Entering Link 1 = C:\G09W\l1.exe PID= 1440. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 11-Mar-2013 ****************************************** %chk=\\ic.ac.uk\homes\mh2710\Desktop\computatuonal module 3\hexadiene-gauche-opt i.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; --------------------- hexadiene-gauche-opti --------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -3.24426 0.7103 0.01123 C -1.70575 0.75461 -0.03986 H -3.61473 0.18873 -0.84645 H -3.55715 0.20298 0.89984 H -1.32014 -0.24348 -0.04442 H -1.39286 1.26192 -0.92847 C -3.79925 2.1468 0.0178 C -5.13797 2.3575 0.01507 H -3.13129 2.98021 -0.04667 H -5.52241 3.35557 -0.01587 H -5.81052 1.52578 0.04386 C -1.17255 1.50528 1.19456 C 0.03907 1.18585 1.7108 H -1.75872 2.27905 1.64465 H 0.40954 1.70742 2.56848 H 0.62525 0.41208 1.26071 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.07 estimate D2E/DX2 ! ! R4 R(1,7) 1.54 estimate D2E/DX2 ! ! R5 R(2,5) 1.07 estimate D2E/DX2 ! ! R6 R(2,6) 1.07 estimate D2E/DX2 ! ! R7 R(2,12) 1.54 estimate D2E/DX2 ! ! R8 R(7,8) 1.3552 estimate D2E/DX2 ! ! R9 R(7,9) 1.07 estimate D2E/DX2 ! ! R10 R(8,10) 1.07 estimate D2E/DX2 ! ! R11 R(8,11) 1.07 estimate D2E/DX2 ! ! R12 R(12,13) 1.3552 estimate D2E/DX2 ! ! R13 R(12,14) 1.07 estimate D2E/DX2 ! ! R14 R(13,15) 1.07 estimate D2E/DX2 ! ! R15 R(13,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,7) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,7) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,7) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,5) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,6) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,12) 109.4712 estimate D2E/DX2 ! ! A10 A(5,2,6) 109.4712 estimate D2E/DX2 ! ! A11 A(5,2,12) 109.4712 estimate D2E/DX2 ! ! A12 A(6,2,12) 109.4712 estimate D2E/DX2 ! ! A13 A(1,7,8) 120.0672 estimate D2E/DX2 ! ! A14 A(1,7,9) 120.0868 estimate D2E/DX2 ! ! A15 A(8,7,9) 119.6996 estimate D2E/DX2 ! ! A16 A(7,8,10) 120.0 estimate D2E/DX2 ! ! A17 A(7,8,11) 120.0 estimate D2E/DX2 ! ! A18 A(10,8,11) 120.0 estimate D2E/DX2 ! ! A19 A(2,12,13) 120.0 estimate D2E/DX2 ! ! A20 A(2,12,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A22 A(12,13,15) 120.0 estimate D2E/DX2 ! ! A23 A(12,13,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,13,16) 120.0 estimate D2E/DX2 ! ! D1 D(3,1,2,5) -60.0 estimate D2E/DX2 ! ! D2 D(3,1,2,6) 60.0 estimate D2E/DX2 ! ! D3 D(3,1,2,12) 180.0 estimate D2E/DX2 ! ! D4 D(4,1,2,5) 60.0 estimate D2E/DX2 ! ! D5 D(4,1,2,6) 180.0 estimate D2E/DX2 ! ! D6 D(4,1,2,12) -60.0 estimate D2E/DX2 ! ! D7 D(7,1,2,5) 180.0 estimate D2E/DX2 ! ! D8 D(7,1,2,6) -60.0 estimate D2E/DX2 ! ! D9 D(7,1,2,12) 60.0 estimate D2E/DX2 ! ! D10 D(2,1,7,8) 177.7951 estimate D2E/DX2 ! ! D11 D(2,1,7,9) 2.2049 estimate D2E/DX2 ! ! D12 D(3,1,7,8) 57.7951 estimate D2E/DX2 ! ! D13 D(3,1,7,9) -117.7951 estimate D2E/DX2 ! ! D14 D(4,1,7,8) -62.2049 estimate D2E/DX2 ! ! D15 D(4,1,7,9) 122.2049 estimate D2E/DX2 ! ! D16 D(1,2,12,13) 150.0 estimate D2E/DX2 ! ! D17 D(1,2,12,14) -30.0 estimate D2E/DX2 ! ! D18 D(5,2,12,13) 30.0 estimate D2E/DX2 ! ! D19 D(5,2,12,14) -150.0 estimate D2E/DX2 ! ! D20 D(6,2,12,13) -90.0 estimate D2E/DX2 ! ! D21 D(6,2,12,14) 90.0 estimate D2E/DX2 ! ! D22 D(1,7,8,10) -177.8036 estimate D2E/DX2 ! ! D23 D(1,7,8,11) 2.1964 estimate D2E/DX2 ! ! D24 D(9,7,8,10) -2.1964 estimate D2E/DX2 ! ! D25 D(9,7,8,11) 177.8036 estimate D2E/DX2 ! ! D26 D(2,12,13,15) -179.9999 estimate D2E/DX2 ! ! D27 D(2,12,13,16) 0.0001 estimate D2E/DX2 ! ! D28 D(14,12,13,15) 0.0001 estimate D2E/DX2 ! ! D29 D(14,12,13,16) -179.9999 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.244261 0.710295 0.011230 2 6 0 -1.705747 0.754611 -0.039858 3 1 0 -3.614729 0.188727 -0.846453 4 1 0 -3.557153 0.202983 0.899843 5 1 0 -1.320139 -0.243480 -0.044424 6 1 0 -1.392856 1.261923 -0.928471 7 6 0 -3.799249 2.146800 0.017801 8 6 0 -5.137967 2.357499 0.015070 9 1 0 -3.131288 2.980209 -0.046666 10 1 0 -5.522405 3.355572 -0.015875 11 1 0 -5.810515 1.525784 0.043858 12 6 0 -1.172550 1.505279 1.194564 13 6 0 0.039074 1.185852 1.710801 14 1 0 -1.758722 2.279052 1.644651 15 1 0 0.409541 1.707420 2.568485 16 1 0 0.625246 0.412081 1.260713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 H 1.070000 2.148263 0.000000 4 H 1.070000 2.148263 1.747303 0.000000 5 H 2.148263 1.070000 2.468846 2.468846 0.000000 6 H 2.148263 1.070000 2.468846 3.024610 1.747303 7 C 1.540000 2.514809 2.148263 2.148263 3.444314 8 C 2.509864 3.788456 2.786763 2.814913 4.620005 9 H 2.273461 2.643010 2.943764 2.964832 3.697626 10 H 3.491155 4.618707 3.789195 3.826170 5.532905 11 H 2.692906 4.177420 2.720634 2.749574 4.827170 12 C 2.514809 1.540000 3.444314 2.732978 2.148263 13 C 3.727598 2.509019 4.569911 3.815302 2.640315 14 H 2.708485 2.272510 3.744306 2.845902 3.067328 15 H 4.569910 3.490808 5.492083 4.558767 3.691218 16 H 4.077159 2.691159 4.739981 4.203143 2.432624 6 7 8 9 10 6 H 0.000000 7 C 2.732978 0.000000 8 C 4.014525 1.355200 0.000000 9 H 2.598505 1.070000 2.101985 0.000000 10 H 4.719044 2.105120 1.070000 2.420597 0.000000 11 H 4.531088 2.105120 1.070000 3.049887 1.853294 12 C 2.148263 2.948875 4.223981 2.748222 4.879547 13 C 3.003658 4.303765 5.572254 4.044700 6.214430 14 H 2.790944 2.613022 3.752464 2.288255 4.252241 15 H 3.959267 4.940947 6.141447 4.582191 6.677073 16 H 3.096367 4.912254 6.208937 4.734561 6.934510 11 12 13 14 15 11 H 0.000000 12 C 4.778626 0.000000 13 C 6.091957 1.355200 0.000000 14 H 4.421197 1.070000 2.105120 0.000000 15 H 6.715343 2.105120 1.070000 2.425200 0.000000 16 H 6.643801 2.105120 1.070000 3.052261 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.683286 0.854765 -0.285312 2 6 0 0.726502 0.847442 0.334400 3 1 0 -1.178818 1.769074 -0.033543 4 1 0 -0.605614 0.772449 -1.349309 5 1 0 1.288172 1.674346 -0.047251 6 1 0 0.648830 0.929759 1.398397 7 6 0 -1.491670 -0.335359 0.263979 8 6 0 -2.783340 -0.508212 -0.107877 9 1 0 -1.058324 -0.987022 0.993668 10 1 0 -3.354539 -1.315074 0.301519 11 1 0 -3.231981 0.162174 -0.810874 12 6 0 1.439698 -0.468479 -0.027959 13 6 0 2.788703 -0.495483 -0.154533 14 1 0 0.870120 -1.361468 -0.179792 15 1 0 3.284235 -1.409791 -0.406303 16 1 0 3.358281 0.397505 -0.002699 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9119009 1.6355333 1.4806820 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.0983134353 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.677919269 A.U. after 12 cycles Convg = 0.2956D-08 -V/T = 2.0023 ********************************************************************** 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 -- -11.17753 -11.17643 -11.16583 -11.16533 -11.16009 Alpha occ. eigenvalues -- -11.15929 -1.09595 -1.03870 -0.97274 -0.85507 Alpha occ. eigenvalues -- -0.77929 -0.74755 -0.64464 -0.62924 -0.61215 Alpha occ. eigenvalues -- -0.59472 -0.54781 -0.53494 -0.50473 -0.47088 Alpha occ. eigenvalues -- -0.46835 -0.35340 -0.35137 Alpha virt. eigenvalues -- 0.17297 0.17808 0.28997 0.29866 0.30493 Alpha virt. eigenvalues -- 0.31475 0.32379 0.35471 0.36854 0.37614 Alpha virt. eigenvalues -- 0.39236 0.40264 0.45644 0.48384 0.52211 Alpha virt. eigenvalues -- 0.54881 0.57410 0.85277 0.93028 0.93504 Alpha virt. eigenvalues -- 0.97812 0.99435 1.01476 1.02417 1.03866 Alpha virt. eigenvalues -- 1.05978 1.09828 1.10060 1.10920 1.14739 Alpha virt. eigenvalues -- 1.18344 1.19668 1.31347 1.32796 1.35752 Alpha virt. eigenvalues -- 1.36638 1.37415 1.40848 1.42855 1.44202 Alpha virt. eigenvalues -- 1.44617 1.52070 1.56130 1.64751 1.65817 Alpha virt. eigenvalues -- 1.74502 1.76595 2.01517 2.03907 2.23370 Alpha virt. eigenvalues -- 2.56990 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.451996 0.251271 0.390847 0.384658 -0.039398 -0.046867 2 C 0.251271 5.438399 -0.039697 -0.042263 0.395975 0.384218 3 H 0.390847 -0.039697 0.482229 -0.021859 -0.001525 -0.001450 4 H 0.384658 -0.042263 -0.021859 0.486479 -0.001325 0.003327 5 H -0.039398 0.395975 -0.001525 -0.001325 0.479781 -0.021578 6 H -0.046867 0.384218 -0.001450 0.003327 -0.021578 0.499789 7 C 0.265176 -0.084265 -0.044907 -0.046614 0.003814 -0.001464 8 C -0.085001 0.003118 -0.002278 -0.001428 -0.000056 0.000036 9 H -0.032542 -0.004154 0.001440 0.001617 0.000068 0.001254 10 H 0.002492 -0.000072 -0.000009 -0.000022 0.000000 -0.000001 11 H -0.001033 0.000010 0.000734 0.000763 0.000000 0.000003 12 C -0.089766 0.270995 0.003946 -0.000528 -0.045063 -0.048708 13 C 0.002700 -0.082994 -0.000050 0.000200 -0.000378 -0.001213 14 H -0.004045 -0.031048 0.000052 0.000489 0.001496 0.001113 15 H -0.000075 0.002616 0.000000 -0.000004 0.000067 -0.000062 16 H 0.000014 -0.001384 0.000000 0.000008 0.001540 0.000277 7 8 9 10 11 12 1 C 0.265176 -0.085001 -0.032542 0.002492 -0.001033 -0.089766 2 C -0.084265 0.003118 -0.004154 -0.000072 0.000010 0.270995 3 H -0.044907 -0.002278 0.001440 -0.000009 0.000734 0.003946 4 H -0.046614 -0.001428 0.001617 -0.000022 0.000763 -0.000528 5 H 0.003814 -0.000056 0.000068 0.000000 0.000000 -0.045063 6 H -0.001464 0.000036 0.001254 -0.000001 0.000003 -0.048708 7 C 5.309041 0.542186 0.400016 -0.050726 -0.054742 -0.005323 8 C 0.542186 5.212430 -0.039056 0.394648 0.400393 0.000016 9 H 0.400016 -0.039056 0.443909 -0.001341 0.001981 -0.000064 10 H -0.050726 0.394648 -0.001341 0.463338 -0.018896 0.000001 11 H -0.054742 0.400393 0.001981 -0.018896 0.462863 -0.000004 12 C -0.005323 0.000016 -0.000064 0.000001 -0.000004 5.308969 13 C 0.000097 0.000001 0.000019 0.000000 0.000000 0.541798 14 H 0.001908 0.000168 0.000357 0.000004 -0.000001 0.397128 15 H 0.000001 0.000000 0.000001 0.000000 0.000000 -0.051539 16 H -0.000003 0.000000 0.000000 0.000000 0.000000 -0.054539 13 14 15 16 1 C 0.002700 -0.004045 -0.000075 0.000014 2 C -0.082994 -0.031048 0.002616 -0.001384 3 H -0.000050 0.000052 0.000000 0.000000 4 H 0.000200 0.000489 -0.000004 0.000008 5 H -0.000378 0.001496 0.000067 0.001540 6 H -0.001213 0.001113 -0.000062 0.000277 7 C 0.000097 0.001908 0.000001 -0.000003 8 C 0.000001 0.000168 0.000000 0.000000 9 H 0.000019 0.000357 0.000001 0.000000 10 H 0.000000 0.000004 0.000000 0.000000 11 H 0.000000 -0.000001 0.000000 0.000000 12 C 0.541798 0.397128 -0.051539 -0.054539 13 C 5.207499 -0.037501 0.394465 0.400416 14 H -0.037501 0.434890 -0.001168 0.001911 15 H 0.394465 -0.001168 0.464645 -0.018942 16 H 0.400416 0.001911 -0.018942 0.463980 Mulliken atomic charges: 1 1 C -0.450425 2 C -0.460725 3 H 0.232526 4 H 0.236500 5 H 0.226581 6 H 0.231325 7 C -0.234195 8 C -0.425175 9 H 0.226494 10 H 0.210584 11 H 0.207929 12 C -0.227320 13 C -0.425059 14 H 0.234244 15 H 0.209994 16 H 0.206721 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.018602 2 C -0.002819 7 C -0.007701 8 C -0.006662 12 C 0.006925 13 C -0.008344 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 835.8813 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0536 Y= 0.3220 Z= 0.0559 Tot= 0.3312 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.7839 YY= -37.3298 ZZ= -40.8803 XY= 0.5780 XZ= 0.4369 YZ= -0.8194 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2141 YY= 1.6682 ZZ= -1.8823 XY= 0.5780 XZ= 0.4369 YZ= -0.8194 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.2717 YYY= 0.1110 ZZZ= 0.6283 XYY= 1.5341 XXY= -0.8130 XXZ= -4.2232 XZZ= -2.7092 YZZ= 1.3294 YYZ= 0.5455 XYZ= 4.4115 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -877.9886 YYYY= -164.5964 ZZZZ= -73.6082 XXXY= 10.2076 XXXZ= 6.1959 YYYX= -2.2388 YYYZ= -1.1572 ZZZX= 3.7737 ZZZY= -1.5969 XXYY= -168.2451 XXZZ= -179.2982 YYZZ= -41.7654 XXYZ= -3.3338 YYXZ= -6.1804 ZZXY= 1.0143 N-N= 2.150983134353D+02 E-N=-9.682754770131D+02 KE= 2.311350201685D+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 0.013148596 0.026416880 -0.002269077 2 6 -0.011488260 0.012307761 0.024718204 3 1 -0.005658306 -0.005199588 -0.006900040 4 1 -0.003280675 -0.005802355 0.007373796 5 1 0.006756596 -0.007259908 -0.001254780 6 1 0.002891167 0.004146348 -0.010047033 7 6 -0.061057350 -0.011706046 -0.008069997 8 6 0.054709345 -0.000342265 0.001637020 9 1 0.003640321 -0.000186235 0.000951604 10 1 -0.005731875 -0.000001157 0.000136703 11 1 -0.005300323 0.001074288 0.000462592 12 6 0.053562077 -0.029070754 0.005086413 13 6 -0.049269232 0.017783993 -0.014687467 14 1 -0.002702673 0.000706350 -0.001259064 15 1 0.005253861 -0.001714924 0.001418686 16 1 0.004526730 -0.001152388 0.002702442 ------------------------------------------------------------------- Cartesian Forces: Max 0.061057350 RMS 0.018243272 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.043036814 RMS 0.009273006 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 0.01220 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 0.15967 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22006 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-1.68876361D-02 EMin= 2.36824125D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.08721017 RMS(Int)= 0.00237480 Iteration 2 RMS(Cart)= 0.00368715 RMS(Int)= 0.00035512 Iteration 3 RMS(Cart)= 0.00000606 RMS(Int)= 0.00035509 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00035509 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 0.00918 0.00000 0.03038 0.03038 2.94056 R2 2.02201 0.01002 0.00000 0.02576 0.02576 2.04776 R3 2.02201 0.00983 0.00000 0.02527 0.02527 2.04728 R4 2.91018 -0.00548 0.00000 -0.01814 -0.01814 2.89204 R5 2.02201 0.00921 0.00000 0.02367 0.02367 2.04568 R6 2.02201 0.01116 0.00000 0.02866 0.02866 2.05067 R7 2.91018 -0.00802 0.00000 -0.02655 -0.02655 2.88363 R8 2.56096 -0.04304 0.00000 -0.07738 -0.07738 2.48358 R9 2.02201 0.00207 0.00000 0.00532 0.00532 2.02733 R10 2.02201 0.00205 0.00000 0.00528 0.00528 2.02729 R11 2.02201 0.00251 0.00000 0.00645 0.00645 2.02845 R12 2.56096 -0.04285 0.00000 -0.07704 -0.07704 2.48392 R13 2.02201 0.00146 0.00000 0.00376 0.00376 2.02576 R14 2.02201 0.00212 0.00000 0.00545 0.00545 2.02745 R15 2.02201 0.00218 0.00000 0.00559 0.00559 2.02760 A1 1.91063 -0.00210 0.00000 -0.00276 -0.00227 1.90837 A2 1.91063 -0.00521 0.00000 -0.01553 -0.01645 1.89418 A3 1.91063 0.01642 0.00000 0.07734 0.07697 1.98761 A4 1.91063 0.00111 0.00000 -0.02181 -0.02224 1.88839 A5 1.91063 -0.00744 0.00000 -0.04064 -0.04094 1.86969 A6 1.91063 -0.00277 0.00000 0.00340 0.00270 1.91333 A7 1.91063 -0.00123 0.00000 0.00100 0.00157 1.91220 A8 1.91063 -0.00477 0.00000 -0.01291 -0.01387 1.89676 A9 1.91063 0.01451 0.00000 0.06909 0.06870 1.97933 A10 1.91063 0.00068 0.00000 -0.02301 -0.02329 1.88734 A11 1.91063 -0.00732 0.00000 -0.04297 -0.04321 1.86743 A12 1.91063 -0.00187 0.00000 0.00879 0.00808 1.91871 A13 2.09557 0.01411 0.00000 0.06026 0.05987 2.15544 A14 2.09591 -0.01001 0.00000 -0.04565 -0.04605 2.04986 A15 2.08915 -0.00399 0.00000 -0.01116 -0.01155 2.07760 A16 2.09440 0.00399 0.00000 0.02253 0.02251 2.11691 A17 2.09440 0.00285 0.00000 0.01611 0.01609 2.11048 A18 2.09440 -0.00683 0.00000 -0.03864 -0.03866 2.05574 A19 2.09440 0.01423 0.00000 0.06007 0.06007 2.15446 A20 2.09440 -0.00984 0.00000 -0.04542 -0.04543 2.04896 A21 2.09440 -0.00439 0.00000 -0.01465 -0.01466 2.07974 A22 2.09440 0.00382 0.00000 0.02157 0.02157 2.11597 A23 2.09440 0.00307 0.00000 0.01733 0.01733 2.11172 A24 2.09440 -0.00688 0.00000 -0.03890 -0.03890 2.05549 D1 -1.04720 0.00280 0.00000 0.08285 0.08315 -0.96405 D2 1.04720 -0.00004 0.00000 0.04738 0.04751 1.09470 D3 3.14159 0.00364 0.00000 0.09255 0.09255 -3.04904 D4 1.04720 -0.00031 0.00000 0.04493 0.04510 1.09230 D5 3.14159 -0.00315 0.00000 0.00946 0.00946 -3.13213 D6 -1.04720 0.00052 0.00000 0.05464 0.05451 -0.99269 D7 3.14159 0.00316 0.00000 0.08695 0.08695 -3.05464 D8 -1.04720 0.00031 0.00000 0.05148 0.05131 -0.99589 D9 1.04720 0.00399 0.00000 0.09665 0.09636 1.14356 D10 3.10311 0.00170 0.00000 0.05174 0.05085 -3.12922 D11 0.03848 0.00008 0.00000 0.00044 -0.00004 0.03845 D12 1.00871 -0.00122 0.00000 0.03265 0.03294 1.04165 D13 -2.05591 -0.00284 0.00000 -0.01866 -0.01795 -2.07386 D14 -1.08568 0.00367 0.00000 0.08217 0.08214 -1.00354 D15 2.13288 0.00205 0.00000 0.03086 0.03126 2.16413 D16 2.61799 -0.00017 0.00000 -0.02911 -0.02981 2.58819 D17 -0.52360 0.00003 0.00000 -0.02241 -0.02315 -0.54675 D18 0.52360 -0.00306 0.00000 -0.04633 -0.04583 0.47777 D19 -2.61799 -0.00287 0.00000 -0.03963 -0.03917 -2.65717 D20 -1.57080 0.00173 0.00000 0.00278 0.00304 -1.56775 D21 1.57080 0.00193 0.00000 0.00948 0.00969 1.58049 D22 -3.10326 -0.00078 0.00000 -0.02717 -0.02749 -3.13075 D23 0.03833 -0.00025 0.00000 -0.01515 -0.01546 0.02287 D24 -0.03833 0.00057 0.00000 0.02239 0.02271 -0.01562 D25 3.10326 0.00109 0.00000 0.03442 0.03473 3.13799 D26 -3.14159 -0.00014 0.00000 -0.00200 -0.00197 3.13962 D27 0.00000 -0.00028 0.00000 -0.00536 -0.00533 -0.00532 D28 0.00000 -0.00033 0.00000 -0.00870 -0.00873 -0.00873 D29 -3.14159 -0.00048 0.00000 -0.01205 -0.01209 3.12951 Item Value Threshold Converged? Maximum Force 0.043037 0.000450 NO RMS Force 0.009273 0.000300 NO Maximum Displacement 0.232956 0.001800 NO RMS Displacement 0.085115 0.001200 NO Predicted change in Energy=-9.384707D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.245291 0.769966 0.022886 2 6 0 -1.689923 0.806251 -0.006899 3 1 0 -3.607337 0.201560 -0.825697 4 1 0 -3.560605 0.264721 0.927871 5 1 0 -1.304398 -0.204699 -0.041747 6 1 0 -1.371520 1.320447 -0.907904 7 6 0 -3.898756 2.151993 -0.048569 8 6 0 -5.198999 2.341709 -0.023312 9 1 0 -3.250463 3.000997 -0.147761 10 1 0 -5.619681 3.326617 -0.085506 11 1 0 -5.875498 1.513721 0.071546 12 6 0 -1.075588 1.475884 1.218951 13 6 0 0.086789 1.130965 1.726543 14 1 0 -1.635447 2.263255 1.683453 15 1 0 0.486445 1.627581 2.589518 16 1 0 0.666550 0.339636 1.291897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.556077 0.000000 3 H 1.083630 2.170843 0.000000 4 H 1.083371 2.160208 1.755327 0.000000 5 H 2.172836 1.082526 2.466405 2.500197 0.000000 6 H 2.163428 1.085168 2.501509 3.045771 1.755222 7 C 1.530399 2.586833 2.119679 2.151646 3.504959 8 C 2.507884 3.830341 2.785219 2.811221 4.653219 9 H 2.237554 2.696672 2.902379 2.956414 3.751652 10 H 3.490836 4.669199 3.789906 3.826478 5.576179 11 H 2.733776 4.245669 2.769723 2.766230 4.884748 12 C 2.576141 1.525951 3.494888 2.779740 2.113308 13 C 3.759724 2.503391 4.585225 3.832980 2.616533 14 H 2.752997 2.232290 3.799312 2.875983 3.029308 15 H 4.609659 3.486050 5.518721 4.582256 3.672590 16 H 4.134981 2.730854 4.771727 4.243461 2.441217 6 7 8 9 10 6 H 0.000000 7 C 2.795863 0.000000 8 C 4.058950 1.314253 0.000000 9 H 2.632963 1.072815 2.060811 0.000000 10 H 4.769478 2.083911 1.072793 2.392299 0.000000 11 H 4.613296 2.080703 1.073411 3.025045 1.837579 12 C 2.152963 3.167651 4.392652 2.987299 5.076968 13 C 3.017098 4.480858 5.698021 4.259963 6.377163 14 H 2.770140 2.852165 3.951975 2.550664 4.487101 15 H 3.972194 5.144366 6.297708 4.831506 6.879480 16 H 3.155130 5.091513 6.335829 4.949591 7.094786 11 12 13 14 15 11 H 0.000000 12 C 4.935292 0.000000 13 C 6.199547 1.314435 0.000000 14 H 4.597617 1.071988 2.061561 0.000000 15 H 6.843060 2.083605 1.072883 2.393211 0.000000 16 H 6.757671 2.081207 1.072959 3.025362 1.837134 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.691066 0.795261 -0.279152 2 6 0 0.738840 0.791164 0.334627 3 1 0 -1.168794 1.745091 -0.069740 4 