Entering Gaussian System, Link 0=g03 Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-21043.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 21044. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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 FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- 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 03, Revision C.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, 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, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA64L-G03RevC.02 12-Jun-2004 4-Oct-2006 ****************************************** %mem=1gb %nproc=10 Will use up to 10 processors via shared memory. %chk=temp.chk --------------------------------- #t b3lyp/6-31g* opt=(gdiis,loose) --------------------------------- ------------- Benzoate_3480 ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O -0.6935 -2.8267 0.4385 O -2.2748 -1.9226 -0.5191 C -1.1515 -1.8 -0.0512 C -0.4624 -0.5903 -0.0637 C 0.9547 -0.5556 -0.0575 C -1.1472 0.6507 -0.0774 C 1.6593 0.6627 -0.0585 C -0.4491 1.8727 -0.0709 C 0.9559 1.8786 -0.0623 H 0.0869 -2.8275 0.8469 H 1.5049 -1.4192 -0.0608 H -2.1711 0.688 -0.0793 H 2.6824 0.665 -0.0567 H -0.9609 2.759 -0.0692 H 1.4664 2.7653 -0.0587 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.2262 estimate D2E/DX2 ! ! R2 R(1,10) 0.8808 estimate D2E/DX2 ! ! R3 R(2,3) 1.223 estimate D2E/DX2 ! ! R4 R(3,4) 1.3923 estimate D2E/DX2 ! ! R5 R(4,5) 1.4175 estimate D2E/DX2 ! ! R6 R(4,6) 1.4175 estimate D2E/DX2 ! ! R7 R(5,7) 1.4074 estimate D2E/DX2 ! ! R8 R(5,11) 1.024 estimate D2E/DX2 ! ! R9 R(6,8) 1.4074 estimate D2E/DX2 ! ! R10 R(6,12) 1.0246 estimate D2E/DX2 ! ! R11 R(7,9) 1.4047 estimate D2E/DX2 ! ! R12 R(7,13) 1.0231 estimate D2E/DX2 ! ! R13 R(8,9) 1.405 estimate D2E/DX2 ! ! R14 R(8,14) 1.0235 estimate D2E/DX2 ! ! R15 R(9,15) 1.0232 estimate D2E/DX2 ! ! A1 A(3,1,10) 121.121 estimate D2E/DX2 ! ! A2 A(1,3,2) 114.324 estimate D2E/DX2 ! ! A3 A(1,3,4) 123.1071 estimate D2E/DX2 ! ! A4 A(2,3,4) 122.5653 estimate D2E/DX2 ! ! A5 A(3,4,5) 121.0662 estimate D2E/DX2 ! ! A6 A(3,4,6) 121.4445 estimate D2E/DX2 ! ! A7 A(5,4,6) 117.4888 estimate D2E/DX2 ! ! A8 A(4,5,7) 121.445 estimate D2E/DX2 ! ! A9 A(4,5,11) 121.0971 estimate D2E/DX2 ! ! A10 A(7,5,11) 117.4556 estimate D2E/DX2 ! ! A11 A(4,6,8) 121.3662 estimate D2E/DX2 ! ! A12 A(4,6,12) 120.9763 estimate D2E/DX2 ! ! A13 A(8,6,12) 117.6522 estimate D2E/DX2 ! ! A14 A(5,7,9) 119.9077 estimate D2E/DX2 ! ! A15 A(5,7,13) 120.1715 estimate D2E/DX2 ! ! A16 A(9,7,13) 119.9208 estimate D2E/DX2 ! ! A17 A(6,8,9) 119.9798 estimate D2E/DX2 ! ! A18 A(6,8,14) 120.2572 estimate D2E/DX2 ! ! A19 A(9,8,14) 119.7626 estimate D2E/DX2 ! ! A20 A(7,9,8) 119.8092 estimate D2E/DX2 ! ! A21 A(7,9,15) 120.0193 estimate D2E/DX2 ! ! A22 A(8,9,15) 120.1715 estimate D2E/DX2 ! ! D1 D(10,1,3,2) -175.998 estimate D2E/DX2 ! ! D2 D(10,1,3,4) 3.3309 estimate D2E/DX2 ! ! D3 D(1,3,4,5) 27.491 estimate D2E/DX2 ! ! D4 D(1,3,4,6) -152.241 estimate D2E/DX2 ! ! D5 D(2,3,4,5) -153.2346 estimate D2E/DX2 ! ! D6 D(2,3,4,6) 27.0334 estimate D2E/DX2 ! ! D7 D(3,4,5,7) -179.4494 estimate D2E/DX2 ! ! D8 D(3,4,5,11) 1.1183 estimate D2E/DX2 ! ! D9 D(6,4,5,7) 0.2929 estimate D2E/DX2 ! ! D10 D(6,4,5,11) -179.1393 estimate D2E/DX2 ! ! D11 D(3,4,6,8) 179.0881 estimate D2E/DX2 ! ! D12 D(3,4,6,12) -0.0558 estimate D2E/DX2 ! ! D13 D(5,4,6,8) -0.6532 estimate D2E/DX2 ! ! D14 D(5,4,6,12) -179.7971 estimate D2E/DX2 ! ! D15 D(4,5,7,9) 0.1632 estimate D2E/DX2 ! ! D16 D(4,5,7,13) -179.8216 estimate D2E/DX2 ! ! D17 D(11,5,7,9) 179.6154 estimate D2E/DX2 ! ! D18 D(11,5,7,13) -0.3695 estimate D2E/DX2 ! ! D19 D(4,6,8,9) 0.5577 estimate D2E/DX2 ! ! D20 D(4,6,8,14) -179.2343 estimate D2E/DX2 ! ! D21 D(12,6,8,9) 179.7291 estimate D2E/DX2 ! ! D22 D(12,6,8,14) -0.0629 estimate D2E/DX2 ! ! D23 D(5,7,9,8) -0.2732 estimate D2E/DX2 ! ! D24 D(5,7,9,15) 179.7198 estimate D2E/DX2 ! ! D25 D(13,7,9,8) 179.7117 estimate D2E/DX2 ! ! D26 D(13,7,9,15) -0.2953 estimate D2E/DX2 ! ! D27 D(6,8,9,7) -0.0809 estimate D2E/DX2 ! ! D28 D(6,8,9,15) 179.9261 estimate D2E/DX2 ! ! D29 D(14,8,9,7) 179.7121 estimate D2E/DX2 ! ! D30 D(14,8,9,15) -0.2809 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Number of steps in this run= 77 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.057888 0.000000 3 C 1.226248 1.223014 0.000000 4 C 2.303714 2.295039 1.392260 0.000000 5 C 2.849645 3.537151 2.446354 1.417538 0.000000 6 C 3.544617 2.844021 2.450844 1.417469 2.423539 7 C 4.237758 4.730018 3.737050 2.464071 1.407379 8 C 4.733242 4.235371 3.739315 2.463046 2.804902 9 C 5.011105 5.009512 4.239499 2.847287 2.434205 10 H 0.880804 2.874444 1.842817 2.477092 2.594715 11 H 2.657691 3.840519 2.683573 2.134796 1.023980 12 H 3.847666 2.649417 2.688962 2.133999 3.364170 13 H 4.881997 5.611000 4.557965 3.386088 2.115375 14 H 5.615096 4.883249 4.563018 3.386199 3.828346 15 H 6.015217 6.015393 5.262644 3.870445 3.360092 6 7 8 9 10 6 C 0.000000 7 C 2.806589 0.000000 8 C 1.407363 2.430968 0.000000 9 C 2.435364 1.404706 1.405039 0.000000 10 H 3.804630 3.933661 4.818873 4.871261 0.000000 11 H 3.364282 2.087619 3.828162 3.343185 2.194983 12 H 1.024581 3.830540 2.090184 3.346034 4.279620 13 H 3.829683 1.023104 3.356342 2.110369 4.444173 14 H 2.116531 3.355598 1.023460 2.109330 5.757266 15 H 3.361962 2.111430 2.113297 1.023162 5.831170 11 12 13 14 15 11 H 0.000000 12 H 4.237170 0.000000 13 H 2.393828 4.853607 0.000000 14 H 4.851556 2.398693 4.202217 0.000000 15 H 4.184678 4.188915 2.426916 2.427331 0.000000 Framework group C1[X(C7H6O2)] Deg. of freedom 39 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.367855 0.885847 0.335963 2 8 0 2.317033 -1.044627 -0.375085 3 6 0 1.678593 -0.062547 -0.023409 4 6 0 0.286600 -0.035458 -0.019946 5 6 0 -0.421658 1.183951 -0.164266 6 6 0 -0.475682 -1.220675 0.133052 7 6 0 -1.828455 1.221984 -0.150435 8 6 0 -1.882514 -1.189076 0.155296 9 6 0 -2.559662 0.033715 0.012513 10 1 0 2.000962 1.619655 0.656480 11 1 0 0.073394 2.071246 -0.291414 12 1 0 -0.018673 -2.130883 0.244540 13 1 0 -2.319854 2.112763 -0.258980 14 1 0 -2.415889 -2.053845 0.278404 15 1 0 -3.582383 0.059939 0.027120 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0174986 1.2315969 0.9637477 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 411.4237992550 