Entering Link 1 = C:\G09W\l1.exe PID= 2108. 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 27-Nov-2012 ****************************************** %mem=250MB %chk=\\ic.ac.uk\homes\ecm10\Desktop\3rd year BEARPARK complabs\anti hexadiene op t 2.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; -------------------- anti hexadiene opt 2 -------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 0.54159 1.32571 -0.19335 C 1.60241 0.44041 0. C 2.29995 0.44076 1.20775 C 1.93599 -0.44379 2.22379 C 0.20715 0.43918 -2.41599 C -0.15586 1.32519 -1.40128 H -0.17076 1.14 0.58316 H 1.21927 -0.54827 -0.14353 H 3.13652 1.13818 1.3596 H 2.47103 -0.44357 3.15041 H -0.32814 0.43851 -3.34248 H -0.99209 2.02275 -1.55378 H 1.02084 -0.23966 -2.26774 H 1.12187 -1.12227 2.07625 H 0.9247 2.31442 -0.04986 H 2.31473 0.62613 -0.77654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3952 estimate D2E/DX2 ! ! R2 R(1,6) 1.3948 estimate D2E/DX2 ! ! R3 R(1,7) 1.07 estimate D2E/DX2 ! ! R4 R(1,15) 1.07 estimate D2E/DX2 ! ! R5 R(2,3) 1.3947 estimate D2E/DX2 ! ! R6 R(2,8) 1.07 estimate D2E/DX2 ! ! R7 R(2,16) 1.07 estimate D2E/DX2 ! ! R8 R(3,4) 1.3954 estimate D2E/DX2 ! ! R9 R(3,9) 1.0997 estimate D2E/DX2 ! ! R10 R(4,10) 1.07 estimate D2E/DX2 ! ! R11 R(4,14) 1.07 estimate D2E/DX2 ! ! R12 R(5,6) 1.3951 estimate D2E/DX2 ! ! R13 R(5,11) 1.07 estimate D2E/DX2 ! ! R14 R(5,13) 1.07 estimate D2E/DX2 ! ! R15 R(6,12) 1.0996 estimate D2E/DX2 ! ! A1 A(2,1,6) 119.9985 estimate D2E/DX2 ! ! A2 A(2,1,7) 107.1881 estimate D2E/DX2 ! ! A3 A(2,1,15) 107.1881 estimate D2E/DX2 ! ! A4 A(6,1,7) 107.1881 estimate D2E/DX2 ! ! A5 A(6,1,15) 107.1881 estimate D2E/DX2 ! ! A6 A(7,1,15) 107.5433 estimate D2E/DX2 ! ! A7 A(1,2,3) 120.0086 estimate D2E/DX2 ! ! A8 A(1,2,8) 107.1857 estimate D2E/DX2 ! ! A9 A(1,2,16) 107.1857 estimate D2E/DX2 ! ! A10 A(3,2,8) 107.1857 estimate D2E/DX2 ! ! A11 A(3,2,16) 107.1857 estimate D2E/DX2 ! ! A12 A(8,2,16) 107.5417 estimate D2E/DX2 ! ! A13 A(2,3,4) 119.9942 estimate D2E/DX2 ! ! A14 A(2,3,9) 120.0128 estimate D2E/DX2 ! ! A15 A(4,3,9) 119.993 estimate D2E/DX2 ! ! A16 A(3,4,10) 120.0 estimate D2E/DX2 ! ! A17 A(3,4,14) 120.0 estimate D2E/DX2 ! ! A18 A(10,4,14) 120.0 estimate D2E/DX2 ! ! A19 A(6,5,11) 120.0 estimate D2E/DX2 ! ! A20 A(6,5,13) 120.0 estimate D2E/DX2 ! ! A21 A(11,5,13) 120.0 estimate D2E/DX2 ! ! A22 A(1,6,5) 120.0 estimate D2E/DX2 ! ! A23 A(1,6,12) 120.008 estimate D2E/DX2 ! ! A24 A(5,6,12) 119.992 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -57.6033 estimate D2E/DX2 ! ! D3 D(6,1,2,16) 57.6033 estimate D2E/DX2 ! ! D4 D(7,1,2,3) -57.6054 estimate D2E/DX2 ! ! D5 D(7,1,2,8) 64.7914 estimate D2E/DX2 ! ! D6 D(7,1,2,16) 179.9979 estimate D2E/DX2 ! ! D7 D(15,1,2,3) 57.6054 estimate D2E/DX2 ! ! D8 D(15,1,2,8) -179.9979 estimate D2E/DX2 ! ! D9 D(15,1,2,16) -64.7914 estimate D2E/DX2 ! ! D10 D(2,1,6,5) 0.0149 estimate D2E/DX2 ! ! D11 D(2,1,6,12) 179.9892 estimate D2E/DX2 ! ! D12 D(7,1,6,5) -122.3797 estimate D2E/DX2 ! ! D13 D(7,1,6,12) 57.5946 estimate D2E/DX2 ! ! D14 D(15,1,6,5) 122.4095 estimate D2E/DX2 ! ! D15 D(15,1,6,12) -57.6162 estimate D2E/DX2 ! ! D16 D(1,2,3,4) 94.19 estimate D2E/DX2 ! ! D17 D(1,2,3,9) -85.7913 estimate D2E/DX2 ! ! D18 D(8,2,3,4) -28.2067 estimate D2E/DX2 ! ! D19 D(8,2,3,9) 151.812 estimate D2E/DX2 ! ! D20 D(16,2,3,4) -143.4133 estimate D2E/DX2 ! ! D21 D(16,2,3,9) 36.6054 estimate D2E/DX2 ! ! D22 D(2,3,4,10) -179.9964 estimate D2E/DX2 ! ! D23 D(2,3,4,14) 0.0036 estimate D2E/DX2 ! ! D24 D(9,3,4,10) -0.0151 estimate D2E/DX2 ! ! D25 D(9,3,4,14) 179.9849 estimate D2E/DX2 ! ! D26 D(11,5,6,1) 179.975 estimate D2E/DX2 ! ! D27 D(11,5,6,12) 0.0007 estimate D2E/DX2 ! ! D28 D(13,5,6,1) -0.025 estimate D2E/DX2 ! ! D29 D(13,5,6,12) -179.9993 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.541593 1.325710 -0.193348 2 6 0 1.602414 0.440415 0.000000 3 6 0 2.299952 0.440755 1.207751 4 6 0 1.935989 -0.443790 2.223786 5 6 0 0.207147 0.439184 -2.415994 6 6 0 -0.155857 1.325187 -1.401284 7 1 0 -0.170764 1.140003 0.583157 8 1 0 1.219272 -0.548272 -0.143530 9 1 0 3.136515 1.138180 1.359597 10 1 0 2.471028 -0.443569 3.150411 11 1 0 -0.328137 0.438508 -3.342477 12 1 0 -0.992089 2.022748 -1.553775 13 1 0 1.020838 -0.239660 -2.267742 14 1 0 1.121867 -1.122272 2.076247 15 1 0 0.924703 2.314415 -0.049863 16 1 0 2.314728 0.626128 -0.776543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395160 0.000000 3 C 2.416205 1.394712 0.000000 4 C 3.304240 2.416260 1.395427 0.000000 5 C 2.416183 2.789946 4.184658 5.029523 0.000000 6 C 1.394829 2.416183 3.690567 4.543813 1.395138 7 H 1.070000 1.993403 2.642632 3.104589 3.103042 8 H 1.993374 1.070000 1.992989 2.475638 2.676483 9 H 3.029922 2.165375 1.099680 2.165806 4.829584 10 H 4.246621 3.385411 2.141313 1.070000 6.073654 11 H 3.385346 3.859946 5.254658 6.073549 1.070000 12 H 2.165365 3.413128 4.578893 5.378422 2.165471 13 H 2.642569 2.437906 3.765389 4.588355 1.070000 14 H 3.388273 2.642672 2.141313 1.070000 4.843045 15 H 1.070000 1.993403 2.642632 3.714818 3.103217 16 H 1.993374 1.070000 1.992989 3.207825 2.676685 6 7 8 9 10 6 C 0.000000 7 H 1.993119 0.000000 8 H 2.642494 2.304462 0.000000 9 H 4.300832 3.397199 2.962994 0.000000 10 H 5.544993 4.009683 3.525323 2.480285 0.000000 11 H 2.141053 3.990923 3.688017 5.882420 7.125375 12 H 1.099604 2.453629 3.672745 5.129871 6.340762 13 H 2.141053 3.383934 2.155666 4.419517 5.612576 14 H 4.440254 3.003015 2.294858 3.111597 1.853294 15 H 1.993119 1.726270 2.879327 2.874408 4.498816 16 H 2.642494 2.879327 1.726252 2.345342 4.073039 11 12 13 14 15 11 H 0.000000 12 H 2.479940 0.000000 13 H 1.853294 3.111289 0.000000 14 H 5.822467 5.247573 4.433898 0.000000 15 H 3.991233 2.453755 3.384011 4.045990 0.000000 16 H 3.688353 3.672830 2.155786 3.552215 2.304462 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.500131 0.776078 0.018930 2 6 0 -0.362127 -0.279780 0.315824 3 6 0 -1.720913 -0.035964 0.514509 4 6 0 -2.615713 -0.166126 -0.548321 5 6 0 2.355832 -0.767993 -0.081852 6 6 0 1.858994 0.532000 -0.179731 7 1 0 0.130357 1.246413 -0.868174 8 1 0 -0.281376 -0.987889 -0.482274 9 1 0 -2.087212 0.259134 1.508511 10 1 0 -3.658162 0.020958 -0.396011 11 1 0 3.398174 -0.955285 -0.234643 12 1 0 2.538698 1.364040 -0.413914 13 1 0 1.694541 -1.577729 0.146009 14 1 0 -2.259387 -0.453018 -1.515598 15 1 0 0.419438 1.484195 0.817026 16 1 0 0.007702 -0.750109 1.202908 --------------------------------------------------------------------- Rotational constants (GHZ): 10.8705873 1.7354708 1.6596167 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 223.0956843253 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) = -231.632904235 A.U. after 12 cycles Convg = 0.2665D-08 -V/T = 1.9994 ********************************************************************** 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 -- -11.17911 -11.17860 -11.16587 -11.16014 -11.14500 Alpha occ. eigenvalues -- -11.14119 -1.14849 -1.05442 -0.96177 -0.89171 Alpha occ. eigenvalues -- -0.77790 -0.73360 -0.68562 -0.65641 -0.61052 Alpha occ. eigenvalues -- -0.59661 -0.56486 -0.52616 -0.50899 -0.48041 Alpha occ. eigenvalues -- -0.47277 -0.34320 -0.33790 Alpha virt. eigenvalues -- 0.16649 0.17991 0.27922 0.29029 0.29606 Alpha virt. eigenvalues -- 0.32080 0.33749 0.35542 0.37364 0.38841 Alpha virt. eigenvalues -- 0.38965 0.41100 0.46556 0.54216 0.55731 Alpha virt. eigenvalues -- 0.58049 0.62333 0.88498 0.91990 0.92340 Alpha virt. eigenvalues -- 0.96952 1.00027 1.01411 1.04049 1.06591 Alpha virt. eigenvalues -- 1.09091 1.09194 1.10357 1.12630 1.15860 Alpha virt. eigenvalues -- 1.21609 1.23998 1.30665 1.32623 1.34329 Alpha virt. eigenvalues -- 1.35422 1.37470 1.38321 1.39302 1.43613 Alpha virt. eigenvalues -- 1.45640 1.55367 1.62267 1.67663 1.69672 Alpha virt. eigenvalues -- 1.73590 1.80189 1.97840 2.10346 2.25829 Alpha virt. eigenvalues -- 2.73670 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.662311 0.169479 -0.104430 0.000849 -0.105649 0.228619 2 C 0.169479 5.677087 0.245473 -0.118289 -0.015454 -0.080986 3 C -0.104430 0.245473 5.309572 0.556902 0.000136 0.006407 4 C 0.000849 -0.118289 0.556902 5.216178 -0.000001 -0.000025 5 C -0.105649 -0.015454 0.000136 -0.000001 5.241892 0.551493 6 C 0.228619 -0.080986 0.006407 -0.000025 0.551493 5.309939 7 H 0.390433 -0.063471 -0.002488 0.003579 0.001783 -0.061955 8 H -0.065704 0.407065 -0.059868 -0.003872 0.002423 -0.000637 9 H 0.001433 -0.045103 0.400955 -0.029434 0.000000 -0.000060 10 H -0.000072 0.003273 -0.047190 0.390405 0.000000 0.000001 11 H 0.003296 0.000178 -0.000001 0.000000 0.391785 -0.046508 12 H -0.043392 0.003033 -0.000047 -0.000001 -0.030182 0.405682 13 H -0.002160 -0.001676 0.000227 -0.000016 0.400567 -0.050937 14 H 0.000190 -0.000046 -0.054276 0.398795 -0.000003 -0.000013 15 H 0.392711 -0.065261 -0.001293 0.000383 0.001878 -0.063016 16 H -0.068801 0.396114 -0.058133 0.003603 0.001751 -0.000085 7 8 9 10 11 12 1 C 0.390433 -0.065704 0.001433 -0.000072 0.003296 -0.043392 2 C -0.063471 0.407065 -0.045103 0.003273 0.000178 0.003033 3 C -0.002488 -0.059868 0.400955 -0.047190 -0.000001 -0.000047 4 C 0.003579 -0.003872 -0.029434 0.390405 0.000000 -0.000001 5 C 0.001783 0.002423 0.000000 0.000000 0.391785 -0.030182 6 C -0.061955 -0.000637 -0.000060 0.000001 -0.046508 0.405682 7 H 0.518489 -0.004721 0.000057 -0.000024 -0.000074 -0.002011 8 H -0.004721 0.502301 0.002803 0.000184 -0.000014 -0.000022 9 H 0.000057 0.002803 0.448028 -0.000917 0.000000 0.000000 10 H -0.000024 0.000184 -0.000917 0.463114 0.000000 0.000000 11 H -0.000074 -0.000014 0.000000 0.000000 0.462515 -0.001327 12 H -0.002011 -0.000022 0.000000 0.000000 -0.001327 0.441340 13 H 0.000065 -0.000077 -0.000002 0.000000 -0.019489 0.001434 14 H 0.000397 0.002128 0.001608 -0.019402 0.000000 0.000000 15 H -0.022307 0.006405 0.000971 0.000001 -0.000077 -0.002028 16 H 0.006687 -0.023789 -0.003105 -0.000082 -0.000011 -0.000037 13 14 15 16 1 C -0.002160 0.000190 0.392711 -0.068801 2 C -0.001676 -0.000046 -0.065261 0.396114 3 C 0.000227 -0.054276 -0.001293 -0.058133 4 C -0.000016 0.398795 0.000383 0.003603 5 C 0.400567 -0.000003 0.001878 0.001751 6 C -0.050937 -0.000013 -0.063016 -0.000085 7 H 0.000065 0.000397 -0.022307 0.006687 8 H -0.000077 0.002128 0.006405 -0.023789 9 H -0.000002 0.001608 0.000971 -0.003105 10 H 0.000000 -0.019402 0.000001 -0.000082 11 H -0.019489 0.000000 -0.000077 -0.000011 12 H 0.001434 0.000000 -0.002028 -0.000037 13 H 0.455998 0.000000 0.000066 -0.000144 14 H 0.000000 0.462758 0.000002 0.000068 15 H 0.000066 0.000002 0.527969 -0.004597 16 H -0.000144 0.000068 -0.004597 0.522544 Mulliken atomic charges: 1 1 C -0.459112 2 C -0.511417 3 C -0.191946 4 C -0.419055 5 C -0.442419 6 C -0.197920 7 H 0.235563 8 H 0.235394 9 H 0.222767 10 H 0.210710 11 H 0.209728 12 H 0.227558 13 H 0.216145 14 H 0.207795 15 H 0.228192 16 H 0.228019 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.004643 2 C -0.048004 3 C 0.030820 4 C -0.000551 5 C -0.016546 6 C 0.029638 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 771.9883 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0192 Y= 0.3722 Z= 0.1304 Tot= 0.3948 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.8632 YY= -39.5117 ZZ= -38.9521 XY= 0.3653 XZ= -0.6032 YZ= 0.3246 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2458 YY= -0.4027 ZZ= 0.1569 XY= 0.3653 XZ= -0.6032 YZ= 0.3246 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.2910 YYY= 0.6750 ZZZ= 1.4760 XYY= 7.3620 XXY= 3.5333 XXZ= -2.5180 XZZ= -6.8161 YZZ= 0.8192 YYZ= -0.0057 XYZ= -2.7220 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -786.6800 YYYY= -136.8561 ZZZZ= -92.2325 XXXY= -6.5277 XXXZ= -8.8014 YYYX= 1.1247 YYYZ= -0.5094 ZZZX= 0.4831 ZZZY= 1.6342 XXYY= -167.3853 XXZZ= -161.7784 YYZZ= -38.9405 XXYZ= 1.6786 YYXZ= -0.9099 ZZXY= 2.0549 N-N= 2.230956843253D+02 E-N=-9.845937262604D+02 KE= 2.317790604632D+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 -0.039812399 0.077777102 0.069468539 2 6 0.040753758 -0.068878739 -0.071526577 3 6 0.015597825 -0.041322636 0.140797720 4 6 0.034003216 0.061506470 -0.054122242 5 6 -0.033373581 0.058004237 0.049880489 6 6 -0.012872859 -0.061692029 -0.138148755 7 1 -0.010766426 0.006460993 0.016685281 8 1 -0.000190777 -0.014341472 -0.007418091 9 1 -0.013820159 -0.010644538 0.000290594 10 1 -0.002025700 -0.003235241 0.002927048 11 1 0.001616104 -0.003070076 -0.002594122 12 1 0.014446738 -0.011792991 0.003264991 13 1 -0.002341700 -0.000959280 -0.006142543 14 1 -0.000540066 -0.002992864 0.001695145 15 1 -0.001092530 0.019875597 0.010075512 16 1 0.010418556 -0.004694533 -0.015132989 ------------------------------------------------------------------- Cartesian Forces: Max 0.140797720 RMS 0.042318952 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.117359545 RMS 0.027368315 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 --- 0.02149 0.02149 0.02153 0.02153 0.02153 Eigenvalues --- 0.02155 0.02156 0.02157 0.02159 0.04808 Eigenvalues --- 0.04808 0.06527 0.06527 0.11021 0.11023 Eigenvalues --- 0.13792 0.13793 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.22146 0.22146 0.33718 0.33726 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.46387 0.46432 0.46436 Eigenvalues --- 0.46488 0.46508 RFO step: Lambda=-9.84548943D-02 EMin= 2.14924752D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.674 Iteration 1 RMS(Cart)= 0.10615475 RMS(Int)= 0.00214002 Iteration 2 RMS(Cart)= 0.00382754 RMS(Int)= 0.00009179 Iteration 3 RMS(Cart)= 0.00000522 RMS(Int)= 0.00009173 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009173 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63647 0.11736 0.00000 0.14047 0.14047 2.77694 R2 2.63584 0.09745 0.00000 0.11652 0.11652 2.75237 R3 2.02201 0.01816 0.00000 0.02598 0.02598 2.04798 R4 2.02201 0.01933 0.00000 0.02765 0.02765 2.04966 R5 2.63562 0.09592 0.00000 0.11465 0.11465 2.75028 R6 2.02201 0.01431 0.00000 0.02048 0.02048 2.04249 R7 2.02201 0.01710 0.00000 0.02447 0.02447 2.04648 R8 2.63697 -0.07928 0.00000 -0.09497 -0.09497 2.54201 R9 2.07809 -0.01722 0.00000 -0.02663 -0.02663 2.05146 R10 2.02201 0.00152 0.00000 0.00218 0.00218 2.02418 R11 2.02201 0.00207 0.00000 0.00297 0.00297 2.02498 R12 2.63643 -0.07307 0.00000 -0.08746 -0.08746 2.54897 R13 2.02201 0.00144 0.00000 0.00206 0.00206 2.02407 R14 2.02201 -0.00202 0.00000 -0.00289 -0.00289 2.01911 R15 2.07795 -0.01892 0.00000 -0.02925 -0.02925 2.04870 A1 2.09437 -0.01036 0.00000 -0.01944 -0.01936 2.07501 A2 1.87078 0.00467 0.00000 0.01162 0.01164 1.88243 A3 1.87078 0.00671 0.00000 0.01782 0.01785 1.88863 A4 1.87078 0.00379 0.00000 0.00854 0.00860 1.87938 A5 1.87078 0.00236 0.00000 0.00488 0.00497 1.87576 A6 1.87699 -0.00762 0.00000 -0.02608 -0.02612 1.85086 A7 2.09455 -0.03129 0.00000 -0.06515 -0.06484 2.02971 A8 1.87074 0.01139 0.00000 0.02619 0.02631 1.89705 A9 1.87074 0.00974 0.00000 0.02061 0.02064 1.89138 A10 1.87074 0.00944 0.00000 0.01996 0.02025 1.89099 A11 1.87074 0.00992 0.00000 0.02033 0.02044 1.89119 A12 1.87696 -0.00825 0.00000 -0.02044 -0.02087 1.85609 A13 2.09429 0.02115 0.00000 0.04474 0.04474 2.13903 A14 2.09462 -0.00823 0.00000 -0.01627 -0.01627 2.07835 A15 2.09427 -0.01292 0.00000 -0.02848 -0.02848 2.06580 A16 2.09440 0.00441 0.00000 0.01149 0.01149 2.10588 A17 2.09440 0.00040 0.00000 0.00105 0.00105 2.09545 A18 2.09440 -0.00481 0.00000 -0.01254 -0.01255 2.08185 A19 2.09440 0.00124 0.00000 0.00324 0.00324 2.09763 A20 2.09440 0.00578 0.00000 0.01505 0.01505 2.10945 A21 2.09440 -0.00702 0.00000 -0.01829 -0.01829 2.07611 A22 2.09440 0.03989 0.00000 0.08438 0.08438 2.17877 A23 2.09453 -0.02065 0.00000 -0.04402 -0.04402 2.05052 A24 2.09426 -0.01925 0.00000 -0.04036 -0.04036 2.05389 D1 -3.14159 -0.00037 0.00000 -0.00163 -0.00159 3.14000 D2 -1.00537 -0.00036 0.00000 0.00098 0.00081 -1.00456 D3 1.00537 0.00041 0.00000 0.00018 0.00028 1.00565 D4 -1.00540 0.00133 0.00000 0.00602 0.00604 -0.99936 D5 1.13082 0.00134 0.00000 0.00862 0.00844 1.13926 D6 3.14156 0.00212 0.00000 0.00782 0.00791 -3.13372 D7 1.00540 -0.00192 0.00000 -0.00974 -0.00966 0.99575 D8 -3.14156 -0.00191 0.00000 -0.00714 -0.00726 3.13437 D9 -1.13082 -0.00114 0.00000 -0.00794 -0.00779 -1.13861 D10 0.00026 -0.00052 0.00000 -0.00179 -0.00180 -0.00154 D11 3.14140 -0.00059 0.00000 -0.00218 -0.00219 3.13922 D12 -2.13593 -0.00265 0.00000 -0.01094 -0.01094 -2.14687 D13 1.00521 -0.00272 0.00000 -0.01133 -0.01133 0.99389 D14 2.13645 0.00315 0.00000 0.01263 0.01264 2.14909 D15 -1.00559 0.00308 0.00000 0.01225 0.01225 -0.99334 D16 1.64393 0.00133 0.00000 0.00647 0.00648 1.65040 D17 -1.49734 0.00179 0.00000 0.00904 0.00906 -1.48828 D18 -0.49230 0.00037 0.00000 0.00083 0.00091 -0.49139 D19 2.64962 0.00083 0.00000 0.00340 0.00349 2.65311 D20 -2.50303 0.00046 0.00000 0.00480 0.00471 -2.49832 D21 0.63889 0.00091 0.00000 0.00738 0.00729 0.64617 D22 -3.14153 0.00036 0.00000 0.00203 0.00202 -3.13951 D23 0.00006 0.00117 0.00000 0.00658 0.00657 0.00663 D24 -0.00026 -0.00010 0.00000 -0.00054 -0.00053 -0.00080 D25 3.14133 0.00071 0.00000 0.00401 0.00401 -3.13785 D26 3.14116 -0.00013 0.00000 -0.00074 -0.00074 3.14042 D27 0.00001 -0.00006 0.00000 -0.00035 -0.00035 -0.00034 D28 -0.00044 -0.00014 0.00000 -0.00076 -0.00076 -0.00120 D29 -3.14158 -0.00007 0.00000 -0.00038 -0.00038 3.14123 Item Value Threshold Converged? Maximum Force 0.117360 0.000450 NO RMS Force 0.027368 0.000300 NO Maximum Displacement 0.351016 0.001800 NO RMS Displacement 0.104625 0.001200 NO Predicted change in Energy=-4.847380D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.539949 1.304904 -0.197419 2 6 0 1.651636 0.364237 -0.000690 3 6 0 2.313585 0.410304 1.294626 4 6 0 1.975103 -0.404593 2.309940 5 6 0 0.131211 0.503354 -2.515958 6 6 0 -0.161357 1.308359 -1.473946 7 1 0 -0.192414 1.121069 0.579984 8 1 0 1.287578 -0.640717 -0.161139 9 1 0 3.110477 1.129927 1.454640 10 1 0 2.481648 -0.343178 3.251749 11 1 0 -0.435554 0.568409 -3.422478 12 1 0 -0.979208 2.009874 -1.593630 