1 0 -0.604691 0.689681 -1.353901 5 1 0 1.295244 1.642122 -0.037054 6 1 0 0.654703 0.887143 1.412262 7 6 0 -1.605524 -0.300570 0.273156 8 6 0 -2.846154 -0.477767 -0.122695 9 1 0 -1.207899 -0.936297 1.040409 10 1 0 -3.459416 -1.252014 0.296038 11 1 0 -3.275664 0.143054 -0.885790 12 6 0 1.545129 -0.456247 -0.015216 13 6 0 2.851718 -0.457606 -0.158615 14 1 0 1.003464 -1.370826 -0.154139 15 1 0 3.383606 -1.356608 -0.403500 16 1 0 3.421794 0.443237 -0.037220 --------------------------------------------------------------------- Rotational constants (GHZ): 10.7303686 1.5365880 1.4169816 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.9840685845 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.685966388 A.U. after 12 cycles Convg = 0.2725D-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 0.004247923 0.005838076 0.000787847 2 6 -0.004057646 0.003910901 0.005679621 3 1 0.002146307 -0.003567621 0.000282580 4 1 -0.001375746 -0.000817935 0.000152981 5 1 -0.001427155 -0.001550951 -0.004315958 6 1 0.000592436 0.000719498 -0.000405857 7 6 0.003975039 -0.004619504 0.000455094 8 6 0.001243015 0.000399578 0.001650299 9 1 0.003254056 0.000742279 -0.000130910 10 1 -0.002108312 -0.000856768 -0.000388554 11 1 -0.003232973 0.000953446 -0.000079168 12 6 -0.004068029 -0.002484275 -0.004918639 13 6 -0.001445159 0.000402201 0.000656496 14 1 -0.002598193 0.002743264 -0.000855114 15 1 0.002030913 -0.001124524 -0.000207189 16 1 0.002823526 -0.000687664 0.001636471 ------------------------------------------------------------------- Cartesian Forces: Max 0.005838076 RMS 0.002548108 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.008048373 RMS 0.002397304 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= -8.05D-03 DEPred=-9.38D-03 R= 8.57D-01 SS= 1.41D+00 RLast= 3.33D-01 DXNew= 5.0454D-01 9.9918D-01 Trust test= 8.57D-01 RLast= 3.33D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00237 0.00251 0.01233 0.01244 Eigenvalues --- 0.02679 0.02681 0.02681 0.02685 0.03863 Eigenvalues --- 0.03956 0.05281 0.05290 0.09352 0.09471 Eigenvalues --- 0.12858 0.13122 0.14686 0.15997 0.16000 Eigenvalues --- 0.16000 0.16000 0.16022 0.20825 0.22000 Eigenvalues --- 0.22021 0.24297 0.27999 0.28519 0.29895 Eigenvalues --- 0.36501 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37544 Eigenvalues --- 0.53930 0.57855 RFO step: Lambda=-2.37611603D-03 EMin= 2.35766425D-03 Quartic linear search produced a step of -0.03850. Iteration 1 RMS(Cart)= 0.08230203 RMS(Int)= 0.00245657 Iteration 2 RMS(Cart)= 0.00341255 RMS(Int)= 0.00005359 Iteration 3 RMS(Cart)= 0.00000492 RMS(Int)= 0.00005340 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005340 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94056 -0.00805 -0.00117 -0.02290 -0.02407 2.91649 R2 2.04776 0.00093 -0.00099 0.00556 0.00457 2.05233 R3 2.04728 0.00091 -0.00097 0.00544 0.00447 2.05174 R4 2.89204 -0.00446 0.00070 -0.01703 -0.01633 2.87571 R5 2.04568 0.00108 -0.00091 0.00567 0.00476 2.05044 R6 2.05067 0.00085 -0.00110 0.00571 0.00461 2.05528 R7 2.88363 -0.00478 0.00102 -0.01913 -0.01810 2.86552 R8 2.48358 0.00415 0.00298 -0.00225 0.00073 2.48431 R9 2.02733 0.00257 -0.00020 0.00718 0.00698 2.03430 R10 2.02729 0.00006 -0.00020 0.00081 0.00061 2.02789 R11 2.02845 0.00130 -0.00025 0.00409 0.00384 2.03230 R12 2.48392 0.00419 0.00297 -0.00213 0.00083 2.48475 R13 2.02576 0.00300 -0.00014 0.00810 0.00795 2.03372 R14 2.02745 0.00007 -0.00021 0.00085 0.00064 2.02810 R15 2.02760 0.00137 -0.00022 0.00418 0.00396 2.03156 A1 1.90837 -0.00093 0.00009 -0.01198 -0.01179 1.89658 A2 1.89418 0.00257 0.00063 0.00610 0.00677 1.90096 A3 1.98761 -0.00577 -0.00296 -0.01419 -0.01709 1.97051 A4 1.88839 -0.00141 0.00086 -0.01161 -0.01084 1.87756 A5 1.86969 0.00465 0.00158 0.02918 0.03072 1.90041 A6 1.91333 0.00101 -0.00010 0.00228 0.00217 1.91551 A7 1.91220 -0.00116 -0.00006 -0.00957 -0.00956 1.90264 A8 1.89676 0.00239 0.00053 0.00219 0.00267 1.89943 A9 1.97933 -0.00523 -0.00265 -0.01271 -0.01534 1.96399 A10 1.88734 -0.00134 0.00090 -0.01194 -0.01110 1.87624 A11 1.86743 0.00498 0.00166 0.03608 0.03778 1.90520 A12 1.91871 0.00045 -0.00031 -0.00409 -0.00445 1.91427 A13 2.15544 0.00231 -0.00231 0.01743 0.01506 2.17049 A14 2.04986 -0.00333 0.00177 -0.02336 -0.02166 2.02820 A15 2.07760 0.00102 0.00044 0.00651 0.00689 2.08449 A16 2.11691 0.00094 -0.00087 0.00837 0.00746 2.12437 A17 2.11048 0.00269 -0.00062 0.01784 0.01718 2.12766 A18 2.05574 -0.00362 0.00149 -0.02604 -0.02459 2.03115 A19 2.15446 0.00268 -0.00231 0.01896 0.01661 2.17107 A20 2.04896 -0.00352 0.00175 -0.02415 -0.02243 2.02653 A21 2.07974 0.00084 0.00056 0.00528 0.00581 2.08555 A22 2.11597 0.00107 -0.00083 0.00898 0.00814 2.12411 A23 2.11172 0.00255 -0.00067 0.01710 0.01643 2.12815 A24 2.05549 -0.00361 0.00150 -0.02607 -0.02457 2.03092 D1 -0.96405 0.00193 -0.00320 0.08117 0.07798 -0.88607 D2 1.09470 0.00105 -0.00183 0.06258 0.06077 1.15548 D3 -3.04904 -0.00017 -0.00356 0.05031 0.04677 -3.00227 D4 1.09230 0.00118 -0.00174 0.06396 0.06222 1.15452 D5 -3.13213 0.00030 -0.00036 0.04538 0.04502 -3.08711 D6 -0.99269 -0.00092 -0.00210 0.03311 0.03102 -0.96168 D7 -3.05464 0.00046 -0.00335 0.06178 0.05840 -2.99624 D8 -0.99589 -0.00042 -0.00198 0.04319 0.04120 -0.95469 D9 1.14356 -0.00164 -0.00371 0.03092 0.02719 1.17075 D10 -3.12922 -0.00006 -0.00196 0.08059 0.07852 -3.05070 D11 0.03845 -0.00037 0.00000 0.05452 0.05454 0.09299 D12 1.04165 0.00146 -0.00127 0.08408 0.08284 1.12449 D13 -2.07386 0.00115 0.00069 0.05801 0.05886 -2.01500 D14 -1.00354 0.00000 -0.00316 0.08034 0.07707 -0.92647 D15 2.16413 -0.00031 -0.00120 0.05427 0.05309 2.21723 D16 2.58819 -0.00082 0.00115 -0.11360 -0.11254 2.47564 D17 -0.54675 -0.00109 0.00089 -0.12969 -0.12879 -0.67555 D18 0.47777 0.00043 0.00176 -0.11861 -0.11686 0.36091 D19 -2.65717 0.00016 0.00151 -0.13471 -0.13311 -2.79028 D20 -1.56775 -0.00103 -0.00012 -0.12263 -0.12279 -1.69055 D21 1.58049 -0.00130 -0.00037 -0.13872 -0.13904 1.44145 D22 -3.13075 0.00034 0.00106 0.00184 0.00281 -3.12794 D23 0.02287 -0.00023 0.00060 -0.01512 -0.01462 0.00825 D24 -0.01562 0.00059 -0.00087 0.02789 0.02711 0.01149 D25 3.13799 0.00002 -0.00134 0.01093 0.00969 -3.13551 D26 3.13962 -0.00040 0.00008 -0.01758 -0.01757 3.12205 D27 -0.00532 -0.00025 0.00021 -0.01314 -0.01301 -0.01833 D28 -0.00873 -0.00014 0.00034 -0.00132 -0.00091 -0.00964 D29 3.12951 0.00001 0.00047 0.00311 0.00365 3.13316 Item Value Threshold Converged? Maximum Force 0.008048 0.000450 NO RMS Force 0.002397 0.000300 NO Maximum Displacement 0.278115 0.001800 NO RMS Displacement 0.082375 0.001200 NO Predicted change in Energy=-1.402383D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.220668 0.759359 0.000908 2 6 0 -1.679875 0.832811 -0.048661 3 1 0 -3.566779 0.154262 -0.831896 4 1 0 -3.519910 0.258645 0.916637 5 1 0 -1.280775 -0.172173 -0.138382 6 1 0 -1.383135 1.383216 -0.938541 7 6 0 -3.881580 2.127920 -0.076450 8 6 0 -5.174013 2.335663 0.044939 9 1 0 -3.224831 2.964222 -0.244225 10 1 0 -5.596733 3.319229 -0.029108 11 1 0 -5.865300 1.530365 0.218718 12 6 0 -1.089902 1.494608 1.181516 13 6 0 0.021713 1.111435 1.770061 14 1 0 -1.633412 2.337027 1.572829 15 1 0 0.409966 1.623091 2.629871 16 1 0 0.591512 0.270925 1.417054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543340 0.000000 3 H 1.086047 2.152741 0.000000 4 H 1.085735 2.155736 1.752273 0.000000 5 H 2.156465 1.085045 2.411086 2.512448 0.000000 6 H 2.155990 1.087606 2.507988 3.045021 1.752132 7 C 1.521758 2.554523 2.136615 2.147375 3.472528 8 C 2.510424 3.804777 2.847903 2.794623 4.634668 9 H 2.218451 2.639706 2.891048 2.958854 3.691548 10 H 3.492781 4.639444 3.844762 3.817696 5.552416 11 H 2.763325 4.251571 2.877611 2.757756 4.903470 12 C 2.544522 1.516370 3.461976 2.739106 2.134649 13 C 3.710377 2.506149 4.534715 3.741481 2.643158 14 H 2.734841 2.212251 3.779560 2.882557 3.057561 15 H 4.564974 3.488053 5.473189 4.498979 3.707399 16 H 4.095944 2.761021 4.728929 4.141782 2.474102 6 7 8 9 10 6 H 0.000000 7 C 2.745909 0.000000 8 C 4.030527 1.314639 0.000000 9 H 2.524579 1.076507 2.068336 0.000000 10 H 4.725424 2.088829 1.073116 2.407951 0.000000 11 H 4.631491 2.092687 1.075445 3.040121 1.825810 12 C 2.143137 3.126824 4.321937 2.958111 5.010626 13 C 3.063330 4.436050 5.609844 4.246200 6.299071 14 H 2.698032 2.796089 3.856204 2.495531 4.386211 15 H 4.000790 5.098667 6.194389 4.823983 6.784357 16 H 3.268830 5.068288 6.275916 4.957638 7.048257 11 12 13 14 15 11 H 0.000000 12 C 4.871620 0.000000 13 C 6.102384 1.314874 0.000000 14 H 4.515883 1.076196 2.068916 0.000000 15 H 6.723186 2.088982 1.073222 2.408825 0.000000 16 H 6.686750 2.092853 1.075055 3.040284 1.825441 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.669494 0.803541 -0.297130 2 6 0 0.732067 0.805482 0.349028 3 1 0 -1.117631 1.783021 -0.158246 4 1 0 -0.564429 0.639532 -1.365251 5 1 0 1.286115 1.666136 -0.011012 6 1 0 0.622132 0.914275 1.425580 7 6 0 -1.593772 -0.249642 0.296386 8 6 0 -2.801546 -0.513699 -0.150639 9 1 0 -1.209475 -0.799281 1.138456 10 1 0 -3.422844 -1.258381 0.308725 11 1 0 -3.222608 0.006989 -0.992169 12 6 0 1.515765 -0.455496 0.040596 13 6 0 2.808012 -0.486604 -0.200290 14 1 0 0.953211 -1.372926 0.033289 15 1 0 3.323088 -1.407422 -0.396747 16 1 0 3.406244 0.406571 -0.210331 --------------------------------------------------------------------- Rotational constants (GHZ): 10.2660059 1.5760045 1.4516390 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.8795408705 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.687552911 A.U. after 12 cycles Convg = 0.8369D-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 -0.000711288 0.000261272 0.000217651 2 6 0.000696699 -0.000352498 0.001975302 3 1 0.000039884 -0.000067364 0.000389276 4 1 -0.000340735 -0.000100707 -0.000883130 5 1 0.000824621 0.000930350 -0.000821751 6 1 -0.000285257 0.000239884 0.000361005 7 6 0.002249355 -0.001083837 0.001257464 8 6 -0.001597385 0.000507078 0.000020576 9 1 -0.000312747 -0.000101982 -0.001310258 10 1 -0.000277723 0.000047423 0.000142816 11 1 -0.000024229 0.000327313 0.000120534 12 6 -0.001544989 -0.000102485 -0.002602455 13 6 0.000962958 -0.000820200 0.001284609 14 1 0.000219115 0.000399269 -0.000612084 15 1 0.000074965 -0.000285227 0.000299651 16 1 0.000026756 0.000201713 0.000160793 ------------------------------------------------------------------- Cartesian Forces: Max 0.002602455 RMS 0.000849083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002032818 RMS 0.000564938 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -1.59D-03 DEPred=-1.40D-03 R= 1.13D+00 SS= 1.41D+00 RLast= 3.97D-01 DXNew= 8.4853D-01 1.1916D+00 Trust test= 1.13D+00 RLast= 3.97D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00163 0.00242 0.00254 0.01257 0.01312 Eigenvalues --- 0.02678 0.02681 0.02683 0.02718 0.03937 Eigenvalues --- 0.03974 0.05295 0.05326 0.09198 0.09542 Eigenvalues --- 0.12772 0.13608 0.14874 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16124 0.20400 0.21983 Eigenvalues --- 0.22000 0.24010 0.27690 0.28522 0.32413 Eigenvalues --- 0.36881 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37241 0.37847 Eigenvalues --- 0.53930 0.56044 RFO step: Lambda=-1.22825191D-03 EMin= 1.62866906D-03 Quartic linear search produced a step of 0.40678. Iteration 1 RMS(Cart)= 0.15142479 RMS(Int)= 0.01044881 Iteration 2 RMS(Cart)= 0.01526195 RMS(Int)= 0.00008565 Iteration 3 RMS(Cart)= 0.00010300 RMS(Int)= 0.00004028 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91649 0.00098 -0.00979 0.00528 -0.00451 2.91198 R2 2.05233 -0.00027 0.00186 -0.00119 0.00066 2.05299 R3 2.05174 -0.00060 0.00182 -0.00231 -0.00049 2.05125 R4 2.87571 -0.00030 -0.00664 -0.00058 -0.00722 2.86848 R5 2.05044 -0.00049 0.00194 -0.00193 0.00001 2.05044 R6 2.05528 -0.00025 0.00187 -0.00113 0.00074 2.05602 R7 2.86552 -0.00156 -0.00736 -0.00603 -0.01340 2.85213 R8 2.48431 0.00203 0.00030 0.00496 0.00526 2.48956 R9 2.03430 -0.00007 0.00284 -0.00053 0.00231 2.03661 R10 2.02789 0.00014 0.00025 0.00044 0.00069 2.02859 R11 2.03230 -0.00021 0.00156 -0.00089 0.00067 2.03297 R12 2.48475 0.00194 0.00034 0.00475 0.00509 2.48984 R13 2.03372 -0.00002 0.00323 -0.00042 0.00282 2.03653 R14 2.02810 0.00013 0.00026 0.00040 0.00066 2.02876 R15 2.03156 -0.00020 0.00161 -0.00085 0.00076 2.03232 A1 1.89658 0.00054 -0.00479 0.00651 0.00178 1.89836 A2 1.90096 0.00009 0.00276 -0.00050 0.00226 1.90322 A3 1.97051 -0.00059 -0.00695 -0.00182 -0.00874 1.96177 A4 1.87756 -0.00038 -0.00441 -0.00515 -0.00960 1.86796 A5 1.90041 0.00005 0.01250 -0.00041 0.01208 1.91249 A6 1.91551 0.00029 0.00088 0.00121 0.00207 1.91758 A7 1.90264 0.00075 -0.00389 0.00945 0.00561 1.90825 A8 1.89943 0.00031 0.00109 0.00071 0.00171 1.90115 A9 1.96399 -0.00091 -0.00624 -0.00410 -0.01035 1.95364 A10 1.87624 -0.00040 -0.00452 -0.00384 -0.00837 1.86788 A11 1.90520 0.00013 0.01537 0.00014 0.01554 1.92074 A12 1.91427 0.00014 -0.00181 -0.00231 -0.00417 1.91010 A13 2.17049 0.00078 0.00613 0.00362 0.00961 2.18011 A14 2.02820 -0.00023 -0.00881 0.00009 -0.00885 2.01935 A15 2.08449 -0.00055 0.00280 -0.00378 -0.00111 2.08338 A16 2.12437 0.00019 0.00303 0.00111 0.00412 2.12849 A17 2.12766 0.00014 0.00699 0.00031 0.00728 2.13494 A18 2.03115 -0.00033 -0.01000 -0.00137 -0.01139 2.01975 A19 2.17107 0.00074 0.00675 0.00338 0.01007 2.18114 A20 2.02653 -0.00063 -0.00913 -0.00295 -0.01214 2.01439 A21 2.08555 -0.00011 0.00236 -0.00023 0.00207 2.08762 A22 2.12411 0.00023 0.00331 0.00134 0.00464 2.12875 A23 2.12815 0.00005 0.00668 -0.00036 0.00632 2.13447 A24 2.03092 -0.00028 -0.00999 -0.00098 -0.01098 2.01994 D1 -0.88607 0.00017 0.03172 0.03229 0.06401 -0.82206 D2 1.15548 0.00028 0.02472 0.03337 0.05810 1.21358 D3 -3.00227 0.00008 0.01902 0.02824 0.04728 -2.95499 D4 1.15452 0.00007 0.02531 0.02949 0.05480 1.20932 D5 -3.08711 0.00018 0.01831 0.03057 0.04889 -3.03823 D6 -0.96168 -0.00002 0.01262 0.02544 0.03806 -0.92361 D7 -2.99624 0.00011 0.02375 0.02945 0.05319 -2.94305 D8 -0.95469 0.00022 0.01676 0.03054 0.04728 -0.90741 D9 1.17075 0.00001 0.01106 0.02541 0.03646 1.20721 D10 -3.05070 0.00047 0.03194 0.14550 0.17739 -2.87331 D11 0.09299 0.00084 0.02219 0.18185 0.20400 0.29699 D12 1.12449 0.00013 0.03370 0.13873 0.17247 1.29696 D13 -2.01500 0.00050 0.02394 0.17508 0.19909 -1.81591 D14 -0.92647 0.00039 0.03135 0.14448 0.17581 -0.75066 D15 2.21723 0.00076 0.02160 0.18084 0.20242 2.41965 D16 2.47564 -0.00049 -0.04578 -0.16672 -0.21255 2.26310 D17 -0.67555 -0.00024 -0.05239 -0.14148 -0.19393 -0.86948 D18 0.36091 -0.00093 -0.04754 -0.17609 -0.22359 0.13732 D19 -2.79028 -0.00068 -0.05415 -0.15085 -0.20498 -2.99526 D20 -1.69055 -0.00061 -0.04995 -0.17019 -0.22010 -1.91065 D21 1.44145 -0.00036 -0.05656 -0.14495 -0.20149 1.23996 D22 -3.12794 0.00009 0.00114 0.01313 0.01426 -3.11368 D23 0.00825 0.00032 -0.00595 0.02494 0.01898 0.02723 D24 0.01149 -0.00029 0.01103 -0.02431 -0.01327 -0.00178 D25 -3.13551 -0.00006 0.00394 -0.01250 -0.00854 3.13914 D26 3.12205 0.00040 -0.00715 0.02584 0.01870 3.14075 D27 -0.01833 0.00017 -0.00529 0.01491 0.00963 -0.00870 D28 -0.00964 0.00014 -0.00037 -0.00018 -0.00056 -0.01020 D29 3.13316 -0.00010 0.00149 -0.01111 -0.00963 3.12353 Item Value Threshold Converged? Maximum Force 0.002033 0.000450 NO RMS Force 0.000565 0.000300 NO Maximum Displacement 0.612111 0.001800 NO RMS Displacement 0.156494 0.001200 NO Predicted change in Energy=-1.024754D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.179217 0.756103 -0.050259 2 6 0 -1.644924 0.885273 -0.111832 3 1 0 -3.509165 0.117199 -0.864628 4 1 0 -3.456119 0.260370 0.874852 5 1 0 -1.206590 -0.098491 -0.243750 6 1 0 -1.375124 1.474003 -0.986102 7 6 0 -3.877163 2.100806 -0.143922 8 6 0 -5.138895 2.318617 0.166217 9 1 0 -3.277291 2.913578 -0.519493 10 1 0 -5.591733 3.285868 0.057928 11 1 0 -5.781064 1.541909 0.542633 12 6 0 -1.084053 1.539763 1.127117 13 6 0 -0.089635 1.063539 1.848450 14 1 0 -1.561375 2.460423 1.420306 15 1 0 0.272107 1.570682 2.722810 16 1 0 0.406521 0.140963 1.604945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540952 0.000000 3 H 1.086398 2.152216 0.000000 4 H 1.085474 2.155105 1.746168 0.000000 5 H 2.158478 1.085049 2.394549 2.537801 0.000000 6 H 2.155443 1.088000 2.531759 3.044108 1.747063 7 C 1.517935 2.541937 2.142320 2.145316 3.461045 8 C 2.515682 3.786770 2.926586 2.751414 4.633952 9 H 2.210090 2.635305 2.827122 3.002613 3.665569 10 H 3.497378 4.622659 3.902392 3.792341 5.547466 11 H 2.781837 4.238768 3.028483 2.675459 4.922918 12 C 2.527855 1.509281 3.445563 2.706877 2.139665 13 C 3.639386 2.508667 4.466491 3.595301 2.641061 14 H 2.772125 2.198983 3.808609 2.954286 3.072946 15 H 4.501676 3.489984 5.411131 4.362515 3.711221 16 H 3.996950 2.776643 4.629466 3.932847 2.465185 6 7 8 9 10 6 H 0.000000 7 C 2.713365 0.000000 8 C 4.025815 1.317420 0.000000 9 H 2.430708 1.077728 2.071170 0.000000 10 H 4.706659 2.094007 1.073481 2.414260 0.000000 11 H 4.664113 2.099657 1.075800 3.046057 1.819939 12 C 2.134184 3.119579 4.239303 3.067407 4.950881 13 C 3.139371 4.403503 5.468104 4.380748 6.198209 14 H 2.607396 2.817624 3.793613 2.629170 4.333730 15 H 4.059402 5.071058 6.031129 4.991405 6.665439 16 H 3.415374 5.024885 6.128928 5.076525 6.947139 11 12 13 14 15 11 H 0.000000 12 C 4.733238 0.000000 13 C 5.858870 1.317565 0.000000 14 H 4.406784 1.077688 2.073792 0.000000 15 H 6.433885 2.094364 1.073572 2.418638 0.000000 16 H 6.432524 2.099231 1.075459 3.047393 1.819832 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.640182 0.803367 -0.349899 2 6 0 0.735853 0.843048 0.342550 3 1 0 -1.056503 1.806798 -0.357938 4 1 0 -0.507214 0.506128 -1.385381 5 1 0 1.314985 1.669445 -0.056202 6 1 0 0.591692 1.037706 1.403243 7 6 0 -1.607056 -0.142956 0.338399 8 6 0 -2.729549 -0.588399 -0.188085 9 1 0 -1.341365 -0.434638 1.341309 10 1 0 -3.391895 -1.237957 0.352039 11 1 0 -3.042011 -0.325803 -1.183453 12 6 0 1.492571 -0.451057 0.167629 13 6 0 2.738030 -0.546863 -0.251455 14 1 0 0.940180 -1.345541 0.404641 15 1 0 3.230668 -1.494794 -0.357722 16 1 0 3.323469 0.315821 -0.515364 --------------------------------------------------------------------- Rotational constants (GHZ): 9.3784351 1.6251181 1.4976471 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.4055646048 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.688851900 A.U. after 13 cycles Convg = 0.3396D-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 -0.002281591 -0.001212953 0.001710892 2 6 0.003156547 -0.001475636 -0.000560412 3 1 -0.000163850 0.001510133 -0.001089692 4 1 -0.000175875 0.000030462 -0.000667631 5 1 0.000785604 0.000721420 0.001038943 6 1 -0.000736694 0.000070308 0.000022987 7 6 -0.002444102 0.000387454 -0.000931444 8 6 0.000711774 0.000012796 0.001030485 9 1 -0.001009986 -0.000379773 -0.000551985 10 1 0.000760889 0.000287222 -0.000329174 11 1 0.001224252 -0.000270307 0.000008329 12 6 0.001315617 0.000021966 0.001743830 13 6 -0.001065146 -0.000500073 0.000112550 14 1 0.001174387 -0.000331250 -0.000349244 15 1 -0.000659578 0.000573058 -0.000114933 16 1 -0.000592249 0.000555174 -0.001073502 ------------------------------------------------------------------- Cartesian Forces: Max 0.003156547 RMS 0.001036181 