Entering Link 1 = C:\G09W\l1.exe PID= 3872. 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 18-Mar-2011 ****************************************** %mem=250MB %chk=\\icfs16.cc.ic.ac.uk\bw08\Desktop\react_gauche.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; ------------ react_gauche ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.48981 3.94609 0.37343 H -0.28334 3.26593 0.66418 H 0.29088 4.99666 0.3332 C 1.72098 3.47693 0.05613 H 2.49412 4.15708 -0.23462 C 2.00728 1.96489 0.11403 H 1.10942 1.42344 -0.09944 H 2.75482 1.71546 -0.60976 C 2.50995 1.59111 1.52088 H 3.49032 1.16855 1.44875 H 1.84492 0.87653 1.95907 C 2.55875 2.85397 2.40088 H 1.87056 3.65452 2.22646 C 3.47332 2.95137 3.39619 H 4.16151 2.15082 3.57062 H 3.50723 3.82881 4.00762 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) -180.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.0 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.0 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -180.0 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 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) -120.0 estimate D2E/DX2 ! ! D12 D(4,6,9,11) 120.0 estimate D2E/DX2 ! ! D13 D(4,6,9,12) 0.0 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 120.0 estimate D2E/DX2 ! ! D15 D(7,6,9,11) 0.0 estimate D2E/DX2 ! ! D16 D(7,6,9,12) -120.0 estimate D2E/DX2 ! ! D17 D(8,6,9,10) 0.0 estimate D2E/DX2 ! ! D18 D(8,6,9,11) -120.0 estimate D2E/DX2 ! ! D19 D(8,6,9,12) 120.0 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) 0.0 estimate D2E/DX2 ! ! D27 D(9,12,14,16) 180.0 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 180.0 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.489807 3.946087 0.373432 2 1 0 -0.283339 3.265933 0.664183 3 1 0 0.290880 4.996663 0.333204 4 6 0 1.720978 3.476931 0.056134 5 1 0 2.494124 4.157085 -0.234617 6 6 0 2.007283 1.964887 0.114032 7 1 0 1.109416 1.423441 -0.099438 8 1 0 2.754824 1.715458 -0.609756 9 6 0 2.509948 1.591112 1.520880 10 1 0 3.490325 1.168550 1.448749 11 1 0 1.844916 0.876532 1.959067 12 6 0 2.558752 2.853973 2.400880 13 1 0 1.870564 3.654519 2.226458 14 6 0 3.473320 2.951366 3.396194 15 1 0 4.161507 2.150819 3.570616 16 1 0 3.507229 3.828808 4.007622 --------------------------------------------------------------------- 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 3.691218 2.148263 3.067328 8 H 3.327561 3.641061 4.210284 2.148263 2.483995 9 C 3.308098 3.367701 4.234691 2.514809 3.109057 10 H 4.227780 4.388063 5.112273 3.224684 3.571761 11 H 3.711162 3.451874 4.694032 3.224684 3.999468 12 C 3.095770 3.356086 3.742946 2.566667 2.940769 13 H 2.329208 2.689052 2.807341 2.182709 2.588105 14 C 4.362099 4.655676 4.867552 3.808270 3.949097 15 H 5.189061 5.426554 5.793222 4.479547 4.613574 16 H 4.725032 5.085649 5.020970 4.350721 4.373870 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 2.851417 2.253333 1.070000 0.000000 11 H 2.148263 2.253333 2.851417 1.070000 1.747303 12 C 2.514809 3.224684 3.224684 1.540000 2.148263 13 H 2.708485 3.311623 3.547673 2.272510 3.067328 14 C 3.727598 4.487988 4.253391 2.509019 2.640315 15 H 4.077159 4.828420 4.432133 2.691159 2.432624 16 H 4.569911 5.329469 5.133472 3.490808 3.691218 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 -1.941216 -1.016989 -0.340193 2 1 0 -2.026952 -0.708035 -1.361025 3 1 0 -2.309580 -1.975208 -0.038491 4 6 0 -1.366078 -0.194668 0.570614 5 1 0 -1.280341 -0.503621 1.591446 6 6 0 -0.835909 1.184452 0.136389 7 1 0 -1.417804 1.547891 -0.684714 8 1 0 -0.908840 1.868739 0.955737 9 6 0 0.636721 1.055627 -0.295311 10 1 0 1.245917 1.680243 0.324072 11 1 0 0.736953 1.359394 -1.316378 12 6 0 1.088306 -0.409375 -0.148885 13 1 0 0.379484 -1.202104 -0.267423 14 6 0 2.383453 -0.694552 0.130102 15 1 0 3.092276 0.098177 0.248639 16 1 0 2.697216 -1.712443 0.231840 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9114371 2.3906877 1.8917955 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 221.8041917563 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) = -231.661808511 A.U. after 12 cycles Convg = 0.4269D-08 -V/T = 2.0018 ********************************************************************** 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 -- -11.18023 -11.16585 -11.16392 -11.16358 -11.15849 Alpha occ. eigenvalues -- -11.15078 -1.10029 -1.03072 -0.97244 -0.85904 Alpha occ. eigenvalues -- -0.77591 -0.73952 -0.65510 -0.63033 -0.60725 Alpha occ. eigenvalues -- -0.58373 -0.55928 -0.52006 -0.49820 -0.48372 Alpha occ. eigenvalues -- -0.45884 -0.34974 -0.34248 Alpha virt. eigenvalues -- 0.15539 0.20626 0.27026 0.29366 0.31163 Alpha virt. eigenvalues -- 0.31901 0.33580 0.34899 0.36170 0.37887 Alpha virt. eigenvalues -- 0.40848 0.43279 0.45884 0.47718 0.55224 Alpha virt. eigenvalues -- 0.56905 0.58392 0.85585 0.93178 0.95218 Alpha virt. eigenvalues -- 0.95917 1.00016 1.01278 1.05204 1.06421 Alpha virt. eigenvalues -- 1.07898 1.08494 1.09249 1.11218 1.16414 Alpha virt. eigenvalues -- 1.17217 1.19935 1.29025 1.32370 1.34330 Alpha virt. eigenvalues -- 1.35547 1.36835 1.39249 1.40805 1.41638 Alpha virt. eigenvalues -- 1.44071 1.47054 1.63828 1.67563 1.72847 Alpha virt. eigenvalues -- 1.75776 1.91415 2.01454 2.14115 2.27860 Alpha virt. eigenvalues -- 2.70585 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.254921 0.401596 0.394948 0.525696 -0.039358 -0.093739 2 H 0.401596 0.461385 -0.018576 -0.055181 0.001936 -0.001564 3 H 0.394948 -0.018576 0.462022 -0.051868 -0.001299 0.002622 4 C 0.525696 -0.055181 -0.051868 5.370520 0.400768 0.280666 5 H -0.039358 0.001936 -0.001299 0.400768 0.434003 -0.030586 6 C -0.093739 -0.001564 0.002622 0.280666 -0.030586 5.474645 7 H -0.000265 0.001495 0.000052 -0.045522 0.001571 0.397063 8 H 0.002750 0.000047 -0.000053 -0.042776 -0.001411 0.391327 9 C 0.001785 0.000173 -0.000123 -0.079510 0.001749 0.194399 10 H -0.000014 -0.000003 0.000001 0.003533 -0.000019 -0.042354 11 H 0.000177 -0.000013 0.000002 0.003419 -0.000032 -0.045557 12 C -0.017690 0.000408 0.000138 -0.062243 -0.000110 -0.077176 13 H -0.003882 -0.000318 0.000225 -0.000568 -0.000098 -0.003480 14 C 0.000250 0.000002 0.000004 0.000793 -0.000036 0.003812 15 H -0.000007 0.000000 0.000000 -0.000047 -0.000001 0.000010 16 H 0.000012 0.000000 0.000000 0.000013 0.000002 -0.000080 7 8 9 10 11 12 1 C -0.000265 0.002750 0.001785 -0.000014 0.000177 -0.017690 2 H 0.001495 0.000047 0.000173 -0.000003 -0.000013 0.000408 3 H 0.000052 -0.000053 -0.000123 0.000001 0.000002 0.000138 4 C -0.045522 -0.042776 -0.079510 0.003533 0.003419 -0.062243 5 H 0.001571 -0.001411 0.001749 -0.000019 -0.000032 -0.000110 6 C 0.397063 0.391327 0.194399 -0.042354 -0.045557 -0.077176 7 H 0.478384 -0.020747 -0.043620 0.001960 -0.004520 0.003177 8 H -0.020747 0.487058 -0.043984 -0.004370 0.002001 0.003302 9 C -0.043620 -0.043984 5.480580 0.394025 0.387856 0.287671 10 H 0.001960 -0.004370 0.394025 0.481128 -0.021162 -0.044629 11 H -0.004520 0.002001 0.387856 -0.021162 0.489319 -0.046251 12 C 0.003177 0.003302 0.287671 -0.044629 -0.046251 5.366331 13 H 0.000248 0.000088 -0.032750 0.001669 0.001040 0.392330 14 C -0.000056 -0.000069 -0.087490 -0.000726 -0.001408 0.534777 15 H -0.000001 -0.000004 -0.001528 0.001575 0.000210 -0.055907 16 H 0.000001 0.000001 0.002688 0.000058 -0.000059 -0.051577 13 14 15 16 1 C -0.003882 0.000250 -0.000007 0.000012 2 H -0.000318 0.000002 0.000000 0.000000 3 H 0.000225 0.000004 0.000000 0.000000 4 C -0.000568 0.000793 -0.000047 0.000013 5 H -0.000098 -0.000036 -0.000001 0.000002 6 C -0.003480 0.003812 0.000010 -0.000080 7 H 0.000248 -0.000056 -0.000001 0.000001 8 H 0.000088 -0.000069 -0.000004 0.000001 9 C -0.032750 -0.087490 -0.001528 0.002688 10 H 0.001669 -0.000726 0.001575 0.000058 11 H 0.001040 -0.001408 0.000210 -0.000059 12 C 0.392330 0.534777 -0.055907 -0.051577 13 H 0.410041 -0.035106 0.001799 -0.000892 14 C -0.035106 5.219976 0.400857 0.395062 15 H 0.001799 0.400857 0.473029 -0.019660 16 H -0.000892 0.395062 -0.019660 0.469134 Mulliken atomic charges: 1 1 C -0.427179 2 H 0.208614 3 H 0.211905 4 C -0.247693 5 H 0.232921 6 C -0.450009 7 H 0.230779 8 H 0.226841 9 C -0.461922 10 H 0.229328 11 H 0.234979 12 C -0.232549 13 H 0.269652 14 C -0.430641 15 H 0.199676 16 H 0.205297 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.006659 4 C -0.014772 6 C 0.007611 9 C 0.002385 12 C 0.037104 14 C -0.025668 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 697.7616 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2275 Y= 0.3942 Z= 0.0937 Tot= 0.4647 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.4620 YY= -36.8948 ZZ= -38.9585 XY= 1.3064 XZ= 1.0600 YZ= -0.3970 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.3569 YY= 2.2103 ZZ= 0.1466 XY= 1.3064 XZ= 1.0600 YZ= -0.3970 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 10.7036 YYY= -2.0809 ZZZ= -0.0305 XYY= -0.3754 XXY= -0.8475 XXZ= 0.3076 XZZ= -5.8371 YZZ= 2.1798 YYZ= 1.2540 XYZ= 0.2590 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -639.3227 YYYY= -247.8663 ZZZZ= -85.3026 XXXY= 6.0389 XXXZ= 12.8533 YYYX= 2.0778 YYYZ= -0.2046 ZZZX= 0.0608 ZZZY= -2.0766 XXYY= -134.1264 XXZZ= -122.7158 YYZZ= -56.7454 XXYZ= -1.9377 YYXZ= 1.1669 ZZXY= 3.3731 N-N= 2.218041917563D+02 E-N=-9.818817562048D+02 KE= 2.312487630074D+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 0.048266736 -0.011305564 -0.023919336 2 1 -0.004848288 0.001887153 0.000702653 3 1 -0.005045660 0.001598894 0.002282626 4 6 -0.061219297 -0.002043988 -0.010201260 5 1 0.004481962 -0.000907040 0.000814474 6 6 0.001182627 0.025211526 -0.001610435 7 1 -0.006844239 -0.002431368 -0.005759229 8 1 0.003786570 -0.003187490 -0.008640202 9 6 -0.004450097 0.027403833 0.008103279 10 1 0.007077064 -0.004600847 0.004031093 11 1 -0.004604117 -0.007493355 0.005590713 12 6 0.047463613 -0.016484201 0.052027777 13 1 0.002993385 -0.009031618 0.006201191 14 6 -0.036659106 0.000374275 -0.038124531 15 1 0.005035531 0.001539313 0.004000203 16 1 0.003383315 -0.000529524 0.004500984 ------------------------------------------------------------------- Cartesian Forces: Max 0.061219297 RMS 0.018851883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.081438012 RMS 0.019195107 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=-8.09222277D-02 EMin= 2.36824031D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.630 Iteration 1 RMS(Cart)= 0.28025408 RMS(Int)= 0.01141170 Iteration 2 RMS(Cart)= 0.02042160 RMS(Int)= 0.00085400 Iteration 3 RMS(Cart)= 0.00024634 RMS(Int)= 0.00085026 Iteration 4 RMS(Cart)= 0.00000039 RMS(Int)= 0.00085026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00249 0.00000 0.00347 0.00347 2.02547 R2 2.02201 0.00242 0.00000 0.00337 0.00337 2.02537 R3 2.56096 -0.04247 0.00000 -0.04313 -0.04313 2.51783 R4 2.02201 0.00244 0.00000 0.00339 0.00339 2.02540 R5 2.91018 -0.00602 0.00000 -0.01036 -0.01036 2.89982 R6 2.02201 0.00812 0.00000 0.01129 0.01129 2.03329 R7 2.02201 0.00923 0.00000 0.01283 0.01283 2.03484 R8 2.91018 0.05107 0.00000 0.08786 0.08786 2.99804 R9 2.02201 0.00803 0.00000 0.01116 0.01116 2.03316 R10 2.02201 0.01016 0.00000 0.01411 0.01411 2.03612 R11 2.91018 -0.00274 0.00000 -0.00471 -0.00471 2.90547 R12 2.02201 -0.00969 0.00000 -0.01347 -0.01347 2.00854 R13 2.56096 -0.04072 0.00000 -0.04134 -0.04134 2.51961 R14 2.02201 0.00274 0.00000 0.00381 0.00381 2.02581 R15 2.02201 0.00224 0.00000 0.00312 0.00312 2.02513 A1 2.09440 -0.00657 0.00000 -0.01716 -0.01716 2.07723 A2 2.09440 0.00272 0.00000 0.00710 0.00710 2.10149 A3 2.09440 0.00385 0.00000 0.01006 0.01006 2.10446 A4 2.09440 -0.00441 0.00000 -0.00743 -0.00751 2.08689 A5 2.09440 0.01577 0.00000 0.03301 0.03294 2.12733 A6 2.09440 -0.01136 0.00000 -0.02558 -0.02566 2.06874 A7 1.91063 -0.02596 0.00000 -0.05216 -0.05482 1.85581 A8 1.91063 -0.02117 0.00000 -0.04235 -0.04219 1.86844 A9 1.91063 0.07520 0.00000 0.16526 0.16510 2.07573 A10 1.91063 0.00788 0.00000 -0.00936 -0.01189 1.89874 A11 1.91063 -0.01268 0.00000 -0.01227 -0.01269 1.89794 A12 1.91063 -0.02327 0.00000 -0.04912 -0.04864 1.86199 A13 1.91063 -0.02106 0.00000 -0.04099 -0.04004 1.87059 A14 1.91063 -0.01850 0.00000 -0.02773 -0.02877 1.88186 A15 1.91063 0.08144 0.00000 0.17867 0.17858 2.08922 A16 1.91063 0.00899 0.00000 -0.00816 -0.01121 1.89943 A17 1.91063 -0.02708 0.00000 -0.05910 -0.05938 1.85125 A18 1.91063 -0.02379 0.00000 -0.04269 -0.04503 1.86561 A19 2.09440 -0.00244 0.00000 -0.00446 -0.00448 2.08992 A20 2.09440 0.00741 0.00000 0.01550 0.01548 2.10987 A21 2.09440 -0.00496 0.00000 -0.01104 -0.01106 2.08333 A22 2.09440 0.00446 0.00000 0.01165 0.01165 2.10604 A23 2.09440 0.00294 0.00000 0.00769 0.00769 2.10208 A24 2.09440 -0.00740 0.00000 -0.01934 -0.01934 2.07505 D1 -3.14159 -0.00216 0.00000 -0.01419 -0.01426 3.12733 D2 0.00000 0.00125 0.00000 0.00888 0.00894 0.00894 D3 0.00000 -0.00250 0.00000 -0.01619 -0.01626 -0.01626 D4 -3.14159 0.00091 0.00000 0.00688 0.00695 -3.13465 D5 0.52360 0.00518 0.00000 -0.00360 -0.00501 0.51859 D6 2.61799 -0.01403 0.00000 -0.07293 -0.07195 2.54604 D7 -1.57080 -0.00945 0.00000 -0.05783 -0.05725 -1.62805 D8 -2.61799 0.00858 0.00000 0.01947 0.01796 -2.60003 D9 -0.52360 -0.01062 0.00000 -0.04987 -0.04898 -0.57258 D10 1.57080 -0.00604 0.00000 -0.03477 -0.03428 1.53651 D11 -2.09440 -0.00632 0.00000 -0.02429 -0.02322 -2.11761 D12 2.09440 0.00689 0.00000 0.02779 0.02888 2.12327 D13 0.00000 -0.00252 0.00000 -0.01235 -0.01177 -0.01177 D14 2.09440 -0.01281 0.00000 -0.05409 -0.05447 2.03992 D15 0.00000 0.00040 0.00000 -0.00201 -0.00238 -0.00238 D16 -2.09440 -0.00901 0.00000 -0.04216 -0.04303 -2.13742 D17 0.00000 -0.00045 0.00000 -0.00504 -0.00526 -0.00526 D18 -2.09440 0.01276 0.00000 0.04704 0.04684 -2.04755 D19 2.09440 0.00336 0.00000 0.00690 0.00619 2.10058 D20 0.52360 0.00514 0.00000 0.03391 0.03434 0.55794 D21 -2.61799 0.00330 0.00000 0.02148 0.02188 -2.59611 D22 2.61799 0.01263 0.00000 0.05694 0.05542 2.67341 D23 -0.52360 0.01080 0.00000 0.04450 0.04296 -0.48064 D24 -1.57080 -0.00750 0.00000 -0.01540 -0.01427 -1.58507 D25 1.57080 -0.00934 0.00000 -0.02783 -0.02673 1.54407 D26 0.00000 0.00211 0.00000 0.01319 0.01317 0.01317 D27 3.14159 0.00170 0.00000 0.01079 0.01078 -3.13082 D28 3.14159 0.00027 0.00000 0.00075 0.00077 -3.14083 D29 0.00000 -0.00014 0.00000 -0.00164 -0.00163 -0.00163 Item Value Threshold Converged? Maximum Force 0.081438 0.000450 NO RMS Force 0.019195 0.000300 NO Maximum Displacement 0.999424 0.001800 NO RMS Displacement 0.286159 0.001200 NO Predicted change in Energy=-3.968572D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.318652 3.959315 0.028921 2 1 0 -0.444495 3.297974 0.388173 3 1 0 0.062468 4.975506 -0.195669 4 6 0 1.567212 3.523392 -0.133264 5 1 0 2.316910 4.192654 -0.505804 6 6 0 1.965227 2.072828 0.170372 7 1 0 1.090282 1.474206 -0.013586 8 1 0 2.727866 1.799535 -0.538972 9 6 0 2.532709 1.717728 1.608714 10 1 0 3.514440 1.300354 1.468807 11 1 0 1.892956 0.965098 2.039065 12 6 0 2.688084 2.827275 2.661658 13 1 0 2.009859 3.645595 2.669402 14 6 0 3.655617 2.771259 3.577349 15 1 0 4.351457 1.955846 3.588396 16 1 0 3.751291 3.543600 4.314078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071834 0.000000 3 H 1.071781 1.847159 0.000000 4 C 1.332379 2.090377 2.092076 0.000000 5 H 2.081684 3.037269 2.406564 1.071795 0.000000 6 C 2.507998 2.712044 3.489989 1.534519 2.252677 7 H 2.602497 2.417247 3.653582 2.107356 3.022723 8 H 3.285037 3.628883 4.160409 2.117405 2.428374 9 C 3.524558 3.584779 4.468893 2.688326 3.262363 10 H 4.399591 4.564145 5.309740 3.361581 3.701157 11 H 3.935028 3.692076 4.942478 3.371942 4.131974 12 C 3.718471 3.899147 4.435434 3.090716 3.469128 13 H 3.151308 3.368783 3.710745 2.840037 3.236586 14 C 5.013796 5.221033 5.657304 4.323863 4.525996 15 H 5.739971 5.919788 6.467838 4.905097 5.089712 16 H 5.506215 5.751320 5.999632 4.954742 5.070502 6 7 8 9 10 6 C 0.000000 7 H 1.075973 0.000000 8 H 1.076790 1.750300 0.000000 9 C 1.586493 2.184435 2.158085 0.000000 10 H 2.163957 2.846797 2.213381 1.075905 0.000000 11 H 2.173545 2.262045 2.835424 1.077468 1.751228 12 C 2.701522 3.397160 3.361825 1.537507 2.106477 13 H 2.953089 3.571970 3.770561 2.261659 3.034031 14 C 3.866873 4.599793 4.330018 2.499274 2.574770 15 H 4.170212 4.882777 4.437977 2.698830 2.371271 16 H 4.745892 5.485621 5.257495 3.483927 3.630953 11 12 13 14 15 11 H 0.000000 12 C 2.118384 0.000000 13 H 2.756093 1.062872 0.000000 14 C 2.955589 1.333321 2.073005 0.000000 15 H 3.070218 2.094049 3.030327 1.072014 0.000000 16 H 3.908679 2.091416 2.397488 1.071651 1.846017 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 -2.328475 -0.876826 -0.307001 2 1 0 -2.343677 -0.631202 -1.350201 3 1 0 -2.887173 -1.724874 0.035616 4 6 0 -1.623079 -0.139011 0.549315 5 1 0 -1.627905 -0.388899 1.591561 6 6 0 -0.819817 1.086309 0.093125 7 1 0 -1.337135 1.486171 -0.761399 8 1 0 -0.861670 1.806760 0.892297 9 6 0 0.712206 0.905271 -0.277133 10 1 0 1.274420 1.555816 0.369611 11 1 0 0.845545 1.228205 -1.296383 12 6 0 1.365923 -0.481288 -0.158670 13 1 0 0.786299 -1.354411 -0.335844 14 6 0 2.657025 -0.605143 0.150296 15 1 0 3.260897 0.261385 0.333822 16 1 0 3.107706 -1.574822 0.221324 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9918897 1.8393139 1.5862587 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 214.6542131209 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) = -231.676230226 A.U. after 13 cycles Convg = 0.6655D-08 -V/T = 2.0023 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 0.024768094 -0.004794896 -0.003953222 2 1 -0.003917718 0.002092832 0.000169495 3 1 -0.004174434 -0.000044316 0.000432059 4 6 -0.019699981 -0.004115057 0.013817125 5 1 0.003732366 -0.000182993 0.001468651 6 6 0.002569666 0.016145042 0.002864933 7 1 -0.001082624 -0.005935039 -0.000800116 8 1 0.000574138 -0.004826557 -0.004755934 9 6 -0.002635056 0.017391902 0.002044618 10 1 0.002137650 -0.006836277 0.000761409 11 1 -0.002010097 -0.005490133 0.000106395 12 6 0.021659737 -0.010723700 0.003166459 13 1 -0.007816891 0.003941864 -0.003342296 14 6 -0.019911419 0.004194534 -0.017634226 15 1 0.003448050 0.000998748 0.002775007 16 1 0.002358519 -0.001815955 0.002879644 ------------------------------------------------------------------- Cartesian Forces: Max 0.024768094 RMS 0.008544840 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.020590479 RMS 0.006215032 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= -1.44D-02 DEPred=-3.97D-02 R= 3.63D-01 Trust test= 3.63D-01 RLast= 3.46D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00244 0.01211 0.01235 Eigenvalues --- 0.02681 0.02681 0.02681 0.02682 0.03345 Eigenvalues --- 0.03413 0.05208 0.05468 0.10176 0.10306 Eigenvalues --- 0.13391 0.13433 0.15807 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16016 0.21646 0.22001 Eigenvalues --- 0.22169 0.27633 0.28216 0.28519 0.36854 Eigenvalues --- 0.36999 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.51257 Eigenvalues --- 0.53882 0.59192 RFO step: Lambda=-4.79764892D-03 EMin= 2.36819536D-03 Quartic linear search produced a step of -0.26427. Iteration 1 RMS(Cart)= 0.13270884 RMS(Int)= 0.00379692 Iteration 2 RMS(Cart)= 0.00643710 RMS(Int)= 0.00020644 Iteration 3 RMS(Cart)= 0.00000970 RMS(Int)= 0.00020632 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020632 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02547 0.00155 -0.00092 0.00469 0.00378 2.02925 R2 2.02537 0.00087 -0.00089 0.00330 0.00241 2.02778 R3 2.51783 -0.01693 0.01140 -0.04479 -0.03340 2.48443 R4 2.02540 0.00199 -0.00090 0.00550 0.00460 2.03000 R5 2.89982 -0.00920 0.00274 -0.02802 -0.02529 2.87453 R6 2.03329 0.00432 -0.00298 0.01383 0.01084 2.04414 R7 2.03484 0.00476 -0.00339 0.01543 0.01204 2.04688 R8 2.99804 -0.00974 -0.02322 0.01467 -0.00855 2.98949 R9 2.03316 0.00450 -0.00295 0.01412 0.01118 2.04434 R10 2.03612 0.00507 -0.00373 0.01664 0.01291 2.04903 R11 2.90547 -0.01081 0.00125 -0.02957 -0.02832 2.87715 R12 2.00854 0.00800 0.00356 0.00919 0.01275 2.02129 R13 2.51961 -0.01860 0.01093 -0.04615 -0.03523 2.48439 R14 2.02581 0.00151 -0.00101 0.00476 0.00376 2.02957 R15 2.02513 0.00088 -0.00082 0.00321 0.00239 2.02751 A1 2.07723 -0.00556 0.00454 -0.03092 -0.02641 2.05082 A2 2.10149 0.00287 -0.00188 0.01533 0.01343 2.11492 A3 2.10446 0.00269 -0.00266 0.01561 0.01292 2.11738 A4 2.08689 -0.00087 0.00198 -0.00268 -0.00124 2.08565 A5 2.12733 0.00726 -0.00870 0.03764 0.02841 2.15574 A6 2.06874 -0.00638 0.00678 -0.03385 -0.02758 2.04115 A7 1.85581 0.00842 0.01449 0.00385 0.01853 1.87434 A8 1.86844 0.00661 0.01115 0.00927 0.02044 1.88888 A9 2.07573 -0.01952 -0.04363 -0.00064 -0.04426 2.03148 A10 1.89874 -0.00434 0.00314 -0.00141 0.00218 1.90092 A11 1.89794 0.00354 0.00335 -0.01089 -0.00747 1.89048 A12 1.86199 0.00572 0.01286 -0.00007 0.01295 1.87493 A13 1.87059 0.00612 0.01058 0.00965 0.02047 1.89105 A14 1.88186 0.00431 0.00760 -0.01779 -0.01040 1.87146 A15 2.08922 -0.02059 -0.04719 0.00088 -0.04646 2.04275 A16 1.89943 -0.00446 0.00296 0.00039 0.00403 1.90346 A17 1.85125 0.00748 0.01569 0.01295 0.02903 1.88029 A18 1.86561 0.00763 0.01190 -0.00556 0.00606 1.87167 A19 2.08992 -0.00903 0.00118 -0.03741 -0.03622 2.05369 A20 2.10987 0.00830 -0.00409 0.03360 0.02952 2.13939 A21 2.08333 0.00072 0.00292 0.00380 0.00673 2.09006 A22 2.10604 0.00305 -0.00308 0.01775 0.01466 2.12071 A23 2.10208 0.00237 -0.00203 0.01333 0.01129 2.11337 A24 2.07505 -0.00542 0.00511 -0.03106 -0.02597 2.04909 D1 3.12733 0.00010 0.00377 0.02685 0.03089 -3.12496 D2 0.00894 -0.00033 -0.00236 -0.02922 -0.03186 -0.02291 D3 -0.01626 0.00065 0.00430 0.04092 0.04549 0.02923 D4 -3.13465 0.00022 -0.00184 -0.01515 -0.01726 3.13128 D5 0.51859 -0.00195 0.00132 0.08901 0.09029 0.60888 D6 2.54604 0.00030 0.01901 0.09369 0.11248 2.65852 D7 -1.62805 -0.00003 0.01513 0.10083 0.11565 -1.51240 D8 -2.60003 -0.00245 -0.00475 0.03312 0.02871 -2.57133 D9 -0.57258 -0.00020 0.01294 0.03779 0.05090 -0.52168 D10 1.53651 -0.00052 0.00906 0.04493 0.05407 1.59058 D11 -2.11761 -0.00036 0.00614 0.00724 0.01327 -2.10434 D12 2.12327 -0.00052 -0.00763 0.01087 0.00333 2.12661 D13 -0.01177 0.00053 0.00311 0.03346 0.03632 0.02455 D14 2.03992 -0.00039 0.01440 0.01184 0.02620 2.06612 D15 -0.00238 -0.00055 0.00063 0.01547 0.01626 0.01388 D16 -2.13742 0.00049 0.01137 0.03806 0.04925 -2.08818 D17 -0.00526 -0.00017 0.00139 0.01909 0.02057 0.01532 D18 -2.04755 -0.00032 -0.01238 0.02272 0.01063 -2.03692 D19 2.10058 0.00072 -0.00164 0.04531 0.04362 2.14421 D20 0.55794 -0.00014 -0.00907 -0.03958 -0.04861 0.50932 D21 -2.59611 -0.00058 -0.00578 -0.04033 -0.04610 -2.64220 D22 2.67341 0.00030 -0.01464 -0.01516 -0.02961 2.64380 D23 -0.48064 -0.00014 -0.01135 -0.01591 -0.02709 -0.50773 D24 -1.58507 0.00233 0.00377 -0.01113 -0.00756 -1.59263 D25 1.54407 0.00189 0.00706 -0.01188 -0.00504 1.53903 D26 0.01317 0.00104 -0.00348 0.01482 0.01133 0.02450 D27 -3.13082 0.00135 -0.00285 0.02340 0.02053 -3.11028 D28 -3.14083 0.00053 -0.00020 0.01378 0.01360 -3.12723 D29 -0.00163 0.00084 0.00043 0.02236 0.02281 0.02117 Item Value Threshold Converged? Maximum Force 0.020590 0.000450 NO RMS Force 0.006215 0.000300 NO Maximum Displacement 0.439500 0.001800 NO RMS Displacement 0.134824 0.001200 NO Predicted change in Energy=-1.679992D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.417904 3.980301 0.196972 2 1 0 -0.354119 3.365880 0.620746 3 1 0 0.188605 5.013887 0.022135 4 6 0 1.594767 3.480252 -0.108640 5 1 0 2.352634 4.122764 -0.517034 6 6 0 1.977524 2.027412 0.129295 7 1 0 1.091516 1.428723 -0.033982 8 1 0 2.727787 1.750735 -0.601319 9 6 0 2.557122 1.677949 1.559177 10 1 0 3.551583 1.271053 1.433423 11 1 0 1.914979 0.917176 1.988814 12 6 0 2.645610 2.815588 2.567153 13 1 0 1.932714 3.608732 2.484776 14 6 0 3.547341 2.845585 3.523378 15 1 0 4.284443 2.071002 3.624273 16 1 0 3.570124 3.645125 4.238473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073833 0.000000 3 H 1.073055 1.835433 0.000000 4 C 1.314706 2.084044 2.084809 0.000000 5 H 2.067191 3.032149 2.401630 1.074230 0.000000 6 C 2.500153 2.733053 3.482922 1.521138 2.224623 7 H 2.649083 2.504217 3.697540 2.113672 3.013572 8 H 3.308139 3.687855 4.181423 2.125487 2.402991 9 C 3.425300 3.493578 4.370453 2.637430 3.213968 10 H 4.323051 4.505913 5.225912 3.329812 3.657050 11 H 3.851579 3.607847 4.861197 3.327342 4.092262 12 C 3.454995 3.617968 4.164915 2.950579 3.362552 13 H 2.768891 2.960268 3.328810 2.618495 3.074316 14 C 4.705946 4.890538 5.314259 4.172158 4.402662 15 H 5.508352 5.675750 6.197731 4.811962 5.009195 16 H 5.136396 5.344680 5.575454 4.777720 4.932065 6 7 8 9 10 6 C 0.000000 7 H 1.081711 0.000000 8 H 1.083162 1.761518 0.000000 9 C 1.581968 2.179053 2.168448 0.000000 10 H 2.179562 2.868810 2.246978 1.081819 0.000000 11 H 2.166645 2.243095 2.839766 1.084302 1.764133 12 C 2.647775 3.332343 3.343633 1.522520 2.119368 13 H 2.837406 3.435724 3.688939 2.230368 3.031637 14 C 3.827993 4.548998 4.345514 2.490380 2.616693 15 H 4.187917 4.897973 4.514574 2.720800 2.444755 16 H 4.694541 5.413854 5.265153 3.474850 3.674897 11 12 13 14 15 11 H 0.000000 12 C 2.114773 0.000000 13 H 2.736927 1.069619 0.000000 14 C 2.956054 1.314680 2.065940 0.000000 15 H 3.101677 2.087507 3.032111 1.074001 0.000000 16 H 3.904123 2.082347 2.399560 1.072914 1.834492 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 -2.130215 -0.979737 -0.296504 2 1 0 -2.104591 -0.825955 -1.358959 3 1 0 -2.632207 -1.856388 0.065345 4 6 0 -1.578906 -0.118096 0.529381 5 1 0 -1.606934 -0.306416 1.586604 6 6 0 -0.844566 1.132768 0.071187 7 1 0 -1.349241 1.498363 -0.812976 8 1 0 -0.923319 1.877582 0.853676 9 6 0 0.691235 0.962240 -0.267721 10 1 0 1.257621 1.619431 0.378528 11 1 0 0.829292 1.272877 -1.297359 12 6 0 1.278016 -0.436464 -0.135866 13 1 0 0.623745 -1.266897 -0.298327 14 6 0 2.542343 -0.649184 0.155016 15 1 0 3.220945 0.163268 0.336399 16 1 0 2.937253 -1.645025 0.214105 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4812712 2.0366020 1.6921657 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 217.6417526197 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) = -231.679332245 A.U. after 12 cycles Convg = 0.9402D-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 -0.001049054 0.000892044 -0.003591572 2 1 -0.002158996 0.001185668 -0.000064399 3 1 -0.001836170 -0.000011625 0.001048165 4 6 0.004515184 -0.003192052 0.006912008 5 1 0.001322998 -0.000239873 -0.000428721 6 6 0.000923249 0.006434142 0.001231197 7 1 0.001642448 -0.002923579 -0.001699776 8 1 -0.003076267 -0.002515493 -0.001609271 9 6 -0.003369022 0.008758656 0.000216888 10 1 -0.001326567 -0.004155674 0.001269751 11 1 0.002330781 -0.002753067 -0.000442643 12 6 0.002331326 -0.002549506 -0.005761597 13 1 -0.003079411 -0.000448532 -0.000500688 14 6 -0.000415158 0.001394042 0.000589161 15 1 0.001616123 0.000829668 0.001587984 16 1 0.001628536 -0.000704819 0.001243513 ------------------------------------------------------------------- Cartesian Forces: Max 0.008758656 RMS 0.002783766 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004707583 RMS 0.001950269 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -3.10D-03 DEPred=-1.68D-03 R= 1.85D+00 SS= 1.41D+00 RLast= 2.77D-01 DXNew= 5.0454D-01 8.3057D-01 Trust test= 1.85D+00 RLast= 2.77D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00237 0.00244 0.01239 0.01303 Eigenvalues --- 0.02678 0.02681 0.02682 0.02713 0.03604 Eigenvalues --- 0.03703 0.05278 0.05532 0.09729 0.09829 Eigenvalues --- 0.13098 0.13193 0.14813 0.15997 0.16000 Eigenvalues --- 0.16000 0.16005 0.16015 0.20805 0.22011 Eigenvalues --- 0.22126 0.26819 0.28437 0.28538 0.35385 Eigenvalues --- 0.37113 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37587 0.38534 Eigenvalues --- 0.53935 0.67259 RFO step: Lambda=-4.39865638D-03 EMin= 2.35442769D-03 Quartic linear search produced a step of -0.01080. Iteration 1 RMS(Cart)= 0.13073554 RMS(Int)= 0.01398644 Iteration 2 RMS(Cart)= 0.02408337 RMS(Int)= 0.00037533 Iteration 3 RMS(Cart)= 0.00057333 RMS(Int)= 0.00021744 Iteration 4 RMS(Cart)= 0.00000025 RMS(Int)= 0.00021744 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02925 0.00085 -0.00004 0.00249 0.00245 2.03170 R2 2.02778 0.00021 -0.00003 0.00057 0.00054 2.02832 R3 2.48443 0.00469 0.00036 0.00910 0.00946 2.49390 R4 2.03000 0.00095 -0.00005 0.00288 0.00283 2.03283 R5 2.87453 -0.00211 0.00027 -0.00944 -0.00917 2.86536 R6 2.04414 0.00053 -0.00012 0.00170 0.00158 2.04572 R7 2.04688 -0.00040 -0.00013 -0.00092 -0.00105 2.04583 R8 2.98949 -0.00181 0.00009 -0.01450 -0.01441 2.97508 R9 2.04434 0.00020 -0.00012 0.00080 0.00068 2.04502 R10 2.04903 0.00038 -0.00014 0.00125 0.00111 2.05015 R11 2.87715 -0.00287 0.00031 -0.01296 -0.01265 2.86449 R12 2.02129 0.00176 -0.00014 0.00731 0.00717 2.02846 R13 2.48439 0.00446 0.00038 0.00832 0.00870 2.49309 R14 2.02957 0.00066 -0.00004 0.00193 0.00189 2.03146 R15 2.02751 0.00034 -0.00003 0.00095 0.00092 2.02843 A1 2.05082 -0.00293 0.00029 -0.02007 -0.01979 2.03103 A2 2.11492 0.00165 -0.00015 0.01133 0.01119 2.12611 A3 2.11738 0.00128 -0.00014 0.00868 0.00854 2.12592 A4 2.08565 -0.00041 0.00001 0.00153 0.00063 2.08629 A5 2.15574 0.00307 -0.00031 0.01522 0.01401 2.16975 A6 2.04115 -0.00261 0.00030 -0.01413 -0.01473 2.02642 A7 1.87434 0.00261 -0.00020 0.03281 0.03276 1.90709 A8 1.88888 0.00159 -0.00022 0.01133 0.01104 1.89993 A9 2.03148 -0.00453 0.00048 -0.03288 -0.03226 1.99922 A10 1.90092 -0.00280 -0.00002 -0.03488 -0.03497 1.86595 A11 1.89048 0.00165 0.00008 0.01504 0.01536 1.90584 A12 1.87493 0.00138 -0.00014 0.00634 0.00622 1.88115 A13 1.89105 0.00118 -0.00022 0.00678 0.00668 1.89774 A14 1.87146 0.00203 0.00011 0.01723 0.01759 1.88905 A15 2.04275 -0.00471 0.00050 -0.03477 -0.03407 2.00868 A16 1.90346 -0.00295 -0.00004 -0.03692 -0.03706 1.86639 A17 1.88029 0.00216 -0.00031 0.01995 0.01961 1.89990 A18 1.87167 0.00215 -0.00007 0.02529 0.02538 1.89705 A19 2.05369 -0.00377 0.00039 -0.02434 -0.02407 2.02962 A20 2.13939 0.00374 -0.00032 0.01927 0.01883 2.15822 A21 2.09006 0.00003 -0.00007 0.00482 0.00463 2.09469 A22 2.12071 0.00163 -0.00016 0.01101 0.01084 2.13154 A23 2.11337 0.00135 -0.00012 0.00921 0.00907 2.12244 A24 2.04909 -0.00298 0.00028 -0.02016 -0.01989 2.02919 D1 -3.12496 -0.00112 -0.00033 -0.05495 -0.05547 3.10276 D2 -0.02291 0.00025 0.00034 0.02611 0.02663 0.00372 D3 0.02923 -0.00100 -0.00049 -0.04950 -0.05017 -0.02094 D4 3.13128 0.00037 0.00019 0.03156 0.03193 -3.11997 D5 0.60888 -0.00134 -0.00098 -0.23684 -0.23779 0.37109 D6 2.65852 -0.00240 -0.00121 -0.25441 -0.25544 2.40308 D7 -1.51240 -0.00246 -0.00125 -0.25976 -0.26082 -1.77322 D8 -2.57133 0.00004 -0.00031 -0.15739 -0.15794 -2.72927 D9 -0.52168 -0.00102 -0.00055 -0.17496 -0.17559 -0.69728 D10 1.59058 -0.00108 -0.00058 -0.18031 -0.18097 1.40961 D11 -2.10434 -0.00036 -0.00014 -0.01803 -0.01823 -2.12257 D12 2.12661 0.00140 -0.00004 0.01261 0.01252 2.13912 D13 0.02455 0.00013 -0.00039 -0.01073 -0.01111 0.01344 D14 2.06612 -0.00195 -0.00028 -0.05020 -0.05049 2.01563 D15 0.01388 -0.00020 -0.00018 -0.01956 -0.01974 -0.00586 D16 -2.08818 -0.00147 -0.00053 -0.04289 -0.04337 -2.13155 D17 0.01532 -0.00027 -0.00022 -0.02044 -0.02066 -0.00535 D18 -2.03692 0.00149 -0.00011 0.01020 0.01008 -2.02684 D19 2.14421 0.00022 -0.00047 -0.01314 -0.01354 2.13066 D20 0.50932 0.00148 0.00052 0.14993 0.15036 0.65968 D21 -2.64220 0.00100 0.00050 0.12088 0.12146 -2.52075 D22 2.64380 0.00149 0.00032 0.15061 0.15073 2.79453 D23 -0.50773 0.00102 0.00029 0.12156 0.12183 -0.38590 D24 -1.59263 0.00028 0.00008 0.13085 0.13095 -1.46167 D25 1.53903 -0.00020 0.00005 0.10180 0.10206 1.64109 D26 0.02450 0.00067 -0.00012 0.02926 0.02927 0.05377 D27 -3.11028 0.00033 -0.00022 0.01888 0.01879 -3.09150 D28 -3.12723 0.00016 -0.00015 -0.00053 -0.00080 -3.12804 D29 0.02117 -0.00017 -0.00025 -0.01091 -0.01129 0.00989 Item Value Threshold Converged? Maximum Force 0.004708 0.000450 NO RMS Force 0.001950 0.000300 NO Maximum Displacement 0.638066 0.001800 NO RMS Displacement 0.145223 0.001200 NO Predicted change in Energy=-3.102848D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.389186 3.994979 0.103613 2 1 0 -0.465196 3.367506 0.283096 3 1 0 0.192522 5.041871 -0.028311 4 6 0 1.611177 3.502103 0.029743 5 1 0 2.435484 4.158400 -0.187002 6 6 0 1.950480 2.031912 0.179846 7 1 0 1.067265 1.439112 -0.021219 8 1 0 2.686208 1.764469 -0.567961 9 6 0 2.530606 1.635086 1.588582 10 1 0 3.508929 1.193797 1.449792 11 1 0 1.894298 0.865864 2.013314 12 6 0 2.643683 2.774932 2.581402 13 1 0 1.850564 3.498105 2.567321 14 6 0 3.621515 2.884841 3.460198 15 1 0 4.438643 2.187262 3.496498 16 1 0 3.645168 3.681927 4.178726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075130 0.000000 3 H 1.073343 1.825668 0.000000 4 C 1.319714 2.096098 2.094478 0.000000 5 H 2.073282 3.043098 2.415902 1.075725 0.000000 6 C 2.509399 2.762239 3.491934 1.516285 2.211732 7 H 2.647230 2.481884 3.707438 2.134097 3.048611 8 H 3.271467 3.636670 4.153439 2.128923 2.436985 9 C 3.515666 3.698702 4.437022 2.600208 3.086885 10 H 4.403591 4.677591 5.290654 3.308516 3.552499 11 H 3.962787 3.849556 4.950082 3.311264 3.996882 12 C 3.565208 3.911327 4.237665 2.847071 3.101837 13 H 2.907296 3.255378 3.445232 2.548848 2.892130 14 C 4.790304 5.198860 5.346070 4.023741 4.041125 15 H 5.583691 5.980515 6.213100 4.662806 4.633164 16 H 5.225512 5.671850 5.609757 4.624232 4.555211 6 7 8 9 10 6 C 0.000000 7 H 1.082547 0.000000 8 H 1.082606 1.739471 0.000000 9 C 1.574342 2.184315 2.166017 0.000000 10 H 2.178063 2.861079 2.252524 1.082181 0.000000 11 H 2.173575 2.269785 2.845627 1.084891 1.741301 12 C 2.607696 3.323123 3.307769 1.515825 2.128186 13 H 2.803523 3.399051 3.678830 2.211611 3.051046 14 C 3.778962 4.553525 4.284401 2.500982 2.629455 15 H 4.149129 4.929529 4.446303 2.754205 2.457712 16 H 4.646026 5.414365 5.208387 3.484344 3.695461 11 12 13 14 15 11 H 0.000000 12 C 2.128108 0.000000 13 H 2.690266 1.073413 0.000000 14 C 3.025396 1.319287 2.075955 0.000000 15 H 3.227944 2.098723 3.046282 1.075003 0.000000 16 H 3.960400 2.092142 2.418889 1.073401 1.824571 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 -2.256543 -0.890682 -0.274063 2 1 0 -2.488874 -0.562409 -1.271141 3 1 0 -2.718053 -1.805208 0.046430 4 6 0 -1.462833 -0.196708 0.519705 5 1 0 -1.283754 -0.540740 1.523079 6 6 0 -0.803557 1.113744 0.136049 7 1 0 -1.351996 1.563585 -0.681731 8 1 0 -0.869770 1.797020 0.973178 9 6 0 0.713910 0.989801 -0.264556 10 1 0 1.299311 1.620037 0.392121 11 1 0 0.833098 1.382733 -1.268741 12 6 0 1.276704 -0.417072 -0.223390 13 1 0 0.620848 -1.201242 -0.550721 14 6 0 2.511629 -0.700098 0.144543 15 1 0 3.192998 0.056448 0.489514 16 1 0 2.890333 -1.704131 0.118279 --------------------------------------------------------------------- Rotational constants (GHZ): 6.5703347 2.0285479 1.6929048 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 217.8039238465 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) = -231.682330105 A.U. after 13 cycles Convg = 0.5696D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003289726 -0.001875788 -0.001728908 2 1 0.000250171 0.000193192 0.000515248 3 1 0.000060267 0.000132274 0.000343549 4 6 -0.004373930 -0.001442641 -0.004953523 5 1 0.000685505 0.000235014 0.003315500 6 6 -0.000060807 0.001992168 0.001465728 7 1 -0.000890392 0.000546092 0.000667299 8 1 -0.000093935 0.000650264 -0.001838712 9 6 0.001118061 0.002814142 -0.000879028 10 1 0.000570355 -0.001112044 0.001092208 11 1 -0.000977178 0.000556756 0.000701216 12 6 0.002648448 -0.002834866 0.003377269 13 1 -0.000200296 -0.001210806 0.001105417 14 6 -0.001997316 0.001258215 -0.003158150 15 1 -0.000231692 -0.000101784 0.000047106 16 1 0.000203011 0.000199812 -0.000072219 ------------------------------------------------------------------- Cartesian Forces: Max 0.004953523 RMS 0.001743494 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003961282 RMS 0.001208130 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 DE= -3.00D-03 DEPred=-3.10D-03 R= 9.66D-01 SS= 1.41D+00 RLast= 6.38D-01 DXNew= 8.4853D-01 1.9128D+00 Trust test= 9.66D-01 RLast= 6.38D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00179 0.00236 0.00250 0.01264 0.01560 Eigenvalues --- 0.02675 0.02681 0.02707 0.02748 0.03677 Eigenvalues --- 0.03827 0.05263 0.05677 0.09545 0.09700 Eigenvalues --- 0.12831 0.13033 0.14546 0.15998 0.16000 Eigenvalues --- 0.16003 0.16007 0.16026 0.20193 0.22001 Eigenvalues --- 0.22106 0.26770 0.28073 0.28550 0.36547 Eigenvalues --- 0.37130 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37244 0.37493 0.43076 Eigenvalues --- 0.53970 0.68650 RFO step: Lambda=-2.71441066D-03 EMin= 1.78715807D-03 Quartic linear search produced a step of 0.45597. Iteration 1 RMS(Cart)= 0.15210981 RMS(Int)= 0.02437039 Iteration 2 RMS(Cart)= 0.03871986 RMS(Int)= 0.00095145 Iteration 3 RMS(Cart)= 0.00113869 RMS(Int)= 0.00022436 Iteration 4 RMS(Cart)= 0.00000122 RMS(Int)= 0.00022435 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00022435 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03170 -0.00023 0.00112 -0.00105 0.00007 2.03177 R2 2.02832 0.00008 0.00025 -0.00006 0.00019 2.02851 R3 2.49390 -0.00396 0.00432 -0.00623 -0.00192 2.49198 R4 2.03283 0.00000 0.00129 -0.00033 0.00096 2.03379 R5 2.86536 -0.00241 -0.00418 -0.00918 -0.01336 2.85201 R6 2.04572 0.00030 0.00072 0.00016 0.00088 2.04659 R7 2.04583 0.00105 -0.00048 0.00251 0.00203 2.04786 R8 2.97508 0.00251 -0.00657 -0.00066 -0.00723 2.96785 R9 2.04502 0.00083 0.00031 0.00186 0.00217 2.04720 R10 2.05015 0.00045 0.00051 0.00045 0.00095 2.05110 R11 2.86449 -0.00114 -0.00577 -0.00483 -0.01060 2.85389 R12 2.02846 -0.00068 0.00327 -0.00009 0.00318 2.03163 R13 2.49309 -0.00351 0.00397 -0.00557 -0.00160 2.49149 R14 2.03146 -0.00011 0.00086 -0.00069 0.00017 2.03163 R15 2.02843 0.00010 0.00042 0.00002 0.00044 2.02887 A1 2.03103 0.00003 -0.00902 0.00254 -0.00659 2.02444 A2 2.12611 0.00001 0.00510 -0.00082 0.00418 2.13029 A3 2.12592 -0.00003 0.00389 -0.00129 0.00250 2.12842 A4 2.08629 0.00021 0.00029 0.00397 0.00322 2.08951 A5 2.16975 0.00026 0.00639 -0.00140 0.00395 2.17371 A6 2.02642 -0.00043 -0.00672 0.00103 -0.00672 2.01970 A7 1.90709 -0.00150 0.01494 -0.00431 0.01075 1.91785 A8 1.89993 -0.00178 0.00504 -0.00914 -0.00410 1.89583 A9 1.99922 0.00326 -0.01471 -0.00565 -0.02027 1.97895 A10 1.86595 0.00055 -0.01594 0.00877 -0.00725 1.85869 A11 1.90584 -0.00035 0.00700 0.00309 0.01022 1.91606 A12 1.88115 -0.00032 0.00284 0.00839 0.01115 1.89230 A13 1.89774 -0.00065 0.00305 0.00822 0.01138 1.90912 A14 1.88905 -0.00026 0.00802 0.00171 0.00977 1.89882 A15 2.00868 0.00333 -0.01554 -0.00607 -0.02147 1.98721 A16 1.86639 0.00033 -0.01690 0.00432 -0.01267 1.85373 A17 1.89990 -0.00111 0.00894 0.00416 0.01317 1.91307 A18 1.89705 -0.00181 0.01157 -0.01163 0.00003 1.89708 A19 2.02962 -0.00045 -0.01097 -0.00174 -0.01280 2.01683 A20 2.15822 0.00114 0.00859 0.00444 0.01295 2.17117 A21 2.09469 -0.00068 0.00211 -0.00177 0.00025 2.09494 A22 2.13154 -0.00020 0.00494 -0.00286 0.00207 2.13362 A23 2.12244 0.00017 0.00414 0.00019 0.00431 2.12676 A24 2.02919 0.00002 -0.00907 0.00267 -0.00641 2.02279 D1 3.10276 0.00103 -0.02529 0.07361 0.04833 -3.13210 D2 0.00372 -0.00006 0.01214 -0.03219 -0.02006 -0.01634 D3 -0.02094 0.00023 -0.02288 0.04403 0.02117 0.00023 D4 -3.11997 -0.00086 0.01456 -0.06177 -0.04722 3.11599 D5 0.37109 0.00008 -0.10842 -0.10840 -0.21689 0.15420 D6 2.40308 -0.00109 -0.11647 -0.10542 -0.22193 2.18115 D7 -1.77322 -0.00063 -0.11893 -0.10511 -0.22398 -1.99719 D8 -2.72927 -0.00100 -0.07202 -0.21098 -0.28303 -3.01230 D9 -0.69728 -0.00217 -0.08007 -0.20800 -0.28807 -0.98534 D10 1.40961 -0.00170 -0.08252 -0.20769 -0.29011 1.11950 D11 -2.12257 -0.00003 -0.00831 0.00632 -0.00198 -2.12455 D12 2.13912 0.00006 0.00571 -0.00406 0.00161 2.14073 D13 0.01344 0.00034 -0.00507 0.01384 0.00879 0.02223 D14 2.01563 -0.00011 -0.02302 0.01360 -0.00937 2.00626 D15 -0.00586 -0.00002 -0.00900 0.00322 -0.00578 -0.01164 D16 -2.13155 0.00026 -0.01977 0.02112 0.00140 -2.13015 D17 -0.00535 -0.00041 -0.00942 -0.00293 -0.01237 -0.01772 D18 -2.02684 -0.00032 0.00460 -0.01331 -0.00878 -2.03562 D19 2.13066 -0.00004 -0.00618 0.00458 -0.00160 2.12906 D20 0.65968 0.00084 0.06856 0.15080 0.21938 0.87906 D21 -2.52075 0.00110 0.05538 0.17875 0.23419 -2.28655 D22 2.79453 0.00147 0.06873 0.16050 0.22915 3.02367 D23 -0.38590 0.00173 0.05555 0.18845 0.24396 -0.14193 D24 -1.46167 0.00027 0.05971 0.16154 0.22125 -1.24042 D25 1.64109 0.00053 0.04654 0.18949 0.23607 1.87716 D26 0.05377 -0.00032 0.01335 -0.02364 -0.01026 0.04350 D27 -3.09150 -0.00037 0.00857 -0.02317 -0.01458 -3.10607 D28 -3.12804 -0.00004 -0.00037 0.00532 0.00492 -3.12312 D29 0.00989 -0.00009 -0.00515 0.00578 0.00060 0.01049 Item Value Threshold Converged? Maximum Force 0.003961 0.000450 NO RMS Force 0.001208 0.000300 NO Maximum Displacement 0.801825 0.001800 NO RMS Displacement 0.184681 0.001200 NO Predicted change in Energy=-2.355924D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.418388 4.014543 0.002649 2 1 0 -0.457529 3.396932 -0.082860 3 1 0 0.251414 5.074486 -0.027613 4 6 0 1.624869 3.502002 0.146422 5 1 0 2.474951 4.155745 0.237305 6 6 0 1.922958 2.024774 0.228134 7 1 0 1.031019 1.455661 -0.003098 8 1 0 2.652584 1.776316 -0.533629 9 6 0 2.490725 1.579648 1.623134 10 1 0 3.461137 1.118110 1.485703 11 1 0 1.844787 0.810338 2.034240 12 6 0 2.601729 2.704574 2.624618 13 1 0 1.717459 3.303112 2.749693 14 6 0 3.678054 2.959583 3.342100 15 1 0 4.586467 2.394804 3.234208 16 1 0 3.701523 3.751538 4.066632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075167 0.000000 3 H 1.073441 1.822043 0.000000 4 C 1.318699 2.097615 2.095084 0.000000 5 H 2.074718 3.045938 2.420410 1.076234 0.000000 6 C 2.504747 2.765185 3.487149 1.509217 2.201322 7 H 2.631203 2.447584 3.701929 2.136007 3.071350 8 H 3.207630 3.535872 4.110912 2.120533 2.507504 9 C 3.584588 3.860717 4.466920 2.574068 2.925243 10 H 4.455008 4.796807 5.314636 3.293704 3.429036 11 H 4.053259 4.058724 4.997303 3.295038 3.849394 12 C 3.654822 4.143532 4.263191 2.780575 2.796647 13 H 3.120893 3.572496 3.605618 2.612498 2.759143 14 C 4.784381 5.387454 5.250680 3.836944 3.538080 15 H 5.517193 6.119566 6.050856 4.419431 4.067043 16 H 5.231071 5.885723 5.515096 4.443287 4.041238 6 7 8 9 10 6 C 0.000000 7 H 1.083011 