Entering Link 1 = C:\G09W\l1.exe PID= 5736. 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 29-Jan-2013 ****************************************** %mem=250MB -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -1.83479 0.32311 -0.14297 C -0.32375 0.40412 0.14301 H -1.99717 -0.21585 -1.05294 H -2.32376 -0.18267 0.66325 H 0.16523 0.9099 -0.66321 H -0.16136 0.94308 1.05298 C -2.40837 1.74576 -0.27963 H -1.79153 2.53808 -0.64928 C 0.24983 -1.01853 0.27966 H -0.36701 -1.81085 0.64932 C -3.69436 1.99419 0.06831 H -4.3112 1.20188 0.43797 H -4.09289 2.98266 -0.02664 C 1.53583 -1.26696 -0.06827 H 2.15267 -0.47465 -0.43793 H 1.93435 -2.25543 0.02667 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(2,9) 1.54 estimate D2E/DX2 ! ! R8 R(7,8) 1.07 estimate D2E/DX2 ! ! R9 R(7,11) 1.3552 estimate D2E/DX2 ! ! R10 R(9,10) 1.07 estimate D2E/DX2 ! ! R11 R(9,14) 1.3552 estimate D2E/DX2 ! ! R12 R(11,12) 1.07 estimate D2E/DX2 ! ! R13 R(11,13) 1.07 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 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(1,2,9) 109.4712 estimate D2E/DX2 ! ! A10 A(5,2,6) 109.4712 estimate D2E/DX2 ! ! A11 A(5,2,9) 109.4712 estimate D2E/DX2 ! ! A12 A(6,2,9) 109.4712 estimate D2E/DX2 ! ! A13 A(1,7,8) 120.0 estimate D2E/DX2 ! ! A14 A(1,7,11) 120.0 estimate D2E/DX2 ! ! A15 A(8,7,11) 120.0 estimate D2E/DX2 ! ! A16 A(2,9,10) 120.0 estimate D2E/DX2 ! ! A17 A(2,9,14) 120.0 estimate D2E/DX2 ! ! A18 A(10,9,14) 120.0 estimate D2E/DX2 ! ! A19 A(7,11,12) 120.0 estimate D2E/DX2 ! ! A20 A(7,11,13) 120.0 estimate D2E/DX2 ! ! A21 A(12,11,13) 120.0 estimate D2E/DX2 ! ! A22 A(9,14,15) 120.0 estimate D2E/DX2 ! ! A23 A(9,14,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(3,1,2,5) 60.0 estimate D2E/DX2 ! ! D2 D(3,1,2,6) -180.0 estimate D2E/DX2 ! ! D3 D(3,1,2,9) -60.0 estimate D2E/DX2 ! ! D4 D(4,1,2,5) 180.0 estimate D2E/DX2 ! ! D5 D(4,1,2,6) -60.0 estimate D2E/DX2 ! ! D6 D(4,1,2,9) 60.0 estimate D2E/DX2 ! ! D7 D(7,1,2,5) -60.0 estimate D2E/DX2 ! ! D8 D(7,1,2,6) 60.0 estimate D2E/DX2 ! ! D9 D(7,1,2,9) 180.0 estimate D2E/DX2 ! ! D10 D(2,1,7,8) 30.0 estimate D2E/DX2 ! ! D11 D(2,1,7,11) -150.0 estimate D2E/DX2 ! ! D12 D(3,1,7,8) -90.0 estimate D2E/DX2 ! ! D13 D(3,1,7,11) 90.0 estimate D2E/DX2 ! ! D14 D(4,1,7,8) 150.0 estimate D2E/DX2 ! ! D15 D(4,1,7,11) -30.0 estimate D2E/DX2 ! ! D16 D(1,2,9,10) -30.0 estimate D2E/DX2 ! ! D17 D(1,2,9,14) 150.0 estimate D2E/DX2 ! ! D18 D(5,2,9,10) -150.0 estimate D2E/DX2 ! ! D19 D(5,2,9,14) 30.0 estimate D2E/DX2 ! ! D20 D(6,2,9,10) 90.0 estimate D2E/DX2 ! ! D21 D(6,2,9,14) -90.0 estimate D2E/DX2 ! ! D22 D(1,7,11,12) 0.0001 estimate D2E/DX2 ! ! D23 D(1,7,11,13) 180.0 estimate D2E/DX2 ! ! D24 D(8,7,11,12) -179.9999 estimate D2E/DX2 ! ! D25 D(8,7,11,13) 0.0 estimate D2E/DX2 ! ! D26 D(2,9,14,15) 0.0002 estimate D2E/DX2 ! ! D27 D(2,9,14,16) -179.9998 estimate D2E/DX2 ! ! D28 D(10,9,14,15) -179.9998 estimate D2E/DX2 ! ! D29 D(10,9,14,16) 0.0002 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 -1.834789 0.323111 -0.142972 2 6 0 -0.323745 0.404119 0.143009 3 1 0 -1.997175 -0.215853 -1.052944 4 1 0 -2.323760 -0.182675 0.663246 5 1 0 0.165226 0.909905 -0.663210 6 1 0 -0.161360 0.943083 1.052980 7 6 0 -2.408365 1.745762 -0.279626 8 1 0 -1.791527 2.538078 -0.649284 9 6 0 0.249831 -1.018532 0.279662 10 1 0 -0.367007 -1.810848 0.649320 11 6 0 -3.694363 1.994194 0.068307 12 1 0 -4.311201 1.201879 0.437967 13 1 0 -4.092887 2.982660 -0.026639 14 6 0 1.535829 -1.266964 -0.068271 15 1 0 2.152668 -0.474648 -0.437927 16 1 0 1.934352 -2.255431 0.026672 --------------------------------------------------------------------- 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 3.024610 0.000000 6 H 2.148263 1.070000 3.024610 2.468846 1.747303 7 C 1.540000 2.514809 2.148263 2.148263 2.732978 8 H 2.272510 2.708485 2.790944 3.067328 2.545589 9 C 2.514809 1.540000 2.732978 2.732978 2.148263 10 H 2.708485 2.272510 2.845902 2.545589 3.067328 11 C 2.509019 3.727598 3.003658 2.640315 4.075197 12 H 2.691159 4.077159 3.096368 2.432624 4.619116 13 H 3.490808 4.569911 3.959267 3.691218 4.778395 14 C 3.727598 2.509019 3.815302 4.075197 2.640315 15 H 4.077159 2.691159 4.203143 4.619117 2.432625 16 H 4.569910 3.490808 4.558766 4.778395 3.691218 6 7 8 9 10 6 H 0.000000 7 C 2.732978 0.000000 8 H 2.845902 1.070000 0.000000 9 C 2.148263 3.875582 4.204707 0.000000 10 H 2.790944 4.204707 4.756972 1.070000 0.000000 11 C 3.815302 1.355200 2.105120 4.967682 5.087949 12 H 4.203141 2.105120 3.052261 5.075263 4.967681 13 H 4.558767 2.105120 2.425200 5.912914 6.108749 14 C 3.003658 4.967682 5.087949 1.355200 2.105120 15 H 3.096367 5.075264 4.967682 2.105120 3.052261 16 H 3.959268 5.912914 6.108749 2.105120 2.425200 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.853294 0.000000 14 C 6.165121 6.367042 7.052906 0.000000 15 H 6.367042 6.734948 7.150461 1.070000 0.000000 16 H 7.052906 7.150460 7.985489 1.070000 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.604112 -0.413094 0.239379 2 6 0 -0.604112 0.413094 -0.239379 3 1 0 0.453883 -0.707971 1.256914 4 1 0 0.705598 -1.284486 -0.373219 5 1 0 -0.705598 1.284486 0.373219 6 1 0 -0.453883 0.707971 -1.256914 7 6 0 1.882488 0.439272 0.135328 8 1 0 1.827576 1.501943 0.247649 9 6 0 -1.882488 -0.439272 -0.135328 10 1 0 -1.827576 -1.501943 -0.247649 11 6 0 3.077006 -0.156562 -0.098496 12 1 0 3.131918 -1.219232 -0.210819 13 1 0 3.965228 0.435667 -0.170792 14 6 0 -3.077006 0.156562 0.098496 15 1 0 -3.131918 1.219233 0.210814 16 1 0 -3.965228 -0.435667 0.170795 --------------------------------------------------------------------- Rotational constants (GHZ): 18.4753029 1.3077883 1.2564107 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 210.9458805125 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) = -231.680294535 A.U. after 11 cycles Convg = 0.5231D-08 -V/T = 2.0024 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17775 -11.17767 -11.16606 -11.16587 -11.16000 Alpha occ. eigenvalues -- -11.15999 -1.09393 -1.04196 -0.97178 -0.85583 Alpha occ. eigenvalues -- -0.77345 -0.75196 -0.64559 -0.63883 -0.61240 Alpha occ. eigenvalues -- -0.57884 -0.55870 -0.52410 -0.50411 -0.49123 Alpha occ. eigenvalues -- -0.45671 -0.35517 -0.35105 Alpha virt. eigenvalues -- 0.17150 0.18763 0.28700 0.29418 0.29650 Alpha virt. eigenvalues -- 0.31809 0.32573 0.34126 0.36496 0.38612 Alpha virt. eigenvalues -- 0.38880 0.39510 0.45564 0.48310 0.51535 Alpha virt. eigenvalues -- 0.57147 0.57991 0.87976 0.90507 0.94503 Alpha virt. eigenvalues -- 0.96264 0.99667 0.99825 1.00956 1.03597 Alpha virt. eigenvalues -- 1.07069 1.09959 1.10139 1.10410 1.13376 Alpha virt. eigenvalues -- 1.19881 1.22898 1.28471 1.32257 1.33573 Alpha virt. eigenvalues -- 1.37416 1.38031 1.39345 1.41156 1.44614 Alpha virt. eigenvalues -- 1.45057 1.45400 1.61935 1.66986 1.68049 Alpha virt. eigenvalues -- 1.75404 1.76053 2.01746 2.04948 2.16767 Alpha virt. eigenvalues -- 2.57588 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.451121 0.235494 0.382889 0.392744 -0.044334 -0.046820 2 C 0.235494 5.451121 -0.046820 -0.044334 0.392744 0.382889 3 H 0.382889 -0.046820 0.492632 -0.022753 -0.001510 0.003303 4 H 0.392744 -0.044334 -0.022753 0.490198 0.003005 -0.001510 5 H -0.044334 0.392744 -0.001510 0.003005 0.490198 -0.022753 6 H -0.046820 0.382889 0.003303 -0.001510 -0.022753 0.492632 7 C 0.277539 -0.079870 -0.045504 -0.045351 -0.001007 0.000297 8 H -0.032422 -0.002282 0.001060 0.001724 0.001669 0.000477 9 C -0.079870 0.277539 0.000297 -0.001007 -0.045351 -0.045504 10 H -0.002282 -0.032422 0.000477 0.001669 0.001724 0.001060 11 C -0.085311 0.002974 -0.001327 -0.000133 0.000064 0.000133 12 H -0.001583 0.000020 0.000271 0.001584 0.000001 0.000007 13 H 0.002666 -0.000074 -0.000059 0.000062 0.000001 -0.000003 14 C 0.002974 -0.085311 0.000133 0.000064 -0.000133 -0.001327 15 H 0.000020 -0.001583 0.000007 0.000001 0.001584 0.000271 16 H -0.000074 0.002666 -0.000003 0.000001 0.000062 -0.000059 7 8 9 10 11 12 1 C 0.277539 -0.032422 -0.079870 -0.002282 -0.085311 -0.001583 2 C -0.079870 -0.002282 0.277539 -0.032422 0.002974 0.000020 3 H -0.045504 0.001060 0.000297 0.000477 -0.001327 0.000271 4 H -0.045351 0.001724 -0.001007 0.001669 -0.000133 0.001584 5 H -0.001007 0.001669 -0.045351 0.001724 0.000064 0.000001 6 H 0.000297 0.000477 -0.045504 0.001060 0.000133 0.000007 7 C 5.278820 0.398196 0.004563 0.000020 0.540405 -0.054113 8 H 0.398196 0.446657 0.000020 0.000001 -0.038773 0.001977 9 C 0.004563 0.000020 5.278820 0.398196 -0.000074 0.000000 10 H 0.000020 0.000001 0.398196 0.446657 0.000000 0.000000 11 C 0.540405 -0.038773 -0.000074 0.000000 5.213514 0.400332 12 H -0.054113 0.001977 0.000000 0.000000 0.400332 0.463262 13 H -0.051049 -0.001300 0.000000 0.000000 0.393662 -0.018968 14 C -0.000074 0.000000 0.540405 -0.038773 0.000000 0.000000 15 H 0.000000 0.000000 -0.054113 0.001977 0.000000 0.000000 16 H 0.000000 0.000000 -0.051049 -0.001300 0.000000 0.000000 13 14 15 16 1 C 0.002666 0.002974 0.000020 -0.000074 2 C -0.000074 -0.085311 -0.001583 0.002666 3 H -0.000059 0.000133 0.000007 -0.000003 4 H 0.000062 0.000064 0.000001 0.000001 5 H 0.000001 -0.000133 0.001584 0.000062 6 H -0.000003 -0.001327 0.000271 -0.000059 7 C -0.051049 -0.000074 0.000000 0.000000 8 H -0.001300 0.000000 0.000000 0.000000 9 C 0.000000 0.540405 -0.054113 -0.051049 10 H 0.000000 -0.038773 0.001977 -0.001300 11 C 0.393662 0.000000 0.000000 0.000000 12 H -0.018968 0.000000 0.000000 0.000000 13 H 0.465117 0.000000 0.000000 0.000000 14 C 0.000000 5.213514 0.400332 0.393662 15 H 0.000000 0.400332 0.463262 -0.018968 16 H 0.000000 0.393662 -0.018968 0.465117 Mulliken atomic charges: 1 1 C -0.452752 2 C -0.452752 3 H 0.236906 4 H 0.224036 5 H 0.224036 6 H 0.236906 7 C -0.222873 8 H 0.222995 9 C -0.222873 10 H 0.222995 11 C -0.425466 12 H 0.207209 13 H 0.209944 14 C -0.425466 15 H 0.207209 16 H 0.209944 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008191 2 C 0.008190 7 C 0.000122 9 C 0.000122 11 C -0.008312 14 C -0.008312 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 948.8990 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.3386 YY= -35.9930 ZZ= -42.3036 XY= 0.1693 XZ= -0.7875 YZ= 0.7655 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1268 YY= 3.2187 ZZ= -3.0919 XY= 0.1693 XZ= -0.7875 YZ= 0.7655 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1086.3572 YYYY= -104.5913 ZZZZ= -63.6176 XXXY= 10.6687 XXXZ= -18.9093 YYYX= -0.5440 YYYZ= 3.7502 ZZZX= 0.2718 ZZZY= -1.0095 XXYY= -193.3240 XXZZ= -231.2060 YYZZ= -29.9209 XXYZ= 3.6347 YYXZ= -1.0083 ZZXY= -1.4116 N-N= 2.109458805125D+02 E-N=-9.599511013188D+02 KE= 2.311246842139D+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 0.010378333 0.035695900 -0.002879356 2 6 -0.010378272 -0.035695852 0.002879501 3 1 -0.001173680 -0.006650101 -0.008704404 4 1 -0.006155610 -0.004762680 0.005406042 5 1 0.006155603 0.004762663 -0.005406035 6 1 0.001173661 0.006650125 0.008704399 7 6 -0.056700090 -0.012941107 0.019068046 8 1 0.004347829 -0.000623986 -0.002365125 9 6 0.056700094 0.012941081 -0.019068058 10 1 -0.004347875 0.000623956 0.002364964 11 6 0.052253501 -0.001548228 -0.015301793 12 1 -0.004710291 