13 1 0 0.927276 -0.206578 -2.453492 14 1 0 1.194682 -1.127447 2.180744 15 1 0 0.911864 2.309501 -0.027448 16 1 0 2.392724 0.546247 -0.769093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.469491 0.000000 3 C 2.484410 1.455385 0.000000 4 C 3.356918 2.456571 1.345172 0.000000 5 C 2.487001 2.942383 4.392262 5.245340 0.000000 6 C 1.456489 2.519680 3.820579 4.670808 1.348858 7 H 1.083746 2.076174 2.701098 3.165205 3.173510 8 H 2.084635 1.080839 2.067991 2.575786 2.862037 9 H 3.060642 2.198292 1.085587 2.091737 5.003426 10 H 4.287556 3.430411 2.103880 1.071152 6.285509 11 H 3.448918 4.013313 5.462036 6.294332 1.071090 12 H 2.180418 3.488111 4.662953 5.458522 2.086462 13 H 2.743076 2.620451 4.043611 4.881335 1.068468 14 H 3.464198 2.681899 2.098053 1.071571 5.084240 15 H 1.084633 2.081354 2.705485 3.736330 3.172424 16 H 2.082102 1.082950 2.069705 3.249453 2.857940 6 7 8 9 10 6 C 0.000000 7 H 2.062685 0.000000 8 H 2.760755 2.417339 0.000000 9 H 4.394695 3.416752 3.011458 0.000000 10 H 5.660852 4.053759 3.627966 2.407294 0.000000 11 H 2.102258 4.047747 3.881688 6.056065 7.340734 12 H 1.084126 2.476614 3.770408 5.176078 6.402506 13 H 2.107051 3.495473 2.360758 4.671842 5.914771 14 H 4.596602 3.089061 2.393732 3.048481 1.848895 15 H 2.060691 1.732275 2.977049 2.902047 4.500451 16 H 2.756984 2.972098 1.732004 2.408493 4.118999 11 12 13 14 15 11 H 0.000000 12 H 2.391248 0.000000 13 H 1.843053 3.047409 0.000000 14 H 6.076981 5.367912 4.732405 0.000000 15 H 4.046378 2.473633 3.495223 4.094962 0.000000 16 H 3.878157 3.767226 2.356159 3.596956 2.419101 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.493483 0.765992 0.053805 2 6 0 -0.396902 -0.378553 0.291788 3 6 0 -1.806950 -0.070459 0.478836 4 6 0 -2.695483 -0.104603 -0.530535 5 6 0 2.500129 -0.693450 -0.115240 6 6 0 1.916459 0.522357 -0.138921 7 1 0 0.128886 1.294747 -0.819117 8 1 0 -0.305993 -1.066357 -0.536990 9 1 0 -2.161015 0.200697 1.468590 10 1 0 -3.726479 0.129747 -0.358799 11 1 0 3.556226 -0.786894 -0.267425 12 1 0 2.552063 1.382773 -0.315053 13 1 0 1.921957 -1.575787 0.054532 14 1 0 -2.376236 -0.372117 -1.517846 15 1 0 0.390663 1.454176 0.885826 16 1 0 -0.044490 -0.908690 1.167883 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3448314 1.6122386 1.5454807 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7016449010 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) = -231.678466271 A.U. after 12 cycles Convg = 0.3569D-08 -V/T = 2.0008 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 -0.019036653 0.037267381 0.034608013 2 6 0.020562197 -0.033145655 -0.039000097 3 6 0.004547092 -0.013826488 0.062352604 4 6 0.013275491 0.025874824 -0.027588742 5 6 -0.012385853 0.027261651 0.030764434 6 6 -0.003799649 -0.028867315 -0.064201437 7 1 -0.002703303 0.002643407 0.005005687 8 1 -0.001022766 -0.004463194 -0.002013839 9 1 -0.006287079 -0.002835236 -0.002959371 10 1 -0.002023488 -0.002699162 0.002211043 11 1 0.001514305 -0.002551081 -0.002137042 12 1 0.005304107 -0.002862113 0.004171197 13 1 0.000792049 -0.002829253 -0.004185529 14 1 -0.000468875 -0.002944852 0.003521432 15 1 -0.000969583 0.005381725 0.003878761 16 1 0.002702008 -0.001404639 -0.004427115 ------------------------------------------------------------------- Cartesian Forces: Max 0.064201437 RMS 0.019809486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.045298045 RMS 0.010978267 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= -4.56D-02 DEPred=-4.85D-02 R= 9.40D-01 SS= 1.41D+00 RLast= 3.02D-01 DXNew= 5.0454D-01 9.0605D-01 Trust test= 9.40D-01 RLast= 3.02D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02149 0.02150 0.02153 0.02153 0.02153 Eigenvalues --- 0.02155 0.02156 0.02157 0.02159 0.04846 Eigenvalues --- 0.05067 0.06530 0.06568 0.10571 0.10944 Eigenvalues --- 0.13511 0.13735 0.15796 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16047 0.21216 0.22001 Eigenvalues --- 0.22032 0.23559 0.33714 0.33847 0.37167 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37540 0.45634 0.46396 0.46455 Eigenvalues --- 0.46498 0.51348 RFO step: Lambda=-5.61387538D-03 EMin= 2.14925429D-02 Quartic linear search produced a step of 0.75365. Iteration 1 RMS(Cart)= 0.05496500 RMS(Int)= 0.00183310 Iteration 2 RMS(Cart)= 0.00374012 RMS(Int)= 0.00030127 Iteration 3 RMS(Cart)= 0.00000473 RMS(Int)= 0.00030126 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00030126 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77694 0.04530 0.10586 0.00581 0.11168 2.88861 R2 2.75237 0.03530 0.08782 -0.00382 0.08400 2.83636 R3 2.04798 0.00497 0.01958 -0.00787 0.01171 2.05969 R4 2.04966 0.00526 0.02084 -0.00851 0.01233 2.06198 R5 2.75028 0.03763 0.08641 0.00700 0.09341 2.84369 R6 2.04249 0.00479 0.01544 -0.00215 0.01329 2.05578 R7 2.04648 0.00475 0.01844 -0.00708 0.01137 2.05785 R8 2.54201 -0.03147 -0.07157 -0.00717 -0.07874 2.46327 R9 2.05146 -0.00693 -0.02007 -0.00334 -0.02341 2.02805 R10 2.02418 0.00083 0.00164 0.00127 0.00291 2.02709 R11 2.02498 0.00190 0.00224 0.00529 0.00753 2.03251 R12 2.54897 -0.03413 -0.06591 -0.02570 -0.09161 2.45736 R13 2.02407 0.00085 0.00155 0.00150 0.00305 2.02712 R14 2.01911 0.00223 -0.00218 0.01377 0.01158 2.03070 R15 2.04870 -0.00631 -0.02204 0.00297 -0.01907 2.02963 A1 2.07501 -0.01416 -0.01459 -0.08367 -0.09762 1.97738 A2 1.88243 0.00453 0.00877 0.02043 0.02940 1.91183 A3 1.88863 0.00513 0.01345 0.01940 0.03304 1.92167 A4 1.87938 0.00481 0.00648 0.02645 0.03315 1.91253 A5 1.87576 0.00442 0.00375 0.02712 0.03122 1.90697 A6 1.85086 -0.00408 -0.01969 -0.00272 -0.02339 1.82747 A7 2.02971 -0.01727 -0.04887 -0.05366 -0.10208 1.92763 A8 1.89705 0.00539 0.01983 0.00683 0.02699 1.92404 A9 1.89138 0.00461 0.01555 0.00283 0.01841 1.90979 A10 1.89099 0.00563 0.01526 0.01778 0.03315 1.92414 A11 1.89119 0.00580 0.01541 0.01691 0.03182 1.92301 A12 1.85609 -0.00325 -0.01573 0.01489 -0.00219 1.85390 A13 2.13903 0.00813 0.03372 0.00545 0.03913 2.17816 A14 2.07835 -0.00666 -0.01226 -0.03867 -0.05096 2.02739 A15 2.06580 -0.00146 -0.02146 0.03319 0.01168 2.07748 A16 2.10588 0.00250 0.00866 0.01065 0.01930 2.12519 A17 2.09545 0.00297 0.00079 0.02994 0.03073 2.12618 A18 2.08185 -0.00547 -0.00946 -0.04061 -0.05007 2.03178 A19 2.09763 0.00170 0.00244 0.01352 0.01596 2.11359 A20 2.10945 0.00380 0.01134 0.01945 0.03080 2.14025 A21 2.07611 -0.00550 -0.01378 -0.03297 -0.04675 2.02935 A22 2.17877 0.01011 0.06359 -0.03028 0.03331 2.21209 A23 2.05052 -0.00887 -0.03317 -0.02270 -0.05587 1.99465 A24 2.05389 -0.00124 -0.03042 0.05298 0.02256 2.07645 D1 3.14000 -0.00019 -0.00120 -0.00525 -0.00634 3.13366 D2 -1.00456 -0.00078 0.00061 -0.01465 -0.01432 -1.01888 D3 1.00565 0.00066 0.00021 0.00801 0.00822 1.01387 D4 -0.99936 -0.00020 0.00455 -0.01347 -0.00896 -1.00832 D5 1.13926 -0.00079 0.00636 -0.02286 -0.01694 1.12232 D6 -3.13372 0.00065 0.00596 -0.00020 0.00560 -3.12812 D7 0.99575 -0.00009 -0.00728 0.00345 -0.00339 0.99235 D8 3.13437 -0.00068 -0.00547 -0.00594 -0.01137 3.12300 D9 -1.13861 0.00076 -0.00587 0.01672 0.01117 -1.12744 D10 -0.00154 -0.00017 -0.00136 -0.00006 -0.00148 -0.00302 D11 3.13922 -0.00019 -0.00165 -0.00029 -0.00198 3.13723 D12 -2.14687 -0.00004 -0.00825 0.01098 0.00304 -2.14383 D13 0.99389 -0.00006 -0.00854 0.01076 0.00253 0.99642 D14 2.14909 0.00018 0.00952 -0.01194 -0.00268 2.14641 D15 -0.99334 0.00016 0.00923 -0.01216 -0.00318 -0.99652 D16 1.65040 0.00086 0.00488 0.02730 0.03230 1.68271 D17 -1.48828 0.00120 0.00683 0.04156 0.04829 -1.43999 D18 -0.49139 0.00152 0.00069 0.04221 0.04351 -0.44788 D19 2.65311 0.00186 0.00263 0.05647 0.05950 2.71261 D20 -2.49832 -0.00061 0.00355 0.00665 0.00979 -2.48854 D21 0.64617 -0.00027 0.00549 0.02091 0.02578 0.67195 D22 -3.13951 0.00039 0.00153 0.01902 0.02070 -3.11881 D23 0.00663 0.00065 0.00495 0.02148 0.02658 0.03321 D24 -0.00080 0.00005 -0.00040 0.00474 0.00419 0.00339 D25 -3.13785 0.00030 0.00302 0.00720 0.01007 -3.12778 D26 3.14042 -0.00004 -0.00056 -0.00031 -0.00087 3.13955 D27 -0.00034 -0.00002 -0.00027 -0.00005 -0.00031 -0.00065 D28 -0.00120 -0.00004 -0.00058 -0.00017 -0.00075 -0.00195 D29 3.14123 -0.00002 -0.00029 0.00009 -0.00019 3.14103 Item Value Threshold Converged? Maximum Force 0.045298 0.000450 NO RMS Force 0.010978 0.000300 NO Maximum Displacement 0.140167 0.001800 NO RMS Displacement 0.055313 0.001200 NO Predicted change in Energy=-1.063667D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.525567 1.325170 -0.166490 2 6 0 1.654775 0.301896 -0.046585 3 6 0 2.295948 0.383462 1.312354 4 6 0 1.997087 -0.383391 2.323168 5 6 0 0.132527 0.533293 -2.511162 6 6 0 -0.153042 1.306160 -1.505125 7 1 0 -0.210045 1.149940 0.618458 8 1 0 1.273664 -0.701577 -0.223395 9 1 0 3.038949 1.147290 1.439905 10 1 0 2.471510 -0.269005 3.278420 11 1 0 -0.415852 0.595739 -3.430988 12 1 0 -0.952344 2.016535 -1.605293 13 1 0 0.919919 -0.197117 -2.475438 14 1 0 1.268761 -1.170639 2.241900 15 1 0 0.906402 2.328693 0.029790 16 1 0 2.395373 0.487222 -0.823126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528588 0.000000 3 C 2.491594 1.504816 0.000000 4 C 3.359010 2.490487 1.303506 0.000000 5 C 2.505801 2.906015 4.395693 5.261905 0.000000 6 C 1.500938 2.530630 3.845401 4.704622 1.300378 7 H 1.089942 2.153838 2.710900 3.182542 3.208136 8 H 2.161155 1.087872 2.140304 2.666377 2.839186 9 H 2.988183 2.200064 1.073198 2.051491 4.943199 10 H 4.265618 3.471116 2.078930 1.072692 6.295537 11 H 3.474952 3.978445 5.467926 6.315955 1.072706 12 H 2.175399 3.488069 4.661651 5.467321 2.048793 13 H 2.793585 2.586185 4.071597 4.921546 1.074598 14 H 3.547076 2.748551 2.081922 1.075557 5.175521 15 H 1.091155 2.161898 2.712883 3.715451 3.206054 16 H 2.151628 1.088966 2.140310 3.288734 2.823483 6 7 8 9 10 6 C 0.000000 7 H 2.130085 0.000000 8 H 2.776568 2.517584 0.000000 9 H 4.345947 3.351231 3.049772 0.000000 10 H 5.679060 4.034791 3.726213 2.389145 0.000000 11 H 2.069472 4.092373 3.850474 5.997121 7.355325 12 H 1.074035 2.499413 3.775300 5.095022 6.387263 13 H 2.086287 3.558592 2.334805 4.650552 5.959823 14 H 4.711290 3.194921 2.509527 3.024823 1.825903 15 H 2.126960 1.726975 3.062927 2.816363 4.444232 16 H 2.762282 3.050503 1.741020 2.443602 4.171374 11 12 13 14 15 11 H 0.000000 12 H 2.374794 0.000000 13 H 1.823727 3.027008 0.000000 14 H 6.175733 5.467384 4.829361 0.000000 15 H 4.090045 2.495170 3.557537 4.155727 0.000000 16 H 3.836105 3.762684 2.318495 3.662260 2.517046 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.477021 0.804175 0.053054 2 6 0 -0.371002 -0.449380 0.267621 3 6 0 -1.817809 -0.079758 0.453628 4 6 0 -2.715193 -0.087954 -0.491762 5 6 0 2.501718 -0.662501 -0.115764 6 6 0 1.937305 0.508926 -0.129190 7 1 0 0.104511 1.352619 -0.812058 8 1 0 -0.261089 -1.127089 -0.576235 9 1 0 -2.104923 0.225590 1.441596 10 1 0 -3.730769 0.205017 -0.308893 11 1 0 3.559530 -0.769537 -0.258155 12 1 0 2.547683 1.378733 -0.285472 13 1 0 1.947878 -1.570779 0.036072 14 1 0 -2.479744 -0.397646 -1.494497 15 1 0 0.350512 1.490651 0.891724 16 1 0 -0.005827 -0.988604 1.140394 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3196049 1.6043675 1.5267816 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6388839455 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) = -231.688932731 A.U. after 11 cycles Convg = 0.9849D-08 -V/T = 2.0011 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 -0.003093282 0.004965814 0.003646049 2 6 0.006638296 -0.006506013 -0.000689951 3 6 0.007403691 0.007365252 -0.009726726 4 6 -0.004302092 -0.011661052 0.012231486 5 6 0.005618019 -0.013794186 -0.017011114 6 6 -0.009432928 0.015701989 0.012991944 7 1 0.001109247 -0.002716632 -0.002532028 8 1 -0.001643986 0.002840033 0.002829320 9 1 0.000774182 0.003312323 -0.000694432 10 1 -0.000415673 -0.000239349 0.000930071 11 1 0.000298684 -0.000712083 -0.000900047 12 1 -0.002024311 0.001534730 -0.000711077 13 1 -0.001713670 0.000739129 -0.001689511 14 1 0.000199395 0.000031696 0.000600579 15 1 0.001561584 -0.002330662 -0.002444499 16 1 -0.000977156 0.001469011 0.003169937 ------------------------------------------------------------------- Cartesian Forces: Max 0.017011114 RMS 0.006032479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.024269421 RMS 0.004704026 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -1.05D-02 DEPred=-1.06D-02 R= 9.84D-01 SS= 1.41D+00 RLast= 3.17D-01 DXNew= 8.4853D-01 9.5025D-01 Trust test= 9.84D-01 RLast= 3.17D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02132 0.02150 0.02150 0.02153 0.02153 Eigenvalues --- 0.02153 0.02155 0.02156 0.02157 0.05251 Eigenvalues --- 0.05554 0.06567 0.06622 0.09771 0.10240 Eigenvalues --- 0.12986 0.13286 0.15075 0.16000 0.16000 Eigenvalues --- 0.16000 0.16015 0.16064 0.21684 0.21996 Eigenvalues --- 0.22589 0.24129 0.33713 0.33899 0.36526 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37259 0.37399 0.38747 0.46451 0.46483 Eigenvalues --- 0.46603 0.58193 RFO step: Lambda=-2.95843710D-03 EMin= 2.13233960D-02 Quartic linear search produced a step of -0.13167. Iteration 1 RMS(Cart)= 0.05319681 RMS(Int)= 0.00052275 Iteration 2 RMS(Cart)= 0.00084196 RMS(Int)= 0.00004262 Iteration 3 RMS(Cart)= 0.00000049 RMS(Int)= 0.00004262 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88861 0.00862 -0.01470 0.04036 0.02566 2.91427 R2 2.83636 0.00976 -0.01106 0.03672 0.02566 2.86202 R3 2.05969 -0.00214 -0.00154 -0.00227 -0.00381 2.05588 R4 2.06198 -0.00204 -0.00162 -0.00189 -0.00351 2.05847 R5 2.84369 0.00451 -0.01230 0.02862 0.01632 2.86001 R6 2.05578 -0.00250 -0.00175 -0.00293 -0.00468 2.05110 R7 2.05785 -0.00268 -0.00150 -0.00363 -0.00513 2.05272 R8 2.46327 0.01869 0.01037 0.01829 0.02865 2.49192 R9 2.02805 0.00281 0.00308 0.00227 0.00535 2.03340 R10 2.02709 0.00062 -0.00038 0.00205 0.00167 2.02876 R11 2.03251 -0.00020 -0.00099 0.00103 0.00004 2.03254 R12 2.45736 0.02427 0.01206 0.02641 0.03847 2.49583 R13 2.02712 0.00058 -0.00040 0.00198 0.00158 2.02870 R14 2.03070 -0.00181 -0.00153 -0.00208 -0.00360 2.02709 R15 2.02963 0.00259 0.00251 0.00248 0.00499 2.03462 A1 1.97738 0.01317 0.01285 0.03226 0.04521 2.02259 A2 1.91183 -0.00460 -0.00387 -0.01415 -0.01805 1.89378 A3 1.92167 -0.00475 -0.00435 -0.01474 -0.01909 1.90258 A4 1.91253 -0.00416 -0.00436 -0.00864 -0.01290 1.89963 A5 1.90697 -0.00416 -0.00411 -0.00928 -0.01327 1.89370 A6 1.82747 0.00368 0.00308 0.01286 0.01584 1.84331 A7 1.92763 0.00428 0.01344 -0.00678 0.00664 1.93427 A8 1.92404 -0.00201 -0.00355 -0.00409 -0.00767 1.91637 A9 1.90979 -0.00148 -0.00242 -0.00332 -0.00574 1.90405 A10 1.92414 -0.00131 -0.00437 0.00125 -0.00309 1.92105 A11 1.92301 -0.00198 -0.00419 -0.00473 -0.00884 1.91417 A12 1.85390 0.00236 0.00029 0.01850 0.01893 1.87283 A13 2.17816 -0.00079 -0.00515 0.00517 -0.00001 2.17815 A14 2.02739 -0.00114 0.00671 -0.01686 -0.01017 2.01722 A15 2.07748 0.00193 -0.00154 0.01143 0.00986 2.08734 A16 2.12519 0.00060 -0.00254 0.00718 0.00461 2.12980 A17 2.12618 0.00031 -0.00405 0.00760 0.00353 2.12971 A18 2.03178 -0.00091 0.00659 -0.01467 -0.00810 2.02368 A19 2.11359 0.00022 -0.00210 0.00429 0.00219 2.11578 A20 2.14025 0.00166 -0.00406 0.01515 0.01110 2.15134 A21 2.02935 -0.00188 0.00616 -0.01944 -0.01329 2.01607 A22 2.21209 0.00315 -0.00439 0.02040 0.01601 2.22810 A23 1.99465 -0.00105 0.00736 -0.01493 -0.00757 1.98708 A24 2.07645 -0.00209 -0.00297 -0.00547 -0.00844 2.06801 D1 3.13366 -0.00027 0.00084 -0.00635 -0.00553 3.12813 D2 -1.01888 -0.00041 0.00189 -0.01205 -0.01015 -1.02903 D3 1.01387 0.00042 -0.00108 0.00606 0.00498 1.01885 D4 -1.00832 0.00014 0.00118 -0.00546 -0.00436 -1.01269 D5 1.12232 0.00000 0.00223 -0.01117 -0.00899 1.11333 D6 -3.12812 0.00084 -0.00074 0.00694 0.00614 -3.12197 D7 0.99235 -0.00068 0.00045 -0.00623 -0.00573 0.98662 D8 3.12300 -0.00082 0.00150 -0.01193 -0.01036 3.11264 D9 -1.12744 0.00001 -0.00147 0.00618 0.00477 -1.12267 D10 -0.00302 0.00008 0.00019 0.00064 0.00085 -0.00218 D11 3.13723 0.00007 0.00026 0.00029 0.00056 3.13780 D12 -2.14383 -0.00010 -0.00040 0.00280 0.00238 -2.14146 D13 0.99642 -0.00011 -0.00033 0.00245 0.00209 0.99852 D14 2.14641 0.00005 0.00035 -0.00277 -0.00240 2.14401 D15 -0.99652 0.00004 0.00042 -0.00312 -0.00268 -0.99920 D16 1.68271 0.00037 -0.00425 0.02135 0.01712 1.69982 D17 -1.43999 0.00074 -0.00636 0.03792 0.03155 -1.40844 D18 -0.44788 0.00092 -0.00573 0.03020 0.02443 -0.42345 D19 2.71261 0.00129 -0.00783 0.04677 0.03886 2.75147 D20 -2.48854 0.00001 -0.00129 0.00967 0.00846 -2.48008 D21 0.67195 0.00038 -0.00339 0.02624 0.02289 0.69484 D22 -3.11881 0.00056 -0.00273 0.02340 0.02071 -3.09810 D23 0.03321 0.00017 -0.00350 0.01063 0.00716 0.04037 D24 0.00339 0.00014 -0.00055 0.00611 0.00553 0.00892 D25 -3.12778 -0.00024 -0.00133 -0.00667 -0.00802 -3.13580 D26 3.13955 0.00001 0.00011 0.00013 0.00025 3.13980 D27 -0.00065 0.00002 0.00004 0.00050 0.00054 -0.00011 D28 -0.00195 0.00002 0.00010 0.00070 0.00080 -0.00115 D29 3.14103 0.00003 0.00003 0.00107 0.00110 -3.14106 Item Value Threshold Converged? Maximum Force 0.024269 0.000450 NO RMS Force 0.004704 0.000300 NO Maximum Displacement 0.209232 0.001800 NO RMS Displacement 0.053614 0.001200 NO Predicted change in Energy=-1.750321D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.537069 1.306273 -0.184358 2 6 0 1.680334 0.283312 -0.026968 3 6 0 2.309793 0.386797 1.345479 4 6 0 2.012147 -0.387848 2.370281 5 6 0 0.092054 0.550983 -2.574730 6 6 0 -0.163242 1.313799 -1.527217 7 1 0 -0.199604 1.123447 0.595045 8 1 0 1.300168 -0.720554 -0.187620 9 1 0 3.026969 1.179400 1.469085 10 1 0 2.458595 -0.249920 3.336833 11 1 0 -0.474617 0.643414 -3.481831 12 1 0 -0.957460 2.037090 -1.599991 13 1 0 0.864170 -0.193580 -2.586159 14 1 0 1.305237 -1.194423 2.289164 15 1 0 0.925918 2.305396 0.008294 16 1 0 2.431666 0.470085 -0.788915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542166 0.000000 3 C 2.515629 1.513452 0.000000 4 C 3.401777 2.511446 1.318669 0.000000 5 C 2.546052 3.014195 4.507034 5.387141 0.000000 6 C 1.514517 2.590641 3.902258 4.776862 1.320738 7 H 