0.000000 8 H 1.083683 1.736018 0.000000 9 C 1.570516 2.188777 2.171751 0.000000 10 H 2.183922 2.869833 2.272596 1.083330 0.000000 11 H 2.177840 2.286789 2.860000 1.085395 1.734417 12 C 2.581859 3.306328 3.292229 1.510215 2.133676 13 H 2.834544 3.385577 3.739755 2.199410 3.067950 14 C 3.694728 4.523154 4.180069 2.503760 2.623792 15 H 4.033322 4.899321 4.280073 2.766256 2.439997 16 H 4.569363 5.381946 5.115093 3.486233 3.695121 11 12 13 14 15 11 H 0.000000 12 C 2.123591 0.000000 13 H 2.596538 1.075093 0.000000 14 C 3.112976 1.318440 2.076750 0.000000 15 H 3.386335 2.099224 3.048112 1.075095 0.000000 16 H 4.028491 2.094059 2.423205 1.073634 1.821203 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 -2.333219 -0.826410 -0.224925 2 1 0 -2.793931 -0.322314 -1.055356 3 1 0 -2.705673 -1.809003 -0.005687 4 6 0 -1.361767 -0.275790 0.476549 5 1 0 -0.921357 -0.818004 1.295282 6 6 0 -0.772633 1.085999 0.200534 7 1 0 -1.364098 1.598367 -0.548173 8 1 0 -0.837690 1.680798 1.104055 9 6 0 0.730161 1.034824 -0.252802 10 1 0 1.332692 1.618013 0.433091 11 1 0 0.820042 1.517544 -1.220783 12 6 0 1.289882 -0.364062 -0.355655 13 1 0 0.699292 -1.059226 -0.924668 14 6 0 2.433833 -0.749461 0.174562 15 1 0 3.044375 -0.089158 0.763686 16 1 0 2.808810 -1.747615 0.048975 --------------------------------------------------------------------- Rotational constants (GHZ): 6.5612550 2.0621108 1.7173492 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 218.5653475344 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) = -231.684395438 A.U. after 13 cycles Convg = 0.5078D-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 0.001726581 -0.000866412 0.000279835 2 1 0.000637943 -0.000388169 0.000109961 3 1 0.000671124 0.000168877 -0.000996885 4 6 -0.004392121 0.001950158 -0.000537378 5 1 -0.000322687 -0.000511812 -0.000182499 6 6 0.000330764 -0.000738581 -0.002273055 7 1 -0.001136729 0.001176691 0.000991320 8 1 0.001259866 0.000100206 -0.000654205 9 6 0.001685433 -0.001302453 -0.000343419 10 1 0.000740651 0.001042268 0.000565919 11 1 -0.001864657 0.001052406 0.000157986 12 6 0.002501895 -0.001227116 0.003983768 13 1 0.000514783 -0.000960536 0.001231038 14 6 -0.001088712 0.000981180 -0.001868413 15 1 -0.000744578 -0.000676054 -0.000232450 16 1 -0.000519556 0.000199349 -0.000231525 ------------------------------------------------------------------- Cartesian Forces: Max 0.004392121 RMS 0.001336718 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005941947 RMS 0.001469952 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -2.07D-03 DEPred=-2.36D-03 R= 8.77D-01 SS= 1.41D+00 RLast= 8.50D-01 DXNew= 1.4270D+00 2.5497D+00 Trust test= 8.77D-01 RLast= 8.50D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00171 0.00236 0.00332 0.01273 0.01828 Eigenvalues --- 0.02681 0.02705 0.02717 0.02881 0.03765 Eigenvalues --- 0.03919 0.05280 0.05720 0.09399 0.09499 Eigenvalues --- 0.12830 0.12937 0.14684 0.15999 0.16000 Eigenvalues --- 0.16004 0.16007 0.16035 0.20203 0.21954 Eigenvalues --- 0.22078 0.26957 0.28039 0.28575 0.36546 Eigenvalues --- 0.37136 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37233 0.37249 0.37482 0.41935 Eigenvalues --- 0.53954 0.65852 RFO step: Lambda=-1.15472035D-03 EMin= 1.71095470D-03 Quartic linear search produced a step of 0.20174. Iteration 1 RMS(Cart)= 0.11297796 RMS(Int)= 0.00770919 Iteration 2 RMS(Cart)= 0.01160070 RMS(Int)= 0.00012127 Iteration 3 RMS(Cart)= 0.00006186 RMS(Int)= 0.00011253 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011253 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03177 -0.00031 0.00001 -0.00099 -0.00098 2.03080 R2 2.02851 0.00009 0.00004 0.00009 0.00012 2.02863 R3 2.49198 -0.00313 -0.00039 -0.00407 -0.00446 2.48752 R4 2.03379 -0.00058 0.00019 -0.00176 -0.00157 2.03222 R5 2.85201 0.00075 -0.00269 0.00259 -0.00010 2.85191 R6 2.04659 0.00011 0.00018 -0.00013 0.00004 2.04664 R7 2.04786 0.00129 0.00041 0.00321 0.00363 2.05149 R8 2.96785 0.00359 -0.00146 0.00479 0.00333 2.97118 R9 2.04720 0.00015 0.00044 -0.00002 0.00042 2.04762 R10 2.05110 0.00042 0.00019 0.00065 0.00084 2.05194 R11 2.85389 0.00071 -0.00214 0.00159 -0.00055 2.85335 R12 2.03163 -0.00081 0.00064 -0.00033 0.00032 2.03195 R13 2.49149 -0.00309 -0.00032 -0.00429 -0.00461 2.48688 R14 2.03163 -0.00025 0.00003 -0.00087 -0.00083 2.03080 R15 2.02887 -0.00002 0.00009 -0.00022 -0.00013 2.02874 A1 2.02444 0.00086 -0.00133 0.00588 0.00439 2.02883 A2 2.13029 -0.00054 0.00084 -0.00346 -0.00278 2.12751 A3 2.12842 -0.00031 0.00050 -0.00214 -0.00180 2.12662 A4 2.08951 0.00006 0.00065 0.00191 0.00205 2.09156 A5 2.17371 0.00030 0.00080 0.00036 0.00065 2.17436 A6 2.01970 -0.00034 -0.00136 -0.00089 -0.00275 2.01695 A7 1.91785 -0.00250 0.00217 -0.01113 -0.00895 1.90890 A8 1.89583 -0.00157 -0.00083 0.00002 -0.00080 1.89502 A9 1.97895 0.00548 -0.00409 0.00855 0.00446 1.98341 A10 1.85869 0.00139 -0.00146 0.00917 0.00769 1.86639 A11 1.91606 -0.00130 0.00206 -0.00534 -0.00327 1.91279 A12 1.89230 -0.00172 0.00225 -0.00092 0.00130 1.89361 A13 1.90912 -0.00146 0.00230 0.00134 0.00364 1.91276 A14 1.89882 -0.00180 0.00197 -0.00739 -0.00543 1.89339 A15 1.98721 0.00594 -0.00433 0.00892 0.00459 1.99180 A16 1.85373 0.00164 -0.00256 0.01283 0.01027 1.86399 A17 1.91307 -0.00237 0.00266 -0.00562 -0.00296 1.91011 A18 1.89708 -0.00221 0.00001 -0.00979 -0.00978 1.88730 A19 2.01683 0.00053 -0.00258 0.00194 -0.00065 2.01618 A20 2.17117 0.00006 0.00261 0.00046 0.00306 2.17423 A21 2.09494 -0.00059 0.00005 -0.00236 -0.00232 2.09262 A22 2.13362 -0.00077 0.00042 -0.00537 -0.00498 2.12864 A23 2.12676 -0.00021 0.00087 -0.00147 -0.00062 2.12614 A24 2.02279 0.00098 -0.00129 0.00693 0.00561 2.02840 D1 -3.13210 -0.00037 0.00975 -0.03376 -0.02402 3.12707 D2 -0.01634 0.00044 -0.00405 0.03385 0.02982 0.01348 D3 0.00023 0.00051 0.00427 0.00432 0.00857 0.00880 D4 3.11599 0.00132 -0.00953 0.07193 0.06241 -3.10478 D5 0.15420 -0.00033 -0.04376 -0.05384 -0.09758 0.05661 D6 2.18115 -0.00094 -0.04477 -0.04900 -0.09376 2.08739 D7 -1.99719 -0.00067 -0.04518 -0.04461 -0.08977 -2.08697 D8 -3.01230 0.00046 -0.05710 0.01136 -0.04575 -3.05805 D9 -0.98534 -0.00015 -0.05811 0.01621 -0.04193 -1.02727 D10 1.11950 0.00011 -0.05853 0.02059 -0.03794 1.08156 D11 -2.12455 -0.00004 -0.00040 0.04121 0.04081 -2.08375 D12 2.14073 -0.00020 0.00032 0.02927 0.02959 2.17032 D13 0.02223 -0.00004 0.00177 0.04121 0.04298 0.06521 D14 2.00626 0.00027 -0.00189 0.05362 0.05174 2.05800 D15 -0.01164 0.00011 -0.00117 0.04168 0.04052 0.02888 D16 -2.13015 0.00028 0.00028 0.05362 0.05391 -2.07623 D17 -0.01772 0.00029 -0.00250 0.04610 0.04360 0.02588 D18 -2.03562 0.00013 -0.00177 0.03416 0.03238 -2.00324 D19 2.12906 0.00030 -0.00032 0.04610 0.04577 2.17483 D20 0.87906 0.00048 0.04426 0.14241 0.18668 1.06573 D21 -2.28655 0.00053 0.04725 0.14428 0.19154 -2.09502 D22 3.02367 0.00100 0.04623 0.14623 0.19245 -3.06706 D23 -0.14193 0.00104 0.04922 0.14810 0.19731 0.05538 D24 -1.24042 0.00043 0.04464 0.15301 0.19765 -1.04277 D25 1.87716 0.00047 0.04762 0.15489 0.20250 2.07966 D26 0.04350 -0.00046 -0.00207 -0.01679 -0.01886 0.02464 D27 -3.10607 -0.00014 -0.00294 -0.00319 -0.00614 -3.11221 D28 -3.12312 -0.00040 0.00099 -0.01478 -0.01378 -3.13689 D29 0.01049 -0.00008 0.00012 -0.00118 -0.00106 0.00944 Item Value Threshold Converged? Maximum Force 0.005942 0.000450 NO RMS Force 0.001470 0.000300 NO Maximum Displacement 0.401566 0.001800 NO RMS Displacement 0.114048 0.001200 NO Predicted change in Energy=-8.304290D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.460946 4.044717 -0.030386 2 1 0 -0.417049 3.443320 -0.179787 3 1 0 0.325407 5.107512 -0.097536 4 6 0 1.641282 3.508032 0.196601 5 1 0 2.500560 4.141137 0.328171 6 6 0 1.910140 2.024269 0.257726 7 1 0 0.999188 1.484442 0.030309 8 1 0 2.629181 1.770954 -0.515152 9 6 0 2.476555 1.542688 1.643119 10 1 0 3.454944 1.099151 1.501297 11 1 0 1.829411 0.759370 2.026089 12 6 0 2.564586 2.631210 2.685830 13 1 0 1.630664 3.090612 2.955875 14 6 0 3.678350 3.015378 3.272170 15 1 0 4.630167 2.582042 3.024898 16 1 0 3.686201 3.777330 4.028414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074651 0.000000 3 H 1.073506 1.824155 0.000000 4 C 1.316338 2.093461 2.091980 0.000000 5 H 2.073134 3.042600 2.417933 1.075403 0.000000 6 C 2.503074 2.760603 3.484822 1.509164 2.198793 7 H 2.616944 2.426328 3.687406 2.129519 3.066083 8 H 3.179031 3.491245 4.076076 2.121315 2.519029 9 C 3.622630 3.912586 4.512792 2.579278 2.912319 10 H 4.470619 4.828406 5.330782 3.285470 3.397168 11 H 4.110388 4.137156 5.067362 3.307199 3.843139 12 C 3.714988 4.214431 4.346622 2.795992 2.800453 13 H 3.346089 3.761636 3.885216 2.790690 2.960600 14 C 4.724204 5.373215 5.193667 3.721758 3.364766 15 H 5.371832 6.040380 5.887152 4.217838 3.773372 16 H 5.191110 5.887035 5.485234 4.351668 3.902550 6 7 8 9 10 6 C 0.000000 7 H 1.083035 0.000000 8 H 1.085601 1.742553 0.000000 9 C 1.572278 2.187958 2.175669 0.000000 10 H 2.188317 2.888424 2.280191 1.083552 0.000000 11 H 2.175683 2.279943 2.849709 1.085840 1.741614 12 C 2.586960 3.288972 3.315192 1.509926 2.131446 13 H 2.914653 3.396687 3.845330 2.198847 3.067526 14 C 3.632594 4.475638 4.122276 2.503385 2.618746 15 H 3.920064 4.832835 4.146537 2.761814 2.429295 16 H 4.521693 5.335000 5.078074 3.485184 3.689505 11 12 13 14 15 11 H 0.000000 12 C 2.116489 0.000000 13 H 2.517676 1.075260 0.000000 14 C 3.171887 1.315998 2.073336 0.000000 15 H 3.487692 2.093803 3.043095 1.074653 0.000000 16 H 4.070020 2.091446 2.418089 1.073563 1.823960 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 -2.348575 -0.810129 -0.215326 2 1 0 -2.852871 -0.256521 -0.986091 3 1 0 -2.739031 -1.786495 0.000703 4 6 0 -1.325709 -0.309455 0.444837 5 1 0 -0.853960 -0.887580 1.219251 6 6 0 -0.756444 1.070679 0.224060 7 1 0 -1.354547 1.592316 -0.512915 8 1 0 -0.837357 1.630460 1.150681 9 6 0 0.749928 1.066731 -0.226370 10 1 0 1.348954 1.597635 0.503968 11 1 0 0.831805 1.616799 -1.158984 12 6 0 1.325917 -0.312264 -0.441980 13 1 0 0.846831 -0.900429 -1.204032 14 6 0 2.356057 -0.802280 0.214180 15 1 0 2.856941 -0.245276 0.984726 16 1 0 2.746197 -1.780600 0.006284 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3936890 2.0891433 1.7384989 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 218.6516074275 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) = -231.685000972 A.U. after 13 cycles Convg = 0.2609D-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 0.000098899 0.000015334 -0.001341390 2 1 -0.000155307 -0.000115764 0.000525615 3 1 -0.000018815 0.000003901 0.000881963 4 6 0.000459607 0.000928261 -0.003010525 5 1 -0.000377464 -0.000036449 0.000902925 6 6 -0.000735349 -0.000179395 0.000546635 7 1 -0.000400638 0.000287471 0.000306776 8 1 0.000063199 0.000174053 0.000257486 9 6 0.000858220 -0.001678044 0.000534675 10 1 0.000183784 0.000831328 0.000135042 11 1 -0.000106946 -0.000024466 -0.000541299 12 6 -0.000479171 -0.000724309 0.000903790 13 1 0.000253653 0.000235378 -0.000132450 14 6 0.000443251 0.000321416 0.000362000 15 1 -0.000025868 -0.000290966 0.000011339 16 1 -0.000061056 0.000252252 -0.000342582 ------------------------------------------------------------------- Cartesian Forces: Max 0.003010525 RMS 0.000686203 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002412912 RMS 0.000511738 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 6 DE= -6.06D-04 DEPred=-8.30D-04 R= 7.29D-01 SS= 1.41D+00 RLast= 5.32D-01 DXNew= 2.4000D+00 1.5947D+00 Trust test= 7.29D-01 RLast= 5.32D-01 DXMaxT set to 1.59D+00 ITU= 1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00203 0.00303 0.00340 0.01263 0.01930 Eigenvalues --- 0.02666 0.02681 0.02706 0.03312 0.03759 Eigenvalues --- 0.03963 0.05260 0.05611 0.09435 0.09535 Eigenvalues --- 0.12719 0.12954 0.14467 0.15963 0.16000 Eigenvalues --- 0.16001 0.16008 0.16015 0.20195 0.22060 Eigenvalues --- 0.22115 0.26652 0.28058 0.28550 0.34029 Eigenvalues --- 0.37132 0.37221 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37239 0.37251 0.37471 0.38149 Eigenvalues --- 0.53946 0.64751 RFO step: Lambda=-2.48205051D-04 EMin= 2.02959070D-03 Quartic linear search produced a step of -0.06978. Iteration 1 RMS(Cart)= 0.02824460 RMS(Int)= 0.00035848 Iteration 2 RMS(Cart)= 0.00085764 RMS(Int)= 0.00002508 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00002508 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03080 0.00012 0.00007 0.00013 0.00020 2.03099 R2 2.02863 -0.00005 -0.00001 -0.00007 -0.00008 2.02855 R3 2.48752 0.00002 0.00031 -0.00101 -0.00070 2.48682 R4 2.03222 -0.00021 0.00011 -0.00096 -0.00085 2.03137 R5 2.85191 0.00086 0.00001 0.00372 0.00373 2.85564 R6 2.04664 0.00013 0.00000 0.00041 0.00041 2.04704 R7 2.05149 -0.00018 -0.00025 0.00049 0.00024 2.05172 R8 2.97118 0.00153 -0.00023 0.00493 0.00470 2.97587 R9 2.04762 -0.00019 -0.00003 -0.00047 -0.00050 2.04711 R10 2.05194 -0.00011 -0.00006 0.00005 -0.00001 2.05193 R11 2.85335 0.00041 0.00004 0.00144 0.00148 2.85483 R12 2.03195 -0.00015 -0.00002 0.00011 0.00009 2.03203 R13 2.48688 0.00040 0.00032 -0.00056 -0.00023 2.48664 R14 2.03080 0.00009 0.00006 0.00007 0.00012 2.03092 R15 2.02874 -0.00006 0.00001 -0.00020 -0.00020 2.02855 A1 2.02883 0.00014 -0.00031 0.00193 0.00152 2.03036 A2 2.12751 0.00000 0.00019 -0.00059 -0.00050 2.12702 A3 2.12662 -0.00012 0.00013 -0.00084 -0.00082 2.12580 A4 2.09156 -0.00001 -0.00014 0.00027 0.00010 2.09166 A5 2.17436 -0.00015 -0.00005 0.00001 -0.00007 2.17429 A6 2.01695 0.00017 0.00019 0.00010 0.00026 2.01721 A7 1.90890 -0.00084 0.00062 -0.00388 -0.00326 1.90564 A8 1.89502 -0.00082 0.00006 -0.00290 -0.00283 1.89219 A9 1.98341 0.00241 -0.00031 0.00997 0.00966 1.99307 A10 1.86639 0.00054 -0.00054 0.00345 0.00290 1.86929 A11 1.91279 -0.00057 0.00023 -0.00223 -0.00200 1.91078 A12 1.89361 -0.00082 -0.00009 -0.00471 -0.00480 1.88881 A13 1.91276 0.00000 -0.00025 0.00055 0.00030 1.91306 A14 1.89339 -0.00066 0.00038 -0.00568 -0.00530 1.88809 A15 1.99180 0.00073 -0.00032 0.00214 0.00182 1.99363 A16 1.86399 0.00034 -0.00072 0.00647 0.00576 1.86975 A17 1.91011 -0.00062 0.00021 -0.00499 -0.00478 1.90533 A18 1.88730 0.00019 0.00068 0.00188 0.00257 1.88987 A19 2.01618 0.00026 0.00005 0.00120 0.00119 2.01737 A20 2.17423 -0.00016 -0.00021 -0.00012 -0.00039 2.17384 A21 2.09262 -0.00010 0.00016 -0.00076 -0.00065 2.09197 A22 2.12864 -0.00016 0.00035 -0.00206 -0.00171 2.12693 A23 2.12614 -0.00004 0.00004 -0.00043 -0.00038 2.12575 A24 2.02840 0.00020 -0.00039 0.00249 0.00210 2.03050 D1 3.12707 0.00081 0.00168 0.02245 0.02413 -3.13199 D2 0.01348 0.00012 -0.00208 0.00524 0.00316 0.01664 D3 0.00880 -0.00041 -0.00060 -0.00408 -0.00468 0.00412 D4 -3.10478 -0.00109 -0.00436 -0.02129 -0.02565 -3.13043 D5 0.05661 0.00042 0.00681 -0.03010 -0.02329 0.03332 D6 2.08739 0.00015 0.00654 -0.02973 -0.02319 2.06420 D7 -2.08697 0.00009 0.00626 -0.03128 -0.02502 -2.11199 D8 -3.05805 -0.00024 0.00319 -0.04665 -0.04346 -3.10150 D9 -1.02727 -0.00051 0.00293 -0.04628 -0.04336 -1.07063 D10 1.08156 -0.00057 0.00265 -0.04783 -0.04518 1.03637 D11 -2.08375 0.00032 -0.00285 0.06266 0.05982 -2.02393 D12 2.17032 0.00028 -0.00206 0.05782 0.05576 2.22608 D13 0.06521 0.00004 -0.00300 0.05809 0.05510 0.12031 D14 2.05800 0.00013 -0.00361 0.06236 0.05875 2.11675 D15 0.02888 0.00010 -0.00283 0.05751 0.05469 0.08356 D16 -2.07623 -0.00014 -0.00376 0.05779 0.05403 -2.02221 D17 0.02588 0.00026 -0.00304 0.06212 0.05908 0.08496 D18 -2.00324 0.00023 -0.00226 0.05728 0.05501 -1.94823 D19 2.17483 -0.00001 -0.00319 0.05755 0.05436 2.22919 D20 1.06573 -0.00034 -0.01303 -0.01051 -0.02354 1.04219 D21 -2.09502 -0.00002 -0.01336 0.00912 -0.00424 -2.09925 D22 -3.06706 -0.00029 -0.01343 -0.01208 -0.02551 -3.09257 D23 0.05538 0.00003 -0.01377 0.00755 -0.00621 0.04917 D24 -1.04277 -0.00011 -0.01379 -0.00602 -0.01982 -1.06259 D25 2.07966 0.00021 -0.01413 0.01362 -0.00051 2.07915 D26 0.02464 -0.00035 0.00132 -0.01983 -0.01851 0.00613 D27 -3.11221 -0.00052 0.00043 -0.02123 -0.02079 -3.13301 D28 -3.13689 -0.00002 0.00096 0.00063 0.00159 -3.13531 D29 0.00944 -0.00018 0.00007 -0.00077 -0.00070 0.00874 Item Value Threshold Converged? Maximum Force 0.002413 0.000450 NO RMS Force 0.000512 0.000300 NO Maximum Displacement 0.076951 0.001800 NO RMS Displacement 0.028081 0.001200 NO Predicted change in Energy=-1.330123D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.472251 4.057172 -0.046765 2 1 0 -0.414551 3.465554 -0.183396 3 1 0 0.347906 5.121848 -0.104432 4 6 0 1.645350 3.507542 0.184582 5 1 0 2.509772 4.130883 0.325097 6 6 0 1.894266 2.019202 0.264723 7 1 0 0.968190 1.492356 0.069160 8 1 0 2.589984 1.744953 -0.522401 9 6 0 2.491944 1.537920 1.639869 10 1 0 3.483196 1.130216 1.482695 11 1 0 1.870131 0.730969 2.015659 12 6 0 2.560506 2.615024 2.696936 13 1 0 1.619844 3.059488 2.968762 14 6 0 3.669099 3.020563 3.278387 15 1 0 4.626982 2.602854 3.027390 16 1 0 3.665664 3.785621 4.031375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074755 0.000000 3 H 1.073463 1.825071 0.000000 4 C 1.315969 2.092932 2.091141 0.000000 5 H 2.072488 3.041857 2.416645 1.074952 0.000000 6 C 2.504490 2.761047 3.486246 1.511138 2.200383 7 H 2.614895 2.422657 3.686204 2.129048 3.066562 8 H 3.171336 3.478882 4.074927 2.121056 2.533248 9 C 3.642873 3.935452 4.525928 2.591138 2.907301 10 H 4.469016 4.839638 5.318095 3.273294 3.360296 11 H 4.155874 4.187311 5.108011 3.333576 3.850526 12 C 3.737445 4.227372 4.362044 2.818869 2.815319 13 H 3.377239 3.773560 3.913525 2.820117 2.988113 14 C 4.727688 5.371979 5.185478 3.728852 3.361364 15 H 5.369102 6.039077 5.870616 4.217837 3.757637 16 H 5.186796 5.874938 5.467899 4.353942 3.897664 6 7 8 9 10 6 C 0.000000 7 H 1.083249 0.000000 8 H 1.085726 1.744696 0.000000 9 C 1.574763 2.188842 2.174370 0.000000 10 H 2.190537 2.907659 2.279504 1.083285 0.000000 11 H 2.173914 2.276415 2.826322 1.085835 1.745115 12 C 2.591243 3.271248 3.334969 1.510710 2.128472 13 H 2.910211 3.359799 3.854528 2.200382 3.066360 14 C 3.637984 4.464243 4.151826 2.503730 2.613901 15 H 3.929468 4.834366 4.181671 2.760016 2.421361 16 H 4.521698 5.313622 5.104731 3.485553 3.685137 11 12 13 14 15 11 H 0.000000 12 C 2.119061 0.000000 13 H 2.528448 1.075305 0.000000 14 C 3.173800 1.315875 2.072879 0.000000 15 H 3.482496 2.092766 3.042175 1.074718 0.000000 16 H 4.076511 2.091028 2.416981 1.073460 1.825118 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 2.356991 -0.811750 0.209925 2 1 0 2.854785 -0.267685 0.991777 3 1 0 2.736455 -1.792990 -0.003375 4 6 0 1.334550 -0.305900 -0.446204 5 1 0 0.855187 -0.882369 -1.216539 6 6 0 0.758784 1.070744 -0.207707 7 1 0 1.340806 1.572680 0.555666 8 1 0 0.863201 1.649051 -1.120646 9 6 0 -0.760960 1.072097 0.204915 10 1 0 -1.344676 1.571188 -0.559082 11 1 0 -0.863974 1.652948 1.116528 12 6 0 -1.337715 -0.302323 0.451019 13 1 0 -0.862370 -0.873014 1.228606 14 6 0 -2.351839 -0.815769 -0.211892 15 1 0 -2.846847 -0.276314 -0.998641 16 1 0 -2.731436 -1.796087 0.005363 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3682147 2.0806843 1.7296463 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 218.3820247816 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) = -231.685187586 A.U. after 12 cycles Convg = 0.7804D-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 -0.000570815 -0.000022421 0.000575348 2 1 -0.000022168 0.000042385 -0.000261335 3 1 0.000039907 -0.000055776 -0.000235956 4 6 0.001322278 -0.000447572 0.000097419 5 1 0.000107089 0.000150837 0.000066494 6 6 -0.000526994 0.000271477 0.000069387 7 1 -0.000120054 0.000242567 0.000117409 8 1 -0.000312207 -0.000341927 0.000089500 9 6 0.000203791 -0.000204441 0.000638923 10 1 0.000009197 0.000299162 -0.000130020 11 1 0.000505910 -0.000324426 -0.000470786 12 6 -0.001290560 0.000426937 -0.000986869 13 1 0.000082196 0.000020810 0.000044560 14 6 0.000462412 -0.000000939 0.000305192 15 1 0.000092762 0.000081198 -0.000003950 16 1 0.000017256 -0.000137870 0.000084685 ------------------------------------------------------------------- Cartesian Forces: Max 0.001322278 RMS 0.000403405 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001009720 RMS 0.000274380 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 5 6 7 DE= -1.87D-04 DEPred=-1.33D-04 R= 1.40D+00 SS= 1.41D+00 RLast= 2.00D-01 DXNew= 2.6819D+00 6.0053D-01 Trust test= 1.40D+00 RLast= 2.00D-01 DXMaxT set to 1.59D+00 ITU= 1 1 1 1 1 0 0 Eigenvalues --- 0.00045 0.00295 0.00361 0.01326 0.01912 Eigenvalues --- 0.02680 0.02705 0.02725 0.03747 0.03872 Eigenvalues --- 0.04311 0.05326 0.05897 0.09438 0.09556 Eigenvalues --- 0.12872 0.13203 0.14668 0.15988 0.16001 Eigenvalues --- 0.16002 0.16008 0.16099 0.20154 0.22046 Eigenvalues --- 0.22356 0.27167 0.28207 0.28900 0.37039 Eigenvalues --- 0.37132 0.37219 0.37230 0.37230 0.37230 Eigenvalues --- 0.37232 0.37239 0.37353 0.37523 0.50735 Eigenvalues --- 0.53973 0.67737 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-3.27928725D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.83369 -0.83369 Iteration 1 RMS(Cart)= 0.12749566 RMS(Int)= 0.10904259 Iteration 2 RMS(Cart)= 0.11432202 RMS(Int)= 0.03557511 Iteration 3 RMS(Cart)= 0.05752678 RMS(Int)= 