Entering Link 1 = C:\G09W\l1.exe PID= 3228. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 01-Feb-2013 ****************************************** %mem=250MB %chk=\\ic.ac.uk\homes\lkb110\COMPUTATIONAL LABS (M. BEARPARK)\anti_opt2_321G.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; -------------- anti_opt2_321G -------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 2.34545 0.37245 -0.41367 C 3.55323 0.80417 -0.85122 H 2.13296 -0.67561 -0.37726 H 4.29435 0.09697 -1.16029 H 3.76572 1.85222 -0.88763 C 1.2788 1.39028 0.03115 H 1.40358 2.30044 -0.51744 H 0.30417 0.99095 -0.1574 C 1.43527 1.6729 1.53688 H 2.4099 2.07223 1.72543 H 1.31049 0.76275 2.08547 C 0.36862 2.69074 1.9817 C 0.62696 3.5387 3.00678 H -0.57647 2.72842 1.48142 H -0.11416 4.2459 3.31585 H 1.57205 3.50102 3.50707 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3552 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,6) 1.54 estimate D2E/DX2 ! ! R4 R(2,4) 1.07 estimate D2E/DX2 ! ! R5 R(2,5) 1.07 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! R8 R(6,9) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.54 estimate D2E/DX2 ! ! R12 R(12,13) 1.3552 estimate D2E/DX2 ! ! R13 R(12,14) 1.07 estimate D2E/DX2 ! ! R14 R(13,15) 1.07 estimate D2E/DX2 ! ! R15 R(13,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,6) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,6) 120.0 estimate D2E/DX2 ! ! A4 A(1,2,4) 120.0 estimate D2E/DX2 ! ! A5 A(1,2,5) 120.0 estimate D2E/DX2 ! ! A6 A(4,2,5) 120.0 estimate D2E/DX2 ! ! A7 A(1,6,7) 109.4712 estimate D2E/DX2 ! ! A8 A(1,6,8) 109.4712 estimate D2E/DX2 ! ! A9 A(1,6,9) 109.4712 estimate D2E/DX2 ! ! A10 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.4712 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.4712 estimate D2E/DX2 ! ! A15 A(6,9,12) 109.4712 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A19 A(9,12,13) 120.0 estimate D2E/DX2 ! ! A20 A(9,12,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A22 A(12,13,15) 120.0 estimate D2E/DX2 ! ! A23 A(12,13,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,13,16) 120.0 estimate D2E/DX2 ! ! D1 D(3,1,2,4) 0.0 estimate D2E/DX2 ! ! D2 D(3,1,2,5) -179.9999 estimate D2E/DX2 ! ! D3 D(6,1,2,4) -180.0 estimate D2E/DX2 ! ! D4 D(6,1,2,5) 0.0001 estimate D2E/DX2 ! ! D5 D(2,1,6,7) 30.0 estimate D2E/DX2 ! ! D6 D(2,1,6,8) 150.0 estimate D2E/DX2 ! ! D7 D(2,1,6,9) -90.0 estimate D2E/DX2 ! ! D8 D(3,1,6,7) -150.0 estimate D2E/DX2 ! ! D9 D(3,1,6,8) -30.0 estimate D2E/DX2 ! ! D10 D(3,1,6,9) 90.0 estimate D2E/DX2 ! ! D11 D(1,6,9,10) 60.0 estimate D2E/DX2 ! ! D12 D(1,6,9,11) -60.0 estimate D2E/DX2 ! ! D13 D(1,6,9,12) 180.0 estimate D2E/DX2 ! ! D14 D(7,6,9,10) -60.0 estimate D2E/DX2 ! ! D15 D(7,6,9,11) 180.0 estimate D2E/DX2 ! ! D16 D(7,6,9,12) 60.0 estimate D2E/DX2 ! ! D17 D(8,6,9,10) 180.0 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 60.0 estimate D2E/DX2 ! ! D19 D(8,6,9,12) -60.0 estimate D2E/DX2 ! ! D20 D(6,9,12,13) -150.0 estimate D2E/DX2 ! ! D21 D(6,9,12,14) 30.0 estimate D2E/DX2 ! ! D22 D(10,9,12,13) -30.0 estimate D2E/DX2 ! ! D23 D(10,9,12,14) 150.0 estimate D2E/DX2 ! ! D24 D(11,9,12,13) 90.0 estimate D2E/DX2 ! ! D25 D(11,9,12,14) -90.0 estimate D2E/DX2 ! ! D26 D(9,12,13,15) -179.9998 estimate D2E/DX2 ! ! D27 D(9,12,13,16) 0.0 estimate D2E/DX2 ! ! D28 D(14,12,13,15) 0.0002 estimate D2E/DX2 ! ! D29 D(14,12,13,16) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.345450 0.372451 -0.413671 2 6 0 3.553232 0.804167 -0.851224 3 1 0 2.132962 -0.675606 -0.377264 4 1 0 4.294349 0.096972 -1.160288 5 1 0 3.765720 1.852224 -0.887630 6 6 0 1.278795 1.390283 0.031149 7 1 0 1.403577 2.300440 -0.517435 8 1 0 0.304174 0.990955 -0.157397 9 6 0 1.435274 1.672905 1.536884 10 1 0 2.409896 2.072233 1.725430 11 1 0 1.310492 0.762748 2.085468 12 6 0 0.368619 2.690737 1.981704 13 6 0 0.626957 3.538703 3.006781 14 1 0 -0.576470 2.728419 1.481417 15 1 0 -0.114162 4.245896 3.315845 16 1 0 1.572045 3.501020 3.507069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355200 0.000000 3 H 1.070000 2.105120 0.000000 4 H 2.105120 1.070000 2.425200 0.000000 5 H 2.105120 1.070000 3.052261 1.853294 0.000000 6 C 1.540000 2.509019 2.272510 3.490808 2.691159 7 H 2.148263 2.640315 3.067328 3.691218 2.432625 8 H 2.148263 3.327561 2.483995 4.210284 3.641062 9 C 2.514809 3.308098 3.109057 4.234691 3.367700 10 H 2.732978 3.091012 3.471114 3.972429 2.952075 11 H 2.732978 3.695370 2.968226 4.458878 4.006796 12 C 3.875582 4.661157 4.473243 5.657834 4.525094 13 C 4.967682 5.561023 5.610723 6.531442 5.278492 14 H 4.204707 5.118436 4.731078 6.134166 5.023416 15 H 5.912915 6.531443 6.550558 7.528898 6.200996 16 H 5.075264 5.494800 5.731219 6.386133 5.181130 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 C 1.540000 2.148263 2.148263 0.000000 10 H 2.148263 2.468846 3.024610 1.070000 0.000000 11 H 2.148263 3.024610 2.468846 1.070000 1.747303 12 C 2.514809 2.732978 2.732978 1.540000 2.148263 13 C 3.727598 3.815302 4.075197 2.509019 2.640315 14 H 2.708485 2.845902 2.545589 2.272510 3.067328 15 H 4.569911 4.558769 4.778395 3.490808 3.691219 16 H 4.077159 4.203142 4.619116 2.691159 2.432624 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 C 3.003658 1.355200 0.000000 14 H 2.790944 1.070000 2.105120 0.000000 15 H 3.959266 2.105120 1.070000 2.425200 0.000000 16 H 3.096368 2.105120 1.070000 3.052261 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.989248 -0.333796 0.261035 2 6 0 2.664257 0.733299 -0.231143 3 1 0 2.413487 -0.917037 1.051447 4 1 0 3.621450 0.992583 0.170668 5 1 0 2.240017 1.316541 -1.021554 6 6 0 0.611606 -0.706972 -0.317274 7 1 0 0.567269 -0.419455 -1.346967 8 1 0 0.464771 -1.763681 -0.235384 9 6 0 -0.490892 0.026913 0.468545 10 1 0 -0.344057 1.083622 0.386655 11 1 0 -0.446555 -0.260604 1.498238 12 6 0 -1.868534 -0.346263 -0.109764 13 6 0 -2.890595 0.541812 -0.052490 14 1 0 -2.018758 -1.306729 -0.556797 15 1 0 -3.847789 0.282527 -0.454300 16 1 0 -2.740372 1.502278 0.394544 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5841503 1.4586865 1.3853681 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.7185233397 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.681659105 A.U. after 12 cycles Convg = 0.3926D-08 -V/T = 2.0024 ********************************************************************** 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 -- -11.17789 -11.17655 -11.16579 -11.16497 -11.16064 Alpha occ. eigenvalues -- -11.15924 -1.09406 -1.04115 -0.96926 -0.85954 Alpha occ. eigenvalues -- -0.76471 -0.75563 -0.65769 -0.63193 -0.60473 Alpha occ. eigenvalues -- -0.58288 -0.55136 -0.51977 -0.50551 -0.49357 Alpha occ. eigenvalues -- -0.45916 -0.35928 -0.34559 Alpha virt. eigenvalues -- 0.17827 0.17972 0.28140 0.29775 0.30410 Alpha virt. eigenvalues -- 0.31503 0.33110 0.35915 0.36211 0.37217 Alpha virt. eigenvalues -- 0.38956 0.39626 0.45351 0.48935 0.51672 Alpha virt. eigenvalues -- 0.56689 0.57891 0.87098 0.89806 0.95067 Alpha virt. eigenvalues -- 0.96020 0.98375 0.98723 1.01594 1.03626 Alpha virt. eigenvalues -- 1.07834 1.08450 1.09972 1.10524 1.14187 Alpha virt. eigenvalues -- 1.17997 1.19689 1.30434 1.31279 1.34790 Alpha virt. eigenvalues -- 1.36767 1.38034 1.39063 1.40392 1.43188 Alpha virt. eigenvalues -- 1.46037 1.48325 1.62296 1.65235 1.67812 Alpha virt. eigenvalues -- 1.74571 1.78946 1.99963 2.09789 2.22949 Alpha virt. eigenvalues -- 2.55004 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.291941 0.527474 0.399552 -0.050365 -0.054204 0.283508 2 C 0.527474 5.223814 -0.039437 0.394131 0.400233 -0.091023 3 H 0.399552 -0.039437 0.444393 -0.001320 0.001972 -0.030872 4 H -0.050365 0.394131 -0.001320 0.462772 -0.018842 0.002508 5 H -0.054204 0.400233 0.001972 -0.018842 0.462560 -0.001889 6 C 0.283508 -0.091023 -0.030872 0.002508 -0.001889 5.457923 7 H -0.043122 -0.000174 0.001566 0.000046 0.001504 0.392051 8 H -0.042491 0.002642 -0.001246 -0.000053 0.000056 0.387316 9 C -0.089877 -0.000113 0.001058 -0.000052 0.000276 0.232141 10 H -0.000557 0.002509 0.000080 -0.000016 0.000353 -0.043245 11 H 0.000069 0.000352 0.000381 -0.000002 0.000004 -0.047074 12 C 0.005152 -0.000016 -0.000039 0.000001 -0.000009 -0.080282 13 C -0.000083 -0.000001 0.000000 0.000000 0.000000 0.002976 14 H -0.000005 0.000000 0.000000 0.000000 0.000000 -0.002087 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000072 16 H -0.000001 0.000000 0.000000 0.000000 0.000000 0.000020 7 8 9 10 11 12 1 C -0.043122 -0.042491 -0.089877 -0.000557 0.000069 0.005152 2 C -0.000174 0.002642 -0.000113 0.002509 0.000352 -0.000016 3 H 0.001566 -0.001246 0.001058 0.000080 0.000381 -0.000039 4 H 0.000046 -0.000053 -0.000052 -0.000016 -0.000002 0.000001 5 H 0.001504 0.000056 0.000276 0.000353 0.000004 -0.000009 6 C 0.392051 0.387316 0.232141 -0.043245 -0.047074 -0.080282 7 H 0.480946 -0.022526 -0.045451 -0.001105 0.003128 0.000229 8 H -0.022526 0.502607 -0.047203 0.003102 -0.001351 -0.000935 9 C -0.045451 -0.047203 5.460598 0.389826 0.384160 0.265628 10 H -0.001105 0.003102 0.389826 0.478562 -0.021206 -0.044287 11 H 0.003128 -0.001351 0.384160 -0.021206 0.496566 -0.046733 12 C 0.000229 -0.000935 0.265628 -0.044287 -0.046733 5.296269 13 C 0.000154 0.000056 -0.083557 -0.000200 -0.001319 0.538818 14 H 0.000551 0.001786 -0.032535 0.001706 0.001131 0.397852 15 H -0.000003 0.000001 0.002622 0.000064 -0.000060 -0.051075 16 H 0.000008 0.000001 -0.001490 0.001569 0.000265 -0.054072 13 14 15 16 1 C -0.000083 -0.000005 0.000000 -0.000001 2 C -0.000001 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.002976 -0.002087 -0.000072 0.000020 7 H 0.000154 0.000551 -0.000003 0.000008 8 H 0.000056 0.001786 0.000001 0.000001 9 C -0.083557 -0.032535 0.002622 -0.001490 10 H -0.000200 0.001706 0.000064 0.001569 11 H -0.001319 0.001131 -0.000060 0.000265 12 C 0.538818 0.397852 -0.051075 -0.054072 13 C 5.214032 -0.038811 0.393769 0.400202 14 H -0.038811 0.447372 -0.001310 0.001982 15 H 0.393769 -0.001310 0.465504 -0.018981 16 H 0.400202 0.001982 -0.018981 0.462621 Mulliken atomic charges: 1 1 C -0.226991 2 C -0.420391 3 H 0.223911 4 H 0.211194 5 H 0.207986 6 C -0.461900 7 H 0.232199 8 H 0.218239 9 C -0.436031 10 H 0.232845 11 H 0.231689 12 C -0.226500 13 C -0.426037 14 H 0.222369 15 H 0.209543 16 H 0.207875 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.003080 2 C -0.001211 6 C -0.011462 9 C 0.028503 12 C -0.004132 13 C -0.008619 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 885.9534 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0666 Y= -0.2232 Z= 0.1106 Tot= 0.2578 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.5689 YY= -37.6338 ZZ= -40.0895 XY= 0.4211 XZ= 1.8324 YZ= -0.4060 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4716 YY= 1.4636 ZZ= -0.9921 XY= 0.4211 XZ= 1.8324 YZ= -0.4060 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.7258 YYY= -0.5975 ZZZ= 0.6205 XYY= -1.5215 XXY= 4.0057 XXZ= 1.3828 XZZ= 2.7330 YZZ= -0.8456 YYZ= -0.1501 XYZ= -5.6816 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -972.1105 YYYY= -134.5242 ZZZZ= -83.5425 XXXY= 11.2877 XXXZ= 38.3794 YYYX= -1.4517 YYYZ= 0.2450 ZZZX= 0.6650 ZZZY= -2.4101 XXYY= -186.1817 XXZZ= -193.0820 YYZZ= -37.0766 XXYZ= 0.2746 YYXZ= -0.9341 ZZXY= 0.5779 N-N= 2.127185233397D+02 E-N=-9.635235415181D+02 KE= 