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -420.756436276 A.U. after 15 cycles Convg = 0.7519D-08 -V/T = 2.0066 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.19673 -19.09753 -10.29901 -10.21152 -10.21076 Alpha occ. eigenvalues -- -10.20513 -10.20437 -10.20393 -10.20137 -1.16195 Alpha occ. eigenvalues -- -0.99801 -0.86900 -0.78343 -0.76485 -0.69331 Alpha occ. eigenvalues -- -0.65455 -0.62993 -0.57228 -0.52087 -0.48140 Alpha occ. eigenvalues -- -0.47259 -0.46345 -0.44353 -0.42696 -0.39290 Alpha occ. eigenvalues -- -0.37659 -0.36726 -0.35942 -0.30276 -0.26761 Alpha occ. eigenvalues -- -0.26549 -0.24331 Alpha virt. eigenvalues -- -0.04967 -0.02141 0.06314 0.07428 0.11067 Alpha virt. eigenvalues -- 0.14631 0.15566 0.16244 0.19452 0.19674 Alpha virt. eigenvalues -- 0.25895 0.28358 0.28575 0.29426 0.31989 Alpha virt. eigenvalues -- 0.37692 0.42850 0.47410 0.50617 0.51910 Alpha virt. eigenvalues -- 0.54269 0.54612 0.55769 0.57752 0.58476 Alpha virt. eigenvalues -- 0.59030 0.60421 0.61059 0.61800 0.63042 Alpha virt. eigenvalues -- 0.65189 0.67097 0.70330 0.73579 0.76583 Alpha virt. eigenvalues -- 0.81517 0.84502 0.85948 0.86534 0.87009 Alpha virt. eigenvalues -- 0.88622 0.92492 0.92912 0.95657 0.96656 Alpha virt. eigenvalues -- 0.98298 0.99788 1.04093 1.05861 1.07703 Alpha virt. eigenvalues -- 1.10295 1.12537 1.16424 1.17955 1.21023 Alpha virt. eigenvalues -- 1.24097 1.36243 1.39928 1.41292 1.41744 Alpha virt. eigenvalues -- 1.45941 1.46464 1.47187 1.48559 1.49162 Alpha virt. eigenvalues -- 1.53592 1.66536 1.72582 1.76526 1.77251 Alpha virt. eigenvalues -- 1.82309 1.85386 1.87138 1.91715 1.93358 Alpha virt. eigenvalues -- 1.94826 1.96352 2.00896 2.03518 2.05611 Alpha virt. eigenvalues -- 2.08920 2.10480 2.13406 2.14863 2.16210 Alpha virt. eigenvalues -- 2.25651 2.26517 2.28223 2.34613 2.44737 Alpha virt. eigenvalues -- 2.52322 2.58539 2.59081 2.64174 2.65350 Alpha virt. eigenvalues -- 2.69789 2.71134 2.72643 2.74049 2.79958 Alpha virt. eigenvalues -- 2.86306 2.91907 2.98512 3.19827 3.26259 Alpha virt. eigenvalues -- 3.44665 3.94798 4.06942 4.10598 4.12043 Alpha virt. eigenvalues -- 4.27728 4.31885 4.36567 4.44944 4.72514 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 O -0.464369 2 O -0.485048 3 C 0.449137 4 C 0.094104 5 C -0.190940 6 C -0.141796 7 C -0.122063 8 C -0.126003 9 C -0.115183 10 H 0.407347 11 H 0.120211 12 H 0.159359 13 H 0.136468 14 H 0.140701 15 H 0.138074 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.057022 2 O -0.485048 3 C 0.449137 4 C 0.094104 5 C -0.070729 6 C 0.017563 7 C 0.014405 8 C 0.014699 9 C 0.022891 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 1147.0274 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.8593 Y= 3.0145 Z= 1.3335 Tot= 5.0754 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.159784306 RMS 0.030484742 Step number 1 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. Eigenvalues --- 0.01873 0.01917 0.01927 0.01971 0.01976 Eigenvalues --- 0.02005 0.02008 0.02016 0.02024 0.02191 Eigenvalues --- 0.02731 0.03990 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.23462 0.24999 0.25000 0.25000 0.40082 Eigenvalues --- 0.40137 0.43238 0.43615 0.43709 0.43791 Eigenvalues --- 0.43837 0.43846 0.44036 0.44420 0.44751 Eigenvalues --- 0.46928 0.76696 0.92668 0.940601000.00000 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 Quadratic step=4.780D-01 exceeds max=3.000D-01 adjusted using Lamda=-2.269D-01. Angle between NR and scaled steps= 18.74 degrees. Angle between quadratic step and forces= 16.82 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03850258 RMS(Int)= 0.00089753 Iteration 2 RMS(Cart)= 0.00184907 RMS(Int)= 0.00001373 Iteration 3 RMS(Cart)= 0.00000418 RMS(Int)= 0.00001317 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001317 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.31727 0.15978 0.00000 0.13851 0.13851 2.45578 R2 1.66448 0.11788 0.00000 0.11861 0.11861 1.78309 R3 2.31116 0.01886 0.00000 0.01615 0.01615 2.32732 R4 2.63099 0.07590 0.00000 0.10902 0.10902 2.74001 R5 2.67876 -0.00803 0.00000 -0.01230 -0.01230 2.66646 R6 2.67863 -0.01342 0.00000 -0.02061 -0.02061 2.65802 R7 2.65956 -0.01163 0.00000 -0.01725 -0.01724 2.64232 R8 1.93504 0.05259 0.00000 0.07920 0.07920 2.01424 R9 2.65953 -0.01292 0.00000 -0.01933 -0.01933 2.64020 R10 1.93618 0.04992 0.00000 0.07530 0.07530 2.01147 R11 2.65451 -0.00763 0.00000 -0.01116 -0.01117 2.64334 R12 1.93339 0.05197 0.00000 0.07811 0.07811 2.01150 R13 2.65514 -0.00544 0.00000 -0.00802 -0.00803 2.64711 R14 1.93406 0.05145 0.00000 0.07740 0.07740 2.01146 R15 1.93350 0.05233 0.00000 0.07865 0.07865 2.01215 A1 2.11396 -0.01522 0.00000 -0.03933 -0.03933 2.07463 A2 1.99533 0.03758 0.00000 0.07881 0.07880 2.07414 A3 2.14862 -0.02653 0.00000 -0.05562 -0.05562 2.09300 A4 2.13917 -0.01104 0.00000 -0.02315 -0.02315 2.11602 A5 2.11300 0.00386 0.00000 0.00818 0.00817 2.12117 A6 2.11961 -0.00910 0.00000 -0.01900 -0.01901 2.10060 A7 2.05057 0.00524 0.00000 0.01083 0.01084 2.06141 A8 2.11961 -0.00230 0.00000 -0.00497 -0.00496 2.11465 A9 2.11354 -0.00140 0.00000 -0.00410 -0.00411 2.10944 A10 2.04999 0.00369 0.00000 0.00905 0.00904 2.05903 A11 2.11824 -0.00317 0.00000 -0.00731 -0.00730 2.11094 A12 2.11144 -0.00503 0.00000 -0.01345 -0.01345 2.09799 A13 2.05342 0.00820 0.00000 0.02077 0.02077 2.07418 A14 2.09278 -0.00081 0.00000 -0.00134 -0.00134 2.09144 A15 2.09739 -0.00069 0.00000 -0.00215 -0.00214 2.09524 A16 2.09301 0.00149 0.00000 0.00349 0.00349 2.09650 A17 2.09404 0.00136 0.00000 0.00309 0.00308 2.09713 A18 2.09888 -0.00239 0.00000 -0.00596 -0.00596 2.09293 A19 2.09025 0.00103 0.00000 0.00287 0.00288 2.09313 A20 2.09107 -0.00032 0.00000 -0.00031 -0.00033 2.09074 A21 2.09473 0.00008 0.00000 -0.00005 -0.00004 2.09469 A22 2.09739 0.00024 0.00000 0.00036 0.00037 2.09776 D1 -3.07175 0.00009 0.00000 0.00007 0.00002 -3.07172 D2 0.05813 0.00080 0.00000 0.00325 0.00331 0.06144 D3 0.47981 -0.00151 0.00000 -0.00596 -0.00595 0.47386 D4 -2.65711 -0.00217 0.00000 -0.00860 -0.00856 -2.66567 D5 -2.67445 -0.00043 0.00000 -0.00188 -0.00192 -2.67637 D6 0.47182 -0.00110 0.00000 -0.00452 -0.00454 0.46729 D7 -3.13198 -0.00075 0.00000 -0.00305 -0.00307 -3.13505 D8 0.01952 -0.00003 0.00000 -0.00014 -0.00017 0.01935 D9 0.00511 -0.00015 0.00000 -0.00059 -0.00058 0.00453 D10 -3.12657 0.00057 0.00000 0.00232 0.00232 -3.12426 D11 