0.001603625 0.001681202 13 1 -0.005681500 0.000162244 0.001327938 14 6 -0.052253473 0.001548248 0.015301878 15 1 0.004710228 -0.001603670 -0.001681396 16 1 0.005681544 -0.000162219 -0.001327802 ------------------------------------------------------------------- Cartesian Forces: Max 0.056700094 RMS 0.018709220 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.042840194 RMS 0.009138563 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01215 0.01215 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-1.52786278D-02 EMin= 2.36824079D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04012019 RMS(Int)= 0.00112764 Iteration 2 RMS(Cart)= 0.00151541 RMS(Int)= 0.00011743 Iteration 3 RMS(Cart)= 0.00000094 RMS(Int)= 0.00011743 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 0.00705 0.00000 0.02348 0.02348 2.93366 R2 2.02201 0.01093 0.00000 0.02820 0.02820 2.05021 R3 2.02201 0.00914 0.00000 0.02358 0.02358 2.04558 R4 2.91018 -0.00881 0.00000 -0.02934 -0.02934 2.88084 R5 2.02201 0.00914 0.00000 0.02358 0.02358 2.04558 R6 2.02201 0.01093 0.00000 0.02820 0.02820 2.05021 R7 2.91018 -0.00881 0.00000 -0.02934 -0.02934 2.88084 R8 2.02201 0.00286 0.00000 0.00738 0.00738 2.02939 R9 2.56096 -0.04284 0.00000 -0.07725 -0.07725 2.48371 R10 2.02201 0.00286 0.00000 0.00738 0.00738 2.02939 R11 2.56096 -0.04284 0.00000 -0.07725 -0.07725 2.48371 R12 2.02201 0.00211 0.00000 0.00544 0.00544 2.02745 R13 2.02201 0.00215 0.00000 0.00554 0.00554 2.02755 R14 2.02201 0.00211 0.00000 0.00544 0.00544 2.02745 R15 2.02201 0.00215 0.00000 0.00554 0.00554 2.02755 A1 1.91063 -0.00350 0.00000 -0.01233 -0.01260 1.89803 A2 1.91063 -0.00185 0.00000 -0.00238 -0.00238 1.90825 A3 1.91063 0.01157 0.00000 0.05541 0.05523 1.96586 A4 1.91063 0.00068 0.00000 -0.01752 -0.01778 1.89286 A5 1.91063 -0.00255 0.00000 -0.00395 -0.00416 1.90647 A6 1.91063 -0.00436 0.00000 -0.01922 -0.01951 1.89112 A7 1.91063 -0.00185 0.00000 -0.00238 -0.00238 1.90825 A8 1.91063 -0.00350 0.00000 -0.01233 -0.01261 1.89803 A9 1.91063 0.01157 0.00000 0.05541 0.05523 1.96586 A10 1.91063 0.00068 0.00000 -0.01752 -0.01778 1.89286 A11 1.91063 -0.00436 0.00000 -0.01922 -0.01951 1.89112 A12 1.91063 -0.00255 0.00000 -0.00395 -0.00416 1.90647 A13 2.09440 -0.01191 0.00000 -0.05643 -0.05643 2.03796 A14 2.09440 0.01585 0.00000 0.06735 0.06734 2.16174 A15 2.09440 -0.00393 0.00000 -0.01092 -0.01092 2.08347 A16 2.09440 -0.01191 0.00000 -0.05643 -0.05643 2.03796 A17 2.09440 0.01585 0.00000 0.06735 0.06734 2.16174 A18 2.09440 -0.00393 0.00000 -0.01092 -0.01092 2.08347 A19 2.09440 0.00280 0.00000 0.01596 0.01596 2.11035 A20 2.09440 0.00407 0.00000 0.02324 0.02324 2.11764 A21 2.09440 -0.00687 0.00000 -0.03920 -0.03920 2.05519 A22 2.09440 0.00280 0.00000 0.01596 0.01596 2.11035 A23 2.09440 0.00407 0.00000 0.02324 0.02324 2.11764 A24 2.09440 -0.00687 0.00000 -0.03920 -0.03920 2.05519 D1 1.04720 0.00244 0.00000 0.03047 0.03052 1.07772 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -1.04720 0.00182 0.00000 0.02154 0.02143 -1.02577 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -1.04720 -0.00244 0.00000 -0.03047 -0.03052 -1.07772 D6 1.04720 -0.00061 0.00000 -0.00894 -0.00909 1.03810 D7 -1.04720 0.00061 0.00000 0.00894 0.00909 -1.03810 D8 1.04720 -0.00182 0.00000 -0.02154 -0.02143 1.02577 D9 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D10 0.52360 0.00054 0.00000 0.04518 0.04534 0.56894 D11 -2.61799 0.00039 0.00000 0.03991 0.04011 -2.57788 D12 -1.57080 -0.00071 0.00000 0.02878 0.02873 -1.54206 D13 1.57080 -0.00085 0.00000 0.02350 0.02351 1.59430 D14 2.61799 0.00269 0.00000 0.06443 0.06424 2.68223 D15 -0.52360 0.00255 0.00000 0.05915 0.05902 -0.46458 D16 -0.52360 -0.00054 0.00000 -0.04518 -0.04534 -0.56894 D17 2.61799 -0.00039 0.00000 -0.03991 -0.04011 2.57788 D18 -2.61799 -0.00269 0.00000 -0.06443 -0.06424 -2.68223 D19 0.52360 -0.00255 0.00000 -0.05915 -0.05902 0.46458 D20 1.57080 0.00071 0.00000 -0.02878 -0.02873 1.54206 D21 -1.57080 0.00085 0.00000 -0.02350 -0.02351 -1.59430 D22 0.00000 0.00053 0.00000 0.01353 0.01357 0.01357 D23 3.14159 0.00041 0.00000 0.01074 0.01078 -3.13082 D24 -3.14159 0.00039 0.00000 0.00826 0.00822 -3.13337 D25 0.00000 0.00027 0.00000 0.00546 0.00543 0.00543 D26 0.00000 -0.00053 0.00000 -0.01354 -0.01357 -0.01357 D27 -3.14159 -0.00041 0.00000 -0.01074 -0.01078 3.13082 D28 -3.14159 -0.00039 0.00000 -0.00826 -0.00822 3.13337 D29 0.00000 -0.00027 0.00000 -0.00547 -0.00543 -0.00542 Item Value Threshold Converged? Maximum Force 0.042840 0.000450 NO RMS Force 0.009139 0.000300 NO Maximum Displacement 0.096829 0.001800 NO RMS Displacement 0.039601 0.001200 NO Predicted change in Energy=-8.207755D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.839165 0.338934 -0.156350 2 6 0 -0.319369 0.388296 0.156387 3 1 0 -1.986279 -0.197581 -1.087784 4 1 0 -2.350174 -0.197838 0.632637 5 1 0 0.191640 0.925068 -0.632600 6 1 0 -0.172255 0.924811 1.087820 7 6 0 -2.459605 1.726572 -0.272718 8 1 0 -1.832729 2.505298 -0.665006 9 6 0 0.301071 -0.999342 0.272755 10 1 0 -0.325805 -1.778068 0.665042 11 6 0 -3.697006 2.006574 0.070617 12 1 0 -4.342408 1.249384 0.472101 13 1 0 -4.095568 2.996832 -0.037653 14 6 0 1.538472 -1.279344 -0.070581 15 1 0 2.183874 -0.522154 -0.472065 16 1 0 1.937034 -2.269602 0.037688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552424 0.000000 3 H 1.084924 2.160972 0.000000 4 H 1.082476 2.166689 1.758484 0.000000 5 H 2.166688 1.082476 2.492161 3.053288 0.000000 6 H 2.160972 1.084924 3.046917 2.492161 1.758484 7 C 1.524476 2.560414 2.142600 2.129553 2.793031 8 H 2.225288 2.728853 2.740050 3.042790 2.568316 9 C 2.560414 1.524476 2.779542 2.793031 2.129553 10 H 2.728853 2.225288 2.885743 2.568316 3.042790 11 C 2.506813 3.746279 3.021056 2.643720 4.097040 12 H 2.736803 4.126256 3.174632 2.467634 4.677941 13 H 3.488534 4.593668 3.969401 3.701568 4.798575 14 C 3.746279 2.506813 3.824759 4.097040 2.643720 15 H 4.126256 2.736804 4.227840 4.677941 2.467634 16 H 4.593668 3.488534 4.577373 4.798575 3.701568 6 7 8 9 10 6 H 0.000000 7 C 2.779542 0.000000 8 H 2.885743 1.073907 0.000000 9 C 2.142600 3.917841 4.208919 0.000000 10 H 2.740050 4.208919 4.731497 1.073907 0.000000 11 C 3.824759 1.314322 2.065283 5.006097 5.103121 12 H 4.227840 2.080243 3.028006 5.163177 5.033467 13 H 4.577373 2.084512 2.399087 5.949470 6.124097 14 C 3.021056 5.006097 5.103121 1.314322 2.065283 15 H 3.174632 5.163177 5.033467 2.080243 3.028006 16 H 3.969402 5.949470 6.124097 2.084512 2.399087 11 12 13 14 15 11 C 0.000000 12 H 1.072879 0.000000 13 H 1.072933 1.836941 0.000000 14 C 6.182833 6.424462 7.073130 0.000000 15 H 6.424462 6.828041 7.211336 1.072879 0.000000 16 H 7.073130 7.211335 8.008326 1.072933 1.836941 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 0.618239 -0.396741 0.250762 2 6 0 -0.618239 0.396741 -0.250762 3 1 0 0.458293 -0.672841 1.287702 4 1 0 0.723619 -1.302451 -0.332624 5 1 0 -0.723619 1.302451 0.332624 6 1 0 -0.458293 0.672841 -1.287703 7 6 0 1.912591 0.400635 0.137312 8 1 0 1.838846 1.463815 0.269546 9 6 0 -1.912591 -0.400635 -0.137312 10 1 0 -1.838846 -1.463815 -0.269546 11 6 0 3.086559 -0.139233 -0.103073 12 1 0 3.187526 -1.197661 -0.246617 13 1 0 3.974190 0.460309 -0.165083 14 6 0 -3.086559 0.139233 0.103073 15 1 0 -3.187526 1.197661 0.246617 16 1 0 -3.974190 -0.460310 0.165084 --------------------------------------------------------------------- Rotational constants (GHZ): 19.3162847 1.2881836 1.2438668 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 211.2487321363 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) = -231.688455770 A.U. after 11 cycles Convg = 0.3017D-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 0.002688962 0.006600580 -0.000199912 2 6 -0.002688974 -0.006600587 0.000199906 3 1 0.000140073 -0.001102607 -0.000390059 4 1 -0.000562779 -0.003163738 -0.000445975 5 1 0.000562785 0.003163751 0.000445970 6 1 -0.000140057 0.001102579 0.000390055 7 6 0.003690394 -0.005258923 0.001019477 8 1 0.002049256 0.000028728 -0.002145423 9 6 -0.003690391 0.005258943 -0.001019432 10 1 -0.002049265 -0.000028733 0.002145403 11 6 0.001507566 0.000612777 0.000513801 12 1 -0.002955947 0.001126278 0.000923604 13 1 -0.001996775 -0.000738342 0.000475712 14 6 -0.001507573 -0.000612770 -0.000513826 15 1 0.002955943 -0.001126282 -0.000923615 16 1 0.001996783 0.000738348 -0.000475686 ------------------------------------------------------------------- Cartesian Forces: Max 0.006600587 RMS 0.002348744 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004843778 RMS 0.001850570 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= -8.16D-03 DEPred=-8.21D-03 R= 9.94D-01 SS= 1.41D+00 RLast= 2.73D-01 DXNew= 5.0454D-01 8.1820D-01 Trust test= 9.94D-01 RLast= 2.73D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00237 0.00237 0.01243 0.01243 Eigenvalues --- 0.02678 0.02681 0.02681 0.02682 0.03992 Eigenvalues --- 0.03997 0.05280 0.05322 0.09184 0.09220 Eigenvalues --- 0.12744 0.12789 0.14673 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16031 0.20961 0.22000 Eigenvalues --- 0.22014 0.23579 0.27788 0.28519 0.29063 Eigenvalues --- 0.36620 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37419 Eigenvalues --- 0.53930 0.60647 RFO step: Lambda=-2.53124624D-03 EMin= 2.34634047D-03 Quartic linear search produced a step of 0.05130. Iteration 1 RMS(Cart)= 0.08693811 RMS(Int)= 0.00282822 Iteration 2 RMS(Cart)= 0.00384258 RMS(Int)= 0.00003187 Iteration 3 RMS(Cart)= 0.00000545 RMS(Int)= 0.00003155 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003155 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93366 -0.00435 0.00120 -0.01500 -0.01380 2.91986 R2 2.05021 0.00086 0.00145 0.00322 0.00466 2.05487 R3 2.04558 0.00151 0.00121 0.00487 0.00608 2.05166 R4 2.88084 -0.00484 -0.00150 -0.01828 -0.01978 2.86106 R5 2.04558 0.00151 0.00121 0.00487 0.00608 2.05166 R6 2.05021 0.00086 0.00145 0.00322 0.00466 2.05487 R7 2.88084 -0.00484 -0.00150 -0.01828 -0.01978 2.86106 R8 2.02939 0.00200 0.00038 0.00575 0.00613 2.03552 R9 2.48371 0.00396 -0.00396 0.00519 0.00123 2.48494 R10 2.02939 0.00200 0.00038 0.00575 0.00613 2.03552 R11 2.48371 0.00396 -0.00396 0.00519 0.00123 2.48494 R12 2.02745 0.00133 0.00028 0.00383 0.00411 2.03156 R13 2.02755 0.00001 0.00028 0.00020 0.00048 2.02803 R14 2.02745 0.00133 0.00028 0.00383 0.00411 2.03156 R15 2.02755 0.00001 0.00028 0.00020 0.00048 2.02803 A1 1.89803 0.00098 -0.00065 -0.00007 -0.00073 1.89729 A2 1.90825 0.00016 -0.00012 -0.00032 -0.00044 1.90782 A3 1.96586 -0.00319 0.00283 -0.01114 -0.00831 1.95755 A4 1.89286 -0.00127 -0.00091 -0.01361 -0.01457 1.87829 A5 1.90647 0.00096 -0.00021 0.00354 0.00330 1.90978 A6 1.89112 0.00239 -0.00100 0.02129 0.02027 1.91139 A7 1.90825 0.00016 -0.00012 -0.00032 -0.00044 1.90782 A8 1.89803 0.00098 -0.00065 -0.00007 -0.00073 1.89729 A9 1.96586 -0.00319 0.00283 -0.01114 -0.00831 1.95755 A10 1.89286 -0.00127 -0.00091 -0.01361 -0.01457 1.87829 A11 1.89112 0.00239 -0.00100 0.02129 0.02027 1.91139 A12 1.90647 0.00096 -0.00021 0.00354 0.00330 1.90978 A13 2.03796 -0.00288 -0.00289 -0.01796 -0.02088 2.01708 A14 2.16174 0.00225 0.00345 0.01231 0.01573 2.17747 A15 2.08347 0.00063 -0.00056 