2.311249775408D+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 0.035976710 0.035545798 -0.019089649 2 6 -0.045984989 -0.024293497 0.016579577 3 1 -0.003266644 -0.002076021 0.002396866 4 1 0.005221098 0.002649458 -0.000578096 5 1 0.004294683 0.001475180 -0.002863826 6 6 0.021919237 -0.024702270 0.003846851 7 1 -0.000075604 0.007335263 -0.005370029 8 1 -0.010375752 -0.001606594 -0.002504455 9 6 -0.029343161 0.015842779 -0.009723143 10 1 0.007642208 0.001534959 0.002882685 11 1 0.000176896 -0.009625328 0.005615498 12 6 0.030867242 0.024262812 0.045640669 13 6 -0.017538340 -0.029788893 -0.042094241 14 1 -0.001905434 -0.003355962 -0.002969040 15 1 0.001694474 0.003008766 0.004698579 16 1 0.000697378 0.003793549 0.003531752 ------------------------------------------------------------------- Cartesian Forces: Max 0.045984989 RMS 0.017892634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.043168881 RMS 0.008919751 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01215 0.01215 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-1.41967370D-02 EMin= 2.36824117D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05276595 RMS(Int)= 0.00149456 Iteration 2 RMS(Cart)= 0.00205174 RMS(Int)= 0.00012063 Iteration 3 RMS(Cart)= 0.00000191 RMS(Int)= 0.00012062 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012062 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56096 -0.04317 0.00000 -0.07799 -0.07799 2.48296 R2 2.02201 0.00276 0.00000 0.00715 0.00715 2.02916 R3 2.91018 -0.01037 0.00000 -0.03463 -0.03463 2.87555 R4 2.02201 0.00203 0.00000 0.00526 0.00526 2.02726 R5 2.02201 0.00240 0.00000 0.00620 0.00620 2.02820 R6 2.02201 0.00898 0.00000 0.02324 0.02324 2.04525 R7 2.02201 0.01049 0.00000 0.02715 0.02715 2.04915 R8 2.91018 0.00767 0.00000 0.02563 0.02563 2.93580 R9 2.02201 0.00804 0.00000 0.02081 0.02081 2.04281 R10 2.02201 0.01105 0.00000 0.02858 0.02858 2.05059 R11 2.91018 -0.00840 0.00000 -0.02806 -0.02806 2.88212 R12 2.56096 -0.04289 0.00000 -0.07748 -0.07748 2.48348 R13 2.02201 0.00295 0.00000 0.00764 0.00764 2.02965 R14 2.02201 0.00217 0.00000 0.00562 0.00562 2.02763 R15 2.02201 0.00213 0.00000 0.00552 0.00552 2.02753 A1 2.09440 -0.00297 0.00000 -0.00758 -0.00777 2.08663 A2 2.09440 0.01286 0.00000 0.05491 0.05474 2.14913 A3 2.09440 -0.00989 0.00000 -0.04732 -0.04748 2.04691 A4 2.09440 0.00413 0.00000 0.02373 0.02373 2.11812 A5 2.09440 0.00263 0.00000 0.01511 0.01511 2.10950 A6 2.09440 -0.00676 0.00000 -0.03883 -0.03883 2.05556 A7 1.91063 -0.00244 0.00000 -0.00766 -0.00787 1.90276 A8 1.91063 -0.00089 0.00000 0.00288 0.00289 1.91353 A9 1.91063 0.00689 0.00000 0.03502 0.03488 1.94551 A10 1.91063 -0.00018 0.00000 -0.01912 -0.01920 1.89143 A11 1.91063 -0.00072 0.00000 0.00181 0.00168 1.91231 A12 1.91063 -0.00266 0.00000 -0.01293 -0.01310 1.89753 A13 1.91063 -0.00288 0.00000 -0.01164 -0.01176 1.89887 A14 1.91063 -0.00259 0.00000 -0.00657 -0.00693 1.90370 A15 1.91063 0.01092 0.00000 0.05339 0.05319 1.96382 A16 1.91063 0.00043 0.00000 -0.02030 -0.02054 1.89009 A17 1.91063 -0.00312 0.00000 -0.01040 -0.01046 1.90017 A18 1.91063 -0.00277 0.00000 -0.00448 -0.00480 1.90584 A19 2.09440 0.01536 0.00000 0.06559 0.06559 2.15998 A20 2.09440 -0.01145 0.00000 -0.05446 -0.05446 2.03994 A21 2.09440 -0.00391 0.00000 -0.01113 -0.01113 2.08326 A22 2.09440 0.00408 0.00000 0.02339 0.02339 2.11779 A23 2.09440 0.00276 0.00000 0.01586 0.01585 2.11025 A24 2.09440 -0.00684 0.00000 -0.03925 -0.03925 2.05515 D1 0.00000 -0.00059 0.00000 -0.00807 -0.00785 -0.00785 D2 -3.14159 -0.00061 0.00000 -0.00856 -0.00834 3.13325 D3 -3.14159 -0.00151 0.00000 -0.04306 -0.04328 3.09831 D4 0.00000 -0.00153 0.00000 -0.04355 -0.04378 -0.04377 D5 0.52360 0.00121 0.00000 -0.00486 -0.00502 0.51858 D6 2.61799 -0.00105 0.00000 -0.03120 -0.03143 2.58656 D7 -1.57080 -0.00064 0.00000 -0.02383 -0.02389 -1.59469 D8 -2.61799 0.00029 0.00000 -0.03985 -0.03970 -2.65770 D9 -0.52360 -0.00197 0.00000 -0.06619 -0.06612 -0.58971 D10 1.57080 -0.00156 0.00000 -0.05881 -0.05857 1.51222 D11 1.04720 -0.00152 0.00000 -0.01601 -0.01587 1.03133 D12 -1.04720 0.00130 0.00000 0.02001 0.02010 -1.02710 D13 3.14159 -0.00041 0.00000 -0.00318 -0.00313 3.13846 D14 -1.04720 -0.00231 0.00000 -0.02917 -0.02916 -1.07636 D15 -3.14159 0.00051 0.00000 0.00684 0.00681 -3.13479 D16 1.04720 -0.00120 0.00000 -0.01634 -0.01642 1.03078 D17 3.14159 -0.00002 0.00000 0.00105 0.00104 -3.14055 D18 1.04720 0.00280 0.00000 0.03706 0.03701 1.08420 D19 -1.04720 0.00109 0.00000 0.01388 0.01378 -1.03342 D20 -2.61799 0.00093 0.00000 0.04930 0.04938 -2.56861 D21 0.52360 0.00103 0.00000 0.05273 0.05277 0.57637 D22 -0.52360 0.00219 0.00000 0.06137 0.06137 -0.46223 D23 2.61799 0.00228 0.00000 0.06480 0.06476 2.68276 D24 1.57080 -0.00089 0.00000 0.02740 0.02737 1.59817 D25 -1.57080 -0.00080 0.00000 0.03082 0.03076 -1.54003 D26 -3.14159 0.00039 0.00000 0.01023 0.01025 -3.13134 D27 0.00000 0.00049 0.00000 0.01264 0.01267 0.01267 D28 0.00000 0.00030 0.00000 0.00680 0.00678 0.00678 D29 3.14159 0.00040 0.00000 0.00922 0.00919 -3.13240 Item Value Threshold Converged? Maximum Force 0.043169 0.000450 NO RMS Force 0.008920 0.000300 NO Maximum Displacement 0.172284 0.001800 NO RMS Displacement 0.052517 0.001200 NO Predicted change in Energy=-7.623856D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.363893 0.407200 -0.439124 2 6 0 3.547305 0.764425 -0.884470 3 1 0 2.120207 -0.635604 -0.360464 4 1 0 4.281540 0.034658 -1.165896 5 1 0 3.810346 1.800688 -0.978798 6 6 0 1.312639 1.405829 0.022503 7 1 0 1.439362 2.330229 -0.525950 8 1 0 0.322763 1.016431 -0.188122 9 6 0 1.424534 1.685543 1.546572 10 1 0 2.410653 2.074827 1.757789 11 1 0 1.303269 0.753048 2.088089 12 6 0 0.383598 2.687796 2.034460 13 6 0 0.593010 3.540627 3.012185 14 1 0 -0.569551 2.677740 1.539512 15 1 0 -0.171112 4.223323 3.330489 16 1 0 1.538455 3.577786 3.518063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.313928 0.000000 3 H 1.073784 2.066706 0.000000 4 H 2.084312 1.072782 2.401944 0.000000 5 H 2.079731 1.073279 3.028932 1.837360 0.000000 6 C 1.521674 2.495542 2.228515 3.479479 2.719753 7 H 2.135494 2.650226 3.047475 3.709063 2.471245 8 H 2.144848 3.308485 2.447391 4.194262 3.661074 9 C 2.541563 3.356274 3.083582 4.271462 3.476040 10 H 2.758549 3.160801 3.452216 4.026219 3.085969 11 H 2.762488 3.724504 2.931067 4.469295 4.097411 12 C 3.904011 4.714716 4.449322 5.698717 4.648579 13 C 4.986574 5.623084 5.581040 6.584332 5.413555 14 H 4.204217 5.146354 4.671505 6.151276 5.127826 15 H 5.932876 6.599733 6.517856 7.588708 6.347529 16 H 5.137440 5.597568 5.756220 6.482109 5.342408 6 7 8 9 10 6 C 0.000000 7 H 1.082300 0.000000 8 H 1.084365 1.756982 0.000000 9 C 1.553560 2.170527 2.161198 0.000000 10 H 2.159725 2.494815 3.044020 1.081011 0.000000 11 H 2.166301 3.056014 2.492368 1.085124 1.755703 12 C 2.560182 2.792524 2.781553 1.525154 2.135703 13 C 3.743452 3.834028 4.084919 2.506150 2.650642 14 H 2.731614 2.902176 2.557517 2.227303 3.048403 15 H 4.591575 4.587979 4.786303 3.488376 3.708764 16 H 4.121569 4.233232 4.666289 2.735020 2.473495 11 12 13 14 15 11 H 0.000000 12 C 2.142877 0.000000 13 C 3.021427 1.314199 0.000000 14 H 2.740955 1.074043 2.065160 0.000000 15 H 3.969907 2.084523 1.072974 2.398995 0.000000 16 H 3.174788 2.080109 1.072921 3.027943 1.836987 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 1.996066 -0.317200 0.234712 2 6 0 2.707760 0.695404 -0.206346 3 1 0 2.367157 -0.910560 1.049100 4 1 0 3.652142 0.948410 0.235234 5 1 0 2.360581 1.297727 -1.024027 6 6 0 0.627793 -0.678454 -0.324589 7 1 0 0.583648 -0.385407 -1.365525 8 1 0 0.481432 -1.751245 -0.265061 9 6 0 -0.512049 0.024743 0.462702 10 1 0 -0.367917 1.094452 0.403272 11 1 0 -0.456148 -0.269052 1.505800 12 6 0 -1.895134 -0.317649 -0.081297 13 6 0 -2.910843 0.516230 -0.071168 14 1 0 -2.026471 -1.302650 -0.488842 15 1 0 -3.870873 0.231071 -0.456264 16 1 0 -2.805111 1.508813 0.322226 --------------------------------------------------------------------- Rotational constants (GHZ): 12.2416311 1.4293756 1.3651041 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0360052668 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.689340160 A.U. after 11 cycles Convg = 0.8660D-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 -0.003956339 0.004038730 0.003693949 2 6 -0.000056070 -0.001271759 -0.000784374 3 1 -0.001686748 -0.001021672 0.001851131 4 1 0.001531960 0.001610039 -0.001054711 5 1 0.002913965 0.000355013 -0.001035491 6 6 0.002971276 -0.004962418 0.000397957 7 1 -0.001256884 0.001876363 0.000695327 8 1 -0.000848882 0.001061852 -0.001098865 9 6 -0.005978800 0.004366629 -0.001884806 10 1 0.002158179 -0.001828133 0.001125714 11 1 0.000555689 -0.001182937 -0.000336235 12 6 0.004375918 -0.004216050 -0.002997715 13 6 -0.000480894 0.000453046 -0.001438510 14 1 -0.001622379 -0.002278685 -0.001080398 15 1 0.001218642 0.000655360 0.001709501 16 1 0.000161367 0.002344622 0.002237525 ------------------------------------------------------------------- Cartesian Forces: Max 0.005978800 RMS 0.002306613 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005116602 RMS 0.001810479 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -7.68D-03 DEPred=-7.62D-03 R= 1.01D+00 SS= 1.41D+00 RLast= 2.72D-01 DXNew= 5.0454D-01 8.1490D-01 Trust test= 1.01D+00 RLast= 2.72D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00234 0.00237 0.00237 0.01242 0.01253 Eigenvalues --- 0.02679 0.02681 0.02681 0.02705 0.04005 Eigenvalues --- 0.04104 0.05299 0.05348 0.08994 0.09164 Eigenvalues --- 0.12650 0.12732 0.14531 0.15995 0.16000 Eigenvalues --- 0.16000 0.16000 0.16025 0.20828 0.21992 Eigenvalues --- 0.22001 0.22957 0.27720 0.28519 0.28884 Eigenvalues --- 0.36695 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37395 Eigenvalues --- 0.53922 0.62244 RFO step: Lambda=-2.34616700D-03 EMin= 2.34265147D-03 Quartic linear search produced a step of 0.06143. Iteration 1 RMS(Cart)= 0.09123455 RMS(Int)= 0.00299172 Iteration 2 RMS(Cart)= 0.00417539 RMS(Int)= 0.00003298 Iteration 3 RMS(Cart)= 0.00000574 RMS(Int)= 0.00003276 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003276 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48296 0.00512 -0.00479 0.00772 0.00293 2.48589 R2 2.02916 0.00151 0.00044 0.00441 0.00485 2.03401 R3 2.87555 -0.00411 -0.00213 -0.01584 -0.01797 2.85758 R4 2.02726 0.00023 0.00032 0.00078 0.00111 2.02837 R5 2.02820 0.00115 0.00038 0.00337 0.00375 2.03196 R6 2.04525 0.00110 0.00143 0.00370 0.00513 2.05038 R7 2.04915 0.00061 0.00167 0.00242 0.00408 2.05324 R8 2.93580 -0.00289 0.00157 -0.00987 -0.00830 2.92751 R9 2.04281 0.00153 0.00128 0.00483 0.00611 2.04892 R10 2.05059 0.00079 0.00176 0.00296 0.00471 2.05530 R11 2.88212 -0.00499 -0.00172 -0.01889 -0.02061 2.86151 R12 2.48348 0.00425 -0.00476 0.00606 0.00130 2.48478 R13 2.02965 0.00196 0.00047 0.00568 0.00615 2.03579 R14 2.02763 0.00006 0.00035 0.00031 0.00065 2.02828 R15 2.02753 0.00128 0.00034 0.00372 0.00406 2.03158 A1 2.08663 0.00035 -0.00048 0.00510 0.00458 2.09121 A2 2.14913 0.00329 0.00336 0.01692 0.02024 2.16937 A3 2.04691 -0.00363 -0.00292 -0.02150 -0.02446 2.02245 A4 2.11812 0.00130 0.00146 0.00887 0.01031 2.12843 A5 2.10950 0.00228 0.00093 0.01505 0.01596 2.12546 A6 2.05556 -0.00358 -0.00239 -0.02392 -0.02633 2.02923 