Entering Link 1 = C:\G09W\l1.exe PID= 3992. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 22-Mar-2011 ****************************************** %chk=F:\Computational Lab\3rdyearlab\Mod3\chairirc3.chk -------------------------------------- # opt b3lyp/6-31g(d) geom=connectivity -------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 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; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.7263 -1.09843 -0.27397 H 1.20115 -2.03516 0.0043 H 0.70342 -1.05203 -1.35746 C 1.52824 0.05226 0.27922 C 2.00519 1.05185 -0.43011 H 1.69355 0.02758 1.34219 H 2.5617 1.85164 0.02029 H 1.85583 1.11494 -1.49179 C -0.72754 -1.09795 0.27459 H -1.2029 -2.03451 -0.0034 H -0.70484 -1.05106 1.35805 C -1.52823 0.05303 -0.27943 C -2.00498 1.0536 0.43035 H -1.69176 0.02826 -1.34402 H -2.55959 1.85388 -0.0211 H -1.85561 1.11696 1.49231 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0865 estimate D2E/DX2 ! ! R2 R(1,3) 1.0847 estimate D2E/DX2 ! ! R3 R(1,4) 1.5077 estimate D2E/DX2 ! ! R4 R(1,9) 1.5539 estimate D2E/DX2 ! ! R5 R(4,5) 1.3152 estimate D2E/DX2 ! ! R6 R(4,6) 1.076 estimate D2E/DX2 ! ! R7 R(5,7) 1.0734 estimate D2E/DX2 ! ! R8 R(5,8) 1.074 estimate D2E/DX2 ! ! R9 R(9,10) 1.0865 estimate D2E/DX2 ! ! R10 R(9,11) 1.0847 estimate D2E/DX2 ! ! R11 R(9,12) 1.5076 estimate D2E/DX2 ! ! R12 R(12,13) 1.3161 estimate D2E/DX2 ! ! R13 R(12,14) 1.0774 estimate D2E/DX2 ! ! R14 R(13,15) 1.0732 estimate D2E/DX2 ! ! R15 R(13,16) 1.0743 estimate D2E/DX2 ! ! A1 A(2,1,3) 107.5739 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.3642 estimate D2E/DX2 ! ! A3 A(2,1,9) 108.5889 estimate D2E/DX2 ! ! A4 A(3,1,4) 110.1853 estimate D2E/DX2 ! ! A5 A(3,1,9) 109.444 estimate D2E/DX2 ! ! A6 A(4,1,9) 111.5848 estimate D2E/DX2 ! ! A7 A(1,4,5) 125.1032 estimate D2E/DX2 ! ! A8 A(1,4,6) 115.2563 estimate D2E/DX2 ! ! A9 A(5,4,6) 119.6359 estimate D2E/DX2 ! ! A10 A(4,5,7) 121.8701 estimate D2E/DX2 ! ! A11 A(4,5,8) 121.8265 estimate D2E/DX2 ! ! A12 A(7,5,8) 116.303 estimate D2E/DX2 ! ! A13 A(1,9,10) 108.5883 estimate D2E/DX2 ! ! A14 A(1,9,11) 109.4542 estimate D2E/DX2 ! ! A15 A(1,9,12) 111.5564 estimate D2E/DX2 ! ! A16 A(10,9,11) 107.5774 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.3729 estimate D2E/DX2 ! ! A18 A(11,9,12) 110.1928 estimate D2E/DX2 ! ! A19 A(9,12,13) 125.0723 estimate D2E/DX2 ! ! A20 A(9,12,14) 115.2266 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.6956 estimate D2E/DX2 ! ! A22 A(12,13,15) 121.8184 estimate D2E/DX2 ! ! A23 A(12,13,16) 121.8417 estimate D2E/DX2 ! ! A24 A(15,13,16) 116.339 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 125.1393 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -55.6523 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 7.0927 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -173.6989 estimate D2E/DX2 ! ! D5 D(9,1,4,5) -114.7009 estimate D2E/DX2 ! ! D6 D(9,1,4,6) 64.5075 estimate D2E/DX2 ! ! D7 D(2,1,9,10) -49.1112 estimate D2E/DX2 ! ! D8 D(2,1,9,11) 68.0631 estimate D2E/DX2 ! ! D9 D(2,1,9,12) -169.7184 estimate D2E/DX2 ! ! D10 D(3,1,9,10) 68.0534 estimate D2E/DX2 ! ! D11 D(3,1,9,11) -174.7723 estimate D2E/DX2 ! ! D12 D(3,1,9,12) -52.5538 estimate D2E/DX2 ! ! D13 D(4,1,9,10) -169.7257 estimate D2E/DX2 ! ! D14 D(4,1,9,11) -52.5514 estimate D2E/DX2 ! ! D15 D(4,1,9,12) 69.6671 estimate D2E/DX2 ! ! D16 D(1,4,5,7) 179.3077 estimate D2E/DX2 ! ! D17 D(1,4,5,8) -0.4393 estimate D2E/DX2 ! ! D18 D(6,4,5,7) 0.1314 estimate D2E/DX2 ! ! D19 D(6,4,5,8) -179.6155 estimate D2E/DX2 ! ! D20 D(1,9,12,13) -114.728 estimate D2E/DX2 ! ! D21 D(1,9,12,14) 64.4081 estimate D2E/DX2 ! ! D22 D(10,9,12,13) 125.1252 estimate D2E/DX2 ! ! D23 D(10,9,12,14) -55.7387 estimate D2E/DX2 ! ! D24 D(11,9,12,13) 7.0645 estimate D2E/DX2 ! ! D25 D(11,9,12,14) -173.7994 estimate D2E/DX2 ! ! D26 D(9,12,13,15) 179.2406 estimate D2E/DX2 ! ! D27 D(9,12,13,16) -0.4056 estimate D2E/DX2 ! ! D28 D(14,12,13,15) 0.1403 estimate D2E/DX2 ! ! D29 D(14,12,13,16) -179.5059 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 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 0.726297 -1.098430 -0.273971 2 1 0 1.201155 -2.035161 0.004303 3 1 0 0.703425 -1.052029 -1.357460 4 6 0 1.528238 0.052256 0.279220 5 6 0 2.005194 1.051852 -0.430106 6 1 0 1.693554 0.027580 1.342188 7 1 0 2.561700 1.851637 0.020290 8 1 0 1.855832 1.114939 -1.491790 9 6 0 -0.727537 -1.097946 0.274594 10 1 0 -1.202901 -2.034507 -0.003398 11 1 0 -0.704836 -1.051057 1.358051 12 6 0 -1.528231 0.053032 -0.279429 13 6 0 -2.004981 1.053598 0.430346 14 1 0 -1.691759 0.028264 -1.344024 15 1 0 -2.559588 1.853883 -0.021096 16 1 0 -1.855613 1.116957 1.492311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086458 0.000000 3 H 1.084724 1.751765 0.000000 4 C 1.507716 2.130698 2.139740 0.000000 5 C 2.506724 3.219447 2.642140 1.315227 0.000000 6 H 2.194414 2.507448 3.071483 1.076029 2.070574 7 H 3.486860 4.118075 3.712501 2.091139 1.073412 8 H 2.767298 3.548243 2.458015 2.091193 1.073994 9 C 1.553884 2.161314 2.171028 2.532096 3.547682 10 H 2.161309 2.404068 2.536301 3.448706 4.472087 11 H 2.171148 2.536512 3.058954 2.714369 3.868332 12 C 2.531559 3.448274 2.713595 3.107103 3.674974 13 C 3.547840 4.472276 3.868511 3.675481 4.101449 14 H 2.874273 3.800612 2.627569 3.606089 3.943404 15 H 4.424605 5.410036 4.569184 4.477317 4.652716 16 H 3.833269 4.636146 4.401633 3.749084 4.313439 6 7 8 9 10 6 H 0.000000 7 H 2.414182 0.000000 8 H 3.039756 1.824106 0.000000 9 C 2.875456 4.425358 3.832854 0.000000 10 H 3.801612 5.410628 4.635749 1.086460 0.000000 11 H 2.629826 4.570065 4.401154 1.084709 1.751795 12 C 3.606964 4.477984 3.748246 1.507582 2.130692 13 C 3.945039 4.653986 4.313265 2.507043 3.219916 14 H 4.321583 4.824723 3.713233 2.194994 2.508243 15 H 4.825260 5.121455 4.712209 3.486709 4.118311 16 H 3.715625 4.713731 4.762320 2.767885 3.548930 11 12 13 14 15 11 H 0.000000 12 C 2.139704 0.000000 13 C 2.642080 1.316133 0.000000 14 H 3.072484 1.077365 2.073115 0.000000 15 H 3.712254 2.091291 1.073240 2.415812 0.000000 16 H 2.458170 2.092410 1.074288 3.042515 1.824565 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 0.751785 1.096124 0.195441 2 1 0 1.194764 2.032708 -0.131624 3 1 0 0.844017 1.049650 1.275236 4 6 0 1.490072 -0.054804 -0.439780 5 6 0 2.039256 -1.054622 0.214883 6 1 0 1.541649 -0.030107 -1.514288 7 1 0 2.544531 -1.854570 -0.292062 8 1 0 2.003394 -1.117736 1.286421 9 6 0 -0.752058 1.096195 -0.195729 10 1 0 -1.194897 2.032903 0.131179 11 1 0 -0.844491 1.049379 -1.275477 12 6 0 -1.489844 -0.054542 0.440102 13 6 0 -2.039591 -1.054886 -0.215104 14 1 0 -1.539453 -0.029796 1.516040 15 1 0 -2.543440 -1.855008 0.292620 16 1 0 -2.003797 -1.118218 -1.286925 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3917067 2.3502967 1.8544441 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.7019075454 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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=19751073. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.608136498 A.U. after 12 cycles Convg = 0.7912D-08 -V/T = 2.0090 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.18365 -10.18346 -10.17920 -10.17894 -10.16715 Alpha occ. eigenvalues -- -10.16701 -0.80992 -0.76580 -0.71175 -0.63091 Alpha occ. eigenvalues -- -0.55292 -0.55264 -0.47104 -0.45680 -0.43293 Alpha occ. eigenvalues -- -0.42440 -0.39826 -0.36457 -0.35783 -0.33396 Alpha occ. eigenvalues -- -0.32825 -0.25241 -0.24998 Alpha virt. eigenvalues -- 0.02701 0.03406 0.11696 0.11765 0.13386 Alpha virt. eigenvalues -- 0.15090 0.15846 0.17650 0.18506 0.19603 Alpha virt. eigenvalues -- 0.20009 0.20039 0.23475 0.29804 0.31146 Alpha virt. eigenvalues -- 0.37286 0.39020 0.48098 0.49625 0.51602 Alpha virt. eigenvalues -- 0.53235 0.54048 0.58494 0.62755 0.64230 Alpha virt. eigenvalues -- 0.65380 0.66715 0.67132 0.68375 0.72153 Alpha virt. eigenvalues -- 0.75370 0.77906 0.81626 0.86053 0.86749 Alpha virt. eigenvalues -- 0.86755 0.89263 0.90964 0.92229 0.93458 Alpha virt. eigenvalues -- 0.94839 0.96900 0.99336 0.99578 1.11094 Alpha virt. eigenvalues -- 1.12301 1.17574 1.23171 1.35538 1.35682 Alpha virt. eigenvalues -- 1.42464 1.49271 1.50199 1.59327 1.61747 Alpha virt. eigenvalues -- 1.67727 1.71580 1.77097 1.86455 1.89948 Alpha virt. eigenvalues -- 1.91075 1.96093 2.00520 2.00544 2.03763 Alpha virt. eigenvalues -- 2.12725 2.18749 2.21963 2.23119 2.27141 Alpha virt. eigenvalues -- 2.31854 2.41287 2.44804 2.49080 2.53624 Alpha virt. eigenvalues -- 2.59492 2.63304 2.78237 2.80893 2.89531 Alpha virt. eigenvalues -- 2.91479 4.09275 4.17538 4.19148 4.37103 Alpha virt. eigenvalues -- 4.41151 4.50893 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.061283 0.361474 0.370167 0.402703 -0.034371 -0.059374 2 H 0.361474 0.602309 -0.035396 -0.033926 0.001809 -0.002504 3 H 0.370167 -0.035396 0.594379 -0.038595 -0.007025 0.005608 4 C 0.402703 -0.033926 -0.038595 4.740948 0.699501 0.369033 5 C -0.034371 0.001809 -0.007025 0.699501 4.985672 -0.048727 6 H -0.059374 -0.002504 0.005608 0.369033 -0.048727 0.615477 7 H 0.005565 -0.000229 0.000038 -0.024279 0.365781 -0.009256 8 H -0.014053 0.000172 0.007174 -0.034940 0.370509 0.006761 9 C 0.339955 -0.035904 -0.038196 -0.048540 -0.001864 -0.001769 10 H -0.035916 -0.003851 -0.001782 0.005060 -0.000068 -0.000087 11 H -0.038161 -0.001779 0.005384 -0.006053 0.000259 0.004046 12 C -0.048595 0.005063 -0.006063 -0.001486 0.001899 -0.000394 13 C -0.001866 -0.000068 0.000259 0.001897 0.000368 0.000174 14 H -0.001778 -0.000087 0.004065 -0.000394 0.000175 0.000014 15 H -0.000134 0.000004 0.000000 -0.000042 0.000044 0.000000 16 H 0.000208 -0.000012 0.000032 0.000130 0.000034 0.000025 7 8 9 10 11 12 1 C 0.005565 -0.014053 0.339955 -0.035916 -0.038161 -0.048595 2 H -0.000229 0.000172 -0.035904 -0.003851 -0.001779 0.005063 3 H 0.000038 0.007174 -0.038196 -0.001782 0.005384 -0.006063 4 C -0.024279 -0.034940 -0.048540 0.005060 -0.006053 -0.001486 5 C 0.365781 0.370509 -0.001864 -0.000068 0.000259 0.001899 6 H -0.009256 0.006761 -0.001769 -0.000087 0.004046 -0.000394 7 H 0.573007 -0.046162 -0.000133 0.000004 0.000000 -0.000042 8 H -0.046162 0.577540 0.000208 -0.000012 0.000032 0.000130 9 C -0.000133 0.000208 5.061001 0.361496 0.370187 0.402717 10 H 0.000004 -0.000012 0.361496 0.602310 -0.035401 -0.033953 11 H 0.000000 0.000032 0.370187 -0.035401 0.594328 -0.038593 12 C -0.000042 0.000130 0.402717 -0.033953 -0.038593 4.741938 13 C 0.000044 0.000034 -0.034431 0.001810 -0.007020 0.698959 14 