0.00135570 Iteration 4 RMS(Cart)= 0.00231997 RMS(Int)= 0.00028524 Iteration 5 RMS(Cart)= 0.00000220 RMS(Int)= 0.00028524 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00028524 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03099 0.00003 0.00016 0.00063 0.00079 2.03179 R2 2.02855 -0.00005 -0.00007 -0.00023 -0.00029 2.02826 R3 2.48682 0.00046 -0.00058 -0.00587 -0.00645 2.48037 R4 2.03137 0.00018 -0.00071 -0.00243 -0.00314 2.02822 R5 2.85564 -0.00048 0.00311 0.00721 0.01032 2.86596 R6 2.04704 -0.00004 0.00034 0.00214 0.00248 2.04952 R7 2.05172 -0.00018 0.00020 0.00282 0.00302 2.05474 R8 2.97587 -0.00047 0.00391 0.01770 0.02162 2.99749 R9 2.04711 -0.00009 -0.00042 -0.00099 -0.00142 2.04570 R10 2.05193 -0.00021 -0.00001 0.00037 0.00036 2.05230 R11 2.85483 -0.00014 0.00124 0.00182 0.00306 2.85789 R12 2.03203 -0.00005 0.00007 0.00034 0.00041 2.03244 R13 2.48664 0.00064 -0.00019 -0.00367 -0.00386 2.48278 R14 2.03092 0.00005 0.00010 0.00059 0.00069 2.03161 R15 2.02855 -0.00004 -0.00016 -0.00070 -0.00086 2.02768 A1 2.03036 -0.00006 0.00127 0.00422 0.00455 2.03491 A2 2.12702 0.00010 -0.00042 -0.00100 -0.00235 2.12467 A3 2.12580 -0.00004 -0.00068 -0.00346 -0.00508 2.12072 A4 2.09166 0.00013 0.00008 0.00206 0.00145 2.09311 A5 2.17429 -0.00037 -0.00006 -0.00055 -0.00131 2.17298 A6 2.01721 0.00024 0.00022 -0.00121 -0.00169 2.01552 A7 1.90564 0.00032 -0.00272 -0.01114 -0.01398 1.89166 A8 1.89219 0.00019 -0.00236 -0.01284 -0.01497 1.87722 A9 1.99307 -0.00076 0.00806 0.03285 0.04102 2.03409 A10 1.86929 -0.00014 0.00242 0.01227 0.01452 1.88381 A11 1.91078 0.00027 -0.00167 -0.00395 -0.00566 1.90513 A12 1.88881 0.00014 -0.00400 -0.01819 -0.02203 1.86678 A13 1.91306 0.00015 0.00025 0.00203 0.00228 1.91534 A14 1.88809 0.00017 -0.00442 -0.02162 -0.02601 1.86208 A15 1.99363 -0.00101 0.00152 0.00388 0.00540 1.99902 A16 1.86975 -0.00020 0.00480 0.02190 0.02677 1.89652 A17 1.90533 0.00048 -0.00398 -0.01307 -0.01704 1.88829 A18 1.88987 0.00045 0.00214 0.00840 0.01055 1.90042 A19 2.01737 0.00018 0.00100 0.00275 0.00312 2.02049 A20 2.17384 -0.00020 -0.00032 0.00128 0.00033 2.17417 A21 2.09197 0.00002 -0.00054 -0.00404 -0.00520 2.08677 A22 2.12693 0.00009 -0.00143 -0.00617 -0.00760 2.11933 A23 2.12575 -0.00001 -0.00032 -0.00063 -0.00095 2.12480 A24 2.03050 -0.00008 0.00175 0.00680 0.00854 2.03904 D1 -3.13199 -0.00021 0.02012 0.06067 0.08078 -3.05121 D2 0.01664 -0.00022 0.00264 0.00814 0.01071 0.02736 D3 0.00412 0.00021 -0.00390 0.00562 0.00178 0.00590 D4 -3.13043 0.00021 -0.02138 -0.04692 -0.06829 3.08446 D5 0.03332 -0.00005 -0.01942 -0.17848 -0.19799 -0.16467 D6 2.06420 0.00007 -0.01933 -0.17704 -0.19635 1.86785 D7 -2.11199 -0.00010 -0.02086 -0.18803 -0.20891 -2.32090 D8 -3.10150 -0.00005 -0.03623 -0.22901 -0.26527 2.91641 D9 -1.07063 0.00007 -0.03614 -0.22757 -0.26362 -1.33425 D10 1.03637 -0.00011 -0.03767 -0.23856 -0.27619 0.76018 D11 -2.02393 0.00034 0.04987 0.46401 0.51397 -1.50996 D12 2.22608 0.00040 0.04648 0.44893 0.49552 2.72160 D13 0.12031 0.00036 0.04594 0.45123 0.49726 0.61757 D14 2.11675 0.00026 0.04898 0.45825 0.50721 2.62396 D15 0.08356 0.00032 0.04559 0.44317 0.48876 0.57233 D16 -2.02221 0.00028 0.04504 0.44547 0.49050 -1.53171 D17 0.08496 0.00019 0.04925 0.45594 0.50510 0.59006 D18 -1.94823 0.00026 0.04586 0.44086 0.48665 -1.46157 D19 2.22919 0.00021 0.04532 0.44316 0.48839 2.71758 D20 1.04219 0.00003 -0.01963 0.00710 -0.01259 1.02961 D21 -2.09925 -0.00012 -0.00353 0.05475 0.05127 -2.04799 D22 -3.09257 -0.00012 -0.02127 0.00252 -0.01879 -3.11136 D23 0.04917 -0.00027 -0.00518 0.05016 0.04506 0.09423 D24 -1.06259 0.00015 -0.01652 0.02611 0.00952 -1.05307 D25 2.07915 0.00000 -0.00043 0.07376 0.07338 2.15253 D26 0.00613 0.00014 -0.01543 -0.05796 -0.07330 -0.06717 D27 -3.13301 0.00021 -0.01734 -0.05458 -0.07182 3.07836 D28 -3.13531 -0.00002 0.00132 -0.00841 -0.00718 3.14069 D29 0.00874 0.00005 -0.00058 -0.00502 -0.00570 0.00303 Item Value Threshold Converged? Maximum Force 0.001010 0.000450 NO RMS Force 0.000274 0.000300 YES Maximum Displacement 0.822677 0.001800 NO RMS Displacement 0.275017 0.001200 NO Predicted change in Energy=-5.947429D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.593845 4.151971 -0.157949 2 1 0 -0.365650 3.667660 -0.186461 3 1 0 0.597289 5.218709 -0.276467 4 6 0 1.695382 3.487045 0.101471 5 1 0 2.625862 4.011886 0.204899 6 6 0 1.757967 1.992531 0.351652 7 1 0 0.744190 1.618549 0.444734 8 1 0 2.205660 1.531608 -0.525499 9 6 0 2.604807 1.518687 1.606393 10 1 0 3.643868 1.405444 1.324587 11 1 0 2.215547 0.547212 1.896516 12 6 0 2.537207 2.448620 2.797103 13 1 0 1.554768 2.624146 3.198043 14 6 0 3.567909 3.085790 3.304861 15 1 0 4.562969 2.932570 2.927790 16 1 0 3.458912 3.779737 4.115968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075175 0.000000 3 H 1.073307 1.827869 0.000000 4 C 1.312558 2.088870 2.085019 0.000000 5 H 2.068907 3.036577 2.408992 1.073289 0.000000 6 C 2.505604 2.757784 3.485675 1.516601 2.202856 7 H 2.608459 2.414334 3.674624 2.124588 3.053895 8 H 3.098281 3.359956 4.030333 2.115942 2.619510 9 C 3.753805 4.081179 4.611448 2.639371 2.860187 10 H 4.363938 4.845319 5.136730 3.102526 3.013897 11 H 4.454776 4.553961 5.400323 3.483587 3.877356 12 C 3.925607 4.337544 4.569847 3.008892 3.028396 13 H 3.810552 4.028870 4.440804 3.217628 3.468714 14 C 4.687521 5.291577 5.118578 3.732167 3.369699 15 H 5.173265 5.876240 5.587514 4.064306 3.511615 16 H 5.158831 5.757667 5.436268 4.394530 4.005537 6 7 8 9 10 6 C 0.000000 7 H 1.084560 0.000000 8 H 1.087324 1.756361 0.000000 9 C 1.586203 2.195750 2.168973 0.000000 10 H 2.201793 3.037710 2.346737 1.082537 0.000000 11 H 2.164470 2.328159 2.614438 1.086028 1.761751 12 C 2.606810 3.072063 3.462732 1.512328 2.116888 13 H 2.922699 3.041213 3.934725 2.204081 3.059315 14 C 3.632155 4.278611 4.352339 2.503632 2.598233 15 H 3.922779 4.740811 4.409626 2.753099 2.397315 16 H 4.500822 5.051575 5.307347 3.484223 3.669235 11 12 13 14 15 11 H 0.000000 12 C 2.128350 0.000000 13 H 2.538554 1.075523 0.000000 14 C 3.202607 1.313830 2.068154 0.000000 15 H 3.501977 2.086863 3.036022 1.075083 0.000000 16 H 4.113531 2.088257 2.409095 1.073004 1.829863 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 2.398267 -0.822820 0.195420 2 1 0 2.836747 -0.363556 1.063068 3 1 0 2.774402 -1.790167 -0.077983 4 6 0 1.391369 -0.272994 -0.442276 5 1 0 0.922041 -0.795513 -1.253851 6 6 0 0.760633 1.054933 -0.069634 7 1 0 1.165078 1.369442 0.886284 8 1 0 1.064008 1.783506 -0.817576 9 6 0 -0.823684 1.093150 -0.002425 10 1 0 -1.226451 1.301043 -0.985505 11 1 0 -1.088052 1.910927 0.661508 12 6 0 -1.461395 -0.178918 0.509732 13 1 0 -1.166759 -0.484586 1.497915 14 6 0 -2.271925 -0.940493 -0.189692 15 1 0 -2.586318 -0.663678 -1.179810 16 1 0 -2.654286 -1.864562 0.199196 --------------------------------------------------------------------- Rotational constants (GHZ): 6.1582345 2.0395317 1.6931780 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 217.0140119748 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) = -231.686540975 A.U. after 13 cycles Convg = 0.5251D-08 -V/T = 2.0020 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 -0.004177034 0.002192817 0.005044512 2 1 0.000189206 0.000349901 -0.002615428 3 1 -0.000290218 -0.000386065 -0.003210766 4 6 0.007777058 -0.005223753 0.013116482 5 1 0.002098466 0.000999938 -0.003257638 6 6 0.001422395 -0.000566057 0.001825807 7 1 0.000961166 -0.001250814 -0.000162081 8 1 -0.001827270 -0.003190117 0.001191407 9 6 -0.003669323 0.006686309 -0.002818550 10 1 -0.000014260 -0.001712685 -0.002302022 11 1 0.002962853 -0.001063128 -0.001646672 12 6 -0.008661190 0.003753675 -0.007773466 13 1 -0.000705443 -0.000381313 0.000399479 14 6 0.002840889 -0.000836189 0.001015990 15 1 0.000171248 0.001809057 0.000011263 16 1 0.000921455 -0.001181576 0.001181681 ------------------------------------------------------------------- Cartesian Forces: Max 0.013116482 RMS 0.003588897 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.014837470 RMS 0.003479320 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -1.35D-03 DEPred=-5.95D-04 R= 2.28D+00 SS= 1.41D+00 RLast= 1.61D+00 DXNew= 2.6819D+00 4.8372D+00 Trust test= 2.28D+00 RLast= 1.61D+00 DXMaxT set to 2.68D+00 ITU= 1 1 1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00011 0.00296 0.00358 0.01325 0.01968 Eigenvalues --- 0.02684 0.02707 0.02734 0.03636 0.03837 Eigenvalues --- 0.04509 0.05339 0.06142 0.09440 0.10095 Eigenvalues --- 0.13072 0.13351 0.14759 0.15985 0.16000 Eigenvalues --- 0.16005 0.16007 0.16179 0.20163 0.22071 Eigenvalues --- 0.22854 0.27602 0.28221 0.28897 0.37124 Eigenvalues --- 0.37161 0.37221 0.37230 0.37230 0.37230 Eigenvalues --- 0.37232 0.37240 0.37487 0.37519 0.53888 Eigenvalues --- 0.61878 1.38269 RFO step: Lambda=-9.14676996D-04 EMin= 1.07137198D-04 Quartic linear search produced a step of 0.07066. Iteration 1 RMS(Cart)= 0.09150518 RMS(Int)= 0.00340403 Iteration 2 RMS(Cart)= 0.00700838 RMS(Int)= 0.00002385 Iteration 3 RMS(Cart)= 0.00001887 RMS(Int)= 0.00002249 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002249 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03179 -0.00026 0.00006 0.00014 0.00019 2.03198 R2 2.02826 -0.00003 -0.00002 -0.00005 -0.00007 2.02818 R3 2.48037 0.00484 -0.00046 0.00014 -0.00032 2.48006 R4 2.02822 0.00199 -0.00022 0.00058 0.00036 2.02858 R5 2.86596 -0.00377 0.00073 0.00066 0.00139 2.86735 R6 2.04952 -0.00048 0.00018 0.00064 0.00082 2.05034 R7 2.05474 -0.00036 0.00021 0.00048 0.00070 2.05544 R8 2.99749 -0.01484 0.00153 -0.00597 -0.00444 2.99305 R9 2.04570 0.00076 -0.00010 0.00052 0.00042 2.04612 R10 2.05230 -0.00055 0.00003 -0.00006 -0.00003 2.05226 R11 2.85789 -0.00188 0.00022 -0.00004 0.00018 2.85806 R12 2.03244 0.00073 0.00003 -0.00027 -0.00024 2.03221 R13 2.48278 0.00384 -0.00027 0.00054 0.00027 2.48305 R14 2.03161 -0.00010 0.00005 0.00020 0.00025 2.03186 R15 2.02768 0.00004 -0.00006 -0.00015 -0.00021 2.02747 A1 2.03491 -0.00098 0.00032 -0.00042 -0.00017 2.03473 A2 2.12467 0.00063 -0.00017 0.00026 0.00003 2.12469 A3 2.12072 0.00069 -0.00036 -0.00003 -0.00046 2.12025 A4 2.09311 -0.00004 0.00010 -0.00098 -0.00093 2.09218 A5 2.17298 -0.00098 -0.00009 -0.00102 -0.00117 2.17181 A6 2.01552 0.00114 -0.00012 0.00180 0.00162 2.01714 A7 1.89166 0.00605 -0.00099 0.00220 0.00120 1.89287 A8 1.87722 0.00567 -0.00106 0.00253 0.00150 1.87872 A9 2.03409 -0.01477 0.00290 0.00230 0.00521 2.03930 A10 1.88381 -0.00278 0.00103 0.00158 0.00258 1.88639 A11 1.90513 0.00312 -0.00040 -0.00166 -0.00207 1.90306 A12 1.86678 0.00320 -0.00156 -0.00698 -0.00852 1.85826 A13 1.91534 0.00079 0.00016 -0.00290 -0.00274 1.91259 A14 1.86208 0.00301 -0.00184 -0.00601 -0.00784 1.85424 A15 1.99902 -0.00961 0.00038 -0.00150 -0.00112 1.99790 A16 1.89652 -0.00244 0.00189 0.00278 0.00465 1.90117 A17 1.88829 0.00553 -0.00120 0.00175 0.00054 1.88883 A18 1.90042 0.00283 0.00075 0.00616 0.00689 1.90732 A19 2.02049 0.00011 0.00022 0.00220 0.00238 2.02287 A20 2.17417 -0.00053 0.00002 -0.00083 -0.00085 2.17332 A21 2.08677 0.00050 -0.00037 -0.00135 -0.00176 2.08501 A22 2.11933 0.00123 -0.00054 0.00005 -0.00049 2.11885 A23 2.12480 0.00008 -0.00007 -0.00013 -0.00020 2.12461 A24 2.03904 -0.00132 0.00060 0.00008 0.00069 2.03973 D1 -3.05121 -0.00338 0.00571 0.00359 0.00930 -3.04191 D2 0.02736 -0.00103 0.00076 -0.00038 0.00038 0.02773 D3 0.00590 0.00158 0.00013 0.00072 0.00084 0.00674 D4 3.08446 0.00392 -0.00483 -0.00326 -0.00808 3.07639 D5 -0.16467 -0.00226 -0.01399 -0.03623 -0.05022 -0.21489 D6 1.86785 0.00060 -0.01387 -0.03189 -0.04576 1.82209 D7 -2.32090 -0.00060 -0.01476 -0.03750 -0.05226 -2.37316 D8 2.91641 -0.00005 -0.01874 -0.04013 -0.05888 2.85754 D9 -1.33425 0.00282 -0.01863 -0.03579 -0.05442 -1.38867 D10 0.76018 0.00161 -0.01952 -0.04140 -0.06092 0.69927 D11 -1.50996 0.00006 0.03632 0.13155 0.16787 -1.34208 D12 2.72160 0.00085 0.03501 0.13315 0.16817 2.88977 D13 0.61757 0.00109 0.03514 0.13056 0.16571 0.78328 D14 2.62396 0.00033 0.03584 0.12825 0.16410 2.78806 D15 0.57233 0.00112 0.03454 0.12986 0.16440 0.73673 D16 -1.53171 0.00136 0.03466 0.12727 0.16194 -1.36977 D17 0.59006 0.00027 0.03569 0.13102 0.16670 0.75675 D18 -1.46157 0.00106 0.03439 0.13262 0.16700 -1.29458 D19 2.71758 0.00130 0.03451 0.13004 0.16453 2.88211 D20 1.02961 0.00097 -0.00089 0.00125 0.00035 1.02996 D21 -2.04799 -0.00062 0.00362 0.00097 0.00460 -2.04339 D22 -3.11136 -0.00042 -0.00133 -0.00221 -0.00355 -3.11492 D23 0.09423 -0.00201 0.00318 -0.00249 0.00069 0.09492 D24 -1.05307 0.00134 0.00067 0.00549 0.00617 -1.04690 D25 2.15253 -0.00025 0.00518 0.00521 0.01041 2.16294 D26 -0.06717 0.00195 -0.00518 -0.00019 -0.00536 -0.07253 D27 3.07836 0.00235 -0.00507 -0.00255 -0.00762 3.07074 D28 3.14069 0.00032 -0.00051 -0.00060 -0.00112 3.13957 D29 0.00303 0.00072 -0.00040 -0.00296 -0.00338 -0.00034 Item Value Threshold Converged? Maximum Force 0.014837 0.000450 NO RMS Force 0.003479 0.000300 NO Maximum Displacement 0.270121 0.001800 NO RMS Displacement 0.091214 0.001200 NO Predicted change in Energy=-6.186166D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.626361 4.172737 -0.195238 2 1 0 -0.351794 3.726748 -0.172291 3 1 0 0.667181 5.232702 -0.358679 4 6 0 1.708454 3.477225 0.064966 5 1 0 2.659945 3.970725 0.123916 6 6 0 1.718703 1.994329 0.386250 7 1 0 0.698741 1.677134 0.576699 8 1 0 2.076671 1.468350 -0.495951 9 6 0 2.637498 1.529634 1.589771 10 1 0 3.671949 1.511086 1.270494 11 1 0 2.326729 0.518679 1.836371 12 6 0 2.539119 2.397541 2.824470 13 1 0 1.560834 2.481204 3.263146 14 6 0 3.534827 3.091208 3.328368 15 1 0 4.525747 3.029863 2.915571 16 1 0 3.399569 3.743001 4.169776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075277 0.000000 3 H 1.073268 1.827826 0.000000 4 C 1.312390 2.088821 2.084568 0.000000 5 H 2.068365 3.036089 2.407612 1.073477 0.000000 6 C 2.505355 2.756846 3.485352 1.517336 2.204744 7 H 2.613267 2.421885 3.676682 2.126433 3.051540 8 H 3.083430 3.332050 4.021922 2.117969 2.643165 9 C 3.770533 4.107071 4.625075 2.642208 2.847482 10 H 4.302135 4.814695 5.053045 3.028913 2.896311 11 H 4.513406 4.636908 5.458421 3.503303 3.867836 12 C 3.991066 4.370898 4.655613 3.077432 3.127699 13 H 3.961685 4.124530 4.635404 3.352940 3.644377 14 C 4.695176 5.269188 5.138454 3.759580 3.436201 15 H 5.117471 5.814718 5.519216 4.032769 3.487087 16 H 5.189287 5.738164 5.494730 4.447468 4.119209 6 7 8 9 10 6 C 0.000000 7 H 1.084991 0.000000 8 H 1.087692 1.758654 0.000000 9 C 1.583852 2.192453 2.160675 0.000000 10 H 2.197858 3.057595 2.380560 1.082761 0.000000 11 H 2.156407 2.362020 2.530638 1.086011 1.764852 12 C 2.603955 2.993067 3.478857 1.512422 2.117533 13 H 2.922071 2.933723 3.927184 2.205646 3.060817 14 C 3.627328 4.196984 4.402874 2.503284 2.598160 15 H 3.917818 4.684675 4.480489 2.752076 2.396234 16 H 4.494244 4.946966 5.356594 3.483700 3.668988 11 12 13 14 15 11 H 0.000000 12 C 2.133441 0.000000 13 H 2.544364 1.075397 0.000000 14 C 3.209901 1.313972 2.067126 0.000000 15 H 3.508048 2.086821 3.035218 1.075214 0.000000 16 H 4.122137 2.088177 2.407292 1.072891 1.830265 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 2.415234 -0.820776 0.197586 2 1 0 2.817804 -0.400618 1.101812 3 1 0 2.812108 -1.769556 -0.109355 4 6 0 1.419038 -0.255066 -0.442675 5 1 0 0.980040 -0.746698 -1.289983 6 6 0 0.753697 1.041624 -0.020507 7 1 0 1.083383 1.285627 0.983971 8 1 0 1.102923 1.824527 -0.689966 9 6 0 -0.828892 1.082251 -0.068973 10 1 0 -1.157747 1.197556 -1.094122 11 1 0 -1.127688 1.959244 0.497616 12 6 0 -1.505012 -0.140529 0.509899 13 1 0 -1.283178 -0.356706 1.539722 14 6 0 -2.262838 -0.966882 -0.175201 15 1 0 -2.505870 -0.780327 -1.205841 16 1 0 -2.669135 -1.856777 0.265373 --------------------------------------------------------------------- Rotational constants (GHZ): 6.1701811 2.0124969 1.6797572 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 216.6579880209 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) = -231.687366002 A.U. after 11 cycles Convg = 0.7159D-08 -V/T = 2.0020 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 -0.004100372 0.002818280 0.005486773 2 1 0.000213166 0.000211696 -0.002869113 3 1 -0.000406048 -0.000527872 -0.003490157 4 6 0.008129116 -0.005311043 0.014673995 5 1 0.002234933 0.000613819 -0.003790668 6 6 0.002118426 -0.001322173 0.001962483 7 1 0.000989581 -0.001533531 -0.000446845 8 1 -0.002164898 -0.002843633 0.001198033 9 6 -0.004612266 0.007781077 -0.003677639 10 1 0.000130631 -0.002136102 -0.002380910 11 1 0.003206334 -0.000776710 -0.001129952 12 6 -0.008708392 0.003736580 -0.007877565 13 1 -0.000965670 -0.000657567 0.000309889 14 6 0.002845701 -0.000741144 0.000618352 15 1 -0.000056767 0.001910711 0.000163514 16 1 0.001146525 -0.001222387 0.001249810 ------------------------------------------------------------------- Cartesian Forces: Max 0.014673995 RMS 0.003876045 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.016649180 RMS 0.003811103 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -8.25D-04 DEPred=-6.19D-04 R= 1.33D+00 SS= 1.41D+00 RLast= 5.15D-01 DXNew= 4.5104D+00 1.5445D+00 Trust test= 1.33D+00 RLast= 5.15D-01 DXMaxT set to 2.68D+00 ITU= 1 1 1 1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00093 0.00260 0.00302 0.01187 0.01892 Eigenvalues --- 0.02450 0.02687 0.02709 0.03044 0.03699 Eigenvalues --- 0.03899 0.05289 0.05508 0.08793 0.09680 Eigenvalues --- 0.13031 0.13147 0.14616 0.15556 0.15987 Eigenvalues --- 0.16001 0.16007 0.16010 0.20094 0.21944 Eigenvalues --- 0.22082 0.24742 0.28122 0.28504 0.29166 Eigenvalues --- 0.37131 0.37204 0.37227 0.37230 0.37230 Eigenvalues --- 0.37231 0.37235 0.37257 0.37509 0.37788 Eigenvalues --- 0.53949 0.63458 RFO step: Lambda=-1.04111243D-02 EMin= 9.31377982D-04 Quartic linear search produced a step of 0.93534. Iteration 1 RMS(Cart)= 0.16185604 RMS(Int)= 0.01489242 Iteration 2 RMS(Cart)= 0.02934811 RMS(Int)= 0.00157635 Iteration 3 RMS(Cart)= 0.00040435 RMS(Int)= 0.00155418 Iteration 4 RMS(Cart)= 0.00000017 RMS(Int)= 0.00155418 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03198 -0.00034 0.00018 -0.00069 -0.00051 2.03147 R2 2.02818 -0.00001 -0.00007 -0.00016 -0.00023 2.02796 R3 2.48006 0.00504 -0.00030 0.02187 0.02158 2.50163 R4 2.02858 0.00205 0.00033 0.01640 0.01673 2.04531 R5 2.86735 -0.00431 0.00130 -0.02772 -0.02643 2.84092 R6 2.05034 -0.00056 0.00076 -0.00020 0.00056 2.05090 R7 2.05544 -0.00031 0.00065 -0.00351 -0.00286 2.05258 R8 2.99305 -0.01605 -0.00416 -0.13104 -0.13520 2.85785 R9 2.04612 0.00086 0.00040 0.00884 0.00924 2.05536 R10 2.05226 -0.00045 -0.00003 -0.00342 -0.00345 2.04881 R11 2.85806 -0.00241 0.00017 -0.01142 -0.01125 2.84681 R12 2.03221 0.00095 -0.00022 -0.00371 -0.00393 2.02828 R13 2.48305 0.00373 0.00025 0.02001 0.02026 2.50331 R14 2.03186 -0.00022 0.00023 0.00055 0.00078 2.03264 R15 2.02747 0.00009 -0.00020 0.00030 0.00010 2.02757 A1 2.03473 -0.00101 -0.00016 -0.01400 -0.01931 2.01543 A2 2.12469 0.00064 0.00002 0.01406 0.00897 2.13367 A3 2.12025 0.00078 -0.00043 0.01531 0.00976 2.13001 A4 2.09218 -0.00006 -0.00087 -0.00949 -0.01185 2.08033 A5 2.17181 -0.00070 -0.00110 -0.01175 -0.01436 2.15745 A6 2.01714 0.00091 0.00152 0.02780 0.02778 2.04492 A7 1.89287 0.00657 0.00113 0.06762 0.06737 1.96023 A8 1.87872 0.00603 0.00141 0.06707 0.06588 1.94460 A9 2.03930 -0.01665 0.00487 -0.10246 -0.09667 1.94263 A10 1.88639 -0.00319 0.00241 -0.02262 -0.02282 1.86357 A11 1.90306 0.00362 -0.00194 0.00595 0.00573 1.90879 A12 1.85826 0.00412 -0.00797 -0.01335 -0.01982 1.83844 A13 1.91259 0.00105 -0.00257 -0.03445 -0.03613 1.87647 A14 1.85424 0.00380 -0.00733 0.00635 -0.00028 1.85396 A15 1.99790 -0.01050 -0.00105 -0.05066 -0.05094 1.94696 A16 1.90117 -0.00277 0.00435 -0.04051 -0.03851 1.86266 A17 1.88883 0.00581 0.00051 0.07279 0.07198 1.96082 A18 1.90732 0.00267 0.00645 0.04382 0.04952 1.95684 A19 2.02287 -0.00030 0.00222 0.01828 0.01812 2.04099 A20 2.17332 -0.00030 -0.00079 -0.01081 -0.01396 2.15937 A21 2.08501 0.00069 -0.00165 0.00023 -0.00375 2.08126 A22 2.11885 0.00130 -0.00045 0.02171 0.02123 2.14008 A23 2.12461 0.00013 -0.00018 0.00100 0.00080 2.12541 A24 2.03973 -0.00143 0.00064 -0.02269 -0.02207 2.01766 D1 -3.04191 -0.00374 0.00870 -0.16478 -0.15523 3.08604 D2 0.02773 -0.00109 0.00035 -0.04895 -0.04903 -0.02130 D3 0.00674 0.00169 0.00079 0.03785 0.03907 0.04582 D4 3.07639 0.00434 -0.00755 0.15368 0.14528 -3.06152 D5 -0.21489 -0.00247 -0.04697 -0.01045 -0.05982 -0.27471 D6 1.82209 0.00044 -0.04280 0.03415 -0.00692 1.81517 D7 -2.37316 -0.00050 -0.04888 0.00103 -0.04846 -2.42162 D8 2.85754 0.00004 -0.05507 0.09958 0.04295 2.90049 D9 -1.38867 0.00295 -0.05090 0.14417 0.09585 -1.29282 D10 0.69927 0.00201 -0.05698 0.11106 0.05431 0.75358 D11 -1.34208 -0.00018 0.15702 0.02875 0.18521 -1.15688 D12 2.88977 0.00045 0.15730 0.09073 0.24760 3.13737 D13 0.78328 0.00083 0.15500 0.06208 0.21696 1.00024 D14 2.78806 0.00038 0.15349 0.00921 0.16214 2.95020 D15 0.73673 0.00101 0.15377 0.07119 0.22453 0.96126 D16 -1.36977 0.00139 0.15147 0.04253 0.19390 -1.17587 D17 0.75675 0.00011 0.15592 0.03980 0.19625 0.95300 D18 -1.29458 0.00074 0.15620 0.10178 0.25864 -1.03593 D19 2.88211 