3.12568 0.00052 0.00000 0.00208 0.00206 3.12774 D12 -0.00097 0.00015 0.00000 0.00066 0.00065 -0.00032 D13 -0.01140 -0.00012 0.00000 -0.00046 -0.00047 -0.01187 D14 -3.13805 -0.00049 0.00000 -0.00189 -0.00188 -3.13993 D15 0.00285 0.00034 0.00000 0.00133 0.00133 0.00418 D16 -3.13848 0.00040 0.00000 0.00159 0.00159 -3.13689 D17 3.13488 -0.00038 0.00000 -0.00154 -0.00156 3.13332 D18 -0.00645 -0.00032 0.00000 -0.00129 -0.00130 -0.00775 D19 0.00973 0.00019 0.00000 0.00079 0.00079 0.01053 D20 -3.12823 -0.00006 0.00000 -0.00025 -0.00025 -3.12848 D21 3.13686 0.00045 0.00000 0.00190 0.00190 3.13877 D22 -0.00110 0.00019 0.00000 0.00085 0.00086 -0.00024 D23 -0.00477 -0.00023 0.00000 -0.00094 -0.00094 -0.00571 D24 3.13670 -0.00007 0.00000 -0.00027 -0.00027 3.13643 D25 3.13656 -0.00029 0.00000 -0.00119 -0.00120 3.13536 D26 -0.00515 -0.00013 0.00000 -0.00053 -0.00053 -0.00569 D27 -0.00141 -0.00004 0.00000 -0.00014 -0.00013 -0.00155 D28 3.14030 -0.00020 0.00000 -0.00080 -0.00080 3.13950 D29 3.13657 0.00021 0.00000 0.00089 0.00089 3.13746 D30 -0.00490 0.00005 0.00000 0.00022 0.00022 -0.00468 Item Value Threshold Converged? Maximum Force 0.159784 0.002500 NO RMS Force 0.030485 0.001667 NO Maximum Displacement 0.157380 0.010000 NO RMS Displacement 0.038483 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.179346 0.000000 3 C 1.299545 1.231562 0.000000 4 C 2.381366 2.339073 1.449951 0.000000 5 C 2.889293 3.578918 2.496686 1.411031 0.000000 6 C 3.614207 2.852527 2.478327 1.406565 2.416547 7 C 4.268773 4.757787 3.779551 2.447023 1.398254 8 C 4.786399 4.234863 3.763816 2.439587 2.790305 9 C 5.052213 5.021757 4.274093 2.824204 2.420246 10 H 0.943571 3.023849 1.939884 2.516187 2.572696 11 H 2.660882 3.896952 2.735102 2.161054 1.065892 12 H 3.919580 2.616827 2.695272 2.148934 3.388371 13 H 4.927067 5.677890 4.634114 3.408052 2.139787 14 H 5.705484 4.897687 4.613846 3.400233 3.854707 15 H 6.095111 6.066650 5.338858 3.888985 3.385138 6 7 8 9 10 6 C 0.000000 7 C 2.797627 0.000000 8 C 1.397131 2.421949 0.000000 9 C 2.424981 1.398794 1.400792 0.000000 10 H 3.835716 3.890472 4.817036 4.842277 0.000000 11 H 3.393160 2.118824 3.855779 3.372266 2.129747 12 H 1.064426 3.861882 2.125974 3.380770 4.336968 13 H 3.862047 1.064439 3.387514 2.141032 4.403744 14 H 2.137359 3.385905 1.064417 2.140785 5.797903 15 H 3.389660 2.140225 2.143875 1.064784 5.834412 11 12 13 14 15 11 H 0.000000 12 H 4.288283 0.000000 13 H 2.431320 4.926309 0.000000 14 H 4.920169 2.441480 4.267978 0.000000 15 H 4.247947 4.258358 2.465624 2.467329 0.000000 Framework group C1[X(C7H6O2)] Deg. of freedom 39 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.398212 0.949940 0.344725 2 8 0 2.314737 -1.104199 -0.378526 3 6 0 1.712195 -0.088132 -0.030247 4 6 0 0.263111 -0.038540 -0.022908 5 6 0 -0.434446 1.178327 -0.176719 6 6 0 -0.487616 -1.216498 0.142164 7 6 0 -1.832041 1.218153 -0.160688 8 6 0 -1.884061 -1.180878 0.167619 9 6 0 -2.559833 0.036640 0.015297 10 1 0 1.937891 1.708483 0.665731 11 1 0 0.090233 2.094933 -0.320494 12 1 0 0.004426 -2.152663 0.262546 13 1 0 -2.340268 2.145443 -0.282627 14 1 0 -2.435618 -2.080752 0.305446 15 1 0 -3.624118 0.064192 0.032696 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8794966 1.2183033 0.9489115 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 406.4624034653 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -420.801201312 A.U. after 13 cycles Convg = 0.6002D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.047166978 RMS 0.009567481 Step number 2 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.72D-01 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.01873 0.01918 0.01928 0.01971 0.01975 Eigenvalues --- 0.02005 0.02008 0.02016 0.02024 0.02192 Eigenvalues --- 0.02772 0.03990 0.15635 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16015 0.21999 0.22001 Eigenvalues --- 0.23435 0.24796 0.25000 0.26244 0.39987 Eigenvalues --- 0.40135 0.43222 0.43643 0.43738 0.43809 Eigenvalues --- 0.43842 0.43981 0.44402 0.44730 0.45418 Eigenvalues --- 0.46123 0.75228 0.85716 0.992831000.00000 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 DIIS coeff's: 1.41198 -0.41198 Cosine: 1.000 > 0.970 Length: 1.000 GDIIS step was calculated using 2 of the last 2 vectors. Iteration 1 RMS(Cart)= 0.03531731 RMS(Int)= 0.00271113 Iteration 2 RMS(Cart)= 0.00280743 RMS(Int)= 0.00015243 Iteration 3 RMS(Cart)= 0.00001783 RMS(Int)= 0.00015191 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015191 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.45578 0.04717 0.05706 0.01034 0.06741 2.52319 R2 1.78309 0.02688 0.04887 -0.00569 0.04317 1.82626 R3 2.32732 -0.01983 0.00665 -0.03691 -0.03026 2.29706 R4 2.74001 0.02891 0.04491 0.02785 0.07277 2.81278 R5 2.66646 -0.00461 -0.00507 -0.00842 -0.01342 2.65304 R6 2.65802 -0.00502 -0.00849 -0.00511 -0.01356 2.64447 R7 2.64232 -0.00375 -0.00710 -0.00233 -0.00941 2.63290 R8 2.01424 0.01623 0.03263 0.00830 0.04093 2.05518 R9 2.64020 -0.00399 -0.00797 -0.00200 -0.00999 2.63021 R10 2.01147 0.01515 0.03102 0.00705 0.03807 2.04955 R11 2.64334 -0.00227 -0.00460 -0.00086 -0.00550 2.63784 R12 2.01150 0.01589 0.03218 0.00770 0.03988 2.05138 R13 2.64711 -0.00244 -0.00331 -0.00316 -0.00653 2.64058 R14 2.01146 0.01582 0.03189 0.00792 0.03981 2.05126 R15 2.01215 0.01590 0.03240 0.00744 0.03985 2.05200 A1 2.07463 -0.01918 -0.01620 -0.13279 -0.14899 1.92564 A2 2.07414 0.00373 0.03247 -0.03546 -0.00300 2.07114 A3 2.09300 -0.00901 -0.02292 -0.01101 -0.03393 2.05907 A4 2.11602 0.00529 -0.00954 0.04646 0.03692 2.15294 A5 2.12117 0.00310 0.00337 0.01175 0.01487 2.13604 A6 2.10060 -0.00663 -0.00783 -0.02373 -0.03178 2.06882 A7 2.06141 0.00353 0.00447 0.01203 0.01650 2.07791 A8 2.11465 -0.00181 -0.00204 -0.00769 -0.00980 2.10486 A9 2.10944 -0.00076 -0.00169 -0.00492 -0.00688 2.10256 A10 2.05903 0.00256 0.00372 0.01221 0.01563 2.07466 A11 2.11094 -0.00199 -0.00301 -0.00714 -0.01011 2.10083 A12 2.09799 -0.00337 -0.00554 -0.01898 -0.02459 2.07339 A13 2.07418 0.00536 0.00856 0.02629 0.03478 2.10896 A14 2.09144 -0.00006 -0.00055 0.00137 0.00085 2.09229 A15 2.09524 -0.00050 -0.00088 -0.00274 -0.00365 2.09159 A16 2.09650 0.00056 0.00144 0.00137 0.00278 2.09928 A17 2.09713 0.00035 0.00127 0.00040 0.00163 2.09876 A18 2.09293 -0.00089 -0.00245 -0.00239 -0.00485 2.08808 A19 2.09313 0.00054 0.00119 0.00201 0.00319 2.09632 