1.087925 2.151022 2.720823 3.213614 3.234232 8 H 2.165724 1.085395 2.143819 2.675905 2.962201 9 H 2.991583 2.203309 1.076030 2.073231 5.035977 10 H 4.302649 3.493592 2.095959 1.073575 6.417830 11 H 3.512295 4.087733 5.578683 6.441639 1.073542 12 H 2.184428 3.536678 4.698319 5.519235 2.064003 13 H 2.850475 2.728188 4.229000 5.091355 1.072692 14 H 3.600260 2.772880 2.097601 1.075576 5.308080 15 H 1.089296 2.158520 2.717388 3.743320 3.231920 16 H 2.157360 1.086254 2.139492 3.300389 2.944395 6 7 8 9 10 6 C 0.000000 7 H 2.131092 0.000000 8 H 2.841598 2.502443 0.000000 9 H 4.378736 3.343329 3.055542 0.000000 10 H 5.742668 4.058271 3.739682 2.419605 0.000000 11 H 2.089710 4.114242 3.982724 6.087688 7.476360 12 H 1.076674 2.495451 3.833572 5.102012 6.424335 13 H 2.109295 3.603642 2.494150 4.796642 6.134102 14 H 4.797121 3.241466 2.521713 3.044984 1.822068 15 H 2.127752 1.734383 3.055294 2.795745 4.467428 16 H 2.826746 3.043980 1.749133 2.440507 4.188190 11 12 13 14 15 11 H 0.000000 12 H 2.390981 0.000000 13 H 1.815252 3.044134 0.000000 14 H 6.312678 5.539675 4.996499 0.000000 15 H 4.111527 2.491121 3.602760 4.194637 0.000000 16 H 3.965895 3.820932 2.475395 3.676139 2.504234 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.481110 0.780326 0.050969 2 6 0 -0.401505 -0.464741 0.272499 3 6 0 -1.851071 -0.070771 0.457115 4 6 0 -2.762529 -0.086875 -0.495709 5 6 0 2.581832 -0.648412 -0.116523 6 6 0 1.961739 0.517637 -0.129285 7 1 0 0.110583 1.315601 -0.820680 8 1 0 -0.303638 -1.139742 -0.571822 9 1 0 -2.117876 0.270658 1.442042 10 1 0 -3.770864 0.239557 -0.324636 11 1 0 3.643943 -0.715492 -0.257635 12 1 0 2.546127 1.408381 -0.285150 13 1 0 2.075554 -1.582423 0.031720 14 1 0 -2.540039 -0.425214 -1.492147 15 1 0 0.350671 1.461698 0.890780 16 1 0 -0.051919 -0.996001 1.153124 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3970517 1.5412284 1.4721071 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.2259238384 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) = -231.690264515 A.U. after 11 cycles Convg = 0.3961D-08 -V/T = 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001014819 0.002306238 0.001676099 2 6 0.001530399 -0.003558740 -0.002037738 3 6 -0.001050250 -0.000951984 0.001840350 4 6 0.000019585 0.000812603 -0.002563709 5 6 -0.000097643 0.002296957 0.004528209 6 6 0.001102821 -0.002754804 -0.003767859 7 1 0.000207333 -0.000821495 -0.001244140 8 1 -0.000957698 0.001086880 0.000975173 9 1 -0.000441643 0.000783151 0.000568680 10 1 0.000733665 0.000173968 -0.000532660 11 1 -0.000394176 0.000569424 0.000369794 12 1 -0.000211823 0.000181743 -0.000075151 13 1 0.000568405 0.000128410 0.001312458 14 1 0.000195313 0.000500260 -0.000705320 15 1 0.000143472 -0.000818701 -0.001062362 16 1 -0.000332940 0.000066092 0.000718175 ------------------------------------------------------------------- Cartesian Forces: Max 0.004528209 RMS 0.001465124 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006640578 RMS 0.001357629 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 DE= -1.33D-03 DEPred=-1.75D-03 R= 7.61D-01 SS= 1.41D+00 RLast= 1.18D-01 DXNew= 1.4270D+00 3.5471D-01 Trust test= 7.61D-01 RLast= 1.18D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02014 0.02149 0.02153 0.02153 0.02153 Eigenvalues --- 0.02154 0.02155 0.02157 0.02177 0.05074 Eigenvalues --- 0.05564 0.06375 0.06618 0.09758 0.10540 Eigenvalues --- 0.12989 0.13492 0.15777 0.16000 0.16000 Eigenvalues --- 0.16001 0.16016 0.16109 0.21726 0.22001 Eigenvalues --- 0.22646 0.25960 0.33714 0.33743 0.35358 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37231 Eigenvalues --- 0.37236 0.37262 0.40459 0.46438 0.46500 Eigenvalues --- 0.47122 0.67427 RFO step: Lambda=-2.41977277D-04 EMin= 2.01400431D-02 Quartic linear search produced a step of -0.17640. Iteration 1 RMS(Cart)= 0.02062791 RMS(Int)= 0.00014063 Iteration 2 RMS(Cart)= 0.00018648 RMS(Int)= 0.00001556 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001556 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91427 0.00032 -0.00453 0.00775 0.00322 2.91750 R2 2.86202 -0.00254 -0.00453 0.00275 -0.00178 2.86024 R3 2.05588 -0.00089 0.00067 -0.00283 -0.00216 2.05372 R4 2.05847 -0.00089 0.00062 -0.00273 -0.00211 2.05636 R5 2.86001 -0.00140 -0.00288 0.00213 -0.00075 2.85926 R6 2.05110 -0.00081 0.00083 -0.00296 -0.00214 2.04896 R7 2.05272 -0.00072 0.00090 -0.00282 -0.00192 2.05081 R8 2.49192 -0.00404 -0.00505 0.00044 -0.00461 2.48731 R9 2.03340 0.00035 -0.00094 0.00222 0.00128 2.03468 R10 2.02876 -0.00015 -0.00029 0.00011 -0.00019 2.02857 R11 2.03254 -0.00045 -0.00001 -0.00103 -0.00103 2.03151 R12 2.49583 -0.00664 -0.00679 -0.00128 -0.00807 2.48777 R13 2.02870 -0.00006 -0.00028 0.00029 0.00001 2.02871 R14 2.02709 0.00031 0.00064 -0.00044 0.00019 2.02729 R15 2.03462 0.00028 -0.00088 0.00190 0.00102 2.03564 A1 2.02259 -0.00321 -0.00797 -0.00134 -0.00937 2.01322 A2 1.89378 0.00086 0.00318 -0.00200 0.00116 1.89494 A3 1.90258 0.00090 0.00337 -0.00210 0.00124 1.90382 A4 1.89963 0.00078 0.00228 -0.00259 -0.00035 1.89928 A5 1.89370 0.00073 0.00234 -0.00318 -0.00088 1.89282 A6 1.84331 0.00024 -0.00279 0.01269 0.00993 1.85324 A7 1.93427 -0.00046 -0.00117 -0.00082 -0.00200 1.93227 A8 1.91637 -0.00023 0.00135 -0.00402 -0.00267 1.91370 A9 1.90405 -0.00005 0.00101 -0.00257 -0.00156 1.90249 A10 1.92105 0.00024 0.00055 0.00004 0.00057 1.92163 A11 1.91417 0.00004 0.00156 -0.00281 -0.00126 1.91291 A12 1.87283 0.00049 -0.00334 0.01049 0.00715 1.87999 A13 2.17815 -0.00154 0.00000 -0.00552 -0.00552 2.17263 A14 2.01722 0.00104 0.00179 0.00202 0.00382 2.02103 A15 2.08734 0.00050 -0.00174 0.00360 0.00186 2.08920 A16 2.12980 -0.00044 -0.00081 -0.00109 -0.00195 2.12784 A17 2.12971 -0.00055 -0.00062 -0.00221 -0.00288 2.12682 A18 2.02368 0.00100 0.00143 0.00335 0.00473 2.02841 A19 2.11578 -0.00011 -0.00039 -0.00012 -0.00051 2.11527 A20 2.15134 -0.00137 -0.00196 -0.00423 -0.00619 2.14515 A21 2.01607 0.00148 0.00234 0.00435 0.00669 2.02276 A22 2.22810 -0.00396 -0.00282 -0.00984 -0.01266 2.21544 A23 1.98708 0.00204 0.00134 0.00569 0.00702 1.99410 A24 2.06801 0.00193 0.00149 0.00415 0.00564 2.07365 D1 3.12813 -0.00014 0.00097 -0.00453 -0.00355 3.12458 D2 -1.02903 -0.00029 0.00179 -0.00772 -0.00593 -1.03496 D3 1.01885 0.00014 -0.00088 0.00114 0.00027 1.01911 D4 -1.01269 -0.00072 0.00077 -0.01049 -0.00971 -1.02239 D5 1.11333 -0.00087 0.00159 -0.01368 -0.01208 1.10125 D6 -3.12197 -0.00044 -0.00108 -0.00482 -0.00589 -3.12786 D7 0.98662 0.00050 0.00101 0.00233 0.00332 0.98994 D8 3.11264 0.00034 0.00183 -0.00087 0.00095 3.11358 D9 -1.12267 0.00077 -0.00084 0.00800 0.00714 -1.11553 D10 -0.00218 -0.00001 -0.00015 0.00012 -0.00003 -0.00221 D11 3.13780 0.00000 -0.00010 0.00025 0.00015 3.13795 D12 -2.14146 0.00054 -0.00042 0.00578 0.00535 -2.13610 D13 0.99852 0.00054 -0.00037 0.00592 0.00554 1.00405 D14 2.14401 -0.00054 0.00042 -0.00614 -0.00571 2.13830 D15 -0.99920 -0.00053 0.00047 -0.00601 -0.00553 -1.00473 D16 1.69982 0.00060 -0.00302 0.02600 0.02298 1.72280 D17 -1.40844 0.00046 -0.00557 0.02243 0.01686 -1.39158 D18 -0.42345 0.00102 -0.00431 0.03159 0.02728 -0.39618 D19 2.75147 0.00088 -0.00685 0.02801 0.02116 2.77263 D20 -2.48008 0.00026 -0.00149 0.02045 0.01895 -2.46113 D21 0.69484 0.00012 -0.00404 0.01687 0.01284 0.70768 D22 -3.09810 -0.00057 -0.00365 -0.01858 -0.02223 -3.12033 D23 0.04037 -0.00007 -0.00126 -0.00137 -0.00264 0.03773 D24 0.00892 -0.00041 -0.00098 -0.01490 -0.01587 -0.00695 D25 -3.13580 0.00009 0.00141 0.00230 0.00373 -3.13207 D26 3.13980 0.00001 -0.00004 0.00030 0.00025 3.14005 D27 -0.00011 0.00000 -0.00010 0.00016 0.00006 -0.00005 D28 -0.00115 -0.00001 -0.00014 -0.00031 -0.00045 -0.00160 D29 -3.14106 -0.00002 -0.00019 -0.00045 -0.00064 3.14149 Item Value Threshold Converged? Maximum Force 0.006641 0.000450 NO RMS Force 0.001358 0.000300 NO Maximum Displacement 0.084437 0.001800 NO RMS Displacement 0.020671 0.001200 NO Predicted change in Energy=-1.911659D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.530564 1.318505 -0.182677 2 6 0 1.667835 0.286023 -0.027322 3 6 0 2.302520 0.391052 1.342162 4 6 0 2.016414 -0.395039 2.358360 5 6 0 0.103533 0.544333 -2.556918 6 6 0 -0.163969 1.320102 -1.527493 7 1 0 -0.208607 1.138676 0.593458 8 1 0 1.276402 -0.713377 -0.180969 9 1 0 3.014786 1.188543 1.468585 10 1 0 2.478682 -0.271351 3.319276 11 1 0 -0.451869 0.623735 -3.472195 12 1 0 -0.956417 2.044455 -1.615391 13 1 0 0.877537 -0.198342 -2.541477 14 1 0 1.317354 -1.206789 2.268553 15 1 0 0.927193 2.314989 0.001283 16 1 0 2.417240 0.468153 -0.790845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543872 0.000000 3 C 2.514982 1.513057 0.000000 4 C 3.406003 2.505360 1.316227 0.000000 5 C 2.533519 2.985402 4.479048 5.357378 0.000000 6 C 1.513575 2.583668 3.896361 4.774478 1.316469 7 H 1.086783 2.152538 2.724934 3.227675 3.221109 8 H 2.164445 1.084264 2.143037 2.664048 2.933018 9 H 2.985786 2.206027 1.076707 2.072722 5.009499 10 H 4.311204 3.488245 2.092556 1.073475 6.390331 11 H 3.502686 4.058861 5.551472 6.412932 1.073549 12 H 2.188787 3.535640 4.701227 5.529879 2.064057 13 H 2.825802 2.679582 4.178590 5.034296 1.072794 14 H 3.606199 2.760863 2.093286 1.075030 5.274937 15 H 1.088181 2.160109 2.718643 3.753195 3.218389 16 H 2.156968 1.085240 2.137481 3.289872 2.911710 6 7 8 9 10 6 C 0.000000 7 H 2.129164 0.000000 8 H 2.832460 2.497016 0.000000 9 H 4.370158 3.340449 3.059462 0.000000 10 H 5.745215 4.079189 3.727275 2.417386 0.000000 11 H 2.085588 4.105347 3.950564 6.062014 7.450731 12 H 1.077213 2.501733 3.827360 5.100387 6.443121 13 H 2.102040 3.577030 2.448745 4.750988 6.075971 14 H 4.794732 3.261243 2.499057 3.042834 1.824211 15 H 2.125462 1.739088 3.053877 2.789248 4.483900 16 H 2.816222 3.043184 1.751991 2.445618 4.176570 11 12 13 14 15 11 H 0.000000 12 H 2.391806 0.000000 13 H 1.819167 3.041572 0.000000 14 H 6.279900 5.552084 4.934247 0.000000 15 H 4.102097 2.496960 3.575602 4.206621 0.000000 16 H 3.930093 3.813943 2.424791 3.657197 2.501701 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.487262 0.791282 0.035117 2 6 0 -0.396641 -0.451509 0.275378 3 6 0 -1.844428 -0.051354 0.457395 4 6 0 -2.756811 -0.103849 -0.489840 5 6 0 2.557194 -0.663087 -0.102409 6 6 0 1.964710 0.511975 -0.138220 7 1 0 0.122594 1.310002 -0.847517 8 1 0 -0.301102 -1.134137 -0.561593 9 1 0 -2.108797 0.320178 1.432777 10 1 0 -3.769618 0.208891 -0.320233 11 1 0 3.618009 -0.755352 -0.239029 12 1 0 2.564186 1.390667 -0.308267 13 1 0 2.024543 -1.579621 0.062324 14 1 0 -2.533125 -0.476477 -1.473100 15 1 0 0.362630 1.482511 0.866266 16 1 0 -0.047043 -0.967413 1.163843 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3619323 1.5532987 1.4813237 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.6367443359 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) = -231.690501027 A.U. after 11 cycles Convg = 0.1390D-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 -0.000406862 0.001256573 0.000283563 2 6 0.000631075 -0.000553524 -0.000227704 3 6 -0.000368083 0.000161926 -0.000560951 4 6 0.001148770 -0.001121076 -0.000411716 5 6 0.000121593 -0.000138789 -0.000116700 6 6 0.000113311 0.000029904 0.000085130 7 1 0.000194266 -0.000325111 -0.000294456 8 1 -0.000563378 0.000414692 0.000700537 9 1 -0.000746225 0.000349078 0.000199101 10 1 -0.000289882 0.000373384 0.000022159 11 1 -0.000010562 0.000054700 0.000090844 12 1 0.000173793 -0.000142221 0.000084443 13 1 0.000028182 0.000068719 0.000253046 14 1 -0.000123204 0.000251837 -0.000121018 15 1 0.000106403 -0.000362260 -0.000102048 16 1 -0.000009197 -0.000317833 0.000115770 ------------------------------------------------------------------- Cartesian Forces: Max 0.001256573 RMS 0.000421410 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000947412 RMS 0.000295343 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 Update second derivatives using D2CorX and points 2 3 4 5 DE= -2.37D-04 DEPred=-1.91D-04 R= 1.24D+00 SS= 1.41D+00 RLast= 6.77D-02 DXNew= 1.4270D+00 2.0325D-01 Trust test= 1.24D+00 RLast= 6.77D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01300 0.02148 0.02153 0.02153 0.02153 Eigenvalues --- 0.02154 0.02155 0.02157 0.02459 0.05139 Eigenvalues --- 0.05593 0.06368 0.06634 0.09750 0.10454 Eigenvalues --- 0.13001 0.13433 0.15645 0.15928 0.16000 Eigenvalues --- 0.16004 0.16018 0.16053 0.21789 0.22006 Eigenvalues --- 0.23349 0.24663 0.33717 0.34205 0.35730 Eigenvalues --- 0.37150 0.37230 0.37230 0.37230 0.37234 Eigenvalues --- 0.37245 0.37264 0.39707 0.46093 0.46469 Eigenvalues --- 0.47086 0.68182 RFO step: Lambda=-1.55991047D-04 EMin= 1.29967553D-02 Quartic linear search produced a step of 0.32652. Iteration 1 RMS(Cart)= 0.02046468 RMS(Int)= 0.00020236 Iteration 2 RMS(Cart)= 0.00024923 RMS(Int)= 0.00002852 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00002852 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91750 0.00003 0.00105 0.00393 0.00498 2.92248 R2 2.86024 -0.00055 -0.00058 0.00149 0.00091 2.86115 R3 2.05372 -0.00029 -0.00071 -0.00127 -0.00198 2.05174 R4 2.05636 -0.00031 -0.00069 -0.00131 -0.00200 2.05436 R5 2.85926 -0.00095 -0.00024 -0.00033 -0.00058 2.85869 R6 2.04896 -0.00028 -0.00070 -0.00134 -0.00204 2.04692 R7 2.05081 -0.00014 -0.00063 -0.00082 -0.00144 2.04936 R8 2.48731 -0.00026 -0.00151 -0.00001 -0.00152 2.48579 R9 2.03468 -0.00021 0.00042 -0.00070 -0.00028 2.03440 R10 2.02857 -0.00006 -0.00006 -0.00009 -0.00015 2.02842 R11 2.03151 -0.00010 -0.00034 -0.00040 -0.00074 2.03078 R12 2.48777 -0.00014 -0.00263 0.00084 -0.00179 2.48598 R13 2.02871 -0.00007 0.00000 -0.00010 -0.00010 2.02861 R14 2.02729 -0.00002 0.00006 -0.00033 -0.00027 2.02702 R15 2.03564 -0.00023 0.00033 -0.00083 -0.00050 2.03514 A1 2.01322 -0.00085 -0.00306 -0.00419 -0.00727 2.00596 A2 1.89494 0.00009 0.00038 -0.00164 -0.00127 1.89367 A3 1.90382 0.00012 0.00040 -0.00111 -0.00072 1.90310 A4 1.89928 0.00032 -0.00012 0.00126 0.00113 1.90041 A5 1.89282 0.00032 -0.00029 0.00126 0.00095 1.89377 A6 1.85324 0.00007 0.00324 0.00523 0.00847 1.86170 A7 1.93227 -0.00006 -0.00065 -0.00184 -0.00250 1.92977 A8 1.91370 0.00002 -0.00087 -0.00055 -0.00143 1.91227 A9 1.90249 -0.00008 -0.00051 -0.00102 -0.00154 1.90096 A10 1.92163 -0.00011 0.00019 -0.00180 -0.00162 1.92000 A11 1.91291 0.00004 -0.00041 -0.00010 -0.00052 1.91239 A12 1.87999 0.00020 0.00234 0.00552 0.00785 1.88784 A13 2.17263 -0.00017 -0.00180 -0.00091 -0.00272 2.16992 A14 2.02103 0.00006 0.00125 -0.00045 0.00079 2.02182 A15 2.08920 0.00011 0.00061 0.00129 0.00190 2.09110 A16 2.12784 -0.00004 -0.00064 0.00016 -0.00061 2.12724 A17 2.12682 -0.00017 -0.00094 -0.00120 -0.00227 2.12455 A18 2.02841 0.00022 0.00155 0.00151 0.00292 2.03133 A19 2.11527 0.00007 -0.00017 0.00079 0.00063 2.11590 A20 2.14515 -0.00030 -0.00202 -0.00198 -0.00400 2.14115 A21 2.02276 0.00023 0.00219 0.00119 0.00338 2.02614 A22 2.21544 -0.00057 -0.00413 -0.00244 -0.00657 2.20887 A23 1.99410 0.00022 0.00229 0.00054 0.00284 1.99694 A24 2.07365 0.00035 0.00184 0.00189 0.00374 2.07738 D1 3.12458 -0.00002 -0.00116 -0.00341 -0.00457 3.12001 D2 -1.03496 -0.00018 -0.00194 -0.00723 -0.00916 -1.04412 D3 1.01911 0.00002 0.00009 -0.00147 -0.00139 1.01772 D4 -1.02239 -0.00012 -0.00317 -0.00594 -0.00911 -1.03150 D5 1.10125 -0.00029 -0.00394 -0.00976 -0.01370 1.08755 D6 -3.12786 -0.00008 -0.00192 -0.00401 -0.00593 -3.13379 D7 0.98994 0.00008 0.00108 -0.00122 -0.00014 0.98980 D8 3.11358 -0.00009 0.00031 -0.00504 -0.00473 3.10885 D9 -1.11553 0.00012 0.00233 0.00071 0.00303 -1.11249 D10 -0.00221 -0.00001 -0.00001 -0.00002 -0.00003 -0.00224 D11 3.13795 -0.00001 0.00005 -0.00023 -0.00018 3.13776 D12 -2.13610 0.00022 0.00175 0.00408 0.00583 -2.13027 D13 1.00405 0.00022 0.00181 0.00387 0.00568 1.00973 D14 2.13830 -0.00020 -0.00186 -0.00343 -0.00530 2.13301 D15 -1.00473 -0.00021 -0.00180 -0.00364 -0.00545 -1.01017 D16 1.72280 0.00051 0.00750 0.03394 0.04145 1.76425 D17 -1.39158 0.00056 0.00551 0.03715 0.04265 -1.34893 D18 -0.39618 0.00060 0.00891 0.03705 0.04595 -0.35023 D19 2.77263 0.00065 0.00691 0.04025 0.04716 2.81978 D20 -2.46113 0.00040 0.00619 0.03144 0.03763 -2.42349 D21 0.70768 0.00045 0.00419 0.03465 0.03884 0.74652 D22 -3.12033 0.00041 -0.00726 0.02602 0.01876 -3.10157 D23 0.03773 -0.00016 -0.00086 -0.00983 -0.01069 0.02704 D24 -0.00695 0.00036 -0.00518 0.02267 0.01749 0.01054 D25 -3.13207 -0.00021 0.00122 -0.01318 -0.01196 3.13915 D26 3.14005 0.00000 0.00008 -0.00017 -0.00008 3.13997 D27 -0.00005 0.00000 0.00002 0.00005 0.00007 0.00003 D28 -0.00160 0.00002 -0.00015 0.00099 0.00085 -0.00075 D29 3.14149 0.00002 -0.00021 0.00122 0.00101 -3.14069 Item Value Threshold Converged? Maximum Force 0.000947 0.000450 NO RMS Force 0.000295 0.000300 YES Maximum Displacement 0.060407 0.001800 NO RMS Displacement 0.020484 0.001200 NO Predicted change in Energy=-9.712099D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.527402 1.330555 -0.182470 2 6 0 1.656170 0.285098 -0.025645 3 6 0 2.295007 0.393732 1.341288 4 6 0 2.034154 -0.411617 2.348119 5 6 0 0.109464 0.539807 -2.548012 6 6 0 -0.162088 1.328070 -1.530416 7 1 0 -0.213652 1.156167 0.591641 8 1 0 1.251593 -0.709606 -0.167665 9 1 0 2.984751 1.209682 1.473409 10 1 0 2.483914 -0.276590 3.313345 11 1 0 -0.437540 0.611277 -3.468921 12 1 0 -0.949008 2.056634 -1.629265 13 1 0 0.879534 -0.206102 -2.513428 14 1 0 1.349320 -1.234085 2.251162 15 1 0 0.935635 2.322462 -0.005552 16 1 0 2.404541 0.458185 -0.791199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.546509 0.000000 3 C 2.514737 1.512752 0.000000 4 C 3.421892 2.502607 1.315424 0.000000 5 C 2.528980 2.969766 4.463696 5.346189 0.000000 6 C 1.514055 2.580347 3.893197 4.784666 1.315522 7 H 1.085735 2.153146 2.727022 3.255118 3.215855 8 H 2.164930 1.083184 2.140795 2.651484 2.920880 9 H 2.965655 2.206161 1.076558 2.073008 4.988771 10 H 4.316431 3.485615 2.091418 1.073396 6.376521 11 H 3.499891 4.043039 5.536447 6.402620 1.073497 12 H 2.190935 3.535094 4.702453 5.550775 2.065241 13 