0.00112 0.15389 0.07312 0.22800 3.11012 D20 1.02996 0.00115 0.00033 0.05502 0.05589 1.08585 D21 -2.04339 -0.00052 0.00430 -0.07740 -0.07310 -2.11649 D22 -3.11492 -0.00029 -0.00332 0.03058 0.02611 -3.08881 D23 0.09492 -0.00195 0.00065 -0.10185 -0.10288 -0.00796 D24 -1.04690 0.00124 0.00577 0.04865 0.05583 -0.99107 D25 2.16294 -0.00043 0.00974 -0.08377 -0.07316 2.08978 D26 -0.07253 0.00202 -0.00502 0.15115 0.14568 0.07316 D27 3.07074 0.00252 -0.00713 0.14201 0.13443 -3.07801 D28 3.13957 0.00033 -0.00105 0.01370 0.01311 -3.13050 D29 -0.00034 0.00083 -0.00316 0.00456 0.00186 0.00152 Item Value Threshold Converged? Maximum Force 0.016649 0.000450 NO RMS Force 0.003811 0.000300 NO Maximum Displacement 0.466491 0.001800 NO RMS Displacement 0.164630 0.001200 NO Predicted change in Energy=-7.100262D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.734259 4.204414 -0.099733 2 1 0 -0.275834 3.838465 -0.061818 3 1 0 0.843845 5.225686 -0.410604 4 6 0 1.778551 3.419127 0.112977 5 1 0 2.775668 3.827687 0.011588 6 6 0 1.666345 1.958768 0.451841 7 1 0 0.664941 1.684930 0.768151 8 1 0 1.906980 1.333583 -0.403156 9 6 0 2.656328 1.566218 1.525581 10 1 0 3.653877 1.669585 1.104636 11 1 0 2.502499 0.508510 1.707364 12 6 0 2.473523 2.388834 2.774314 13 1 0 1.530503 2.302768 3.279605 14 6 0 3.424610 3.144186 3.303176 15 1 0 4.385454 3.276720 2.838214 16 1 0 3.278985 3.672684 4.225504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075008 0.000000 3 H 1.073148 1.816511 0.000000 4 C 1.323808 2.104019 2.100349 0.000000 5 H 2.078862 3.052404 2.421692 1.082332 0.000000 6 C 2.493180 2.751212 3.477509 1.503352 2.217493 7 H 2.665676 2.492312 3.736097 2.162595 3.101445 8 H 3.115929 3.340004 4.034697 2.152297 2.673422 9 C 3.646379 4.034913 4.519471 2.489823 2.724089 10 H 4.049696 4.637595 4.778921 2.749751 2.573598 11 H 4.477943 4.683774 5.430347 3.396743 3.737273 12 C 3.818575 4.207617 4.565883 2.937210 3.129575 13 H 3.958559 4.097112 4.757373 3.366796 3.815199 14 C 4.465632 5.049603 4.978470 3.600343 3.423864 15 H 4.777382 5.518456 5.186163 3.774009 3.299210 16 H 5.046389 5.571835 5.462163 4.385028 4.246697 6 7 8 9 10 6 C 0.000000 7 H 1.085287 0.000000 8 H 1.086177 1.743004 0.000000 9 C 1.512310 2.133873 2.082227 0.000000 10 H 2.111883 3.007855 2.331948 1.087651 0.000000 11 H 2.092544 2.375437 2.343007 1.084183 1.742713 12 C 2.496072 2.791261 3.395709 1.506468 2.167574 13 H 2.851849 2.727329 3.826719 2.210563 3.104855 14 C 3.553424 4.021386 4.395268 2.498016 2.657177 15 H 3.850368 4.545456 4.519413 2.763820 2.474547 16 H 4.447320 4.768404 5.364540 3.480587 3.727300 11 12 13 14 15 11 H 0.000000 12 C 2.162137 0.000000 13 H 2.576058 1.073318 0.000000 14 C 3.216160 1.324696 2.072723 0.000000 15 H 3.533741 2.109006 3.048631 1.075628 0.000000 16 H 4.117761 2.098332 2.414246 1.072943 1.818140 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 2.286257 -0.883609 0.201345 2 1 0 2.697914 -0.538501 1.132517 3 1 0 2.756678 -1.752471 -0.217496 4 6 0 1.339110 -0.218959 -0.441788 5 1 0 0.996763 -0.583947 -1.401489 6 6 0 0.726745 1.056861 0.065521 7 1 0 0.937231 1.225406 1.116776 8 1 0 1.106577 1.920518 -0.472629 9 6 0 -0.769238 1.074131 -0.155425 10 1 0 -0.941246 1.100629 -1.229061 11 1 0 -1.123040 2.019343 0.240620 12 6 0 -1.439544 -0.103330 0.503151 13 1 0 -1.359295 -0.173822 1.571142 14 6 0 -2.163900 -0.998304 -0.151943 15 1 0 -2.273062 -0.984939 -1.221934 16 1 0 -2.675102 -1.792961 0.356388 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9609065 2.1946004 1.7975772 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 219.8588262789 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) = -231.687347236 A.U. after 13 cycles Convg = 0.3133D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007261543 -0.004701460 -0.006573308 2 1 0.000672952 -0.000601449 0.003453195 3 1 0.001138890 0.001298229 0.003297610 4 6 -0.014064290 0.009520875 -0.008662840 5 1 -0.003560692 -0.004130627 0.001799225 6 6 -0.004003824 -0.003126700 -0.008784147 7 1 -0.001633729 0.005610007 -0.001781439 8 1 -0.003555680 0.004388992 -0.006572240 9 6 0.005706741 -0.003385130 0.003658040 10 1 0.001138825 0.002569695 0.007543659 11 1 0.002530657 -0.001207055 0.008424290 12 6 0.021262768 -0.001442964 0.009161486 13 1 -0.002823612 -0.000751067 -0.001496184 14 6 -0.007797634 -0.002867678 -0.002881935 15 1 -0.000733208 -0.002984437 -0.000003541 16 1 -0.001539707 0.001810769 -0.000581870 ------------------------------------------------------------------- Cartesian Forces: Max 0.021262768 RMS 0.005772059 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.030674566 RMS 0.005270797 Search for a local minimum. Step number 10 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 10 9 DE= 1.88D-05 DEPred=-7.10D-03 R=-2.64D-03 Trust test=-2.64D-03 RLast= 7.79D-01 DXMaxT set to 1.34D+00 ITU= -1 1 1 1 1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00108 0.00281 0.00305 0.01295 0.01908 Eigenvalues --- 0.02683 0.02707 0.02725 0.03919 0.04053 Eigenvalues --- 0.04200 0.05440 0.05732 0.08913 0.10355 Eigenvalues --- 0.12454 0.12722 0.14441 0.15980 0.15998 Eigenvalues --- 0.16003 0.16010 0.16149 0.20268 0.21573 Eigenvalues --- 0.22108 0.26625 0.28276 0.28910 0.32254 Eigenvalues --- 0.37168 0.37218 0.37229 0.37230 0.37230 Eigenvalues --- 0.37232 0.37239 0.37337 0.37525 0.37654 Eigenvalues --- 0.53933 0.64618 RFO step: Lambda=-2.39699697D-03 EMin= 1.07903600D-03 Quartic linear search produced a step of -0.49238. Iteration 1 RMS(Cart)= 0.07163610 RMS(Int)= 0.00270394 Iteration 2 RMS(Cart)= 0.00309649 RMS(Int)= 0.00035242 Iteration 3 RMS(Cart)= 0.00000499 RMS(Int)= 0.00035240 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00035240 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03147 -0.00031 0.00025 -0.00024 0.00001 2.03148 R2 2.02796 0.00040 0.00011 0.00072 0.00083 2.02879 R3 2.50163 -0.00956 -0.01062 -0.00360 -0.01422 2.48741 R4 2.04531 -0.00501 -0.00824 -0.00153 -0.00977 2.03554 R5 2.84092 0.00221 0.01301 -0.00621 0.00680 2.84773 R6 2.05090 -0.00043 -0.00028 0.00030 0.00003 2.05092 R7 2.05258 0.00186 0.00141 0.00267 0.00408 2.05666 R8 2.85785 0.03067 0.06657 0.01142 0.07799 2.93584 R9 2.05536 -0.00163 -0.00455 0.00116 -0.00339 2.05198 R10 2.04881 0.00223 0.00170 0.00304 0.00474 2.05355 R11 2.84681 -0.00094 0.00554 -0.00851 -0.00297 2.84384 R12 2.02828 0.00184 0.00193 0.00288 0.00481 2.03309 R13 2.50331 -0.01092 -0.00998 -0.00561 -0.01559 2.48772 R14 2.03264 -0.00102 -0.00039 -0.00096 -0.00135 2.03130 R15 2.02757 0.00060 -0.00005 0.00112 0.00108 2.02864 A1 2.01543 0.00187 0.00951 -0.00306 0.00746 2.02289 A2 2.13367 -0.00121 -0.00442 0.00032 -0.00308 2.13059 A3 2.13001 -0.00021 -0.00480 0.00348 -0.00030 2.12970 A4 2.08033 0.00008 0.00583 -0.00145 0.00510 2.08543 A5 2.15745 0.00542 0.00707 0.01172 0.01951 2.17696 A6 2.04492 -0.00546 -0.01368 -0.01139 -0.02434 2.02058 A7 1.96023 -0.00578 -0.03317 -0.00813 -0.04102 1.91921 A8 1.94460 -0.00726 -0.03244 -0.00293 -0.03534 1.90926 A9 1.94263 0.00780 0.04760 -0.01721 0.03013 1.97276 A10 1.86357 0.00102 0.01124 -0.00776 0.00348 1.86705 A11 1.90879 -0.00025 -0.00282 0.00580 0.00248 1.91126 A12 1.83844 0.00489 0.00976 0.03330 0.04252 1.88096 A13 1.87647 0.00309 0.01779 0.01516 0.03260 1.90907 A14 1.85396 0.00390 0.00014 0.02787 0.02777 1.88174 A15 1.94696 0.00619 0.02508 -0.00584 0.01922 1.96618 A16 1.86266 0.00110 0.01896 -0.01091 0.00725 1.86992 A17 1.96082 -0.00631 -0.03544 -0.00454 -0.04000 1.92082 A18 1.95684 -0.00727 -0.02438 -0.01900 -0.04356 1.91327 A19 2.04099 -0.00450 -0.00892 -0.01329 -0.02171 2.01928 A20 2.15937 0.00436 0.00687 0.01069 0.01806 2.17743 A21 2.08126 0.00025 0.00185 0.00284 0.00519 2.08645 A22 2.14008 -0.00221 -0.01046 0.00069 -0.00975 2.13033 A23 2.12541 0.00036 -0.00039 0.00305 0.00266 2.12807 A24 2.01766 0.00184 0.01087 -0.00377 0.00711 2.02477 D1 3.08604 0.00322 0.07643 -0.01801 0.05816 -3.13898 D2 -0.02130 0.00216 0.02414 0.02230 0.04671 0.02541 D3 0.04582 -0.00245 -0.01924 -0.02710 -0.04660 -0.00078 D4 -3.06152 -0.00351 -0.07153 0.01322 -0.05805 -3.11958 D5 -0.27471 0.00390 0.02945 0.02403 0.05404 -0.22067 D6 1.81517 -0.00382 0.00341 0.00647 0.00974 1.82491 D7 -2.42162 0.00266 0.02386 0.03520 0.05917 -2.36245 D8 2.90049 0.00276 -0.02115 0.06342 0.04247 2.94296 D9 -1.29282 -0.00496 -0.04720 0.04586 -0.00183 -1.29465 D10 0.75358 0.00152 -0.02674 0.07458 0.04760 0.80118 D11 -1.15688 0.00231 -0.09119 0.17347 0.08240 -1.07448 D12 3.13737 -0.00221 -0.12191 0.16577 0.04364 -3.10218 D13 1.00024 0.00050 -0.10683 0.17441 0.06739 1.06763 D14 2.95020 0.00445 -0.07984 0.19172 0.11231 3.06251 D15 0.96126 -0.00007 -0.11056 0.18402 0.07355 1.03481 D16 -1.17587 0.00263 -0.09547 0.19266 0.09731 -1.07856 D17 0.95300 0.00089 -0.09663 0.18101 0.08447 1.03748 D18 -1.03593 -0.00363 -0.12735 0.17331 0.04571 -0.99022 D19 3.11012 -0.00092 -0.11227 0.18195 0.06947 -3.10360 D20 1.08585 -0.00129 -0.02752 -0.03750 -0.06509 1.02076 D21 -2.11649 0.00073 0.03599 -0.03293 0.00289 -2.11360 D22 -3.08881 0.00267 -0.01286 -0.02530 -0.03811 -3.12692 D23 -0.00796 0.00469 0.05065 -0.02073 0.02987 0.02191 D24 -0.99107 -0.00556 -0.02749 -0.05615 -0.08346 -1.07453 D25 2.08978 -0.00355 0.03602 -0.05159 -0.01548 2.07430 D26 0.07316 -0.00275 -0.07173 -0.00475 -0.07655 -0.00339 D27 -3.07801 -0.00291 -0.06619 -0.00825 -0.07452 3.13066 D28 -3.13050 -0.00084 -0.00646 -0.00060 -0.00698 -3.13748 D29 0.00152 -0.00100 -0.00091 -0.00411 -0.00495 -0.00344 Item Value Threshold Converged? Maximum Force 0.030675 0.000450 NO RMS Force 0.005271 0.000300 NO Maximum Displacement 0.319659 0.001800 NO RMS Displacement 0.071581 0.001200 NO Predicted change in Energy=-4.156945D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.724176 4.212632 -0.141395 2 1 0 -0.285756 3.887151 0.031109 3 1 0 0.841092 5.232777 -0.454805 4 6 0 1.754913 3.411056 0.024907 5 1 0 2.749693 3.781724 -0.157568 6 6 0 1.659914 1.964321 0.435807 7 1 0 0.656819 1.743880 0.786643 8 1 0 1.840195 1.330136 -0.430096 9 6 0 2.690061 1.574787 1.531558 10 1 0 3.695724 1.720809 1.148925 11 1 0 2.575268 0.513210 1.733485 12 6 0 2.504248 2.354480 2.805239 13 1 0 1.539109 2.262850 3.271710 14 6 0 3.421445 3.121306 3.356381 15 1 0 4.397347 3.244976 2.923060 16 1 0 3.236287 3.666072 4.262678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075015 0.000000 3 H 1.073587 1.821155 0.000000 4 C 1.316283 2.095480 2.093767 0.000000 5 H 2.070909 3.043135 2.415919 1.077163 0.000000 6 C 2.502733 2.765266 3.485178 1.506953 2.200606 7 H 2.638282 2.460263 3.707769 2.136710 3.069930 8 H 3.104453 3.357187 4.028575 2.131789 2.629019 9 C 3.690759 4.056336 4.554691 2.552720 2.779797 10 H 4.087078 4.668484 4.801541 2.808398 2.617111 11 H 4.541744 4.739939 5.483638 3.462619 3.780170 12 C 3.912038 4.222441 4.656025 3.067263 3.297801 13 H 4.014355 4.058323 4.816078 3.450605 3.941122 14 C 4.549802 5.038581 5.063761 3.736309 3.638027 15 H 4.880515 5.541410 5.292284 3.925471 3.534561 16 H 5.099538 5.509977 5.517805 4.496466 4.448452 6 7 8 9 10 6 C 0.000000 7 H 1.085302 0.000000 8 H 1.088338 1.747002 0.000000 9 C 1.553579 2.171995 2.151792 0.000000 10 H 2.170796 3.060510 2.467573 1.085858 0.000000 11 H 2.151177 2.468097 2.426681 1.086691 1.747978 12 C 2.545453 2.803669 3.457982 1.504895 2.136476 13 H 2.854130 2.687624 3.829357 2.196873 3.074250 14 C 3.601577 4.017962 4.477281 2.501324 2.628590 15 H 3.914082 4.561700 4.631337 2.764169 2.441908 16 H 4.475025 4.736169 5.424739 3.482937 3.700080 11 12 13 14 15 11 H 0.000000 12 C 2.131660 0.000000 13 H 2.549706 1.075865 0.000000 14 C 3.186216 1.316446 2.070581 0.000000 15 H 3.492506 2.095396 3.042310 1.074916 0.000000 16 H 4.095644 2.092912 2.414842 1.073512 1.822076 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 2.322734 -0.888659 0.196707 2 1 0 2.627849 -0.646304 1.198619 3 1 0 2.795334 -1.746547 -0.242916 4 6 0 1.422200 -0.179618 -0.450518 5 1 0 1.145626 -0.461422 -1.452702 6 6 0 0.741482 1.048661 0.096164 7 1 0 0.929037 1.132902 1.161812 8 1 0 1.165036 1.935148 -0.372046 9 6 0 -0.790175 1.061129 -0.163601 10 1 0 -0.974216 1.057655 -1.233744 11 1 0 -1.185944 1.995044 0.226359 12 6 0 -1.497618 -0.097729 0.485462 13 1 0 -1.387175 -0.173033 1.552990 14 6 0 -2.211907 -0.996849 -0.158281 15 1 0 -2.345748 -0.962673 -1.224285 16 1 0 -2.690093 -1.812379 0.350322 --------------------------------------------------------------------- Rotational constants (GHZ): 6.0147183 2.0925072 1.7361005 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 218.0710414311 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) = -231.691328953 A.U. after 11 cycles Convg = 0.7319D-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 -0.000441481 0.000564702 0.000637355 2 1 0.000373147 -0.000486846 0.000268050 3 1 0.000657044 -0.000279749 -0.000022269 4 6 0.000167399 0.001628325 -0.000895804 5 1 -0.000202853 -0.000640383 0.000144028 6 6 0.000089963 -0.003190625 0.001373238 7 1 0.000081523 0.000512918 0.000166248 8 1 0.000211443 0.000944984 0.000060693 9 6 0.000240791 -0.001024974 -0.003179985 10 1 -0.000514039 0.000648663 0.000275764 11 1 0.000099202 -0.000068871 0.000658313 12 6 0.000595285 0.001982475 0.000780668 13 1 -0.000748566 -0.000173953 -0.000163048 14 6 -0.000082465 0.000498425 0.000100086 15 1 -0.000292415 -0.000405248 -0.000321496 16 1 -0.000233978 -0.000509841 0.000118159 ------------------------------------------------------------------- Cartesian Forces: Max 0.003190625 RMS 0.000890146 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002445137 RMS 0.000692969 Search for a local minimum. Step number 11 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 10 9 11 DE= -3.96D-03 DEPred=-4.16D-03 R= 9.53D-01 SS= 1.41D+00 RLast= 9.13D-01 DXNew= 2.2552D+00 2.7382D+00 Trust test= 9.53D-01 RLast= 9.13D-01 DXMaxT set to 2.26D+00 ITU= 1 -1 1 1 1 1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00138 0.00263 0.00302 0.01308 0.01939 Eigenvalues --- 0.02685 0.02710 0.02723 0.03800 0.03952 Eigenvalues --- 0.04052 0.05333 0.05817 0.09210 0.10221 Eigenvalues --- 0.12121 0.12900 0.14535 0.15987 0.16002 Eigenvalues --- 0.16006 0.16014 0.16103 0.19491 0.21366 Eigenvalues --- 0.22114 0.25705 0.28343 0.28852 0.32160 Eigenvalues --- 0.37160 0.37204 0.37230 0.37230 0.37231 Eigenvalues --- 0.37236 0.37253 0.37323 0.37510 0.37550 Eigenvalues --- 0.53937 0.64522 RFO step: Lambda=-3.58783617D-04 EMin= 1.37871745D-03 Quartic linear search produced a step of 0.08830. Iteration 1 RMS(Cart)= 0.06546593 RMS(Int)= 0.00215838 Iteration 2 RMS(Cart)= 0.00313720 RMS(Int)= 0.00004380 Iteration 3 RMS(Cart)= 0.00000436 RMS(Int)= 0.00004361 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004361 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03148 -0.00016 -0.00004 -0.00013 -0.00018 2.03131 R2 2.02879 -0.00019 0.00005 -0.00038 -0.00032 2.02846 R3 2.48741 -0.00070 0.00065 -0.00138 -0.00073 2.48668 R4 2.03554 -0.00043 0.00062 -0.00088 -0.00027 2.03527 R5 2.84773 0.00075 -0.00173 0.00283 0.00110 2.84883 R6 2.05092 -0.00013 0.00005 -0.00014 -0.00009 2.05083 R7 2.05666 -0.00056 0.00011 -0.00205 -0.00194 2.05472 R8 2.93584 -0.00208 -0.00505 -0.00350 -0.00856 2.92728 R9 2.05198 -0.00049 0.00052 -0.00121 -0.00070 2.05128 R10 2.05355 0.00018 0.00011 0.00099 0.00110 2.05465 R11 2.84384 0.00125 -0.00126 0.00513 0.00388 2.84772 R12 2.03309 0.00062 0.00008 0.00099 0.00107 2.03416 R13 2.48772 -0.00071 0.00041 -0.00151 -0.00110 2.48663 R14 2.03130 -0.00018 -0.00005 -0.00027 -0.00032 2.03098 R15 2.02864 -0.00012 0.00010 -0.00009 0.00001 2.02865 A1 2.02289 0.00089 -0.00105 0.00411 0.00297 2.02586 A2 2.13059 -0.00039 0.00052 -0.00185 -0.00143 2.12916 A3 2.12970 -0.00050 0.00083 -0.00228 -0.00154 2.12817 A4 2.08543 0.00033 -0.00060 0.00173 0.00102 2.08645 A5 2.17696 0.00043 0.00045 0.00465 0.00499 2.18195 A6 2.02058 -0.00076 0.00030 -0.00608 -0.00589 2.01470 A7 1.91921 0.00073 0.00233 -0.00048 0.00179 1.92100 A8 1.90926 0.00013 0.00270 -0.00431 -0.00155 1.90771 A9 1.97276 -0.00245 -0.00587 -0.00807 -0.01392 1.95884 A10 1.86705 -0.00004 -0.00171 0.00403 0.00225 1.86930 A11 1.91126 0.00043 0.00072 0.00069 0.00138 1.91265 A12 1.88096 0.00132 0.00200 0.00896 0.01099 1.89195 A13 1.90907 0.00060 -0.00031 -0.00114 -0.00146 1.90761 A14 1.88174 0.00116 0.00243 0.01105 0.01349 1.89523 A15 1.96618 -0.00237 -0.00280 -0.00440 -0.00719 1.95899 A16 1.86992 -0.00010 -0.00276 0.00157 -0.00120 1.86872 A17 1.92082 0.00060 0.00282 -0.00321 -0.00041 1.92041 A18 1.91327 0.00022 0.00053 -0.00331 -0.00274 1.91053 A19 2.01928 -0.00068 -0.00032 -0.00488 -0.00529 2.01399 A20 2.17743 0.00045 0.00036 0.00299 0.00326 2.18069 A21 2.08645 0.00023 0.00013 0.00197 0.00200 2.08845 A22 2.13033 -0.00049 0.00101 -0.00154 -0.00054 2.12979 A23 2.12807 -0.00017 0.00031 -0.00045 -0.00016 2.12790 A24 2.02477 0.00066 -0.00132 0.00206 0.00072 2.02549 D1 -3.13898 0.00027 -0.00857 0.01063 0.00208 -3.13690 D2 0.02541 -0.00002 -0.00021 -0.00593 -0.00615 0.01925 D3 -0.00078 0.00020 -0.00066 0.00390 0.00326 0.00248 D4 -3.11958 -0.00010 0.00770 -0.01265 -0.00497 -3.12455 D5 -0.22067 0.00013 -0.00051 0.10949 0.10894 -0.11173 D6 1.82491 0.00059 0.00025 0.11156 0.11180 1.93671 D7 -2.36245 0.00075 0.00095 0.11464 0.11558 -2.24687 D8 2.94296 -0.00017 0.00754 0.09340 0.10094 3.04390 D9 -1.29465 0.00029 0.00830 0.09547 0.10380 -1.19085 D10 0.80118 0.00046 0.00900 0.09855 0.10757 0.90875 D11 -1.07448 0.00051 0.02363 -0.00821 0.01545 -1.05903 D12 -3.10218 -0.00033 0.02572 -0.01554 0.01019 -3.09199 D13 1.06763 0.00009 0.02511 -0.01617 0.00899 1.07663 D14 3.06251 0.00096 0.02423 -0.00246 0.02177 3.08428 D15 1.03481 0.00012 0.02632 -0.00979 0.01651 1.05132 D16 -1.07856 0.00053 0.02571 -0.01042 0.01531 -1.06325 D17 1.03748 0.00005 0.02479 -0.01253 0.01222 1.04969 D18 -0.99022 -0.00079 0.02687 -0.01987 0.00696 -0.98326 D19 -3.10360 -0.00038 0.02627 -0.02050 0.00576 -3.09784 D20 1.02076 0.00012 -0.00081 -0.01052 -0.01134 1.00942 D21 -2.11360 0.00004 -0.00620 -0.02376 -0.02993 -2.14353 D22 -3.12692 -0.00032 -0.00106 -0.01739 -0.01847 3.13780 D23 0.02191 -0.00040 -0.00645 -0.03063 -0.03706 -0.01515 D24 -1.07453 0.00005 -0.00244 -0.01935 -0.02181 -1.09634 D25 2.07430 -0.00003 -0.00783 -0.03259 -0.04040 2.03390 D26 -0.00339 0.00000 0.00610 0.01031 0.01644 0.01305 D27 3.13066 0.00037 0.00529 0.02110 0.02641 -3.12611 D28 -3.13748 -0.00008 0.00054 -0.00338 -0.00287 -3.14035 D29 -0.00344 0.00029 -0.00027 0.00741 0.00711 0.00368 Item Value Threshold Converged? Maximum Force 0.002445 0.000450 NO RMS Force 0.000693 0.000300 NO Maximum Displacement 0.316881 0.001800 NO RMS Displacement 0.066015 0.001200 NO Predicted change in Energy=-2.255636D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.755134 4.219541 -0.071795 2 1 0 -0.243863 3.929295 0.198795 3 1 0 0.879947 5.235309 -0.395614 4 6 0 1.766508 3.380136 -0.007734 5 1 0 2.752325 3.714253 -0.284326 6 6 0 1.667223 1.936750 0.415871 7 1 0 0.663683 1.720138 0.767669 8 1 0 1.849881 1.296490 -0.443751 9 6 0 2.693169 1.577928 1.519610 10 1 0 3.697797 1.741409 1.142402 11 1 0 2.604893 0.517596 1.743377 12 6 0 2.478475 2.376578 2.779353 13 1 0 1.504066 2.280284 3.226522 14 6 0 3.382902 3.144708 3.348117 15 1 0 4.366825 3.269227 2.934023 16 1 0 3.181568 3.682525 4.255121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074921 0.000000 3 H 1.073416 1.822620 0.000000 4 C 1.315896 2.094235 2.092393 0.000000 5 H 2.071053 3.042498 2.414911 1.077021 0.000000 6 C 2.506164 2.769406 3.486947 1.507535 2.197098 7 H 2.638196 2.455124 3.708965 2.138472 3.073372 8 H 3.143414 3.424660 4.056770 2.130409 2.585615 9 C 3.642344 3.987435 4.509135 2.537605 2.796708 10 H 4.034189 4.605857 4.744798 2.781747 2.611816 11 H 4.518944 4.705405 5.459628 3.458817 3.788395 12 C 3.807291 4.059722 4.561584 3.046618 3.354177 13 H 3.898783 3.865440 4.716096 3.426217 3.992552 14 C 4.444798 4.866953 4.964968 3.732277 3.730503 15 H 4.793991 5.401445 5.206753 3.927835 3.628007 16 H 4.989807 5.314909 5.416450 4.501752 4.559807 6 7 8 9 10 6 C 0.000000 7 H 1.085254 0.000000 8 H 1.087311 1.747593 0.000000 9 C 1.549051 2.168975 2.155256 0.000000 10 H 2.165464 3.057241 2.475606 1.085490 0.000000 11 H 2.157660 2.483226 2.441361 1.087275 1.747377 12 C 2.537248 2.787698 3.456895 1.506947 2.137708 13 H 2.836265 2.658188 3.815539 2.195636 3.073499 14 C 3.605660 4.010270 4.488243 2.504789 2.633170 15 H 3.924849 4.561362 4.651458 2.768065 2.447802 16 H 4.481163 4.727899 5.435619 3.485812 3.704517 11 12 13 14 15 11 H 0.000000 12 C 2.131911 0.000000 13 H 2.553157 1.076432 0.000000 14 C 3.175249 1.315866 2.071724 0.000000 15 H 3.477573 2.094424 3.042853 1.074748 0.000000 16 H 4.081445 2.092302 2.416260 1.073518 1.822347 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 2.239114 -0.946015 0.194567 2 1 0 2.463432 -0.800477 1.235699 3 1 0 2.710097 -1.787829 -0.276331 4 6 0 1.432684 -0.141282 -0.463960 5 1 0 1.231944 -0.326544 -1.505764 6 6 0 0.752223 1.070073 0.121064 7 1 0 0.933086 1.118790 1.190031 8 1 0 1.179521 1.968909 -0.316836 9 6 0 -0.773253 1.072614 -0.148150 10 1 0 -0.948467 1.082487 -1.219360 11 1 0 -1.194394 1.991418 0.252609 12 6 0 -1.464793 -0.111325 0.477112 13 1 0 -1.343823 -0.206900 1.542446 14 6 0 -2.189829 -0.992917 -0.177580 15 1 0 -2.334907 -0.934703 -1.240899 16 1 0 -2.673362 -1.812040 0.320087 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8311217 2.1609265 1.7712845 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 218.6327548971 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) = -231.691581830 A.U. after 11 cycles Convg = 0.5107D-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 -0.000484900 0.000094485 0.000366705 2 1 0.000270007 -0.000317373 -0.000006161 3 1 0.000405750 -0.000088480 0.000144214 4 6 -0.000057867 0.000857062 -0.001124128 5 1 -0.000052762 -0.000297595 0.000097545 6 6 -0.001394377 -0.001275993 0.000357855 7 1 -0.000010979 0.000585920 0.000131941 8 1 0.000458997 0.000206710 -0.000004126 9 6 0.001749830 -0.000312960 -0.001303942 10 1 -0.000073595 0.000553107 0.000398004 11 1 -0.000608939 0.000342689 0.000127377 12 6 0.000468719 -0.000504989 0.001142567 13 1 -0.000369269 0.000205748 -0.000124380 14 6 0.000317952 0.000163947 0.000426104 15 1 -0.000151561 -0.000374958 -0.000279077 16 1 -0.000467007 0.000162681 -0.000350497 ------------------------------------------------------------------- Cartesian Forces: Max 0.001749830 RMS 0.000575357 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000577904 RMS 0.000271540 Search for a local minimum. Step number 12 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 10 11 12 DE= -2.53D-04 DEPred=-2.26D-04 R= 1.12D+00 SS= 1.41D+00 RLast= 2.80D-01 DXNew= 3.7928D+00 8.4126D-01 Trust test= 1.12D+00 RLast= 2.80D-01 DXMaxT set to 2.26D+00 ITU= 1 1 -1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00143 0.00193 0.00309 0.01366 0.01927 Eigenvalues --- 0.02686 0.02719 0.02898 0.03919 0.04090 Eigenvalues --- 0.04169 0.05341 0.05383 0.09128 0.10066 Eigenvalues --- 0.12796 0.12875 0.14534 0.15500 0.15997 Eigenvalues --- 0.16002 0.16014 0.16027 0.19755 0.21470 Eigenvalues --- 0.22158 0.25487 0.27926 0.28799 0.33108 Eigenvalues --- 0.37073 0.37207 0.37229 0.37230 0.37231 Eigenvalues --- 0.37238 0.37296 0.37366 0.37388 0.37553 Eigenvalues --- 0.53936 0.64337 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 RFO step: Lambda=-2.16902523D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.25142 -0.25142 Iteration 1 RMS(Cart)= 0.06126881 RMS(Int)= 0.00200903 Iteration 2 RMS(Cart)= 0.00283274 RMS(Int)= 0.00001412 Iteration 3 RMS(Cart)= 0.00000429 RMS(Int)= 0.00001393 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001393 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03131 -0.00017 -0.00004 -0.00045 -0.00049 2.03082 R2 2.02846 -0.00008 -0.00008 -0.00030 -0.00038 2.02808 R3 2.48668 -0.00037 -0.00018 -0.00122 -0.00140 2.48528 R4 2.03527 -0.00017 -0.00007 -0.00010 -0.00017 2.03511 R5 2.84883 0.00039 0.00028 0.00220 0.00248 2.85130 R6 2.05083 -0.00006 -0.00002 0.00021 0.00018 2.05102 R7 2.05472 -0.00004 -0.00049 -0.00039 -0.00087 2.05385 R8 2.92728 0.00054 -0.00215 -0.00134 -0.00349 2.92380 R9 2.05128 -0.00012 -0.00018 -0.00019 -0.00036 2.05092 R10 2.05465 -0.00026 0.00028 -0.00051 -0.00024 2.05442 R11 2.84772 0.00053 0.00097 0.00314 0.00411 2.85183 R12 2.03416 0.00026 0.00027 0.00063 0.00090 2.03506 R13 2.48663 -0.00032 -0.00028 -0.00104 -0.00132 2.48531 R14 2.03098 -0.00007 -0.00008 -0.00014 -0.00022 2.03076 R15 2.02865 -0.00013 0.00000 -0.00043 -0.00043 2.02822 A1 2.02586 0.00052 0.00075 0.00403 0.00477 2.03063 A2 2.12916 -0.00025 -0.00036 -0.00184 -0.00220 2.12696 A3 2.12817 -0.00027 -0.00039 -0.00218 -0.00257 2.12559 A4 2.08645 0.00039 0.00026 0.00242 0.00266 2.08911 A5 2.18195 -0.00023 0.00125 -0.00007 0.00117 2.18312 A6 2.01470 -0.00016 -0.00148 -0.00225 -0.00375 2.01095 A7 1.92100 -0.00016 0.00045 -0.00172 -0.00128 1.91972 A8 1.90771 -0.00011 -0.00039 -0.00151 -0.00189 1.90582 A9 1.95884 -0.00007 -0.00350 -0.00058 -0.00409 1.95475 A10 1.86930 0.00028 0.00057 0.00680 0.00735 1.87665 A11 1.91265 0.00010 0.00035 0.00017 0.00050 1.91315 A12 1.89195 -0.00003 0.00276 -0.00282 -0.00007 1.89188 A13 1.90761 0.00048 -0.00037 0.00374 0.00337 1.91098 A14 1.89523 -0.00025 0.00339 -0.00587 -0.00250 1.89272 A15 1.95899 -0.00028 -0.00181 -0.00101 -0.00283 1.95616 A16 1.86872 0.00030 -0.00030 0.00788 0.00758 1.87629 A17 1.92041 -0.00016 -0.00010 -0.00075 -0.00085 1.91956 A18 1.91053 -0.00007 -0.00069 -0.00362 -0.00432 1.90621 A19 2.01399 -0.00004 -0.00133 -0.00050 -0.00188 2.01211 A20 2.18069 -0.00004 0.00082 -0.00005 0.00072 2.18141 A21 2.08845 0.00008 0.00050 0.00075 0.00120 2.08965 A22 2.12979 -0.00040 -0.00014 -0.00258 -0.00274 2.12706 A23 2.12790 -0.00017 -0.00004 -0.00133 -0.00139 2.12651 A24 2.02549 0.00057 0.00018 0.00394 0.00410 2.02959 D1 -3.13690 0.00008 0.00052 -0.00368 -0.00315 -3.14005 D2 0.01925 -0.00016 -0.00155 -0.01325 -0.01481 0.00444 D3 0.00248 -0.00004 0.00082 0.00128 0.00211 0.00458 D4 -3.12455 -0.00027 -0.00125 -0.00829 -0.00955 -3.13410 D5 -0.11173 0.00017 0.02739 0.04444 0.07182 -0.03991 D6 1.93671 0.00035 0.02811 0.05079 0.07888 2.01559 D7 -2.24687 0.00020 0.02906 0.04585 0.07490 -2.17197 D8 3.04390 -0.00006 0.02538 0.03519 0.06058 3.10447 D9 -1.19085 0.00012 0.02610 0.04154 0.06764 -1.12322 D10 0.90875 -0.00003 0.02705 0.03660 0.06365 0.97241 D11 -1.05903 0.00028 0.00388 0.07254 0.07643 -0.98260 D12 -3.09199 -0.00020 0.00256 0.06435 0.06692 -3.02507 D13 1.07663 0.00023 0.00226 0.07355 0.07581 1.15244 D14 3.08428 0.00046 0.00547 0.07501 0.08049 -3.11842 D15 1.05132 -0.00002 0.00415 0.06682 0.07097 1.12230 D16 -1.06325 0.00041 0.00385 0.07602 0.07987 -0.98338 D17 1.04969 0.00009 0.00307 0.06838 0.07145 1.12114 D18 -0.98326 -0.00040 0.00175 0.06019 0.06193 -0.92133 D19 -3.09784 0.00004 0.00145 0.06939 0.07083 -3.02701 D20 1.00942 -0.00054 -0.00285 -0.04317 -0.04602 0.96340 D21 -2.14353 -0.00020 -0.00753 -0.02233 -0.02985 -2.17337 D22 3.13780 -0.00023 -0.00464 -0.03961 -0.04425 3.09355 D23 -0.01515 0.00011 -0.00932 -0.01876 -0.02808 -0.04323 D24 -1.09634 0.00000 -0.00548 -0.03262 -0.03811 -1.13444 D25 2.03390 0.00035 -0.01016 -0.01177 -0.02194 2.01196 D26 0.01305 -0.00026 0.00413 -0.01029 -0.00616 0.00688 D27 -3.12611 -0.00058 0.00664 -0.02407 -0.01743 3.13964 D28 -3.14035 0.00010 -0.00072 0.01137 0.01065 -3.12970 D29 0.00368 -0.00022 0.00179 -0.00240 -0.00061 0.00306 Item Value Threshold Converged? Maximum Force 0.000578 0.000450 NO RMS Force 0.000272 0.000300 YES Maximum Displacement 0.263841 0.001800 NO RMS Displacement 0.061310 0.001200 NO Predicted change in Energy=-1.019432D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.783357 4.229158 -0.046564 2 1 0 -0.196849 3.977061 0.314739 3 1 0 0.916131 5.232798 -0.402745 4 6 0 1.766124 3.355245 -0.055266 5 1 0 2.735329 3.645933 -0.423945 6 6 0 1.660227 1.926344 0.417640 7 1 0 0.663967 1.736231 0.804045 8 1 0 1.817301 1.258412 -0.425233 9 6 0 2.710653 1.596248 1.504603 10 1 0 3.704548 1.809274 1.124255 11 1 0 2.663080 0.531050 1.716703 12 6 0 2.469863 2.367745 2.779068 13 1 0 1.487985 2.254659 3.206686 14 6 0 3.353176 3.142650 3.369786 15 1 0 4.338893 3.288741 2.967478 16 1 0 3.126750 3.670617 4.276391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074661 0.000000 3 H 1.073213 1.824934 0.000000 4 C 1.315154 2.092086 2.090079 0.000000 5 H 2.071899 3.041870 2.414140 1.076932 0.000000 6 C 2.507456 2.768530 3.487025 1.508845 2.195699 7 H 2.636755 2.449846 3.707548 2.138778 3.073347 8 H 3.168243 3.463440 4.075335 2.129837 2.557935 9 C 3.612867 3.941779 4.481382 2.533654 2.814448 10 H 3.969889 4.536025 4.671993 2.745685 2.590295 11 H 4.507602 4.692514 5.445211 3.452606 3.780224 12 C 3.780656 3.971671 4.554838 3.082833 3.458834 13 H 3.870243 3.764133 4.714268 3.453836 4.083258 14 C 4.410886 4.757335 4.953776 3.780862 3.876522 15 H 4.755068 5.299413 5.181994 3.969956 3.768389 16 H 4.948878 5.180242 5.405696 4.551265 4.716670 6 7 8 9 10 6 C 0.000000 7 H 1.085350 0.000000 8 H 1.086849 1.752032 0.000000 9 C 1.547206 2.167787 2.153247 0.000000 10 H 2.166162 3.058268 2.503210 1.085298 0.000000 11 H 2.154095 2.506363 2.415013 1.087150 1.752001 12 C 2.535091 2.749688 3.453114 1.509122 2.138865 13 H 2.813580 2.592385 3.780449 2.196704 3.073766 14 C 3.613951 3.974026 4.506821 2.506612 2.635103 15 H 3.941199 4.538261 4.689472 2.766895 2.447180 16 H 4.481421 4.675931 5.444139 3.486969 3.705997 11 12 13 14 15 11 H 0.000000 12 C 2.130586 0.000000 13 H 2.563537 1.076907 0.000000 14 C 3.166918 1.315169 2.072213 0.000000 15 H 3.460874 2.092130 3.042076 1.074632 0.000000 16 H 4.077238 2.090683 2.415524 1.073289 1.824383 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 2.196585 -0.984425 0.188584 2 1 0 2.335133 -0.927624 1.252762 3 1 0 2.686742 -1.796891 -0.312847 4 6 0 1.469109 -0.104935 -0.464796 5 1 0 1.352473 -0.196059 -1.531508 6 6 0 0.756730 1.068243 0.161928 7 1 0 0.899445 1.057400 1.237800 8 1 0 1.187829 1.991547 -0.216098 9 6 0 -0.756326 1.067567 -0.161351 10 1 0 -0.896690 1.054710 -1.237457 11 1 0 -1.188618 1.991854 0.213766 12 6 0 -1.469893 -0.104984 0.465862 13 1 0 -1.347734 -0.201330 1.531471 14 6 0 -2.198101 -0.982706 -0.189108 15 1 0 -2.334134 -0.925741 -1.253572 16 1 0 -2.683071 -1.800430 0.308969 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7850541 2.1685210 1.7760867 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 218.6478079363 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) = -231.691637617 A.U. after 11 cycles Convg = 0.5257D-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 -0.000584539 0.000118948 -0.000322066 2 1 0.000085548 0.000125406 0.000130561 3 1 -0.000058827 0.000138969 0.000193684 4 6 0.000455944 -0.000543104 0.000080314 5 1 -0.000032605 0.000038430 0.000013591 6 6 -0.001039681 0.000710849 -0.000918636 7 1 0.000212385 -0.000090187 -0.000275509 8 1 -0.000131902 -0.000026461 -0.000139271 9 6 0.000962651 -0.000474108 0.001410778 10 1 -0.000079063 -0.000300789 0.000288558 11 1 0.000072106 0.000086028 0.000018849 12 6 -0.000414706 0.000064134 -0.000958317 13 1 0.000153527 -0.000259898 0.000171508 14 6 0.000305530 0.000715504 0.000079777 15 1 0.000033868 -0.000170439 0.000119028 16 1 0.000059765 -0.000133282 0.000107151 ------------------------------------------------------------------- Cartesian Forces: Max 0.001410778 RMS 0.000430777 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001712666 RMS 0.000272285 Search for a local minimum. Step number 13 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 11 12 13 DE= -5.58D-05 DEPred=-1.02D-04 R= 5.47D-01 SS= 1.41D+00 RLast= 2.93D-01 DXNew= 3.7928D+00 8.7968D-01 Trust test= 5.47D-01 RLast= 2.93D-01 DXMaxT set to 2.26D+00 ITU= 1 1 1 -1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00138 0.00212 0.00330 0.01431 0.01927 Eigenvalues --- 0.02691 0.02721 0.02962 0.03916 0.04115 Eigenvalues --- 0.04239 0.05343 0.05374 0.09082 0.09932 Eigenvalues --- 0.12744 0.12879 0.14539 0.15414 0.15997 Eigenvalues --- 0.16002 0.16018 0.16031 0.19700 0.21502 Eigenvalues --- 0.22166 0.25065 0.27934 0.28789 0.34704 Eigenvalues --- 0.37002 0.37206 0.37229 0.37230 0.37231 Eigenvalues --- 0.37245 0.37308 0.37363 0.37535 0.37634 Eigenvalues --- 0.53940 0.64965 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 RFO step: Lambda=-1.19231665D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.64246 0.52369 -0.16615 Iteration 1 RMS(Cart)= 0.02414686 RMS(Int)= 0.00019786 Iteration 2 RMS(Cart)= 0.00042098 RMS(Int)= 0.00000532 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000532 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03082 -0.00006 0.00015 -0.00030 -0.00016 2.03066 R2 2.02808 0.00006 0.00008 0.00002 0.00010 2.02818 R3 2.48528 0.00067 0.00038 0.00041 0.00079 2.48607 R4 2.03511 -0.00002 0.00002 -0.00008 -0.00007 2.03504 R5 2.85130 -0.00015 -0.00070 0.00015 -0.00055 2.85076 R6 2.05102 -0.00028 -0.00008 -0.00054 -0.00062 2.05039 R7 2.05385 0.00011 -0.00001 0.00009 0.00008 2.05393 R8 2.92380 0.00171 -0.00017 0.00554 0.00536 2.92916 R9 2.05092 -0.00023 0.00001 -0.00047 -0.00046 2.05046 R10 2.05442 -0.00008 0.00027 -0.00057 -0.00030 2.05411 R11 2.85183 -0.00032 -0.00083 0.00025 -0.00058 2.85125 R12 2.03506 -0.00004 -0.00014 0.00016 0.00002 2.03508 R13 2.48531 0.00065 0.00029 0.00040 0.00068 2.48599 R14 2.03076 -0.00004 0.00003 -0.00009 -0.00006 2.03070 R15 2.02822 0.00001 0.00016 -0.00014 0.00002 2.02824 A1 2.03063 -0.00013 -0.00121 0.00075 -0.00046 2.03016 A2 2.12696 0.00000 0.00055 -0.00058 -0.00003 2.12693 A3 2.12559 0.00013 0.00066 -0.00016 0.00050 2.12609 A4 2.08911 0.00008 -0.00078 0.00133 0.00055 2.08966 A5 2.18312 -0.00024 0.00041 -0.00131 -0.00089 2.18222 A6 2.01095 0.00016 0.00036 -0.00001 0.00035 2.01130 A7 1.91972 -0.00011 0.00075 -0.00171 -0.00096 1.91877 A8 1.90582 0.00002 0.00042 0.00020 0.00063 1.90644 A9 1.95475 0.00006 -0.00085 0.00063 -0.00023 1.95452 A10 1.87665 -0.00010 -0.00225 0.00082 -0.00144 1.87521 A11 1.91315 0.00001 0.00005 0.00023 0.00027 1.91342 A12 1.89188 0.00012 0.00185 -0.00013 0.00171 1.89359 A13 1.91098 0.00026 -0.00145 0.00364 0.00218 1.91316 A14 1.89272 0.00012 0.00314 -0.00241 0.00073 1.89345 A15 1.95616 -0.00026 -0.00018 -0.00010 -0.00028 1.95588 A16 1.87629 -0.00015 -0.00291 0.00144 -0.00148 1.87481 A17 1.91956 -0.00011 0.00024 -0.00083 -0.00060 1.91896 A18 1.90621 0.00016 0.00109 -0.00170 -0.00060 1.90561 A19 2.01211 -0.00002 -0.00021 0.00003 -0.00017 2.01194 A20 2.18141 0.00005 0.00028 -0.00027 0.00003 2.18144 A21 2.08965 -0.00003 -0.00010 0.00023 0.00015 2.08980 A22 2.12706 -0.00001 0.00089 -0.00091 -0.00002 2.12704 A23 2.12651 0.00001 0.00047 -0.00050 -0.00002 2.12649 A24 2.02959 0.00000 -0.00135 0.00141 0.00007 2.02965 D1 -3.14005 0.00019 0.00147 0.00049 0.00196 -3.13809 D2 0.00444 0.00012 0.00427 -0.00365 0.00062 0.00506 D3 0.00458 -0.00014 -0.00021 -0.00239 -0.00260 0.00198 D4 -3.13410 -0.00021 0.00259 -0.00653 -0.00395 -3.13805 D5 -0.03991 0.00011 -0.00758 0.02679 0.01921 -0.02069 D6 2.01559 -0.00006 -0.00963 0.02691 0.01728 2.03286 D7 -2.17197 0.00014 -0.00758 0.02727 0.01970 -2.15228 D8 3.10447 0.00005 -0.00489 0.02281 0.01792 3.12240 D9 -1.12322 -0.00012 -0.00694 0.02292 0.01598 -1.10723 D10 0.97241 0.00008 -0.00489 0.02329 0.01841 0.99081 D11 -0.98260 -0.00013 -0.02476 -0.01559 -0.04034 -1.02294 D12 -3.02507 -0.00016 -0.02223 -0.01796 -0.04020 -3.06527 D13 1.15244 -0.00027 -0.02561 -0.01416 -0.03976 1.11268 D14 -3.11842 -0.00003 -0.02516 -0.01401 -0.03916 3.12561 D15 1.12230 -0.00006 -0.02263 -0.01638 -0.03901 1.08328 D16 -0.98338 -0.00017 -0.02601 -0.01257 -0.03858 -1.02196 D17 1.12114 0.00001 -0.02351 -0.01504 -0.03856 1.08258 D18 -0.92133 -0.00001 -0.02099 -0.01741 -0.03842 -0.95975 D19 -3.02701 -0.00012 -0.02437 -0.01361 -0.03798 -3.06499 D20 0.96340 0.00014 0.01457 -0.00574 0.00883 0.97223 D21 -2.17337 -0.00003 0.00570 -0.00393 0.00177 -2.17160 D22 3.09355 0.00022 0.01275 -0.00175 0.01100 3.10455 D23 -0.04323 0.00005 0.00388 0.00006 0.00395 -0.03928 D24 -1.13444 0.00006 0.01000 -0.00150 0.00850 -1.12594 D25 2.01196 -0.00011 0.00113 0.00031 0.00144 2.01341 D26 0.00688 -0.00009 0.00493 -0.00423 0.00071 0.00759 D27 3.13964 0.00025 0.01062 -0.00465 0.00597 -3.13757 D28 -3.12970 -0.00027 -0.00429 -0.00235 -0.00664 -3.13633 D29 0.00306 0.00007 0.00140 -0.00277 -0.00137 0.00169 Item Value Threshold Converged? Maximum Force 0.001713 0.000450 NO RMS Force 0.000272 0.000300 YES Maximum Displacement 0.069226 0.001800 NO RMS Displacement 0.024104 0.001200 NO Predicted change in Energy=-3.452418D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.780628 4.225229 -0.027258 2 1 0 -0.197832 3.963189 0.331447 3 1 0 0.908446 5.235549 -0.366112 4 6 0 1.768235 3.356371 -0.048532 5 1 0 2.736231 3.656981 -0.412294 6 6 0 1.668733 1.920976 0.404766 7 1 0 0.667755 1.717003 0.770431 8 1 0 1.845809 1.264637 -0.443291 9 6 0 2.704415 1.587991 1.508905 10 1 0 3.706286 1.776712 1.137440 11 1 0 2.636288 0.527345 1.736799 12 6 0 2.464541 2.382268 2.769107 13 1 0 1.479208 2.285836 3.192865 14 6 0 3.354995 3.152117 3.356512 15 1 0 4.346301 3.276925 2.960911 16 1 0 3.130497 3.693037 4.255943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074579 0.000000 3 H 1.073269 1.824648 0.000000 4 C 1.315574 2.092375 2.090790 0.000000 5 H 2.072568 3.042308 2.415534 1.076896 0.000000 6 C 2.506981 2.767684 3.486930 1.508555 2.195644 7 H 2.634434 2.446896 3.705378 2.137588 3.072612 8 H 3.173767 3.472589 4.080778 2.130071 2.552866 9 C 3.607738 3.930777 4.477261 2.535588 2.823603 10 H 3.988888 4.546696 4.695970 2.767290 2.622613 11 H 4.497745 4.670361 5.438277 3.456054 3.797790 12 C 3.748563 3.940777 4.515777 3.061504 3.438026 13 H 3.823408 3.716677 4.657563 3.425819 4.056762 14 C 4.385069 4.736184 4.917746 3.762161 3.852487 15 H 4.747889 5.294732 5.169539 3.963519 3.757030 16 H 4.914359 5.152905 5.355394 4.527429 4.684995 6 7 8 9 10 6 C 0.000000 7 H 1.085022 0.000000 8 H 1.086894 1.750877 0.000000 9 C 1.550044 2.170246 2.157041 0.000000 10 H 2.170080 3.061198 2.494455 1.085056 0.000000 11 H 2.157008 2.494850 2.433361 1.086990 1.750727 12 C 2.536968 2.768704 3.457084 1.508816 2.137982 13 H 2.818251 2.617290 3.794584 2.196324 3.073086 14 C 3.615521 3.996076 4.503191 2.506671 2.634279 15 H 3.942314 4.556671 4.678712 2.767058 2.446488 16 H 4.484252 4.703041 5.443376 3.486973 3.705252 11 12 13 14 15 11 H 0.000000 12 C 2.129765 0.000000 13 H 2.559542 1.076918 0.000000 14 C 3.166930 1.315531 2.072632 0.000000 15 H 3.461616 2.092420 3.042414 1.074600 0.000000 16 H 4.075774 2.091003 2.416011 1.073298 1.824400 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 -2.179203 -0.991584 -0.189867 2 1 0 -2.320514 -0.927830 -1.253204 3 1 0 -2.656078 -1.815979 0.304977 4 6 0 -1.460011 -0.108987 0.469312 5 1 0 -1.338363 -0.207838 1.534740 6 6 0 -0.763245 1.076859 -0.150385 7 1 0 -0.925741 1.082394 -1.223156 8 1 0 -1.191643 1.992566 0.248731 9 6 0 0.758228 1.075917 0.145850 10 1 0 0.920465 1.086722 1.218654 11 1 0 1.188470 1.989005 -0.257524 12 6 0 1.454445 -0.113569 -0.468098 13 1 0 1.319100 -0.227769 -1.530356 14 6 0 2.189095 -0.981699 0.193159 15 1 0 2.343023 -0.903352 1.253787 16 1 0 2.665432 -1.809548 -0.296470 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7354001 2.1915428 1.7860432 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 218.7783047109 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) = -231.691662824 A.U. after 13 cycles Convg = 0.3036D-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 -0.000047617 -0.000061396 -0.000111154 2 1 -0.000003943 0.000023327 0.000028553 3 1 -0.000028616 0.000034588 0.000064334 4 6 0.000269216 -0.000206023 -0.000183558 5 1 -0.000045218 0.000125239 0.000076405 6 6 -0.000415203 0.000435308 -0.000262916 7 1 0.000105993 -0.000052760 0.000155494 8 1 0.000079174 -0.000142296 0.000097760 9 6 0.000351434 -0.000068881 0.000564535 10 1 -0.000115210 0.000058749 -0.000074031 11 1 -0.000091906 -0.000059462 -0.000202369 12 6 -0.000198521 -0.000237332 -0.000220823 13 1 0.000082443 0.000055747 0.000029220 14 6 0.000063970 0.000133327 0.000039943 15 1 -0.000002932 -0.000023608 -0.000002394 16 1 -0.000003064 -0.000014525 0.000001001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000564535 RMS 0.000171087 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000216948 RMS 0.000084945 Search for a local minimum. Step number 14 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 DE= -2.52D-05 DEPred=-3.45D-05 R= 7.30D-01 SS= 1.41D+00 RLast= 1.27D-01 DXNew= 3.7928D+00 3.8176D-01 Trust test= 7.30D-01 RLast= 1.27D-01 DXMaxT set to 2.26D+00 ITU= 1 1 1 1 -1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00195 0.00242 0.00358 0.01416 0.01922 Eigenvalues --- 0.02670 0.02721 0.02907 0.03850 0.04153 Eigenvalues --- 0.04203 0.05336 0.05375 0.09094 0.10738 Eigenvalues --- 0.12676 0.12812 0.14504 0.15644 0.15997 Eigenvalues --- 0.16003 0.16009 0.16025 0.19831 0.21476 Eigenvalues --- 0.22127 0.24882 0.28046 0.28765 0.33785 Eigenvalues --- 0.36951 0.37211 0.37229 0.37230 0.37231 Eigenvalues --- 0.37235 0.37283 0.37363 0.37453 0.37558 Eigenvalues --- 0.53946 0.64643 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 RFO step: Lambda=-1.53190296D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.77035 0.16489 0.01973 0.04503 Iteration 1 RMS(Cart)= 0.00809229 RMS(Int)= 0.00002516 Iteration 2 RMS(Cart)= 0.00003603 RMS(Int)= 0.00000160 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000160 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03066 0.00001 0.00008 -0.00005 0.00002 2.03068 R2 2.02818 0.00001 0.00002 0.00002 0.00003 2.02822 R3 2.48607 0.00006 -0.00006 0.00022 0.00016 2.48623 R4 2.03504 -0.00003 0.00004 -0.00015 -0.00011 2.03492 R5 2.85076 -0.00003 -0.00008 0.00007 -0.00001 2.85074 R6 2.05039 -0.00004 0.00013 -0.00022 -0.00009 2.05030 R7 2.05393 0.00002 0.00012 0.00004 0.00017 2.05410 R8 2.92916 0.00019 -0.00062 0.00147 0.00085 2.93001 R9 2.05046 -0.00007 0.00016 -0.00037 -0.00021 2.05025 R10 2.05411 0.00002 0.00003 0.00001 0.00005 2.05416 R11 2.85125 -0.00016 -0.00031 -0.00036 -0.00067 2.85058 R12 2.03508 -0.00007 -0.00011 -0.00003 -0.00015 2.03493 R13 2.48599 0.00011 -0.00002 0.00030 0.00027 2.48627 R14 2.03070 0.00000 0.00004 -0.00005 -0.00001 2.03069 R15 