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003300516 RMS 0.000840270 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 3 4 DE= -1.30D-03 DEPred=-1.02D-03 R= 1.27D+00 SS= 1.41D+00 RLast= 7.10D-01 DXNew= 1.4270D+00 2.1307D+00 Trust test= 1.27D+00 RLast= 7.10D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00026 0.00246 0.00437 0.01265 0.01519 Eigenvalues --- 0.02673 0.02683 0.02695 0.02780 0.03966 Eigenvalues --- 0.04051 0.05324 0.05583 0.09158 0.09444 Eigenvalues --- 0.12730 0.13503 0.15920 0.15997 0.16000 Eigenvalues --- 0.16000 0.16103 0.16500 0.20888 0.22000 Eigenvalues --- 0.22179 0.24157 0.27723 0.28641 0.32979 Eigenvalues --- 0.36786 0.37214 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37260 0.38017 Eigenvalues --- 0.53929 0.68287 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-2.72478006D-04. DidBck=F Rises=F RFO-DIIS coefs: 3.19639 -2.19639 Iteration 1 RMS(Cart)= 0.24147133 RMS(Int)= 0.76089437 Iteration 2 RMS(Cart)= 0.15929261 RMS(Int)= 0.67707654 Iteration 3 RMS(Cart)= 0.15845611 RMS(Int)= 0.59411980 Iteration 4 RMS(Cart)= 0.15896300 RMS(Int)= 0.51169875 Iteration 5 RMS(Cart)= 0.15809929 RMS(Int)= 0.42992440 Iteration 6 RMS(Cart)= 0.15587845 RMS(Int)= 0.34923675 Iteration 7 RMS(Cart)= 0.15253657 RMS(Int)= 0.27059517 Iteration 8 RMS(Cart)= 0.14826766 RMS(Int)= 0.19644774 Iteration 9 RMS(Cart)= 0.12185611 RMS(Int)= 0.13285031 Iteration 10 RMS(Cart)= 0.10570052 RMS(Int)= 0.07349082 Iteration 11 RMS(Cart)= 0.10612879 RMS(Int)= 0.01541878 Iteration 12 RMS(Cart)= 0.02667359 RMS(Int)= 0.00105883 Iteration 13 RMS(Cart)= 0.00062011 RMS(Int)= 0.00096693 Iteration 14 RMS(Cart)= 0.00000029 RMS(Int)= 0.00096693 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.91198 0.00330 -0.00991 -0.01606 -0.02597 2.88600 R2 2.05299 -0.00002 0.00146 0.00849 0.00995 2.06294 R3 2.05125 -0.00054 -0.00108 -0.00115 -0.00223 2.04901 R4 2.86848 0.00043 -0.01587 -0.04873 -0.06459 2.80389 R5 2.05044 -0.00046 0.00001 0.00211 0.00212 2.05256 R6 2.05602 -0.00016 0.00163 0.00762 0.00925 2.06527 R7 2.85213 0.00046 -0.02943 -0.07751 -0.10694 2.74519 R8 2.48956 -0.00241 0.01154 0.01091 0.02245 2.51201 R9 2.03661 -0.00066 0.00507 0.01386 0.01893 2.05554 R10 2.02859 -0.00003 0.00152 0.00350 0.00502 2.03360 R11 2.03297 -0.00053 0.00147 0.00347 0.00495 2.03791 R12 2.48984 -0.00256 0.01117 0.00938 0.02054 2.51038 R13 2.03653 -0.00090 0.00619 0.01537 0.02157 2.05810 R14 2.02876 -0.00005 0.00145 0.00327 0.00473 2.03348 R15 2.03232 -0.00051 0.00168 0.00428 0.00595 2.03828 A1 1.89836 0.00043 0.00392 0.00770 0.01270 1.91106 A2 1.90322 -0.00078 0.00497 0.00984 0.01471 1.91793 A3 1.96177 0.00147 -0.01920 -0.04477 -0.06346 1.89831 A4 1.86796 0.00052 -0.02108 -0.03829 -0.05978 1.80817 A5 1.91249 -0.00145 0.02653 0.05649 0.08330 1.99579 A6 1.91758 -0.00022 0.00455 0.00896 0.01312 1.93069 A7 1.90825 0.00084 0.01233 0.03264 0.04651 1.95477 A8 1.90115 -0.00050 0.00376 0.00218 0.00241 1.90356 A9 1.95364 0.00004 -0.02274 -0.07070 -0.09439 1.85924 A10 1.86788 0.00022 -0.01837 -0.03628 -0.05377 1.81411 A11 1.92074 -0.00096 0.03412 0.09038 0.12597 2.04671 A12 1.91010 0.00036 -0.00916 -0.01758 -0.02912 1.88097 A13 2.18011 -0.00039 0.02111 0.05562 0.07571 2.25582 A14 2.01935 0.00069 -0.01944 -0.05440 -0.07479 1.94455 A15 2.08338 -0.00030 -0.00243 -0.00172 -0.00527 2.07811 A16 2.12849 -0.00044 0.00906 0.01880 0.02774 2.15623 A17 2.13494 -0.00090 0.01599 0.03680 0.05268 2.18762 A18 2.01975 0.00134 -0.02502 -0.05560 -0.08073 1.93902 A19 2.18114 -0.00066 0.02212 0.05560 0.07667 2.25781 A20 2.01439 0.00077 -0.02666 -0.06921 -0.09683 1.91757 A21 2.08762 -0.00011 0.00455 0.01327 0.01660 2.10422 A22 2.12875 -0.00041 0.01020 0.02264 0.03281 2.16156 A23 2.13447 -0.00095 0.01387 0.03057 0.04441 2.17888 A24 2.01994 0.00137 -0.02413 -0.05314 -0.07729 1.94264 D1 -0.82206 -0.00083 0.14060 0.08820 0.22876 -0.59330 D2 1.21358 -0.00037 0.12761 0.06421 0.19137 1.40494 D3 -2.95499 -0.00023 0.10384 -0.00193 0.10249 -2.85250 D4 1.20932 -0.00040 0.12036 0.05222 0.17246 1.38178 D5 -3.03823 0.00006 0.10737 0.02823 0.13507 -2.90315 D6 -0.92361 0.00020 0.08360 -0.03791 0.04619 -0.87742 D7 -2.94305 -0.00025 0.11684 0.04071 0.15749 -2.78556 D8 -0.90741 0.00021 0.10385 0.01672 0.12010 -0.78731 D9 1.20721 0.00035 0.08008 -0.04942 0.03122 1.23842 D10 -2.87331 0.00117 0.38962 1.82786 2.21758 -0.65574 D11 0.29699 0.00094 0.44807 1.84859 2.29566 2.59266 D12 1.29696 0.00066 0.37881 1.80851 2.18848 -2.79774 D13 -1.81591 0.00044 0.43727 1.82924 2.26657 0.45065 D14 -0.75066 0.00101 0.38614 1.81640 2.20293 1.45227 D15 2.41965 0.00079 0.44460 1.83712 2.28102 -1.58252 D16 2.26310 -0.00001 -0.46683 -1.24531 -1.71287 0.55023 D17 -0.86948 -0.00003 -0.42595 -1.20099 -1.62967 -2.49915 D18 0.13732 -0.00044 -0.49110 -1.30215 -1.79209 -1.65477 D19 -2.99526 -0.00047 -0.45022 -1.25784 -1.70889 1.57904 D20 -1.91065 -0.00036 -0.48343 -1.30060 -1.78148 2.59105 D21 1.23996 -0.00039 -0.44255 -1.25629 -1.69828 -0.45832 D22 -3.11368 -0.00009 0.03131 0.03836 0.07041 -3.04328 D23 0.02723 0.00011 0.04169 0.05759 0.10001 0.12725 D24 -0.00178 0.00016 -0.02915 0.01619 -0.01369 -0.01547 D25 3.13914 0.00036 -0.01877 0.03542 0.01592 -3.12813 D26 3.14075 0.00005 0.04108 0.05728 0.09968 -3.04275 D27 -0.00870 0.00041 0.02116 0.06850 0.09098 0.08228 D28 -0.01020 0.00009 -0.00124 0.01086 0.00830 -0.00191 D29 3.12353 0.00044 -0.02116 0.02208 -0.00040 3.12312 Item Value Threshold Converged? Maximum Force 0.003301 0.000450 NO RMS Force 0.000840 0.000300 NO Maximum Displacement 5.051607 0.001800 NO RMS Displacement 1.351963 0.001200 NO Predicted change in Energy=-6.430704D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.823179 0.502404 -0.405092 2 6 0 -1.504278 1.272299 -0.416138 3 1 0 -2.925129 -0.059002 -1.335769 4 1 0 -2.793559 -0.269153 0.356165 5 1 0 -0.721392 0.730757 -0.939195 6 1 0 -1.629223 2.186089 -1.002478 7 6 0 -3.929696 1.454949 -0.140887 8 6 0 -3.956860 2.508882 0.668757 9 1 0 -4.847607 1.144356 -0.635015 10 1 0 -4.842085 3.090889 0.857736 11 1 0 -3.107869 2.910275 1.198928 12 6 0 -1.240716 1.660244 0.958761 13 6 0 -1.561015 1.035650 2.086606 14 1 0 -0.785643 2.649403 0.983507 15 1 0 -1.397553 1.447639 3.067156 16 1 0 -2.027915 0.064925 2.142227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527207 0.000000 3 H 1.091663 2.153347 0.000000 4 H 1.084292 2.152852 1.710004 0.000000 5 H 2.180578 1.086170 2.374331 2.640388 0.000000 6 H 2.148767 1.092895 2.613597 3.038059 1.716436 7 C 1.483754 2.447811 2.174614 2.123769 3.384518 8 C 2.542507 2.953183 3.417107 3.027946 4.026846 9 H 2.136183 3.352929 2.373826 2.683200 4.158033 10 H 3.517239 4.008862 4.290454 3.967103 5.077331 11 H 2.907193 2.804087 3.908284 3.304210 3.875195 12 C 2.388489 1.452691 3.325345 2.548924 2.176207 13 C 2.843585 2.514548 3.843400 2.493211 3.154900 14 H 3.269460 2.090898 4.158352 3.597673 2.717004 15 H 3.870709 3.489337 4.897877 3.499382 4.125768 16 H 2.704195 2.877009 3.593996 1.971759 3.412550 6 7 8 9 10 6 H 0.000000 7 C 2.563022 0.000000 8 C 2.883594 1.329299 0.000000 9 H 3.402680 1.087746 2.086908 0.000000 10 H 3.821196 2.122734 1.076136 2.453024 0.000000 11 H 2.749004 2.142074 1.078417 3.083587 1.776665 12 C 2.067344 2.912385 2.860371 3.976924 3.876442 13 C 3.297061 3.278443 3.149728 4.268575 4.061964 14 H 2.206904 3.546273 3.189894 4.624320 4.082333 15 H 4.142572 4.086972 3.664506 5.069608 4.409830 16 H 3.814114 3.280480 3.444542 4.102305 4.327346 11 12 13 14 15 11 H 0.000000 12 C 2.259760 0.000000 13 C 2.587460 1.328437 0.000000 14 H 2.346741 1.089100 2.102910 0.000000 15 H 2.924852 2.124884 1.076073 2.481988 0.000000 16 H 3.186241 2.136661 1.078609 3.092798 1.778974 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.542486 1.044936 -0.525012 2 6 0 0.503759 1.089618 0.586625 3 1 0 -0.971154 2.039515 -0.662065 4 1 0 -0.062286 0.841054 -1.475553 5 1 0 1.035504 2.036504 0.607091 6 1 0 -0.002013 1.050696 1.554665 7 6 0 -1.535121 -0.010156 -0.204100 8 6 0 -1.345566 -1.201157 0.355027 9 1 0 -2.521877 0.243869 -0.584856 10 1 0 -2.123894 -1.935668 0.468025 11 1 0 -0.416332 -1.552542 0.774591 12 6 0 1.300000 -0.118102 0.453491 13 6 0 1.616070 -0.802582 -0.640279 14 1 0 1.569856 -0.494088 1.439367 15 1 0 2.142891 -1.740805 -0.628868 16 1 0 1.369374 -0.503870 -1.646911 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9921842 3.1776158 2.4900007 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.4469556063 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.657577830 A.U. after 14 cycles Convg = 0.2446D-08 -V/T = 2.0010 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 0.018486992 -0.011803384 -0.020062675 2 6 -0.012103155 -0.010704293 -0.030814555 3 1 -0.009148998 0.009761660 0.000053294 4 1 -0.001259812 0.001880332 -0.000069339 5 1 0.005021199 -0.004385022 0.010859101 6 1 -0.003086790 -0.006000226 0.001239664 7 6 -0.039718668 0.001894690 0.007708219 8 6 0.001836921 0.006124079 -0.006512040 9 1 0.001093731 0.008114694 0.006809872 10 1 -0.004776518 -0.005517818 -0.008787349 11 1 -0.006788611 -0.008882563 -0.005790656 12 6 0.033060146 0.019645855 0.046723412 13 6 0.010298860 -0.002377676 -0.004523872 14 1 0.000784040 -0.008058974 0.014696615 15 1 0.005215594 0.006127997 -0.005146368 16 1 0.001085068 0.004180648 -0.006383322 ------------------------------------------------------------------- Cartesian Forces: Max 0.046723412 RMS 0.013571129 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.072455033 RMS 0.019005279 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 5 4 DE= 3.13D-02 DEPred=-6.43D-03 R=-4.86D+00 Trust test=-4.86D+00 RLast= 6.95D+00 DXMaxT set to 7.14D-01 ITU= -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00015 0.00313 0.00564 0.01370 0.01615 Eigenvalues --- 0.02684 0.02688 0.02719 0.02780 0.04138 Eigenvalues --- 0.04438 0.05438 0.06064 0.08493 0.08841 Eigenvalues --- 0.12355 0.13243 0.15966 0.15983 0.16000 Eigenvalues --- 0.16033 0.16176 0.16514 0.20830 0.22024 Eigenvalues --- 0.22272 0.26239 0.28631 0.30275 0.36753 Eigenvalues --- 0.37125 0.37214 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37260 0.37565 0.53891 Eigenvalues --- 0.54575 0.97313 RFO step: Lambda=-5.38696405D-04 EMin= 1.49307542D-04 Quartic linear search produced a step of -0.92549. Iteration 1 RMS(Cart)= 0.18252190 RMS(Int)= 0.63459909 Iteration 2 RMS(Cart)= 0.14371130 RMS(Int)= 0.55080117 Iteration 3 RMS(Cart)= 0.14590322 RMS(Int)= 0.46776792 Iteration 4 RMS(Cart)= 0.14945941 RMS(Int)= 0.38518986 Iteration 5 RMS(Cart)= 0.15217614 RMS(Int)= 0.30338807 Iteration 6 RMS(Cart)= 0.15414962 RMS(Int)= 0.22324372 Iteration 7 RMS(Cart)= 0.15534361 RMS(Int)= 0.14749470 Iteration 8 RMS(Cart)= 0.12590580 RMS(Int)= 0.08414514 Iteration 9 RMS(Cart)= 0.10445720 RMS(Int)= 0.02499608 Iteration 10 RMS(Cart)= 0.04287650 RMS(Int)= 0.00099255 Iteration 11 RMS(Cart)= 0.00138966 RMS(Int)= 0.00007696 Iteration 12 RMS(Cart)= 0.00000097 RMS(Int)= 0.00007695 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88600 0.03380 0.02404 0.00488 0.02892 2.91492 R2 2.06294 -0.00421 -0.00921 -0.00066 -0.00987 2.05308 R3 2.04901 -0.00142 0.00207 -0.00218 -0.00011 2.04890 R4 2.80389 0.03600 0.05978 -0.00080 0.05898 2.86286 R5 2.05256 0.00058 -0.00196 -0.00145 -0.00342 2.04915 R6 2.06527 -0.00533 -0.00856 -0.00110 -0.00966 2.05561 R7 2.74519 0.05730 0.09897 -0.00230 0.09667 2.84186 R8 2.51201 -0.01921 -0.02078 0.00275 -0.01803 2.49399 R9 2.05554 -0.00633 -0.01752 0.00021 -0.01731 2.03823 R10 2.03360 -0.00060 -0.00464 0.00016 -0.00449 2.02912 R11 2.03791 -0.01150 -0.00458 -0.00139 -0.00597 2.03195 R12 2.51038 -0.02136 -0.01901 0.00231 -0.01670 2.49368 R13 2.05810 -0.00666 -0.01996 0.00022 -0.01974 2.03836 R14 2.03348 -0.00155 -0.00437 0.00003 -0.00434 2.02914 R15 2.03828 -0.00456 -0.00551 -0.00069 -0.00620 2.03208 A1 1.91106 -0.01371 -0.01175 0.00118 -0.01057 1.90049 A2 1.91793 -0.01874 -0.01362 0.00091 -0.01280 1.90513 A3 1.89831 0.06294 0.05873 0.00178 0.06046 1.95876 A4 1.80817 0.01117 0.05533 -0.00220 0.05314 1.86131 A5 1.99579 -0.03522 -0.07709 -0.00408 -0.08118 1.91461 A6 1.93069 -0.01063 -0.01214 0.00238 -0.00984 1.92086 A7 1.95477 -0.01979 -0.04305 0.00358 -0.03963 1.91514 A8 1.90356 -0.02216 -0.00223 -0.00112 -0.00305 1.90050 A9 1.85924 0.07246 0.08736 -0.00225 0.08523 1.94447 A10 1.81411 0.01331 0.04976 -0.00202 0.04766 1.86177 A11 2.04671 -0.04001 -0.11658 0.00062 -0.11612 1.93059 A12 1.88097 -0.00739 0.02695 0.00105 0.02830 1.90928 A13 2.25582 0.02549 -0.07007 0.00704 -0.06307 2.19275 A14 1.94455 -0.00378 0.06922 -0.00274 0.06645 2.01100 A15 2.07811 -0.02128 0.00488 -0.00392 0.00093 2.07904 A16 2.15623 -0.01198 -0.02568 -0.00187 -0.02750 2.12873 A17 2.18762 0.00126 -0.04876 0.00182 -0.04689 2.14073 A18 1.93902 0.01071 0.07472 -0.00007 0.07468 2.01371 A19 2.25781 0.00156 -0.07096 0.00344 -0.06762 2.19019 A20 1.91757 0.01475 0.08961 -0.00204 0.08747 2.00503 A21 2.10422 -0.01582 -0.01536 -0.00082 -0.01628 2.08794 A22 2.16156 -0.00830 -0.03037 -0.00057 -0.03095 2.13062 A23 2.17888 -0.00210 -0.04110 0.00029 -0.04082 2.13805 A24 1.94264 0.01042 0.07154 0.00035 0.07187 2.01451 D1 -0.59330 0.00220 -0.21172 0.03188 -0.17982 -0.77312 D2 1.40494 -0.00608 -0.17711 0.03078 -0.14626 1.25868 D3 -2.85250 0.01260 -0.09485 0.03025 -0.06468 -2.91719 D4 1.38178 -0.00206 -0.15961 0.03040 -0.12922 1.25257 D5 -2.90315 -0.01034 -0.12501 0.02929 -0.09566 -2.99881 D6 -0.87742 0.00834 -0.04275 0.02876 -0.01408 -0.89150 D7 -2.78556 0.01291 -0.14575 0.03500 -0.11073 -2.89629 D8 -0.78731 0.00464 -0.11115 0.03389 -0.07718 -0.86449 D9 1.23842 0.02332 -0.02889 0.03336 0.00440 1.24282 D10 -0.65574 0.00178 -2.05235 0.19356 -1.85881 -2.51455 D11 2.59266 -0.00147 -2.12462 0.18969 -1.93497 0.65769 D12 -2.79774 -0.00354 -2.02542 0.19351 -1.83189 1.65355 D13 0.45065 -0.00679 -2.09769 0.18965 -1.90805 -1.45739 D14 1.45227 0.01235 -2.03879 0.19730 -1.84145 -0.38918 D15 -1.58252 0.00910 -2.11106 0.19343 -1.91760 2.78306 D16 0.55023 0.00406 1.58524 -0.08082 1.50455 2.05478 D17 -2.49915 -0.00139 1.50824 -0.08815 1.42020 -1.07895 D18 -1.65477 -0.00148 1.65856 -0.08419 1.57436 -0.08041 D19 1.57904 -0.00692 1.58156 -0.09152 1.49001 3.06905 D20 2.59105 0.01163 1.64874 -0.08275 1.56590 -2.12623 D21 -0.45832 0.00619 1.57174 -0.09009 1.48154 1.02322 D22 -3.04328 -0.00445 -0.06516 -0.00121 -0.06636 -3.10964 D23 0.12725 -0.00404 -0.09256 0.00423 -0.08831 0.03893 D24 -0.01547 0.00019 0.01267 0.00304 0.01569 0.00022 D25 -3.12813 0.00060 -0.01473 0.00848 -0.00627 -3.13440 D26 -3.04275 -0.00537 -0.09225 0.00058 -0.09166 -3.13441 D27 0.08228 -0.00456 -0.08420 0.00623 -0.07796 0.00432 D28 -0.00191 0.00207 -0.00768 0.00858 0.00089 -0.00102 D29 3.12312 0.00287 0.00037 0.01422 0.01458 3.13770 Item Value Threshold Converged? Maximum Force 0.072455 0.000450 NO RMS Force 0.019005 0.000300 NO Maximum Displacement 4.517084 0.001800 NO RMS Displacement 1.192398 0.001200 NO Predicted change in Energy=-2.131505D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.137455 0.718714 -0.129787 2 6 0 -1.607519 0.911868 -0.166257 3 1 0 -3.425118 0.037901 -0.926092 4 1 0 -3.413472 0.239912 0.803016 5 1 0 -1.120631 -0.047275 -0.303472 6 1 0 -1.349734 1.519255 -1.031066 7 6 0 -3.884222 2.027945 -0.282645 8 6 0 -5.013629 2.344156 0.322514 9 1 0 -3.443948 2.730343 -0.972676 10 1 0 -5.508833 3.280906 0.148623 11 1 0 -5.498207 1.690193 1.025153 12 6 0 -1.109208 1.584714 1.082951 13 6 0 -0.270614 1.057349 1.954723 14 1 0 -1.497298 2.577263 1.249470 15 1 0 0.044730 1.586192 2.834423 16 1 0 0.141437 0.071172 1.836392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542511 0.000000 3 H 1.086443 2.155187 0.000000 4 H 1.084232 2.156961 1.740907 0.000000 5 H 2.164367 1.084363 2.388634 2.562013 0.000000 6 H 2.156180 1.087781 2.551988 3.042957 1.742383 7 C 1.514963 2.538218 2.141279 2.144137 3.456068 8 C 2.523226 3.727188 3.066137 2.686862 4.611533 9 H 2.202511 2.707330 2.692911 3.058800 3.682499 10 H 3.502253 4.575122 4.001745 3.750521 5.526074 11 H 2.801930 4.142789 3.291675 2.549270 4.893589 12 C 2.516838 1.503847 3.433995 2.682627 2.141422 13 C 3.560707 2.511381 4.391955 3.445605 2.653708 14 H 2.836665 2.188601 3.859782 3.055202 3.072736 15 H 4.434564 3.491235 5.345889 4.230632 3.724603 16 H 3.877667 2.788588 4.511401 3.705903 2.487140 6 7 8 9 10 6 H 0.000000 7 C 2.691195 0.000000 8 C 3.992088 1.319760 0.000000 9 H 2.419892 1.078587 2.071366 0.000000 10 H 4.668317 2.096489 1.073762 2.413334 0.000000 11 H 4.633258 2.104604 1.075260 3.048477 1.816255 12 C 2.128663 3.124421 4.049632 3.314978 4.806946 13 C 3.208239 4.359591 5.178434 4.630186 5.970355 14 H 2.518333 2.889037 3.643923 2.958178 4.218933 15 H 4.109869 5.034672 5.698350 5.289042 6.397471 16 H 3.541590 4.952293 5.833780 5.274187 6.713904 11 12 13 14 15 11 H 0.000000 12 C 4.390646 0.000000 13 C 5.347179 1.319599 0.000000 14 H 4.104203 1.078655 2.076601 0.000000 15 H 5.831674 2.097434 1.073774 2.423251 0.000000 16 H 5.923252 2.102997 1.075329 3.051298 1.816784 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.614416 0.813215 -0.462157 2 6 0 0.736256 0.920714 0.275047 3 1 0 -0.982690 1.814116 -0.669353 4 1 0 -0.458484 0.334673 -1.422490 5 1 0 1.355686 1.671237 -0.203352 6 1 0 0.556548 1.265685 1.290905 7 6 0 -1.645431 0.045526 0.339576 8 6 0 -2.559029 -0.765830 -0.159229 9 1 0 -1.622348 0.219011 1.403868 10 1 0 -3.281639 -1.259407 0.463011 11 1 0 -2.629676 -0.984201 -1.209709 12 6 0 1.446349 -0.404296 0.315906 13 6 0 2.617846 -0.662901 -0.233695 14 1 0 0.919657 -1.185421 0.841201 15 1 0 3.072799 -1.633828 -0.176177 16 1 0 3.180702 0.079568 -0.770598 --------------------------------------------------------------------- Rotational constants (GHZ): 7.9931741 1.7421634 1.5751557 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.1973643270 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.690698085 A.U. after 13 cycles Convg = 0.9228D-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 -0.004162085 -0.000991074 0.002463509 2 6 0.003590766 -0.001750054 -0.002353662 3 1 -0.000155898 0.002140567 -0.002610690 4 1 -0.000266986 0.000248880 0.000186246 5 1 0.000057620 -0.000364545 0.002271574 6 1 -0.000605293 0.000058098 -0.000023739 7 6 -0.004374973 0.000775201 -0.000079742 8 6 0.003332820 -0.000596474 0.000638854 9 1 -0.000897349 -0.000975728 -0.000280325 10 1 0.001111865 0.000264302 -0.000904099 11 1 0.001577280 -0.001198697 -0.000629717 12 6 0.004072561 0.002545253 0.004712623 13 6 -0.002070000 0.000345267 -0.002042698 14 1 0.000603181 -0.001692799 0.000809564 15 1 -0.001021949 0.000985988 -0.000450796 16 1 -0.000791561 0.000205815 -0.001706902 ------------------------------------------------------------------- Cartesian Forces: Max 0.004712623 RMS 0.001862811 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005930565 RMS 0.001500933 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 -- RFO/linear search Update second derivatives using D2CorX and points 4 6 DE= -1.85D-03 DEPred=-2.13D-02 R= 8.66D-02 Trust test= 8.66D-02 RLast= 1.03D+00 DXMaxT set to 3.57D-01 ITU= -1 -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00035 0.00369 0.00510 0.01336 0.01571 Eigenvalues --- 0.02619 0.02687 0.02705 0.02771 0.03985 Eigenvalues --- 0.04496 0.05353 0.05699 0.09128 0.09332 