Entering Link 1 = C:\G09W\l1.exe PID= 1600. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, 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 B.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: IA32W-G09RevB.01 12-Aug-2010 14-Feb-2012 ****************************************** %mem=250MB %chk=H:\Computational\Module 3\Part 1\4test.chk -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -3.5695 -1.31396 -0.28371 H -2.95963 -2.15774 -0.53067 H -4.63581 -1.39697 -0.3154 C -2.99141 -0.14016 0.06923 H -3.60129 0.70362 0.31619 C -1.45673 -0.02069 0.11484 H -1.02579 -0.68388 -0.60584 H -1.17046 0.98542 -0.11028 C -0.95431 -0.3948 1.52168 H -1.24059 -1.40092 1.7468 H -1.38525 0.26838 2.24236 C 0.58037 -0.27534 1.56729 H 1.08021 0.43759 0.94536 C 1.29782 -1.07316 2.39513 H 0.79798 -1.78609 3.01706 H 2.36412 -0.99016 2.42682 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! R8 R(6,9) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.54 estimate D2E/DX2 ! ! R12 R(12,13) 1.07 estimate D2E/DX2 ! ! R13 R(12,14) 1.3552 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.0 estimate D2E/DX2 ! ! A5 A(1,4,6) 120.0 estimate D2E/DX2 ! ! A6 A(5,4,6) 120.0 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.4712 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.4712 estimate D2E/DX2 ! ! A9 A(4,6,9) 109.4712 estimate D2E/DX2 ! ! A10 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.4712 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.4712 estimate D2E/DX2 ! ! A15 A(6,9,12) 109.4712 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A19 A(9,12,13) 120.0 estimate D2E/DX2 ! ! A20 A(9,12,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A22 A(12,14,15) 120.0 estimate D2E/DX2 ! ! A23 A(12,14,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -179.9999 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.0001 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.0 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 180.0 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 30.0 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 150.0 estimate D2E/DX2 ! ! D7 D(1,4,6,9) -90.0 estimate D2E/DX2 ! ! D8 D(5,4,6,7) -150.0 estimate D2E/DX2 ! ! D9 D(5,4,6,8) -30.0 estimate D2E/DX2 ! ! D10 D(5,4,6,9) 90.0 estimate D2E/DX2 ! ! D11 D(4,6,9,10) 60.0 estimate D2E/DX2 ! ! D12 D(4,6,9,11) -60.0 estimate D2E/DX2 ! ! D13 D(4,6,9,12) 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) 30.0 estimate D2E/DX2 ! ! D21 D(6,9,12,14) -150.0 estimate D2E/DX2 ! ! D22 D(10,9,12,13) 150.0 estimate D2E/DX2 ! ! D23 D(10,9,12,14) -30.0 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(9,12,14,15) -0.0001 estimate D2E/DX2 ! ! D27 D(9,12,14,16) -179.9999 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 179.9999 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 0.0001 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 -3.569503 -1.313962 -0.283706 2 1 0 -2.959629 -2.157740 -0.530673 3 1 0 -4.635808 -1.396965 -0.315396 4 6 0 -2.991415 -0.140156 0.069225 5 1 0 -3.601290 0.703621 0.316192 6 6 0 -1.456733 -0.020694 0.114835 7 1 0 -1.025789 -0.683875 -0.605843 8 1 0 -1.170458 0.985422 -0.110279 9 6 0 -0.954311 -0.394802 1.521681 10 1 0 -1.240586 -1.400918 1.746796 11 1 0 -1.385255 0.268380 2.242360 12 6 0 0.580371 -0.275340 1.567292 13 1 0 1.080213 0.437585 0.945363 14 6 0 1.297820 -1.073163 2.395128 15 1 0 0.797977 -1.786087 3.017058 16 1 0 2.364125 -0.990159 2.426819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.853294 0.000000 4 C 1.355200 2.105120 2.105120 0.000000 5 H 2.105120 3.052261 2.425200 1.070000 0.000000 6 C 2.509019 2.691159 3.490808 1.540000 2.272510 7 H 2.640315 2.432624 3.691219 2.148263 3.067328 8 H 3.327561 3.641061 4.210284 2.148263 2.483995 9 C 3.308098 3.367700 4.234691 2.514809 3.109057 10 H 3.091012 2.952076 3.972428 2.732978 3.471114 11 H 3.695370 4.006796 4.458877 2.732978 2.968226 12 C 4.661157 4.525095 5.657834 3.875582 4.473243 13 H 5.118436 5.023416 6.134166 4.204707 4.731078 14 C 5.561023 5.278493 6.531442 4.967682 5.610723 15 H 5.494801 5.181131 6.386133 5.075264 5.731219 16 H 6.531442 6.200996 7.528897 5.912915 6.550558 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 H 2.708485 2.845902 2.545589 2.272510 3.067328 14 C 3.727598 3.815302 4.075197 2.509019 2.640315 15 H 4.077159 4.203142 4.619116 2.691159 2.432624 16 H 4.569911 4.558768 4.778395 3.490808 3.691219 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 H 2.790944 1.070000 0.000000 14 C 3.003658 1.355200 2.105120 0.000000 15 H 3.096368 2.105120 3.052261 1.070000 0.000000 16 H 3.959267 2.105120 2.425200 1.070000 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.664257 0.733299 -0.231144 2 1 0 2.240018 1.316540 -1.021555 3 1 0 3.621450 0.992584 0.170669 4 6 0 1.989248 -0.333796 0.261035 5 1 0 2.413487 -0.917037 1.051447 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 1 0 -2.018758 -1.306729 -0.556797 14 6 0 -2.890595 0.541812 -0.052490 15 1 0 -2.740372 1.502278 0.394544 16 1 0 -3.847789 0.282527 -0.454301 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5841495 1.4586865 1.3853682 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.7185233238 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.681659110 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 5.223814 0.400233 0.394131 0.527474 -0.039437 -0.091023 2 H 0.400233 0.462560 -0.018842 -0.054204 0.001972 -0.001889 3 H 0.394131 -0.018842 0.462772 -0.050365 -0.001320 0.002508 4 C 0.527474 -0.054204 -0.050365 5.291941 0.399552 0.283508 5 H -0.039437 0.001972 -0.001320 0.399552 0.444393 -0.030872 6 C -0.091023 -0.001889 0.002508 0.283508 -0.030872 5.457923 7 H -0.000174 0.001504 0.000046 -0.043122 0.001566 0.392051 8 H 0.002642 0.000056 -0.000053 -0.042491 -0.001246 0.387316 9 C -0.000113 0.000276 -0.000052 -0.089877 0.001058 0.232141 10 H 0.002509 0.000353 -0.000016 -0.000557 0.000080 -0.043245 11 H 0.000352 0.000004 -0.000002 0.000069 0.000381 -0.047074 12 C -0.000016 -0.000009 0.000001 0.005152 -0.000039 -0.080282 13 H 0.000000 0.000000 0.000000 -0.000005 0.000000 -0.002087 14 C -0.000001 0.000000 0.000000 -0.000083 0.000000 0.002976 15 H 0.000000 0.000000 0.000000 -0.000001 0.000000 0.000020 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000072 7 8 9 10 11 12 1 C -0.000174 0.002642 -0.000113 0.002509 0.000352 -0.000016 2 H 0.001504 0.000056 0.000276 0.000353 0.000004 -0.000009 3 H 0.000046 -0.000053 -0.000052 -0.000016 -0.000002 0.000001 4 C -0.043122 -0.042491 -0.089877 -0.000557 0.000069 0.005152 5 H 0.001566 -0.001246 0.001058 0.000080 0.000381 -0.000039 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 H 0.000551 0.001786 -0.032535 0.001706 0.001131 0.397852 14 C 0.000154 0.000056 -0.083557 -0.000200 -0.001319 0.538818 15 H 0.000008 0.000001 -0.001490 0.001569 0.000265 -0.054072 16 H -0.000003 0.000001 0.002622 0.000064 -0.000060 -0.051075 13 14 15 16 1 C 0.000000 -0.000001 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C -0.000005 -0.000083 -0.000001 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C -0.002087 0.002976 0.000020 -0.000072 7 H 0.000551 0.000154 0.000008 -0.000003 8 H 0.001786 0.000056 0.000001 0.000001 9 C -0.032535 -0.083557 -0.001490 0.002622 10 H 0.001706 -0.000200 0.001569 0.000064 11 H 0.001131 -0.001319 0.000265 -0.000060 12 C 0.397852 0.538818 -0.054072 -0.051075 13 H 0.447372 -0.038811 0.001982 -0.001310 14 C -0.038811 5.214032 0.400202 0.393769 15 H 0.001982 0.400202 0.462621 -0.018981 16 H -0.001310 0.393769 -0.018981 0.465504 Mulliken atomic charges: 1 1 C -0.420391 2 H 0.207987 3 H 0.211194 4 C -0.226991 5 H 0.223911 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 H 0.222369 14 C -0.426037 15 H 0.207875 16 H 0.209543 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.001211 4 C -0.003080 6 C -0.011462 9 C 0.028503 12 C -0.004132 14 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= -39.5690 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= -972.1107 YYYY= -134.5242 ZZZZ= -83.5425 XXXY= 11.2876 XXXZ= 38.3795 YYYX= -1.4517 YYYZ= 0.2450 ZZZX= 0.6650 ZZZY= -2.4101 XXYY= -186.1816 XXZZ= -193.0819 YYZZ= -37.0766 XXYZ= 