A20 2.09074 -0.00003 -0.00013 0.00089 0.00070 2.09143 A21 2.09469 0.00009 -0.00002 0.00040 0.00039 2.09508 A22 2.09776 -0.00006 0.00015 -0.00129 -0.00113 2.09663 D1 -3.07172 0.00062 0.00001 0.02245 0.02243 -3.04929 D2 0.06144 0.00087 0.00136 0.02116 0.02255 0.08399 D3 0.47386 -0.00072 -0.00245 -0.01796 -0.02059 0.45327 D4 -2.66567 -0.00137 -0.00353 -0.05055 -0.05387 -2.71954 D5 -2.67637 -0.00047 -0.00079 -0.01970 -0.02069 -2.69706 D6 0.46729 -0.00112 -0.00187 -0.05228 -0.05397 0.41331 D7 -3.13505 -0.00066 -0.00126 -0.03174 -0.03335 3.11479 D8 0.01935 0.00006 -0.00007 0.00576 0.00512 0.02447 D9 0.00453 -0.00004 -0.00024 0.00010 0.00004 0.00457 D10 -3.12426 0.00068 0.00095 0.03760 0.03851 -3.08575 D11 3.12774 0.00046 0.00085 0.02202 0.02240 -3.13305 D12 -0.00032 0.00013 0.00027 0.00699 0.00716 0.00683 D13 -0.01187 -0.00017 -0.00019 -0.00946 -0.00975 -0.02162 D14 -3.13993 -0.00050 -0.00077 -0.02450 -0.02499 3.11826 D15 0.00418 0.00024 0.00055 0.00976 0.01021 0.01438 D16 -3.13689 0.00034 0.00065 0.01578 0.01644 -3.12045 D17 3.13332 -0.00048 -0.00064 -0.02681 -0.02781 3.10551 D18 -0.00775 -0.00038 -0.00053 -0.02078 -0.02158 -0.02932 D19 0.01053 0.00018 0.00033 0.00898 0.00922 0.01975 D20 -3.12848 -0.00004 -0.00010 -0.00145 -0.00159 -3.13008 D21 3.13877 0.00044 0.00078 0.02347 0.02432 -3.12010 D22 -0.00024 0.00022 0.00035 0.01304 0.01350 0.01326 D23 -0.00571 -0.00021 -0.00039 -0.01025 -0.01069 -0.01640 D24 3.13643 -0.00004 -0.00011 -0.00107 -0.00114 3.13530 D25 3.13536 -0.00031 -0.00050 -0.01628 -0.01695 3.11841 D26 -0.00569 -0.00014 -0.00022 -0.00709 -0.00739 -0.01308 D27 -0.00155 -0.00001 -0.00006 0.00097 0.00098 -0.00057 D28 3.13950 -0.00018 -0.00033 -0.00823 -0.00859 3.13091 D29 3.13746 0.00021 0.00037 0.01139 0.01183 -3.13389 D30 -0.00468 0.00004 0.00009 0.00219 0.00227 -0.00241 Item Value Threshold Converged? Maximum Force 0.047167 0.002500 NO RMS Force 0.009567 0.001667 NO Maximum Displacement 0.199772 0.010000 NO RMS Displacement 0.036043 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.194898 0.000000 3 C 1.335216 1.215551 0.000000 4 C 2.421348 2.383827 1.488458 0.000000 5 C 2.915623 3.615360 2.534774 1.403928 0.000000 6 C 3.646038 2.870216 2.482698 1.399391 2.416114 7 C 4.294985 4.785566 3.808180 2.429735 1.393273 8 C 4.815583 4.249015 3.769827 2.421762 2.785134 9 C 5.080238 5.042004 4.291196 2.803367 2.414012 10 H 0.966417 2.994097 1.900903 2.405910 2.451051 11 H 2.665776 3.926375 2.771235 2.168446 1.087552 12 H 3.926062 2.580476 2.656984 2.144014 3.394226 13 H 4.964232 5.723944 4.682543 3.410922 2.150515 14 H 5.752982 4.916533 4.629179 3.402220 3.870611 15 H 6.145176 6.106199 5.376974 3.889236 3.398512 6 7 8 9 10 6 C 0.000000 7 C 2.792885 0.000000 8 C 1.391847 2.416929 0.000000 9 C 2.418542 1.395884 1.397336 0.000000 10 H 3.728568 3.774843 4.699063 4.721654 0.000000 11 H 3.407063 2.141764 3.872001 3.392288 2.019182 12 H 1.084574 3.877260 2.158942 3.406389 4.232008 13 H 3.878258 1.085542 3.403099 2.157545 4.312504 14 H 2.147039 3.401758 1.085482 2.157000 5.703824 15 H 3.402095 2.155261 2.157511 1.085871 5.737535 11 12 13 14 15 11 H 0.000000 12 H 4.298357 0.000000 13 H 2.458671 4.962498 0.000000 14 H 4.957435 2.484614 4.302256 0.000000 15 H 4.286789 4.304762 2.486854 2.486918 0.000000 Framework group C1[X(C7H6O2)] Deg. of freedom 39 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.418500 0.978547 0.319268 2 8 0 2.336856 -1.108829 -0.354359 3 6 0 1.726741 -0.107200 -0.034884 4 6 0 0.240646 -0.028283 -0.006568 5 6 0 -0.450946 1.184459 -0.154798 6 6 0 -0.489112 -1.213715 0.136603 7 6 0 -1.843963 1.211158 -0.154222 8 6 0 -1.880511 -1.185294 0.157598 9 6 0 -2.562136 0.025806 0.012087 10 1 0 1.820211 1.672200 0.627256 11 1 0 0.091951 2.112292 -0.319599 12 1 0 0.049231 -2.150724 0.228803 13 1 0 -2.366195 2.153170 -0.289459 14 1 0 -2.434533 -2.110681 0.280024 15 1 0 -3.647827 0.044418 0.018815 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8678580 1.2084024 0.9393893 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 404.9836733907 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -420.809643359 A.U. after 13 cycles Convg = 0.6919D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.020921406 RMS 0.003063401 Step number 3 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.14D+00 RLast= 2.54D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.01873 0.01921 0.01935 0.01971 0.01978 Eigenvalues --- 0.02006 0.02009 0.02017 0.02024 0.02179 Eigenvalues --- 0.02753 0.03964 0.15772 0.15985 0.15999 Eigenvalues --- 0.16000 0.16005 0.16344 0.21994 0.22010 Eigenvalues --- 0.23063 0.24146 0.25009 0.27024 0.39888 Eigenvalues --- 0.40137 0.41353 0.43363 0.43647 0.43742 Eigenvalues --- 0.43814 0.43843 0.44059 0.44458 0.44759 Eigenvalues --- 0.46555 0.68626 0.83498 0.995581000.00000 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 DIIS coeff's: 0.95900 0.17135 -0.13035 Cosine: 0.997 > 0.840 Length: 0.770 GDIIS step was calculated using 3 of the last 3 vectors. Iteration 1 RMS(Cart)= 0.01032859 RMS(Int)= 0.00011157 Iteration 2 RMS(Cart)= 0.00011206 RMS(Int)= 0.00001146 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001146 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52319 0.02092 0.01529 0.01099 0.02628 2.54947 R2 1.82626 0.00489 0.01369 -0.00536 0.00833 1.83460 R3 2.29706 -0.00556 0.00335 -0.01219 -0.00885 2.28821 R4 2.81278 0.00564 0.01123 0.00422 0.01545 2.82823 R5 2.65304 -0.00021 -0.00105 -0.00032 -0.00138 2.65166 R6 2.64447 0.00130 -0.00213 0.00441 0.00228 2.64675 R7 2.63290 0.00081 -0.00186 0.00315 0.00129 2.63419 R8 2.05518 0.00069 0.00865 -0.00559 0.00306 2.05823 R9 2.63021 0.00060 -0.00211 0.00304 0.00093 2.63114 R10 2.04955 0.00037 0.00825 -0.00606 0.00219 2.05174 R11 2.63784 0.00039 -0.00123 0.00178 0.00055 2.63838 R12 2.05138 0.00050 0.00855 -0.00597 0.00257 2.05395 R13 2.64058 0.00021 -0.00078 0.00079 0.00001 2.64060 R14 2.05126 0.00061 0.00846 -0.00564 0.00282 2.05408 R15 2.05200 0.00041 0.00862 -0.00625 0.00236 2.05436 A1 1.92564 0.00227 0.00098 0.00127 0.00225 1.92789 A2 2.07114 0.00722 0.01040 0.01216 0.02256 2.09370 A3 2.05907 -0.00455 -0.00586 -0.01157 -0.01743 2.04164 A4 2.15294 -0.00267 -0.00453 -0.00060 -0.00513 2.14781 A5 2.13604 0.00150 0.00046 0.00613 0.00660 2.14264 A6 2.06882 -0.00240 -0.00117 -0.01014 -0.01131 2.05751 A7 2.07791 0.00090 0.00074 