Entering Gaussian System, Link 0=g98 Input=ir.gjf Output=ir.log Initial command: /Applications/g98/l1.exe /Users/rzepa/documents/modelling/Gau-1116.inp -scrdir=/Users/rzepa/documents/modelling/ Entering Link 1 = /Applications/g98/l1.exe PID= 1117. Copyright (c) 1988,1990,1992,1993,1995,1998 Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 98 program. It is based on the Gaussian 94(TM) 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. 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 98, Revision A.11, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, V. G. Zakrzewski, J. A. Montgomery, Jr., R. E. Stratmann, J. C. Burant, S. Dapprich, J. M. Millam, A. D. Daniels, K. N. Kudin, M. C. Strain, O. Farkas, J. Tomasi, V. Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pomelli, C. Adamo, S. Clifford, J. Ochterski, G. A. Petersson, P. Y. Ayala, Q. Cui, K. Morokuma, P. Salvador, J. J. Dannenberg, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. Cioslowski, J. V. Ortiz, A. G. Baboul, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. Gomperts, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, J. L. Andres, C. Gonzalez, M. Head-Gordon, E. S. Replogle, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 2001. ******************************************* Gaussian 98: MacOSX-G98RevA.11 25-Sep-2001 12-Feb-2003 ******************************************* %mem=200MB ------------------------------------------- # RB3LYP/6-311G(d,p) Opt Pop=(Minimal) freq ------------------------------------------- 1/14=-1,18=20,26=3,38=1/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=4,6=6,7=101,11=2,25=1,30=1/1,2,3; 4/7=1/1; 5/5=2,38=4,42=-5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20/3(1); 99//99; 2/9=110/2; 3/5=4,6=6,7=101,11=2,25=1,30=1/1,2,3; 4/5=5,7=1,16=2/1; 5/5=2,38=4,42=-5/2; 7//1,2,3,16; 1/14=-1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------- Untitled-1 ---------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0 -2.74599 -0.15738 0.65291 C 0 -1.57959 -0.01843 1.31184 C 0 -0.36353 0.01456 0.54324 C 0 0.66562 0.04201 -0.11003 C 0 -1.51561 0.10223 2.81238 H 0 -3.70744 -0.18892 1.18694 H 0 -2.77892 -0.24457 -0.44371 H 0 1.58572 0.06693 -0.69385 H 0 -0.46315 -0.00717 3.15958 H 0 -2.12648 -0.67159 3.32852 H 0 -1.89073 1.10098 3.13165 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! ------------------------ ------------------------- ! Name Definition Value Derivative Info. ! ----------------------------------------------------------------------------- ! R1 R(1,2) 1.3468 estimate D2E/DX2 ! ! R2 R(1,6) 1.1003 estimate D2E/DX2 ! ! R3 R(1,7) 1.1006 estimate D2E/DX2 ! ! R4 R(2,3) 1.439 estimate D2E/DX2 ! ! R5 R(2,5) 1.5067 estimate D2E/DX2 ! ! R6 R(3,4) 1.2193 estimate D2E/DX2 ! ! R7 R(4,8) 1.09 estimate D2E/DX2 ! ! R8 R(5,9) 1.1136 estimate D2E/DX2 ! ! R9 R(5,10) 1.1128 estimate D2E/DX2 ! ! R10 R(5,11) 1.1136 estimate D2E/DX2 ! ! A1 A(2,1,6) 121.4842 estimate D2E/DX2 ! ! A2 A(2,1,7) 121.4377 estimate D2E/DX2 ! ! A3 A(6,1,7) 117.0781 estimate D2E/DX2 ! ! A4 A(1,2,3) 118.2235 estimate D2E/DX2 ! ! A5 A(1,2,5) 122.1587 estimate D2E/DX2 ! ! A6 A(3,2,5) 119.6177 estimate D2E/DX2 ! ! A7 A(2,5,9) 110.0444 estimate D2E/DX2 ! ! A8 A(2,5,10) 112.514 estimate D2E/DX2 ! ! A9 A(2,5,11) 110.0622 estimate D2E/DX2 ! ! A10 A(9,5,10) 107.8102 estimate D2E/DX2 ! ! A11 A(9,5,11) 108.4857 estimate D2E/DX2 ! ! A12 A(10,5,11) 107.8036 estimate D2E/DX2 ! ! A13 L(3,4,8,-2,-1) 180.0107 estimate D2E/DX2 ! ! A14 L(3,4,8,-3,-2) 179.9766 estimate D2E/DX2 ! ! A15 L(2,3,4,5,-1) 180.1137 estimate D2E/DX2 ! ! A16 L(2,3,4,5,-2) 179.977 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -179.9876 estimate D2E/DX2 ! ! D2 D(6,1,2,5) -0.0098 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 0.0251 estimate D2E/DX2 ! ! D4 D(7,1,2,5) -179.9971 estimate D2E/DX2 ! ! D5 D(1,2,5,9) 168.1722 estimate D2E/DX2 ! ! D6 D(1,2,5,10) 47.9285 estimate D2E/DX2 ! ! D7 D(1,2,5,11) -72.319 estimate D2E/DX2 ! ! D8 D(3,2,5,9) -11.8503 estimate D2E/DX2 ! ! D9 D(3,2,5,10) -132.094 estimate D2E/DX2 ! ! D10 D(3,2,5,11) 107.6585 estimate D2E/DX2 ! ----------------------------------------------------------------------------- Trust Radius=3.00E-01 FncErr=1.00E-07 GrdErr=1.00E-06 Number of steps in this run= 46 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.745987 -.157379 .652908 2 6 0 -1.579590 -.018433 1.311844 3 6 0 -.363525 .014557 .543243 4 6 0 .665619 .042007 -.110031 5 6 0 -1.515610 .102234 2.812378 6 1 0 -3.707443 -.188919 1.186935 7 1 0 -2.778915 -.244568 -.443710 8 1 0 1.585724 .066925 -.693848 9 1 0 -.463150 -.007172 3.159576 10 1 0 -2.126480 -.671585 3.328522 11 1 0 -1.890732 1.100983 3.131653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C .000000 2 C 1.346842 .000000 3 C 2.391174 1.438975 .000000 4 C 3.501555 2.658260 1.219286 .000000 5 C 2.498907 1.506737 2.546362 3.647172 .000000 6 H 1.100262 2.138323 3.411382 4.567178 2.744261 7 H 1.100571 2.138104 2.622085 3.472504 3.509746 8 H 4.541782 3.748239 2.309266 1.089980 4.681147 9 H 3.393714 2.158860 2.618319 3.459316 1.113637 10 H 2.794120 2.189220 3.366984 4.486499 1.112817 11 H 2.908455 2.159075 3.195708 4.262027 1.113621 6 7 8 9 10 6 H .000000 7 H 1.877302 .000000 8 H 5.623204 4.382884 .000000 9 H 3.801287 4.289848 4.364888 .000000 10 H 2.705329 3.851980 5.523162 1.799070 .000000 11 H 2.957400 3.922065 5.271573 1.807423 1.798981 11 11 H .000000 Stoichiometry C5H6 Framework group C1[X(C5H6)] Deg. of freedom 27 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 -.942088 1.345991 -.000979 2 6 0 -.420316 .104324 -.000776 3 6 0 1.012201 -.031857 -.000222 4 6 0 2.226241 -.144839 -.000004 5 6 0 -1.285583 -1.129196 -.000616 6 1 0 -2.029717 1.512249 -.001197 7 1 0 -.298780 2.238970 -.001142 8 1 0 3.311509 -.246081 .000547 9 1 0 -.666480 -2.029741 -.214899 10 1 0 -2.094177 -1.082586 -.763745 11 1 0 -1.765085 -1.259345 .996024 --------------------------------------------------------------------- Rotational constants (GHZ): 9.4666249 3.9133257 2.8192527 Isotopes: C-12,C-12,C-12,C-12,C-12,H-1,H-1,H-1,H-1,H-1,H-1 Standard basis: 6-311G(d,p) (5D, 7F) There are 126 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 126 basis functions 208 primitive gaussians 18 alpha electrons 18 beta electrons nuclear repulsion energy 141.8536283516 Hartrees. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T NBF= 126 NBsUse= 126 1.00E-04 NBFU= 126 Projected INDO Guess. Requested convergence on RMS density matrix=1.00E-08 within 64 cycles. Requested convergence on MAX density matrix=1.00E-06. Integral accuracy reduced to 1.0E-05 until final iterations. Initial convergence to 1.0E-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -194.104264036 A.U. after 14 cycles Convg = .6420E-08 -V/T = 2.0058 S**2 = .0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.20791 -10.18144 -10.17816 -10.17671 -10.17116 Alpha occ. eigenvalues -- -.82474 -.73784 -.69484 -.60478 -.51838 Alpha occ. eigenvalues -- -.48158 -.44703 -.42668 -.38792 -.37374 Alpha occ. eigenvalues -- -.32351 -.27943 -.24206 Alpha virt. eigenvalues -- -.03587 .03633 .05108 .06844 .08966 Alpha virt. eigenvalues -- .09376 .09850 .12422 .13660 .18959 Alpha virt. eigenvalues -- .23540 .25550 .30360 .31315 .31767 Alpha virt. eigenvalues -- .35598 .38941 .40301 .42883 .45057 Alpha virt. eigenvalues -- .46732 .50563 .52667 .54567 .56587 Alpha virt. eigenvalues -- .57193 .59059 .60224 .61174 .63066 Alpha virt. eigenvalues -- .65569 .67399 .72293 .78311 .83935 Alpha virt. eigenvalues -- .87412 .95461 .97188 1.03363 1.05325 Alpha virt. eigenvalues -- 1.08012 1.09605 1.18615 1.20633 1.28246 Alpha virt. eigenvalues -- 1.31391 1.35060 1.40155 1.42739 1.43477 Alpha virt. eigenvalues -- 1.43934 1.46426 1.47993 1.55359 1.55906 Alpha virt. eigenvalues -- 1.56870 1.60895 1.63523 1.65652 1.69296 Alpha virt. eigenvalues -- 1.74406 1.75100 1.80643 1.81342 1.93643 Alpha virt. eigenvalues -- 1.98254 1.98723 2.00919 2.05269 2.11366 Alpha virt. eigenvalues -- 2.19030 2.23818 2.30711 2.35190 2.42162 Alpha virt. eigenvalues -- 2.46251 2.46841 2.49465 2.50489 2.52066 Alpha virt. eigenvalues -- 2.52329 2.55363 2.57858 2.62401 2.62980 Alpha virt. eigenvalues -- 2.67199 2.75114 2.82445 2.85784 2.93110 Alpha virt. eigenvalues -- 2.97740 2.98888 3.02368 3.09208 3.20975 Alpha virt. eigenvalues -- 3.28196 3.49434 3.58903 3.71437 3.74005 Alpha virt. eigenvalues -- 3.77513 4.15960 4.25379 23.44163 23.73319 Alpha virt. eigenvalues -- 23.87591 24.17747 25.02232 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.870671 .626454 -.076087 -.007342 -.068307 .402406 2 C .626454 4.991523 .462914 -.070928 .350876 -.040205 3 C -.076087 .462914 4.896365 .809053 -.063866 .009437 4 C -.007342 -.070928 .809053 4.989779 -.000470 .000183 5 C -.068307 .350876 -.063866 -.000470 4.848398 -.007924 6 H .402406 -.040205 .009437 .000183 -.007924 .567691 7 H .403653 -.022651 -.014014 -.000715 .006973 -.037327 8 H -.000082 .001263 -.060857 .427043 -.000072 .000009 9 H .006912 -.033032 -.004727 .002109 .399807 .000055 10 H -.006556 -.033055 .005053 .000052 .398642 .001329 11 H -.006374 -.036595 .001116 -.000133 .398607 .000776 7 8 9 10 11 1 C .403653 -.000082 .006912 -.006556 -.006374 2 C -.022651 .001263 -.033032 -.033055 -.036595 3 C -.014014 -.060857 -.004727 .005053 .001116 4 C -.000715 .427043 .002109 .000052 -.000133 5 C .006973 -.000072 .399807 .398642 .398607 6 H -.037327 .000009 .000055 .001329 .000776 7 H .551655 -.000057 -.000436 -.000040 -.000236 8 H -.000057 .509344 -.000003 .000005 .000002 9 H -.000436 -.000003 .556491 -.024851 -.023677 10 H -.000040 .000005 -.024851 .561463 -.026781 11 H -.000236 .000002 -.023677 -.026781 .561969 Total atomic charges: 1 1 C -.145349 2 C -.196563 3 C .035615 4 C -.148631 5 C -.262662 6 H .103570 7 H .113196 8 H .123405 9 H .121354 10 H .124739 11 H .131326 Sum of Mulliken charges= .00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C .071416 2 C -.196563 3 C .035615 4 C -.025226 5 C .114757 6 H .000000 7 H .000000 8 H .000000 9 H .000000 10 H .000000 11 H .000000 Sum of Mulliken charges= .00000 Electronic spatial extent (au): = 457.8515 Charge= .0000 electrons Dipole moment (Debye): X= -.5326 Y= -.1898 Z= .0165 Tot= .5656 Quadrupole moment (Debye-Ang): XX= -24.9088 YY= -30.0439 ZZ= -33.0795 XY= -.2811 XZ= -.0084 YZ= .0297 Octapole moment (Debye-Ang**2): XXX= 16.7529 YYY= 2.7941 ZZZ= .4461 XYY= -3.1551 XXY= -1.6620 XXZ= -.2655 XZZ= -2.8812 YZZ= -1.7493 YYZ= -.2154 XYZ= .0970 Hexadecapole moment (Debye-Ang**3): XXXX= -307.0678 YYYY= -189.1499 ZZZZ= -44.2907 XXXY= -11.3261 XXXZ= 1.4142 YYYX= -.2070 YYYZ= .7607 ZZZX= -.6875 ZZZY= -.5880 XXYY= -104.1889 XXZZ= -79.3357 YYZZ= -42.5801 XXYZ= .0144 YYXZ= -.2102 ZZXY= 2.7369 N-N= 1.418536283516E+02 E-N=-7.333439000855E+02 KE= 1.929825288029E+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -.005317698 -.000933795 -.003956515 2 6 -.006331680 -.004368202 -.015837163 3 6 .019534396 .001534192 -.008544827 4 6 -.006282913 -.000069070 .005381891 5 6 .008194240 .002592717 .016567566 6 1 .009125404 -.000008850 -.004171026 7 1 .000398794 .001350623 .011736031 8 1 -.016875628 -.000488913 .010537766 9 1 -.013969441 .002469551 -.002039143 10 1 .005909200 .008621627 -.007807065 11 1 .005615328 -.010699879 -.001867515 ------------------------------------------------------------------- Cartesian Forces: Max .019534396 RMS .008510451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max .028089447 RMS .007813437 Search for a local minimum. Step number 1 out of a maximum of 46 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- .00677 .01509 .02792 .02792 .07074 Eigenvalues --- .07340 .16000 .16000 .16000 .16000 Eigenvalues --- .16000 .16000 .16000 .25000 .25000 Eigenvalues --- .25000 .25000 .31681 .32218 .32220 Eigenvalues --- .32304 .33619 .33653 .34815 .39726 Eigenvalues --- .55699 .957001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-5.29956854E-03. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= .03853984 RMS(Int)= .00047679 Iteration 2 RMS(Cart)= .00065327 RMS(Int)= .00009470 Iteration 3 RMS(Cart)= .00000023 RMS(Int)= .00009470 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54516 -.00545 .00000 -.00969 -.00969 2.53547 R2 2.07919 -.01000 .00000 -.02925 -.02925 2.04995 R3 2.07978 -.01181 .00000 -.03460 -.03460 2.04518 R4 2.71927 -.00698 .00000 -.01734 -.01734 2.70193 R5 2.84732 .00532 .00000 .01651 .01651 2.86383 R6 2.30412 -.02809 .00000 -.02919 -.02919 2.27493 R7 2.05976 -.01990 .00000 -.05631 -.05631 2.00346 R8 2.10447 -.01408 .00000 -.04299 -.04299 2.06148 R9 2.10292 -.01286 .00000 -.03917 -.03917 2.06375 R10 2.10444 -.01202 .00000 -.03671 -.03671 2.06773 A1 2.12030 -.00099 .00000 -.00599 -.00599 2.11431 A2 2.11949 .00042 .00000 .00253 .00253 2.12201 A3 2.04340 .00057 .00000 .00347 .00347 2.04686 A4 2.06339 .00604 .00000 .02366 .02361 2.08700 A5 2.13207 .00190 .00000 .00744 .00740 2.13947 A6 2.08772 -.00794 .00000 -.03110 -.03114 2.05658 A7 1.92064 .00400 .00000 .02580 .02577 1.94641 A8 1.96374 -.00409 .00000 -.02562 -.02551 1.93823 A9 1.92095 .00238 .00000 .01364 .01355 1.93450 A10 1.88164 .00019 .00000 .00242 .00257 1.88421 A11 1.89343 -.00291 .00000 -.01583 -.01604 1.87740 A12 1.88153 .00030 .00000 -.00118 -.00113 1.88039 A13 3.14178 -.00030 .00000 -.00184 -.00184 3.13994 A14 3.14118 .00006 .00000 .00038 .00038 3.14157 A15 3.14358 -.00205 .00000 -.00804 -.00804 3.13553 A16 3.14119 -.00007 .00000 -.00026 -.00026 3.14093 D1 -3.14138 -.00016 .00000 -.00146 -.00131 -3.14268 D2 -.00017 -.00051 .00000 -.01855 -.01870 -.01888 D3 .00044 -.00019 .00000 -.00242 -.00227 -.00183 D4 -3.14154 -.00054 .00000 -.01951 -.01967 -3.16121 D5 2.93516 -.00029 .00000 -.02761 -.02786 2.90730 D6 .83651 -.00059 .00000 -.03153 -.03159 .80492 D7 -1.26220 .00011 .00000 -.02246 -.02246 -1.28467 D8 -.20683 -.00065 .00000 -.04492 -.04496 -.25178 D9 -2.30547 -.00094 .00000 -.04884 -.04869 -2.35417 D10 1.87900 -.00024 .00000 -.03977 -.03956 1.83943 Item Value Threshold Converged? Maximum Force .028089 .000450 NO RMS Force .007813 .000300 NO Maximum Displacement .116007 .001800 NO RMS Displacement .038546 .001200 NO Predicted change in Energy=-2.586318E-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.573341 -.166845 -.490228 2 6 0 -.404128 -.028848 .153271 3 6 0 .812920 .014490 -.595891 4 6 0 1.841424 .051417 -1.220428 5 6 0 -.312892 .107704 1.659820 6 1 0 -2.511657 -.203713 .052879 7 1 0 -1.621027 -.245147 -1.568602 8 1 0 2.746287 .083930 -1.771931 9 1 0 .710592 -.026739 2.012580 10 1 0 -.941268 -.632585 2.159595 11 1 0 -.645579 1.099169 1.981656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C .000000 2 C 1.341713 .000000 3 C 2.395472 1.429800 .000000 4 C 3.498778 2.633627 1.203839 .000000 5 C 2.507352 1.515473 2.522771 3.597231 .000000 6 H 1.084786 2.117152 3.394308 4.542654 2.741132 7 H 1.082264 2.119546 2.633947 3.492527 3.501204 8 H 4.512741 3.693811 2.264023 1.060184 4.597397 9 H 3.391169 2.167864 2.610803 3.425963 1.090887 10 H 2.763692 2.162950 3.329953 4.431228 1.092088 11 H 2.928096 2.161877 3.153965 4.187637 1.094195 6 7 8 9 10 6 H .000000 7 H 1.850442 .000000 8 H 5.573028 4.384412 .000000 9 H 3.775531 4.278903 4.298700 .000000 10 H 2.662387 3.809414 5.437678 1.765588 .000000 11 H 2.983275 3.919569 5.159930 1.762902 1.765805 11 11 H .000000 Stoichiometry C5H6 Framework group C1[X(C5H6)] Deg. of freedom 27 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 -.971586 1.337760 .001284 2 6 0 -.415891 .116562 -.007116 3 6 0 1.008216 -.010816 -.002394 4 6 0 2.206591 -.125331 .001214 5 6 0 -1.240073 -1.155176 .001100 6 1 0 -2.049008 1.463872 -.003040 7 1 0 -.367183 2.235450 .013299 8 1 0 3.262126 -.224451 .004576 9 1 0 -.632280 -2.027532 -.243063 10 1 0 -2.055109 -1.099138 -.723630 11 1 0 -1.682087 -1.326196 .987325 --------------------------------------------------------------------- Rotational constants (GHZ): 9.4013837 3.9952948 2.8535061 Isotopes: C-12,C-12,C-12,C-12,C-12,H-1,H-1,H-1,H-1,H-1,H-1 Standard basis: 6-311G(d,p) (5D, 7F) There are 126 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 126 basis functions 208 primitive gaussians 18 alpha electrons 18 beta electrons nuclear repulsion energy 142.8231487783 Hartrees. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T NBF= 126 NBsUse= 126 1.00E-04 NBFU= 126 Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00E-08 within 64 cycles. Requested convergence on MAX density matrix=1.00E-06. Integral accuracy reduced to 1.0E-05 until final iterations. Initial convergence to 1.0E-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -194.107040951 A.U. after 12 cycles Convg = .3699E-08 -V/T = 2.0045 S**2 = .0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -.000265178 -.000515799 .001631569 2 6 -.001726601 -.000233515 -.004305173 3 6 -.001487603 .000717525 .001260508 4 6 .000882097 .000035378 .000682994 5 6 .001266643 -.000014963 .002966746 6 1 .000231632 -.000057187 .000320247 7 1 .000340287 -.000023718 -.000105172 8 1 .001301332 .000026895 -.000871797 9 1 -.000264874 -.000274653 -.000633089 10 1 -.000813067 .000142482 -.000459536 11 1 .000535331 .000197556 -.000487294 ------------------------------------------------------------------- Cartesian Forces: Max .004305173 RMS .001171381 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max .003148402 RMS .000976076 Search for a local minimum. Step number 2 out of a maximum of 46 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 1 2 Trust test= 1.07E+00 RLast= 1.55E-01 DXMaxT set to 4.24E-01 Eigenvalues --- .00659 .01545 .02791 .02794 .07114 Eigenvalues --- .07203 .15822 .16000 .16000 .16000 Eigenvalues --- .16000 .16000 .16214 .23086 .25000 Eigenvalues --- .25000 .25069 .31359 .32207 .32240 Eigenvalues --- .32556 .33639 .33738 .37019 .39860 Eigenvalues --- .55527 .984021000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.36984491E-04. Quartic linear search produced a step of .03078. Iteration 1 RMS(Cart)= .04067909 RMS(Int)= .00110773 Iteration 2 RMS(Cart)= .00116031 RMS(Int)= .00000862 Iteration 3 RMS(Cart)= .00000079 RMS(Int)= .00000859 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53547 -.00109 -.00030 -.00219 -.00249 2.53298 R2 2.04995 -.00004 -.00090 -.00063 -.00153 2.04842 R3 2.04518 .00009 -.00106 -.00034 -.00140 2.04378 R4 2.70193 .00005 -.00053 -.00017 -.00070 2.70123 R5 2.86383 .00143 .00051 .00493 .00543 2.86926 R6 2.27493 .00196 -.00090 .00157 .00067 2.27560 R7 2.00346 .00156 -.00173 .00363 .00190 2.00535 R8 2.06148 -.00042 -.00132 -.00209 -.00341 2.05807 R9 2.06375 .00016 -.00121 -.00018 -.00139 2.06236 R10 2.06773 -.00013 -.00113 -.00105 -.00218 2.06555 A1 2.11431 -.00030 -.00018 -.00202 -.00221 2.11210 A2 2.12201 -.00020 .00008 -.00122 -.00115 2.12086 A3 2.04686 .00050 .00011 .00325 .00335 2.05021 A4 2.08700 .00315 .00073 .01339 .01411 2.10111 A5 2.13947 -.00063 .00023 -.00242 -.00220 2.13727 A6 2.05658 -.00252 -.00096 -.01088 -.01184 2.04474 A7 1.94641 -.00055 .00079 -.00303 -.00224 1.94417 A8 1.93823 -.00056 -.00079 -.00353 -.00432 1.93391 A9 1.93450 -.00041 .00042 -.00295 -.00254 1.93196 A10 1.88421 .00075 .00008 .00585 .00593 1.89015 A11 1.87740 .00038 -.00049 .00132 .00081 1.87821 A12 1.88039 .00048 -.00003 .00290 .00286 1.88326 A13 3.13994 -.00015 -.00006 -.00097 -.00103 3.13892 A14 3.14157 .00004 .00001 .00027 .00028 3.14185 A15 3.13553 -.00202 -.00025 -.00846 -.00871 3.12682 A16 3.14093 -.00016 -.00001 -.00065 -.00066 3.14027 D1 3.14050 -.00011 -.00004 -.00602 -.00608 3.13442 D2 -.01888 -.00006 -.00058 -.00020 -.00076 -.01963 D3 -.00183 .00001 -.00007 -.00150 -.00159 -.00342 D4 3.12197 .00007 -.00061 .00432 .00374 3.12571 D5 2.90730 -.00044 -.00086 -.07293 -.07378 2.83352 D6 .80492 -.00064 -.00097 -.07589 -.07685 .72807 D7 -1.28467 -.00061 -.00069 -.07527 -.07594 -1.36061 D8 -.25178 -.00033 -.00138 -.06697 -.06837 -.32015 D9 -2.35417 -.00053 -.00150 -.06993 -.07144 -2.42561 D10 1.83943 -.00050 -.00122 -.06931 -.07053 1.76890 Item Value Threshold Converged? Maximum Force .003148 .000450 NO RMS Force .000976 .000300 NO Maximum Displacement .129515 .001800 NO RMS Displacement .040681 .001200 NO Predicted change in Energy=-1.654608E-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.580878 -.178635 -.484600 2 6 0 -.408127 -.027703 .146692 3 6 0 .811692 .024361 -.596675 4 6 0 1.848395 .069502 -1.207651 5 6 0 -.306683 .110400 1.655341 6 1 0 -2.511374 -.226034 .069423 7 1 0 -1.636733 -.261107 -1.561526 8 1 0 2.760549 .108988 -1.748517 9 1 0 .705918 -.085738 2.005009 10 1 0 -.982509 -.586015 2.154661 11 1 0 -.574854 1.122407 1.969456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C .000000 2 C 1.340394 .000000 3 C 2.403780 1.429427 .000000 4 C 3.513445 2.633550 1.204195 .000000 5 C 2.507282 1.518350 2.515898 3.583680 .000000 6 H 1.083979 2.113990 3.398404 4.552565 2.736601 7 H 1.081522 2.117064 2.647114 3.518615 3.500754 8 H 4.530806 3.694727 2.265380 1.061188 4.581939 9 H 3.381748 2.167442 2.606160 3.413289 1.089082 10 H 2.736732 2.161843 3.340892 4.443969 1.091354 11 H 2.954180 2.161717 3.116607 4.132161 1.093043 6 7 8 9 10 6 H .000000 7 H 1.851006 .000000 8 H 5.586620 4.416789 .000000 9 H 3.757279 4.270707 4.283501 .000000 10 H 2.610600 3.787297 5.452367 1.767331 .000000 11 H 3.029608 3.938214 5.096592 1.761038 1.766123 11 11 H .000000 Stoichiometry C5H6 Framework group C1[X(C5H6)] Deg. of freedom 27 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 -.999142 1.327680 .001504 2 6 0 -.416495 .120560 -.004860 3 6 0 1.008283 .005411 -.001561 4 6 0 2.206998 -.109317 .000434 5 6 0 -1.216054 -1.170201 .000243 6 1 0 -2.078530 1.426924 -.007578 7 1 0 -.414587 2.237552 .012375 8 1 0 3.263625 -.207581 .002227 9 1 0 -.606385 -2.016390 -.313392 10 1 0 -2.073224 -1.097866 -.671383 11 1 0 -1.592432 -1.387431 1.003186 --------------------------------------------------------------------- Rotational constants (GHZ): 9.3884921 3.9988577 2.8540502 Isotopes: C-12,C-12,C-12,C-12,C-12,H-1,H-1,H-1,H-1,H-1,H-1 Standard basis: 6-311G(d,p) (5D, 7F) There are 126 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 126 basis functions 208 primitive gaussians 18 alpha electrons 18 beta electrons nuclear repulsion energy 142.8340082097 Hartrees. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T NBF= 126 NBsUse= 126 1.00E-04 NBFU= 126 Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00E-08 within 64 cycles. Requested convergence on MAX density matrix=1.00E-06. Integral accuracy reduced to 1.0E-05 until final iterations. Initial convergence to 1.0E-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -194.107368329 A.U. after 11 cycles Convg = .4487E-08 -V/T = 2.0045 S**2 = .0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 .000219597 -.000731753 .000798830 2 6 -.000165318 -.000397191 -.000752363 3 6 -.001446403 .000981752 -.000145499 4 6 .000820525 .000018698 .000558854 5 6 -.000173752 -.000341738 .000421262 6 1 -.000227421 -.000015466 .000310766 7 1 .000034091 .000064100 -.000674844 8 1 .000636314 .000001281 -.000477036 9 1 .000695075 -.000648585 -.000013614 10 1 -.000873092 .000143868 .000053484 11 1 .000480383 .000925034 -.000079841 ------------------------------------------------------------------- Cartesian Forces: Max .001446403 RMS .000560972 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max .001605610 RMS .000559311 Search for a local minimum. Step number 3 out of a maximum of 46 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 1 2 3 Trust test= 1.98E+00 RLast= 1.80E-01 DXMaxT set to 5.41E-01 Eigenvalues --- .00033 .01680 .02791 .02837 .07130 Eigenvalues --- .07250 .15957 .16000 .16000 .16000 Eigenvalues --- .16000 .16114 .16413 .24060 .25000 Eigenvalues --- .25031 .28812 .31738 .32219 .32400 Eigenvalues --- .33404 .33643 .36227 .39820 .50033 Eigenvalues --- .64688 .986631000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.39799884E-04. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= .11963790 RMS(Int)= .05623261 Iteration 2 RMS(Cart)= .07333686 RMS(Int)= .00411624 Iteration 3 RMS(Cart)= .00425238 RMS(Int)= .00007055 Iteration 4 RMS(Cart)= .00000994 RMS(Int)= .00007007 Iteration 5 RMS(Cart)= .00000000 RMS(Int)= .00007007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53298 -.00015 -.00498 -.00339 -.00838 2.52460 R2 2.04842 .00036 -.00305 -.00112 -.00417 2.04425 R3 2.04378 .00066 -.00280 .00070 -.00211 2.04167 R4 2.70123 .00008 -.00141 -.00156 -.00297 2.69825 R5 2.86926 .00040 .01087 .00851 .01938 2.88865 R6 2.27560 .00121 .00134 .00102 .00236 2.27796 R7 2.00535 .00079 .00379 .00201 .00581 2.01116 R8 2.05807 .00076 -.00682 -.00060 -.00742 2.05065 R9 2.06236 .00047 -.00278 -.00093 -.00370 2.05866 R10 2.06555 .00072 -.00435 .00055 -.00381 2.06174 A1 2.11210 -.00016 -.00441 -.00449 -.00891 2.10319 A2 2.12086 .00000 -.00230 -.00057 -.00288 2.11798 A3 2.05021 .00016 .00670 .00508 .01177 2.06198 A4 2.10111 .00094 .02822 .02149 .04967 2.15079 A5 2.13727 -.00012 -.00439 -.00226 -.00668 2.13059 A6 2.04474 -.00082 -.02369 -.01946 -.04317 2.00157 A7 1.94417 -.00039 -.00449 -.00558 -.01014 1.93403 A8 1.93391 -.00005 -.00863 -.00495 -.01364 1.92027 A9 1.93196 -.00027 -.00509 -.00556 -.01076 1.92120 A10 1.89015 .00035 .01187 .01122 .02307 1.91322 A11 1.87821 .00019 .00162 -.00001 .00150 1.87970 A12 1.88326 .00021 .00573 .00570 .01133 1.89459 A13 3.13892 -.00019 -.00205 -.00371 -.00576 3.13316 A14 3.14185 .00005 .00056 .00100 .00156 3.14341 A15 3.12682 -.00161 -.01742 -.02261 -.04003 3.08679 A16 3.14027 -.00017 -.00132 -.00218 -.00350 3.13677 D1 3.13442 .00006 -.01216 .00757 -.00446 3.12996 D2 -.01963 -.00010 -.00152 -.01526 -.01691 -.03654 D3 -.00342 -.00001 -.00318 .00340 .00036 -.00306 D4 3.12571 -.00017 .00747 -.01943 -.01209 3.11362 D5 2.83352 -.00044 -.14756 -.17204 -.31973 2.51379 D6 .72807 -.00058 -.15370 -.17914 -.33290 .39516 D7 -1.36061 -.00063 -.15189 -.17942 -.33140 -1.69201 D8 -.32015 -.00058 -.13674 -.19390 -.33058 -.65073 D9 -2.42561 -.00072 -.14288 -.20101 -.34376 -2.76936 D10 1.76890 -.00077 -.14107 -.20129 -.34225 1.42665 Item Value Threshold Converged? Maximum Force .001606 .000450 NO RMS Force .000559 .000300 NO Maximum Displacement .610692 .001800 NO RMS Displacement .184052 .001200 NO Predicted change in Energy=-1.297906E-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.613429 -.245426 -.472009 2 6 0 -.429019 -.051332 .114755 3 6 0 .796223 .052116 -.611086 4 6 0 1.862197 .145715 -1.166098 5 6 0 -.289726 .109614 1.628470 6 1 0 -2.513632 -.327940 .122176 7 1 0 -1.701535 -.332205 -1.545316 8 1 0 2.799296 .226286 -1.664096 9 1 0 .626080 -.352348 1.982663 10 1 0 -1.144755 -.340371 2.131678 11 1 0 -.250228 1.167969 1.890513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C .000000 2 C 1.335961 .000000 3 C 2.431933 1.427854 .000000 4 C 3.565771 2.632315 1.205445 .000000 5 C 2.508038 1.528607 2.489619 3.527277 .000000 6 H 1.081772 2.102897 3.411342 4.586052 2.721421 7 H 1.080408 2.110455 2.694306 3.615577 3.501617 8 H 4.595185 3.696404 2.269684 1.064260 4.516267 9 H 3.324492 2.166316 2.630604 3.419174 1.085155 10 H 2.647235 2.159583 3.382928 4.489250 1.089394 11 H 3.072053 2.161476 2.932267 3.853597 1.091028 6 7 8 9 10 6 H .000000 7 H 1.854737 .000000 8 H 5.632507 4.536904 .000000 9 H 3.649630 4.226681 4.284453 .000000 10 H 2.431476 3.718918 5.503140 1.777134 .000000 11 H 3.238480 4.020165 4.777197 1.757206 1.770149 11 11 H .000000 Stoichiometry C5H6 Framework group C1[X(C5H6)] Deg. of freedom 27 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 -1.103160 1.283446 .002920 2 6 0 -.421071 .134796 -.009293 3 6 0 1.005369 .071680 -.002170 4 6 0 2.204904 -.047508 .000930 5 6 0 -1.120197 -1.224533 .000070 6 1 0 -2.184793 1.279977 -.014039 7 1 0 -.596854 2.237686 .021912 8 1 0 3.264812 -.143631 .002843 9 1 0 -.576027 -1.942147 -.605298 10 1 0 -2.136966 -1.123658 -.377801 11 1 0 -1.165239 -1.615520 1.017637 --------------------------------------------------------------------- Rotational constants (GHZ): 9.3566452 4.0150205 2.8590021 Isotopes: C-12,C-12,C-12,C-12,C-12,H-1,H-1,H-1,H-1,H-1,H-1 Standard basis: 6-311G(d,p) (5D, 7F) There are 126 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 126 basis functions 208 primitive gaussians 18 alpha electrons 18 beta electrons nuclear repulsion energy 142.8867452640 Hartrees. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T NBF= 126 NBsUse= 126 1.00E-04 NBFU= 126 Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00E-08 within 64 cycles. Requested convergence on MAX density matrix=1.00E-06. Integral accuracy reduced to 1.0E-05 until final iterations. Initial convergence to 1.0E-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -194.108491454 A.U. after 12 cycles Convg = .2578E-08 -V/T = 2.0045 S**2 = .0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 .001114481 -.001371760 -.002486173 2 6 .004665017 .002200973 .011621966 3 6 -.000155766 .000748916 -.004342224 4 6 .000159574 -.000094338 .000146519 5 6 -.004788799 -.000641003 -.008416082 6 1 -.001511976 .000077159 .000033604 7 1 -.000915376 -.000278373 -.001582475 8 1 -.001459033 -.000126345 .000533496 9 1 .002566442 -.002498591 .001974485 10 1 -.000548655 -.000019890 .001875258 11 1 .000874091 .002003253 .000641627 ------------------------------------------------------------------- Cartesian Forces: Max .011621966 RMS .003106828 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max .006115283 RMS .001898881 Search for a local minimum. Step number 4 out of a maximum of 46 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 3 4 Trust test= 8.65E+00 RLast= 8.22E-01 DXMaxT set to 7.65E-01 Eigenvalues --- .00087 .01780 .02803 .02850 .07239 Eigenvalues --- .07388 .15895 .16000 .16000 .16000 Eigenvalues --- .16016 .16074 .16537 .23364 .25000 Eigenvalues --- .25033 .28829 .31937 .32279 .32392 Eigenvalues --- .33475 .33643 .35764 .39805 .51799 Eigenvalues --- .76112 1.012121000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.18761165E-04. Quartic linear search produced a step of .27131. Iteration 1 RMS(Cart)= .10248316 RMS(Int)= .00875859 Iteration 2 RMS(Cart)= .00912591 RMS(Int)= .00007124 Iteration 3 RMS(Cart)= .00006329 RMS(Int)= .00004873 Iteration 4 RMS(Cart)= .00000000 RMS(Int)= .00004873 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52460 .00316 -.00227 .00128 -.00100 2.52360 R2 2.04425 .00127 -.00113 .00034 -.00079 2.04346 R3 2.04167 .00167 -.00057 .00074 .00017 2.04184 R4 2.69825 .00065 -.00081 .00081 .00000 2.69825 R5 2.88865 -.00418 .00526 -.00460 .00066 2.88931 R6 2.27796 -.00148 .00064 -.00049 .00015 2.27811 R7 2.01116 -.00154 .00158 -.00091 .00067 2.01183 R8 2.05065 .00387 -.00201 .00358 .00156 2.05221 R9 2.05866 .00131 -.00100 .00090 -.00011 2.05855 R10 2.06174 .00213 -.00103 .00031 -.00072 2.06102 A1 2.10319 .00052 -.00242 .00023 -.00220 2.10099 A2 2.11798 .00055 -.00078 .00085 .00005 2.11804 A3 2.06198 -.00107 .00319 -.00113 .00205 2.06403 A4 2.15079 -.00612 .01348 -.00016 .01320 2.16399 A5 2.13059 .00161 -.00181 .00243 .00050 2.13109 A6 2.00157 .00450 -.01171 -.00164 -.01347 1.98810 A7 1.93403 .00033 -.00275 -.00152 -.00430 1.92973 A8 1.92027 .00192 -.00370 .00443 .00072 1.92099 A9 1.92120 -.00004 -.00292 -.00322 -.00618 1.91501 A10 1.91322 -.00138 .00626 -.00147 .00479 1.91800 A11 1.87970 -.00030 .00041 -.00070 -.00035 1.87935 A12 1.89459 -.00061 .00307 .00243 .00548 1.90007 A13 3.13316 -.00042 -.00156 -.00350 -.00506 3.12810 A14 3.14341 .00002 .00042 .00026 .00068 3.14409 A15 3.08679 .00044 -.01086 -.00836 -.01922 3.06757 A16 3.13677 -.00012 -.00095 -.00101 -.00196 3.13482 D1 3.12996 .00019 -.00121 -.01332 -.01460 3.11536 D2 -.03654 .00030 -.00459 .01902 .01450 -.02204 D3 -.00306 -.00002 .00010 -.00589 -.00586 -.00892 D4 3.11362 .00009 -.00328 .02646 .02325 3.13687 D5 2.51379 -.00068 -.08675 -.12352 -.21023 2.30356 D6 .39516 -.00044 -.09032 -.12363 -.21389 .18127 D7 -1.69201 -.00087 -.08991 -.12739 -.21723 -1.90924 D8 -.65073 -.00071 -.08969 -.09373 -.18350 -.83423 D9 -2.76936 -.00048 -.09326 -.09385 -.18715 -2.95652 D10 1.42665 -.00090 -.09285 -.09761 -.19050 1.23615 Item Value Threshold Converged? Maximum Force .006115 .000450 NO RMS Force .001899 .000300 NO Maximum Displacement .355622 .001800 NO RMS Displacement .105629 .001200 NO Predicted change in Energy=-2.001723E-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.617021 -.283238 -.464338 2 6 0 -.433395 -.047806 .107485 3 6 0 .791836 .075395 -.615286 4 6 0 1.867980 .187537 -1.146915 5 6 0 -.278822 .109259 1.620476 6 1 0 -2.505828 -.389932 .142259 7 1 0 -1.713059 -.387904 -1.535457 8 1 0 2.812163 .283549 -1.629307 9 1 0 .544653 -.497753 1.984868 10 1 0 -1.201856 -.178515 2.122324 11 1 0 -.055727 1.149246 1.861654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C .000000 2 C 1.335433 .000000 3 C 2.440081 1.427854 .000000 4 C 3.582286 2.631584 1.205525 .000000 5 C 2.508242 1.528955 2.479131 3.503333 .000000 6 H 1.081351 2.100770 3.415405 4.596263 2.719167 7 H 1.080498 2.110087 2.708479 3.647731 3.502017 8 H 4.614767 3.695929 2.270086 1.064614 4.488392 9 H 3.273754 2.164162 2.674023 3.468268 1.085982 10 H 2.621860 2.160369 3.396143 4.499535 1.089338 11 H 3.146409 2.157006 2.829621 3.698246 1.090646 6 7 8 9 10 6 H .000000 7 H 1.855591 .000000 8 H 5.645622 4.575729 .000000 9 H 3.565426 4.183542 4.337545 .000000 10 H 2.380273 3.699262 5.513673 1.780758 .000000 11 H 3.365766 4.080435 4.600113 1.757340 1.773276 11 11 H .000000 Stoichiometry C5H6 Framework group C1[X(C5H6)] Deg. of freedom 27 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 -1.139969 1.265412 .000962 2 6 0 -.424675 .137700 .002076 3 6 0 1.002622 .097809 .002698 4 6 0 2.201880 -.024865 -.002154 5 6 0 -1.083158 -1.242184 -.002630 6 1 0 -2.220374 1.227665 -.023932 7 1 0 -.661961 2.234392 .008690 8 1 0 3.262340 -.118670 -.007320 9 1 0 -.630633 -1.878249 -.757614 10 1 0 -2.151709 -1.145732 -.191181 11 1 0 -.937859 -1.722634 .965650 --------------------------------------------------------------------- Rotational constants (GHZ): 9.3529571 4.0247840 2.8635195 Isotopes: C-12,C-12,C-12,C-12,C-12,H-1,H-1,H-1,H-1,H-1,H-1 Standard basis: 6-311G(d,p) (5D, 7F) There are 126 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 126 basis functions 208 primitive gaussians 18 alpha electrons 18 beta electrons nuclear repulsion energy 142.9385618414 Hartrees. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T NBF= 126 NBsUse= 126 1.00E-04 NBFU= 126 Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00E-08 within 64 cycles. Requested convergence on MAX density matrix=1.00E-06. Integral accuracy reduced to 1.0E-05 until final iterations. Initial convergence to 1.0E-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -194.108943395 A.U. after 12 cycles Convg = .3781E-08 -V/T = 2.0045 S**2 = .0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 .001646274 -.001112675 -.003208120 2 6 .005375665 .000575612 .013728252 3 6 -.000038863 .000750531 -.004713481 4 6 -.000022739 -.000063987 -.000261986 5 6 -.005301433 .000829481 -.009839112 6 1 -.001746549 .000286066 -.000081450 7 1 -.001081165 -.000082629 -.001589157 8 1 -.001707096 -.000170553 .000593284 9 1 .002181217 -.002701030 .002079040 10 1 -.000265718 -.000190192 .001970827 11 1 .000960406 .001879375 .001321903 ------------------------------------------------------------------- Cartesian Forces: Max .013728252 RMS .003555169 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max .007926240 RMS .002264272 Search for a local minimum. Step number 5 out of a maximum of 46 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 4 5 Trust test= 2.26E+00 RLast= 4.94E-01 DXMaxT set to 1.00E+00 Eigenvalues --- .00164 .01754 .02777 .02871 .07304 Eigenvalues --- .07401 .15853 .15963 .16000 .16000 Eigenvalues --- .16042 .16097 .16386 .23579 .25000 Eigenvalues --- .25030 .29061 .31428 .32171 .32401 Eigenvalues --- .33340 .33642 .35538 .39669 .44386 Eigenvalues --- .57431 .981691000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-5.15863441E-04. Quartic linear search produced a step of .32972. Iteration 1 RMS(Cart)= .05232587 RMS(Int)= .00204140 Iteration 2 RMS(Cart)= .00210885 RMS(Int)= .00002667 Iteration 3 RMS(Cart)= .00000255 RMS(Int)= .00002658 Iteration 4 RMS(Cart)= .00000000 RMS(Int)= .00002658 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52360 .00330 -.00033 .00384 .00351 2.52711 R2 2.04346 .00136 -.00026 .00236 .00210 2.04555 R3 2.04184 .00168 .00006 .00221 .00227 2.04411 R4 2.69825 .00074 .00000 .00260 .00260 2.70086 R5 2.88931 -.00468 .00022 -.01249 -.01227 2.87703 R6 2.27811 -.00171 .00005 -.00043 -.00038 2.27773 R7 2.01183 -.00180 .00022 -.00126 -.00103 2.01079 R8 2.05221 .00386 .00052 .00711 .00763 2.05984 R9 2.05855 .00118 -.00004 .00256 .00252 2.06107 R10 2.06102 .00228 -.00024 .00240 .00217 2.06319 A1 2.10099 .00071 -.00072 .00379 .00305 2.10404 A2 2.11804 .00058 .00002 .00178 .00178 2.11982 A3 2.06403 -.00128 .00068 -.00540 -.00474 2.05930 A4 2.16399 -.00793 .00435 -.01921 -.01492 2.14906 A5 2.13109 .00198 .00017 .00574 .00583 2.13693 A6 1.98810 .00595 -.00444 .01344 .00893 1.99703 A7 1.92973 .00025 -.00142 -.00203 -.00345 1.92628 A8 1.92099 .00193 .00024 .00875 .00897 1.92996 A9 1.91501 .00098 -.00204 .00622 .00415 1.91917 A10 1.91800 -.00160 .00158 -.01005 -.00847 1.90954 A11 1.87935 -.00064 -.00012 -.00230 -.00242 1.87693 A12 1.90007 -.00100 .00181 -.00081 .00095 1.90102 A13 3.12810 -.00050 -.00167 -.00425 -.00591 3.12219 A14 3.14409 .00002 .00022 .00002 .00025 3.14433 A15 3.06757 .00159 -.00634 .00249 -.00384 3.06373 A16 3.13482 .00001 -.00065 .00003 -.00061 3.13421 D1 3.11536 .00080 -.00482 .01451 .00972 3.12508 D2 -.02204 .00023 .00478 .02139 .02615 .00411 D3 -.00892 .00008 -.00193 .00264 .00073 -.00819 D4 3.13687 -.00048 .00766 .00952 .01716 3.15403 D5 2.30356 -.00034 -.06932 -.04073 -.11007 2.19348 D6 .18127 .00022 -.07052 -.03259 -.10311 .07816 D7 -1.90924 -.00037 -.07163 -.04094 -.11260 -2.02184 D8 -.83423 -.00082 -.06050 -.03442 -.09491 -.92914 D9 -2.95652 -.00026 -.06171 -.02628 -.08794 -3.04446 D10 1.23615 -.00085 -.06281 -.03462 -.09743 1.13872 Item Value Threshold Converged? Maximum Force .007926 .000450 NO RMS Force .002264 .000300 NO Maximum Displacement .162618 .001800 NO RMS Displacement .052380 .001200 NO Predicted change in Energy=-2.729283E-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.605206 -.308313 -.463550 2 6 0 -.428889 -.048342 .116999 3 6 0 .791499 .083083 -.615179 4 6 0 1.864949 .202513 -1.150195 5 6 0 -.278526 .106352 1.624097 6 1 0 -2.501913 -.414465 .133415 7 1 0 -1.691910 -.426394 -1.535283 8 1 0 2.803567 .304339 -1.640974 9 1 0 .488565 -.570548 2.000289 10 1 0 -1.223710 -.101643 2.127019 11 1 0 .034110 1.124329 1.864915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C .000000 2 C 1.337290 .000000 3 C 2.433183 1.429232 .000000 4 C 3.574129 2.632566 1.205322 .000000 5 C 2.508047 1.522460 2.481905 3.507197 .000000 6 H 1.082460 2.105171 3.413871 4.593235 2.727056 7 H 1.081699 2.113807 2.696939 3.632501 3.501879 8 H 4.604232 3.696434 2.269279 1.064066 4.494351 9 H 3.243940 2.158981 2.712872 3.523863 1.090019 10 H 2.626652 2.162120 3.408056 4.513586 1.090672 11 H 3.187722 2.155165 2.794405 3.645903 1.091792 6 7 8 9 10 6 H .000000 7 H 1.854940 .000000 8 H 5.640324 4.555706 .000000 9 H 3.528815 4.156383 4.402665 .000000 10 H 2.388748 3.706364 5.530060 1.779836 .000000 11 H 3.434733 4.116459 4.542416 1.759961 1.775898 11 11 H .000000 Stoichiometry C5H6 Framework group C1[X(C5H6)] Deg. of freedom 27 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 -1.125953 1.272438 -.001403 2 6 0 -.426396 .132757 .008253 3 6 0 1.002281 .093051 .005462 4 6 0 2.200858 -.033980 -.003281 5 6 0 -1.094138 -1.235407 -.003299 6 1 0 -2.208174 1.253697 -.014204 7 1 0 -.634850 2.236222 -.004424 8 1 0 3.260963 -.125355 -.011365 9 1 0 -.712275 -1.836975 -.828185 10 1 0 -2.175747 -1.133306 -.099546 11 1 0 -.869830 -1.767438 .923329 --------------------------------------------------------------------- Rotational constants (GHZ): 9.3446561 4.0292533 2.8652019 Isotopes: C-12,C-12,C-12,C-12,C-12,H-1,H-1,H-1,H-1,H-1,H-1 Standard basis: 6-311G(d,p) (5D, 7F) There are 126 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 126 basis functions 208 primitive gaussians 18 alpha electrons 18 beta electrons nuclear repulsion energy 142.9416343021 Hartrees. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T NBF= 126 NBsUse= 126 1.00E-04 NBFU= 126 Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00E-08 within 64 cycles. Requested convergence on MAX density matrix=1.00E-06. Integral accuracy reduced to 1.0E-05 until final iterations. Initial convergence to 1.0E-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -194.109396668 A.U. after 11 cycles Convg = .5055E-08 -V/T = 2.0046 S**2 = .0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 .001349682 -.000161676 -.002235496 2 6 .003085787 -.000939373 .008668064 3 6 .000133451 .000491304 -.002667069 4 6 -.000222091 -.000030219 -.000539944 5 6 -.003114160 .000747306 -.006057058 6 1 -.000917634 -.000039394 -.000102983 7 1 -.000634098 .000197439 -.000792918 8 1 -.001294933 -.000120946 .000474401 9 1 .000838270 -.001204541 .001222576 10 1 .000083690 .000017994 .000829557 11 1 .000692035 .001042105 .001200869 ------------------------------------------------------------------- Cartesian Forces: Max .008668064 RMS .002189749 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max .005676914 RMS .001534552 Search for a local minimum. Step number 6 out of a maximum of 46 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 5 6 Trust test= 1.66E+00 RLast= 2.52E-01 DXMaxT set to 1.00E+00 Eigenvalues --- .00174 .01875 .02840 .02866 .07050 Eigenvalues --- .07372 .13787 .15916 .16000 .16000 Eigenvalues --- .16044 .16078 .16361 .19161 .24244 Eigenvalues --- .25002 .25082 .30381 .32264 .32413 Eigenvalues --- .33013 .33642 .34643 .36081 .39883 Eigenvalues --- .55704 .973311000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.42705584E-04. Quartic linear search produced a step of 1.16226. Iteration 1 RMS(Cart)= .05802542 RMS(Int)= .00204115 Iteration 2 RMS(Cart)= .00219429 RMS(Int)= .00006124 Iteration 3 RMS(Cart)= .00000329 RMS(Int)= .00006119 Iteration 4 RMS(Cart)= .00000000 RMS(Int)= .00006119 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52711 .00154 .00408 -.00007 .00400 2.53112 R2 2.04555 .00071 .00244 .00028 .00272 2.04827 R3 2.04411 .00081 .00264 -.00066 .00198 2.04609 R4 2.70086 .00025 .00303 .00028 .00331 2.70416 R5 2.87703 -.00286 -.01427 -.00553 -.01980 2.85723 R6 2.27773 -.00134 -.00045 -.00052 -.00096 2.27676 R7 2.01079 -.00137 -.00120 -.00137 -.00257 2.00822 R8 2.05984 .00176 .00887 -.00148 .00739 2.06723 R9 2.06107 .00031 .00293 -.00137 .00156 2.06263 R10 2.06319 .00144 .00252 .00080 .00332 2.06650 A1 2.10404 .00044 .00355 .00193 .00545 2.10949 A2 2.11982 .00031 .00207 -.00020 .00184 2.12166 A3 2.05930 -.00075 -.00550 -.00174 -.00727 2.05203 A4 2.14906 -.00568 -.01735 -.01498 -.03240 2.11666 A5 2.13693 .00132 .00678 .00295 .00966 2.14658 A6 1.99703 .00437 .01038 .01261 .02291 2.01994 A7 1.92628 .00039 -.00401 .00356 -.00045 1.92584 A8 1.92996 .00074 .01043 -.00241 .00794 1.93790 A9 1.91917 .00116 .00483 .00915 .01388 1.93305 A10 1.90954 -.00089 -.00984 -.00377 -.01359 1.89594 A11 1.87693 -.00072 -.00282 -.00367 -.00650 1.87043 A12 1.90102 -.00075 .00111 -.00302 -.00208 1.89894 A13 3.12219 -.00036 -.00687 -.00161 -.00849 3.11370 A14 3.14433 -.00001 .00029 -.00053 -.00025 3.14409 A15 3.06373 .00203 -.00447 .01263 .00817 3.07190 A16 3.13421 .00016 -.00071 .00156 .00085 3.13505 D1 3.12508 .00052 .01130 .00824 .01946 3.14454 D2 .00411 -.00029 .03039 -.02873 .00175 .00586 D3 -.00819 .00008 .00085 .00941 .01018 .00199 D4 -3.12916 -.00074 .01995 -.02756 -.00753 -3.13669 D5 2.19348 -.00005 -.12793 .03709 -.09080 2.10268 D6 .07816 .00033 -.11984 .04105 -.07866 -.00049 D7 -2.02184 .00003 -.13087 .04042 -.09045 -2.11229 D8 -.92914 -.00069 -.11031 .00338 -.10700 -1.03614 D9 -3.04446 -.00031 -.10221 .00734 -.09486 -3.13932 D10 1.13872 -.00061 -.11324 .00671 -.10665 1.03207 Item Value Threshold Converged? Maximum Force .005677 .000450 NO RMS Force .001535 .000300 NO Maximum Displacement .159017 .001800 NO RMS Displacement .058160 .001200 NO Predicted change in Energy=-3.052999E-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.581964 -.328988 -.466220 2 6 0 -.417365 -.059664 .138090 3 6 0 .792679 .085355 -.611891 4 6 0 1.852119 .216846 -1.170342 5 6 0 -.285822 .106777 1.635116 6 1 0 -2.495059 -.434798 .108146 7 1 0 -1.648888 -.448032 -1.540319 8 1 0 2.772880 .328794 -1.689006 9 1 0 .414614 -.629778 2.039540 10 1 0 -1.250380 -.021033 2.129750 11 1 0 .108377 1.096513 1.881842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C .000000 2 C 1.339409 .000000 3 C 2.414917 1.430982 .000000 4 C 3.547766 2.634200 1.204812 .000000 5 C 2.507087 1.511983 2.492521 3.528952 .000000 6 H 1.083898 2.111500 3.405618 4.577896 2.739648 7 H 1.082746 2.117672 2.666033 3.582737 3.499879 8 H 4.570836 3.696869 2.267297 1.062706 4.522691 9 H 3.218016 2.152378 2.772081 3.617532 1.093929 10 H 2.635118 2.159193 3.420819 4.535713 1.091499 11 H 3.225322 2.157272 2.776583 3.623573 1.093547 6 7 8 9 10 6 H .000000 7 H 1.853002 .000000 8 H 5.618185 4.491948 .000000 9 H 3.497784 4.135996 4.514680 .000000 10 H 2.409836 3.716254 5.558048 1.775081 .000000 11 H 3.502684 4.145454 4.521053 1.760321 1.776679 11 11 H .000000 Stoichiometry C5H6 Framework group C1[X(C5H6)] Deg. of freedom 27 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 1.076000 1.295353 .000634 2 6 0 .427030 .123667 -.001745 3 6 0 -1.002804 .066374 -.002813 4 6 0 -2.200363 -.065563 .001135 5 6 0 1.137528 -1.210980 .000227 6 1 0 2.159310 1.330994 -.001308 7 1 0 .543543 2.238125 .003666 8 1 0 -3.259517 -.152343 .003691 9 1 0 .854190 -1.791319 .883181 10 1 0 2.220899 -1.078051 .003256 11 1 0 .857233 -1.800516 -.877113 --------------------------------------------------------------------- Rotational constants (GHZ): 9.3456396 4.0323454 2.8668386 Isotopes: C-12,C-12,C-12,C-12,C-12,H-1,H-1,H-1,H-1,H-1,H-1 Standard basis: 6-311G(d,p) (5D, 7F) There are 126 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 126 basis functions 208 primitive gaussians 18 alpha electrons 18 beta electrons nuclear repulsion energy 142.9776942044 Hartrees. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T NBF= 126 NBsUse= 126 1.00E-04 NBFU= 126 Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00E-08 within 64 cycles. Requested convergence on MAX density matrix=1.00E-06. Integral accuracy reduced to 1.0E-05 until final iterations. Initial convergence to 1.0E-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -194.109728541 A.U. after 16 cycles Convg = .2403E-08 -V/T = 2.0046 S**2 = .0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -.000078603 .000081234 -.000202499 2 6 .000153238 .000267144 -.000252834 3 6 .000711668 -.000112183 .000735490 4 6 -.000435362 -.000046056 -.000774436 5 6 -.000307918 -.000613837 .000177254 6 1 .000010786 -.000138213 .000017249 7 1 .000032405 .000101769 -.000001243 8 1 -.000265973 .000000169 .000196982 9 1 .000089835 .000193358 .000300734 10 1 .000035723 .000145262 -.000210700 11 1 .000054201 .000121354 .000014002 ------------------------------------------------------------------- Cartesian Forces: Max .000774436 RMS .000297871 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max .001806023 RMS .000390320 Search for a local minimum. Step number 7 out of a maximum of 46 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 5 6 7 Trust test= 1.09E+00 RLast= 2.41E-01 DXMaxT set to 1.00E+00 Eigenvalues --- .00189 .01850 .02860 .02877 .07116 Eigenvalues --- .07278 .12182 .15927 .16000 .16000 Eigenvalues --- .16048 .16198 .16375 .17813 .24997 Eigenvalues --- .25027 .25443 .30740 .32263 .32398 Eigenvalues --- .32990 .33642 .34609 .35974 .39866 Eigenvalues --- .55710 .972121000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.92740620E-05. Quartic linear search produced a step of .07600. Iteration 1 RMS(Cart)= .01188197 RMS(Int)= .00004702 Iteration 2 RMS(Cart)= .00006392 RMS(Int)= .00000453 Iteration 3 RMS(Cart)= .00000000 RMS(Int)= .00000453 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53112 .00011 .00030 .00048 .00078 2.53190 R2 2.04827 .00001 .00021 .00017 .00037 2.04864 R3 2.04609 -.00001 .00015 -.00007 .00008 2.04618 R4 2.70416 -.00009 .00025 -.00005 .00020 2.70436 R5 2.85723 .00025 -.00150 .00044 -.00106 2.85617 R6 2.27676 -.00035 -.00007 -.00032 -.00039 2.27637 R7 2.00822 -.00033 -.00020 -.00079 -.00099 2.00724 R8 2.06723 .00004 .00056 .00018 .00074 2.06797 R9 2.06263 -.00014 .00012 -.00023 -.00011 2.06253 R10 2.06650 .00013 .00025 .00029 .00055 2.06705 A1 2.10949 .00004 .00041 .00054 .00095 2.11044 A2 2.12166 -.00007 .00014 -.00047 -.00033 2.12133 A3 2.05203 .00003 -.00055 -.00007 -.00062 2.05141 A4 2.11666 -.00066 -.00246 -.00359 -.00606 2.11060 A5 2.14658 -.00019 .00073 -.00092 -.00019 2.14639 A6 2.01994 .00085 .00174 .00451 .00624 2.02618 A7 1.92584 .00059 -.00003 .00485 .00482 1.93066 A8 1.93790 -.00028 .00060 -.00144 -.00085 1.93705 A9 1.93305 -.00013 .00106 -.00163 -.00058 1.93247 A10 1.89594 .00001 -.00103 .00044 -.00059 1.89535 A11 1.87043 -.00021 -.00049 -.00086 -.00136 1.86907 A12 1.89894 .00003 -.00016 -.00137 -.00154 1.89740 A13 3.11370 .00008 -.00064 .00107 .00042 3.11412 A14 3.14409 -.00006 -.00002 -.00048 -.00050 3.14359 A15 3.07190 .00181 .00062 .00916 .00978 3.08167 A16 3.13505 .00021 .00006 .00101 .00107 3.13613 D1 -3.13865 -.00010 .00148 -.00588 -.00441 -3.14306 D2 .00586 -.00015 .00013 -.00260 -.00246 .00340 D3 .00199 -.00006 .00077 -.00293 -.00216 -.00017 D4 -3.13669 -.00011 -.00057 .00035 -.00022 -3.13690 D5 2.10268 .00008 -.00690 .01648 .00959 2.11227 D6 -.00049 -.00014 -.00598 .01365 .00768 .00719 D7 -2.11229 .00011 -.00687 .01746 .01059 -2.10170 D8 -1.03614 .00004 -.00813 .01960 .01146 -1.02468 D9 -3.13932 -.00018 -.00721 .01677 .00956 -3.12976 D10 1.03207 .00007 -.00811 .02058 .01247 1.04454 Item Value Threshold Converged? Maximum Force .001806 .000450 NO RMS Force .000390 .000300 NO Maximum Displacement .033151 .001800 NO RMS Displacement .011889 .001200 NO Predicted change in Energy=-1.627882E-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.577227 -.325625 -.469380 2 6 0 -.414902 -.057795 .140859 3 6 0 .794664 .084610 -.610594 4 6 0 1.848123 .212620 -1.180602 5 6 0 -.290317 .105412 1.638268 6 1 0 -2.493187 -.434805 .100144 7 1 0 -1.639084 -.442186 -1.544099 8 1 0 2.763198 .321963 -1.708729 9 1 0 .414887 -.624165 2.048075 10 1 0 -1.256125 -.030987 2.128020 11 1 0 .093002 1.098787 1.888766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C .000000 2 C 1.339822 .000000 3 C 2.411245 1.431087 .000000 4 C 3.539571 2.634514 1.204604 .000000 5 C 2.506812 1.511421 2.496998 3.539837 .000000 6 H 1.084095 2.112597 3.403661 4.572357 2.740492 7 H 1.082790 2.117890 2.659338 3.566723 3.499499 8 H 4.560114 3.696689 2.266575 1.062185 4.535773 9 H 3.224162 2.155644 2.777609 3.630252 1.094320 10 H 2.633705 2.158051 3.423318 4.543421 1.091442 11 H 3.221717 2.156577 2.787056 3.645100 1.093835 6 7 8 9 10 6 H .000000 7 H 1.852858 .000000 8 H 5.610197 4.471142 .000000 9 H 3.505308 4.141935 4.530265 .000000 10 H 2.409496 3.714862 5.567780 1.774973 .000000 11 H 3.498492 4.142375 4.547017 1.759986 1.775887 11 11 H .000000 Stoichiometry C5H6 Framework group C1[X(C5H6)] Deg. of freedom 27 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 -1.058488 1.303151 -.000544 2 6 0 -.425746 .122155 .002368 3 6 0 1.003696 .053555 .002531 4 6 0 2.201293 -.076121 -.001384 5 6 0 -1.154786 -1.201811 -.000522 6 1 0 -2.141344 1.354944 -.002029 7 1 0 -.512590 2.238258 -.002697 8 1 0 3.260048 -.161392 -.003490 9 1 0 -.874499 -1.794155 -.876938 10 1 0 -2.235924 -1.052672 -.012499 11 1 0 -.891507 -1.790552 .882962 --------------------------------------------------------------------- Rotational constants (GHZ): 9.3525030 4.0278904 2.8652131 Isotopes: C-12,C-12,C-12,C-12,C-12,H-1,H-1,H-1,H-1,H-1,H-1 Standard basis: 6-311G(d,p) (5D, 7F) There are 126 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 126 basis functions 208 primitive gaussians 18 alpha electrons 18 beta electrons nuclear repulsion energy 142.9620039524 Hartrees. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T NBF= 126 NBsUse= 126 1.00E-04 NBFU= 126 Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00E-08 within 64 cycles. Requested convergence on MAX density matrix=1.00E-06. Integral accuracy reduced to 1.0E-05 until final iterations. Initial convergence to 1.0E-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -194.109749381 A.U. after 16 cycles Convg = .2317E-08 -V/T = 2.0046 S**2 = .0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -.000150655 .000000889 .000149058 2 6 -.000177380 -.000371977 -.000904683 3 6 .000460488 .000098533 .001068805 4 6 -.000415026 -.000025111 -.000622822 5 6 .000011998 -.000242566 .000551245 6 1 .000108339 -.000009539 .000015874 7 1 .000057875 .000126176 .000038425 8 1 .000121943 .000030351 .000072945 9 1 -.000075521 .000219756 -.000136513 10 1 .000000861 .000127049 -.000210382 11 1 .000057079 .000046439 -.000021952 ------------------------------------------------------------------- Cartesian Forces: Max .001068805 RMS .000326311 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max .001163257 RMS .000228234 Search for a local minimum. Step number 8 out of a maximum of 46 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 5 6 7 8 Trust test= 1.28E+00 RLast= 2.96E-02 DXMaxT set to 1.00E+00 Eigenvalues --- .00197 .01920 .02761 .02925 .06883 Eigenvalues --- .07282 .09745 .15471 .15996 .16000 Eigenvalues --- .16051 .16251 .16379 .16855 .24413 Eigenvalues --- .25002 .26000 .30448 .32322 .32389 Eigenvalues --- .33097 .33651 .34935 .36823 .39820 Eigenvalues --- .55942 .974301000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.87563650E-05. Quartic linear search produced a step of .27100. Iteration 1 RMS(Cart)= .01200340 RMS(Int)= .00008733 Iteration 2 RMS(Cart)= .00009764 RMS(Int)= .00000341 Iteration 3 RMS(Cart)= .00000000 RMS(Int)= .00000341 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53190 -.00013 .00021 -.00021 .00000 2.53190 R2 2.04864 -.00008 .00010 -.00030 -.00020 2.04844 R3 2.04618 -.00006 .00002 -.00027 -.00025 2.04593 R4 2.70436 -.00012 .00005 -.00025 -.00020 2.70417 R5 2.85617 .00020 -.00029 .00033 .00004 2.85621 R6 2.27637 .00000 -.00011 -.00006 -.00017 2.27620 R7 2.00724 .00007 -.00027 .00015 -.00012 2.00712 R8 2.06797 -.00025 .00020 -.00077 -.00057 2.06739 R9 2.06253 -.00011 -.00003 -.00053 -.00056 2.06197 R10 2.06705 .00006 .00015 .00016 .00031 2.06736 A1 2.11044 -.00004 .00026 -.00017 .00009 2.11053 A2 2.12133 -.00005 -.00009 -.00053 -.00062 2.12071 A3 2.05141 .00010 -.00017 .00070 .00054 2.05194 A4 2.11060 .00024 -.00164 .00050 -.00115 2.10945 A5 2.14639 -.00020 -.00005 -.00086 -.00092 2.14547 A6 2.02618 -.00004 .00169 .00039 .00207 2.02826 A7 1.93066 .00002 .00131 .00099 .00229 1.93295 A8 1.93705 -.00021 -.00023 -.00171 -.00194 1.93512 A9 1.93247 -.00004 -.00016 -.00069 -.00085 1.93162 A10 1.89535 .00019 -.00016 .00211 .00195 1.89730 A11 1.86907 -.00001 -.00037 -.00073 -.00109 1.86798 A12 1.89740 .00007 -.00042 .00011 -.00032 1.89709 A13 3.11412 .00024 .00011 .00142 .00154 3.11566 A14 3.14359 -.00004 -.00014 -.00037 -.00051 3.14308 A15 3.08167 .00116 .00265 .00681 .00946 3.09113 A16 3.13613 .00014 .00029 .00086 .00115 3.13728 D1 3.14013 .00004 -.00119 .00381 .00262 3.14275 D2 .00340 -.00009 -.00067 -.00547 -.00614 -.00274 D3 -.00017 -.00003 -.00059 .00081 .00022 .00005 D4 -3.13690 -.00016 -.00006 -.00848 -.00854 -3.14544 D5 2.11227 .00009 .00260 -.01448 -.01188 2.10039 D6 .00719 -.00002 .00208 -.01667 -.01458 -.00740 D7 -2.10170 .00006 .00287 -.01520 -.01233 -2.11402 D8 -1.02468 -.00004 .00311 -.02336 -.02025 -1.04493 D9 -3.12976 -.00016 .00259 -.02554 -.02295 -3.15272 D10 1.04454 -.00007 .00338 -.02407 -.02069 1.02384 Item Value Threshold Converged? Maximum Force .001163 .000450 NO RMS Force .000228 .000300 YES Maximum Displacement .032378 .001800 NO RMS Displacement .011991 .001200 NO Predicted change in Energy=-1.025864E-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.573897 -.329010 -.469689 2 6 0 -.412660 -.062717 .143291 3 6 0 .796776 .084355 -.607274 4 6 0 1.844662 .215567 -1.186564 5 6 0 -.293491 .104204 1.640754 6 1 0 -2.490836 -.439566 .097785 7 1 0 -1.633550 -.440629 -1.544923 8 1 0 2.755398 .328229 -1.721328 9 1 0 .398322 -.632868 2.059075 10 1 0 -1.264806 -.013963 2.123646 11 1 0 .103442 1.093023 1.888779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C .000000 2 C 1.339823 .000000 3 C 2.410371 1.430984 .000000 4 C 3.535112 2.634665 1.204516 .000000 5 C 2.506209 1.511443 2.498542 3.546524 .000000 6 H 1.083987 2.112558 3.402940 4.568950 2.739483 7 H 1.082657 2.117418 2.657306 3.557664 3.498735 8 H 4.554268 3.696787 2.266449 1.062123 4.544173 9 H 3.221276 2.157079 2.789729 3.653205 1.094016 10 H 2.630623 2.156464 3.423115 4.547414 1.091147 11 H 3.224595 2.156113 2.780001 3.641361 1.094000 6 7 8 9 10 6 H .000000 7 H 1.852953 .000000 8 H 5.605502 4.459274 .000000 9 H 3.497322 4.141770 4.557516 .000000 10 H 2.405910 3.711660 5.573416 1.775728 .000000 11 H 3.505249 4.142408 4.544298 1.759163 1.775580 11 11 H .000000 Stoichiometry C5H6 Framework group C1[X(C5H6)] Deg. of freedom 27 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 1.049132 1.307140 .000116 2 6 0 .424815 .121663 .001255 3 6 0 -1.004087 .044531 -.000802 4 6 0 -2.202046 -.080976 .000398 5 6 0 1.164500 -1.196412 -.000220 6 1 0 2.131479 1.366733 .000599 7 1 0 .496080 2.237879 -.002336 8 1 0 -3.260898 -.164252 -.000158 9 1 0 .905169 -1.787392 .883162 10 1 0 2.243827 -1.036529 -.009816 11 1 0 .890454 -1.792114 -.875934 --------------------------------------------------------------------- Rotational constants (GHZ): 9.3622153 4.0244647 2.8643358 Isotopes: C-12,C-12,C-12,C-12,C-12,H-1,H-1,H-1,H-1,H-1,H-1 Standard basis: 6-311G(d,p) (5D, 7F) There are 126 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 126 basis functions 208 primitive gaussians 18 alpha electrons 18 beta electrons nuclear repulsion energy 142.9614700735 Hartrees. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T NBF= 126 NBsUse= 126 1.00E-04 NBFU= 126 Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00E-08 within 64 cycles. Requested convergence on MAX density matrix=1.00E-06. Integral accuracy reduced to 1.0E-05 until final iterations. Initial convergence to 1.0E-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -194.109758337 A.U. after 16 cycles Convg = .2381E-08 -V/T = 2.0046 S**2 = .0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -.000050897 .000012340 .000122415 2 6 -.000200128 .000255107 -.000711551 3 6 .000245168 -.000154138 .000757328 4 6 -.000266153 .000003927 -.000484543 5 6 .000113370 .000020779 .000330301 6 1 .000034837 .000019673 .000035570 7 1 .000026394 -.000086112 -.000026984 8 1 .000192090 .000035156 .000106139 9 1 -.000010409 -.000035607 -.000109349 10 1 -.000027865 -.000051281 .000053358 11 1 -.000056407 -.000019844 -.000072684 ------------------------------------------------------------------- Cartesian Forces: Max .000757328 RMS .000233818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max .000454841 RMS .000140726 Search for a local minimum. Step number 9 out of a maximum of 46 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 5 6 7 8 9 Trust test= 8.73E-01 RLast= 4.59E-02 DXMaxT set to 1.00E+00 Eigenvalues --- .00213 .02162 .02838 .03149 .06413 Eigenvalues --- .07264 .07593 .14592 .15998 .16006 Eigenvalues --- .16041 .16354 .16622 .17711 .22382 Eigenvalues --- .25008 .25607 .30648 .32381 .32487 Eigenvalues --- .33024 .33654 .34654 .36685 .39815 Eigenvalues --- .55722 .975751000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-5.95502534E-06. Quartic linear search produced a step of -.08957. Iteration 1 RMS(Cart)= .00578518 RMS(Int)= .00002385 Iteration 2 RMS(Cart)= .00002538 RMS(Int)= .00000008 Iteration 3 RMS(Cart)= .00000000 RMS(Int)= .00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53190 -.00006 .00000 -.00002 -.00002 2.53188 R2 2.04844 -.00001 .00002 -.00005 -.00003 2.04840 R3 2.04593 .00003 .00002 .00008 .00010 2.04602 R4 2.70417 -.00007 .00002 -.00033 -.00031 2.70385 R5 2.85621 .00019 .00000 .00087 .00087 2.85708 R6 2.27620 .00012 .00001 .00001 .00002 2.27623 R7 2.00712 .00011 .00001 .00010 .00011 2.00723 R8 2.06739 -.00002 .00005 -.00027 -.00022 2.06717 R9 2.06197 .00005 .00005 .00001 .00006 2.06203 R10 2.06736 -.00005 -.00003 .00010 .00007 2.06743 A1 2.11053 -.00006 -.00001 -.00035 -.00035 2.11017 A2 2.12071 .00002 .00006 -.00002 .00004 2.12075 A3 2.05194 .00004 -.00005 .00036 .00031 2.05226 A4 2.10945 .00032 .00010 .00049 .00059 2.11004 A5 2.14547 -.00006 .00008 -.00068 -.00060 2.14487 A6 2.02826 -.00025 -.00019 .00020 .00002 2.02827 A7 1.93295 -.00017 -.00021 -.00003 -.00024 1.93271 A8 1.93512 .00008 .00017 -.00007 .00011 1.93523 A9 1.93162 -.00007 .00008 -.00071 -.00063 1.93099 A10 1.89730 .00002 -.00017 .00058 .00041 1.89770 A11 1.86798 .00011 .00010 .00036 .00046 1.86844 A12 1.89709 .00002 .00003 -.00011 -.00008 1.89701 A13 3.11566 .00037 -.00014 .00315 .00301 3.11867 A14 3.14308 -.00004 .00005 -.00040 -.00035 3.14273 A15 3.09113 .00045 -.00085 .00539 .00454 3.09568 A16 3.13728 .00010 -.00010 .00079 .00068 3.13796 D1 -3.14044 -.00005 -.00023 -.00158 -.00181 -3.14225 D2 -.00274 .00007 .00055 .00028 .00083 -.00191 D3 .00005 .00002 -.00002 -.00063 -.00065 -.00061 D4 3.13774 .00013 .00076 .00123 .00199 3.13974 D5 2.10039 -.00003 .00106 .00822 .00928 2.10967 D6 -.00740 -.00001 .00131 .00755 .00885 .00146 D7 -2.11402 -.00005 .00110 .00820 .00930 -2.10472 D8 -1.04493 .00008 .00181 .01000 .01181 -1.03312 D9 3.13047 .00010 .00206 .00933 .01139 3.14185 D10 1.02384 .00006 .00185 .00998 .01183 1.03567 Item Value Threshold Converged? Maximum Force .000455 .000450 NO RMS Force .000141 .000300 YES Maximum Displacement .018522 .001800 NO RMS Displacement .005785 .001200 NO Predicted change in Energy=-3.059356E-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.574302 -.325700 -.470755 2 6 0 -.413204 -.060116 .142769 3 6 0 .797225 .084871 -.606282 4 6 0 1.843424 .213790 -1.189149 5 6 0 -.295185 .104865 1.641002 6 1 0 -2.491272 -.436167 .096652 7 1 0 -1.633468 -.437812 -1.546018 8 1 0 2.754193 .324970 -1.724282 9 1 0 .403518 -.626623 2.057360 10 1 0 -1.265295 -.022879 2.123950 11 1 0 .092632 1.097015 1.890315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C .000000 2 C 1.339812 .000000 3 C 2.410618 1.430817 .000000 4 C 3.533835 2.634654 1.204527 .000000 5 C 2.506202 1.511902 2.498809 3.548981 .000000 6 H 1.083969 2.112323 3.402913 4.567857 2.738711 7 H 1.082709 2.117475 2.657926 3.555378 3.498942 8 H 4.553083 3.696833 2.266560 1.062181 4.546678 9 H 3.223926 2.157226 2.784999 3.649581 1.093899 10 H 2.630529 2.156971 3.423415 4.549370 1.091179 11 H 3.221404 2.156094 2.784580 3.650816 1.094039 6 7 8 9 10 6 H .000000 7 H 1.853158 .000000 8 H 5.604465 4.457037 .000000 9 H 3.501495 4.143585 4.553242 .000000 10 H 2.404946 3.711655 5.575497 1.775917 .000000 11 H 3.499206 4.140471 4.554698 1.759398 1.775588 11 11 H .000000 Stoichiometry C5H6 Framework group C1[X(C5H6)] Deg. of freedom 27 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 -1.046476 1.308391 -.000136 2 6 0 -.424357 .121773 -.000278 3 6 0 1.004187 .041167 .000915 4 6 0 2.202418 -.081814 -.000593 5 6 0 -1.167497 -1.194887 -.000092 6 1 0 -2.128715 1.369600 -.001654 7 1 0 -.491716 2.238175 .001439 8 1 0 3.261252 -.166072 -.000329 9 1 0 -.900890 -1.790235 -.878213 10 1 0 -2.246519 -1.032459 -.001320 11 1 0 -.903058 -1.786791 .881181 --------------------------------------------------------------------- Rotational constants (GHZ): 9.3644906 4.0229245 2.8637812 Isotopes: C-12,C-12,C-12,C-12,C-12,H-1,H-1,H-1,H-1,H-1,H-1 Standard basis: 6-311G(d,p) (5D, 7F) There are 126 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 126 basis functions 208 primitive gaussians 18 alpha electrons 18 beta electrons nuclear repulsion energy 142.9542890032 Hartrees. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T NBF= 126 NBsUse= 126 1.00E-04 NBFU= 126 Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00E-08 within 64 cycles. Requested convergence on MAX density matrix=1.00E-06. SCF Done: E(RB+HF-LYP) = -194.109762573 A.U. after 13 cycles Convg = .4843E-08 -V/T = 2.0046 S**2 = .0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 .000016056 -.000013682 .000044178 2 6 -.000196004 .000006479 -.000253581 3 6 .000167587 -.000058509 .000400213 4 6 -.000181613 .000028503 -.000313178 5 6 .000067715 .000147943 .000059929 6 1 .000011961 .000029751 .000011339 7 1 .000005365 -.000031647 .000003407 8 1 .000137132 .000017561 .000104337 9 1 -.000008753 -.000056046 -.000070978 10 1 -.000003265 -.000030071 .000030237 11 1 -.000016182 -.000040280 -.000015903 ------------------------------------------------------------------- Cartesian Forces: Max .000400213 RMS .000123485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max .000311453 RMS .000086456 Search for a local minimum. Step number 10 out of a maximum of 46 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 5 6 7 8 9 10 Trust test= 1.38E+00 RLast= 2.65E-02 DXMaxT set to 1.00E+00 Eigenvalues --- .00237 .02185 .02912 .03176 .05583 Eigenvalues --- .07261 .07413 .13405 .16000 .16010 Eigenvalues --- .16047 .16512 .16765 .17629 .20820 Eigenvalues --- .25019 .25466 .31331 .32377 .32440 Eigenvalues --- .33055 .33654 .34965 .36307 .39885 Eigenvalues --- .55795 .973831000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.69345774E-06. Quartic linear search produced a step of .35435. Iteration 1 RMS(Cart)= .00095326 RMS(Int)= .00000102 Iteration 2 RMS(Cart)= .00000155 RMS(Int)= .00000021 Iteration 3 RMS(Cart)= .00000000 RMS(Int)= .00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53188 -.00005 -.00001 -.00014 -.00015 2.53173 R2 2.04840 -.00001 -.00001 -.00006 -.00007 2.04834 R3 2.04602 .00000 .00003 -.00007 -.00003 2.04599 R4 2.70385 .00000 -.00011 -.00002 -.00014 2.70372 R5 2.85708 .00001 .00031 .00016 .00047 2.85755 R6 2.27623 .00007 .00001 .00001 .00002 2.27625 R7 2.00723 .00007 .00004 .00006 .00010 2.00733 R8 2.06717 .00001 -.00008 -.00002 -.00010 2.06707 R9 2.06203 .00002 .00002 -.00007 -.00005 2.06198 R10 2.06743 -.00004 .00003 -.00015 -.00012 2.06731 A1 2.11017 -.00003 -.00013 -.00023 -.00035 2.10982 A2 2.12075 .00002 .00001 .00006 .00007 2.12083 A3 2.05226 .00001 .00011 .00017 .00028 2.05254 A4 2.11004 .00020 .00021 .00073 .00094 2.11098 A5 2.14487 .00004 -.00021 .00010 -.00011 2.14476 A6 2.02827 -.00023 .00001 -.00084 -.00083 2.02744 A7 1.93271 -.00014 -.00008 -.00064 -.00072 1.93199 A8 1.93523 .00006 .00004 .00003 .00007 1.93529 A9 1.93099 .00002 -.00022 .00017 -.00005 1.93094 A10 1.89770 .00001 .00014 .00008 .00022 1.89793 A11 1.86844 .00006 .00016 .00011 .00027 1.86871 A12 1.89701 .00000 -.00003 .00026 .00024 1.89724 A13 3.11867 .00031 .00107 .00227 .00333 3.12200 A14 3.14273 -.00002 -.00012 -.00015 -.00028 3.14245 A15 3.09568 .00015 .00161 .00136 .00297 3.09865 A16 3.13796 .00008 .00024 .00045 .00070 3.13866 D1 3.14093 .00001 -.00064 .00043 -.00021 3.14072 D2 -.00191 .00003 .00029 .00047 .00077 -.00114 D3 -.00061 .00002 -.00023 .00038 .00015 -.00046 D4 3.13974 .00004 .00071 .00042 .00113 3.14087 D5 2.10967 -.00002 .00329 -.00500 -.00171 2.10795 D6 .00146 .00002 .00314 -.00469 -.00156 -.00010 D7 -2.10472 -.00003 .00330 -.00516 -.00186 -2.10658 D8 -1.03312 .00000 .00419 -.00496 -.00078 -1.03390 D9 -3.14133 .00004 .00403 -.00465 -.00062 -3.14195 D10 1.03567 -.00001 .00419 -.00512 -.00093 1.03475 Item Value Threshold Converged? Maximum Force .000311 .000450 YES RMS Force .000086 .000300 YES Maximum Displacement .002026 .001800 NO RMS Displacement .000953 .001200 YES Predicted change in Energy=-1.115222E-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.574445 -.325959 -.470919 2 6 0 -.413518 -.059844 .142526 3 6 0 .797590 .085051 -.605307 4 6 0 1.842628 .213767 -1.190318 5 6 0 -.295609 .104888 1.641044 6 1 0 -2.491204 -.436311 .096784 7 1 0 -1.633533 -.438912 -1.546080 8 1 0 2.754112 .325239 -1.724279 9 1 0 .402289 -.627669 2.056737 10 1 0 -1.265880 -.021974 2.123845 11 1 0 .093374 1.096483 1.890463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C .000000 2 C 1.339732 .000000 3 C 2.411129 1.430746 .000000 4 C 3.533445 2.634679 1.204537 .000000 5 C 2.506280 1.512149 2.498314 3.549722 .000000 6 H 1.083932 2.112012 3.403074 4.567421 2.738297 7 H 1.082692 2.117433 2.658938 3.554751 3.499075 8 H 4.553172 3.696909 2.266664 1.062235 4.546950 9 H 3.222972 2.156889 2.784010 3.650474 1.093847 10 H 2.630669 2.157215 3.423103 4.549953 1.091153 11 H 3.221969 2.156227 2.783484 3.651067 1.093974 6 7 8 9 10 6 H .000000 7 H 1.853270 .000000 8 H 5.604424 4.457254 .000000 9 H 3.500048 4.142523 4.553591 .000000 10 H 2.404594 3.711787 5.575747 1.775995 .000000 11 H 3.499541 4.141193 4.554196 1.759481 1.775664 11 11 H .000000 Stoichiometry C5H6 Framework group C1[X(C5H6)] Deg. of freedom 27 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 -1.046056 1.308680 -.000116 2 6 0 -.424276 .121973 .000073 3 6 0 1.004100 .039663 .000834 4 6 0 2.202559 -.081190 -.000568 5 6 0 -1.168016 -1.194631 -.000146 6 1 0 -2.128264 1.369778 -.001504 7 1 0 -.491136 2.238350 .000718 8 1 0 3.261313 -.167110 -.000338 9 1 0 -.901990 -1.788734 -.879222 10 1 0 -2.246964 -1.031884 -.000371 11 1 0 -.902822 -1.787368 .880259 --------------------------------------------------------------------- Rotational constants (GHZ): 9.3650184 4.0226044 2.8636730 Isotopes: C-12,C-12,C-12,C-12,C-12,H-1,H-1,H-1,H-1,H-1,H-1 Standard basis: 6-311G(d,p) (5D, 7F) There are 126 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 126 basis functions 208 primitive gaussians 18 alpha electrons 18 beta electrons nuclear repulsion energy 142.9535779272 Hartrees. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T NBF= 126 NBsUse= 126 1.00E-04 NBFU= 126 Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00E-08 within 64 cycles. Requested convergence on MAX density matrix=1.00E-06. SCF Done: E(RB+HF-LYP) = -194.109764066 A.U. after 7 cycles Convg = .7566E-08 -V/T = 2.0046 S**2 = .0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 .000041474 -.000016978 -.000008135 2 6 -.000073203 .000006343 .000062616 3 6 .000077424 -.000069888 .000081742 4 6 -.000095247 .000049918 -.000148814 5 6 .000016575 .000125309 -.000101394 6 1 -.000018411 .000023586 -.000002304 7 1 -.000008454 -.000013789 -.000008549 8 1 .000072197 .000001930 .000078486 9 1 .000004310 -.000058168 -.000010294 10 1 -.000008434 -.000031660 .000047212 11 1 -.000008233 -.000016602 .000009434 ------------------------------------------------------------------- Cartesian Forces: Max .000148814 RMS .000057413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max .000199716 RMS .000046016 Search for a local minimum. Step number 11 out of a maximum of 46 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 5 6 7 8 9 10 11 Trust test= 1.34E+00 RLast= 5.99E-03 DXMaxT set to 1.00E+00 Eigenvalues --- .00231 .02197 .02848 .03180 .04694 Eigenvalues --- .07201 .07289 .11941 .16002 .16020 Eigenvalues --- .16049 .16218 .16526 .17050 .22867 Eigenvalues --- .25011 .25574 .30853 .32349 .32412 Eigenvalues --- .33079 .33664 .35095 .36263 .39938 Eigenvalues --- .55844 .973311000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.76670569E-07. Quartic linear search produced a step of .43220. Iteration 1 RMS(Cart)= .00133682 RMS(Int)= .00000131 Iteration 2 RMS(Cart)= .00000140 RMS(Int)= .00000007 Iteration 3 RMS(Cart)= .00000000 RMS(Int)= .00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53173 .00000 -.00006 .00003 -.00004 2.53169 R2 2.04834 .00001 -.00003 .00006 .00003 2.04837 R3 2.04599 .00001 -.00001 .00003 .00002 2.04601 R4 2.70372 .00004 -.00006 .00012 .00006 2.70378 R5 2.85755 -.00005 .00020 -.00020 .00000 2.85755 R6 2.27625 .00002 .00001 .00001 .00002 2.27626 R7 2.00733 .00002 .00004 .00004 .00008 2.00742 R8 2.06707 .00004 -.00004 .00013 .00009 2.06716 R9 2.06198 .00003 -.00002 .00012 .00010 2.06208 R10 2.06731 -.00001 -.00005 -.00002 -.00008 2.06724 A1 2.10982 .00000 -.00015 .00006 -.00010 2.10972 A2 2.12083 .00001 .00003 .00007 .00010 2.12093 A3 2.05254 -.00001 .00012 -.00013 -.00001 2.05253 A4 2.11098 .00003 .00041 -.00009 .00032 2.11130 A5 2.14476 .00005 -.00005 .00022 .00017 2.14493 A6 2.02744 -.00008 -.00036 -.00013 -.00048 2.02696 A7 1.93199 -.00007 -.00031 -.00036 -.00067 1.93133 A8 1.93529 .00005 .00003 .00034 .00037 1.93566 A9 1.93094 .00003 -.00002 .00028 .00026 1.93120 A10 1.89793 -.00002 .00010 -.00042 -.00032 1.89760 A11 1.86871 .00002 .00012 .00011 .00023 1.86894 A12 1.89724 -.00001 .00010 .00003 .00013 1.89738 A13 3.12200 .00020 .00144 .00106 .00250 3.12450 A14 3.14245 .00000 -.00012 .00006 -.00006 3.14239 A15 3.09865 -.00004 .00128 -.00039 .00090 3.09955 A16 3.13866 .00006 .00030 .00022 .00052 3.13918 D1 3.14072 .00002 -.00009 .00090 .00081 3.14153 D2 -.00114 .00002 .00033 .00056 .00089 -.00025 D3 -.00046 .00001 .00007 .00027 .00034 -.00012 D4 3.14087 .00001 .00049 -.00007 .00042 3.14129 D5 2.10795 -.00001 -.00074 .00267 .00193 2.10989 D6 -.00010 .00003 -.00067 .00321 .00254 .00244 D7 -2.10658 -.00001 -.00081 .00276 .00195 -2.10463 D8 -1.03390 -.00001 -.00034 .00235 .00201 -1.03189 D9 3.14124 .00003 -.00027 .00288 .00262 3.14385 D10 1.03475 -.00001 -.00040 .00243 .00203 1.03678 Item Value Threshold Converged? Maximum Force .000200 .000450 YES RMS Force .000046 .000300 YES Maximum Displacement .003865 .001800 NO RMS Displacement .001337 .001200 NO Predicted change in Energy=-3.754886E-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.574711 -.325861 -.470988 2 6 0 -.413733 -.059951 .142403 3 6 0 .797665 .084605 -.605092 4 6 0 1.842354 .213206 -1.190773 5 6 0 -.295508 .104923 1.640881 6 1 0 -2.491590 -.435137 .096760 7 1 0 -1.633887 -.439290 -1.546105 8 1 0 2.754861 .324799 -1.723046 9 1 0 .403933 -.626774 2.055618 10 1 0 -1.265139 -.024138 2.124499 11 1 0 .091855 1.097070 1.890451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C .000000 2 C 1.339712 .000000 3 C 2.411356 1.430780 .000000 4 C 3.533415 2.634749 1.204548 .000000 5 C 2.506377 1.512150 2.497966 3.549710 .000000 6 H 1.083949 2.111951 3.403223 4.567402 2.738384 7 H 1.082702 2.117482 2.659402 3.554752 3.499186 8 H 4.553702 3.697015 2.266744 1.062279 4.546328 9 H 3.223247 2.156446 2.782169 3.648792 1.093894 10 H 2.631241 2.157517 3.423106 4.550151 1.091204 11 H 3.221578 2.156383 2.784059 3.652314 1.093934 6 7 8 9 10 6 H .000000 7 H 1.853288 .000000 8 H 5.604859 4.458279 .000000 9 H 3.501129 4.142495 4.550896 .000000 10 H 2.405168 3.712366 5.575460 1.775870 .000000 11 H 3.498453 4.141074 4.554707 1.759634 1.775758 11 11 H .000000 Stoichiometry C5H6 Framework group C1[X(C5H6)] Deg. of freedom 27 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 -1.046327 1.308625 -.000122 2 6 0 -.424374 .122033 .000076 3 6 0 1.004023 .039491 .000700 4 6 0 2.202581 -.080482 -.000452 5 6 0 -1.167688 -1.194812 -.000093 6 1 0 -2.128568 1.369454 -.000650 7 1 0 -.491641 2.238446 .000289 8 1 0 3.261227 -.168259 -.000232 9 1 0 -.899552 -1.789180 -.878407 10 1 0 -2.246796 -1.032805 -.002880 11 1 0 -.903961 -1.786781 .881220 --------------------------------------------------------------------- Rotational constants (GHZ): 9.3643617 4.0227252 2.8636814 Isotopes: C-12,C-12,C-12,C-12,C-12,H-1,H-1,H-1,H-1,H-1,H-1 Standard basis: 6-311G(d,p) (5D, 7F) There are 126 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 126 basis functions 208 primitive gaussians 18 alpha electrons 18 beta electrons nuclear repulsion energy 142.9528140266 Hartrees. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T NBF= 126 NBsUse= 126 1.00E-04 NBFU= 126 Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00E-08 within 64 cycles. Requested convergence on MAX density matrix=1.00E-06. SCF Done: E(RB+HF-LYP) = -194.109764483 A.U. after 6 cycles Convg = .8615E-08 -V/T = 2.0046 S**2 = .0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 .000023491 .000003746 -.000013471 2 6 -.000028936 .000036972 .000088824 3 6 .000033160 -.000078331 -.000027311 4 6 -.000035431 .000057619 -.000043702 5 6 -.000003453 .000010821 -.000069366 6 1 -.000004964 -.000005980 -.000007381 7 1 -.000002778 -.000002248 -.000002245 8 1 .000012869 -.000008662 .000045066 9 1 -.000002647 -.000010953 .000015183 10 1 .000001012 -.000001924 .000005466 11 1 .000007678 -.000001059 .000008937 ------------------------------------------------------------------- Cartesian Forces: Max .000088824 RMS .000031711 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max .000081493 RMS .000022343 Search for a local minimum. Step number 12 out of a maximum of 46 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 5 6 7 8 9 10 11 12 Trust test= 1.11E+00 RLast= 6.27E-03 DXMaxT set to 1.00E+00 Eigenvalues --- .00224 .02207 .02889 .03150 .04304 Eigenvalues --- .06831 .07295 .10976 .15200 .16006 Eigenvalues --- .16049 .16068 .16533 .17284 .22497 Eigenvalues --- .24368 .25738 .30315 .32389 .32455 Eigenvalues --- .33068 .33664 .35048 .36572 .39823 Eigenvalues --- .55820 .975721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.56549489E-07. Quartic linear search produced a step of .19369. Iteration 1 RMS(Cart)= .00107507 RMS(Int)= .00000082 Iteration 2 RMS(Cart)= .00000085 RMS(Int)= .00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53169 .00000 -.00001 -.00002 -.00003 2.53166 R2 2.04837 .00000 .00001 .00000 .00001 2.04837 R3 2.04601 .00000 .00000 .00000 .00000 2.04601 R4 2.70378 .00002 .00001 .00005 .00006 2.70385 R5 2.85755 -.00004 .00000 -.00014 -.00014 2.85741 R6 2.27626 -.00002 .00000 -.00002 -.00001 2.27625 R7 2.00742 -.00001 .00002 -.00003 -.00002 2.00740 R8 2.06716 .00001 .00002 .00004 .00006 2.06722 R9 2.06208 .00000 .00002 -.00001 .00001 2.06209 R10 2.06724 .00000 -.00001 .00000 -.00001 2.06722 A1 2.10972 .00001 -.00002 .00003 .00001 2.10974 A2 2.12093 .00000 .00002 .00001 .00003 2.12096 A3 2.05253 -.00001 .00000 -.00004 -.00004 2.05249 A4 2.11130 -.00003 .00006 -.00008 -.00002 2.11128 A5 2.14493 .00003 .00003 .00015 .00018 2.14511 A6 2.02696 .00000 -.00009 -.00007 -.00016 2.02679 A7 1.93133 .00001 -.00013 .00000 -.00013 1.93120 A8 1.93566 .00001 .00007 .00004 .00011 1.93577 A9 1.93120 .00001 .00005 .00010 .00015 1.93135 A10 1.89760 -.00001 -.00006 -.00011 -.00017 1.89743 A11 1.86894 -.00001 .00004 -.00008 -.00003 1.86890 A12 1.89738 .00000 .00003 .00004 .00007 1.89745 A13 3.12450 .00008 .00048 .00063 .00112 3.12562 A14 3.14239 .00001 -.00001 .00008 .00007 3.14246 A15 3.09955 -.00006 .00017 -.00016 .00002 3.09956 A16 3.13918 .00005 .00010 .00026 .00036 3.13954 D1 3.14153 .00000 .00016 -.00030 -.00015 3.14139 D2 -.00025 .00000 .00017 .00002 .00020 -.00005 D3 -.00012 .00000 .00007 .00003 .00009 -.00002 D4 3.14129 .00000 .00008 .00036 .00044 3.14172 D5 2.10989 -.00001 .00037 -.00250 -.00212 2.10776 D6 .00244 .00000 .00049 -.00238 -.00189 .00055 D7 -2.10463 -.00001 .00038 -.00253 -.00215 -2.10678 D8 -1.03189 -.00001 .00039 -.00219 -.00180 -1.03369 D9 -3.13933 .00000 .00051 -.00207 -.00157 -3.14090 D10 1.03678 -.00001 .00039 -.00222 -.00183 1.03496 Item Value Threshold Converged? Maximum Force .000081 .000450 YES RMS Force .000022 .000300 YES Maximum Displacement .003498 .001800 NO RMS Displacement .001075 .001200 YES Predicted change in Energy=-9.019884E-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.574729 -.326124 -.470887 2 6 0 -.413827 -.059805 .142440 3 6 0 .797565 .084798 -.605121 4 6 0 1.842167 .213680 -1.190880 5 6 0 -.295316 .105113 1.640814 6 1 0 -2.491577 -.435573 .096883 7 1 0 -1.633886 -.439951 -1.545965 8 1 0 2.755188 .325523 -1.722201 9 1 0 .402883 -.627812 2.055560 10 1 0 -1.265083 -.022374 2.124585 11 1 0 .093805 1.096569 1.890369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C .000000 2 C 1.339698 .000000 3 C 2.411359 1.430814 .000000 4 C 3.533406 2.634777 1.204541 .000000 5 C 2.506421 1.512074 2.497804 3.549523 .000000 6 H 1.083952 2.111948 3.403241 4.567407 2.738545 7 H 1.082704 2.117491 2.659418 3.554753 3.499204 8 H 4.553967 3.697029 2.266739 1.062270 4.545770 9 H 3.222561 2.156310 2.782590 3.649523 1.093926 10 H 2.631468 2.157530 3.423054 4.550059 1.091209 11 H 3.222359 2.156420 2.783241 3.651077 1.093927 6 7 8 9 10 6 H .000000 7 H 1.853268 .000000 8 H 5.605077 4.458810 .000000 9 H 3.500182 4.141823 4.551226 .000000 10 H 2.405535 3.712590 5.575068 1.775791 .000000 11 H 3.499751 4.141763 4.552816 1.759632 1.775800 11 11 H .000000 Stoichiometry C5H6 Framework group C1[X(C5H6)] Deg. of freedom 27 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 -1.046551 1.308535 -.000100 2 6 0 -.424472 .122024 .000205 3 6 0 1.003970 .039670 .000647 4 6 0 2.202539 -.080126 -.000417 5 6 0 -1.167362 -1.194973 -.000085 6 1 0 -2.128801 1.369255 -.000624 7 1 0 -.491998 2.238438 -.000002 8 1 0 3.261093 -.168904 -.000311 9 1 0 -.900435 -1.788260 -.879537 10 1 0 -2.246542 -1.033396 -.001124 11 1 0 -.902060 -1.787911 .880094 --------------------------------------------------------------------- Rotational constants (GHZ): 9.3638577 4.0230011 2.8637739 Isotopes: C-12,C-12,C-12,C-12,C-12,H-1,H-1,H-1,H-1,H-1,H-1 Standard basis: 6-311G(d,p) (5D, 7F) There are 126 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 126 basis functions 208 primitive gaussians 18 alpha electrons 18 beta electrons nuclear repulsion energy 142.9540344949 Hartrees. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T NBF= 126 NBsUse= 126 1.00E-04 NBFU= 126 Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00E-08 within 64 cycles. Requested convergence on MAX density matrix=1.00E-06. SCF Done: E(RB+HF-LYP) = -194.109764588 A.U. after 7 cycles Convg = .3068E-08 -V/T = 2.0046 S**2 = .0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 .000003166 -.000005345 -.000006187 2 6 .000008827 .000029191 .000037468 3 6 .000007838 -.000071194 -.000031174 4 6 -.000008987 .000056526 -.000002387 5 6 -.000004023 -.000010134 -.000018280 6 1 -.000004437 .000000091 -.000005935 7 1 .000000807 .000005274 -.000001031 8 1 .000002687 -.000010859 .000015073 9 1 -.000002383 .000002895 .000010855 10 1 -.000002985 .000002894 -.000001697 11 1 -.000000511 .000000661 .000003296 ------------------------------------------------------------------- Cartesian Forces: Max .000071194 RMS .000019731 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max .000044345 RMS .000012439 Search for a local minimum. Step number 13 out of a maximum of 46 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 5 6 7 8 9 10 11 12 13 Trust test= 1.17E+00 RLast= 4.85E-03 DXMaxT set to 1.00E+00 Eigenvalues --- .00224 .02218 .02895 .03334 .04146 Eigenvalues --- .06877 .07304 .10004 .14273 .16006 Eigenvalues --- .16051 .16287 .16539 .17480 .20173 Eigenvalues --- .23761 .26065 .31054 .32391 .32463 Eigenvalues --- .33071 .33672 .35099 .36441 .39799 Eigenvalues --- .55906 .974831000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-7.55281904E-08. Quartic linear search produced a step of .72183. Iteration 1 RMS(Cart)= .00155198 RMS(Int)= .00000182 Iteration 2 RMS(Cart)= .00000189 RMS(Int)= .00000001 Iteration 3 RMS(Cart)= .00000000 RMS(Int)= .00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53166 .00001 -.00002 .00002 .00001 2.53167 R2 2.04837 .00000 .00000 .00001 .00001 2.04838 R3 2.04601 .00000 .00000 -.00001 -.00001 2.04601 R4 2.70385 .00001 .00005 .00001 .00005 2.70390 R5 2.85741 -.00001 -.00010 .00002 -.00008 2.85732 R6 2.27625 -.00001 -.00001 .00000 -.00001 2.27625 R7 2.00740 -.00001 -.00001 .00000 -.00001 2.00739 R8 2.06722 .00000 .00004 -.00001 .00004 2.06726 R9 2.06209 .00000 .00001 .00000 .00001 2.06209 R10 2.06722 .00000 -.00001 -.00001 -.00002 2.06720 A1 2.10974 .00001 .00001 .00004 .00005 2.10979 A2 2.12096 .00000 .00002 -.00004 -.00001 2.12095 A3 2.05249 .00000 -.00003 -.00001 -.00004 2.05245 A4 2.11128 -.00002 -.00002 -.00007 -.00009 2.11119 A5 2.14511 .00000 .00013 -.00007 .00006 2.14518 A6 2.02679 .00002 -.00012 .00014 .00003 2.02682 A7 1.93120 .00002 -.00009 .00015 .00005 1.93125 A8 1.93577 .00000 .00008 -.00006 .00002 1.93578 A9 1.93135 .00000 .00011 -.00005 .00006 1.93141 A10 1.89743 .00000 -.00012 .00004 -.00008 1.89735 A11 1.86890 -.00001 -.00002 -.00004 -.00007 1.86884 A12 1.89745 .00000 .00005 -.00004 .00001 1.89746 A13 3.12562 .00002 .00081 -.00039 .00041 3.12603 A14 3.14246 .00002 .00005 .00013 .00018 3.14264 A15 3.09956 -.00004 .00001 -.00022 -.00021 3.09935 A16 3.13954 .00004 .00026 .00008 .00034 3.13988 D1 3.14139 .00000 -.00010 .00028 .00018 3.14157 D2 -.00005 .00000 .00014 .00012 .00026 .00021 D3 -.00002 .00000 .00007 -.00007 .00000 -.00002 D4 -3.14146 -.00001 .00032 -.00023 .00008 -3.14138 D5 2.10776 .00000 -.00153 -.00145 -.00298 2.10478 D6 .00055 .00000 -.00137 -.00156 -.00293 -.00238 D7 -2.10678 .00000 -.00155 -.00144 -.00299 -2.10977 D8 -1.03369 .00000 -.00130 -.00160 -.00290 -1.03659 D9 -3.14090 -.00001 -.00113 -.00172 -.00284 -3.14374 D10 1.03496 .00000 -.00132 -.00159 -.00291 1.03205 Item Value Threshold Converged? Maximum Force .000044 .000450 YES RMS Force .000012 .000300 YES Maximum Displacement .005040 .001800 NO RMS Displacement .001552 .001200 NO Predicted change in Energy=-7.570642E-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.574609 -.326777 -.470749 2 6 0 -.413777 -.059974 .142507 3 6 0 .797502 .084910 -.605235 4 6 0 1.842067 .214310 -1.190940 5 6 0 -.295165 .105108 1.640811 6 1 0 -2.491464 -.436301 .097005 7 1 0 -1.633745 -.440776 -1.545806 8 1 0 2.755284 .326470 -1.721844 9 1 0 .401053 -.629480 2.055999 10 1 0 -1.265348 -.019772 2.124436 11 1 0 .096465 1.095606 1.890199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C .000000 2 C 1.339701 .000000 3 C 2.411324 1.430841 .000000 4 C 3.533430 2.634794 1.204537 .000000 5 C 2.506429 1.512031 2.497809 3.549437 .000000 6 H 1.083957 2.111984 3.403249 4.567449 2.738647 7 H 1.082701 2.117482 2.659320 3.554762 3.499187 8 H 4.554112 3.697037 2.266732 1.062263 4.545513 9 H 3.221696 2.156324 2.783826 3.651180 1.093947 10 H 2.631517 2.157507 3.423071 4.550005 1.091212 11 H 3.223311 2.156418 2.782112 3.649277 1.093917 6 7 8 9 10 6 H .000000 7 H 1.853249 .000000 8 H 5.605211 4.459061 .000000 9 H 3.498803 4.141136 4.552838 .000000 10 H 2.405688 3.712632 5.574875 1.775758 .000000 11 H 3.501379 4.142490 4.550576 1.759597 1.775801 11 11 H .000000 Stoichiometry C5H6 Framework group C1[X(C5H6)] Deg. of freedom 27 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 1.046658 1.308481 .000113 2 6 0 .424512 .122002 -.000212 3 6 0 -1.003968 .039854 -.000561 4 6 0 -2.202526 -.080017 .000346 5 6 0 1.167223 -1.195047 .000067 6 1 0 2.128914 1.369196 .000403 7 1 0 .492146 2.238404 .000100 8 1 0 -3.261033 -.169265 .000311 9 1 0 .902534 -1.787076 .881067 10 1 0 2.246427 -1.033619 -.001868 11 1 0 .899609 -1.789277 -.878527 --------------------------------------------------------------------- Rotational constants (GHZ): 9.3636506 4.0230806 2.8637928 Isotopes: C-12,C-12,C-12,C-12,C-12,H-1,H-1,H-1,H-1,H-1,H-1 Standard basis: 6-311G(d,p) (5D, 7F) There are 126 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 126 basis functions 208 primitive gaussians 18 alpha electrons 18 beta electrons nuclear repulsion energy 142.9542053950 Hartrees. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T NBF= 126 NBsUse= 126 1.00E-04 NBFU= 126 Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00E-08 within 64 cycles. Requested convergence on MAX density matrix=1.00E-06. SCF Done: E(RB+HF-LYP) = -194.109764576 A.U. after 13 cycles Convg = .4812E-08 -V/T = 2.0046 S**2 = .0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -.000007001 .000008807 .000001058 2 6 .000014893 .000024978 -.000008279 3 6 .000000497 -.000071621 -.000003776 4 6 .000000539 .000049476 .000009572 5 6 -.000002024 -.000007541 .000010396 6 1 .000000468 -.000001837 -.000003473 7 1 .000002607 .000001385 -.000002689 8 1 .000000049 -.000009355 .000000264 9 1 .000000674 .000005360 .000000492 10 1 -.000002433 -.000003749 -.000003816 11 1 -.000008269 .000004098 .000000250 ------------------------------------------------------------------- Cartesian Forces: Max .000071621 RMS .000016663 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max .000039773 RMS .000008542 Search for a local minimum. Step number 14 out of a maximum of 46 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 5 6 7 8 9 10 11 12 14 13 Trust test=-1.58E-01 RLast= 7.20E-03 DXMaxT set to 5.00E-01 Eigenvalues --- .00223 .02211 .02927 .03358 .04342 Eigenvalues --- .06906 .07302 .09539 .13499 .16006 Eigenvalues --- .16053 .16331 .16545 .17216 .19180 Eigenvalues --- .23839 .25636 .30915 .32378 .32463 Eigenvalues --- .33079 .33674 .35158 .36308 .39874 Eigenvalues --- .55938 .974001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.77557671E-08. Quartic linear search produced a step of -.59698. Iteration 1 RMS(Cart)= .00113745 RMS(Int)= .00000099 Iteration 2 RMS(Cart)= .00000102 RMS(Int)= .00000000 Iteration 3 RMS(Cart)= .00000000 RMS(Int)= .00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53167 .00000 .00000 .00001 .00001 2.53168 R2 2.04838 .00000 -.00001 .00001 .00000 2.04839 R3 2.04601 .00000 .00000 .00000 .00000 2.04601 R4 2.70390 -.00001 -.00003 .00002 -.00001 2.70389 R5 2.85732 .00001 .00005 -.00004 .00001 2.85733 R6 2.27625 .00000 .00000 .00000 .00000 2.27625 R7 2.00739 .00000 .00001 -.00001 .00000 2.00739 R8 2.06726 .00000 -.00002 .00001 -.00001 2.06725 R9 2.06209 .00000 .00000 .00001 .00001 2.06210 R10 2.06720 .00000 .00001 .00001 .00002 2.06722 A1 2.10979 .00000 -.00003 .00004 .00001 2.10980 A2 2.12095 .00000 .00001 -.00001 .00000 2.12095 A3 2.05245 .00000 .00002 -.00003 -.00001 2.05244 A4 2.11119 .00000 .00005 -.00007 -.00001 2.11118 A5 2.14518 -.00001 -.00004 .00002 -.00002 2.14515 A6 2.02682 .00001 -.00002 .00005 .00003 2.02686 A7 1.93125 .00000 -.00003 .00007 .00004 1.93128 A8 1.93578 .00000 -.00001 .00000 -.00001 1.93577 A9 1.93141 .00000 -.00004 .00001 -.00002 1.93139 A10 1.89735 .00000 .00005 -.00004 .00001 1.89736 A11 1.86884 .00000 .00004 -.00001 .00003 1.86886 A12 1.89746 .00000 -.00001 -.00003 -.00003 1.89742 A13 3.12603 -.00001 -.00025 .00013 -.00012 3.12591 A14 3.14264 .00002 -.00011 .00015 .00004 3.14268 A15 3.09935 -.00001 .00012 -.00024 -.00011 3.09924 A16 3.13988 .00004 -.00020 .00021 .00001 3.13988 D1 3.14157 .00000 -.00011 .00011 .00000 3.14157 D2 .00021 .00000 -.00016 -.00005 -.00021 .00000 D3 -.00002 .00000 .00000 .00001 .00001 -.00001 D4 -3.14138 .00000 -.00005 -.00015 -.00020 -3.14158 D5 2.10478 .00001 .00178 .00051 .00230 2.10708 D6 -.00238 .00000 .00175 .00052 .00227 -.00011 D7 -2.10977 .00001 .00179 .00055 .00234 -2.10744 D8 -1.03659 .00000 .00173 .00036 .00209 -1.03449 D9 3.13944 .00000 .00170 .00037 .00207 3.14151 D10 1.03205 .00001 .00174 .00040 .00213 1.03418 Item Value Threshold Converged? Maximum Force .000040 .000450 YES RMS Force .000009 .000300 YES Maximum Displacement .003680 .001800 NO RMS Displacement .001137 .001200 YES Predicted change in Energy=-3.863941E-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.574638 -.326415 -.470731 2 6 0 -.413710 -.060049 .142545 3 6 0 .797582 .084602 -.605211 4 6 0 1.842226 .213829 -1.190813 5 6 0 -.295100 .105014 1.640857 6 1 0 -2.491521 -.435763 .097016 7 1 0 -1.633828 -.440234 -1.545806 8 1 0 2.755454 .325793 -1.721738 9 1 0 .402581 -.628307 2.055814 10 1 0 -1.264957 -.021753 2.124652 11 1 0 .094677 1.096238 1.890302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C .000000 2 C 1.339706 .000000 3 C 2.411317 1.430836 .000000 4 C 3.533461 2.634787 1.204538 .000000 5 C 2.506422 1.512036 2.497837 3.549417 .000000 6 H 1.083959 2.111997 3.403248 4.567476 2.738640 7 H 1.082703 2.117488 2.659309 3.554824 3.499187 8 H 4.554129 3.697030 2.266731 1.062263 4.545511 9 H 3.222415 2.156350 2.783040 3.649980 1.093941 10 H 2.631488 2.157506 3.423087 4.549988 1.091215 11 H 3.222581 2.156412 2.782996 3.650458 1.093926 6 7 8 9 10 6 H .000000 7 H 1.853246 .000000 8 H 5.605228 4.459097 .000000 9 H 3.499969 4.141738 4.551507 .000000 10 H 2.405654 3.712607 5.574873 1.775761 .000000 11 H 3.500189 4.141898 4.551940 1.759617 1.775789 11 11 H .000000 Stoichiometry C5H6 Framework group C1[X(C5H6)] Deg. of freedom 27 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 1.046691 1.308461 .000093 2 6 0 .424502 .121999 -.000128 3 6 0 -1.003977 .039916 -.000528 4 6 0 -2.202527 -.080036 .000326 5 6 0 1.167202 -1.195062 .000057 6 1 0 2.128950 1.369152 .000418 7 1 0 .492209 2.238405 -.000032 8 1 0 -3.261039 -.169223 .000270 9 1 0 .900900 -1.788096 .879886 10 1 0 2.246410 -1.033633 .000275 11 1 0 .901223 -1.788275 -.879731 --------------------------------------------------------------------- Rotational constants (GHZ): 9.3636680 4.0230618 2.8637860 Isotopes: C-12,C-12,C-12,C-12,C-12,H-1,H-1,H-1,H-1,H-1,H-1 Standard basis: 6-311G(d,p) (5D, 7F) There are 126 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 126 basis functions 208 primitive gaussians 18 alpha electrons 18 beta electrons nuclear repulsion energy 142.9540260094 Hartrees. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T NBF= 126 NBsUse= 126 1.00E-04 NBFU= 126 Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00E-08 within 64 cycles. Requested convergence on MAX density matrix=1.00E-06. SCF Done: E(RB+HF-LYP) = -194.109764615 A.U. after 6 cycles Convg = .4092E-08 -V/T = 2.0046 S**2 = .0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -.000003798 .000002098 .000001089 2 6 .000002290 .000028451 -.000010474 3 6 .000006659 -.000063003 .000003799 4 6 -.000003263 .000046306 .000004158 5 6 -.000001729 -.000013916 .000009968 6 1 .000002085 -.000002250 -.000003126 7 1 .000003112 .000001465 -.000001326 8 1 .000001364 -.000008524 .000001828 9 1 -.000002686 .000005785 .000000504 10 1 -.000002033 .000001992 -.000005881 11 1 -.000002001 .000001595 -.000000540 ------------------------------------------------------------------- Cartesian Forces: Max .000063003 RMS .000015218 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max .000038314 RMS .000007438 Search for a local minimum. Step number 15 out of a maximum of 46 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 5 6 7 8 9 10 11 12 14 13 15 Trust test= 7.15E-01 RLast= 1.91E-03 DXMaxT set to 5.00E-01 Eigenvalues --- .00218 .02207 .02954 .03389 .03962 Eigenvalues --- .06498 .07116 .07354 .12219 .15952 Eigenvalues --- .16012 .16072 .16550 .17284 .18602 Eigenvalues --- .24603 .24827 .30366 .32380 .32484 Eigenvalues --- .33108 .33700 .35279 .36417 .40054 Eigenvalues --- .56006 .974171000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.42214565E-07. Quartic linear search produced a step of 1.83635. Iteration 1 RMS(Cart)= .00269481 RMS(Int)= .00000554 Iteration 2 RMS(Cart)= .00000574 RMS(Int)= .00000000 Iteration 3 RMS(Cart)= .00000000 RMS(Int)= .00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53168 .00000 .00003 -.00002 .00000 2.53168 R2 2.04839 .00000 .00002 -.00003 .00000 2.04838 R3 2.04601 .00000 .00000 .00000 .00000 2.04601 R4 2.70389 .00000 .00008 -.00007 .00001 2.70389 R5 2.85733 .00000 -.00013 .00011 -.00002 2.85731 R6 2.27625 .00000 -.00001 .00000 -.00001 2.27624 R7 2.00739 .00000 -.00003 .00002 -.00001 2.00737 R8 2.06725 .00000 .00005 -.00002 .00003 2.06727 R9 2.06210 .00000 .00002 -.00003 -.00001 2.06209 R10 2.06722 .00000 .00000 -.00002 -.00002 2.06720 A1 2.10980 .00000 .00011 -.00008 .00004 2.10983 A2 2.12095 .00000 -.00003 .00000 -.00003 2.12092 A3 2.05244 .00000 -.00009 .00008 -.00001 2.05243 A4 2.11118 .00000 -.00019 .00016 -.00003 2.11115 A5 2.14515 -.00001 .00008 -.00008 -.00001 2.14514 A6 2.02686 .00001 .00011 -.00007 .00004 2.02689 A7 1.93128 .00001 .00016 -.00012 .00004 1.93132 A8 1.93577 -.00001 .00001 -.00006 -.00005 1.93572 A9 1.93139 .00000 .00007 -.00002 .00005 1.93143 A10 1.89736 .00000 -.00013 .00010 -.00003 1.89733 A11 1.86886 .00000 -.00007 .00003 -.00004 1.86882 A12 1.89742 .00000 -.00004 .00008 .00003 1.89746 A13 3.12591 .00000 .00053 -.00021 .00033 3.12624 A14 3.14268 .00002 .00040 .00000 .00040 3.14308 A15 3.09924 .00000 -.00059 .00044 -.00015 3.09909 A16 3.13988 .00004 .00064 .00006 .00070 3.14059 D1 3.14157 .00000 .00033 -.00025 .00008 3.14165 D2 .00000 .00000 .00010 .00020 .00031 .00031 D3 -.00001 .00000 .00002 .00002 .00003 .00002 D4 -3.14158 .00000 -.00021 .00047 .00026 -3.14132 D5 2.10708 .00000 -.00126 -.00394 -.00520 2.10188 D6 -.00011 .00000 -.00121 -.00394 -.00515 -.00526 D7 -2.10744 .00000 -.00121 -.00399 -.00519 -2.11263 D8 -1.03449 .00000 -.00148 -.00350 -.00499 -1.03948 D9 3.14151 .00000 -.00143 -.00351 -.00494 3.13657 D10 1.03418 .00000 -.00143 -.00356 -.00498 1.02920 Item Value Threshold Converged? Maximum Force .000038 .000450 YES RMS Force .000007 .000300 YES Maximum Displacement .008773 .001800 NO RMS Displacement .002695 .001200 NO Predicted change in Energy=-1.855018E-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.574538 -.327296 -.470614 2 6 0 -.413724 -.060111 .142525 3 6 0 .797428 .084990 -.605376 4 6 0 1.841949 .215121 -1.190993 5 6 0 -.295091 .105166 1.640799 6 1 0 -2.491362 -.436920 .097171 7 1 0 -1.633688 -.441482 -1.545651 8 1 0 2.755272 .327529 -1.721649 9 1 0 .399090 -.631068 2.056503 10 1 0 -1.265750 -.017051 2.124146 11 1 0 .099007 1.094730 1.889986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C .000000 2 C 1.339707 .000000 3 C 2.411300 1.430839 .000000 4 C 3.533490 2.634784 1.204535 .000000 5 C 2.506407 1.512024 2.497861 3.549377 .000000 6 H 1.083957 2.112018 3.403249 4.567506 2.738659 7 H 1.082702 2.117474 2.659252 3.554851 3.499162 8 H 4.554244 3.697019 2.266725 1.062257 4.545351 9 H 3.220839 2.156379 2.785141 3.652958 1.093955 10 H 2.631422 2.157458 3.423070 4.549928 1.091211 11 H 3.224181 2.156426 2.781042 3.647463 1.093913 6 7 8 9 10 6 H .000000 7 H 1.853238 .000000 8 H 5.605324 4.459297 .000000 9 H 3.497340 4.140489 4.554660 .000000 10 H 2.405627 3.712537 5.574719 1.775750 .000000 11 H 3.502877 4.143161 4.548434 1.759590 1.775796 11 11 H .000000 Stoichiometry C5H6 Framework group C1[X(C5H6)] Deg. of freedom 27 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 1.046777 1.308409 .000087 2 6 0 .424506 .121988 -.000168 3 6 0 -1.003985 .040046 -.000354 4 6 0 -2.202527 -.079963 .000196 5 6 0 1.167121 -1.195107 .000037 6 1 0 2.129035 1.369064 .000170 7 1 0 .492334 2.238375 .000182 8 1 0 -3.261005 -.169481 .000273 9 1 0 .904763 -1.785922 .882557 10 1 0 2.246317 -1.033697 -.004954 11 1 0 .897202 -1.790570 -.877011 --------------------------------------------------------------------- Rotational constants (GHZ): 9.3636939 4.0230749 2.8637935 Isotopes: C-12,C-12,C-12,C-12,C-12,H-1,H-1,H-1,H-1,H-1,H-1 Standard basis: 6-311G(d,p) (5D, 7F) There are 126 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 126 basis functions 208 primitive gaussians 18 alpha electrons 18 beta electrons nuclear repulsion energy 142.9542289395 Hartrees. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T NBF= 126 NBsUse= 126 1.00E-04 NBFU= 126 Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00E-08 within 64 cycles. Requested convergence on MAX density matrix=1.00E-06. SCF Done: E(RB+HF-LYP) = -194.109764452 A.U. after 6 cycles Convg = .4157E-08 -V/T = 2.0046 S**2 = .0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -.000005323 .000013792 -.000001880 2 6 .000000131 .000019264 -.000025018 3 6 .000005509 -.000055788 .000018213 4 6 .000006091 .000028980 .000013383 5 6 -.000001874 .000004976 .000014811 6 1 .000001599 .000000735 -.000000823 7 1 .000002509 -.000001735 -.000002142 8 1 -.000000545 -.000003996 -.000009096 9 1 .000006927 .000004718 -.000006180 10 1 -.000000515 -.000013077 -.000000046 11 1 -.000014509 .000002132 -.000001223 ------------------------------------------------------------------- Cartesian Forces: Max .000055788 RMS .000014153 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max .000026980 RMS .000009044 Search for a local minimum. Step number 16 out of a maximum of 46 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 5 6 7 8 9 10 11 12 14 13 16 15 Trust test=-8.77E-01 RLast= 1.25E-02 DXMaxT set to 2.50E-01 Eigenvalues --- .00217 .02212 .02892 .03407 .03935 Eigenvalues --- .06095 .06943 .07349 .11670 .15274 Eigenvalues --- .16008 .16067 .16560 .17435 .18565 Eigenvalues --- .23205 .25290 .30390 .32378 .32485 Eigenvalues --- .33105 .33712 .35240 .36574 .40027 Eigenvalues --- .56023 .974951000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.60253265E-08. Quartic linear search produced a step of -.94818. Iteration 1 RMS(Cart)= .00265585 RMS(Int)= .00000538 Iteration 2 RMS(Cart)= .00000557 RMS(Int)= .00000000 Iteration 3 RMS(Cart)= .00000000 RMS(Int)= .00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53168 .00000 .00000 .00001 .00000 2.53168 R2 2.04838 .00000 .00000 .00000 .00000 2.04838 R3 2.04601 .00000 .00000 .00000 .00000 2.04601 R4 2.70389 -.00001 -.00001 .00000 -.00001 2.70388 R5 2.85731 .00001 .00002 .00000 .00002 2.85733 R6 2.27624 .00000 .00001 -.00001 .00000 2.27624 R7 2.00737 .00000 .00001 -.00001 .00000 2.00737 R8 2.06727 .00000 -.00002 -.00002 -.00004 2.06723 R9 2.06209 .00000 .00001 -.00001 .00000 2.06209 R10 2.06720 .00000 .00002 .00001 .00004 2.06723 A1 2.10983 .00000 -.00003 .00003 .00000 2.10983 A2 2.12092 .00000 .00002 -.00002 .00000 2.12093 A3 2.05243 .00000 .00001 -.00001 .00000 2.05243 A4 2.11115 .00001 .00003 -.00003 -.00001 2.11114 A5 2.14514 .00000 .00001 -.00003 -.00002 2.14512 A6 2.02689 .00000 -.00004 .00006 .00003 2.02692 A7 1.93132 -.00001 -.00004 .00012 .00008 1.93141 A8 1.93572 .00000 .00005 -.00006 -.00001 1.93571 A9 1.93143 .00000 -.00005 -.00004 -.00009 1.93135 A10 1.89733 .00000 .00003 .00003 .00006 1.89739 A11 1.86882 .00000 .00004 -.00002 .00002 1.86884 A12 1.89746 .00000 -.00003 -.00003 -.00006 1.89739 A13 3.12624 -.00002 -.00031 .00017 -.00014 3.12610 A14 3.14308 .00001 -.00038 .00029 -.00009 3.14299 A15 3.09909 .00002 .00014 -.00009 .00005 3.09915 A16 3.14059 .00003 -.00067 .00048 -.00019 3.14040 D1 -3.14153 .00000 -.00008 -.00005 -.00013 -3.14166 D2 .00031 .00000 -.00029 -.00015 -.00044 -.00013 D3 .00002 .00000 -.00003 -.00004 -.00007 -.00005 D4 -3.14132 .00000 -.00024 -.00014 -.00039 -3.14171 D5 2.10188 .00001 .00493 .00035 .00528 2.10716 D6 -.00526 .00001 .00489 .00026 .00515 -.00011 D7 -2.11263 .00001 .00493 .00037 .00530 -2.10734 D8 -1.03948 .00001 .00473 .00025 .00498 -1.03450 D9 3.13657 .00001 .00469 .00016 .00485 3.14142 D10 1.02920 .00001 .00472 .00027 .00500 1.03419 Item Value Threshold Converged? Maximum Force .000027 .000450 YES RMS Force .000009 .000300 YES Maximum Displacement .008604 .001800 NO RMS Displacement .002656 .001200 NO Predicted change in Energy=-1.747838E-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.574626 -.326439 -.470666 2 6 0 -.413656 -.060179 .142582 3 6 0 .797598 .084386 -.605249 4 6 0 1.842203 .213913 -1.190849 5 6 0 -.295053 .104947 1.640887 6 1 0 -2.491510 -.435771 .097079 7 1 0 -1.633839 -.440190 -1.545747 8 1 0 2.755518 .325863 -1.721616 9 1 0 .402568 -.628328 2.056004 10 1 0 -1.264959 -.021686 2.124611 11 1 0 .094743 1.096190 1.890252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C .000000 2 C 1.339709 .000000 3 C 2.411294 1.430834 .000000 4 C 3.533464 2.634780 1.204535 .000000 5 C 2.506404 1.512036 2.497887 3.549433 .000000 6 H 1.083958 2.112018 3.403242 4.567485 2.738639 7 H 1.082702 2.117477 2.659248 3.554809 3.499165 8 H 4.554176 3.697016 2.266724 1.062257 4.545461 9 H 3.222499 2.156432 2.783213 3.650202 1.093933 10 H 2.631394 2.157461 3.423087 4.549972 1.091211 11 H 3.222515 2.156388 2.783034 3.650372 1.093931 6 7 8 9 10 6 H .000000 7 H 1.853239 .000000 8 H 5.605269 4.459172 .000000 9 H 3.500022 4.141854 4.551622 .000000 10 H 2.405573 3.712512 5.574808 1.775772 .000000 11 H 3.500154 4.141805 4.551782 1.759599 1.775770 11 11 H .000000 Stoichiometry C5H6 Framework group C1[X(C5H6)] Deg. of freedom 27 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 1.046696 1.308444 .000062 2 6 0 .424490 .121987 -.000054 3 6 0 -1.003992 .039974 -.000359 4 6 0 -2.202534 -.080034 .000214 5 6 0 1.167212 -1.195061 .000037 6 1 0 2.128952 1.369155 .000352 7 1 0 .492205 2.238381 -.000113 8 1 0 -3.261024 -.169417 .000219 9 1 0 .901073 -1.788217 .879824 10 1 0 2.246404 -1.033549 .000093 11 1 0 .901165 -1.788217 -.879775 --------------------------------------------------------------------- Rotational constants (GHZ): 9.3637659 4.0230297 2.8637778 Isotopes: C-12,C-12,C-12,C-12,C-12,H-1,H-1,H-1,H-1,H-1,H-1 Standard basis: 6-311G(d,p) (5D, 7F) There are 126 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 126 basis functions 208 primitive gaussians 18 alpha electrons 18 beta electrons nuclear repulsion energy 142.9540226596 Hartrees. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T NBF= 126 NBsUse= 126 1.00E-04 NBFU= 126 Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00E-08 within 64 cycles. Requested convergence on MAX density matrix=1.00E-06. SCF Done: E(RB+HF-LYP) = -194.109764636 A.U. after 6 cycles Convg = .6543E-08 -V/T = 2.0046 S**2 = .0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -.000001249 -.000000296 -.000000076 2 6 -.000004911 .000019046 -.000017055 3 6 .000004612 -.000042319 .000015481 4 6 .000003038 .000031215 .000009031 5 6 -.000002234 .000000173 .000008214 6 1 .000001888 .000001104 -.000001374 7 1 .000002583 -.000001529 -.000002214 8 1 .000002035 -.000004837 -.000005496 9 1 -.000001237 -.000001094 -.000004463 10 1 -.000002150 -.000001131 -.000001205 11 1 -.000002374 -.000000331 -.000000843 ------------------------------------------------------------------- Cartesian Forces: Max .000042319 RMS .000010987 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max .000027140 RMS .000006498 Search for a local minimum. Step number 17 out of a maximum of 46 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 5 6 7 8 9 10 11 12 14 13 16 17 Trust test= 1.19E-01 RLast= 7.10E-04 DXMaxT set to 1.25E-01 Eigenvalues --- .00216 .02218 .02870 .03178 .03538 Eigenvalues --- .05163 .06895 .07331 .11662 .14819 Eigenvalues --- .16011 .16079 .16571 .17676 .18586 Eigenvalues --- .21668 .25746 .30803 .32368 .32477 Eigenvalues --- .33096 .33720 .35207 .36645 .39984 Eigenvalues --- .56027 .975371000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda= 0.00000000E+00. Quartic linear search produced a step of .28926. Iteration 1 RMS(Cart)= .00004643 RMS(Int)= .00000000 Iteration 2 RMS(Cart)= .00000001 RMS(Int)= .00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53168 .00000 .00000 .00000 .00000 2.53168 R2 2.04838 .00000 .00000 .00000 .00000 2.04838 R3 2.04601 .00000 .00000 .00000 .00000 2.04601 R4 2.70388 .00000 .00000 -.00001 -.00001 2.70387 R5 2.85733 .00000 .00000 .00002 .00002 2.85735 R6 2.27624 .00000 .00000 .00000 .00000 2.27624 R7 2.00737 .00000 .00000 .00001 .00000 2.00738 R8 2.06723 .00000 .00000 .00000 -.00001 2.06722 R9 2.06209 .00000 .00000 .00000 .00000 2.06209 R10 2.06723 .00000 .00000 .00000 .00000 2.06723 A1 2.10983 .00000 .00001 -.00002 -.00001 2.10982 A2 2.12093 .00000 -.00001 .00001 .00000 2.12093 A3 2.05243 .00000 .00000 .00001 .00001 2.05244 A4 2.11114 .00001 -.00001 .00004 .00002 2.11117 A5 2.14512 .00000 -.00001 -.00001 -.00002 2.14511 A6 2.02692 -.00001 .00002 -.00003 -.00001 2.02691 A7 1.93141 -.00001 .00004 -.00005 -.00001 1.93139 A8 1.93571 .00000 -.00002 .00001 -.00001 1.93571 A9 1.93135 .00000 -.00001 .00000 -.00001 1.93134 A10 1.89739 .00000 .00001 .00001 .00002 1.89741 A11 1.86884 .00000 -.00001 .00001 .00000 1.86884 A12 1.89739 .00000 -.00001 .00002 .00001 1.89740 A13 3.12610 -.00002 .00005 -.00009 -.00004 3.12606 A14 3.14299 .00001 .00009 .00006 .00016 3.14315 A15 3.09915 .00001 -.00003 .00003 .00000 3.09915 A16 3.14040 .00003 .00015 .00012 .00027 3.14067 D1 3.14153 .00000 -.00001 .00003 .00002 3.14154 D2 -.00013 .00000 -.00004 .00011 .00007 -.00006 D3 -.00005 .00000 -.00001 .00001 .00000 -.00005 D4 3.14148 .00000 -.00004 .00010 .00006 3.14154 D5 2.10716 .00000 .00002 .00001 .00004 2.10719 D6 -.00011 .00000 .00000 .00003 .00003 -.00008 D7 -2.10734 .00000 .00003 .00000 .00003 -2.10731 D8 -1.03450 .00000 .00000 .00010 .00009 -1.03441 D9 3.14142 .00000 -.00003 .00011 .00008 3.14150 D10 1.03419 .00000 .00000 .00008 .00009 1.03428 Item Value Threshold Converged? Maximum Force .000027 .000450 YES RMS Force .000006 .000300 YES Maximum Displacement .000154 .001800 YES RMS Displacement .000046 .001200 YES Predicted change in Energy=-4.914641E-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ------------------------ ------------------------- ! Name Definition Value Derivative Info. ! ----------------------------------------------------------------------------- ! R1 R(1,2) 1.3397 -DE/DX = 0. ! ! R2 R(1,6) 1.084 -DE/DX = 0. ! ! R3 R(1,7) 1.0827 -DE/DX = 0. ! ! R4 R(2,3) 1.4308 -DE/DX = 0. ! ! R5 R(2,5) 1.512 -DE/DX = 0. ! ! R6 R(3,4) 1.2045 -DE/DX = 0. ! ! R7 R(4,8) 1.0623 -DE/DX = 0. ! ! R8 R(5,9) 1.0939 -DE/DX = 0. ! ! R9 R(5,10) 1.0912 -DE/DX = 0. ! ! R10 R(5,11) 1.0939 -DE/DX = 0. ! ! A1 A(2,1,6) 120.8843 -DE/DX = 0. ! ! A2 A(2,1,7) 121.5202 -DE/DX = 0. ! ! A3 A(6,1,7) 117.5955 -DE/DX = 0. ! ! A4 A(1,2,3) 120.9595 -DE/DX = 0. ! ! A5 A(1,2,5) 122.9065 -DE/DX = 0. ! ! A6 A(3,2,5) 116.134 -DE/DX = 0. ! ! A7 A(2,5,9) 110.6614 -DE/DX = 0. ! ! A8 A(2,5,10) 110.9082 -DE/DX = 0. ! ! A9 A(2,5,11) 110.658 -DE/DX = 0. ! ! A10 A(9,5,10) 108.7126 -DE/DX = 0. ! ! A11 A(9,5,11) 107.0766 -DE/DX = 0. ! ! A12 A(10,5,11) 108.7125 -DE/DX = 0. ! ! A13 L(3,4,8,-2,-1) 179.1121 -DE/DX = 0. ! ! A14 L(3,4,8,-3,-2) 180.0802 -DE/DX = 0. ! ! A15 L(2,3,4,5,-1) 177.568 -DE/DX = 0. ! ! A16 L(2,3,4,5,-2) 179.9317 -DE/DX = 0. ! ! D1 D(6,1,2,3) 179.9963 -DE/DX = 0. ! ! D2 D(6,1,2,5) -0.0075 -DE/DX = 0. ! ! D3 D(7,1,2,3) -0.0027 -DE/DX = 0. ! ! D4 D(7,1,2,5) 179.9934 -DE/DX = 0. ! ! D5 D(1,2,5,9) 120.7311 -DE/DX = 0. ! ! D6 D(1,2,5,10) -0.0064 -DE/DX = 0. ! ! D7 D(1,2,5,11) -120.7415 -DE/DX = 0. ! ! D8 D(3,2,5,9) -59.2726 -DE/DX = 0. ! ! D9 D(3,2,5,10) 179.9899 -DE/DX = 0. ! ! D10 D(3,2,5,11) 59.2548 -DE/DX = 0. ! ----------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.574663 -.326324 -.470689 2 6 0 -.413692 -.060063 .142560 3 6 0 .797561 .084501 -.605272 4 6 0 1.842167 .214029 -1.190872 5 6 0 -.295090 .105062 1.640865 6 1 0 -2.491546 -.435656 .097056 7 1 0 -1.633875 -.440075 -1.545769 8 1 0 2.755481 .325978 -1.721638 9 1 0 .402531 -.628212 2.055981 10 1 0 -1.264996 -.021571 2.124588 11 1 0 .094706 1.096305 1.890230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C .000000 2 C 1.339709 .000000 3 C 2.411294 1.430834 .000000 4 C 3.533464 2.634780 1.204535 .000000 5 C 2.506404 1.512036 2.497887 3.549433 .000000 6 H 1.083958 2.112018 3.403242 4.567485 2.738639 7 H 1.082702 2.117477 2.659248 3.554809 3.499165 8 H 4.554176 3.697016 2.266724 1.062257 4.545461 9 H 3.222499 2.156432 2.783213 3.650202 1.093933 10 H 2.631394 2.157461 3.423087 4.549972 1.091211 11 H 3.222515 2.156388 2.783034 3.650372 1.093931 6 7 8 9 10 6 H .000000 7 H 1.853239 .000000 8 H 5.605269 4.459172 .000000 9 H 3.500022 4.141854 4.551622 .000000 10 H 2.405573 3.712512 5.574808 1.775772 .000000 11 H 3.500154 4.141805 4.551782 1.759599 1.775770 11 11 H .000000 Stoichiometry C5H6 Framework group C1[X(C5H6)] Deg. of freedom 27 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 1.046696 1.308444 .000062 2 6 0 .424490 .121987 -.000054 3 6 0 -1.003992 .039974 -.000359 4 6 0 -2.202534 -.080034 .000214 5 6 0 1.167212 -1.195061 .000037 6 1 0 2.128952 1.369155 .000352 7 1 0 .492205 2.238381 -.000113 8 1 0 -3.261024 -.169417 .000219 9 1 0 .901073 -1.788217 .879824 10 1 0 2.246404 -1.033549 .000093 11 1 0 .901165 -1.788217 -.879775 --------------------------------------------------------------------- Rotational constants (GHZ): 9.3637659 4.0230297 2.8637778 Isotopes: C-12,C-12,C-12,C-12,C-12,H-1,H-1,H-1,H-1,H-1,H-1 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.20593 -10.17501 -10.17415 -10.17358 -10.16634 Alpha occ. eigenvalues -- -.82674 -.74190 -.69922 -.60928 -.52451 Alpha occ. eigenvalues -- -.48595 -.44801 -.42775 -.39423 -.37516 Alpha occ. eigenvalues -- -.32470 -.28228 -.24641 Alpha virt. eigenvalues -- -.02986 .03997 .05256 .07335 .08988 Alpha virt. eigenvalues -- .09056 .09902 .14217 .14323 .18830 Alpha virt. eigenvalues -- .24380 .27603 .29192 .30513 .32519 Alpha virt. eigenvalues -- .34476 .38589 .39987 .43394 .46020 Alpha virt. eigenvalues -- .46394 .51142 .53944 .54044 .57021 Alpha virt. eigenvalues -- .57998 .58971 .60753 .63086 .63743 Alpha virt. eigenvalues -- .66998 .68765 .72884 .79117 .83793 Alpha virt. eigenvalues -- .89508 .95705 .97133 1.02439 1.03187 Alpha virt. eigenvalues -- 1.09404 1.09849 1.17817 1.20450 1.27031 Alpha virt. eigenvalues -- 1.34141 1.35464 1.39526 1.41931 1.45284 Alpha virt. eigenvalues -- 1.46624 1.49376 1.49854 1.54067 1.57302 Alpha virt. eigenvalues -- 1.59487 1.60529 1.63510 1.65833 1.73585 Alpha virt. eigenvalues -- 1.74674 1.75105 1.82861 1.83813 1.90642 Alpha virt. eigenvalues -- 2.00024 2.03377 2.04696 2.08357 2.14010 Alpha virt. eigenvalues -- 2.19833 2.30850 2.33872 2.36090 2.40937 Alpha virt. eigenvalues -- 2.45774 2.46179 2.48332 2.50095 2.54216 Alpha virt. eigenvalues -- 2.55659 2.58452 2.59915 2.63581 2.65538 Alpha virt. eigenvalues -- 2.68844 2.77125 2.85133 2.89237 2.92861 Alpha virt. eigenvalues -- 2.98159 2.99091 3.03412 3.10666 3.21799 Alpha virt. eigenvalues -- 3.33296 3.50701 3.61347 3.73732 3.77828 Alpha virt. eigenvalues -- 3.82829 4.17110 4.28996 23.47140 23.76011 Alpha virt. eigenvalues -- 23.91962 24.21507 25.10978 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.823339 .645836 -.072453 -.006125 -.064521 .401157 2 C .645836 4.986149 .441206 -.077249 .381704 -.033453 3 C -.072453 .441206 4.938095 .812687 -.073007 .010875 4 C -.006125 -.077249 .812687 4.960326 -.003056 .000262 5 C -.064521 .381704 -.073007 -.003056 4.804243 -.012421 6 H .401157 -.033453 .010875 .000262 -.012421 .568423 7 H .407880 -.023043 -.016516 -.001130 .007959 -.039132 8 H -.000113 .001308 -.064948 .432733 -.000049 .000009 9 H .000762 -.034894 -.003610 .000787 .399344 .000258 10 H -.008530 -.030365 .010203 .000193 .396121 .003292 11 H .000760 -.034918 -.003592 .000801 .399337 .000258 7 8 9 10 11 1 C .407880 -.000113 .000762 -.008530 .000760 2 C -.023043 .001308 -.034894 -.030365 -.034918 3 C -.016516 -.064948 -.003610 .010203 -.003592 4 C -.001130 .432733 .000787 .000193 .000801 5 C .007959 -.000049 .399344 .396121 .399337 6 H -.039132 .000009 .000258 .003292 .000258 7 H .556174 -.000053 -.000400 -.000033 -.000400 8 H -.000053 .513648 -.000004 .000007 -.000004 9 H -.000400 -.000004 .568286 -.025640 -.031618 10 H -.000033 .000007 -.025640 .575383 -.025640 11 H -.000400 -.000004 -.031618 -.025640 .568292 Total atomic charges: 1 1 C -.127991 2 C -.222281 3 C .021061 4 C -.120230 5 C -.235655 6 H .100472 7 H .108696 8 H .117467 9 H .126729 10 H .105010 11 H .126723 Sum of Mulliken charges= .00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C .081176 2 C -.222281 3 C .021061 4 C -.002763 5 C .122807 6 H .000000 7 H .000000 8 H .000000 9 H .000000 10 H .000000 11 H .000000 Sum of Mulliken charges= .00000 Electronic spatial extent (au): = 450.9695 Charge= .0000 electrons Dipole moment (Debye): X= .4203 Y= -.2679 Z= .0001 Tot= .4984 Quadrupole moment (Debye-Ang): XX= -25.2049 YY= -29.8291 ZZ= -32.9485 XY= .3460 XZ= -.0002 YZ= -.0001 Octapole moment (Debye-Ang**2): XXX= -15.3629 YYY= 2.4009 ZZZ= .0002 XYY= 3.4642 XXY= -.9211 XXZ= .0040 XZZ= 1.4359 YZZ= -2.3903 YYZ= -.0002 XYZ= .0008 Hexadecapole moment (Debye-Ang**3): XXXX= -296.5891 YYYY= -190.6343 ZZZZ= -43.7283 XXXY= 9.6137 XXXZ= -.0052 YYYX= .2191 YYYZ= -.0011 ZZZX= -.0004 ZZZY= -.0001 XXYY= -103.1583 XXZZ= -80.1859 YYZZ= -40.4908 XXYZ= .0011 YYXZ= .0006 ZZXY= -1.7510 N-N= 1.429540226596E+02 E-N=-7.357205370749E+02 KE= 1.932288034708E+02 1\1\GINC-HR-CH-IC-AC-UK\FOpt\RB3LYP\6-311G(d,p)\C5H6\RZEPA\13-Feb-2003 \0\\# RB3LYP/6-311G(D,P) OPT POP=(MINIMAL) FREQ\\Untitled-1\\0,1\C,-1. 5746627205,-0.3263235225,-0.4706890674\C,-0.4136923265,-0.0600634057,0 .1425597018\C,0.7975614261,0.0845011092,-0.6052715163\C,1.8421665768,0 .214028756,-1.190871998\C,-0.2950898714,0.1050621515,1.6408648972\H,-2 .4915464639,-0.4356558855,0.0970561018\H,-1.6338751619,-0.4400748802,- 1.5457694534\H,2.755481334,0.3259784933,-1.7216382944\H,0.4025313539,- 0.6282123883,2.0559814944\H,-1.2649957336,-0.021570771,2.1245882211\H, 0.0947061646,1.0963049005,1.8902298272\\Version=MacOSX-G98RevA.11\HF=- 194.1097646\RMSD=6.543e-09\RMSF=1.099e-05\Dipole=-0.0769915,0.0035409, 0.180313\PG=C01 [X(C5H6)]\\@ I LOVE THOSE WHO LONG FOR THE IMPOSSIBLE. -- GOETHE Job cpu time: 0 days 5 hours 18 minutes 43.4 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 98. Link1: Proceeding to internal job step number 2. ----------------------------------------------------- #N Geom=AllCheck Guess=TCheck RB3LYP/6-311G(d,p) Freq ----------------------------------------------------- 1/10=4,29=7,30=1,38=1/1,3; 2/40=1/2; 3/5=4,6=6,7=101,11=2,25=1,30=1/1,2,3; 4/5=101,7=1/1; 5/5=2,42=-5/2; 8/6=4,11=11,23=2/1; 11/6=1,8=1,9=11,15=111,16=11/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ---------- Untitled-1 ---------- Redundant internal coordinates taken from checkpoint file: /Users/rzepa/documents/modelling/Gau-1117.chk Charge = 0 Multiplicity = 1 C,0,-1.5746627205,-0.3263235225,-0.4706890674 C,0,-0.4136923265,-0.0600634057,0.1425597018 C,0,0.7975614261,0.0845011092,-0.6052715163 C,0,1.8421665768,0.214028756,-1.190871998 C,0,-0.2950898714,0.1050621515,1.6408648972 H,0,-2.4915464639,-0.4356558855,0.0970561018 H,0,-1.6338751619,-0.4400748802,-1.5457694534 H,0,2.755481334,0.3259784933,-1.7216382944 H,0,0.4025313539,-0.6282123883,2.0559814944 H,0,-1.2649957336,-0.021570771,2.1245882211 H,0,0.0947061646,1.0963049005,1.8902298272 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! ------------------------ ------------------------- ! Name Definition Value Derivative Info. ! ----------------------------------------------------------------------------- ! R1 R(1,2) 1.3397 calculate D2E/DX2 analyticall! ! R2 R(1,6) 1.084 calculate D2E/DX2 analyticall! ! R3 R(1,7) 1.0827 calculate D2E/DX2 analyticall! ! R4 R(2,3) 1.4308 calculate D2E/DX2 analyticall! ! R5 R(2,5) 1.512 calculate D2E/DX2 analyticall! ! R6 R(3,4) 1.2045 calculate D2E/DX2 analyticall! ! R7 R(4,8) 1.0623 calculate D2E/DX2 analyticall! ! R8 R(5,9) 1.0939 calculate D2E/DX2 analyticall! ! R9 R(5,10) 1.0912 calculate D2E/DX2 analyticall! ! R10 R(5,11) 1.0939 calculate D2E/DX2 analyticall! ! A1 A(2,1,6) 120.8843 calculate D2E/DX2 analyticall! ! A2 A(2,1,7) 121.5202 calculate D2E/DX2 analyticall! ! A3 A(6,1,7) 117.5955 calculate D2E/DX2 analyticall! ! A4 A(1,2,3) 120.9595 calculate D2E/DX2 analyticall! ! A5 A(1,2,5) 122.9065 calculate D2E/DX2 analyticall! ! A6 A(3,2,5) 116.134 calculate D2E/DX2 analyticall! ! A7 A(2,5,9) 110.6614 calculate D2E/DX2 analyticall! ! A8 A(2,5,10) 110.9082 calculate D2E/DX2 analyticall! ! A9 A(2,5,11) 110.658 calculate D2E/DX2 analyticall! ! A10 A(9,5,10) 108.7126 calculate D2E/DX2 analyticall! ! A11 A(9,5,11) 107.0766 calculate D2E/DX2 analyticall! ! A12 A(10,5,11) 108.7125 calculate D2E/DX2 analyticall! ! A13 L(3,4,8,-2,-1) 179.1121 calculate D2E/DX2 analyticall! ! A14 L(3,4,8,-3,-2) 180.0802 calculate D2E/DX2 analyticall! ! A15 L(2,3,4,5,-1) 177.568 calculate D2E/DX2 analyticall! ! A16 L(2,3,4,5,-2) 179.9317 calculate D2E/DX2 analyticall! ! D1 D(6,1,2,3) 179.9963 calculate D2E/DX2 analyticall! ! D2 D(6,1,2,5) -0.0075 calculate D2E/DX2 analyticall! ! D3 D(7,1,2,3) -0.0027 calculate D2E/DX2 analyticall! ! D4 D(7,1,2,5) 179.9934 calculate D2E/DX2 analyticall! ! D5 D(1,2,5,9) 120.7311 calculate D2E/DX2 analyticall! ! D6 D(1,2,5,10) -0.0064 calculate D2E/DX2 analyticall! ! D7 D(1,2,5,11) -120.7415 calculate D2E/DX2 analyticall! ! D8 D(3,2,5,9) -59.2726 calculate D2E/DX2 analyticall! ! D9 D(3,2,5,10) 179.9899 calculate D2E/DX2 analyticall! ! D10 D(3,2,5,11) 59.2548 calculate D2E/DX2 analyticall! ----------------------------------------------------------------------------- Trust Radius=3.00E-01 FncErr=1.00E-07 GrdErr=1.00E-07 Number of steps in this run= 46 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.574663 -.326324 -.470689 2 6 0 -.413692 -.060063 .142560 3 6 0 .797561 .084501 -.605272 4 6 0 1.842167 .214029 -1.190872 5 6 0 -.295090 .105062 1.640865 6 1 0 -2.491546 -.435656 .097056 7 1 0 -1.633875 -.440075 -1.545769 8 1 0 2.755481 .325978 -1.721638 9 1 0 .402531 -.628212 2.055981 10 1 0 -1.264996 -.021571 2.124588 11 1 0 .094706 1.096305 1.890230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C .000000 2 C 1.339709 .000000 3 C 2.411294 1.430834 .000000 4 C 3.533464 2.634780 1.204535 .000000 5 C 2.506404 1.512036 2.497887 3.549433 .000000 6 H 1.083958 2.112018 3.403242 4.567485 2.738639 7 H 1.082702 2.117477 2.659248 3.554809 3.499165 8 H 4.554176 3.697016 2.266724 1.062257 4.545461 9 H 3.222499 2.156432 2.783213 3.650202 1.093933 10 H 2.631394 2.157461 3.423087 4.549972 1.091211 11 H 3.222515 2.156388 2.783034 3.650372 1.093931 6 7 8 9 10 6 H .000000 7 H 1.853239 .000000 8 H 5.605269 4.459172 .000000 9 H 3.500022 4.141854 4.551622 .000000 10 H 2.405573 3.712512 5.574808 1.775772 .000000 11 H 3.500154 4.141805 4.551782 1.759599 1.775770 11 11 H .000000 Interatomic angles: C1-C2-C3=120.9595 C1-C2-C4=122.071 C1-C3-C4=153.9787 C2-C3-C4=177.5677 C1-C2-C5=122.9065 C1-C3-C5= 61.3715 C3-C2-C5=116.134 C4-C2-C5=115.0225 C4-C3-C5=144.6498 C2-C1-H6=120.8843 C3-C1-H6=151.4715 C3-C2-H6=147.0927 C4-C2-H6=148.2042 C5-C1-H6= 90.4547 C5-C2-H6= 96.7733 C3-C5-H6= 80.9269 C2-C1-H7=121.5202 C3-C1-H7= 90.933 C3-C2-H7= 95.1185 C4-C2-H7= 96.2301 C4-C3-H7=129.9564 C5-C1-H7=151.9498 C5-C2-H7=148.7475 C5-C3-H7= 85.3938 H6-C1-H7=117.5955 C2-H6-H7= 64.1646 C3-H7-H6= 96.2671 C5-H6-H7= 97.4123 C1-C3-H8=153.5611 C2-C3-H8=177.9854 C2-C4-H8=179.5706 C3-C4-H8=179.1085 C5-C3-H8=145.0674 H7-C3-H8=129.5388 C1-C2-H9=132.9852 C1-C3-H9= 76.3123 C3-C2-H9= 99.7852 C4-C2-H9= 98.7657 C4-C3-H9=127.9871 C1-C5-H9=121.9981 C2-C5-H9=110.6614 C3-C5-H9= 93.2534 H6-C2-H9=110.1603 H6-C5-H9=126.3726 H7-C2-H9=151.4389 H7-C3-H9= 99.0841 H8-C3-H9=128.3744 C1-C2-H10= 94.711 C3-C1-H10= 85.385 C3-C2-H10=144.3295 C4-C2-H10=143.2179 C1-C5-H10= 84.2443 C2-C5-H10=110.9082 C3-C5-H10=141.856 C1-H6-H10= 89.5879 H6-C2-H10= 68.5778 C5-H10-H6= 95.7131 H7-C1-H10=176.318 H7-C2-H10=120.552 H7-H6-H10=120.77 C1-H10-H9= 91.8819 C2-H9-H10= 65.7223 C3-H9-H10= 94.7462 H9-C5-H10=108.7126 H6-H10-H9=112.7947 C1-C2-H11=132.9902 C1-C3-H11= 76.3162 C3-C2-H11= 99.7778 C4-C2-H11= 98.7731 C4-C3-H11=128.0143 C1-C5-H11=121.9994 C2-C5-H11=110.658 C3-C5-H11= 93.2429 H6-C2-H11=110.1682 H6-C5-H11=126.3836 H7-C2-H11=151.4382 H7-C3-H11= 99.087 H8-C3-H11=128.3916 C2-H11-H9= 65.9225 C3-H11-H9= 71.5771 H9-C5-H11=107.0766 C1-H10-H11= 91.8826 C2-H11-H10= 65.7234 C3-H11-H10= 94.7524 H10-C5-H11=108.7125 H6-H10-H11=112.8015 H9-H11-H10= 60.3009 Stoichiometry C5H6 Framework group C1[X(C5H6)] Deg. of freedom 27 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 1.046696 1.308444 .000062 2 6 0 .424490 .121987 -.000054 3 6 0 -1.003992 .039974 -.000359 4 6 0 -2.202534 -.080034 .000214 5 6 0 1.167212 -1.195061 .000037 6 1 0 2.128952 1.369155 .000352 7 1 0 .492205 2.238381 -.000113 8 1 0 -3.261024 -.169417 .000219 9 1 0 .901073 -1.788217 .879824 10 1 0 2.246404 -1.033549 .000093 11 1 0 .901165 -1.788217 -.879775 --------------------------------------------------------------------- Rotational constants (GHZ): 9.3637659 4.0230297 2.8637778 Isotopes: C-12,C-12,C-12,C-12,C-12,H-1,H-1,H-1,H-1,H-1,H-1 Standard basis: 6-311G(d,p) (5D, 7F) There are 126 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 126 basis functions 208 primitive gaussians 18 alpha electrons 18 beta electrons nuclear repulsion energy 142.9540226596 Hartrees. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T NBF= 126 NBsUse= 126 1.00E-04 NBFU= 126 Initial guess read from the checkpoint file: /Users/rzepa/documents/modelling/Gau-1117.chk Requested convergence on RMS density matrix=1.00E-08 within 64 cycles. Requested convergence on MAX density matrix=1.00E-06. SCF Done: E(RB+HF-LYP) = -194.109764636 A.U. after 1 cycles Convg = .6754E-08 -V/T = 2.0046 S**2 = .0000 Range of M.O.s used for correlation: 1 126 NBasis= 126 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 126 NOA= 18 NOB= 18 NVA= 108 NVB= 108 **** Warning!!: The largest alpha MO coefficient is .26069930E+02 G2DrvN: will do 11 atoms at a time, making 1 passes doing MaxLOS=2. FoFDir used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 36 IRICut= 36 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 36 degrees of freedom in the 1st order CPHF. 34 vectors were produced by pass 0. AX will form 34 AO Fock derivatives at one time. 33 vectors were produced by pass 1. 33 vectors were produced by pass 2. 33 vectors were produced by pass 3. 33 vectors were produced by pass 4. 19 vectors were produced by pass 5. 5 vectors were produced by pass 6. 1 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 3.04E-15 Conv= 1.00E-12. Inverted reduced A of dimension 191 with in-core refinement. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.20593 -10.17501 -10.17415 -10.17358 -10.16634 Alpha occ. eigenvalues -- -.82674 -.74190 -.69922 -.60928 -.52451 Alpha occ. eigenvalues -- -.48595 -.44801 -.42775 -.39423 -.37516 Alpha occ. eigenvalues -- -.32470 -.28228 -.24641 Alpha virt. eigenvalues -- -.02986 .03997 .05256 .07335 .08988 Alpha virt. eigenvalues -- .09056 .09902 .14217 .14323 .18830 Alpha virt. eigenvalues -- .24380 .27603 .29192 .30513 .32519 Alpha virt. eigenvalues -- .34476 .38589 .39987 .43394 .46020 Alpha virt. eigenvalues -- .46394 .51142 .53944 .54044 .57021 Alpha virt. eigenvalues -- .57998 .58971 .60753 .63086 .63743 Alpha virt. eigenvalues -- .66998 .68765 .72884 .79117 .83793 Alpha virt. eigenvalues -- .89508 .95705 .97133 1.02439 1.03187 Alpha virt. eigenvalues -- 1.09404 1.09849 1.17817 1.20450 1.27031 Alpha virt. eigenvalues -- 1.34141 1.35464 1.39526 1.41931 1.45284 Alpha virt. eigenvalues -- 1.46624 1.49376 1.49854 1.54067 1.57302 Alpha virt. eigenvalues -- 1.59487 1.60529 1.63510 1.65833 1.73585 Alpha virt. eigenvalues -- 1.74674 1.75105 1.82861 1.83813 1.90642 Alpha virt. eigenvalues -- 2.00024 2.03377 2.04696 2.08357 2.14010 Alpha virt. eigenvalues -- 2.19833 2.30850 2.33872 2.36090 2.40937 Alpha virt. eigenvalues -- 2.45774 2.46179 2.48331 2.50095 2.54216 Alpha virt. eigenvalues -- 2.55659 2.58452 2.59915 2.63581 2.65538 Alpha virt. eigenvalues -- 2.68844 2.77125 2.85133 2.89237 2.92861 Alpha virt. eigenvalues -- 2.98159 2.99091 3.03412 3.10666 3.21799 Alpha virt. eigenvalues -- 3.33296 3.50701 3.61347 3.73732 3.77828 Alpha virt. eigenvalues -- 3.82829 4.17110 4.28996 23.47140 23.76011 Alpha virt. eigenvalues -- 23.91962 24.21507 25.10978 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.823341 .645836 -.072454 -.006125 -.064521 .401157 2 C .645836 4.986149 .441206 -.077249 .381704 -.033453 3 C -.072454 .441206 4.938096 .812687 -.073007 .010875 4 C -.006125 -.077249 .812687 4.960324 -.003056 .000262 5 C -.064521 .381704 -.073007 -.003056 4.804243 -.012421 6 H .401157 -.033453 .010875 .000262 -.012421 .568423 7 H .407880 -.023043 -.016516 -.001130 .007959 -.039132 8 H -.000113 .001308 -.064948 .432733 -.000049 .000009 9 H .000762 -.034894 -.003610 .000787 .399344 .000258 10 H -.008530 -.030365 .010203 .000193 .396121 .003292 11 H .000760 -.034918 -.003592 .000801 .399337 .000258 7 8 9 10 11 1 C .407880 -.000113 .000762 -.008530 .000760 2 C -.023043 .001308 -.034894 -.030365 -.034918 3 C -.016516 -.064948 -.003610 .010203 -.003592 4 C -.001130 .432733 .000787 .000193 .000801 5 C .007959 -.000049 .399344 .396121 .399337 6 H -.039132 .000009 .000258 .003292 .000258 7 H .556174 -.000053 -.000400 -.000033 -.000400 8 H -.000053 .513648 -.000004 .000007 -.000004 9 H -.000400 -.000004 .568286 -.025640 -.031618 10 H -.000033 .000007 -.025640 .575383 -.025640 11 H -.000400 -.000004 -.031618 -.025640 .568292 Total atomic charges: 1 1 C -.127993 2 C -.222281 3 C .021060 4 C -.120229 5 C -.235655 6 H .100472 7 H .108696 8 H .117467 9 H .126729 10 H .105010 11 H .126723 Sum of Mulliken charges= .00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C .081175 2 C -.222281 3 C .021060 4 C -.002762 5 C .122808 6 H .000000 7 H .000000 8 H .000000 9 H .000000 10 H .000000 11 H .000000 Sum of Mulliken charges= .00000 Electronic spatial extent (au): = 450.9695 Charge= .0000 electrons Dipole moment (Debye): X= .4203 Y= -.2679 Z= .0001 Tot= .4984 Quadrupole moment (Debye-Ang): XX= -25.2049 YY= -29.8291 ZZ= -32.9485 XY= .3460 XZ= -.0002 YZ= -.0001 Octapole moment (Debye-Ang**2): XXX= -15.3630 YYY= 2.4009 ZZZ= .0002 XYY= 3.4642 XXY= -.9211 XXZ= .0040 XZZ= 1.4359 YZZ= -2.3903 YYZ= -.0002 XYZ= .0008 Hexadecapole moment (Debye-Ang**3): XXXX= -296.5890 YYYY= -190.6343 ZZZZ= -43.7283 XXXY= 9.6137 XXXZ= -.0052 YYYX= .2191 YYYZ= -.0011 ZZZX= -.0004 ZZZY= -.0001 XXYY= -103.1583 XXZZ= -80.1859 YYZZ= -40.4907 XXYZ= .0011 YYXZ= .0006 ZZXY= -1.7510 N-N= 1.429540226596E+02 E-N=-7.357205404417E+02 KE= 1.932288042459E+02 Exact polarizability: 77.664 9.616 54.575 -.005 -.001 29.932 Approx polarizability: 124.995 24.849 79.504 -.021 -.003 42.362 Full mass-weighted force constant matrix: Low frequencies --- -10.6768 -.0006 -.0004 -.0003 2.0260 7.2899 Low frequencies --- 175.9285 186.9288 268.6013 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), Raman depolarization ratios, reduced masses (AMU), force constants (mDyne/A) and normal coordinates: 1 2 3 ?A ?A ?A Frequencies -- 175.9285 186.9277 268.6012 Red. masses -- 1.0417 3.2042 3.4397 Frc consts -- .0190 .0660 .1462 IR Inten -- .0399 1.4297 7.4994 Raman Activ -- .0000 .0000 .0000 Depolar -- .0000 .0000 .0000 Atom AN X Y Z X Y Z X Y Z 1 6 .00 .00 .03 .18 .04 .00 .00 .00 -.13 2 6 .00 .00 .01 .00 .13 .00 .00 .00 .21 3 6 .00 .00 .01 .01 .15 .00 .00 .00 .34 4 6 .00 .00 -.04 .05 -.28 .00 .00 .00 -.20 5 6 .00 .00 -.01 -.21 .01 .00 .00 .00 -.07 6 1 .00 .00 .00 .19 -.13 .00 .00 .00 -.49 7 1 .00 .00 .08 .33 .13 .00 .00 .00 -.09 8 1 .00 .00 -.08 .07 -.57 .00 .00 .00 -.57 9 1 .43 .24 .29 -.33 .06 .00 .03 -.22 -.21 10 1 .00 .00 -.57 -.18 -.19 .00 .00 .00 -.07 11 1 -.43 -.24 .29 -.33 .06 .00 -.03 .22 -.21 4 5 6 ?A ?A ?A Frequencies -- 396.8533 546.4232 571.1763 Red. masses -- 2.3214 2.4574 4.3015 Frc consts -- .2154 .4323 .8268 IR Inten -- .1345 3.1056 7.9221 Raman Activ -- .0000 .0000 .0000 Depolar -- .0000 .0000 .0000 Atom AN X Y Z X Y Z X Y Z 1 6 -.15 .14 .00 .00 .00 -.05 -.13 -.08 .00 2 6 .10 .00 .00 .00 .00 .29 .00 -.13 .00 3 6 .13 -.04 .00 .00 .00 -.21 -.03 .47 .00 4 6 .14 .03 .00 .00 .00 .06 .02 -.06 .00 5 6 -.12 -.12 .00 .00 .00 -.01 .13 -.15 .00 6 1 -.17 .48 .00 .00 .00 .17 -.15 .23 .00 7 1 -.45 -.05 .00 .00 .00 -.60 -.39 -.23 .00 8 1 .13 .07 .00 .00 .00 .09 .05 -.41 .00 9 1 -.31 -.05 -.01 .24 -.33 -.16 .28 -.19 .01 10 1 -.08 -.43 .00 .00 .00 -.29 .09 .10 .00 11 1 -.31 -.05 .01 -.24 .33 -.16 .28 -.19 -.01 7 8 9 ?A ?A ?A Frequencies -- 650.1036 677.9093 743.9350 Red. masses -- 1.2487 1.2646 1.2058 Frc consts -- .3109 .3424 .3932 IR Inten -- 41.5679 42.9183 .1897 Raman Activ -- .0000 .0000 .0000 Depolar -- .0000 .0000 .0000 Atom AN X Y Z X Y Z X Y Z 1 6 .00 .00 .00 .00 .00 .00 .00 .00 .00 2 6 .00 .00 -.02 .00 .00 .00 .00 .00 -.09 3 6 .00 .00 -.04 .00 -.05 .00 .00 .00 .10 4 6 .00 .00 .14 -.02 .14 .00 .00 .00 -.01 5 6 .00 .00 .00 .00 -.01 .00 .00 .00 .00 6 1 .00 .00 -.03 .00 .00 .00 .00 .00 .77 7 1 .00 .00 .05 .00 .00 .00 .00 .00 -.60 8 1 .00 .00 -.99 .08 -.98 .00 .00 .00 -.11 9 1 -.01 .02 .01 .00 -.01 .00 .02 -.04 -.03 10 1 .00 .00 .01 .00 -.02 .00 .00 .00 -.07 11 1 .01 -.02 .01 .00 -.01 .00 -.02 .04 -.03 10 11 12 ?A ?A ?A Frequencies -- 775.4751 931.8901 964.7446 Red. masses -- 4.1287 1.3428 1.7902 Frc consts -- 1.4628 .6870 .9817 IR Inten -- 1.3487 41.8816 .5500 Raman Activ -- .0000 .0000 .0000 Depolar -- .0000 .0000 .0000 Atom AN X Y Z X Y Z X Y Z 1 6 -.13 -.22 .00 .00 .00 .17 .12 -.09 .00 2 6 -.13 -.10 .00 .00 .00 -.05 .12 -.07 .00 3 6 .19 .03 .00 .00 .00 .01 -.05 .00 .00 4 6 .26 .03 .00 .00 .00 .00 -.08 -.01 .00 5 6 -.17 .24 .00 .00 .00 -.01 -.04 .14 .00 6 1 -.13 -.38 .00 .00 .00 -.64 .07 .59 .00 7 1 -.07 -.19 .00 .00 .00 -.74 -.50 -.46 .00 8 1 .28 -.06 .00 .00 .00 -.01 -.09 -.02 .00 9 1 -.01 .19 .01 -.02 .06 .02 -.14 .16 -.01 10 1 -.22 .55 .00 .00 .00 .03 -.02 .01 .00 11 1 -.01 .19 -.01 .02 -.06 .02 -.14 .16 .01 13 14 15 ?A ?A ?A Frequencies -- 1031.8488 1071.4500 1284.5250 Red. masses -- 1.3761 1.4639 3.1778 Frc consts -- .8633 .9902 3.0893 IR Inten -- 3.0737 .5853 13.2066 Raman Activ -- .0000 .0000 .0000 Depolar -- .0000 .0000 .0000 Atom AN X Y Z X Y Z X Y Z 1 6 .08 .05 .00 .00 .00 .02 -.11 .09 .00 2 6 -.03 .03 .00 .00 .00 -.13 .34 -.19 .00 3 6 .01 -.04 .00 .00 .00 .01 -.03 .03 .00 4 6 .01 .00 .00 .00 .00 .00 -.10 -.01 .00 5 6 -.12 -.09 .00 .00 .00 .16 -.12 .03 .00 6 1 .06 .33 .00 .00 .00 -.18 -.07 -.43 .00 7 1 -.11 -.06 .00 .00 .00 .16 .40 .38 .00 8 1 .01 .03 .00 .00 .00 -.02 -.12 -.04 .00 9 1 .39 -.20 .07 .22 -.57 -.17 .07 .11 .10 10 1 -.22 .63 .00 .00 .00 -.32 -.18 .45 .00 11 1 .39 -.20 -.07 -.22 .57 -.17 .07 .11 -.10 16 17 18 ?A ?A ?A Frequencies -- 1410.4881 1435.2689 1478.0144 Red. masses -- 1.2264 1.2256 1.0433 Frc consts -- 1.4375 1.4875 1.3428 IR Inten -- 4.0858 .1012 8.2168 Raman Activ -- .0000 .0000 .0000 Depolar -- .0000 .0000 .0000 Atom AN X Y Z X Y Z X Y Z 1 6 -.01 .01 .00 .00 .00 .00 .00 .00 .00 2 6 .04 .02 .00 -.05 -.11 .00 .00 .00 -.02 3 6 .00 .00 .00 .00 .01 .00 .00 .00 .00 4 6 -.01 .00 .00 .02 .00 .00 .00 .00 .00 5 6 -.07 .11 .00 .00 .07 .00 .00 .00 -.05 6 1 .00 -.24 .00 -.02 .63 .00 .00 .00 .01 7 1 -.16 -.09 .00 .54 .34 .00 .00 .00 .00 8 1 -.01 .00 .00 .02 -.01 .00 .00 .00 .00 9 1 .35 -.40 -.20 -.06 -.21 -.19 .48 -.09 .05 10 1 .04 -.51 .00 .01 -.07 .00 .00 .00 .71 11 1 .35 -.40 .20 -.06 -.21 .19 -.48 .09 .05 19 20 21 ?A ?A ?A Frequencies -- 1495.8049 1675.5675 2201.3003 Red. masses -- 1.0537 4.7228 6.0773 Frc consts -- 1.3891 7.8122 17.3508 IR Inten -- 12.4161 15.5338 .8079 Raman Activ -- .0000 .0000 .0000 Depolar -- .0000 .0000 .0000 Atom AN X Y Z X Y Z X Y Z 1 6 -.01 -.03 .00 .18 .34 .00 .00 .00 .00 2 6 -.02 -.01 .00 -.21 -.38 .00 -.09 -.01 .00 3 6 .00 .00 .00 .00 .02 .00 .55 .05 .00 4 6 .00 .00 .00 .04 .00 .00 -.39 -.04 .00 5 6 -.05 -.01 .00 .00 .04 .00 .00 .00 .00 6 1 -.03 .22 .00 .27 -.44 .00 -.01 .01 .00 7 1 .18 .09 .00 -.52 -.02 .00 .00 .00 .00 8 1 .01 .00 .00 .06 -.02 .00 -.73 -.07 .00 9 1 .35 .34 .34 -.01 .19 .10 .00 .00 -.01 10 1 .03 -.44 .00 .03 -.19 .00 .00 -.02 .00 11 1 .35 .34 -.34 -.01 .19 -.10 .00 .00 .01 22 23 24 ?A ?A ?A Frequencies -- 3028.1603 3081.0565 3112.9382 Red. masses -- 1.0354 1.1005 1.1022 Frc consts -- 5.5937 6.1550 6.2930 IR Inten -- 18.6277 17.1082 18.3269 Raman Activ -- .0000 .0000 .0000 Depolar -- .0000 .0000 .0000 Atom AN X Y Z X Y Z X Y Z 1 6 .00 .00 .00 .00 .00 .00 .00 .00 .00 2 6 .00 .00 .00 .00 .00 .00 .00 .00 .00 3 6 .00 .00 .00 .00 .00 .00 .00 .00 .00 4 6 .00 .00 .00 .00 .00 .00 .00 .00 .00 5 6 -.01 .05 .00 .00 .00 .09 .08 .04 .00 6 1 -.01 .00 .00 .00 .00 .00 .04 .00 .00 7 1 .01 -.01 .00 .00 .00 .00 -.01 .01 .00 8 1 .00 .00 .00 .00 .00 .00 .00 .00 .00 9 1 -.16 -.33 .51 .18 .39 -.56 -.07 -.17 .27 10 1 .46 .08 .00 .00 .00 .02 -.87 -.14 .00 11 1 -.16 -.33 -.51 -.18 -.39 -.56 -.07 -.17 -.27 25 26 27 ?A ?A ?A Frequencies -- 3143.5505 3233.6828 3476.6963 Red. masses -- 1.0597 1.1168 1.1587 Frc consts -- 6.1698 6.8805 8.2517 IR Inten -- 4.0147 8.3181 70.8847 Raman Activ -- .0000 .0000 .0000 Depolar -- .0000 .0000 .0000 Atom AN X Y Z X Y Z X Y Z 1 6 -.04 -.06 .00 .08 -.05 .00 .00 .00 .00 2 6 .00 .01 .00 .00 .00 .00 .00 .00 .00 3 6 .00 .00 .00 .00 .00 .00 .03 .00 .00 4 6 .00 .00 .00 .00 .00 .00 -.11 -.01 .00 5 6 .00 .00 .00 .00 .00 .00 .00 .00 .00 6 1 .76 .03 .00 -.64 -.04 .00 .00 .00 .00 7 1 -.34 .55 .00 -.39 .66 .00 .00 .00 .00 8 1 .00 .00 .00 .00 .00 .00 .99 .08 .00 9 1 .00 .00 .00 .00 .00 .00 .00 .00 .00 10 1 .04 .00 .00 -.01 .00 .00 .00 .00 .00 11 1 .00 .00 .00 .00 .00 .00 .00 .00 .00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Molecular mass: 66.04695 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 192.73668 448.60250 630.19595 X .99990 -.01434 .00000 Y .01434 .99990 .00000 Z .00000 .00000 1.00000 THIS MOLECULE IS AN ASYMMETRIC TOP. ROTATIONAL SYMMETRY NUMBER 1. ROTATIONAL TEMPERATURES (KELVIN) .44939 .19307 .13744 ROTATIONAL CONSTANTS (GHZ) 9.36377 4.02303 2.86378 Zero-point vibrational energy 233572.8 (Joules/Mol) 55.82524 (Kcal/Mol) WARNING-- EXPLICIT CONSIDERATION OF 6 DEGREES OF FREEDOM AS VIBRATIONS MAY CAUSE SIGNIFICANT ERROR VIBRATIONAL TEMPERATURES: 253.12 268.95 386.46 570.98 786.18 (KELVIN) 821.79 935.35 975.35 1070.35 1115.73 1340.77 1388.04 1484.59 1541.57 1848.13 2029.37 2065.02 2126.52 2152.12 2410.75 3167.16 4356.82 4432.93 4478.80 4522.84 4652.52 5002.16 Zero-point correction= .088963 (Hartree/Particle) Thermal correction to Energy= .094746 Thermal correction to Enthalpy= .095690 Thermal correction to Gibbs Free Energy= .060571 Sum of electronic and zero-point Energies= -194.020801 Sum of electronic and thermal Energies= -194.015019 Sum of electronic and thermal Enthalpies= -194.014075 Sum of electronic and thermal Free Energies= -194.049193 E (Thermal) CV S KCAL/MOL CAL/MOL-KELVIN CAL/MOL-KELVIN TOTAL 59.454 20.459 73.914 ELECTRONIC .000 .000 .000 TRANSLATIONAL .889 2.981 38.482 ROTATIONAL .889 2.981 25.503 VIBRATIONAL 57.676 14.497 9.929 VIBRATION 1 .628 1.872 2.371 VIBRATION 2 .632 1.858 2.258 VIBRATION 3 .673 1.731 1.605 VIBRATION 4 .763 1.477 .974 VIBRATION 5 .902 1.148 .552 VIBRATION 6 .927 1.094 .502 Q LOG10(Q) LN(Q) TOTAL BOT .137828E-27 -27.860662 -64.151544 TOTAL V=0 .114627E+14 13.059286 30.070118 VIB (BOT) .781805E-40 -40.106901 -92.349553 VIB (BOT) 1 .114325E+01 .058143 .133878 VIB (BOT) 2 .107188E+01 .030145 .069410 VIB (BOT) 3 .720027E+00 -.142651 -.328467 VIB (BOT) 4 .450159E+00 -.346634 -.798155 VIB (BOT) 5 .288187E+00 -.540326 -1.244147 VIB (BOT) 6 .269142E+00 -.570018 -1.312516 VIB (V=0) .650200E+01 .813047 1.872109 VIB (V=0) 1 .174781E+01 .242494 .558364 VIB (V=0) 2 .168276E+01 .226022 .520435 VIB (V=0) 3 .137661E+01 .138810 .319621 VIB (V=0) 4 .117279E+01 .069219 .159383 VIB (V=0) 5 .107711E+01 .032259 .074278 VIB (V=0) 6 .106784E+01 .028504 .065634 ELECTRONIC .100000E+01 .000000 .000000 TRANSLATIONAL .210979E+08 7.324240 16.864685 ROTATIONAL .835603E+05 4.922000 11.333324 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -.000001311 -.000000299 -.000000097 2 6 -.000004684 .000019090 -.000016903 3 6 .000004821 -.000042296 .000015334 4 6 .000002977 .000031209 .000009053 5 6 -.000002225 .000000139 .000008200 6 1 .000001766 .000001085 -.000001309 7 1 .000002572 -.000001540 -.000002335 8 1 .000001904 -.000004853 -.000005420 9 1 -.000001255 -.000001076 -.000004483 10 1 -.000002188 -.000001135 -.000001187 11 1 -.000002376 -.000000325 -.000000853 ------------------------------------------------------------------- Cartesian Forces: Max .000042296 RMS .000010971 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max .000027140 RMS .000006488 Search for a local minimum. Step number 1 out of a maximum of 46 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- .00216 .02072 .02428 .02964 .03851 Eigenvalues --- .04267 .04753 .05682 .05832 .09346 Eigenvalues --- .10416 .12245 .12352 .14046 .14619 Eigenvalues --- .17154 .19151 .31083 .33046 .33688 Eigenvalues --- .34377 .35814 .36122 .37531 .41295 Eigenvalues --- .60519 1.075571000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Angle between quadratic step and forces= 34.67 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= .00020182 RMS(Int)= .00000007 Iteration 2 RMS(Cart)= .00000019 RMS(Int)= .00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53168 .00000 .00000 .00000 .00000 2.53168 R2 2.04838 .00000 .00000 .00000 .00000 2.04838 R3 2.04601 .00000 .00000 .00000 .00000 2.04601 R4 2.70388 .00000 .00000 -.00001 -.00001 2.70387 R5 2.85733 .00000 .00000 .00002 .00002 2.85735 R6 2.27624 .00000 .00000 .00001 .00001 2.27625 R7 2.00737 .00000 .00000 .00001 .00001 2.00738 R8 2.06723 .00000 .00000 .00000 .00000 2.06723 R9 2.06209 .00000 .00000 .00000 .00000 2.06209 R10 2.06723 .00000 .00000 .00000 .00000 2.06723 A1 2.10983 .00000 .00000 -.00003 -.00003 2.10980 A2 2.12093 .00000 .00000 .00001 .00001 2.12094 A3 2.05243 .00000 .00000 .00002 .00002 2.05245 A4 2.11114 .00001 .00000 .00004 .00004 2.11118 A5 2.14512 .00000 .00000 -.00001 -.00001 2.14512 A6 2.02692 -.00001 .00000 -.00004 -.00004 2.02689 A7 1.93141 -.00001 .00000 -.00006 -.00006 1.93134 A8 1.93571 .00000 .00000 .00002 .00002 1.93573 A9 1.93135 .00000 .00000 .00000 .00000 1.93134 A10 1.89739 .00000 .00000 .00002 .00002 1.89741 A11 1.86884 .00000 .00000 .00002 .00002 1.86885 A12 1.89739 .00000 .00000 .00002 .00002 1.89741 A13 3.12610 -.00002 .00000 -.00020 -.00020 3.12590 A14 3.14299 .00001 .00000 .00057 .00057 3.14356 A15 3.09915 .00001 .00000 .00004 .00004 3.09918 A16 3.14040 .00003 .00000 .00119 .00119 3.14159 D1 3.14153 .00000 .00000 .00006 .00006 3.14159 D2 -.00013 .00000 .00000 .00013 .00013 .00000 D3 -.00005 .00000 .00000 .00005 .00005 .00000 D4 3.14148 .00000 .00000 .00011 .00011 3.14159 D5 2.10716 .00000 .00000 .00010 .00010 2.10726 D6 -.00011 .00000 .00000 .00011 .00011 .00000 D7 -2.10734 .00000 .00000 .00008 .00008 -2.10726 D8 -1.03450 .00000 .00000 .00017 .00017 -1.03433 D9 3.14142 .00000 .00000 .00018 .00018 3.14159 D10 1.03419 .00000 .00000 .00014 .00014 1.03433 Item Value Threshold Converged? Maximum Force .000027 .000450 YES RMS Force .000006 .000300 YES Maximum Displacement .000711 .001800 YES RMS Displacement .000202 .001200 YES Predicted change in Energy=-2.232202E-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ------------------------ ------------------------- ! Name Definition Value Derivative Info. ! ----------------------------------------------------------------------------- ! R1 R(1,2) 1.3397 -DE/DX = 0. ! ! R2 R(1,6) 1.084 -DE/DX = 0. ! ! R3 R(1,7) 1.0827 -DE/DX = 0. ! ! R4 R(2,3) 1.4308 -DE/DX = 0. ! ! R5 R(2,5) 1.512 -DE/DX = 0. ! ! R6 R(3,4) 1.2045 -DE/DX = 0. ! ! R7 R(4,8) 1.0623 -DE/DX = 0. ! ! R8 R(5,9) 1.0939 -DE/DX = 0. ! ! R9 R(5,10) 1.0912 -DE/DX = 0. ! ! R10 R(5,11) 1.0939 -DE/DX = 0. ! ! A1 A(2,1,6) 120.8843 -DE/DX = 0. ! ! A2 A(2,1,7) 121.5202 -DE/DX = 0. ! ! A3 A(6,1,7) 117.5955 -DE/DX = 0. ! ! A4 A(1,2,3) 120.9595 -DE/DX = 0. ! ! A5 A(1,2,5) 122.9065 -DE/DX = 0. ! ! A6 A(3,2,5) 116.134 -DE/DX = 0. ! ! A7 A(2,5,9) 110.6614 -DE/DX = 0. ! ! A8 A(2,5,10) 110.9082 -DE/DX = 0. ! ! A9 A(2,5,11) 110.658 -DE/DX = 0. ! ! A10 A(9,5,10) 108.7126 -DE/DX = 0. ! ! A11 A(9,5,11) 107.0766 -DE/DX = 0. ! ! A12 A(10,5,11) 108.7125 -DE/DX = 0. ! ! A13 L(3,4,8,-2,-1) 179.1121 -DE/DX = 0. ! ! A14 L(3,4,8,-3,-2) 180.0802 -DE/DX = 0. ! ! A15 L(2,3,4,5,-1) 177.568 -DE/DX = 0. ! ! A16 L(2,3,4,5,-2) 179.9317 -DE/DX = 0. ! ! D1 D(6,1,2,3) 179.9963 -DE/DX = 0. ! ! D2 D(6,1,2,5) -0.0075 -DE/DX = 0. ! ! D3 D(7,1,2,3) -0.0027 -DE/DX = 0. ! ! D4 D(7,1,2,5) 179.9934 -DE/DX = 0. ! ! D5 D(1,2,5,9) 120.7311 -DE/DX = 0. ! ! D6 D(1,2,5,10) -0.0064 -DE/DX = 0. ! ! D7 D(1,2,5,11) -120.7415 -DE/DX = 0. ! ! D8 D(3,2,5,9) -59.2726 -DE/DX = 0. ! ! D9 D(3,2,5,10) 179.9899 -DE/DX = 0. ! ! 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