0.2746 YYXZ= -0.9341 ZZXY= 0.5779 N-N= 2.127185233238D+02 E-N=-9.635235414396D+02 KE= 2.311249775182D+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 0.016324963 0.049829953 0.015170576 2 1 -0.002445285 -0.004072871 -0.002500817 3 1 -0.001586444 -0.005648191 -0.000441219 4 6 -0.002468650 -0.049505534 -0.021571980 5 1 0.001230090 0.003711063 0.002332558 6 6 -0.030826210 -0.000594239 0.012443596 7 1 0.003914193 -0.004483187 -0.006872353 8 1 0.004822585 0.009006062 -0.003484688 9 6 0.027636402 0.012270387 -0.017094410 10 1 -0.003023559 -0.006912263 0.003485374 11 1 -0.005565046 0.005891807 0.007650431 12 6 0.009816061 -0.041332023 0.042659683 13 1 -0.001985783 0.003773061 -0.002351366 14 6 -0.021395966 0.034707664 -0.036117681 15 1 0.003223922 -0.003173162 0.002624497 16 1 0.002328727 -0.003468527 0.004067801 ------------------------------------------------------------------- Cartesian Forces: Max 0.049829953 RMS 0.017892630 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.043168880 RMS 0.008919749 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=-1.41967232D-02 EMin= 2.36824117D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05276590 RMS(Int)= 0.00149455 Iteration 2 RMS(Cart)= 0.00205170 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 2.02201 0.00240 0.00000 0.00620 0.00620 2.02820 R2 2.02201 0.00203 0.00000 0.00526 0.00526 2.02726 R3 2.56096 -0.04317 0.00000 -0.07799 -0.07799 2.48296 R4 2.02201 0.00276 0.00000 0.00715 0.00715 2.02916 R5 2.91018 -0.01037 0.00000 -0.03463 -0.03463 2.87555 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 2.02201 0.00295 0.00000 0.00764 0.00764 2.02965 R13 2.56096 -0.04289 0.00000 -0.07748 -0.07748 2.48348 R14 2.02201 0.00213 0.00000 0.00552 0.00552 2.02753 R15 2.02201 0.00217 0.00000 0.00562 0.00562 2.02763 A1 2.09440 -0.00676 0.00000 -0.03883 -0.03883 2.05556 A2 2.09440 0.00263 0.00000 0.01511 0.01511 2.10950 A3 2.09440 0.00413 0.00000 0.02373 0.02373 2.11812 A4 2.09440 -0.00297 0.00000 -0.00758 -0.00777 2.08663 A5 2.09440 0.01286 0.00000 0.05491 0.05474 2.14913 A6 2.09440 -0.00989 0.00000 -0.04732 -0.04748 2.04691 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 -0.01145 0.00000 -0.05446 -0.05446 2.03994 A20 2.09440 0.01536 0.00000 0.06559 0.06559 2.15998 A21 2.09440 -0.00391 0.00000 -0.01113 -0.01113 2.08326 A22 2.09440 0.00276 0.00000 0.01586 0.01585 2.11025 A23 2.09440 0.00408 0.00000 0.02339 0.02339 2.11779 A24 2.09440 -0.00684 0.00000 -0.03925 -0.03925 2.05515 D1 -3.14159 -0.00061 0.00000 -0.00856 -0.00834 3.13325 D2 0.00000 -0.00153 0.00000 -0.04355 -0.04377 -0.04377 D3 0.00000 -0.00059 0.00000 -0.00807 -0.00784 -0.00785 D4 3.14159 -0.00151 0.00000 -0.04306 -0.04328 3.09831 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 0.52360 0.00103 0.00000 0.05273 0.05277 0.57637 D21 -2.61799 0.00093 0.00000 0.04930 0.04938 -2.56861 D22 2.61799 0.00228 0.00000 0.06480 0.06476 2.68276 D23 -0.52360 0.00219 0.00000 0.06137 0.06137 -0.46223 D24 -1.57080 -0.00080 0.00000 0.03082 0.03076 -1.54003 D25 1.57080 -0.00089 0.00000 0.02740 0.02737 1.59817 D26 0.00000 0.00049 0.00000 0.01264 0.01267 0.01267 D27 -3.14159 0.00039 0.00000 0.01023 0.01025 -3.13134 D28 3.14159 0.00040 0.00000 0.00922 0.00919 -3.13240 D29 0.00000 0.00030 0.00000 0.00680 0.00678 0.00678 Item Value Threshold Converged? Maximum Force 0.043169 0.000450 NO RMS Force 0.008920 0.000300 NO Maximum Displacement 0.169852 0.001800 NO RMS Displacement 0.052517 0.001200 NO Predicted change in Energy=-7.623848D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.603166 -1.281939 -0.307394 2 1 0 -3.049510 -2.153456 -0.600400 3 1 0 -4.674016 -1.346297 -0.308223 4 6 0 -2.984915 -0.175595 0.039270 5 1 0 -3.559832 0.686318 0.321383 6 6 0 -1.469488 -0.056010 0.107633 7 1 0 -1.029484 -0.729973 -0.615931 8 1 0 -1.172134 0.956182 -0.143155 9 6 0 -0.935755 -0.395408 1.526607 10 1 0 -1.230629 -1.404715 1.777470 11 1 0 -1.386928 0.280051 2.246115 12 6 0 0.582634 -0.287227 1.620862 13 1 0 1.054636 0.462735 1.013952 14 6 0 1.322377 -1.049033 2.395169 15 1 0 0.877744 -1.811406 3.005291 16 1 0 2.388199 -0.933078 2.438205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073279 0.000000 3 H 1.072782 1.837360 0.000000 4 C 1.313928 2.079731 2.084312 0.000000 5 H 2.066706 3.028932 2.401944 1.073784 0.000000 6 C 2.495542 2.719753 3.479479 1.521674 2.228515 7 H 2.650226 2.471245 3.709063 2.135494 3.047475 8 H 3.308485 3.661074 4.194262 2.144848 2.447391 9 C 3.356274 3.476040 4.271462 2.541563 3.083581 10 H 3.160801 3.085969 4.026219 2.758549 3.452216 11 H 3.724504 4.097411 4.469295 2.762487 2.931067 12 C 4.714716 4.648579 5.698716 3.904011 4.449322 13 H 5.146354 5.127826 6.151276 4.204217 4.671505 14 C 5.623083 5.413555 6.584332 4.986574 5.581039 15 H 5.597568 5.342408 6.482109 5.137440 5.756220 16 H 6.599733 6.347529 7.588708 5.932876 6.517856 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 H 2.731614 2.902176 2.557517 2.227303 3.048403 14 C 3.743451 3.834028 4.084919 2.506150 2.650642 15 H 4.121569 4.233232 4.666289 2.735020 2.473495 16 H 4.591575 4.587979 4.786303 3.488377 3.708764 11 12 13 14 15 11 H 0.000000 12 C 2.142877 0.000000 13 H 2.740955 1.074043 0.000000 14 C 3.021427 1.314199 2.065160 0.000000 15 H 3.174788 2.080109 3.027943 1.072921 0.000000 16 H 3.969907 2.084523 2.398995 1.072974 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 -2.707760 -0.695404 -0.206346 2 1 0 -2.360581 -1.297727 -1.024027 3 1 0 -3.652142 -0.948410 0.235234 4 6 0 -1.996066 0.317200 0.234712 5 1 0 -2.367157 0.910560 1.049100 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 0.512048 -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 1 0 2.026470 1.302650 -0.488842 14 6 0 2.910843 -0.516230 -0.071168 15 1 0 2.805111 -1.508813 0.322226 16 1 0 3.870873 -0.231070 -0.456264 --------------------------------------------------------------------- Rotational constants (GHZ): 12.2416304 1.4293756 1.3651042 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0360073837 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.689340161 A.U. after 13 cycles Convg = 0.5074D-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 -0.001088752 0.000910636 -0.000470256 2 1 -0.001884360 -0.002384227 -0.000673892 3 1 -0.000099662 -0.002159628 -0.001173720 4 6 0.006423724 0.000174263 0.002077132 5 1 0.000833939 0.001854351 0.001783680 6 6 -0.005374908 0.000980099 0.001939661 7 1 0.002341806 -0.000309809 0.000062637 8 1 0.001018026 -0.000000836 -0.001420995 9 6 0.006477446 0.001751432 -0.003652599 10 1 -0.002401803 -0.000488642 0.001805449 11 1 -0.001297733 0.000369283 0.000025954 12 6 -0.006635819 -0.000408191 -0.001307377 13 1 -0.000890088 0.002765879 -0.000741187 14 6 0.000253505 0.000135188 -0.001556667 15 1 0.002179727 -0.001760097 0.001637276 16 1 0.000144951 -0.001429701 0.001664905 ------------------------------------------------------------------- Cartesian Forces: Max 0.006635819 RMS 0.002306613 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005116609 RMS 0.001810477 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=-2.34616142D-03 EMin= 2.34265146D-03 Quartic linear search produced a step of 0.06143. Iteration 1 RMS(Cart)= 0.09123459 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 2.02820 0.00115 0.00038 0.00337 0.00375 2.03196 R2 2.02726 0.00023 0.00032 0.00078 0.00111 2.02837 R3 2.48296 0.00512 -0.00479 0.00772 0.00293 2.48589 R4 2.02916 0.00151 0.00044 0.00441 0.00485 2.03401 R5 2.87555 -0.00411 -0.00213 -0.01584 -0.01797 2.85758 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 2.02965 0.00196 0.00047 0.00568 0.00615 2.03579 R13 2.48348 0.00425 -0.00476 0.00606 0.00130 2.48478 R14 2.02753 0.00128 0.00034 0.00372 0.00406 2.03158 R15 2.02763 0.00006 0.00035 0.00031 0.00065 2.02828 A1 2.05556 -0.00358 -0.00239 -0.02392 -0.02633 2.02923 A2 2.10950 0.00228 0.00093 0.01505 0.01596 2.12546 A3 2.11812 0.00130 0.00146 0.00887 0.01031 2.12843 A4 2.08663 0.00035 -0.00048 0.00510 0.00458 2.09121 A5 2.14913 0.00329 0.00336 0.01692 0.02024 2.16937 A6 2.04691 -0.00363 -0.00292 -0.02150 -0.02446 2.02245 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 1.89753 