0.00558 0.00499 2.08847 A16 2.03796 -0.00288 -0.00289 -0.01796 -0.02088 2.01708 A17 2.16174 0.00225 0.00345 0.01231 0.01573 2.17747 A18 2.08347 0.00063 -0.00056 0.00559 0.00499 2.08847 A19 2.11035 0.00261 0.00082 0.01705 0.01786 2.12821 A20 2.11764 0.00088 0.00119 0.00620 0.00739 2.12503 A21 2.05519 -0.00349 -0.00201 -0.02323 -0.02525 2.02994 A22 2.11035 0.00261 0.00082 0.01705 0.01786 2.12821 A23 2.11764 0.00088 0.00119 0.00620 0.00739 2.12503 A24 2.05519 -0.00349 -0.00201 -0.02323 -0.02525 2.02994 D1 1.07772 0.00087 0.00157 0.01662 0.01818 1.09590 D2 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 -1.02577 -0.00018 0.00110 -0.00281 -0.00171 -1.02748 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -1.07772 -0.00087 -0.00157 -0.01662 -0.01818 -1.09590 D6 1.03810 -0.00105 -0.00047 -0.01943 -0.01989 1.01821 D7 -1.03810 0.00105 0.00047 0.01943 0.01989 -1.01821 D8 1.02577 0.00018 -0.00110 0.00281 0.00171 1.02748 D9 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D10 0.56894 0.00090 0.00233 0.16081 0.16310 0.73204 D11 -2.57788 0.00069 0.00206 0.14610 0.14821 -2.42967 D12 -1.54206 0.00108 0.00147 0.16575 0.16719 -1.37487 D13 1.59430 0.00087 0.00121 0.15104 0.15230 1.74661 D14 2.68223 0.00071 0.00330 0.16791 0.17114 2.85337 D15 -0.46458 0.00049 0.00303 0.15320 0.15625 -0.30833 D16 -0.56894 -0.00090 -0.00233 -0.16081 -0.16310 -0.73204 D17 2.57788 -0.00069 -0.00206 -0.14610 -0.14821 2.42967 D18 -2.68223 -0.00071 -0.00330 -0.16791 -0.17114 -2.85337 D19 0.46458 -0.00049 -0.00303 -0.15320 -0.15625 0.30833 D20 1.54206 -0.00108 -0.00147 -0.16575 -0.16719 1.37487 D21 -1.59430 -0.00087 -0.00121 -0.15104 -0.15230 -1.74661 D22 0.01357 0.00028 0.00070 0.01346 0.01422 0.02779 D23 -3.13082 0.00041 0.00055 0.01804 0.01865 -3.11217 D24 -3.13337 0.00006 0.00042 -0.00167 -0.00131 -3.13468 D25 0.00543 0.00018 0.00028 0.00290 0.00312 0.00855 D26 -0.01357 -0.00028 -0.00070 -0.01346 -0.01422 -0.02779 D27 3.13082 -0.00041 -0.00055 -0.01804 -0.01865 3.11217 D28 3.13337 -0.00006 -0.00042 0.00167 0.00131 3.13468 D29 -0.00542 -0.00018 -0.00028 -0.00290 -0.00312 -0.00855 Item Value Threshold Converged? Maximum Force 0.004844 0.000450 NO RMS Force 0.001851 0.000300 NO Maximum Displacement 0.222250 0.001800 NO RMS Displacement 0.087193 0.001200 NO Predicted change in Energy=-1.725013D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.822817 0.327607 -0.206596 2 6 0 -0.335717 0.399623 0.206632 3 1 0 -1.893932 -0.178144 -1.166585 4 1 0 -2.368766 -0.267082 0.519362 5 1 0 0.210232 0.994312 -0.519325 6 1 0 -0.264602 0.905374 1.166621 7 6 0 -2.453140 1.700069 -0.312699 8 1 0 -1.845883 2.455495 -0.782615 9 6 0 0.294606 -0.972840 0.312735 10 1 0 -0.312651 -1.728265 0.782652 11 6 0 -3.663801 2.003114 0.101566 12 1 0 -4.298609 1.279790 0.580696 13 1 0 -4.073111 2.987474 -0.021867 14 6 0 1.505267 -1.275884 -0.101529 15 1 0 2.140075 -0.552560 -0.580660 16 1 0 1.914576 -2.260244 0.021903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545124 0.000000 3 H 1.087391 2.155824 0.000000 4 H 1.085693 2.162310 1.753794 0.000000 5 H 2.162310 1.085693 2.494214 3.053067 0.000000 6 H 2.155824 1.087391 3.045091 2.494214 1.753794 7 C 1.514008 2.538571 2.137644 2.137552 2.763030 8 H 2.204595 2.736022 2.661916 3.062838 2.536136 9 C 2.538571 1.514008 2.758555 2.763030 2.137552 10 H 2.736022 2.204595 2.950059 2.536135 3.062838 11 C 2.508289 3.695723 3.081969 2.646783 4.051089 12 H 2.766953 4.076657 3.310745 2.474040 4.649859 13 H 3.488960 4.551625 4.010029 3.713469 4.750492 14 C 3.695723 2.508289 3.727457 4.051089 2.646783 15 H 4.076657 2.766953 4.093496 4.649859 2.474040 16 H 4.551625 3.488960 4.500265 4.750492 3.713469 6 7 8 9 10 6 H 0.000000 7 C 2.758555 0.000000 8 H 2.950059 1.077149 0.000000 9 C 2.137644 3.884033 4.187476 0.000000 10 H 2.661916 4.187476 4.722785 1.077149 0.000000 11 C 3.727457 1.314973 2.071534 4.956801 5.061351 12 H 4.093496 2.092976 3.042493 5.122867 4.997704 13 H 4.500265 2.089569 2.412941 5.905335 6.084940 14 C 3.081969 4.956801 5.061351 1.314973 2.071534 15 H 3.310745 5.122867 4.997704 2.092976 3.042493 16 H 4.010029 5.905335 6.084940 2.089569 2.412941 11 12 13 14 15 11 C 0.000000 12 H 1.075055 0.000000 13 H 1.073188 1.824860 0.000000 14 C 6.124732 6.378235 7.021457 0.000000 15 H 6.378235 6.794329 7.172710 1.075055 0.000000 16 H 7.021457 7.172710 7.961963 1.073188 1.824860 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 0.598169 -0.369612 0.320051 2 6 0 -0.598169 0.369612 -0.320051 3 1 0 0.391499 -0.517550 1.377322 4 1 0 0.699684 -1.349983 -0.135249 5 1 0 -0.699684 1.349983 0.135249 6 1 0 -0.391499 0.517550 -1.377322 7 6 0 1.893882 0.397624 0.162899 8 1 0 1.827063 1.460702 0.323060 9 6 0 -1.893882 -0.397624 -0.162899 10 1 0 -1.827063 -1.460702 -0.323059 11 6 0 3.056347 -0.145197 -0.125498 12 1 0 3.163817 -1.200779 -0.298532 13 1 0 3.951278 0.442459 -0.199600 14 6 0 -3.056347 0.145196 0.125498 15 1 0 -3.163817 1.200779 0.298532 16 1 0 -3.951278 -0.442459 0.199600 --------------------------------------------------------------------- Rotational constants (GHZ): 18.5869071 1.3081807 1.2699715 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 211.9260056805 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) = -231.690495146 A.U. after 12 cycles Convg = 0.2311D-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 -0.001277779 0.000506719 0.000288453 2 6 0.001277768 -0.000506722 -0.000288467 3 1 0.000530202 0.000417311 0.000237490 4 1 -0.000322832 -0.000264769 -0.001083391 5 1 0.000322832 0.000264770 0.001083392 6 1 -0.000530199 -0.000417311 -0.000237488 7 6 0.001668008 -0.001781867 -0.001237393 8 1 -0.000513073 -0.000293183 -0.000850889 9 6 -0.001668011 0.001781865 0.001237385 10 1 0.000513080 0.000293186 0.000850902 11 6 -0.000951678 0.000576808 0.001435081 12 1 0.000134153 0.000164478 -0.000255525 13 1 -0.000001137 0.000200161 0.000372758 14 6 0.000951686 -0.000576807 -0.001435069 15 1 -0.000134151 -0.000164475 0.000255531 16 1 0.000001132 -0.000200166 -0.000372772 ------------------------------------------------------------------- Cartesian Forces: Max 0.001781867 RMS 0.000816019 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001459724 RMS 0.000504080 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= -2.04D-03 DEPred=-1.73D-03 R= 1.18D+00 SS= 1.41D+00 RLast= 5.62D-01 DXNew= 8.4853D-01 1.6850D+00 Trust test= 1.18D+00 RLast= 5.62D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00123 0.00237 0.00237 0.01259 0.01313 Eigenvalues --- 0.02681 0.02681 0.02682 0.02767 0.04000 Eigenvalues --- 0.04004 0.05332 0.05348 0.09113 0.09251 Eigenvalues --- 0.12712 0.12807 0.15851 0.15998 0.16000 Eigenvalues --- 0.16000 0.16003 0.16463 0.21002 0.21970 Eigenvalues --- 0.22001 0.23527 0.27445 0.28519 0.30722 Eigenvalues --- 0.37178 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37319 0.37854 Eigenvalues --- 0.53930 0.59874 RFO step: Lambda=-1.38465003D-03 EMin= 1.23154936D-03 Quartic linear search produced a step of 0.86699. Iteration 1 RMS(Cart)= 0.10845446 RMS(Int)= 0.03608809 Iteration 2 RMS(Cart)= 0.04752610 RMS(Int)= 0.00079849 Iteration 3 RMS(Cart)= 0.00110403 RMS(Int)= 0.00003915 Iteration 4 RMS(Cart)= 0.00000045 RMS(Int)= 0.00003915 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91986 0.00102 -0.01196 0.01194 -0.00003 2.91984 R2 2.05487 -0.00044 0.00404 -0.00303 0.00101 2.05589 R3 2.05166 -0.00042 0.00527 -0.00365 0.00162 2.05328 R4 2.86106 -0.00113 -0.01715 0.00139 -0.01576 2.84530 R5 2.05166 -0.00042 0.00527 -0.00365 0.00162 2.05328 R6 2.05487 -0.00044 0.00404 -0.00303 0.00101 2.05589 R7 2.86106 -0.00113 -0.01715 0.00139 -0.01576 2.84530 R8 2.03552 -0.00012 0.00531 -0.00288 0.00243 2.03795 R9 2.48494 0.00146 0.00107 0.00164 0.00271 2.48764 R10 2.03552 -0.00012 0.00531 -0.00288 0.00243 2.03795 R11 2.48494 0.00146 0.00107 0.00164 0.00271 2.48764 R12 2.03156 -0.00030 0.00357 -0.00284 0.00073 2.03229 R13 2.02803 0.00014 0.00042 0.00053 0.00095 2.02898 R14 2.03156 -0.00030 0.00357 -0.00284 0.00073 2.03229 R15 2.02803 0.00014 0.00042 0.00053 0.00095 2.02898 A1 1.89729 0.00019 -0.00064 0.00048 -0.00017 1.89712 A2 1.90782 0.00024 -0.00038 0.00375 0.00338 1.91119 A3 1.95755 -0.00049 -0.00720 0.00195 -0.00525 1.95230 A4 1.87829 -0.00023 -0.01263 0.00249 -0.01017 1.86812 A5 1.90978 0.00007 0.00286 -0.00290 -0.00006 1.90972 A6 1.91139 0.00024 0.01757 -0.00568 0.01190 1.92329 A7 1.90782 0.00024 -0.00038 0.00375 0.00338 1.91119 A8 1.89729 0.00019 -0.00064 0.00048 -0.00017 1.89712 A9 1.95755 -0.00049 -0.00720 0.00195 -0.00525 1.95230 A10 1.87829 -0.00023 -0.01263 0.00249 -0.01017 1.86812 A11 1.91139 0.00024 0.01757 -0.00568 0.01190 1.92329 A12 1.90978 0.00007 0.00286 -0.00290 -0.00006 1.90972 A13 2.01708 -0.00009 -0.01810 0.00714 -0.01110 2.00598 A14 2.17747 0.00032 0.01364 -0.00250 0.01101 2.18847 A15 2.08847 -0.00023 0.00433 -0.00396 0.00024 2.08871 A16 2.01708 -0.00009 -0.01810 0.00714 -0.01110 2.00598 A17 2.17747 0.00032 0.01364 -0.00250 0.01101 2.18847 A18 2.08847 -0.00023 0.00433 -0.00396 0.00024 2.08871 A19 2.12821 -0.00008 0.01549 -0.00794 0.00753 2.13574 A20 2.12503 0.00015 0.00641 -0.00111 0.00528 2.13031 A21 2.02994 -0.00007 -0.02189 0.00907 -0.01284 2.01711 A22 2.12821 -0.00008 0.01549 -0.00794 0.00753 2.13574 A23 2.12503 0.00015 0.00641 -0.00111 0.00528 2.13031 A24 2.02994 -0.00007 -0.02189 0.00907 -0.01284 2.01711 D1 1.09590 0.00003 0.01577 -0.00536 0.01040 1.10630 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 -1.02748 -0.00011 -0.00148 -0.00206 -0.00354 -1.03102 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -1.09590 -0.00003 -0.01576 0.00536 -0.01040 -1.10630 D6 1.01821 -0.00014 -0.01725 0.00330 -0.01394 1.00427 D7 -1.01821 0.00014 0.01725 -0.00330 0.01394 -1.00427 D8 1.02748 0.00011 0.00148 0.00206 0.00354 1.03102 D9 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.73204 0.00051 0.14141 0.12536 0.26676 0.99880 D11 -2.42967 0.00079 0.12850 0.16485 0.29335 -2.13631 D12 -1.37487 0.00055 0.14495 0.12547 0.27042 -1.10445 D13 1.74661 0.00084 0.13204 0.16496 0.29702 2.04362 D14 2.85337 0.00066 0.14838 0.12747 0.27583 3.12920 D15 -0.30833 0.00094 0.13547 0.16696 0.30242 -0.00591 D16 -0.73204 -0.00051 -0.14141 -0.12536 -0.26676 -0.99880 D17 2.42967 -0.00079 -0.12850 -0.16485 -0.29335 2.13632 D18 -2.85337 -0.00066 -0.14838 -0.12747 -0.27583 -3.12920 D19 0.30833 -0.00094 -0.13547 -0.16696 -0.30242 0.00591 D20 1.37487 -0.00055 -0.14495 -0.12547 -0.27042 1.10445 D21 -1.74661 -0.00084 -0.13204 -0.16496 -0.29702 -2.04362 D22 0.02779 -0.00026 0.01233 -0.02984 -0.01750 0.01029 D23 -3.11217 -0.00048 0.01617 -0.04392 -0.02775 -3.13992 D24 -3.13468 0.00003 -0.00113 0.01128 0.01014 -3.12454 D25 0.00855 -0.00018 0.00271 -0.00281 -0.00011 0.00844 D26 -0.02779 0.00026 -0.01233 0.02984 0.01750 -0.01029 D27 3.11217 0.00048 -0.01617 0.04392 0.02775 3.13992 D28 3.13468 -0.00003 0.00113 -0.01128 -0.01014 3.12454 D29 -0.00855 0.00018 -0.00271 0.00281 0.00011 -0.00844 Item Value Threshold Converged? Maximum Force 0.001460 0.000450 NO RMS Force 0.000504 0.000300 NO Maximum Displacement 0.397189 0.001800 NO RMS Displacement 0.154835 0.001200 NO Predicted change in