Entering Link 1 = C:\G09W\l1.exe PID= 4216. 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 22-Oct-2012 ****************************************** %mem=250MB %chk=\\ic.ac.uk\homes\wx610\Desktop\molecule 3\15_HEXADIENE_ANTI.chk -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------------------- 1,5-haxadiene(anti) optimisation -------------------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -2.79412 2.77556 -0.07253 H -3.3087 3.69992 0.08768 H -3.31204 1.94176 -0.49849 C -1.4864 2.66086 0.26406 C -0.74578 1.33048 0.03349 H -0.96848 3.49465 0.69003 C 0.74349 1.61252 -0.23874 H -0.83895 0.71492 0.90372 H -1.17278 0.82572 -0.80781 H 0.83666 2.22808 -1.10897 H 1.17049 2.11728 0.60256 C 1.48411 0.28214 -0.46931 C 2.79183 0.16744 -0.13272 H 0.96619 -0.55166 -0.89528 H 3.30641 -0.75692 -0.29293 H 3.30975 1.00123 0.29324 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.54 estimate D2E/DX2 ! ! R5 R(4,6) 1.07 estimate D2E/DX2 ! ! R6 R(5,7) 1.54 estimate D2E/DX2 ! ! R7 R(5,8) 1.07 estimate D2E/DX2 ! ! R8 R(5,9) 1.07 estimate D2E/DX2 ! ! R9 R(7,10) 1.07 estimate D2E/DX2 ! ! R10 R(7,11) 1.07 estimate D2E/DX2 ! ! R11 R(7,12) 1.54 estimate D2E/DX2 ! ! R12 R(12,13) 1.3552 estimate D2E/DX2 ! ! R13 R(12,14) 1.07 estimate D2E/DX2 ! ! R14 R(13,15) 1.07 estimate D2E/DX2 ! ! R15 R(13,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.0 estimate D2E/DX2 ! ! A5 A(1,4,6) 120.0 estimate D2E/DX2 ! ! A6 A(5,4,6) 120.0 estimate D2E/DX2 ! ! A7 A(4,5,7) 109.4712 estimate D2E/DX2 ! ! A8 A(4,5,8) 109.4712 estimate D2E/DX2 ! ! A9 A(4,5,9) 109.4712 estimate D2E/DX2 ! ! A10 A(7,5,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,5,9) 109.4712 estimate D2E/DX2 ! ! A12 A(8,5,9) 109.4712 estimate D2E/DX2 ! ! A13 A(5,7,10) 109.4712 estimate D2E/DX2 ! ! A14 A(5,7,11) 109.4712 estimate D2E/DX2 ! ! A15 A(5,7,12) 109.4712 estimate D2E/DX2 ! ! A16 A(10,7,11) 109.4712 estimate D2E/DX2 ! ! A17 A(10,7,12) 109.4712 estimate D2E/DX2 ! ! A18 A(11,7,12) 109.4712 estimate D2E/DX2 ! ! A19 A(7,12,13) 120.0 estimate D2E/DX2 ! ! A20 A(7,12,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A22 A(12,13,15) 120.0 estimate D2E/DX2 ! ! A23 A(12,13,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,13,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -179.9999 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.0001 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.0001 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -179.9999 estimate D2E/DX2 ! ! D5 D(1,4,5,7) 150.0 estimate D2E/DX2 ! ! D6 D(1,4,5,8) -90.0 estimate D2E/DX2 ! ! D7 D(1,4,5,9) 30.0 estimate D2E/DX2 ! ! D8 D(6,4,5,7) -30.0 estimate D2E/DX2 ! ! D9 D(6,4,5,8) 90.0 estimate D2E/DX2 ! ! D10 D(6,4,5,9) -150.0 estimate D2E/DX2 ! ! D11 D(4,5,7,10) -60.0 estimate D2E/DX2 ! ! D12 D(4,5,7,11) 60.0 estimate D2E/DX2 ! ! D13 D(4,5,7,12) 180.0 estimate D2E/DX2 ! ! D14 D(8,5,7,10) 180.0 estimate D2E/DX2 ! ! D15 D(8,5,7,11) -60.0 estimate D2E/DX2 ! ! D16 D(8,5,7,12) 60.0 estimate D2E/DX2 ! ! D17 D(9,5,7,10) 60.0 estimate D2E/DX2 ! ! D18 D(9,5,7,11) 180.0 estimate D2E/DX2 ! ! D19 D(9,5,7,12) -60.0 estimate D2E/DX2 ! ! D20 D(5,7,12,13) -150.0 estimate D2E/DX2 ! ! D21 D(5,7,12,14) 30.0 estimate D2E/DX2 ! ! D22 D(10,7,12,13) 90.0 estimate D2E/DX2 ! ! D23 D(10,7,12,14) -90.0 estimate D2E/DX2 ! ! D24 D(11,7,12,13) -30.0 estimate D2E/DX2 ! ! D25 D(11,7,12,14) 150.0 estimate D2E/DX2 ! ! D26 D(7,12,13,15) 179.9999 estimate D2E/DX2 ! ! D27 D(7,12,13,16) -0.0002 estimate D2E/DX2 ! ! D28 D(14,12,13,15) -0.0001 estimate D2E/DX2 ! ! D29 D(14,12,13,16) 179.9998 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.794118 2.775560 -0.072526 2 1 0 -3.308704 3.699917 0.087678 3 1 0 -3.312040 1.941765 -0.498488 4 6 0 -1.486404 2.660860 0.264064 5 6 0 -0.745783 1.330478 0.033486 6 1 0 -0.968482 3.494655 0.690027 7 6 0 0.743494 1.612520 -0.238736 8 1 0 -0.838954 0.714920 0.903720 9 1 0 -1.172784 0.825715 -0.807813 10 1 0 0.836664 2.228078 -1.108971 11 1 0 1.170495 2.117283 0.602563 12 6 0 1.484114 0.282138 -0.469314 13 6 0 2.791829 0.167439 -0.132724 14 1 0 0.966193 -0.551656 -0.895277 15 1 0 3.306415 -0.756918 -0.292929 16 1 0 3.309751 1.001234 0.293236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.853294 0.000000 4 C 1.355200 2.105120 2.105120 0.000000 5 C 2.509019 3.490808 2.691159 1.540000 0.000000 6 H 2.105120 2.425200 3.052261 1.070000 2.272510 7 C 3.727598 4.569910 4.077159 2.514809 1.540000 8 H 3.003658 3.959267 3.096367 2.148263 1.070000 9 H 2.640315 3.691218 2.432624 2.148263 1.070000 10 H 3.815302 4.558767 4.203143 2.732978 2.148263 11 H 4.075197 4.778395 4.619116 2.732978 2.148263 12 C 4.967682 5.912914 5.075264 3.875582 2.514809 13 C 6.165121 7.052906 6.367042 4.967682 3.727598 14 H 5.087949 6.108749 4.967682 4.204707 2.708485 15 H 7.052906 7.985489 7.150460 5.912914 4.569910 16 H 6.367042 7.150461 6.734949 5.075264 4.077159 6 7 8 9 10 6 H 0.000000 7 C 2.708485 0.000000 8 H 2.790944 2.148263 0.000000 9 H 3.067328 2.148263 1.747303 0.000000 10 H 2.845902 1.070000 3.024610 2.468846 0.000000 11 H 2.545589 1.070000 2.468846 3.024610 1.747303 12 C 4.204707 1.540000 2.732978 2.732978 2.148263 13 C 5.087949 2.509019 3.815302 4.075197 3.003658 14 H 4.756972 2.272510 2.845902 2.545589 2.790944 15 H 6.108749 3.490808 4.558767 4.778395 3.959267 16 H 4.967682 2.691159 4.203143 4.619117 3.096367 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 C 2.640315 1.355200 0.000000 14 H 3.067328 1.070000 2.105120 0.000000 15 H 3.691218 2.105120 1.070000 2.425200 0.000000 16 H 2.432625 2.105120 1.070000 3.052261 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.077006 -0.156562 -0.098496 2 1 0 -3.965228 0.435667 -0.170793 3 1 0 -3.131918 -1.219232 -0.210816 4 6 0 -1.882488 0.439272 0.135328 5 6 0 -0.604112 -0.413094 0.239378 6 1 0 -1.827576 1.501943 0.247649 7 6 0 0.604112 0.413094 -0.239378 8 1 0 -0.453883 -0.707971 1.256914 9 1 0 -0.705598 -1.284486 -0.373220 10 1 0 0.453883 0.707971 -1.256914 11 1 0 0.705598 1.284486 0.373220 12 6 0 1.882488 -0.439272 -0.135328 13 6 0 3.077006 0.156562 0.098496 14 1 0 1.827576 -1.501943 -0.247649 15 1 0 3.965228 -0.435667 0.170793 16 1 0 3.131918 1.219233 0.210815 --------------------------------------------------------------------- Rotational constants (GHZ): 18.4753034 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 210.9458803170 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) = -231.680294534 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 5.213514 0.393662 0.400332 0.540405 -0.085311 -0.038773 2 H 0.393662 0.465117 -0.018968 -0.051049 0.002666 -0.001300 3 H 0.400332 -0.018968 0.463262 -0.054113 -0.001583 0.001977 4 C 0.540405 -0.051049 -0.054113 5.278820 0.277539 0.398196 5 C -0.085311 0.002666 -0.001583 0.277539 5.451121 -0.032422 6 H -0.038773 -0.001300 0.001977 0.398196 -0.032422 0.446657 7 C 0.002974 -0.000074 0.000020 -0.079870 0.235494 -0.002282 8 H -0.001327 -0.000059 0.000271 -0.045504 0.382889 0.001060 9 H -0.000133 0.000062 0.001584 -0.045351 0.392744 0.001724 10 H 0.000133 -0.000003 0.000007 0.000297 -0.046820 0.000477 11 H 0.000064 0.000001 0.000001 -0.001007 -0.044334 0.001669 12 C -0.000074 0.000000 0.000000 0.004563 -0.079870 0.000020 13 C 0.000000 0.000000 0.000000 -0.000074 0.002974 0.000000 14 H 0.000000 0.000000 0.000000 0.000020 -0.002282 0.000001 15 H 0.000000 0.000000 0.000000 0.000000 -0.000074 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000020 0.000000 7 8 9 10 11 12 1 C 0.002974 -0.001327 -0.000133 0.000133 0.000064 -0.000074 2 H -0.000074 -0.000059 0.000062 -0.000003 0.000001 0.000000 3 H 0.000020 0.000271 0.001584 0.000007 0.000001 0.000000 4 C -0.079870 -0.045504 -0.045351 0.000297 -0.001007 0.004563 5 C 0.235494 0.382889 0.392744 -0.046820 -0.044334 -0.079870 6 H -0.002282 0.001060 0.001724 0.000477 0.001669 0.000020 7 C 5.451121 -0.046820 -0.044334 0.382889 0.392744 0.277539 8 H -0.046820 0.492632 -0.022753 0.003303 -0.001510 0.000297 9 H -0.044334 -0.022753 0.490198 -0.001510 0.003005 -0.001007 10 H 0.382889 0.003303 -0.001510 0.492632 -0.022753 -0.045504 11 H 0.392744 -0.001510 0.003005 -0.022753 0.490198 -0.045351 12 C 0.277539 0.000297 -0.001007 -0.045504 -0.045351 5.278820 13 C -0.085311 0.000133 0.000064 -0.001327 -0.000133 0.540405 14 H -0.032422 0.000477 0.001669 0.001060 0.001724 0.398196 15 H 0.002666 -0.000003 0.000001 -0.000059 0.000062 -0.051049 16 H -0.001583 0.000007 0.000001 0.000271 0.001584 -0.054113 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C -0.000074 0.000020 0.000000 0.000000 5 C 0.002974 -0.002282 -0.000074 0.000020 6 H 0.000000 0.000001 0.000000 0.000000 7 C -0.085311 -0.032422 0.002666 -0.001583 8 H 0.000133 0.000477 -0.000003 0.000007 9 H 0.000064 0.001669 0.000001 0.000001 10 H -0.001327 0.001060 -0.000059 0.000271 11 H -0.000133 0.001724 0.000062 0.001584 12 C 0.540405 0.398196 -0.051049 -0.054113 13 C 5.213514 -0.038773 0.393662 0.400332 14 H -0.038773 0.446657 -0.001300 0.001977 15 H 0.393662 -0.001300 0.465117 -0.018968 16 H 0.400332 0.001977 -0.018968 0.463262 Mulliken atomic charges: 1 1 C -0.425466 2 H 0.209944 3 H 0.207209 4 C -0.222873 5 C -0.452752 6 H 0.222995 7 C -0.452752 8 H 0.236906 9 H 0.224036 10 H 0.236906 11 H 0.224036 12 C -0.222873 13 C -0.425466 14 H 0.222995 15 H 0.209944 16 H 0.207209 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008312 4 C 0.000122 5 C 0.008191 7 C 0.008190 12 C 0.000122 13 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= 18.9092 YYYX= 0.5440 YYYZ= 3.7502 ZZZX= -0.2718 ZZZY= -1.0095 XXYY= -193.3240 XXZZ= -231.2060 YYZZ= -29.9208 XXYZ= 3.6347 YYXZ= 1.0083 ZZXY= 1.4116 N-N= 2.109458803170D+02 E-N=-9.599511009942D+02 KE= 2.311246842453D+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 0.052108314 0.003723484 0.015421679 2 1 -0.005663896 -0.000433870 -0.001342110 3 1 -0.004874846 0.001134952 -0.001591477 4 6 -0.054786174 -0.018351755 -0.020190343 5 6 0.006004021 0.036406102 0.005361302 6 1 0.004399115 -0.000255185 0.002338639 7 6 -0.006004014 -0.036406091 -0.005361306 8 1 -0.000333987 -0.007322551 0.008224162 9 1 -0.005553555 -0.005089581 -0.005749269 10 1 0.000333986 0.007322553 -0.008224163 11 1 0.005553551 0.005089573 0.005749261 12 6 0.054786169 0.018351745 0.020190368 13 6 -0.052108278 -0.003723440 -0.015421813 14 1 -0.004399122 0.000255176 -0.002338612 15 1 0.005663889 0.000433860 0.001342136 16 1 0.004874827 -0.001134973 0.001591545 ------------------------------------------------------------------- Cartesian Forces: Max 0.054786174 RMS 0.018709217 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.042840185 RMS 0.009138562 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=-1.52786281D-02 EMin= 2.36824054D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04012030 RMS(Int)= 0.00112764 Iteration 2 RMS(Cart)= 0.00151542 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 2.02201 0.00215 0.00000 0.00554 0.00554 2.02755 R2 2.02201 0.00211 0.00000 0.00544 0.00544 2.02745 R3 2.56096 -0.04284 0.00000 -0.07725 -0.07725 2.48371 R4 2.91018 -0.00881 0.00000 -0.02934 -0.02934 2.88084 R5 2.02201 0.00286 0.00000 0.00738 0.00738 2.02939 R6 2.91018 0.00705 0.00000 0.02348 0.02348 2.93366 R7 2.02201 0.01093 0.00000 0.02820 0.02820 2.05021 R8 2.02201 0.00914 0.00000 0.02358 0.02358 2.04558 R9 2.02201 0.01093 0.00000 0.02820 0.02820 2.05021 R10 2.02201 0.00914 0.00000 0.02358 0.02358 2.04558 R11 2.91018 -0.00881 0.00000 -0.02934 -0.02934 2.88084 R12 2.56096 -0.04284 0.00000 -0.07725 -0.07725 2.48371 R13 2.02201 0.00286 0.00000 0.00738 0.00738 2.02939 R14 2.02201 0.00215 0.00000 0.00554 0.00554 2.02755 R15 2.02201 0.00211 0.00000 0.00544 0.00544 2.02745 A1 2.09440 -0.00687 0.00000 -0.03920 -0.03920 2.05519 A2 2.09440 0.00407 0.00000 0.02324 0.02324 2.11764 A3 2.09440 0.00280 0.00000 0.01596 0.01596 2.11035 A4 2.09440 0.01585 0.00000 0.06735 0.06734 2.16174 A5 2.09440 -0.00393 0.00000 -0.01092 -0.01092 2.08347 A6 2.09440 -0.01191 0.00000 -0.05643 -0.05643 2.03796 A7 1.91063 0.01157 0.00000 0.05541 0.05523 1.96586 A8 1.91063 -0.00255 0.00000 -0.00395 -0.00416 1.90647 A9 1.91063 -0.00436 0.00000 -0.01922 -0.01951 1.89112 A10 1.91063 -0.00350 0.00000 -0.01233 -0.01260 1.89803 A11 1.91063 -0.00185 0.00000 -0.00238 -0.00238 1.90825 A12 1.91063 0.00068 0.00000 -0.01752 -0.01778 1.89286 A13 1.91063 -0.00350 0.00000 -0.01233 -0.01260 1.89803 A14 1.91063 -0.00185 0.00000 -0.00238 -0.00238 1.90825 A15 1.91063 0.01157 0.00000 0.05541 0.05523 1.96586 A16 1.91063 0.00068 0.00000 -0.01752 -0.01778 1.89286 A17 1.91063 -0.00255 0.00000 -0.00395 -0.00416 1.90647 A18 1.91063 -0.00436 0.00000 -0.01922 -0.01951 1.89112 A19 2.09440 0.01585 0.00000 0.06735 0.06734 2.16174 A20 2.09440 -0.01191 0.00000 -0.05643 -0.05643 2.03796 A21 2.09440 -0.00393 0.00000 -0.01092 -0.01092 2.08347 A22 2.09440 0.00407 0.00000 0.02324 0.02324 2.11764 A23 2.09440 0.00280 0.00000 0.01596 0.01596 2.11035 A24 2.09440 -0.00687 0.00000 -0.03920 -0.03920 2.05519 D1 -3.14159 -0.00041 0.00000 -0.01074 -0.01078 3.13082 D2 0.00000 -0.00027 0.00000 -0.00547 -0.00543 -0.00542 D3 0.00000 -0.00053 0.00000 -0.01354 -0.01357 -0.01357 D4 -3.14159 -0.00039 0.00000 -0.00826 -0.00822 3.13337 D5 2.61799 -0.00039 0.00000 -0.03991 -0.04011 2.57788 D6 -1.57080 0.00085 0.00000 -0.02350 -0.02351 -1.59430 D7 0.52360 -0.00255 0.00000 -0.05915 -0.05902 0.46458 D8 -0.52360 -0.00054 0.00000 -0.04518 -0.04534 -0.56894 D9 1.57080 0.00071 0.00000 -0.02878 -0.02873 1.54206 D10 -2.61799 -0.00269 0.00000 -0.06443 -0.06424 -2.68223 D11 -1.04720 0.00182 0.00000 0.02154 0.02143 -1.02577 D12 1.04720 -0.00061 0.00000 -0.00894 -0.00909 1.03810 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D15 -1.04720 -0.00244 0.00000 -0.03047 -0.03052 -1.07772 D16 1.04720 -0.00182 0.00000 -0.02154 -0.02143 1.02577 D17 1.04720 0.00244 0.00000 0.03047 0.03052 1.07772 D18 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D19 -1.04720 0.00061 0.00000 0.00894 0.00909 -1.03810 D20 -2.61799 0.00039 0.00000 0.03991 0.04011 -2.57788 D21 0.52360 0.00054 0.00000 0.04518 0.04534 0.56894 D22 1.57080 -0.00085 0.00000 0.02350 0.02351 1.59430 D23 -1.57080 -0.00071 0.00000 0.02878 0.02873 -1.54206 D24 -0.52360 0.00255 0.00000 0.05915 0.05902 -0.46458 D25 2.61799 0.00269 0.00000 0.06443 0.06424 2.68223 D26 3.14159 0.00041 0.00000 0.01074 0.01078 -3.13082 D27 0.00000 0.00053 0.00000 0.01354 0.01358 0.01357 D28 0.00000 0.00027 0.00000 0.00546 0.00543 0.00542 D29 3.14159 0.00039 0.00000 0.00826 0.00822 -3.13337 Item Value Threshold Converged? Maximum Force 0.042840 0.000450 NO RMS Force 0.009139 0.000300 NO Maximum Displacement 0.091787 0.001800 NO RMS Displacement 0.039601 0.001200 NO Predicted change in Energy=-8.207756D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.798243 2.787659 -0.073998 2 1 0 -3.313040 3.712875 0.099621 3 1 0 -3.348863 1.987381 -0.529457 4 6 0 -1.534975 2.636147 0.255607 5 6 0 -0.751993 1.344705 0.047891 6 1 0 -1.005375 3.456146 0.703268 7 6 0 0.749704 1.598293 -0.253141 8 1 0 -0.830228 0.731948 0.939780 9 1 0 -1.197075 0.805419 -0.778443 10 1 0 0.827939 2.211051 -1.145031 11 1 0 1.194786 2.137579 0.573192 12 6 0 1.532685 0.306852 -0.460857 13 6 0 2.795953 0.155339 -0.131252 14 1 0 1.003086 -0.513148 -0.908518 15 1 0 3.310751 -0.769877 -0.304871 16 1 0 3.346573 0.955618 0.324207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072933 0.000000 3 H 1.072879 1.836941 0.000000 4 C 1.314322 2.084512 2.080243 0.000000 5 C 2.506813 3.488534 2.736804 1.524476 0.000000 6 H 2.065283 2.399087 3.028006 1.073907 2.225288 7 C 3.746279 4.593668 4.126256 2.560414 1.552424 8 H 3.021056 3.969402 3.174632 2.142600 1.084924 9 H 2.643720 3.701568 2.467634 2.129553 1.082476 10 H 3.824759 4.577373 4.227840 2.779542 2.160972 11 H 4.097040 4.798575 4.677941 2.793031 2.166688 12 C 5.006097 5.949470 5.163177 3.917841 2.560414 13 C 6.182832 7.073130 6.424462 5.006097 3.746279 14 H 5.103121 6.124097 5.033467 4.208919 2.728853 15 H 7.073130 8.008326 7.211335 5.949470 4.593668 16 H 6.424462 7.211335 6.828041 5.163177 4.126256 6 7 8 9 10 6 H 0.000000 7 C 2.728853 0.000000 8 H 2.740050 2.160972 0.000000 9 H 3.042790 2.166688 1.758484 0.000000 10 H 2.885743 1.084924 3.046917 2.492161 0.000000 11 H 2.568316 1.082476 2.492161 3.053288 1.758484 12 C 4.208919 1.524476 2.779542 2.793031 2.142600 13 C 5.103121 2.506813 3.824759 4.097040 3.021056 14 H 4.731497 2.225288 2.885743 2.568316 2.740050 15 H 6.124096 3.488534 4.577373 4.798575 3.969402 16 H 5.033467 2.736804 4.227840 4.677941 3.174632 11 12 13 14 15 11 H 0.000000 12 C 2.129553 0.000000 13 C 2.643720 1.314322 0.000000 14 H 3.042790 1.073907 2.065283 0.000000 15 H 3.701568 2.084512 1.072933 2.399087 0.000000 16 H 2.467634 2.080243 1.072879 3.028006 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 -3.086559 -0.139233 -0.103073 2 1 0 -3.974190 0.460310 -0.165084 3 1 0 -3.187526 -1.197661 -0.246617 4 6 0 -1.912591 0.400635 0.137312 5 6 0 -0.618239 -0.396741 0.250762 6 1 0 -1.838846 1.463815 0.269546 7 6 0 0.618239 0.396741 -0.250762 8 1 0 -0.458293 -0.672841 1.287703 9 1 0 -0.723619 -1.302451 -0.332624 10 1 0 0.458293 0.672841 -1.287703 11 1 0 0.723619 1.302451 0.332624 12 6 0 1.912591 -0.400635 -0.137312 13 6 0 3.086559 0.139233 0.103073 14 1 0 1.838846 -1.463815 -0.269546 15 1 0 3.974190 -0.460310 0.165084 16 1 0 3.187526 1.197661 0.246618 --------------------------------------------------------------------- Rotational constants (GHZ): 19.3162839 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 211.2487323565 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 0.001420913 0.000823834 -0.000463253 2 1 -0.001894633 -0.000939550 -0.000534965 3 1 -0.003073276 0.000821993 -0.000859340 4 6 0.004294710 -0.004693300 -0.001357598 5 6 0.001873387 0.006847514 0.000663468 6 1 0.002037842 0.000128964 0.002152594 7 6 -0.001873384 -0.006847513 -0.000663476 8 1 0.000273382 -0.001101716 0.000314576 9 1 -0.000175399 -0.003231562 0.000226145 10 1 -0.000273381 0.001101714 -0.000314575 11 1 0.000175399 0.003231564 -0.000226144 12 6 -0.004294714 0.004693301 0.001357601 13 6 -0.001420923 -0.000823846 0.000463288 14 1 -0.002037841 -0.000128963 -0.002152598 15 1 0.001894638 0.000939556 0.000534948 16 1 0.003073279 -0.000821989 0.000859329 ------------------------------------------------------------------- Cartesian Forces: Max 0.006847514 RMS 0.002348745 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004843770 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=-2.53124775D-03 EMin= 2.34633963D-03 Quartic linear search produced a step of 0.05130. Iteration 1 RMS(Cart)= 0.08693803 RMS(Int)= 0.00282821 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 2.02755 0.00001 0.00028 0.00020 0.00048 2.02803 R2 2.02745 0.00133 0.00028 0.00383 0.00411 2.03156 R3 2.48371 0.00396 -0.00396 0.00519 0.00123 2.48494 R4 2.88084 -0.00484 -0.00150 -0.01828 -0.01978 2.86106 R5 2.02939 0.00200 0.00038 0.00575 0.00613 2.03552 R6 2.93366 -0.00435 0.00120 -0.01500 -0.01380 2.91986 R7 2.05021 0.00086 0.00145 0.00322 0.00466 2.05487 R8 2.04558 0.00151 0.00121 0.00487 0.00608 2.05166 R9 2.05021 0.00086 0.00145 0.00322 0.00466 2.05487 R10 2.04558 0.00151 0.00121 0.00487 0.00608 2.05166 R11 2.88084 -0.00484 -0.00150 -0.01828 -0.01978 2.86106 R12 2.48371 0.00396 -0.00396 0.00519 0.00123 2.48494 R13 2.02939 0.00200 0.00038 0.00575 0.00613 2.03552 R14 2.02755 0.00001 0.00028 0.00020 0.00048 2.02803 R15 2.02745 0.00133 0.00028 0.00383 0.00411 2.03156 A1 2.05519 -0.00349 -0.00201 -0.02323 -0.02525 2.02994 A2 2.11764 0.00088 0.00119 0.00620 0.00739 2.12503 A3 2.11035 0.00261 0.00082 0.01705 0.01786 2.12821 A4 2.16174 0.00225 0.00345 0.01231 0.01573 2.17747 A5 2.08347 0.00063 -0.00056 0.00559 0.00499 2.08847 A6 2.03796 -0.00288 -0.00289 -0.01796 -0.02088 2.01708 A7 1.96586 -0.00319 0.00283 -0.01114 -0.00831 1.95755 A8 1.90647 0.00096 -0.00021 0.00354 0.00330 1.90978 A9 1.89112 0.00239 -0.00100 0.02129 0.02027 1.91139 A10 1.89803 0.00098 -0.00065 -0.00007 -0.00073 1.89729 A11 1.90825 0.00016 -0.00012 -0.00032 -0.00044 1.90782 A12 1.89286 -0.00127 -0.00091 -0.01361 -0.01457 1.87829 A13 1.89803 0.00098 -0.00065 -0.00007 -0.00073 1.89729 A14 1.90825 0.00016 -0.00012 -0.00032 -0.00044 1.90782 A15 1.96586 -0.00319 0.00283 -0.01114 -0.00831 1.95755 A16 1.89286 -0.00127 -0.00091 -0.01361 -0.01457 1.87829 A17 1.90647 0.00096 -0.00021 0.00354 0.00330 1.90978 A18 1.89112 0.00239 -0.00100 0.02129 0.02027 1.91139 A19 2.16174 0.00225 0.00345 0.01231 0.01573 2.17747 A20 2.03796 -0.00288 -0.00289 -0.01796 -0.02088 2.01708 A21 2.08347 0.00063 -0.00056 0.00559 0.00499 2.08847 A22 2.11764 0.00088 0.00119 0.00620 0.00739 2.12503 A23 2.11035 0.00261 0.00082 0.01705 0.01786 2.12821 A24 2.05519 -0.00349 -0.00201 -0.02323 -0.02525 2.02994 D1 3.13082 -0.00041 -0.00055 -0.01804 -0.01865 3.11217 D2 -0.00542 -0.00018 -0.00028 -0.00290 -0.00312 -0.00855 D3 -0.01357 -0.00028 -0.00070 -0.01346 -0.01422 -0.02779 D4 3.13337 -0.00006 -0.00042 0.00167 0.00131 3.13468 D5 2.57788 -0.00069 -0.00206 -0.14610 -0.14821 2.42967 D6 -1.59430 -0.00087 -0.00121 -0.15104 -0.15230 -1.74661 D7 0.46458 -0.00049 -0.00303 -0.15320 -0.15625 0.30833 D8 -0.56894 -0.00090 -0.00233 -0.16081 -0.16310 -0.73204 D9 1.54206 -0.00108 -0.00147 -0.16575 -0.16719 1.37487 D10 -2.68223 -0.00071 -0.00330 -0.16791 -0.17114 -2.85337 D11 -1.02577 -0.00018 0.00110 -0.00281 -0.00171 -1.02748 D12 1.03810 -0.00105 -0.00047 -0.01943 -0.01989 1.01821 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D15 -1.07772 -0.00087 -0.00157 -0.01662 -0.01818 -1.09590 D16 1.02577 0.00018 -0.00110 0.00281 0.00171 1.02748 D17 1.07772 0.00087 0.00157 0.01662 0.01818 1.09590 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -1.03810 0.00105 0.00047 0.01943 0.01989 -1.01821 D20 -2.57788 0.00069 0.00206 0.14610 0.14821 -2.42967 D21 0.56894 0.00090 0.00233 0.16081 0.16310 0.73204 D22 1.59430 0.00087 0.00121 0.15104 0.15230 1.74661 D23 -1.54206 0.00108 0.00147 0.16575 0.16719 -1.37487 D24 -0.46458 0.00049 0.00303 0.15320 0.15625 -0.30833 D25 2.68223 0.00071 0.00330 0.16791 0.17114 2.85337 D26 -3.13082 0.00041 0.00055 0.01804 0.01865 -3.11217 D27 0.01357 0.00028 0.00070 0.01346 0.01422 0.02779 D28 0.00542 0.00018 0.00028 0.00290 0.00312 0.00855 D29 -3.13337 0.00006 0.00042 -0.00167 -0.00131 -3.13468 Item Value Threshold Converged? Maximum Force 0.004844 0.000450 NO RMS Force 0.001851 0.000300 NO Maximum Displacement 0.215179 0.001800 NO RMS Displacement 0.087193 0.001200 NO Predicted change in Energy=-1.725014D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.764965 2.790354 -0.104945 2 1 0 -3.289670 3.707395 0.083347 3 1 0 -3.309410 2.030201 -0.635503 4 6 0 -1.525228 2.607947 0.293717 5 6 0 -0.734233 1.332024 0.097327 6 1 0 -1.012037 3.397197 0.817136 7 6 0 0.731943 1.610974 -0.302578 8 1 0 -0.740644 0.756949 1.020185 9 1 0 -1.206803 0.726857 -0.670254 10 1 0 0.738355 2.186050 -1.225436 11 1 0 1.204513 2.216141 0.465003 12 6 0 1.522938 0.335052 -0.498967 13 6 0 2.762676 0.152645 -0.100305 14 1 0 1.009747 -0.454199 -1.022386 15 1 0 3.287380 -0.764397 -0.288597 16 1 0 3.307121 0.912797 0.430252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073188 0.000000 3 H 1.075055 1.824860 0.000000 4 C 1.314973 2.089569 2.092976 0.000000 5 C 2.508289 3.488960 2.766953 1.514008 0.000000 6 H 2.071534 2.412941 3.042493 1.077149 2.204595 7 C 3.695723 4.551625 4.076657 2.538571 1.545124 8 H 3.081969 4.010029 3.310745 2.137644 1.087391 9 H 2.646783 3.713469 2.474040 2.137552 1.085693 10 H 3.727457 4.500265 4.093496 2.758555 2.155824 11 H 4.051089 4.750492 4.649859 2.763030 2.162310 12 C 4.956801 5.905335 5.122867 3.884033 2.538571 13 C 6.124732 7.021457 6.378235 4.956801 3.695723 14 H 5.061351 6.084940 4.997704 4.187476 2.736022 15 H 7.021457 7.961963 7.172710 5.905335 4.551625 16 H 6.378235 7.172710 6.794330 5.122867 4.076657 6 7 8 9 10 6 H 0.000000 7 C 2.736022 0.000000 8 H 2.661916 2.155824 0.000000 9 H 3.062838 2.162310 1.753794 0.000000 10 H 2.950059 1.087391 3.045091 2.494214 0.000000 11 H 2.536135 1.085693 2.494214 3.053067 1.753794 12 C 4.187476 1.514008 2.758555 2.763030 2.137644 13 C 5.061351 2.508289 3.727457 4.051089 3.081968 14 H 4.722785 2.204595 2.950059 2.536135 2.661915 15 H 6.084940 3.488960 4.500265 4.750492 4.010029 16 H 4.997704 2.766953 4.093496 4.649859 3.310745 11 12 13 14 15 11 H 0.000000 12 C 2.137552 0.000000 13 C 2.646783 1.314973 0.000000 14 H 3.062838 1.077149 2.071534 0.000000 15 H 3.713469 2.089569 1.073188 2.412941 0.000000 16 H 2.474040 2.092976 1.075055 3.042493 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 -3.056347 -0.145196 -0.125498 2 1 0 -3.951278 0.442459 -0.199600 3 1 0 -3.163817 -1.200779 -0.298532 4 6 0 -1.893882 0.397624 0.162899 5 6 0 -0.598169 -0.369612 0.320051 6 1 0 -1.827063 1.460702 0.323060 7 6 0 0.598169 0.369612 -0.320051 8 1 0 -0.391499 -0.517551 1.377322 9 1 0 -0.699684 -1.349983 -0.135249 10 1 0 0.391499 0.517550 -1.377322 11 1 0 0.699684 1.349983 0.135249 12 6 0 1.893882 -0.397624 -0.162899 13 6 0 3.056347 0.145197 0.125498 14 1 0 1.827063 -1.460702 -0.323060 15 1 0 3.951279 -0.442459 0.199600 16 1 0 3.163817 1.200779 0.298532 --------------------------------------------------------------------- Rotational constants (GHZ): 18.5869078 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 211.9260056496 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) = -231.690495145 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 -0.001019048 0.000554551 -0.001397087 2 1 -0.000026503 0.000223581 -0.000358238 3 1 0.000114161 0.000161601 0.000266824 4 6 0.001874909 -0.001648055 0.001121203 5 6 -0.001330525 0.000367424 -0.000259588 6 1 -0.000471150 -0.000410414 0.000826318 7 6 0.001330519 -0.000367427 0.000259599 8 1 0.000475181 0.000493472 -0.000205794 9 1 -0.000284963 -0.000375221 0.001061162 10 1 -0.000475179 -0.000493476 0.000205793 11 1 0.000284963 0.000375222 -0.001061161 12 6 -0.001874904 0.001648061 -0.001121218 13 6 0.001019057 -0.000554540 0.001397063 14 1 0.000471147 0.000410411 -0.000826312 15 1 0.000026498 -0.000223586 0.000358250 16 1 -0.000114165 -0.000161605 -0.000266814 ------------------------------------------------------------------- Cartesian Forces: Max 0.001874909 RMS 0.000816019 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001459727 RMS 0.000504081 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=-1.38465667D-03 EMin= 1.23154973D-03 Quartic linear search produced a step of 0.86699. Iteration 1 RMS(Cart)= 0.10845454 RMS(Int)= 0.03608792 Iteration 2 RMS(Cart)= 0.04752590 RMS(Int)= 0.00079848 Iteration 3 RMS(Cart)= 0.00110402 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 2.02803 0.00014 0.00042 0.00053 0.00095 2.02898 R2 2.03156 -0.00030 0.00357 -0.00284 0.00073 2.03229 R3 2.48494 0.00146 0.00107 0.00164 0.00271 2.48764 R4 2.86106 -0.00113 -0.01715 0.00139 -0.01576 2.84530 R5 2.03552 -0.00012 0.00531 -0.00288 0.00243 2.03795 R6 2.91986 0.00102 -0.01196 0.01194 -0.00003 2.91984 R7 2.05487 -0.00044 0.00404 -0.00303 0.00101 2.05589 R8 2.05166 -0.00042 0.00527 -0.00365 0.00162 2.05328 R9 2.05487 -0.00044 0.00404 -0.00303 0.00101 2.05589 R10 2.05166 -0.00042 0.00527 -0.00365 0.00162 2.05328 R11 2.86106 -0.00113 -0.01715 0.00139 -0.01576 2.84530 R12 2.48494 0.00146 0.00107 0.00164 0.00271 2.48764 R13 2.03552 -0.00012 0.00531 -0.00288 0.00243 2.03795 R14 2.02803 0.00014 0.00042 0.00053 0.00095 2.02898 R15 2.03156 -0.00030 0.00357 -0.00284 0.00073 2.03229 A1 2.02994 -0.00007 -0.02189 0.00907 -0.01284 2.01711 A2 2.12503 0.00015 0.00641 -0.00111 0.00528 2.13031 A3 2.12821 -0.00008 0.01549 -0.00794 0.00753 2.13574 A4 2.17747 0.00032 0.01364 -0.00250 0.01101 2.18847 A5 2.08847 -0.00023 0.00433 -0.00396 0.00024 2.08871 A6 2.01708 -0.00009 -0.01810 0.00714 -0.01110 2.00598 A7 1.95755 -0.00049 -0.00720 0.00195 -0.00525 1.95230 A8 1.90978 0.00007 0.00286 -0.00290 -0.00006 1.90972 A9 1.91139 0.00024 0.01757 -0.00568 0.01190 1.92329 A10 1.89729 0.00019 -0.00064 0.00048 -0.00017 1.89712 A11 1.90782 0.00024 -0.00038 0.00375 0.00338 1.91119 A12 1.87829 -0.00023 -0.01263 0.00249 -0.01017 1.86812 A13 1.89729 0.00019 -0.00064 0.00048 -0.00017 1.89712 A14 1.90782 0.00024 -0.00038 0.00375 0.00338 1.91119 A15 1.95755 -0.00049 -0.00720 0.00195 -0.00525 1.95230 A16 1.87829 -0.00023 -0.01263 0.00249 -0.01017 1.86812 A17 1.90978 0.00007 0.00286 -0.00290 -0.00006 1.90972 A18 1.91139 0.00024 0.01757 -0.00568 0.01190 1.92329 A19 2.17747 0.00032 0.01364 -0.00250 0.01101 2.18847 A20 2.01708 -0.00009 -0.01810 0.00714 -0.01110 2.00598 A21 2.08847 -0.00023 0.00433 -0.00396 0.00024 2.08871 A22 2.12503 0.00015 0.00641 -0.00111 0.00528 2.13031 A23 2.12821 -0.00008 0.01549 -0.00794 0.00753 2.13574 A24 2.02994 -0.00007 -0.02189 0.00907 -0.01284 2.01711 D1 3.11217 0.00048 -0.01617 0.04392 0.02775 3.13992 D2 -0.00855 0.00018 -0.00271 0.00281 0.00011 -0.00844 D3 -0.02779 0.00026 -0.01233 0.02984 0.01750 -0.01029 D4 3.13468 -0.00003 0.00113 -0.01128 -0.01014 3.12454 D5 2.42967 -0.00079 -0.12850 -0.16485 -0.29335 2.13632 D6 -1.74661 -0.00084 -0.13204 -0.16496 -0.29701 -2.04362 D7 0.30833 -0.00094 -0.13547 -0.16696 -0.30242 0.00591 D8 -0.73204 -0.00051 -0.14141 -0.12536 -0.26676 -0.99880 D9 1.37487 -0.00055 -0.14495 -0.12547 -0.27042 1.10445 D10 -2.85337 -0.00066 -0.14838 -0.12747 -0.27583 -3.12920 D11 -1.02748 -0.00011 -0.00148 -0.00206 -0.00354 -1.03102 D12 1.01821 -0.00014 -0.01725 0.00330 -0.01394 1.00427 D13 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D14 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 -1.09590 -0.00003 -0.01577 0.00536 -0.01040 -1.10630 D16 1.02748 0.00011 0.00148 0.00206 0.00354 1.03102 D17 1.09590 0.00003 0.01576 -0.00536 0.01040 1.10630 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -1.01821 0.00014 0.01725 -0.00330 0.01394 -1.00427 D20 -2.42967 0.00080 0.12850 0.16485 0.29335 -2.13632 D21 0.73204 0.00051 0.14141 0.12536 0.26676 0.99880 D22 1.74661 0.00084 0.13204 0.16496 0.29702 2.04362 D23 -1.37487 0.00055 0.14495 0.12547 0.27042 -1.10445 D24 -0.30833 0.00094 0.13547 0.16696 0.30242 -0.00591 D25 2.85337 0.00066 0.14838 0.12747 0.27583 3.12920 D26 -3.11217 -0.00048 0.01617 -0.04393 -0.02775 -3.13992 D27 0.02779 -0.00026 0.01233 -0.02984 -0.01750 0.01029 D28 0.00855 -0.00018 0.00271 -0.00281 -0.00011 0.00844 D29 -3.13468 0.00003 -0.00113 0.01128 0.01014 -3.12454 Item Value Threshold Converged? Maximum Force 0.001460 0.000450 NO RMS Force 0.000504 0.000300 NO Maximum Displacement 0.386752 0.001800 NO RMS Displacement 0.154835 0.001200 NO Predicted change in Energy=-1.940812D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.697955 2.793256 -0.149179 2 1 0 -3.236910 3.704342 0.030439 3 1 0 -3.182458 2.088043 -0.800719 4 6 0 -1.518028 2.562164 0.386815 5 6 0 -0.699367 1.314210 0.188215 6 1 0 -1.064973 3.306856 1.021797 7 6 0 0.697077 1.628789 -0.393466 8 1 0 -0.573531 0.808390 1.143149 9 1 0 -1.220029 0.624965 -0.470907 10 1 0 0.571241 2.134608 -1.348400 11 1 0 1.217740 2.318034 0.265656 12 6 0 1.515738 0.380834 -0.592066 13 6 0 2.695665 0.149742 -0.056071 14 1 0 1.062684 -0.363857 -1.227047 15 1 0 3.234620 -0.761344 -0.235689 16 1 0 3.180169 0.854955 0.595468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073691 0.000000 3 H 1.075440 1.818299 0.000000 4 C 1.316405 2.094309 2.098894 0.000000 5 C 2.509137 3.489520 2.782544 1.505669 0.000000 6 H 2.074029 2.420350 3.048083 1.078436 2.190699 7 C 3.597486 4.468095 3.927794 2.527196 1.545111 8 H 3.181664 4.088796 3.496089 2.130690 1.087928 9 H 2.643721 3.715067 2.469919 2.139447 1.086549 10 H 3.543951 4.343648 3.793729 2.749331 2.156080 11 H 3.966181 4.671304 4.533408 2.749310 2.165400 12 C 4.875565 5.832742 5.003114 3.862660 2.527196 13 C 6.007327 6.916510 6.234087 4.875565 3.597486 14 H 5.027083 6.051283 4.920854 4.222112 2.814906 15 H 6.916510 7.867266 7.043945 5.832742 4.468095 16 H 6.234087 7.043945 6.629695 5.003114 3.927794 6 7 8 9 10 6 H 0.000000 7 C 2.814906 0.000000 8 H 2.549230 2.156080 0.000000 9 H 3.073230 2.165400 1.748365 0.000000 10 H 3.109532 1.087928 3.045845 2.501533 0.000000 11 H 2.600057 1.086549 2.501533 3.058059 1.748365 12 C 4.222112 1.505669 2.749331 2.749310 2.130690 13 C 5.027083 2.509137 3.543951 3.966181 3.181664 14 H 4.801912 2.190699 3.109532 2.600057 2.549230 15 H 6.051283 3.489520 4.343647 4.671304 4.088796 16 H 4.920854 2.782544 3.793729 4.533408 3.496089 11 12 13 14 15 11 H 0.000000 12 C 2.139447 0.000000 13 C 2.643721 1.316405 0.000000 14 H 3.073230 1.078436 2.074029 0.000000 15 H 3.715067 2.094309 1.073691 2.420350 0.000000 16 H 2.469919 2.098894 1.075440 3.048083 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 -2.994273 -0.182666 -0.151509 2 1 0 -3.903241 0.360600 -0.328862 3 1 0 -3.057960 -1.248531 -0.279759 4 6 0 -1.875335 0.420370 0.190904 5 6 0 -0.561943 -0.265320 0.458986 6 1 0 -1.856757 1.493881 0.292164 7 6 0 0.561943 0.265320 -0.458986 8 1 0 -0.272919 -0.100968 1.494862 9 1 0 -0.664555 -1.338505 0.323579 10 1 0 0.272919 0.100968 -1.494862 11 1 0 0.664555 1.338505 -0.323579 12 6 0 1.875335 -0.420370 -0.190904 13 6 0 2.994273 0.182665 0.151509 14 1 0 1.856757 -1.493881 -0.292164 15 1 0 3.903241 -0.360600 0.328862 16 1 0 3.057960 1.248531 0.279759 --------------------------------------------------------------------- Rotational constants (GHZ): 16.8481209 1.3424843 1.3195703 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 212.7512950885 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. DSYEVD returned Info= 2924 IAlg= 4 N= 74 NDim= 74 NE2= 390498 trying DSYEV. SCF Done: E(RHF) = -231.692174746 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 -0.000516994 0.000407365 -0.001678497 2 1 0.000910383 0.000299797 0.000569245 3 1 0.001074899 -0.000878978 0.001035414 4 6 -0.000438025 0.002427816 0.000558953 5 6 -0.002701637 -0.004621924 0.000886403 6 1 -0.001343223 -0.000452538 0.000049225 7 6 0.002701646 0.004621929 -0.000886420 8 1 0.000955084 0.000834586 -0.000714445 9 1 0.000043884 0.001191436 0.000182522 10 1 -0.000955089 -0.000834580 0.000714446 11 1 -0.000043884 -0.001191437 -0.000182523 12 6 0.000438013 -0.002427831 -0.000558922 13 6 0.000516979 -0.000407382 0.001678524 14 1 0.001343230 0.000452545 -0.000049238 15 1 -0.000910376 -0.000299789 -0.000569259 16 1 -0.001074891 0.000878986 -0.001035427 ------------------------------------------------------------------- Cartesian Forces: Max 0.004621929 RMS 0.001427764 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002317637 RMS 0.000813544 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=-1.11532057D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.29900 -0.29900 Iteration 1 RMS(Cart)= 0.07699507 RMS(Int)= 0.00211496 Iteration 2 RMS(Cart)= 0.00283403 RMS(Int)= 0.00003407 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 2.02898 -0.00011 0.00028 -0.00058 -0.00030 2.02868 R2 2.03229 -0.00054 0.00022 -0.00113 -0.00091 2.03138 R3 2.48764 -0.00132 0.00081 -0.00213 -0.00132 2.48632 R4 2.84530 0.00174 -0.00471 0.00737 0.00266 2.84796 R5 2.03795 -0.00085 0.00073 -0.00217 -0.00144 2.03651 R6 2.91984 0.00232 -0.00001 0.00676 0.00676 2.92659 R7 2.05589 -0.00090 0.00030 -0.00275 -0.00244 2.05344 R8 2.05328 -0.00089 0.00048 -0.00240 -0.00192 2.05136 R9 2.05589 -0.00090 0.00030 -0.00275 -0.00244 2.05344 R10 2.05328 -0.00089 0.00048 -0.00240 -0.00192 2.05136 R11 2.84530 0.00174 -0.00471 0.00737 0.00266 2.84796 R12 2.48764 -0.00132 0.00081 -0.00213 -0.00132 2.48632 R13 2.03795 -0.00085 0.00073 -0.00217 -0.00144 2.03651 R14 2.02898 -0.00011 0.00028 -0.00058 -0.00030 2.02868 R15 2.03229 -0.00054 0.00022 -0.00113 -0.00091 2.03138 A1 2.01711 0.00175 -0.00384 0.01179 0.00786 2.02497 A2 2.13031 -0.00049 0.00158 -0.00375 -0.00227 2.12804 A3 2.13574 -0.00126 0.00225 -0.00784 -0.00569 2.13005 A4 2.18847 -0.00144 0.00329 -0.00837 -0.00511 2.18336 A5 2.08871 -0.00009 0.00007 -0.00082 -0.00079 2.08792 A6 2.00598 0.00153 -0.00332 0.00927 0.00592 2.01190 A7 1.95230 -0.00032 -0.00157 -0.00590 -0.00748 1.94481 A8 1.90972 0.00058 -0.00002 0.00759 0.00755 1.91727 A9 1.92329 -0.00037 0.00356 -0.00433 -0.00080 1.92249 A10 1.89712 -0.00055 -0.00005 -0.00524 -0.00527 1.89185 A11 1.91119 0.00024 0.00101 -0.00132 -0.00032 1.91087 A12 1.86812 0.00044 -0.00304 0.00991 0.00686 1.87497 A13 1.89712 -0.00055 -0.00005 -0.00524 -0.00527 1.89185 A14 1.91119 0.00024 0.00101 -0.00132 -0.00032 1.91087 A15 1.95230 -0.00032 -0.00157 -0.00590 -0.00748 1.94481 A16 1.86812 0.00044 -0.00304 0.00991 0.00686 1.87497 A17 1.90972 0.00058 -0.00002 0.00759 0.00755 1.91727 A18 1.92329 -0.00037 0.00356 -0.00433 -0.00080 1.92249 A19 2.18847 -0.00144 0.00329 -0.00837 -0.00511 2.18336 A20 2.00598 0.00153 -0.00332 0.00927 0.00592 2.01190 A21 2.08871 -0.00009 0.00007 -0.00082 -0.00079 2.08792 A22 2.13031 -0.00049 0.00158 -0.00375 -0.00227 2.12804 A23 2.13574 -0.00126 0.00225 -0.00784 -0.00569 2.13005 A24 2.01711 0.00175 -0.00384 0.01179 0.00786 2.02497 D1 3.13992 0.00006 0.00830 -0.01047 -0.00215 3.13776 D2 -0.00844 0.00009 0.00003 0.00440 0.00441 -0.00403 D3 -0.01029 0.00059 0.00523 0.01935 0.02460 0.01431 D4 3.12454 0.00062 -0.00303 0.03422 0.03117 -3.12748 D5 2.13632 -0.00012 -0.08771 -0.05606 -0.14374 1.99257 D6 -2.04362 -0.00062 -0.08881 -0.06133 -0.15014 -2.19376 D7 0.00591 0.00005 -0.09042 -0.04729 -0.13769 -0.13178 D8 -0.99880 -0.00015 -0.07976 -0.07027 -0.15003 -1.14883 D9 1.10445 -0.00064 -0.08086 -0.07555 -0.15643 0.94802 D10 -3.12920 0.00002 -0.08247 -0.06150 -0.14398 3.01000 D11 -1.03102 0.00016 -0.00106 0.00224 0.00119 -1.02983 D12 1.00427 0.00052 -0.00417 0.01041 0.00624 1.01051 D13 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 -1.10630 0.00036 -0.00311 0.00817 0.00505 -1.10125 D16 1.03102 -0.00016 0.00106 -0.00224 -0.00119 1.02983 D17 1.10630 -0.00036 0.00311 -0.00817 -0.00505 1.10125 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -1.00427 -0.00052 0.00417 -0.01041 -0.00624 -1.01051 D20 -2.13632 0.00012 0.08771 0.05606 0.14374 -1.99257 D21 0.99880 0.00015 0.07976 0.07027 0.15003 1.14883 D22 2.04362 0.00062 0.08881 0.06133 0.15014 2.19376 D23 -1.10445 0.00064 0.08086 0.07555 0.15643 -0.94802 D24 -0.00591 -0.00005 0.09042 0.04729 0.13769 0.13178 D25 3.12920 -0.00002 0.08247 0.06150 0.14399 -3.01000 D26 -3.13992 -0.00006 -0.00830 0.01047 0.00216 -3.13776 D27 0.01029 -0.00059 -0.00523 -0.01935 -0.02460 -0.01431 D28 0.00844 -0.00009 -0.00003 -0.00440 -0.00441 0.00403 D29 -3.12454 -0.00062 0.00303 -0.03422 -0.03117 3.12748 Item Value Threshold Converged? Maximum Force 0.002318 0.000450 NO RMS Force 0.000814 0.000300 NO Maximum Displacement 0.195119 0.001800 NO RMS Displacement 0.077209 0.001200 NO Predicted change in Energy=-3.346082D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.653135 2.798105 -0.175352 2 1 0 -3.206282 3.700142 0.005836 3 1 0 -3.095838 2.104261 -0.866824 4 6 0 -1.511250 2.548873 0.428853 5 6 0 -0.679770 1.307394 0.232257 6 1 0 -1.109113 3.266491 1.125049 7 6 0 0.677480 1.635604 -0.437507 8 1 0 -0.483700 0.838664 1.192790 9 1 0 -1.219356 0.588413 -0.376263 10 1 0 0.481410 2.104334 -1.398040 11 1 0 1.217066 2.354585 0.171013 12 6 0 1.508961 0.394125 -0.634103 13 6 0 2.650845 0.144894 -0.029898 14 1 0 1.106824 -0.323493 -1.330299 15 1 0 3.203992 -0.757144 -0.211086 16 1 0 3.093548 0.838738 0.661574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073532 0.000000 3 H 1.074960 1.822243 0.000000 4 C 1.315706 2.092247 2.094607 0.000000 5 C 2.506498 3.487087 2.771346 1.507077 0.000000 6 H 2.072301 2.416363 3.043914 1.077673 2.195330 7 C 3.537390 4.420687 3.826471 2.524912 1.548687 8 H 3.227641 4.124242 3.559074 2.136416 1.086635 9 H 2.641747 3.711702 2.461632 2.139350 1.085533 10 H 3.435354 4.256353 3.616475 2.739681 2.154372 11 H 3.910899 4.626425 4.443074 2.747351 2.167567 12 C 4.828313 5.794202 4.917610 3.859338 2.524912 13 C 5.932360 6.851789 6.128942 4.828313 3.537390 14 H 5.021510 6.047956 4.875567 4.266077 2.879807 15 H 6.851789 7.810638 6.950215 5.794202 4.420687 16 H 6.128942 6.950215 6.499696 4.917610 3.826471 6 7 8 9 10 6 H 0.000000 7 C 2.879807 0.000000 8 H 2.508002 2.154372 0.000000 9 H 3.072164 2.167567 1.750926 0.000000 10 H 3.200992 1.086635 3.040684 2.496928 0.000000 