Entering Link 1 = E:\G94W\l1.exe PID= 274. Copyright (c) 1988,1990,1992,1993,1995 Gaussian, Inc. All Rights Reserved. This is part of the Gaussian 94(TM) system of programs. It is based on the 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. --------------------------------------------------------------- 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 94, Revision E.1, M. J. Frisch, G. W. Trucks, H. B. Schlegel, P. M. W. Gill, B. G. Johnson, M. A. Robb, J. R. Cheeseman, T. Keith, G. A. Petersson, J. A. Montgomery, K. Raghavachari, M. A. Al-Laham, V. G. Zakrzewski, J. V. Ortiz, J. B. Foresman, J. Cioslowski, B. B. Stefanov, A. Nanayakkara, M. Challacombe, C. Y. Peng, P. Y. Ayala, W. Chen, M. W. Wong, J. L. Andres, E. S. Replogle, R. Gomperts, R. L. Martin, D. J. Fox, J. S. Binkley, D. J. Defrees, J. Baker, J. P. Stewart, M. Head-Gordon, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 1995. ********************************************* Gaussian 94: x86-Win32-G94RevD.5 23-Nov-1996 03-Apr-1997 ********************************************* %chk=t6 ---------------------------------- # HF/6-31G* B3LYP OPT=ADDREDUNDANT ---------------------------------- 1/14=-1,18=120,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5/2; 3/5=1,6=6,7=1,11=2,25=1,30=1/1,2,3; 4//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=-1/3(1); 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1/1,2,3; 4/5=5,16=2/1; 5/5=2,38=4,42=-5/2; 7//1,2,3,16; 1/14=-1/3(-5); 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,39=1/1,3; 6/7=2,8=2,9=2,10=2,28=1/1; 99/9=1/99; --------------------------------------------------------- Candidate dimer deposition tool, guessed transition state --------------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 R2 C 1 R3 2 A3 H 1 R4 2 A4 3 D4 0 H 1 R5 2 A5 3 D5 0 C 1 R6 2 A6 3 D6 0 C 3 R7 1 A7 2 D7 0 H 3 R8 1 A8 7 D8 0 C 6 R9 1 A9 2 D9 0 H 7 R10 3 A10 1 D10 0 H 9 R11 6 A11 1 D11 0 H 9 R12 6 A12 11 D12 0 Variables: R2 1.8392 R3 1.51621 R4 1.09261 R5 1.09261 R6 1.86906 R7 1.33162 R8 1.08866 R9 1.47265 R10 1.08628 R11 1.09961 R12 1.09961 A3 130.07597 A4 97.87789 A5 97.87993 A6 39.78869 A7 121.1126 A8 116.18192 A9 110.97931 A10 124.27826 A11 111.97077 A12 111.97174 D4 -124.81898 D5 124.82361 D6 0.00491 D7 -0.00412 D8 -179.99763 D9 -179.98605 D10 -179.9984 D11 -119.90022 D12 -120.21709 Adding A( 1, 6, 2) Coordinate has been modified. New value = 69.0265 Iteration 1 RMS(Cart)= .00016061 RMS(Int)= .00036290 Iteration 2 RMS(Cart)= .00000005 RMS(Int)= .00036290 Iteration 1 RMS(Cart)= .00012679 RMS(Int)= .00028495 Iteration 2 RMS(Cart)= .00010070 RMS(Int)= .00030730 Iteration 3 RMS(Cart)= .00007997 RMS(Int)= .00035190 Iteration 4 RMS(Cart)= .00006351 RMS(Int)= .00039888 Iteration 5 RMS(Cart)= .00005043 RMS(Int)= .00044116 Iteration 6 RMS(Cart)= .00004005 RMS(Int)= .00047704 Iteration 7 RMS(Cart)= .00003180 RMS(Int)= .00050667 Iteration 8 RMS(Cart)= .00002525 RMS(Int)= .00053079 Iteration 9 RMS(Cart)= .00002005 RMS(Int)= .00055028 Iteration 10 RMS(Cart)= .00001592 RMS(Int)= .00056593 Iteration 11 RMS(Cart)= .00001264 RMS(Int)= .00057847 Iteration 12 RMS(Cart)= .00001004 RMS(Int)= .00058848 Iteration 13 RMS(Cart)= .00000797 RMS(Int)= .00059647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! ------------------------ ------------------------- ! Name Definition Value Derivative Info. ! ----------------------------------------------------------------------------- ! R1 R(2,1) 1.8416 estimate D2E/DX2 ! ! R2 R(3,1) 1.5162 estimate D2E/DX2 ! ! R3 R(4,1) 1.0926 estimate D2E/DX2 ! ! R4 R(5,1) 1.0926 estimate D2E/DX2 ! ! R5 R(6,1) 1.8675 estimate D2E/DX2 ! ! R6 R(6,2) 1.2612 estimate D2E/DX2 ! ! R7 R(7,3) 1.3315 estimate D2E/DX2 ! ! R8 R(8,3) 1.0887 estimate D2E/DX2 ! ! R9 R(9,6) 1.4727 estimate D2E/DX2 ! ! R10 R(9,7) 1.5176 estimate D2E/DX2 ! ! R11 R(10,7) 1.0863 estimate D2E/DX2 ! ! R12 R(11,9) 1.0996 estimate D2E/DX2 ! ! R13 R(12,9) 1.0996 estimate D2E/DX2 ! ! A1 A(2,1,3) 130.0618 estimate D2E/DX2 ! ! A2 A(2,1,4) 97.8904 estimate D2E/DX2 ! ! A3 A(3,1,4) 110.1504 estimate D2E/DX2 ! ! A4 A(2,1,5) 97.8912 estimate D2E/DX2 ! ! A5 A(3,1,5) 110.151 estimate D2E/DX2 ! ! A6 A(4,1,5) 108.82 estimate D2E/DX2 ! ! A7 A(2,1,6) 39.7504 estimate D2E/DX2 ! ! A8 A(3,1,6) 90.3114 estimate D2E/DX2 ! ! A9 A(4,1,6) 117.8518 estimate D2E/DX2 ! ! A10 A(5,1,6) 117.8526 estimate D2E/DX2 ! ! A11 A(1,2,6) 71.2309 estimate D2E/DX2 ! ! A12 A(1,6,2) 69.0187 Frozen ! ! A13 A(1,3,7) 121.0981 estimate D2E/DX2 ! ! A14 A(1,3,8) 116.1892 estimate D2E/DX2 ! ! A15 A(7,3,8) 122.7127 estimate D2E/DX2 ! ! A16 A(1,6,9) 