Energy=-1.940813D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.789900 0.311961 -0.298603 2 6 0 -0.368634 0.415269 0.298639 3 1 0 -1.721221 -0.138973 -1.286292 4 1 0 -2.393189 -0.352787 0.313559 5 1 0 0.234655 1.080017 -0.313523 6 1 0 -0.437313 0.866203 1.286328 7 6 0 -2.451049 1.660216 -0.408733 8 1 0 -1.908306 2.386385 -0.992799 9 6 0 0.292515 -0.932986 0.408769 10 1 0 -0.250228 -1.659155 0.992835 11 6 0 -3.597152 1.994882 0.145675 12 1 0 -4.166434 1.310475 0.749063 13 1 0 -4.021370 2.974471 0.030535 14 6 0 1.438618 -1.267652 -0.145639 15 1 0 2.007900 -0.583245 -0.749026 16 1 0 1.862836 -2.247241 -0.030498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545111 0.000000 3 H 1.087928 2.156080 0.000000 4 H 1.086549 2.165400 1.748366 0.000000 5 H 2.165400 1.086549 2.501533 3.058059 0.000000 6 H 2.156080 1.087928 3.045845 2.501533 1.748365 7 C 1.505669 2.527196 2.130690 2.139447 2.749310 8 H 2.190699 2.814907 2.549230 3.073230 2.600057 9 C 2.527196 1.505669 2.749331 2.749310 2.139447 10 H 2.814907 2.190699 3.109533 2.600057 3.073230 11 C 2.509137 3.597486 3.181664 2.643721 3.966181 12 H 2.782544 3.927794 3.496089 2.469919 4.533408 13 H 3.489520 4.468095 4.088796 3.715067 4.671304 14 C 3.597486 2.509137 3.543951 3.966181 2.643721 15 H 3.927794 2.782544 3.793729 4.533408 2.469919 16 H 4.468095 3.489520 4.343648 4.671304 3.715067 6 7 8 9 10 6 H 0.000000 7 C 2.749331 0.000000 8 H 3.109533 1.078436 0.000000 9 C 2.130690 3.862660 4.222112 0.000000 10 H 2.549229 4.222112 4.801912 1.078436 0.000000 11 C 3.543951 1.316405 2.074029 4.875565 5.027083 12 H 3.793729 2.098894 3.048083 5.003114 4.920854 13 H 4.343647 2.094309 2.420350 5.832742 6.051283 14 C 3.181664 4.875565 5.027083 1.316405 2.074029 15 H 3.496089 5.003114 4.920854 2.098894 3.048083 16 H 4.088796 5.832742 6.051283 2.094309 2.420350 11 12 13 14 15 11 C 0.000000 12 H 1.075440 0.000000 13 H 1.073691 1.818299 0.000000 14 C 6.007327 6.234087 6.916510 0.000000 15 H 6.234087 6.629695 7.043945 1.075440 0.000000 16 H 6.916510 7.043945 7.867266 1.073691 1.818299 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 0.561943 -0.265320 0.458986 2 6 0 -0.561943 0.265320 -0.458986 3 1 0 0.272919 -0.100967 1.494863 4 1 0 0.664555 -1.338505 0.323579 5 1 0 -0.664555 1.338505 -0.323579 6 1 0 -0.272919 0.100967 -1.494862 7 6 0 1.875335 0.420370 0.190904 8 1 0 1.856757 1.493881 0.292164 9 6 0 -1.875335 -0.420370 -0.190904 10 1 0 -1.856757 -1.493881 -0.292164 11 6 0 2.994273 -0.182666 -0.151510 12 1 0 3.057960 -1.248531 -0.279758 13 1 0 3.903241 0.360599 -0.328862 14 6 0 -2.994273 0.182666 0.151509 15 1 0 -3.057960 1.248531 0.279758 16 1 0 -3.903241 -0.360599 0.328862 --------------------------------------------------------------------- Rotational constants (GHZ): 16.8481191 1.3424843 1.3195704 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.7512954999 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) = -231.692174749 A.U. after 12 cycles Convg = 0.5181D-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 -0.003234945 -0.004190725 -0.001191443 2 6 0.003234950 0.004190726 0.001191453 3 1 0.001045189 0.000662502 0.000766698 4 1 0.000188191 0.001187082 -0.000100780 5 1 -0.000188194 -0.001187089 0.000100781 6 1 -0.001045199 -0.000662487 -0.000766695 7 6 -0.000139159 0.002495377 -0.000390236 8 1 -0.001387731 -0.000282703 -0.000075640 9 6 0.000139170 -0.002495380 0.000390224 10 1 0.001387731 0.000282703 0.000075640 11 6 -0.000472488 0.000351238 0.001704098 12 1 0.000966190 -0.000929525 -0.001096596 13 1 0.000942734 0.000225892 -0.000550395 14 6 0.000472481 -0.000351246 -0.001704103 15 1 -0.000966187 0.000929527 0.001096599 16 1 -0.000942733 -0.000225892 0.000550397 ------------------------------------------------------------------- Cartesian Forces: Max 0.004190726 RMS 0.001427758 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002317628 RMS 0.000813540 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= -1.68D-03 DEPred=-1.94D-03 R= 8.65D-01 SS= 1.41D+00 RLast= 9.89D-01 DXNew= 1.4270D+00 2.9657D+00 Trust test= 8.65D-01 RLast= 9.89D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00168 0.00237 0.00237 0.01265 0.01334 Eigenvalues --- 0.02681 0.02682 0.02721 0.02756 0.04006 Eigenvalues --- 0.04023 0.05330 0.05432 0.09078 0.09273 Eigenvalues --- 0.12696 0.12841 0.15977 0.16000 0.16000 Eigenvalues --- 0.16000 0.16006 0.16941 0.21443 0.21939 Eigenvalues --- 0.22000 0.23519 0.27659 0.28519 0.30872 Eigenvalues --- 0.37205 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37233 0.37282 0.37825 Eigenvalues --- 0.53930 0.60637 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.11530888D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.29900 -0.29900 Iteration 1 RMS(Cart)= 0.07699452 RMS(Int)= 0.00211493 Iteration 2 RMS(Cart)= 0.00283399 RMS(Int)= 0.00003406 Iteration 3 RMS(Cart)= 0.00000279 RMS(Int)= 0.00003400 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003400 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.91984 0.00232 -0.00001 0.00676 0.00676 2.92659 R2 2.05589 -0.00090 0.00030 -0.00275 -0.00244 2.05344 R3 2.05328 -0.00089 0.00048 -0.00240 -0.00192 2.05136 R4 2.84530 0.00174 -0.00471 0.00737 0.00266 2.84796 R5 2.05328 -0.00089 0.00048 -0.00240 -0.00192 2.05136 R6 2.05589 -0.00090 0.00030 -0.00275 -0.00244 2.05344 R7 2.84530 0.00174 -0.00471 0.00737 0.00266 2.84796 R8 2.03795 -0.00085 0.00073 -0.00217 -0.00144 2.03651 R9 2.48764 -0.00132 0.00081 -0.00213 -0.00132 2.48632 R10 2.03795 -0.00085 0.00073 -0.00217 -0.00144 2.03651 R11 2.48764 -0.00132 0.00081 -0.00213 -0.00132 2.48632 R12 2.03229 -0.00054 0.00022 -0.00113 -0.00091 2.03138 R13 2.02898 -0.00011 0.00028 -0.00058 -0.00030 2.02868 R14 2.03229 -0.00054 0.00022 -0.00113 -0.00091 2.03138 R15 2.02898 -0.00011 0.00028 -0.00058 -0.00030 2.02868 A1 1.89712 -0.00055 -0.00005 -0.00524 -0.00527 1.89185 A2 1.91119 0.00024 0.00101 -0.00132 -0.00032 1.91087 A3 1.95230 -0.00032 -0.00157 -0.00590 -0.00748 1.94481 A4 1.86812 0.00044 -0.00304 0.00991 0.00686 1.87497 A5 1.90972 0.00058 -0.00002 0.00759 0.00755 1.91727 A6 1.92329 -0.00037 0.00356 -0.00433 -0.00080 1.92249 A7 1.91119 0.00024 0.00101 -0.00132 -0.00032 1.91087 A8 1.89712 -0.00055 -0.00005 -0.00524 -0.00527 1.89185 A9 1.95230 -0.00032 -0.00157 -0.00590 -0.00748 1.94481 A10 1.86812 0.00044 -0.00304 0.00991 0.00686 1.87497 A11 1.92329 -0.00037 0.00356 -0.00433 -0.00080 1.92249 A12 1.90972 0.00058 -0.00002 0.00759 0.00755 1.91727 A13 2.00598 0.00153 -0.00332 0.00927 0.00592 2.01190 A14 2.18847 -0.00144 0.00329 -0.00837 -0.00511 2.18336 A15 2.08871 -0.00009 0.00007 -0.00082 -0.00079 2.08792 A16 2.00598 0.00153 -0.00332 0.00927 0.00592 2.01190 A17 2.18847 -0.00144 0.00329 -0.00837 -0.00511 2.18336 A18 2.08871 -0.00009 0.00007 -0.00082 -0.00079 2.08792 A19 2.13574 -0.00126 0.00225 -0.00784 -0.00569 2.13005 A20 2.13031 -0.00049 0.00158 -0.00375 -0.00227 2.12804 A21 2.01711 0.00175 -0.00384 0.01179 0.00786 2.02497 A22 2.13574 -0.00126 0.00225 -0.00784 -0.00569 2.13005 A23 2.13031 -0.00049 0.00158 -0.00375 -0.00227 2.12804 A24 2.01711 0.00175 -0.00384 0.01179 0.00786 2.02497 D1 1.10630 -0.00036 0.00311 -0.00817 -0.00505 1.10125 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 -1.03102 0.00016 -0.00106 0.00224 0.00119 -1.02983 D4 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D5 -1.10630 0.00036 -0.00311 0.00817 0.00505 -1.10125 D6 1.00427 0.00052 -0.00417 0.01041 0.00624 1.01051 D7 -1.00427 -0.00052 0.00417 -0.01041 -0.00624 -1.01051 D8 1.03102 -0.00016 0.00106 -0.00224 -0.00119 1.02983 D9 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D10 0.99880 0.00015 0.07976 0.07027 0.15003 1.14883 D11 -2.13631 0.00012 0.08771 0.05606 0.14374 -1.99257 D12 -1.10445 0.00064 0.08086 0.07555 0.15643 -0.94802 D13 2.04362 0.00062 0.08881 0.06133 0.15014 2.19376 D14 3.12920 -0.00002 0.08247 0.06150 0.14398 -3.01000 D15 -0.00591 -0.00005 0.09042 0.04729 0.13769 0.13178 D16 -0.99880 -0.00015 -0.07976 -0.07027 -0.15003 -1.14883 D17 2.13632 -0.00012 -0.08771 -0.05606 -0.14374 1.99257 D18 -3.12920 0.00002 -0.08247 -0.06150 -0.14398 3.01000 D19 0.00591 0.00005 -0.09042 -0.04729 -0.13769 -0.13178 D20 1.10445 -0.00064 -0.08086 -0.07555 -0.15643 0.94802 D21 -2.04362 -0.00062 -0.08881 -0.06133 -0.15014 -2.19376 D22 0.01029 -0.00059 -0.00523 -0.01935 -0.02460 -0.01431 D23 -3.13992 -0.00006 -0.00830 0.01047 0.00215 -3.13776 D24 -3.12454 -0.00062 0.00303 -0.03422 -0.03117 3.12748 D25 0.00844 -0.00009 -0.00003 -0.00440 -0.00441 0.00403 D26 -0.01029 0.00059 0.00523 0.01935 0.02460 0.01431 D27 3.13992 0.00006 0.00830 -0.01047 -0.00215 3.13776 D28 3.12454 0.00062 -0.00303 0.03422 0.03117 -3.12748 D29 -0.00844 0.00009 0.00003 0.00440 0.00441 -0.00403 Item Value Threshold Converged? Maximum Force 0.002318 0.000450 NO RMS Force 0.000814 0.000300 NO Maximum Displacement 0.199601 0.001800 NO RMS Displacement 0.077209 0.001200 NO Predicted change in Energy=-3.346032D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.771048 0.305852 -0.343071 2 6 0 -0.387486 0.421378 0.343107 3 1 0 -1.628148 -0.116444 -1.334041 4 1 0 -2.396456 -0.382606 0.216637 5 1 0 0.237922 1.109836 -0.216601 6 1 0 -0.530386 0.843674 1.334077 7 6 0 -2.445714 1.649104 -0.451603 8 1 0 -1.956475 2.358785 -1.098423 9 6 0 0.287180 -0.921874 0.451639 10 1 0 -0.202059 -1.631555 1.098459 11 6 0 -3.552206 1.992488 0.171971 12 1 0 -4.078822 1.311570 0.815837 13 1 0 -3.991595 2.964936 0.054693 14 6 0 1.393672 -1.265258 -0.171935 15 1 0 1.920288 -0.584340 -0.815801 16 1 0 1.833061 -2.237706 -0.054656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548687 0.000000 3 H 1.086635 2.154372 0.000000 4 H 1.085533 2.167567 1.750926 0.000000 5 H 2.167567 1.085533 2.496928 3.058599 0.000000 6 H 2.154372 1.086635 3.040684 2.496928 1.750926 7 C 1.507077 2.524912 2.136416 2.139350 2.747351 8 H 2.195330 2.879806 2.508002 3.072164 2.674484 9 C 2.524912 1.507077 2.739681 2.747351 2.139350 10 H 2.879806 2.195330 3.200992 2.674484 3.072164 11 C 2.506498 3.537390 3.227641 2.641747 3.910900 12 H 2.771346 3.826471 3.559074 2.461631 4.443074 13 H 3.487087 4.420687 4.124242 3.711702 4.626425 14 C 3.537390 2.506498 3.435355 3.910900 2.641747 15 H 3.826471 2.771346 3.616476 4.443074 2.461631 16 H 4.420687 3.487087 4.256354 4.626426 3.711702 6 7 8 9 10 6 H 0.000000 7 C 2.739681 0.000000 8 H 3.200992 1.077673 0.000000 9 C 2.136416 3.859338 4.266076 0.000000 10 H 2.508002 4.266076 4.881300 1.077673 0.000000 11 C 3.435354 1.315706 2.072301 4.828313 5.021510 12 H 3.616476 2.094607 3.043914 4.917610 4.875567 13 H 4.256353 2.092247 2.416363 5.794202 6.047956 14 C 3.227641 4.828313 5.021510 1.315706 2.072301 15 H 3.559074 4.917610 4.875567 2.094607 3.043914 16 H 4.124242 5.794202 6.047956 2.092247 2.416363 11 12 13 14 15 11 C 0.000000 12 H 1.074960 0.000000 13 H 1.073532 1.822243 0.000000 14 C 5.932360 6.128943 6.851789 0.000000 15 H 6.128942 6.499696 6.950215 1.074960 0.000000 16 H 6.851789 6.950215 7.810638 1.073532 1.822243 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 0.541624 -0.153558 0.531668 2 6 0 -0.541624 0.153558 -0.531668 3 1 0 0.208072 0.244937 1.485985 4 1 0 0.642733 -1.228350 0.645605 5 1 0 -0.642733 1.228350 -0.645605 6 1 0 -0.208072 -0.244937 -1.485985 7 6 0 1.868336 0.456009 0.158112 8 1 0 1.893087 1.533348 0.147778 9 6 0 -1.868336 -0.456009 -0.158112 10 1 0 -1.893087 -1.533348 -0.147778 11 6 0 2.954308 -0.222504 -0.144155 12 1 0 2.976737 -1.297179 -0.133701 13 1 0 3.875692 0.265336 -0.400153 14 6 0 -2.954308 0.222504 0.144155 15 1 0 -2.976737 1.297179 0.133701 16 1 0 -3.875692 -0.265336 0.400152 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9220311 1.3653887 1.3484928 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 213.1938027618 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) = -231.692458183 A.U. after 12 cycles Convg = 0.5553D-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 -0.001531667 -0.001725515 -0.000662071 2 6 0.001531668 0.001725514 0.000662066 3 1 0.000053541 0.000451584 0.000522532 4 1 0.000185541 0.000612315 0.000157346 5 1 -0.000185541 -0.000612315 -0.000157345 6 1 -0.000053541 -0.000451584 -0.000522533 7 6 -0.000404101 0.000706298 -0.002024066 8 1 -0.000022409 0.000110085 0.000847341 9 6 0.000404091 -0.000706303 0.002024057 10 1 0.000022415 -0.000110082 -0.000847332 11 6 -0.001474799 -0.000188688 -0.000031210 12 1 0.000668037 -0.000183424 0.000067630 13 1 0.000661267 0.000268885 0.000285619 14 6 0.001474810 0.000188696 0.000031227 15 1 -0.000668036 0.000183425 -0.000067628 16 1 -0.000661276 -0.000268891 -0.000285632 ------------------------------------------------------------------- Cartesian Forces: Max 0.002024066 RMS 0.000802406 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002032736 RMS 0.000475278 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 DE= -2.83D-04 DEPred=-3.35D-04 R= 8.47D-01 SS= 1.41D+00 RLast= 5.14D-01 DXNew= 2.4000D+00 1.5411D+00 Trust test= 8.47D-01 RLast= 5.14D-01 DXMaxT set to 1.54D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00189 0.00237 0.00237 0.01261 0.01466 Eigenvalues --- 0.02669 0.02681 0.02682 0.03233 0.04055 Eigenvalues --- 0.04068 0.05319 0.05360 0.08985 0.09161 Eigenvalues --- 0.12638 0.12744 0.15465 0.16000 0.16000 Eigenvalues --- 0.16000 0.16005 0.16100 0.20764 0.21945 Eigenvalues --- 0.22000 0.23408 0.27467 0.28519 0.30069 Eigenvalues --- 0.36875 0.37228 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37245 0.37586 Eigenvalues --- 0.53930 0.60389 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-4.48854765D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.86289 0.14350 -0.00640 Iteration 1 RMS(Cart)= 0.00877893 RMS(Int)= 0.00010046 Iteration 2 RMS(Cart)= 0.00013975 RMS(Int)= 0.00003846 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003846 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92659 0.00203 -0.00093 0.00669 0.00576 2.93235 R2 2.05344 -0.00064 0.00034 -0.00230 -0.00196 2.05148 R3 2.05136 -0.00041 0.00027 -0.00151 -0.00124 2.05012 R4 2.84796 0.00095 -0.00047 0.00442 0.00396 2.85192 R5 2.05136 -0.00041 0.00027 -0.00151 -0.00124 2.05012 R6 2.05344 -0.00064 0.00034 -0.00230 -0.00196 2.05148 R7 2.84796 0.00095 -0.00047 0.00442 0.00396 2.85192 R8 2.03651 -0.00045 0.00021 -0.00135 -0.00113 2.03537 R9 2.48632 0.00025 0.00020 0.00071 0.00091 2.48724 R10 2.03651 -0.00045 0.00021 -0.00135 -0.00113 2.03537 R11 2.48632 0.00025 0.00020 0.00071 0.00091 2.48724 R12 2.03138 -0.00017 0.00013 -0.00047 -0.00034 2.03104 R13 2.02868 -0.00006 0.00005 -0.00038 -0.00033 2.02835 R14 2.03138 -0.00017 0.00013 -0.00047 -0.00034 2.03104 R15 2.02868 -0.00006 0.00005 -0.00038 -0.00033 2.02835 A1 1.89185 -0.00017 0.00072 -0.00191 -0.00119 1.89066 A2 1.91087 -0.00009 0.00007 -0.00138 -0.00132 1.90956 A3 1.94481 0.00033 0.00099 -0.00220 -0.00121 1.94360 A4 1.87497 0.00027 -0.00101 0.00532 0.00432 1.87929 A5 1.91727 -0.00007 -0.00104 0.00265 0.00161 1.91888 A6 1.92249 -0.00027 0.00019 -0.00220 -0.00201 1.92048 A7 1.91087 -0.00009 0.00007 -0.00138 -0.00132 1.90956 A8 1.89185 -0.00017 0.00072 -0.00191 -0.00119 1.89066 A9 1.94481 0.00033 0.00099 -0.00220 -0.00121 1.94360 A10 1.87497 0.00027 -0.00101 0.00532 0.00432 1.87929 A11 1.92249 -0.00027 0.00019 -0.00220 -0.00201 1.92048 A12 1.91727 -0.00007 -0.00104 0.00265 0.00161 1.91888 A13 2.01190 0.00069 -0.00088 0.00516 0.00416 2.01606 A14 2.18336 -0.00084 0.00077 -0.00570 -0.00505 2.17831 A15 2.08792 0.00015 0.00011 0.00054 0.00053 2.08845 A16 2.01190 0.00069 -0.00088 0.00516 0.00416 2.01606 A17 2.18336 -0.00084 0.00077 -0.00570 -0.00505 2.17831 A18 2.08792 0.00015 0.00011 0.00054 0.00053 2.08845 A19 2.13005 -0.00052 0.00083 -0.00404 -0.00326 2.12679 A20 2.12804 -0.00012 0.00034 -0.00155 -0.00125 2.12679 A21 2.02497 0.00065 -0.00116 0.00585 0.00464 2.02961 A22 2.13005 -0.00052 0.00083 -0.00404 -0.00326 2.12679 A23 2.12804 -0.00012 0.00034 -0.00155 -0.00125 2.12679 A24 2.02497 0.00065 -0.00116 0.00585 0.00464 2.02961 D1 1.10125 -0.00018 0.00076 -0.00452 -0.00376 1.09749 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 -1.02983 0.00001 -0.00019 0.00066 0.00047 -1.02936 D4 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D5 -1.10125 0.00018 -0.00076 0.00452 0.00376 -1.09749 D6 1.01051 0.00018 -0.00094 0.00518 0.00424 1.01475 D7 -1.01051 -0.00018 0.00094 -0.00518 -0.00424 -1.01475 D8 1.02983 -0.00001 0.00019 -0.00066 -0.00047 1.02936 D9 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D10 1.14883 -0.00031 -0.01886 0.00047 -0.01840 1.13043 D11 -1.99257 0.00020 -0.01783 0.02822 0.01039 -1.98218 D12 -0.94802 -0.00027 -0.01972 0.00253 -0.01720 -0.96522 D13 2.19376 0.00025 -0.01869 0.03027 0.01160 2.20536 D14 -3.01000 -0.00039 -0.01798 -0.00427 -0.02226 -3.03226 D15 0.13178 0.00012 -0.01694 0.02347 0.00654 0.13832 D16 -1.14883 0.00031 0.01886 -0.00047 0.01840 -1.13043 D17 1.99257 -0.00020 0.01783 -0.02822 -0.01039 1.98218 D18 3.01000 0.00039 0.01798 0.00427 0.02226 3.03226 D19 -0.13178 -0.00012 0.01694 -0.02347 -0.00654 -0.13832 D20 0.94802 0.00027 0.01972 -0.00253 0.01720 0.96522 D21 -2.19376 -0.00025 0.01869 -0.03027 -0.01160 -2.20536 D22 -0.01431 0.00003 0.00326 -0.01205 -0.00877 -0.02308 D23 -3.13776 -0.00084 -0.00047 -0.03005 -0.03051 3.11491 D24 3.12748 0.00057 0.00434 0.01681 0.02113 -3.13457 D25 0.00403 -0.00030 0.00060 -0.00120 -0.00061 0.00342 D26 0.01431 -0.00003 -0.00326 0.01205 0.00877 0.02308 D27 3.13776 0.00084 0.00047 0.03005 0.03051 -3.11491 D28 -3.12748 -0.00057 -0.00434 -0.01681 -0.02113 3.13457 D29 -0.00403 0.00030 -0.00060 0.00120 0.00061 -0.00342 Item Value Threshold Converged? Maximum Force 0.002033 0.000450 NO RMS Force 0.000475 0.000300 NO Maximum Displacement 0.023385 0.001800 NO RMS Displacement 0.008839 0.001200 NO Predicted change in Energy=-9.020338D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.771191 0.301898 -0.345529 2 6 0 -0.387343 0.425332 0.345565 3 1 0 -1.623031 -0.125780 -1.332271 4 1 0 -2.396512 -0.381505 0.219180 5 1 0 0.237978 1.108735 -0.219143 6 1 0 -0.535503 0.853010 1.332307 7 6 0 -2.448635 1.645334 -0.463181 8 1 0 -1.952651 2.361047 -1.097089 9 6 0 0.290101 -0.918104 0.463217 10 1 0 -0.205883 -1.633817 1.097125 11 6 0 -3.552098 1.988100 0.167086 12 1 0 -4.072122 1.304401 0.813059 13 1 0 -3.980862 2.967002 0.067067 14 6 0 1.393564 -1.260870 -0.167050 15 1 0 1.913588 -0.577171 -0.813023 16 1 0 1.822328 -2.239772 -0.067031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551734 0.000000 3 H 1.085596 2.155407 0.000000 4 H 1.084879 2.168806 1.752332 0.000000 5 H 2.168806 1.084879 2.495283 3.058346 0.000000 6 H 2.155407 1.085596 3.039855 2.495282 1.752332 7 C 1.509170 2.528122 2.138641 2.139254 2.750524 8 H 2.199514 2.877226 2.519576 3.074275 2.671690 9 C 2.528122 1.509170 2.740735 2.750524 2.139254 10 H 2.877226 2.199514 3.191308 2.671690 3.074275 11 C 2.505530 3.534086 3.230767 2.636877 3.909876 12 H 2.764348 3.816923 3.556108 2.450029 4.436292 13 H 3.486497 4.410332 4.133136 3.707534 4.618840 14 C 3.534086 2.505530 3.427246 3.909876 2.636877 15 H 3.816924 2.764348 3.602922 4.436292 2.450029 16 H 4.410332 3.486497 4.235599 4.618840 3.707534 6 7 8 9 10 6 H 0.000000 7 C 2.740735 0.000000 8 H 3.191308 1.077072 0.000000 9 C 2.138641 3.863950 4.268175 0.000000 10 H 2.519576 4.268175 4.881055 1.077072 0.000000 11 C 3.427246 1.316189 2.072548 4.826615 5.018008 12 H 3.602922 2.093020 3.042585 4.908249 4.864321 13 H 4.235599 2.091815 2.415798 5.787237 6.039786 14 C 3.230767 4.826615 5.018008 1.316189 2.072548 15 H 3.556108 4.908249 4.864321 2.093020 3.042585 16 H 4.133136 5.787237 6.039786 2.091815 2.415798 11 12 13 14 15 11 C 0.000000 12 H 1.074779 0.000000 13 H 1.073356 1.824576 0.000000 14 C 5.926805 6.116776 6.842088 0.000000 15 H 6.116776 6.481757 6.933993 1.074779 0.000000 16 H 6.842088 6.933993 7.797788 1.073356 1.824576 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 0.540491 -0.154145 0.534863 2 6 0 -0.540491 0.154145 -0.534863 3 1 0 0.201470 0.242370 1.486892 4 1 0 0.643983 -1.228587 0.643606 5 1 0 -0.643983 1.228587 -0.643606 6 1 0 -0.201470 -0.242370 -1.486892 7 6 0 1.869413 0.458580 0.165907 8 1 0 1.892253 1.535059 0.138384 9 6 0 -1.869413 -0.458580 -0.165907 10 1 0 -1.892253 -1.535059 -0.138383 11 6 0 2.951443 -0.223958 -0.143457 12 1 0 2.966315 -1.298592 -0.133900 13 1 0 3.867096 0.261666 -0.422459 14 6 0 -2.951443 0.223958 0.143457 15 1 0 -2.966315 1.298592 0.133900 16 1 0 -3.867096 -0.261666 0.422459 --------------------------------------------------------------------- Rotational constants (GHZ): 15.7947174 1.3670196 1.3503300 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 213.1578596651 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) = -231.692520656 A.U. after 9 cycles Convg = 0.8059D-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 -0.000695119 -0.000379522 -0.000775936 2 6 0.000695118 0.000379523 0.000775935 3 1 -0.000005712 -0.000070455 0.000043236 4 1 -0.000039987 0.000170811 0.000006759 5 1 0.000039987 -0.000170812 -0.000006759 6 1 0.000005712 0.000070455 -0.000043236 7 6 0.000498334 0.000231455 0.000791876 8 1 -0.000179805 -0.000195011 -0.000173196 9 6 -0.000498339 -0.000231457 -0.000791879 10 1 0.000179809 0.000195013 0.000173201 11 6 0.000161353 0.000066837 0.000304080 12 1 -0.000016978 -0.000054065 -0.000224454 13 1 -0.000177789 -0.000073251 -0.000246608 14 6 -0.000161351 -0.000066837 -0.000304081 15 1 0.000016980 0.000054066 0.000224457 16 1 0.000177788 0.000073249 0.000246606 ------------------------------------------------------------------- Cartesian Forces: Max 0.000791879 RMS 0.000327279 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000552655 RMS 0.000150751 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 DE= -6.25D-05 DEPred=-9.02D-05 R= 6.93D-01 SS= 1.41D+00 RLast= 7.81D-02 DXNew= 2.5917D+00 2.3426D-01 Trust test= 6.93D-01 RLast= 7.81D-02 DXMaxT set to 1.54D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00214 0.00237 0.00237 0.01261 0.01676 Eigenvalues --- 0.02673 0.02681 0.02681 0.03882 0.04087 Eigenvalues --- 0.04161 0.05143 0.05370 0.08963 0.09115 Eigenvalues --- 0.12424 0.12623 0.14447 0.15996 0.16000 Eigenvalues --- 0.16000 0.16016 0.16044 0.20361 0.21954 Eigenvalues --- 0.22001 0.23399 0.27731 0.28519 0.28904 Eigenvalues --- 0.36559 0.37227 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37245 0.37530 Eigenvalues --- 0.53930 0.60245 