A7 1.90276 0.00215 -0.00048 0.01998 0.01948 1.92225 A8 1.91353 0.00069 0.00018 0.00356 0.00372 1.91724 A9 1.94551 -0.00231 0.00214 -0.00841 -0.00626 1.93925 A10 1.89143 -0.00092 -0.00118 -0.01022 -0.01147 1.87996 A11 1.91231 -0.00031 0.00010 -0.00450 -0.00440 1.90791 A12 1.89753 0.00073 -0.00080 -0.00065 -0.00147 1.89606 A13 1.89887 0.00025 -0.00072 0.00188 0.00111 1.89998 A14 1.90370 0.00030 -0.00043 -0.00572 -0.00618 1.89752 A15 1.96382 -0.00235 0.00327 -0.00777 -0.00453 1.95928 A16 1.89009 -0.00105 -0.00126 -0.01235 -0.01367 1.87642 A17 1.90017 0.00194 -0.00064 0.02048 0.01982 1.91999 A18 1.90584 0.00094 -0.00029 0.00318 0.00284 1.90867 A19 2.15998 0.00250 0.00403 0.01332 0.01732 2.17730 A20 2.03994 -0.00309 -0.00335 -0.01903 -0.02240 2.01754 A21 2.08326 0.00060 -0.00068 0.00568 0.00497 2.08823 A22 2.11779 0.00093 0.00144 0.00652 0.00796 2.12575 A23 2.11025 0.00255 0.00097 0.01679 0.01777 2.12801 A24 2.05515 -0.00349 -0.00241 -0.02331 -0.02572 2.02942 D1 -0.00785 0.00031 -0.00048 0.00592 0.00538 -0.00246 D2 3.13325 -0.00003 -0.00051 -0.00623 -0.00680 3.12645 D3 3.09831 0.00048 -0.00266 0.02327 0.02066 3.11898 D4 -0.04377 0.00014 -0.00269 0.01111 0.00848 -0.03529 D5 0.51858 -0.00113 -0.00031 -0.14828 -0.14856 0.37001 D6 2.58656 -0.00057 -0.00193 -0.14673 -0.14861 2.43795 D7 -1.59469 -0.00069 -0.00147 -0.15060 -0.15202 -1.74671 D8 -2.65770 -0.00089 -0.00244 -0.13082 -0.13331 -2.79101 D9 -0.58971 -0.00033 -0.00406 -0.12928 -0.13336 -0.72308 D10 1.51222 -0.00045 -0.00360 -0.13314 -0.13678 1.37545 D11 1.03133 -0.00024 -0.00097 0.00942 0.00846 1.03979 D12 -1.02710 0.00071 0.00123 0.02644 0.02768 -0.99943 D13 3.13846 0.00086 -0.00019 0.03150 0.03130 -3.11342 D14 -1.07636 -0.00123 -0.00179 -0.00719 -0.00896 -1.08532 D15 -3.13479 -0.00027 0.00042 0.00983 0.01025 -3.12453 D16 1.03078 -0.00013 -0.00101 0.01489 0.01388 1.04465 D17 -3.14055 -0.00036 0.00006 0.00812 0.00819 -3.13236 D18 1.08420 0.00059 0.00227 0.02514 0.02740 1.11161 D19 -1.03342 0.00074 0.00085 0.03020 0.03102 -1.00239 D20 -2.56861 0.00049 0.00303 0.14879 0.15184 -2.41677 D21 0.57637 0.00067 0.00324 0.16181 0.16500 0.74137 D22 -0.46223 0.00061 0.00377 0.16018 0.16400 -0.29823 D23 2.68276 0.00080 0.00398 0.17321 0.17715 2.85991 D24 1.59817 0.00100 0.00168 0.15894 0.16067 1.75884 D25 -1.54003 0.00119 0.00189 0.17197 0.17383 -1.36621 D26 -3.13134 0.00035 0.00063 0.01547 0.01616 -3.11518 D27 0.01267 0.00024 0.00078 0.01139 0.01222 0.02489 D28 0.00678 0.00015 0.00042 0.00210 0.00246 0.00924 D29 -3.13240 0.00004 0.00056 -0.00199 -0.00148 -3.13388 Item Value Threshold Converged? Maximum Force 0.005117 0.000450 NO RMS Force 0.001810 0.000300 NO Maximum Displacement 0.251023 0.001800 NO RMS Displacement 0.091765 0.001200 NO Predicted change in Energy=-1.602980D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.380950 0.440040 -0.411138 2 6 0 3.547330 0.745312 -0.937300 3 1 0 2.114191 -0.592197 -0.263297 4 1 0 4.254506 -0.008396 -1.227029 5 1 0 3.840481 1.765050 -1.111634 6 6 0 1.357775 1.457442 0.041246 7 1 0 1.535101 2.408966 -0.449072 8 1 0 0.360476 1.124890 -0.233242 9 6 0 1.408574 1.655013 1.576926 10 1 0 2.399850 1.995995 1.853845 11 1 0 1.247080 0.693114 2.058153 12 6 0 0.366992 2.640710 2.063186 13 6 0 0.575535 3.560446 2.979441 14 1 0 -0.608702 2.544986 1.616618 15 1 0 -0.205255 4.220439 3.306227 16 1 0 1.536025 3.692736 3.443909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315477 0.000000 3 H 1.076350 2.072944 0.000000 4 H 2.092125 1.073367 2.418791 0.000000 5 H 2.092027 1.075265 3.042427 1.824786 0.000000 6 C 1.512166 2.501766 2.205885 3.485434 2.754557 7 H 2.143262 2.656159 3.062162 3.720756 2.483626 8 H 2.140790 3.285698 2.454548 4.175574 3.645793 9 C 2.524692 3.423911 2.989025 4.327635 3.626932 10 H 2.747999 3.266712 3.355984 4.116931 3.304969 11 H 2.728939 3.777117 2.791601 4.508786 4.233477 12 C 3.875726 4.765501 4.349358 5.740735 4.786584 13 C 4.948988 5.665457 5.488830 6.630675 5.533553 14 H 4.180983 5.199416 4.559621 6.185215 5.277016 15 H 5.899040 6.645745 6.425169 7.636945 6.474134 16 H 5.114227 5.650456 5.695463 6.550281 5.457056 6 7 8 9 10 6 C 0.000000 7 H 1.085013 0.000000 8 H 1.086526 1.753618 0.000000 9 C 1.549170 2.165437 2.157834 0.000000 10 H 2.159045 2.494346 3.045291 1.084242 0.000000 11 H 2.159714 3.051767 2.494592 1.087617 1.751605 12 C 2.543623 2.780219 2.751606 1.514246 2.142893 13 C 3.696960 3.741840 4.037265 2.508321 2.653789 14 H 2.744373 2.980179 2.525463 2.205228 3.067418 15 H 4.553825 4.518024 4.736066 3.489461 3.720771 16 H 4.075099 4.099190 4.636506 2.766620 2.480610 11 12 13 14 15 11 H 0.000000 12 C 2.137221 0.000000 13 C 3.085666 1.314887 0.000000 14 H 2.658630 1.077295 2.071439 0.000000 15 H 4.013601 2.090015 1.073319 2.413439 0.000000 16 H 3.316857 2.092795 1.075068 3.042396 1.824686 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 1.965642 -0.318431 0.213569 2 6 0 2.762527 0.657538 -0.164501 3 1 0 2.262772 -0.971659 1.015777 4 1 0 3.711605 0.830499 0.306086 5 1 0 2.503515 1.319912 -0.970956 6 6 0 0.607480 -0.592576 -0.392141 7 1 0 0.542357 -0.148116 -1.379799 8 1 0 0.461632 -1.663713 -0.501378 9 6 0 -0.525775 -0.027082 0.499978 10 1 0 -0.389025 1.043486 0.603726 11 1 0 -0.440978 -0.465449 1.491722 12 6 0 -1.900189 -0.321653 -0.063185 13 6 0 -2.900919 0.531053 -0.082129 14 1 0 -2.039261 -1.315302 -0.455468 15 1 0 -3.864393 0.263717 -0.472339 16 1 0 -2.800826 1.533533 0.293086 --------------------------------------------------------------------- Rotational constants (GHZ): 12.5736411 1.4172054 1.3646394 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.1136098456 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.691186203 A.U. after 11 cycles Convg = 0.5735D-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 -0.001916268 0.000528813 -0.000277531 2 6 0.000533067 0.000291919 -0.001510925 3 1 0.000536458 -0.000060838 0.001188892 4 1 0.000070772 -0.000050325 0.000274602 5 1 -0.000011074 -0.000268188 0.000292105 6 6 0.000383936 0.000597852 -0.000940700 7 1 0.000151003 -0.000393962 0.000791753 8 1 0.000483521 0.000178818 -0.000698028 9 6 -0.000046409 0.001242792 0.000987801 10 1 -0.000411786 -0.000678576 0.000551235 11 1 -0.000359418 0.000100113 -0.000382866 12 6 0.000333998 -0.002881647 -0.001265554 13 6 0.000701553 0.001858138 0.000451678 14 1 -0.000193941 -0.000586568 0.000827177 15 1 0.000042360 0.000284284 -0.000205671 16 1 -0.000297772 -0.000162627 -0.000083968 ------------------------------------------------------------------- Cartesian Forces: Max 0.002881647 RMS 0.000800976 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001568497 RMS 0.000469211 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -1.85D-03 DEPred=-1.60D-03 R= 1.15D+00 SS= 1.41D+00 RLast= 5.45D-01 DXNew= 8.4853D-01 1.6358D+00 Trust test= 1.15D+00 RLast= 5.45D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00140 0.00237 0.00238 0.01262 0.01316 Eigenvalues --- 0.02681 0.02682 0.02697 0.02753 0.04005 Eigenvalues --- 0.04106 0.05354 0.05409 0.08989 0.09229 Eigenvalues --- 0.12557 0.12704 0.15887 0.15998 0.15999 Eigenvalues --- 0.16000 0.16004 0.16246 0.20825 0.21995 Eigenvalues --- 0.22032 0.22894 0.27301 0.28530 0.29535 Eigenvalues --- 0.37116 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37331 0.37563 Eigenvalues --- 0.53971 0.61528 RFO step: Lambda=-1.22186523D-03 EMin= 1.39883459D-03 Quartic linear search produced a step of 0.77854. Iteration 1 RMS(Cart)= 0.11164441 RMS(Int)= 0.02917003 Iteration 2 RMS(Cart)= 0.04356222 RMS(Int)= 0.00087282 Iteration 3 RMS(Cart)= 0.00124367 RMS(Int)= 0.00004408 Iteration 4 RMS(Cart)= 0.00000069 RMS(Int)= 0.00004407 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48589 0.00090 0.00228 -0.00055 0.00173 2.48762 R2 2.03401 0.00009 0.00378 -0.00146 0.00231 2.03632 R3 2.85758 -0.00082 -0.01399 0.00221 -0.01178 2.84580 R4 2.02837 0.00001 0.00086 -0.00030 0.00056 2.02893 R5 2.03196 -0.00030 0.00292 -0.00265 0.00027 2.03223 R6 2.05038 -0.00068 0.00399 -0.00434 -0.00035 2.05003 R7 2.05324 -0.00032 0.00318 -0.00236 0.00082 2.05406 R8 2.92751 0.00076 -0.00646 0.00811 0.00165 2.92916 R9 2.04892 -0.00045 0.00475 -0.00386 0.00089 2.04981 R10 2.05530 -0.00020 0.00367 -0.00210 0.00157 2.05687 R11 2.86151 -0.00146 -0.01605 0.00003 -0.01602 2.84549 R12 2.48478 0.00157 0.00101 0.00204 0.00305 2.48782 R13 2.03579 -0.00012 0.00478 -0.00282 0.00196 2.03775 R14 2.02828 0.00008 0.00051 0.00020 0.00071 2.02899 R15 2.03158 -0.00032 0.00316 -0.00286 0.00029 2.03188 A1 2.09121 -0.00023 0.00356 -0.00398 -0.00057 2.09063 A2 2.16937 0.00043 0.01576 -0.00427 0.01133 2.18070 A3 2.02245 -0.00020 -0.01905 0.00755 -0.01165 2.01080 A4 2.12843 -0.00008 0.00802 -0.00441 0.00354 2.13197 A5 2.12546 0.00001 0.01242 -0.00618 0.00617 2.13163 A6 2.02923 0.00007 -0.02050 0.01089 -0.00968 2.01955 A7 1.92225 0.00020 0.01517 -0.00518 0.00999 1.93224 A8 1.91724 -0.00037 0.00289 -0.00770 -0.00481 1.91243 A9 1.93925 0.00001 -0.00487 0.00348 -0.00139 1.93786 A10 1.87996 -0.00002 -0.00893 0.00430 -0.00467 1.87528 A11 1.90791 -0.00013 -0.00343 0.00191 -0.00152 1.90638 A12 1.89606 0.00030 -0.00115 0.00336 0.00221 1.89827 A13 1.89998 0.00015 0.00086 0.00094 0.00177 1.90175 A14 1.89752 0.00043 -0.00481 0.00585 0.00101 1.89854 A15 1.95928 -0.00072 -0.00353 -0.00193 -0.00547 1.95381 A16 1.87642 -0.00020 -0.01065 0.00402 -0.00666 1.86976 A17 1.91999 0.00039 0.01543 -0.00444 0.01098 1.93098 A18 1.90867 -0.00002 0.00221 -0.00403 -0.00184 1.90683 A19 2.17730 0.00013 0.01348 -0.00467 0.00871 2.18601 A20 2.01754 0.00001 -0.01744 0.00851 -0.00904 2.00849 A21 2.08823 -0.00014 0.00387 -0.00334 0.00042 2.08865 A22 2.12575 0.00007 0.00620 -0.00212 0.00406 2.12981 A23 2.12801 -0.00009 0.01383 -0.00794 0.00588 2.13389 A24 2.02942 0.00002 -0.02003 0.01008 -0.00996 2.01946 D1 -0.00246 -0.00008 0.00419 0.00241 0.00660 0.00413 D2 3.12645 0.00038 -0.00529 0.03299 0.02768 -3.12905 D3 3.11898 -0.00040 0.01609 -0.04119 -0.02510 3.09388 D4 -0.03529 0.00006 0.00660 -0.01062 -0.00401 -0.03930 D5 0.37001 -0.00034 -0.11566 -0.08765 -0.20331 0.16670 D6 2.43795 -0.00047 -0.11570 -0.09025 -0.20594 2.23201 D7 -1.74671 -0.00033 -0.11836 -0.08887 -0.20723 -1.95394 D8 -2.79101 -0.00065 -0.10379 -0.12981 -0.23361 -3.02462 D9 -0.72308 -0.00078 -0.10383 -0.13242 -0.23624 -0.95932 D10 1.37545 -0.00064 -0.10649 -0.13104 -0.23753 1.13792 D11 1.03979 0.00018 0.00659 0.01478 0.02137 1.06116 D12 -0.99943 0.00010 0.02155 0.00623 0.02777 -0.97166 D13 -3.11342 0.00030 0.02437 0.00854 0.03289 -3.08053 D14 -1.08532 0.00001 -0.00698 0.01772 0.01077 -1.07455 D15 -3.12453 -0.00007 0.00798 0.00917 0.01716 -3.10737 D16 1.04465 0.00013 0.01080 0.01148 0.02229 1.06694 D17 -3.13236 -0.00007 0.00638 0.00959 0.01597 -3.11639 D18 1.11161 -0.00015 0.02133 0.00104 0.02237 1.13397 D19 -1.00239 0.00005 0.02415 0.00335 0.02749 -0.97490 D20 -2.41677 0.00086 0.11822 0.18388 0.30209 -2.11468 D21 0.74137 0.00061 0.12846 0.14866 0.27711 1.01848 D22 -0.29823 0.00084 0.12768 0.18065 0.30834 0.01011 D23 2.85991 0.00058 0.13792 0.14544 0.28336 -3.13991 D24 1.75884 0.00081 0.12509 0.18051 0.30561 2.06444 D25 -1.36621 0.00055 0.13533 0.14530 0.28063 -1.08558 D26 -3.11518 -0.00043 0.01258 -0.03870 -0.02611 -3.14130 D27 0.02489 -0.00024 0.00952 -0.02643 -0.01691 0.00798 D28 0.00924 -0.00016 0.00191 -0.00206 -0.00015 0.00909 D29 -3.13388 0.00003 -0.00115 0.01021 0.00905 -3.12483 Item Value Threshold Converged? Maximum Force 0.001568 0.000450 NO RMS Force 0.000469 0.000300 NO Maximum Displacement 0.382080 0.001800 NO RMS Displacement 0.145090 0.001200 NO Predicted change in Energy=-1.482928D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.402030 0.486983 -0.390832 2 6 0 3.536078 0.744330 -1.007753 3 1 0 2.143596 -0.530620 -0.148218 4 1 0 4.223597 -0.031670 -1.286857 5 1 0 3.836742 1.746142 -1.257708 6 6 0 1.421129 1.527777 0.080783 7 1 0 1.688363 2.507540 -0.300661 8 1 0 0.429458 1.290777 -0.295923 9 6 0 1.366991 1.580093 1.628996 10 1 0 2.349352 1.841591 2.007396 11 1 0 1.132735 0.585949 2.005191 12 6 0 0.331151 2.554824 2.123235 13 6 0 0.572040 3.591938 2.897533 14 1 0 -0.675657 2.360046 1.789766 15 1 0 -0.208275 4.255135 3.220171 16 1 0 1.561579 3.833710 3.241721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316391 0.000000 3 H 1.077574 2.074441 0.000000 4 H 2.095225 1.073665 2.423191 0.000000 5 H 2.096510 1.075409 3.046532 1.819649 0.000000 6 C 1.505934 2.504338 2.193490 3.486566 2.770275 7 H 2.144785 2.650084 3.075857 3.721234 2.472084 8 H 2.132166 3.233635 2.505508 4.138394 3.569589 9 C 2.519107 3.515094 2.866481 4.388642 3.802671 10 H 2.754857 3.421028 3.211915 4.227767 3.589199 11 H 2.713269 3.857328 2.627877 4.557682 4.393656 12 C 3.858114 4.832446 4.238446 5.785311 4.936994 13 C 4.878827 5.669714 5.361144 6.631254 5.597434 14 H 4.211357 5.308047 4.478830 6.260081 5.479573 15 H 5.835410 6.649908 6.307202 7.637506 6.535182 16 H 5.010228 5.612571 5.556780 6.521926 5.457029 6 7 8 9 10 6 C 0.000000 7 H 1.084827 0.000000 8 H 1.086962 1.750821 0.000000 9 C 1.550043 2.164951 2.160552 0.000000 10 H 2.161462 2.491490 3.048716 1.084713 0.000000 11 H 2.161842 3.052571 2.507291 1.088449 1.748371 12 C 2.532684 2.778405 2.731264 1.505768 2.143655 13 C 3.593855 3.556760 3.938760 2.507718 2.648564 14 H 2.830160 3.159150 2.591277 2.192392 3.076823 15 H 4.466453 4.364353 4.642956 3.488431 3.719875 16 H 3.915174 3.784609 4.501459 2.778045 2.472384 11 12 13 14 15 11 H 0.000000 12 C 2.129070 0.000000 13 C 3.185376 1.316499 0.000000 14 H 2.542462 1.078333 2.073995 0.000000 15 H 4.091138 2.094113 1.073694 2.419890 0.000000 16 H 3.501552 2.097741 1.075224 3.047144 1.819463 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 1.933975 -0.342009 0.124923 2 6 0 2.816781 0.619740 -0.044125 3 1 0 2.148587 -1.152722 0.801570 4 1 0 3.759023 0.627383 0.470540 5 1 0 2.637144 1.452117 -0.700922 6 6 0 0.572753 -0.386128 -0.517702 7 1 0 0.477440 0.391407 -1.268171 8 1 0 0.437432 -1.341114 -1.018878 9 6 0 -0.547473 -0.214918 0.539849 10 1 0 -0.430567 0.748526 1.024319 11 1 0 -0.424143 -0.976768 1.307374 12 6 0 -1.919301 -0.340197 -0.068205 13 6 0 -2.852833 0.587471 -0.034729 14 1 0 -2.113636 -1.275225 -0.568964 15 1 0 -3.816033 0.442597 -0.486476 16 1 0 -2.698656 1.540043 0.439551 --------------------------------------------------------------------- Rotational constants (GHZ): 12.6266523 1.4145446 1.3726440 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.2679448066 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.692404599 A.U. after 13 cycles Convg = 0.4537D-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 0.002510288 -0.000863739 0.001313369 2 6 0.001037403 0.000551969 -0.000321441 3 1 0.000265165 0.000113997 -0.000850044 4 1 -0.001074765 -0.000687894 -0.000283529 5 1 -0.001129281 -0.000072750 0.000466138 6 6 -0.002124997 0.001782625 -0.001684359 7 1 0.000554838 -0.000813168 0.000434811 8 1 -0.000179587 0.000045696 0.000111406 9 6 0.002604703 -0.001776682 0.001865428 10 1 -0.000764610 0.000625696 -0.000112809 11 1 -0.000268665 0.000405617 -0.000829622 12 6 -0.001895041 0.001213563 -0.000033602 13 6 0.000645669 0.001250473 -0.000396309 14 1 0.000377772 0.000229561 0.001114912 15 1 -0.000526797 -0.000528261 -0.000596504 16 1 -0.000032095 -0.001476704 -0.000197848 ------------------------------------------------------------------- Cartesian Forces: Max 0.002604703 RMS 0.001051918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001608677 RMS 0.000638384 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 3 4 DE= -1.22D-03 DEPred=-1.48D-03 R= 8.22D-01 SS= 1.41D+00 RLast= 9.04D-01 DXNew= 1.4270D+00 2.7130D+00 Trust test= 8.22D-01 RLast= 9.04D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00173 0.00237 0.00241 0.01270 0.01457 Eigenvalues --- 0.02682 0.02689 0.02700 0.02879 0.04025 Eigenvalues --- 0.04139 0.05367 0.05434 0.08976 0.09207 Eigenvalues --- 0.12603 0.12732 0.15963 0.15996 0.16000 Eigenvalues --- 0.16003 0.16008 0.16555 0.20966 0.21986 Eigenvalues --- 0.22082 0.22864 0.27595 0.28527 0.29521 Eigenvalues --- 0.37112 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37246 0.37289 0.37515 Eigenvalues --- 0.53985 0.62019 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-7.98491374D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.10396 -0.10396 Iteration 1 RMS(Cart)= 0.06085761 RMS(Int)= 0.00133817 Iteration 2 RMS(Cart)= 0.00199245 RMS(Int)= 0.00012038 Iteration 3 RMS(Cart)= 0.00000135 RMS(Int)= 0.00012037 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012037 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48762 -0.00098 0.00018 -0.00166 -0.00148 2.48613 R2 2.03632 -0.00036 0.00024 -0.00082 -0.00058 2.03574 R3 2.84580 0.00161 -0.00122 0.00523 0.00400 2.84981 R4 2.02893 -0.00012 0.00006 -0.00030 -0.00024 2.02870 R5 2.03223 -0.00049 0.00003 -0.00129 -0.00126 2.03097 R6 2.05003 -0.00075 -0.00004 -0.00203 -0.00206 2.04796 R7 2.05406 0.00012 0.00009 0.00050 0.00059 2.05465 R8 2.92916 0.00081 0.00017 0.00271 0.00288 2.93204 R9 2.04981 -0.00058 0.00009 -0.00145 -0.00136 2.04845 R10 2.05687 -0.00060 0.00016 -0.00158 -0.00142 2.05546 R11 2.84549 0.00139 -0.00167 0.00419 0.00253 2.84802 R12 2.48782 -0.00128 0.00032 -0.00233 -0.00201 2.48581 R13 2.03775 -0.00074 0.00020 -0.00188 -0.00168 2.03608 R14 2.02899 -0.00012 0.00007 -0.00033 -0.00026 2.02873 R15 2.03188 -0.00042 0.00003 -0.00107 -0.00104 2.03084 A1 2.09063 -0.00031 -0.00006 -0.00124 -0.00185 2.08878 A2 2.18070 -0.00049 0.00118 -0.00078 -0.00015 2.18055 A3 2.01080 0.00084 -0.00121 0.00476 0.00300 2.01380 A4 2.13197 -0.00063 0.00037 -0.00370 -0.00346 2.12851 A5 2.13163 -0.00082 0.00064 -0.00471 -0.00420 2.12743 A6 2.01955 0.00145 -0.00101 0.00863 0.00749 2.02705 A7 1.93224 -0.00059 0.00104 -0.00657 -0.00554 1.92670 A8 1.91243 0.00010 -0.00050 0.00446 0.00395 1.91638 A9 1.93786 0.00066 -0.00014 0.00236 0.00220 1.94006 A10 1.87528 0.00031 -0.00049 0.00288 0.00241 1.87769 A11 1.90638 -0.00019 -0.00016 -0.00375 -0.00391 1.90247 A12 1.89827 -0.00029 0.00023 0.00074 0.00096 1.89923 A13 1.90175 0.00037 0.00018 0.00045 0.00061 1.90236 A14 1.89854 -0.00011 0.00011 -0.00083 -0.00072 1.89782 A15 1.95381 -0.00075 -0.00057 -0.00608 -0.00666 1.94715 A16 1.86976 0.00029 -0.00069 0.00736 0.00667 1.87643 A17 1.93098 -0.00024 0.00114 -0.00467 -0.00354 1.92744 A18 1.90683 0.00050 -0.00019 0.00441 0.00422 1.91105 A19 2.18601 -0.00126 0.00091 -0.00541 -0.00451 2.18149 A20 2.00849 0.00127 -0.00094 0.00635 0.00540 2.01390 A21 2.08865 -0.00001 0.00004 -0.00093 -0.00090 2.08776 A22 2.12981 -0.00042 0.00042 -0.00245 -0.00208 2.12773 A23 2.13389 -0.00106 0.00061 -0.00632 -0.00576 2.12813 A24 2.01946 0.00149 -0.00104 0.00889 0.00780 2.02726 D1 0.00413 0.00029 0.00069 -0.00517 -0.00444 -0.00030 D2 -3.12905 -0.00049 0.00288 -0.03785 -0.03492 3.11922 D3 3.09388 0.00109 -0.00261 0.06215 0.05949 -3.12982 D4 -0.03930 0.00030 -0.00042 0.02947 0.02900 -0.01030 D5 0.16670 -0.00053 -0.02114 -0.07407 -0.09523 0.07147 D6 2.23201 -0.00045 -0.02141 -0.07175 -0.09320 2.13881 D7 -1.95394 -0.00033 -0.02154 -0.06643 -0.08800 -2.04194 D8 -3.02462 0.00021 -0.02429 -0.00964 -0.03389 -3.05851 D9 -0.95932 0.00029 -0.02456 -0.00732 -0.03185 -0.99117 D10 1.13792 0.00040 -0.02469 -0.00200 -0.02666 1.11126 D11 1.06116 0.00009 0.00222 0.00274 0.00497 1.06613 D12 -0.97166 -0.00040 0.00289 -0.00582 -0.00293 -0.97458 D13 -3.08053 -0.00046 0.00342 -0.00691 -0.00349 -3.08402 D14 -1.07455 0.00053 0.00112 0.01199 0.01311 -1.06144 D15 -3.10737 0.00005 0.00178 0.00343 0.00522 -3.10215 D16 1.06694 -0.00002 0.00232 0.00234 0.00465 1.07159 D17 -3.11639 0.00043 0.00166 0.01022 0.01188 -3.10452 D18 1.13397 -0.00006 0.00233 0.00165 0.00398 1.13795 D19 -0.97490 -0.00012 0.00286 0.00056 0.00342 -0.97148 D20 -2.11468 0.00016 0.03141 0.09337 0.12476 -1.98992 D21 1.01848 0.00017 0.02881 0.09527 0.12407 1.14255 D22 0.01011 -0.00006 0.03206 0.08644 0.11851 0.12862 D23 -3.13991 -0.00005 0.02946 0.08834 0.11781 -3.02210 D24 2.06444 0.00045 0.03177 0.09536 0.12713 2.19157 D25 -1.08558 0.00046 0.02918 0.09726 0.12644 -0.95914 D26 -3.14130 -0.00009 -0.00271 -0.00233 -0.00504 3.13685 D27 0.00798 -0.00058 -0.00176 -0.02269 -0.02446 -0.01648 D28 0.00909 -0.00010 -0.00002 -0.00434 -0.00435 0.00474 D29 -3.12483 -0.00059 0.00094 -0.02471 -0.02376 3.13460 Item Value Threshold Converged? Maximum Force 0.001609 0.000450 NO RMS Force 0.000638 0.000300 NO Maximum Displacement 0.184159 0.001800 NO RMS Displacement 0.060915 0.001200 NO Predicted change in Energy=-2.310672D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.426827 0.499638 -0.367716 2 6 0 3.537815 0.753762 -1.024940 3 1 0 2.159035 -0.520209 -0.147022 4 1 0 4.195495 -0.028717 -1.353075 5 1 0 3.829126 1.755914 -1.281655 6 6 0 1.448863 1.542908 0.111241 7 1 0 1.752706 2.527596 -0.224245 8 1 0 0.464353 1.343437 -0.304828 9 6 0 1.346688 1.545859 1.659437 10 1 0 2.318933 1.781664 2.076782 11 1 0 1.080789 0.545613 1.993949 12 6 0 0.313203 2.529741 2.144467 13 6 0 0.572580 3.611761 2.846121 14 1 0 -0.704140 2.303457 1.871152 15 1 0 -0.203661 4.282302 3.162902 16 1 0 1.572299 3.869821 3.144268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315606 0.000000 3 H 1.077268 2.072384 0.000000 4 H 2.092434 1.073540 2.417291 0.000000 5 H 2.092835 1.074743 3.042586 1.823249 0.000000 6 C 1.508053 2.505470 2.197156 3.486862 2.766077 7 H 2.141876 2.640874 3.075740 3.711631 2.454613 8 H 2.137114 3.211301 2.523891 4.111332 3.527893 9 C 2.524010 3.554482 2.862139 4.435112 3.854432 10 H 2.762390 3.487540 3.204604 4.308466 3.682450 11 H 2.718712 3.897948 2.623423 4.608017 4.443846 12 C 3.860023 4.857712 4.237948 5.818135 4.969792 13 C 4.842756 5.652070 5.343119 6.634142 5.575643 14 H 4.250793 5.364987 4.499321 6.311980 5.548918 15 H 5.804590 6.632289 6.293015 7.637506 6.511535 16 H 4.941901 5.563755 5.518080 6.504294 5.399135 6 7 8 9 10 6 C 0.000000 7 H 1.083735 0.000000 8 H 1.087273 1.751736 0.000000 9 C 1.551567 2.162618 2.162828 0.000000 10 H 2.162724 2.484301 3.050176 1.083993 0.000000 11 H 2.162098 3.049609 2.510157 1.087700 1.751480 12 C 2.529342 2.771817 2.725657 1.507106 2.141764 13 C 3.539435 3.463418 3.884004 2.505078 2.644029 14 H 2.882906 3.236822 2.649887 2.196514 3.074658 15 H 4.421284 4.287089 4.594379 3.485987 3.714341 16 H 3.824790 3.630564 4.416608 2.767024 2.461177 11 12 13 14 15 11 H 0.000000 12 C 2.132746 0.000000 13 C 3.222691 1.315433 0.000000 14 H 2.508199 1.077447 2.071772 0.000000 15 H 4.120570 2.091848 1.073557 2.415558 0.000000 16 H 3.551785 2.093022 1.074674 3.042449 1.823327 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 