11 H 2.674484 1.085533 2.496928 3.058599 1.750926 12 C 4.266077 1.507077 2.739681 2.747351 2.136416 13 C 5.021510 2.506498 3.435354 3.910899 3.227641 14 H 4.881300 2.195330 3.200993 2.674485 2.508002 15 H 6.047956 3.487087 4.256354 4.626426 4.124241 16 H 4.875567 2.771346 3.616475 4.443074 3.559074 11 12 13 14 15 11 H 0.000000 12 C 2.139350 0.000000 13 C 2.641747 1.315706 0.000000 14 H 3.072164 1.077673 2.072301 0.000000 15 H 3.711702 2.092247 1.073532 2.416363 0.000000 16 H 2.461631 2.094607 1.074960 3.043914 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 -2.954308 -0.222504 -0.144155 2 1 0 -3.875692 0.265336 -0.400153 3 1 0 -2.976737 -1.297179 -0.133700 4 6 0 -1.868336 0.456010 0.158112 5 6 0 -0.541624 -0.153557 0.531668 6 1 0 -1.893087 1.533348 0.147777 7 6 0 0.541624 0.153557 -0.531668 8 1 0 -0.208072 0.244939 1.485985 9 1 0 -0.642733 -1.228349 0.645607 10 1 0 0.208072 -0.244939 -1.485985 11 1 0 0.642733 1.228349 -0.645607 12 6 0 1.868336 -0.456010 -0.158112 13 6 0 2.954308 0.222504 0.144155 14 1 0 1.893087 -1.533348 -0.147778 15 1 0 3.875693 -0.265335 0.400152 16 1 0 2.976737 1.297179 0.133699 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9220281 1.3653888 1.3484929 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 213.1938039316 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) = -231.692458180 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 -0.001441171 -0.000366904 0.000010892 2 1 0.000623053 0.000365583 -0.000263298 3 1 0.000685064 -0.000096449 -0.000076659 4 6 -0.000479719 0.000512367 0.002065523 5 6 -0.001310060 -0.001938868 0.000535067 6 1 -0.000038307 0.000164252 -0.000837949 7 6 0.001310039 0.001938858 -0.000535032 8 1 -0.000003059 0.000489406 -0.000490218 9 1 0.000109779 0.000639536 -0.000114257 10 1 0.000003066 -0.000489416 0.000490216 11 1 -0.000109779 -0.000639535 0.000114258 12 6 0.000479751 -0.000512333 -0.002065584 13 6 0.001441203 0.000366937 -0.000010945 14 1 0.000038291 -0.000164268 0.000837975 15 1 -0.000623072 -0.000365600 0.000263327 16 1 -0.000685080 0.000096434 0.000076684 ------------------------------------------------------------------- Cartesian Forces: Max 0.002065584 RMS 0.000802416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002032724 RMS 0.000475283 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=-4.48867329D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.86288 0.14352 -0.00640 Iteration 1 RMS(Cart)= 0.00877894 RMS(Int)= 0.00010047 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 2.02868 -0.00006 0.00005 -0.00038 -0.00033 2.02835 R2 2.03138 -0.00017 0.00013 -0.00047 -0.00034 2.03104 R3 2.48632 0.00025 0.00020 0.00071 0.00091 2.48724 R4 2.84796 0.00095 -0.00047 0.00442 0.00396 2.85192 R5 2.03651 -0.00045 0.00021 -0.00135 -0.00113 2.03537 R6 2.92659 0.00203 -0.00093 0.00669 0.00576 2.93235 R7 2.05344 -0.00064 0.00034 -0.00230 -0.00196 2.05148 R8 2.05136 -0.00041 0.00027 -0.00151 -0.00124 2.05012 R9 2.05344 -0.00064 0.00034 -0.00230 -0.00196 2.05148 R10 2.05136 -0.00041 0.00027 -0.00151 -0.00124 2.05012 R11 2.84796 0.00095 -0.00047 0.00442 0.00396 2.85192 R12 2.48632 0.00025 0.00020 0.00071 0.00091 2.48724 R13 2.03651 -0.00045 0.00021 -0.00135 -0.00113 2.03537 R14 2.02868 -0.00006 0.00005 -0.00038 -0.00033 2.02835 R15 2.03138 -0.00017 0.00013 -0.00047 -0.00034 2.03104 A1 2.02497 0.00065 -0.00116 0.00585 0.00464 2.02961 A2 2.12804 -0.00012 0.00034 -0.00155 -0.00125 2.12679 A3 2.13005 -0.00052 0.00083 -0.00404 -0.00326 2.12679 A4 2.18336 -0.00084 0.00077 -0.00570 -0.00505 2.17831 A5 2.08792 0.00015 0.00011 0.00054 0.00053 2.08845 A6 2.01190 0.00069 -0.00088 0.00516 0.00416 2.01606 A7 1.94481 0.00033 0.00099 -0.00220 -0.00121 1.94360 A8 1.91727 -0.00007 -0.00104 0.00265 0.00161 1.91888 A9 1.92249 -0.00027 0.00019 -0.00220 -0.00201 1.92048 A10 1.89185 -0.00017 0.00072 -0.00191 -0.00119 1.89066 A11 1.91087 -0.00009 0.00007 -0.00138 -0.00132 1.90956 A12 1.87497 0.00027 -0.00101 0.00532 0.00432 1.87929 A13 1.89185 -0.00017 0.00072 -0.00191 -0.00119 1.89066 A14 1.91087 -0.00009 0.00007 -0.00138 -0.00132 1.90956 A15 1.94481 0.00033 0.00099 -0.00220 -0.00121 1.94360 A16 1.87497 0.00027 -0.00101 0.00532 0.00432 1.87929 A17 1.91727 -0.00007 -0.00104 0.00265 0.00161 1.91888 A18 1.92249 -0.00027 0.00019 -0.00220 -0.00201 1.92048 A19 2.18336 -0.00084 0.00077 -0.00570 -0.00505 2.17831 A20 2.01190 0.00069 -0.00088 0.00516 0.00416 2.01606 A21 2.08792 0.00015 0.00011 0.00054 0.00053 2.08845 A22 2.12804 -0.00012 0.00034 -0.00155 -0.00125 2.12679 A23 2.13005 -0.00052 0.00083 -0.00404 -0.00326 2.12679 A24 2.02497 0.00065 -0.00116 0.00585 0.00464 2.02961 D1 3.13776 0.00084 0.00047 0.03005 0.03051 -3.11491 D2 -0.00403 0.00030 -0.00060 0.00120 0.00061 -0.00342 D3 0.01431 -0.00003 -0.00326 0.01205 0.00877 0.02308 D4 -3.12748 -0.00057 -0.00434 -0.01681 -0.02113 3.13457 D5 1.99257 -0.00020 0.01783 -0.02822 -0.01039 1.98218 D6 -2.19376 -0.00025 0.01869 -0.03027 -0.01159 -2.20536 D7 -0.13178 -0.00012 0.01694 -0.02347 -0.00654 -0.13832 D8 -1.14883 0.00031 0.01886 -0.00048 0.01840 -1.13043 D9 0.94802 0.00027 0.01972 -0.00253 0.01720 0.96521 D10 3.01000 0.00039 0.01798 0.00427 0.02226 3.03225 D11 -1.02983 0.00001 -0.00019 0.00066 0.00047 -1.02936 D12 1.01051 0.00018 -0.00095 0.00518 0.00424 1.01475 D13 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 -1.10125 0.00018 -0.00076 0.00452 0.00376 -1.09749 D16 1.02983 -0.00001 0.00019 -0.00066 -0.00047 1.02936 D17 1.10125 -0.00018 0.00076 -0.00452 -0.00376 1.09749 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -1.01051 -0.00018 0.00095 -0.00518 -0.00424 -1.01475 D20 -1.99257 0.00020 -0.01783 0.02822 0.01039 -1.98218 D21 1.14883 -0.00031 -0.01886 0.00047 -0.01840 1.13043 D22 2.19376 0.00025 -0.01869 0.03027 0.01160 2.20536 D23 -0.94802 -0.00027 -0.01972 0.00253 -0.01720 -0.96522 D24 0.13178 0.00012 -0.01694 0.02347 0.00654 0.13832 D25 -3.01000 -0.00039 -0.01798 -0.00427 -0.02226 -3.03226 D26 -3.13776 -0.00084 -0.00047 -0.03005 -0.03051 3.11491 D27 -0.01431 0.00003 0.00326 -0.01205 -0.00877 -0.02308 D28 0.00403 -0.00030 0.00060 -0.00120 -0.00061 0.00342 D29 3.12748 0.00057 0.00434 0.01681 0.02114 -3.13457 Item Value Threshold Converged? Maximum Force 0.002033 0.000450 NO RMS Force 0.000475 0.000300 NO Maximum Displacement 0.022963 0.001800 NO RMS Displacement 0.008839 0.001200 NO Predicted change in Energy=-9.020650D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.652482 2.793438 -0.170778 2 1 0 -3.195917 3.704329 -0.006315 3 1 0 -3.088312 2.097779 -0.864508 4 6 0 -1.513657 2.543995 0.440132 5 6 0 -0.679426 1.303293 0.234438 6 1 0 -1.105594 3.269283 1.123891 7 6 0 0.677136 1.639705 -0.439688 8 1 0 -0.477500 0.830157 1.190412 9 1 0 -1.219552 0.589670 -0.378725 10 1 0 0.475211 2.112842 -1.395662 11 1 0 1.217263 2.353328 0.173475 12 6 0 1.511368 0.399003 -0.645382 13 6 0 2.650192 0.149561 -0.034472 14 1 0 1.103304 -0.326285 -1.329141 15 1 0 3.193628 -0.761331 -0.198935 16 1 0 3.086022 0.845219 0.659258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073356 0.000000 3 H 1.074779 1.824576 0.000000 4 C 1.316189 2.091815 2.093020 0.000000 5 C 2.505530 3.486497 2.764348 1.509170 0.000000 6 H 2.072548 2.415798 3.042585 1.077072 2.199514 7 C 3.534086 4.410332 3.816923 2.528122 1.551734 8 H 3.230767 4.133136 3.556108 2.138641 1.085596 9 H 2.636877 3.707534 2.450029 2.139255 1.084879 10 H 3.427246 4.235599 3.602922 2.740735 2.155407 11 H 3.909876 4.618840 4.436292 2.750524 2.168806 12 C 4.826614 5.787237 4.908249 3.863950 2.528122 13 C 5.926805 6.842088 6.116776 4.826614 3.534086 14 H 5.018008 6.039787 4.864321 4.268175 2.877226 15 H 6.842088 7.797788 6.933993 5.787237 4.410332 16 H 6.116776 6.933993 6.481757 4.908249 3.816923 6 7 8 9 10 6 H 0.000000 7 C 2.877226 0.000000 8 H 2.519576 2.155407 0.000000 9 H 3.074275 2.168806 1.752332 0.000000 10 H 3.191308 1.085596 3.039855 2.495282 0.000000 11 H 2.671690 1.084879 2.495282 3.058346 1.752332 12 C 4.268175 1.509170 2.740735 2.750524 2.138641 13 C 5.018008 2.505530 3.427246 3.909875 3.230767 14 H 4.881056 2.199514 3.191308 2.671690 2.519576 15 H 6.039787 3.486497 4.235599 4.618840 4.133136 16 H 4.864321 2.764348 3.602922 4.436292 3.556108 11 12 13 14 15 11 H 0.000000 12 C 2.139255 0.000000 13 C 2.636877 1.316189 0.000000 14 H 3.074275 1.077072 2.072548 0.000000 15 H 3.707534 2.091815 1.073356 2.415798 0.000000 16 H 2.450029 2.093020 1.074779 3.042585 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 -2.951443 -0.223958 -0.143457 2 1 0 -3.867097 0.261665 -0.422459 3 1 0 -2.966315 -1.298592 -0.133900 4 6 0 -1.869413 0.458581 0.165907 5 6 0 -0.540491 -0.154145 0.534863 6 1 0 -1.892253 1.535059 0.138383 7 6 0 0.540491 0.154145 -0.534863 8 1 0 -0.201469 0.242371 1.486892 9 1 0 -0.643983 -1.228587 0.643607 10 1 0 0.201469 -0.242371 -1.486892 11 1 0 0.643983 1.228587 -0.643607 12 6 0 1.869413 -0.458581 -0.165907 13 6 0 2.951443 0.223958 0.143457 14 1 0 1.892253 -1.535059 -0.138383 15 1 0 3.867096 -0.261665 0.422459 16 1 0 2.966315 1.298592 0.133900 --------------------------------------------------------------------- Rotational constants (GHZ): 15.7947171 1.3670196 1.3503301 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 213.1578612227 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 = 0.8057D-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 0.000151083 0.000106428 -0.000297977 2 1 -0.000166827 -0.000110837 0.000240123 3 1 -0.000009582 -0.000070931 0.000220142 4 6 0.000464136 0.000343449 -0.000771675 5 6 -0.000641688 -0.000512755 0.000744724 6 1 -0.000154379 -0.000226650 0.000158559 7 6 0.000641701 0.000512760 -0.000744744 8 1 0.000002682 -0.000067500 -0.000047975 9 1 -0.000060331 0.000164806 0.000004716 10 1 -0.000002686 0.000067505 0.000047976 11 1 0.000060331 -0.000164806 -0.000004717 12 6 -0.000464158 -0.000343468 0.000771715 13 6 -0.000151093 -0.000106440 0.000297996 14 1 0.000154388 0.000226659 -0.000158575 15 1 0.000166835 0.000110844 -0.000240135 16 1 0.000009589 0.000070937 -0.000220153 ------------------------------------------------------------------- Cartesian Forces: Max 0.000771715 RMS 0.000327273 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000552685 RMS 0.000150748 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= 2.5918D+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=-5.94974583D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.75794 0.28976 -0.14796 0.10025 Iteration 1 RMS(Cart)= 0.01253621 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 2.02835 0.00003 -0.00003 0.00008 0.00005 2.02840 R2 2.03104 -0.00009 -0.00003 -0.00021 -0.00024 2.03079 R3 2.48724 -0.00007 -0.00056 0.00068 0.00012 2.48736 R4 2.85192 -0.00018 0.00075 -0.00066 0.00009 2.85201 R5 2.03537 -0.00011 -0.00004 -0.00032 -0.00036 2.03502 R6 2.93235 0.00055 -0.00107 0.00290 0.00183 2.93418 R7 2.05148 -0.00001 0.00026 -0.00036 -0.00010 2.05138 R8 2.05012 -0.00008 0.00005 -0.00030 -0.00025 2.04987 R9 2.05148 -0.00001 0.00026 -0.00036 -0.00010 2.05138 R10 2.05012 -0.00008 0.00005 -0.00030 -0.00025 2.04987 R11 2.85192 -0.00018 0.00075 -0.00066 0.00009 2.85201 R12 2.48724 -0.00007 -0.00056 0.00068 0.00012 2.48736 R13 2.03537 -0.00011 -0.00004 -0.00032 -0.00036 2.03502 R14 2.02835 0.00003 -0.00003 0.00008 0.00005 2.02840 R15 2.03104 -0.00009 -0.00003 -0.00021 -0.00024 2.03079 A1 2.02961 0.00005 0.00054 -0.00005 0.00050 2.03010 A2 2.12679 0.00004 -0.00033 0.00047 0.00015 2.12693 A3 2.12679 -0.00009 -0.00024 -0.00042 -0.00064 2.12615 A4 2.17831 -0.00003 -0.00012 -0.00028 -0.00036 2.17795 A5 2.08845 0.00006 -0.00019 0.00047 0.00032 2.08877 A6 2.01606 -0.00002 0.00039 -0.00016 0.00027 2.01633 A7 1.94360 -0.00023 0.00046 -0.00044 0.00002 1.94362 A8 1.91888 0.00015 -0.00003 0.00035 0.00033 1.91920 A9 1.92048 -0.00006 -0.00074 -0.00106 -0.00180 1.91867 A10 1.89066 0.00004 0.00005 0.00092 0.00098 1.89164 A11 1.90956 0.00013 -0.00003 0.00020 0.00016 1.90971 A12 1.87929 -0.00002 0.00030 0.00007 0.00038 1.87967 A13 1.89066 0.00004 0.00005 0.00092 0.00098 1.89164 A14 1.90956 0.00013 -0.00003 0.00020 0.00016 1.90971 A15 1.94360 -0.00023 0.00046 -0.00044 0.00002 1.94362 A16 1.87929 -0.00002 0.00030 0.00007 0.00038 1.87967 A17 1.91888 0.00015 -0.00003 0.00035 0.00033 1.91920 A18 1.92048 -0.00006 -0.00074 -0.00106 -0.00180 1.91867 A19 2.17831 -0.00003 -0.00012 -0.00028 -0.00036 2.17795 A20 2.01606 -0.00002 0.00039 -0.00016 0.00027 2.01633 A21 2.08845 0.00006 -0.00019 0.00047 0.00032 2.08877 A22 2.12679 0.00004 -0.00033 0.00047 0.00015 2.12693 A23 2.12679 -0.00009 -0.00024 -0.00042 -0.00064 2.12615 A24 2.02961 0.00005 0.00054 -0.00005 0.00050 2.03010 D1 -3.11491 -0.00041 -0.01027 -0.00090 -0.01117 -3.12608 D2 -0.00342 -0.00013 0.00005 0.00059 0.00065 -0.00277 D3 0.02308 0.00003 -0.00270 -0.00201 -0.00471 0.01837 D4 3.13457 0.00032 0.00762 -0.00052 0.00711 -3.14151 D5 1.98218 0.00015 0.02507 0.00000 0.02507 2.00725 D6 -2.20536 0.00015 0.02542 0.00111 0.02653 -2.17883 D7 -0.13832 0.00018 0.02533 0.00076 0.02609 -0.11223 D8 -1.13043 -0.00012 0.01513 -0.00144 0.01370 -1.11674 D9 0.96521 -0.00012 0.01549 -0.00034 0.01515 0.98036 D10 3.03225 -0.00009 0.01540 -0.00068 0.01471 3.04697 D11 -1.02936 0.00007 0.00030 0.00076 0.00106 -1.02830 D12 1.01475 0.00014 0.00067 0.00148 0.00215 1.01690 D13 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D15 -1.09749 0.00007 0.00037 0.00072 0.00109 -1.09640 D16 1.02936 -0.00007 -0.00030 -0.00076 -0.00106 1.02830 D17 1.09749 -0.00007 -0.00037 -0.00072 -0.00109 1.09640 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -1.01475 -0.00014 -0.00067 -0.00148 -0.00215 -1.01690 D20 -1.98218 -0.00015 -0.02507 0.00000 -0.02507 -2.00725 D21 1.13043 0.00012 -0.01513 0.00144 -0.01369 1.11674 D22 2.20536 -0.00015 -0.02542 -0.00111 -0.02653 2.17883 D23 -0.96522 0.00012 -0.01549 0.00034 -0.01515 -0.98036 D24 0.13832 -0.00018 -0.02533 -0.00076 -0.02609 0.11223 D25 -3.03226 0.00009 -0.01540 0.00068 -0.01471 -3.04697 D26 3.11491 0.00041 0.01027 0.00090 0.01117 3.12608 D27 -0.02308 -0.00003 0.00270 0.00201 0.00471 -0.01837 D28 0.00342 0.00013 -0.00005 -0.00059 -0.00065 0.00277 D29 -3.13457 -0.00032 -0.00762 0.00052 -0.00711 3.14151 Item Value Threshold Converged? Maximum Force 0.000553 0.000450 NO RMS Force 0.000151 0.000300 YES Maximum Displacement 0.030172 0.001800 NO RMS Displacement 0.012525 0.001200 NO Predicted change in Energy=-1.468088D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.659022 2.794415 -0.168953 2 1 0 -3.204376 3.703354 0.000070 3 1 0 -3.101237 2.093743 -0.853334 4 6 0 -1.513354 2.549643 0.431094 5 6 0 -0.683605 1.305433 0.228119 6 1 0 -1.101511 3.276333 1.110790 7 6 0 0.681315 1.637565 -0.433369 8 1 0 -0.493466 0.826799 1.183713 9 1 0 -1.222970 0.598541 -0.393216 10 1 0 0.491177 2.116199 -1.388963 11 1 0 1.220681 2.344457 0.187966 12 6 0 1.511065 0.393355 -0.636344 13 6 0 2.656733 0.148584 -0.036297 14 1 0 1.099222 -0.333334 -1.316040 15 1 0 3.202086 -0.760356 -0.205320 16 1 0 3.098948 0.849256 0.648084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073382 0.000000 3 H 1.074650 1.824770 0.000000 4 C 1.316254 2.091981 2.092600 0.000000 5 C 2.505396 3.486591 2.763317 1.509219 0.000000 6 H 2.072638 2.416213 3.042237 1.076884 2.199590 7 C 3.544866 4.421985 3.833037 2.528983 1.552702 8 H 3.223484 4.126089 3.543328 2.138877 1.085543 9 H 2.633325 3.704120 2.444427 2.137898 1.084744 10 H 3.445599 4.255065 3.632195 2.742011 2.156944 11 H 3.921983 4.632821 4.452656 2.752483 2.169674 12 C 4.834580 5.796248 4.920542 3.864727 2.528983 13 C 5.939299 6.854948 6.132326 4.834580 3.544866 14 H 5.022253 6.045490 4.873260 4.264926 2.872013 15 H 6.854948 7.810867 6.949654 5.796248 4.421985 16 H 6.132326 6.949654 6.499639 4.920542 3.833037 6 7 8 9 10 6 H 0.000000 7 C 2.872013 0.000000 8 H 2.524926 2.156944 0.000000 9 H 3.073655 2.169674 1.752422 0.000000 10 H 3.182975 1.085543 3.041502 2.496617 0.000000 11 H 2.666941 1.084744 2.496617 3.058991 1.752422 12 C 4.264926 1.509219 2.742011 2.752483 2.138877 13 C 5.022253 2.505396 3.445599 3.921983 3.223484 14 H 4.874672 2.199590 3.182975 2.666941 2.524926 15 H 6.045490 3.486591 4.255065 4.632821 4.126089 16 H 4.873260 2.763317 3.632195 4.452656 3.543328 11 12 13 14 15 11 H 0.000000 12 C 2.137898 0.000000 13 C 2.633325 1.316254 0.000000 14 H 3.073655 1.076884 2.072638 0.000000 15 H 3.704120 2.091981 1.073382 2.416213 0.000000 16 H 2.444427 2.092600 1.074650 3.042237 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 -2.958021 -0.217310 -0.147325 2 1 0 -3.874369 0.278775 -0.404924 3 1 0 -2.977737 -1.291691 -0.161055 4 6 0 -1.870761 0.452826 0.170966 5 6 0 -0.544782 -0.175225 0.524623 6 1 0 -1.889698 1.529540 0.173656 7 6 0 0.544782 0.175225 -0.524623 8 1 0 -0.212950 0.181114 1.494836 9 1 0 -0.651189 -1.252883 0.587872 10 1 0 0.212950 -0.181114 -1.494836 11 1 0 0.651189 1.252883 -0.587872 12 6 0 1.870761 -0.452826 -0.170966 13 6 0 2.958021 0.217310 0.147325 14 1 0 1.889698 -1.529540 -0.173656 15 1 0 3.874369 -0.278775 0.404924 16 1 0 2.977737 1.291691 0.161055 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9364490 1.3627371 1.3452941 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 213.0628346912 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 0.000155174 0.000020000 0.000035335 2 1 -0.000013940 -0.000015751 0.000010419 3 1 -0.000010451 0.000007918 0.000005699 4 6 -0.000081813 -0.000132857 -0.000130376 5 6 -0.000189006 0.000161562 0.000008081 6 1 0.000029772 -0.000003686 0.000033705 7 6 0.000189006 -0.000161561 -0.000008081 8 1 0.000087041 0.000020451 0.000017625 9 1 0.000022754 -0.000025554 -0.000024963 10 1 -0.000087041 -0.000020452 -0.000017625 11 1 -0.000022753 0.000025554 0.000024964 12 6 0.000081816 0.000132859 0.000130373 13 6 -0.000155179 -0.000020003 -0.000035327 14 1 -0.000029772 0.000003686 -0.000033705 15 1 0.000013941 0.000015752 -0.000010422 16 1 0.000010452 -0.000007917 -0.000005702 ------------------------------------------------------------------- Cartesian Forces: Max 0.000189006 RMS 0.000076880 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000151909 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= 2.5918D+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=-3.18226516D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.83866 0.11382 0.06681 -0.02055 0.00124 Iteration 1 RMS(Cart)= 0.00325371 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 2.02840 0.00000 0.00000 0.00000 0.00000 2.02840 R2 2.03079 0.00000 0.00004 -0.00004 -0.00001 2.03079 R3 2.48736 -0.00014 -0.00009 -0.00014 -0.00023 2.48713 R4 2.85201 -0.00015 -0.00013 -0.00045 -0.00058 2.85143 R5 2.03502 0.00003 0.00008 -0.00001 0.00007 2.03509 R6 2.93418 -0.00003 -0.00044 0.00053 0.00009 2.93427 R7 2.05138 0.00002 0.00006 -0.00003 0.00003 2.05141 R8 2.04987 0.00002 0.00006 -0.00001 0.00005 2.04992 R9 2.05138 0.00002 0.00006 -0.00003 0.00003 2.05141 R10 2.04987 0.00002 0.00006 -0.00001 0.00005 2.04992 R11 2.85201 -0.00015 -0.00013 -0.00045 -0.00058 2.85143 R12 2.48736 -0.00014 -0.00009 -0.00014 -0.00023 2.48713 R13 2.03502 0.00003 0.00008 -0.00001 0.00007 2.03509 R14 2.02840 0.00000 0.00000 0.00000 0.00000 2.02840 R15 2.03079 0.00000 0.00004 -0.00004 -0.00001 2.03079 A1 2.03010 -0.00001 -0.00013 0.00001 -0.00012 2.02998 A2 2.12693 0.00000 -0.00001 0.00007 0.00005 2.12699 A3 2.12615 0.00001 0.00014 -0.00008 0.00006 2.12621 A4 2.17795 0.00007 0.00019 0.00013 0.00032 2.17827 A5 2.08877 0.00000 -0.00009 0.00012 0.00003 2.08880 A6 2.01633 -0.00007 -0.00011 -0.00025 -0.00036 2.01597 A7 1.94362 0.00000 -0.00008 -0.00013 -0.00022 1.94340 A8 1.91920 0.00002 0.00002 0.00016 0.00018 1.91938 A9 1.91867 0.00003 0.00036 0.00015 0.00051 1.91918 A10 1.89164 -0.00005 -0.00020 -0.00047 -0.00067 1.89097 A11 1.90971 -0.00002 0.00003 -0.00014 -0.00011 1.90960 A12 1.87967 0.00002 -0.00012 0.00043 0.00031 1.87998 A13 1.89164 -0.00005 -0.00020 -0.00047 -0.00067 1.89097 A14 1.90971 -0.00002 0.00003 -0.00014 -0.00011 1.90960 A15 1.94362 0.00000 -0.00008 -0.00013 -0.00022 1.94340 A16 1.87967 0.00002 -0.00012 0.00043 0.00031 1.87998 A17 1.91920 0.00002 0.00002 0.00016 