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-5.95004900D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.75793 0.28978 -0.14797 0.10026 Iteration 1 RMS(Cart)= 0.01253616 RMS(Int)= 0.00005914 Iteration 2 RMS(Cart)= 0.00008711 RMS(Int)= 0.00001256 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001256 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93235 0.00055 -0.00107 0.00290 0.00183 2.93418 R2 2.05148 -0.00001 0.00026 -0.00036 -0.00010 2.05138 R3 2.05012 -0.00008 0.00005 -0.00030 -0.00025 2.04987 R4 2.85192 -0.00018 0.00075 -0.00066 0.00009 2.85201 R5 2.05012 -0.00008 0.00005 -0.00030 -0.00025 2.04987 R6 2.05148 -0.00001 0.00026 -0.00036 -0.00010 2.05138 R7 2.85192 -0.00018 0.00075 -0.00066 0.00009 2.85201 R8 2.03537 -0.00011 -0.00004 -0.00032 -0.00036 2.03502 R9 2.48724 -0.00007 -0.00056 0.00068 0.00012 2.48736 R10 2.03537 -0.00011 -0.00004 -0.00032 -0.00036 2.03502 R11 2.48724 -0.00007 -0.00056 0.00068 0.00012 2.48736 R12 2.03104 -0.00009 -0.00003 -0.00021 -0.00024 2.03079 R13 2.02835 0.00003 -0.00003 0.00008 0.00005 2.02840 R14 2.03104 -0.00009 -0.00003 -0.00021 -0.00024 2.03079 R15 2.02835 0.00003 -0.00003 0.00008 0.00005 2.02840 A1 1.89066 0.00004 0.00005 0.00092 0.00098 1.89164 A2 1.90956 0.00013 -0.00003 0.00020 0.00016 1.90971 A3 1.94360 -0.00023 0.00046 -0.00044 0.00002 1.94362 A4 1.87929 -0.00002 0.00030 0.00007 0.00038 1.87967 A5 1.91888 0.00015 -0.00003 0.00035 0.00033 1.91920 A6 1.92048 -0.00006 -0.00074 -0.00106 -0.00180 1.91867 A7 1.90956 0.00013 -0.00003 0.00020 0.00016 1.90971 A8 1.89066 0.00004 0.00005 0.00092 0.00098 1.89164 A9 1.94360 -0.00023 0.00046 -0.00044 0.00002 1.94362 A10 1.87929 -0.00002 0.00030 0.00007 0.00038 1.87967 A11 1.92048 -0.00006 -0.00074 -0.00106 -0.00180 1.91867 A12 1.91888 0.00015 -0.00003 0.00035 0.00033 1.91920 A13 2.01606 -0.00002 0.00039 -0.00016 0.00027 2.01633 A14 2.17831 -0.00003 -0.00012 -0.00028 -0.00036 2.17795 A15 2.08845 0.00006 -0.00019 0.00047 0.00032 2.08877 A16 2.01606 -0.00002 0.00039 -0.00016 0.00027 2.01633 A17 2.17831 -0.00003 -0.00012 -0.00028 -0.00036 2.17795 A18 2.08845 0.00006 -0.00019 0.00047 0.00032 2.08877 A19 2.12679 -0.00009 -0.00024 -0.00042 -0.00064 2.12615 A20 2.12679 0.00004 -0.00033 0.00047 0.00015 2.12693 A21 2.02961 0.00005 0.00054 -0.00005 0.00050 2.03010 A22 2.12679 -0.00009 -0.00024 -0.00042 -0.00064 2.12615 A23 2.12679 0.00004 -0.00033 0.00047 0.00015 2.12693 A24 2.02961 0.00005 0.00054 -0.00005 0.00050 2.03010 D1 1.09749 -0.00007 -0.00037 -0.00072 -0.00109 1.09640 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -1.02936 0.00007 0.00030 0.00076 0.00106 -1.02830 D4 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -1.09749 0.00007 0.00037 0.00072 0.00109 -1.09640 D6 1.01475 0.00014 0.00067 0.00148 0.00215 1.01690 D7 -1.01475 -0.00014 -0.00067 -0.00148 -0.00215 -1.01690 D8 1.02936 -0.00007 -0.00030 -0.00076 -0.00106 1.02830 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 1.13043 0.00012 -0.01513 0.00144 -0.01369 1.11674 D11 -1.98218 -0.00015 -0.02507 0.00000 -0.02507 -2.00725 D12 -0.96522 0.00012 -0.01548 0.00034 -0.01515 -0.98036 D13 2.20536 -0.00015 -0.02542 -0.00111 -0.02653 2.17883 D14 -3.03226 0.00009 -0.01540 0.00068 -0.01471 -3.04697 D15 0.13832 -0.00018 -0.02533 -0.00076 -0.02609 0.11223 D16 -1.13043 -0.00012 0.01513 -0.00144 0.01369 -1.11674 D17 1.98218 0.00015 0.02507 0.00000 0.02507 2.00725 D18 3.03226 -0.00009 0.01540 -0.00068 0.01471 3.04697 D19 -0.13832 0.00018 0.02533 0.00076 0.02609 -0.11223 D20 0.96522 -0.00012 0.01548 -0.00034 0.01515 0.98036 D21 -2.20536 0.00015 0.02542 0.00111 0.02653 -2.17883 D22 -0.02308 -0.00003 0.00270 0.00201 0.00471 -0.01837 D23 3.11491 0.00041 0.01027 0.00090 0.01117 3.12608 D24 -3.13457 -0.00032 -0.00762 0.00052 -0.00711 3.14151 D25 0.00342 0.00013 -0.00005 -0.00059 -0.00065 0.00277 D26 0.02308 0.00003 -0.00270 -0.00201 -0.00471 0.01837 D27 -3.11491 -0.00041 -0.01027 -0.00090 -0.01117 -3.12608 D28 3.13457 0.00032 0.00762 -0.00052 0.00711 -3.14151 D29 -0.00342 -0.00013 0.00005 0.00059 0.00065 -0.00277 Item Value Threshold Converged? Maximum Force 0.000553 0.000450 NO RMS Force 0.000151 0.000300 YES Maximum Displacement 0.030779 0.001800 NO RMS Displacement 0.012525 0.001200 NO Predicted change in Energy=-1.468158D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.775112 0.304091 -0.339065 2 6 0 -0.383422 0.423139 0.339101 3 1 0 -1.639319 -0.127635 -1.325764 4 1 0 -2.398908 -0.373297 0.234254 5 1 0 0.240374 1.100527 -0.234218 6 1 0 -0.519215 0.854865 1.325800 7 6 0 -2.447699 1.650274 -0.453779 8 1 0 -1.947813 2.366641 -1.083550 9 6 0 0.289165 -0.923044 0.453815 10 1 0 -0.210721 -1.639411 1.083586 11 6 0 -3.558463 1.989981 0.165354 12 1 0 -4.085384 1.302726 0.801678 13 1 0 -3.989344 2.967494 0.060658 14 6 0 1.399929 -1.262751 -0.165318 15 1 0 1.926850 -0.575496 -0.801642 16 1 0 1.830810 -2.240264 -0.060622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552702 0.000000 3 H 1.085543 2.156944 0.000000 4 H 1.084744 2.169674 1.752422 0.000000 5 H 2.169674 1.084744 2.496617 3.058991 0.000000 6 H 2.156944 1.085543 3.041502 2.496617 1.752422 7 C 1.509219 2.528983 2.138877 2.137898 2.752483 8 H 2.199591 2.872013 2.524926 3.073655 2.666941 9 C 2.528983 1.509219 2.742011 2.752483 2.137898 10 H 2.872013 2.199591 3.182975 2.666941 3.073655 11 C 2.505396 3.544866 3.223484 2.633325 3.921983 12 H 2.763317 3.833037 3.543328 2.444427 4.452656 13 H 3.486591 4.421985 4.126089 3.704120 4.632821 14 C 3.544866 2.505396 3.445599 3.921983 2.633325 15 H 3.833037 2.763317 3.632195 4.452656 2.444427 16 H 4.421985 3.486591 4.255065 4.632821 3.704120 6 7 8 9 10 6 H 0.000000 7 C 2.742011 0.000000 8 H 3.182975 1.076884 0.000000 9 C 2.138877 3.864727 4.264926 0.000000 10 H 2.524926 4.264926 4.874672 1.076884 0.000000 11 C 3.445599 1.316254 2.072638 4.834580 5.022253 12 H 3.632195 2.092600 3.042237 4.920542 4.873260 13 H 4.255065 2.091981 2.416213 5.796248 6.045490 14 C 3.223484 4.834581 5.022253 1.316254 2.072638 15 H 3.543328 4.920542 4.873260 2.092600 3.042237 16 H 4.126089 5.796248 6.045490 2.091981 2.416213 11 12 13 14 15 11 C 0.000000 12 H 1.074650 0.000000 13 H 1.073382 1.824770 0.000000 14 C 5.939299 6.132326 6.854948 0.000000 15 H 6.132326 6.499639 6.949654 1.074650 0.000000 16 H 6.854948 6.949654 7.810867 1.073382 1.824770 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 0.544782 -0.175225 0.524623 2 6 0 -0.544782 0.175225 -0.524623 3 1 0 0.212950 0.181113 1.494836 4 1 0 0.651189 -1.252883 0.587872 5 1 0 -0.651189 1.252883 -0.587872 6 1 0 -0.212950 -0.181113 -1.494836 7 6 0 1.870761 0.452826 0.170966 8 1 0 1.889698 1.529540 0.173657 9 6 0 -1.870761 -0.452826 -0.170966 10 1 0 -1.889698 -1.529540 -0.173656 11 6 0 2.958021 -0.217310 -0.147325 12 1 0 2.977737 -1.291691 -0.161055 13 1 0 3.874369 0.278775 -0.404923 14 6 0 -2.958021 0.217310 0.147325 15 1 0 -2.977738 1.291691 0.161055 16 1 0 -3.874369 -0.278775 0.404923 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9364495 1.3627371 1.3452940 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 213.0628340116 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) = -231.692534466 A.U. after 10 cycles Convg = 0.7711D-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 -0.000168094 0.000183363 0.000003605 2 6 0.000168095 -0.000183363 -0.000003602 3 1 0.000088959 0.000010953 -0.000016472 4 1 0.000019379 -0.000029757 0.000023083 5 1 -0.000019379 0.000029757 -0.000023083 6 1 -0.000088960 -0.000010952 0.000016472 7 6 -0.000097889 -0.000130601 0.000121262 8 1 0.000029276 -0.000004944 -0.000033979 9 6 0.000097893 0.000130602 -0.000121258 10 1 -0.000029279 0.000004943 0.000033975 11 6 0.000156626 0.000003488 -0.000034399 12 1 -0.000009391 0.000009492 -0.000005110 13 1 -0.000015684 -0.000013204 -0.000011423 14 6 -0.000156630 -0.000003491 0.000034394 15 1 0.000009390 -0.000009493 0.000005109 16 1 0.000015686 0.000013206 0.000011427 ------------------------------------------------------------------- Cartesian Forces: Max 0.000183363 RMS 0.000076880 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000151913 RMS 0.000044177 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 DE= -1.38D-05 DEPred=-1.47D-05 R= 9.41D-01 SS= 1.41D+00 RLast= 7.56D-02 DXNew= 2.5917D+00 2.2685D-01 Trust test= 9.41D-01 RLast= 7.56D-02 DXMaxT set to 1.54D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00210 0.00237 0.00237 0.01260 0.01705 Eigenvalues --- 0.02681 0.02681 0.02688 0.03886 0.04088 Eigenvalues --- 0.04479 0.05135 0.05368 0.08965 0.09126 Eigenvalues --- 0.12623 0.12666 0.15258 0.15958 0.15998 Eigenvalues --- 0.16000 0.16000 0.16111 0.20766 0.21955 Eigenvalues --- 0.22000 0.23490 0.27421 0.28519 0.28974 Eigenvalues --- 0.36659 0.37226 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37235 0.37245 0.37564 Eigenvalues --- 0.53930 0.60267 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-3.18231944D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.83867 0.11382 0.06682 -0.02055 0.00124 Iteration 1 RMS(Cart)= 0.00325381 RMS(Int)= 0.00000410 Iteration 2 RMS(Cart)= 0.00000500 RMS(Int)= 0.00000162 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000162 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93418 -0.00003 -0.00044 0.00053 0.00009 2.93427 R2 2.05138 0.00002 0.00006 -0.00003 0.00003 2.05141 R3 2.04987 0.00002 0.00006 -0.00001 0.00005 2.04992 R4 2.85201 -0.00015 -0.00013 -0.00045 -0.00058 2.85143 R5 2.04987 0.00002 0.00006 -0.00001 0.00005 2.04992 R6 2.05138 0.00002 0.00006 -0.00003 0.00003 2.05141 R7 2.85201 -0.00015 -0.00013 -0.00045 -0.00058 2.85143 R8 2.03502 0.00003 0.00008 -0.00001 0.00007 2.03509 R9 2.48736 -0.00014 -0.00009 -0.00014 -0.00023 2.48713 R10 2.03502 0.00003 0.00008 -0.00001 0.00007 2.03509 R11 2.48736 -0.00014 -0.00009 -0.00014 -0.00023 2.48713 R12 2.03079 0.00000 0.00004 -0.00004 -0.00001 2.03079 R13 2.02840 0.00000 0.00000 0.00000 0.00000 2.02840 R14 2.03079 0.00000 0.00004 -0.00004 -0.00001 2.03079 R15 2.02840 0.00000 0.00000 0.00000 0.00000 2.02840 A1 1.89164 -0.00005 -0.00020 -0.00047 -0.00067 1.89097 A2 1.90971 -0.00002 0.00003 -0.00014 -0.00011 1.90960 A3 1.94362 0.00000 -0.00008 -0.00013 -0.00022 1.94340 A4 1.87967 0.00002 -0.00012 0.00043 0.00031 1.87998 A5 1.91920 0.00002 0.00002 0.00016 0.00018 1.91938 A6 1.91867 0.00003 0.00036 0.00015 0.00051 1.91918 A7 1.90971 -0.00002 0.00003 -0.00014 -0.00011 1.90960 A8 1.89164 -0.00005 -0.00020 -0.00047 -0.00067 1.89097 A9 1.94362 0.00000 -0.00008 -0.00013 -0.00022 1.94340 A10 1.87967 0.00002 -0.00012 0.00043 0.00031 1.87998 A11 1.91867 0.00003 0.00036 0.00015 0.00051 1.91918 A12 1.91920 0.00002 0.00002 0.00016 0.00018 1.91938 A13 2.01633 -0.00007 -0.00011 -0.00025 -0.00036 2.01597 A14 2.17795 0.00007 0.00019 0.00013 0.00032 2.17827 A15 2.08877 0.00000 -0.00009 0.00012 0.00003 2.08880 A16 2.01633 -0.00007 -0.00011 -0.00025 -0.00036 2.01597 A17 2.17795 0.00007 0.00019 0.00013 0.00032 2.17827 A18 2.08877 0.00000 -0.00009 0.00012 0.00003 2.08880 A19 2.12615 0.00001 0.00014 -0.00008 0.00006 2.12621 A20 2.12693 0.00000 -0.00001 0.00007 0.00005 2.12699 A21 2.03010 -0.00001 -0.00013 0.00001 -0.00012 2.02998 A22 2.12615 0.00001 0.00014 -0.00008 0.00006 2.12621 A23 2.12693 0.00000 -0.00001 0.00007 0.00005 2.12699 A24 2.03010 -0.00001 -0.00013 0.00001 -0.00012 2.02998 D1 1.09640 0.00001 0.00024 -0.00018 0.00007 1.09646 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -1.02830 -0.00001 -0.00017 -0.00019 -0.00035 -1.02865 D4 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D5 -1.09640 -0.00001 -0.00024 0.00018 -0.00007 -1.09646 D6 1.01690 -0.00002 -0.00041 -0.00001 -0.00042 1.01648 D7 -1.01690 0.00002 0.00041 0.00001 0.00042 -1.01648 D8 1.02830 0.00001 0.00017 0.00019 0.00035 1.02865 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 1.11674 0.00000 0.00565 -0.00031 0.00533 1.12207 D11 -2.00725 0.00000 0.00596 -0.00006 0.00591 -2.00135 D12 -0.98036 0.00005 0.00595 0.00025 0.00620 -0.97417 D13 2.17883 0.00005 0.00626 0.00051 0.00677 2.18560 D14 -3.04697 -0.00001 0.00587 -0.00047 0.00540 -3.04157 D15 0.11223 -0.00001 0.00618 -0.00021 0.00597 0.11820 D16 -1.11674 0.00000 -0.00565 0.00031 -0.00533 -1.12207 D17 2.00725 0.00000 -0.00596 0.00006 -0.00591 2.00135 D18 3.04697 0.00001 -0.00587 0.00047 -0.00540 3.04157 D19 -0.11223 0.00001 -0.00618 0.00021 -0.00597 -0.11820 D20 0.98036 -0.00005 -0.00595 -0.00025 -0.00620 0.97417 D21 -2.17883 -0.00005 -0.00626 -0.00051 -0.00677 -2.18560 D22 -0.01837 -0.00001 -0.00080 0.00010 -0.00069 -0.01906 D23 3.12608 0.00002 -0.00028 0.00022 -0.00006 3.12603 D24 3.14151 0.00000 -0.00047 0.00037 -0.00010 3.14141 D25 0.00277 0.00002 0.00005 0.00049 0.00054 0.00331 D26 0.01837 0.00001 0.00080 -0.00010 0.00069 0.01906 D27 -3.12608 -0.00002 0.00028 -0.00022 0.00006 -3.12603 D28 -3.14151 0.00000 0.00047 -0.00037 0.00010 -3.14141 D29 -0.00277 -0.00002 -0.00005 -0.00049 -0.00054 -0.00331 Item Value Threshold Converged? Maximum Force 0.000152 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.008136 0.001800 NO RMS Displacement 0.003254 0.001200 NO Predicted change in Energy=-8.079301D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.774288 0.303752 -0.340748 2 6 0 -0.384246 0.423478 0.340784 3 1 0 -1.635013 -0.126454 -1.327643 4 1 0 -2.398492 -0.375270 0.230236 5 1 0 0.239958 1.102500 -0.230200 6 1 0 -0.523521 0.853684 1.327680 7 6 0 -2.447590 1.649241 -0.455364 8 1 0 -1.949272 2.364837 -1.087318 9 6 0 0.289056 -0.922011 0.455400 10 1 0 -0.209262 -1.637607 1.087355 11 6 0 -3.556509 1.989772 0.166359 12 1 0 -4.081888 1.303324 0.804818 13 1 0 -3.987833 2.967059 0.061407 14 6 0 1.397975 -1.262542 -0.166323 15 1 0 1.923354 -0.576094 -0.804782 16 1 0 1.829299 -2.239829 -0.061371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552751 0.000000 3 H 1.085559 2.156500 0.000000 4 H 1.084769 2.169656 1.752655 0.000000 5 H 2.169656 1.084769 2.496043 3.058959 0.000000 6 H 2.156500 1.085559 3.040860 2.496043 1.752655 7 C 1.508912 2.528584 2.138749 2.138014 2.751825 8 H 2.199104 2.873614 2.522508 3.073424 2.668497 9 C 2.528584 1.508912 2.741204 2.751825 2.138014 10 H 2.873614 2.199104 3.185681 2.668497 3.073424 11 C 2.505221 3.542168 3.225307 2.634105 3.918887 12 H 2.763418 3.829101 3.546668 2.445740 4.448589 13 H 3.486361 4.419694 4.127353 3.704818 4.629885 14 C 3.542168 2.505221 3.440694 3.918887 2.634105 15 H 3.829101 2.763418 3.624574 4.448589 2.445740 16 H 4.419694 3.486361 4.251030 4.629885 3.704818 6 7 8 9 10 6 H 0.000000 7 C 2.741204 0.000000 8 H 3.185681 1.076924 0.000000 9 C 2.138749 3.863944 4.265380 0.000000 10 H 2.522508 4.265380 4.876105 1.076924 0.000000 11 C 3.440694 1.316131 2.072580 4.832225 5.020973 12 H 3.624574 2.092521 3.042209 4.917251 4.870948 13 H 4.251030 2.091899 2.416189 5.794125 6.044263 14 C 3.225307 4.832225 5.020973 1.316131 2.072580 15 H 3.546668 4.917251 4.870948 2.092521 3.042209 16 H 4.127353 5.794125 6.044263 2.091899 2.416189 11 12 13 14 15 11 C 0.000000 12 H 1.074646 0.000000 13 H 1.073380 1.824698 0.000000 14 C 5.935919 6.128268 6.851884 0.000000 15 H 6.128268 6.495071 6.945959 1.074646 0.000000 16 H 6.851884 6.945959 7.808059 1.073380 1.824698 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 0.543872 -0.169747 0.527397 2 6 0 -0.543872 0.169747 -0.527397 3 1 0 0.210047 0.197589 1.492832 4 1 0 0.649510 -1.246741 0.602561 5 1 0 -0.649510 1.246741 -0.602561 6 1 0 -0.210047 -0.197589 -1.492832 7 6 0 1.870200 0.454176 0.169086 8 1 0 1.890260 1.530907 0.165355 9 6 0 -1.870200 -0.454176 -0.169086 10 1 0 -1.890260 -1.530907 -0.165355 11 6 0 2.956243 -0.218950 -0.146530 12 1 0 2.974881 -1.293409 -0.153823 13 1 0 3.872959 0.274551 -0.407748 14 6 0 -2.956243 0.218950 0.146530 15 1 0 -2.974881 1.293409 0.153823 16 1 0 -3.872959 -0.274551 0.407748 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9053264 1.3639169 1.3466843 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 213.0977095298 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) = -231.692535279 A.U. after 9 cycles Convg = 0.6060D-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 -0.000068293 0.000017786 -0.000038613 2 6 0.000068293 -0.000017786 0.000038613 3 1 0.000000892 -0.000003250 0.000001644 4 1 0.000018584 -0.000006955 0.000001251 5 1 -0.000018584 0.000006955 -0.000001251 6 1 -0.000000892 0.000003250 -0.000001644 7 6 0.000022696 -0.000015573 0.000003683 8 1 -0.000000418 0.000003619 -0.000009624 9 6 -0.000022698 0.000015572 -0.000003685 10 1 0.000000419 -0.000003619 0.000009625 11 6 -0.000021618 0.000015726 -0.000003482 12 1 -0.000005342 -0.000002666 0.000002687 13 1 0.000003562 -0.000000521 0.000006662 14 6 0.000021620 -0.000015725 0.000003485 15 1 0.000005342 0.000002666 -0.000002687 16 1 -0.000003563 0.000000520 -0.000006663 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068293 RMS 0.000018913 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000059791 RMS 0.000010276 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 DE= -8.12D-07 DEPred=-8.08D-07 R= 1.01D+00 Trust test= 1.01D+00 RLast= 2.07D-02 DXMaxT set to 1.54D+00 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00207 0.00237 0.00237 0.01260 0.01707 Eigenvalues --- 0.02681 0.02681 0.02716 0.03905 0.04090 Eigenvalues --- 0.04490 0.05156 0.05370 0.08705 0.08961 Eigenvalues --- 0.12621 0.12755 0.15307 0.15970 0.15998 Eigenvalues --- 0.16000 0.16000 0.16138 0.20624 0.21955 Eigenvalues --- 0.22000 0.23418 0.26826 0.28519 0.30074 Eigenvalues --- 0.36641 0.37220 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37235 0.37263 0.37555 Eigenvalues --- 0.53930 0.61287 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.52245858D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.99727 0.00090 0.00208 0.00116 -0.00141 Iteration 1 RMS(Cart)= 0.00017110 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93427 0.00006 0.00001 0.00023 0.00024 2.93451 R2 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R3 2.04992 -0.00001 0.00000 -0.00001 -0.00002 2.04990 R4 2.85143 0.00000 0.00001 -0.00002 -0.00002 2.85141 R5 2.04992 -0.00001 0.00000 -0.00001 -0.00002 2.04990 R6 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R7 2.85143 0.00000 0.00001 -0.00002 -0.00002 2.85141 R8 2.03509 0.00001 0.00000 0.00002 0.00002 2.03511 R9 2.48713 0.00003 0.00000 0.00004 0.00004 2.48717 R10 2.03509 0.00001 0.00000 0.00002 0.00002 2.03511 R11 2.48713 0.00003 0.00000 0.00004 0.00004 2.48717 R12 2.03079 0.00001 0.00000 0.00001 0.00001 2.03080 R13 2.02840 0.00000 0.00000 -0.00001 -0.00001 2.02839 R14 2.03079 0.00001 0.00000 0.00001 0.00001 2.03080 R15 2.02840 0.00000 0.00000 -0.00001 -0.00001 2.02839 A1 1.89097 0.00000 -0.00001 -0.00003 -0.00004 1.89093 A2 1.90960 -0.00002 0.00000 -0.00014 -0.00014 1.90946 A3 1.94340 0.00000 -0.00001 0.00001 0.00000 1.94340 A4 1.87998 0.00000 0.00001 -0.00002 -0.00001 1.87997 A5 1.91938 0.00000 0.00001 0.00003 0.00004 1.91943 A6 1.91918 0.00001 0.00000 0.00014 0.00014 1.91933 A7 1.90960 -0.00002 0.00000 -0.00014 -0.00014 1.90946 A8 1.89097 0.00000 -0.00001 -0.00003 -0.00004 1.89093 A9 1.94340 0.00000 -0.00001 0.00001 0.00000 1.94340 A10 1.87998 0.00000 0.00001 -0.00002 -0.00001 1.87997 A11 1.91918 0.00001 0.00000 0.00014 0.00014 1.91933 A12 1.91938 0.00000 0.00001 0.00003 0.00004 1.91943 A13 2.01597 -0.00001 0.00001 -0.00004 -0.00003 2.01594 A14 2.17827 0.00001 -0.00001 0.00008 0.00007 2.17834 A15 2.08880 -0.00001 0.00000 -0.00003 -0.00003 2.08877 A16 2.01597 -0.00001 0.00001 -0.00004 -0.00003 2.01594 A17 2.17827 0.00001 -0.00001 0.00008 0.00007 2.17834 A18 2.08880 -0.00001 0.00000 -0.00003 -0.00003 2.08877 A19 2.12621 0.00000 -0.00001 0.00001 0.00001 2.12621 A20 2.12699 0.00000 0.00000 0.00001 0.00001 2.12699 A21 2.02998 0.00000 0.00001 -0.00002 -0.00001 2.02997 A22 2.12621 0.00000 -0.00001 0.00001 0.00001 2.12621 A23 2.12699 0.00000 0.00000 0.00001 0.00001 2.12699 A24 2.02998 0.00000 0.00001 -0.00002 -0.00001 2.02997 D1 1.09646 0.00001 -0.00001 0.00012 0.00011 1.09657 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -1.02865 0.00000 0.00000 0.00003 0.00003 -1.02863 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -1.09646 -0.00001 0.00001 -0.00012 -0.00011 -1.09657 D6 1.01648 -0.00001 0.00001 -0.00009 -0.00008 1.01639 D7 -1.01648 0.00001 -0.00001 0.00009 0.00008 -1.01639 D8 1.02865 0.00000 0.00000 -0.00003 -0.00003 1.02863 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 1.12207 0.00000 0.00022 0.00016 0.00038 1.12245 D11 -2.00135 0.00000 0.00024 0.00001 0.00025 -2.00110 D12 -0.97417 0.00000 0.00023 0.00017 0.00039 -0.97377 D13 2.18560 0.00000 0.00024 0.00002 0.00027 2.18587 D14 -3.04157 0.00000 0.00021 0.00008 0.00029 -3.04128 D15 0.11820 -0.00001 0.00023 -0.00006 0.00016 0.11836 D16 -1.12207 0.00000 -0.00022 -0.00016 -0.00038 -1.12245 D17 2.00135 0.00000 -0.00024 -0.00001 -0.00025 2.00110 D18 3.04157 0.00000 -0.00021 -0.00008 -0.00029 3.04128 D19 -0.11820 0.00001 -0.00023 0.00006 -0.00016 -0.11836 D20 0.97417 0.00000 -0.00023 -0.00017 -0.00039 0.97377 D21 -2.18560 0.00000 -0.00024 -0.00002 -0.00027 -2.18587 D22 -0.01906 0.00000 -0.00004 0.00002 -0.00002 -0.01908 D23 3.12603 -0.00001 -0.00002 -0.00013 -0.00015 3.12588 D24 3.14141 0.00000 -0.00003 -0.00013 -0.00016 3.14126 D25 0.00331 -0.00001 -0.00001 -0.00028 -0.00028 0.00303 D26 0.01906 0.00000 0.00004 -0.00002 0.00002 0.01908 D27 -3.12603 0.00001 0.00002 0.00013 0.00015 -3.12588 D28 -3.14141 0.00000 0.00003 0.00013 0.00016 -3.14126 D29 -0.00331 0.00001 0.00001 0.00028 0.00028 -0.00303 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000456 0.001800 YES RMS Displacement 0.000171 0.001200 YES Predicted change in Energy=-2.037261D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5528 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.0856 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0848 -DE/DX = 0.0 ! ! R4 R(1,7) 1.5089 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0848 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0856 -DE/DX = 0.0 ! ! R7 R(2,9) 1.5089 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0769 -DE/DX = 0.0 ! ! R9 R(7,11) 1.3161 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0769 -DE/DX = 0.0 ! ! R11 R(9,14) 1.3161 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0746 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0734 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0746 