1.924270 -0.343387 0.087275 2 6 0 2.830555 0.607538 0.015115 3 1 0 2.145989 -1.252083 0.621707 4 1 0 3.795215 0.509185 0.475817 5 1 0 2.654807 1.519591 -0.525575 6 6 0 0.556571 -0.282685 -0.545131 7 1 0 0.450226 0.624397 -1.128546 8 1 0 0.425273 -1.124757 -1.220289 9 6 0 -0.560367 -0.325130 0.530977 10 1 0 -0.454690 0.534126 1.183321 11 1 0 -0.425587 -1.216563 1.139477 12 6 0 -1.931479 -0.345572 -0.094325 13 6 0 -2.821500 0.617662 0.007686 14 1 0 -2.164418 -1.227268 -0.668122 15 1 0 -3.784261 0.552872 -0.462865 16 1 0 -2.630855 1.509951 0.575488 --------------------------------------------------------------------- Rotational constants (GHZ): 12.5202695 1.4192851 1.3757240 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.3088630943 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.692532101 A.U. after 13 cycles Convg = 0.2240D-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 -0.001912856 -0.001009205 -0.002443482 2 6 0.000358113 0.000389577 -0.001343067 3 1 0.000650943 0.000108306 0.000792869 4 1 0.000135923 -0.000099687 0.000828445 5 1 0.000066243 0.000084503 0.000685957 6 6 0.000405979 0.000759383 0.000897575 7 1 0.000118046 -0.000066296 0.000013911 8 1 0.000426941 -0.000455626 -0.000003528 9 6 0.000728041 -0.000716374 0.000755508 10 1 -0.000195127 0.000275831 -0.000178691 11 1 0.000061441 0.000450163 -0.000230634 12 6 -0.001496093 -0.000608843 0.000060522 13 6 0.000364923 0.000696726 0.001170897 14 1 0.000203127 0.000354133 -0.000229648 15 1 -0.000049169 0.000000238 -0.000462138 16 1 0.000133525 -0.000162831 -0.000314496 ------------------------------------------------------------------- Cartesian Forces: Max 0.002443482 RMS 0.000709299 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001292037 RMS 0.000396075 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 DE= -1.28D-04 DEPred=-2.31D-04 R= 5.52D-01 SS= 1.41D+00 RLast= 3.57D-01 DXNew= 2.4000D+00 1.0698D+00 Trust test= 5.52D-01 RLast= 3.57D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00195 0.00237 0.00241 0.01259 0.01736 Eigenvalues --- 0.02622 0.02682 0.02708 0.03618 0.04054 Eigenvalues --- 0.04293 0.05310 0.05386 0.08978 0.09185 Eigenvalues --- 0.12564 0.12649 0.15150 0.15986 0.16000 Eigenvalues --- 0.16001 0.16004 0.16065 0.20676 0.21646 Eigenvalues --- 0.22013 0.23040 0.27239 0.28548 0.29344 Eigenvalues --- 0.36956 0.37213 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37245 0.37284 0.37472 Eigenvalues --- 0.54014 0.62148 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-3.41725714D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.68730 0.32740 -0.01470 Iteration 1 RMS(Cart)= 0.01362564 RMS(Int)= 0.00010219 Iteration 2 RMS(Cart)= 0.00013518 RMS(Int)= 0.00001497 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001497 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48613 0.00046 0.00049 0.00077 0.00126 2.48739 R2 2.03574 -0.00010 0.00021 -0.00059 -0.00038 2.03537 R3 2.84981 0.00038 -0.00142 0.00381 0.00238 2.85219 R4 2.02870 -0.00010 0.00008 -0.00037 -0.00028 2.02841 R5 2.03097 -0.00007 0.00040 -0.00059 -0.00019 2.03078 R6 2.04796 -0.00003 0.00064 -0.00092 -0.00028 2.04769 R7 2.05465 -0.00030 -0.00017 -0.00049 -0.00066 2.05398 R8 2.93204 0.00059 -0.00088 0.00169 0.00081 2.93285 R9 2.04845 -0.00018 0.00044 -0.00097 -0.00054 2.04791 R10 2.05546 -0.00050 0.00047 -0.00186 -0.00139 2.05406 R11 2.84802 0.00083 -0.00103 0.00463 0.00360 2.85162 R12 2.48581 0.00074 0.00067 0.00058 0.00126 2.48707 R13 2.03608 -0.00021 0.00055 -0.00116 -0.00061 2.03547 R14 2.02873 -0.00010 0.00009 -0.00044 -0.00034 2.02838 R15 2.03084 0.00000 0.00033 -0.00035 -0.00002 2.03082 A1 2.08878 0.00009 0.00057 -0.00054 0.00008 2.08886 A2 2.18055 -0.00048 0.00021 -0.00276 -0.00250 2.17805 A3 2.01380 0.00040 -0.00111 0.00340 0.00234 2.01614 A4 2.12851 -0.00023 0.00113 -0.00266 -0.00155 2.12696 A5 2.12743 -0.00015 0.00140 -0.00262 -0.00125 2.12619 A6 2.02705 0.00041 -0.00249 0.00551 0.00300 2.03004 A7 1.92670 -0.00036 0.00188 -0.00328 -0.00140 1.92530 A8 1.91638 -0.00074 -0.00131 -0.00148 -0.00278 1.91360 A9 1.94006 0.00129 -0.00071 0.00451 0.00380 1.94386 A10 1.87769 0.00031 -0.00082 0.00222 0.00139 1.87908 A11 1.90247 -0.00036 0.00120 -0.00183 -0.00063 1.90184 A12 1.89923 -0.00017 -0.00027 -0.00018 -0.00044 1.89879 A13 1.90236 0.00009 -0.00016 0.00010 -0.00006 1.90229 A14 1.89782 0.00000 0.00024 -0.00073 -0.00049 1.89732 A15 1.94715 -0.00029 0.00200 -0.00438 -0.00237 1.94478 A16 1.87643 0.00009 -0.00218 0.00501 0.00283 1.87925 A17 1.92744 -0.00004 0.00127 -0.00292 -0.00165 1.92579 A18 1.91105 0.00016 -0.00135 0.00329 0.00194 1.91299 A19 2.18149 -0.00072 0.00154 -0.00530 -0.00378 2.17771 A20 2.01390 0.00048 -0.00182 0.00469 0.00285 2.01675 A21 2.08776 0.00024 0.00029 0.00054 0.00081 2.08856 A22 2.12773 -0.00010 0.00071 -0.00176 -0.00105 2.12669 A23 2.12813 -0.00027 0.00189 -0.00377 -0.00188 2.12626 A24 2.02726 0.00038 -0.00259 0.00555 0.00298 2.03024 D1 -0.00030 -0.00025 0.00148 0.00297 0.00443 0.00413 D2 3.11922 0.00096 0.01133 0.01617 0.02748 -3.13649 D3 -3.12982 -0.00108 -0.01897 -0.00747 -0.02641 3.12695 D4 -0.01030 0.00013 -0.00913 0.00573 -0.00337 -0.01367 D5 0.07147 0.00058 0.02679 -0.00061 0.02620 0.09767 D6 2.13881 0.00028 0.02612 -0.00080 0.02534 2.16414 D7 -2.04194 0.00041 0.02447 0.00091 0.02540 -2.01654 D8 -3.05851 -0.00022 0.00716 -0.01063 -0.00349 -3.06200 D9 -0.99117 -0.00052 0.00649 -0.01082 -0.00434 -0.99552 D10 1.11126 -0.00039 0.00484 -0.00911 -0.00428 1.10698 D11 1.06613 0.00023 -0.00124 0.00234 0.00110 1.06723 D12 -0.97458 0.00007 0.00132 -0.00329 -0.00197 -0.97655 D13 -3.08402 0.00005 0.00158 -0.00414 -0.00257 -3.08659 D14 -1.06144 0.00008 -0.00394 0.00475 0.00081 -1.06063 D15 -3.10215 -0.00008 -0.00138 -0.00087 -0.00225 -3.10441 D16 1.07159 -0.00009 -0.00113 -0.00172 -0.00285 1.06874 D17 -3.10452 0.00001 -0.00348 0.00322 -0.00025 -3.10477 D18 1.13795 -0.00015 -0.00092 -0.00240 -0.00332 1.13463 D19 -0.97148 -0.00016 -0.00067 -0.00325 -0.00392 -0.97540 D20 -1.98992 0.00007 -0.03457 0.01644 -0.01813 -2.00805 D21 1.14255 -0.00020 -0.03472 0.00628 -0.02844 1.11411 D22 0.12862 -0.00003 -0.03253 0.01158 -0.02095 0.10767 D23 -3.02210 -0.00030 -0.03268 0.00143 -0.03125 -3.05335 D24 2.19157 0.00015 -0.03526 0.01797 -0.01729 2.17429 D25 -0.95914 -0.00012 -0.03541 0.00782 -0.02759 -0.98674 D26 3.13685 -0.00047 0.00119 -0.01332 -0.01212 3.12472 D27 -0.01648 0.00003 0.00740 -0.01100 -0.00359 -0.02007 D28 0.00474 -0.00019 0.00136 -0.00279 -0.00143 0.00330 D29 3.13460 0.00031 0.00756 -0.00046 0.00710 -3.14149 Item Value Threshold Converged? Maximum Force 0.001292 0.000450 NO RMS Force 0.000396 0.000300 NO Maximum Displacement 0.032005 0.001800 NO RMS Displacement 0.013633 0.001200 NO Predicted change in Energy=-7.169950D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.418659 0.495380 -0.378547 2 6 0 3.535423 0.758512 -1.023657 3 1 0 2.162318 -0.525576 -0.150480 4 1 0 4.205496 -0.019237 -1.337143 5 1 0 3.826999 1.764345 -1.264782 6 6 0 1.439453 1.535810 0.107960 7 1 0 1.735841 2.520353 -0.234083 8 1 0 0.453353 1.328187 -0.299344 9 6 0 1.348411 1.546260 1.657251 10 1 0 2.322007 1.789873 2.066139 11 1 0 1.087932 0.547475 1.997941 12 6 0 0.314209 2.532410 2.142067 13 6 0 0.578110 3.608800 2.851899 14 1 0 -0.701661 2.319461 1.854215 15 1 0 -0.194181 4.287776 3.159619 16 1 0 1.578541 3.854719 3.157783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316270 0.000000 3 H 1.077069 2.072857 0.000000 4 H 2.092014 1.073389 2.416428 0.000000 5 H 2.092631 1.074643 3.042461 1.824736 0.000000 6 C 1.509313 2.505562 2.199691 3.486759 2.763516 7 H 2.141874 2.639320 3.076778 3.710183 2.450883 8 H 2.135947 3.216880 2.525701 4.119606 3.536070 9 C 2.528686 3.548357 2.867550 4.424942 3.837869 10 H 2.767949 3.476050 3.209394 4.289841 3.655227 11 H 2.724196 3.894202 2.630867 4.600343 4.430420 12 C 3.864155 4.852293 4.245299 5.810157 4.953407 13 C 4.849410 5.647103 5.349492 6.623341 5.559169 14 H 4.248399 5.354586 4.507263 6.303528 5.526758 15 H 5.807565 6.623100 6.299064 7.624197 6.489447 16 H 4.949402 5.558806 5.520180 6.489436 5.383708 6 7 8 9 10 6 C 0.000000 7 H 1.083589 0.000000 8 H 1.086922 1.752226 0.000000 9 C 1.551998 2.162430 2.162625 0.000000 10 H 2.162848 2.483589 3.049678 1.083710 0.000000 11 H 2.161574 3.048601 2.507932 1.086964 1.752469 12 C 2.529225 2.768984 2.725803 1.509011 2.142050 13 C 3.545193 3.471072 3.891926 2.504919 2.639525 14 H 2.871913 3.216017 2.637138 2.199870 3.077002 15 H 4.422069 4.285555 4.598140 3.486059 3.710313 16 H 3.833810 3.648291 4.427317 2.762886 2.451125 11 12 13 14 15 11 H 0.000000 12 C 2.135273 0.000000 13 C 3.218831 1.316100 0.000000 14 H 2.522545 1.077124 2.072578 0.000000 15 H 4.121063 2.091693 1.073375 2.415756 0.000000 16 H 3.538897 2.092538 1.074665 3.042306 1.824853 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 1.929422 -0.346175 0.088799 2 6 0 2.824560 0.615020 0.002769 3 1 0 2.153381 -1.234428 0.655303 4 1 0 3.782908 0.541308 0.480578 5 1 0 2.635646 1.517496 -0.549233 6 6 0 0.557921 -0.304590 -0.539916 7 1 0 0.451557 0.583113 -1.152154 8 1 0 0.425849 -1.168597 -1.186018 9 6 0 -0.558825 -0.310859 0.537830 10 1 0 -0.452537 0.569368 1.160991 11 1 0 -0.425545 -1.182852 1.172933 12 6 0 -1.930598 -0.346557 -0.089928 13 6 0 -2.822542 0.617012 0.000002 14 1 0 -2.157595 -1.231604 -0.660332 15 1 0 -3.780659 0.548469 -0.479005 16 1 0 -2.632637 1.514620 0.559593 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4418593 1.4204301 1.3763382 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.2647485970 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.692600203 A.U. after 10 cycles Convg = 0.9343D-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 -0.000030577 0.000106555 -0.000032995 2 6 -0.000015194 0.000099979 0.000383365 3 1 -0.000074610 0.000005225 -0.000126930 4 1 -0.000039284 -0.000023185 -0.000006921 5 1 -0.000142963 -0.000039825 -0.000154823 6 6 0.000200237 0.000139265 -0.000179485 7 1 0.000026233 0.000007600 -0.000106807 8 1 0.000047882 -0.000091589 0.000009533 9 6 -0.000043181 -0.000284660 0.000308990 10 1 -0.000085363 0.000041560 0.000015736 11 1 0.000010133 0.000053846 0.000096108 12 6 0.000030057 0.000054329 -0.000245860 13 6 0.000082299 -0.000001225 0.000080784 14 1 0.000081196 -0.000044567 -0.000017499 15 1 -0.000009117 -0.000019378 0.000054200 16 1 -0.000037747 -0.000003930 -0.000077394 ------------------------------------------------------------------- Cartesian Forces: Max 0.000383365 RMS 0.000116567 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000318763 RMS 0.000088262 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 DE= -6.81D-05 DEPred=-7.17D-05 R= 9.50D-01 SS= 1.41D+00 RLast= 8.67D-02 DXNew= 2.4000D+00 2.6013D-01 Trust test= 9.50D-01 RLast= 8.67D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00197 0.00237 0.00241 0.01269 0.01725 Eigenvalues --- 0.02675 0.02694 0.02782 0.03895 0.04020 Eigenvalues --- 0.04288 0.05243 0.05377 0.08979 0.09152 Eigenvalues --- 0.12539 0.12684 0.14778 0.15985 0.16000 Eigenvalues --- 0.16002 0.16021 0.16073 0.20274 0.21351 Eigenvalues --- 0.22035 0.23321 0.27978 0.28577 0.29114 Eigenvalues --- 0.36834 0.37213 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37232 0.37250 0.37282 0.37471 Eigenvalues --- 0.54003 0.62189 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-1.40308763D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.92066 0.05449 0.01065 0.01420 Iteration 1 RMS(Cart)= 0.00288717 RMS(Int)= 0.00000434 Iteration 2 RMS(Cart)= 0.00000631 RMS(Int)= 0.00000187 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000187 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48739 -0.00027 -0.00009 -0.00026 -0.00034 2.48705 R2 2.03537 -0.00001 0.00001 -0.00008 -0.00007 2.03530 R3 2.85219 -0.00032 -0.00012 -0.00075 -0.00087 2.85131 R4 2.02841 -0.00001 0.00002 -0.00005 -0.00003 2.02838 R5 2.03078 -0.00004 0.00004 -0.00015 -0.00011 2.03067 R6 2.04769 0.00005 0.00008 0.00003 0.00011 2.04779 R7 2.05398 -0.00003 0.00003 -0.00017 -0.00015 2.05384 R8 2.93285 0.00021 -0.00016 0.00086 0.00070 2.93355 R9 2.04791 -0.00006 0.00006 -0.00026 -0.00019 2.04772 R10 2.05406 -0.00002 0.00012 -0.00026 -0.00014 2.05393 R11 2.85162 -0.00018 -0.00012 -0.00020 -0.00032 2.85130 R12 2.48707 0.00002 -0.00009 0.00025 0.00016 2.48723 R13 2.03547 -0.00006 0.00006 -0.00025 -0.00019 2.03528 R14 2.02838 0.00001 0.00002 -0.00002 0.00000 2.02839 R15 2.03082 -0.00006 0.00002 -0.00017 -0.00015 2.03068 A1 2.08886 0.00008 0.00005 0.00031 0.00036 2.08922 A2 2.17805 -0.00014 0.00004 -0.00087 -0.00082 2.17723 A3 2.01614 0.00006 -0.00009 0.00054 0.00045 2.01659 A4 2.12696 -0.00003 0.00016 -0.00039 -0.00023 2.12672 A5 2.12619 -0.00003 0.00012 -0.00034 -0.00022 2.12596 A6 2.03004 0.00005 -0.00029 0.00074 0.00045 2.03049 A7 1.92530 -0.00004 0.00011 -0.00032 -0.00022 1.92508 A8 1.91360 -0.00005 0.00019 -0.00131 -0.00112 1.91248 A9 1.94386 0.00000 -0.00034 0.00046 0.00013 1.94399 A10 1.87908 0.00001 -0.00010 0.00045 0.00035 1.87943 A11 1.90184 0.00008 0.00017 0.00090 0.00107 1.90292 A12 1.89879 0.00000 -0.00002 -0.00017 -0.00019 1.89860 A13 1.90229 0.00008 -0.00004 0.00019 0.00015 1.90245 A14 1.89732 0.00016 0.00004 0.00138 0.00142 1.89874 A15 1.94478 -0.00023 0.00043 -0.00151 -0.00107 1.94370 A16 1.87925 -0.00004 -0.00030 0.00050 0.00021 1.87946 A17 1.92579 0.00001 0.00006 -0.00092 -0.00086 1.92493 A18 1.91299 0.00003 -0.00023 0.00046 0.00023 1.91322 A19 2.17771 -0.00006 0.00029 -0.00078 -0.00049 2.17723 A20 2.01675 -0.00004 -0.00023 0.00015 -0.00008 2.01667 A21 2.08856 0.00010 -0.00005 0.00065 0.00060 2.08917 A22 2.12669 0.00003 0.00008 0.00001 0.00009 2.12678 A23 2.12626 -0.00004 0.00021 -0.00053 -0.00032 2.12594 A24 2.03024 0.00001 -0.00029 0.00052 0.00023 2.03047 D1 0.00413 0.00001 -0.00034 0.00047 0.00014 0.00427 D2 -3.13649 -0.00019 -0.00171 -0.00348 -0.00518 3.14151 D3 3.12695 0.00004 0.00097 -0.00147 -0.00049 3.12646 D4 -0.01367 -0.00017 -0.00040 -0.00542 -0.00581 -0.01949 D5 0.09767 0.00004 0.00317 0.00414 0.00732 0.10498 D6 2.16414 0.00000 0.00323 0.00370 0.00693 2.17107 D7 -2.01654 -0.00003 0.00311 0.00291 0.00602 -2.01052 D8 -3.06200 0.00007 0.00443 0.00228 0.00671 -3.05529 D9 -0.99552 0.00002 0.00449 0.00183 0.00632 -0.98919 D10 1.10698 -0.00001 0.00437 0.00104 0.00542 1.11240 D11 1.06723 0.00007 -0.00051 0.00081 0.00030 1.06753 D12 -0.97655 -0.00001 -0.00017 -0.00066 -0.00083 -0.97738 D13 -3.08659 -0.00001 -0.00018 -0.00120 -0.00138 -3.08796 D14 -1.06063 0.00007 -0.00054 0.00031 -0.00023 -1.06086 D15 -3.10441 -0.00001 -0.00019 -0.00117 -0.00136 -3.10577 D16 1.06874 -0.00001 -0.00021 -0.00170 -0.00191 1.06683 D17 -3.10477 0.00001 -0.00050 -0.00064 -0.00114 -3.10591 D18 1.13463 -0.00007 -0.00015 -0.00212 -0.00227 1.13237 D19 -0.97540 -0.00007 -0.00016 -0.00265 -0.00282 -0.97822 D20 -2.00805 0.00002 -0.00595 0.00298 -0.00297 -2.01102 D21 1.11411 0.00006 -0.00476 0.00420 -0.00056 1.11355 D22 0.10767 -0.00003 -0.00566 0.00158 -0.00408 0.10359 D23 -3.05335 0.00002 -0.00447 0.00280 -0.00167 -3.05503 D24 2.17429 -0.00005 -0.00613 0.00192 -0.00420 2.17008 D25 -0.98674 -0.00001 -0.00494 0.00314 -0.00180 -0.98854 D26 3.12472 0.00007 0.00146 0.00118 0.00264 3.12736 D27 -0.02007 0.00007 0.00113 0.00227 0.00340 -0.01667 D28 0.00330 0.00003 0.00022 -0.00008 0.00015 0.00345 D29 -3.14149 0.00003 -0.00010 0.00101 0.00091 -3.14058 Item Value Threshold Converged? Maximum Force 0.000319 0.000450 YES RMS Force 0.000088 0.000300 YES Maximum Displacement 0.009136 0.001800 NO RMS Displacement 0.002886 0.001200 NO Predicted change in Energy=-2.658733D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.417463 0.495019 -0.379423 2 6 0 3.536180 0.760136 -1.019949 3 1 0 2.160024 -0.526499 -0.155315 4 1 0 4.207020 -0.016800 -1.333753 5 1 0 3.826070 1.766435 -1.260899 6 6 0 1.438118 1.534543 0.107303 7 1 0 1.732794 2.518945 -0.236795 8 1 0 0.452127 1.324344 -0.298738 9 6 0 1.348418 1.545930 1.657035 10 1 0 2.321937 1.790925 2.065008 11 1 0 1.088333 0.547900 1.999998 12 6 0 0.314916 2.533169 2.140603 13 6 0 0.579761 3.608585 2.851714 14 1 0 -0.700911 2.320630 1.852676 15 1 0 -0.191962 4.287587 3.160807 16 1 0 1.580622 3.853698 3.156566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316088 0.000000 3 H 1.077032 2.072879 0.000000 4 H 2.091702 1.073372 2.416341 0.000000 5 H 2.092289 1.074585 3.042298 1.824927 0.000000 6 C 1.508850 2.504450 2.199548 3.485703 2.761896 7 H 2.141353 2.637981 3.076344 3.708788 2.448849 8 H 2.134675 3.217121 2.522519 4.119362 3.536198 9 C 2.528721 3.545422 2.870239 4.422503 3.834282 10 H 2.768346 3.471869 3.213488 4.286371 3.650298 11 H 2.725991 3.893209 2.635948 4.599889 4.428711 12 C 3.863326 4.848637 4.247026 5.807061 4.948363 13 C 4.848885 5.643036 5.351483 6.619558 5.553884 14 H 4.247279 5.351641 4.508117 6.301166 5.522232 15 H 5.807400 6.619719 6.301105 7.621014 6.484772 16 H 4.948156 5.553163 5.521811 6.483956 5.377053 6 7 8 9 10 6 C 0.000000 7 H 1.083645 0.000000 8 H 1.086844 1.752432 0.000000 9 C 1.552367 2.163584 2.162749 0.000000 10 H 2.163210 2.485035 3.049784 1.083607 0.000000 11 H 2.162893 3.050179 2.508348 1.086891 1.752460 12 C 2.528467 2.768140 2.725888 1.508843 2.141209 13 C 3.545450 3.472130 3.893506 2.504524 2.637797 14 H 2.870488 3.213742 2.636411 2.199588 3.076245 15 H 4.422702 4.286779 4.600446 3.485798 3.708610 16 H 3.833640 3.649606 4.428347 2.761940 2.448690 11 12 13 14 15 11 H 0.000000 12 C 2.135238 0.000000 13 C 3.217431 1.316184 0.000000 14 H 2.523028 1.077023 2.072927 0.000000 15 H 4.119696 2.091823 1.073377 2.416434 0.000000 16 H 3.536708 2.092365 1.074587 3.042338 1.824920 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 1.929668 -0.346561 0.089032 2 6 0 2.821453 0.617408 0.002017 3 1 0 2.156312 -1.233660 0.656207 4 1 0 3.780076 0.547057 0.479741 5 1 0 2.631040 1.516598 -0.554699 6 6 0 0.558327 -0.308692 -0.539154 7 1 0 0.452284 0.574965 -1.157370 8 1 0 0.426872 -1.177146 -1.179262 9 6 0 -0.558380 -0.308982 0.539183 10 1 0 -0.452336 0.574794 1.157163 11 1 0 -0.426571 -1.177335 1.179434 12 6 0 -1.929535 -0.346455 -0.089415 13 6 0 -2.821581 0.617334 -0.001646 14 1 0 -2.156524 -1.233667 -0.656258 15 1 0 -3.780390 0.547006 -0.479012 16 1 0 -2.630481 1.517076 0.553948 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4175472 1.4218645 1.3774187 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.2947678754 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.692602060 A.U. after 9 cycles Convg = 0.3997D-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 0.000075482 0.000047911 0.000134500 2 6 -0.000043688 -0.000050542 -0.000127304 3 1 -0.000004609 0.000001141 -0.000006281 4 1 0.000029511 0.000009914 -0.000002801 5 1 0.000038397 0.000000373 0.000055060 6 6 -0.000008655 -0.000120070 -0.000138672 7 1 -0.000016219 -0.000000589 0.000064029 8 1 -0.000071588 0.000045122 0.000035428 9 6 0.000006293 0.000103189 -0.000028111 10 1 0.000024916 -0.000025425 -0.000010558 11 1 -0.000005438 0.000004080 -0.000035644 12 6 0.000020596 0.000030864 0.000149203 13 6 -0.000042580 -0.000049013 -0.000109563 14 1 -0.000001374 -0.000001133 -0.000007410 15 1 0.000008187 0.000017737 -0.000000716 16 1 -0.000009233 -0.000013559 0.000028840 ------------------------------------------------------------------- Cartesian Forces: Max 0.000149203 RMS 0.000056710 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000089412 RMS 0.000029782 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 DE= -1.86D-06 DEPred=-2.66D-06 R= 6.98D-01 SS= 1.41D+00 RLast= 2.04D-02 DXNew= 2.4000D+00 6.1110D-02 Trust test= 6.98D-01 RLast= 2.04D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00193 0.00230 0.00237 0.01300 0.01757 Eigenvalues --- 0.02676 0.02688 0.02969 0.03933 0.04284 Eigenvalues --- 0.04444 0.05251 0.05387 0.08978 0.09894 Eigenvalues --- 0.12537 0.12673 0.14954 0.15916 0.15991 Eigenvalues --- 0.16000 0.16013 0.16089 0.20614 0.21337 Eigenvalues --- 0.22080 0.23289 0.28205 0.28532 0.29040 Eigenvalues --- 0.36757 0.37206 0.37227 0.37230 0.37230 Eigenvalues --- 0.37230 0.37232 0.37278 0.37407 0.37461 Eigenvalues --- 0.54620 0.61971 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.65850222D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.73811 0.24622 0.01493 -0.00403 0.00476 Iteration 1 RMS(Cart)= 0.00094443 RMS(Int)= 0.00000079 Iteration 2 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48705 0.00005 0.00006 -0.00004 0.00002 2.48707 R2 2.03530 0.00000 0.00001 -0.00001 0.00000 2.03530 R3 2.85131 0.00004 0.00024 -0.00024 0.00000 2.85132 R4 2.02838 0.00001 0.00001 0.00002 0.00003 2.02841 R5 2.03067 0.00000 0.00003 -0.00003 0.00000 2.03067 R6 2.04779 -0.00003 -0.00002 -0.00001 -0.00003 2.04776 R7 2.05384 0.00004 0.00004 0.00005 0.00009 2.05393 R8 2.93355 -0.00001 -0.00021 0.00021 0.00000 2.93355 R9 2.04772 0.00001 0.00006 -0.00003 0.00003 2.04775 R10 2.05393 -0.00001 0.00005 -0.00006 -0.00001 2.05391 R11 2.85130 0.00003 0.00010 -0.00011 -0.00001 2.85129 R12 2.48723 -0.00009 -0.00007 -0.00006 -0.00014 2.48709 R13 2.03528 0.00000 0.00005 -0.00004 0.00001 2.03529 R14 2.02839 0.00001 0.00000 0.00001 0.00002 2.02840 R15 2.03068 0.00000 0.00004 -0.00005 -0.00001 2.03067 A1 2.08922 -0.00003 -0.00009 0.00003 -0.00006 2.08915 A2 2.17723 0.00006 0.00020 0.00000 0.00021 2.17744 A3 2.01659 -0.00003 -0.00010 -0.00003 -0.00013 2.01646 A4 2.12672 0.00003 0.00007 0.00008 0.00016 2.12688 A5 2.12596 -0.00001 0.00005 -0.00006 -0.00001 2.12595 A6 2.03049 -0.00002 -0.00012 -0.00002 -0.00014 2.03035 A7 1.92508 0.00003 0.00004 0.00012 0.00016 1.92524 A8 1.91248 0.00007 0.00036 0.00022 0.00058 1.91306 A9 1.94399 -0.00003 -0.00009 -0.00002 -0.00011 1.94388 A10 1.87943 0.00000 -0.00009 0.00009 0.00000 1.87943 A11 1.90292 -0.00004 -0.00026 -0.00020 -0.00046 1.90246 A12 1.89860 -0.00003 0.00005 -0.00022 -0.00017 1.89843 A13 1.90245 -0.00002 -0.00005 0.00004 -0.00001 1.90244 A14 1.89874 -0.00004 -0.00037 0.00008 -0.00028 1.89846 A15 1.94370 0.00004 0.00035 -0.00021 0.00014 1.94385 A16 1.87946 0.00001 -0.00007 0.00002 -0.00005 1.87941 A17 1.92493 0.00002 0.00020 0.00011 0.00031 1.92524 A18 1.91322 -0.00001 -0.00009 -0.00004 -0.00013 1.91310 A19 2.17723 0.00004 0.00015 0.00003 0.00018 2.17740 A20 2.01667 -0.00002 0.00001 -0.00017 -0.00016 2.01651 A21 2.08917 -0.00002 -0.00017 0.00014 -0.00004 2.08913 A22 2.12678 0.00002 -0.00003 0.00013 0.00011 2.12688 A23 2.12594 0.00000 0.00009 -0.00008 0.00001 2.12594 A24 2.03047 -0.00001 -0.00007 -0.00005 -0.00011 2.03035 D1 0.00427 -0.00002 -0.00013 -0.00076 -0.00089 0.00337 D2 3.14151 0.00005 0.00082 -0.00004 0.00078 -3.14090 D3 3.12646 0.00000 0.00062 -0.00044 0.00018 3.12664 D4 -0.01949 0.00007 0.00157 0.00028 0.00185 -0.01763 D5 0.10498 -0.00004 -0.00129 0.00161 0.00032 0.10530 D6 2.17107 0.00002 -0.00116 0.00193 0.00077 2.17184 D7 -2.01052 0.00001 -0.00092 0.00179 0.00087 -2.00965 D8 -3.05529 -0.00002 -0.00057 0.00192 0.00135 -3.05393 D9 -0.98919 0.00004 -0.00044 0.00224 0.00180 -0.98740 D10 1.11240 0.00003 -0.00020 0.00210 0.00190 1.11430 D11 1.06753 -0.00003 -0.00020 -0.00001 -0.00021 1.06732 D12 -0.97738 -0.00001 0.00012 -0.00011 0.00001 -0.97737 D13 -3.08796 0.00000 0.00025 0.00002 0.00027 -3.08770 D14 -1.06086 -0.00003 -0.00001 -0.00001 -0.00003 -1.06089 D15 -3.10577 -0.00001 0.00031 -0.00011 0.00020 -3.10557 D16 1.06683 0.00000 0.00044 0.00001 0.00045 1.06728 D17 -3.10591 0.00001 0.00022 0.00011 0.00033 -3.10558 D18 1.13237 0.00003 0.00054 0.00001 0.00055 1.13292 D19 -0.97822 0.00004 0.00067 0.00014 0.00080 -0.97741 D20 -2.01102 0.00000 -0.00047 0.00162 0.00115 -2.00987 D21 1.11355 -0.00002 -0.00082 0.00082 0.00001 1.11355 D22 0.10359 0.00001 -0.00016 0.00160 0.00144 0.10503 D23 -3.05503 -0.00001 -0.00051 0.00081 0.00030 -3.05473 D24 2.17008 0.00003 -0.00018 0.00167 0.00149 2.17158 D25 -0.98854 0.00001 -0.00053 0.00088 0.00035 -0.98818 D26 3.12736 -0.00002 -0.00037 -0.00042 -0.00079 3.12657 D27 -0.01667 -0.00004 -0.00074 -0.00049 -0.00123 -0.01790 D28 0.00345 0.00000 -0.00001 0.00041 0.00040 0.00385 D29 -3.14058 -0.00002 -0.00037 0.00033 -0.00004 -3.14063 Item Value Threshold Converged? Maximum Force 0.000089 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.004001 0.001800 NO RMS Displacement 0.000944 0.001200 YES Predicted change in Energy=-3.104567D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.417186 0.495090 -0.379658 2 6 0 3.536187 0.760087 -1.019765 3 1 0 2.158929 -0.526520 -0.156902 4 1 0 4.206905 -0.016853 -1.333866 5 1 0 3.827276 1.766500 -1.258782 6 6 0 1.437847 1.534524 0.107275 7 1 0 1.732439 2.519056 -0.236468 8 1 0 0.451506 1.324699 -0.298237 9 6 0 1.348746 1.545923 1.657043 10 1 0 2.322456 1.790862 2.064637 11 1 0 1.088947 0.547764 1.999829 12 6 0 0.315077 2.532695 2.141185 13 6 0 0.579723 3.608821 2.851161 14 1 0 -0.700757 2.319610 1.853665 15 1 0 -0.192113 4.287782 3.160091 16 1 0 1.580556 3.854505 3.155629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316102 0.000000 3 H 1.077035 2.072855 0.000000 4 H 2.091816 1.073386 2.416446 0.000000 5 H 2.092294 1.074583 3.042279 1.824857 0.000000 6 C 1.508852 2.504597 2.199466 3.485878 2.762119 7 H 2.141453 2.638377 3.076322 3.709191 2.449451 8 H 2.135130 3.217864 2.522356 4.120111 3.537465 9 C 2.528629 3.545100 2.870855 4.422315 3.833249 10 H 2.768135 3.471192 3.214379 4.285884 3.648313 11 H 2.725610 3.892559 2.636368 4.599345 4.427450 12 C 3.863333 4.848638 4.247327 5.807107 4.947967 13 C 4.848689 5.642697 5.351951 6.619396 5.552691 14 H 4.247137 5.351673 4.507842 6.301155 5.522349 15 H 5.807131 6.619369 6.301376 7.620819 6.483733 16 H 4.948118 5.552822 5.522749 6.483879 5.375365 6 7 8 9 10 6 C 0.000000 7 H 1.083627 0.000000 8 H 1.086892 1.752454 0.000000 9 C 1.552369 2.163237 2.162661 0.000000 10 H 2.163217 2.484647 3.049743 1.083623 0.000000 11 H 2.162680 3.049770 2.508200 1.086884 1.752437 12 C 2.528586 2.768093 2.725554 1.508836 2.141436 13 C 3.545137 3.471282 3.892604 2.504569 2.638317 14 H 2.870516 3.213857 2.635952 2.199481 3.076345 15 H 4.422316 4.285896 4.599363 3.485856 3.709136 16 H 3.833424 3.648673 4.427625 2.762073 2.449348 11 12 13 14 15 11 H 0.000000 12 C 2.135135 0.000000 13 C 3.217785 1.316112 0.000000 14 H 2.522665 1.077029 2.072846 0.000000 15 H 4.120079 2.091827 1.073386 2.416437 0.000000 16 H 3.537243 2.092299 1.074582 3.042269 1.824857 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 1.929648 -0.346639 0.088665 2 6 0 2.821330 0.617473 0.001983 3 1 0 2.156880 -1.234357 0.654638 4 1 0 3.780116 0.547106 0.479411 5 1 0 2.630120 1.517595 -0.552948 6 6 0 0.558188 -0.308935 -0.539275 7 1 0 0.451750 0.574681 -1.157452 8 1 0 0.425994 -1.177448 -1.179231 9 6 0 -0.558194 -0.308666 0.539400 10 1 0 -0.451757 0.575277 1.157100 11 1 0 -0.426006 -1.176823 1.179829 12 6 0 -1.929618 -0.346677 -0.088562 13 6 0 -2.821365 0.617415 -0.002165 14 1 0 -2.156617 -1.234338 -0.654707 15 1 0 -3.780117 0.546887 -0.479635 16 1 0 -2.630303 1.517597 0.552718 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4153227 1.4220077 1.3774918 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.2966341777 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.692602357 A.U. after 8 cycles Convg = 0.5565D-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 -0.000026520 -0.000005009 -0.000007733 2 6 0.000023378 -0.000005263 0.000018058 3 1 0.000007505 -0.000000364 0.000006392 4 1 -0.000002899 0.000002149 -0.000006340 5 1 -0.000001854 0.000003482 -0.000006965 6 6 0.000004881 -0.000005126 -0.000046073 7 1 -0.000005104 0.000000600 0.000011835 8 1 0.000000715 0.000007019 0.000007535 9 6 -0.000001907 -0.000001601 0.000044558 10 1 0.000002470 -0.000004277 -0.000007092 11 1 0.000004376 -0.000005607 -0.000009795 12 6 0.000005926 0.000023866 -0.000021037 13 6 -0.000010978 0.000000715 -0.000001150 14 1 -0.000005568 -0.000010094 0.000011496 15 1 0.000002241 0.000001058 -0.000000707 16 1 0.000003337 -0.000001548 0.000007019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046073 RMS 0.000012963 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000023274 RMS 0.000005990 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 DE= -2.97D-07 DEPred=-3.10D-07 R= 9.58D-01 Trust test= 9.58D-01 RLast= 5.06D-03 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00198 0.00224 0.00237 0.01398 0.01917 Eigenvalues --- 0.02659 0.02688 0.02997 0.03942 0.04266 Eigenvalues --- 0.04588 0.05241 0.05388 0.08924 0.09055 Eigenvalues --- 0.12537 0.12693 0.14871 0.15883 0.15987 Eigenvalues --- 0.16001 0.16020 0.16079 0.20447 0.21315 Eigenvalues --- 0.22121 0.23293 0.28132 0.28561 0.28993 Eigenvalues --- 0.36766 0.37220 0.37227 0.37230 0.37230 Eigenvalues --- 0.37232 0.37241 0.37270 0.37409 0.37540 Eigenvalues --- 0.54370 0.62177 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-7.82735859D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.86397 0.09371 0.03947 0.00346 -0.00061 Iteration 1 RMS(Cart)= 0.00026535 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48707 0.00001 0.00001 0.00001 0.00002 2.48709 R2 2.03530 0.00000 0.00000 0.00000 0.00000 2.03530 R3 2.85132 0.00000 0.00003 -0.00003 0.00000 2.85132 R4 2.02841 0.00000 0.00000 0.00000 0.00000 2.02840 R5 2.03067 0.00000 0.00000 0.00000 0.00001 2.03068 R6 2.04776 0.00000 0.00000 -0.00001 -0.00002 2.04774 R7 2.05393 0.00000 0.00000 0.00000 0.00000 2.05392 R8 2.93355 0.00002 -0.00003 0.00011 0.00008 2.93363 R9 2.04775 0.00000 0.00000 -0.00001 0.00000 2.04775 R10 2.05391 0.00000 0.00001 -0.00001 0.00000 2.05391 R11 2.85129 0.00001 0.00001 0.00002 0.00003 2.85132 R12 2.48709 0.00000 0.00001 -0.00001 -0.00001 2.48708 R13 2.03529 0.00000 0.00001 0.00000 0.00001 2.03530 R14 2.02840 0.00000 0.00000 0.00000 0.00000 2.02840 R15 2.03067 0.00000 0.00001 0.00000 0.00001 2.03067 A1 2.08915 0.00000 -0.00001 -0.00002 -0.00003 2.08913 A2 2.17744 0.00000 0.00001 0.00000 0.00002 2.17745 A3 2.01646 0.00000 -0.00001 0.00002 0.00001 2.01647 A4 2.12688 0.00000 -0.00001 0.00003 0.00002 2.12690 A5 2.12595 0.00000 0.00001 -0.00002 -0.00001 2.12594 A6 2.03035 0.00000 0.00000 -0.00001 -0.00001 2.03034 A7 1.92524 0.00001 -0.00001 0.00009 0.00008 1.92532 A8 1.91306 0.00001 -0.00002 0.00014 0.00012 1.91318 A9 1.94388 -0.00001 0.00000 -0.00005 -0.00005 1.94383 A10 1.87943 0.00000 -0.00002 0.00002 0.00001 1.87943 A11 1.90246 -0.00001 0.00002 -0.00013 -0.00012 1.90234 A12 1.89843 0.00000 0.00003 -0.00007 -0.00004 1.89838 A13 1.90244 0.00000 0.00000 -0.00005 -0.00005 1.90238 A14 1.89846 -0.00001 -0.00002 -0.00006 -0.00008 1.89838 A15 1.94385 -0.00001 0.00003 -0.00006 -0.00003 1.94382 A16 1.87941 0.00000 -0.00001 0.00002 0.00001 1.87943 A17 1.92524 0.00001 0.00000 0.00009 0.00008 1.92532 A18 1.91310 0.00001 0.00000 0.00007 0.00007 1.91317 A19 2.17740 0.00001 0.00000 0.00004 0.00004 2.17744 A20 2.01651 -0.00001 0.00002 -0.00005 -0.00003 2.01648 A21 2.08913 0.00000 -0.00002 0.00002 -0.00001 2.08913 A22 2.12688 0.00000 -0.00002 0.00004 0.00002 2.12690 A23 2.12594 0.00000 0.00001 -0.00002 -0.00001 2.12594 A24 2.03035 0.00000 0.00000 -0.00001 -0.00001 2.03034 D1 0.00337 0.00001 0.00010 0.00025 0.00035 0.00373 D2 -3.14090 0.00000 0.00001 0.00008 0.00009 -3.14081 D3 3.12664 0.00000 0.00011 -0.00013 -0.00002 3.12662 D4 -0.01763 -0.00001 0.00002 -0.00030 -0.00028 -0.01792 D5 0.10530 0.00000 -0.00049 0.00056 0.00008 0.10538 D6 2.17184 0.00001 -0.00053 0.00073 0.00021 2.17205 D7 -2.00965 0.00000 -0.00050 0.00070 0.00020 -2.00945 D8 -3.05393 -0.00001 -0.00048 0.00020 -0.00028 -3.05421 D9 -0.98740 0.00000 -0.00052 0.00037 -0.00015 -0.98755 D10 1.11430 0.00000 -0.00049 0.00033 -0.00016 1.11414 D11 1.06732 0.00000 0.00002 0.00006 0.00007 1.06739 D12 -0.97737 0.00000 0.00004 0.00010 0.00014 -0.97723 D13 -3.08770 0.00000 0.00003 0.00010 0.00012 -3.08757 D14 -1.06089 0.00000 0.00002 0.00006 0.00008 -1.06080 D15 -3.10557 0.00000 0.00004 0.00011 0.00015 -3.10543 D16 1.06728 0.00000 0.00003 0.00010 0.00013 1.06741 D17 -3.10558 0.00000 0.00001 0.00015 0.00016 -3.10542 D18 1.13292 0.00001 0.00003 0.00019 0.00023 1.13314 D19 -0.97741 0.00000 0.00002 0.00019 0.00021 -0.97720 D20 -2.00987 0.00000 0.00010 0.00026 0.00036 -2.00951 D21 1.11355 0.00000 0.00018 0.00057 0.00075 1.11430 D22 0.10503 -0.00001 0.00011 0.00022 0.00033 0.10536 D23 -3.05473 0.00000 0.00019 0.00053 0.00072 -3.05401 D24 2.17158 0.00000 0.00010 0.00033 0.00044 2.17201 D25 -0.98818 0.00001 0.00018 0.00064 0.00082 -0.98736 D26 3.12657 0.00000 0.00003 0.00010 0.00013 3.12670 D27 -0.01790 0.00000 0.00002 -0.00006 -0.00004 -0.01794 D28 0.00385 0.00000 -0.00006 -0.00022 -0.00027 0.00357 D29 -3.14063 -0.00001 -0.00007 -0.00037 -0.00044 -3.14107 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001161 0.001800 YES RMS Displacement 0.000265 0.001200 YES Predicted change in Energy=-1.945199D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3161 -DE/DX = 0.0 ! ! R2 R(1,3) 1.077 -DE/DX = 0.0 ! ! R3 R(1,6) 1.5089 -DE/DX = 0.0 ! ! R4 R(2,4) 1.0734 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0746 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0836 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0869 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5524 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0836 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0869 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5088 -DE/DX = 0.0 ! ! R12 R(12,13) 1.3161 -DE/DX = 0.0 ! ! R13 R(12,14) 1.077 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0734 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0746 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.6998 -DE/DX = 0.0 ! ! A2 A(2,1,6) 124.7579 -DE/DX = 0.0 ! ! A3 A(3,1,6) 115.5348 -DE/DX = 0.0 ! ! A4 A(1,2,4) 121.8612 -DE/DX = 0.0 ! ! A5 A(1,2,5) 121.8081 -DE/DX = 0.0 ! ! A6 A(4,2,5) 116.3305 -DE/DX = 0.0 ! ! A7 A(1,6,7) 110.3082 -DE/DX = 0.0 ! ! A8 A(1,6,8) 109.6103 -DE/DX = 0.0 ! ! A9 A(1,6,9) 