0.00018 1.91938 A18 1.91867 0.00003 0.00036 0.00015 0.00051 1.91918 A19 2.17795 0.00007 0.00019 0.00013 0.00032 2.17827 A20 2.01633 -0.00007 -0.00011 -0.00025 -0.00036 2.01597 A21 2.08877 0.00000 -0.00009 0.00012 0.00003 2.08880 A22 2.12693 0.00000 -0.00001 0.00007 0.00005 2.12699 A23 2.12615 0.00001 0.00014 -0.00008 0.00006 2.12621 A24 2.03010 -0.00001 -0.00013 0.00001 -0.00012 2.02998 D1 -3.12608 -0.00002 0.00028 -0.00022 0.00006 -3.12603 D2 -0.00277 -0.00002 -0.00005 -0.00049 -0.00054 -0.00331 D3 0.01837 0.00001 0.00080 -0.00010 0.00069 0.01906 D4 -3.14151 0.00000 0.00047 -0.00037 0.00010 -3.14141 D5 2.00725 0.00000 -0.00596 0.00006 -0.00591 2.00135 D6 -2.17883 -0.00005 -0.00626 -0.00051 -0.00677 -2.18560 D7 -0.11223 0.00001 -0.00618 0.00021 -0.00597 -0.11820 D8 -1.11674 0.00000 -0.00565 0.00031 -0.00533 -1.12207 D9 0.98036 -0.00005 -0.00594 -0.00025 -0.00620 0.97417 D10 3.04697 0.00001 -0.00587 0.00047 -0.00540 3.04157 D11 -1.02830 -0.00001 -0.00017 -0.00019 -0.00035 -1.02865 D12 1.01690 -0.00002 -0.00041 -0.00001 -0.00042 1.01648 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 -1.09640 -0.00001 -0.00024 0.00018 -0.00007 -1.09646 D16 1.02830 0.00001 0.00017 0.00019 0.00035 1.02865 D17 1.09640 0.00001 0.00024 -0.00018 0.00007 1.09646 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -1.01690 0.00002 0.00041 0.00001 0.00042 -1.01648 D20 -2.00725 0.00000 0.00596 -0.00006 0.00591 -2.00135 D21 1.11674 0.00000 0.00565 -0.00031 0.00533 1.12207 D22 2.17883 0.00005 0.00626 0.00051 0.00677 2.18560 D23 -0.98036 0.00005 0.00594 0.00025 0.00620 -0.97417 D24 0.11223 -0.00001 0.00618 -0.00021 0.00597 0.11820 D25 -3.04697 -0.00001 0.00587 -0.00047 0.00540 -3.04157 D26 3.12608 0.00002 -0.00028 0.00022 -0.00006 3.12603 D27 -0.01837 -0.00001 -0.00080 0.00010 -0.00069 -0.01906 D28 0.00277 0.00002 0.00005 0.00049 0.00054 0.00331 D29 3.14151 0.00000 -0.00047 0.00037 -0.00010 3.14141 Item Value Threshold Converged? Maximum Force 0.000152 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.007819 0.001800 NO RMS Displacement 0.003254 0.001200 NO Predicted change in Energy=-8.079107D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.657060 2.794512 -0.169960 2 1 0 -3.202825 3.703158 -0.000699 3 1 0 -3.097849 2.094971 -0.856408 4 6 0 -1.513117 2.548525 0.432605 5 6 0 -0.682740 1.305082 0.229779 6 1 0 -1.102730 3.274112 1.114419 7 6 0 0.680451 1.637916 -0.435029 8 1 0 -0.489329 0.828360 1.185690 9 1 0 -1.222307 0.596362 -0.389340 10 1 0 0.487039 2.114639 -1.390940 11 1 0 1.220017 2.346636 0.184090 12 6 0 1.510827 0.394473 -0.637856 13 6 0 2.654771 0.148486 -0.035290 14 1 0 1.100440 -0.331114 -1.319669 15 1 0 3.200536 -0.760159 -0.204551 16 1 0 3.095560 0.848027 0.651158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073380 0.000000 3 H 1.074646 1.824698 0.000000 4 C 1.316131 2.091899 2.092521 0.000000 5 C 2.505221 3.486361 2.763418 1.508912 0.000000 6 H 2.072580 2.416189 3.042209 1.076924 2.199104 7 C 3.542168 4.419694 3.829101 2.528584 1.552751 8 H 3.225307 4.127353 3.546667 2.138749 1.085559 9 H 2.634105 3.704818 2.445740 2.138014 1.084769 10 H 3.440694 4.251030 3.624574 2.741204 2.156500 11 H 3.918887 4.629885 4.448589 2.751825 2.169656 12 C 4.832225 5.794125 4.917251 3.863944 2.528584 13 C 5.935919 6.851884 6.128269 4.832225 3.542168 14 H 5.020973 6.044263 4.870948 4.265380 2.873614 15 H 6.851884 7.808059 6.945959 5.794125 4.419694 16 H 6.128269 6.945959 6.495071 4.917251 3.829101 6 7 8 9 10 6 H 0.000000 7 C 2.873614 0.000000 8 H 2.522508 2.156500 0.000000 9 H 3.073424 2.169656 1.752655 0.000000 10 H 3.185681 1.085559 3.040860 2.496043 0.000000 11 H 2.668497 1.084769 2.496043 3.058959 1.752655 12 C 4.265380 1.508912 2.741204 2.751825 2.138749 13 C 5.020973 2.505221 3.440694 3.918887 3.225307 14 H 4.876105 2.199104 3.185681 2.668497 2.522508 15 H 6.044263 3.486361 4.251030 4.629885 4.127353 16 H 4.870948 2.763418 3.624574 4.448589 3.546667 11 12 13 14 15 11 H 0.000000 12 C 2.138014 0.000000 13 C 2.634105 1.316131 0.000000 14 H 3.073424 1.076924 2.072580 0.000000 15 H 3.704818 2.091899 1.073380 2.416189 0.000000 16 H 2.445740 2.092521 1.074646 3.042209 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 -2.956243 -0.218950 -0.146530 2 1 0 -3.872959 0.274551 -0.407748 3 1 0 -2.974881 -1.293409 -0.153823 4 6 0 -1.870200 0.454176 0.169086 5 6 0 -0.543872 -0.169748 0.527397 6 1 0 -1.890260 1.530907 0.165355 7 6 0 0.543872 0.169748 -0.527397 8 1 0 -0.210047 0.197588 1.492832 9 1 0 -0.649510 -1.246741 0.602561 10 1 0 0.210047 -0.197588 -1.492832 11 1 0 0.649510 1.246741 -0.602561 12 6 0 1.870200 -0.454176 -0.169086 13 6 0 2.956243 0.218950 0.146530 14 1 0 1.890260 -1.530907 -0.165355 15 1 0 3.872959 -0.274551 0.407748 16 1 0 2.974881 1.293409 0.153823 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9053266 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 213.0977092339 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. DSYEVD returned Info= 112 IAlg= 4 N= 74 NDim= 74 NE2= 390498 trying DSYEV. 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 -0.000023347 0.000012727 0.000004442 2 1 0.000003577 0.000000370 -0.000006665 3 1 -0.000004990 -0.000003101 -0.000002889 4 6 0.000024399 -0.000012432 -0.000004627 5 6 -0.000069814 0.000006737 0.000039395 6 1 -0.000000821 0.000002875 0.000009847 7 6 0.000069814 -0.000006737 -0.000039396 8 1 0.000001273 -0.000002999 -0.000001857 9 1 0.000019284 -0.000004561 -0.000001630 10 1 -0.000001273 0.000002999 0.000001857 11 1 -0.000019283 0.000004560 0.000001630 12 6 -0.000024399 0.000012431 0.000004629 13 6 0.000023349 -0.000012725 -0.000004445 14 1 0.000000821 -0.000002875 -0.000009848 15 1 -0.000003578 -0.000000371 0.000006666 16 1 0.000004989 0.000003100 0.000002891 ------------------------------------------------------------------- Cartesian Forces: Max 0.000069814 RMS 0.000018913 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000059790 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=-1.52244459D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.99727 0.00090 0.00208 0.00116 -0.00141 Iteration 1 RMS(Cart)= 0.00017113 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 2.02840 0.00000 0.00000 -0.00001 -0.00001 2.02839 R2 2.03079 0.00001 0.00000 0.00001 0.00001 2.03080 R3 2.48713 0.00003 0.00000 0.00004 0.00004 2.48717 R4 2.85143 0.00000 0.00001 -0.00002 -0.00002 2.85141 R5 2.03509 0.00001 0.00000 0.00002 0.00002 2.03511 R6 2.93427 0.00006 0.00001 0.00023 0.00024 2.93451 R7 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R8 2.04992 -0.00001 0.00000 -0.00001 -0.00002 2.04990 R9 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R10 2.04992 -0.00001 0.00000 -0.00001 -0.00002 2.04990 R11 2.85143 0.00000 0.00001 -0.00002 -0.00002 2.85141 R12 2.48713 0.00003 0.00000 0.00004 0.00004 2.48717 R13 2.03509 0.00001 0.00000 0.00002 0.00002 2.03511 R14 2.02840 0.00000 0.00000 -0.00001 -0.00001 2.02839 R15 2.03079 0.00001 0.00000 0.00001 0.00001 2.03080 A1 2.02998 0.00000 0.00001 -0.00002 -0.00001 2.02997 A2 2.12699 0.00000 0.00000 0.00001 0.00001 2.12699 A3 2.12621 0.00000 -0.00001 0.00001 0.00001 2.12621 A4 2.17827 0.00001 -0.00001 0.00008 0.00007 2.17834 A5 2.08880 -0.00001 0.00000 -0.00003 -0.00003 2.08877 A6 2.01597 -0.00001 0.00001 -0.00004 -0.00003 2.01594 A7 1.94340 0.00000 -0.00001 0.00001 0.00000 1.94340 A8 1.91938 0.00000 0.00001 0.00003 0.00004 1.91943 A9 1.91918 0.00001 0.00000 0.00014 0.00014 1.91933 A10 1.89097 0.00000 -0.00001 -0.00003 -0.00004 1.89093 A11 1.90960 -0.00002 0.00000 -0.00014 -0.00014 1.90946 A12 1.87998 0.00000 0.00001 -0.00002 -0.00001 1.87997 A13 1.89097 0.00000 -0.00001 -0.00003 -0.00004 1.89093 A14 1.90960 -0.00002 0.00000 -0.00014 -0.00014 1.90946 A15 1.94340 0.00000 -0.00001 0.00001 0.00000 1.94340 A16 1.87998 0.00000 0.00001 -0.00002 -0.00001 1.87997 A17 1.91938 0.00000 0.00001 0.00003 0.00004 1.91943 A18 1.91918 0.00001 0.00000 0.00014 0.00014 1.91933 A19 2.17827 0.00001 -0.00001 0.00008 0.00007 2.17834 A20 2.01597 -0.00001 0.00001 -0.00004 -0.00003 2.01594 A21 2.08880 -0.00001 0.00000 -0.00003 -0.00003 2.08877 A22 2.12699 0.00000 0.00000 0.00001 0.00001 2.12699 A23 2.12621 0.00000 -0.00001 0.00001 0.00001 2.12621 A24 2.02998 0.00000 0.00001 -0.00002 -0.00001 2.02997 D1 -3.12603 0.00001 0.00002 0.00013 0.00015 -3.12588 D2 -0.00331 0.00001 0.00001 0.00028 0.00028 -0.00303 D3 0.01906 0.00000 0.00004 -0.00002 0.00002 0.01908 D4 -3.14141 0.00000 0.00003 0.00013 0.00016 -3.14126 D5 2.00135 0.00000 -0.00024 -0.00001 -0.00025 2.00110 D6 -2.18560 0.00000 -0.00024 -0.00002 -0.00027 -2.18587 D7 -0.11820 0.00001 -0.00023 0.00006 -0.00016 -0.11836 D8 -1.12207 0.00000 -0.00022 -0.00016 -0.00038 -1.12245 D9 0.97417 0.00000 -0.00023 -0.00017 -0.00039 0.97377 D10 3.04157 0.00000 -0.00021 -0.00008 -0.00029 3.04128 D11 -1.02865 0.00000 0.00000 0.00003 0.00003 -1.02863 D12 1.01648 -0.00001 0.00001 -0.00009 -0.00008 1.01639 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 -1.09646 -0.00001 0.00001 -0.00012 -0.00011 -1.09657 D16 1.02865 0.00000 0.00000 -0.00003 -0.00003 1.02863 D17 1.09646 0.00001 -0.00001 0.00012 0.00011 1.09657 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -1.01648 0.00001 -0.00001 0.00009 0.00008 -1.01639 D20 -2.00135 0.00000 0.00024 0.00001 0.00025 -2.00110 D21 1.12207 0.00000 0.00022 0.00016 0.00038 1.12245 D22 2.18560 0.00000 0.00024 0.00002 0.00027 2.18587 D23 -0.97417 0.00000 0.00023 0.00017 0.00039 -0.97377 D24 0.11820 -0.00001 0.00023 -0.00006 0.00016 0.11836 D25 -3.04157 0.00000 0.00021 0.00008 0.00029 -3.04128 D26 3.12603 -0.00001 -0.00002 -0.00013 -0.00015 3.12588 D27 -0.01906 0.00000 -0.00004 0.00002 -0.00002 -0.01908 D28 0.00331 -0.00001 -0.00001 -0.00028 -0.00028 0.00303 D29 3.14141 0.00000 -0.00003 -0.00013 -0.00015 3.14126 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000442 0.001800 YES RMS Displacement 0.000171 0.001200 YES Predicted change in Energy=-2.037350D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0734 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0746 