Eigenvalues --- 0.12707 0.12964 0.15178 0.15996 0.16000 Eigenvalues --- 0.16033 0.16210 0.16292 0.21721 0.21905 Eigenvalues --- 0.22127 0.26112 0.28316 0.29898 0.36625 Eigenvalues --- 0.37137 0.37183 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37240 0.37307 0.37584 0.53891 Eigenvalues --- 0.56261 0.92398 RFO step: Lambda=-1.39315844D-03 EMin= 3.45704124D-04 Quartic linear search produced a step of 0.46654. Iteration 1 RMS(Cart)= 0.12595288 RMS(Int)= 0.04057781 Iteration 2 RMS(Cart)= 0.07158653 RMS(Int)= 0.00272296 Iteration 3 RMS(Cart)= 0.00372464 RMS(Int)= 0.00003120 Iteration 4 RMS(Cart)= 0.00000620 RMS(Int)= 0.00003072 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91492 0.00382 0.00137 0.01556 0.01694 2.93186 R2 2.05308 0.00061 0.00004 0.00052 0.00056 2.05364 R3 2.04890 0.00012 -0.00110 -0.00227 -0.00337 2.04553 R4 2.86286 -0.00174 -0.00262 -0.00749 -0.01011 2.85275 R5 2.04915 0.00006 -0.00060 -0.00169 -0.00230 2.04685 R6 2.05561 -0.00009 -0.00019 -0.00138 -0.00157 2.05403 R7 2.84186 0.00243 -0.00479 0.00082 -0.00397 2.83789 R8 2.49399 -0.00593 0.00206 -0.00423 -0.00217 2.49181 R9 2.03823 -0.00082 0.00076 -0.00155 -0.00079 2.03744 R10 2.02912 -0.00014 0.00025 0.00007 0.00032 2.02944 R11 2.03195 -0.00039 -0.00048 -0.00203 -0.00250 2.02944 R12 2.49368 -0.00586 0.00179 -0.00451 -0.00272 2.49096 R13 2.03836 -0.00165 0.00085 -0.00331 -0.00246 2.03590 R14 2.02914 -0.00018 0.00018 -0.00014 0.00003 2.02917 R15 2.03208 -0.00030 -0.00011 -0.00135 -0.00146 2.03061 A1 1.90049 0.00044 0.00099 0.00727 0.00824 1.90873 A2 1.90513 -0.00062 0.00089 -0.00072 0.00016 1.90528 A3 1.95876 0.00107 -0.00140 -0.00097 -0.00237 1.95640 A4 1.86131 0.00107 -0.00310 0.00907 0.00595 1.86726 A5 1.91461 -0.00159 0.00099 -0.01319 -0.01219 1.90242 A6 1.92086 -0.00036 0.00153 -0.00081 0.00072 1.92158 A7 1.91514 0.00016 0.00321 0.00722 0.01044 1.92558 A8 1.90050 -0.00078 -0.00030 -0.00258 -0.00292 1.89759 A9 1.94447 0.00094 -0.00428 -0.00396 -0.00825 1.93622 A10 1.86177 0.00083 -0.00285 0.00562 0.00277 1.86454 A11 1.93059 -0.00119 0.00460 -0.00632 -0.00169 1.92890 A12 1.90928 0.00002 -0.00038 0.00046 0.00004 1.90931 A13 2.19275 -0.00230 0.00590 -0.00174 0.00416 2.19691 A14 2.01100 0.00113 -0.00389 0.00114 -0.00275 2.00825 A15 2.07904 0.00118 -0.00203 0.00073 -0.00130 2.07774 A16 2.12873 -0.00058 0.00011 -0.00309 -0.00299 2.12574 A17 2.14073 -0.00178 0.00270 -0.00691 -0.00422 2.13651 A18 2.01371 0.00236 -0.00282 0.00998 0.00715 2.02085 A19 2.19019 -0.00251 0.00422 -0.00493 -0.00084 2.18935 A20 2.00503 0.00216 -0.00437 0.00489 0.00039 2.00542 A21 2.08794 0.00035 0.00015 -0.00017 -0.00015 2.08779 A22 2.13062 -0.00074 0.00087 -0.00296 -0.00210 2.12852 A23 2.13805 -0.00150 0.00167 -0.00682 -0.00515 2.13290 A24 2.01451 0.00224 -0.00253 0.00979 0.00725 2.02176 D1 -0.77312 -0.00155 0.02283 -0.06734 -0.04453 -0.81765 D2 1.25868 -0.00090 0.02104 -0.05802 -0.03700 1.22169 D3 -2.91719 -0.00079 0.01764 -0.06165 -0.04400 -2.96119 D4 1.25257 -0.00037 0.02018 -0.05288 -0.03270 1.21986 D5 -2.99881 0.00028 0.01839 -0.04356 -0.02517 -3.02399 D6 -0.89150 0.00039 0.01498 -0.04719 -0.03218 -0.92368 D7 -2.89629 -0.00054 0.02181 -0.05507 -0.03326 -2.92956 D8 -0.86449 0.00010 0.02002 -0.04575 -0.02573 -0.89022 D9 1.24282 0.00022 0.01662 -0.04938 -0.03274 1.21009 D10 -2.51455 0.00124 0.16738 0.16851 0.33590 -2.17865 D11 0.65769 0.00090 0.16828 0.16335 0.33165 0.98934 D12 1.65355 0.00108 0.16636 0.16908 0.33544 1.98899 D13 -1.45739 0.00074 0.16727 0.16393 0.33118 -1.12621 D14 -0.38918 0.00093 0.16865 0.16634 0.33499 -0.05419 D15 2.78306 0.00059 0.16955 0.16119 0.33074 3.11380 D16 2.05478 0.00015 -0.09719 0.01385 -0.08334 1.97145 D17 -1.07895 0.00052 -0.09773 0.04509 -0.05264 -1.13158 D18 -0.08041 0.00012 -0.10158 0.01181 -0.08977 -0.17018 D19 3.06905 0.00050 -0.10212 0.04305 -0.05907 3.00998 D20 -2.12623 -0.00021 -0.10058 0.00840 -0.09217 -2.21840 D21 1.02322 0.00017 -0.10112 0.03964 -0.06147 0.96175 D22 -3.10964 -0.00019 0.00189 -0.00428 -0.00239 -3.11203 D23 0.03893 -0.00030 0.00546 -0.00031 0.00515 0.04409 D24 0.00022 0.00016 0.00093 0.00106 0.00199 0.00221 D25 -3.13440 0.00005 0.00450 0.00503 0.00954 -3.12486 D26 -3.13441 0.00035 0.00374 0.02987 0.03361 -3.10080 D27 0.00432 0.00048 0.00607 0.03089 0.03696 0.04127 D28 -0.00102 -0.00004 0.00428 -0.00271 0.00158 0.00056 D29 3.13770 0.00010 0.00661 -0.00170 0.00492 -3.14056 Item Value Threshold Converged? Maximum Force 0.005931 0.000450 NO RMS Force 0.001501 0.000300 NO Maximum Displacement 0.713716 0.001800 NO RMS Displacement 0.191342 0.001200 NO Predicted change in Energy=-1.660951D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.116484 0.677988 -0.227273 2 6 0 -1.585323 0.927381 -0.206809 3 1 0 -3.364554 0.028113 -1.062212 4 1 0 -3.403530 0.155544 0.676249 5 1 0 -1.050326 -0.006376 -0.329628 6 1 0 -1.322593 1.554511 -1.054828 7 6 0 -3.899313 1.962456 -0.354733 8 6 0 -4.844985 2.375699 0.466040 9 1 0 -3.655897 2.562037 -1.217110 10 1 0 -5.379996 3.291514 0.297589 11 1 0 -5.120525 1.829213 1.348519 12 6 0 -1.169557 1.608852 1.065189 13 6 0 -0.421899 1.073864 2.009829 14 1 0 -1.562294 2.603470 1.196270 15 1 0 -0.188209 1.600330 2.916058 16 1 0 -0.008236 0.086009 1.922120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551473 0.000000 3 H 1.086738 2.169345 0.000000 4 H 1.082448 2.163654 1.743561 0.000000 5 H 2.178954 1.083148 2.427657 2.564288 0.000000 6 H 2.161293 1.086948 2.549422 3.046972 1.742531 7 C 1.509611 2.539254 2.127951 2.138610 3.463186 8 C 2.520044 3.629841 3.168342 2.655385 4.550474 9 H 2.195538 2.824905 2.555317 3.072411 3.764754 10 H 3.497068 4.499231 4.069502 3.726138 5.478642 11 H 2.797252 3.966106 3.484110 2.490218 4.769914 12 C 2.515451 1.501748 3.441306 2.693328 2.137450 13 C 3.524505 2.507688 4.380668 3.392915 2.652338 14 H 2.854726 2.185964 3.870574 3.106914 3.066231 15 H 4.393864 3.486702 5.328008 4.176415 3.722799 16 H 3.825119 2.779829 4.491599 3.617326 2.482912 6 7 8 9 10 6 H 0.000000 7 C 2.701118 0.000000 8 C 3.923600 1.318611 0.000000 9 H 2.546714 1.078167 2.069215 0.000000 10 H 4.616138 2.093882 1.073931 2.408104 0.000000 11 H 4.502868 2.100042 1.073935 3.043784 1.819369 12 C 2.126229 3.097222 3.802080 3.507042 4.598735 13 C 3.230232 4.298041 4.862278 4.804846 5.694951 14 H 2.495038 2.877180 3.370634 3.195199 3.981944 15 H 4.129996 4.959990 5.318773 5.480221 6.055670 16 H 3.570189 4.883194 5.545898 5.412108 6.462984 11 12 13 14 15 11 H 0.000000 12 C 3.967239 0.000000 13 C 4.804682 1.318161 0.000000 14 H 3.644675 1.077353 2.074144 0.000000 15 H 5.180473 2.094954 1.073792 2.419105 0.000000 16 H 5.431691 2.098105 1.074554 3.046237 1.820294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.620210 0.871625 -0.507005 2 6 0 0.723179 0.973512 0.262408 3 1 0 -0.982957 1.870909 -0.732498 4 1 0 -0.450577 0.375598 -1.454040 5 1 0 1.383447 1.680217 -0.225261 6 1 0 0.526327 1.362240 1.258198 7 6 0 -1.672990 0.133440 0.283982 8 6 0 -2.347242 -0.923379 -0.124983 9 1 0 -1.886002 0.545893 1.257097 10 1 0 -3.103451 -1.382536 0.483828 11 1 0 -2.168817 -1.387004 -1.077114 12 6 0 1.381454 -0.371709 0.373310 13 6 0 2.510051 -0.720922 -0.211384 14 1 0 0.839490 -1.094999 0.959667 15 1 0 2.912672 -1.712465 -0.123255 16 1 0 3.084406 -0.033251 -0.804589 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0479511 1.9030890 1.6573915 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.4530075658 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.692065579 A.U. after 13 cycles Convg = 0.3634D-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 -0.001604090 -0.001217526 0.001874265 2 6 0.001215760 0.000305013 -0.003834235 3 1 0.001247164 0.001187021 -0.001667556 4 1 0.000119457 -0.000173089 0.001337773 5 1 -0.001076634 -0.001757140 0.001648692 6 1 -0.000511268 0.000050323 -0.000619915 7 6 -0.003420610 0.001640712 -0.001144153 8 6 0.003119592 0.000020975 0.000189355 9 1 -0.000079828 -0.000615172 -0.000058327 10 1 0.000803846 0.000061574 -0.000433963 11 1 0.000091506 -0.001741685 -0.000519022 12 6 0.000927778 0.002943386 0.005901951 13 6 -0.000563271 0.000339399 -0.002023109 14 1 0.000301709 -0.001239622 0.000782769 15 1 -0.000000645 0.000752379 -0.000759366 16 1 -0.000570465 -0.000556548 -0.000675159 ------------------------------------------------------------------- Cartesian Forces: Max 0.005901951 RMS 0.001596854 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003874695 RMS 0.001188929 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 -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -1.37D-03 DEPred=-1.66D-03 R= 8.23D-01 SS= 1.41D+00 RLast= 8.45D-01 DXNew= 6.0000D-01 2.5363D+00 Trust test= 8.23D-01 RLast= 8.45D-01 DXMaxT set to 6.00D-01 ITU= 1 -1 -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00144 0.00350 0.00372 0.01275 0.01601 Eigenvalues --- 0.02633 0.02693 0.02769 0.02828 0.04021 Eigenvalues --- 0.04520 0.05067 0.05389 0.09066 0.09557 Eigenvalues --- 0.12265 0.12680 0.14038 0.15999 0.16002 Eigenvalues --- 0.16026 0.16113 0.16214 0.20692 0.22025 Eigenvalues --- 0.22212 0.26022 0.27965 0.29789 0.36707 Eigenvalues --- 0.37129 0.37193 0.37230 0.37230 0.37230 Eigenvalues --- 0.37239 0.37243 0.37318 0.37393 0.51364 Eigenvalues --- 0.53941 0.87519 RFO step: Lambda=-7.94541327D-04 EMin= 1.43749276D-03 Quartic linear search produced a step of 0.17433. Iteration 1 RMS(Cart)= 0.05225592 RMS(Int)= 0.00084025 Iteration 2 RMS(Cart)= 0.00123663 RMS(Int)= 0.00003805 Iteration 3 RMS(Cart)= 0.00000067 RMS(Int)= 0.00003805 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93186 -0.00013 0.00295 0.00695 0.00990 2.94176 R2 2.05364 0.00029 0.00010 -0.00027 -0.00018 2.05346 R3 2.04553 0.00117 -0.00059 0.00116 0.00057 2.04610 R4 2.85275 -0.00064 -0.00176 -0.00222 -0.00398 2.84877 R5 2.04685 0.00080 -0.00040 0.00023 -0.00017 2.04668 R6 2.05403 0.00039 -0.00027 0.00009 -0.00018 2.05385 R7 2.83789 0.00378 -0.00069 0.01046 0.00977 2.84767 R8 2.49181 -0.00387 -0.00038 -0.00591 -0.00629 2.48552 R9 2.03744 -0.00031 -0.00014 -0.00227 -0.00241 2.03503 R10 2.02944 -0.00028 0.00006 -0.00068 -0.00063 2.02881 R11 2.02944 0.00044 -0.00044 0.00037 -0.00007 2.02938 R12 2.49096 -0.00334 -0.00047 -0.00498 -0.00546 2.48551 R13 2.03590 -0.00116 -0.00043 -0.00504 -0.00546 2.03044 R14 2.02917 -0.00027 0.00001 -0.00066 -0.00065 2.02852 R15 2.03061 0.00035 -0.00026 -0.00016 -0.00041 2.03020 A1 1.90873 -0.00085 0.00144 -0.00495 -0.00359 1.90514 A2 1.90528 -0.00019 0.00003 -0.00264 -0.00261 1.90268 A3 1.95640 -0.00010 -0.00041 -0.00632 -0.00679 1.94961 A4 1.86726 0.00093 0.00104 0.01728 0.01833 1.88559 A5 1.90242 0.00008 -0.00212 -0.00609 -0.00828 1.89414 A6 1.92158 0.00018 0.00013 0.00380 0.00392 1.92550 A7 1.92558 -0.00149 0.00182 -0.00840 -0.00666 1.91893 A8 1.89759 -0.00086 -0.00051 -0.00198 -0.00249 1.89510 A9 1.93622 0.00177 -0.00144 -0.00035 -0.00184 1.93438 A10 1.86454 0.00107 0.00048 0.01330 0.01382 1.87835 A11 1.92890 -0.00063 -0.00030 -0.01115 -0.01150 1.91739 A12 1.90931 0.00010 0.00001 0.00939 0.00941 1.91872 A13 2.19691 -0.00293 0.00072 -0.01643 -0.01584 2.18107 A14 2.00825 0.00109 -0.00048 0.00873 0.00811 2.01636 A15 2.07774 0.00185 -0.00023 0.00838 0.00801 2.08575 A16 2.12574 -0.00014 -0.00052 -0.00094 -0.00148 2.12426 A17 2.13651 -0.00133 -0.00074 -0.01273 -0.01349 2.12301 A18 2.02085 0.00148 0.00125 0.01384 0.01506 2.03591 A19 2.18935 -0.00276 -0.00015 -0.01484 -0.01501 2.17434 A20 2.00542 0.00215 0.00007 0.01280 0.01284 2.01826 A21 2.08779 0.00062 -0.00003 0.00239 0.00234 2.09012 A22 2.12852 -0.00051 -0.00037 -0.00375 -0.00412 2.12440 A23 2.13290 -0.00066 -0.00090 -0.00826 -0.00917 2.12373 A24 2.02176 0.00118 0.00126 0.01201 0.01326 2.03503 D1 -0.81765 -0.00071 -0.00776 -0.07222 -0.07997 -0.89761 D2 1.22169 -0.00076 -0.00645 -0.06208 -0.06852 1.15316 D3 -2.96119 -0.00009 -0.00767 -0.05196 -0.05963 -3.02082 D4 1.21986 -0.00018 -0.00570 -0.05577 -0.06146 1.15840 D5 -3.02399 -0.00024 -0.00439 -0.04562 -0.05002 -3.07401 D6 -0.92368 0.00043 -0.00561 -0.03550 -0.04113 -0.96480 D7 -2.92956 -0.00016 -0.00580 -0.05701 -0.06281 -2.99236 D8 -0.89022 -0.00022 -0.00449 -0.04687 -0.05136 -0.94159 D9 1.21009 0.00046 -0.00571 -0.03675 -0.04247 1.16762 D10 -2.17865 0.00028 0.05856 0.02509 0.08368 -2.09497 D11 0.98934 -0.00028 0.05782 -0.00592 0.05193 1.04127 D12 1.98899 0.00136 0.05848 0.03959 0.09803 2.08702 D13 -1.12621 0.00080 0.05774 0.00857 0.06629 -1.05992 D14 -0.05419 0.00009 0.05840 0.02009 0.07848 0.02429 D15 3.11380 -0.00047 0.05766 -0.01093 0.04674 -3.12265 D16 1.97145 0.00006 -0.01453 0.06084 0.04634 2.01779 D17 -1.13158 -0.00023 -0.00918 0.04976 0.04061 -1.09098 D18 -0.17018 0.00117 -0.01565 0.07954 0.06386 -0.10632 D19 3.00998 0.00089 -0.01030 0.06846 0.05812 3.06810 D20 -2.21840 0.00018 -0.01607 0.06422 0.04817 -2.17023 D21 0.96175 -0.00011 -0.01072 0.05314 0.04243 1.00418 D22 -3.11203 -0.00059 -0.00042 -0.03122 -0.03165 3.13951 D23 0.04409 -0.00121 0.00090 -0.04674 -0.04585 -0.00176 D24 0.00221 -0.00002 0.00035 0.00090 0.00125 0.00346 D25 -3.12486 -0.00065 0.00166 -0.01462 -0.01295 -3.13781 D26 -3.10080 -0.00069 0.00586 -0.02016 -0.01430 -3.11509 D27 0.04127 -0.00049 0.00644 -0.01275 -0.00631 0.03497 D28 0.00056 -0.00037 0.00028 -0.00842 -0.00815 -0.00759 D29 -3.14056 -0.00017 0.00086 -0.00101 -0.00016 -3.14072 Item Value Threshold Converged? Maximum Force 0.003875 0.000450 NO RMS Force 0.001189 0.000300 NO Maximum Displacement 0.163316 0.001800 NO RMS Displacement 0.052489 0.001200 NO Predicted change in Energy=-4.719367D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.127407 0.664070 -0.259498 2 6 0 -1.591636 0.912339 -0.203621 3 1 0 -3.357879 0.048652 -1.124912 4 1 0 -3.429606 0.121745 0.627579 5 1 0 -1.062214 -0.029779 -0.275296 6 1 0 -1.306938 1.515837 -1.061515 7 6 0 -3.897193 1.955384 -0.371336 8 6 0 -4.788037 2.379621 0.498369 9 1 0 -3.674312 2.555025 -1.237620 10 1 0 -5.305388 3.311193 0.367469 11 1 0 -5.034102 1.811122 1.375594 12 6 0 -1.209023 1.618835 1.071243 13 6 0 -0.447225 1.102687 2.011029 14 1 0 -1.628359 2.599235 1.203305 15 1 0 -0.222901 1.638848 2.913524 16 1 0 -0.011500 0.125791 1.910955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.556712 0.000000 3 H 1.086645 2.171254 0.000000 4 H 1.082749 2.166579 1.755480 0.000000 5 H 2.178692 1.083056 2.449097 2.538245 0.000000 6 H 2.163988 1.086851 2.522500 3.049959 1.751274 7 C 1.507504 2.536073 2.119991 2.139790 3.462254 8 C 2.505029 3.586459 3.180222 2.638188 4.503945 9 H 2.198076 2.846947 2.528782 3.075663 3.798728 10 H 3.484817 4.457870 4.082177 3.709286 5.438729 11 H 2.761292 3.892595 3.488345 2.447024 4.678701 12 C 2.522428 1.506919 3.450529 2.714609 2.133693 13 C 3.539923 2.500117 4.406475 3.430857 2.624494 14 H 2.851631 2.196908 3.862293 3.116714 3.068956 15 H 4.410716 3.481069 5.354043 4.220202 3.695583 16 H 3.835295 2.754437 4.518926 3.651099 2.430616 6 7 8 9 10 6 H 0.000000 7 C 2.716426 0.000000 8 C 3.911190 1.315282 0.000000 9 H 2.591406 1.076891 2.069978 0.000000 10 H 4.610087 2.089753 1.073599 2.410085 0.000000 11 H 4.463008 2.089291 1.073900 3.038306 1.827601 12 C 2.137487 3.069293 3.703555 3.504989 4.487715 13 C 3.217192 4.278439 4.770886 4.803862 5.583954 14 H 2.531101 2.835780 3.244801 3.185277 3.837454 15 H 4.122038 4.938717 5.217488 5.475729 5.925438 16 H 3.527884 4.863628 5.467217 5.406560 6.368233 11 12 13 14 15 11 H 0.000000 12 C 3.841982 0.000000 13 C 4.684559 1.315273 0.000000 14 H 3.499984 1.074461 2.070543 0.000000 15 H 5.053965 2.089698 1.073447 2.412986 0.000000 16 H 5.324799 2.090062 1.074335 3.038572 1.827341 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.642666 0.905492 -0.495335 2 6 0 0.715368 0.981322 0.261862 3 1 0 -1.016629 1.912616 -0.658585 4 1 0 -0.482017 0.446617 -1.462791 5 1 0 1.384839 1.663466 -0.247549 6 1 0 0.535201 1.379012 1.257164 7 6 0 -1.674242 0.132296 0.286067 8 6 0 -2.273715 -0.960911 -0.132858 9 1 0 -1.912624 0.528404 1.258675 10 1 0 -3.001075 -1.471764 0.469297 11 1 0 -2.059609 -1.387443 -1.094883 12 6 0 1.350827 -0.381502 0.360396 13 6 0 2.490363 -0.716438 -0.204600 14 1 0 0.793881 -1.115264 0.913450 15 1 0 2.889776 -1.709553 -0.124116 16 1 0 3.072648 -0.007650 -0.763849 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8756965 1.9592811 1.6846238 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.0664262982 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.692495219 A.U. after 11 cycles Convg = 0.5815D-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 0.001394465 -0.000174204 -0.001474959 2 6 -0.002313273 0.001165472 -0.000444827 3 1 0.001489581 -0.000915191 -0.000040807 4 1 -0.000361686 -0.000351332 0.000215107 5 1 -0.000602912 -0.001130129 -0.000062361 6 1 0.000237249 -0.000084073 -0.000023370 7 6 0.000230586 0.000868251 0.000171052 8 6 -0.000498285 0.000803939 0.000498655 9 1 0.000204326 -0.000351849 -0.000618713 10 1 -0.000326594 -0.000283766 0.000348881 11 1 -0.000427244 0.000199975 0.000459597 12 6 -0.000173956 0.000823583 0.000281512 13 6 0.001161159 -0.000032368 -0.000151868 14 1 -0.000468736 0.000278651 -0.000016476 15 1 0.000326297 -0.000349474 0.000037080 16 1 0.000129024 -0.000467486 0.000821498 ------------------------------------------------------------------- Cartesian Forces: Max 0.002313273 RMS 0.000692118 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002520373 RMS 0.000712805 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 7 8 DE= -4.30D-04 DEPred=-4.72D-04 R= 9.10D-01 SS= 1.41D+00 RLast= 2.91D-01 DXNew= 1.0091D+00 8.7330D-01 Trust test= 9.10D-01 RLast= 2.91D-01 DXMaxT set to 8.73D-01 ITU= 1 1 -1 -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00138 0.00317 0.00401 0.01321 0.01610 Eigenvalues --- 0.02627 0.02690 0.02769 0.02832 0.04052 Eigenvalues --- 0.04595 0.05378 0.05476 0.09037 0.09109 Eigenvalues --- 0.12584 0.13118 0.14780 0.15926 0.16000 Eigenvalues --- 0.16005 0.16104 0.16235 0.19668 0.21822 Eigenvalues --- 0.22211 0.26212 0.28273 0.29200 0.36566 Eigenvalues --- 0.37139 0.37162 0.37198 0.37230 0.37230 Eigenvalues --- 0.37238 0.37240 0.37251 0.37407 0.53858 Eigenvalues --- 0.55701 0.86681 RFO step: Lambda=-2.86964668D-04 EMin= 1.38063739D-03 Quartic linear search produced a step of -0.02051. Iteration 1 RMS(Cart)= 0.04116773 RMS(Int)= 0.00096087 Iteration 2 RMS(Cart)= 0.00124032 RMS(Int)= 0.00001614 Iteration 3 RMS(Cart)= 0.00000076 RMS(Int)= 0.00001613 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94176 -0.00163 -0.00020 -0.00756 -0.00776 2.93400 R2 2.05346 0.00023 0.00000 0.00083 0.00083 2.05429 R3 2.04610 0.00045 -0.00001 0.00189 0.00188 2.04798 R4 2.84877 0.00141 0.00008 0.00182 0.00190 2.85067 R5 2.04668 0.00069 0.00000 0.00218 0.00219 2.04887 R6 2.05385 0.00003 0.00000 0.00069 0.00069 2.05454 R7 2.84767 0.00119 -0.00020 0.00209 0.00189 2.84956 R8 2.48552 0.00194 0.00013 0.00352 0.00365 2.48917 R9 2.03503 0.00034 0.00005 0.00108 0.00113 2.03616 R10 2.02881 -0.00013 0.00001 -0.00036 -0.00035 2.02846 R11 2.02938 0.00037 0.00000 0.00185 0.00185 2.03123 R12 2.48551 0.00177 0.00011 0.00356 0.00368 2.48918 R13 2.03044 0.00044 0.00011 0.00078 0.00089 2.03133 R14 2.02852 -0.00008 0.00001 -0.00016 -0.00015 2.02837 R15 2.03020 0.00040 0.00001 0.00151 0.00152 2.03171 A1 1.90514 -0.00146 