H 0.000000 0.000026 -0.059328 -0.002494 0.005598 0.368869 15 H -0.000001 0.000000 0.005557 -0.000229 0.000040 -0.024312 16 H 0.000000 0.000001 -0.014004 0.000172 0.007157 -0.034891 13 14 15 16 1 C -0.001866 -0.001778 -0.000134 0.000208 2 H -0.000068 -0.000087 0.000004 -0.000012 3 H 0.000259 0.004065 0.000000 0.000032 4 C 0.001897 -0.000394 -0.000042 0.000130 5 C 0.000368 0.000175 0.000044 0.000034 6 H 0.000174 0.000014 0.000000 0.000025 7 H 0.000044 0.000000 -0.000001 0.000000 8 H 0.000034 0.000026 0.000000 0.000001 9 C -0.034431 -0.059328 0.005557 -0.014004 10 H 0.001810 -0.002494 -0.000229 0.000172 11 H -0.007020 0.005598 0.000040 0.007157 12 C 0.698959 0.368869 -0.024312 -0.034891 13 C 4.986121 -0.048533 0.365786 0.370509 14 H -0.048533 0.615404 -0.009198 0.006715 15 H 0.365786 -0.009198 0.572852 -0.046089 16 H 0.370509 0.006715 -0.046089 0.577327 Mulliken atomic charges: 1 1 C -0.307108 2 H 0.142925 3 H 0.139950 4 C -0.031016 5 C -0.333997 6 H 0.120972 7 H 0.135662 8 H 0.132580 9 C -0.306952 10 H 0.142942 11 H 0.139976 12 C -0.031247 13 C -0.334041 14 H 0.120946 15 H 0.135721 16 H 0.132686 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.024232 4 C 0.089957 5 C -0.065754 9 C -0.024034 12 C 0.089698 13 C -0.065634 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 711.7599 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0018 Y= 0.4132 Z= -0.0007 Tot= 0.4132 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.6559 YY= -37.1145 ZZ= -35.7113 XY= 0.0001 XZ= -0.4563 YZ= 0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.8287 YY= 0.7127 ZZ= 2.1159 XY= 0.0001 XZ= -0.4563 YZ= 0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0460 YYY= 0.8588 ZZZ= -0.0037 XYY= 0.0012 XXY= -5.2385 XXZ= -0.0114 XZZ= 0.0004 YZZ= -0.6872 YYZ= -0.0016 XYZ= -0.2018 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -645.4810 YYYY= -265.4752 ZZZZ= -98.8295 XXXY= -0.0243 XXXZ= -4.0962 YYYX= 0.0006 YYYZ= -0.0040 ZZZX= 0.1763 ZZZY= 0.0047 XXYY= -132.2085 XXZZ= -112.5933 YYZZ= -62.3264 XXYZ= 0.0009 YYXZ= -2.6349 ZZXY= 0.0052 N-N= 2.197019075454D+02 E-N=-9.816913213769D+02 KE= 2.325049708405D+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 -0.003993800 0.008074203 0.009914664 2 1 0.003350082 -0.007575413 0.001473076 3 1 0.000478715 -0.000091718 -0.008301974 4 6 -0.008508454 -0.018236261 -0.001516965 5 6 0.005165027 0.009641217 -0.005201491 6 1 0.001625935 0.000134733 0.010876964 7 1 0.005221645 0.007528651 0.004039819 8 1 -0.001340808 0.000492361 -0.010248226 9 6 0.004054080 0.008061920 -0.009933483 10 1 -0.003347804 -0.007578074 -0.001470198 11 1 -0.000481215 -0.000086291 0.008307116 12 6 0.008024034 -0.017442430 0.001384574 13 6 -0.004644086 0.008768845 0.004592802 14 1 -0.001574789 0.000242194 -0.009893249 15 1 -0.005299270 0.007642375 -0.004029019 16 1 0.001270708 0.000423685 0.010005590 ------------------------------------------------------------------- Cartesian Forces: Max 0.018236261 RMS 0.006947592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.022853949 RMS 0.005418928 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 --- 0.00230 0.00664 0.00666 0.01729 0.01732 Eigenvalues --- 0.03198 0.03198 0.03210 0.03210 0.04177 Eigenvalues --- 0.04180 0.05433 0.05434 0.09148 0.09152 Eigenvalues --- 0.12706 0.12709 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21956 0.21957 Eigenvalues --- 0.22000 0.22000 0.27324 0.31581 0.31595 Eigenvalues --- 0.35225 0.35225 0.35430 0.35431 0.36315 Eigenvalues --- 0.36478 0.36693 0.36730 0.36802 0.36824 Eigenvalues --- 0.62905 0.63136 RFO step: Lambda=-4.63592981D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06196674 RMS(Int)= 0.00047434 Iteration 2 RMS(Cart)= 0.00098660 RMS(Int)= 0.00004163 Iteration 3 RMS(Cart)= 0.00000055 RMS(Int)= 0.00004162 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05311 0.00837 0.00000 0.02346 0.02346 2.07657 R2 2.04983 0.00828 0.00000 0.02306 0.02306 2.07289 R3 2.84917 0.00007 0.00000 0.00021 0.00021 2.84938 R4 2.93642 0.00150 0.00000 0.00540 0.00540 2.94182 R5 2.48542 0.02285 0.00000 0.03593 0.03593 2.52135 R6 2.03340 0.01099 0.00000 0.02976 0.02976 2.06316 R7 2.02845 0.01001 0.00000 0.02687 0.02687 2.05532 R8 2.02955 0.01034 0.00000 0.02781 0.02781 2.05736 R9 2.05311 0.00837 0.00000 0.02346 0.02346 2.07658 R10 2.04980 0.00828 0.00000 0.02307 0.02307 2.07288 R11 2.84892 0.00015 0.00000 0.00047 0.00047 2.84938 R12 2.48713 0.02164 0.00000 0.03414 0.03414 2.52127 R13 2.03593 0.01001 0.00000 0.02722 0.02722 2.06315 R14 2.02813 0.01013 0.00000 0.02718 0.02718 2.05531 R15 2.03011 0.01009 0.00000 0.02715 0.02715 2.05726 A1 1.87752 0.00027 0.00000 -0.01072 -0.01078 1.86674 A2 1.90876 -0.00110 0.00000 -0.00307 -0.00303 1.90573 A3 1.89523 -0.00198 0.00000 -0.01088 -0.01089 1.88434 A4 1.92310 -0.00189 0.00000 -0.00536 -0.00552 1.91758 A5 1.91016 -0.00076 0.00000 0.00154 0.00145 1.91160 A6 1.94752 0.00527 0.00000 0.02702 0.02695 1.97448 A7 2.18346 0.00146 0.00000 0.00650 0.00650 2.18997 A8 2.01160 -0.00043 0.00000 -0.00142 -0.00142 2.01018 A9 2.08804 -0.00103 0.00000 -0.00506 -0.00506 2.08298 A10 2.12703 0.00027 0.00000 0.00163 0.00163 2.12866 A11 2.12627 -0.00018 0.00000 -0.00110 -0.00110 2.12517 A12 2.02987 -0.00009 0.00000 -0.00052 -0.00052 2.02935 A13 1.89522 -0.00200 0.00000 -0.01097 -0.01099 1.88423 A14 1.91034 -0.00078 0.00000 0.00142 0.00133 1.91166 A15 1.94703 0.00536 0.00000 0.02741 0.02735 1.97438 A16 1.87758 0.00028 0.00000 -0.01079 -0.01084 1.86674 A17 1.90892 -0.00112 0.00000 -0.00307 -0.00304 1.90588 A18 1.92323 -0.00191 0.00000 -0.00548 -0.00564 1.91758 A19 2.18292 0.00159 0.00000 0.00708 0.00708 2.19001 A20 2.01108 -0.00036 0.00000 -0.00087 -0.00087 2.01022 A21 2.08908 -0.00123 0.00000 -0.00617 -0.00617 2.08291 A22 2.12613 0.00039 0.00000 0.00238 0.00238 2.12851 A23 2.12654 -0.00027 0.00000 -0.00166 -0.00166 2.12488 A24 2.03050 -0.00012 0.00000 -0.00070 -0.00070 2.02980 D1 2.18409 -0.00081 0.00000 -0.02937 -0.02937 2.15472 D2 -0.97132 -0.00075 0.00000 -0.02683 -0.02683 -0.99815 D3 0.12379 0.00065 0.00000 -0.01125 -0.01126 0.11253 D4 -3.03162 0.00071 0.00000 -0.00870 -0.00872 -3.04033 D5 -2.00191 -0.00065 0.00000 -0.02780 -0.02778 -2.02969 D6 1.12587 -0.00060 0.00000 -0.02526 -0.02524 1.10063 D7 -0.85715 0.00125 0.00000 0.01716 0.01710 -0.84005 D8 1.18792 0.00001 0.00000 -0.00123 -0.00129 1.18664 D9 -2.96214 0.00062 0.00000 0.01108 0.01111 -2.95103 D10 1.18776 0.00002 0.00000 -0.00103 -0.00109 1.18667 D11 -3.05035 -0.00122 0.00000 -0.01942 -0.01948 -3.06983 D12 -0.91724 -0.00061 0.00000 -0.00711 -0.00708 -0.92431 D13 -2.96227 0.00063 0.00000 0.01126 0.01129 -2.95099 D14 -0.91720 -0.00062 0.00000 -0.00713 -0.00710 -0.92430 D15 1.21592 -0.00001 0.00000 0.00518 0.00530 1.22122 D16 3.12951 0.00004 0.00000 0.00168 0.00167 3.13118 D17 -0.00767 -0.00009 0.00000 -0.00210 -0.00210 -0.00977 D18 0.00229 -0.00002 0.00000 -0.00100 -0.00100 0.00130 D19 -3.13488 -0.00016 0.00000 -0.00477 -0.00477 -3.13965 D20 -2.00238 -0.00066 0.00000 -0.02813 -0.02812 -2.03050 D21 1.12413 -0.00058 0.00000 -0.02431 -0.02429 1.09984 D22 2.18385 -0.00083 0.00000 -0.02983 -0.02984 2.15401 D23 -0.97282 -0.00075 0.00000 -0.02601 -0.02601 -0.99883 D24 0.12330 0.00065 0.00000 -0.01155 -0.01157 0.11173 D25 -3.03337 0.00073 0.00000 -0.00773 -0.00774 -3.04111 D26 3.12834 0.00008 0.00000 0.00303 0.00303 3.13137 D27 -0.00708 -0.00013 0.00000 -0.00283 -0.00283 -0.00991 D28 0.00245 -0.00001 0.00000 -0.00100 -0.00100 0.00145 D29 -3.13297 -0.00022 0.00000 -0.00686 -0.00686 -3.13983 Item Value Threshold Converged? Maximum Force 0.022854 0.000450 NO RMS Force 0.005419 0.000300 NO Maximum Displacement 0.213990 0.001800 NO RMS Displacement 0.062342 0.001200 NO Predicted change in Energy=-2.362247D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.729861 -1.080919 -0.269028 2 1 0 1.194868 -2.035521 0.013862 3 1 0 0.716432 -1.044062 -1.365253 4 6 0 1.561195 0.054849 0.271769 5 6 0 2.089966 1.041508 -0.454253 6 1 0 1.715412 0.043920 1.352544 7 1 0 2.674272 1.839681 -0.002096 8 1 0 1.959347 1.092058 -1.533916 9 6 0 -0.730743 -1.080084 0.269565 10 1 0 -1.196580 -2.034400 -0.012940 11 1 0 -0.717343 -1.042768 1.365767 12 6 0 -1.560835 0.056329 -0.271787 13 6 0 -2.089334 1.043385 0.453816 14 1 0 -1.714376 0.045537 -1.352652 15 1 0 -2.672826 1.841826 0.001105 16 1 0 -1.959369 1.093527 1.533524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098873 0.000000 3 H 1.096927 1.764611 0.000000 4 C 1.507829 2.137840 2.145011 0.000000 5 C 2.527626 3.238586 2.658217 1.334242 0.000000 6 H 2.205917 2.527273 3.093233 1.091777 2.097615 7 H 3.518792 4.148022 3.742634 2.121219 1.087631 8 H 2.798823 3.572366 2.477154 2.120101 1.088710 9 C 1.556742 2.164768 2.183631 2.557550 3.602980 10 H 2.164689 2.391598 2.543449 3.471504 4.522980 11 H 2.183668 2.543571 3.084507 2.755599 3.941784 12 C 2.557465 3.471502 2.755445 3.168995 3.785792 13 C 3.603197 4.523185 3.941925 3.786384 4.276814 14 H 2.901282 3.829082 2.663872 3.656255 4.033869 15 H 4.493739 5.476591 4.656432 4.603638 4.850985 16 H 3.899918 4.695692 4.486882 3.881397 4.511217 6 7 8 9 10 6 H 0.000000 7 H 2.445245 0.000000 8 H 3.080544 1.848386 0.000000 9 C 2.901707 4.493658 3.899658 0.000000 10 H 3.829315 5.476506 4.695528 1.098877 0.000000 11 H 2.664462 4.656459 4.486681 1.096919 1.764606 12 C 3.656829 4.603174 3.880385 1.507829 2.137950 13 C 4.035187 4.851174 4.510573 2.527615 3.238461 14 H 4.368242 4.929827 3.824174 2.205934 2.527663 15 H 4.931074 5.347100 4.937152 3.518710 4.147847 16 H 3.826021 4.938168 4.976497 2.798517 3.571740 11 12 13 14 15 11 H 0.000000 12 C 2.145011 0.000000 13 C 2.658204 1.334201 0.000000 14 H 3.093265 1.091770 2.097528 0.000000 15 H 3.742606 2.121084 1.087621 2.444983 0.000000 16 H 2.476797 2.119848 1.088657 3.080311 1.848589 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 -0.756180 1.080712 -0.184885 2 1 0 -1.186596 2.035197 0.148615 3 1 0 -0.867085 1.043481 -1.275556 4 6 0 -1.520288 -0.055252 0.446995 5 6 0 -2.127461 -1.042406 -0.214119 6 1 0 -1.551003 -0.044020 1.538282 7 1 0 -2.656348 -1.840691 0.301592 8 1 0 -2.120046 -1.093269 -1.301615 9 6 0 0.756063 1.080736 0.184666 10 1 0 1.186399 2.035168 -0.149102 11 1 0 0.867030 1.043792 1.275333 12 6 0 1.520003 -0.055482 -0.446961 13 6 0 2.127837 -1.042044 0.214344 14 1 0 1.550025 -0.044994 -1.538268 15 1 0 2.656648 -1.840373 -0.301360 16 1 0 2.121128 -1.091872 1.301839 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4719116 2.2095782 1.7777788 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.0729701833 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=19751082. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.610408557 A.U. after 14 cycles Convg = 0.3774D-08 -V/T = 2.0104 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 -0.001169348 0.002188651 0.002172155 2 1 0.000064827 -0.000546040 -0.000188366 3 1 -0.000035101 -0.000245373 -0.000498935 4 6 -0.000830895 -0.000753301 -0.001866190 5 6 0.000019840 -0.000643051 0.000873853 6 1 0.000112926 0.000846388 0.000015699 7 1 -0.000158838 -0.000594090 0.000044130 8 1 -0.000241721 -0.000251738 0.000282115 9 6 0.001191911 0.002189627 -0.002179593 10 1 -0.000077679 -0.000537345 0.000185846 11 1 0.000034523 -0.000245415 0.000504464 12 6 0.000838776 -0.000795481 0.001827772 13 6 -0.000030790 -0.000662611 -0.000884202 14 1 -0.000108079 0.000836749 -0.000023481 15 1 0.000159536 -0.000576827 -0.000016763 16 1 0.000230113 -0.000210144 -0.000248502 ------------------------------------------------------------------- Cartesian Forces: Max 0.002189627 RMS 0.000883796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002392634 RMS 0.000629605 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.27D-03 DEPred=-2.36D-03 R= 9.62D-01 SS= 1.41D+00 RLast= 1.38D-01 DXNew= 5.0454D-01 4.1286D-01 Trust test= 9.62D-01 RLast= 1.38D-01 DXMaxT set to 4.13D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00657 0.00665 0.01724 0.01729 Eigenvalues --- 0.03197 0.03200 0.03210 0.03211 0.03998 Eigenvalues --- 0.04001 0.05349 0.05399 0.09401 0.09407 Eigenvalues --- 0.12847 0.12885 0.15905 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16007 0.21579 0.21967 Eigenvalues --- 0.22000 0.22025 0.27309 0.31160 0.31588 Eigenvalues --- 0.34982 0.35225 0.35350 0.35430 0.36324 Eigenvalues --- 0.36482 0.36704 0.36747 0.36813 0.37848 Eigenvalues --- 0.63012 0.66983 RFO step: Lambda=-1.93051198D-04 EMin= 2.30064139D-03 Quartic linear search produced a step of -0.00350. Iteration 1 RMS(Cart)= 0.04120524 RMS(Int)= 0.00066109 Iteration 2 RMS(Cart)= 0.00094554 RMS(Int)= 0.00000346 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000345 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07657 0.00045 -0.00008 0.00216 0.00208 2.07865 R2 2.07289 0.00049 -0.00008 0.00224 0.00216 2.07505 R3 2.84938 -0.00188 0.00000 -0.00593 -0.00593 2.84345 R4 2.94182 -0.00239 -0.00002 -0.00851 -0.00853 2.93328 R5 2.52135 -0.00191 -0.00013 -0.00166 -0.00179 2.51957 R6 2.06316 0.00003 -0.00010 0.00119 0.00108 2.06424 R7 2.05532 -0.00050 -0.00009 -0.00035 -0.00044 2.05488 R8 2.05736 -0.00027 -0.00010 0.00032 0.00023 2.05759 R9 2.07658 0.00045 -0.00008 0.00216 0.00208 2.07865 R10 2.07288 0.00050 -0.00008 0.00226 0.00218 2.07505 R11 2.84938 -0.00189 0.00000 -0.00594 -0.00594 2.84344 R12 2.52127 -0.00184 -0.00012 -0.00164 -0.00176 2.51952 R13 2.06315 0.00003 -0.00010 0.00111 0.00102 2.06416 R14 2.05531 -0.00050 -0.00010 -0.00033 -0.00043 2.05488 R15 2.05726 -0.00023 -0.00009 0.00039 0.00030 2.05756 A1 1.86674 -0.00007 0.00004 -0.00379 -0.00375 1.86298 A2 1.90573 0.00010 0.00001 0.00212 0.00213 1.90787 A3 1.88434 -0.00042 0.00004 -0.00318 -0.00315 1.88119 A4 1.91758 -0.00023 0.00002 -0.00047 -0.00046 1.91712 A5 1.91160 -0.00007 -0.00001 0.00005 0.00004 1.91165 A6 1.97448 0.00063 -0.00009 0.00476 0.00466 1.97914 A7 2.18997 -0.00014 -0.00002 -0.00039 -0.00041 2.18955 A8 2.01018 0.00086 0.00000 0.00521 0.00521 2.01539 A9 2.08298 -0.00072 0.00002 -0.00479 -0.00477 2.07821 A10 2.12866 -0.00019 -0.00001 -0.00110 -0.00110 2.12756 A11 2.12517 -0.00027 0.00000 -0.00169 -0.00169 2.12348 A12 2.02935 0.00045 0.00000 0.00279 0.00279 2.03214 A13 1.88423 -0.00041 0.00004 -0.00310 -0.00306 1.88117 A14 1.91166 -0.00008 0.00000 0.00002 0.00001 1.91168 A15 1.97438 0.00065 -0.00010 0.00485 0.00475 1.97913 A16 1.86674 -0.00007 0.00004 -0.00379 -0.00375 1.86298 A17 1.90588 0.00009 0.00001 0.00198 0.00200 1.90788 A18 1.91758 -0.00023 0.00002 -0.00049 -0.00047 1.91711 A19 2.19001 -0.00015 -0.00002 -0.00040 -0.00043 2.18958 A20 2.01022 0.00086 0.00000 0.00517 0.00517 2.01539 A21 2.08291 -0.00071 0.00002 -0.00474 -0.00472 2.07819 A22 2.12851 -0.00017 -0.00001 -0.00098 -0.00099 2.12752 A23 2.12488 -0.00023 0.00001 -0.00149 -0.00148 2.12340 A24 2.02980 0.00040 0.00000 0.00247 0.00247 2.03227 D1 2.15472 -0.00026 0.00010 -0.03220 -0.03211 2.12261 D2 -0.99815 -0.00021 0.00009 -0.02885 -0.02876 -1.02691 D3 0.11253 -0.00011 0.00004 -0.02859 -0.02855 0.08398 D4 -3.04033 -0.00005 0.00003 -0.02524 -0.02520 -3.06554 D5 -2.02969 -0.00030 0.00010 -0.03165 -0.03156 -2.06124 D6 1.10063 -0.00024 0.00009 -0.02831 -0.02821 1.07242 D7 -0.84005 0.00030 -0.00006 -0.03028 -0.03035 -0.87040 D8 1.18664 -0.00004 0.00000 -0.03649 -0.03648 1.15015 D9 -2.95103 0.00006 -0.00004 -0.03371 -0.03375 -2.98478 D10 1.18667 -0.00005 0.00000 -0.03652 -0.03652 1.15015 D11 -3.06983 -0.00039 0.00007 -0.04272 -0.04265 -3.11248 D12 -0.92431 -0.00029 0.00002 -0.03995 -0.03992 -0.96423 D13 -2.95099 0.00005 -0.00004 -0.03376 -0.03380 -2.98479 D14 -0.92430 -0.00029 0.00002 -0.03997 -0.03994 -0.96424 D15 1.22122 -0.00019 -0.00002 -0.03719 -0.03721 1.18401 D16 3.13118 0.00019 -0.00001 0.00666 0.00665 3.13784 D17 -0.00977 0.00012 0.00001 0.00433 0.00433 -0.00543 D18 0.00130 0.00013 0.00000 0.00313 0.00314 0.00443 D19 -3.13965 0.00005 0.00002 0.00080 0.00082 -3.13884 D20 -2.03050 -0.00029 0.00010 -0.03129 -0.03119 -2.06169 D21 1.09984 -0.00024 0.00008 -0.02794 -0.02784 1.07200 D22 2.15401 -0.00026 0.00010 -0.03191 -0.03181 2.12219 D23 -0.99883 -0.00021 0.00009 -0.02856 -0.02847 -1.02730 D24 0.11173 -0.00010 0.00004 -0.02820 -0.02817 0.08356 D25 -3.04111 -0.00005 0.00003 -0.02485 -0.02482 -3.06593 D26 3.13137 0.00018 -0.00001 0.00653 0.00651 3.13788 D27 -0.00991 0.00013 0.00001 0.00452 0.00453 -0.00538 D28 0.00145 0.00012 0.00000 0.00299 0.00299 0.00445 D29 -3.13983 0.00006 0.00002 0.00098 0.00101 -3.13881 Item Value Threshold Converged? Maximum Force 0.002393 0.000450 NO RMS Force 0.000630 0.000300 NO Maximum Displacement 0.108588 0.001800 NO RMS Displacement 0.041110 0.001200 NO Predicted change in Energy=-9.910156D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.730733 -1.074231 -0.260104 2 1 0 1.194916 -2.024164 0.043385 3 1 0 0.729466 -1.059377 -1.358074 4 6 0 1.552614 0.071460 0.265246 5 6 0 2.112823 1.026094 -0.478070 6 1 0 1.677644 0.101382 1.350004 7 1 0 2.694213 1.831692 -0.035993 8 1 0 2.013026 1.038821 -1.562242 9 6 0 -0.731575 -1.073463 0.260532 10 1 0 -1.196609 -2.023093 -0.042608 11 1 0 -0.730328 -1.058194 1.358497 12 6 0 -1.552395 0.072777 -0.265266 13 6 0 -2.112134 1.027945 0.477674 14 1 0 -1.677043 0.102621 -1.350028 15 1 0 -2.692772 1.833872 0.035218 16 1 0 -2.012629 1.040725 1.561856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099975 0.000000 3 H 1.098071 1.763957 0.000000 4 C 1.504689 2.137478 2.142786 0.000000 5 C 2.523698 3.227777 2.652786 1.333297 0.000000 6 H 2.207069 2.541304 3.095172 1.092350 2.094356 7 H 3.514237 4.137851 3.737165 2.119530 1.087397 8 H 2.793712 3.553762 2.468126 2.118367 1.088830 9 C 1.552227 2.159248 2.180533 2.555072 3.611687 10 H 2.159234 2.393071 2.523681 3.469893 4.521008 11 H 2.180556 2.523724 3.083951 2.771848 3.975015 12 C 2.555059 3.469891 2.771803 3.150005 3.793142 13 C 3.611835 4.521123 3.975119 3.793464 4.331710 14 H 2.893147 3.835748 2.672376 3.611200 3.997024 15 H 4.501629 5.477100 4.692959 4.602425 4.899971 16 H 3.913900 4.689099 4.522776 3.915563 4.602268 6 7 8 9 10 6 H 0.000000 7 H 2.438928 0.000000 8 H 3.077735 1.849891 0.000000 9 C 2.893363 4.501542 3.913705 0.000000 10 H 3.835896 5.477034 4.688962 1.099976 0.000000 11 H 2.672643 4.692922 4.522629 1.098071 1.763957 12 C 3.611520 4.602177 3.915050 1.504685 2.137483 13 C 3.997737 4.900085 4.601991 2.523689 3.227648 14 H 4.306286 4.881009 3.812888 2.207031 2.541422 15 H 4.881672 5.387456 5.032745 3.514208 4.137722 16 H 3.813839 5.033201 5.095674 2.793624 3.553473 11 12 13 14 15 11 H 0.000000 12 C 2.142777 0.000000 13 C 2.652774 1.333272 0.000000 14 H 3.095136 1.092308 2.094284 0.000000 15 H 3.737151 2.119482 1.087395 2.438820 0.000000 16 H 2.468017 2.118281 1.088813 3.077617 1.849946 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 -0.757879 1.075758 -0.167500 2 1 0 -1.181188 2.025568 0.191130 3 1 0 -0.893055 1.060626 -1.257113 4 6 0 -1.507581 -0.070154 0.456137 5 6 0 -2.155378 -1.025219 -0.211614 6 1 0 -1.496831 -0.099855 1.548030 7 1 0 -2.676956 -1.830954 0.299443 8 1 0 -2.191073 -1.038178 -1.299782 9 6 0 0.757791 1.075753 0.167388 10 1 0 1.181115 2.025506 -0.191378 11 1 0 0.892999 1.060761 1.257000 12 6 0 1.507438 -0.070267 -0.456107 13 6 0 2.155598 -1.025004 0.211708 14 1 0 1.496335 -0.100332 -1.547944 15 1 0 2.677124 -1.830793 -0.299312 16 1 0 2.191596 -1.037552 1.299854 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5532478 2.1848809 1.7701742 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.1331375956 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=19751374. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.610551939 A.U. after 11 cycles Convg = 0.6778D-08 -V/T = 2.0103 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 -0.000531866 0.000293161 0.000436417 2 1 0.000076423 -0.000008520 -0.000246064 3 1 0.000007095 -0.000040055 0.000086680 4 6 -0.000034175 -0.000099184 -0.000176147 5 6 0.000342612 -0.000122614 0.000042784 6 1 -0.000152593 0.000328507 -0.000286755 7 1 -0.000191561 -0.000337116 -0.000099208 8 1 -0.000052119 -0.000013419 0.000308085 9 6 0.000534824 0.000292325 -0.000433503 10 1 -0.000077929 -0.000007855 0.000245440 11 1 -0.000006244 -0.000041363 -0.000086692 12 6 0.000046023 -0.000118799 0.000177317 13 6 -0.000345864 -0.000113987 -0.000037021 14 1 0.000149566 0.000325662 0.000257859 15 1 0.000189866 -0.000333713 0.000107298 16 1 0.000045943 -0.000003031 -0.000296490 ------------------------------------------------------------------- Cartesian Forces: Max 0.000534824 RMS 0.000230181 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000532388 RMS 0.000203793 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.43D-04 DEPred=-9.91D-05 R= 1.45D+00 SS= 1.41D+00 RLast= 1.51D-01 DXNew= 6.9435D-01 4.5376D-01 Trust test= 1.45D+00 RLast= 1.51D-01 DXMaxT set to 4.54D-01 ITU= 1 1 0 Eigenvalues --- 0.00187 0.00379 0.00665 0.01714 0.01721 Eigenvalues --- 0.03192 0.03202 0.03207 0.03222 0.03962 Eigenvalues --- 0.03964 0.05227 0.05394 0.09444 0.09534 Eigenvalues --- 0.12829 0.12917 0.15904 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16136 0.21039 0.21965 Eigenvalues --- 0.22000 0.22028 0.27902 0.31588 0.33218 Eigenvalues --- 0.35225 0.35243 0.35430 0.35731 0.36373 Eigenvalues --- 0.36617 0.36712 0.36765 0.36815 0.38244 Eigenvalues --- 0.63014 0.66864 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.42173861D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.02370 -1.02370 Iteration 1 RMS(Cart)= 0.07715623 RMS(Int)= 0.00212434 Iteration 2 RMS(Cart)= 0.00298837 RMS(Int)= 0.00001099 Iteration 3 RMS(Cart)= 0.00000326 RMS(Int)= 0.00001063 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001063 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.07865 -0.00003 0.00213 -0.00039 0.00174 2.08039 R2 2.07505 -0.00009 0.00221 -0.00080 0.00141 2.07647 R3 2.84345 -0.00030 -0.00607 0.00131 -0.00477 2.83869 R4 2.93328 -0.00053 -0.00874 0.00089 -0.00785 2.92544 R5 2.51957 -0.00044 -0.00183 0.00092 -0.00091 2.51866 R6 2.06424 -0.00029 0.00111 -0.00106 0.00005 2.06429 R7 2.05488 -0.00039 -0.00045 -0.00088 -0.00133 2.05355 R8 2.05759 -0.00031 0.00023 -0.00075 -0.00052 2.05707 R9 2.07865 -0.00003 0.00213 -0.00039 0.00174 2.08039 R10 2.07505 -0.00009 0.00223 -0.00081 0.00142 2.07648 R11 2.84344 -0.00030 -0.00608 0.00134 -0.00475 2.83870 R12 2.51952 -0.00041 -0.00180 0.00094 -0.00085 2.51866 R13 2.06416 -0.00026 0.00104 -0.00097 0.00007 2.06424 R14 2.05488 -0.00039 -0.00044 -0.00087 -0.00131 2.05357 R15 2.05756 -0.00030 0.00030 -0.00076 -0.00045 2.05711 A1 1.86298 -0.00003 -0.00384 -0.00225 -0.00610 1.85689 A2 1.90787 -0.00008 0.00218 -0.00147 0.00072 1.90859 A3 1.88119 -0.00016 -0.00323 -0.00037 -0.00361 1.87758 A4 1.91712 -0.00020 -0.00047 -0.00143 -0.00192 1.91519 A5 1.91165 -0.00001 0.00004 0.00145 0.00148 1.91312 A6 1.97914 0.00046 0.00477 0.00372 0.00848 1.98762 A7 2.18955 -0.00002 -0.00042 0.00034 -0.00009 2.18946 A8 2.01539 0.00023 0.00533 -0.00003 0.00529 2.02068 A9 2.07821 -0.00021 -0.00488 -0.00029 -0.00517 2.07304 A10 2.12756 -0.00007 -0.00113 -0.00020 -0.00133 2.12623 A11 2.12348 -0.00002 -0.00173 0.00065 -0.00108 2.12240 A12 2.03214 0.00009 0.00286 -0.00044 0.00241 2.03455 A13 1.88117 -0.00016 -0.00314 -0.00039 -0.00355 1.87762 A14 1.91168 -0.00001 0.00001 0.00143 0.00143 1.91310 A15 1.97913 0.00046 0.00486 0.00371 0.00855 1.98768 A16 1.86298 -0.00003 -0.00384 -0.00225 -0.00610 1.85688 A17 1.90788 -0.00008 0.00204 -0.00143 0.00062 1.90850 A18 1.91711 -0.00020 -0.00048 -0.00141 -0.00192 1.91519 A19 2.18958 -0.00002 -0.00044 0.00032 -0.00012 2.18946 A20 2.01539 0.00023 0.00530 -0.00001 0.00528 2.02067 A21 2.07819 -0.00020 -0.00483 -0.00029 -0.00513 2.07306 A22 2.12752 -0.00006 -0.00101 -0.00019 -0.00120 2.12632 A23 2.12340 -0.00001 -0.00152 0.00066 -0.00086 2.12254 A24 2.03227 0.00007 0.00253 -0.00046 0.00207 2.03433 D1 2.12261 -0.00028 -0.03287 -0.04245 -0.07533 2.04728 D2 -1.02691 -0.00024 -0.02944 -0.04001 -0.06945 -1.09636 D3 0.08398 -0.00008 -0.02922 -0.03805 -0.06729 0.01670 D4 -3.06554 -0.00004 -0.02580 -0.03562 -0.06141 -3.12694 D5 -2.06124 -0.00024 -0.03231 -0.04151 -0.07382 -2.13506 D6 1.07242 -0.00021 -0.02888 -0.03908 -0.06794 1.00448 D7 -0.87040 0.00011 -0.03107 -0.00265 -0.03373 -0.90412 D8 1.15015 -0.00002 -0.03735 -0.00478 -0.04214 1.10802 D9 -2.98478 0.00003 -0.03455 -0.00293 -0.03748 -3.02226 D10 1.15015 -0.00002 -0.03738 -0.00475 -0.04214 1.10801 D11 -3.11248 -0.00015 -0.04366 -0.00688 -0.05055 3.12015 D12 -0.96423 -0.00010 -0.04087 -0.00503 -0.04589 -1.01012 D13 -2.98479 0.00003 -0.03461 -0.00290 -0.03750 -3.02229 D14 -0.96424 -0.00010 -0.04089 -0.00503 -0.04591 -1.01015 D15 1.18401 -0.00005 -0.03809 -0.00318 -0.04125 1.14276 D16 3.13784 0.00005 0.00681 0.00053 0.00733 -3.13802 D17 -0.00543 0.00007 0.00444 0.00297 0.00739 0.00196 D18 0.00443 0.00001 0.00321 -0.00198 0.00124 0.00567 D19 -3.13884 0.00003 0.00084 0.00046 0.00131 -3.13753 D20 -2.06169 -0.00024 -0.03193 -0.04132 -0.07325 -2.13494 D21 1.07200 -0.00020 -0.02850 -0.03881 -0.06730 1.00470 D22 2.12219 -0.00028 -0.03257 -0.04225 -0.07483 2.04736 D23 -1.02730 -0.00024 -0.02914 -0.03974 -0.06888 -1.09618 D24 0.08356 -0.00008 -0.02883 -0.03788 -0.06673 0.01684 D25 -3.06593 -0.00004 -0.02541 -0.03538 -0.06077 -3.12670 D26 3.13788 0.00005 0.00667 0.00067 0.00732 -3.13798 D27 -0.00538 0.00007 0.00464 0.00284 0.00746 0.00208 D28 0.00445 0.00001 0.00307 -0.00192 0.00116 0.00561 D29 -3.13881 0.00003 0.00104 0.00025 0.00130 -3.13751 Item Value Threshold Converged? Maximum Force 0.000532 0.000450 NO RMS Force 0.000204 0.000300 YES Maximum Displacement 0.232103 0.001800 NO RMS Displacement 0.076682 0.001200 NO Predicted change in Energy=-9.729169D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.730829 -1.055676 -0.253694 2 1 0 1.194861 -1.999887 0.070514 3 1 0 0.739858 -1.066950 -1.352418 4 6 0 1.549420 0.099451 0.248399 5 6 0 2.177577 0.991997 -0.516572 6 1 0 1.619162 0.195785 1.334281 7 1 0 2.758179 1.805203 -0.089376 8 1 0 2.135850 0.941928 -1.603174 9 6 0 -0.731633 -1.055001 0.253985 10 1 0 -1.196480 -1.998922 -0.069905 11 1 0 -0.740647 -1.065922 1.352717 12 6 0 -1.549376 0.100584 -0.248454 13 6 0 -2.176724 0.993925 0.516257 14 1 0 -1.619253 0.196477 -1.334337 15 1 0 -2.756790 1.807444 0.088907 16 1 0 -2.134884 0.944429 1.602900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100896 0.000000 3 H 1.098819 1.761288 0.000000 4 C 1.502167 2.136487 2.139743 0.000000 5 C 2.520942 3.203400 2.646683 1.332816 0.000000 6 H 2.208383 2.568679 3.096131 1.092375 2.090799 7 H 3.510238 4.116824 3.730704 2.117729 1.086692 8 H 2.790269 3.512972 2.459118 2.117071 1.088555 9 C 1.548074 2.153567 2.178523 2.556559 3.639706 10 H 2.153605 2.395460 2.502563 3.470513 4.530935 11 H 2.178510 2.502504 3.083773 2.796787 4.030546 12 C 2.556618 3.470526 2.796867 3.138375 3.841442 13 C 3.639719 4.530914 4.030584 3.841352 4.475118 14 H 2.873772 3.836256 2.676188 3.543298 3.964532 15 H 4.525297 5.487408 4.750380 4.635313 5.037811 16 H 3.957231 4.701532 4.587341 4.015316 4.805388 6 7 8 9 10 6 H 0.000000 7 H 2.431951 0.000000 8 H 3.074466 1.850438 0.000000 9 C 2.873629 4.525202 3.957174 0.000000 10 H 3.836186 5.487356 4.701482 1.100897 0.000000 11 H 2.675994 4.750239 4.587264 1.098824 1.761286 12 C 3.543126 4.635305 4.015471 1.502173 2.136432 13 C 3.964208 5.037681 4.805516 2.520947 3.203373 14 H 4.196291 4.826991 3.837808 2.208356 2.568522 15 H 4.826734 5.517851 5.248827 3.510285 4.116820 16 H 3.837381 5.248504 5.340233 2.790413 3.513146 11 12 13 14 15 11 H 0.000000 12 C 2.139749 0.000000 13 C 2.646687 1.332820 0.000000 14 H 3.096105 1.092347 2.090789 0.000000 15 H 3.730721 2.117789 1.086700 2.432042 0.000000 16 H 2.459268 2.117169 1.088574 3.074520 1.850334 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 0.759958 1.059937 0.147041 2 1 0 1.173470 2.003994 -0.239917 3 1 0 0.925428 1.071082 1.233272 4 6 0 1.498178 -0.095470 -0.466613 5 6 0 2.228529 -0.988362 0.201017 6 1 0 1.412469 -0.191708 -1.551360 7 1 0 2.742002 -1.801760 -0.304580 8 1 0 2.342049 -0.938401 1.282483 9 6 0 -0.759914 1.059925 -0.147112 10 1 0 -1.173475 2.004001 0.239750 11 1 0 -0.925360 1.070975 -1.233353 12 6 0 -1.498227 -0.095380 0.466638 13 6 0 -2.228500 -0.988374 -0.200948 14 1 0 -1.412734 -0.191368 1.551395 15 1 0 -2.742114 -1.801702 0.304639 16 1 0 -2.341873 -0.938771 -1.282464 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7651241 2.1065737 1.7361317 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.7812662808 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=19751374. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.610657102 A.U. after 14 cycles Convg = 0.3697D-08 -V/T = 2.0103 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 0.000047531 -0.001408232 -0.001001680 2 1 0.000064954 0.000337480 -0.000105537 3 1 -0.000074764 0.000199565 0.000378092 4 6 0.000355995 0.000961686 0.001032493 5 6 0.000118196 -0.000067907 -0.000443932 6 1 -0.000312793 -0.000245806 -0.000203428 7 1 0.000070242 0.000049868 -0.000103542 8 1 0.000080013 0.000174143 0.000048908 9 6 -0.000059818 -0.001408719 0.001005516 10 1 -0.000058395 0.000334635 0.000106108 11 1 0.000075196 0.000200289 -0.000381090 12 6 -0.000355609 0.000961195 -0.001006518 13 6 -0.000125274 -0.000046840 0.000460265 14 1 0.000311361 -0.000240640 0.000185921 15 1 -0.000065717 0.000042043 0.000089826 16 1 -0.000071117 0.000157243 -0.000061405 ------------------------------------------------------------------- Cartesian Forces: Max 0.001408719 RMS 0.000494630 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000953506 RMS 0.000265346 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.05D-04 DEPred=-9.73D-05 R= 1.08D+00 SS= 1.41D+00 RLast= 2.72D-01 DXNew= 7.6313D-01 8.1579D-01 Trust test= 1.08D+00 RLast= 2.72D-01 DXMaxT set to 7.63D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00164 0.00335 0.00665 0.01706 0.01714 Eigenvalues --- 0.03188 0.03201 0.03206 0.03220 0.03902 Eigenvalues --- 0.03926 0.05379 0.05435 0.09529 0.09618 Eigenvalues --- 0.12971 0.12975 0.15988 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16880 0.21961 0.21979 Eigenvalues --- 0.22000 0.22476 0.27957 0.31588 0.34392 Eigenvalues --- 0.35225 0.35282 0.35430 0.36219 0.36420 Eigenvalues --- 0.36700 0.36740 0.36813 0.37212 0.39013 Eigenvalues --- 0.63015 0.68506 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-8.60851905D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.30871 -0.72234 0.41363 Iteration 1 RMS(Cart)= 0.01631182 RMS(Int)= 0.00011419 Iteration 2 RMS(Cart)= 0.00016448 RMS(Int)= 0.00000357 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000357 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.08039 -0.00029 -0.00032 -0.00015 -0.00048 2.07991 R2 2.07647 -0.00038 -0.00046 -0.00030 -0.00076 2.07571 R3 2.83869 0.00095 0.00098 0.00127 0.00226 2.84094 R4 2.92544 0.00046 0.00111 -0.00121 -0.00010 2.92534 R5 2.51866 0.00052 0.00046 0.00013 0.00059 2.51924 R6 2.06429 -0.00024 -0.00043 -0.00007 -0.00050 2.06379 R7 2.05355 0.00003 -0.00023 0.00029 0.00006 2.05361 R8 2.05707 -0.00006 -0.00025 0.00015 -0.00010 2.05697 R9 2.08039 -0.00029 -0.00032 -0.00016 -0.00048 2.07991 R10 2.07648 -0.00038 -0.00046 -0.00030 -0.00076 2.07571 R11 2.83870 0.00095 0.00099 0.00126 0.00225 2.84094 R12 2.51866 0.00050 0.00046 0.00011 0.00057 2.51924 R13 2.06424 -0.00022 -0.00040 -0.00007 -0.00046 2.06377 R14 2.05357 0.00003 -0.00023 0.00028 0.00005 2.05362 R15 2.05711 -0.00007 -0.00026 0.00014 -0.00012 2.05698 A1 1.85689 -0.00002 -0.00033 0.00123 0.00091 1.85779 A2 1.90859 0.00003 -0.00066 0.00085 0.00019 1.90878 A3 