110.9986 estimate D2E/DX2 ! ! A17 A(3,7,9) 115.2008 estimate D2E/DX2 ! ! A18 A(6,9,7) 102.3911 estimate D2E/DX2 ! ! A19 A(3,7,10) 124.2888 estimate D2E/DX2 ! ! A20 A(9,7,10) 120.5104 estimate D2E/DX2 ! ! A21 A(6,9,11) 111.9778 estimate D2E/DX2 ! ! A22 A(7,9,11) 111.7745 estimate D2E/DX2 ! ! A23 A(6,9,12) 111.9753 estimate D2E/DX2 ! ! A24 A(7,9,12) 111.7732 estimate D2E/DX2 ! ! A25 A(11,9,12) 107.0378 estimate D2E/DX2 ! ! D1 D(6,2,1,3) -0.0009 estimate D2E/DX2 ! ! D2 D(6,2,1,4) -124.8173 estimate D2E/DX2 ! ! D3 D(6,2,1,5) 124.8175 estimate D2E/DX2 ! ! D4 D(7,3,1,2) -0.0041 estimate D2E/DX2 ! ! D5 D(7,3,1,4) 119.9721 estimate D2E/DX2 ! ! D6 D(7,3,1,5) -119.9823 estimate D2E/DX2 ! ! D7 D(7,3,1,6) -0.0046 estimate D2E/DX2 ! ! D8 D(8,3,1,2) 179.9974 estimate D2E/DX2 ! ! D9 D(8,3,1,4) -60.0264 estimate D2E/DX2 ! ! D10 D(8,3,1,5) 60.0192 estimate D2E/DX2 ! ! D11 D(8,3,1,6) 179.9969 estimate D2E/DX2 ! ! D12 D(2,6,1,3) 179.9993 estimate D2E/DX2 ! ! D13 D(2,6,1,4) 66.8894 estimate D2E/DX2 ! ! D14 D(2,6,1,5) -66.8898 estimate D2E/DX2 ! ! D15 D(9,6,1,2) -179.9932 estimate D2E/DX2 ! ! D16 D(9,6,1,3) 0.0061 estimate D2E/DX2 ! ! D17 D(9,6,1,4) -113.1038 estimate D2E/DX2 ! ! D18 D(9,6,1,5) 113.117 estimate D2E/DX2 ! ! D19 D(9,7,3,1) 0.002 estimate D2E/DX2 ! ! D20 D(9,7,3,8) -179.9997 estimate D2E/DX2 ! ! D21 D(10,7,3,1) -179.9975 estimate D2E/DX2 ! ! D22 D(10,7,3,8) 0.0009 estimate D2E/DX2 ! ! D23 D(7,9,2,1) -0.0014 estimate D2E/DX2 ! ! D24 D(11,9,2,1) -119.8884 estimate D2E/DX2 ! ! D25 D(12,9,2,1) 119.8805 estimate D2E/DX2 ! ! D26 D(7,9,6,1) -0.0056 estimate D2E/DX2 ! ! D27 D(11,9,6,1) -119.8886 estimate D2E/DX2 ! ! D28 D(12,9,6,1) 119.8747 estimate D2E/DX2 ! ! D29 D(6,9,7,3) 0.0029 estimate D2E/DX2 ! ! D30 D(6,9,7,10) -179.9976 estimate D2E/DX2 ! ! D31 D(11,9,7,3) 120.0277 estimate D2E/DX2 ! ! D32 D(11,9,7,10) -59.9728 estimate D2E/DX2 ! ! D33 D(12,9,7,3) -120.0182 estimate D2E/DX2 ! ! D34 D(12,9,7,10) 59.9813 estimate D2E/DX2 ! ----------------------------------------------------------------------------- Trust Radius=3.00E-01 FncErr=1.00E-07 GrdErr=1.00E-06 Number of steps in this run= 82 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 .000410 .000002 -.000102 2 6 .001169 -.000022 1.841493 3 6 1.160417 .000007 -.976413 4 1 -.617566 .888533 -.149828 5 1 -.617606 -.888496 -.149865 6 6 1.195152 -.000041 1.435197 7 6 2.420756 .000075 -.546954 8 1 .898961 -.000022 -2.033206 9 6 2.589504 .000098 .961190 10 1 3.289495 .000121 -1.199096 11 1 3.142742 -.883971 1.309753 12 1 3.142510 .884322 1.309729 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C .000000 2 C 1.841595 .000000 3 C 1.516179 3.047040 .000000 4 H 1.092611 2.266654 2.152660 .000000 5 H 1.092612 2.266667 2.152669 1.777029 .000000 6 C 1.867483 1.261218 2.411861 2.566674 2.566684 7 C 2.481355 3.399865 1.331499 3.190371 3.190436 8 H 2.222815 3.977352 1.088656 2.576140 2.576108 9 C 2.761791 2.733937 2.407612 3.508414 3.508503 10 H 3.500810 4.478646 2.140692 4.141903 4.141975 11 H 3.517297 3.306599 3.152394 4.405912 4.033698 12 H 3.517168 3.306487 3.152325 4.033422 4.405879 6 7 8 9 10 6 C .000000 7 C 2.330457 .000000 8 H 3.481028 2.127160 .000000 9 C 1.472718 1.517555 3.438655 .000000 10 H 3.365378 1.086276 2.531876 2.270864 .000000 11 H 2.142469 2.179486 4.122050 1.099612 2.664109 12 H 2.142439 2.179470 4.121989 1.099612 2.664135 11 12 11 H .000000 12 H 1.768293 .000000 Stoichiometry C6H6 Framework group C1[X(C6H6)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 -.906760 .964335 .000023 2 6 -1.846442 -.619480 .000005 3 6 .589143 1.211471 -.000021 4 1 -1.361620 1.408600 .888578 5 1 -1.361699 1.408684 -.888451 6 6 -.612381 -.879800 -.000064 7 6 1.453513 .198675 -.000002 8 1 .903947 2.253617 -.000043 9 6 .828533 -1.184210 .000019 10 1 2.533456 .315810 .000008 11 1 1.126204 -1.766382 -.884071 12 1 1.126079 -1.766274 .884222 ---------------------------------------------------------- Rotational constants (GHZ): 6.4914755 4.5768616 2.7777345 Isotopes: C-12,C-12,C-12,H-1,H-1,C-12,C-12,H-1,C-12,H-1,H-1,H-1 Standard basis: 6-31G(d) (6D, 7F) There are 102 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. 