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 2.03994 -0.00309 -0.00335 -0.01903 -0.02240 2.01754 A20 2.15998 0.00250 0.00403 0.01332 0.01732 2.17730 A21 2.08326 0.00060 -0.00068 0.00568 0.00497 2.08823 A22 2.11025 0.00255 0.00097 0.01679 0.01777 2.12801 A23 2.11779 0.00093 0.00144 0.00652 0.00796 2.12575 A24 2.05515 -0.00349 -0.00241 -0.02331 -0.02572 2.02942 D1 3.13325 -0.00003 -0.00051 -0.00623 -0.00680 3.12645 D2 -0.04377 0.00014 -0.00269 0.01111 0.00848 -0.03529 D3 -0.00785 0.00031 -0.00048 0.00592 0.00538 -0.00246 D4 3.09831 0.00048 -0.00266 0.02327 0.02067 3.11898 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 0.57637 0.00067 0.00324 0.16181 0.16500 0.74137 D21 -2.56861 0.00049 0.00303 0.14879 0.15184 -2.41677 D22 2.68276 0.00080 0.00398 0.17321 0.17715 2.85991 D23 -0.46223 0.00061 0.00377 0.16018 0.16400 -0.29823 D24 -1.54003 0.00119 0.00189 0.17197 0.17383 -1.36621 D25 1.59817 0.00100 0.00168 0.15894 0.16067 1.75884 D26 0.01267 0.00024 0.00078 0.01139 0.01222 0.02489 D27 -3.13134 0.00035 0.00063 0.01547 0.01615 -3.11518 D28 -3.13240 0.00004 0.00056 -0.00199 -0.00148 -3.13388 D29 0.00678 0.00015 0.00042 0.00210 0.00246 0.00924 Item Value Threshold Converged? Maximum Force 0.005117 0.000450 NO RMS Force 0.001810 0.000300 NO Maximum Displacement 0.240779 0.001800 NO RMS Displacement 0.091765 0.001200 NO Predicted change in Energy=-1.602978D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.630957 -1.266968 -0.353869 2 1 0 -3.129689 -2.146647 -0.715935 3 1 0 -4.703938 -1.294847 -0.360943 4 6 0 -2.964749 -0.211267 0.061030 5 1 0 -3.498946 0.657897 0.404129 6 6 0 -1.456217 -0.124725 0.120071 7 1 0 -1.013661 -0.857388 -0.546715 8 1 0 -1.130044 0.858941 -0.206353 9 6 0 -0.939505 -0.364833 1.560655 10 1 0 -1.255100 -1.349573 1.886642 11 1 0 -1.402086 0.363083 2.223278 12 6 0 0.566931 -0.245267 1.657067 13 1 0 1.004424 0.575429 1.113355 14 6 0 1.339182 -1.047238 2.356637 15 1 0 0.942529 -1.881194 2.907051 16 1 0 2.401557 -0.904256 2.410753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075265 0.000000 3 H 1.073367 1.824786 0.000000 4 C 1.315477 2.092027 2.092125 0.000000 5 H 2.072944 3.042427 2.418791 1.076350 0.000000 6 C 2.501766 2.754557 3.485434 1.512166 2.205885 7 H 2.656159 2.483626 3.720756 2.143262 3.062162 8 H 3.285698 3.645794 4.175574 2.140790 2.454548 9 C 3.423911 3.626932 4.327635 2.524693 2.989025 10 H 3.266712 3.304969 4.116931 2.747999 3.355984 11 H 3.777118 4.233477 4.508787 2.728939 2.791602 12 C 4.765501 4.786584 5.740736 3.875726 4.349358 13 H 5.199416 5.277015 6.185215 4.180983 4.559622 14 C 5.665457 5.533553 6.630675 4.948988 5.488830 15 H 5.650455 5.457055 6.550281 5.114227 5.695464 16 H 6.645744 6.474133 7.636945 5.899040 6.425169 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 2.159715 3.051767 2.494592 1.087617 1.751605 12 C 2.543623 2.780219 2.751606 1.514246 2.142893 13 H 2.744373 2.980179 2.525463 2.205228 3.067418 14 C 3.696960 3.741840 4.037265 2.508321 2.653789 15 H 4.075098 4.099190 4.636506 2.766620 2.480610 16 H 4.553824 4.518023 4.736065 3.489461 3.720771 11 12 13 14 15 11 H 0.000000 12 C 2.137221 0.000000 13 H 2.658630 1.077295 0.000000 14 C 3.085666 1.314887 2.071439 0.000000 15 H 3.316858 2.092795 3.042396 1.075068 0.000000 16 H 4.013601 2.090015 2.413439 1.073319 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 2.762527 0.657539 -0.164501 2 1 0 2.503514 1.319913 -0.970955 3 1 0 3.711605 0.830499 0.306086 4 6 0 1.965642 -0.318431 0.213569 5 1 0 2.262773 -0.971660 1.015775 6 6 0 0.607480 -0.592576 -0.392141 7 1 0 0.542357 -0.148115 -1.379799 8 1 0 0.461632 -1.663713 -0.501379 9 6 0 -0.525775 -0.027083 0.499979 10 1 0 -0.389025 1.043485 0.603728 11 1 0 -0.440978 -0.465450 1.491722 12 6 0 -1.900189 -0.321653 -0.063185 13 1 0 -2.039261 -1.315301 -0.455469 14 6 0 -2.900919 0.531053 -0.082129 15 1 0 -2.800826 1.533533 0.293086 16 1 0 -3.864392 0.263718 -0.472340 --------------------------------------------------------------------- Rotational constants (GHZ): 12.5736377 1.4172055 1.3646394 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.1136086132 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.691186203 A.U. after 13 cycles Convg = 0.2674D-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 -0.000531134 -0.000522010 -0.001448316 2 1 -0.000108879 0.000169846 0.000341562 3 1 -0.000008862 -0.000033560 0.000285927 4 6 0.001534838 0.001115003 -0.000655606 5 1 -0.000072457 -0.000421678 0.001233662 6 6 -0.000064036 -0.000636305 -0.000990339 7 1 -0.000170983 0.000105988 0.000874308 8 1 -0.000365618 -0.000449102 -0.000646246 9 6 0.001187363 -0.000823916 0.000658612 10 1 -0.000079495 0.000728505 0.000629972 11 1 0.000200910 0.000224170 -0.000441785 12 6 -0.002626619 0.001690887 -0.000508582 13 1 -0.000079565 0.000490778 0.000904843 14 6 0.001010002 -0.001765746 0.000104462 15 1 0.000051195 0.000335209 -0.000084799 16 1 0.000123340 -0.000208069 -0.000257675 ------------------------------------------------------------------- Cartesian Forces: Max 0.002626619 RMS 0.000800974 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001568475 RMS 0.000469209 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=-1.22186272D-03 EMin= 1.39882907D-03 Quartic linear search produced a step of 0.77854. Iteration 1 RMS(Cart)= 0.11164421 RMS(Int)= 0.02916989 Iteration 2 RMS(Cart)= 0.04356153 RMS(Int)= 0.00087279 Iteration 3 RMS(Cart)= 0.00124362 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 2.03196 -0.00030 0.00292 -0.00265 0.00027 2.03223 R2 2.02837 0.00001 0.00086 -0.00030 0.00056 2.02893 R3 2.48589 0.00090 0.00228 -0.00055 0.00173 2.48762 R4 2.03401 0.00009 0.00378 -0.00146 0.00231 2.03632 R5 2.85758 -0.00082 -0.01399 0.00221 -0.01178 2.84580 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 2.03579 -0.00012 0.00478 -0.00282 0.00196 2.03775 R13 2.48478 0.00157 0.00101 0.00204 0.00305 2.48782 R14 2.03158 -0.00032 0.00316 -0.00286 0.00029 2.03188 R15 2.02828 0.00008 0.00051 0.00020 0.00071 2.02899 A1 2.02923 0.00007 -0.02050 0.01089 -0.00968 2.01955 A2 2.12546 0.00001 0.01243 -0.00618 0.00617 2.13163 A3 2.12843 -0.00008 0.00802 -0.00441 0.00354 2.13197 A4 2.09121 -0.00023 0.00356 -0.00398 -0.00057 2.09063 A5 2.16937 0.00043 0.01576 -0.00427 0.01133 2.18070 A6 2.02245 -0.00020 -0.01905 0.00755 -0.01165 2.01080 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 1.89753 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 2.01754 0.00001 -0.01744 0.00851 -0.00904 2.00849 A20 2.17730 0.00013 0.01348 -0.00467 0.00871 2.18601 A21 2.08823 -0.00014 0.00387 -0.00334 0.00042 2.08865 A22 2.12801 -0.00009 0.01383 -0.00794 0.00588 2.13389 A23 2.12575 0.00007 0.00620 -0.00212 0.00406 2.12981 A24 2.02942 0.00002 -0.02003 0.01008 -0.00996 2.01946 D1 3.12645 0.00038 -0.00529 0.03299 0.02768 -3.12905 D2 -0.03529 0.00006 0.00660 -0.01062 -0.00401 -0.03930 D3 -0.00246 -0.00008 0.00419 0.00241 0.00660 0.00413 D4 3.11898 -0.00040 0.01609 -0.04120 -0.02510 3.09388 D5 0.37001 -0.00034 -0.11566 -0.08765 -0.20331 0.16670 D6 2.43795 -0.00047 -0.11570 -0.09025 -0.20594 2.23200 D7 -1.74671 -0.00033 -0.11836 -0.08887 -0.20723 -1.95394 D8 -2.79101 -0.00065 -0.10379 -0.12982 -0.23361 -3.02463 D9 -0.72308 -0.00078 -0.10383 -0.13242 -0.23625 -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 0.74137 0.00061 0.12846 0.14866 0.27711 1.01848 D21 -2.41677 0.00086 0.11822 0.18387 0.30209 -2.11468 D22 2.85991 0.00058 0.13792 0.14544 0.28336 -3.13991 D23 -0.29823 0.00084 0.12768 0.18065 0.30834 0.01011 D24 -1.36621 0.00055 0.13533 0.14530 0.28063 -1.08558 D25 1.75884 0.00081 0.12509 0.18051 0.30561 2.06444 D26 0.02489 -0.00024 0.00952 -0.02643 -0.01691 0.00798 D27 -3.11518 -0.00043 0.01258 -0.03870 -0.02611 -3.14129 D28 -3.13388 0.00003 -0.00115 0.01021 0.00905 -3.12483 D29 0.00924 -0.00016 0.00191 -0.00206 -0.00015 0.00909 Item Value Threshold Converged? Maximum Force 0.001568 0.000450 NO RMS Force 0.000469 0.000300 NO Maximum Displacement 0.422640 0.001800 NO RMS Displacement 0.145090 0.001200 NO Predicted change in Energy=-1.482934D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.643123 -1.254496 -0.423063 2 1 0 -3.179622 -2.124557 -0.852789 3 1 0 -4.716773 -1.253459 -0.417500 4 6 0 -2.939026 -0.258832 0.072704 5 1 0 -3.442898 0.589998 0.504869 6 6 0 -1.435606 -0.220420 0.150754 7 1 0 -1.001425 -1.044603 -0.405177 8 1 0 -1.071227 0.701376 -0.295348 9 6 0 -0.953095 -0.286917 1.622282 10 1 0 -1.293402 -1.217772 2.063079 11 1 0 -1.420152 0.522002 2.181057 12 6 0 0.543871 -0.164899 1.729703 13 1 0 0.959837 0.738691 1.313410 14 6 0 1.342426 -1.061308 2.270010 15 1 0 0.974239 -1.983075 2.683399 16 1 0 2.405708 -0.920583 2.319460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075409 0.000000 3 H 1.073665 1.819649 0.000000 4 C 1.316391 2.096510 2.095225 0.000000 5 H 2.074441 3.046532 2.423191 1.077574 0.000000 6 C 2.504338 2.770275 3.486566 1.505934 2.193490 7 H 2.650084 2.472084 3.721234 2.144785 3.075857 8 H 3.233634 3.569589 4.138394 2.132166 2.505509 9 C 3.515095 3.802672 4.388643 2.519107 2.866480 10 H 3.421028 3.589201 4.227767 2.754857 3.211913 11 H 3.857329 4.393658 4.557683 2.713270 2.627876 12 C 4.832447 4.936995 5.785311 3.858114 4.238445 13 H 5.308047 5.479573 6.260081 4.211357 4.478831 14 C 5.669714 5.597436 6.631254 4.878827 5.361144 15 H 5.612572 5.457032 6.521927 5.010228 5.556779 16 H 6.649909 6.535184 7.637506 5.835410 6.307201 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 2.491491 3.048716 1.084713 0.000000 11 H 2.161842 3.052571 2.507291 1.088449 1.748371 12 C 2.532684 2.778404 2.731265 1.505768 2.143655 13 H 2.830160 3.159149 2.591277 2.192392 3.076823 14 C 3.593856 3.556760 3.938761 2.507718 2.648564 15 H 3.915175 3.784611 4.501460 2.778046 2.472384 16 H 4.466453 4.364354 4.642957 3.488431 3.719875 11 12 13 14 15 11 H 0.000000 12 C 2.129070 0.000000 13 H 2.542462 1.078333 0.000000 14 C 3.185376 1.316499 2.073995 0.000000 15 H 3.501552 2.097741 3.047144 1.075224 0.000000 16 H 4.091138 2.094113 2.419890 1.073694 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 2.816782 0.619740 -0.044125 2 1 0 2.637145 1.452116 -0.700924 3 1 0 3.759023 0.627383 0.470540 4 6 0 1.933975 -0.342008 0.124923 5 1 0 2.148586 -1.152720 0.801572 6 6 0 0.572753 -0.386128 -0.517702 7 1 0 0.477440 0.391407 -1.268171 8 1 0 0.437433 -1.341114 -1.018878 9 6 0 -0.547474 -0.214919 0.539848 10 1 0 -0.430567 0.748525 1.024320 11 1 0 -0.424143 -0.976769 1.307374 12 6 0 -1.919301 -0.340197 -0.068206 13 1 0 -2.113636 -1.275224 -0.568966 14 6 0 -2.852833 0.587471 -0.034729 15 1 0 -2.698657 1.540043 0.439553 16 1 0 -3.816033 0.442597 -0.486476 --------------------------------------------------------------------- Rotational constants (GHZ): 12.6266539 1.4145444 1.3726439 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.2679421225 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.692404598 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 -0.000351529 -0.001129193 -0.000292503 2 1 0.000794186 0.000878545 0.000308696 3 1 0.000117203 0.001274871 -0.000264061 4 6 -0.001882302 -0.001393854 0.001813035 5 1 -0.000312792 -0.000234601 -0.000808103 6 6 0.002199752 0.000519742 -0.002328411 7 1 -0.000826372 0.000091804 0.000683259 8 1 0.000177471 0.000100532 0.000071798 9 6 -0.002454707 -0.000894542 0.002568063 10 1 0.000910841 0.000173952 -0.000359115 11 1 0.000244710 -0.000022930 -0.000929818 12 6 0.002079526 0.000639939 -0.000575383 13 1 0.000218934 -0.000488130 0.001073404 14 6 0.000383067 -0.001286249 -0.000579936 15 1 -0.001096477 0.000998725 0.000145153 16 1 -0.000201511 0.000771387 -0.000526078 ------------------------------------------------------------------- Cartesian Forces: Max 0.002568063 RMS 0.001051921 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001608679 RMS 0.000638385 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=-7.98498073D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.10396 -0.10396 Iteration 1 RMS(Cart)= 0.06085817 RMS(Int)= 0.00133821 Iteration 2 RMS(Cart)= 0.00199250 RMS(Int)= 0.00012038 Iteration 3 RMS(Cart)= 0.00000135 RMS(Int)= 0.00012038 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012038 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03223 -0.00049 0.00003 -0.00129 -0.00126 2.03097 R2 2.02893 -0.00012 0.00006 -0.00030 -0.00024 2.02870 R3 2.48762 -0.00098 0.00018 -0.00166 -0.00148 2.48613 R4 2.03632 -0.00036 0.00024 -0.00082 -0.00058 2.03574 R5 2.84580 0.00161 -0.00122 0.00523 0.00400 2.84981 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 2.03775 -0.00074 0.00020 -0.00188 -0.00168 2.03608 R13 2.48782 -0.00128 0.00032 -0.00233 -0.00201 2.48581 R14 2.03188 -0.00042 0.00003 -0.00107 -0.00104 2.03084 R15 2.02899 -0.00012 0.00007 -0.00033 -0.00026 2.02873 A1 2.01955 0.00145 -0.00101 0.00863 0.00749 2.02705 A2 2.13163 -0.00082 0.00064 -0.00471 -0.00420 2.12743 A3 2.13197 -0.00063 0.00037 -0.00370 -0.00346 2.12851 A4 2.09063 -0.00031 -0.00006 -0.00124 -0.00185 2.08878 A5 2.18070 -0.00049 0.00118 -0.00078 -0.00015 2.18055 A6 2.01080 0.00084 -0.00121 0.00476 0.00300 2.01380 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 2.00849 0.00127 -0.00094 0.00635 0.00540 2.01390 A20 2.18601 -0.00126 0.00091 -0.00541 -0.00451 2.18149 A21 2.08865 -0.00001 0.00004 -0.00093 -0.00090 2.08776 A22 2.13389 -0.00106 0.00061 -0.00632 -0.00576 2.12813 A23 2.12981 -0.00042 0.00042 -0.00245 -0.00208 2.12773 A24 2.01946 0.00149 -0.00104 0.00889 0.00780 2.02726 D1 -3.12905 -0.00049 0.00288 -0.03785 -0.03492 3.11922 D2 -0.03930 0.00030 -0.00042 0.02947 0.02900 -0.01030 D3 0.00413 0.00029 0.00069 -0.00517 -0.00444 -0.00030 D4 3.09388 0.00109 -0.00261 0.06215 0.05949 -3.12982 D5 0.16670 -0.00053 -0.02114 -0.07407 -0.09523 0.07147 D6 2.23200 -0.00045 -0.02141 -0.07175 -0.09320 2.13881 D7 -1.95394 -0.00033 -0.02154 -0.06643 -0.08800 -2.04194 D8 -3.02463 0.00021 -0.02429 -0.00964 -0.03388 -3.05851 D9 -0.95932 0.00029 -0.02456 -0.00732 -0.03185 -0.99117 D10 1.13792 0.00040 -0.02469 -0.00200 -0.02665 1.11126 D11 1.06116 0.00009 0.00222 0.00275 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 0.00166 0.00398 1.13796 D19 -0.97490 -0.00012 0.00286 0.00056 0.00342 -0.97148 D20 1.01848 0.00017 0.02881 0.09527 0.12407 1.14255 D21 -2.11468 0.00016 0.03140 0.09337 0.12476 -1.98992 D22 -3.13991 -0.00005 0.02946 0.08834 0.11781 -3.02210 D23 0.01011 -0.00006 0.03205 0.08645 0.11851 0.12862 D24 -1.08558 0.00046 0.02917 0.09726 0.12644 -0.95914 D25 2.06444 0.00045 0.03177 0.09536 0.12713 2.19157 D26 0.00798 -0.00058 -0.00176 -0.02269 -0.02445 -0.01648 D27 -3.14129 -0.00009 -0.00271 -0.00233 -0.00504 3.13685 D28 -3.12483 -0.00059 0.00094 -0.02470 -0.02376 3.13460 D29 0.00909 -0.00010 -0.00002 -0.00434 -0.00435 0.00474 Item Value Threshold Converged? Maximum Force 0.001609 0.000450 NO RMS Force 0.000638 0.000300 NO Maximum Displacement 0.190277 0.001800 NO RMS Displacement 0.060915 0.001200 NO Predicted change in Energy=-2.310701D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.641988 -1.261160 -0.441546 2 1 0 -3.174043 -2.124060 -0.879159 3 1 0 -4.714189 -1.231029 -0.485863 4 6 0 -2.939657 -0.286926 0.095500 5 1 0 -3.444962 0.571476 0.505767 6 6 0 -1.434389 -0.252700 0.180460 7 1 0 -1.007927 -1.109927 -0.327253 8 1 0 -1.057966 0.641021 -0.311203 9 6 0 -0.956712 -0.250645 1.656665 10 1 0 -1.298747 -1.158908 2.139481 11 1 0 -1.418946 0.588135 2.172300 12 6 0 0.542905 -0.135951 1.753436 13 1 0 0.958837 0.793345 1.400872 14 6 0 1.342753 -1.072241 2.216002 15 1 0 0.967593 -2.010167 2.582709 16 1 0 2.407168 -0.939115 2.258685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074743 0.000000 3 H 1.073540 1.823249 0.000000 4 C 1.315606 2.092835 2.092434 0.000000 5 H 2.072384 3.042586 2.417291 1.077268 0.000000 6 C 2.505470 2.766077 3.486862 1.508053 2.197156 7 H 2.640874 2.454613 3.711631 2.141876 3.075740 8 H 3.211301 3.527893 4.111332 2.137114 2.523891 9 C 3.554482 3.854432 4.435112 2.524010 2.862139 10 H 3.487540 3.682450 4.308466 2.762390 3.204604 11 H 3.897948 4.443846 4.608017 2.718711 2.623423 12 C 4.857712 4.969792 5.818135 3.860023 4.237948 13 H 5.364987 5.548918 6.311980 4.250793 4.499320 14 C 5.652070 5.575642 6.634142 4.842756 5.343119 15 H 5.563755 5.399135 6.504295 4.941900 5.518081 16 H 6.632289 6.511534 7.637506 5.804590 6.293015 