H 2.814014 2.652075 4.149963 5.001002 1.072653 14 H 3.629806 2.754256 2.090929 1.074640 5.264599 15 H 1.087122 2.161117 2.716959 3.771167 3.213179 16 H 2.157598 1.084477 2.136270 3.278575 2.891441 6 7 8 9 10 6 C 0.000000 7 H 2.129633 0.000000 8 H 2.829789 2.490903 0.000000 9 H 4.351963 3.318157 3.062781 0.000000 10 H 5.747894 4.091128 3.718004 2.417686 0.000000 11 H 2.085058 4.103072 3.936520 6.041258 7.437899 12 H 1.076949 2.506793 3.825049 5.081179 6.454323 13 H 2.098802 3.562623 2.427868 4.725596 6.044029 14 H 4.811375 3.303059 2.476965 3.041633 1.825468 15 H 2.125800 1.742913 3.052793 2.761247 4.490803 16 H 2.809044 3.042098 1.755511 2.455574 4.170548 11 12 13 14 15 11 H 0.000000 12 H 2.394784 0.000000 13 H 1.820923 3.040606 0.000000 14 H 6.270373 5.582908 4.896811 0.000000 15 H 4.099841 2.501797 3.561773 4.232366 0.000000 16 H 3.907820 3.808370 2.394368 3.637750 2.500091 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.493965 0.801544 0.011979 2 6 0 -0.394472 -0.435599 0.280018 3 6 0 -1.839587 -0.024152 0.455441 4 6 0 -2.760793 -0.134820 -0.477015 5 6 0 2.543129 -0.677554 -0.082565 6 6 0 1.969700 0.504476 -0.150259 7 1 0 0.134330 1.296070 -0.885199 8 1 0 -0.304918 -1.132046 -0.544742 9 1 0 -2.092235 0.407304 1.408852 10 1 0 -3.767722 0.203239 -0.322133 11 1 0 3.602688 -0.790474 -0.212870 12 1 0 2.580017 1.371218 -0.340237 13 1 0 1.991941 -1.578896 0.102800 14 1 0 -2.542040 -0.558474 -1.440092 15 1 0 0.372148 1.509191 0.828210 16 1 0 -0.045858 -0.930502 1.179812 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3461024 1.5580421 1.4828764 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.7719307281 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) = -231.690616135 A.U. after 10 cycles Convg = 0.8828D-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 0.000755221 -0.000742011 -0.001133469 2 6 0.000168447 0.001601961 0.001291048 3 6 -0.000307684 0.000092099 -0.001545693 4 6 -0.000509216 0.000237457 0.001038947 5 6 -0.000097903 -0.000531037 -0.001064136 6 6 0.000158010 0.000592996 0.001344856 7 1 -0.000105009 0.000200586 0.000324535 8 1 -0.000330718 -0.000184038 0.000078851 9 1 -0.000602944 0.000369443 0.000157986 10 1 0.000407450 -0.000489313 -0.000133998 11 1 0.000111633 -0.000092371 -0.000001875 12 1 0.000085851 -0.000077895 -0.000022473 13 1 -0.000133845 -0.000024242 -0.000352705 14 1 0.000295376 -0.000431676 0.000015638 15 1 -0.000080821 0.000201838 0.000435388 16 1 0.000186152 -0.000723797 -0.000432898 ------------------------------------------------------------------- Cartesian Forces: Max 0.001601961 RMS 0.000592535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001460697 RMS 0.000412089 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 2 3 4 5 6 DE= -1.15D-04 DEPred=-9.71D-05 R= 1.19D+00 SS= 1.41D+00 RLast= 1.12D-01 DXNew= 1.4270D+00 3.3745D-01 Trust test= 1.19D+00 RLast= 1.12D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00455 0.02153 0.02153 0.02153 0.02155 Eigenvalues --- 0.02156 0.02157 0.02172 0.03399 0.05192 Eigenvalues --- 0.05622 0.06636 0.07312 0.09751 0.10409 Eigenvalues --- 0.12990 0.13388 0.15727 0.15993 0.16003 Eigenvalues --- 0.16021 0.16030 0.16209 0.21831 0.22014 Eigenvalues --- 0.24076 0.28880 0.33720 0.34334 0.37044 Eigenvalues --- 0.37219 0.37230 0.37230 0.37230 0.37235 Eigenvalues --- 0.37264 0.39802 0.40200 0.46054 0.46548 Eigenvalues --- 0.47623 0.69130 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-2.99779872D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.26858 -0.26858 Iteration 1 RMS(Cart)= 0.04098328 RMS(Int)= 0.00080518 Iteration 2 RMS(Cart)= 0.00111239 RMS(Int)= 0.00004304 Iteration 3 RMS(Cart)= 0.00000055 RMS(Int)= 0.00004304 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92248 -0.00078 0.00134 0.00572 0.00706 2.92953 R2 2.86115 0.00003 0.00024 0.00234 0.00258 2.86373 R3 2.05174 0.00027 -0.00053 -0.00167 -0.00220 2.04955 R4 2.05436 0.00022 -0.00054 -0.00179 -0.00233 2.05203 R5 2.85869 -0.00074 -0.00015 -0.00087 -0.00103 2.85766 R6 2.04692 0.00028 -0.00055 -0.00168 -0.00223 2.04470 R7 2.04936 0.00032 -0.00039 -0.00107 -0.00146 2.04791 R8 2.48579 0.00108 -0.00041 0.00075 0.00034 2.48613 R9 2.03440 -0.00009 -0.00008 0.00012 0.00005 2.03445 R10 2.02842 -0.00001 -0.00004 -0.00010 -0.00014 2.02828 R11 2.03078 0.00014 -0.00020 -0.00044 -0.00063 2.03014 R12 2.48598 0.00146 -0.00048 0.00043 -0.00005 2.48593 R13 2.02861 -0.00006 -0.00003 -0.00015 -0.00017 2.02844 R14 2.02702 -0.00009 -0.00007 -0.00048 -0.00055 2.02647 R15 2.03514 -0.00011 -0.00013 -0.00022 -0.00035 2.03479 A1 2.00596 0.00086 -0.00195 -0.00215 -0.00412 2.00184 A2 1.89367 -0.00021 -0.00034 -0.00223 -0.00258 1.89109 A3 1.90310 -0.00025 -0.00019 -0.00200 -0.00220 1.90090 A4 1.90041 -0.00020 0.00030 0.00001 0.00029 1.90070 A5 1.89377 -0.00016 0.00026 0.00012 0.00036 1.89413 A6 1.86170 -0.00010 0.00227 0.00702 0.00929 1.87099 A7 1.92977 -0.00008 -0.00067 -0.00348 -0.00417 1.92561 A8 1.91227 0.00012 -0.00038 -0.00153 -0.00193 1.91034 A9 1.90096 0.00004 -0.00041 -0.00121 -0.00163 1.89933 A10 1.92000 -0.00005 -0.00044 -0.00153 -0.00198 1.91802 A11 1.91239 0.00014 -0.00014 0.00084 0.00070 1.91309 A12 1.88784 -0.00018 0.00211 0.00715 0.00927 1.89711 A13 2.16992 0.00061 -0.00073 -0.00055 -0.00129 2.16863 A14 2.02182 -0.00035 0.00021 -0.00108 -0.00087 2.02095 A15 2.09110 -0.00025 0.00051 0.00177 0.00228 2.09338 A16 2.12724 0.00008 -0.00016 -0.00003 -0.00039 2.12684 A17 2.12455 0.00013 -0.00061 -0.00117 -0.00198 2.12257 A18 2.03133 -0.00021 0.00078 0.00165 0.00223 2.03356 A19 2.11590 -0.00007 0.00017 0.00001 0.00017 2.11607 A20 2.14115 0.00041 -0.00108 -0.00147 -0.00255 2.13860 A21 2.02614 -0.00034 0.00091 0.00147 0.00238 2.02851 A22 2.20887 0.00122 -0.00177 -0.00227 -0.00404 2.20483 A23 1.99694 -0.00058 0.00076 0.00087 0.00163 1.99857 A24 2.07738 -0.00064 0.00100 0.00140 0.00241 2.07979 D1 3.12001 0.00004 -0.00123 -0.00618 -0.00741 3.11260 D2 -1.04412 0.00001 -0.00246 -0.01135 -0.01380 -1.05792 D3 1.01772 -0.00012 -0.00037 -0.00430 -0.00468 1.01305 D4 -1.03150 0.00020 -0.00245 -0.00934 -0.01178 -1.04328 D5 1.08755 0.00017 -0.00368 -0.01451 -0.01818 1.06938 D6 -3.13379 0.00005 -0.00159 -0.00746 -0.00905 3.14034 D7 0.98980 -0.00016 -0.00004 -0.00331 -0.00335 0.98645 D8 3.10885 -0.00019 -0.00127 -0.00847 -0.00974 3.09911 D9 -1.11249 -0.00032 0.00082 -0.00142 -0.00062 -1.11311 D10 -0.00224 0.00001 -0.00001 0.00055 0.00055 -0.00170 D11 3.13776 0.00001 -0.00005 0.00037 0.00032 3.13808 D12 -2.13027 -0.00015 0.00157 0.00494 0.00651 -2.12376 D13 1.00973 -0.00015 0.00153 0.00476 0.00628 1.01602 D14 2.13301 0.00016 -0.00142 -0.00344 -0.00487 2.12814 D15 -1.01017 0.00016 -0.00146 -0.00363 -0.00509 -1.01527 D16 1.76425 0.00049 0.01113 0.07111 0.08224 1.84649 D17 -1.34893 0.00041 0.01146 0.06554 0.07700 -1.27193 D18 -0.35023 0.00041 0.01234 0.07630 0.08864 -0.26158 D19 2.81978 0.00034 0.01267 0.07073 0.08340 2.90318 D20 -2.42349 0.00058 0.01011 0.06796 0.07806 -2.34543 D21 0.74652 0.00050 0.01043 0.06239 0.07282 0.81934 D22 -3.10157 -0.00059 0.00504 -0.02991 -0.02487 -3.12645 D23 0.02704 0.00037 -0.00287 0.01375 0.01087 0.03790 D24 0.01054 -0.00051 0.00470 -0.02418 -0.01948 -0.00894 D25 3.13915 0.00045 -0.00321 0.01948 0.01627 -3.12777 D26 3.13997 0.00001 -0.00002 0.00064 0.00062 3.14059 D27 0.00003 0.00001 0.00002 0.00084 0.00086 0.00089 D28 -0.00075 -0.00001 0.00023 -0.00040 -0.00018 -0.00093 D29 -3.14069 -0.00001 0.00027 -0.00021 0.00006 -3.14063 Item Value Threshold Converged? Maximum Force 0.001461 0.000450 NO RMS Force 0.000412 0.000300 NO Maximum Displacement 0.147486 0.001800 NO RMS Displacement 0.041002 0.001200 NO Predicted change in Energy=-1.124349D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.523405 1.350066 -0.188400 2 6 0 1.634055 0.282626 -0.014386 3 6 0 2.270547 0.404637 1.351911 4 6 0 2.057909 -0.431415 2.345197 5 6 0 0.113442 0.533346 -2.545060 6 6 0 -0.155796 1.342079 -1.543067 7 1 0 -0.224901 1.192778 0.580753 8 1 0 1.207373 -0.704356 -0.134994 9 1 0 2.917699 1.253338 1.493097 10 1 0 2.520223 -0.300267 3.304927 11 1 0 -0.421907 0.599345 -3.473092 12 1 0 -0.928978 2.082390 -1.659473 13 1 0 0.871057 -0.223423 -2.487811 14 1 0 1.427366 -1.293604 2.230396 15 1 0 0.951908 2.334042 -0.023083 16 1 0 2.385795 0.432088 -0.780523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550242 0.000000 3 C 2.513742 1.512209 0.000000 4 C 3.456514 2.501428 1.315605 0.000000 5 C 2.527637 2.963011 4.456013 5.350358 0.000000 6 C 1.515421 2.581254 3.891894 4.812938 1.315496 7 H 1.084573 2.153668 2.728207 3.310965 3.212481 8 H 2.165944 1.082006 2.138011 2.636144 2.921816 9 H 2.927359 2.205114 1.076584 2.074538 4.968799 10 H 4.349048 3.484667 2.091292 1.073321 6.380428 11 H 3.499486 4.036080 5.528822 6.408154 1.073405 12 H 2.193119 3.537598 4.703217 5.592682 2.066505 13 H 2.807850 2.637439 4.134791 4.980948 1.072361 14 H 3.695499 2.750686 2.089668 1.074306 5.279122 15 H 1.085889 2.161876 2.711461 3.805226 3.210281 16 H 2.159117 1.083705 2.135722 3.259336 2.878790 6 7 8 9 10 6 C 0.000000 7 H 2.130183 0.000000 8 H 2.833513 2.482503 0.000000 9 H 4.321174 3.272916 3.067321 0.000000 10 H 5.775935 4.145602 3.704042 2.419587 0.000000 11 H 2.085058 4.101785 3.936634 6.020275 7.443587 12 H 1.076764 2.511125 3.828053 5.042118 6.497639 13 H 2.097085 3.552863 2.424903 4.713512 6.023410 14 H 4.867469 3.410778 2.447587 3.041647 1.826383 15 H 2.126347 1.746992 3.051172 2.707593 4.524914 16 H 2.805217 3.040963 1.759799 2.475221 4.152748 11 12 13 14 15 11 H 0.000000 12 H 2.397031 0.000000 13 H 1.821945 3.040238 0.000000 14 H 6.287515 5.663990 4.869933 0.000000 15 H 4.098672 2.505760 3.552753 4.296981 0.000000 16 H 3.893725 3.805755 2.374649 3.600310 2.499435 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.507381 0.811990 -0.028189 2 6 0 -0.396281 -0.408167 0.284643 3 6 0 -1.834787 0.030383 0.443231 4 6 0 -2.776281 -0.181121 -0.451012 5 6 0 2.533660 -0.698894 -0.047565 6 6 0 1.981367 0.488968 -0.167924 7 1 0 0.158856 1.268025 -0.948440 8 1 0 -0.317703 -1.129915 -0.517630 9 1 0 -2.064194 0.565700 1.348681 10 1 0 -3.783543 0.159456 -0.304561 11 1 0 3.591953 -0.835217 -0.164311 12 1 0 2.605766 1.338009 -0.388546 13 1 0 1.963476 -1.580583 0.170318 14 1 0 -2.580221 -0.722771 -1.357825 15 1 0 0.388952 1.549075 0.760375 16 1 0 -0.053693 -0.870732 1.202839 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3868709 1.5559841 1.4755316 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.6959742469 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) = -231.690734475 A.U. after 12 cycles Convg = 0.5241D-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 0.001933449 -0.003286206 -0.003000128 2 6 -0.001636029 0.004570459 0.002888455 3 6 -0.000620722 -0.000433273 -0.001558507 4 6 0.001980058 -0.000733877 0.000024938 5 6 -0.000379517 -0.000132361 -0.001014603 6 6 0.000573981 0.000456893 0.002016867 7 1 -0.000483088 0.000844379 0.000996309 8 1 -0.000007852 -0.000920023 -0.000703290 9 1 -0.000506360 0.000279443 0.000238314 10 1 -0.000573353 0.000062480 0.000297180 11 1 0.000141034 -0.000216417 -0.000079567 12 1 0.000023362 -0.000042684 -0.000094466 13 1 -0.000149884 -0.000233433 -0.000690486 14 1 -0.000535330 -0.000045167 0.000549439 15 1 -0.000312820 0.000942912 0.000960943 16 1 0.000553068 -0.001113126 -0.000831400 ------------------------------------------------------------------- Cartesian Forces: Max 0.004570459 RMS 0.001276169 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002224362 RMS 0.000673520 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 3 4 5 6 7 DE= -1.18D-04 DEPred=-1.12D-04 R= 1.05D+00 SS= 1.41D+00 RLast= 2.04D-01 DXNew= 1.4270D+00 6.1260D-01 Trust test= 1.05D+00 RLast= 2.04D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00277 0.02153 0.02153 0.02155 0.02155 Eigenvalues --- 0.02156 0.02158 0.02210 0.04332 0.05232 Eigenvalues --- 0.05679 0.06666 0.07999 0.09817 0.10517 Eigenvalues --- 0.12972 0.13357 0.15706 0.16000 0.16003 Eigenvalues --- 0.16026 0.16034 0.16377 0.21915 0.22068 Eigenvalues --- 0.24059 0.30277 0.33720 0.34320 0.37059 Eigenvalues --- 0.37229 0.37230 0.37230 0.37234 0.37243 Eigenvalues --- 0.37264 0.39992 0.44337 0.46401 0.46722 Eigenvalues --- 0.52468 0.69977 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-4.84607827D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.99134 0.29631 -0.28765 Iteration 1 RMS(Cart)= 0.02268087 RMS(Int)= 0.00026700 Iteration 2 RMS(Cart)= 0.00035541 RMS(Int)= 0.00000365 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000365 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92953 -0.00201 0.00137 0.00006 0.00143 2.93096 R2 2.86373 -0.00022 0.00024 0.00021 0.00045 2.86418 R3 2.04955 0.00092 -0.00055 0.00039 -0.00016 2.04938 R4 2.05203 0.00088 -0.00055 0.00029 -0.00027 2.05177 R5 2.85766 -0.00058 -0.00016 -0.00117 -0.00133 2.85633 R6 2.04470 0.00092 -0.00057 0.00041 -0.00016 2.04454 R7 2.04791 0.00082 -0.00040 0.00038 -0.00003 2.04788 R8 2.48613 0.00097 -0.00044 0.00136 0.00092 2.48705 R9 2.03445 -0.00005 -0.00008 0.00081 0.00073 2.03518 R10 2.02828 0.00003 -0.00004 0.00002 -0.00002 2.02826 R11 2.03014 0.00029 -0.00021 0.00010 -0.00010 2.03004 R12 2.48593 0.00164 -0.00051 0.00116 0.00064 2.48657 R13 2.02844 -0.00001 -0.00003 0.00000 -0.00003 2.02842 R14 2.02647 0.00002 -0.00007 -0.00008 -0.00015 2.02632 R15 2.03479 -0.00004 -0.00014 0.00066 0.00052 2.03531 A1 2.00184 0.00161 -0.00205 0.00496 0.00290 2.00473 A2 1.89109 -0.00018 -0.00034 -0.00033 -0.00068 1.89042 A3 1.90090 -0.00026 -0.00019 -0.00083 -0.00103 1.89987 A4 1.90070 -0.00046 0.00032 -0.00161 -0.00130 1.89940 A5 1.89413 -0.00039 0.00027 -0.00133 -0.00107 1.89305 A6 1.87099 -0.00045 0.00235 -0.00124 0.00112 1.87211 A7 1.92561 0.00053 -0.00068 0.00169 0.00100 1.92660 A8 1.91034 0.00007 -0.00039 -0.00073 -0.00113 1.90921 A9 1.89933 0.00014 -0.00043 0.00040 -0.00003 1.89929 A10 1.91802 -0.00009 -0.00045 0.00014 -0.00032 1.91770 A11 1.91309 -0.00014 -0.00015 -0.00068 -0.00084 1.91225 A12 1.89711 -0.00053 0.00218 -0.00085 0.00133 1.89843 A13 2.16863 0.00122 -0.00077 0.00189 0.00112 2.16975 A14 2.02095 -0.00056 0.00023 -0.00125 -0.00102 2.01993 A15 2.09338 -0.00067 0.00053 -0.00064 -0.00011 2.09327 A16 2.12684 0.00013 -0.00017 0.00001 -0.00016 2.12668 A17 2.12257 0.00040 -0.00064 0.00080 0.00016 2.12273 A18 2.03356 -0.00050 0.00082 -0.00061 0.00021 2.03377 A19 2.11607 -0.00014 0.00018 -0.00084 -0.00066 2.11541 A20 2.13860 0.00082 -0.00113 0.00176 0.00063 2.13923 A21 2.02851 -0.00068 0.00095 -0.00092 0.00003 2.02855 A22 2.20483 0.00222 -0.00186 0.00257 0.00072 2.20554 A23 1.99857 -0.00101 0.00080 -0.00064 0.00016 1.99873 A24 2.07979 -0.00121 0.00105 -0.00193 -0.00088 2.07891 D1 3.11260 0.00001 -0.00125 -0.00337 -0.00462 3.10798 D2 -1.05792 0.00028 -0.00252 -0.00260 -0.00512 -1.06304 D3 1.01305 -0.00023 -0.00036 -0.00382 -0.00419 1.00886 D4 -1.04328 0.00037 -0.00252 -0.00234 -0.00485 -1.04813 D5 1.06938 0.00064 -0.00378 -0.00156 -0.00534 1.06403 D6 3.14034 0.00013 -0.00163 -0.00279 -0.00441 3.13593 D7 0.98645 -0.00040 -0.00001 -0.00443 -0.00445 0.98200 D8 3.09911 -0.00012 -0.00128 -0.00366 -0.00494 3.09417 D9 -1.11311 -0.00064 0.00088 -0.00488 -0.00401 -1.11712 D10 -0.00170 0.00004 -0.00001 0.00127 0.00125 -0.00044 D11 3.13808 0.00004 -0.00006 0.00092 0.00087 3.13895 D12 -2.12376 -0.00048 0.00162 -0.00050 0.00112 -2.12264 D13 1.01602 -0.00049 0.00158 -0.00084 0.00074 1.01676 D14 2.12814 0.00051 -0.00148 0.00257 0.00109 2.12923 D15 -1.01527 0.00050 -0.00152 0.00223 0.00070 -1.01456 D16 1.84649 0.00023 0.01121 0.04004 0.05126 1.89774 D17 -1.27193 0.00033 0.01160 0.04018 0.05179 -1.22014 D18 -0.26158 -0.00013 0.01245 0.03978 0.05223 -0.20936 D19 2.90318 -0.00004 0.01284 0.03992 0.05276 2.95594 D20 -2.34543 0.00065 0.01015 0.04116 0.05131 -2.29412 D21 0.81934 0.00075 0.01054 0.04130 0.05184 0.87118 D22 -3.12645 0.00054 0.00561 0.00009 0.00570 -3.12075 D23 0.03790 -0.00044 -0.00317 -0.01092 -0.01409 0.02381 D24 -0.00894 0.00045 0.00520 -0.00006 0.00514 -0.00380 D25 -3.12777 -0.00053 -0.00358 -0.01107 -0.01466 3.14076 D26 3.14059 -0.00002 -0.00003 -0.00040 -0.00043 3.14016 D27 0.00089 -0.00001 0.00001 -0.00005 -0.00003 0.00085 D28 -0.00093 0.00001 0.00025 -0.00003 0.00022 -0.00071 D29 -3.14063 0.00002 0.00029 0.00032 0.00061 -3.14001 Item Value Threshold Converged? Maximum Force 0.002224 0.000450 NO RMS Force 0.000674 0.000300 NO Maximum Displacement 0.081937 0.001800 NO RMS Displacement 0.022679 0.001200 NO Predicted change in Energy=-6.703526D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.523309 1.356786 -0.193726 2 6 0 1.623677 0.279944 -0.006123 3 6 0 2.258723 0.408401 1.359477 4 6 0 2.080011 -0.446244 2.344231 5 6 0 0.112197 0.532167 -2.548474 6 6 0 -0.151024 1.349092 -1.551090 7 1 0 -0.230353 1.210908 0.572319 8 1 0 1.186574 -0.703465 -0.117492 9 1 0 2.874684 1.279141 1.508696 10 1 0 2.536302 -0.306152 3.305567 11 1 0 -0.419988 0.600026 -3.478174 12 1 0 -0.915854 2.097308 -1.674455 13 1 0 0.860525 -0.233233 -2.485586 14 1 0 1.470725 -1.322999 2.225534 15 1 0 0.960863 2.337329 -0.032691 16 1 0 2.378827 0.414661 -0.771621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550998 0.000000 3 C 2.514663 1.511505 0.000000 4 C 3.480727 2.501950 1.316092 0.000000 5 C 2.528606 2.968457 4.460377 5.363594 0.000000 6 C 1.515659 2.584485 3.893992 4.834695 1.315836 7 H 1.084487 2.153768 2.731141 3.350166 3.212067 8 H 2.165725 1.081922 2.137098 2.631440 2.930996 9 H 2.904002 2.204107 1.076969 2.075229 4.964869 10 H 4.366069 3.484779 2.091628 1.073310 6.391311 11 H 3.500014 4.041554 5.533089 6.422233 1.073391 12 H 2.193655 3.540532 4.704793 5.620916 2.066511 13 H 2.809715 2.644521 4.141396 4.985946 1.072280 14 H 3.732514 2.751929 2.090154 1.074252 5.298905 15 H 1.085749 2.161680 2.709858 3.827601 3.210609 16 H 2.159748 1.083691 2.134489 3.246380 2.882469 6 7 8 9 10 6 C 0.000000 7 H 2.129379 0.000000 8 H 2.838548 2.479585 0.000000 9 H 