0.00007 -0.01324 -0.01315 1.89199 A2 1.90268 0.00018 0.00005 0.00047 0.00052 1.90320 A3 1.94961 0.00055 0.00014 -0.00376 -0.00361 1.94600 A4 1.88559 0.00004 -0.00038 -0.00013 -0.00057 1.88502 A5 1.89414 0.00103 0.00017 0.01569 0.01584 1.90998 A6 1.92550 -0.00038 -0.00008 0.00093 0.00083 1.92633 A7 1.91893 -0.00158 0.00014 -0.01336 -0.01322 1.90571 A8 1.89510 -0.00041 0.00005 0.00149 0.00151 1.89661 A9 1.93438 0.00252 0.00004 0.00676 0.00679 1.94118 A10 1.87835 0.00047 -0.00028 0.00104 0.00074 1.87910 A11 1.91739 -0.00035 0.00024 0.00233 0.00259 1.91998 A12 1.91872 -0.00072 -0.00019 0.00151 0.00130 1.92002 A13 2.18107 0.00053 0.00032 -0.00163 -0.00132 2.17974 A14 2.01636 -0.00084 -0.00017 -0.00417 -0.00436 2.01200 A15 2.08575 0.00031 -0.00016 0.00585 0.00567 2.09141 A16 2.12426 0.00031 0.00003 0.00386 0.00388 2.12814 A17 2.12301 0.00040 0.00028 0.00085 0.00111 2.12412 A18 2.03591 -0.00071 -0.00031 -0.00471 -0.00503 2.03089 A19 2.17434 -0.00028 0.00031 -0.00290 -0.00260 2.17173 A20 2.01826 -0.00007 -0.00026 -0.00096 -0.00124 2.01702 A21 2.09012 0.00035 -0.00005 0.00414 0.00408 2.09420 A22 2.12440 0.00012 0.00008 0.00167 0.00174 2.12614 A23 2.12373 0.00070 0.00019 0.00416 0.00433 2.12806 A24 2.03503 -0.00082 -0.00027 -0.00575 -0.00605 2.02898 D1 -0.89761 0.00076 0.00164 0.01243 0.01406 -0.88356 D2 1.15316 0.00019 0.00141 0.00698 0.00838 1.16154 D3 -3.02082 0.00060 0.00122 0.01399 0.01522 -3.00560 D4 1.15840 0.00008 0.00126 0.00496 0.00622 1.16462 D5 -3.07401 -0.00049 0.00103 -0.00049 0.00054 -3.07346 D6 -0.96480 -0.00008 0.00084 0.00652 0.00738 -0.95742 D7 -2.99236 0.00009 0.00129 0.00398 0.00525 -2.98711 D8 -0.94159 -0.00048 0.00105 -0.00148 -0.00043 -0.94201 D9 1.16762 -0.00007 0.00087 0.00554 0.00642 1.17403 D10 -2.09497 -0.00030 -0.00172 0.08107 0.07935 -2.01562 D11 1.04127 -0.00016 -0.00106 0.09365 0.09255 1.13383 D12 2.08702 0.00049 -0.00201 0.08955 0.08758 2.17460 D13 -1.05992 0.00064 -0.00136 0.10212 0.10078 -0.95914 D14 0.02429 0.00004 -0.00161 0.07976 0.07815 0.10244 D15 -3.12265 0.00018 -0.00096 0.09234 0.09135 -3.03130 D16 2.01779 -0.00013 -0.00095 0.02410 0.02314 2.04093 D17 -1.09098 -0.00033 -0.00083 0.01420 0.01337 -1.07761 D18 -0.10632 0.00043 -0.00131 0.03487 0.03355 -0.07277 D19 3.06810 0.00023 -0.00119 0.02496 0.02377 3.09188 D20 -2.17023 0.00050 -0.00099 0.03126 0.03027 -2.13996 D21 1.00418 0.00030 -0.00087 0.02136 0.02050 1.02468 D22 3.13951 0.00024 0.00065 0.00831 0.00898 -3.13469 D23 -0.00176 0.00009 0.00094 -0.00122 -0.00026 -0.00202 D24 0.00346 0.00009 -0.00003 -0.00470 -0.00475 -0.00128 D25 -3.13781 -0.00006 0.00027 -0.01424 -0.01399 3.13139 D26 -3.11509 -0.00019 0.00029 -0.01105 -0.01076 -3.12585 D27 0.03497 -0.00048 0.00013 -0.02321 -0.02309 0.01188 D28 -0.00759 0.00001 0.00017 -0.00086 -0.00068 -0.00827 D29 -3.14072 -0.00028 0.00000 -0.01301 -0.01300 3.12947 Item Value Threshold Converged? Maximum Force 0.002520 0.000450 NO RMS Force 0.000713 0.000300 NO Maximum Displacement 0.158998 0.001800 NO RMS Displacement 0.041248 0.001200 NO Predicted change in Energy=-1.514098D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.128053 0.657973 -0.277722 2 6 0 -1.600194 0.922327 -0.198079 3 1 0 -3.324092 0.037780 -1.148748 4 1 0 -3.437949 0.106869 0.602476 5 1 0 -1.070885 -0.020807 -0.274553 6 1 0 -1.308161 1.534382 -1.047870 7 6 0 -3.906518 1.944995 -0.392501 8 6 0 -4.752006 2.397252 0.510639 9 1 0 -3.737866 2.505643 -1.297053 10 1 0 -5.286481 3.318502 0.377031 11 1 0 -4.949963 1.858057 1.419181 12 6 0 -1.232848 1.617231 1.088775 13 6 0 -0.451997 1.102687 2.016450 14 1 0 -1.672510 2.587322 1.234024 15 1 0 -0.229213 1.629532 2.924700 16 1 0 -0.004984 0.130858 1.908520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552604 0.000000 3 H 1.087086 2.158245 0.000000 4 H 1.083744 2.164072 1.756281 0.000000 5 H 2.166262 1.084214 2.417559 2.527543 0.000000 6 H 2.161764 1.087216 2.512762 3.049169 1.752979 7 C 1.508512 2.530371 2.132744 2.142019 3.452406 8 C 2.506757 3.551282 3.218635 2.642165 4.473722 9 H 2.196541 2.878241 2.506701 3.074456 3.813298 10 H 3.487970 4.434086 4.116079 3.712477 5.417269 11 H 2.763882 3.835633 3.542757 2.453539 4.630995 12 C 2.525726 1.507922 3.445936 2.716644 2.137303 13 C 3.552784 2.501005 4.404706 3.450636 2.625634 14 H 2.850679 2.197353 3.860763 3.109385 3.072474 15 H 4.427494 3.483027 5.357698 4.243491 3.696925 16 H 3.848515 2.758420 4.513538 3.673088 2.434123 6 7 8 9 10 6 H 0.000000 7 C 2.711009 0.000000 8 C 3.877313 1.317212 0.000000 9 H 2.628479 1.077489 2.075567 0.000000 10 H 4.586988 2.093561 1.073413 2.421055 0.000000 11 H 4.410649 2.092493 1.074880 3.044088 1.825437 12 C 2.139576 3.074105 3.650636 3.571634 4.453408 13 C 3.210831 4.294909 4.736396 4.872835 5.565049 14 H 2.539385 2.837069 3.169022 3.267831 3.785478 15 H 4.117583 4.962450 5.183892 5.558904 5.909246 16 H 3.522555 4.879319 5.442869 5.463488 6.356158 11 12 13 14 15 11 H 0.000000 12 C 3.739534 0.000000 13 C 4.599894 1.317218 0.000000 14 H 3.362709 1.074932 2.075087 0.000000 15 H 4.960272 2.092380 1.073367 2.420507 0.000000 16 H 5.260750 2.094979 1.075137 3.044635 1.824534 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.651205 0.920232 -0.494352 2 6 0 0.698734 0.975819 0.270601 3 1 0 -1.002123 1.937944 -0.645597 4 1 0 -0.487634 0.474088 -1.468365 5 1 0 1.364431 1.669016 -0.231241 6 1 0 0.516126 1.359635 1.271289 7 6 0 -1.689632 0.140067 0.272863 8 6 0 -2.230508 -0.991830 -0.128772 9 1 0 -1.991881 0.575304 1.211051 10 1 0 -2.971848 -1.504990 0.453721 11 1 0 -1.958198 -1.447694 -1.063332 12 6 0 1.337862 -0.387669 0.349626 13 6 0 2.496426 -0.699770 -0.193871 14 1 0 0.771943 -1.135540 0.874890 15 1 0 2.906242 -1.689329 -0.123578 16 1 0 3.082879 0.020467 -0.735398 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8182693 1.9796788 1.6906022 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.1603607669 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.692578184 A.U. after 11 cycles Convg = 0.2174D-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 0.000653552 0.000065519 -0.000222099 2 6 -0.000372458 -0.000317332 0.000221045 3 1 -0.000624421 0.000505335 0.000260721 4 1 -0.000091666 0.000091178 -0.000228359 5 1 0.000445818 0.000148460 0.000276156 6 1 0.000237805 -0.000087596 0.000367911 7 6 -0.002725903 -0.000781025 -0.000466323 8 6 0.000316696 -0.000490474 -0.000654207 9 1 0.000287463 0.000405718 0.000599016 10 1 0.000322045 0.000216642 0.000048529 11 1 0.000142594 0.000234298 -0.000210519 12 6 0.001922777 -0.000546494 0.000688100 13 6 -0.000842005 0.000177339 -0.000690351 14 1 0.000180196 -0.000073548 0.000111808 15 1 -0.000042598 0.000075997 0.000067246 16 1 0.000190106 0.000375982 -0.000168675 ------------------------------------------------------------------- Cartesian Forces: Max 0.002725903 RMS 0.000610804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002134159 RMS 0.000561650 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 DE= -8.30D-05 DEPred=-1.51D-04 R= 5.48D-01 SS= 1.41D+00 RLast= 2.32D-01 DXNew= 1.4687D+00 6.9469D-01 Trust test= 5.48D-01 RLast= 2.32D-01 DXMaxT set to 8.73D-01 ITU= 1 1 1 -1 -1 1 1 1 0 Eigenvalues --- 0.00204 0.00258 0.00400 0.01379 0.01615 Eigenvalues --- 0.02669 0.02762 0.02787 0.02871 0.04152 Eigenvalues --- 0.04659 0.05389 0.05473 0.08985 0.09602 Eigenvalues --- 0.12540 0.12736 0.14763 0.15798 0.16001 Eigenvalues --- 0.16006 0.16072 0.16236 0.18888 0.21719 Eigenvalues --- 0.22219 0.26123 0.28927 0.29708 0.36511 Eigenvalues --- 0.37109 0.37147 0.37206 0.37230 0.37231 Eigenvalues --- 0.37239 0.37248 0.37300 0.37408 0.53848 Eigenvalues --- 0.55522 0.88765 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 RFO step: Lambda=-3.23038946D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.70081 0.29919 Iteration 1 RMS(Cart)= 0.03655322 RMS(Int)= 0.00063248 Iteration 2 RMS(Cart)= 0.00081198 RMS(Int)= 0.00000899 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000898 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93400 0.00169 0.00232 0.00060 0.00292 2.93692 R2 2.05429 -0.00038 -0.00025 -0.00026 -0.00050 2.05379 R3 2.04798 -0.00021 -0.00056 0.00043 -0.00013 2.04785 R4 2.85067 0.00055 -0.00057 0.00250 0.00193 2.85260 R5 2.04887 0.00007 -0.00065 0.00110 0.00045 2.04931 R6 2.05454 -0.00027 -0.00021 -0.00022 -0.00042 2.05412 R7 2.84956 0.00035 -0.00057 0.00108 0.00051 2.85007 R8 2.48917 -0.00107 -0.00109 0.00041 -0.00068 2.48849 R9 2.03616 -0.00025 -0.00034 -0.00018 -0.00052 2.03564 R10 2.02846 0.00002 0.00010 -0.00022 -0.00012 2.02834 R11 2.03123 -0.00032 -0.00055 0.00050 -0.00005 2.03118 R12 2.48918 -0.00122 -0.00110 0.00021 -0.00089 2.48830 R13 2.03133 -0.00012 -0.00027 -0.00014 -0.00040 2.03092 R14 2.02837 0.00009 0.00004 0.00005 0.00010 2.02847 R15 2.03171 -0.00024 -0.00045 0.00023 -0.00023 2.03149 A1 1.89199 -0.00004 0.00393 -0.00504 -0.00111 1.89088 A2 1.90320 -0.00038 -0.00016 0.00058 0.00043 1.90363 A3 1.94600 0.00183 0.00108 0.00277 0.00384 1.94984 A4 1.88502 0.00017 0.00017 -0.00043 -0.00024 1.88478 A5 1.90998 -0.00114 -0.00474 0.00336 -0.00137 1.90861 A6 1.92633 -0.00048 -0.00025 -0.00141 -0.00166 1.92467 A7 1.90571 -0.00011 0.00395 -0.00355 0.00041 1.90612 A8 1.89661 -0.00048 -0.00045 0.00049 0.00005 1.89666 A9 1.94118 0.00213 -0.00203 0.00869 0.00666 1.94783 A10 1.87910 0.00021 -0.00022 0.00004 -0.00018 1.87891 A11 1.91998 -0.00107 -0.00078 -0.00282 -0.00361 1.91637 A12 1.92002 -0.00073 -0.00039 -0.00310 -0.00349 1.91652 A13 2.17974 0.00049 0.00040 -0.00164 -0.00128 2.17846 A14 2.01200 0.00005 0.00130 -0.00039 0.00088 2.01289 A15 2.09141 -0.00053 -0.00170 0.00212 0.00039 2.09180 A16 2.12814 -0.00018 -0.00116 0.00159 0.00042 2.12856 A17 2.12412 0.00011 -0.00033 -0.00048 -0.00082 2.12331 A18 2.03089 0.00008 0.00150 -0.00107 0.00043 2.03132 A19 2.17173 0.00019 0.00078 -0.00243 -0.00165 2.17009 A20 2.01702 0.00008 0.00037 0.00044 0.00081 2.01783 A21 2.09420 -0.00027 -0.00122 0.00205 0.00083 2.09503 A22 2.12614 -0.00006 -0.00052 0.00053 0.00001 2.12615 A23 2.12806 0.00000 -0.00130 0.00117 -0.00012 2.12794 A24 2.02898 0.00006 0.00181 -0.00170 0.00011 2.02909 D1 -0.88356 -0.00003 -0.00421 -0.01704 -0.02124 -0.90479 D2 1.16154 -0.00011 -0.00251 -0.01869 -0.02120 1.14034 D3 -3.00560 0.00001 -0.00455 -0.01675 -0.02131 -3.02691 D4 1.16462 -0.00006 -0.00186 -0.02006 -0.02192 1.14271 D5 -3.07346 -0.00014 -0.00016 -0.02171 -0.02188 -3.09534 D6 -0.95742 -0.00002 -0.00221 -0.01977 -0.02199 -0.97941 D7 -2.98711 0.00028 -0.00157 -0.01963 -0.02119 -3.00830 D8 -0.94201 0.00019 0.00013 -0.02128 -0.02115 -0.96316 D9 1.17403 0.00032 -0.00192 -0.01934 -0.02126 1.15277 D10 -2.01562 0.00009 -0.02374 -0.01112 -0.03486 -2.05048 D11 1.13383 -0.00035 -0.02769 -0.02422 -0.05191 1.08192 D12 2.17460 -0.00027 -0.02620 -0.00879 -0.03501 2.13959 D13 -0.95914 -0.00072 -0.03015 -0.02190 -0.05205 -1.01120 D14 0.10244 0.00051 -0.02338 -0.00949 -0.03287 0.06957 D15 -3.03130 0.00007 -0.02733 -0.02259 -0.04991 -3.08121 D16 2.04093 0.00022 -0.00692 0.05448 0.04756 2.08849 D17 -1.07761 0.00018 -0.00400 0.05172 0.04772 -1.02989 D18 -0.07277 -0.00033 -0.01004 0.05512 0.04509 -0.02768 D19 3.09188 -0.00036 -0.00711 0.05236 0.04525 3.13712 D20 -2.13996 0.00052 -0.00906 0.05869 0.04962 -2.09034 D21 1.02468 0.00048 -0.00613 0.05593 0.04978 1.07446 D22 -3.13469 -0.00055 -0.00269 -0.01212 -0.01482 3.13368 D23 -0.00202 -0.00012 0.00008 -0.00508 -0.00501 -0.00703 D24 -0.00128 -0.00009 0.00142 0.00152 0.00295 0.00166 D25 3.13139 0.00034 0.00419 0.00857 0.01276 -3.13904 D26 -3.12585 0.00001 0.00322 -0.00270 0.00052 -3.12534 D27 0.01188 0.00031 0.00691 -0.00114 0.00577 0.01765 D28 -0.00827 0.00005 0.00020 0.00015 0.00035 -0.00792 D29 3.12947 0.00035 0.00389 0.00172 0.00561 3.13507 Item Value Threshold Converged? Maximum Force 0.002134 0.000450 NO RMS Force 0.000562 0.000300 NO Maximum Displacement 0.121585 0.001800 NO RMS Displacement 0.036614 0.001200 NO Predicted change in Energy=-6.190241D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.138181 0.661698 -0.277208 2 6 0 -1.605910 0.904794 -0.185385 3 1 0 -3.335626 0.051381 -1.154536 4 1 0 -3.461652 0.107257 0.595897 5 1 0 -1.089420 -0.046932 -0.244428 6 1 0 -1.296414 1.501372 -1.039701 7 6 0 -3.903822 1.958018 -0.386932 8 6 0 -4.777984 2.392063 0.497120 9 1 0 -3.687216 2.548601 -1.261397 10 1 0 -5.292035 3.326531 0.376270 11 1 0 -5.014303 1.827676 1.380822 12 6 0 -1.231373 1.610832 1.093631 13 6 0 -0.422573 1.114573 2.006537 14 1 0 -1.689886 2.570847 1.245799 15 1 0 -0.194891 1.646828 2.910470 16 1 0 0.047565 0.155067 1.888311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554149 0.000000 3 H 1.086819 2.158584 0.000000 4 H 1.083675 2.165697 1.755853 0.000000 5 H 2.168099 1.084450 2.425573 2.521390 0.000000 6 H 2.162997 1.086991 2.504805 3.050737 1.752870 7 C 1.509533 2.535803 2.132446 2.141677 3.458467 8 C 2.506531 3.569290 3.207359 2.638716 4.483759 9 H 2.197833 2.862121 2.524112 3.075806 3.810455 10 H 3.488188 4.446097 4.110657 3.709752 5.424711 11 H 2.761957 3.862882 3.521537 2.446769 4.643308 12 C 2.532976 1.508194 3.451669 2.735438 2.135119 13 C 3.577026 2.499763 4.428164 3.498655 2.619279 14 H 2.839359 2.197970 3.849387 3.103354 3.071499 15 H 4.449127 3.482228 5.379028 4.289435 3.690852 16 H 3.885245 2.756136 4.551445 3.739950 2.425307 6 7 8 9 10 6 H 0.000000 7 C 2.726391 0.000000 8 C 3.908514 1.316853 0.000000 9 H 2.619499 1.077217 2.075249 0.000000 10 H 4.615319 2.093428 1.073352 2.421274 0.000000 11 H 4.448383 2.091677 1.074852 3.043388 1.825603 12 C 2.137129 3.074831 3.680298 3.529410 4.466229 13 C 3.192614 4.308037 4.783296 4.836706 5.591260 14 H 2.553842 2.818312 3.182583 3.205597 3.781880 15 H 4.103458 4.972511 5.233009 5.514890 5.935019 16 H 3.491715 4.903144 5.497771 5.440428 6.391853 11 12 13 14 15 11 H 0.000000 12 C 3.800008 0.000000 13 C 4.688712 1.316749 0.000000 14 H 3.409147 1.074718 2.074979 0.000000 15 H 5.059572 2.092008 1.073420 2.420734 0.000000 16 H 5.355155 2.094386 1.075016 3.044266 1.824540 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.659843 0.924362 -0.480037 2 6 0 0.706920 0.969411 0.258414 3 1 0 -1.014242 1.944024 -0.606002 4 1 0 -0.516160 0.495892 -1.464984 5 1 0 1.368852 1.656178 -0.257559 6 1 0 0.547765 1.356095 1.261756 7 6 0 -1.685654 0.129889 0.291464 8 6 0 -2.260373 -0.974155 -0.138520 9 1 0 -1.934846 0.520385 1.263993 10 1 0 -2.980422 -1.507191 0.452653 11 1 0 -2.031667 -1.390548 -1.102687 12 6 0 1.343634 -0.395818 0.331858 13 6 0 2.514690 -0.698169 -0.188756 14 1 0 0.765628 -1.151768 0.831327 15 1 0 2.923618 -1.688604 -0.125147 16 1 0 3.115236 0.032415 -0.699885 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9004652 1.9545144 1.6745232 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.8867783479 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.692630440 A.U. after 11 cycles Convg = 0.2168D-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 0.000892485 0.000269026 -0.000115069 2 6 -0.000620592 0.000066933 0.000062170 3 1 -0.000398831 0.000206645 0.000108799 4 1 -0.000144356 0.000026544 -0.000146905 5 1 0.000130108 0.000216635 -0.000116384 6 1 0.000027769 -0.000010249 -0.000075833 7 6 -0.000528615 -0.000475053 0.000296484 8 6 0.000481847 -0.000158770 -0.000104383 9 1 -0.000224088 0.000075092 0.000020016 10 1 -0.000094872 -0.000021096 -0.000194193 11 1 -0.000066267 0.000224045 -0.000234977 12 6 0.000654214 -0.001129130 0.000592820 13 6 -0.000188561 0.000375746 -0.000268705 14 1 0.000118857 0.000108204 0.000129321 15 1 0.000081880 0.000101323 -0.000013689 16 1 -0.000120977 0.000124104 0.000060530 ------------------------------------------------------------------- Cartesian Forces: Max 0.001129130 RMS 0.000325564 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000866258 RMS 0.000286642 Search for a local minimum. Step number 10 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 DE= -5.23D-05 DEPred=-6.19D-05 R= 8.44D-01 SS= 1.41D+00 RLast= 1.72D-01 DXNew= 1.4687D+00 5.1715D-01 Trust test= 8.44D-01 RLast= 1.72D-01 DXMaxT set to 8.73D-01 ITU= 1 1 1 1 -1 -1 1 1 1 0 Eigenvalues --- 0.00207 0.00255 0.00434 0.01468 0.01682 Eigenvalues --- 0.02668 0.02760 0.02777 0.03123 0.04112 Eigenvalues --- 0.04616 0.05367 0.05432 0.09206 0.09699 Eigenvalues --- 0.12658 0.13016 0.14576 0.15954 0.16005 Eigenvalues --- 0.16007 0.16068 0.16298 0.19775 0.21665 Eigenvalues --- 0.22233 0.25970 0.28967 0.29815 0.36552 Eigenvalues --- 0.37145 0.37198 0.37213 0.37230 0.37232 Eigenvalues --- 0.37241 0.37287 0.37326 0.37393 0.53797 Eigenvalues --- 0.54989 0.80291 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 RFO step: Lambda=-9.22476259D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.83164 0.12663 0.04173 Iteration 1 RMS(Cart)= 0.00886384 RMS(Int)= 0.00002198 Iteration 2 RMS(Cart)= 0.00003235 RMS(Int)= 0.00000112 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000112 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93692 0.00008 -0.00017 -0.00124 -0.00141 2.93550 R2 2.05379 -0.00013 0.00005 -0.00029 -0.00024 2.05355 R3 2.04785 -0.00009 -0.00006 0.00000 -0.00005 2.04780 R4 2.85260 -0.00007 -0.00040 -0.00106 -0.00147 2.85114 R5 2.04931 -0.00012 -0.00017 0.00004 -0.00012 2.04919 R6 2.05412 0.00006 0.00004 0.00021 0.00025 2.05437 R7 2.85007 0.00036 -0.00017 -0.00081 -0.00098 2.84909 R8 2.48849 -0.00056 -0.00004 -0.00045 -0.00049 2.48800 R9 2.03564 -0.00002 0.00004 0.00015 0.00019 2.03584 R10 2.02834 0.00005 0.00003 0.00006 0.00009 2.02843 R11 2.03118 -0.00030 -0.00007 -0.00016 -0.00023 2.03094 R12 2.48830 -0.00052 0.00000 -0.00039 -0.00040 2.48790 R13 2.03092 0.00006 0.00003 0.00040 0.00044 2.03136 R14 2.02847 0.00006 -0.00001 0.00018 0.00017 2.02863 R15 2.03149 -0.00017 -0.00002 -0.00015 -0.00018 2.03131 A1 1.89088 0.00011 0.00074 0.00057 0.00131 1.89219 A2 1.90363 -0.00017 -0.00009 0.00168 0.00159 1.90522 A3 1.94984 0.00087 -0.00050 0.00095 0.00045 1.95030 A4 1.88478 0.00003 0.00006 -0.00137 -0.00131 1.88347 A5 1.90861 -0.00071 -0.00043 -0.00157 -0.00200 1.90660 A6 1.92467 -0.00015 0.00024 -0.00033 -0.00008 1.92458 A7 1.90612 -0.00006 0.00048 0.00060 0.00108 1.90720 A8 1.89666 -0.00030 -0.00007 -0.00019 -0.00026 1.89641 A9 1.94783 0.00085 -0.00140 0.00199 0.00058 1.94842 A10 1.87891 0.00002 0.00000 -0.00169 -0.00169 1.87722 A11 1.91637 -0.00044 0.00050 0.00072 0.00122 1.91759 A12 1.91652 -0.00009 0.00053 -0.00156 -0.00102 1.91550 A13 2.17846 0.00067 0.00027 0.00076 0.00103 2.17949 A14 2.01289 -0.00013 0.00003 -0.00021 -0.00017 2.01272 A15 2.09180 -0.00055 -0.00030 -0.00053 -0.00083 2.09097 A16 2.12856 -0.00025 -0.00023 -0.00019 -0.00042 2.12814 A17 2.12331 0.00026 0.00009 0.00137 0.00146 2.12476 A18 2.03132 -0.00001 0.00014 -0.00118 -0.00104 2.03027 A19 2.17009 0.00060 0.00039 0.00161 0.00199 2.17208 A20 2.01783 -0.00012 -0.00009 -0.00104 -0.00113 2.01671 A21 2.09503 -0.00048 -0.00031 -0.00047 -0.00078 2.09425 A22 2.12615 -0.00005 -0.00007 0.00040 0.00032 2.12648 A23 2.12794 0.00004 -0.00016 0.00078 0.00062 2.12856 A24 2.02909 0.00001 0.00023 -0.00118 -0.00095 2.02814 D1 -0.90479 0.00007 0.00299 0.00782 0.01081 -0.89399 D2 1.14034 -0.00011 0.00322 0.00602 0.00924 1.14958 D3 -3.02691 0.00012 0.00295 0.00521 0.00816 -3.01875 D4 1.14271 0.00008 0.00343 0.00743 