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 H 2.882906 3.236823 2.649887 2.196514 3.074658 14 C 3.539434 3.463417 3.884004 2.505078 2.644029 15 H 3.824789 3.630563 4.416607 2.767024 2.461177 16 H 4.421283 4.287088 4.594378 3.485987 3.714341 11 12 13 14 15 11 H 0.000000 12 C 2.132746 0.000000 13 H 2.508199 1.077447 0.000000 14 C 3.222691 1.315433 2.071772 0.000000 15 H 3.551785 2.093022 3.042449 1.074674 0.000000 16 H 4.120571 2.091848 2.415558 1.073557 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 -2.830555 0.607538 -0.015115 2 1 0 -2.654807 1.519592 0.525573 3 1 0 -3.795215 0.509184 -0.475817 4 6 0 -1.924270 -0.343387 -0.087275 5 1 0 -2.145989 -1.252084 -0.621706 6 6 0 -0.556571 -0.282685 0.545131 7 1 0 -0.450226 0.624398 1.128545 8 1 0 -0.425273 -1.124756 1.220290 9 6 0 0.560367 -0.325130 -0.530977 10 1 0 0.454690 0.534125 -1.183322 11 1 0 0.425586 -1.216564 -1.139477 12 6 0 1.931479 -0.345572 0.094325 13 1 0 2.164418 -1.227268 0.668122 14 6 0 2.821500 0.617662 -0.007686 15 1 0 2.630855 1.509951 -0.575488 16 1 0 3.784261 0.552873 0.462865 --------------------------------------------------------------------- Rotational constants (GHZ): 12.5202699 1.4192852 1.3757240 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.3088641103 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.692532100 A.U. after 13 cycles Convg = 0.5653D-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 -0.000304249 -0.000461648 -0.001333483 2 1 0.000200216 -0.000137697 0.000650393 3 1 0.000060548 -0.000076695 0.000839774 4 6 -0.000149937 0.002220112 -0.002386896 5 1 -0.000128729 -0.000599995 0.000829204 6 6 0.000525288 -0.000845434 0.000745995 7 1 -0.000119698 -0.000046496 0.000045088 8 1 -0.000602826 -0.000024555 0.000160933 9 6 -0.000782550 -0.000117440 0.000993970 10 1 0.000276476 -0.000024431 -0.000262780 11 1 0.000224088 -0.000329733 -0.000317297 12 6 0.000535156 0.001525151 -0.000009573 13 1 0.000064397 -0.000374015 -0.000274472 14 6 0.000578804 -0.000786426 0.001017870 15 1 -0.000286215 0.000020452 -0.000246770 16 1 -0.000090769 0.000058850 -0.000451956 ------------------------------------------------------------------- Cartesian Forces: Max 0.002386896 RMS 0.000709308 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001292043 RMS 0.000396079 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=-3.41730593D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.68730 0.32740 -0.01469 Iteration 1 RMS(Cart)= 0.01362617 RMS(Int)= 0.00010219 Iteration 2 RMS(Cart)= 0.00013519 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 2.03097 -0.00007 0.00040 -0.00059 -0.00019 2.03078 R2 2.02870 -0.00010 0.00008 -0.00037 -0.00028 2.02841 R3 2.48613 0.00046 0.00049 0.00077 0.00126 2.48739 R4 2.03574 -0.00010 0.00021 -0.00059 -0.00038 2.03537 R5 2.84981 0.00038 -0.00142 0.00381 0.00238 2.85219 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 2.03608 -0.00021 0.00055 -0.00116 -0.00061 2.03547 R13 2.48581 0.00074 0.00067 0.00058 0.00126 2.48707 R14 2.03084 0.00000 0.00033 -0.00035 -0.00002 2.03082 R15 2.02873 -0.00010 0.00009 -0.00044 -0.00034 2.02838 A1 2.02705 0.00041 -0.00249 0.00551 0.00300 2.03004 A2 2.12743 -0.00015 0.00140 -0.00262 -0.00125 2.12619 A3 2.12851 -0.00023 0.00113 -0.00266 -0.00155 2.12696 A4 2.08878 0.00009 0.00057 -0.00054 0.00008 2.08886 A5 2.18055 -0.00048 0.00021 -0.00276 -0.00250 2.17805 A6 2.01380 0.00040 -0.00111 0.00340 0.00234 2.01614 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 2.01390 0.00048 -0.00182 0.00469 0.00285 2.01675 A20 2.18149 -0.00072 0.00154 -0.00530 -0.00378 2.17771 A21 2.08776 0.00024 0.00029 0.00054 0.00081 2.08856 A22 2.12813 -0.00027 0.00189 -0.00377 -0.00188 2.12626 A23 2.12773 -0.00010 0.00071 -0.00176 -0.00105 2.12669 A24 2.02726 0.00038 -0.00259 0.00555 0.00298 2.03024 D1 3.11922 0.00096 0.01133 0.01617 0.02748 -3.13649 D2 -0.01030 0.00013 -0.00913 0.00573 -0.00337 -0.01367 D3 -0.00030 -0.00025 0.00148 0.00297 0.00443 0.00413 D4 -3.12982 -0.00108 -0.01897 -0.00747 -0.02642 3.12695 D5 0.07147 0.00058 0.02679 -0.00061 0.02620 0.09767 D6 2.13881 0.00028 0.02612 -0.00080 0.02534 2.16415 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 -0.00173 -0.00285 1.06874 D17 -3.10452 0.00001 -0.00348 0.00322 -0.00026 -3.10477 D18 1.13796 -0.00015 -0.00092 -0.00240 -0.00332 1.13463 D19 -0.97148 -0.00016 -0.00067 -0.00325 -0.00392 -0.97540 D20 1.14255 -0.00020 -0.03473 0.00628 -0.02844 1.11411 D21 -1.98992 0.00007 -0.03458 0.01644 -0.01814 -2.00805 D22 -3.02210 -0.00030 -0.03268 0.00143 -0.03125 -3.05335 D23 0.12862 -0.00003 -0.03253 0.01158 -0.02095 0.10767 D24 -0.95914 -0.00012 -0.03541 0.00782 -0.02759 -0.98674 D25 2.19157 0.00015 -0.03526 0.01797 -0.01729 2.17429 D26 -0.01648 0.00003 0.00740 -0.01100 -0.00360 -0.02007 D27 3.13685 -0.00047 0.00119 -0.01332 -0.01212 3.12472 D28 3.13460 0.00031 0.00756 -0.00046 0.00710 -3.14149 D29 0.00474 -0.00019 0.00136 -0.00279 -0.00143 0.00330 Item Value Threshold Converged? Maximum Force 0.001292 0.000450 NO RMS Force 0.000396 0.000300 NO Maximum Displacement 0.037142 0.001800 NO RMS Displacement 0.013633 0.001200 NO Predicted change in Energy=-7.170048D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.636692 -1.262518 -0.441737 2 1 0 -3.162133 -2.128761 -0.865147 3 1 0 -4.709539 -1.245533 -0.471312 4 6 0 -2.940366 -0.277461 0.084913 5 1 0 -3.451850 0.572668 0.504129 6 6 0 -1.434349 -0.240797 0.177627 7 1 0 -1.004954 -1.091988 -0.337405 8 1 0 -1.060464 0.659038 -0.303938 9 6 0 -0.958105 -0.252106 1.654706 10 1 0 -1.297616 -1.166093 2.127767 11 1 0 -1.421121 0.581333 2.176709 12 6 0 0.543550 -0.138343 1.750649 13 1 0 0.964301 0.781813 1.381218 14 6 0 1.338607 -1.074756 2.223018 15 1 0 0.956288 -2.005650 2.600075 16 1 0 2.404175 -0.949698 2.255581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074643 0.000000 3 H 1.073389 1.824736 0.000000 4 C 1.316270 2.092631 2.092014 0.000000 5 H 2.072857 3.042461 2.416428 1.077069 0.000000 6 C 2.505562 2.763516 3.486759 1.509313 2.199691 7 H 2.639320 2.450883 3.710183 2.141874 3.076778 8 H 3.216880 3.536070 4.119606 2.135947 2.525700 9 C 3.548357 3.837868 4.424942 2.528686 2.867550 10 H 3.476050 3.655227 4.289841 2.767949 3.209394 11 H 3.894202 4.430420 4.600343 2.724196 2.630867 12 C 4.852293 4.953406 5.810157 3.864155 4.245299 13 H 5.354586 5.526758 6.303527 4.248399 4.507263 14 C 5.647103 5.559168 6.623341 4.849410 5.349492 15 H 5.558806 5.383707 6.489436 4.949402 5.520180 16 H 6.623100 6.489446 7.624197 5.807565 6.299064 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 H 2.871913 3.216016 2.637138 2.199870 3.077002 14 C 3.545194 3.471072 3.891926 2.504919 2.639525 15 H 3.833811 3.648292 4.427318 2.762886 2.451125 16 H 4.422070 4.285555 4.598140 3.486059 3.710313 11 12 13 14 15 11 H 0.000000 12 C 2.135273 0.000000 13 H 2.522545 1.077124 0.000000 14 C 3.218831 1.316100 2.072578 0.000000 15 H 3.538897 2.092538 3.042306 1.074665 0.000000 16 H 4.121063 2.091693 2.415756 1.073375 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 -2.824560 0.615020 -0.002769 2 1 0 -2.635646 1.517496 0.549234 3 1 0 -3.782907 0.541309 -0.480577 4 6 0 -1.929422 -0.346175 -0.088800 5 1 0 -2.153381 -1.234428 -0.655303 6 6 0 -0.557921 -0.304590 0.539916 7 1 0 -0.451557 0.583112 1.152154 8 1 0 -0.425849 -1.168598 1.186017 9 6 0 0.558825 -0.310859 -0.537830 10 1 0 0.452537 0.569369 -1.160990 11 1 0 0.425545 -1.182851 -1.172934 12 6 0 1.930598 -0.346557 0.089927 13 1 0 2.157595 -1.231604 0.660331 14 6 0 2.822542 0.617012 -0.000002 15 1 0 2.632637 1.514620 -0.559592 16 1 0 3.780659 0.548469 0.479005 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4418574 1.4204302 1.3763383 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.2647483534 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.692600203 A.U. after 10 cycles Convg = 0.9344D-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 0.000183365 -0.000071996 0.000344083 2 1 0.000021826 0.000141345 -0.000159824 3 1 0.000006607 0.000045154 -0.000006782 4 6 0.000087657 -0.000044977 -0.000060579 5 1 0.000017919 0.000058947 -0.000133829 6 6 -0.000075364 -0.000233799 -0.000177104 7 1 -0.000039612 -0.000019733 -0.000100968 