102 basis functions 192 primitive gaussians 21 alpha electrons 21 beta electrons nuclear repulsion energy 200.0901622655 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.229E-03 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) = -232.064842164 A.U. after 15 cycles Convg = .7903E-08 -V/T = 2.0095 S**2 = .0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.23974 -10.22689 -10.21146 -10.21056 -10.20130 Alpha occ. eigenvalues -- -10.17215 -.86569 -.76633 -.74497 -.64078 Alpha occ. eigenvalues -- -.56578 -.52250 -.46611 -.44460 -.43286 Alpha occ. eigenvalues -- -.41641 -.38147 -.34211 -.27565 -.24756 Alpha occ. eigenvalues -- -.24653 Alpha virt. eigenvalues -- .00400 .02691 .05776 .05848 .10749 Alpha virt. eigenvalues -- .12835 .13458 .15845 .16784 .18058 Alpha virt. eigenvalues -- .21475 .24655 .31730 .37955 .39941 Alpha virt. eigenvalues -- .48531 .51644 .52671 .55145 .57777 Alpha virt. eigenvalues -- .58682 .60287 .62357 .64163 .67518 Alpha virt. eigenvalues -- .69494 .70321 .75146 .76653 .80792 Alpha virt. eigenvalues -- .82952 .84464 .85145 .85945 .86851 Alpha virt. eigenvalues -- .87410 .90575 .94403 .97209 1.07069 Alpha virt. eigenvalues -- 1.08563 1.25301 1.29356 1.32995 1.37423 Alpha virt. eigenvalues -- 1.39663 1.45731 1.48365 1.61618 1.67020 Alpha virt. eigenvalues -- 1.75441 1.76280 1.80605 1.82775 1.89552 Alpha virt. eigenvalues -- 1.89972 1.98146 2.01120 2.04148 2.05391 Alpha virt. eigenvalues -- 2.10696 2.13370 2.28520 2.31233 2.31897 Alpha virt. eigenvalues -- 2.40368 2.42894 2.43364 2.51527 2.56797 Alpha virt. eigenvalues -- 2.60567 2.67724 2.82012 2.99260 3.19578 Alpha virt. eigenvalues -- 4.04901 4.12935 4.17487 4.27360 4.43748 Alpha virt. eigenvalues -- 4.66200 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.193106 .147576 .295698 .364368 .364369 .144319 2 C .147576 5.499439 -.020236 -.022281 -.022279 .773925 3 C .295698 -.020236 4.952971 -.036747 -.036746 -.057592 4 H .364368 -.022281 -.036747 .548079 -.041229 -.014964 5 H .364369 -.022279 -.036746 -.041229 .548076 -.014963 6 C .144319 .773925 -.057592 -.014964 -.014963 4.838778 7 C -.041673 .007557 .709491 -.000897 -.000895 -.025336 8 H -.043007 .000650 .358521 .000009 .000008 .002802 9 C -.058302 -.126893 -.021274 .001596 .001596 .271145 10 H .005780 -.000211 -.034788 -.000176 -.000176 .002691 11 H .002025 .000609 -.001636 -.000151 .000281 -.029069 12 H .002025 .000607 -.001636 .000282 -.000151 -.029078 7 8 9 10 11 12 1 C -.041673 -.043007 -.058302 .005780 .002025 .002025 2 C .007557 .000650 -.126893 -.000211 .000609 .000607 3 C .709491 .358521 -.021274 -.034788 -.001636 -.001636 4 H -.000897 .000009 .001596 -.000176 -.000151 .000282 5 H -.000895 .000008 .001596 -.000176 .000281 -.000151 6 C -.025336 .002802 .271145 .002691 -.029069 -.029078 7 C 4.869750 -.037415 .321725 .361081 -.028878 -.028882 8 H -.037415 .567113 .006824 -.004650 -.000159 -.000159 9 C .321725 .006824 5.315684 -.044651 .355380 .355390 10 H .361081 -.004650 -.044651 .569927 .000010 .000011 11 H -.028878 -.000159 .355380 .000010 .560595 -.043229 12 H -.028882 -.000159 .355390 .000011 -.043229 .560597 Total atomic charges: 1 1 C -.376284 2 C -.238464 3 C -.106025 4 H .202110 5 H .202109 6 C .137341 7 C -.105627 8 H .149464 9 C -.378220 10 H .145151 11 H .184221 12 H .184224 Sum of Mulliken charges= .00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C .027935 2 C -.238464 3 C .043439 4 H .000000 5 H .000000 6 C .137341 7 C .039523 8 H .000000 9 C -.009775 10 H .000000 11 H .000000 12 H .000000 Sum of Mulliken charges= .00000 Electronic spatial extent (au): = 468.8889 Charge= .0000 electrons Dipole moment (Debye): X= 3.5707 Y= 1.1380 Z= .0001 Tot= 3.7477 Quadrupole moment (Debye-Ang): XX= -41.4160 YY= -31.7197 ZZ= -36.3424 XY= -4.1413 XZ= .0000 YZ= -.0001 Octapole moment (Debye-Ang**2): XXX= 33.1509 YYY= 4.4473 ZZZ= .0007 XYY= 4.1815 XXY= 7.0721 XXZ= -.0002 XZZ= .9896 YZZ= .2715 YYZ= -.0002 XYZ= .0001 Hexadecapole moment (Debye-Ang**3): XXXX= -394.3993 YYYY= -238.8360 ZZZZ= -50.1042 XXXY= -18.2254 XXXZ= .0007 YYYX= -5.7253 YYYZ= -.0002 ZZZX= -.0002 ZZZY= -.0003 XXYY= -99.0523 XXZZ= -68.1112 YYZZ= -49.0050 XXYZ= .0001 YYXZ= -.0003 ZZXY= -6.9669 N-N= 2.000901622655E+02 E-N=-9.367720060278E+02 KE= 2.298764923227E+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -.000004810 -.000001960 .000052463 2 6 -.001836502 -.000002471 .000236842 3 6 -.000110129 .000000816 -.000100374 4 1 .000028939 .000006974 .000097947 5 1 .000029967 -.000006639 .000098686 6 6 .001799308 .000004016 -.000362028 7 6 .000154035 -.000001009 .000022509 8 1 .000004306 .000000636 -.000012940 9 6 -.000019003 .000000923 -.000082735 10 1 -.000013879 -.000000514 -.000006004 11 1 -.000017752 .000011547 .000027388 12 1 -.000014479 -.000012319 .000028247 ------------------------------------------------------------------- Cartesian Forces: Max .001836502 RMS .000437092 Internal Forces: Max .001519880 RMS .000204979 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- .00561 .00800 .01114 .01258 .01746 Eigenvalues --- .03935 .05363 .06304 .07144 .08409 Eigenvalues --- .08981 .09125 .09489 .13653 .16000 Eigenvalues --- .16000 .22031 .22769 .29348 .30340 Eigenvalues --- .33725 .33725 .34513 .34513 .34527 Eigenvalues --- .34968 .35247 .56438 .644351000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.10070101E-06. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= .00033708 RMS(Int)= .00000014 Iteration 2 RMS(Cart)= .00000009 RMS(Int)= .00000008 Iteration 1 RMS(Cart)= .00000635 RMS(Int)= .00001424 TrRot= .000000 .000000 .000000 .000000 .000000 .000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.48011 -.00015 .00000 .00032 .00035 3.48046 R2 2.86516 .00006 .00000 .00011 .00011 2.86527 R3 2.06474 -.00002 .00000 -.00007 -.00007 2.06467 R4 2.06474 -.00003 .00000 -.00007 -.00007 2.06466 R5 3.52903 .00020 .00000 -.00044 -.00047 3.52856 R6 2.38336 .00152 .00000 .00204 .00202 2.38538 R7 2.51617 .00009 .00000 .00014 .00014 2.51631 R8 2.05726 .00001 .00000 .00003 .00003 2.05729 R9 2.78303 .00001 .00000 .00007 .00008 2.78311 R10 2.86776 -.00001 .00000 .00002 .00002 2.86778 R11 2.05276 -.00001 .00000 -.00002 -.00002 2.05274 R12 2.07797 -.00001 .00000 -.00003 -.00003 2.07794 R13 2.07797 -.00001 .00000 -.00002 -.00002 2.07794 A1 2.27001 .00041 .00000 .00086 .00086 2.27086 A2 1.70851 -.00024 .00000 -.00079 -.00078 1.70773 A3 1.92249 .00000 .00000 .00021 .00021 1.92270 A4 1.70852 -.00024 .00000 -.00084 -.00083 1.70769 A5 1.92250 .00000 .00000 .00018 .00018 1.92268 A6 1.89927 .00002 .00000 .00025 .00025 1.89952 A7 .69377 .00045 .00000 .00063 .00063 .69440 A8 1.57623 -.00005 .00000 .00022 .00023 1.57646 A9 2.05690 .00001 .00000 -.00040 -.00040 2.05650 A10 2.05692 .00001 .00000 -.00037 -.00037 2.05655 A11 1.24321 -.00010 .00000 -.00063 -.00066 1.24256 A12 1.20460 -.00035 .00000 .00000 .00003 1.20463 A13 2.11356 .00004 .00000 -.00009 -.00009 2.11347 A14 2.02788 -.00002 .00000 .00004 .00004 2.02792 A15 2.14174 -.00002 .00000 .00005 .00005 2.14179 A16 1.93729 -.00001 .00000 -.00016 -.00016 1.93713 A17 2.01063 -.00003 .00000 -.00024 -.00024 2.01039 A18 1.78706 .00005 .00000 .00026 .00026 1.78732 A19 2.16925 -.00001 .00000 -.00002 -.00002 2.16923 A20 2.10330 .00004 .00000 .00026 .00026 2.10356 A21 1.95438 -.00003 .00000 -.00022 -.00022 1.95416 A22 1.95083 .00002 .00000 .00015 .00015 1.95098 A23 1.95434 -.00003 .00000 -.00020 -.00020 1.95414 A24 1.95081 .00002 .00000 .00015 .00015 1.95096 A25 1.86816 -.00002 .00000 -.00013 -.00012 1.86804 D1 -.00001 .00000 .00000 .00011 .00011 .00010 D2 -2.17847 -.00004 .00000 .00003 .00003 -2.17844 D3 2.17848 .00004 .00000 .00010 .00009 2.17857 D4 -.00007 .00000 .00000 .00005 .00005 -.00002 D5 2.09391 -.00001 .00000 -.00017 -.00017 2.09373 D6 -2.09409 .00001 .00000 .00038 .00038 -2.09370 D7 -.00008 .00000 .00000 .00012 .00012 .00004 D8 3.14155 .00000 .00000 .00000 .00000 3.14154 D9 -1.04766 -.00001 .00000 -.00023 -.00023 -1.04789 D10 1.04753 .00001 .00000 .00033 .00033 1.04786 D11 3.14154 .00000 .00000 .00007 .00007 3.14161 D12 3.14158 .00000 .00000 .00009 .00009 3.14167 D13 1.16744 .00003 .00000 -.00019 -.00019 1.16725 D14 -1.16745 -.00003 .00000 .00034 .00034 -1.16711 D15 -3.14147 .00000 .00000 -.00024 -.00024 -3.14171 D16 .00011 .00000 .00000 -.00015 -.00015 -.00004 D17 -1.97403 .00003 .00000 -.00043 -.00043 -1.97446 D18 1.97426 -.00003 .00000 .00010 .00011 1.97437 D19 .00003 .00000 .00000 -.00006 -.00006 -.00003 D20 -3.14159 .00000 .00000 .00000 .00000 -3.14159 D21 -3.14155 .00000 .00000 -.00006 -.00006 -3.14161 D22 .00002 .00000 .00000 .00000 .00000 .00001 D23 -.00002 .00000 .00000 -.00002 -.00002 -.00004 D24 -2.09245 .00002 .00000 -.00017 -.00018 -2.09262 D25 2.09231 -.00002 .00000 .00023 .00024 2.09255 D26 -.00010 .00000 .00000 .00013 .00013 .00003 D27 -2.09245 -.00003 .00000 -.00009 -.00009 -2.09254 D28 2.09221 .00004 .00000 .00036 .00036 2.09257 D29 .00005 .00000 .00000 -.00006 -.00006 -.00001 D30 -3.14155 .00000 .00000 -.00006 -.00006 -3.14161 D31 2.09488 .00000 .00000 -.00010 -.00010 2.09478 D32 -1.04672 .00000 .00000 -.00010 -.00010 -1.04682 D33 -2.09471 .00000 .00000 -.00005 -.00005 -2.09476 D34 1.04687 .00000 .00000 -.00005 -.00005 1.04682 Item Value Threshold Converged? Maximum Force .001324 .000450 NO RMS Force .000185 .000300 YES Maximum Displacement .001999 .001800 NO RMS Displacement .000337 .001200 YES Predicted change in Energy=-2.030088E-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 -1.271798 -.000032 -.366132 2 6 -1.272341 -.000083 1.475651 3 6 -.111893 .000017 -1.342655 4 1 -1.889808 .888502 -.515427 5 1 -1.889720 -.888624 -.515438 