2.02824 -0.00001 0.00002 -0.00004 -0.00002 2.02822 A1 2.03016 -0.00004 -0.00034 0.00003 -0.00031 2.02986 A2 2.12693 -0.00001 0.00021 -0.00022 -0.00001 2.12692 A3 2.12609 0.00005 0.00012 0.00018 0.00030 2.12640 A4 2.08966 -0.00002 -0.00034 0.00006 -0.00028 2.08938 A5 2.18222 -0.00019 -0.00010 -0.00077 -0.00087 2.18136 A6 2.01130 0.00022 0.00043 0.00072 0.00115 2.01245 A7 1.91877 0.00005 0.00022 0.00044 0.00066 1.91943 A8 1.90644 0.00004 0.00005 0.00070 0.00074 1.90718 A9 1.95452 0.00021 0.00094 0.00044 0.00138 1.95590 A10 1.87521 0.00007 -0.00025 0.00043 0.00018 1.87539 A11 1.91342 -0.00017 -0.00016 -0.00115 -0.00130 1.91212 A12 1.89359 -0.00021 -0.00088 -0.00085 -0.00174 1.89185 A13 1.91316 -0.00009 -0.00065 -0.00029 -0.00094 1.91222 A14 1.89345 -0.00017 -0.00061 -0.00084 -0.00145 1.89200 A15 1.95588 0.00003 0.00057 -0.00082 -0.00025 1.95564 A16 1.87481 0.00005 -0.00010 0.00076 0.00067 1.87548 A17 1.91896 0.00005 0.00021 -0.00013 0.00008 1.91904 A18 1.90561 0.00013 0.00054 0.00139 0.00193 1.90754 A19 2.01194 0.00010 0.00040 0.00017 0.00057 2.01252 A20 2.18144 -0.00005 -0.00020 0.00003 -0.00017 2.18127 A21 2.08980 -0.00006 -0.00020 -0.00021 -0.00041 2.08939 A22 2.12704 -0.00002 0.00021 -0.00036 -0.00016 2.12688 A23 2.12649 0.00000 0.00010 -0.00007 0.00003 2.12652 A24 2.02965 0.00002 -0.00031 0.00045 0.00013 2.02978 D1 -3.13809 0.00005 -0.00034 0.00367 0.00333 -3.13476 D2 0.00506 0.00001 0.00109 -0.00001 0.00108 0.00615 D3 0.00198 -0.00003 0.00031 -0.00085 -0.00054 0.00144 D4 -3.13805 -0.00007 0.00175 -0.00454 -0.00279 -3.14084 D5 -0.02069 -0.00007 -0.01397 0.00230 -0.01167 -0.03236 D6 2.03286 0.00007 -0.01411 0.00349 -0.01062 2.02225 D7 -2.15228 -0.00004 -0.01458 0.00316 -0.01141 -2.16369 D8 3.12240 -0.00011 -0.01258 -0.00124 -0.01382 3.10857 D9 -1.10723 0.00003 -0.01272 -0.00005 -0.01277 -1.12001 D10 0.99081 -0.00007 -0.01319 -0.00037 -0.01357 0.97724 D11 -1.02294 0.00001 0.00362 0.00582 0.00944 -1.01351 D12 -3.06527 0.00009 0.00444 0.00555 0.00999 -3.05528 D13 1.11268 0.00003 0.00382 0.00489 0.00870 1.12138 D14 3.12561 -0.00008 0.00280 0.00578 0.00858 3.13418 D15 1.08328 0.00000 0.00362 0.00550 0.00912 1.09241 D16 -1.02196 -0.00006 0.00300 0.00484 0.00784 -1.01412 D17 1.08258 0.00005 0.00368 0.00639 0.01007 1.09265 D18 -0.95975 0.00013 0.00450 0.00612 0.01062 -0.94913 D19 -3.06499 0.00007 0.00388 0.00546 0.00934 -3.05565 D20 0.97223 -0.00001 0.00146 0.00615 0.00761 0.97984 D21 -2.17160 0.00000 0.00287 0.00370 0.00657 -2.16503 D22 3.10455 -0.00007 0.00117 0.00512 0.00629 3.11084 D23 -0.03928 -0.00006 0.00258 0.00267 0.00525 -0.03403 D24 -1.12594 0.00009 0.00150 0.00679 0.00829 -1.11766 D25 2.01341 0.00010 0.00291 0.00434 0.00725 2.02066 D26 0.00759 -0.00002 -0.00050 -0.00077 -0.00127 0.00632 D27 -3.13757 0.00000 -0.00143 0.00306 0.00163 -3.13594 D28 -3.13633 -0.00001 0.00096 -0.00332 -0.00235 -3.13869 D29 0.00169 0.00001 0.00003 0.00051 0.00055 0.00224 Item Value Threshold Converged? Maximum Force 0.000217 0.000450 YES RMS Force 0.000085 0.000300 YES Maximum Displacement 0.026845 0.001800 NO RMS Displacement 0.008091 0.001200 NO Predicted change in Energy=-4.221635D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.780167 4.226023 -0.036497 2 1 0 -0.200003 3.964615 0.318016 3 1 0 0.909597 5.236149 -0.375372 4 6 0 1.768622 3.357833 -0.049008 5 1 0 2.738951 3.658901 -0.405932 6 6 0 1.666224 1.924000 0.408542 7 1 0 0.666527 1.723865 0.779651 8 1 0 1.837884 1.264117 -0.437990 9 6 0 2.705323 1.588233 1.509254 10 1 0 3.705473 1.781220 1.135668 11 1 0 2.639340 0.526116 1.730965 12 6 0 2.466713 2.376910 2.772785 13 1 0 1.485042 2.271630 3.202697 14 6 0 3.355002 3.151621 3.357396 15 1 0 4.343440 3.283729 2.957033 16 1 0 3.132232 3.687204 4.260431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074592 0.000000 3 H 1.073286 1.824499 0.000000 4 C 1.315657 2.092457 2.091054 0.000000 5 H 2.072425 3.042206 2.415612 1.076836 0.000000 6 C 2.506485 2.766787 3.486737 1.508547 2.196359 7 H 2.634351 2.446415 3.705307 2.138023 3.073258 8 H 3.170622 3.466586 4.079543 2.130669 2.558894 9 C 3.612964 3.937914 4.481488 2.537139 2.820768 10 H 3.988539 4.548463 4.694326 2.764156 2.614647 11 H 4.502195 4.677774 5.441790 3.456165 3.793494 12 C 3.762409 3.957029 4.528880 3.067908 3.438293 13 H 3.848230 3.745258 4.682102 3.440034 4.064358 14 C 4.393475 4.747300 4.925324 3.763337 3.847010 15 H 4.748269 5.298198 5.167993 3.958720 3.744953 16 H 4.928096 5.169467 5.369358 4.532017 4.682992 6 7 8 9 10 6 C 0.000000 7 H 1.084975 0.000000 8 H 1.086982 1.751026 0.000000 9 C 1.550494 2.169656 2.156215 0.000000 10 H 2.169708 3.060266 2.496334 1.084947 0.000000 11 H 2.156348 2.496315 2.427209 1.087015 1.751087 12 C 2.536840 2.764005 3.455837 1.508462 2.137645 13 H 2.821519 2.615562 3.793966 2.196330 3.073015 14 C 3.613137 3.988879 4.502141 2.506370 2.633800 15 H 3.938420 4.549050 4.677908 2.766622 2.445793 16 H 4.482758 4.695768 5.442596 3.486676 3.704798 11 12 13 14 15 11 H 0.000000 12 C 2.130875 0.000000 13 H 2.558362 1.076841 0.000000 14 C 3.170288 1.315676 2.072454 0.000000 15 H 3.465780 2.092456 3.042225 1.074594 0.000000 16 H 4.078433 2.091142 2.415758 1.073289 1.824463 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 2.188353 -0.985589 0.191102 2 1 0 2.333100 -0.917343 1.253712 3 1 0 2.665956 -1.810683 -0.301906 4 6 0 1.461100 -0.109773 -0.468445 5 1 0 1.333877 -0.214982 -1.532550 6 6 0 0.760559 1.074082 0.150784 7 1 0 0.918011 1.078052 1.224266 8 1 0 1.188628 1.991543 -0.244881 9 6 0 -0.760343 1.073991 -0.150695 10 1 0 -0.917899 1.077599 -1.224135 11 1 0 -1.188663 1.991428 0.244847 12 6 0 -1.460289 -0.110215 0.468330 13 1 0 -1.334971 -0.214254 1.532781 14 6 0 -2.188457 -0.985316 -0.191194 15 1 0 -2.334264 -0.916128 -1.253600 16 1 0 -2.669313 -1.808310 0.302169 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7492664 2.1840299 1.7826284 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 218.7135268994 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) = -231.691666173 A.U. after 13 cycles Convg = 0.1883D-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 0.000052988 0.000031546 0.000161140 2 1 -0.000014813 -0.000017346 -0.000065802 3 1 -0.000028737 -0.000023213 -0.000077753 4 6 0.000072407 -0.000083315 0.000184179 5 1 -0.000027362 -0.000002339 -0.000059451 6 6 -0.000145502 0.000058907 -0.000232544 7 1 0.000015656 0.000001643 -0.000002624 8 1 0.000003263 -0.000008425 0.000010690 9 6 0.000100838 0.000145650 0.000103521 10 1 -0.000001468 -0.000026755 -0.000043482 11 1 -0.000023816 0.000053886 0.000014180 12 6 0.000037111 -0.000199550 0.000072435 13 1 -0.000012236 0.000075938 -0.000031098 14 6 0.000029193 -0.000125300 0.000055368 15 1 -0.000022128 0.000047245 -0.000033253 16 1 -0.000035395 0.000071430 -0.000055505 ------------------------------------------------------------------- Cartesian Forces: Max 0.000232544 RMS 0.000079867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000129445 RMS 0.000041930 Search for a local minimum. Step number 15 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 11 12 13 14 15 DE= -3.35D-06 DEPred=-4.22D-06 R= 7.93D-01 SS= 1.41D+00 RLast= 4.52D-02 DXNew= 3.7928D+00 1.3553D-01 Trust test= 7.93D-01 RLast= 4.52D-02 DXMaxT set to 2.26D+00 ITU= 1 1 1 1 1 -1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00189 0.00249 0.00368 0.01562 0.01920 Eigenvalues --- 0.02714 0.02727 0.03379 0.04020 0.04168 Eigenvalues --- 0.04647 0.05323 0.05418 0.09093 0.09560 Eigenvalues --- 0.12786 0.12811 0.14390 0.15433 0.15965 Eigenvalues --- 0.15998 0.16003 0.16026 0.19946 0.21694 Eigenvalues --- 0.22093 0.24519 0.27739 0.28936 0.32931 Eigenvalues --- 0.36873 0.37192 0.37229 0.37230 0.37231 Eigenvalues --- 0.37246 0.37268 0.37394 0.37417 0.37589 Eigenvalues --- 0.53955 0.64650 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-4.20992372D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.64007 0.31475 0.04425 -0.04552 0.04645 Iteration 1 RMS(Cart)= 0.00176127 RMS(Int)= 0.00000207 Iteration 2 RMS(Cart)= 0.00000207 RMS(Int)= 0.00000133 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000133 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03068 0.00000 0.00001 -0.00001 0.00000 2.03069 R2 2.02822 0.00000 0.00000 0.00001 0.00001 2.02822 R3 2.48623 -0.00001 -0.00006 0.00005 -0.00001 2.48622 R4 2.03492 -0.00001 0.00006 -0.00009 -0.00003 2.03490 R5 2.85074 -0.00013 -0.00002 -0.00034 -0.00037 2.85037 R6 2.05030 -0.00002 0.00006 -0.00012 -0.00005 2.05025 R7 2.05410 0.00000 0.00003 -0.00002 0.00001 2.05410 R8 2.93001 0.00010 -0.00015 0.00061 0.00046 2.93047 R9 2.05025 0.00001 0.00013 -0.00015 -0.00003 2.05023 R10 2.05416 -0.00005 -0.00005 0.00000 -0.00005 2.05411 R11 2.85058 -0.00006 0.00008 -0.00036 -0.00028 2.85030 R12 2.03493 -0.00001 0.00000 -0.00004 -0.00004 2.03490 R13 2.48627 -0.00004 -0.00008 0.00005 -0.00002 2.48624 R14 2.03069 0.00000 0.00002 -0.00003 0.00000 2.03068 R15 2.02822 0.00000 0.00001 -0.00001 0.00000 2.02822 A1 2.02986 -0.00001 -0.00001 -0.00011 -0.00012 2.02974 A2 2.12692 0.00000 0.00007 -0.00007 0.00001 2.12692 A3 2.12640 0.00001 -0.00006 0.00018 0.00012 2.12652 A4 2.08938 0.00000 0.00003 -0.00011 -0.00008 2.08929 A5 2.18136 -0.00003 0.00012 -0.00032 -0.00020 2.18116 A6 2.01245 0.00003 -0.00015 0.00044 0.00029 2.01274 A7 1.91943 0.00003 -0.00028 0.00044 0.00016 1.91959 A8 1.90718 0.00005 -0.00022 0.00056 0.00034 1.90752 A9 1.95590 -0.00012 0.00016 -0.00045 -0.00029 1.95561 A10 1.87539 -0.00001 -0.00011 0.00013 0.00002 1.87542 A11 1.91212 0.00003 0.00039 -0.00061 -0.00021 1.91190 A12 1.89185 0.00003 0.00004 -0.00004 0.00000 1.89185 A13 1.91222 -0.00003 0.00031 -0.00052 -0.00021 1.91200 A14 1.89200 0.00000 -0.00014 -0.00001 -0.00015 1.89185 A15 1.95564 0.00001 0.00044 -0.00050 -0.00006 1.95557 A16 1.87548 0.00001 -0.00012 0.00011 -0.00001 1.87547 A17 1.91904 0.00004 0.00002 0.00038 0.00040 1.91944 A18 1.90754 -0.00003 -0.00054 0.00056 0.00002 1.90756 A19 2.01252 0.00003 0.00005 0.00010 0.00015 2.01266 A20 2.18127 -0.00002 -0.00009 0.00006 -0.00003 2.18124 A21 2.08939 -0.00001 0.00005 -0.00016 -0.00011 2.08928 A22 2.12688 0.00000 0.00008 -0.00006 0.00002 2.12691 A23 2.12652 -0.00001 0.00000 0.00000 0.00000 2.12652 A24 2.02978 0.00000 -0.00009 0.00006 -0.00003 2.02976 D1 -3.13476 -0.00008 -0.00138 -0.00013 -0.00151 -3.13627 D2 0.00615 -0.00004 -0.00012 -0.00019 -0.00031 0.00584 D3 0.00144 0.00005 0.00016 0.00048 0.00064 0.00208 D4 -3.14084 0.00010 0.00142 0.00042 0.00184 -3.13900 D5 -0.03236 -0.00004 -0.00180 0.00052 -0.00127 -0.03363 D6 2.02225 -0.00001 -0.00223 0.00127 -0.00095 2.02129 D7 -2.16369 -0.00001 -0.00222 0.00130 -0.00092 -2.16461 D8 3.10857 0.00001 -0.00058 0.00046 -0.00012 3.10846 D9 -1.12001 0.00004 -0.00101 0.00121 0.00020 -1.11980 D10 0.97724 0.00003 -0.00100 0.00124 0.00024 0.97748 D11 -1.01351 -0.00003 -0.00236 0.00015 -0.00222 -1.01572 D12 -3.05528 -0.00002 -0.00231 0.00031 -0.00201 -3.05729 D13 1.12138 0.00000 -0.00182 -0.00007 -0.00190 1.11948 D14 3.13418 -0.00001 -0.00240 0.00033 -0.00207 3.13211 D15 1.09241 0.00000 -0.00235 0.00049 -0.00186 1.09054 D16 -1.01412 0.00003 -0.00186 0.00011 -0.00176 -1.01587 D17 1.09265 -0.00002 -0.00252 0.00053 -0.00198 1.09067 D18 -0.94913 -0.00001 -0.00247 0.00069 -0.00177 -0.95090 D19 -3.05565 0.00001 -0.00198 0.00031 -0.00166 -3.05731 D20 0.97984 -0.00004 -0.00257 0.00159 -0.00098 0.97886 D21 -2.16503 0.00003 -0.00103 0.00329 0.00226 -2.16277 D22 3.11084 -0.00004 -0.00186 0.00085 -0.00102 3.10983 D23 -0.03403 0.00003 -0.00032 0.00255 0.00223 -0.03180 D24 -1.11766 -0.00003 -0.00232 0.00154 -0.00078 -1.11843 D25 2.02066 0.00004 -0.00078 0.00325 0.00247 2.02313 D26 0.00632 0.00002 -0.00033 -0.00029 -0.00062 0.00570 D27 -3.13594 -0.00012 -0.00207 -0.00119 -0.00326 -3.13920 D28 -3.13869 0.00009 0.00127 0.00149 0.00276 -3.13593 D29 0.00224 -0.00005 -0.00047 0.00058 0.00012 0.00236 Item Value Threshold Converged? Maximum Force 0.000129 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.005431 0.001800 NO RMS Displacement 0.001761 0.001200 NO Predicted change in Energy=-9.592821D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.780351 4.225983 -0.034957 2 1 0 -0.200333 3.963511 0.317344 3 1 0 0.909262 5.236208 -0.373747 4 6 0 1.769265 3.358316 -0.047073 5 1 0 2.739686 3.660140 -0.403057 6 6 0 1.666577 1.924022 0.408325 7 1 0 0.666767 1.723262 0.778708 8 1 0 1.838865 1.265042 -0.438786 9 6 0 2.705124 1.587126 1.509559 10 1 0 3.705519 1.778751 1.135968 11 1 0 2.637712 0.525130 1.731277 12 6 0 2.466934 2.376106 2.772805 13 1 0 1.484749 2.272772 3.201962 14 6 0 3.355091 3.151792 3.356295 15 1 0 4.343269 3.284079 2.955357 16 1 0 3.131699 3.689924 4.257659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074593 0.000000 3 H 1.073290 1.824435 0.000000 4 C 1.315653 2.092457 2.091124 0.000000 5 H 2.072358 3.042158 2.415637 1.076820 0.000000 6 C 2.506176 2.766432 3.486508 1.508353 2.196363 7 H 2.634115 2.446106 3.705097 2.137947 3.073282 8 H 3.170284 3.465804 4.079038 2.130746 2.559150 9 C 3.613010 3.938307 4.481936 2.536936 2.820759 10 H 3.989563 4.549616 4.695987 2.764722 2.615542 11 H 4.501742 4.677197 5.441775 3.455961 3.793952 12 C 3.761666 3.957709 4.528500 3.066461 3.436457 13 H 3.845628 3.744212 4.679619 3.437380 4.061505 14 C 4.391328 4.747120 4.923422 3.760373 3.843159 15 H 4.745897 5.297647 5.165863 3.955451 3.740567 16 H 4.923692 5.167530 5.364712 4.527351 4.677268 6 7 8 9 10 6 C 0.000000 7 H 1.084946 0.000000 8 H 1.086985 1.751021 0.000000 9 C 1.550739 2.169694 2.156430 0.000000 10 H 2.169758 3.060184 2.495625 1.084934 0.000000 11 H 2.156433 2.495503 2.427921 1.086986 1.751049 12 C 2.536871 2.764639 3.455901 1.508315 2.137794 13 H 2.821187 2.615954 3.794202 2.196282 3.073143 14 C 3.612343 3.988952 4.501267 2.506206 2.633988 15 H 3.937233 4.548694 4.676404 2.766496 2.445999 16 H 4.481335 4.695396 5.441330 3.486514 3.704971 11 12 13 14 15 11 H 0.000000 12 C 2.130741 0.000000 13 H 2.558611 1.076820 0.000000 14 C 3.170909 1.315663 2.072359 0.000000 15 H 3.466857 2.092456 3.042153 1.074592 0.000000 16 H 4.079528 2.091129 2.415628 1.073288 1.824446 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 2.187762 -0.985184 0.191364 2 1 0 2.334534 -0.914860 1.253561 3 1 0 2.665794 -1.810377 -0.301071 4 6 0 1.459574 -0.110443 -0.468570 5 1 0 1.331513 -0.217026 -1.532422 6 6 0 0.760498 1.074454 0.149847 7 1 0 0.918702 1.079615 1.223185 8 1 0 1.188490 1.991362 -0.247191 9 6 0 -0.760921 1.074522 -0.150284 10 1 0 -0.919230 1.079061 -1.223596 11 1 0 -1.188747 1.991702 0.246308 12 6 0 -1.460141 -0.109953 0.468688 13 1 0 -1.333120 -0.215242 1.532794 14 6 0 -2.186885 -0.986069 -0.191034 15 1 0 -2.332333 -0.917225 -1.253509 16 1 0 -2.664928 -1.810975 0.301867 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7463848 2.1859204 1.7835738 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 218.7337023087 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) = -231.691666963 A.U. after 9 cycles Convg = 0.1418D-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 -0.000005564 0.000020936 0.000013759 2 1 0.000000612 -0.000007482 -0.000008234 3 1 0.000004308 -0.000006212 -0.000007483 4 6 -0.000001975 -0.000018677 0.000042731 5 1 -0.000002749 -0.000007960 -0.000018548 6 6 -0.000034495 -0.000010780 -0.000026809 7 1 -0.000009024 0.000015982 -0.000009334 8 1 0.000014636 0.000010708 0.000013482 9 6 0.000055535 -0.000020409 0.000024178 10 1 0.000011559 -0.000001427 -0.000007329 11 1 -0.000009696 0.000019835 -0.000005321 12 6 -0.000030288 0.000046989 -0.000033422 13 1 0.000007651 -0.000024584 0.000023596 14 6 -0.000002349 0.000007784 -0.000009641 15 1 0.000005682 -0.000018358 0.000008880 16 1 -0.000003843 -0.000006342 -0.000000506 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055535 RMS 0.000019020 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000027623 RMS 0.000009942 Search for a local minimum. Step number 16 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 11 12 13 14 15 16 DE= -7.90D-07 DEPred=-9.59D-07 R= 8.24D-01 Trust test= 8.24D-01 RLast= 9.03D-03 DXMaxT set to 2.26D+00 ITU= 0 1 1 1 1 1 -1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00201 0.00249 0.00370 0.01708 0.01941 Eigenvalues --- 0.02712 0.02732 0.03771 0.04014 0.04187 Eigenvalues --- 0.04680 0.05296 0.05390 0.09020 0.09307 Eigenvalues --- 0.12741 0.12823 0.14355 0.15490 0.15970 Eigenvalues --- 0.15998 0.16004 0.16030 0.19967 0.21733 Eigenvalues --- 0.22200 0.24029 0.27611 0.28860 0.32759 Eigenvalues --- 0.36861 0.37205 0.37228 0.37230 0.37231 Eigenvalues --- 0.37255 0.37265 0.37374 0.37430 0.37587 Eigenvalues --- 0.53951 0.64635 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-2.34856836D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.89990 0.07439 0.03742 -0.00474 -0.00697 Iteration 1 RMS(Cart)= 0.00069023 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03069 0.00000 -0.00001 0.00000 -0.00001 2.03068 R2 2.02822 0.00000 0.00000 -0.00001 -0.00001 2.02822 R3 2.48622 0.00001 0.00000 0.00001 0.00000 2.48623 R4 2.03490 0.00000 0.00000 -0.00001 0.00000 2.03489 R5 2.85037 -0.00003 0.00005 -0.00014 -0.00009 2.85028 R6 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R7 2.05410 -0.00001 -0.00001 -0.00004 -0.00005 2.05406 R8 2.93047 0.00002 -0.00003 0.00016 0.00013 2.93060 R9 2.05023 0.00001 0.00000 0.00002 0.00002 2.05025 R10 2.05411 -0.00002 0.00000 -0.00005 -0.00005 2.05405 R11 2.85030 0.00000 0.00007 -0.00008 -0.00001 2.85029 R12 2.03490 0.00000 0.00001 -0.00001 0.00001 2.03490 R13 2.48624 -0.00001 -0.00001 -0.00002 -0.00002 2.48622 R14 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R15 2.02822 0.00000 0.00000 -0.00001 -0.00001 2.02821 A1 2.02974 0.00001 0.00005 0.00002 0.00006 2.02980 A2 2.12692 0.00000 -0.00002 -0.00002 -0.00003 2.12689 A3 2.12652 -0.00001 -0.00003 0.00000 -0.00003 2.12649 A4 2.08929 0.00000 0.00004 -0.00005 -0.00001 2.08928 A5 2.18116 0.00001 0.00004 -0.00001 0.00003 2.18119 A6 2.01274 -0.00001 -0.00008 0.00006 -0.00002 2.01272 A7 1.91959 -0.00001 -0.00005 -0.00002 -0.00007 1.91952 A8 1.90752 0.00001 -0.00006 0.00005 -0.00001 1.90751 A9 1.95561 -0.00001 -0.00004 -0.00005 -0.00009 1.95553 A10 1.87542 0.00000 0.00003 0.00012 0.00015 1.87556 A11 1.91190 0.00002 0.00006 0.00006 0.00012 1.91203 A12 1.89185 -0.00001 0.00006 -0.00016 -0.00009 1.89176 A13 1.91200 0.00001 0.00009 -0.00004 0.00006 1.91206 A14 1.89185 0.00000 0.00004 -0.00017 -0.00013 1.89173 A15 1.95557 -0.00002 -0.00001 -0.00007 -0.00008 1.95549 A16 1.87547 0.00000 0.00002 0.00006 0.00008 1.87556 A17 1.91944 0.00001 -0.00005 0.00019 0.00013 1.91957 A18 1.90756 0.00000 -0.00009 0.00002 -0.00007 1.90749 A19 2.01266 0.00001 -0.00004 0.00010 0.00005 2.01272 A20 2.18124 -0.00001 0.00001 -0.00005 -0.00003 2.18121 A21 2.08928 0.00000 0.00003 -0.00005 -0.00002 2.08926 A22 2.12691 0.00000 -0.00002 0.00000 -0.00002 2.12689 A23 2.12652 -0.00001 -0.00001 -0.00003 -0.00004 2.12647 A24 2.02976 0.00001 0.00003 0.00003 0.00006 2.02982 D1 -3.13627 -0.00001 0.00007 -0.00054 -0.00048 -3.13674 D2 0.00584 0.00000 -0.00009 -0.00005 -0.00014 0.00570 D3 0.00208 0.00000 -0.00007 -0.00005 -0.00011 0.00197 D4 -3.13900 0.00001 -0.00023 0.00045 0.00022 -3.13877 D5 -0.03363 0.00000 0.00115 -0.00005 0.00110 -0.03253 D6 2.02129 0.00000 0.00112 0.00011 0.00123 2.02253 D7 -2.16461 -0.00001 0.00114 -0.00009 0.00105 -2.16356 D8 3.10846 0.00001 0.00100 0.00043 0.00143 3.10988 D9 -1.11980 0.00001 0.00097 0.00059 0.00156 -1.11825 D10 0.97748 0.00000 0.00098 0.00039 0.00137 0.97886 D11 -1.01572 0.00000 0.00004 0.00012 0.00016 -1.01556 D12 -3.05729 0.00000 -0.00006 0.00016 0.00010 -3.05719 D13 1.11948 0.00000 0.00003 0.00029 0.00032 1.11980 D14 3.13211 0.00001 0.00009 0.00013 0.00022 3.13233 D15 1.09054 0.00000 -0.00001 0.00017 0.00016 1.09070 D16 -1.01587 0.00001 0.00008 0.00030 0.00038 -1.01550 D17 1.09067 -0.00001 -0.00001 0.00004 0.00003 1.09070 D18 -0.95090 -0.00001 -0.00011 0.00008 -0.00003 -0.95093 D19 -3.05731 0.00000 -0.00002 0.00021 0.00019 -3.05713 D20 0.97886 0.00000 -0.00031 0.00020 -0.00012 0.97874 D21 -2.16277 -0.00001 -0.00058 -0.00036 -0.00095 -2.16371 D22 3.10983 0.00001 -0.00024 0.00023 -0.00001 3.10982 D23 -0.03180 -0.00001 -0.00051 -0.00033 -0.00083 -0.03264 D24 -1.11843 0.00002 -0.00030 0.00044 0.00013 -1.11830 D25 2.02313 0.00000 -0.00057 -0.00012 -0.00069 2.02243 D26 0.00570 -0.00001 0.00006 -0.00012 -0.00006 0.00564 D27 -3.13920 0.00001 0.00023 0.00005 0.00029 -3.13891 D28 -3.13593 -0.00003 -0.00022 -0.00070 -0.00092 -3.13685 D29 0.00236 -0.00001 -0.00005 -0.00053 -0.00057 0.00178 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.003436 0.001800 NO RMS Displacement 0.000690 0.001200 YES Predicted change in Energy=-6.285112D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.780507 4.226026 -0.034539 2 1 0 -0.199906 3.963825 0.318710 3 1 0 0.909332 5.236092 -0.373821 4 6 0 1.769159 3.358072 -0.047540 5 1 0 2.739211 3.659486 -0.404876 6 6 0 1.666581 1.923922 0.408171 7 1 0 0.666766 1.723244 0.778584 8 1 0 1.839048 1.264785 -0.438751 9 6 0 2.705291 1.587447 1.509474 10 1 0 3.705663 1.779226 1.135864 11 1 0 2.637997 0.525501 1.731326 12 6 0 2.466734 