+02 E-N=-9.857938578541D+02 KE= 2.312701064272D+02 1|1|UNPC-CH-LAPTOP-10|FOpt|RHF|3-21G|C6H10|CSY07|12-Feb-2010|0||# opt hf/3-21g geom=connectivity||2nd opt||0,1|C,1.307003044,-4.0829070536,1 .9118657034|H,0.3640114946,-4.3549978122,2.3556804016|C,3.631724874,-4 .5063402614,-0.4391762448|H,4.5064188625,-4.160165079,-0.9638816984|C, 1.2523378584,-3.9074223663,0.4082370108|H,0.90874367,-4.832351038,-0.0 466897828|H,0.4856063599,-3.1656719415,0.1963354879|C,2.3530551654,-3. 9182321964,2.6929211839|H,2.2789192254,-4.0486991085,3.7559505036|H,3. 3227601503,-3.6647027885,2.3128381945|C,3.5870588561,-5.7575121542,-0. 0342667369|H,2.7539221681,-6.1591365222,0.5076203375|H,4.4022480956,-6 .4310439229,-0.2196082685|C,2.5545056765,-3.4539242713,-0.2760151802|H ,2.3029607812,-3.0909663256,-1.2699768895|H,2.9657648579,-2.6023986283 ,0.259047228||Version=IA32W-G09RevA.02|State=1-A|HF=-231.6877162|RMSD= 8.757e-009|RMSF=6.270e-006|Dipole=-0.0947455,0.1028093,-0.1121976|Quad rupole=1.1501714,-0.6745714,-0.4756,0.4459273,-0.5015426,-1.0607986|PG =C01 [X(C6H10)]||@ Any fool can criticize, condemn, and complain -- and most do. -- Dale Carnegie Job cpu time: 0 days 0 hours 1 minutes 58.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 12 15:53:29 2010.