6 6 -.077325 .000067 1.069071 7 6 1.148544 .000053 -.913249 8 1 -.373472 -.000007 -2.399436 9 6 1.317025 .000080 .594936 10 1 2.017221 .000073 -1.565455 11 1 1.870072 -.883987 .943761 12 1 1.870016 .884203 .943714 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C .000000 2 C 1.841783 .000000 3 C 1.516238 3.047866 .000000 4 H 1.092574 2.266107 2.152834 .000000 5 H 1.092573 2.266075 2.152821 1.777126 .000000 6 C 1.867236 1.262287 2.411974 2.566134 2.566166 7 C 2.481409 3.401107 1.331575 3.190484 3.190462 8 H 2.222907 3.977973 1.088673 2.576473 2.576451 9 C 2.761459 2.735045 2.407502 3.507987 3.507982 10 H 3.500860 4.479905 2.140740 4.142070 4.142041 11 H 3.516893 3.307408 3.152356 4.405410 4.033028 12 H 3.516897 3.307465 3.152338 4.033037 4.405412 6 7 8 9 10 6 C .000000 7 C 2.330740 .000000 8 H 3.481127 2.127272 .000000 9 C 1.472758 1.517566 3.438611 .000000 10 H 3.365688 1.086266 2.531983 2.271027 .000000 11 H 2.142337 2.179591 4.122121 1.099597 2.664466 12 H 2.142324 2.179577 4.122102 1.099599 2.664448 11 12 11 H .000000 12 H 1.768190 .000000 Stoichiometry C6H6 Framework group C1[X(C6H6)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 -.906034 .964590 .000010 2 6 -1.847762 -.618228 -.000043 3 6 .590019 1.211175 .000005 4 1 -1.360907 1.408734 .888573 5 1 -1.360897 1.408743 -.888552 6 6 -.612805 -.879478 .000050 7 6 1.453969 .197922 -.000018 8 1 .905258 2.253209 -.000005 9 6 .828013 -1.184534 -.000001 10 1 2.533952 .314577 -.000039 11 1 1.125075 -1.766983 -.884094 12 1 1.125123 -1.766959 .884095 ---------------------------------------------------------- Rotational constants (GHZ): 6.4928828 4.5743803 2.7770775 Isotopes: C-12,C-12,C-12,H-1,H-1,C-12,C-12,H-1,C-12,H-1,H-1,H-1 Standard basis: 6-31G(d) (6D, 7F) There are 102 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. 102 basis functions 192 primitive gaussians 21 alpha electrons 21 beta electrons nuclear repulsion energy 200.0693887205 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.232E-03 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) = -232.064844640 A.U. after 9 cycles Convg = .2873E-08 -V/T = 2.0095 S**2 = .0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 .000066607 .000001420 .000035633 2 6 -.000258424 .000002436 -.000112509 3 6 -.000074017 -.000001328 -.000080807 4 1 .000016092 .000011486 .000040791 5 1 .000015432 -.000012173 .000041069 6 6 .000186820 -.000006707 .000054174 7 6 .000029010 .000000079 .000041067 8 1 .000009440 .000000329 -.000000996 9 6 .000010816 .000006171 -.000052732 10 1 -.000002084 -.000000107 .000002784 11 1 -.000000586 -.000003530 .000015913 12 1 .000000894 .000001923 .000015614 ------------------------------------------------------------------- Cartesian Forces: Max .000258424 RMS .000063521 Internal Forces: Max .000183962 RMS .000036245 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 2 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 1 2 Trust test= 1.22E+00 RLast= 3.05E-03 DXMaxT set to 3.00E-01 Eigenvalues --- .00561 .00800 .01114 .01258 .01746 Eigenvalues --- .03934 .05361 .06289 .07134 .08367 Eigenvalues --- .08660 .09127 .09490 .13379 .15983 Eigenvalues --- .16000 .21291 .22226 .29275 .30370 Eigenvalues --- .33725 .33729 .34401 .34513 .34521 Eigenvalues --- .34970 .35246 .56224 .632131000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.35523490E-07. Quartic linear search produced a step of .13280. Iteration 1 RMS(Cart)= .00022755 RMS(Int)= .00000007 Iteration 2 RMS(Cart)= .00000007 RMS(Int)= .00000003 Iteration 1 RMS(Cart)= .00000487 RMS(Int)= .00001092 TrRot= .000000 .000000 .000000 .000000 .000000 .000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.48046 -.00012 .00005 -.00020 -.00013 3.48034 R2 2.86527 -.00002 .00001 -.00010 -.00009 2.86519 R3 2.06467 -.00001 -.00001 -.00001 -.00002 2.06465 R4 2.06466 .00000 -.00001 .00000 -.00001 2.06465 R5 3.52856 .00004 -.00006 -.00025 -.00033 3.52823 R6 2.38538 .00018 .00027 -.00003 .00022 2.38560 R7 2.51631 .00003 .00002 .00002 .00004 2.51635 R8 2.05729 .00000 .00000 -.00001 .00000 2.05729 R9 2.78311 .00004 .00001 .00013 .00014 2.78325 R10 2.86778 .00000 .00000 .00000 .00000 2.86778 R11 2.05274 .00000 .00000 -.00001 -.00001 2.05273 R12 2.07794 .00001 .00000 .00003 .00003 2.07796 R13 2.07794 .00001 .00000 .00003 .00002 2.07797 A1 2.27086 .00011 .00011 .00030 .00042 2.27128 A2 1.70773 -.00006 -.00010 -.00029 -.00039 1.70734 A3 1.92270 -.00001 .00003 -.00006 -.00003 1.92266 A4 1.70769 -.00006 -.00011 -.00013 -.00024 1.70745 A5 1.92268 -.00001 .00002 .00004 .00007 1.92275 A6 1.89952 .00002 .00003 .00011 .00014 1.89966 A7 .69440 .00006 .00008 .00004 .00012 .69452 A8 1.57646 .00005 .00003 .00027 .00030 1.57676 A9 2.05650 -.00002 -.00005 -.00010 -.00015 2.05635 A10 2.05655 -.00002 -.00005 -.00022 -.00027 2.05627 A11 1.24256 .00003 -.00009 -.00004 -.00014 1.24242 A12 1.20463 -.00009 .00000 .00000 .00003 1.20466 A13 2.11347 -.00003 -.00001 -.00021 -.00022 2.11325 A14 2.02792 .00002 .00001 .00011 .00012 2.02804 A15 2.14179 .00002 .00001 .00009 .00010 2.14189 A16 1.93713 -.00005 -.00002 -.00017 -.00019 1.93694 A17 2.01039 .00001 -.00003 .00005 .00001 2.01041 A18 1.78732 .00002 .00003 .00006 .00010 1.78742 A19 2.16923 -.00001 .00000 -.00005 -.00005 2.16918 A20 2.10356 .00000 .00003 .00000 .00004 2.10360 A21 1.95416 -.00001 -.00003 -.00003 -.00006 1.95410 A22 1.95098 .00000 .00002 -.00005 -.00003 1.95096 A23 1.95414 -.00001 -.00003 .00003 .00000 1.95414 A24 1.95096 .00000 .00002 .00001 .00003 1.95099 A25 1.86804 -.00001 -.00002 -.00003 -.00004 1.86799 D1 .00010 .00000 .00001 -.00038 -.00037 -.00027 D2 -2.17844 .00000 .00000 -.00020 -.00019 -2.17864 D3 2.17857 .00000 .00001 -.00023 -.00022 2.17835 D4 -.00002 .00000 .00001 -.00019 -.00018 -.00021 D5 2.09373 -.00001 -.00002 -.00044 -.00047 2.09327 D6 -2.09370 .00001 .00005 -.00032 -.00027 -2.09397 D7 .00004 .00000 .00002 -.00044 -.00042 -.00038 D8 3.14154 .00000 .00000 -.00003 -.00003 3.14152 D9 -1.04789 -.00001 -.00003 -.00028 -.00031 -1.04819 D10 1.04786 .00001 .00004 -.00015 -.00011 1.04776 D11 3.14161 .00000 .00001 -.00027 -.00026 3.14134 D12 3.14167 .00000 .00001 -.00029 -.00028 3.14139 D13 1.16725 -.00001 -.00003 -.00035 -.00038 1.16687 D14 -1.16711 .00001 .00005 -.00014 -.00009 -1.16720 D15 -3.14171 .00000 -.00003 .00088 .00085 -3.14086 D16 -.00004 .00000 -.00002 .00059 .00057 .00052 D17 -1.97446 -.00001 -.00006 .00053 .00047 -1.97399 D18 1.97437 .00001 .00001 .00074 .00075 1.97512 D19 -.00003 .00000 -.00001 .00017 .00017 .00014 D20 -3.14159 .00000 .00000 .00000 .00000 -3.14159 D21 -3.14161 .00000 -.00001 .00013 .00012 -3.14149 D22 .00001 .00000 .00000 -.00005 -.00005 -.00004 D23 -.00004 .00000 .00000 .00001 .00001 -.00003 D24 -2.09262 .00001 -.00002 -.00009 -.00012 -2.09274 D25 2.09255 -.00001 .00003 -.00011 -.00008 2.09247 D26 .00003 .00000 .00002 -.00054 -.00052 -.00049 D27 -2.09254 -.00001 -.00001 -.00051 -.00052 -2.09307 D28 2.09257 .00001 .00005 -.00047 -.00043 2.09215 D29 -.00001 .00000 -.00001 .00029 .00028 .00027 D30 -3.14161 .00000 -.00001 .00033 .00033 -3.14128 D31 2.09478 .00000 -.00001 .00027 .00026 2.09504 D32 -1.04682 .00000 -.00001 .00032 .00031 -1.04652 D33 -2.09476 .00000 -.00001 .00022 .00021 -2.09455 D34 1.04682 .00000 -.00001 .00026 .00025 1.04707 Item Value Threshold Converged? Maximum Force .000133 .000450 YES RMS Force .000028 .000300 YES Maximum Displacement .000945 .001800 YES RMS Displacement .000228 .001200 YES Predicted change in Energy=-9.526226E-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ------------------------ ------------------------- ! Name Definition Value Derivative Info. ! ----------------------------------------------------------------------------- ! R1 R(2,1) 1.8418 -DE/DX = -0.0001 ! ! R2 R(3,1) 1.5162 -DE/DX = 0. ! ! R3 R(4,1) 1.0926 -DE/DX = 0. ! ! R4 R(5,1) 1.0926 -DE/DX = 0. ! ! R5 R(6,1) 1.8672 -DE/DX = 0. ! ! R6 R(6,2) 1.2623 -DE/DX = 0.0002 ! ! R7 R(7,3) 1.3316 -DE/DX = 0. ! ! R8 R(8,3) 1.0887 -DE/DX = 0. ! ! R9 R(9,6) 1.4728 -DE/DX = 0. ! ! R10 R(9,7) 1.5176 -DE/DX = 0. ! ! R11 R(10,7) 1.0863 -DE/DX = 0. ! ! R12 R(11,9) 1.0996 -DE/DX = 0. ! ! R13 R(12,9) 1.0996 -DE/DX = 0. ! ! A1 A(2,1,3) 130.1109 -DE/DX = 0.0001 ! ! A2 A(2,1,4) 97.8454 -DE/DX = -0.0001 ! ! A3 A(3,1,4) 110.1623 -DE/DX = 0. ! ! A4 A(2,1,5) 97.8434 -DE/DX = -0.0001 ! ! A5 A(3,1,5) 110.1614 -DE/DX = 0. ! ! A6 A(4,1,5) 108.8343 -DE/DX = 0. ! ! A7 A(2,1,6) 39.7864 -DE/DX = 0.0001 ! ! A8 A(3,1,6) 90.3245 -DE/DX = 0. ! ! A9 A(4,1,6) 117.8287 -DE/DX = 0. ! ! A10 A(5,1,6) 117.8314 -DE/DX = 0. ! ! A11 A(1,2,6) 71.1933 -DE/DX = 0. ! ! A12 A(1,6,2) 69.0203 -DE/DX = -0.0001 ! ! A13 A(1,3,7) 121.093 -DE/DX = 0. ! ! A14 A(1,3,8) 116.1914 -DE/DX = 0. ! ! A15 A(7,3,8) 122.7156 -DE/DX = 0. ! ! A16 A(1,6,9) 110.9894 -DE/DX = -0.0001 ! ! A17 A(3,7,9) 115.1871 -DE/DX = 0. ! ! A18 A(6,9,7) 102.406 -DE/DX = 0. ! ! A19 A(3,7,10) 124.2877 -DE/DX = 0. ! ! A20 A(9,7,10) 120.5252 -DE/DX = 0. ! ! A21 A(6,9,11) 111.9651 -DE/DX = 0. ! ! A22 A(7,9,11) 111.783 -DE/DX = 0. ! ! A23 A(6,9,12) 111.9639 -DE/DX = 0. ! ! A24 A(7,9,12) 111.7818 -DE/DX = 0. ! ! A25 A(11,9,12) 107.0307 -DE/DX = 0. ! ! D1 D(6,2,1,3) 0.0056 -DE/DX = 0. ! ! D2 D(6,2,1,4) -124.8155 -DE/DX = 0. ! ! D3 D(6,2,1,5) 124.8229 -DE/DX = 0. ! ! D4 D(7,3,1,2) -0.0013 -DE/DX = 0. ! ! D5 D(7,3,1,4) 119.9621 -DE/DX = 0. ! ! D6 D(7,3,1,5) -119.9603 -DE/DX = 0. ! ! D7 D(7,3,1,6) 0.0023 -DE/DX = 0. ! ! D8 D(8,3,1,2) 179.9972 -DE/DX = 0. ! ! D9 D(8,3,1,4) -60.0394 -DE/DX = 0. ! ! D10 D(8,3,1,5) 60.0381 -DE/DX = 0. ! ! D11 D(8,3,1,6) 180.0007 -DE/DX = 0. ! ! D12 D(2,6,1,3) 180.0043 -DE/DX = 0. ! ! D13 D(2,6,1,4) 66.8783 -DE/DX = 0. ! ! D14 D(2,6,1,5) -66.8702 -DE/DX = 0. ! ! D15 D(9,6,1,2) -180.0067 -DE/DX = 0. ! ! D16 D(9,6,1,3) -0.0024 -DE/DX = 0. ! ! D17 D(9,6,1,4) -113.1284 -DE/DX = 0. ! ! D18 D(9,6,1,5) 113.1231 -DE/DX = 0. ! ! D19 D(9,7,3,1) -0.0016 -DE/DX = 0. ! ! D20 D(9,7,3,8) -179.9999 -DE/DX = 0. ! ! D21 D(10,7,3,1) -180.001 -DE/DX = 0. ! ! D22 D(10,7,3,8) 0.0007 -DE/DX = 0. ! ! D23 D(7,9,2,1) -0.0023 -DE/DX = 0. ! ! D24 D(11,9,2,1) -119.8985 -DE/DX = 0. ! ! D25 D(12,9,2,1) 119.8942 -DE/DX = 0. ! ! D26 D(7,9,6,1) 0.0018 -DE/DX = 0. ! ! D27 D(11,9,6,1) -119.8939 -DE/DX = 0. ! ! D28 D(12,9,6,1) 119.8956 -DE/DX = 0. ! ! D29 D(6,9,7,3) -0.0005 -DE/DX = 0. ! ! D30 D(6,9,7,10) -180.001 -DE/DX = 0. ! ! D31 D(11,9,7,3) 120.0221 -DE/DX = 0. ! ! D32 D(11,9,7,10) -59.9784 -DE/DX = 0. ! ! D33 D(12,9,7,3) -120.021 -DE/DX = 0. ! ! D34 D(12,9,7,10) 59.9784 -DE/DX = 0. ! ----------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 -1.271740 -.000050 -.366071 2 6 -1.272283 -.000101 1.475712 3 6 -.111836 -.000002 -1.342595 4 1 -1.889750 .888484 -.515366 5 1 -1.889662 -.888642 -.515377 6 6 -.077268 .000048 1.069132 7 6 1.148602 .000035 -.913188 8 1 -.373415 -.000026 -2.399376 9 6 1.317082 .000062 .594997 10 1 2.017279 .000054 -1.565394 11 1 1.870129 -.884005 .943822 12 1 1.870074 .884185 .943775 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C .000000 2 C 1.841783 .000000 3 C 1.516238 3.047866 .000000 4 H 1.092574 2.266107 2.152834 .000000 5 H 1.092573 2.266075 2.152821 1.777126 .000000 6 C 1.867236 1.262287 2.411974 2.566134 2.566166 7 C 2.481409 3.401107 1.331575 3.190484 3.190462 8 H 2.222907 3.977973 1.088673 2.576473 2.576451 9 C 2.761459 2.735045 2.407502 3.507987 3.507982 10 H 3.500860 4.479905 2.140740 4.142070 4.142041 11 H 3.516893 3.307408 3.152356 4.405410 4.033028 12 H 3.516897 3.307465 3.152338 4.033037 4.405412 6 7 8 9 10 6 C .000000 7 C 2.330740 .000000 8 H 3.481127 2.127272 .000000 9 C 1.472758 1.517566 3.438611 .000000 10 H 3.365688 1.086266 2.531983 2.271027 .000000 11 H 2.142337 2.179591 4.122121 1.099597 2.664466 12 H 2.142324 2.179577 4.122102 1.099599 2.664448 11 12 11 H .000000 12 H 1.768190 .000000 Stoichiometry C6H6 Framework group C1[X(C6H6)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 -.906034 .964590 .000010 2 6 -1.847762 -.618228 -.000043 3 6 .590019 1.211175 .000005 4 1 -1.360907 1.408734 .888573 5 1 -1.360897 1.408743 -.888552 6 6 -.612805 -.879478 .000050 7 6 1.453969 .197922 -.000018 8 1 .905258 2.253209 -.000005 9 6 .828013 -1.184534 -.000001 10 1 2.533952 .314577 -.000039 11 1 1.125075 -1.766983 -.884094 12 1 1.125123 -1.766959 .884095 ---------------------------------------------------------- Rotational constants (GHZ): 6.4928828 4.5743803 2.7770775 Isotopes: C-12,C-12,C-12,H-1,H-1,C-12,C-12,H-1,C-12,H-1,H-1,H-1 Standard basis: 6-31G(d) (6D, 7F) There are 102 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. 102 basis functions 192 primitive gaussians 21 alpha electrons 21 beta electrons nuclear repulsion energy 200.0693887205 Hartrees. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.23967 -10.22689 -10.21148 -10.21058 -10.20147 Alpha occ. eigenvalues -- -10.17245 -.86564 -.76624 -.74491 -.64067 Alpha occ. eigenvalues -- -.56580 -.52248 -.46609 -.44458 -.43285 Alpha occ. eigenvalues -- -.41640 -.38149 -.34198 -.27562 -.24768 Alpha occ. eigenvalues -- -.24639 Alpha virt. eigenvalues -- .00396 .02693 .05750 .05834 .10742 Alpha virt. eigenvalues -- .12837 .13455 .15844 .16789 .18052 Alpha virt. eigenvalues -- .21460 .24652 .31734 .37934 .39941 Alpha virt. eigenvalues -- .48538 .51651 .52674 .55149 .57784 Alpha virt. eigenvalues -- .58682 .60281 .62358 .64160 .67508 Alpha virt. eigenvalues -- .69485 .70320 .75132 .76647 .80780 Alpha virt. eigenvalues -- .82938 .84452 .85141 .85934 .86855 Alpha virt. eigenvalues -- .87408 .90577 .94380 .97166 1.07053 Alpha virt. eigenvalues -- 1.08542 1.25286 1.29330 1.32993 1.37422 Alpha virt. eigenvalues -- 1.39644 1.45718 1.48366 1.61617 1.67002 Alpha virt. eigenvalues -- 1.75460 1.76291 1.80591 1.82772 1.89507 Alpha virt. eigenvalues -- 1.89965 1.98118 2.01098 2.04116 2.05377 Alpha