4.303730 3.243873 3.070004 0.000000 10 H 5.792122 4.174506 3.700940 2.420001 0.000000 11 H 2.084969 4.100686 3.946430 6.015391 7.455197 12 H 1.077039 2.510699 3.832579 5.016973 6.518790 13 H 2.097680 3.553356 2.436246 4.722118 6.029179 14 H 4.902350 3.470947 2.440151 3.042382 1.826445 15 H 2.125663 1.747529 3.050338 2.675508 4.540260 16 H 2.807290 3.041053 1.760556 2.488583 4.143408 11 12 13 14 15 11 H 0.000000 12 H 2.396068 0.000000 13 H 1.821885 3.040539 0.000000 14 H 6.309129 5.710007 4.873868 0.000000 15 H 4.098333 2.505008 3.554511 4.330997 0.000000 16 H 3.897840 3.808062 2.379640 3.581487 2.500658 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.515452 0.813541 -0.046852 2 6 0 -0.399867 -0.394182 0.283591 3 6 0 -1.834445 0.057789 0.433104 4 6 0 -2.789866 -0.207088 -0.432406 5 6 0 2.535192 -0.707722 -0.030830 6 6 0 1.988660 0.480687 -0.173696 7 1 0 0.174941 1.254660 -0.977216 8 1 0 -0.326000 -1.128029 -0.507969 9 1 0 -2.049192 0.651295 1.305741 10 1 0 -3.792732 0.150162 -0.295926 11 1 0 3.593440 -0.849980 -0.140566 12 1 0 2.618784 1.322778 -0.405729 13 1 0 1.960602 -1.583493 0.198641 14 1 0 -2.605725 -0.795516 -1.312101 15 1 0 0.398179 1.565028 0.727980 16 1 0 -0.063054 -0.845058 1.209688 --------------------------------------------------------------------- Rotational constants (GHZ): 11.4450522 1.5502802 1.4671005 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.5418088288 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) = -231.690822451 A.U. after 10 cycles Convg = 0.9689D-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 0.002061632 -0.003436437 -0.002847022 2 6 -0.002214816 0.004811174 0.002377950 3 6 -0.000627955 -0.000663920 -0.000836584 4 6 0.000742080 0.000651608 0.000021039 5 6 -0.000523764 0.000159948 -0.000620770 6 6 0.000763220 0.000014974 0.001659910 7 1 -0.000502384 0.000983942 0.001140103 8 1 0.000202555 -0.001084606 -0.000858489 9 1 -0.000278118 -0.000158828 0.000097892 10 1 -0.000164835 -0.000214047 0.000136446 11 1 0.000164457 -0.000233511 -0.000114873 12 1 0.000202024 -0.000146298 0.000038399 13 1 -0.000054329 -0.000259289 -0.000597683 14 1 0.000018844 -0.000404693 0.000332592 15 1 -0.000356391 0.001086778 0.001052692 16 1 0.000567779 -0.001106794 -0.000981601 ------------------------------------------------------------------- Cartesian Forces: Max 0.004811174 RMS 0.001248939 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002480211 RMS 0.000614091 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 3 4 5 6 7 8 DE= -8.80D-05 DEPred=-6.70D-05 R= 1.31D+00 SS= 1.41D+00 RLast= 1.30D-01 DXNew= 1.4270D+00 3.8937D-01 Trust test= 1.31D+00 RLast= 1.30D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00207 0.02153 0.02153 0.02154 0.02155 Eigenvalues --- 0.02157 0.02162 0.02307 0.04954 0.05221 Eigenvalues --- 0.05678 0.06678 0.07923 0.09816 0.10554 Eigenvalues --- 0.12986 0.13369 0.15720 0.16003 0.16004 Eigenvalues --- 0.16033 0.16063 0.16295 0.21912 0.22046 Eigenvalues --- 0.24759 0.28431 0.33718 0.34383 0.37048 Eigenvalues --- 0.37229 0.37230 0.37230 0.37236 0.37251 Eigenvalues --- 0.37263 0.39989 0.42747 0.46588 0.46787 Eigenvalues --- 0.51265 0.64724 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-4.47400523D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.14056 -1.01619 -0.55469 0.43032 Iteration 1 RMS(Cart)= 0.03719196 RMS(Int)= 0.00065484 Iteration 2 RMS(Cart)= 0.00091264 RMS(Int)= 0.00001383 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00001383 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93096 -0.00248 0.00036 -0.00444 -0.00408 2.92688 R2 2.86418 -0.00057 0.00044 -0.00281 -0.00236 2.86182 R3 2.04938 0.00102 0.00039 0.00137 0.00176 2.05114 R4 2.05177 0.00099 0.00027 0.00134 0.00161 2.05338 R5 2.85633 -0.00042 -0.00140 -0.00170 -0.00310 2.85323 R6 2.04454 0.00099 0.00042 0.00119 0.00161 2.04614 R7 2.04788 0.00095 0.00041 0.00143 0.00184 2.04972 R8 2.48705 0.00026 0.00175 -0.00123 0.00052 2.48757 R9 2.03518 -0.00027 0.00096 -0.00069 0.00027 2.03544 R10 2.02826 0.00002 0.00002 -0.00002 0.00000 2.02826 R11 2.03004 0.00028 0.00012 0.00009 0.00021 2.03025 R12 2.48657 0.00113 0.00150 0.00033 0.00183 2.48840 R13 2.02842 0.00000 -0.00001 0.00007 0.00007 2.02848 R14 2.02632 0.00011 -0.00013 0.00042 0.00029 2.02661 R15 2.03531 -0.00025 0.00076 -0.00072 0.00004 2.03535 A1 2.00473 0.00063 0.00592 -0.00288 0.00305 2.00778 A2 1.89042 0.00011 -0.00054 0.00232 0.00178 1.89220 A3 1.89987 0.00006 -0.00113 0.00229 0.00116 1.90103 A4 1.89940 -0.00015 -0.00193 0.00131 -0.00061 1.89879 A5 1.89305 -0.00009 -0.00159 0.00153 -0.00005 1.89300 A6 1.87211 -0.00066 -0.00121 -0.00481 -0.00603 1.86608 A7 1.92660 0.00028 0.00170 0.00276 0.00446 1.93107 A8 1.90921 0.00023 -0.00091 0.00176 0.00086 1.91007 A9 1.89929 0.00018 0.00042 0.00092 0.00134 1.90064 A10 1.91770 -0.00005 0.00009 -0.00013 -0.00004 1.91766 A11 1.91225 -0.00001 -0.00064 -0.00037 -0.00101 1.91124 A12 1.89843 -0.00066 -0.00071 -0.00506 -0.00578 1.89265 A13 2.16975 0.00122 0.00229 0.00231 0.00459 2.17434 A14 2.01993 -0.00052 -0.00161 -0.00047 -0.00209 2.01785 A15 2.09327 -0.00069 -0.00066 -0.00176 -0.00242 2.09085 A16 2.12668 0.00011 0.00003 -0.00019 -0.00023 2.12645 A17 2.12273 0.00037 0.00091 0.00059 0.00144 2.12417 A18 2.03377 -0.00049 -0.00074 -0.00041 -0.00121 2.03256 A19 2.11541 -0.00002 -0.00100 0.00071 -0.00029 2.11512 A20 2.13923 0.00066 0.00212 -0.00007 0.00206 2.14128 A21 2.02855 -0.00064 -0.00112 -0.00065 -0.00176 2.02678 A22 2.20554 0.00192 0.00314 0.00074 0.00388 2.20942 A23 1.99873 -0.00098 -0.00083 -0.00097 -0.00181 1.99692 A24 2.07891 -0.00094 -0.00231 0.00023 -0.00207 2.07684 D1 3.10798 0.00004 -0.00423 -0.00096 -0.00519 3.10278 D2 -1.06304 0.00031 -0.00361 0.00177 -0.00184 -1.06488 D3 1.00886 -0.00024 -0.00476 -0.00278 -0.00754 1.00132 D4 -1.04813 0.00037 -0.00308 0.00052 -0.00256 -1.05070 D5 1.06403 0.00064 -0.00246 0.00325 0.00079 1.06482 D6 3.13593 0.00008 -0.00360 -0.00130 -0.00491 3.13102 D7 0.98200 -0.00032 -0.00543 -0.00270 -0.00812 0.97388 D8 3.09417 -0.00005 -0.00481 0.00003 -0.00477 3.08940 D9 -1.11712 -0.00061 -0.00595 -0.00452 -0.01047 -1.12759 D10 -0.00044 0.00003 0.00151 0.00101 0.00252 0.00208 D11 3.13895 0.00003 0.00111 0.00110 0.00221 3.14116 D12 -2.12264 -0.00044 -0.00042 -0.00100 -0.00142 -2.12406 D13 1.01676 -0.00044 -0.00082 -0.00092 -0.00174 1.01501 D14 2.12923 0.00047 0.00291 0.00317 0.00608 2.13531 D15 -1.01456 0.00047 0.00251 0.00325 0.00577 -1.00880 D16 1.89774 0.00023 0.05085 0.02809 0.07894 1.97669 D17 -1.22014 0.00019 0.05029 0.02414 0.07442 -1.14572 D18 -0.20936 -0.00022 0.05082 0.02421 0.07503 -0.13433 D19 2.95594 -0.00026 0.05025 0.02025 0.07051 3.02645 D20 -2.29412 0.00063 0.05203 0.03072 0.08275 -2.21137 D21 0.87118 0.00059 0.05147 0.02676 0.07823 0.94941 D22 -3.12075 0.00003 -0.00466 0.00564 0.00097 -3.11977 D23 0.02381 0.00008 -0.01012 0.00735 -0.00276 0.02105 D24 -0.00380 0.00008 -0.00409 0.00977 0.00568 0.00188 D25 3.14076 0.00013 -0.00954 0.01148 0.00194 -3.14048 D26 3.14016 0.00000 -0.00038 0.00056 0.00018 3.14034 D27 0.00085 0.00000 0.00004 0.00047 0.00051 0.00137 D28 -0.00071 0.00000 -0.00014 0.00018 0.00003 -0.00068 D29 -3.14001 0.00000 0.00027 0.00009 0.00036 -3.13965 Item Value Threshold Converged? Maximum Force 0.002480 0.000450 NO RMS Force 0.000614 0.000300 NO Maximum Displacement 0.147324 0.001800 NO RMS Displacement 0.037164 0.001200 NO Predicted change in Energy=-7.158311D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.522530 1.368912 -0.202236 2 6 0 1.603222 0.279542 0.008192 3 6 0 2.235741 0.413809 1.372590 4 6 0 2.111108 -0.466064 2.343727 5 6 0 0.111000 0.528047 -2.553496 6 6 0 -0.141210 1.358757 -1.563405 7 1 0 -0.240623 1.246539 0.559835 8 1 0 1.152479 -0.699653 -0.093819 9 1 0 2.807758 1.312037 1.534305 10 1 0 2.564667 -0.316459 3.304923 11 1 0 -0.415182 0.599076 -3.486411 12 1 0 -0.891132 2.119917 -1.698724 13 1 0 0.843400 -0.252136 -2.482610 14 1 0 1.548686 -1.372455 2.215702 15 1 0 0.971841 2.345820 -0.045800 16 1 0 2.364910 0.387980 -0.756380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548839 0.000000 3 C 2.515431 1.509864 0.000000 4 C 3.517477 2.503717 1.316365 0.000000 5 C 2.530778 2.975017 4.465616 5.382516 0.000000 6 C 1.514409 2.584118 3.893956 4.865037 1.316803 7 H 1.085417 2.153871 2.736127 3.412612 3.214452 8 H 2.165075 1.082773 2.136261 2.629670 2.939716 9 H 2.870727 2.201357 1.077111 2.074157 4.959562 10 H 4.394425 3.485403 2.091745 1.073311 6.407398 11 H 3.501108 4.048248 5.538196 6.442606 1.073426 12 H 2.191329 3.538693 4.703309 5.660579 2.066145 13 H 2.816178 2.657839 4.152670 4.994635 1.072436 14 H 3.796645 2.757747 2.091321 1.074362 5.331425 15 H 1.086601 2.161265 2.709602 3.861924 3.214637 16 H 2.159553 1.084665 2.133042 3.225596 2.886062 6 7 8 9 10 6 C 0.000000 7 H 2.128526 0.000000 8 H 2.840838 2.481060 0.000000 9 H 4.277196 3.201017 3.072073 0.000000 10 H 5.816248 4.224705 3.700347 2.417888 0.000000 11 H 2.085696 4.101437 3.956506 6.008597 7.472612 12 H 1.077060 2.507397 3.834323 4.978648 6.550952 13 H 2.099850 3.560562 2.449923 4.737187 6.038414 14 H 4.959528 3.578079 2.437936 3.042378 1.825855 15 H 2.125159 1.745073 3.051203 2.633634 4.566418 16 H 2.806125 3.042754 1.758386 2.509429 4.126782 11 12 13 14 15 11 H 0.000000 12 H 2.394850 0.000000 13 H 1.821046 3.041334 0.000000 14 H 6.344904 5.785508 4.881258 0.000000 15 H 4.100336 2.500772 3.564255 4.390070 0.000000 16 H 3.902120 3.806498 2.388433 3.549454 2.505735 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.528055 0.816481 -0.070752 2 6 0 -0.403651 -0.370801 0.277371 3 6 0 -1.833078 0.096238 0.412668 4 6 0 -2.809924 -0.242124 -0.402254 5 6 0 2.536708 -0.721795 -0.008664 6 6 0 1.997833 0.467685 -0.178133 7 1 0 0.200532 1.244552 -1.012885 8 1 0 -0.334035 -1.122974 -0.498378 9 1 0 -2.028601 0.765279 1.233840 10 1 0 -3.807905 0.132140 -0.275928 11 1 0 3.595048 -0.871712 -0.107083 12 1 0 2.636413 1.300344 -0.420933 13 1 0 1.956990 -1.591235 0.232416 14 1 0 -2.649561 -0.907750 -1.230191 15 1 0 0.411989 1.588741 0.684790 16 1 0 -0.076528 -0.811492 1.212935 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5376618 1.5431453 1.4547356 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.3658962105 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) = -231.690932844 A.U. after 11 cycles Convg = 0.2623D-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 0.001504848 -0.002340977 -0.001322367 2 6 -0.001679010 0.002928720 0.000798806 3 6 -0.000268706 -0.000465825 0.000221161 4 6 0.000117607 0.000802323 -0.000221520 5 6 -0.000458776 0.000674187 0.000354871 6 6 0.000546444 -0.000602966 0.000194273 7 1 -0.000258372 0.000632861 0.000680622 8 1 0.000242414 -0.000670951 -0.000603068 9 1 -0.000201669 -0.000138853 0.000042525 10 1 0.000172879 -0.000284006 -0.000013905 11 1 0.000089410 -0.000134020 -0.000032283 12 1 0.000185975 -0.000135413 0.000019660 13 1 -0.000015942 -0.000133250 -0.000291621 14 1 -0.000067579 -0.000190747 0.000235256 15 1 -0.000218076 0.000633072 0.000560505 16 1 0.000308552 -0.000574155 -0.000622915 ------------------------------------------------------------------- Cartesian Forces: Max 0.002928720 RMS 0.000762319 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001971250 RMS 0.000370786 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 DE= -1.10D-04 DEPred=-7.16D-05 R= 1.54D+00 SS= 1.41D+00 RLast= 1.90D-01 DXNew= 1.4270D+00 5.6927D-01 Trust test= 1.54D+00 RLast= 1.90D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00232 0.02153 0.02153 0.02153 0.02155 Eigenvalues --- 0.02157 0.02169 0.02385 0.05097 0.05194 Eigenvalues --- 0.05635 0.06669 0.07190 0.09745 0.10460 Eigenvalues --- 0.13024 0.13391 0.15709 0.16002 0.16005 Eigenvalues --- 0.16025 0.16060 0.16112 0.21740 0.21987 Eigenvalues --- 0.24780 0.26192 0.33715 0.34365 0.37002 Eigenvalues --- 0.37230 0.37230 0.37230 0.37234 0.37246 Eigenvalues --- 0.37258 0.38735 0.40141 0.46591 0.47095 Eigenvalues --- 0.47498 0.67572 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.84616060D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.43500 -0.43462 -0.13284 -0.13974 0.27220 Iteration 1 RMS(Cart)= 0.00957713 RMS(Int)= 0.00004347 Iteration 2 RMS(Cart)= 0.00007434 RMS(Int)= 0.00000264 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000264 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92688 -0.00197 -0.00406 -0.00304 -0.00710 2.91978 R2 2.86182 -0.00037 -0.00162 -0.00092 -0.00253 2.85929 R3 2.05114 0.00059 0.00159 0.00033 0.00193 2.05307 R4 2.05338 0.00056 0.00155 0.00026 0.00181 2.05519 R5 2.85323 0.00011 -0.00106 0.00003 -0.00103 2.85220 R6 2.04614 0.00056 0.00155 0.00026 0.00181 2.04795 R7 2.04972 0.00060 0.00139 0.00058 0.00197 2.05169 R8 2.48757 -0.00024 0.00059 -0.00070 -0.00011 2.48746 R9 2.03544 -0.00022 0.00019 -0.00048 -0.00029 2.03515 R10 2.02826 0.00002 0.00006 0.00000 0.00006 2.02833 R11 2.03025 0.00017 0.00037 0.00006 0.00044 2.03069 R12 2.48840 -0.00035 0.00129 -0.00174 -0.00046 2.48794 R13 2.02848 -0.00002 0.00008 -0.00012 -0.00005 2.02844 R14 2.02661 0.00007 0.00027 0.00001 0.00029 2.02690 R15 2.03535 -0.00023 0.00020 -0.00060 -0.00040 2.03494 A1 2.00778 0.00004 0.00385 -0.00185 0.00200 2.00977 A2 1.89220 0.00017 0.00146 0.00082 0.00228 1.89448 A3 1.90103 0.00013 0.00099 0.00069 0.00168 1.90271 A4 1.89879 0.00001 -0.00061 0.00089 0.00027 1.89906 A5 1.89300 0.00004 -0.00033 0.00088 0.00055 1.89355 A6 1.86608 -0.00043 -0.00616 -0.00145 -0.00761 1.85847 A7 1.93107 -0.00002 0.00317 0.00007 0.00324 1.93430 A8 1.91007 0.00021 0.00102 0.00090 0.00191 1.91198 A9 1.90064 0.00012 0.00122 0.00016 0.00138 1.90201 A10 1.91766 0.00001 0.00069 -0.00023 0.00045 1.91810 A11 1.91124 0.00010 -0.00039 0.00088 0.00048 1.91172 A12 1.89265 -0.00044 -0.00588 -0.00182 -0.00770 1.88496 A13 2.17434 0.00061 0.00291 0.00034 0.00324 2.17758 A14 2.01785 -0.00026 -0.00101 -0.00014 -0.00115 2.01670 A15 2.09085 -0.00034 -0.00187 -0.00017 -0.00204 2.08880 A16 2.12645 0.00007 0.00012 0.00006 0.00018 2.12663 A17 2.12417 0.00023 0.00151 0.00025 0.00176 2.12593 A18 2.03256 -0.00030 -0.00162 -0.00031 -0.00193 2.03063 A19 2.11512 0.00001 -0.00032 0.00032 0.00000 2.11511 A20 2.14128 0.00031 0.00232 -0.00029 0.00203 2.14332 A21 2.02678 -0.00032 -0.00200 -0.00003 -0.00203 2.02476 A22 2.20942 0.00093 0.00401 -0.00010 0.00391 2.21334 A23 1.99692 -0.00047 -0.00177 0.00003 -0.00174 1.99518 A24 2.07684 -0.00046 -0.00224 0.00007 -0.00217 2.07467 D1 3.10278 0.00007 -0.00004 0.00148 0.00145 3.10423 D2 -1.06488 0.00021 0.00352 0.00183 0.00535 -1.05953 D3 1.00132 -0.00013 -0.00228 0.00025 -0.00204 0.99928 D4 -1.05070 0.00024 0.00292 0.00200 0.00492 -1.04578 D5 1.06482 0.00038 0.00648 0.00234 0.00882 1.07364 D6 3.13102 0.00004 0.00067 0.00076 0.00144 3.13246 D7 0.97388 -0.00012 -0.00305 0.00109 -0.00196 0.97192 D8 3.08940 0.00003 0.00050 0.00144 0.00195 3.09134 D9 -1.12759 -0.00031 -0.00530 -0.00014 -0.00544 -1.13303 D10 0.00208 0.00003 0.00103 0.00073 0.00177 0.00385 D11 3.14116 0.00003 0.00097 0.00080 0.00177 -3.14026 D12 -2.12406 -0.00023 -0.00307 0.00026 -0.00280 -2.12687 D13 1.01501 -0.00023 -0.00314 0.00033 -0.00280 1.01221 D14 2.13531 0.00026 0.00473 0.00103 0.00576 2.14107 D15 -1.00880 0.00026 0.00467 0.00110 0.00576 -1.00303 D16 1.97669 0.00007 0.01218 0.00783 0.02001 1.99670 D17 -1.14572 0.00001 0.01059 0.00599 0.01657 -1.12914 D18 -0.13433 -0.00019 0.00841 0.00681 0.01522 -0.11912 D19 3.02645 -0.00025 0.00681 0.00497 0.01178 3.03822 D20 -2.21137 0.00028 0.01543 0.00863 0.02407 -2.18730 D21 0.94941 0.00022 0.01383 0.00680 0.02063 0.97004 D22 -3.11977 -0.00027 -0.00139 -0.00884 -0.01022 -3.13000 D23 0.02105 -0.00007 0.00026 -0.01005 -0.00979 0.01126 D24 0.00188 -0.00021 0.00029 -0.00693 -0.00664 -0.00476 D25 -3.14048 0.00000 0.00194 -0.00815 -0.00621 3.13650 D26 3.14034 -0.00001 0.00002 -0.00059 -0.00057 3.13977 D27 0.00137 -0.00001 0.00009 -0.00066 -0.00057 0.00079 D28 -0.00068 -0.00001 -0.00019 0.00009 -0.00010 -0.00078 D29 -3.13965 -0.00001 -0.00012 0.00002 -0.00010 -3.13975 Item Value Threshold Converged? Maximum Force 0.001971 0.000450 NO RMS Force 0.000371 0.000300 NO Maximum Displacement 0.035213 0.001800 NO RMS Displacement 0.009576 0.001200 NO Predicted change in Energy=-2.282907D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.523512 1.370826 -0.205385 2 6 0 1.598244 0.282354 0.012464 3 6 0 2.227950 0.415577 1.377664 4 6 0 2.118218 -0.470790 2.344608 5 6 0 0.109614 0.526209 -2.556006 6 6 0 -0.137026 1.359033 -1.566609 7 1 0 -0.242515 1.257496 0.556654 8 1 0 1.147994 -0.697866 -0.092009 9 1 0 2.789124 1.319577 1.544097 10 1 0 2.578118 -0.323139 3.303129 11 1 0 -0.416933 0.599404 -3.488521 12 1 0 -0.882619 2.123710 -1.704296 13 1 0 0.836996 -0.259022 -2.486934 14 1 0 1.562825 -1.381894 2.217406 15 1 0 0.972660 2.348781 -0.048373 16 1 0 2.363037 0.383414 -0.751498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545082 0.000000 3 C 2.514688 1.509320 0.000000 4 C 3.526628 2.505293 1.316309 0.000000 5 C 2.531819 2.978678 4.469155 5.389297 0.000000 6 C 1.513070 2.581448 3.892552 4.871550 1.316561 7 H 1.086437 2.153007 2.736071 3.428822 3.216743 8 H 2.163866 1.083730 2.136819 2.632490 2.940727 9 H 2.862920 2.199983 1.076956 2.072764 4.961860 10 H 4.404610 3.486437 2.091825 1.073345 6.414387 11 H 3.501215 4.051957 5.541565 6.449628 1.073402 12 H 2.188783 3.534479 4.700195 5.668340 2.064449 13 H 2.821372 2.668254 4.162326 5.003017 1.072587 14 H 3.811503 2.762742 2.092477 1.074594 5.342111 15 H 1.087558 2.159902 2.710464 3.871517 3.217893 16 H 2.158026 1.085708 2.133686 3.221099 2.890425 6 7 8 9 10 6 C 0.000000 7 H 2.128306 0.000000 8 H 2.838408 2.485502 0.000000 9 H 4.270878 3.189002 3.072495 0.000000 10 H 5.823749 4.242346 3.703057 2.416036 0.000000 11 H 2.085456 4.102066 3.958308 6.010382 7.479834 12 H 1.076846 2.504387 3.831991 4.967935 6.560341 13 H 2.100909 3.567717 2.454582 4.748894 6.046523 14 H 4.972016 3.603295 2.444049 3.042220 1.824987 