1.87758 0.00029 0.00019 0.00186 0.00206 1.87963 A4 1.91519 0.00011 -0.00041 -0.00041 -0.00081 1.91438 A5 1.91312 0.00013 0.00044 -0.00018 0.00026 1.91339 A6 1.98762 -0.00051 0.00069 -0.00303 -0.00234 1.98528 A7 2.18946 -0.00008 0.00014 -0.00069 -0.00055 2.18891 A8 2.02068 -0.00033 -0.00052 -0.00084 -0.00136 2.01932 A9 2.07304 0.00041 0.00038 0.00153 0.00191 2.07495 A10 2.12623 0.00004 0.00005 0.00003 0.00007 2.12630 A11 2.12240 0.00017 0.00036 0.00052 0.00088 2.12328 A12 2.03455 -0.00021 -0.00041 -0.00055 -0.00095 2.03360 A13 1.87762 0.00029 0.00017 0.00185 0.00203 1.87965 A14 1.91310 0.00013 0.00043 -0.00017 0.00027 1.91337 A15 1.98768 -0.00051 0.00068 -0.00305 -0.00237 1.98531 A16 1.85688 -0.00002 -0.00033 0.00125 0.00092 1.85780 A17 1.90850 0.00004 -0.00063 0.00087 0.00024 1.90874 A18 1.91519 0.00011 -0.00040 -0.00042 -0.00081 1.91438 A19 2.18946 -0.00008 0.00014 -0.00069 -0.00055 2.18891 A20 2.02067 -0.00033 -0.00051 -0.00083 -0.00134 2.01933 A21 2.07306 0.00040 0.00037 0.00152 0.00189 2.07495 A22 2.12632 0.00004 0.00004 0.00000 0.00003 2.12635 A23 2.12254 0.00015 0.00035 0.00046 0.00081 2.12335 A24 2.03433 -0.00019 -0.00038 -0.00046 -0.00084 2.03349 D1 2.04728 -0.00008 -0.00998 -0.01130 -0.02127 2.02602 D2 -1.09636 -0.00006 -0.00955 -0.00940 -0.01894 -1.11530 D3 0.01670 -0.00014 -0.00896 -0.01305 -0.02201 -0.00531 D4 -3.12694 -0.00012 -0.00853 -0.01114 -0.01968 3.13656 D5 -2.13506 -0.00002 -0.00973 -0.01032 -0.02006 -2.15512 D6 1.00448 0.00000 -0.00930 -0.00842 -0.01773 0.98675 D7 -0.90412 -0.00018 0.00214 -0.01069 -0.00854 -0.91267 D8 1.10802 0.00002 0.00208 -0.00830 -0.00622 1.10180 D9 -3.02226 -0.00010 0.00239 -0.01116 -0.00877 -3.03103 D10 1.10801 0.00002 0.00210 -0.00831 -0.00622 1.10180 D11 3.12015 0.00022 0.00204 -0.00592 -0.00389 3.11626 D12 -1.01012 0.00010 0.00235 -0.00878 -0.00644 -1.01656 D13 -3.02229 -0.00010 0.00241 -0.01116 -0.00875 -3.03104 D14 -1.01015 0.00010 0.00235 -0.00877 -0.00642 -1.01657 D15 1.14276 -0.00002 0.00266 -0.01163 -0.00897 1.13379 D16 -3.13802 0.00004 -0.00049 0.00397 0.00349 -3.13453 D17 0.00196 0.00004 0.00049 0.00252 0.00302 0.00498 D18 0.00567 0.00002 -0.00091 0.00202 0.00110 0.00677 D19 -3.13753 0.00002 0.00007 0.00057 0.00063 -3.13690 D20 -2.13494 -0.00002 -0.00971 -0.01027 -0.01998 -2.15492 D21 1.00470 -0.00001 -0.00926 -0.00849 -0.01776 0.98695 D22 2.04736 -0.00007 -0.00994 -0.01123 -0.02117 2.02619 D23 -1.09618 -0.00006 -0.00949 -0.00946 -0.01895 -1.11513 D24 0.01684 -0.00014 -0.00895 -0.01300 -0.02194 -0.00511 D25 -3.12670 -0.00012 -0.00850 -0.01122 -0.01972 3.13676 D26 -3.13798 0.00004 -0.00043 0.00386 0.00343 -3.13455 D27 0.00208 0.00004 0.00043 0.00249 0.00293 0.00501 D28 0.00561 0.00002 -0.00088 0.00204 0.00115 0.00676 D29 -3.13751 0.00002 -0.00002 0.00067 0.00065 -3.13686 Item Value Threshold Converged? Maximum Force 0.000954 0.000450 NO RMS Force 0.000265 0.000300 YES Maximum Displacement 0.049638 0.001800 NO RMS Displacement 0.016268 0.001200 NO Predicted change in Energy=-1.172646D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.730561 -1.054395 -0.254316 2 1 0 1.198048 -1.995799 0.072226 3 1 0 0.738924 -1.067678 -1.352622 4 6 0 1.545731 0.106182 0.244338 5 6 0 2.188890 0.985365 -0.524175 6 1 0 1.599617 0.215486 1.329628 7 1 0 2.768258 1.801170 -0.100188 8 1 0 2.162117 0.921593 -1.610477 9 6 0 -0.731407 -1.053746 0.254623 10 1 0 -1.199648 -1.994884 -0.071607 11 1 0 -0.739762 -1.066668 1.352936 12 6 0 -1.545722 0.107280 -0.244386 13 6 0 -2.188026 0.987309 0.523867 14 1 0 -1.599707 0.216165 -1.329704 15 1 0 -2.766805 1.803436 0.099683 16 1 0 -2.161123 0.924050 1.610203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100643 0.000000 3 H 1.098419 1.761362 0.000000 4 C 1.503362 2.137483 2.139899 0.000000 5 C 2.521937 3.197624 2.646453 1.333127 0.000000 6 H 2.208333 2.575286 3.095443 1.092110 2.092019 7 H 3.511441 4.112452 3.730560 2.118078 1.086724 8 H 2.791604 3.503154 2.459505 2.117821 1.088501 9 C 1.548021 2.154886 2.178372 2.555562 3.645907 10 H 2.154903 2.402007 2.501754 3.471514 4.535294 11 H 2.178361 2.501722 3.083270 2.797864 4.038736 12 C 2.555592 3.471521 2.797914 3.129846 3.846640 13 C 3.645856 4.535241 4.038715 3.846487 4.500643 14 H 2.863727 3.832184 2.667953 3.519018 3.948926 15 H 4.530351 5.491357 4.758427 4.636762 5.061359 16 H 3.968943 4.709026 4.599520 4.034261 4.845817 6 7 8 9 10 6 H 0.000000 7 H 2.434028 0.000000 8 H 3.075583 1.849874 0.000000 9 C 2.863610 4.530352 3.969010 0.000000 10 H 3.832111 5.491368 4.709078 1.100643 0.000000 11 H 2.667800 4.758389 4.599554 1.098420 1.761363 12 C 3.518861 4.636860 4.034523 1.503363 2.137455 13 C 3.948570 5.061280 4.845976 2.521931 3.197648 14 H 4.160255 4.806565 3.837680 2.208328 2.575188 15 H 4.806245 5.538670 5.291178 3.511459 4.112488 16 H 3.837180 5.290895 5.391028 2.791659 3.503298 11 12 13 14 15 11 H 0.000000 12 C 2.139898 0.000000 13 C 2.646440 1.333123 0.000000 14 H 3.095436 1.092101 2.092010 0.000000 15 H 3.730556 2.118106 1.086729 2.434069 0.000000 16 H 2.459556 2.117860 1.088509 3.075604 1.849821 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 0.760407 1.058961 0.144411 2 1 0 1.175303 2.000216 -0.247144 3 1 0 0.929858 1.072112 1.229601 4 6 0 1.493097 -0.101884 -0.468534 5 6 0 2.241707 -0.981414 0.197227 6 1 0 1.387091 -0.211082 -1.549989 7 1 0 2.752246 -1.797402 -0.307236 8 1 0 2.374661 -0.917758 1.275701 9 6 0 -0.760420 1.058956 -0.144479 10 1 0 -1.175329 2.000243 0.246986 11 1 0 -0.929852 1.072010 -1.229674 12 6 0 -1.493170 -0.101802 0.468560 13 6 0 -2.241622 -0.981484 -0.197169 14 1 0 -1.387349 -0.210793 1.550044 15 1 0 -2.752225 -1.797430 0.307310 16 1 0 -2.374401 -0.918110 -1.275689 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8001486 2.0951673 1.7307487 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.7048091430 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=19751374. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.610678873 A.U. after 10 cycles Convg = 0.6293D-08 -V/T = 2.0103 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 -0.000030582 -0.000608768 -0.000538097 2 1 0.000059202 0.000190196 -0.000043205 3 1 -0.000029566 0.000076297 0.000145323 4 6 0.000335680 0.000503247 0.000382398 5 6 0.000003753 -0.000177197 -0.000074907 6 1 -0.000141753 -0.000114188 -0.000080377 7 1 -0.000000422 0.000066196 -0.000050120 8 1 0.000034713 0.000064910 0.000026016 9 6 0.000024534 -0.000610823 0.000538613 10 1 -0.000056240 0.000188563 0.000044036 11 1 0.000029627 0.000076408 -0.000146144 12 6 -0.000330933 0.000502569 -0.000376842 13 6 -0.000011016 -0.000162279 0.000085875 14 1 0.000141056 -0.000113319 0.000074699 15 1 0.000002839 0.000061710 0.000043349 16 1 -0.000030889 0.000056476 -0.000030615 ------------------------------------------------------------------- Cartesian Forces: Max 0.000610823 RMS 0.000235044 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000459039 RMS 0.000118917 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -2.18D-05 DEPred=-1.17D-05 R= 1.86D+00 SS= 1.41D+00 RLast= 7.33D-02 DXNew= 1.2834D+00 2.1980D-01 Trust test= 1.86D+00 RLast= 7.33D-02 DXMaxT set to 7.63D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00175 0.00272 0.00665 0.01715 0.01724 Eigenvalues --- 0.03190 0.03204 0.03206 0.03279 0.03918 Eigenvalues --- 0.04003 0.05029 0.05378 0.09493 0.09510 Eigenvalues --- 0.12681 0.12960 0.14958 0.16000 0.16000 Eigenvalues --- 0.16000 0.16007 0.16025 0.20371 0.21960 Eigenvalues --- 0.22000 0.22008 0.28071 0.31208 0.31589 Eigenvalues --- 0.35115 0.35225 0.35427 0.35431 0.36337 Eigenvalues --- 0.36502 0.36705 0.36749 0.36814 0.37604 Eigenvalues --- 0.63014 0.67970 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-2.53119102D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.47870 -0.34144 -0.41134 0.27409 Iteration 1 RMS(Cart)= 0.00823403 RMS(Int)= 0.00002181 Iteration 2 RMS(Cart)= 0.00003148 RMS(Int)= 0.00000259 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000259 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.07991 -0.00015 -0.00056 0.00001 -0.00055 2.07936 R2 2.07571 -0.00015 -0.00076 0.00019 -0.00057 2.07514 R3 2.84094 0.00046 0.00205 0.00002 0.00207 2.84301 R4 2.92534 0.00029 0.00121 -0.00055 0.00067 2.92600 R5 2.51924 0.00004 0.00065 -0.00066 -0.00002 2.51923 R6 2.06379 -0.00010 -0.00053 0.00015 -0.00038 2.06341 R7 2.05361 0.00003 -0.00003 0.00016 0.00013 2.05374 R8 2.05697 -0.00003 -0.00018 0.00007 -0.00011 2.05686 R9 2.07991 -0.00015 -0.00056 0.00001 -0.00055 2.07936 R10 2.07571 -0.00015 -0.00077 0.00019 -0.00057 2.07514 R11 2.84094 0.00046 0.00205 0.00001 0.00207 2.84301 R12 2.51924 0.00005 0.00064 -0.00065 -0.00001 2.51922 R13 2.06377 -0.00009 -0.00049 0.00013 -0.00036 2.06341 R14 2.05362 0.00003 -0.00004 0.00015 0.00012 2.05374 R15 2.05698 -0.00004 -0.00020 0.00008 -0.00012 2.05686 A1 1.85779 -0.00001 0.00063 0.00029 0.00092 1.85871 A2 1.90878 -0.00005 -0.00039 -0.00065 -0.00105 1.90773 A3 1.87963 0.00015 0.00135 0.00035 0.00170 1.88133 A4 1.91438 0.00007 -0.00053 0.00064 0.00012 1.91450 A5 1.91339 0.00005 0.00032 0.00021 0.00053 1.91392 A6 1.98528 -0.00019 -0.00123 -0.00079 -0.00202 1.98326 A7 2.18891 -0.00003 -0.00016 -0.00024 -0.00040 2.18851 A8 2.01932 -0.00016 -0.00135 0.00002 -0.00133 2.01799 A9 2.07495 0.00018 0.00151 0.00022 0.00173 2.07668 A10 2.12630 0.00004 0.00015 0.00015 0.00031 2.12661 A11 2.12328 0.00005 0.00074 -0.00022 0.00051 2.12380 A12 2.03360 -0.00009 -0.00089 0.00007 -0.00082 2.03278 A13 1.87965 0.00015 0.00132 0.00035 0.00168 1.88133 A14 1.91337 0.00005 0.00032 0.00022 0.00055 1.91392 A15 1.98531 -0.00020 -0.00126 -0.00080 -0.00206 1.98326 A16 1.85780 -0.00001 0.00063 0.00029 0.00092 1.85872 A17 1.90874 -0.00005 -0.00035 -0.00065 -0.00100 1.90774 A18 1.91438 0.00007 -0.00052 0.00064 0.00012 1.91450 A19 2.18891 -0.00003 -0.00016 -0.00024 -0.00040 2.18851 A20 2.01933 -0.00016 -0.00134 0.00000 -0.00133 2.01799 A21 2.07495 0.00018 0.00150 0.00023 0.00173 2.07668 A22 2.12635 0.00004 0.00012 0.00014 0.00026 2.12661 A23 2.12335 0.00005 0.00068 -0.00023 0.00045 2.12379 A24 2.03349 -0.00008 -0.00080 0.00009 -0.00071 2.03278 D1 2.02602 -0.00004 -0.01172 -0.00098 -0.01270 2.01332 D2 -1.11530 -0.00005 -0.01072 -0.00196 -0.01268 -1.12798 D3 -0.00531 -0.00004 -0.01195 -0.00133 -0.01327 -0.01858 D4 3.13656 -0.00005 -0.01094 -0.00230 -0.01325 3.12331 D5 -2.15512 -0.00001 -0.01108 -0.00153 -0.01262 -2.16774 D6 0.98675 -0.00002 -0.01008 -0.00251 -0.01259 0.97416 D7 -0.91267 -0.00011 -0.00040 0.00185 0.00145 -0.91122 D8 