0.00395 0.00468 2.08259 A8 2.10486 -0.00083 -0.00024 -0.00382 -0.00409 2.10077 A9 2.10256 0.00072 -0.00025 0.00376 0.00351 2.10607 A10 2.07466 0.00011 0.00054 0.00037 0.00091 2.07557 A11 2.10083 -0.00042 -0.00054 -0.00149 -0.00204 2.09879 A12 2.07339 -0.00056 -0.00074 -0.00416 -0.00490 2.06849 A13 2.10896 0.00097 0.00128 0.00566 0.00694 2.11591 A14 2.09229 0.00020 -0.00021 0.00109 0.00086 2.09315 A15 2.09159 -0.00008 -0.00013 -0.00026 -0.00038 2.09121 A16 2.09928 -0.00012 0.00034 -0.00084 -0.00050 2.09879 A17 2.09876 -0.00041 0.00033 -0.00209 -0.00176 2.09700 A18 2.08808 0.00038 -0.00058 0.00252 0.00194 2.09002 A19 2.09632 0.00003 0.00024 -0.00040 -0.00015 2.09616 A20 2.09143 0.00055 -0.00007 0.00238 0.00230 2.09373 A21 2.09508 -0.00028 -0.00002 -0.00107 -0.00108 2.09400 A22 2.09663 -0.00027 0.00009 -0.00131 -0.00121 2.09542 D1 -3.04929 0.00097 -0.00092 0.02602 0.02511 -3.02418 D2 0.08399 0.00097 -0.00049 0.02469 0.02420 0.10818 D3 0.45327 -0.00037 0.00007 -0.01399 -0.01393 0.43934 D4 -2.71954 -0.00036 0.00109 -0.01611 -0.01501 -2.73456 D5 -2.69706 -0.00032 0.00060 -0.01532 -0.01473 -2.71179 D6 0.41331 -0.00031 0.00162 -0.01745 -0.01582 0.39750 D7 3.11479 0.00024 0.00097 0.01182 0.01276 3.12754 D8 0.02447 0.00005 -0.00023 0.00458 0.00431 0.02878 D9 0.00457 0.00028 -0.00008 0.01420 0.01413 0.01870 D10 -3.08575 0.00009 -0.00128 0.00696 0.00568 -3.08006 D11 -3.13305 -0.00016 -0.00065 -0.00552 -0.00620 -3.13925 D12 0.00683 -0.00008 -0.00021 -0.00251 -0.00274 0.00409 D13 -0.02162 -0.00013 0.00034 -0.00752 -0.00720 -0.02882 D14 3.11826 -0.00005 0.00078 -0.00451 -0.00374 3.11453 D15 0.01438 -0.00026 -0.00025 -0.01195 -0.01219 0.00220 D16 -3.12045 -0.00022 -0.00047 -0.00947 -0.00992 -3.13038 D17 3.10551 -0.00005 0.00094 -0.00473 -0.00381 3.10170 D18 -0.02932 -0.00001 0.00072 -0.00225 -0.00155 -0.03087 D19 0.01975 -0.00005 -0.00027 -0.00138 -0.00167 0.01808 D20 -3.13008 0.00006 0.00003 0.00335 0.00339 -3.12669 D21 -3.12010 -0.00014 -0.00075 -0.00444 -0.00521 -3.12531 D22 0.01326 -0.00002 -0.00044 0.00029 -0.00015 0.01311 D23 -0.01640 0.00008 0.00032 0.00290 0.00323 -0.01317 D24 3.13530 0.00003 0.00001 0.00185 0.00187 3.13717 D25 3.11841 0.00004 0.00054 0.00041 0.00095 3.11936 D26 -0.01308 -0.00001 0.00023 -0.00064 -0.00040 -0.01348 D27 -0.00057 0.00007 -0.00006 0.00369 0.00364 0.00307 D28 3.13091 0.00011 0.00025 0.00474 0.00500 3.13591 D29 -3.13389 -0.00005 -0.00037 -0.00108 -0.00145 -3.13534 D30 -0.00241 -0.00001 -0.00006 -0.00003 -0.00009 -0.00250 Item Value Threshold Converged? Maximum Force 0.020921 0.002500 NO RMS Force 0.003063 0.001667 NO Maximum Displacement 0.034701 0.010000 NO RMS Displacement 0.010324 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.217649 0.000000 3 C 1.349122 1.210869 0.000000 4 C 2.427338 2.383973 1.496633 0.000000 5 C 2.914717 3.620173 2.545961 1.403200 0.000000 6 C 3.653762 2.855627 2.482429 1.400598 2.419846 7 C 4.293426 4.786733 3.817210 2.426854 1.393955 8 C 4.821823 4.236785 3.772277 2.421820 2.789565 9 C 5.080686 5.034868 4.295595 2.799865 2.415454 10 H 0.970826 3.013609 1.917889 2.408061 2.447196 11 H 2.663830 3.940181 2.787509 2.171262 1.089169 12 H 3.929409 2.550289 2.644783 2.142996 3.395918 13 H 4.962276 5.730461 4.695024 3.409943 2.152022 14 H 5.762300 4.903111 4.631913 3.404870 3.876538 15 H 6.146002 6.100153 5.382610 3.886983 3.400557 6 7 8 9 10 6 C 0.000000 7 C 2.793942 0.000000 8 C 1.392340 2.418793 0.000000 9 C 2.417750 1.396173 1.397343 0.000000 10 H 3.731841 3.767556 4.699534 4.715702 0.000000 11 H 3.412751 2.144269 3.877983 3.395324 2.017441 12 H 1.085734 3.879413 2.164512 3.409614 4.232100 13 H 3.880717 1.086904 3.405572 2.158634 4.304488 14 H 2.149902 3.404520 1.086974 2.158149 5.706609 15 H 3.402408 2.155898 2.157820 1.087122 5.731035 11 12 13 14 15 11 H 0.000000 12 H 4.300942 0.000000 13 H 2.461336 4.966075 0.000000 14 H 4.964900 2.494748 4.305025 0.000000 15 H 4.290095 4.310107 2.486975 2.487024 0.000000 Framework group C1[X(C7H6O2)] Deg. of freedom 39 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.418433 0.994438 0.311759 2 8 0 2.329155 -1.123836 -0.338560 3 6 0 1.732928 -0.114378 -0.035717 4 6 0 0.239189 -0.024470 -0.011804 5 6 0 -0.451085 1.187998 -0.161509 6 6 0 -0.486527 -1.214114 0.128765 7 6 0 -1.844772 1.211723 -0.147998 8 6 0 -1.878387 -1.187879 0.154233 9 6 0 -2.560095 0.024247 0.017876 10 1 0 1.811772 1.683391 0.627689 11 1 0 0.089958 2.118223 -0.329570 12 1 0 0.060674 -2.147608 0.218088 13 1 0 -2.370511 2.154474 -0.275198 14 1 0 -2.433142 -2.114446 0.277652 15 1 0 -3.646964 0.042382 0.032665 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8373514 1.2108801 0.9380705 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 404.4991925660 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -420.810381070 A.U. after 11 cycles Convg = 0.6825D-08 -V/T = 2.0093 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.008592580 RMS 0.001151736 Step number 4 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.05D+00 RLast= 7.26D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.01878 0.01920 0.01937 0.01976 0.01985 Eigenvalues --- 0.02008 0.02008 0.02018 0.02024 0.02125 Eigenvalues --- 0.02766 0.03735 0.15759 0.15993 0.15999 Eigenvalues --- 0.16000 0.16035 0.16407 0.21973 0.22002 Eigenvalues --- 0.23218 0.23892 0.25008 0.30143 0.39224 Eigenvalues --- 0.40020 0.40340 0.43372 0.43648 0.43748 Eigenvalues --- 0.43812 0.43842 0.44119 0.44452 0.44784 Eigenvalues --- 0.47279 0.64491 0.80755 0.987701000.00000 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 DIIS coeff's: 1.39245 -0.32173 -0.08658 0.01586 Cosine: 0.989 > 0.710 Length: 1.022 GDIIS step was calculated using 4 of the last 4 vectors. Iteration 1 RMS(Cart)= 0.00641003 RMS(Int)= 0.00008630 Iteration 2 RMS(Cart)= 0.00010640 RMS(Int)= 0.00000906 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000906 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.54947 0.00859 0.01288 0.00662 0.01950 2.56897 R2 1.83460 -0.00001 0.00444 -0.00125 0.00319 1.83779 R3 2.28821 -0.00230 -0.00587 0.00017 -0.00570 2.28251 R4 2.82823 0.00234 0.00948 0.00224 0.01172 2.83995 R5 2.65166 -0.00027 -0.00129 -0.00028 -0.00157 2.65009 R6 2.64675 0.00056 0.00026 0.00136 0.00163 2.64837 R7 2.63419 0.00046 0.00011 0.00111 0.00122 2.63541 R8 2.05823 -0.00053 0.00284 -0.00260 0.00024 2.05847 R9 2.63114 0.00012 -0.00003 0.00016 0.00012 2.63126 R10 2.05174 -0.00052 0.00236 -0.00231 0.00005 2.05179 R11 2.63838 -0.00016 0.00000 -0.00067 -0.00067 2.63771 R12 2.05395 -0.00042 0.00259 -0.00210 0.00049 2.05444 R13 2.64060 0.00013 -0.00033 0.00045 0.00012 2.64072 R14 2.05408 -0.00041 0.00270 -0.00214 0.00055 2.05464 R15 2.05436 -0.00041 0.00250 -0.00202 0.00048 2.05484 A1 1.92789 -0.00031 -0.00903 0.00128 -0.00775 1.92014 A2 2.09370 -0.00013 0.00739 -0.00629 0.00109 2.09479 A3 2.04164 -0.00045 -0.00836 0.00292 -0.00544 2.03620 A4 2.14781 0.00058 0.00096 0.00343 0.00439 2.15219 A5 2.14264 0.00048 0.00351 0.00053 0.00403 2.14666 A6 2.05751 -0.00046 -0.00638 0.00130 -0.00510 2.05241 A7 2.08259 -0.00002 0.00283 -0.00162 0.00120 2.08379 A8 2.10077 -0.00007 -0.00222 0.00085 -0.00138 2.09939 A9 2.10607 0.00016 0.00096 0.00060 0.00154 2.10761 A10 2.07557 -0.00009 0.00132 -0.00164 -0.00034 2.07523 A11 2.09879 0.00005 -0.00140 0.00126 -0.00014 2.09865 A12 2.06849 -0.00012 -0.00345 0.00110 -0.00235 2.06614 A13 2.11591 0.00007 0.00486 -0.00236 0.00249 2.11840 A14 2.09315 0.00008 0.00042 0.00015 0.00056 2.09371 A15 2.09121 0.00003 -0.00037 0.00062 0.00024 2.09145 A16 2.09879 -0.00011 -0.00005 -0.00074 -0.00080 2.09799 A17 2.09700 -0.00014 -0.00062 -0.00043 -0.00106 2.09594 A18 2.09002 0.00019 0.00051 0.00116 0.00167 2.09169 A19 2.09616 -0.00005 0.00012 -0.00073 -0.00061 2.09555 A20 2.09373 0.00010 0.00096 -0.00009 0.00086 2.09459 A21 2.09400 -0.00009 -0.00040 -0.00034 -0.00074 2.09326 A22 2.09542 -0.00001 -0.00056 0.00043 -0.00012 2.09530 D1 -3.02418 0.00064 0.01144 0.01379 0.02524 -2.99895 D2 0.10818 0.00078 0.01104 0.02047 0.03150 0.13968 D3 0.43934 -0.00034 -0.00683 -0.01509 -0.02193 0.41741 D4 -2.73456 -0.00025 -0.00957 -0.00737 -0.01693 -2.75148 D5 -2.71179 -0.00019 -0.00722 -0.00824 -0.01547 -2.72726 D6 0.39750 -0.00011 -0.00995 -0.00052 -0.01046 0.38704 D7 3.12754 -0.00000 0.00270 -0.00135 0.00132 3.12887 D8 0.02878 0.00007 0.00206 0.00401 0.00604 0.03482 D9 0.01870 -0.00008 0.00556 -0.00923 -0.00366 0.01504 D10 -3.08006 -0.00001 0.00492 -0.00387 0.00106 -3.07901 D11 -3.13925 -0.00004 -0.00088 -0.00142 -0.00233 -3.14158 D12 0.00409 -0.00005 -0.00058 -0.00230 -0.00289 0.00120 D13 -0.02882 0.00005 -0.00351 0.00607 0.00255 -0.02627 D14 3.11453 0.00004 -0.00321 0.00519 0.00199 3.11651 D15 0.00220 0.00006 -0.00408 0.00716 0.00308 0.00528 D16 -3.13038 0.00004 -0.00276 0.00458 0.00183 -3.12854 D17 3.10170 -0.00000 -0.00344 0.00195 -0.00150 3.10020 D18 -0.03087 -0.00003 -0.00211 -0.00063 -0.00275 -0.03362 D19 0.01808 -0.00001 -0.00002 -0.00087 -0.00090 0.01718 D20 -3.12669 -0.00005 0.00122 -0.00387 -0.00266 -3.12934 D21 -3.12531 -0.00001 -0.00036 0.00004 -0.00033 -3.12564 D22 0.01311 -0.00004 0.00088 -0.00296 -0.00208 0.01103 D23 -0.01317 -0.00002 0.00053 -0.00191 -0.00138 -0.01456 D24 3.13717 -0.00002 0.00066 -0.00205 -0.00139 3.13578 D25 3.11936 0.00000 -0.00081 0.00068 -0.00012 3.11924 D26 -0.01348 0.00000 -0.00067 0.00055 -0.00013 -0.01361 D27 0.00307 -0.00000 0.00150 -0.00122 0.00028 0.00335 D28 3.13591 -0.00000 0.00137 -0.00109 0.00028 3.13619 D29 -3.13534 0.00003 0.00025 0.00179 0.00204 -3.13330 D30 -0.00250 0.00003 0.00012 0.00192 0.00204 -0.00046 Item Value Threshold Converged? Maximum Force 0.008593 0.002500 NO RMS Force 0.001152 0.001667 YES Maximum Displacement 0.026948 0.010000 NO RMS Displacement 0.006422 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.224888 0.000000 3 C 1.359442 1.207854 0.000000 4 C 2.437281 2.389815 1.502835 0.000000 5 C 2.919199 3.627666 2.553531 1.402370 0.000000 6 C 3.665895 2.857584 2.484712 1.401458 2.420720 7 C 4.299661 4.793553 3.824244 2.425733 1.394601 8 C 4.833814 4.239805 3.776105 2.422523 2.791294 9 C 5.089480 5.039501 4.300666 2.798932 2.416097 10 H 0.972516 3.015810 1.923254 2.410328 2.447967 11 H 2.664531 3.949968 2.796952 2.171547 1.089294 12 H 3.939290 2.545147 2.640684 2.142323 3.395500 13 H 4.967226 5.738819 4.703333 3.409319 2.152965 14 H 5.776178 4.905716 4.635600 3.406590 3.878562 15 H 6.154796 6.105105 5.387925 3.886305 3.401115 6 7 8 9 10 6 C 0.000000 7 C 2.793622 0.000000 8 C 1.392404 2.419142 0.000000 9 C 2.417124 1.395817 1.397408 0.000000 10 H 3.734756 3.769817 4.703084 4.718042 0.000000 11 H 3.414194 2.144739 3.879759 3.395723 2.018844 12 H 1.085762 3.879071 2.166081 3.410140 4.232233 13 H 3.880659 1.087164 3.405722 2.158046 4.307244 14 H 2.151221 3.404698 1.087268 2.158077 5.711240 15 H 3.402185 2.155339 2.158014 1.087376 5.733403 11 12 13 14 15 11 H 0.000000 12 H 4.300827 0.000000 13 H 2.462109 4.965996 0.000000 14 H 4.966948 2.498853 4.304613 0.000000 15 H 4.290155 4.311539 2.485437 2.486669 0.000000 Framework group C1[X(C7H6O2)] Deg. of freedom 39 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.424932 1.002739 0.299300 2 8 0 2.331361 -1.130448 -0.325907 3 6 0 1.736054 -0.120598 -0.034834 4 6 0 0.236508 -0.023489 -0.013741 5 6 0 -0.452302 1.189616 -0.157127 6 6 0 -0.489265 -1.214390 0.124435 7 6 0 -1.846655 1.212476 -0.144142 8 6 0 -1.881180 -1.188391 0.150630 9 6 0 -2.561821 0.024870 0.018444 10 1 0 1.812918 1.682800 0.629061 11 1 0 0.087971 2.120620 -0.324147 12 1 0 0.060433 -2.146749 0.210555 13 1 0 -2.373253 2.155479 -0.268106 14 1 0 -2.437520 -2.114938 0.269575 15 1 0 -3.648921 0.043882 0.033936 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8287248 1.2083601 0.9349178 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 404.0407507915 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -420.810538084 A.U. after 11 cycles Convg = 0.7271D-08 -V/T = 2.0093 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001590721 RMS 0.000365101 Step number 5 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.13D+00 RLast= 6.01D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.01864 0.01912 0.01928 0.01942 0.01985 Eigenvalues --- 0.01994 0.02010 0.02011 0.02020 0.02025 Eigenvalues --- 0.02784 0.03319 0.15977 0.15994 0.16000 Eigenvalues --- 0.16005 0.16065 0.16489 0.21985 0.22001 Eigenvalues --- 0.23228 0.24159 0.25052 0.30965 0.39762 Eigenvalues --- 0.40161 0.42692 0.43634 0.43702 0.43806 Eigenvalues --- 0.43842 0.43959 0.44049 0.44367 0.44727 Eigenvalues --- 0.45757 0.60551 0.77368 0.982721000.00000 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 DIIS coeff's: 1.32861 -0.30930 -0.03710 0.00740 0.01039 Cosine: 0.980 > 0.500 Length: 