15 H 2.125098 1.741726 3.052000 2.625788 4.577031 16 H 2.804738 3.043713 1.755114 2.515494 4.121344 11 12 13 14 15 11 H 0.000000 12 H 2.392453 0.000000 13 H 1.820002 3.040890 0.000000 14 H 6.356302 5.800793 4.890653 0.000000 15 H 4.101939 2.496957 3.572901 4.404541 0.000000 16 H 3.907195 3.804042 2.398596 3.545567 2.508027 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.530811 0.815722 -0.075765 2 6 0 -0.404224 -0.362677 0.276888 3 6 0 -1.833163 0.105995 0.405449 4 6 0 -2.815260 -0.251601 -0.394726 5 6 0 2.539025 -0.724424 -0.004091 6 6 0 1.998688 0.463392 -0.178632 7 1 0 0.206296 1.243672 -1.020167 8 1 0 -0.333436 -1.124114 -0.491014 9 1 0 -2.025895 0.792816 1.212273 10 1 0 -3.814230 0.119308 -0.266062 11 1 0 3.597625 -0.873216 -0.101135 12 1 0 2.638065 1.294520 -0.423621 13 1 0 1.962048 -1.595132 0.239647 14 1 0 -2.660428 -0.930835 -1.212907 15 1 0 0.415031 1.596237 0.672682 16 1 0 -0.080331 -0.801698 1.215564 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5779097 1.5407928 1.4513247 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.3487836665 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) = -231.690966497 A.U. after 10 cycles Convg = 0.4357D-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 0.000473443 -0.000544714 0.000003741 2 6 -0.000816196 0.000613138 -0.000133989 3 6 0.000156055 -0.000272008 0.000418848 4 6 -0.000191910 0.000361302 -0.000198646 5 6 -0.000083442 0.000110363 0.000183108 6 6 -0.000008819 -0.000105472 -0.000117612 7 1 -0.000031593 0.000115494 0.000082066 8 1 0.000095273 -0.000105159 -0.000116727 9 1 0.000112884 -0.000076147 -0.000073176 10 1 -0.000058472 0.000014122 0.000035172 11 1 0.000024832 -0.000010467 -0.000018512 12 1 0.000016362 0.000014590 0.000004859 13 1 0.000027984 -0.000033585 -0.000035862 14 1 0.000204474 -0.000128326 -0.000055482 15 1 -0.000047669 0.000110417 -0.000005455 16 1 0.000126794 -0.000063548 0.000027667 ------------------------------------------------------------------- Cartesian Forces: Max 0.000816196 RMS 0.000220054 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000513609 RMS 0.000096843 Search for a local minimum. Step number 10 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 DE= -3.37D-05 DEPred=-2.28D-05 R= 1.47D+00 SS= 1.41D+00 RLast= 5.36D-02 DXNew= 1.4270D+00 1.6075D-01 Trust test= 1.47D+00 RLast= 5.36D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00248 0.02081 0.02153 0.02153 0.02155 Eigenvalues --- 0.02157 0.02159 0.02709 0.05162 0.05335 Eigenvalues --- 0.05504 0.05831 0.06665 0.09619 0.10374 Eigenvalues --- 0.13060 0.13410 0.15625 0.15922 0.16005 Eigenvalues --- 0.16017 0.16043 0.16078 0.21345 0.21992 Eigenvalues --- 0.24419 0.25920 0.33701 0.34180 0.35105 Eigenvalues --- 0.37118 0.37230 0.37230 0.37231 0.37239 Eigenvalues --- 0.37262 0.37276 0.40091 0.45532 0.46652 Eigenvalues --- 0.47209 0.67155 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-1.67997266D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.86722 0.40265 -0.57809 0.24195 0.06627 Iteration 1 RMS(Cart)= 0.00159503 RMS(Int)= 0.00000457 Iteration 2 RMS(Cart)= 0.00000221 RMS(Int)= 0.00000415 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000415 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.91978 -0.00051 -0.00107 -0.00089 -0.00196 2.91782 R2 2.85929 0.00000 -0.00061 0.00026 -0.00035 2.85893 R3 2.05307 0.00007 0.00041 -0.00009 0.00033 2.05340 R4 2.05519 0.00008 0.00043 -0.00009 0.00034 2.05553 R5 2.85220 0.00020 -0.00022 0.00051 0.00029 2.85249 R6 2.04795 0.00007 0.00039 -0.00007 0.00032 2.04827 R7 2.05169 0.00006 0.00034 -0.00003 0.00031 2.05200 R8 2.48746 -0.00032 -0.00015 -0.00034 -0.00050 2.48697 R9 2.03515 -0.00002 -0.00012 0.00010 -0.00002 2.03513 R10 2.02833 0.00001 0.00001 0.00002 0.00003 2.02836 R11 2.03069 0.00001 0.00007 0.00000 0.00007 2.03076 R12 2.48794 -0.00014 0.00036 -0.00072 -0.00036 2.48758 R13 2.02844 0.00000 0.00004 -0.00005 -0.00001 2.02843 R14 2.02690 0.00004 0.00012 -0.00002 0.00011 2.02701 R15 2.03494 0.00000 -0.00007 0.00008 0.00001 2.03496 A1 2.00977 -0.00006 -0.00006 0.00038 0.00032 2.01009 A2 1.89448 0.00007 0.00056 0.00013 0.00068 1.89516 A3 1.90271 0.00007 0.00055 0.00000 0.00055 1.90326 A4 1.89906 0.00000 0.00018 -0.00030 -0.00012 1.89894 A5 1.89355 -0.00001 0.00022 -0.00040 -0.00018 1.89337 A6 1.85847 -0.00006 -0.00158 0.00018 -0.00140 1.85708 A7 1.93430 0.00008 0.00074 0.00017 0.00091 1.93521 A8 1.91198 0.00004 0.00045 0.00032 0.00077 1.91276 A9 1.90201 0.00005 0.00030 0.00024 0.00053 1.90255 A10 1.91810 -0.00003 0.00016 -0.00015 0.00000 1.91811 A11 1.91172 -0.00009 -0.00012 -0.00058 -0.00071 1.91101 A12 1.88496 -0.00006 -0.00156 -0.00001 -0.00157 1.88339 A13 2.17758 0.00000 0.00055 -0.00037 0.00018 2.17776 A14 2.01670 -0.00003 -0.00004 -0.00010 -0.00014 2.01656 A15 2.08880 0.00002 -0.00050 0.00046 -0.00004 2.08876 A16 2.12663 0.00001 -0.00001 0.00005 0.00006 2.12669 A17 2.12593 0.00002 0.00024 0.00006 0.00032 2.12625 A18 2.03063 -0.00003 -0.00028 -0.00012 -0.00038 2.03024 A19 2.11511 0.00001 0.00011 -0.00009 0.00002 2.11514 A20 2.14332 0.00003 0.00026 0.00013 0.00039 2.14370 A21 2.02476 -0.00004 -0.00037 -0.00004 -0.00041 2.02434 A22 2.21334 -0.00001 0.00057 -0.00028 0.00030 2.21363 A23 1.99518 -0.00001 -0.00041 0.00031 -0.00010 1.99508 A24 2.07467 0.00002 -0.00016 -0.00003 -0.00019 2.07447 D1 3.10423 0.00001 0.00032 0.00124 0.00156 3.10580 D2 -1.05953 0.00005 0.00128 0.00138 0.00267 -1.05686 D3 0.99928 0.00004 -0.00017 0.00170 0.00153 1.00081 D4 -1.04578 0.00001 0.00093 0.00122 0.00215 -1.04363 D5 1.07364 0.00006 0.00189 0.00136 0.00325 1.07690 D6 3.13246 0.00004 0.00044 0.00167 0.00212 3.13457 D7 0.97192 0.00001 -0.00034 0.00150 0.00116 0.97308 D8 3.09134 0.00005 0.00062 0.00164 0.00226 3.09360 D9 -1.13303 0.00004 -0.00083 0.00196 0.00113 -1.13190 D10 0.00385 0.00001 0.00002 0.00056 0.00059 0.00443 D11 -3.14026 0.00001 0.00007 0.00063 0.00070 -3.13956 D12 -2.12687 -0.00003 -0.00079 0.00036 -0.00043 -2.12730 D13 1.01221 -0.00003 -0.00074 0.00042 -0.00032 1.01189 D14 2.14107 0.00005 0.00086 0.00052 0.00138 2.14245 D15 -1.00303 0.00005 0.00091 0.00058 0.00149 -1.00154 D16 1.99670 0.00002 -0.00260 0.00125 -0.00135 1.99535 D17 -1.12914 0.00001 -0.00318 0.00183 -0.00135 -1.13049 D18 -0.11912 -0.00007 -0.00374 0.00083 -0.00292 -0.12203 D19 3.03822 -0.00008 -0.00432 0.00141 -0.00291 3.03531 D20 -2.18730 0.00007 -0.00185 0.00127 -0.00058 -2.18788 D21 0.97004 0.00007 -0.00243 0.00186 -0.00057 0.96946 D22 -3.13000 0.00005 0.00151 0.00059 0.00210 -3.12789 D23 0.01126 0.00021 0.00418 0.00090 0.00508 0.01634 D24 -0.00476 0.00006 0.00212 -0.00002 0.00210 -0.00266 D25 3.13650 0.00021 0.00479 0.00029 0.00508 3.14157 D26 3.13977 0.00002 0.00022 0.00026 0.00048 3.14025 D27 0.00079 0.00001 0.00017 0.00019 0.00036 0.00115 D28 -0.00078 -0.00001 -0.00003 -0.00027 -0.00030 -0.00108 D29 -3.13975 -0.00001 -0.00008 -0.00034 -0.00042 -3.14017 Item Value Threshold Converged? Maximum Force 0.000514 0.000450 NO RMS Force 0.000097 0.000300 YES Maximum Displacement 0.005605 0.001800 NO RMS Displacement 0.001595 0.001200 NO Predicted change in Energy=-2.956012D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.524209 1.371057 -0.205681 2 6 0 1.598512 0.283690 0.012444 3 6 0 2.227920 0.415560 1.378083 4 6 0 2.116975 -0.470827 2.344512 5 6 0 0.108589 0.525254 -2.555406 6 6 0 -0.136912 1.358582 -1.566407 7 1 0 -0.241759 1.259015 0.556856 8 1 0 1.149676 -0.697181 -0.093761 9 1 0 2.790019 1.318881 1.545016 10 1 0 2.575152 -0.323161 3.303872 11 1 0 -0.418219 0.598512 -3.487765 12 1 0 -0.882154 2.123589 -1.704209 13 1 0 0.835743 -0.260318 -2.486909 14 1 0 1.564534 -1.383538 2.215660 15 1 0 0.972648 2.349616 -0.049148 16 1 0 2.364265 0.384939 -0.750765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544045 0.000000 3 C 2.514739 1.509474 0.000000 4 C 3.526035 2.505322 1.316046 0.000000 5 C 2.531666 2.978604 4.469444 5.388412 0.000000 6 C 1.512882 2.580670 3.892523 4.870526 1.316368 7 H 1.086610 2.152729 2.735899 3.428075 3.216726 8 H 2.163641 1.083900 2.137083 2.632884 2.939031 9 H 2.863836 2.200020 1.076946 2.072496 4.963202 10 H 4.403828 3.486487 2.091637 1.073361 6.413648 11 H 3.501010 4.051886 5.541840 6.448732 1.073399 12 H 2.188549 3.533529 4.700047 5.667266 2.064166 13 H 2.821780 2.669181 4.163307 5.002849 1.072645 14 H 3.812212 2.763143 2.092456 1.074633 5.341004 15 H 1.087739 2.159525 2.711691 3.872207 3.218109 16 H 2.157627 1.085872 2.133429 3.220905 2.892143 6 7 8 9 10 6 C 0.000000 7 H 2.128180 0.000000 8 H 2.837279 2.487186 0.000000 9 H 4.271938 3.189314 3.072592 0.000000 10 H 5.822642 4.240798 3.703482 2.415791 0.000000 11 H 2.085295 4.101994 3.956814 6.011705 7.479042 12 H 1.076852 2.503998 3.831268 4.968890 6.558996 13 H 2.101004 3.568457 2.452868 4.750735 6.046705 14 H 4.971736 3.605192 2.444712 3.042145 1.824816 15 H 2.124935 1.741101 3.052261 2.628043 4.577608 16 H 2.805198 3.043886 1.754385 2.514781 4.121403 11 12 13 14 15 11 H 0.000000 12 H 2.392104 0.000000 13 H 1.819813 3.040855 0.000000 14 H 6.355224 5.800999 4.889469 0.000000 15 H 4.101824 2.496118 3.573958 4.406372 0.000000 16 H 3.908836 3.804102 2.401444 3.544962 2.507752 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.530715 0.815487 -0.075826 2 6 0 -0.403986 -0.361388 0.278257 3 6 0 -1.833540 0.106356 0.405161 4 6 0 -2.814544 -0.252215 -0.395485 5 6 0 2.538862 -0.724504 -0.004363 6 6 0 1.998325 0.462977 -0.179110 7 1 0 0.206055 1.243524 -1.020337 8 1 0 -0.332378 -1.125434 -0.487214 9 1 0 -2.027419 0.793489 1.211430 10 1 0 -3.813487 0.119585 -0.269064 11 1 0 3.597488 -0.873097 -0.101397 12 1 0 2.637633 1.294015 -0.424614 13 1 0 1.962492 -1.595433 0.240272 14 1 0 -2.659901 -0.935363 -1.210488 15 1 0 0.415670 1.597463 0.671473 16 1 0 -0.081146 -0.799026 1.218133 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5755646 1.5410500 1.4516159 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.3653254768 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.690969418 A.U. after 8 cycles Convg = 0.6259D-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 0.000143269 -0.000057970 0.000236785 2 6 -0.000189848 0.000004185 -0.000260428 3 6 0.000044199 0.000019818 0.000159095 4 6 -0.000020223 -0.000036218 -0.000002300 5 6 0.000048125 -0.000070870 -0.000061413 6 6 -0.000103983 0.000059391 -0.000026172 7 1 0.000021519 0.000004870 -0.000000880 8 1 0.000020190 0.000016648 -0.000002801 9 1 -0.000021606 0.000013671 -0.000021601 10 1 0.000009983 -0.000004232 0.000002761 11 1 -0.000008494 -0.000011472 -0.000010615 12 1 0.000014512 0.000013686 0.000018617 13 1 0.000003516 -0.000006362 0.000013037 14 1 0.000001050 0.000017752 -0.000005074 15 1 0.000001585 -0.000000505 -0.000075883 16 1 0.000036206 0.000037608 0.000036871 ------------------------------------------------------------------- Cartesian Forces: Max 0.000260428 RMS 0.000072637 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000145483 RMS 0.000036993 Search for a local minimum. Step number 11 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 DE= -2.92D-06 DEPred=-2.96D-06 R= 9.88D-01 SS= 1.41D+00 RLast= 1.18D-02 DXNew= 1.4270D+00 3.5503D-02 Trust test= 9.88D-01 RLast= 1.18D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00215 0.01686 0.02153 0.02155 0.02156 Eigenvalues --- 0.02157 0.02159 0.03457 0.05156 0.05527 Eigenvalues --- 0.05639 0.06213 0.06665 0.09567 0.10347 Eigenvalues --- 0.13113 0.13418 0.15546 0.15991 0.16005 Eigenvalues --- 0.16024 0.16043 0.16154 0.21882 0.22025 Eigenvalues --- 0.24298 0.27018 0.32746 0.33738 0.34534 Eigenvalues --- 0.37113 0.37230 0.37231 0.37231 0.37255 Eigenvalues --- 0.37266 0.37278 0.39929 0.43384 0.46641 Eigenvalues --- 0.47342 0.66141 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-2.03728013D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.02137 -0.01035 -0.00026 -0.03062 0.01985 Iteration 1 RMS(Cart)= 0.00137429 RMS(Int)= 0.00000063 Iteration 2 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.91782 -0.00015 -0.00019 -0.00040 -0.00059 2.91723 R2 2.85893 0.00008 -0.00007 0.00021 0.00014 2.85907 R3 2.05340 -0.00002 0.00005 -0.00001 0.00004 2.05343 R4 2.05553 -0.00001 0.00005 0.00000 0.00005 2.05558 R5 2.85249 0.00013 -0.00001 0.00031 0.00030 2.85279 R6 2.04827 -0.00002 0.00005 -0.00004 0.00001 2.04829 R7 2.05200 0.00000 0.00005 0.00004 0.00009 2.05209 R8 2.48697 0.00001 -0.00002 -0.00001 -0.00004 2.48693 R9 2.03513 0.00000 -0.00002 -0.00001 -0.00002 2.03511 R10 2.02836 0.00001 0.00000 0.00002 0.00002 2.02838 R11 2.03076 -0.00002 0.00001 -0.00004 -0.00002 2.03074 R12 2.48758 0.00011 -0.00001 0.00020 0.00019 2.48777 R13 2.02843 0.00001 0.00000 0.00003 0.00003 2.02846 R14 2.02701 0.00001 0.00001 0.00002 0.00003 2.02704 R15 2.03496 0.00000 -0.00001 -0.00001 -0.00002 2.03493 A1 2.01009 -0.00008 0.00000 -0.00028 -0.00028 2.00982 A2 1.89516 0.00002 0.00007 0.00017 0.00024 1.89540 A3 1.90326 0.00003 0.00006 0.00019 0.00025 1.90351 A4 1.89894 0.00002 0.00002 -0.00003 -0.00001 1.89893 A5 1.89337 0.00000 0.00002 -0.00017 -0.00015 1.89323 A6 1.85708 0.00000 -0.00020 0.00015 -0.00005 1.85703 A7 1.93521 -0.00005 0.00008 -0.00022 -0.00014 1.93507 A8 1.91276 0.00003 0.00007 0.00027 0.00034 1.91309 A9 1.90255 0.00001 0.00004 0.00014 0.00018 1.90273 A10 1.91811 -0.00001 0.00001 -0.00017 -0.00016 1.91795 A11 1.91101 0.00001 0.00000 -0.00010 -0.00011 1.91090 A12 1.88339 0.00000 -0.00021 0.00010 -0.00011 1.88328 A13 2.17776 -0.00003 0.00007 -0.00008 -0.00001 2.17775 A14 2.01656 -0.00001 -0.00002 -0.00016 -0.00017 2.01639 A15 2.08876 0.00004 -0.00005 0.00023 0.00018 2.08894 A16 2.12669 0.00001 0.00000 0.00006 0.00006 2.12675 A17 2.12625 -0.00001 0.00004 -0.00006 -0.00002 2.12623 A18 2.03024 0.00001 -0.00005 0.00000 -0.00004 2.03020 A19 2.11514 0.00002 0.00001 0.00010 0.00011 2.11525 A20 2.14370 -0.00002 0.00004 -0.00007 -0.00003 2.14367 A21 2.02434 0.00000 -0.00005 -0.00003 -0.00008 2.02426 A22 2.21363 -0.00007 0.00008 -0.00023 -0.00015 2.21348 A23 1.99508 0.00001 -0.00004 -0.00002 -0.00006 1.99502 A24 2.07447 0.00006 -0.00003 0.00024 0.00021 2.07468 D1 3.10580 0.00003 0.00009 0.00131 0.00139 3.10719 D2 -1.05686 0.00001 0.00020 0.00113 0.00133 -1.05553 D3 1.00081 0.00004 0.00001 0.00149 0.00150 1.00231 D4 -1.04363 0.00001 0.00017 0.00121 0.00138 -1.04225 D5 1.07690 -0.00001 0.00028 0.00103 0.00132 1.07821 D6 3.13457 0.00003 0.00010 0.00139 0.00148 3.13606 D7 0.97308 0.00005 0.00000 0.00158 0.00159 0.97466 D8 3.09360 0.00003 0.00012 0.00140 0.00152 3.09512 D9 -1.13190 0.00006 -0.00007 0.00176 0.00169 -1.13021 D10 0.00443 0.00001 0.00003 0.00042 0.00045 0.00488 D11 -3.13956 0.00001 0.00004 0.00040 0.00044 -3.13912 D12 -2.12730 0.00001 -0.00008 0.00041 0.00033 -2.12697 D13 1.01189 0.00001 -0.00007 0.00040 0.00033 1.01222 D14 2.14245 0.00000 0.00014 0.00034 0.00048 2.14293 D15 -1.00154 0.00000 0.00014 0.00032 0.00047 -1.00107 D16 1.99535 0.00001 0.00002 0.00110 0.00112 1.99647 D17 -1.13049 0.00001 -0.00007 0.00119 0.00112 -1.12937 D18 -0.12203 0.00001 -0.00012 0.00102 0.00090 -0.12114 D19 3.03531 0.00001 -0.00022 0.00112 0.00089 3.03620 D20 -2.18788 0.00000 0.00013 0.00106 0.00119 -2.18669 D21 0.96946 0.00000 0.00003 0.00116 0.00119 0.97065 D22 -3.12789 -0.00001 -0.00017 -0.00007 -0.00024 -3.12814 D23 0.01634 0.00000 0.00025 -0.00013 0.00012 0.01646 D24 -0.00266 -0.00001 -0.00007 -0.00017 -0.00024 -0.00290 D25 3.14157 -0.00001 0.00035 -0.00023 0.00012 -3.14149 D26 3.14025 -0.00001 0.00001 -0.00036 -0.00035 3.13990 D27 0.00115 -0.00001 0.00001 -0.00035 -0.00034 0.00081 D28 -0.00108 0.00000 -0.00001 0.00021 0.00020 -0.00088 D29 -3.14017 0.00001 -0.00002 0.00022 0.00020 -3.13997 Item Value Threshold Converged? Maximum Force 0.000145 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.003430 0.001800 NO RMS Displacement 0.001374 0.001200 NO Predicted change in Energy=-3.601537D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.524763 1.371867 -0.205790 2 6 0 1.598708 0.284572 0.012238 3 6 0 2.227326 0.415808 1.378478 4 6 0 2.116794 -0.471616 2.343977 5 6 0 0.108196 0.524302 -2.554782 6 6 0 -0.136758 1.358683 -1.566398 7 1 0 -0.241044 1.260479 0.557031 8 1 0 1.150216 -0.696389 -0.094651 9 1 0 2.788347 1.319604 1.546395 10 1 0 2.574470 -0.324556 3.303682 11 1 0 -0.418910 0.596697 -3.487059 12 1 0 -0.881619 2.123984 -1.704533 13 1 0 0.834882 -0.261667 -2.485623 14 1 0 1.565467 -1.384810 2.213895 15 1 0 0.973301 2.350540 -0.050074 16 1 0 2.365059 0.386172 -0.750393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543731 0.000000 3 C 2.514493 1.509634 0.000000 4 C 3.526231 2.505442 1.316027 0.000000 5 C 2.531730 2.978034 4.469117 5.387407 0.000000 6 C 1.512957 2.580243 3.892326 4.870270 1.316471 7 H 1.086629 2.152646 2.735159 3.428225 3.216722 8 H 2.163614 1.083907 2.137114 2.632813 2.937368 9 H 2.862988 2.200039 1.076934 2.072580 4.963403 10 H 4.404037 3.486654 2.091664 1.073372 6.412851 11 H 3.501161 4.051331 5.541546 6.447640 1.073416 12 H 2.188566 3.533096 4.699825 5.667279 2.064374 13 H 2.821745 2.668542 4.162830 5.001241 1.072661 14 H 3.812770 2.763193 2.092416 1.074620 5.339347 15 H 1.087766 2.159454 2.712292 3.873451 3.218247 16 H 2.157517 1.085920 2.133528 3.220646 2.892807 6 7 8 9 10 6 C 0.000000 7 H 2.128255 0.000000 8 H 2.836488 2.487896 0.000000 9 H 4.271680 3.187404 3.072577 0.000000 10 H 5.822520 4.240701 3.703434 2.416001 0.000000 11 H 2.085466 4.102061 3.955080 6.012050 7.478181 12 H 1.076840 2.504126 3.830741 4.968321 6.559125 13 H 2.101094 3.568233 2.450544 4.751170 6.045343 14 H 4.971413 3.606416 2.444533 3.042178 1.824791 15 H 2.124912 1.741104 3.052386 2.627915 4.579035 16 H 2.805483 3.043936 1.754360 2.515096 4.121227 11 12 13 14 15 11 H 0.000000 12 H 2.392510 0.000000 13 H 1.819795 3.041021 0.000000 14 H 6.353345 5.801202 4.886786 0.000000 15 H 4.102082 2.495855 3.574170 4.407840 0.000000 16 H 3.909494 3.804116 2.402533 3.544394 2.507226 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.530772 