0.01086 1.15357 D5 -3.09534 -0.00010 0.00366 0.00563 0.00929 -3.08605 D6 -0.97941 0.00012 0.00339 0.00482 0.00821 -0.97119 D7 -3.00830 0.00034 0.00335 0.00881 0.01215 -2.99614 D8 -0.96316 0.00017 0.00358 0.00701 0.01058 -0.95258 D9 1.15277 0.00039 0.00331 0.00620 0.00951 1.16228 D10 -2.05048 -0.00005 0.00256 -0.00673 -0.00417 -2.05465 D11 1.08192 0.00005 0.00488 -0.00372 0.00116 1.08308 D12 2.13959 -0.00027 0.00224 -0.00701 -0.00477 2.13482 D13 -1.01120 -0.00016 0.00456 -0.00400 0.00056 -1.01064 D14 0.06957 0.00022 0.00227 -0.00417 -0.00190 0.06768 D15 -3.08121 0.00032 0.00459 -0.00116 0.00343 -3.07778 D16 2.08849 0.00011 -0.00897 0.01613 0.00716 2.09565 D17 -1.02989 -0.00003 -0.00859 0.01117 0.00257 -1.02732 D18 -0.02768 -0.00007 -0.00899 0.01357 0.00458 -0.02310 D19 3.13712 -0.00021 -0.00861 0.00861 -0.00001 3.13712 D20 -2.09034 0.00022 -0.00962 0.01615 0.00653 -2.08381 D21 1.07446 0.00008 -0.00924 0.01118 0.00194 1.07641 D22 3.13368 0.00021 0.00212 0.00477 0.00689 3.14057 D23 -0.00703 0.00000 0.00085 0.00073 0.00158 -0.00545 D24 0.00166 0.00010 -0.00030 0.00163 0.00133 0.00300 D25 -3.13904 -0.00011 -0.00156 -0.00241 -0.00398 3.14017 D26 -3.12534 -0.00017 0.00036 -0.00555 -0.00519 -3.13053 D27 0.01765 -0.00013 -0.00001 -0.00296 -0.00297 0.01468 D28 -0.00792 -0.00002 -0.00003 -0.00039 -0.00042 -0.00834 D29 3.13507 0.00002 -0.00040 0.00220 0.00180 3.13687 Item Value Threshold Converged? Maximum Force 0.000866 0.000450 NO RMS Force 0.000287 0.000300 YES Maximum Displacement 0.027423 0.001800 NO RMS Displacement 0.008853 0.001200 NO Predicted change in Energy=-1.198042D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.138735 0.663354 -0.273094 2 6 0 -1.607214 0.906694 -0.182044 3 1 0 -3.337540 0.050731 -1.148349 4 1 0 -3.463750 0.111357 0.600950 5 1 0 -1.089167 -0.043557 -0.249420 6 1 0 -1.299582 1.508978 -1.033192 7 6 0 -3.904544 1.958205 -0.388171 8 6 0 -4.782360 2.394349 0.490825 9 1 0 -3.688751 2.544698 -1.265712 10 1 0 -5.300507 3.325507 0.361758 11 1 0 -5.022194 1.834172 1.376106 12 6 0 -1.230659 1.605880 1.099530 13 6 0 -0.414444 1.110634 2.006061 14 1 0 -1.691756 2.563942 1.257714 15 1 0 -0.182827 1.641461 2.909938 16 1 0 0.060310 0.154199 1.882369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553402 0.000000 3 H 1.086692 2.158806 0.000000 4 H 1.083647 2.166186 1.754894 0.000000 5 H 2.168182 1.084384 2.423252 2.527009 0.000000 6 H 2.162247 1.087124 2.508589 3.050802 1.751839 7 C 1.508757 2.534934 2.130216 2.140914 3.457261 8 C 2.506276 3.570353 3.204206 2.638734 4.486761 9 H 2.197104 2.861851 2.521308 3.075094 3.806541 10 H 3.487601 4.448235 4.105828 3.709671 5.427663 11 H 2.763711 3.866540 3.520169 2.449022 4.651548 12 C 2.532431 1.507676 3.451144 2.732924 2.135492 13 C 3.579996 2.500419 4.429242 3.503021 2.621946 14 H 2.837139 2.196935 3.848892 3.096203 3.071419 15 H 4.452615 3.482687 5.380737 4.293844 3.693545 16 H 3.890906 2.758385 4.554267 3.750049 2.430006 6 7 8 9 10 6 H 0.000000 7 C 2.720971 0.000000 8 C 3.903364 1.316593 0.000000 9 H 2.614366 1.077320 2.074610 0.000000 10 H 4.610105 2.092994 1.073402 2.419934 0.000000 11 H 4.446157 2.092176 1.074729 3.043373 1.824950 12 C 2.136034 3.080105 3.688737 3.538073 4.479407 13 C 3.190487 4.316425 4.798182 4.845836 5.610972 14 H 2.552450 2.823524 3.188842 3.218080 3.795498 15 H 4.100362 4.982873 5.251156 5.526608 5.959856 16 H 3.490735 4.912216 5.514174 5.447969 6.411538 11 12 13 14 15 11 H 0.000000 12 C 3.808457 0.000000 13 C 4.706560 1.316539 0.000000 14 H 3.411510 1.074949 2.074524 0.000000 15 H 5.080280 2.092079 1.073507 2.420264 0.000000 16 H 5.376845 2.094473 1.074923 3.044140 1.823996 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.659413 0.920447 -0.480606 2 6 0 0.705855 0.965588 0.259032 3 1 0 -1.013715 1.939607 -0.609767 4 1 0 -0.516696 0.489915 -1.464762 5 1 0 1.366214 1.658598 -0.250430 6 1 0 0.544191 1.345747 1.264608 7 6 0 -1.687450 0.130760 0.291329 8 6 0 -2.267463 -0.970944 -0.136748 9 1 0 -1.938193 0.525579 1.261825 10 1 0 -2.993791 -1.496436 0.453589 11 1 0 -2.041694 -1.391272 -1.099761 12 6 0 1.346834 -0.397377 0.326563 13 6 0 2.522447 -0.693774 -0.186621 14 1 0 0.768764 -1.157613 0.819908 15 1 0 2.935215 -1.682688 -0.122675 16 1 0 3.124850 0.040357 -0.690229 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9445092 1.9456544 1.6696493 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.8412134244 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.692646826 A.U. after 10 cycles Convg = 0.3068D-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 0.000641882 -0.000008771 -0.000056554 2 6 -0.000358561 -0.000151558 -0.000246941 3 1 -0.000221177 0.000110286 -0.000033258 4 1 -0.000004392 0.000018230 -0.000042054 5 1 0.000112655 0.000107498 0.000091582 6 1 -0.000029411 0.000004852 -0.000041069 7 6 -0.000731152 -0.000243348 -0.000055114 8 6 -0.000074088 -0.000007086 -0.000057912 9 1 -0.000100939 0.000092466 0.000130554 10 1 0.000089760 0.000080364 -0.000100680 11 1 0.000104970 0.000118576 -0.000137874 12 6 0.000635482 -0.000444906 0.000549198 13 6 0.000098253 0.000236440 -0.000106680 14 1 0.000075712 -0.000012969 0.000155002 15 1 -0.000103489 0.000073084 -0.000024858 16 1 -0.000135505 0.000026841 -0.000023342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000731152 RMS 0.000227492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000791450 RMS 0.000233116 Search for a local minimum. Step number 11 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 DE= -1.64D-05 DEPred=-1.20D-05 R= 1.37D+00 SS= 1.41D+00 RLast= 3.49D-02 DXNew= 1.4687D+00 1.0459D-01 Trust test= 1.37D+00 RLast= 3.49D-02 DXMaxT set to 8.73D-01 ITU= 1 1 1 1 1 -1 -1 1 1 1 0 Eigenvalues --- 0.00203 0.00249 0.00354 0.01515 0.01715 Eigenvalues --- 0.02642 0.02773 0.02888 0.03488 0.04083 Eigenvalues --- 0.04639 0.05338 0.05400 0.09152 0.09486 Eigenvalues --- 0.12633 0.13011 0.14637 0.15878 0.16000 Eigenvalues --- 0.16025 0.16071 0.16268 0.19121 0.21204 Eigenvalues --- 0.22256 0.24596 0.29310 0.29809 0.36600 Eigenvalues --- 0.37086 0.37150 0.37211 0.37230 0.37231 Eigenvalues --- 0.37235 0.37277 0.37379 0.37469 0.53473 Eigenvalues --- 0.55162 0.63794 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 RFO step: Lambda=-6.27832313D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.67455 -0.58484 -0.06897 -0.02074 Iteration 1 RMS(Cart)= 0.01403732 RMS(Int)= 0.00008016 Iteration 2 RMS(Cart)= 0.00010429 RMS(Int)= 0.00000190 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000190 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93550 0.00029 -0.00085 -0.00088 -0.00173 2.93378 R2 2.05355 0.00001 -0.00019 0.00009 -0.00010 2.05345 R3 2.04780 -0.00004 -0.00001 -0.00010 -0.00011 2.04769 R4 2.85114 0.00041 -0.00078 0.00034 -0.00044 2.85070 R5 2.04919 -0.00005 0.00000 -0.00016 -0.00016 2.04903 R6 2.05437 0.00003 0.00015 0.00022 0.00036 2.05473 R7 2.84909 0.00055 -0.00057 0.00036 -0.00021 2.84888 R8 2.48800 -0.00021 -0.00032 0.00031 -0.00001 2.48799 R9 2.03584 -0.00008 0.00011 -0.00003 0.00008 2.03592 R10 2.02843 0.00004 0.00005 0.00012 0.00016 2.02860 R11 2.03094 -0.00020 -0.00012 -0.00026 -0.00039 2.03056 R12 2.48790 -0.00032 -0.00027 0.00006 -0.00021 2.48769 R13 2.03136 -0.00002 0.00028 0.00018 0.00046 2.03181 R14 2.02863 -0.00001 0.00012 -0.00003 0.00009 2.02873 R15 2.03131 -0.00008 -0.00011 -0.00007 -0.00018 2.03113 A1 1.89219 -0.00001 0.00051 0.00070 0.00121 1.89340 A2 1.90522 -0.00026 0.00112 0.00014 0.00126 1.90647 A3 1.95030 0.00079 0.00058 0.00052 0.00109 1.95139 A4 1.88347 0.00009 -0.00092 -0.00032 -0.00124 1.88223 A5 1.90660 -0.00052 -0.00115 -0.00135 -0.00249 1.90411 A6 1.92458 -0.00011 -0.00019 0.00030 0.00010 1.92469 A7 1.90720 -0.00004 0.00049 0.00100 0.00149 1.90868 A8 1.89641 -0.00028 -0.00014 -0.00038 -0.00051 1.89589 A9 1.94842 0.00073 0.00113 0.00018 0.00131 1.94973 A10 1.87722 0.00009 -0.00114 -0.00033 -0.00147 1.87575 A11 1.91759 -0.00045 0.00055 -0.00024 0.00031 1.91790 A12 1.91550 -0.00007 -0.00098 -0.00025 -0.00122 1.91428 A13 2.17949 0.00055 0.00055 0.00133 0.00188 2.18137 A14 2.01272 -0.00010 -0.00013 -0.00009 -0.00022 2.01249 A15 2.09097 -0.00045 -0.00041 -0.00125 -0.00167 2.08931 A16 2.12814 -0.00018 -0.00017 -0.00057 -0.00074 2.12741 A17 2.12476 0.00007 0.00093 0.00034 0.00127 2.12604 A18 2.03027 0.00011 -0.00077 0.00024 -0.00053 2.02974 A19 2.17208 0.00029 0.00114 0.00109 0.00223 2.17430 A20 2.01671 0.00003 -0.00071 -0.00038 -0.00109 2.01561 A21 2.09425 -0.00032 -0.00037 -0.00076 -0.00113 2.09312 A22 2.12648 -0.00011 0.00026 -0.00045 -0.00020 2.12627 A23 2.12856 -0.00002 0.00050 0.00004 0.00054 2.12910 A24 2.02814 0.00014 -0.00076 0.00043 -0.00033 2.02781 D1 -0.89399 0.00002 0.00568 0.00965 0.01533 -0.87866 D2 1.14958 -0.00005 0.00450 0.00960 0.01410 1.16368 D3 -3.01875 0.00014 0.00391 0.00915 0.01306 -3.00569 D4 1.15357 -0.00002 0.00549 0.00974 0.01523 1.16880 D5 -3.08605 -0.00009 0.00432 0.00968 0.01400 -3.07205 D6 -0.97119 0.00010 0.00372 0.00924 0.01296 -0.95824 D7 -2.99614 0.00019 0.00641 0.01054 0.01695 -2.97919 D8 -0.95258 0.00011 0.00523 0.01049 0.01573 -0.93685 D9 1.16228 0.00031 0.00464 0.01004 0.01468 1.17696 D10 -2.05465 0.00005 -0.00429 0.00957 0.00527 -2.04938 D11 1.08308 0.00000 -0.00195 0.00487 0.00292 1.08599 D12 2.13482 -0.00010 -0.00454 0.00926 0.00472 2.13954 D13 -1.01064 -0.00014 -0.00220 0.00456 0.00237 -1.00827 D14 0.06768 0.00018 -0.00261 0.01030 0.00769 0.07537 D15 -3.07778 0.00013 -0.00027 0.00560 0.00533 -3.07245 D16 2.09565 0.00004 0.00958 0.00520 0.01478 2.11043 D17 -1.02732 0.00002 0.00629 0.00850 0.01479 -1.01253 D18 -0.02310 -0.00008 0.00783 0.00398 0.01181 -0.01129 D19 3.13712 -0.00010 0.00455 0.00728 0.01183 -3.13424 D20 -2.08381 0.00012 0.00948 0.00468 0.01416 -2.06965 D21 1.07641 0.00010 0.00620 0.00797 0.01417 1.09058 D22 3.14057 -0.00007 0.00350 -0.00504 -0.00153 3.13903 D23 -0.00545 0.00003 0.00061 0.00082 0.00143 -0.00402 D24 0.00300 -0.00002 0.00107 -0.00015 0.00092 0.00391 D25 3.14017 0.00008 -0.00183 0.00571 0.00388 -3.13913 D26 -3.13053 0.00002 -0.00368 0.00378 0.00010 -3.13043 D27 0.01468 -0.00008 -0.00197 -0.00216 -0.00412 0.01056 D28 -0.00834 0.00005 -0.00026 0.00035 0.00008 -0.00825 D29 3.13687 -0.00006 0.00145 -0.00558 -0.00414 3.13274 Item Value Threshold Converged? Maximum Force 0.000791 0.000450 NO RMS Force 0.000233 0.000300 YES Maximum Displacement 0.045144 0.001800 NO RMS Displacement 0.014029 0.001200 NO Predicted change in Energy=-9.926715D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.140088 0.663398 -0.269620 2 6 0 -1.610000 0.909453 -0.177380 3 1 0 -3.337843 0.046531 -1.142059 4 1 0 -3.466819 0.114826 0.605871 5 1 0 -1.088272 -0.037898 -0.255072 6 1 0 -1.304892 1.520522 -1.023405 7 6 0 -3.908917 1.955318 -0.394086 8 6 0 -4.785629 2.399397 0.482029 9 1 0 -3.694999 2.535376 -1.276402 10 1 0 -5.303830 3.329390 0.344351 11 1 0 -5.022980 1.849772 1.374317 12 6 0 -1.232555 1.598786 1.109127 13 6 0 -0.402048 1.107127 2.004400 14 1 0 -1.706639 2.548275 1.281604 15 1 0 -0.171952 1.632473 2.911918 16 1 0 0.083744 0.157859 1.869680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552489 0.000000 3 H 1.086638 2.158861 0.000000 4 H 1.083590 2.166262 1.754012 0.000000 5 H 2.168404 1.084302 2.419596 2.534173 0.000000 6 H 2.161203 1.087315 2.513885 3.050319 1.750980 7 C 1.508524 2.534918 2.128158 2.140741 3.456627 8 C 2.507284 3.569226 3.204641 2.640807 4.489340 9 H 2.196779 2.863337 2.517928 3.074749 3.802615 10 H 3.488016 4.446648 4.105080 3.711660 5.428523 11 H 2.766820 3.865281 3.524700 2.454014 4.658340 12 C 2.532702 1.507563 3.451025 2.728981 2.135554 13 C 3.586771 2.501677 4.432150 3.511889 2.624347 14 H 2.830872 2.196295 3.846257 3.078396 3.071163 15 H 4.457704 3.483461 5.382640 4.298518 3.695891 16 H 3.901957 2.761180 4.559630 3.769026 2.434443 6 7 8 9 10 6 H 0.000000 7 C 2.714044 0.000000 8 C 3.892850 1.316590 0.000000 9 H 2.608936 1.077363 2.073654 0.000000 10 H 4.597202 2.092641 1.073487 2.417775 0.000000 11 H 4.436401 2.092731 1.074524 3.043008 1.824548 12 C 2.135194 3.090255 3.695750 3.554094 4.489449 13 C 3.186475 4.332469 4.816986 4.862826 5.632200 14 H 2.555532 2.830117 3.184598 3.239929 3.798469 15 H 4.096688 4.999880 5.270536 5.546992 5.983987 16 H 3.486416 4.929181 5.537225 5.461622 6.435152 11 12 13 14 15 11 H 0.000000 12 C 3.807971 0.000000 13 C 4.722450 1.316428 0.000000 14 H 3.390372 1.075189 2.073957 0.000000 15 H 5.093517 2.091905 1.073556 2.419066 0.000000 16 H 5.402461 2.094601 1.074827 3.043910 1.823767 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.659685 0.917393 -0.481550 2 6 0 0.703096 0.959806 0.260913 3 1 0 -1.011825 1.936849 -0.613796 4 1 0 -0.517112 0.485158 -1.464918 5 1 0 1.362456 1.661383 -0.237829 6 1 0 0.537342 1.328566 1.270267 7 6 0 -1.693437 0.134180 0.288891 8 6 0 -2.273724 -0.969495 -0.133693 9 1 0 -1.947749 0.534418 1.256282 10 1 0 -3.003208 -1.489091 0.458124 11 1 0 -2.043954 -1.399346 -1.091312 12 6 0 1.350040 -0.400720 0.317301 13 6 0 2.534676 -0.685927 -0.180973 14 1 0 0.767336 -1.170858 0.789927 15 1 0 2.949436 -1.674530 -0.124750 16 1 0 3.141475 0.056036 -0.667324 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9977699 1.9347628 1.6625200 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.7535241818 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.692657040 A.U. after 10 cycles Convg = 0.3965D-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 -0.000073306 -0.000311745 -0.000084841 2 6 0.000217971 0.000004960 -0.000522466 3 1 -0.000006841 -0.000001373 -0.000091026 4 1 0.000051398 -0.000004595 0.000063163 5 1 0.000055123 -0.000026925 0.000219176 6 1 -0.000058616 -0.000031473 -0.000001788 7 6 -0.000467727 0.000284243 0.000095726 8 6 0.000037536 0.000191072 0.000030359 9 1 -0.000123067 -0.000044518 0.000045131 10 1 0.000068134 0.000007668 -0.000117424 11 1 0.000021676 -0.000126552 -0.000115861 12 6 0.000213191 0.000005707 0.000644363 13 6 -0.000084166 -0.000068302 0.000073682 14 1 0.000198530 -0.000015163 0.000015263 15 1 -0.000076498 0.000102815 -0.000095236 16 1 0.000026663 0.000034180 -0.000158221 ------------------------------------------------------------------- Cartesian Forces: Max 0.000644363 RMS 0.000175995 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000508447 RMS 0.000159668 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 7 8 9 10 11 12 DE= -1.02D-05 DEPred=-9.93D-06 R= 1.03D+00 SS= 1.41D+00 RLast= 5.76D-02 DXNew= 1.4687D+00 1.7272D-01 Trust test= 1.03D+00 RLast= 5.76D-02 DXMaxT set to 8.73D-01 ITU= 1 1 1 1 1 1 -1 -1 1 1 1 0 Eigenvalues --- 0.00199 0.00245 0.00365 0.01483 0.01751 Eigenvalues --- 0.02699 0.02770 0.03046 0.03581 0.04176 Eigenvalues --- 0.04598 0.05306 0.05406 0.09296 0.09476 Eigenvalues --- 0.12730 0.12962 0.14907 0.15856 0.15997 Eigenvalues --- 0.16033 0.16074 0.16242 0.18951 0.21022 Eigenvalues --- 0.22356 0.24428 0.29411 0.29774 0.36578 Eigenvalues --- 0.37076 0.37157 0.37211 0.37228 0.37231 Eigenvalues --- 0.37236 0.37276 0.37400 0.37616 0.47713 Eigenvalues --- 0.54006 0.59943 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-2.87415940D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.89291 0.41691 -0.22662 -0.06465 -0.01855 Iteration 1 RMS(Cart)= 0.00446207 RMS(Int)= 0.00000685 Iteration 2 RMS(Cart)= 0.00001119 RMS(Int)= 0.00000105 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000105 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93378 0.00050 -0.00015 0.00075 0.00060 2.93438 R2 2.05345 0.00008 -0.00009 0.00025 0.00016 2.05361 R3 2.04769 0.00004 0.00002 0.00007 0.00009 2.04777 R4 2.85070 0.00051 -0.00021 0.00101 0.00080 2.85150 R5 2.04903 0.00003 0.00006 0.00003 0.00008 2.04912 R6 2.05473 -0.00003 0.00002 0.00004 0.00006 2.05479 R7 2.84888 0.00051 -0.00020 0.00102 0.00082 2.84970 R8 2.48799 -0.00020 -0.00014 -0.00010 -0.00024 2.48775 R9 2.03592 -0.00009 0.00003 -0.00015 -0.00012 2.03580 R10 2.02860 -0.00001 0.00000 0.00000 0.00000 2.02860 R11 2.03056 -0.00004 0.00000 -0.00006 -0.00006 2.03050 R12 2.48769 -0.00023 -0.00011 -0.00023 -0.00033 2.48736 R13 2.03181 -0.00010 0.00007 -0.00015 -0.00008 2.03173 R14 2.02873 -0.00005 0.00005 -0.00011 -0.00006 2.02866 R15 2.03113 0.00000 -0.00003 0.00003 0.00000 2.03113 A1 1.89340 -0.00010 -0.00006 -0.00012 -0.00018 1.89322 A2 1.90647 -0.00017 0.00040 -0.00058 -0.00017 1.90630 A3 1.95139 0.00040 0.00028 0.00044 0.00072 1.95211 A4 1.88223 0.00008 -0.00030 0.00036 0.00005 1.88228 A5 1.90411 -0.00016 -0.00017 -0.00016 -0.00033 1.90378 A6 1.92469 -0.00006 -0.00016 0.00006 -0.00010 1.92458 A7 1.90868 -0.00005 -0.00004 -0.00007 -0.00011 1.90857 A8 1.89589 -0.00014 0.00001 0.00015 0.00016 1.89605 A9 1.94973 0.00040 0.00072 0.00032 0.00104 1.95077 A10 1.87575 0.00010 -0.00037 0.00062 0.00025 1.87600 A11 1.91790 -0.00031 0.00009 -0.00161 -0.00152 1.91637 A12 1.91428 -0.00001 -0.00045 0.00063 0.00018 1.91445 A13 2.18137 0.00021 -0.00001 0.00062 0.00060 2.18197 A14 2.01249 -0.00004 -0.00004 -0.00008 -0.00011 2.01238 A15 2.08931 -0.00017 0.00006 -0.00054 -0.00048 2.08882 A16 2.12741 -0.00009 0.00006 -0.00042 -0.00036 2.12704 A17 2.12604 -0.00009 0.00027 -0.00055 -0.00029 2.12575 A18 2.02974 0.00018 -0.00032 0.00097 0.00064 2.03039 A19 2.17430 -0.00008 0.00019 -0.00023 -0.00004 2.17427 A20 2.01561 0.00015 -0.00019 0.00044 0.00024 2.01586 A21 2.09312 -0.00007 0.00002 -0.00019 -0.00016 2.09296 A22 2.12627 -0.00012 0.00016 -0.00065 -0.00049 2.12578 A23 2.12910 -0.00007 0.00020 -0.00036 -0.00016 2.12895 A24 2.02781 0.00018 -0.00036 0.00101 0.00065 2.02846 D1 -0.87866 -0.00003 0.00020 0.00044 0.00064 -0.87802 D2 1.16368 -0.00002 -0.00026 0.00122 0.00097 1.16465 D3 -3.00569 0.00013 -0.00036 0.00232 0.00195 -3.00374 D4 1.16880 -0.00008 0.00003 0.00047 0.00050 1.16930 D5 -3.07205 -0.00007 -0.00043 0.00126 0.00083 -3.07122 D6 -0.95824 0.00008 -0.00053 0.00235 0.00182 -0.95642 D7 -2.97919 -0.00001 0.00028 0.00044 0.00073 -2.97846 D8 -0.93685 0.00000 -0.00017 0.00123 0.00106 -0.93580 D9 1.17696 0.00015 -0.00028 0.00232 0.00205 1.17901 D10 -2.04938 0.00000 -0.00328 0.00295 -0.00034 -2.04972 D11 1.08599 0.00002 -0.00255 0.00387 0.00131 1.08731 D12 2.13954 -0.00002 -0.00327 0.00293 -0.00034 2.13920 D13 -1.00827 0.00000 -0.00254 0.00385 0.00131 -1.00696 D14 0.07537 0.00001 -0.00270 0.00255 -0.00014 0.07522 D15 -3.07245 0.00003 -0.00197 0.00348 0.00151 -3.07094 D16 2.11043 0.00000 0.00502 0.00111 0.00613 2.11656 D17 -1.01253 -0.00006 0.00343 -0.00037 0.00306 -1.00946 D18 -0.01129 0.00001 0.00453 0.00210 0.00663 -0.00466 D19 -3.13424 -0.00005 0.00294 0.00062 0.00356 -3.13068 D20 -2.06965 0.00007 0.00520 0.00193 0.00713 -2.06252 D21 1.09058 0.00001 0.00361 0.00045 0.00406 1.09464 D22 3.13903 0.00002 0.00123 0.00020 0.00143 3.14047 D23 -0.00402 -0.00008 -0.00009 -0.00117 -0.00125 -0.00527 D24 0.00391 -0.00001 0.00047 -0.00076 -0.00029 0.00362 D25 -3.13913 -0.00010 -0.00085 -0.00213 -0.00298 3.14107 D26 -3.13043 -0.00006 -0.00178 -0.00086 -0.00263 -3.13307 D27 0.01056 0.00006 -0.00043 0.00068 0.00025 0.01081 D28 -0.00825 0.00001 -0.00012 0.00069 0.00057 -0.00768 D29 3.13274 0.00013 0.00123 0.00223 0.00346 3.13619 Item Value Threshold Converged? Maximum Force 0.000508 0.000450 NO RMS Force 0.000160 0.000300 YES Maximum