2.376486 2.772609 13 1 0 1.484539 2.272960 3.201703 14 6 0 3.354915 3.151764 3.356577 15 1 0 4.343373 3.283575 2.956177 16 1 0 3.131326 3.689753 4.257972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074589 0.000000 3 H 1.073286 1.824465 0.000000 4 C 1.315655 2.092437 2.091106 0.000000 5 H 2.072351 3.042138 2.415597 1.076819 0.000000 6 C 2.506153 2.766402 3.486461 1.508304 2.196307 7 H 2.634013 2.445977 3.704994 2.137853 3.073213 8 H 3.170623 3.466395 4.079200 2.130676 2.558522 9 C 3.612599 3.937672 4.481616 2.536878 2.821211 10 H 3.989137 4.549031 4.695587 2.764642 2.615968 11 H 4.501382 4.676671 5.441471 3.455822 3.794136 12 C 3.760883 3.956290 4.528010 3.066490 3.437549 13 H 3.844917 3.742729 4.679250 3.437449 4.062519 14 C 4.391046 4.746033 4.923532 3.761010 3.845179 15 H 4.746220 5.297202 5.166608 3.956569 3.743170 16 H 4.923372 5.166237 5.364879 4.528018 4.679404 6 7 8 9 10 6 C 0.000000 7 H 1.084946 0.000000 8 H 1.086961 1.751096 0.000000 9 C 1.550807 2.169845 2.156402 0.000000 10 H 2.169869 3.060340 2.495660 1.084946 0.000000 11 H 2.156379 2.495608 2.427776 1.086958 1.751090 12 C 2.536853 2.764551 3.455821 1.508310 2.137895 13 H 2.821132 2.615806 3.794074 2.196315 3.073249 14 C 3.612639 3.989092 4.501451 2.506169 2.634094 15 H 3.937792 4.549064 4.676825 2.766425 2.446074 16 H 4.481585 4.695461 5.441476 3.486465 3.705069 11 12 13 14 15 11 H 0.000000 12 C 2.130668 0.000000 13 H 2.558532 1.076823 0.000000 14 C 3.170594 1.315652 2.072339 0.000000 15 H 3.466344 2.092434 3.042130 1.074590 0.000000 16 H 4.079192 2.091090 2.415557 1.073283 1.824475 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 -2.187141 -0.985753 -0.191213 2 1 0 -2.333011 -0.916400 -1.253595 3 1 0 -2.665476 -1.810534 0.301610 4 6 0 -1.459922 -0.110097 0.468580 5 1 0 -1.333100 -0.215449 1.532702 6 6 0 -0.760723 1.074454 -0.150241 7 1 0 -0.918854 1.079112 -1.223591 8 1 0 -1.188604 1.991529 0.246466 9 6 0 0.760704 1.074469 0.150195 10 1 0 0.918871 1.079283 1.223539 11 1 0 1.188565 1.991490 -0.246651 12 6 0 1.459865 -0.110154 -0.468549 13 1 0 1.332927 -0.215649 -1.532647 14 6 0 2.187217 -0.985692 0.191247 15 1 0 2.333291 -0.916159 1.253590 16 1 0 2.665391 -1.810586 -0.301536 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7461901 2.1860125 1.7836350 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 218.7345817298 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) = -231.691667016 A.U. after 14 cycles Convg = 0.2246D-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 -0.000003345 0.000004666 -0.000008690 2 1 0.000000397 0.000001564 0.000004838 3 1 0.000001364 0.000000066 0.000002401 4 6 -0.000006387 -0.000002181 -0.000001237 5 1 0.000004688 0.000000560 0.000001086 6 6 0.000006894 0.000001502 -0.000005642 7 1 0.000002639 -0.000003491 0.000000151 8 1 -0.000001325 0.000000357 0.000000474 9 6 -0.000011414 -0.000006848 0.000008313 10 1 -0.000003668 0.000001507 -0.000000051 11 1 0.000002550 -0.000002603 0.000000200 12 6 0.000007302 -0.000008386 0.000000350 13 1 -0.000004776 0.000003850 -0.000007015 14 6 0.000004248 0.000004743 0.000004035 15 1 -0.000002307 0.000007657 -0.000003052 16 1 0.000003138 -0.000002964 0.000003840 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011414 RMS 0.000004484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000011130 RMS 0.000003459 Search for a local minimum. Step number 17 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 11 12 13 14 15 16 17 DE= -5.32D-08 DEPred=-6.29D-08 R= 8.47D-01 Trust test= 8.47D-01 RLast= 3.80D-03 DXMaxT set to 2.26D+00 ITU= 0 0 1 1 1 1 1 -1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00183 0.00254 0.00364 0.01727 0.01947 Eigenvalues --- 0.02716 0.03163 0.03903 0.04002 0.04245 Eigenvalues --- 0.04829 0.05325 0.05404 0.08961 0.09259 Eigenvalues --- 0.12747 0.13069 0.14434 0.15482 0.15970 Eigenvalues --- 0.15998 0.16003 0.16063 0.19790 0.21681 Eigenvalues --- 0.22245 0.24338 0.27618 0.28941 0.32523 Eigenvalues --- 0.36874 0.37195 0.37226 0.37230 0.37231 Eigenvalues --- 0.37256 0.37313 0.37397 0.37485 0.37566 Eigenvalues --- 0.54004 0.64828 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-2.42608366D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.82287 0.15706 0.01275 0.00876 -0.00144 Iteration 1 RMS(Cart)= 0.00040354 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R2 2.02822 0.00000 0.00000 0.00000 0.00000 2.02821 R3 2.48623 0.00001 0.00000 0.00001 0.00001 2.48624 R4 2.03489 0.00000 0.00000 0.00001 0.00001 2.03490 R5 2.85028 0.00000 0.00002 -0.00002 0.00000 2.85028 R6 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R7 2.05406 0.00000 0.00001 -0.00001 0.00000 2.05405 R8 2.93060 0.00000 -0.00003 0.00005 0.00002 2.93062 R9 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R10 2.05405 0.00000 0.00001 -0.00001 0.00000 2.05405 R11 2.85029 0.00000 0.00001 -0.00002 -0.00001 2.85028 R12 2.03490 0.00000 0.00000 0.00001 0.00001 2.03491 R13 2.48622 0.00001 0.00000 0.00001 0.00001 2.48623 R14 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R15 2.02821 0.00000 0.00000 0.00000 0.00000 2.02821 A1 2.02980 0.00000 -0.00001 0.00000 0.00000 2.02980 A2 2.12689 0.00000 0.00001 0.00000 0.00001 2.12690 A3 2.12649 0.00000 0.00000 -0.00001 -0.00001 2.12649 A4 2.08928 0.00000 0.00001 -0.00001 -0.00001 2.08927 A5 2.18119 0.00001 0.00000 0.00004 0.00004 2.18123 A6 2.01272 -0.00001 -0.00001 -0.00003 -0.00004 2.01268 A7 1.91952 0.00000 0.00000 0.00003 0.00003 1.91955 A8 1.90751 0.00000 -0.00001 0.00001 0.00000 1.90751 A9 1.95553 0.00000 0.00001 -0.00003 -0.00002 1.95551 A10 1.87556 0.00000 -0.00003 0.00002 -0.00001 1.87556 A11 1.91203 0.00000 -0.00001 0.00000 -0.00001 1.91202 A12 1.89176 0.00000 0.00003 -0.00003 0.00000 1.89175 A13 1.91206 0.00000 0.00000 -0.00004 -0.00003 1.91203 A14 1.89173 0.00000 0.00004 -0.00001 0.00002 1.89175 A15 1.95549 0.00000 0.00002 -0.00002 0.00000 1.95549 A16 1.87556 0.00000 -0.00002 0.00002 0.00000 1.87556 A17 1.91957 0.00000 -0.00003 0.00003 -0.00001 1.91956 A18 1.90749 0.00000 0.00000 0.00003 0.00003 1.90752 A19 2.01272 -0.00001 -0.00002 -0.00003 -0.00004 2.01268 A20 2.18121 0.00001 0.00001 0.00003 0.00003 2.18124 A21 2.08926 0.00000 0.00001 0.00000 0.00001 2.08927 A22 2.12689 0.00000 0.00000 0.00001 0.00001 2.12690 A23 2.12647 0.00000 0.00001 0.00000 0.00001 2.12648 A24 2.02982 0.00000 -0.00001 -0.00001 -0.00002 2.02980 D1 -3.13674 0.00001 0.00009 0.00003 0.00013 -3.13662 D2 0.00570 0.00000 0.00002 0.00002 0.00004 0.00574 D3 0.00197 0.00000 0.00001 -0.00004 -0.00004 0.00193 D4 -3.13877 0.00000 -0.00006 -0.00006 -0.00012 -3.13889 D5 -0.03253 0.00000 -0.00006 0.00051 0.00045 -0.03208 D6 2.02253 0.00000 -0.00010 0.00056 0.00046 2.02299 D7 -2.16356 0.00000 -0.00006 0.00050 0.00045 -2.16311 D8 3.10988 0.00000 -0.00012 0.00049 0.00037 3.11025 D9 -1.11825 0.00000 -0.00016 0.00054 0.00038 -1.11787 D10 0.97886 0.00000 -0.00012 0.00049 0.00037 0.97922 D11 -1.01556 0.00000 -0.00011 0.00027 0.00016 -1.01540 D12 -3.05719 0.00000 -0.00011 0.00028 0.00017 -3.05702 D13 1.11980 0.00000 -0.00014 0.00026 0.00012 1.11992 D14 3.13233 0.00000 -0.00012 0.00025 0.00014 3.13247 D15 1.09070 0.00000 -0.00011 0.00026 0.00015 1.09085 D16 -1.01550 0.00000 -0.00014 0.00024 0.00010 -1.01540 D17 1.09070 0.00000 -0.00009 0.00024 0.00015 1.09085 D18 -0.95093 0.00000 -0.00009 0.00025 0.00016 -0.95077 D19 -3.05713 0.00000 -0.00012 0.00023 0.00011 -3.05702 D20 0.97874 0.00000 0.00000 0.00030 0.00029 0.97903 D21 -2.16371 0.00001 0.00008 0.00033 0.00040 -2.16331 D22 3.10982 0.00000 -0.00001 0.00025 0.00024 3.11006 D23 -0.03264 0.00000 0.00007 0.00028 0.00035 -0.03228 D24 -1.11830 0.00000 -0.00006 0.00031 0.00025 -1.11804 D25 2.02243 0.00000 0.00002 0.00034 0.00036 2.02280 D26 0.00564 0.00001 0.00003 0.00010 0.00013 0.00577 D27 -3.13891 0.00000 0.00001 0.00005 0.00006 -3.13886 D28 -3.13685 0.00001 0.00012 0.00013 0.00024 -3.13660 D29 0.00178 0.00001 0.00009 0.00008 0.00017 0.00195 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001384 0.001800 YES RMS Displacement 0.000404 0.001200 YES Predicted change in Energy=-6.422523D-09 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) 1.0733 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3157 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0768 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5083 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0849 -DE/DX = 0.0 ! ! R7 R(6,8) 1.087 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5508 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0849 -DE/DX = 0.0 ! ! R10 R(9,11) 1.087 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5083 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0768 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3157 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0746 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0733 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.299 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8619 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.839 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.7069 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.9728 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.3203 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.9803 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.2922 -DE/DX = 0.0 ! ! A9 A(4,6,9) 112.0434 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.4619 -DE/DX = 0.0 ! ! A11 A(7,6,9) 109.5511 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.3897 -DE/DX = 0.0 ! ! A13 A(6,9,10) 109.553 -DE/DX = 0.0 ! ! A14 A(6,9,11) 108.3881 -DE/DX = 0.0 ! ! A15 A(6,9,12) 112.0415 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.4615 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.9833 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.2913 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.3203 -DE/DX = 0.0 ! ! A20 A(9,12,14) 124.974 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.7057 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.8618 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.8379 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.3001 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -179.7222 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.3267 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.1128 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -179.8384 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -1.8639 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 115.8822 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) -123.9626 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) 178.183 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) -64.0708 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) 56.0843 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) -58.1874 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -175.1639 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) 64.1598 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 179.4692 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) 62.4926 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) -58.1837 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) 62.4923 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) -54.4842 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -175.1605 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) 56.0777 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) -123.9717 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) 178.1795 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) -1.8699 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -64.0736 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 115.877 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) 0.3233 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) -179.8465 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -179.728 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 0.1021 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.780507 4.226026 -0.034539 2 1 0 -0.199906 3.963825 0.318710 3 1 0 0.909332 5.236092 -0.373821 4 6 0 1.769159 3.358072 -0.047540 5 1 0 2.739211 3.659486 -0.404876 6 6 0 1.666581 1.923922 0.408171 7 1 0 0.666766 1.723244 0.778584 8 1 0 1.839048 1.264785 -0.438751 9 6 0 2.705291 1.587447 1.509474 10 1 0 3.705663 1.779226 1.135864 11 1 0 2.637997 0.525501 1.731326 12 6 0 2.466734 2.376486 2.772609 13 1 0 1.484539 2.272960 3.201703 14 6 0 3.354915 3.151764 3.356577 15 1 0 4.343373 3.283575 2.956177 16 1 0 3.131326 3.689753 4.257972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074589 0.000000 3 H 1.073286 1.824465 0.000000 4 C 1.315655 2.092437 2.091106 0.000000 5 H 2.072351 3.042138 2.415597 1.076819 0.000000 6 C 2.506153 2.766402 3.486461 1.508304 2.196307 7 H 2.634013 2.445977 3.704994 2.137853 3.073213 8 H 3.170623 3.466395 4.079200 2.130676 2.558522 9 C 3.612599 3.937672 4.481616 2.536878 2.821211 10 H 3.989137 4.549031 4.695587 2.764642 2.615968 11 H 4.501382 4.676671 5.441471 3.455822 3.794136 12 C 3.760883 3.956290 4.528010 3.066490 3.437549 13 H 3.844917 3.742729 4.679250 3.437449 4.062519 14 C 4.391046 4.746033 4.923532 3.761010 3.845179 15 H 4.746220 5.297202 5.166608 3.956569 3.743170 16 H 4.923372 5.166237 5.364879 4.528018 4.679404 6 7 8 9 10 6 C 0.000000 7 H 1.084946 0.000000 8 H 1.086961 1.751096 0.000000 9 C 1.550807 2.169845 2.156402 0.000000 10 H 2.169869 3.060340 2.495660 1.084946 0.000000 11 H 2.156379 2.495608 2.427776 1.086958 1.751090 12 C 2.536853 2.764551 3.455821 1.508310 2.137895 13 H 2.821132 2.615806 3.794074 2.196315 3.073249 14 C 3.612639 3.989092 4.501451 2.506169 2.634094 15 H 3.937792 4.549064 4.676825 2.766425 2.446074 16 H 4.481585 4.695461 5.441476 3.486465 3.705069 11 12 13 14 15 11 H 0.000000 12 C 2.130668 0.000000 13 H 2.558532 1.076823 0.000000 14 C 3.170594 1.315652 2.072339 0.000000 15 H 3.466344 2.092434 3.042130 1.074590 0.000000 16 H 4.079192 2.091090 2.415557 1.073283 1.824475 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 -2.187141 -0.985753 -0.191213 2 1 0 -2.333011 -0.916400 -1.253595 3 1 0 -2.665476 -1.810534 0.301610 4 6 0 -1.459922 -0.110097 0.468580 5 1 0 -1.333100 -0.215449 1.532702 6 6 0 -0.760723 1.074454 -0.150241 7 1 0 -0.918854 1.079112 -1.223591 8 1 0 -1.188604 1.991529 0.246466 9 6 0 0.760704 1.074469 0.150195 10 1 0 0.918871 1.079283 1.223539 11 1 0 1.188565 1.991490 -0.246651 12 6 0 1.459865 -0.110154 -0.468549 13 1 0 1.332927 -0.215649 -1.532647 14 6 0 2.187217 -0.985692 0.191247 15 1 0 2.333291 -0.916159 1.253590 16 1 0 2.665391 -1.810586 -0.301536 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7461901 2.1860125 1.7836350 ********************************************************************** 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 -- -11.16997 -11.16968 -11.16880 -11.16861 -11.15427 Alpha occ. eigenvalues -- -11.15426 -1.09908 -1.04819 -0.97732 -0.86486 Alpha occ. eigenvalues -- -0.75869 -0.75498 -0.64665 -0.63626 -0.59999 Alpha occ. eigenvalues -- -0.59900 -0.55351 -0.52384 -0.49998 -0.47376 Alpha occ. eigenvalues -- -0.46622 -0.36010 -0.35782 Alpha virt. eigenvalues -- 0.19002 0.19678 0.28444 0.28763 0.30652 Alpha virt. eigenvalues -- 0.32441 0.33117 0.35707 0.36486 0.37662 Alpha virt. eigenvalues -- 0.38332 0.38906 0.44021 0.50063 0.52804 Alpha virt. eigenvalues -- 0.59279 0.61876 0.84679 0.90497 0.93241 Alpha virt. eigenvalues -- 0.94759 0.94785 1.01701 1.02380 1.05185 Alpha virt. eigenvalues -- 1.08797 1.09197 1.12181 1.12277 1.15000 Alpha virt. eigenvalues -- 1.19762 1.23008 1.27925 1.30674 1.34604 Alpha virt. eigenvalues -- 1.35058 1.37258 1.40326 1.40431 1.44115 Alpha virt. eigenvalues -- 1.46235 1.48699 1.62136 1.62820 1.65840 Alpha virt. eigenvalues -- 1.72975 1.76955 1.97849 2.18684 2.25550 Alpha virt. eigenvalues -- 2.49061 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.187669 0.399980 0.396373 0.549011 -0.040201 -0.078355 2 H 0.399980 0.472006 -0.021818 -0.055071 0.002328 -0.001964 3 H 0.396373 -0.021818 0.467185 -0.051144 -0.002165 0.002631 4 C 0.549011 -0.055071 -0.051144 5.266750 0.398151 0.267068 5 H -0.040201 0.002328 -0.002165 0.398151 0.461003 -0.041259 6 C -0.078355 -0.001964 0.002631 0.267068 -0.041259 5.458637 7 H 0.001955 0.002359 0.000056 -0.050535 0.002267 0.391224 8 H 0.000531 0.000080 -0.000064 -0.048817 -0.000152 0.387702 9 C 0.000849 0.000001 -0.000071 -0.090292 -0.000405 0.248430 10 H 0.000080 0.000004 0.000001 -0.001257 0.001945 -0.041194 11 H -0.000049 0.000000 0.000001 0.003923 -0.000024 -0.045029 12 C 0.000695 0.000027 0.000006 0.001767 0.000186 -0.090296 13 H 0.000060 0.000028 0.000001 0.000186 0.000019 -0.000406 14 C -0.000064 0.000000 0.000004 0.000695 0.000060 0.000849 15 H 0.000000 0.000000 0.000000 0.000027 0.000028 0.000001 16 H 0.000004 0.000000 0.000000 0.000006 0.000001 -0.000071 7 8 9 10 11 12 1 C 0.001955 0.000531 0.000849 0.000080 -0.000049 0.000695 2 H 0.002359 0.000080 0.000001 0.000004 0.000000 0.000027 3 H 0.000056 -0.000064 -0.000071 0.000001 0.000001 0.000006 4 C -0.050535 -0.048817 -0.090292 -0.001257 0.003923 0.001767 5 H 0.002267 -0.000152 -0.000405 0.001945 -0.000024 0.000186 6 C 0.391224 0.387702 0.248430 -0.041194 -0.045029 -0.090296 7 H 0.501009 -0.023221 -0.041198 0.002908 -0.001295 -0.001257 8 H -0.023221 0.503807 -0.045026 -0.001295 -0.001408 0.003923 9 C -0.041198 -0.045026 5.458636 0.391224 0.387697 0.267070 10 H 0.002908 -0.001295 0.391224 0.500999 -0.023222 -0.050527 11 H -0.001295 -0.001408 0.387697 -0.023222 0.503815 -0.048820 12 C -0.001257 0.003923 0.267070 -0.050527 -0.048820 5.266745 13 H 0.001946 -0.000024 -0.041259 0.002267 -0.000151 0.398152 14 C 0.000080 -0.000049 -0.078350 0.001955 0.000531 0.549010 15 H 0.000004 0.000000 -0.001964 0.002358 0.000080 -0.055071 16 H 0.000001 0.000001 0.002631 0.000056 -0.000064 -0.051147 13 14 15 16 1 C 0.000060 -0.000064 0.000000 0.000004 2 H 0.000028 0.000000 0.000000 0.000000 3 H 0.000001 0.000004 0.000000 0.000000 4 C 0.000186 0.000695 0.000027 0.000006 5 H 0.000019 0.000060 0.000028 0.000001 6 C -0.000406 0.000849 0.000001 -0.000071 7 H 0.001946 0.000080 0.000004 0.000001 8 H -0.000024 -0.000049 0.000000 0.000001 9 C -0.041259 -0.078350 -0.001964 0.002631 10 H 0.002267 0.001955 0.002358 0.000056 11 H -0.000151 0.000531 0.000080 -0.000064 12 C 0.398152 0.549010 -0.055071 -0.051147 13 H 0.461007 -0.040203 0.002328 -0.002165 14 C -0.040203 5.187671 0.399980 0.396375 15 H 0.002328 0.399980 0.472004 -0.021817 16 H -0.002165 0.396375 -0.021817 0.467185 Mulliken atomic charges: 1 1 C -0.418538 2 H 0.202041 3 H 0.209005 4 C -0.190467 5 H 0.218218 6 C -0.457968 7 H 0.213698 8 H 0.224014 9 C -0.457972 10 H 0.213698 11 H 0.224016 12 C -0.190462 13 H 0.218216 14 C -0.418544 15 H 0.202042 16 H 0.209005 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.007493 4 C 0.027750 6 C -0.020256 9 C -0.020258 12 C 0.027754 14 C -0.007497 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 735.9036 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.3806 Z= 0.0000 Tot= 0.3806 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.7321 YY= -38.3921 ZZ= -36.3687 XY= 0.0001 XZ= 0.6220 YZ= 0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9011 YY= 0.4389 ZZ= 2.4623 XY= 0.0001 XZ= 0.6220 YZ= 0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0005 YYY= 1.2410 ZZZ= 0.0002 XYY= -0.0001 XXY= -8.2198 XXZ= 0.0021 XZZ= -0.0002 YZZ= -0.8664 YYZ= -0.0006 XYZ= 0.3127 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -712.3217 YYYY= -250.2375 ZZZZ= -92.9435 XXXY= 0.0024 XXXZ= 8.4878 YYYX= -0.0013 YYYZ= 0.0010 ZZZX= 3.2561 ZZZY= 0.0015 XXYY= -136.6888 XXZZ= -121.0540 YYZZ= -59.6596 XXYZ= -0.0002 YYXZ= -3.8769 ZZXY= 0.0008 N-N= 2.187345817298D+02 E-N=-9.757201920378D+02 KE= 2.312793459187D+02 1|1|UNPC-CHWS-LAP26|FOpt|RHF|3-21G|C6H10|BW08|18-Mar-2011|0||# opt hf/ 3-21g geom=connectivity||react_gauche||0,1|C,0.7805065245,4.2260262162 ,-0.0345388247|H,-0.1999057131,3.9638249475,0.3187097593|H,0.909331784 4,5.236092435,-0.3738206811|C,1.7691593588,3.3580716348,-0.0475403649| H,2.7392105925,3.6594860707,-0.4048758816|C,1.6665805117,1.9239218953, 0.4081712688|H,0.6667656313,1.7232444366,0.7785844119|H,1.8390478716,1 .2647847836,-0.4387512066|C,2.7052911275,1.5874472945,1.5094742273|H,3 .7056633326,1.7792264406,1.1358639922|H,2.6379969564,0.525500579,1.731 3264882|C,2.4667343067,2.3764858127,2.7726086711|H,1.484538666,2.27296 0197,3.2017025542|C,3.3549145255,3.1517639553,3.3565768723|H,4.3433726 896,3.2835752535,2.9561765068|H,3.1313263241,3.6897534175,4.2579717567 ||Version=IA32W-G09RevB.01|State=1-A|HF=-231.691667|RMSD=2.246e-009|RM SF=4.484e-006|Dipole=0.0085831,-0.1405157,-0.0510552|Quadrupole=1.1802 654,0.1715339,-1.3517993,0.5713059,-1.4300255,0.5221215|PG=C01 [X(C6H1 0)]||@ NO SCIENCE HAS EVER MADE MORE RAPID PROGRESS IN A SHORTER TIME THAN CHEMISTRY. -- MARTIN HEINRICH KLOPROTH, 1791 (FIRST PROFESSOR OF CHEMISTRY AT THE UNIVERSITY OF BERLIN) Job cpu time: 0 days 0 hours 3 minutes 37.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 18 12:50:07 2011.