0.815798 -0.076253 2 6 0 -0.403722 -0.360339 0.279458 3 6 0 -1.833555 0.107584 0.404442 4 6 0 -2.814191 -0.253617 -0.395441 5 6 0 2.538253 -0.725132 -0.004078 6 6 0 1.998290 0.462606 -0.179620 7 1 0 0.205985 1.242970 -1.021135 8 1 0 -0.331724 -1.126062 -0.484308 9 1 0 -2.027657 0.797133 1.208577 10 1 0 -3.813324 0.118182 -0.270436 11 1 0 3.596744 -0.874559 -0.101499 12 1 0 2.637815 1.293236 -0.425882 13 1 0 1.961399 -1.595593 0.241154 14 1 0 -2.659133 -0.939308 -1.208209 15 1 0 0.416424 1.598724 0.670195 16 1 0 -0.081613 -0.796126 1.220499 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5688885 1.5414278 1.4518152 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.3699694999 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.690969920 A.U. after 9 cycles Convg = 0.2111D-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 0.000027720 0.000020508 0.000131795 2 6 -0.000021433 -0.000071140 -0.000120921 3 6 0.000023922 0.000021183 0.000065591 4 6 0.000011675 -0.000053128 0.000011254 5 6 -0.000011864 -0.000017763 0.000033838 6 6 -0.000067425 -0.000011302 -0.000089469 7 1 0.000028135 -0.000009149 -0.000014521 8 1 -0.000001492 0.000034448 0.000001526 9 1 -0.000009425 0.000012222 -0.000002174 10 1 -0.000002011 0.000006640 -0.000001632 11 1 0.000003555 0.000012806 0.000000247 12 1 0.000005662 0.000006492 -0.000006638 13 1 0.000004694 0.000016108 0.000010441 14 1 -0.000012383 0.000014090 -0.000003567 15 1 0.000014477 -0.000027601 -0.000064784 16 1 0.000006194 0.000045587 0.000049014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000131795 RMS 0.000039449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000074917 RMS 0.000020652 Search for a local minimum. Step number 12 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 DE= -5.02D-07 DEPred=-3.60D-07 R= 1.39D+00 Trust test= 1.39D+00 RLast= 5.39D-03 DXMaxT set to 8.49D-01 ITU= 0 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00201 0.00751 0.02153 0.02155 0.02156 Eigenvalues --- 0.02158 0.02317 0.03636 0.05158 0.05503 Eigenvalues --- 0.05670 0.06188 0.06656 0.09911 0.10466 Eigenvalues --- 0.13105 0.13438 0.15735 0.15902 0.16006 Eigenvalues --- 0.16019 0.16065 0.16141 0.21677 0.22017 Eigenvalues --- 0.24704 0.26796 0.33714 0.34461 0.36891 Eigenvalues --- 0.37176 0.37223 0.37231 0.37231 0.37247 Eigenvalues --- 0.37269 0.38259 0.39775 0.41151 0.46896 Eigenvalues --- 0.51494 0.66993 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-1.00789527D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.90316 -0.85851 -0.05982 0.00845 0.00672 Iteration 1 RMS(Cart)= 0.00230844 RMS(Int)= 0.00000154 Iteration 2 RMS(Cart)= 0.00000235 RMS(Int)= 0.00000013 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.91723 -0.00001 -0.00049 -0.00014 -0.00063 2.91660 R2 2.85907 0.00007 0.00017 0.00023 0.00039 2.85947 R3 2.05343 -0.00003 0.00001 -0.00005 -0.00005 2.05338 R4 2.05558 -0.00003 0.00002 -0.00006 -0.00004 2.05554 R5 2.85279 0.00007 0.00032 0.00020 0.00052 2.85331 R6 2.04829 -0.00003 -0.00001 -0.00006 -0.00007 2.04821 R7 2.05209 -0.00003 0.00005 -0.00005 0.00001 2.05210 R8 2.48693 0.00003 -0.00006 0.00006 0.00000 2.48693 R9 2.03511 0.00001 -0.00002 -0.00001 -0.00002 2.03509 R10 2.02838 0.00000 0.00002 -0.00001 0.00001 2.02839 R11 2.03074 -0.00001 -0.00003 0.00001 -0.00002 2.03072 R12 2.48777 -0.00004 0.00015 -0.00023 -0.00007 2.48770 R13 2.02846 0.00000 0.00003 -0.00002 0.00001 2.02847 R14 2.02704 -0.00001 0.00003 -0.00003 -0.00001 2.02703 R15 2.03493 0.00000 -0.00001 -0.00003 -0.00004 2.03489 A1 2.00982 0.00002 -0.00029 0.00018 -0.00011 2.00971 A2 1.89540 -0.00001 0.00020 -0.00001 0.00019 1.89559 A3 1.90351 -0.00001 0.00022 -0.00014 0.00008 1.90359 A4 1.89893 -0.00001 -0.00001 -0.00010 -0.00011 1.89882 A5 1.89323 -0.00001 -0.00015 -0.00011 -0.00026 1.89297 A6 1.85703 0.00002 0.00005 0.00018 0.00023 1.85726 A7 1.93507 0.00001 -0.00016 0.00008 -0.00008 1.93499 A8 1.91309 -0.00001 0.00030 -0.00004 0.00027 1.91336 A9 1.90273 -0.00001 0.00015 -0.00004 0.00011 1.90284 A10 1.91795 -0.00001 -0.00015 -0.00013 -0.00028 1.91766 A11 1.91090 0.00000 -0.00013 -0.00005 -0.00018 1.91072 A12 1.88328 0.00002 -0.00001 0.00019 0.00018 1.88346 A13 2.17775 -0.00003 -0.00008 -0.00004 -0.00012 2.17763 A14 2.01639 0.00001 -0.00013 -0.00003 -0.00016 2.01623 A15 2.08894 0.00002 0.00021 0.00007 0.00028 2.08923 A16 2.12675 0.00000 0.00006 0.00000 0.00006 2.12681 A17 2.12623 -0.00001 -0.00004 -0.00001 -0.00006 2.12617 A18 2.03020 0.00001 -0.00002 0.00002 0.00000 2.03020 A19 2.11525 0.00000 0.00010 -0.00003 0.00007 2.11532 A20 2.14367 -0.00002 -0.00005 -0.00003 -0.00009 2.14359 A21 2.02426 0.00002 -0.00005 0.00006 0.00002 2.02428 A22 2.21348 -0.00004 -0.00021 -0.00004 -0.00025 2.21323 A23 1.99502 0.00002 -0.00002 0.00008 0.00006 1.99507 A24 2.07468 0.00002 0.00023 -0.00003 0.00019 2.07488 D1 3.10719 0.00002 0.00134 0.00154 0.00288 3.11007 D2 -1.05553 0.00001 0.00125 0.00139 0.00264 -1.05289 D3 1.00231 0.00003 0.00150 0.00158 0.00308 1.00539 D4 -1.04225 0.00001 0.00129 0.00152 0.00281 -1.03944 D5 1.07821 0.00000 0.00119 0.00138 0.00257 1.08079 D6 3.13606 0.00002 0.00145 0.00157 0.00301 3.13907 D7 0.97466 0.00003 0.00157 0.00166 0.00323 0.97789 D8 3.09512 0.00002 0.00148 0.00152 0.00300 3.09812 D9 -1.13021 0.00004 0.00173 0.00171 0.00343 -1.12678 D10 0.00488 0.00000 0.00039 0.00027 0.00066 0.00554 D11 -3.13912 0.00001 0.00039 0.00052 0.00091 -3.13821 D12 -2.12697 0.00001 0.00033 0.00024 0.00057 -2.12640 D13 1.01222 0.00001 0.00033 0.00049 0.00082 1.01304 D14 2.14293 -0.00001 0.00036 0.00013 0.00049 2.14342 D15 -1.00107 0.00000 0.00036 0.00038 0.00074 -1.00033 D16 1.99647 0.00000 0.00012 0.00119 0.00131 1.99778 D17 -1.12937 0.00000 0.00020 0.00112 0.00132 -1.12805 D18 -0.12114 0.00001 -0.00006 0.00127 0.00122 -0.11992 D19 3.03620 0.00001 0.00003 0.00120 0.00123 3.03743 D20 -2.18669 -0.00001 0.00013 0.00115 0.00128 -2.18542 D21 0.97065 -0.00001 0.00021 0.00108 0.00129 0.97194 D22 -3.12814 0.00000 0.00002 -0.00009 -0.00007 -3.12820 D23 0.01646 -0.00001 0.00050 -0.00043 0.00007 0.01653 D24 -0.00290 0.00000 -0.00006 -0.00002 -0.00008 -0.00299 D25 -3.14149 -0.00001 0.00042 -0.00036 0.00005 -3.14144 D26 3.13990 0.00001 -0.00029 0.00102 0.00074 3.14063 D27 0.00081 0.00001 -0.00029 0.00076 0.00048 0.00129 D28 -0.00088 -0.00001 0.00016 -0.00066 -0.00049 -0.00138 D29 -3.13997 -0.00001 0.00016 -0.00092 -0.00075 -3.14072 Item Value Threshold Converged? Maximum Force 0.000075 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.005488 0.001800 NO RMS Displacement 0.002308 0.001200 NO Predicted change in Energy=-3.843274D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.525825 1.373080 -0.206166 2 6 0 1.599560 0.286062 0.011919 3 6 0 2.226651 0.416192 1.379269 4 6 0 2.116303 -0.472933 2.343224 5 6 0 0.106823 0.522506 -2.553632 6 6 0 -0.136928 1.358529 -1.566391 7 1 0 -0.239431 1.262689 0.557316 8 1 0 1.151653 -0.694990 -0.096176 9 1 0 2.786118 1.320601 1.548978 10 1 0 2.572728 -0.326840 3.303679 11 1 0 -0.420355 0.594164 -3.485933 12 1 0 -0.881177 2.124293 -1.705084 13 1 0 0.833392 -0.263511 -2.483829 14 1 0 1.566465 -1.386703 2.210990 15 1 0 0.974661 2.351871 -0.052195 16 1 0 2.366909 0.388660 -0.749577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543398 0.000000 3 C 2.514369 1.509909 0.000000 4 C 3.526582 2.505610 1.316028 0.000000 5 C 2.531726 2.977620 4.469081 5.385918 0.000000 6 C 1.513164 2.580046 3.892483 4.869948 1.316432 7 H 1.086604 2.152474 2.733811 3.428022 3.216483 8 H 2.163486 1.083868 2.137121 2.632591 2.934801 9 H 2.862203 2.200168 1.076922 2.072739 4.964573 10 H 4.404379 3.486888 2.091702 1.073378 6.411721 11 H 3.501262 4.050920 5.541526 6.446115 1.073422 12 H 2.188774 3.532881 4.699941 5.667387 2.064438 13 H 2.821485 2.667921 4.162535 4.999016 1.072658 14 H 3.813395 2.763178 2.092376 1.074608 5.336409 15 H 1.087747 2.159207 2.713563 3.875681 3.218216 16 H 2.157306 1.085923 2.133640 3.220337 2.894912 6 7 8 9 10 6 C 0.000000 7 H 2.128339 0.000000 8 H 2.835297 2.488910 0.000000 9 H 4.272138 3.184445 3.072559 0.000000 10 H 5.822395 4.239970 3.703242 2.416314 0.000000 11 H 2.085479 4.102136 3.952667 6.013277 7.477006 12 H 1.076818 2.504527 3.830057 4.968289 6.559361 13 H 2.101006 3.567744 2.447111 4.752482 6.043554 14 H 4.970559 3.607655 2.444086 3.042255 1.824786 15 H 2.124889 1.741219 3.052315 2.628430 4.581615 16 H 2.806605 3.043831 1.754445 2.515473 4.121066 11 12 13 14 15 11 H 0.000000 12 H 2.392713 0.000000 13 H 1.819807 3.041020 0.000000 14 H 6.350293 5.801180 4.882652 0.000000 15 H 4.101971 2.495591 3.573937 4.410122 0.000000 16 H 3.911357 3.804666 2.405126 3.543669 2.505773 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.530947 0.816135 -0.076749 2 6 0 -0.403543 -0.358663 0.281938 3 6 0 -1.833869 0.109583 0.403336 4 6 0 -2.813573 -0.255872 -0.395758 5 6 0 2.537463 -0.726018 -0.003988 6 6 0 1.998386 0.461904 -0.180713 7 1 0 0.205719 1.241738 -1.022157 8 1 0 -0.330741 -1.127174 -0.478890 9 1 0 -2.028716 0.803003 1.203939 10 1 0 -3.812990 0.116128 -0.273608 11 1 0 3.595842 -0.876393 -0.101232 12 1 0 2.638289 1.291841 -0.428234 13 1 0 1.960022 -1.595537 0.243183 14 1 0 -2.657421 -0.945544 -1.204925 15 1 0 0.417922 1.600413 0.668453 16 1 0 -0.082785 -0.790896 1.225080 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5579337 1.5418093 1.4520308 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.3727940389 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.690970342 A.U. after 9 cycles Convg = 0.3181D-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 -0.000129338 0.000099697 -0.000022787 2 6 0.000151135 -0.000128217 0.000074644 3 6 -0.000033471 0.000009049 -0.000067745 4 6 0.000033147 -0.000036709 0.000007171 5 6 0.000054842 0.000022542 -0.000047575 6 6 -0.000007835 0.000000345 0.000026253 7 1 0.000020086 -0.000004294 -0.000000738 8 1 -0.000014446 0.000019209 -0.000009828 9 1 0.000003184 0.000007456 0.000022877 10 1 -0.000004664 0.000011128 -0.000005237 11 1 -0.000022361 -0.000010163 0.000017884 12 1 -0.000011197 0.000002687 -0.000005433 13 1 -0.000019789 -0.000007249 0.000013392 14 1 -0.000020219 0.000010030 0.000000626 15 1 0.000012158 -0.000020600 -0.000028927 16 1 -0.000011231 0.000025089 0.000025423 ------------------------------------------------------------------- Cartesian Forces: Max 0.000151135 RMS 0.000044194 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000137164 RMS 0.000021657 Search for a local minimum. Step number 13 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 DE= -4.22D-07 DEPred=-3.84D-07 R= 1.10D+00 Trust test= 1.10D+00 RLast= 9.77D-03 DXMaxT set to 8.49D-01 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00209 0.00520 0.02153 0.02154 0.02155 Eigenvalues --- 0.02166 0.02675 0.03731 0.05156 0.05374 Eigenvalues --- 0.05665 0.05738 0.06660 0.09965 0.10456 Eigenvalues --- 0.13110 0.13442 0.15698 0.15992 0.16015 Eigenvalues --- 0.16048 0.16085 0.16203 0.21610 0.22026 Eigenvalues --- 0.24359 0.27585 0.33715 0.34443 0.36585 Eigenvalues --- 0.37130 0.37230 0.37231 0.37232 0.37265 Eigenvalues --- 0.37270 0.37781 0.40915 0.46374 0.47365 Eigenvalues --- 0.51726 0.67047 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-6.45901911D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.94790 0.45475 -0.44964 0.02729 0.01969 Iteration 1 RMS(Cart)= 0.00103698 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.91660 0.00014 0.00003 0.00009 0.00012 2.91671 R2 2.85947 0.00000 0.00010 0.00003 0.00013 2.85960 R3 2.05338 -0.00001 -0.00004 -0.00002 -0.00005 2.05333 R4 2.05554 -0.00002 -0.00003 -0.00003 -0.00006 2.05549 R5 2.85331 -0.00005 0.00010 -0.00001 0.00009 2.85340 R6 2.04821 -0.00001 -0.00004 -0.00001 -0.00005 2.04816 R7 2.05210 -0.00002 -0.00002 -0.00004 -0.00006 2.05204 R8 2.48693 0.00001 0.00001 -0.00002 -0.00001 2.48693 R9 2.03509 0.00001 0.00000 0.00001 0.00001 2.03510 R10 2.02839 -0.00001 0.00001 -0.00001 -0.00001 2.02838 R11 2.03072 0.00000 -0.00002 0.00002 0.00000 2.03071 R12 2.48770 0.00001 0.00011 -0.00011 0.00000 2.48770 R13 2.02847 -0.00001 0.00001 -0.00002 -0.00001 2.02847 R14 2.02703 -0.00001 0.00000 -0.00002 -0.00001 2.02702 R15 2.03489 0.00001 0.00000 0.00001 0.00001 2.03490 A1 2.00971 0.00003 -0.00016 0.00016 0.00000 2.00971 A2 1.89559 -0.00002 0.00001 -0.00003 -0.00002 1.89557 A3 1.90359 -0.00002 0.00004 -0.00010 -0.00007 1.90353 A4 1.89882 0.00000 0.00000 0.00000 0.00000 1.89882 A5 1.89297 -0.00001 -0.00005 -0.00006 -0.00011 1.89286 A6 1.85726 0.00001 0.00018 0.00003 0.00021 1.85747 A7 1.93499 0.00002 -0.00016 0.00015 0.00000 1.93499 A8 1.91336 -0.00002 0.00005 -0.00010 -0.00005 1.91331 A9 1.90284 -0.00001 0.00001 -0.00007 -0.00005 1.90278 A10 1.91766 0.00000 -0.00006 0.00001 -0.00005 1.91762 A11 1.91072 0.00000 -0.00001 -0.00003 -0.00004 1.91068 A12 1.88346 0.00001 0.00017 0.00003 0.00020 1.88367 A13 2.17763 -0.00001 -0.00007 -0.00004 -0.00011 2.17752 A14 2.01623 0.00003 -0.00003 0.00012 0.00009 2.01631 A15 2.08923 -0.00001 0.00010 -0.00008 0.00002 2.08925 A16 2.12681 -0.00001 0.00002 -0.00004 -0.00003 2.12678 A17 2.12617 0.00000 -0.00005 0.00002 -0.00004 2.12614 A18 2.03020 0.00001 0.00004 0.00002 0.00006 2.03026 A19 2.11532 -0.00001 0.00004 -0.00006 -0.00002 2.11531 A20 2.14359 0.00000 -0.00007 0.00002 -0.00005 2.14354 A21 2.02428 0.00001 0.00003 0.00004 0.00006 2.02434 A22 2.21323 0.00001 -0.00014 0.00006 -0.00008 2.21315 A23 1.99507 0.00000 0.00001 0.00002 0.00003 1.99511 A24 2.07488 -0.00001 0.00013 -0.00008 0.00005 2.07493 D1 3.11007 0.00001 0.00031 0.00090 0.00121 3.11127 D2 -1.05289 0.00001 0.00017 0.00094 0.00111 -1.05178 D3 1.00539 0.00001 0.00041 0.00088 0.00129 1.00669 D4 -1.03944 0.00001 0.00021 0.00098 0.00119 -1.03825 D5 1.08079 0.00001 0.00007 0.00103 0.00110 1.08188 D6 3.13907 0.00001 0.00031 0.00097 0.00128 3.14035 D7 0.97789 0.00001 0.00045 0.00094 0.00139 0.97928 D8 3.09812 0.00001 0.00031 0.00098 0.00130 3.09942 D9 -1.12678 0.00001 0.00056 0.00092 0.00148 -1.12530 D10 0.00554 0.00000 0.00008 0.00016 0.00025 0.00579 D11 -3.13821 0.00000 0.00006 0.00009 0.00016 -3.13805 D12 -2.12640 0.00001 0.00018 0.00010 0.00028 -2.12612 D13 1.01304 0.00000 0.00016 0.00002 0.00018 1.01322 D14 2.14342 0.00000 -0.00001 0.00010 0.00008 2.14351 D15 -1.00033 -0.00001 -0.00003 0.00002 -0.00001 -1.00034 D16 1.99778 0.00000 0.00005 0.00002 0.00008 1.99785 D17 -1.12805 0.00000 0.00012 -0.00006 0.00006 -1.12799 D18 -0.11992 0.00001 0.00014 0.00004 0.00018 -0.11974 D19 3.03743 0.00001 0.00020 -0.00004 0.00016 3.03759 D20 -2.18542 -0.00001 -0.00003 0.00002 -0.00002 -2.18544 D21 0.97194 -0.00001 0.00003 -0.00007 -0.00004 0.97190 D22 -3.12820 0.00001 0.00001 0.00005 0.00006 -3.12815 D23 0.01653 -0.00002 0.00000 -0.00016 -0.00017 0.01636 D24 -0.00299 0.00001 -0.00006 0.00014 0.00008 -0.00291 D25 -3.14144 -0.00002 -0.00007 -0.00008 -0.00015 -3.14159 D26 3.14063 -0.00003 -0.00019 -0.00068 -0.00087 3.13976 D27 0.00129 -0.00002 -0.00017 -0.00061 -0.00078 0.00051 D28 -0.00138 0.00002 0.00012 0.00046 0.00058 -0.00080 D29 -3.14072 0.00002 0.00014 0.00053 0.00068 -3.14004 Item Value Threshold Converged? Maximum Force 0.000137 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.002590 0.001800 NO RMS Displacement 0.001037 0.001200 YES Predicted change in Energy=-1.205943D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.526273 1.373591 -0.206346 2 6 0 1.600235 0.286715 0.011766 3 6 0 2.226562 0.416318 1.379568 4 6 0 2.115925 -0.473454 2.342888 5 6 0 0.106495 0.522020 -2.553325 6 6 0 -0.136929 1.358539 -1.566424 7 1 0 -0.238711 1.263334 0.557387 8 1 0 1.152598 -0.694357 -0.096994 9 1 0 2.785660 1.320799 1.550155 10 1 0 2.571703 -0.327783 3.303709 11 1 0 -0.421487 0.592793 -3.485233 12 1 0 -0.881205 2.124268 -1.705216 13 1 0 0.832650 -0.264330 -2.483100 14 1 0 1.566316 -1.387231 2.209761 15 1 0 0.975148 2.352429 -0.052999 16 1 0 2.367963 0.390019 -0.749208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543459 0.000000 3 C 2.514453 1.509955 0.000000 4 C 3.526636 2.505578 1.316025 0.000000 5 C 2.531738 2.977637 4.469173 5.385321 0.000000 6 C 1.513235 2.580161 3.892653 4.869731 1.316432 7 H 1.086575 2.152489 2.733311 3.427646 3.216402 8 H 2.163481 1.083840 2.137108 2.632455 2.933848 9 H 2.862326 2.200273 1.076929 2.072755 4.965332 10 H 4.404423 3.486867 2.091680 1.073373 6.411260 11 H 3.501286 4.050932 5.541625 6.445335 1.073419 12 H 2.188863 3.533011 4.700127 5.667282 2.064470 13 H 2.821394 2.667807 4.162508 4.998069 1.072651 14 H 3.813318 2.763047 2.092351 1.074607 5.335101 15 H 1.087717 2.159190 2.714187 3.876502 3.218165 16 H 2.157297 1.085891 2.133629 3.220274 2.895945 6 7 8 9 10 6 C 0.000000 7 H 2.128380 0.000000 8 H 2.834871 2.489279 0.000000 9 H 4.272707 3.183663 3.072595 0.000000 10 H 5.822248 4.239382 3.703108 2.416309 0.000000 11 H 2.085466 4.101928 3.951540 6.014227 7.476388 12 H 1.076823 2.504671 3.829801 4.968792 6.559302 13 H 2.100972 3.567371 2.445566 4.753318 6.042804 14 H 4.969897 3.607486 2.443840 3.042253 1.824816 15 H 2.124851 1.741308 3.052266 2.629129 4.582577 16 H 2.807198 3.043783 1.754527 2.515530 4.121029 11 12 13 14 15 11 H 0.000000 12 H 2.392743 0.000000 13 H 1.819833 3.041020 0.000000 14 H 6.348608 5.800692 4.880791 0.000000 15 H 4.102090 2.495581 3.573951 4.410739 0.000000 16 H 3.912542 3.805083 2.406604 3.543551 2.505133 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.531031 0.816283 -0.076892 2 6 0 -0.403592 -0.358086 0.283111 3 6 0 -1.834068 0.110241 0.402993 4 6 0 -2.813221 -0.256679 -0.396100 5 6 0 2.537225 -0.726294 -0.003836 6 6 0 1.998434 0.461675 -0.181105 7 1 0 0.205539 1.241135 -1.022515 8 1 0 -0.330336 -1.127675 -0.476544 9 1 0 -2.029497 0.804936 1.202357 10 1 0 -3.812747 0.115418 -0.275186 11 1 0 3.595437 -0.877169 -0.102082 12 1 0 2.638452 1.291302 -0.429391 13 1 0 1.959510 -1.595575 0.243504 14 1 0 -2.656394 -0.947544 -1.204117 15 1 0 0.418521 1.601053 0.667826 16 1 0 -0.083338 -0.788721 1.227119 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5523939 