Displacement 0.016123 0.001800 NO RMS Displacement 0.004458 0.001200 NO Predicted change in Energy=-3.045392D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.141173 0.664089 -0.269011 2 6 0 -1.610751 0.909427 -0.175083 3 1 0 -3.338075 0.047011 -1.141601 4 1 0 -3.468999 0.115804 0.606306 5 1 0 -1.089482 -0.038246 -0.252562 6 1 0 -1.304352 1.520922 -1.020373 7 6 0 -3.910323 1.956169 -0.394933 8 6 0 -4.788401 2.400888 0.479298 9 1 0 -3.696395 2.535148 -1.277877 10 1 0 -5.307060 3.330251 0.339113 11 1 0 -5.027934 1.851160 1.370901 12 6 0 -1.232483 1.596692 1.112797 13 6 0 -0.397347 1.105983 2.004017 14 1 0 -1.707822 2.544936 1.288362 15 1 0 -0.165399 1.631023 2.911201 16 1 0 0.092276 0.159348 1.864713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552806 0.000000 3 H 1.086724 2.159067 0.000000 4 H 1.083635 2.166447 1.754152 0.000000 5 H 2.168635 1.084347 2.419469 2.534459 0.000000 6 H 2.161624 1.087346 2.514585 3.050596 1.751202 7 C 1.508947 2.536146 2.128348 2.141073 3.457615 8 C 2.507947 3.570733 3.204918 2.641697 4.490767 9 H 2.197031 2.865142 2.517497 3.074912 3.803896 10 H 3.488452 4.448313 4.104763 3.712483 5.429992 11 H 2.767366 3.867049 3.524661 2.454862 4.660138 12 C 2.534214 1.507997 3.452150 2.729756 2.134871 13 C 3.590335 2.501892 4.434435 3.516973 2.623063 14 H 2.831518 2.196813 3.847347 3.076952 3.070769 15 H 4.461383 3.483517 5.385181 4.303743 3.694561 16 H 3.906755 2.761102 4.562658 3.777322 2.432786 6 7 8 9 10 6 H 0.000000 7 C 2.715088 0.000000 8 C 3.893835 1.316463 0.000000 9 H 2.610907 1.077298 2.073202 0.000000 10 H 4.598211 2.092319 1.073487 2.416833 0.000000 11 H 4.437602 2.092427 1.074492 3.042508 1.824886 12 C 2.135725 3.094076 3.700352 3.559057 4.495108 13 C 3.184615 4.338062 4.825236 4.867963 5.641325 14 H 2.557665 2.833927 3.188307 3.246552 3.804248 15 H 4.094705 5.006066 5.280055 5.552814 5.994971 16 H 3.482553 4.935115 5.546609 5.465741 6.444757 11 12 13 14 15 11 H 0.000000 12 C 3.812719 0.000000 13 C 4.732701 1.316252 0.000000 14 H 3.392829 1.075146 2.073667 0.000000 15 H 5.105412 2.091435 1.073522 2.418245 0.000000 16 H 5.415037 2.094354 1.074827 3.043610 1.824105 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.660519 0.917072 -0.480636 2 6 0 0.703200 0.957828 0.260858 3 1 0 -1.011886 1.937053 -0.611591 4 1 0 -0.518885 0.485698 -1.464568 5 1 0 1.362372 1.659899 -0.237536 6 1 0 0.538598 1.324871 1.271059 7 6 0 -1.695246 0.134012 0.289480 8 6 0 -2.277499 -0.968316 -0.133521 9 1 0 -1.949707 0.534321 1.256731 10 1 0 -3.008251 -1.486285 0.458157 11 1 0 -2.049751 -1.396882 -1.092163 12 6 0 1.351862 -0.402495 0.313912 13 6 0 2.539112 -0.683693 -0.179936 14 1 0 0.769339 -1.175097 0.782624 15 1 0 2.955502 -1.671593 -0.124070 16 1 0 3.147212 0.061565 -0.659579 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0158881 1.9295451 1.6590493 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6812922711 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.692659994 A.U. after 9 cycles Convg = 0.4454D-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 -0.000063124 -0.000168093 -0.000003360 2 6 0.000178182 -0.000024948 -0.000296399 3 1 0.000010497 0.000034380 -0.000029554 4 1 0.000046866 0.000002876 0.000034682 5 1 -0.000001736 -0.000026822 0.000090734 6 1 -0.000070469 -0.000028156 0.000047459 7 6 -0.000212402 0.000078089 -0.000086635 8 6 -0.000127458 0.000052258 0.000037579 9 1 -0.000005256 0.000004167 0.000036392 10 1 0.000078686 0.000013604 -0.000039162 11 1 0.000058925 -0.000030955 -0.000015927 12 6 0.000030953 0.000166522 0.000179859 13 6 0.000137904 -0.000059596 0.000071847 14 1 0.000059772 -0.000025795 0.000042863 15 1 -0.000075303 0.000024769 -0.000024936 16 1 -0.000046037 -0.000012298 -0.000045444 ------------------------------------------------------------------- Cartesian Forces: Max 0.000296399 RMS 0.000088290 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000261036 RMS 0.000069910 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 7 8 9 10 11 12 13 DE= -2.95D-06 DEPred=-3.05D-06 R= 9.70D-01 SS= 1.41D+00 RLast= 1.52D-02 DXNew= 1.4687D+00 4.5709D-02 Trust test= 9.70D-01 RLast= 1.52D-02 DXMaxT set to 8.73D-01 ITU= 1 1 1 1 1 1 1 -1 -1 1 1 1 0 Eigenvalues --- 0.00232 0.00236 0.00358 0.01517 0.01766 Eigenvalues --- 0.02689 0.02764 0.03069 0.04163 0.04272 Eigenvalues --- 0.04605 0.05385 0.05422 0.09352 0.09609 Eigenvalues --- 0.12785 0.12887 0.14790 0.15800 0.15966 Eigenvalues --- 0.16023 0.16031 0.16155 0.19369 0.20771 Eigenvalues --- 0.22290 0.23776 0.28812 0.29765 0.35743 Eigenvalues --- 0.37044 0.37184 0.37212 0.37214 0.37231 Eigenvalues --- 0.37250 0.37259 0.37445 0.37579 0.38346 Eigenvalues --- 0.54090 0.61109 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-6.57191660D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.37578 -0.22878 -0.46086 0.25561 0.05825 Iteration 1 RMS(Cart)= 0.00312567 RMS(Int)= 0.00000429 Iteration 2 RMS(Cart)= 0.00000596 RMS(Int)= 0.00000092 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000092 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93438 0.00022 0.00024 0.00042 0.00067 2.93505 R2 2.05361 0.00000 0.00015 -0.00016 -0.00001 2.05360 R3 2.04777 0.00001 0.00004 -0.00001 0.00003 2.04781 R4 2.85150 0.00021 0.00058 -0.00015 0.00043 2.85193 R5 2.04912 0.00002 0.00002 0.00002 0.00004 2.04916 R6 2.05479 -0.00007 0.00002 -0.00026 -0.00024 2.05455 R7 2.84970 0.00026 0.00055 0.00027 0.00082 2.85052 R8 2.48775 -0.00001 0.00010 -0.00013 -0.00003 2.48773 R9 2.03580 -0.00003 -0.00006 0.00001 -0.00005 2.03574 R10 2.02860 -0.00002 0.00000 -0.00008 -0.00008 2.02852 R11 2.03050 -0.00001 0.00000 -0.00001 -0.00001 2.03048 R12 2.48736 0.00003 0.00002 0.00006 0.00009 2.48744 R13 2.03173 -0.00004 -0.00008 -0.00001 -0.00009 2.03164 R14 2.02866 -0.00003 -0.00007 -0.00001 -0.00008 2.02859 R15 2.03113 0.00000 0.00004 -0.00006 -0.00002 2.03111 A1 1.89322 -0.00004 -0.00024 0.00006 -0.00018 1.89304 A2 1.90630 -0.00010 -0.00040 0.00007 -0.00033 1.90597 A3 1.95211 0.00017 0.00006 0.00020 0.00026 1.95237 A4 1.88228 0.00005 0.00026 0.00013 0.00039 1.88268 A5 1.90378 -0.00008 0.00022 -0.00054 -0.00033 1.90345 A6 1.92458 -0.00001 0.00010 0.00008 0.00018 1.92477 A7 1.90857 -0.00004 -0.00019 -0.00037 -0.00055 1.90802 A8 1.89605 -0.00006 0.00006 0.00011 0.00017 1.89623 A9 1.95077 0.00014 0.00001 0.00014 0.00015 1.95092 A10 1.87600 0.00005 0.00042 0.00019 0.00061 1.87660 A11 1.91637 -0.00010 -0.00070 -0.00011 -0.00081 1.91557 A12 1.91445 0.00001 0.00041 0.00004 0.00045 1.91490 A13 2.18197 0.00006 0.00025 -0.00012 0.00014 2.18211 A14 2.01238 -0.00001 -0.00007 0.00001 -0.00007 2.01231 A15 2.08882 -0.00005 -0.00019 0.00011 -0.00008 2.08875 A16 2.12704 -0.00006 -0.00014 -0.00032 -0.00045 2.12659 A17 2.12575 -0.00004 -0.00033 0.00010 -0.00023 2.12552 A18 2.03039 0.00009 0.00047 0.00022 0.00068 2.03107 A19 2.17427 -0.00010 -0.00022 -0.00035 -0.00056 2.17371 A20 2.01586 0.00011 0.00024 0.00038 0.00062 2.01648 A21 2.09296 -0.00002 -0.00003 -0.00003 -0.00006 2.09289 A22 2.12578 -0.00005 -0.00032 -0.00008 -0.00040 2.12538 A23 2.12895 -0.00004 -0.00017 -0.00007 -0.00024 2.12871 A24 2.02846 0.00009 0.00049 0.00016 0.00064 2.02910 D1 -0.87802 -0.00002 0.00034 0.00040 0.00074 -0.87728 D2 1.16465 -0.00001 0.00077 0.00049 0.00126 1.16590 D3 -3.00374 0.00005 0.00133 0.00070 0.00204 -3.00170 D4 1.16930 -0.00003 0.00029 0.00063 0.00092 1.17022 D5 -3.07122 -0.00002 0.00073 0.00071 0.00144 -3.06978 D6 -0.95642 0.00003 0.00129 0.00093 0.00222 -0.95420 D7 -2.97846 0.00000 0.00019 0.00091 0.00110 -2.97736 D8 -0.93580 0.00001 0.00062 0.00100 0.00162 -0.93418 D9 1.17901 0.00007 0.00118 0.00121 0.00239 1.18140 D10 -2.04972 0.00002 0.00399 -0.00086 0.00312 -2.04660 D11 1.08731 0.00000 0.00358 -0.00166 0.00192 1.08923 D12 2.13920 0.00002 0.00410 -0.00071 0.00339 2.14259 D13 -1.00696 -0.00001 0.00370 -0.00150 0.00219 -1.00476 D14 0.07522 0.00001 0.00359 -0.00058 0.00301 0.07823 D15 -3.07094 -0.00001 0.00318 -0.00138 0.00181 -3.06913 D16 2.11656 -0.00004 -0.00054 -0.00505 -0.00559 2.11097 D17 -1.00946 -0.00003 -0.00026 -0.00490 -0.00517 -1.01463 D18 -0.00466 0.00000 0.00016 -0.00461 -0.00444 -0.00910 D19 -3.13068 0.00001 0.00044 -0.00446 -0.00401 -3.13470 D20 -2.06252 -0.00001 -0.00018 -0.00479 -0.00497 -2.06749 D21 1.09464 0.00000 0.00010 -0.00464 -0.00454 1.09010 D22 3.14047 -0.00005 -0.00099 -0.00031 -0.00130 3.13917 D23 -0.00527 0.00000 -0.00046 -0.00030 -0.00077 -0.00604 D24 0.00362 -0.00002 -0.00056 0.00051 -0.00005 0.00357 D25 3.14107 0.00003 -0.00004 0.00052 0.00048 3.14156 D26 -3.13307 0.00003 0.00062 0.00023 0.00085 -3.13222 D27 0.01081 -0.00001 0.00009 0.00001 0.00009 0.01091 D28 -0.00768 0.00002 0.00034 0.00007 0.00041 -0.00727 D29 3.13619 -0.00002 -0.00020 -0.00014 -0.00034 3.13585 Item Value Threshold Converged? Maximum Force 0.000261 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.009305 0.001800 NO RMS Displacement 0.003125 0.001200 NO Predicted change in Energy=-8.032319D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.140557 0.663878 -0.268795 2 6 0 -1.610082 0.911547 -0.176013 3 1 0 -3.336923 0.045708 -1.140725 4 1 0 -3.466761 0.116091 0.607460 5 1 0 -1.087986 -0.035675 -0.253736 6 1 0 -1.305147 1.523688 -1.021203 7 6 0 -3.912050 1.954705 -0.395977 8 6 0 -4.787934 2.400867 0.479697 9 1 0 -3.700912 2.531922 -1.280709 10 1 0 -5.307165 3.329714 0.338539 11 1 0 -5.024247 1.852986 1.373285 12 6 0 -1.231341 1.598207 1.112560 13 6 0 -0.399015 1.104442 2.004788 14 1 0 -1.703779 2.547894 1.287864 15 1 0 -0.167173 1.628527 2.912503 16 1 0 0.087351 0.156104 1.865734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553159 0.000000 3 H 1.086718 2.159242 0.000000 4 H 1.083652 2.166527 1.754411 0.000000 5 H 2.168560 1.084368 2.418903 2.534416 0.000000 6 H 2.161971 1.087220 2.515318 3.050647 1.751508 7 C 1.509176 2.536853 2.128307 2.141418 3.457917 8 C 2.508231 3.570263 3.205928 2.642352 4.490466 9 H 2.197170 2.866626 2.516614 3.075101 3.804552 10 H 3.488513 4.447552 4.105456 3.713055 5.429375 11 H 2.767434 3.865638 3.526125 2.455413 4.659226 12 C 2.534999 1.508433 3.452684 2.729267 2.134687 13 C 3.588778 2.501956 4.432434 3.512895 2.622113 14 H 2.834966 2.197578 3.850472 3.079727 3.070922 15 H 4.460069 3.483530 5.383427 4.299764 3.693581 16 H 3.903004 2.760563 4.558140 3.770487 2.431122 6 7 8 9 10 6 H 0.000000 7 C 2.715258 0.000000 8 C 3.892550 1.316449 0.000000 9 H 2.612196 1.077270 2.073119 0.000000 10 H 4.596387 2.092010 1.073445 2.416295 0.000000 11 H 4.435505 2.092275 1.074484 3.042343 1.825231 12 C 2.136340 3.096608 3.700559 3.563474 4.495505 13 C 3.186450 4.339128 4.823819 4.871829 5.640758 14 H 2.557282 2.839657 3.191672 3.253670 3.807473 15 H 4.096342 5.007648 5.278872 5.557559 5.994902 16 H 3.484788 4.934118 5.543327 5.467683 6.442432 11 12 13 14 15 11 H 0.000000 12 C 3.810384 0.000000 13 C 4.727777 1.316298 0.000000 14 H 3.393479 1.075097 2.073630 0.000000 15 H 5.100073 2.091212 1.073482 2.417818 0.000000 16 H 5.408359 2.094250 1.074818 3.043475 1.824428 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.659901 0.916398 -0.481828 2 6 0 0.702778 0.957877 0.262274 3 1 0 -1.010544 1.936346 -0.614909 4 1 0 -0.516277 0.483246 -1.464708 5 1 0 1.362414 1.659662 -0.235956 6 1 0 0.536455 1.325254 1.271937 7 6 0 -1.696850 0.135223 0.287660 8 6 0 -2.276554 -0.969329 -0.132990 9 1 0 -1.954365 0.538476 1.252846 10 1 0 -3.008028 -1.485881 0.458959 11 1 0 -2.045304 -1.400971 -1.089403 12 6 0 1.352607 -0.402334 0.316280 13 6 0 2.538535 -0.683243 -0.181018 14 1 0 0.772410 -1.174729 0.788096 15 1 0 2.955491 -1.670856 -0.125063 16 1 0 3.144054 0.061903 -0.664069 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0112253 1.9295597 1.6591957 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6617538105 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.692661162 A.U. after 9 cycles Convg = 0.4364D-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 -0.000037467 -0.000028756 -0.000024471 2 6 0.000057634 -0.000023670 -0.000023795 3 1 0.000017068 -0.000003812 0.000000370 4 1 0.000026990 0.000009077 -0.000003553 5 1 0.000005487 0.000002502 0.000020970 6 1 -0.000028644 -0.000012246 0.000017260 7 6 0.000001030 0.000022692 -0.000003593 8 6 -0.000053267 0.000008108 0.000011094 9 1 -0.000008771 -0.000002907 0.000008031 10 1 0.000004786 0.000010152 0.000003205 11 1 0.000016037 0.000007747 -0.000006814 12 6 -0.000009534 0.000028720 -0.000010134 13 6 0.000006787 -0.000018645 0.000007599 14 1 0.000013521 -0.000006702 0.000007942 15 1 -0.000008316 -0.000001953 0.000005204 16 1 -0.000003340 0.000009692 -0.000009315 ------------------------------------------------------------------- Cartesian Forces: Max 0.000057634 RMS 0.000018489 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000058706 RMS 0.000014704 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 7 8 9 10 11 12 13 14 DE= -1.17D-06 DEPred=-8.03D-07 R= 1.45D+00 SS= 1.41D+00 RLast= 1.46D-02 DXNew= 1.4687D+00 4.3890D-02 Trust test= 1.45D+00 RLast= 1.46D-02 DXMaxT set to 8.73D-01 ITU= 1 1 1 1 1 1 1 1 -1 -1 1 1 1 0 Eigenvalues --- 0.00205 0.00240 0.00364 0.01526 0.01821 Eigenvalues --- 0.02699 0.02780 0.03071 0.04038 0.04368 Eigenvalues --- 0.04757 0.05319 0.05421 0.09324 0.09538 Eigenvalues --- 0.12733 0.12944 0.14409 0.15866 0.16003 Eigenvalues --- 0.16020 0.16072 0.16135 0.19565 0.21186 Eigenvalues --- 0.21688 0.23880 0.29262 0.29837 0.32787 Eigenvalues --- 0.36809 0.37150 0.37195 0.37219 0.37231 Eigenvalues --- 0.37243 0.37258 0.37315 0.37492 0.37814 Eigenvalues --- 0.54109 0.61524 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-3.50124261D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.13595 -0.13042 -0.01536 -0.01986 0.02969 Iteration 1 RMS(Cart)= 0.00104234 RMS(Int)= 0.00000045 Iteration 2 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93505 0.00003 0.00015 0.00002 0.00017 2.93522 R2 2.05360 0.00000 0.00001 -0.00002 -0.00002 2.05358 R3 2.04781 -0.00002 0.00001 -0.00006 -0.00005 2.04775 R4 2.85193 0.00006 0.00011 0.00005 0.00016 2.85209 R5 2.04916 0.00000 0.00001 -0.00002 -0.00001 2.04915 R6 2.05455 -0.00003 -0.00004 -0.00007 -0.00011 2.05444 R7 2.85052 0.00001 0.00015 -0.00011 0.00004 2.85056 R8 2.48773 0.00004 0.00001 0.00004 0.00005 2.48778 R9 2.03574 -0.00001 -0.00001 -0.00001 -0.00003 2.03572 R10 2.02852 0.00001 -0.00002 0.00003 0.00001 2.02853 R11 2.03048 -0.00001 0.00001 -0.00005 -0.00004 2.03044 R12 2.48744 0.00000 0.00002 -0.00002 0.00000 2.48745 R13 2.03164 -0.00001 -0.00003 -0.00001 -0.00004 2.03160 R14 2.02859 0.00000 -0.00002 0.00002 0.00000 2.02859 R15 2.03111 -0.00001 0.00000 -0.00004 -0.00003 2.03108 A1 1.89304 -0.00002 -0.00008 0.00000 -0.00008 1.89296 A2 1.90597 -0.00003 -0.00011 -0.00020 -0.00030 1.90566 A3 1.95237 0.00003 0.00002 0.00007 0.00009 1.95246 A4 1.88268 0.00001 0.00010 0.00001 0.00012 1.88279 A5 1.90345 0.00000 0.00004 0.00009 0.00013 1.90358 A6 1.92477 0.00000 0.00003 0.00002 0.00004 1.92481 A7 1.90802 0.00001 -0.00012 0.00015 0.00003 1.90805 A8 1.89623 -0.00002 0.00004 -0.00015 -0.00011 1.89612 A9 1.95092 0.00000 0.00000 -0.00011 -0.00012 1.95080 A10 1.87660 0.00001 0.00015 0.00005 0.00020 1.87681 A11 1.91557 -0.00002 -0.00016 0.00000 -0.00015 1.91541 A12 1.91490 0.00001 0.00010 0.00006 0.00017 1.91507 A13 2.18211 0.00002 -0.00003 0.00012 0.00009 2.18220 A14 2.01231 -0.00001 0.00000 -0.00002 -0.00002 2.01230 A15 2.08875 -0.00002 0.00003 -0.00010 -0.00007 2.08867 A16 2.12659 0.00000 -0.00004 0.00003 -0.00002 2.12657 A17 2.12552 -0.00001 -0.00009 0.00002 -0.00007 2.12545 A18 2.03107 0.00001 0.00013 -0.00005 0.00008 2.03116 A19 2.17371 -0.00003 -0.00016 -0.00003 -0.00019 2.17352 A20 2.01648 0.00003 0.00013 0.00007 0.00020 2.01668 A21 2.09289 0.00000 0.00002 -0.00004 -0.00002 2.09288 A22 2.12538 0.00000 -0.00006 0.00007 0.00000 2.12538 A23 2.12871 -0.00001 -0.00006 -0.00004 -0.00009 2.12861 A24 2.02910 0.00001 0.00012 -0.00003 0.00009 2.02919 D1 -0.87728 0.00000 -0.00037 0.00024 -0.00013 -0.87741 D2 1.16590 0.00001 -0.00024 0.00031 0.00007 1.16597 D3 -3.00170 0.00001 -0.00008 0.00021 0.00013 -3.00157 D4 1.17022 -0.00001 -0.00034 0.00015 -0.00019 1.17003 D5 -3.06978 0.00000 -0.00021 0.00021 0.00000 -3.06978 D6 -0.95420 0.00000 -0.00006 0.00012 0.00006 -0.95414 D7 -2.97736 -0.00001 -0.00037 0.00009 -0.00029 -2.97765 D8 -0.93418 0.00000 -0.00024 0.00015 -0.00009 -0.93427 D9 1.18140 0.00000 -0.00009 0.00006 -0.00003 1.18137 D10 -2.04660 0.00001 0.00049 0.00059 0.00108 -2.04551 D11 1.08923 0.00001 0.00021 0.00095 0.00116 1.09039 D12 2.14259 0.00001 0.00055 0.00048 0.00104 2.14363 D13 -1.00476 0.00001 0.00027 0.00085 0.00111 -1.00365 D14 0.07823 -0.00001 0.00039 0.00040 0.00079 0.07902 D15 -3.06913 -0.00001 0.00010 0.00077 0.00087 -3.06826 D16 2.11097 0.00000 -0.00108 -0.00053 -0.00162 2.10935 D17 -1.01463 0.00001 -0.00091 -0.00038 -0.00129 -1.01592 D18 -0.00910 0.00000 -0.00082 -0.00065 -0.00147 -0.01057 D19 -3.13470 0.00000 -0.00064 -0.00050 -0.00114 -3.13584 D20 -2.06749 -0.00001 -0.00097 -0.00075 -0.00172 -2.06921 D21 1.09010 -0.00001 -0.00079 -0.00060 -0.00139 1.08870 D22 3.13917 -0.00001 -0.00036 0.00015 -0.00021 3.13896 D23 -0.00604 0.00001 -0.00017 0.00043 0.00026 -0.00578 D24 0.00357 -0.00001 -0.00006 -0.00023 -0.00029 0.00329 D25 3.14156 0.00001 0.00013 0.00005 0.00018 -3.14145 D26 -3.13222 0.00001 0.00025 0.00015 0.00041 -3.13181 D27 0.01091 0.00001 0.00014 0.00040 0.00054 0.01145 D28 -0.00727 0.00001 0.00007 0.00000 0.00007 -0.00721 D29 3.13585 0.00000 -0.00004 0.00024 0.00020 3.13605 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.003293 0.001800 NO RMS Displacement 0.001042 0.001200 YES Predicted change in Energy=-6.574841D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.140286 0.663764 -0.269023 2 6 0 -1.609780 0.911881 -0.176414 3 1 0 -3.336481 0.045420 -1.140857 4 1 0 -3.465930 0.115962 0.607397 5 1 0 -1.087411 -0.035202 -0.253922 6 1 0 -1.305236 1.524017 -1.021675 7 6 0 -3.912319 1.954375 -0.396101 8 6 0 -4.787445 2.400869 0.480201 9 1 0 -3.702318 2.531116 -1.281397 10 1 0 -5.306895 3.329606 0.339078 11 1 0 -5.022504 1.853548 1.374435 12 6 0 -1.231253 1.598678 1.112174 13 6 0 -0.400061 1.104200 2.005066 14 1 0 -1.702950 2.548782 1.287082 15 1 0 -0.168489 1.628086 2.912967 16 1 0 0.085637 0.155502 1.866261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553250 0.000000 3 H 1.086709 2.159260 0.000000 4 H 1.083625 2.166366 1.754458 0.000000 5 H 2.168657 1.084363 2.418981 2.534181 0.000000 6 H 2.161927 1.087163 2.515236 3.050425 1.751587 7 C 1.509259 2.537073 2.128465 2.141502 3.458141 8 C 2.508387 3.570124 3.206442 2.642609 4.490393 9 H 2.197222 2.867337 2.516401 3.075124 3.805184 10 H 3.488653 4.447447 4.105925 3.713307 5.429330 11 H 2.767541 3.865042 3.526853 2.455702 4.658742 12 C 2.534990 1.508453 3.452643 2.728925 2.134590 13 C 3.588077 2.501852 4.431750 3.511360 2.621777 14 H 2.835611 2.197713 3.850991 3.080370 3.070921 15 H 4.459434 3.483467 5.382796 4.298289 3.693255 16 H 3.901839 2.760266 4.556947 3.768280 2.430553 6 7 8 9 10 6 H 0.000000 7 C 2.715407 0.000000 8 C 3.892336 1.316475 0.000000 9 H 2.612988 1.077255 2.073087 0.000000 10 H 4.596202 2.092030 1.073450 2.416235 0.000000 11 H 4.434863 2.092241 1.074462 3.042274 1.825264 