1.201 GDIIS step was calculated using 5 of the last 5 vectors. Iteration 1 RMS(Cart)= 0.00437221 RMS(Int)= 0.00002760 Iteration 2 RMS(Cart)= 0.00003390 RMS(Int)= 0.00000497 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000497 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.56897 0.00142 0.00428 0.00171 0.00598 2.57496 R2 1.83779 -0.00159 -0.00079 -0.00087 -0.00166 1.83613 R3 2.28251 0.00027 -0.00167 0.00104 -0.00063 2.28188 R4 2.83995 -0.00121 0.00172 -0.00249 -0.00076 2.83918 R5 2.65009 -0.00010 -0.00018 -0.00047 -0.00065 2.64945 R6 2.64837 -0.00001 0.00103 -0.00085 0.00018 2.64855 R7 2.63541 0.00005 0.00077 -0.00046 0.00031 2.63572 R8 2.05847 -0.00070 -0.00141 -0.00023 -0.00164 2.05683 R9 2.63126 -0.00011 0.00044 -0.00079 -0.00036 2.63091 R10 2.05179 -0.00052 -0.00140 0.00023 -0.00117 2.05063 R11 2.63771 0.00002 0.00000 -0.00006 -0.00006 2.63765 R12 2.05444 -0.00060 -0.00131 -0.00001 -0.00132 2.05313 R13 2.64072 0.00020 0.00024 0.00036 0.00060 2.64132 R14 2.05464 -0.00062 -0.00128 -0.00007 -0.00135 2.05329 R15 2.05484 -0.00057 -0.00132 0.00009 -0.00123 2.05361 A1 1.92014 0.00008 0.00055 -0.00122 -0.00066 1.91948 A2 2.09479 -0.00045 0.00003 -0.00091 -0.00088 2.09391 A3 2.03620 0.00014 -0.00094 -0.00004 -0.00099 2.03521 A4 2.15219 0.00031 0.00093 0.00093 0.00185 2.15405 A5 2.14666 -0.00021 0.00110 -0.00131 -0.00020 2.14646 A6 2.05241 0.00014 -0.00113 0.00073 -0.00040 2.05201 A7 2.08379 0.00006 0.00008 0.00054 0.00062 2.08441 A8 2.09939 -0.00000 -0.00031 -0.00008 -0.00039 2.09900 A9 2.10761 -0.00001 0.00074 -0.00044 0.00030 2.10791 A10 2.07523 0.00001 -0.00047 0.00066 0.00020 2.07543 A11 2.09865 0.00000 0.00017 -0.00032 -0.00015 2.09849 A12 2.06614 0.00019 -0.00029 0.00124 0.00096 2.06710 A13 2.11840 -0.00019 0.00012 -0.00093 -0.00081 2.11759 A14 2.09371 -0.00002 0.00020 -0.00016 0.00004 2.09376 A15 2.09145 -0.00001 0.00016 -0.00032 -0.00016 2.09129 A16 2.09799 0.00003 -0.00036 0.00047 0.00011 2.09811 A17 2.09594 -0.00001 -0.00044 0.00022 -0.00022 2.09571 A18 2.09169 0.00000 0.00073 -0.00050 0.00023 2.09192 A19 2.09555 0.00001 -0.00029 0.00029 -0.00000 2.09555 A20 2.09459 -0.00003 0.00032 -0.00020 0.00012 2.09471 A21 2.09326 0.00001 -0.00027 0.00016 -0.00011 2.09315 A22 2.09530 0.00002 -0.00005 0.00004 -0.00001 2.09529 D1 -2.99895 0.00048 0.00838 0.01267 0.02105 -2.97790 D2 0.13968 0.00037 0.01038 0.00643 0.01681 0.15649 D3 0.41741 -0.00009 -0.00705 -0.00279 -0.00983 0.40758 D4 -2.75148 -0.00008 -0.00480 -0.00440 -0.00921 -2.76069 D5 -2.72726 -0.00020 -0.00498 -0.00926 -0.01424 -2.74149 D6 0.38704 -0.00020 -0.00273 -0.01087 -0.01361 0.37343 D7 3.12887 0.00003 0.00131 0.00086 0.00218 3.13105 D8 0.03482 -0.00002 0.00198 -0.00258 -0.00058 0.03424 D9 0.01504 0.00003 -0.00093 0.00249 0.00156 0.01660 D10 -3.07901 -0.00003 -0.00025 -0.00094 -0.00120 -3.08020 D11 -3.14158 0.00000 -0.00130 0.00104 -0.00025 3.14136 D12 0.00120 0.00001 -0.00114 0.00109 -0.00004 0.00116 D13 -0.02627 0.00000 0.00088 -0.00054 0.00034 -0.02592 D14 3.11651 0.00001 0.00104 -0.00049 0.00055 3.11706 D15 0.00528 -0.00004 0.00058 -0.00302 -0.00244 0.00284 D16 -3.12854 -0.00003 0.00010 -0.00185 -0.00175 -3.13030 D17 3.10020 0.00001 -0.00006 0.00032 0.00027 3.10047 D18 -0.03362 0.00002 -0.00054 0.00149 0.00096 -0.03267 D19 0.01718 -0.00002 -0.00050 -0.00087 -0.00137 0.01580 D20 -3.12934 0.00000 -0.00078 0.00061 -0.00017 -3.12951 D21 -3.12564 -0.00002 -0.00066 -0.00092 -0.00158 -3.12722 D22 0.01103 -0.00000 -0.00094 0.00056 -0.00038 0.01065 D23 -0.01456 0.00002 -0.00019 0.00161 0.00141 -0.01314 D24 3.13578 0.00002 -0.00040 0.00135 0.00095 3.13673 D25 3.11924 0.00001 0.00029 0.00043 0.00072 3.11996 D26 -0.01361 0.00001 0.00009 0.00017 0.00026 -0.01335 D27 0.00335 0.00000 0.00015 0.00034 0.00048 0.00384 D28 3.13619 0.00001 0.00035 0.00060 0.00095 3.13714 D29 -3.13330 -0.00002 0.00042 -0.00114 -0.00072 -3.13402 D30 -0.00046 -0.00001 0.00063 -0.00089 -0.00026 -0.00073 Item Value Threshold Converged? Maximum Force 0.001591 0.002500 YES RMS Force 0.000365 0.001667 YES Maximum Displacement 0.023586 0.010000 NO RMS Displacement 0.004375 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.226836 0.000000 3 C 1.362609 1.207519 0.000000 4 C 2.438829 2.390338 1.502431 0.000000 5 C 2.916818 3.629254 2.552733 1.402028 0.000000 6 C 3.669277 2.856299 2.484143 1.401554 2.420945 7 C 4.297806 4.795237 3.823489 2.425308 1.394764 8 C 4.836264 4.239013 3.775345 2.422338 2.791691 9 C 5.089726 5.040065 4.299813 2.798484 2.416241 10 H 0.971638 3.015453 1.924959 2.412485 2.448515 11 H 2.658976 3.952241 2.796053 2.170699 1.088426 12 H 3.944630 2.542963 2.640817 2.142501 3.395377 13 H 4.963408 5.740498 4.701996 3.408228 2.152436 14 H 5.778894 4.903958 4.634404 3.405883 3.878244 15 H 6.154219 6.105124 5.386421 3.885205 3.400613 6 7 8 9 10 6 C 0.000000 7 C 2.793706 0.000000 8 C 1.392216 2.419475 0.000000 9 C 2.417080 1.395786 1.397726 0.000000 10 H 3.737303 3.770117 4.705401 4.719303 0.000000 11 H 3.413657 2.144293 3.879319 3.395116 2.017555 12 H 1.085145 3.878563 2.164914 3.409307 4.235172 13 H 3.880058 1.086467 3.405453 2.157510 4.306126 14 H 2.150602 3.404308 1.086553 2.157769 5.713134 15 H 3.401534 2.154703 2.157756 1.086724 5.733841 11 12 13 14 15 11 H 0.000000 12 H 4.300156 0.000000 13 H 2.461526 4.964813 0.000000 14 H 4.965796 2.497456 4.303727 0.000000 15 H 4.289010 4.310093 2.484732 2.486293 0.000000 Framework group C1[X(C7H6O2)] Deg. of freedom 39 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.425150 1.006743 0.290721 2 8 0 2.331665 -1.134007 -0.315285 3 6 0 1.735179 -0.121940 -0.035953 4 6 0 0.236090 -0.024005 -0.014988 5 6 0 -0.451534 1.189724 -0.155406 6 6 0 -0.489993 -1.215112 0.120739 7 6 0 -1.846011 1.213464 -0.140071 8 6 0 -1.881709 -1.188652 0.147022 9 6 0 -2.561746 0.025758 0.018981 10 1 0 1.814785 1.682570 0.629533 11 1 0 0.088851 2.120218 -0.319226 12 1 0 0.058298 -2.147743 0.205105 13 1 0 -2.371693 2.156692 -0.260038 14 1 0 -2.438247 -2.114517 0.263806 15 1 0 -3.648167 0.045476 0.035387 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8263057 1.2090950 0.9343712 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 404.0106047202 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -420.810563238 A.U. after 11 cycles Convg = 0.5438D-08 -V/T = 2.0093 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001131559 RMS 0.000214328 