1.5419261 1.4521214 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.3714839874 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.690970453 A.U. after 8 cycles Convg = 0.6004D-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 -0.000105439 0.000082852 -0.000075111 2 6 0.000129572 -0.000074440 0.000109425 3 6 -0.000043703 0.000006880 -0.000093101 4 6 0.000021616 -0.000022270 0.000015275 5 6 -0.000034259 -0.000038535 -0.000003291 6 6 0.000022625 -0.000005094 0.000051423 7 1 0.000006988 0.000005738 0.000008261 8 1 -0.000007940 0.000001388 -0.000014507 9 1 0.000000427 0.000001614 0.000016505 10 1 -0.000001601 0.000003654 -0.000001826 11 1 0.000013552 0.000015915 -0.000003630 12 1 -0.000004169 0.000001616 -0.000003997 13 1 0.000011080 0.000013315 -0.000006769 14 1 -0.000011788 0.000004109 0.000003833 15 1 0.000009825 -0.000003400 -0.000000916 16 1 -0.000006786 0.000006660 -0.000001576 ------------------------------------------------------------------- Cartesian Forces: Max 0.000129572 RMS 0.000040188 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000111321 RMS 0.000018334 Search for a local minimum. Step number 14 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 DE= -1.12D-07 DEPred=-1.21D-07 R= 9.25D-01 Trust test= 9.25D-01 RLast= 4.13D-03 DXMaxT set to 8.49D-01 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00203 0.00373 0.02152 0.02154 0.02156 Eigenvalues --- 0.02166 0.03684 0.04551 0.05195 0.05471 Eigenvalues --- 0.05576 0.05828 0.06658 0.09824 0.10410 Eigenvalues --- 0.13126 0.13469 0.15609 0.15998 0.16018 Eigenvalues --- 0.16047 0.16091 0.16282 0.21762 0.22060 Eigenvalues --- 0.24709 0.27738 0.33711 0.34418 0.35912 Eigenvalues --- 0.37125 0.37231 0.37232 0.37232 0.37264 Eigenvalues --- 0.37270 0.37656 0.40726 0.46938 0.48150 Eigenvalues --- 0.50420 0.67732 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-3.93240268D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.98331 0.24117 -0.43597 0.16118 0.05031 Iteration 1 RMS(Cart)= 0.00048934 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.91671 0.00011 0.00008 0.00016 0.00024 2.91696 R2 2.85960 -0.00003 0.00007 -0.00008 -0.00001 2.85959 R3 2.05333 0.00000 -0.00003 0.00001 -0.00002 2.05331 R4 2.05549 0.00000 -0.00003 0.00002 -0.00002 2.05547 R5 2.85340 -0.00007 0.00004 -0.00012 -0.00008 2.85332 R6 2.04816 0.00000 -0.00003 0.00002 -0.00001 2.04815 R7 2.05204 0.00000 -0.00003 0.00001 -0.00003 2.05201 R8 2.48693 0.00002 0.00003 -0.00001 0.00002 2.48695 R9 2.03510 0.00000 0.00000 0.00002 0.00002 2.03512 R10 2.02838 0.00000 0.00000 0.00000 -0.00001 2.02838 R11 2.03071 0.00000 0.00000 0.00000 0.00000 2.03071 R12 2.48770 0.00001 -0.00004 0.00010 0.00006 2.48776 R13 2.02847 0.00000 0.00000 0.00000 0.00000 2.02846 R14 2.02702 0.00000 -0.00001 0.00001 -0.00001 2.02701 R15 2.03490 0.00000 0.00000 0.00002 0.00002 2.03492 A1 2.00971 0.00001 0.00002 -0.00004 -0.00003 2.00969 A2 1.89557 -0.00001 -0.00004 0.00001 -0.00003 1.89554 A3 1.90353 -0.00001 -0.00006 0.00001 -0.00005 1.90348 A4 1.89882 0.00000 -0.00002 0.00005 0.00003 1.89885 A5 1.89286 0.00000 -0.00002 0.00002 0.00000 1.89286 A6 1.85747 0.00000 0.00013 -0.00004 0.00009 1.85755 A7 1.93499 0.00001 -0.00004 0.00004 0.00001 1.93499 A8 1.91331 -0.00001 -0.00005 -0.00002 -0.00007 1.91323 A9 1.90278 -0.00001 -0.00004 -0.00004 -0.00008 1.90270 A10 1.91762 0.00000 -0.00003 0.00005 0.00002 1.91764 A11 1.91068 0.00000 0.00002 0.00002 0.00004 1.91072 A12 1.88367 0.00000 0.00014 -0.00006 0.00008 1.88375 A13 2.17752 0.00000 -0.00003 0.00000 -0.00003 2.17748 A14 2.01631 0.00001 0.00001 0.00009 0.00010 2.01641 A15 2.08925 -0.00002 0.00003 -0.00009 -0.00006 2.08919 A16 2.12678 0.00000 0.00000 -0.00003 -0.00003 2.12675 A17 2.12614 0.00000 -0.00002 0.00001 -0.00001 2.12613 A18 2.03026 0.00000 0.00003 0.00002 0.00004 2.03030 A19 2.11531 -0.00001 -0.00001 -0.00001 -0.00002 2.11528 A20 2.14354 0.00000 -0.00003 0.00002 -0.00002 2.14352 A21 2.02434 0.00000 0.00004 0.00000 0.00004 2.02438 A22 2.21315 0.00002 -0.00004 0.00004 0.00000 2.21316 A23 1.99511 -0.00001 0.00003 -0.00004 -0.00001 1.99510 A24 2.07493 -0.00001 0.00001 0.00000 0.00000 2.07493 D1 3.11127 0.00001 0.00025 0.00048 0.00073 3.11201 D2 -1.05178 0.00001 0.00016 0.00056 0.00072 -1.05106 D3 1.00669 0.00000 0.00028 0.00045 0.00073 1.00741 D4 -1.03825 0.00001 0.00021 0.00052 0.00073 -1.03752 D5 1.08188 0.00001 0.00012 0.00060 0.00072 1.08260 D6 3.14035 0.00000 0.00023 0.00049 0.00072 3.14107 D7 0.97928 0.00000 0.00031 0.00048 0.00079 0.98007 D8 3.09942 0.00001 0.00022 0.00056 0.00078 3.10019 D9 -1.12530 0.00000 0.00033 0.00045 0.00078 -1.12452 D10 0.00579 0.00000 0.00002 -0.00008 -0.00006 0.00573 D11 -3.13805 0.00000 0.00007 -0.00004 0.00003 -3.13802 D12 -2.12612 0.00000 0.00007 -0.00010 -0.00003 -2.12615 D13 1.01322 0.00000 0.00013 -0.00006 0.00007 1.01329 D14 2.14351 -0.00001 -0.00006 -0.00009 -0.00015 2.14336 D15 -1.00034 0.00000 -0.00001 -0.00005 -0.00005 -1.00039 D16 1.99785 0.00000 0.00012 0.00013 0.00025 1.99811 D17 -1.12799 0.00000 0.00013 0.00008 0.00021 -1.12778 D18 -0.11974 0.00000 0.00023 0.00010 0.00032 -0.11942 D19 3.03759 0.00000 0.00023 0.00005 0.00028 3.03788 D20 -2.18544 0.00000 0.00006 0.00012 0.00019 -2.18525 D21 0.97190 0.00000 0.00007 0.00008 0.00015 0.97205 D22 -3.12815 0.00000 -0.00007 0.00005 -0.00002 -3.12816 D23 0.01636 -0.00001 -0.00026 -0.00003 -0.00030 0.01606 D24 -0.00291 0.00000 -0.00007 0.00010 0.00003 -0.00288 D25 -3.14159 -0.00001 -0.00027 0.00001 -0.00025 3.14134 D26 3.13976 0.00002 0.00023 0.00012 0.00034 3.14010 D27 0.00051 0.00002 0.00017 0.00007 0.00025 0.00076 D28 -0.00080 -0.00001 -0.00015 -0.00011 -0.00026 -0.00105 D29 -3.14004 -0.00002 -0.00020 -0.00015 -0.00035 -3.14040 Item Value Threshold Converged? Maximum Force 0.000111 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.001200 0.001800 YES RMS Displacement 0.000489 0.001200 YES Predicted change in Energy=-5.140756D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5435 -DE/DX = 0.0001 ! ! R2 R(1,6) 1.5132 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0866 -DE/DX = 0.0 ! ! R4 R(1,15) 1.0877 -DE/DX = 0.0 ! ! R5 R(2,3) 1.51 -DE/DX = -0.0001 ! ! R6 R(2,8) 1.0838 -DE/DX = 0.0 ! ! R7 R(2,16) 1.0859 -DE/DX = 0.0 ! ! R8 R(3,4) 1.316 -DE/DX = 0.0 ! ! R9 R(3,9) 1.0769 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0734 -DE/DX = 0.0 ! ! R11 R(4,14) 1.0746 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3164 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0734 -DE/DX = 0.0 ! ! R14 R(5,13) 1.0727 -DE/DX = 0.0 ! ! R15 R(6,12) 1.0768 -DE/DX = 0.0 ! ! A1 A(2,1,6) 115.1482 -DE/DX = 0.0 ! ! A2 A(2,1,7) 108.6082 -DE/DX = 0.0 ! ! A3 A(2,1,15) 109.0641 -DE/DX = 0.0 ! ! A4 A(6,1,7) 108.7947 -DE/DX = 0.0 ! ! A5 A(6,1,15) 108.4529 -DE/DX = 0.0 ! ! A6 A(7,1,15) 106.425 -DE/DX = 0.0 ! ! A7 A(1,2,3) 110.8665 -DE/DX = 0.0 ! ! A8 A(1,2,8) 109.6245 -DE/DX = 0.0 ! ! A9 A(1,2,16) 109.0214 -DE/DX = 0.0 ! ! A10 A(3,2,8) 109.8714 -DE/DX = 0.0 ! ! A11 A(3,2,16) 109.474 -DE/DX = 0.0 ! ! A12 A(8,2,16) 107.9261 -DE/DX = 0.0 ! ! A13 A(2,3,4) 124.7625 -DE/DX = 0.0 ! ! A14 A(2,3,9) 115.5262 -DE/DX = 0.0 ! ! A15 A(4,3,9) 119.7052 -DE/DX = 0.0 ! ! A16 A(3,4,10) 121.8557 -DE/DX = 0.0 ! ! A17 A(3,4,14) 121.8186 -DE/DX = 0.0 ! ! A18 A(10,4,14) 116.3254 -DE/DX = 0.0 ! ! A19 A(6,5,11) 121.1981 -DE/DX = 0.0 ! ! A20 A(6,5,13) 122.8157 -DE/DX = 0.0 ! ! A21 A(11,5,13) 115.9862 -DE/DX = 0.0 ! ! A22 A(1,6,5) 126.8042 -DE/DX = 0.0 ! ! A23 A(1,6,12) 114.3112 -DE/DX = 0.0 ! ! A24 A(5,6,12) 118.8845 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 178.2628 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -60.2625 -DE/DX = 0.0 ! ! D3 D(6,1,2,16) 57.6789 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -59.4873 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) 61.9873 -DE/DX = 0.0 ! ! D6 D(7,1,2,16) 179.9287 -DE/DX = 0.0 ! ! D7 D(15,1,2,3) 56.1089 -DE/DX = 0.0 ! ! D8 D(15,1,2,8) 177.5835 -DE/DX = 0.0 ! ! D9 D(15,1,2,16) -64.4751 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 0.3319 -DE/DX = 0.0 ! ! D11 D(2,1,6,12) -179.7972 -DE/DX = 0.0 ! ! D12 D(7,1,6,5) -121.8177 -DE/DX = 0.0 ! ! D13 D(7,1,6,12) 58.0532 -DE/DX = 0.0 ! ! D14 D(15,1,6,5) 122.814 -DE/DX = 0.0 ! ! D15 D(15,1,6,12) -57.3151 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 114.4686 -DE/DX = 0.0 ! ! D17 D(1,2,3,9) -64.6293 -DE/DX = 0.0 ! ! D18 D(8,2,3,4) -6.8608 -DE/DX = 0.0 ! ! D19 D(8,2,3,9) 174.0413 -DE/DX = 0.0 ! ! D20 D(16,2,3,4) -125.2162 -DE/DX = 0.0 ! ! D21 D(16,2,3,9) 55.6858 -DE/DX = 0.0 ! ! D22 D(2,3,4,10) -179.2296 -DE/DX = 0.0 ! ! D23 D(2,3,4,14) 0.9374 -DE/DX = 0.0 ! ! D24 D(9,3,4,10) -0.1667 -DE/DX = 0.0 ! ! D25 D(9,3,4,14) 180.0002 -DE/DX = 0.0 ! ! D26 D(11,5,6,1) 179.895 -DE/DX = 0.0 ! ! D27 D(11,5,6,12) 0.0294 -DE/DX = 0.0 ! ! D28 D(13,5,6,1) -0.0457 -DE/DX = 0.0 ! ! D29 D(13,5,6,12) -179.9113 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.526273 1.373591 -0.206346 2 6 0 1.600235 0.286715 0.011766 3 6 0 2.226562 0.416318 1.379568 4 6 0 2.115925 -0.473454 2.342888 5 6 0 0.106495 0.522020 -2.553325 6 6 0 -0.136929 1.358539 -1.566424 7 1 0 -0.238711 1.263334 0.557387 8 1 0 1.152598 -0.694357 -0.096994 9 1 0 2.785660 1.320799 1.550155 10 1 0 2.571703 -0.327783 3.303709 11 1 0 -0.421487 0.592793 -3.485233 12 1 0 -0.881205 2.124268 -1.705216 13 1 0 0.832650 -0.264330 -2.483100 14 1 0 1.566316 -1.387231 2.209761 15 1 0 0.975148 2.352429 -0.052999 16 1 0 2.367963 0.390019 -0.749208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543459 0.000000 3 C 2.514453 1.509955 0.000000 4 C 3.526636 2.505578 1.316025 0.000000 5 C 2.531738 2.977637 4.469173 5.385321 0.000000 6 C 1.513235 2.580161 3.892653 4.869731 1.316432 7 H 1.086575 2.152489 2.733311 3.427646 3.216402 8 H 2.163481 1.083840 2.137108 2.632455 2.933848 9 H 2.862326 2.200273 1.076929 2.072755 4.965332 10 H 4.404423 3.486867 2.091680 1.073373 6.411260 11 H 3.501286 4.050932 5.541625 6.445335 1.073419 12 H 2.188863 3.533011 4.700127 5.667282 2.064470 13 H 2.821394 2.667807 4.162508 4.998069 1.072651 14 H 3.813318 2.763047 2.092351 1.074607 5.335101 15 H 1.087717 2.159190 2.714187 3.876502 3.218165 16 H 2.157297 1.085891 2.133629 3.220274 2.895945 6 7 8 9 10 6 C 0.000000 7 H 2.128380 0.000000 8 H 2.834871 2.489279 0.000000 9 H 4.272707 3.183663 3.072595 0.000000 10 H 5.822248 4.239382 3.703108 2.416309 0.000000 11 H 2.085466 4.101928 3.951540 6.014227 7.476388 12 H 1.076823 2.504671 3.829801 4.968792 6.559302 13 H 2.100972 3.567371 2.445566 4.753318 6.042804 14 H 4.969897 3.607486 2.443840 3.042253 1.824816 15 H 2.124851 1.741308 3.052266 2.629129 4.582577 16 H 2.807198 3.043783 1.754527 2.515530 4.121029 11 12 13 14 15 11 H 0.000000 12 H 2.392743 0.000000 13 H 1.819833 3.041020 0.000000 14 H 6.348608 5.800692 4.880791 0.000000 15 H 4.102090 2.495581 3.573951 4.410739 0.000000 16 H 3.912542 3.805083 2.406604 3.543551 2.505133 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.531031 0.816283 -0.076892 2 6 0 -0.403592 -0.358086 0.283111 3 6 0 -1.834068 0.110241 0.402993 4 6 0 -2.813221 -0.256679 -0.396100 5 6 0 2.537225 -0.726294 -0.003836 6 6 0 1.998434 0.461675 -0.181105 7 1 0 0.205539 1.241135 -1.022515 8 1 0 -0.330336 -1.127675 -0.476544 9 1 0 -2.029497 0.804936 1.202357 10 1 0 -3.812747 0.115418 -0.275186 11 1 0 3.595437 -0.877169 -0.102082 12 1 0 2.638452 1.291302 -0.429391 13 1 0 1.959510 -1.595575 0.243504 14 1 0 -2.656394 -0.947544 -1.204117 15 1 0 0.418521 1.601053 0.667826 16 1 0 -0.083338 -0.788721 1.227119 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5523939 1.5419261 1.4521214 ********************************************************************** 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 -- -11.17386 -11.17284 -11.16970 -11.16686 -11.15759 Alpha occ. eigenvalues -- -11.15600 -1.10020 -1.05217 -0.97382 -0.87777 Alpha occ. eigenvalues -- -0.76264 -0.74046 -0.65815 -0.64114 -0.60018 Alpha occ. eigenvalues -- -0.59727 -0.56295 -0.50649 -0.50333 -0.48489 Alpha occ. eigenvalues -- -0.46499 -0.36351 -0.36032 Alpha virt. eigenvalues -- 0.19059 0.19467 0.27720 0.29552 0.30169 Alpha virt. eigenvalues -- 0.31642 0.33335 0.34887 0.37021 0.37759 Alpha virt. eigenvalues -- 0.38549 0.40316 0.42090 0.51826 0.52917 Alpha virt. eigenvalues -- 0.60224 0.61154 0.87160 0.89737 0.92704 Alpha virt. eigenvalues -- 0.96647 0.97539 0.99313 1.03593 1.07126 Alpha virt. eigenvalues -- 1.07816 1.09912 1.11736 1.12618 1.13442 Alpha virt. eigenvalues -- 1.17592 1.20399 1.29479 1.33206 1.33783 Alpha virt. eigenvalues -- 1.36370 1.39255 1.39778 1.40956 1.43590 Alpha virt. eigenvalues -- 1.44923 1.49755 1.62185 1.63107 1.67528 Alpha virt. eigenvalues -- 1.73406 1.76183 1.99735 2.08595 2.22877 Alpha virt. eigenvalues -- 2.62215 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.454950 0.242977 -0.087256 0.000870 -0.070866 0.270232 2 C 0.242977 5.442651 0.282054 -0.080881 -0.005002 -0.065728 3 C -0.087256 0.282054 5.262746 0.545327 -0.000019 0.003913 4 C 0.000870 -0.080881 0.545327 5.196007 0.000000 -0.000027 5 C -0.070866 -0.005002 -0.000019 0.000000 5.208926 0.546088 6 C 0.270232 -0.065728 0.003913 -0.000027 0.546088 5.243230 7 H 0.381407 -0.043921 0.000281 0.000935 0.000881 -0.046843 8 H -0.042662 0.391873 -0.048443 0.001751 0.000920 -0.000166 9 H -0.000212 -0.040226 0.398007 -0.041033 0.000000 -0.000039 10 H -0.000070 0.002643 -0.051228 0.395940 0.000000 0.000001 11 H 0.002538 0.000052 0.000000 0.000000 0.397236 -0.051172 12 H -0.041544 0.002252 -0.000037 0.000000 -0.044303 0.403690 13 H -0.002893 0.000924 0.000034 -0.000001 0.398961 -0.051098 14 H 0.000070 -0.001945 -0.054690 0.399762 0.000000 -0.000002 15 H 0.384091 -0.045001 -0.000295 0.000222 0.001097 -0.048988 16 H -0.049101 0.385763 -0.046777 0.001045 0.000798 0.000397 7 8 9 10 11 12 1 C 0.381407 -0.042662 -0.000212 -0.000070 0.002538 -0.041544 2 C -0.043921 0.391873 -0.040226 0.002643 0.000052 0.002252 3 C 0.000281 -0.048443 0.398007 -0.051228 0.000000 -0.000037 4 C 0.000935 0.001751 -0.041033 0.395940 0.000000 0.000000 5 C 0.000881 0.000920 0.000000 0.000000 0.397236 -0.044303 6 C -0.046843 -0.000166 -0.000039 0.000001 -0.051172 0.403690 7 H 0.503657 -0.002027 0.000201 -0.000011 -0.000050 -0.000696 8 H -0.002027 0.493017 0.002179 0.000056 -0.000016 -0.000008 9 H 0.000201 0.002179 0.459682 -0.002104 0.000000 0.000000 10 H -0.000011 0.000056 -0.002104 0.466395 0.000000 0.000000 11 H -0.000050 -0.000016 0.000000 0.000000 0.465276 -0.002686 12 H -0.000696 -0.000008 0.000000 0.000000 -0.002686 0.461645 13 H 0.000058 0.000387 0.000000 0.000000 -0.022206 0.002226 14 H 0.000070 0.002216 0.002308 -0.021592 0.000000 0.000000 15 H -0.027951 0.003087 0.001524 0.000000 -0.000052 -0.000786 16 H 0.003379 -0.024285 -0.000627 -0.000061 -0.000017 -0.000012 13 14 15 16 1 C -0.002893 0.000070 0.384091 -0.049101 2 C 0.000924 -0.001945 -0.045001 0.385763 3 C 0.000034 -0.054690 -0.000295 -0.046777 4 C -0.000001 0.399762 0.000222 0.001045 5 C 0.398961 0.000000 0.001097 0.000798 6 C -0.051098 -0.000002 -0.048988 0.000397 7 H 0.000058 0.000070 -0.027951 0.003379 8 H 0.000387 0.002216 0.003087 -0.024285 9 H 0.000000 0.002308 0.001524 -0.000627 10 H 0.000000 -0.021592 0.000000 -0.000061 11 H -0.022206 0.000000 -0.000052 -0.000017 12 H 0.002226 0.000000 -0.000786 -0.000012 13 H 0.464374 0.000000 0.000055 0.000506 14 H 0.000000 0.468388 0.000004 0.000060 15 H 0.000055 0.000004 0.515703 -0.001957 16 H 0.000506 0.000060 -0.001957 0.505891 Mulliken atomic charges: 1 1 C -0.442529 2 C -0.468486 3 C -0.203616 4 C -0.419918 5 C -0.434715 6 C -0.203488 7 H 0.230630 8 H 0.222121 9 H 0.220340 10 H 0.210031 11 H 0.211096 12 H 0.220259 13 H 0.208674 14 H 0.205353 15 H 0.219248 16 H 0.225000 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007349 2 C -0.021364 3 C 0.016724 4 C -0.004534 5 C -0.014946 6 C 0.016771 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 851.0037 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0279 Y= 0.2906 Z= 0.0428 Tot= 0.2950 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.4138 YY= -38.1409 ZZ= -40.2054 XY= -0.2790 XZ= -0.0034 YZ= 0.8505 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5062 YY= 0.7791 ZZ= -1.2854 XY= -0.2790 XZ= -0.0034 YZ= 0.8505 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.5960 YYY= 0.0914 ZZZ= 0.7267 XYY= 4.5136 XXY= 2.5084 XXZ= -3.7471 XZZ= -4.2776 YZZ= 0.6304 YYZ= -0.0381 XYZ= -5.0244 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -892.0148 YYYY= -142.4062 ZZZZ= -81.5173 XXXY= -13.2665 XXXZ= 0.6724 YYYX= -0.3502 YYYZ= 1.4812 ZZZX= 1.0786 ZZZY= 1.8028 XXYY= -182.6137 XXZZ= -185.1395 YYZZ= -35.7209 XXYZ= 5.6982 YYXZ= 0.7665 ZZXY= 1.9091 N-N= 2.153714839874D+02 E-N=-9.689105182139D+02 KE= 2.312798874308D+02 1|1|UNPC-CHWS-LAP72|FOpt|RHF|3-21G|C6H10|ECM10|27-Nov-2012|0||# opt hf /3-21g geom=connectivity||anti hexadiene opt 2||0,1|C,0.5262734456,1.3 735908247,-0.2063455764|C,1.6002346921,0.2867151297,0.0117664277|C,2.2 265622146,0.4163176991,1.3795680404|C,2.1159245657,-0.4734540355,2.342 8884177|C,0.1064949615,0.5220199537,-2.5533246812|C,-0.1369293519,1.35 8539373,-1.5664244275|H,-0.2387107227,1.2633343055,0.5573874722|H,1.15 25981601,-0.6943568873,-0.0969935884|H,2.7856600474,1.3207986456,1.550 1552629|H,2.5717033749,-0.3277833482,3.303708601|H,-0.4214870091,0.592 7934005,-3.4852334708|H,-0.8812045399,2.1242677783,-1.7052155605|H,0.8 326503884,-0.2643304804,-2.4830999311|H,1.5663164093,-1.3872305286,2.2 097614558|H,0.9751483833,2.3524292908,-0.0529992679|H,2.3679628607,0.3 900190491,-0.749207504||Version=EM64W-G09RevC.01|State=1-A|HF=-231.690 9705|RMSD=6.004e-009|RMSF=4.019e-005|Dipole=-0.0240744,0.1095609,0.029 7878|Quadrupole=-0.9025941,0.6752921,0.227302,-0.0487927,0.6100483,0.3 199478|PG=C01 [X(C6H10)]||@ HE THAT FOLLOWS NATURE IS NEVER LOST. -- BACON Job cpu time: 0 days 0 hours 2 minutes 16.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 27 15:01:14 2012.