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3161 -DE/DX = 0.0 ! ! R4 R(4,5) 1.5089 -DE/DX = 0.0 ! ! R5 R(4,6) 1.0769 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5528 -DE/DX = 0.0001 ! ! R7 R(5,8) 1.0856 -DE/DX = 0.0 ! ! R8 R(5,9) 1.0848 -DE/DX = 0.0 ! ! R9 R(7,10) 1.0856 -DE/DX = 0.0 ! ! R10 R(7,11) 1.0848 -DE/DX = 0.0 ! ! R11 R(7,12) 1.5089 -DE/DX = 0.0 ! ! R12 R(12,13) 1.3161 -DE/DX = 0.0 ! ! R13 R(12,14) 1.0769 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0734 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0746 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.3095 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8675 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.8227 -DE/DX = 0.0 ! ! A4 A(1,4,5) 124.8058 -DE/DX = 0.0 ! ! A5 A(1,4,6) 119.6797 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.5065 -DE/DX = 0.0 ! ! A7 A(4,5,7) 111.3488 -DE/DX = 0.0 ! ! A8 A(4,5,8) 109.9726 -DE/DX = 0.0 ! ! A9 A(4,5,9) 109.9612 -DE/DX = 0.0 ! ! A10 A(7,5,8) 108.3445 -DE/DX = 0.0 ! ! A11 A(7,5,9) 109.4122 -DE/DX = 0.0 ! ! A12 A(8,5,9) 107.715 -DE/DX = 0.0 ! ! A13 A(5,7,10) 108.3445 -DE/DX = 0.0 ! ! A14 A(5,7,11) 109.4122 -DE/DX = 0.0 ! ! A15 A(5,7,12) 111.3488 -DE/DX = 0.0 ! ! A16 A(10,7,11) 107.715 -DE/DX = 0.0 ! ! A17 A(10,7,12) 109.9726 -DE/DX = 0.0 ! ! A18 A(11,7,12) 109.9612 -DE/DX = 0.0 ! ! A19 A(7,12,13) 124.8058 -DE/DX = 0.0 ! ! A20 A(7,12,14) 115.5065 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.6797 -DE/DX = 0.0 ! ! A22 A(12,13,15) 121.8675 -DE/DX = 0.0 ! ! A23 A(12,13,16) 121.8227 -DE/DX = 0.0 ! ! A24 A(15,13,16) 116.3095 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -179.1081 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -0.1899 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 1.0921 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -179.9897 -DE/DX = 0.0 ! ! D5 D(1,4,5,7) 114.6688 -DE/DX = 0.0 ! ! D6 D(1,4,5,8) -125.2258 -DE/DX = 0.0 ! ! D7 D(1,4,5,9) -6.7722 -DE/DX = 0.0 ! ! D8 D(6,4,5,7) -64.2899 -DE/DX = 0.0 ! ! D9 D(6,4,5,8) 55.8156 -DE/DX = 0.0 ! ! D10 D(6,4,5,9) 174.2691 -DE/DX = 0.0 ! ! D11 D(4,5,7,10) -58.9374 -DE/DX = 0.0 ! ! D12 D(4,5,7,11) 58.2398 -DE/DX = 0.0 ! ! D13 D(4,5,7,12) 180.0 -DE/DX = 0.0 ! ! D14 D(8,5,7,10) 180.0 -DE/DX = 0.0 ! ! D15 D(8,5,7,11) -62.8228 -DE/DX = 0.0 ! ! D16 D(8,5,7,12) 58.9374 -DE/DX = 0.0 ! ! D17 D(9,5,7,10) 62.8228 -DE/DX = 0.0 ! ! D18 D(9,5,7,11) 180.0 -DE/DX = 0.0 ! ! D19 D(9,5,7,12) -58.2398 -DE/DX = 0.0 ! ! D20 D(5,7,12,13) -114.6688 -DE/DX = 0.0 ! ! D21 D(5,7,12,14) 64.2899 -DE/DX = 0.0 ! ! D22 D(10,7,12,13) 125.2258 -DE/DX = 0.0 ! ! D23 D(10,7,12,14) -55.8156 -DE/DX = 0.0 ! ! D24 D(11,7,12,13) 6.7722 -DE/DX = 0.0 ! ! D25 D(11,7,12,14) -174.2691 -DE/DX = 0.0 ! ! D26 D(7,12,13,15) 179.1081 -DE/DX = 0.0 ! ! D27 D(7,12,13,16) -1.0921 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) 0.1899 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) 179.9897 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.657060 2.794512 -0.169960 2 1 0 -3.202825 3.703158 -0.000699 3 1 0 -3.097849 2.094971 -0.856408 4 6 0 -1.513117 2.548525 0.432605 5 6 0 -0.682740 1.305082 0.229779 6 1 0 -1.102730 3.274112 1.114419 7 6 0 0.680451 1.637916 -0.435029 8 1 0 -0.489329 0.828360 1.185690 9 1 0 -1.222307 0.596362 -0.389340 10 1 0 0.487039 2.114639 -1.390940 11 1 0 1.220017 2.346636 0.184090 12 6 0 1.510827 0.394473 -0.637856 13 6 0 2.654771 0.148486 -0.035290 14 1 0 1.100440 -0.331114 -1.319669 15 1 0 3.200536 -0.760159 -0.204551 16 1 0 3.095560 0.848027 0.651158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073380 0.000000 3 H 1.074646 1.824698 0.000000 4 C 1.316131 2.091899 2.092521 0.000000 5 C 2.505221 3.486361 2.763418 1.508912 0.000000 6 H 2.072580 2.416189 3.042209 1.076924 2.199104 7 C 3.542168 4.419694 3.829101 2.528584 1.552751 8 H 3.225307 4.127353 3.546667 2.138749 1.085559 9 H 2.634105 3.704818 2.445740 2.138014 1.084769 10 H 3.440694 4.251030 3.624574 2.741204 2.156500 11 H 3.918887 4.629885 4.448589 2.751825 2.169656 12 C 4.832225 5.794125 4.917251 3.863944 2.528584 13 C 5.935919 6.851884 6.128269 4.832225 3.542168 14 H 5.020973 6.044263 4.870948 4.265380 2.873614 15 H 6.851884 7.808059 6.945959 5.794125 4.419694 16 H 6.128269 6.945959 6.495071 4.917251 3.829101 6 7 8 9 10 6 H 0.000000 7 C 2.873614 0.000000 8 H 2.522508 2.156500 0.000000 9 H 3.073424 2.169656 1.752655 0.000000 10 H 3.185681 1.085559 3.040860 2.496043 0.000000 11 H 2.668497 1.084769 2.496043 3.058959 1.752655 12 C 4.265380 1.508912 2.741204 2.751825 2.138749 13 C 5.020973 2.505221 3.440694 3.918887 3.225307 14 H 4.876105 2.199104 3.185681 2.668497 2.522508 15 H 6.044263 3.486361 4.251030 4.629885 4.127353 16 H 4.870948 2.763418 3.624574 4.448589 3.546667 11 12 13 14 15 11 H 0.000000 12 C 2.138014 0.000000 13 C 2.634105 1.316131 0.000000 14 H 3.073424 1.076924 2.072580 0.000000 15 H 3.704818 2.091899 1.073380 2.416189 0.000000 16 H 2.445740 2.092521 1.074646 3.042209 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 -2.956243 -0.218950 -0.146530 2 1 0 -3.872959 0.274551 -0.407748 3 1 0 -2.974881 -1.293409 -0.153823 4 6 0 -1.870200 0.454176 0.169086 5 6 0 -0.543872 -0.169748 0.527397 6 1 0 -1.890260 1.530907 0.165355 7 6 0 0.543872 0.169748 -0.527397 8 1 0 -0.210047 0.197588 1.492832 9 1 0 -0.649510 -1.246741 0.602561 10 1 0 0.210047 -0.197588 -1.492832 11 1 0 0.649510 1.246741 -0.602561 12 6 0 1.870200 -0.454176 -0.169086 13 6 0 2.956243 0.218950 0.146530 14 1 0 1.890260 -1.530907 -0.165355 15 1 0 3.872959 -0.274551 0.407748 16 1 0 2.974881 1.293409 0.153823 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9053266 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 5.195556 0.396010 0.399805 0.544571 -0.080102 -0.040980 2 H 0.396010 0.466151 -0.021668 -0.051141 0.002628 -0.002115 3 H 0.399805 -0.021668 0.469531 -0.054808 -0.001951 0.002310 4 C 0.544571 -0.051141 -0.054808 5.268853 0.273842 0.398238 5 C -0.080102 0.002628 -0.001951 0.273842 5.462989 -0.040147 6 H -0.040980 -0.002115 0.002310 0.398238 -0.040147 0.459301 7 C 0.000763 -0.000070 0.000056 -0.082180 0.234554 -0.000137 8 H 0.000950 -0.000059 0.000058 -0.045509 0.382656 -0.000553 9 H 0.001785 0.000055 0.002263 -0.049643 0.391661 0.002211 10 H 0.000918 -0.000010 0.000062 0.000959 -0.049134 0.000209 11 H 0.000182 0.000000 0.000003 -0.000107 -0.043498 0.001403 12 C -0.000055 0.000001 -0.000001 0.004460 -0.082180 -0.000032 13 C 0.000000 0.000000 0.000000 -0.000055 0.000763 0.000002 14 H 0.000002 0.000000 0.000000 -0.000032 -0.000137 0.000000 15 H 0.000000 0.000000 0.000000 0.000001 -0.000070 0.000000 16 H 0.000000 0.000000 0.000000 -0.000001 0.000056 0.000000 7 8 9 10 11 12 1 C 0.000763 0.000950 0.001785 0.000918 0.000182 -0.000055 2 H -0.000070 -0.000059 0.000055 -0.000010 0.000000 0.000001 3 H 0.000056 0.000058 0.002263 0.000062 0.000003 -0.000001 4 C -0.082180 -0.045509 -0.049643 0.000959 -0.000107 0.004460 5 C 0.234554 0.382656 0.391661 -0.049134 -0.043498 -0.082180 6 H -0.000137 -0.000553 0.002211 0.000209 0.001403 -0.000032 7 C 5.462989 -0.049134 -0.043498 0.382656 0.391661 0.273842 8 H -0.049134 0.500985 -0.022574 0.003368 -0.001045 0.000959 9 H -0.043498 -0.022574 0.499274 -0.001045 0.002813 -0.000107 10 H 0.382656 0.003368 -0.001045 0.500985 -0.022574 -0.045509 11 H 0.391661 -0.001045 0.002813 -0.022574 0.499274 -0.049643 12 C 0.273842 0.000959 -0.000107 -0.045509 -0.049643 5.268853 13 C -0.080102 0.000918 0.000182 0.000950 0.001785 0.544571 14 H -0.040147 0.000209 0.001403 -0.000553 0.002211 0.398238 15 H 0.002628 -0.000010 0.000000 -0.000059 0.000055 -0.051141 16 H -0.001951 0.000062 0.000003 0.000058 0.002263 -0.054808 13 14 15 16 1 C 0.000000 0.000002 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C -0.000055 -0.000032 0.000001 -0.000001 5 C 0.000763 -0.000137 -0.000070 0.000056 6 H 0.000002 0.000000 0.000000 0.000000 7 C -0.080102 -0.040147 0.002628 -0.001951 8 H 0.000918 0.000209 -0.000010 0.000062 9 H 0.000182 0.001403 0.000000 0.000003 10 H 0.000950 -0.000553 -0.000059 0.000058 11 H 0.001785 0.002211 0.000055 0.002263 12 C 0.544571 0.398238 -0.051141 -0.054808 13 C 5.195556 -0.040980 0.396010 0.399805 14 H -0.040980 0.459301 -0.002115 0.002310 15 H 0.396010 -0.002115 0.466151 -0.021668 16 H 0.399805 0.002310 -0.021668 0.469531 Mulliken atomic charges: 1 1 C -0.419405 2 H 0.210218 3 H 0.204339 4 C -0.207448 5 C -0.451931 6 H 0.220290 7 C -0.451931 8 H 0.228721 9 H 0.215216 10 H 0.228721 11 H 0.215216 12 C -0.207448 13 C -0.419405 14 H 0.220290 15 H 0.210218 16 H 0.204339 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.004848 4 C 0.012842 5 C -0.007994 7 C -0.007994 12 C 0.012842 13 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= 2.130977092339D+02 E-N=-9.643706307311D+02 KE= 2.312831657049D+02 1|1|UNPC-CHWS-LAP68|FOpt|RHF|3-21G|C6H10|WX610|22-Oct-2012|0||# opt hf /3-21g geom=connectivity||1,5-haxadiene(anti) optimisation||0,1|C,-2.6 570600234,2.7945121063,-0.1699604454|H,-3.2028251081,3.7031576443,-0.0 006994496|H,-3.0978494528,2.0949709617,-0.8564084593|C,-1.5131169511,2 .5485249642,0.4326053893|C,-0.6827401091,1.305082319,0.2297786871|H,-1 .1027296182,3.2741121479,1.1144189474|C,0.6804505923,1.6379160652,-0.4 350289618|H,-0.4893286094,0.8283595664,1.185689692|H,-1.2223066977,0.5 963620317,-0.3893401484|H,0.487039091,2.1146388161,-1.3909399673|H,1.2 200171787,2.3466363562,0.1840898715|C,1.5108274336,0.3944734216,-0.637 8556718|C,2.6547705106,0.1484862796,-0.0352898465|H,1.1004400908,-0.33 11137663,-1.3196692195|H,3.2005356038,-0.7601592496,-0.2045508615|H,3. 0955599588,0.8480274356,0.6511581439||Version=EM64W-G09RevC.01|State=1 -A|HF=-231.6925353|RMSD=6.060e-009|RMSF=1.891e-005|Dipole=0.,0.,0.|Qua drupole=-0.2785154,0.7010291,-0.4225137,-0.3639132,1.8547294,1.5386796 |PG=C01 [X(C6H10)]||@ IF GOD HAD MEANT MAN TO SEE THE SUN RISE, HE WOULD HAVE SCHEDULED IT FOR A LATER HOUR. Job cpu time: 0 days 0 hours 4 minutes 30.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 22 15:46:54 2012.