1.10180 -0.00001 0.00124 0.00250 0.00374 1.10555 D9 -3.03103 -0.00002 -0.00009 0.00294 0.00285 -3.02818 D10 1.10180 -0.00001 0.00125 0.00250 0.00375 1.10554 D11 3.11626 0.00009 0.00289 0.00315 0.00604 3.12231 D12 -1.01656 0.00008 0.00156 0.00359 0.00515 -1.01142 D13 -3.03104 -0.00002 -0.00007 0.00294 0.00286 -3.02817 D14 -1.01657 0.00008 0.00157 0.00359 0.00516 -1.01141 D15 1.13379 0.00006 0.00024 0.00403 0.00427 1.13806 D16 -3.13453 -0.00004 0.00085 -0.00129 -0.00043 -3.13497 D17 0.00498 0.00000 0.00127 -0.00029 0.00098 0.00596 D18 0.00677 -0.00003 -0.00016 -0.00029 -0.00046 0.00632 D19 -3.13690 0.00001 0.00026 0.00071 0.00096 -3.13594 D20 -2.15492 -0.00001 -0.01107 -0.00160 -0.01266 -2.16758 D21 0.98695 -0.00002 -0.01011 -0.00255 -0.01266 0.97429 D22 2.02619 -0.00004 -0.01168 -0.00105 -0.01273 2.01347 D23 -1.11513 -0.00004 -0.01072 -0.00200 -0.01272 -1.12785 D24 -0.00511 -0.00004 -0.01194 -0.00139 -0.01333 -0.01844 D25 3.13676 -0.00005 -0.01098 -0.00234 -0.01333 3.12343 D26 -3.13455 -0.00004 0.00086 -0.00131 -0.00044 -3.13499 D27 0.00501 0.00000 0.00119 -0.00027 0.00092 0.00593 D28 0.00676 -0.00003 -0.00011 -0.00033 -0.00044 0.00631 D29 -3.13686 0.00001 0.00021 0.00071 0.00092 -3.13594 Item Value Threshold Converged? Maximum Force 0.000459 0.000450 NO RMS Force 0.000119 0.000300 YES Maximum Displacement 0.027645 0.001800 NO RMS Displacement 0.008236 0.001200 NO Predicted change in Energy=-6.100807D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.729680 -1.052870 -0.257316 2 1 0 1.199735 -1.993845 0.065776 3 1 0 0.734175 -1.063024 -1.355377 4 6 0 1.545875 0.108000 0.242286 5 6 0 2.196946 0.981520 -0.526006 6 1 0 1.591933 0.220555 1.327401 7 1 0 2.776017 1.797749 -0.102258 8 1 0 2.176653 0.913832 -1.612155 9 6 0 -0.730549 -1.052223 0.257650 10 1 0 -1.201330 -1.992940 -0.065134 11 1 0 -0.735046 -1.062012 1.355714 12 6 0 -1.545843 0.109118 -0.242323 13 6 0 -2.196099 0.983483 0.525694 14 1 0 -1.591921 0.221289 -1.327479 15 1 0 -2.774528 1.800035 0.101690 16 1 0 -2.175752 0.916197 1.611866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100352 0.000000 3 H 1.098117 1.761490 0.000000 4 C 1.504459 2.137457 2.140719 0.000000 5 C 2.522659 3.193342 2.647209 1.333118 0.000000 6 H 2.208261 2.578582 3.095257 1.091909 2.092899 7 H 3.512487 4.109633 3.731413 2.118304 1.086791 8 H 2.792353 3.496341 2.460617 2.118064 1.088445 9 C 1.548374 2.156262 2.178851 2.555086 3.649720 10 H 2.156262 2.404631 2.505125 3.472116 4.539614 11 H 2.178847 2.505121 3.083606 2.794862 4.038994 12 C 2.555082 3.472114 2.794868 3.129467 3.853574 13 C 3.649661 4.539570 4.038951 3.853461 4.517181 14 H 2.856320 3.826398 2.657247 3.510379 3.946622 15 H 4.532927 5.494504 4.757220 4.642050 5.077354 16 H 3.976506 4.717272 4.603208 4.047152 4.867778 6 7 8 9 10 6 H 0.000000 7 H 2.435882 0.000000 8 H 3.076283 1.849415 0.000000 9 C 2.856266 4.532977 3.976603 0.000000 10 H 3.826360 5.494542 4.717347 1.100351 0.000000 11 H 2.657181 4.757256 4.603281 1.098117 1.761493 12 C 3.510283 4.642151 4.047342 1.504457 2.137459 13 C 3.946388 5.077331 4.867876 2.522654 3.193389 14 H 4.145517 4.802633 3.842240 2.208264 2.578543 15 H 4.802406 5.554291 5.313832 3.512484 4.109676 16 H 3.841912 5.313697 5.416433 2.792344 3.496413 11 12 13 14 15 11 H 0.000000 12 C 2.140715 0.000000 13 C 2.647198 1.333116 0.000000 14 H 3.095258 1.091910 2.092898 0.000000 15 H 3.731404 2.118304 1.086792 2.435882 0.000000 16 H 2.460601 2.118060 1.088444 3.076281 1.849415 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 0.760200 1.057327 0.146383 2 1 0 1.177553 1.998160 -0.242749 3 1 0 0.927433 1.067327 1.231645 4 6 0 1.492833 -0.103798 -0.468787 5 6 0 2.250245 -0.977682 0.194429 6 1 0 1.377472 -0.216220 -1.548749 7 1 0 2.759762 -1.794082 -0.310546 8 1 0 2.391221 -0.910137 1.271590 9 6 0 -0.760236 1.057331 -0.146421 10 1 0 -1.177575 1.998190 0.242662 11 1 0 -0.927462 1.067275 -1.231684 12 6 0 -1.492882 -0.103755 0.468801 13 6 0 -2.250170 -0.977755 -0.194401 14 1 0 -1.377628 -0.216058 1.548788 15 1 0 -2.759688 -1.794136 0.310603 16 1 0 -2.391040 -0.910326 -1.271583 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8242192 2.0860129 1.7263051 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.6287553552 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=19751374. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.610684916 A.U. after 9 cycles Convg = 0.7408D-08 -V/T = 2.0103 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 -0.000043870 0.000005945 0.000071129 2 1 0.000016463 -0.000021751 -0.000004556 3 1 -0.000009881 -0.000000630 -0.000001391 4 6 -0.000000707 0.000040854 -0.000085788 5 6 -0.000006878 -0.000003042 0.000052048 6 1 -0.000002109 -0.000015247 0.000011876 7 1 0.000008202 0.000001323 -0.000007964 8 1 0.000002868 -0.000007568 -0.000003943 9 6 0.000044452 0.000005445 -0.000071358 10 1 -0.000016807 -0.000021727 0.000004834 11 1 0.000009972 -0.000000848 0.000001639 12 6 0.000001577 0.000040684 0.000082694 13 6 0.000005114 -0.000001784 -0.000050709 14 1 0.000002675 -0.000015403 -0.000010644 15 1 -0.000008283 0.000001099 0.000007892 16 1 -0.000002788 -0.000007350 0.000004240 ------------------------------------------------------------------- Cartesian Forces: Max 0.000085788 RMS 0.000028837 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000044690 RMS 0.000014336 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 1 2 3 4 5 6 DE= -6.04D-06 DEPred=-6.10D-06 R= 9.91D-01 SS= 1.41D+00 RLast= 4.68D-02 DXNew= 1.2834D+00 1.4041D-01 Trust test= 9.91D-01 RLast= 4.68D-02 DXMaxT set to 7.63D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00161 0.00280 0.00665 0.01717 0.01729 Eigenvalues --- 0.03195 0.03203 0.03208 0.03269 0.03930 Eigenvalues --- 0.04030 0.04994 0.05378 0.09475 0.09494 Eigenvalues --- 0.12402 0.12947 0.14642 0.16000 0.16000 Eigenvalues --- 0.16000 0.16005 0.16053 0.20500 0.21960 Eigenvalues --- 0.22000 0.22146 0.28007 0.30811 0.31588 Eigenvalues --- 0.35215 0.35225 0.35430 0.35460 0.36348 Eigenvalues --- 0.36521 0.36706 0.36749 0.36814 0.37835 Eigenvalues --- 0.63014 0.67526 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-3.42568562D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.96131 0.10461 -0.04661 -0.02677 0.00746 Iteration 1 RMS(Cart)= 0.00195796 RMS(Int)= 0.00000136 Iteration 2 RMS(Cart)= 0.00000205 RMS(Int)= 0.00000011 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.07936 0.00002 0.00001 0.00007 0.00008 2.07944 R2 2.07514 0.00000 -0.00002 0.00002 0.00000 2.07515 R3 2.84301 0.00000 0.00002 0.00001 0.00004 2.84305 R4 2.92600 -0.00004 -0.00012 -0.00013 -0.00025 2.92575 R5 2.51923 -0.00003 0.00004 -0.00008 -0.00004 2.51919 R6 2.06341 0.00001 -0.00003 0.00005 0.00002 2.06343 R7 2.05374 0.00000 -0.00002 0.00003 0.00000 2.05374 R8 2.05686 0.00000 -0.00001 0.00002 0.00001 2.05687 R9 2.07936 0.00002 0.00001 0.00007 0.00008 2.07944 R10 2.07514 0.00000 -0.00002 0.00002 0.00001 2.07515 R11 2.84301 0.00000 0.00002 0.00002 0.00004 2.84305 R12 2.51922 -0.00003 0.00003 -0.00007 -0.00004 2.51919 R13 2.06341 0.00001 -0.00002 0.00004 0.00002 2.06343 R14 2.05374 0.00000 -0.00002 0.00003 0.00000 2.05374 R15 2.05686 0.00000 -0.00001 0.00003 0.00001 2.05687 A1 1.85871 0.00000 -0.00007 -0.00002 -0.00009 1.85863 A2 1.90773 0.00000 0.00005 -0.00002 0.00003 1.90776 A3 1.88133 0.00001 0.00002 0.00010 0.00012 1.88146 A4 1.91450 0.00000 -0.00009 0.00003 -0.00006 1.91444 A5 1.91392 -0.00001 0.00002 -0.00011 -0.00008 1.91384 A6 1.98326 0.00001 0.00005 0.00001 0.00006 1.98332 A7 2.18851 0.00004 -0.00002 0.00019 0.00017 2.18868 A8 2.01799 -0.00004 0.00003 -0.00020 -0.00018 2.01782 A9 2.07668 -0.00001 -0.00001 0.00001 0.00001 2.07669 A10 2.12661 0.00002 -0.00002 0.00011 0.00009 2.12669 A11 2.12380 -0.00001 0.00003 -0.00009 -0.00006 2.12374 A12 2.03278 0.00000 -0.00001 -0.00002 -0.00003 2.03275 A13 1.88133 0.00001 0.00002 0.00010 0.00012 1.88146 A14 1.91392 -0.00001 0.00002 -0.00010 -0.00008 1.91384 A15 1.98326 0.00001 0.00005 0.00001 0.00006 1.98332 A16 1.85872 0.00000 -0.00007 -0.00002 -0.00009 1.85863 A17 1.90774 0.00000 0.00005 -0.00002 0.00003 1.90777 A18 1.91450 0.00000 -0.00009 0.00004 -0.00005 1.91444 A19 2.18851 0.00004 -0.00002 0.00019 0.00017 2.18868 A20 2.01799 -0.00004 0.00003 -0.00020 -0.00018 2.01782 A21 2.07668 -0.00001 -0.00001 0.00001 0.00001 2.07669 A22 2.12661 0.00002 -0.00002 0.00011 0.00008 2.12670 A23 2.12379 -0.00001 0.00003 -0.00009 -0.00006 2.12373 A24 2.03278 0.00000 -0.00001 -0.00002 -0.00003 2.03275 D1 2.01332 -0.00001 -0.00213 -0.00032 -0.00244 2.01087 D2 -1.12798 0.00000 -0.00188 0.00003 -0.00185 -1.12983 D3 -0.01858 -0.00001 -0.00202 -0.00030 -0.00233 -0.02091 D4 3.12331 0.00000 -0.00178 0.00005 -0.00173 3.12158 D5 -2.16774 0.00000 -0.00202 -0.00020 -0.00222 -2.16996 D6 0.97416 0.00001 -0.00178 0.00016 -0.00163 0.97253 D7 -0.91122 0.00001 -0.00104 0.00044 -0.00061 -0.91183 D8 1.10555 0.00000 -0.00110 0.00041 -0.00069 1.10486 D9 -3.02818 0.00000 -0.00116 0.00039 -0.00077 -3.02895 D10 1.10554 0.00000 -0.00110 0.00041 -0.00068 1.10486 D11 3.12231 0.00000 -0.00115 0.00038 -0.00076 3.12154 D12 -1.01142 0.00000 -0.00121 0.00036 -0.00085 -1.01227 D13 -3.02817 0.00000 -0.00116 0.00038 -0.00078 -3.02895 D14 -1.01141 0.00000 -0.00121 0.00036 -0.00086 -1.01226 D15 1.13806 -0.00001 -0.00128 0.00033 -0.00094 1.13711 D16 -3.13497 0.00001 0.00034 0.00020 0.00054 -3.13443 D17 0.00596 0.00000 0.00027 -0.00003 0.00024 0.00620 D18 0.00632 0.00000 0.00009 -0.00017 -0.00008 0.00624 D19 -3.13594 -0.00001 0.00002 -0.00040 -0.00037 -3.13631 D20 -2.16758 0.00000 -0.00201 -0.00025 -0.00226 -2.16984 D21 0.97429 0.00001 -0.00177 0.00011 -0.00166 0.97263 D22 2.01347 -0.00001 -0.00211 -0.00037 -0.00248 2.01098 D23 -1.12785 0.00000 -0.00187 0.00000 -0.00188 -1.12973 D24 -0.01844 -0.00001 -0.00201 -0.00035 -0.00236 -0.02080 D25 3.12343 0.00000 -0.00177 0.00001 -0.00176 3.12167 D26 -3.13499 0.00001 0.00034 0.00021 0.00055 -3.13445 D27 0.00593 0.00000 0.00027 -0.00002 0.00025 0.00618 D28 0.00631 0.00000 0.00009 -0.00017 -0.00008 0.00624 D29 -3.13594 -0.00001 0.00002 -0.00040 -0.00037 -3.13632 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.006423 0.001800 NO RMS Displacement 0.001957 0.001200 NO Predicted change in Energy=-9.699594D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.729609 -1.052412 -0.257324 2 1 0 1.199901 -1.993247 0.065967 3 1 0 0.733965 -1.062961 -1.355384 4 6 0 1.545738 0.108786 0.241680 5 6 0 2.198681 0.980702 -0.526808 6 1 0 1.590459 0.222628 1.326728 7 1 0 2.777961 