111.3761 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.6831 -DE/DX = 0.0 ! ! A11 A(7,6,9) 109.0029 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.7718 -DE/DX = 0.0 ! ! A13 A(6,9,10) 109.0016 -DE/DX = 0.0 ! ! A14 A(6,9,11) 108.7738 -DE/DX = 0.0 ! ! A15 A(6,9,12) 111.3741 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.6825 -DE/DX = 0.0 ! ! A17 A(10,9,12) 110.3082 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.6124 -DE/DX = 0.0 ! ! A19 A(9,12,13) 124.7558 -DE/DX = 0.0 ! ! A20 A(9,12,14) 115.5377 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.6984 -DE/DX = 0.0 ! ! A22 A(12,13,15) 121.8615 -DE/DX = 0.0 ! ! A23 A(12,13,16) 121.8076 -DE/DX = 0.0 ! ! A24 A(15,13,16) 116.3307 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 0.1933 -DE/DX = 0.0 ! ! D2 D(3,1,2,5) -179.9602 -DE/DX = 0.0 ! ! D3 D(6,1,2,4) 179.1432 -DE/DX = 0.0 ! ! D4 D(6,1,2,5) -1.0103 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) 6.0334 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) 124.4372 -DE/DX = 0.0 ! ! D7 D(2,1,6,9) -115.1447 -DE/DX = 0.0 ! ! D8 D(3,1,6,7) -174.9775 -DE/DX = 0.0 ! ! D9 D(3,1,6,8) -56.5737 -DE/DX = 0.0 ! ! D10 D(3,1,6,9) 63.8444 -DE/DX = 0.0 ! ! D11 D(1,6,9,10) 61.1529 -DE/DX = 0.0 ! ! D12 D(1,6,9,11) -55.9991 -DE/DX = 0.0 ! ! D13 D(1,6,9,12) -176.9121 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) -60.7843 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -177.9363 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) 61.1507 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -177.9367 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 64.9113 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -56.0017 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) -115.1572 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) 63.802 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) 6.0179 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) -175.0229 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) 124.4221 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) -56.6187 -DE/DX = 0.0 ! ! D26 D(9,12,13,15) 179.1393 -DE/DX = 0.0 ! ! D27 D(9,12,13,16) -1.0257 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) 0.2205 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) -179.9446 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.417186 0.495090 -0.379658 2 6 0 3.536187 0.760087 -1.019765 3 1 0 2.158929 -0.526520 -0.156902 4 1 0 4.206905 -0.016853 -1.333866 5 1 0 3.827276 1.766500 -1.258782 6 6 0 1.437847 1.534524 0.107275 7 1 0 1.732439 2.519056 -0.236468 8 1 0 0.451506 1.324699 -0.298237 9 6 0 1.348746 1.545923 1.657043 10 1 0 2.322456 1.790862 2.064637 11 1 0 1.088947 0.547764 1.999829 12 6 0 0.315077 2.532695 2.141185 13 6 0 0.579723 3.608821 2.851161 14 1 0 -0.700757 2.319610 1.853665 15 1 0 -0.192113 4.287782 3.160091 16 1 0 1.580556 3.854505 3.155629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316102 0.000000 3 H 1.077035 2.072855 0.000000 4 H 2.091816 1.073386 2.416446 0.000000 5 H 2.092294 1.074583 3.042279 1.824857 0.000000 6 C 1.508852 2.504597 2.199466 3.485878 2.762119 7 H 2.141453 2.638377 3.076322 3.709191 2.449451 8 H 2.135130 3.217864 2.522356 4.120111 3.537465 9 C 2.528629 3.545100 2.870855 4.422315 3.833249 10 H 2.768135 3.471192 3.214379 4.285884 3.648313 11 H 2.725610 3.892559 2.636368 4.599345 4.427450 12 C 3.863333 4.848638 4.247327 5.807107 4.947967 13 C 4.848689 5.642697 5.351951 6.619396 5.552691 14 H 4.247137 5.351673 4.507842 6.301155 5.522349 15 H 5.807131 6.619369 6.301376 7.620819 6.483733 16 H 4.948118 5.552822 5.522749 6.483879 5.375365 6 7 8 9 10 6 C 0.000000 7 H 1.083627 0.000000 8 H 1.086892 1.752454 0.000000 9 C 1.552369 2.163237 2.162661 0.000000 10 H 2.163217 2.484647 3.049743 1.083623 0.000000 11 H 2.162680 3.049770 2.508200 1.086884 1.752437 12 C 2.528586 2.768093 2.725554 1.508836 2.141436 13 C 3.545137 3.471282 3.892604 2.504569 2.638317 14 H 2.870516 3.213857 2.635952 2.199481 3.076345 15 H 4.422316 4.285896 4.599363 3.485856 3.709136 16 H 3.833424 3.648673 4.427625 2.762073 2.449348 11 12 13 14 15 11 H 0.000000 12 C 2.135135 0.000000 13 C 3.217785 1.316112 0.000000 14 H 2.522665 1.077029 2.072846 0.000000 15 H 4.120079 2.091827 1.073386 2.416437 0.000000 16 H 3.537243 2.092299 1.074582 3.042269 1.824857 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 1.929648 -0.346639 0.088665 2 6 0 2.821330 0.617473 0.001983 3 1 0 2.156880 -1.234357 0.654638 4 1 0 3.780116 0.547106 0.479411 5 1 0 2.630120 1.517595 -0.552948 6 6 0 0.558188 -0.308935 -0.539275 7 1 0 0.451750 0.574681 -1.157452 8 1 0 0.425994 -1.177448 -1.179231 9 6 0 -0.558194 -0.308666 0.539400 10 1 0 -0.451757 0.575277 1.157100 11 1 0 -0.426006 -1.176823 1.179829 12 6 0 -1.929618 -0.346677 -0.088562 13 6 0 -2.821365 0.617415 -0.002165 14 1 0 -2.156617 -1.234338 -0.654707 15 1 0 -3.780117 0.546887 -0.479635 16 1 0 -2.630303 1.517597 0.552718 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4153227 1.4220077 1.3774918 ********************************************************************** 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 -- -11.17262 -11.17239 -11.16818 -11.16797 -11.15763 Alpha occ. eigenvalues -- -11.15762 -1.09902 -1.05385 -0.97653 -0.86591 Alpha occ. eigenvalues -- -0.75996 -0.75535 -0.66086 -0.63384 -0.60301 Alpha occ. eigenvalues -- -0.59556 -0.54877 -0.51609 -0.50736 -0.48284 Alpha occ. eigenvalues -- -0.46332 -0.37325 -0.35181 Alpha virt. eigenvalues -- 0.18369 0.19669 0.27887 0.29810 0.30483 Alpha virt. eigenvalues -- 0.30701 0.33669 0.35885 0.36285 0.36851 Alpha virt. eigenvalues -- 0.38330 0.39352 0.43978 0.51374 0.52702 Alpha virt. eigenvalues -- 0.60498 0.60504 0.86232 0.89315 0.93991 Alpha virt. eigenvalues -- 0.95000 0.97506 0.99924 1.01452 1.02002 Alpha virt. eigenvalues -- 1.08619 1.10574 1.12083 1.12152 1.12709 Alpha virt. eigenvalues -- 1.16557 1.19382 1.28794 1.31663 1.34270 Alpha virt. eigenvalues -- 1.36630 1.38630 1.39102 1.41125 1.41353 Alpha virt. eigenvalues -- 1.45482 1.47148 1.62021 1.64191 1.73402 Alpha virt. eigenvalues -- 1.73435 1.79838 1.99837 2.14837 2.23386 Alpha virt. eigenvalues -- 2.53135 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.269471 0.545297 0.397885 -0.051328 -0.054733 0.272577 2 C 0.545297 5.194355 -0.040747 0.396082 0.399771 -0.079764 3 H 0.397885 -0.040747 0.460075 -0.002133 0.002314 -0.040299 4 H -0.051328 0.396082 -0.002133 0.466463 -0.021613 0.002631 5 H -0.054733 0.399771 0.002314 -0.021613 0.468198 -0.001870 6 C 0.272577 -0.079764 -0.040299 0.002631 -0.001870 5.464885 7 H -0.047384 0.001737 0.002134 0.000057 0.002200 0.389220 8 H -0.048115 0.000965 -0.000488 -0.000062 0.000058 0.385500 9 C -0.081844 0.000820 -0.000068 -0.000068 0.000055 0.233666 10 H 0.000412 0.000842 0.000191 -0.000009 0.000054 -0.042661 11 H 0.000340 0.000192 0.001576 0.000000 0.000004 -0.050088 12 C 0.004569 -0.000035 -0.000063 0.000001 -0.000002 -0.081852 13 C -0.000035 0.000000 0.000000 0.000000 0.000000 0.000821 14 H -0.000063 0.000000 0.000002 0.000000 0.000000 -0.000070 15 H 0.000001 0.000000 0.000000 0.000000 0.000000 -0.000068 16 H -0.000002 0.000000 0.000000 0.000000 0.000000 0.000055 7 8 9 10 11 12 1 C -0.047384 -0.048115 -0.081844 0.000412 0.000340 0.004569 2 C 0.001737 0.000965 0.000820 0.000842 0.000192 -0.000035 3 H 0.002134 -0.000488 -0.000068 0.000191 0.001576 -0.000063 4 H 0.000057 -0.000062 -0.000068 -0.000009 0.000000 0.000001 5 H 0.002200 0.000058 0.000055 0.000054 0.000004 -0.000002 6 C 0.389220 0.385500 0.233666 -0.042661 -0.050088 -0.081852 7 H 0.488035 -0.022515 -0.042660 -0.001120 0.003074 0.000412 8 H -0.022515 0.512187 -0.050093 0.003074 -0.000966 0.000339 9 C -0.042660 -0.050093 5.464882 0.389219 0.385499 0.272571 10 H -0.001120 0.003074 0.389219 0.488039 -0.022515 -0.047385 11 H 0.003074 -0.000966 0.385499 -0.022515 0.512176 -0.048116 12 C 0.000412 0.000339 0.272571 -0.047385 -0.048116 5.269491 13 C 0.000842 0.000192 -0.079769 0.001736 0.000964 0.545299 14 H 0.000191 0.001578 -0.040296 0.002134 -0.000487 0.397885 15 H -0.000009 0.000000 0.002631 0.000057 -0.000062 -0.051327 16 H 0.000054 0.000004 -0.001870 0.002200 0.000058 -0.054733 13 14 15 16 1 C -0.000035 -0.000063 0.000001 -0.000002 2 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000002 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000821 -0.000070 -0.000068 0.000055 7 H 0.000842 0.000191 -0.000009 0.000054 8 H 0.000192 0.001578 0.000000 0.000004 9 C -0.079769 -0.040296 0.002631 -0.001870 10 H 0.001736 0.002134 0.000057 0.002200 11 H 0.000964 -0.000487 -0.000062 0.000058 12 C 0.545299 0.397885 -0.051327 -0.054733 13 C 5.194358 -0.040748 0.396082 0.399770 14 H -0.040748 0.460073 -0.002133 0.002314 15 H 0.396082 -0.002133 0.466465 -0.021613 16 H 0.399770 0.002314 -0.021613 0.468199 Mulliken atomic charges: 1 1 C -0.207048 2 C -0.419514 3 H 0.219622 4 H 0.209979 5 H 0.205566 6 C -0.452684 7 H 0.225731 8 H 0.218343 9 C -0.452675 10 H 0.225731 11 H 0.218353 12 C -0.207053 13 C -0.419511 14 H 0.219620 15 H 0.209977 16 H 0.205564 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012574 2 C -0.003970 6 C -0.008610 9 C -0.008591 12 C 0.012567 13 C -0.003970 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 894.9602 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= -0.2021 Z= -0.0001 Tot= 0.2021 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.1943 YY= -37.1318 ZZ= -40.7034 XY= -0.0002 XZ= 1.8697 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1845 YY= 1.8780 ZZ= -1.6935 XY= -0.0002 XZ= 1.8697 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0018 YYY= -0.0821 ZZZ= -0.0001 XYY= 0.0007 XXY= 4.8104 XXZ= -0.0007 XZZ= -0.0004 YZZ= -0.7237 YYZ= -0.0002 XYZ= -5.0234 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -986.3359 YYYY= -120.6430 ZZZZ= -94.9167 XXXY= -0.0004 XXXZ= 41.5785 YYYX= -0.0025 YYYZ= 0.0011 ZZZX= 1.2350 ZZZY= -0.0017 XXYY= -185.2568 XXZZ= -198.7028 YYZZ= -33.6433 XXYZ= 0.0005 YYXZ= -1.9413 ZZXY= 0.0012 N-N= 2.132966341777D+02 E-N=-9.647740041694D+02 KE= 2.312830151156D+02 1|1|UNPC-CHWS-109|FOpt|RHF|3-21G|C6H10|LKB110|01-Feb-2013|0||# opt hf/ 3-21g geom=connectivity||anti_opt2_321G||0,1|C,2.4171859938,0.49509034 99,-0.379658033|C,3.5361868145,0.7600872288,-1.0197651594|H,2.15892889 31,-0.526519589,-0.1569022765|H,4.2069049997,-0.0168528031,-1.33386566 21|H,3.8272762495,1.7665001414,-1.2587818757|C,1.437846588,1.534524474 2,0.1072751806|H,1.7324390429,2.5190564155,-0.236468208|H,0.4515059459 ,1.3246994418,-0.2982371155|C,1.3487464256,1.545922571,1.6570431987|H, 2.3224560814,1.7908615197,2.0646368347|H,1.0889469364,0.5477644601,1.9 998290934|C,0.3150771384,2.53269452,2.1411854085|C,0.5797232658,3.6088 210854,2.8511613855|H,-0.7007566727,2.3196101596,1.8536653123|H,-0.192 1130817,4.2877819078,3.1600909706|H,1.5805557194,3.8545050569,3.155629 3259||Version=EM64W-G09RevC.01|State=1-A|HF=-231.6926024|RMSD=5.565e-0 09|RMSF=1.296e-005|Dipole=-0.0570517,-0.0552952,-0.0029524|Quadrupole= 1.0843169,1.0284791,-2.1127961,0.3345012,-0.2436469,0.4348421|PG=C01 [ X(C6H10)]||@ YOU CAN WIPE THE SLATE CLEAN, BUT YOU'LL STILL HAVE TO EAT A LITTLE CHALK DUST. Job cpu time: 0 days 0 hours 0 minutes 31.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 01 13:02:02 2013.