8 1 -0.000094169 0.000023240 0.000036939 9 6 -0.000095721 0.000204052 0.000357170 10 1 0.000088796 0.000036576 -0.000006290 11 1 0.000057792 -0.000047391 0.000081563 12 6 -0.000045207 -0.000046586 -0.000245124 13 1 -0.000088759 -0.000031379 0.000004703 14 6 -0.000032190 -0.000065185 0.000089533 15 1 0.000000837 0.000034743 -0.000078887 16 1 0.000006225 0.000016990 0.000055394 ------------------------------------------------------------------- Cartesian Forces: Max 0.000357170 RMS 0.000116568 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000318762 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=-1.40311222D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.92066 0.05449 0.01065 0.01419 Iteration 1 RMS(Cart)= 0.00288685 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 2.03078 -0.00004 0.00004 -0.00015 -0.00011 2.03067 R2 2.02841 -0.00001 0.00002 -0.00005 -0.00003 2.02838 R3 2.48739 -0.00027 -0.00009 -0.00026 -0.00034 2.48705 R4 2.03537 -0.00001 0.00001 -0.00008 -0.00007 2.03530 R5 2.85219 -0.00032 -0.00012 -0.00075 -0.00087 2.85131 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 2.03547 -0.00006 0.00006 -0.00025 -0.00019 2.03528 R13 2.48707 0.00002 -0.00009 0.00025 0.00016 2.48723 R14 2.03082 -0.00006 0.00002 -0.00017 -0.00015 2.03068 R15 2.02838 0.00001 0.00002 -0.00002 0.00000 2.02839 A1 2.03004 0.00005 -0.00029 0.00074 0.00045 2.03049 A2 2.12619 -0.00003 0.00012 -0.00034 -0.00022 2.12596 A3 2.12696 -0.00003 0.00016 -0.00039 -0.00023 2.12672 A4 2.08886 0.00008 0.00005 0.00031 0.00036 2.08922 A5 2.17805 -0.00014 0.00004 -0.00087 -0.00082 2.17723 A6 2.01614 0.00006 -0.00009 0.00054 0.00045 2.01659 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 2.01675 -0.00004 -0.00023 0.00015 -0.00008 2.01667 A20 2.17771 -0.00006 0.00029 -0.00078 -0.00049 2.17723 A21 2.08856 0.00010 -0.00005 0.00065 0.00060 2.08917 A22 2.12626 -0.00004 0.00021 -0.00053 -0.00032 2.12594 A23 2.12669 0.00003 0.00008 0.00001 0.00009 2.12678 A24 2.03024 0.00001 -0.00029 0.00052 0.00023 2.03047 D1 -3.13649 -0.00019 -0.00171 -0.00348 -0.00519 3.14151 D2 -0.01367 -0.00017 -0.00040 -0.00542 -0.00581 -0.01949 D3 0.00413 0.00001 -0.00034 0.00047 0.00014 0.00427 D4 3.12695 0.00004 0.00097 -0.00147 -0.00049 3.12646 D5 0.09767 0.00004 0.00317 0.00414 0.00732 0.10498 D6 2.16415 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 -0.98920 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 1.11411 0.00006 -0.00476 0.00420 -0.00056 1.11355 D21 -2.00805 0.00002 -0.00595 0.00298 -0.00296 -2.01102 D22 -3.05335 0.00002 -0.00447 0.00279 -0.00167 -3.05503 D23 0.10767 -0.00003 -0.00566 0.00158 -0.00408 0.10359 D24 -0.98674 -0.00001 -0.00494 0.00314 -0.00180 -0.98854 D25 2.17429 -0.00005 -0.00612 0.00192 -0.00420 2.17008 D26 -0.02007 0.00007 0.00113 0.00227 0.00340 -0.01667 D27 3.12472 0.00007 0.00146 0.00118 0.00264 3.12736 D28 -3.14149 0.00003 -0.00010 0.00101 0.00091 -3.14058 D29 0.00330 0.00003 0.00022 -0.00008 0.00015 0.00345 Item Value Threshold Converged? Maximum Force 0.000319 0.000450 YES RMS Force 0.000088 0.000300 YES Maximum Displacement 0.008999 0.001800 NO RMS Displacement 0.002886 0.001200 NO Predicted change in Energy=-2.658750D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.635024 -1.264326 -0.438435 2 1 0 -3.159003 -2.129609 -0.862018 3 1 0 -4.707860 -1.248438 -0.468396 4 6 0 -2.940093 -0.276280 0.083986 5 1 0 -3.452326 0.575233 0.499367 6 6 0 -1.434581 -0.238929 0.177100 7 1 0 -1.004737 -1.088639 -0.340116 8 1 0 -1.062288 0.662447 -0.302639 9 6 0 -0.958405 -0.251885 1.654575 10 1 0 -1.297113 -1.166674 2.126426 11 1 0 -1.420527 0.580655 2.178647 12 6 0 0.543256 -0.139303 1.749162 13 1 0 0.964256 0.780555 1.379570 14 6 0 1.337346 -1.075854 2.223119 15 1 0 0.953897 -2.006498 2.599427 16 1 0 2.402932 -0.951307 2.257077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074585 0.000000 3 H 1.073372 1.824927 0.000000 4 C 1.316088 2.092289 2.091702 0.000000 5 H 2.072879 3.042298 2.416341 1.077032 0.000000 6 C 2.504450 2.761896 3.485703 1.508850 2.199548 7 H 2.637981 2.448849 3.708788 2.141353 3.076344 8 H 3.217121 3.536198 4.119362 2.134675 2.522519 9 C 3.545422 3.834282 4.422503 2.528721 2.870239 10 H 3.471869 3.650298 4.286371 2.768346 3.213488 11 H 3.893209 4.428711 4.599889 2.725991 2.635948 12 C 4.848637 4.948363 5.807061 3.863326 4.247026 13 H 5.351641 5.522232 6.301166 4.247279 4.508117 14 C 5.643036 5.553884 6.619558 4.848885 5.351483 15 H 5.553163 5.377054 6.483956 4.948156 5.521810 16 H 6.619719 6.484772 7.621014 5.807400 6.301105 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 H 2.870488 3.213742 2.636411 2.199588 3.076245 14 C 3.545450 3.472130 3.893506 2.504524 2.637797 15 H 3.833640 3.649606 4.428347 2.761940 2.448690 16 H 4.422702 4.286779 4.600446 3.485798 3.708610 11 12 13 14 15 11 H 0.000000 12 C 2.135238 0.000000 13 H 2.523028 1.077023 0.000000 14 C 3.217431 1.316184 2.072927 0.000000 15 H 3.536708 2.092365 3.042338 1.074587 0.000000 16 H 4.119696 2.091823 2.416434 1.073377 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 -2.821454 0.617408 -0.002017 2 1 0 -2.631040 1.516598 0.554699 3 1 0 -3.780076 0.547057 -0.479741 4 6 0 -1.929668 -0.346561 -0.089032 5 1 0 -2.156312 -1.233660 -0.656207 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 0.089416 13 1 0 2.156524 -1.233667 0.656258 14 6 0 2.821581 0.617334 0.001646 15 1 0 2.630481 1.517076 -0.553948 16 1 0 3.780390 0.547006 0.479012 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4175478 1.4218645 1.3774187 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.2947678584 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.692602060 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 -0.000042186 0.000072056 -0.000117046 2 1 -0.000009734 -0.000031854 0.000058288 3 1 -0.000012493 -0.000028639 -0.000000879 4 6 0.000021835 -0.000094695 0.000129000 5 1 0.000002111 0.000003032 -0.000006951 6 6 -0.000117757 0.000091573 -0.000107100 7 1 0.000026921 0.000009609 0.000059547 8 1 0.000087760 0.000022912 0.000013771 9 6 0.000062916 -0.000070867 -0.000049976 10 1 -0.000037082 -0.000001704 -0.000000846 11 1 -0.000003018 0.000003126 -0.000036024 12 6 0.000048585 -0.000042782 0.000139458 13 1 -0.000001901 0.000002128 -0.000007069 14 6 -0.000037091 0.000069378 -0.000100147 15 1 0.000003777 0.000014472 0.000029613 16 1 0.000007355 -0.000017744 -0.000003638 ------------------------------------------------------------------- Cartesian Forces: Max 0.000139458 RMS 0.000056711 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000089408 RMS 0.000029783 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 6.1105D-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=-1.65857453D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.73810 0.24623 0.01493 -0.00403 0.00476 Iteration 1 RMS(Cart)= 0.00094448 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 2.03067 0.00000 0.00003 -0.00003 0.00000 2.03067 R2 2.02838 0.00001 0.00001 0.00002 0.00003 2.02841 R3 2.48705 0.00005 0.00006 -0.00004 0.00002 2.48707 R4 2.03530 0.00000 0.00001 -0.00001 0.00000 2.03530 R5 2.85131 0.00004 0.00024 -0.00024 0.00000 2.85132 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 2.03528 0.00000 0.00005 -0.00004 0.00001 2.03529 R13 2.48723 -0.00009 -0.00007 -0.00006 -0.00014 2.48709 R14 2.03068 0.00000 0.00004 -0.00005 -0.00001 2.03067 R15 2.02839 0.00001 0.00000 0.00001 0.00002 2.02840 A1 2.03049 -0.00002 -0.00012 -0.00002 -0.00014 2.03035 A2 2.12596 -0.00001 0.00005 -0.00006 -0.00001 2.12595 A3 2.12672 0.00003 0.00007 0.00008 0.00016 2.12688 A4 2.08922 -0.00003 -0.00009 0.00003 -0.00006 2.08915 A5 2.17723 0.00006 0.00020 0.00000 0.00021 2.17744 A6 2.01659 -0.00003 -0.00010 -0.00003 -0.00013 2.01646 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 2.01667 -0.00002 0.00001 -0.00017 -0.00016 2.01651 A20 2.17723 0.00004 0.00015 0.00003 0.00018 2.17740 A21 2.08917 -0.00002 -0.00017 0.00014 -0.00004 2.08913 A22 2.12594 0.00000 0.00009 -0.00008 0.00001 2.12594 A23 2.12678 0.00002 -0.00003 0.00013 0.00011 2.12688 A24 2.03047 -0.00001 -0.00007 -0.00005 -0.00011 2.03035 D1 3.14151 0.00005 0.00082 -0.00004 0.00078 -3.14090 D2 -0.01949 0.00007 0.00157 0.00028 0.00185 -0.01763 D3 0.00427 -0.00002 -0.00013 -0.00076 -0.00089 0.00337 D4 3.12646 0.00000 0.00062 -0.00044 0.00018 3.12664 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 -0.98920 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 1.11355 -0.00002 -0.00082 0.00082 0.00001 1.11355 D21 -2.01102 0.00000 -0.00047 0.00162 0.00115 -2.00987 D22 -3.05503 -0.00001 -0.00051 0.00081 0.00030 -3.05473 D23 0.10359 0.00001 -0.00016 0.00160 0.00144 0.10503 D24 -0.98854 0.00001 -0.00053 0.00088 0.00035 -0.98818 D25 2.17008 0.00003 -0.00018 0.00167 0.00149 2.17158 D26 -0.01667 -0.00004 -0.00074 -0.00049 -0.00123 -0.01790 D27 3.12736 -0.00002 -0.00037 -0.00042 -0.00079 3.12657 D28 -3.14058 -0.00002 -0.00037 0.00033 -0.00004 -3.14063 D29 0.00345 0.00000 -0.00001 0.00041 0.00040 0.00385 Item Value Threshold Converged? Maximum Force 0.000089 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.004142 0.001800 NO RMS Displacement 0.000945 0.001200 YES Predicted change in Energy=-3.104729D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.635014 -1.264308 -0.438246 2 1 0 -3.159168 -2.130663 -0.859826 3 1 0 -4.707854 -1.248311 -0.468509 4 6 0 -2.939926 -0.276107 0.083705 5 1 0 -3.452061 0.576148 0.497690 6 6 0 -1.434428 -0.238711 0.177040 7 1 0 -1.004343 -1.088459 -0.339876 8 1 0 -1.061502 0.662660 -0.302326 9 6 0 -0.958618 -0.252129 1.654631 10 1 0 -1.297589 -1.167007 2.126155 11 1 0 -1.421061 0.580288 2.178601 12 6 0 0.542965 -0.139142 1.749855 13 1 0 0.963684 0.781058 1.380779 14 6 0 1.337394 -1.075954 2.222527 15 1 0 0.954273 -2.006931 2.598329 16 1 0 2.402980 -0.951287 2.256322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074583 0.000000 3 H 1.073386 1.824857 0.000000 4 C 1.316102 2.092294 2.091816 0.000000 5 H 2.072855 3.042279 2.416446 1.077035 0.000000 6 C 2.504597 2.762119 3.485878 1.508852 2.199466 7 H 2.638377 2.449451 3.709191 2.141453 3.076322 8 H 3.217864 3.537465 4.120111 2.135130 2.522356 9 C 3.545100 3.833249 4.422315 2.528629 2.870855 10 H 3.471192 3.648313 4.285884 2.768135 3.214379 11 H 3.892559 4.427450 4.599345 2.725610 2.636368 12 C 4.848638 4.947967 5.807107 3.863333 4.247327 13 H 5.351673 5.522349 6.301155 4.247137 4.507842 14 C 5.642697 5.552691 6.619396 4.848689 5.351951 15 H 5.552822 5.375365 6.483879 4.948118 5.522749 16 H 6.619369 6.483733 7.620819 5.807131 6.301376 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 H 2.870516 3.213857 2.635952 2.199481 3.076345 14 C 3.545137 3.471282 3.892604 2.504569 2.638317 15 H 3.833424 3.648673 4.427625 2.762073 2.449348 16 H 4.422316 4.285896 4.599363 3.485856 3.709136 11 12 13 14 15 11 H 0.000000 12 C 2.135135 0.000000 13 H 2.522665 1.077029 0.000000 14 C 3.217785 1.316112 2.072846 0.000000 15 H 3.537243 2.092299 3.042269 1.074582 0.000000 16 H 4.120079 2.091827 2.416437 1.073386 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 2.821330 0.617473 0.001983 2 1 0 2.630120 1.517595 -0.552948 3 1 0 3.780116 0.547106 0.479411 4 6 0 1.929648 -0.346639 0.088664 5 1 0 2.156880 -1.234357 0.654638 6 6 0 0.558188 -0.308934 -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 1.179828 12 6 0 -1.929618 -0.346677 -0.088562 13 1 0 -2.156617 -1.234338 -0.654707 14 6 0 -2.821365 0.617415 -0.002165 15 1 0 -2.630303 1.517597 0.552718 16 1 0 -3.780117 0.546887 -0.479635 --------------------------------------------------------------------- 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 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.2966342839 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.692602357 A.U. after 14 cycles Convg = 0.2312D-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 -0.000013984 -0.000015080 0.000021856 2 1 0.000001852 -0.000000542 -0.000007768 3 1 0.000001729 0.000001085 -0.000007001 4 6 0.000011325 0.000023671 -0.000009985 5 1 -0.000003376 -0.000005731 0.000007288 6 6 -0.000019023 0.000001844 -0.000042515 7 1 0.000006836 0.000002903 0.000010551 8 1 0.000006599 -0.000005483 0.000005740 9 6 0.000011872 0.000000381 0.000043019 10 1 -0.000006545 0.000001263 -0.000005503 11 1 -0.000009442 0.000000822 -0.000007535 12 6 0.000007838 -0.000019076 -0.000024933 13 1 -0.000000668 0.000010258 0.000012624 14 6 0.000007237 0.000007879 -0.000002807 15 1 -0.000001394 -0.000001843 0.000007583 16 1 -0.000000857 -0.000002352 -0.000000615 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043019 RMS 0.000012963 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000023270 RMS 0.000005991 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=-7.82865565D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.86398 0.09370 0.03946 0.00346 -0.00061 Iteration 1 RMS(Cart)= 0.00026545 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 2.03067 0.00000 0.00000 0.00000 0.00001 2.03068 R2 2.02841 0.00000 0.00000 0.00000 0.00000 2.02840 R3 2.48707 0.00001 0.00001 0.00001 0.00002 2.48709 R4 2.03530 0.00000 0.00000 0.00000 0.00000 2.03530 R5 2.85132 0.00000 0.00003 -0.00003 0.00000 2.85132 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 2.03529 0.00000 0.00001 0.00000 0.00001 2.03530 R13 2.48709 0.00000 0.00001 -0.00001 -0.00001 2.48708 R14 2.03067 0.00000 0.00001 0.00000 0.00001 2.03067 R15 2.02840 0.00000 0.00000 0.00000 0.00000 2.02840 A1 2.03035 0.00000 0.00000 -0.00001 -0.00001 2.03034 A2 2.12595 0.00000 0.00001 -0.00002 -0.00001 2.12594 A3 2.12688 0.00000 -0.00001 0.00003 0.00002 2.12690 A4 2.08915 0.00000 -0.00001 -0.00002 -0.00003 2.08913 A5 2.17744 0.00000 0.00001 0.00000 0.00002 2.17745 A6 2.01646 0.00000 -0.00001 0.00002 0.00001 2.01647 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 2.01651 -0.00001 0.00002 -0.00005 -0.00003 2.01648 A20 2.17740 0.00001 0.00000 0.00004 0.00004 2.17744 A21 2.08913 0.00000 -0.00002 0.00002 -0.00001 2.08913 A22 2.12594 0.00000 0.00001 -0.00002 -0.00001 2.12594 A23 2.12688 0.00000 -0.00002 0.00004 0.00002 2.12690 A24 2.03035 0.00000 0.00000 -0.00001 -0.00001 2.03034 D1 -3.14090 0.00000 0.00001 0.00008 0.00009 -3.14081 D2 -0.01763 -0.00001 0.00002 -0.00030 -0.00028 -0.01792 D3 0.00337 0.00001 0.00010 0.00025 0.00035 0.00373 D4 3.12664 0.00000 0.00011 -0.00013 -0.00002 3.12662 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 1.11355 0.00000 0.00018 0.00057 0.00075 1.11430 D21 -2.00987 0.00000 0.00010 0.00026 0.00036 -2.00951 D22 -3.05473 0.00000 0.00019 0.00053 0.00072 -3.05401 D23 0.10503 -0.00001 0.00011 0.00022 0.00033 0.10536 D24 -0.98818 0.00001 0.00018 0.00064 0.00082 -0.98736 D25 2.17158 0.00000 0.00010 0.00033 0.00044 2.17201 D26 -0.01790 0.00000 0.00002 -0.00006 -0.00004 -0.01794 D27 3.12657 0.00000 0.00003 0.00010 0.00013 3.12670 D28 -3.14063 -0.00001 -0.00007 -0.00037 -0.00044 -3.14107 D29 0.00385 0.00000 -0.00006 -0.00021 -0.00027 0.00357 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001303 0.001800 YES RMS Displacement 0.000265 0.001200 YES Predicted change in Energy=-1.945696D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0746 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0734 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3161 -DE/DX = 0.0 ! ! R4 R(4,5) 1.077 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5089 -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) 1.077 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3161 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0746 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0734 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.3305 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8081 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.8612 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.6998 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.7579 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.5348 -DE/DX = 0.0 ! ! A7 A(4,6,7) 110.3082 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.6103 -DE/DX = 0.0 ! ! A9 A(4,6,9) 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) 115.5377 -DE/DX = 0.0 ! ! A20 A(9,12,14) 124.7558 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.6984 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.8076 