12 C 2.136436 3.096697 3.699919 3.564377 4.494958 13 C 3.186965 4.338704 4.822417 4.872558 5.639589 14 H 2.557083 2.840376 3.191715 3.254976 3.807469 15 H 4.096880 5.007261 5.277338 5.558425 5.993604 16 H 3.485331 4.933344 5.541639 5.468079 6.441011 11 12 13 14 15 11 H 0.000000 12 C 3.808848 0.000000 13 C 4.725060 1.316299 0.000000 14 H 3.392701 1.075076 2.073605 0.000000 15 H 5.096997 2.091217 1.073483 2.417799 0.000000 16 H 5.405401 2.094183 1.074801 3.043399 1.824466 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.659671 0.916479 -0.482098 2 6 0 0.702814 0.958148 0.262538 3 1 0 -1.010110 1.936422 -0.615683 4 1 0 -0.515391 0.482954 -1.464687 5 1 0 1.362757 1.659572 -0.235783 6 1 0 0.536025 1.325872 1.271936 7 6 0 -1.697056 0.135495 0.287161 8 6 0 -2.275856 -0.969789 -0.132891 9 1 0 -1.955780 0.539616 1.251644 10 1 0 -3.007518 -1.486156 0.458997 11 1 0 -2.043281 -1.402391 -1.088524 12 6 0 1.352464 -0.402150 0.317093 13 6 0 2.537812 -0.683503 -0.181340 14 1 0 0.772690 -1.174198 0.789948 15 1 0 2.954663 -1.671160 -0.125353 16 1 0 3.142909 0.061389 -0.665272 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0075036 1.9302329 1.6595830 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6642192633 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.692661222 A.U. after 8 cycles Convg = 0.6025D-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 -0.000004533 -0.000003567 0.000004402 2 6 0.000003800 0.000012127 0.000001890 3 1 -0.000000270 0.000001176 0.000001828 4 1 -0.000005121 -0.000001953 0.000001289 5 1 -0.000004993 0.000000351 -0.000000755 6 1 0.000004820 0.000000924 -0.000003714 7 6 0.000000394 -0.000005373 -0.000005412 8 6 0.000011957 0.000000679 -0.000000131 9 1 0.000000891 0.000002116 -0.000000044 10 1 -0.000002258 -0.000001616 0.000000504 11 1 -0.000005448 -0.000001464 0.000001933 12 6 -0.000007324 0.000000574 -0.000010740 13 6 0.000011294 0.000006255 0.000000655 14 1 -0.000002411 -0.000000378 0.000000218 15 1 0.000000359 -0.000004481 0.000002153 16 1 -0.000001157 -0.000005369 0.000005925 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012127 RMS 0.000004566 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000013904 RMS 0.000003352 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 7 8 9 10 11 12 13 14 15 DE= -6.00D-08 DEPred=-6.57D-08 R= 9.13D-01 Trust test= 9.13D-01 RLast= 4.50D-03 DXMaxT set to 8.73D-01 ITU= 0 1 1 1 1 1 1 1 1 -1 -1 1 1 1 0 Eigenvalues --- 0.00197 0.00248 0.00359 0.01513 0.01851 Eigenvalues --- 0.02672 0.02817 0.03155 0.03892 0.04365 Eigenvalues --- 0.04744 0.05378 0.05432 0.09386 0.09490 Eigenvalues --- 0.12805 0.13192 0.14566 0.15800 0.15998 Eigenvalues --- 0.16028 0.16075 0.16109 0.19401 0.21187 Eigenvalues --- 0.21987 0.24103 0.28981 0.30033 0.32542 Eigenvalues --- 0.36873 0.37159 0.37202 0.37223 0.37231 Eigenvalues --- 0.37253 0.37256 0.37462 0.37587 0.37853 Eigenvalues --- 0.54653 0.60522 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.83196758D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.81324 0.22865 -0.05758 0.00892 0.00677 Iteration 1 RMS(Cart)= 0.00015309 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93522 0.00001 0.00000 0.00002 0.00002 2.93523 R2 2.05358 0.00000 0.00000 0.00000 0.00000 2.05358 R3 2.04775 0.00000 0.00001 0.00000 0.00001 2.04776 R4 2.85209 -0.00001 -0.00002 0.00001 -0.00001 2.85207 R5 2.04915 0.00000 0.00000 -0.00001 -0.00001 2.04914 R6 2.05444 0.00000 0.00001 0.00000 0.00001 2.05445 R7 2.85056 0.00000 0.00002 -0.00003 -0.00001 2.85055 R8 2.48778 0.00000 -0.00001 0.00000 0.00000 2.48777 R9 2.03572 0.00000 0.00000 0.00000 0.00000 2.03572 R10 2.02853 0.00000 -0.00001 0.00001 0.00000 2.02853 R11 2.03044 0.00000 0.00001 0.00000 0.00001 2.03045 R12 2.48745 0.00001 0.00001 0.00001 0.00002 2.48746 R13 2.03160 0.00000 0.00000 0.00000 0.00000 2.03160 R14 2.02859 0.00000 0.00000 0.00000 0.00000 2.02859 R15 2.03108 0.00000 0.00001 0.00000 0.00001 2.03109 A1 1.89296 0.00000 0.00000 -0.00001 -0.00001 1.89296 A2 1.90566 0.00001 0.00004 0.00000 0.00003 1.90570 A3 1.95246 -0.00001 -0.00002 0.00001 -0.00001 1.95245 A4 1.88279 0.00000 0.00000 -0.00001 -0.00001 1.88279 A5 1.90358 0.00000 -0.00001 0.00002 0.00000 1.90358 A6 1.92481 0.00000 0.00000 -0.00001 -0.00001 1.92481 A7 1.90805 -0.00001 -0.00004 -0.00001 -0.00005 1.90800 A8 1.89612 0.00000 0.00003 0.00001 0.00004 1.89615 A9 1.95080 0.00000 0.00000 0.00001 0.00001 1.95081 A10 1.87681 0.00000 -0.00001 0.00000 -0.00001 1.87680 A11 1.91541 0.00000 0.00002 -0.00002 -0.00001 1.91540 A12 1.91507 0.00000 -0.00001 0.00003 0.00002 1.91509 A13 2.18220 -0.00001 -0.00003 0.00002 -0.00002 2.18218 A14 2.01230 0.00000 0.00000 0.00001 0.00001 2.01231 A15 2.08867 0.00000 0.00003 -0.00003 0.00000 2.08868 A16 2.12657 0.00000 -0.00001 0.00001 0.00001 2.12658 A17 2.12545 0.00000 0.00000 0.00001 0.00001 2.12547 A18 2.03116 0.00000 0.00001 -0.00003 -0.00002 2.03114 A19 2.17352 0.00000 0.00000 0.00001 0.00000 2.17352 A20 2.01668 0.00000 -0.00001 0.00000 -0.00001 2.01667 A21 2.09288 0.00000 0.00001 -0.00001 0.00000 2.09288 A22 2.12538 0.00000 -0.00001 0.00003 0.00002 2.12540 A23 2.12861 0.00000 0.00001 0.00001 0.00001 2.12862 A24 2.02919 -0.00001 0.00000 -0.00003 -0.00003 2.02916 D1 -0.87741 0.00000 -0.00006 -0.00002 -0.00008 -0.87748 D2 1.16597 0.00000 -0.00007 -0.00002 -0.00010 1.16588 D3 -3.00157 0.00000 -0.00006 0.00002 -0.00004 -3.00161 D4 1.17003 0.00000 -0.00004 -0.00004 -0.00007 1.16996 D5 -3.06978 0.00000 -0.00005 -0.00004 -0.00009 -3.06987 D6 -0.95414 0.00000 -0.00003 0.00000 -0.00004 -0.95417 D7 -2.97765 0.00000 -0.00003 -0.00004 -0.00007 -2.97772 D8 -0.93427 0.00000 -0.00004 -0.00005 -0.00008 -0.93436 D9 1.18137 0.00000 -0.00003 0.00000 -0.00003 1.18134 D10 -2.04551 0.00000 -0.00010 -0.00006 -0.00017 -2.04568 D11 1.09039 0.00000 -0.00018 -0.00003 -0.00021 1.09018 D12 2.14363 0.00000 -0.00008 -0.00007 -0.00015 2.14349 D13 -1.00365 0.00000 -0.00015 -0.00004 -0.00019 -1.00384 D14 0.07902 0.00000 -0.00007 -0.00006 -0.00014 0.07888 D15 -3.06826 0.00000 -0.00015 -0.00003 -0.00018 -3.06844 D16 2.10935 0.00000 -0.00013 -0.00009 -0.00022 2.10913 D17 -1.01592 0.00000 -0.00012 -0.00004 -0.00016 -1.01608 D18 -0.01057 0.00000 -0.00010 -0.00006 -0.00015 -0.01072 D19 -3.13584 0.00000 -0.00009 -0.00001 -0.00010 -3.13594 D20 -2.06921 0.00000 -0.00009 -0.00006 -0.00015 -2.06936 D21 1.08870 0.00000 -0.00009 -0.00001 -0.00010 1.08861 D22 3.13896 0.00000 -0.00003 0.00007 0.00004 3.13900 D23 -0.00578 0.00000 -0.00007 -0.00004 -0.00011 -0.00589 D24 0.00329 0.00000 0.00005 0.00003 0.00008 0.00337 D25 -3.14145 0.00000 0.00001 -0.00008 -0.00007 -3.14152 D26 -3.13181 0.00000 0.00000 0.00010 0.00010 -3.13171 D27 0.01145 0.00000 -0.00007 -0.00003 -0.00010 0.01134 D28 -0.00721 0.00000 0.00000 0.00005 0.00005 -0.00716 D29 3.13605 -0.00001 -0.00008 -0.00008 -0.00016 3.13589 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000463 0.001800 YES RMS Displacement 0.000153 0.001200 YES Predicted change in Energy=-3.377162D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5533 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0867 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0836 -DE/DX = 0.0 ! ! R4 R(1,7) 1.5093 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0844 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0872 -DE/DX = 0.0 ! ! R7 R(2,12) 1.5085 -DE/DX = 0.0 ! ! R8 R(7,8) 1.3165 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0773 -DE/DX = 0.0 ! ! R10 R(8,10) 1.0735 -DE/DX = 0.0 ! ! R11 R(8,11) 1.0745 -DE/DX = 0.0 ! ! R12 R(12,13) 1.3163 -DE/DX = 0.0 ! ! R13 R(12,14) 1.0751 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0735 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0748 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.4589 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.1865 -DE/DX = 0.0 ! ! A3 A(2,1,7) 111.8675 -DE/DX = 0.0 ! ! A4 A(3,1,4) 107.8762 -DE/DX = 0.0 ! ! A5 A(3,1,7) 109.0669 -DE/DX = 0.0 ! ! A6 A(4,1,7) 110.2836 -DE/DX = 0.0 ! ! A7 A(1,2,5) 109.3231 -DE/DX = 0.0 ! ! A8 A(1,2,6) 108.6395 -DE/DX = 0.0 ! ! A9 A(1,2,12) 111.7727 -DE/DX = 0.0 ! ! A10 A(5,2,6) 107.5331 -DE/DX = 0.0 ! ! A11 A(5,2,12) 109.745 -DE/DX = 0.0 ! ! A12 A(6,2,12) 109.7255 -DE/DX = 0.0 ! ! A13 A(1,7,8) 125.0309 -DE/DX = 0.0 ! ! A14 A(1,7,9) 115.296 -DE/DX = 0.0 ! ! A15 A(8,7,9) 119.6722 -DE/DX = 0.0 ! ! A16 A(7,8,10) 121.8437 -DE/DX = 0.0 ! ! A17 A(7,8,11) 121.7794 -DE/DX = 0.0 ! ! A18 A(10,8,11) 116.3767 -DE/DX = 0.0 ! ! A19 A(2,12,13) 124.5333 -DE/DX = 0.0 ! ! A20 A(2,12,14) 115.5471 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.9131 -DE/DX = 0.0 ! ! A22 A(12,13,15) 121.7755 -DE/DX = 0.0 ! ! A23 A(12,13,16) 121.9605 -DE/DX = 0.0 ! ! A24 A(15,13,16) 116.264 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) -50.2717 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 66.8053 -DE/DX = 0.0 ! ! D3 D(3,1,2,12) -171.9774 -DE/DX = 0.0 ! ! D4 D(4,1,2,5) 67.0378 -DE/DX = 0.0 ! ! D5 D(4,1,2,6) -175.8852 -DE/DX = 0.0 ! ! D6 D(4,1,2,12) -54.6679 -DE/DX = 0.0 ! ! D7 D(7,1,2,5) -170.6068 -DE/DX = 0.0 ! ! D8 D(7,1,2,6) -53.5298 -DE/DX = 0.0 ! ! D9 D(7,1,2,12) 67.6875 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) -117.1991 -DE/DX = 0.0 ! ! D11 D(2,1,7,9) 62.4748 -DE/DX = 0.0 ! ! D12 D(3,1,7,8) 122.8212 -DE/DX = 0.0 ! ! D13 D(3,1,7,9) -57.5049 -DE/DX = 0.0 ! ! D14 D(4,1,7,8) 4.5274 -DE/DX = 0.0 ! ! D15 D(4,1,7,9) -175.7986 -DE/DX = 0.0 ! ! D16 D(1,2,12,13) 120.8568 -DE/DX = 0.0 ! ! D17 D(1,2,12,14) -58.2078 -DE/DX = 0.0 ! ! D18 D(5,2,12,13) -0.6055 -DE/DX = 0.0 ! ! D19 D(5,2,12,14) -179.6701 -DE/DX = 0.0 ! ! D20 D(6,2,12,13) -118.5572 -DE/DX = 0.0 ! ! D21 D(6,2,12,14) 62.3782 -DE/DX = 0.0 ! ! D22 D(1,7,8,10) 179.8491 -DE/DX = 0.0 ! ! D23 D(1,7,8,11) -0.3312 -DE/DX = 0.0 ! ! D24 D(9,7,8,10) 0.1883 -DE/DX = 0.0 ! ! D25 D(9,7,8,11) -179.9919 -DE/DX = 0.0 ! ! D26 D(2,12,13,15) -179.4393 -DE/DX = 0.0 ! ! D27 D(2,12,13,16) 0.6558 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) -0.413 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) 179.6822 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.140286 0.663764 -0.269023 2 6 0 -1.609780 0.911881 -0.176414 3 1 0 -3.336481 0.045420 -1.140857 4 1 0 -3.465930 0.115962 0.607397 5 1 0 -1.087411 -0.035202 -0.253922 6 1 0 -1.305236 1.524017 -1.021675 7 6 0 -3.912319 1.954375 -0.396101 8 6 0 -4.787445 2.400869 0.480201 9 1 0 -3.702318 2.531116 -1.281397 10 1 0 -5.306895 3.329606 0.339078 11 1 0 -5.022504 1.853548 1.374435 12 6 0 -1.231253 1.598678 1.112174 13 6 0 -0.400061 1.104200 2.005066 14 1 0 -1.702950 2.548782 1.287082 15 1 0 -0.168489 1.628086 2.912967 16 1 0 0.085637 0.155502 1.866261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553250 0.000000 3 H 1.086709 2.159260 0.000000 4 H 1.083625 2.166366 1.754458 0.000000 5 H 2.168657 1.084363 2.418981 2.534181 0.000000 6 H 2.161927 1.087163 2.515236 3.050425 1.751587 7 C 1.509259 2.537073 2.128465 2.141502 3.458141 8 C 2.508387 3.570124 3.206442 2.642609 4.490393 9 H 2.197222 2.867337 2.516401 3.075124 3.805184 10 H 3.488653 4.447447 4.105925 3.713307 5.429330 11 H 2.767541 3.865042 3.526853 2.455702 4.658742 12 C 2.534990 1.508453 3.452643 2.728925 2.134590 13 C 3.588077 2.501852 4.431750 3.511360 2.621777 14 H 2.835611 2.197713 3.850991 3.080370 3.070921 15 H 4.459434 3.483467 5.382796 4.298289 3.693255 16 H 3.901839 2.760266 4.556947 3.768280 2.430553 6 7 8 9 10 6 H 0.000000 7 C 2.715407 0.000000 8 C 3.892336 1.316475 0.000000 9 H 2.612988 1.077255 2.073087 0.000000 10 H 4.596202 2.092030 1.073450 2.416235 0.000000 11 H 4.434863 2.092241 1.074462 3.042274 1.825264 12 C 2.136436 3.096697 3.699919 3.564377 4.494958 13 C 3.186965 4.338704 4.822417 4.872558 5.639589 14 H 2.557083 2.840376 3.191715 3.254976 3.807469 15 H 4.096880 5.007261 5.277338 5.558425 5.993604 16 H 3.485331 4.933344 5.541639 5.468079 6.441011 11 12 13 14 15 11 H 0.000000 12 C 3.808848 0.000000 13 C 4.725060 1.316299 0.000000 14 H 3.392701 1.075076 2.073605 0.000000 15 H 5.096997 2.091217 1.073483 2.417799 0.000000 16 H 5.405401 2.094183 1.074801 3.043399 1.824466 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.659671 0.916479 -0.482098 2 6 0 0.702814 0.958148 0.262538 3 1 0 -1.010110 1.936422 -0.615683 4 1 0 -0.515391 0.482954 -1.464687 5 1 0 1.362757 1.659572 -0.235783 6 1 0 0.536025 1.325872 1.271936 7 6 0 -1.697056 0.135495 0.287161 8 6 0 -2.275856 -0.969789 -0.132891 9 1 0 -1.955780 0.539616 1.251644 10 1 0 -3.007518 -1.486156 0.458997 11 1 0 -2.043281 -1.402391 -1.088524 12 6 0 1.352464 -0.402150 0.317093 13 6 0 2.537812 -0.683503 -0.181340 14 1 0 0.772690 -1.174198 0.789948 15 1 0 2.954663 -1.671160 -0.125353 16 1 0 3.142909 0.061389 -0.665272 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0075036 1.9302329 1.6595830 ********************************************************************** 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 -- -11.17353 -11.16858 -11.16831 -11.16781 -11.15878 Alpha occ. eigenvalues -- -11.15412 -1.09976 -1.04993 -0.97708 -0.86554 Alpha occ. eigenvalues -- -0.76629 -0.74784 -0.65285 -0.63720 -0.60048 Alpha occ. eigenvalues -- -0.59746 -0.54804 -0.52247 -0.50762 -0.47398 Alpha occ. eigenvalues -- -0.46478 -0.36990 -0.35245 Alpha virt. eigenvalues -- 0.18422 0.19629 0.29151 0.30099 0.30627 Alpha virt. eigenvalues -- 0.30956 0.33291 0.35808 0.36382 0.37592 Alpha virt. eigenvalues -- 0.38115 0.38941 0.43552 0.50523 0.52540 Alpha virt. eigenvalues -- 0.59832 0.60600 0.86677 0.87429 0.94277 Alpha virt. eigenvalues -- 0.95010 0.96970 1.01303 1.02700 1.04079 Alpha virt. eigenvalues -- 1.08678 1.10366 1.11574 1.11995 1.14074 Alpha virt. eigenvalues -- 1.17224 1.19478 1.29576 1.31552 1.34792 Alpha virt. eigenvalues -- 1.34972 1.38375 1.40007 1.40321 1.43620 Alpha virt. eigenvalues -- 1.44693 1.53737 1.59662 1.63881 1.66025 Alpha virt. eigenvalues -- 1.73924 1.77062 2.01322 2.08157 2.33004 Alpha virt. eigenvalues -- 2.48421 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.455942 0.248856 0.386854 0.388728 -0.037504 -0.048722 2 C 0.248856 5.462618 -0.044835 -0.041349 0.393966 0.383742 3 H 0.386854 -0.044835 0.503820 -0.021919 -0.002192 -0.000457 4 H 0.388728 -0.041349 -0.021919 0.489422 -0.000744 0.003158 5 H -0.037504 0.393966 -0.002192 -0.000744 0.491665 -0.023283 6 H -0.048722 0.383742 -0.000457 0.003158 -0.023283 0.514265 7 C 0.270170 -0.091473 -0.048690 -0.048853 0.003525 -0.001454 8 C -0.078895 0.000615 0.001060 0.001849 -0.000048 0.000181 9 H -0.040632 0.000038 -0.000655 0.002209 -0.000037 0.001978 10 H 0.002579 -0.000071 -0.000063 0.000054 0.000001 0.000000 11 H -0.001786 0.000001 0.000055 0.002247 0.000000 0.000006 12 C -0.090467 0.265660 0.004085 -0.000314 -0.050608 -0.048373 13 C 0.000540 -0.080361 -0.000026 0.000863 0.001973 0.000664 14 H -0.001728 -0.039530 0.000020 0.000339 0.002172 -0.000047 15 H -0.000070 0.002671 0.000001 -0.000011 0.000058 -0.000066 16 H 0.000012 -0.001840 -0.000001 0.000046 0.002396 0.000083 7 8 9 10 11 12 1 C 0.270170 -0.078895 -0.040632 0.002579 -0.001786 -0.090467 2 C -0.091473 0.000615 0.000038 -0.000071 0.000001 0.265660 3 H -0.048690 0.001060 -0.000655 -0.000063 0.000055 0.004085 4 H -0.048853 0.001849 0.002209 0.000054 0.002247 -0.000314 5 H 0.003525 -0.000048 -0.000037 0.000001 0.000000 -0.050608 6 H -0.001454 0.000181 0.001978 0.000000 0.000006 -0.048373 7 C 5.288882 0.541974 0.397756 -0.051578 -0.054380 -0.000169 8 C 0.541974 5.195653 -0.041059 0.395995 0.399408 0.000109 9 H 0.397756 -0.041059 0.460408 -0.002096 0.002299 0.000154 10 H -0.051578 0.395995 -0.002096 0.466339 -0.021368 0.000002 11 H -0.054380 0.399408 0.002299 -0.021368 0.464950 0.000066 12 C -0.000169 0.000109 0.000154 0.000002 0.000066 5.290725 13 C 0.000198 0.000054 0.000000 0.000000 0.000004 0.544562 14 H 0.004260 0.001675 0.000078 0.000035 0.000050 0.394985 15 H 0.000001 0.000000 0.000000 0.000000 0.000000 -0.051777 16 H -0.000001 0.000000 0.000000 0.000000 0.000000 -0.054822 13 14 15 16 1 C 0.000540 -0.001728 -0.000070 0.000012 2 C -0.080361 -0.039530 0.002671 -0.001840 3 H -0.000026 0.000020 0.000001 -0.000001 4 H 0.000863 0.000339 -0.000011 0.000046 5 H 0.001973 0.002172 0.000058 0.002396 6 H 0.000664 -0.000047 -0.000066 0.000083 7 C 0.000198 0.004260 0.000001 -0.000001 8 C 0.000054 0.001675 0.000000 0.000000 9 H 0.000000 0.000078 0.000000 0.000000 10 H 0.000000 0.000035 0.000000 0.000000 11 H 0.000004 0.000050 0.000000 0.000000 12 C 0.544562 0.394985 -0.051777 -0.054822 13 C 5.195740 -0.038969 0.396780 0.399799 14 H -0.038969 0.441872 -0.001941 0.002189 15 H 0.396780 -0.001941 0.467842 -0.021969 16 H 0.399799 0.002189 -0.021969 0.472542 Mulliken atomic charges: 1 1 C -0.453879 2 C -0.458709 3 H 0.222944 4 H 0.224275 5 H 0.218661 6 H 0.218326 7 C -0.210167 8 C -0.418571 9 H 0.219558 10 H 0.210171 11 H 0.208448 12 C -0.203820 13 C -0.421822 14 H 0.234539 15 H 0.208480 16 H 0.201566 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.006660 2 C -0.021722 7 C 0.009391 8 C 0.000048 12 C 0.030719 13 C -0.011776 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 772.0311 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1587 Y= 0.2969 Z= 0.0518 Tot= 0.3406 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0489 YY= -37.4372 ZZ= -39.2197 XY= 0.8902 XZ= -2.1010 YZ= 0.1635 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1470 YY= 1.4647 ZZ= -0.3177 XY= 0.8902 XZ= -2.1010 YZ= 0.1635 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.7532 YYY= -0.4740 ZZZ= 0.0856 XYY= 0.1302 XXY= -4.9241 XXZ= -1.0497 XZZ= -4.0067 YZZ= 0.8155 YYZ= -0.1328 XYZ= -1.8094 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -768.8160 YYYY= -212.9039 ZZZZ= -89.9986 XXXY= 11.2229 XXXZ= -30.2863 YYYX= -2.8055 YYYZ= -1.4223 ZZZX= -2.5785 ZZZY= 2.9704 XXYY= -148.5281 XXZZ= -145.8749 YYZZ= -50.9611 XXYZ= -1.3005 YYXZ= 0.0209 ZZXY= 3.3534 N-N= 2.176642192633D+02 E-N=-9.735452266380D+02 KE= 2.312810565764D+02 1|1|UNPC-CHWS-136|FOpt|RHF|3-21G|C6H10|MH2710|11-Mar-2013|0||# opt hf/ 3-21g geom=connectivity||hexadiene-gauche-opti||0,1|C,-3.1402857157,0. 6637637092,-0.2690231674|C,-1.6097800584,0.9118813718,-0.1764140261|H, -3.3364809882,0.0454196937,-1.1408570014|H,-3.4659302009,0.11596235,0. 6073966136|H,-1.0874114214,-0.0352024103,-0.2539220302|H,-1.3052360091 ,1.5240173064,-1.0216747577|C,-3.9123192319,1.954374969,-0.3961008778| C,-4.7874449527,2.4008694884,0.4802005545|H,-3.7023178093,2.5311156393 ,-1.2813968201|H,-5.306894833,3.3296060396,0.3390777675|H,-5.022503737 7,1.8535480859,1.3744348861|C,-1.2312528311,1.5986781045,1.1121738753| C,-0.4000612866,1.1042001921,2.0050660365|H,-1.7029498164,2.5487818075 ,1.2870818728|H,-0.1684887506,1.6280862539,2.9129665226|H,0.0856373928 ,0.155502479,1.8662606217||Version=EM64W-G09RevC.01|State=1-A|HF=-231. 6926612|RMSD=6.025e-009|RMSF=4.566e-006|Dipole=-0.0287831,-0.0378853,- 0.1252696|Quadrupole=-1.5854073,0.7987198,0.7866875,-1.3560838,-0.3912 286,-0.007467|PG=C01 [X(C6H10)]||@ IF YOU DON'T HAVE THE LAW - ARGUE THE FACTS. IF YOU DON'T HAVE THE FACTS - ARGUE THE LAW. IF YOU DON'T HAVE EITHER - POUND THE TABLE. Job cpu time: 0 days 0 hours 0 minutes 47.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 11 15:23:34 2013.