1.796954 -0.103383 8 1 0 2.180006 0.911438 -1.612892 9 6 0 -0.730472 -1.051758 0.257664 10 1 0 -1.201498 -1.992330 -0.065320 11 1 0 -0.734832 -1.061943 1.355728 12 6 0 -1.545688 0.109919 -0.241717 13 6 0 -2.197848 0.982667 0.526492 14 1 0 -1.590401 0.223388 -1.326805 15 1 0 -2.776482 1.799240 0.102804 16 1 0 -2.179151 0.913793 1.612600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100392 0.000000 3 H 1.098120 1.761467 0.000000 4 C 1.504478 2.137527 2.140696 0.000000 5 C 2.522766 3.192698 2.647355 1.333097 0.000000 6 H 2.208170 2.579178 3.095165 1.091920 2.092895 7 H 3.512596 4.109085 3.731560 2.118337 1.086794 8 H 2.792477 3.495193 2.460813 2.118014 1.088450 9 C 1.548240 2.156267 2.178674 2.555043 3.650510 10 H 2.156266 2.404985 2.504797 3.472210 4.540166 11 H 2.178672 2.504795 3.083422 2.795122 4.040029 12 C 2.555041 3.472209 2.795124 3.128991 3.854846 13 C 3.650468 4.540137 4.039997 3.854766 4.520941 14 H 2.855504 3.826104 2.656724 3.508368 3.945968 15 H 4.533683 5.495083 4.758334 4.643113 5.081207 16 H 3.977872 4.718151 4.604642 4.049970 4.873085 6 7 8 9 10 6 H 0.000000 7 H 2.435955 0.000000 8 H 3.076262 1.849407 0.000000 9 C 2.855465 4.533719 3.977939 0.000000 10 H 3.826077 5.495108 4.718201 1.100391 0.000000 11 H 2.656679 4.758361 4.604695 1.098120 1.761469 12 C 3.508296 4.643185 4.050105 1.504477 2.137529 13 C 3.945796 5.081188 4.873156 2.522765 3.192735 14 H 4.142356 4.801610 3.843336 2.208170 2.579146 15 H 4.801444 5.558268 5.319641 3.512596 4.109117 16 H 3.843097 5.319542 5.422735 2.792475 3.495250 11 12 13 14 15 11 H 0.000000 12 C 2.140696 0.000000 13 C 2.647353 1.333097 0.000000 14 H 3.095167 1.091921 2.092895 0.000000 15 H 3.731558 2.118338 1.086794 2.435956 0.000000 16 H 2.460808 2.118014 1.088450 3.076262 1.849406 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 0.760196 1.056961 0.146085 2 1 0 1.177591 1.997655 -0.243450 3 1 0 0.927754 1.067347 1.231296 4 6 0 1.492586 -0.104491 -0.468805 5 6 0 2.252159 -0.976780 0.193997 6 1 0 1.375451 -0.218192 -1.548453 7 1 0 2.761711 -1.793201 -0.310913 8 1 0 2.395186 -0.907668 1.270794 9 6 0 -0.760221 1.056965 -0.146113 10 1 0 -1.177603 1.997678 0.243388 11 1 0 -0.927774 1.067313 -1.231325 12 6 0 -1.492621 -0.104458 0.468815 13 6 0 -2.252105 -0.976833 -0.193977 14 1 0 -1.375567 -0.218069 1.548483 15 1 0 -2.761660 -1.793237 0.310957 16 1 0 -2.395056 -0.907808 -1.270789 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8301410 2.0840573 1.7253381 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.6175790529 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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=19751374. SCF Done: E(RB3LYP) = -234.610684998 A.U. after 7 cycles Convg = 0.9115D-08 -V/T = 2.0103 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 -0.000016968 0.000007236 0.000014217 2 1 0.000004753 0.000000878 -0.000000519 3 1 0.000000780 -0.000003740 -0.000007030 4 6 0.000009940 0.000000251 -0.000023715 5 6 0.000001313 -0.000004420 0.000016831 6 1 -0.000004146 -0.000001905 0.000007314 7 1 -0.000002016 0.000000548 -0.000002617 8 1 -0.000002803 0.000001041 -0.000004256 9 6 0.000017247 0.000007350 -0.000014392 10 1 -0.000005071 0.000000840 0.000000671 11 1 -0.000000731 -0.000003682 0.000007035 12 6 -0.000010031 0.000000493 0.000023370 13 6 -0.000001790 -0.000004802 -0.000016689 14 1 0.000004576 -0.000001765 -0.000006989 15 1 0.000001970 0.000000490 0.000002532 16 1 0.000002977 0.000001187 0.000004237 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023715 RMS 0.000008442 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000011568 RMS 0.000004305 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 2 3 4 5 6 7 DE= -8.13D-08 DEPred=-9.70D-08 R= 8.38D-01 Trust test= 8.38D-01 RLast= 7.64D-03 DXMaxT set to 7.63D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00170 0.00277 0.00665 0.01718 0.01810 Eigenvalues --- 0.03203 0.03204 0.03238 0.03334 0.03930 Eigenvalues --- 0.04196 0.04990 0.05378 0.09484 0.09495 Eigenvalues --- 0.12070 0.12948 0.14489 0.15990 0.16000 Eigenvalues --- 0.16000 0.16001 0.16009 0.20436 0.21104 Eigenvalues --- 0.21960 0.22000 0.27913 0.30889 0.31588 Eigenvalues --- 0.35193 0.35225 0.35430 0.35574 0.36346 Eigenvalues --- 0.36512 0.36707 0.36763 0.36814 0.37760 Eigenvalues --- 0.63015 0.67418 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-2.81890835D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.07131 -0.05122 -0.04131 0.01993 0.00130 Iteration 1 RMS(Cart)= 0.00021793 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.07944 0.00000 0.00000 0.00000 0.00000 2.07944 R2 2.07515 0.00001 0.00000 0.00002 0.00002 2.07516 R3 2.84305 0.00000 0.00000 -0.00001 -0.00001 2.84304 R4 2.92575 -0.00001 0.00001 -0.00004 -0.00003 2.92572 R5 2.51919 -0.00001 -0.00001 0.00000 -0.00002 2.51917 R6 2.06343 0.00001 0.00000 0.00002 0.00002 2.06345 R7 2.05374 0.00000 0.00000 -0.00001 0.00000 2.05374 R8 2.05687 0.00000 0.00000 0.00001 0.00001 2.05688 R9 2.07944 0.00000 0.00000 0.00000 0.00000 2.07944 R10 2.07515 0.00001 0.00000 0.00002 0.00002 2.07516 R11 2.84305 0.00000 0.00000 -0.00001 -0.00001 2.84304 R12 2.51919 -0.00001 -0.00001 0.00000 -0.00002 2.51917 R13 2.06343 0.00001 0.00000 0.00002 0.00002 2.06345 R14 2.05374 0.00000 0.00000 -0.00001 0.00000 2.05374 R15 2.05687 0.00000 0.00000 0.00001 0.00001 2.05688 A1 1.85863 0.00000 0.00000 -0.00002 -0.00002 1.85861 A2 1.90776 0.00000 -0.00002 -0.00002 -0.00005 1.90771 A3 1.88146 0.00000 0.00000 0.00003 0.00003 1.88149 A4 1.91444 0.00000 0.00002 0.00002 0.00004 1.91448 A5 1.91384 0.00000 0.00000 0.00001 0.00001 1.91385 A6 1.98332 0.00000 0.00000 -0.00001 -0.00001 1.98331 A7 2.18868 0.00001 0.00002 0.00005 0.00007 2.18874 A8 2.01782 -0.00001 -0.00002 -0.00006 -0.00008 2.01774 A9 2.07669 0.00000 0.00000 0.00001 0.00001 2.07670 A10 2.12669 0.00000 0.00001 0.00001 0.00002 2.12672 A11 2.12374 0.00000 -0.00001 0.00000 -0.00001 2.12372 A12 2.03275 0.00000 0.00000 -0.00001 -0.00001 2.03275 A13 1.88146 0.00000 0.00000 0.00003 0.00003 1.88149 A14 1.91384 0.00000 0.00000 0.00001 0.00001 1.91385 A15 1.98332 0.00000 0.00000 -0.00001 -0.00001 1.98331 A16 1.85863 0.00000 0.00000 -0.00002 -0.00002 1.85861 A17 1.90777 0.00000 -0.00002 -0.00003 -0.00005 1.90772 A18 1.91444 0.00000 0.00002 0.00002 0.00004 1.91448 A19 2.18868 0.00001 0.00002 0.00005 0.00007 2.18874 A20 2.01782 -0.00001 -0.00002 -0.00006 -0.00008 2.01774 A21 2.07669 0.00000 0.00000 0.00001 0.00001 2.07670 A22 2.12670 0.00000 0.00001 0.00001 0.00002 2.12672 A23 2.12373 0.00000 -0.00001 0.00000 -0.00001 2.12372 A24 2.03275 0.00000 0.00000 -0.00001 -0.00001 2.03275 D1 2.01087 0.00000 0.00012 0.00004 0.00016 2.01103 D2 -1.12983 0.00000 0.00011 -0.00003 0.00007 -1.12975 D3 -0.02091 0.00000 0.00012 0.00007 0.00019 -0.02072 D4 3.12158 0.00000 0.00011 0.00000 0.00010 3.12168 D5 -2.16996 0.00000 0.00011 0.00005 0.00016 -2.16980 D6 0.97253 0.00000 0.00010 -0.00002 0.00007 0.97260 D7 -0.91183 0.00000 0.00021 -0.00009 0.00012 -0.91171 D8 1.10486 0.00000 0.00021 -0.00010 0.00012 1.10498 D9 -3.02895 0.00000 0.00024 -0.00007 0.00016 -3.02879 D10 1.10486 0.00000 0.00021 -0.00010 0.00012 1.10497 D11 3.12154 0.00000 0.00022 -0.00010 0.00012 3.12166 D12 -1.01227 0.00000 0.00024 -0.00008 0.00016 -1.01210 D13 -3.02895 0.00000 0.00024 -0.00007 0.00016 -3.02878 D14 -1.01226 0.00000 0.00024 -0.00008 0.00016 -1.01210 D15 1.13711 0.00000 0.00026 -0.00005 0.00021 1.13732 D16 -3.13443 0.00000 -0.00005 -0.00004 -0.00009 -3.13452 D17 0.00620 0.00000 -0.00004 0.00006 0.00002 0.00623 D18 0.00624 0.00000 -0.00004 0.00004 0.00000 0.00624 D19 -3.13631 0.00000 -0.00002 0.00014 0.00011 -3.13620 D20 -2.16984 0.00000 0.00010 0.00002 0.00012 -2.16972 D21 0.97263 0.00000 0.00009 -0.00006 0.00003 0.97266 D22 2.01098 0.00000 0.00011 0.00001 0.00012 2.01110 D23 -1.12973 0.00000 0.00010 -0.00007 0.00004 -1.12969 D24 -0.02080 0.00000 0.00012 0.00004 0.00015 -0.02065 D25 3.12167 0.00000 0.00010 -0.00004 0.00007 3.12174 D26 -3.13445 0.00000 -0.00005 -0.00004 -0.00009 -3.13454 D27 0.00618 0.00000 -0.00004 0.00007 0.00003 0.00621 D28 0.00624 0.00000 -0.00004 0.00004 0.00000 0.00624 D29 -3.13632 0.00000 -0.00002 0.00014 0.00012 -3.13620 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000644 0.001800 YES RMS Displacement 0.000218 0.001200 YES Predicted change in Energy=-4.052789D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1004 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0981 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5045 -DE/DX = 0.0 ! ! R4 R(1,9) 1.5482 -DE/DX = 0.0 ! ! R5 R(4,5) 1.3331 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0919 -DE/DX = 0.0 ! ! R7 R(5,7) 1.0868 -DE/DX = 0.0 ! ! R8 R(5,8) 1.0884 -DE/DX = 0.0 ! ! R9 R(9,10) 1.1004 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0981 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5045 -DE/DX = 0.0 ! ! R12 R(12,13) 1.3331 -DE/DX = 0.0 ! ! R13 R(12,14) 1.0919 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0868 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0885 -DE/DX = 0.0 ! ! A1 A(2,1,3) 106.4914 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.3067 -DE/DX = 0.0 ! ! A3 A(2,1,9) 107.7995 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.6896 -DE/DX = 0.0 ! ! A5 A(3,1,9) 109.6549 -DE/DX = 0.0 ! ! A6 A(4,1,9) 113.636 -DE/DX = 0.0 ! ! A7 A(1,4,5) 125.4021 -DE/DX = 0.0 ! ! A8 A(1,4,6) 115.6123 -DE/DX = 0.0 ! ! A9 A(5,4,6) 118.9856 -DE/DX = 0.0 ! ! A10 A(4,5,7) 121.8506 -DE/DX = 0.0 ! ! A11 A(4,5,8) 121.6811 -DE/DX = 0.0 ! ! A12 A(7,5,8) 116.4683 -DE/DX = 0.0 ! ! A13 A(1,9,10) 107.7995 -DE/DX = 0.0 ! ! A14 A(1,9,11) 109.6547 -DE/DX = 0.0 ! ! A15 A(1,9,12) 113.6359 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.4916 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.3069 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.6896 -DE/DX = 0.0 ! ! A19 A(9,12,13) 125.4021 -DE/DX = 0.0 ! ! A20 A(9,12,14) 115.6124 -DE/DX = 0.0 ! ! A21 A(13,12,14) 118.9855 -DE/DX = 0.0 ! ! A22 A(12,13,15) 121.8507 -DE/DX = 0.0 ! ! A23 A(12,13,16) 121.681 -DE/DX = 0.0 ! ! A24 A(15,13,16) 116.4683 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 115.2145 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -64.7343 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -1.1979 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 178.8533 -DE/DX = 0.0 ! ! D5 D(9,1,4,5) -124.3294 -DE/DX = 0.0 ! ! D6 D(9,1,4,6) 55.7218 -DE/DX = 0.0 ! ! D7 D(2,1,9,10) -52.2437 -DE/DX = 0.0 ! ! D8 D(2,1,9,11) 63.3038 -DE/DX = 0.0 ! ! D9 D(2,1,9,12) -173.546 -DE/DX = 0.0 ! ! D10 D(3,1,9,10) 63.3037 -DE/DX = 0.0 ! ! D11 D(3,1,9,11) 178.8512 -DE/DX = 0.0 ! ! D12 D(3,1,9,12) -57.9986 -DE/DX = 0.0 ! ! D13 D(4,1,9,10) -173.5459 -DE/DX = 0.0 ! ! D14 D(4,1,9,11) -57.9983 -DE/DX = 0.0 ! ! D15 D(4,1,9,12) 65.1519 -DE/DX = 0.0 ! ! D16 D(1,4,5,7) -179.5897 -DE/DX = 0.0 ! ! D17 D(1,4,5,8) 0.3554 -DE/DX = 0.0 ! ! D18 D(6,4,5,7) 0.3576 -DE/DX = 0.0 ! ! D19 D(6,4,5,8) -179.6973 -DE/DX = 0.0 ! ! D20 D(1,9,12,13) -124.3229 -DE/DX = 0.0 ! ! D21 D(1,9,12,14) 55.7276 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) 115.2209 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) -64.7286 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -1.1918 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 178.8587 -DE/DX = 0.0 ! ! D26 D(9,12,13,15) -179.5906 -DE/DX = 0.0 ! ! D27 D(9,12,13,16) 0.3542 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) 0.3574 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) -179.6978 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.729609 -1.052412 -0.257324 2 1 0 1.199901 -1.993247 0.065967 3 1 0 0.733965 -1.062961 -1.355384 4 6 0 1.545738 0.108786 0.241680 5 6 0 2.198681 0.980702 -0.526808 6 1 0 1.590459 0.222628 1.326728 7 1 0 2.777961 1.796954 -0.103383 8 1 0 2.180006 0.911438 -1.612892 9 6 0 -0.730472 -1.051758 0.257664 10 1 0 -1.201498 -1.992330 -0.065320 11 1 0 -0.734832 -1.061943 1.355728 12 6 0 -1.545688 0.109919 -0.241717 13 6 0 -2.197848 0.982667 0.526492 14 1 0 -1.590401 0.223388 -1.326805 15 1 0 -2.776482 1.799240 0.102804 16 1 0 -2.179151 0.913793 1.612600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100392 0.000000 3 H 1.098120 1.761467 0.000000 4 C 1.504478 2.137527 2.140696 0.000000 5 C 2.522766 3.192698 2.647355 1.333097 0.000000 6 H 2.208170 2.579178 3.095165 1.091920 2.092895 7 H 3.512596 4.109085 3.731560 2.118337 1.086794 8 H 2.792477 3.495193 2.460813 2.118014 1.088450 9 C 1.548240 2.156267 2.178674 2.555043 3.650510 10 H 2.156266 2.404985 2.504797 3.472210 4.540166 11 H 2.178672 2.504795 3.083422 2.795122 4.040029 12 C 2.555041 3.472209 2.795124 3.128991 3.854846 13 C 3.650468 4.540137 4.039997 3.854766 4.520941 14 H 2.855504 3.826104 2.656724 3.508368 3.945968 15 H 4.533683 5.495083 4.758334 4.643113 5.081207 16 H 3.977872 4.718151 4.604642 4.049970 4.873085 6 7 8 9 10 6 H 0.000000 7 H 2.435955 0.000000 8 H 3.076262 1.849407 0.000000 9 C 2.855465 4.533719 3.977939 0.000000 10 H 3.826077 5.495108 4.718201 1.100391 0.000000 11 H 2.656679 4.758361 4.604695 1.098120 1.761469 12 C 3.508296 4.643185 4.050105 1.504477 2.137529 13 C 3.945796 5.081188 4.873156 2.522765 3.192735 14 H 4.142356 4.801610 3.843336 2.208170 2.579146 15 H 4.801444 5.558268 5.319641 3.512596 4.109117 16 H 3.843097 5.319542 5.422735 2.792475 3.495250 11 12 13 14 15 11 H 0.000000 12 C 2.140696 0.000000 13 C 2.647353 1.333097 0.000000 14 H 3.095167 1.091921 2.092895 0.000000 15 H 3.731558 2.118338 1.086794 2.435956 0.000000 16 H 2.460808 2.118014 1.088450 3.076262 1.849406 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 0.760196 1.056961 0.146085 2 1 0 1.177591 1.997655 -0.243450 3 1 0 0.927754 1.067347 1.231296 4 6 0 1.492586 -0.104491 -0.468805 5 6 0 2.252159 -0.976780 0.193997 6 1 0 1.375451 -0.218192 -1.548453 7 1 0 2.761711 -1.793201 -0.310913 8 1 0 2.395186 -0.907668 1.270794 9 6 0 -0.760221 1.056965 -0.146113 10 1 0 -1.177603 1.997678 0.243388 11 1 0 -0.927774 1.067313 -1.231325 12 6 0 -1.492621 -0.104458 0.468815 13 6 0 -2.252105 -0.976833 -0.193977 14 1 0 -1.375567 -0.218069 1.548483 15 1 0 -2.761660 -1.793237 0.310957 16 1 0 -2.395056 -0.907808 -1.270789 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8301410 2.0840573 1.7253381 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.18791 -10.18772 -10.18452 -10.18451 -10.17334 Alpha occ. eigenvalues -- -10.17334 -0.80810 -0.76348 -0.70968 -0.62942 Alpha occ. eigenvalues -- -0.55321 -0.54878 -0.46609 -0.45438 -0.42907 Alpha occ. eigenvalues -- -0.42861 -0.39370 -0.36676 -0.35615 -0.33410 Alpha occ. eigenvalues -- -0.32995 -0.25127 -0.24809 Alpha virt. eigenvalues -- 0.02487 0.02685 0.11240 0.11330 0.12983 Alpha virt. eigenvalues -- 0.14317 0.15285 0.17501 0.17963 0.18986 Alpha virt. eigenvalues -- 0.19564 0.19988 0.23955 0.29287 0.31371 Alpha virt. eigenvalues -- 0.36527 0.38777 0.48954 0.49549 0.51482 Alpha virt. eigenvalues -- 0.53744 0.53891 0.58332 0.62160 0.63039 Alpha virt. eigenvalues -- 0.65133 0.66086 0.68132 0.68247 0.71037 Alpha virt. eigenvalues -- 0.75280 0.77514 0.80869 0.85484 0.85725 Alpha virt. eigenvalues -- 0.85974 0.87869 0.89505 0.91398 0.92698 Alpha virt. eigenvalues -- 0.93918 0.95237 0.98137 0.98424 1.10941 Alpha virt. eigenvalues -- 1.12609 1.16425 1.23981 1.33623 1.34228 Alpha virt. eigenvalues -- 1.38496 1.48468 1.49240 1.61355 1.62622 Alpha virt. eigenvalues -- 1.66839 1.71045 1.75794 1.86747 1.88732 Alpha virt. eigenvalues -- 1.89300 1.95117 1.98673 1.98678 2.02338 Alpha virt. eigenvalues -- 2.12191 2.16639 2.20073 2.22285 2.25630 Alpha virt. eigenvalues -- 2.32523 2.36217 2.44890 2.46320 2.50952 Alpha virt. eigenvalues -- 2.59517 2.60945 2.76738 2.80205 2.87483 Alpha virt. eigenvalues -- 2.89978 4.08542 4.14649 4.18871 4.35787 Alpha virt. eigenvalues -- 4.38761 4.51006 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.065638 0.361421 0.367779 0.398212 -0.032970 -0.059291 2 H 0.361421 0.603586 -0.034716 -0.035540 0.000269 -0.001335 3 H 0.367779 -0.034716 0.598392 -0.039780 -0.006546 0.005464 4 C 0.398212 -0.035540 -0.039780 4.751783 0.686402 0.367088 5 C -0.032970 0.000269 -0.006546 0.686402 5.006138 -0.046710 6 H -0.059291 -0.001335 0.005464 0.367088 -0.046710 0.613480 7 H 0.005052 -0.000210 0.000050 -0.023780 0.364650 -0.008366 8 H -0.012894 0.000180 0.007149 -0.035088 0.368454 0.006193 9 C 0.338142 -0.037177 -0.037269 -0.046652 -0.000608 -0.001775 10 H -0.037177 -0.003292 -0.002616 0.004958 -0.000106 -0.000053 11 H -0.037269 -0.002616 0.005247 -0.005622 0.000156 0.004017 12 C -0.046654 0.004959 -0.005622 0.002747 0.001423 -0.000462 13 C -0.000609 -0.000106 0.000156 0.001423 -0.000160 0.000217 14 H -0.001775 -0.000053 0.004016 -0.000462 0.000217 0.000039 15 H -0.000135 0.000003 0.000004 -0.000024 0.000010 0.000001 16 H 0.000212 -0.000007 0.000015 -0.000007 0.000006 0.000016 7 8 9 10 11 12 1 C 0.005052 -0.012894 0.338142 -0.037177 -0.037269 -0.046654 2 H -0.000210 0.000180 -0.037177 -0.003292 -0.002616 0.004959 3 H 0.000050 0.007149 -0.037269 -0.002616 0.005247 -0.005622 4 C -0.023780 -0.035088 -0.046652 0.004958 -0.005622 0.002747 5 C 0.364650 0.368454 -0.000608 -0.000106 0.000156 0.001423 6 H -0.008366 0.006193 -0.001775 -0.000053 0.004017 -0.000462 7 H 0.569671 -0.044167 -0.000135 0.000003 0.000004 -0.000024 8 H -0.044167 0.577599 0.000212 -0.000007 0.000015 -0.000007 9 C -0.000135 0.000212 5.065634 0.361421 0.367780 0.398213 10 H 0.000003 -0.000007 0.361421 0.603587 -0.034716 -0.035539 11 H 0.000004 0.000015 0.367780 -0.034716 0.598393 -0.039780 12 C -0.000024 -0.000007 0.398213 -0.035539 -0.039780 4.751785 13 C 0.000010 0.000006 -0.032970 0.000270 -0.006546 0.686402 14 H 0.000001 0.000016 -0.059290 -0.001336 0.005464 0.367088 15 H 0.000000 0.000000 0.005052 -0.000210 0.000050 -0.023780 16 H 0.000000 0.000000 -0.012894 0.000180 0.007149 -0.035088 13 14 15 16 1 C -0.000609 -0.001775 -0.000135 0.000212 2 H -0.000106 -0.000053 0.000003 -0.000007 3 H 0.000156 0.004016 0.000004 0.000015 4 C 0.001423 -0.000462 -0.000024 -0.000007 5 C -0.000160 0.000217 0.000010 0.000006 6 H 0.000217 0.000039 0.000001 0.000016 7 H 0.000010 0.000001 0.000000 0.000000 8 H 0.000006 0.000016 0.000000 0.000000 9 C -0.032970 -0.059290 0.005052 -0.012894 10 H 0.000270 -0.001336 -0.000210 0.000180 11 H -0.006546 0.005464 0.000050 0.007149 12 C 0.686402 0.367088 -0.023780 -0.035088 13 C 5.006135 -0.046710 0.364650 0.368455 14 H -0.046710 0.613479 -0.008366 0.006193 15 H 0.364650 -0.008366 0.569671 -0.044167 16 H 0.368455 0.006193 -0.044167 0.577599 Mulliken atomic charges: 1 1 C -0.307682 2 H 0.144636 3 H 0.138275 4 C -0.025659 5 C -0.340626 6 H 0.121476 7 H 0.137242 8 H 0.132340 9 C -0.307685 10 H 0.144634 11 H 0.138274 12 C -0.025660 13 C -0.340624 14 H 0.121477 15 H 0.137242 16 H 0.132340 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.024772 4 C 0.095818 5 C -0.071044 9 C -0.024776 12 C 0.095817 13 C -0.071042 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 754.8739 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.4398 Z= 0.0000 Tot= 0.4398 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.4108 YY= -37.5927 ZZ= -35.8810 XY= 0.0000 XZ= 0.3441 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.4493 YY= 0.3688 ZZ= 2.0805 XY= 0.0000 XZ= 0.3441 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0007 YYY= 1.7127 ZZZ= 0.0001 XYY= -0.0002 XXY= -6.9663 XXZ= 0.0008 XZZ= -0.0002 YZZ= -0.6381 YYZ= -0.0002 XYZ= 0.5264 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -724.7860 YYYY= -247.0514 ZZZZ= -99.6306 XXXY= -0.0007 XXXZ= 5.0969 YYYX= 0.0003 YYYZ= 0.0002 ZZZX= 2.0703 ZZZY= 0.0005 XXYY= -142.0463 XXZZ= -125.5683 YYZZ= -59.4733 XXYZ= 0.0001 YYXZ= -3.9726 ZZXY= 0.0002 N-N= 2.166175790529D+02 E-N=-9.752651611301D+02 KE= 2.322190396042D+02 1|1|UNPC-CHWS-LAP18|FOpt|RB3LYP|6-31G(d)|C6H10|JC808|22-Mar-2011|0||# opt b3lyp/6-31g(d) geom=connectivity||Title Card Required||0,1|C,0.729 6088261,-1.0524122556,-0.2573239072|H,1.1999006521,-1.9932472769,0.065 9666193|H,0.7339645026,-1.0629608121,-1.3553841437|C,1.5457376765,0.10 87861342,0.2416798707|C,2.1986810204,0.9807022519,-0.5268083536|H,1.59 04591478,0.2226283983,1.3267281557|H,2.777960756,1.796953704,-0.103382 529|H,2.1800064608,0.911438236,-1.6128917238|C,-0.7304716041,-1.051757 5713,0.2576638348|H,-1.2014982413,-1.9923296554,-0.0653195798|H,-0.734 8315942,-1.0619430885,1.3557275134|C,-1.5456881777,0.1099188308,-0.241 7171349|C,-2.1978477832,0.9826670956,0.5264921252|H,-1.5904009461,0.22 33878445,-1.3268053433|H,-2.7764816446,1.7992404825,0.1028040756|H,-2. 1791509309,0.9137933521,1.6125999805||Version=IA32W-G09RevB.01|State=1 -A|HF=-234.610685|RMSD=9.115e-009|RMSF=8.442e-006|Dipole=-0.0000732,-0 .1730455,0.0000267|Quadrupole=-1.8217595,0.2741788,1.5475807,0.000879, 0.250555,0.0002148|PG=C01 [X(C6H10)]||@ BE LIKE A POSTAGE STAMP. STICK TO ONE THING UNTIL YOU GET THERE -- JOSH BILLINGS Job cpu time: 0 days 0 hours 15 minutes 21.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 22 13:50:01 2011.