virt. eigenvalues -- 2.10678 2.13347 2.28523 2.31242 2.31913 Alpha virt. eigenvalues -- 2.40338 2.42884 2.43325 2.51492 2.56784 Alpha virt. eigenvalues -- 2.60471 2.67610 2.81991 2.99231 3.19445 Alpha virt. eigenvalues -- 4.04884 4.12898 4.17487 4.27350 4.43740 Alpha virt. eigenvalues -- 4.66142 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.193448 .147394 .295672 .364374 .364373 .144352 2 C .147394 5.499096 -.020090 -.022319 -.022321 .772897 3 C .295672 -.020090 4.952911 -.036701 -.036701 -.057612 4 H .364374 -.022319 -.036701 .548043 -.041220 -.014994 5 H .364373 -.022321 -.036701 -.041220 .548041 -.014993 6 C .144352 .772897 -.057612 -.014994 -.014993 4.840572 7 C -.041647 .007526 .709384 -.000895 -.000896 -.025340 8 H -.043009 .000649 .358544 .000005 .000005 .002803 9 C -.058401 -.126086 -.021286 .001601 .001601 .271300 10 H .005778 -.000209 -.034795 -.000175 -.000175 .002696 11 H .002029 .000598 -.001637 -.000151 .000282 -.029111 12 H .002029 .000600 -.001638 .000282 -.000151 -.029109 7 8 9 10 11 12 1 C -.041647 -.043009 -.058401 .005778 .002029 .002029 2 C .007526 .000649 -.126086 -.000209 .000598 .000600 3 C .709384 .358544 -.021286 -.034795 -.001637 -.001638 4 H -.000895 .000005 .001601 -.000175 -.000151 .000282 5 H -.000896 .000005 .001601 -.000175 .000282 -.000151 6 C -.025340 .002803 .271300 .002696 -.029111 -.029109 7 C 4.869738 -.037424 .321787 .361078 -.028874 -.028874 8 H -.037424 .567100 .006823 -.004647 -.000159 -.000159 9 C .321787 .006823 5.314692 -.044638 .355399 .355390 10 H .361078 -.004647 -.044638 .569898 .000012 .000012 11 H -.028874 -.000159 .355399 .000012 .560634 -.043245 12 H -.028874 -.000159 .355390 .000012 -.043245 .560644 Total atomic charges: 1 1 C -.376391 2 C -.237735 3 C -.106052 4 H .202150 5 H .202154 6 C .136540 7 C -.105562 8 H .149469 9 C -.378182 10 H .145166 11 H .184223 12 H .184219 Sum of Mulliken charges= .00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C .027913 2 C -.237735 3 C .043418 4 H .000000 5 H .000000 6 C .136540 7 C .039604 8 H .000000 9 C -.009740 10 H .000000 11 H .000000 12 H .000000 Sum of Mulliken charges= .00000 Electronic spatial extent (au): = 468.9677 Charge= .0000 electrons Dipole moment (Debye): X= 3.5703 Y= 1.1350 Z= .0000 Tot= 3.7464 Quadrupole moment (Debye-Ang): XX= -41.4193 YY= -31.7192 ZZ= -36.3459 XY= -4.1321 XZ= -.0002 YZ= .0000 Octapole moment (Debye-Ang**2): XXX= 33.1732 YYY= 4.4381 ZZZ= .0000 XYY= 4.1788 XXY= 7.0546 XXZ= .0005 XZZ= .9924 YZZ= .2733 YYZ= -.0002 XYZ= .0001 Hexadecapole moment (Debye-Ang**3): XXXX= -394.6244 YYYY= -238.7973 ZZZZ= -50.1105 XXXY= -18.1774 XXXZ= -.0023 YYYX= -5.7060 YYYZ= .0002 ZZZX= -.0002 ZZZY= .0001 XXYY= -99.0583 XXZZ= -68.1523 YYZZ= -48.9969 XXYZ= -.0003 YYXZ= -.0001 ZZXY= -6.9650 N-N= 2.000693887205E+02 E-N=-9.367274348323E+02 KE= 2.298729100588E+02 Final structure in terms of initial Z-matrix: C C,1,R2 C,1,R3,2,A3 H,1,R4,2,A4,3,D4,0 H,1,R5,2,A5,3,D5,0 C,1,R6,2,A6,3,D6,0 C,3,R7,1,A7,2,D7,0 H,3,R8,1,A8,7,D8,0 C,6,R9,1,A9,2,D9,0 H,7,R10,3,A10,1,D10,0 H,9,R11,6,A11,1,D11,0 H,9,R12,6,A12,11,D12,0 Variables: R2=1.84178277 R3=1.51623774 R4=1.09257389 R5=1.09257293 R6=1.86723617 R7=1.33157493 R8=1.08867339 R9=1.47275818 R10=1.0862656 R11=1.09959731 R12=1.09959938 A3=130.11091513 A4=97.84544155 A5=97.84338408 A6=39.78640254 A7=121.09300586 A8=116.19135787 A9=110.98941256 A10=124.2876637 A11=111.96508159 A12=111.96390269 D4=-124.82112098 D5=124.8173717 D6=-0.00557305 D7=-0.00127881 D8=179.99843127 D9=179.99331961 D10=179.99899116 D11=-119.89393328 D12=-120.21050606 1|1|GINC-UNK|FOpt|RB3LYP|6-31G(d)|C6H6|PCUSER|03-Apr-1997|0||# HF/6-31 G* B3LYP OPT=ADDREDUNDANT||Candidate dimer deposition tool, guessed tr ansition state||0,1|C,-1.2717401542,-0.0000500163,-0.3660709912|C,-1.2 722831603,-0.0001012499,1.4757117004|C,-0.1118355807,-0.0000017354,-1. 3425945482|H,-1.8897501999,0.8884837269,-0.5153662388|H,-1.8896622193, -0.8886420172,-0.51537665|C,-0.0772677471,0.0000480442,1.0691316352|C, 1.1486016629,0.0000347246,-0.9131882612|H,-0.3734146087,-0.0000256581, -2.3993755812|C,1.3170824774,0.000061912,0.594996517|H,2.0172788241,0. 0000542308,-1.565394467|H,1.8701291617,-0.8840050052,0.9438221005|H,1. 8700740537,0.8841846467,0.9437745243||Version=x86-Win32-G94RevD.5|HF=- 232.0648446|RMSD=2.873e-009|RMSF=6.352e-005|Dipole=0.9791702,0.0000559 ,-1.1016768|PG=C01 [X(C6H6)]||@ WE LOSE BECAUSE WE WIN GAMBLERS, RECOLLECTING WHICH, TOSS THEIR DICE AGAIN.... EMILY DICKINSON BOLTS OF MELODY NO. 533 Job cpu time: 0 days 6 hours 15 minutes 40.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 94