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0734 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.3445 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.4122 -DE/DX = 0.0 ! ! A3 A(2,1,7) 111.3488 -DE/DX = 0.0 ! ! A4 A(3,1,4) 107.715 -DE/DX = 0.0 ! ! A5 A(3,1,7) 109.9726 -DE/DX = 0.0 ! ! A6 A(4,1,7) 109.9612 -DE/DX = 0.0 ! ! A7 A(1,2,5) 109.4122 -DE/DX = 0.0 ! ! A8 A(1,2,6) 108.3445 -DE/DX = 0.0 ! ! A9 A(1,2,9) 111.3488 -DE/DX = 0.0 ! ! A10 A(5,2,6) 107.715 -DE/DX = 0.0 ! ! A11 A(5,2,9) 109.9612 -DE/DX = 0.0 ! ! A12 A(6,2,9) 109.9726 -DE/DX = 0.0 ! ! A13 A(1,7,8) 115.5065 -DE/DX = 0.0 ! ! A14 A(1,7,11) 124.8058 -DE/DX = 0.0 ! ! A15 A(8,7,11) 119.6797 -DE/DX = 0.0 ! ! A16 A(2,9,10) 115.5065 -DE/DX = 0.0 ! ! A17 A(2,9,14) 124.8058 -DE/DX = 0.0 ! ! A18 A(10,9,14) 119.6797 -DE/DX = 0.0 ! ! A19 A(7,11,12) 121.8227 -DE/DX = 0.0 ! ! A20 A(7,11,13) 121.8675 -DE/DX = 0.0 ! ! A21 A(12,11,13) 116.3095 -DE/DX = 0.0 ! ! A22 A(9,14,15) 121.8227 -DE/DX = 0.0 ! ! A23 A(9,14,16) 121.8675 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.3095 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 62.8228 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 180.0 -DE/DX = 0.0 ! ! D3 D(3,1,2,9) -58.9374 -DE/DX = 0.0 ! ! D4 D(4,1,2,5) 180.0 -DE/DX = 0.0 ! ! D5 D(4,1,2,6) -62.8228 -DE/DX = 0.0 ! ! D6 D(4,1,2,9) 58.2398 -DE/DX = 0.0 ! ! D7 D(7,1,2,5) -58.2398 -DE/DX = 0.0 ! ! D8 D(7,1,2,6) 58.9374 -DE/DX = 0.0 ! ! D9 D(7,1,2,9) 180.0 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) 64.2899 -DE/DX = 0.0 ! ! D11 D(2,1,7,11) -114.6688 -DE/DX = 0.0 ! ! D12 D(3,1,7,8) -55.8156 -DE/DX = 0.0 ! ! D13 D(3,1,7,11) 125.2258 -DE/DX = 0.0 ! ! D14 D(4,1,7,8) -174.2691 -DE/DX = 0.0 ! ! D15 D(4,1,7,11) 6.7722 -DE/DX = 0.0 ! ! D16 D(1,2,9,10) -64.2899 -DE/DX = 0.0 ! ! D17 D(1,2,9,14) 114.6688 -DE/DX = 0.0 ! ! D18 D(5,2,9,10) 174.2691 -DE/DX = 0.0 ! ! D19 D(5,2,9,14) -6.7722 -DE/DX = 0.0 ! ! D20 D(6,2,9,10) 55.8156 -DE/DX = 0.0 ! ! D21 D(6,2,9,14) -125.2258 -DE/DX = 0.0 ! ! D22 D(1,7,11,12) -1.0921 -DE/DX = 0.0 ! ! D23 D(1,7,11,13) 179.1081 -DE/DX = 0.0 ! ! D24 D(8,7,11,12) 179.9897 -DE/DX = 0.0 ! ! D25 D(8,7,11,13) 0.1899 -DE/DX = 0.0 ! ! D26 D(2,9,14,15) 1.0921 -DE/DX = 0.0 ! ! D27 D(2,9,14,16) -179.1081 -DE/DX = 0.0 ! ! D28 D(10,9,14,15) -179.9897 -DE/DX = 0.0 ! ! D29 D(10,9,14,16) -0.1899 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.774288 0.303752 -0.340748 2 6 0 -0.384246 0.423478 0.340784 3 1 0 -1.635013 -0.126454 -1.327643 4 1 0 -2.398492 -0.375270 0.230236 5 1 0 0.239958 1.102500 -0.230200 6 1 0 -0.523521 0.853684 1.327680 7 6 0 -2.447590 1.649241 -0.455364 8 1 0 -1.949272 2.364837 -1.087318 9 6 0 0.289056 -0.922011 0.455400 10 1 0 -0.209262 -1.637607 1.087355 11 6 0 -3.556509 1.989772 0.166359 12 1 0 -4.081888 1.303324 0.804818 13 1 0 -3.987833 2.967059 0.061407 14 6 0 1.397975 -1.262542 -0.166323 15 1 0 1.923354 -0.576094 -0.804782 16 1 0 1.829299 -2.239829 -0.061371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552751 0.000000 3 H 1.085559 2.156500 0.000000 4 H 1.084769 2.169656 1.752655 0.000000 5 H 2.169656 1.084769 2.496043 3.058959 0.000000 6 H 2.156500 1.085559 3.040860 2.496043 1.752655 7 C 1.508912 2.528584 2.138749 2.138014 2.751825 8 H 2.199104 2.873614 2.522508 3.073424 2.668497 9 C 2.528584 1.508912 2.741204 2.751825 2.138014 10 H 2.873614 2.199104 3.185681 2.668497 3.073424 11 C 2.505221 3.542168 3.225307 2.634105 3.918887 12 H 2.763418 3.829101 3.546668 2.445740 4.448589 13 H 3.486361 4.419694 4.127353 3.704818 4.629885 14 C 3.542168 2.505221 3.440694 3.918887 2.634105 15 H 3.829101 2.763418 3.624574 4.448589 2.445740 16 H 4.419694 3.486361 4.251030 4.629885 3.704818 6 7 8 9 10 6 H 0.000000 7 C 2.741204 0.000000 8 H 3.185681 1.076924 0.000000 9 C 2.138749 3.863944 4.265380 0.000000 10 H 2.522508 4.265380 4.876105 1.076924 0.000000 11 C 3.440694 1.316131 2.072580 4.832225 5.020973 12 H 3.624574 2.092521 3.042209 4.917251 4.870948 13 H 4.251030 2.091899 2.416189 5.794125 6.044263 14 C 3.225307 4.832225 5.020973 1.316131 2.072580 15 H 3.546668 4.917251 4.870948 2.092521 3.042209 16 H 4.127353 5.794125 6.044263 2.091899 2.416189 11 12 13 14 15 11 C 0.000000 12 H 1.074646 0.000000 13 H 1.073380 1.824698 0.000000 14 C 5.935919 6.128268 6.851884 0.000000 15 H 6.128268 6.495071 6.945959 1.074646 0.000000 16 H 6.851884 6.945959 7.808059 1.073380 1.824698 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 0.543872 -0.169747 0.527397 2 6 0 -0.543872 0.169747 -0.527397 3 1 0 0.210047 0.197589 1.492832 4 1 0 0.649510 -1.246741 0.602561 5 1 0 -0.649510 1.246741 -0.602561 6 1 0 -0.210047 -0.197589 -1.492832 7 6 0 1.870200 0.454176 0.169086 8 1 0 1.890260 1.530907 0.165355 9 6 0 -1.870200 -0.454176 -0.169086 10 1 0 -1.890260 -1.530907 -0.165355 11 6 0 2.956243 -0.218950 -0.146530 12 1 0 2.974881 -1.293409 -0.153823 13 1 0 3.872959 0.274551 -0.407748 14 6 0 -2.956243 0.218950 0.146530 15 1 0 -2.974881 1.293409 0.153823 16 1 0 -3.872959 -0.274551 0.407748 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9053264 1.3639169 1.3466843 ********************************************************************** 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 -- -11.17276 -11.17254 -11.16817 -11.16796 -11.15786 Alpha occ. eigenvalues -- -11.15786 -1.09911 -1.05403 -0.97644 -0.86629 Alpha occ. eigenvalues -- -0.76232 -0.75261 -0.65915 -0.63806 -0.61328 Alpha occ. eigenvalues -- -0.56625 -0.56537 -0.52799 -0.49669 -0.48257 Alpha occ. eigenvalues -- -0.46364 -0.37256 -0.35298 Alpha virt. eigenvalues -- 0.18372 0.19659 0.28203 0.28622 0.30479 Alpha virt. eigenvalues -- 0.32311 0.33427 0.34211 0.37389 0.37416 Alpha virt. eigenvalues -- 0.37826 0.39230 0.43789 0.51320 0.53018 Alpha virt. eigenvalues -- 0.60383 0.60433 0.85537 0.90360 0.92874 Alpha virt. eigenvalues -- 0.94064 0.98691 0.99996 1.01564 1.01846 Alpha virt. eigenvalues -- 1.09459 1.10512 1.11894 1.12370 1.12457 Alpha virt. eigenvalues -- 1.19320 1.21504 1.27300 1.30308 1.33136 Alpha virt. eigenvalues -- 1.36149 1.36848 1.39495 1.39600 1.42240 Alpha virt. eigenvalues -- 1.43029 1.46180 1.62115 1.66277 1.72142 Alpha virt. eigenvalues -- 1.76263 1.81102 1.98571 2.16367 2.22784 Alpha virt. eigenvalues -- 2.52945 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.462989 0.234554 0.382656 0.391661 -0.043498 -0.049134 2 C 0.234554 5.462989 -0.049134 -0.043498 0.391661 0.382656 3 H 0.382656 -0.049134 0.500985 -0.022574 -0.001045 0.003368 4 H 0.391661 -0.043498 -0.022574 0.499274 0.002813 -0.001045 5 H -0.043498 0.391661 -0.001045 0.002813 0.499274 -0.022574 6 H -0.049134 0.382656 0.003368 -0.001045 -0.022574 0.500985 7 C 0.273842 -0.082180 -0.045509 -0.049643 -0.000107 0.000959 8 H -0.040147 -0.000137 -0.000553 0.002211 0.001403 0.000209 9 C -0.082180 0.273842 0.000959 -0.000107 -0.049643 -0.045509 10 H -0.000137 -0.040147 0.000209 0.001403 0.002211 -0.000553 11 C -0.080102 0.000763 0.000950 0.001785 0.000182 0.000918 12 H -0.001951 0.000056 0.000058 0.002263 0.000003 0.000062 13 H 0.002628 -0.000070 -0.000059 0.000055 0.000000 -0.000010 14 C 0.000763 -0.080102 0.000918 0.000182 0.001785 0.000950 15 H 0.000056 -0.001951 0.000062 0.000003 0.002263 0.000058 16 H -0.000070 0.002628 -0.000010 0.000000 0.000055 -0.000059 7 8 9 10 11 12 1 C 0.273842 -0.040147 -0.082180 -0.000137 -0.080102 -0.001951 2 C -0.082180 -0.000137 0.273842 -0.040147 0.000763 0.000056 3 H -0.045509 -0.000553 0.000959 0.000209 0.000950 0.000058 4 H -0.049643 0.002211 -0.000107 0.001403 0.001785 0.002263 5 H -0.000107 0.001403 -0.049643 0.002211 0.000182 0.000003 6 H 0.000959 0.000209 -0.045509 -0.000553 0.000918 0.000062 7 C 5.268853 0.398238 0.004460 -0.000032 0.544571 -0.054808 8 H 0.398238 0.459301 -0.000032 0.000000 -0.040980 0.002310 9 C 0.004460 -0.000032 5.268853 0.398238 -0.000055 -0.000001 10 H -0.000032 0.000000 0.398238 0.459301 0.000002 0.000000 11 C 0.544571 -0.040980 -0.000055 0.000002 5.195556 0.399805 12 H -0.054808 0.002310 -0.000001 0.000000 0.399805 0.469531 13 H -0.051141 -0.002115 0.000001 0.000000 0.396010 -0.021668 14 C -0.000055 0.000002 0.544571 -0.040980 0.000000 0.000000 15 H -0.000001 0.000000 -0.054808 0.002310 0.000000 0.000000 16 H 0.000001 0.000000 -0.051141 -0.002115 0.000000 0.000000 13 14 15 16 1 C 0.002628 0.000763 0.000056 -0.000070 2 C -0.000070 -0.080102 -0.001951 0.002628 3 H -0.000059 0.000918 0.000062 -0.000010 4 H 0.000055 0.000182 0.000003 0.000000 5 H 0.000000 0.001785 0.002263 0.000055 6 H -0.000010 0.000950 0.000058 -0.000059 7 C -0.051141 -0.000055 -0.000001 0.000001 8 H -0.002115 0.000002 0.000000 0.000000 9 C 0.000001 0.544571 -0.054808 -0.051141 10 H 0.000000 -0.040980 0.002310 -0.002115 11 C 0.396010 0.000000 0.000000 0.000000 12 H -0.021668 0.000000 0.000000 0.000000 13 H 0.466151 0.000000 0.000000 0.000000 14 C 0.000000 5.195556 0.399805 0.396010 15 H 0.000000 0.399805 0.469531 -0.021668 16 H 0.000000 0.396010 -0.021668 0.466151 Mulliken atomic charges: 1 1 C -0.451931 2 C -0.451931 3 H 0.228721 4 H 0.215216 5 H 0.215216 6 H 0.228721 7 C -0.207448 8 H 0.220290 9 C -0.207448 10 H 0.220290 11 C -0.419405 12 H 0.204339 13 H 0.210218 14 C -0.419405 15 H 0.204339 16 H 0.210218 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.007994 2 C -0.007994 7 C 0.012842 9 C 0.012842 11 C -0.004848 14 C -0.004848 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 910.2375 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.8996 YY= -36.1946 ZZ= -42.0928 XY= -0.0380 XZ= -1.6270 YZ= 0.2382 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1627 YY= 2.8677 ZZ= -3.0305 XY= -0.0380 XZ= -1.6270 YZ= 0.2382 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1018.0950 YYYY= -93.2289 ZZZZ= -87.8182 XXXY= 3.9001 XXXZ= -36.2173 YYYX= -1.7141 YYYZ= 0.1251 ZZZX= -1.0228 ZZZY= 1.3288 XXYY= -183.1996 XXZZ= -217.8857 YYZZ= -33.4076 XXYZ= -1.2368 YYXZ= -0.6187 ZZXY= -0.2038 N-N= 2.130977095298D+02 E-N=-9.643706313411D+02 KE= 2.312831657215D+02 1|1|UNPC-CHWS-LAP84|FOpt|RHF|3-21G|C6H10|YC5410|29-Jan-2013|0||# opt h f/3-21g geom=connectivity||Title Card Required||0,1|C,-1.7742880868,0. 3037520005,-0.3407475092|C,-0.3842459344,0.4234779394,0.3407837929|H,- 1.6350133902,-0.1264543117,-1.3276434146|H,-2.398492216,-0.3752703102, 0.2302363685|H,0.2399581898,1.102500259,-0.2302000795|H,-0.523520634,0 .8536842445,1.3276797014|C,-2.4475902658,1.6492412251,-0.4553638136|H, -1.9492724896,2.3648367263,-1.0873184996|C,0.289056252,-0.9220112825,0 .4554000898|H,-0.2092615292,-1.637606794,1.0873547603|C,-3.556508731,1 .9897721381,0.1663592305|H,-4.0818876934,1.3033237082,0.8048179282|H,- 3.9878326628,2.9670593232,0.0614071004|C,1.3979747144,-1.2625421914,-0 .1663229617|H,1.9233536779,-0.5760937546,-0.8047816511|H,1.829298659,- 2.2398293699,-0.0613708227||Version=EM64W-G09RevC.01|State=1-A|HF=-231 .6925353|RMSD=6.060e-009|RMSF=1.891e-005|Dipole=0.,0.,0.|Quadrupole=-0 .3311426,0.9459956,-0.614853,-0.090646,-2.0372711,-1.2098596|PG=C01 [X (C6H10)]||@ AND ALL THIS SCIENCE I DON'T UNDERSTAND IT'S JUST MY JOB FIVE DAYS A WEEK -- ELTON JOHN, "ROCKET MAN" Job cpu time: 0 days 0 hours 0 minutes 20.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 29 22:58:23 2013.