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.8615 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.3307 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -179.9602 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -1.0103 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.1933 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 179.1432 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 6.0334 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 124.4372 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) -115.1447 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) -174.9775 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) -56.5737 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) 63.8444 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) 61.1529 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -55.9991 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) -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) 63.802 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) -115.1572 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -175.0229 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) 6.0179 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -56.6187 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 124.4221 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) -1.0257 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) 179.1393 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -179.9446 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 0.2205 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.635014 -1.264308 -0.438246 2 1 0 -3.159168 -2.130663 -0.859826 3 1 0 -4.707854 -1.248311 -0.468509 4 6 0 -2.939926 -0.276107 0.083705 5 1 0 -3.452061 0.576148 0.497690 6 6 0 -1.434428 -0.238711 0.177040 7 1 0 -1.004343 -1.088459 -0.339876 8 1 0 -1.061502 0.662660 -0.302326 9 6 0 -0.958618 -0.252129 1.654631 10 1 0 -1.297589 -1.167007 2.126155 11 1 0 -1.421061 0.580288 2.178601 12 6 0 0.542965 -0.139142 1.749855 13 1 0 0.963684 0.781058 1.380779 14 6 0 1.337394 -1.075954 2.222527 15 1 0 0.954273 -2.006931 2.598329 16 1 0 2.402980 -0.951287 2.256322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074583 0.000000 3 H 1.073386 1.824857 0.000000 4 C 1.316102 2.092294 2.091816 0.000000 5 H 2.072855 3.042279 2.416446 1.077035 0.000000 6 C 2.504597 2.762119 3.485878 1.508852 2.199466 7 H 2.638377 2.449451 3.709191 2.141453 3.076322 8 H 3.217864 3.537465 4.120111 2.135130 2.522356 9 C 3.545100 3.833249 4.422315 2.528629 2.870855 10 H 3.471192 3.648313 4.285884 2.768135 3.214379 11 H 3.892559 4.427450 4.599345 2.725610 2.636368 12 C 4.848638 4.947967 5.807107 3.863333 4.247327 13 H 5.351673 5.522349 6.301155 4.247137 4.507842 14 C 5.642697 5.552691 6.619396 4.848689 5.351951 15 H 5.552822 5.375365 6.483879 4.948118 5.522749 16 H 6.619369 6.483733 7.620819 5.807131 6.301376 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 H 2.870516 3.213857 2.635952 2.199481 3.076345 14 C 3.545137 3.471282 3.892604 2.504569 2.638317 15 H 3.833424 3.648673 4.427625 2.762073 2.449348 16 H 4.422316 4.285896 4.599363 3.485856 3.709136 11 12 13 14 15 11 H 0.000000 12 C 2.135135 0.000000 13 H 2.522665 1.077029 0.000000 14 C 3.217785 1.316112 2.072846 0.000000 15 H 3.537243 2.092299 3.042269 1.074582 0.000000 16 H 4.120079 2.091827 2.416437 1.073386 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 2.821330 0.617473 0.001983 2 1 0 2.630120 1.517595 -0.552948 3 1 0 3.780116 0.547106 0.479411 4 6 0 1.929648 -0.346639 0.088664 5 1 0 2.156880 -1.234357 0.654638 6 6 0 0.558188 -0.308934 -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 1.179828 12 6 0 -1.929618 -0.346677 -0.088562 13 1 0 -2.156617 -1.234338 -0.654707 14 6 0 -2.821365 0.617415 -0.002165 15 1 0 -2.630303 1.517597 0.552718 16 1 0 -3.780117 0.546887 -0.479635 --------------------------------------------------------------------- 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 5.194355 0.399771 0.396082 0.545297 -0.040747 -0.079764 2 H 0.399771 0.468198 -0.021613 -0.054733 0.002314 -0.001870 3 H 0.396082 -0.021613 0.466463 -0.051328 -0.002133 0.002631 4 C 0.545297 -0.054733 -0.051328 5.269472 0.397885 0.272577 5 H -0.040747 0.002314 -0.002133 0.397885 0.460075 -0.040299 6 C -0.079764 -0.001870 0.002631 0.272577 -0.040299 5.464885 7 H 0.001737 0.002200 0.000057 -0.047384 0.002134 0.389220 8 H 0.000965 0.000058 -0.000062 -0.048115 -0.000488 0.385500 9 C 0.000820 0.000055 -0.000068 -0.081844 -0.000068 0.233666 10 H 0.000842 0.000054 -0.000009 0.000412 0.000191 -0.042661 11 H 0.000192 0.000004 0.000000 0.000340 0.001576 -0.050088 12 C -0.000035 -0.000002 0.000001 0.004569 -0.000063 -0.081852 13 H 0.000000 0.000000 0.000000 -0.000063 0.000002 -0.000070 14 C 0.000000 0.000000 0.000000 -0.000035 0.000000 0.000821 15 H 0.000000 0.000000 0.000000 -0.000002 0.000000 0.000055 16 H 0.000000 0.000000 0.000000 0.000001 0.000000 -0.000068 7 8 9 10 11 12 1 C 0.001737 0.000965 0.000820 0.000842 0.000192 -0.000035 2 H 0.002200 0.000058 0.000055 0.000054 0.000004 -0.000002 3 H 0.000057 -0.000062 -0.000068 -0.000009 0.000000 0.000001 4 C -0.047384 -0.048115 -0.081844 0.000412 0.000340 0.004569 5 H 0.002134 -0.000488 -0.000068 0.000191 0.001576 -0.000063 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 H 0.000191 0.001578 -0.040296 0.002134 -0.000487 0.397885 14 C 0.000842 0.000192 -0.079769 0.001736 0.000964 0.545299 15 H 0.000054 0.000004 -0.001870 0.002200 0.000058 -0.054733 16 H -0.000009 0.000000 0.002631 0.000057 -0.000062 -0.051327 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C -0.000063 -0.000035 -0.000002 0.000001 5 H 0.000002 0.000000 0.000000 0.000000 6 C -0.000070 0.000821 0.000055 -0.000068 7 H 0.000191 0.000842 0.000054 -0.000009 8 H 0.001578 0.000192 0.000004 0.000000 9 C -0.040296 -0.079769 -0.001870 0.002631 10 H 0.002134 0.001736 0.002200 0.000057 11 H -0.000487 0.000964 0.000058 -0.000062 12 C 0.397885 0.545299 -0.054733 -0.051327 13 H 0.460073 -0.040748 0.002314 -0.002133 14 C -0.040748 5.194358 0.399770 0.396082 15 H 0.002314 0.399770 0.468199 -0.021613 16 H -0.002133 0.396082 -0.021613 0.466465 Mulliken atomic charges: 1 1 C -0.419514 2 H 0.205566 3 H 0.209979 4 C -0.207048 5 H 0.219622 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 H 0.219620 14 C -0.419511 15 H 0.205564 16 H 0.209977 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.003970 4 C 0.012574 6 C -0.008610 9 C -0.008591 12 C 0.012567 14 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= -0.0820 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= 2.132966342839D+02 E-N=-9.647740047004D+02 KE= 2.312830152198D+02 1|1|UNPC-CHWS-278|FOpt|RHF|3-21G|C6H10|SB5009|14-Feb-2012|0||# opt hf/ 3-21g geom=connectivity||Title Card Required||0,1|C,-3.63501413,-1.264 3084776,-0.4382459063|H,-3.1591678006,-2.1306625749,-0.8598260872|H,-4 .7078543102,-1.2483110108,-0.4685089491|C,-2.9399260819,-0.2761065433, 0.0837051044|H,-3.452060865,0.5761480102,0.4976904475|C,-1.4344284611, -0.2387107353,0.1770399249|H,-1.0043425648,-1.0884585172,-0.3398761263 |H,-1.0615022275,0.6626600718,-0.3023256148|C,-0.9586180007,-0.2521288 105,1.6546305419|H,-1.2975893077,-1.1670066233,2.1261548723|H,-1.42106 14562,0.5802881821,2.1786014941|C,0.542964875,-0.1391424349,1.74985498 69|H,0.963684092,0.7810584621,1.3807794774|C,1.3373940425,-1.075953632 9,2.2225270965|H,0.954273153,-2.0069306059,2.5983291714|H,2.4029796733 ,-0.9512868196,2.2563218166||Version=IA32W-G09RevB.01|State=1-A|HF=-23 1.6926024|RMSD=2.312e-009|RMSF=1.296e-005|Dipole=-0.0041128,0.0793751, 0.0019623|Quadrupole=0.7708408,1.3930759,-2.1639167,-0.0245431,-0.3068 388,0.0748617|PG=C01 [X(C6H10)]||@ OUR LITTLE SYSTEMS HAVE THEIR DAY, THEY HAVE THEIR DAY AND CEASE TO BE. THEY ARE BUT BROKEN LIGHTS OF THEE, AND THOU, OH LORD, ART MORE THAN THEY. ------------------- LET KNOWLEDGE GROW FROM MORE TO MORE, BUT MORE OF REVERENCE IN US DWELL. THAT MIND AND SOUL, ACCORDING WELL, MAY MAKE ONE MUSIC AS BEFORE..... ------------------- LORD TENNYSON Job cpu time: 0 days 0 hours 0 minutes 30.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 14 17:55:29 2012.