Step number 6 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.50D+00 RLast= 3.72D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.01217 0.01883 0.01924 0.01941 0.01981 Eigenvalues --- 0.01994 0.02009 0.02011 0.02022 0.02025 Eigenvalues --- 0.02825 0.03534 0.15907 0.15991 0.15998 Eigenvalues --- 0.16001 0.16015 0.16474 0.21998 0.22023 Eigenvalues --- 0.23529 0.24437 0.25087 0.31014 0.39115 Eigenvalues --- 0.40183 0.40276 0.43259 0.43640 0.43730 Eigenvalues --- 0.43813 0.43843 0.44131 0.44548 0.44792 Eigenvalues --- 0.48088 0.63748 0.73122 0.990341000.00000 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 DIIS coeff's: 1.11212 0.10094 -0.27664 0.04701 0.01300 DIIS coeff's: 0.00357 Cosine: 0.973 > 0.500 Length: 0.940 GDIIS step was calculated using 6 of the last 6 vectors. Iteration 1 RMS(Cart)= 0.00373119 RMS(Int)= 0.00002297 Iteration 2 RMS(Cart)= 0.00002838 RMS(Int)= 0.00000465 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000465 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.57496 -0.00056 0.00154 0.00043 0.00198 2.57693 R2 1.83613 -0.00080 -0.00117 -0.00046 -0.00163 1.83450 R3 2.28188 0.00038 -0.00028 0.00045 0.00017 2.28205 R4 2.83918 -0.00113 -0.00017 -0.00243 -0.00259 2.83659 R5 2.64945 0.00014 -0.00005 0.00017 0.00012 2.64957 R6 2.64855 -0.00003 0.00052 -0.00044 0.00008 2.64863 R7 2.63572 -0.00001 0.00043 -0.00029 0.00014 2.63587 R8 2.05683 -0.00019 -0.00129 0.00024 -0.00105 2.05578 R9 2.63091 0.00003 0.00016 -0.00020 -0.00004 2.63087 R10 2.05063 -0.00010 -0.00116 0.00049 -0.00067 2.04996 R11 2.63765 -0.00000 -0.00005 0.00003 -0.00002 2.63763 R12 2.05313 -0.00013 -0.00115 0.00038 -0.00077 2.05236 R13 2.64132 0.00001 0.00023 0.00003 0.00026 2.64158 R14 2.05329 -0.00014 -0.00115 0.00035 -0.00080 2.05249 R15 2.05361 -0.00012 -0.00113 0.00040 -0.00073 2.05288 A1 1.91948 -0.00002 0.00074 -0.00066 0.00008 1.91956 A2 2.09391 -0.00045 -0.00153 0.00011 -0.00144 2.09247 A3 2.03521 0.00030 0.00060 -0.00008 0.00050 2.03571 A4 2.15405 0.00015 0.00094 0.00003 0.00096 2.15500 A5 2.14646 -0.00006 0.00014 -0.00035 -0.00021 2.14625 A6 2.05201 0.00015 0.00018 0.00015 0.00033 2.05234 A7 2.08441 -0.00009 -0.00029 0.00016 -0.00012 2.08429 A8 2.09900 0.00006 0.00010 -0.00002 0.00008 2.09908 A9 2.10791 -0.00005 0.00027 -0.00039 -0.00012 2.10778 A10 2.07543 -0.00001 -0.00040 0.00044 0.00004 2.07547 A11 2.09849 0.00003 0.00028 -0.00022 0.00006 2.09855 A12 2.06710 0.00005 0.00037 0.00026 0.00063 2.06773 A13 2.11759 -0.00008 -0.00065 -0.00004 -0.00069 2.11690 A14 2.09376 -0.00000 0.00006 -0.00005 0.00001 2.09376 A15 2.09129 -0.00000 0.00013 -0.00020 -0.00008 2.09121 A16 2.09811 0.00001 -0.00018 0.00025 0.00007 2.09818 A17 2.09571 0.00004 -0.00018 0.00023 0.00006 2.09577 A18 2.09192 -0.00003 0.00036 -0.00036 0.00000 2.09192 A19 2.09555 -0.00002 -0.00018 0.00012 -0.00006 2.09549 A20 2.09471 -0.00003 0.00004 -0.00013 -0.00009 2.09462 A21 2.09315 0.00003 -0.00011 0.00019 0.00009 2.09323 A22 2.09529 0.00001 0.00007 -0.00006 0.00000 2.09529 D1 -2.97790 0.00005 0.00577 0.00237 0.00814 -2.96975 D2 0.15649 0.00033 0.00667 0.01067 0.01733 0.17383 D3 0.40758 -0.00022 -0.00453 -0.00892 -0.01345 0.39413 D4 -2.76069 -0.00022 -0.00276 -0.01064 -0.01340 -2.77409 D5 -2.74149 0.00007 -0.00360 -0.00031 -0.00390 -2.74540 D6 0.37343 0.00006 -0.00184 -0.00202 -0.00386 0.36956 D7 3.13105 -0.00001 0.00028 0.00012 0.00041 3.13146 D8 0.03424 0.00001 0.00086 -0.00042 0.00046 0.03470 D9 0.01660 -0.00001 -0.00150 0.00187 0.00036 0.01696 D10 -3.08020 0.00001 -0.00092 0.00133 0.00041 -3.07979 D11 3.14136 -0.00000 -0.00051 0.00021 -0.00029 3.14107 D12 0.00116 0.00001 -0.00057 0.00103 0.00047 0.00163 D13 -0.02592 -0.00001 0.00120 -0.00145 -0.00025 -0.02617 D14 3.11706 0.00001 0.00114 -0.00063 0.00051 3.11757 D15 0.00284 0.00001 0.00098 -0.00128 -0.00029 0.00255 D16 -3.13030 0.00001 0.00055 -0.00076 -0.00021 -3.13051 D17 3.10047 -0.00001 0.00042 -0.00077 -0.00034 3.10013 D18 -0.03267 -0.00001 -0.00002 -0.00025 -0.00026 -0.03293 D19 0.01580 0.00001 -0.00040 0.00045 0.00006 0.01587 D20 -3.12951 0.00000 -0.00077 0.00083 0.00005 -3.12946 D21 -3.12722 0.00000 -0.00033 -0.00039 -0.00071 -3.12793 D22 0.01065 -0.00001 -0.00070 -0.00002 -0.00072 0.00993 D23 -0.01314 -0.00001 -0.00016 0.00026 0.00010 -0.01304 D24 3.13673 -0.00000 -0.00029 0.00058 0.00029 3.13702 D25 3.11996 -0.00001 0.00028 -0.00026 0.00002 3.11998 D26 -0.01335 0.00000 0.00015 0.00006 0.00021 -0.01314 D27 0.00384 -0.00000 -0.00013 0.00015 0.00001 0.00385 D28 3.13714 -0.00001 -0.00001 -0.00017 -0.00018 3.13696 D29 -3.13402 0.00001 0.00025 -0.00022 0.00002 -3.13400 D30 -0.00073 -0.00000 0.00037 -0.00054 -0.00017 -0.00089 Item Value Threshold Converged? Maximum Force 0.001132 0.002500 YES RMS Force 0.000214 0.001667 YES Maximum Displacement 0.017940 0.010000 NO RMS Displacement 0.003740 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.226915 0.000000 3 C 1.363655 1.207608 0.000000 4 C 2.438890 2.389777 1.501060 0.000000 5 C 2.913773 3.629087 2.551425 1.402091 0.000000 6 C 3.671696 2.855769 2.483241 1.401597 2.420951 7 C 4.295679 4.795239 3.822246 2.425487 1.394840 8 C 4.838000 4.238658 3.774269 2.422399 2.791683 9 C 5.089690 5.040017 4.298668 2.798694 2.416301 10 H 0.970775 3.014609 1.925290 2.414657 2.448873 11 H 2.652822 3.951890 2.794654 2.170219 1.087871 12 H 3.949092 2.543101 2.640986 2.142647 3.395339 13 H 4.959728 5.740192 4.700366 3.407979 2.152122 14 H 5.781145 4.903298 4.633123 3.405545 3.877815 15 H 6.153793 6.104720 5.384889 3.885028 3.400349 6 7 8 9 10 6 C 0.000000 7 C 2.793785 0.000000 8 C 1.392195 2.419518 0.000000 9 C 2.417219 1.395773 1.397861 0.000000 10 H 3.740960 3.771358 4.709084 4.722092 0.000000 11 H 3.413108 2.143929 3.878749 3.394660 2.014757 12 H 1.084792 3.878308 2.164187 3.408861 4.239467 13 H 3.879731 1.086062 3.405172 2.157204 4.306025 14 H 2.150238 3.403939 1.086132 2.157505 5.716906 15 H 3.401287 2.154423 2.157559 1.086337 5.736337 11 12 13 14 15 11 H 0.000000 12 H 4.299728 0.000000 13 H 2.461099 4.964157 0.000000 14 H 4.964803 2.496397 4.303106 0.000000 15 H 4.288318 4.309195 2.484467 2.485968 0.000000 Framework group C1[X(C7H6O2)] Deg. of freedom 39 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.425401 1.008870 0.281840 2 8 0 2.331288 -1.135999 -0.309623 3 6 0 1.733995 -0.123656 -0.032639 4 6 0 0.236304 -0.025023 -0.013300 5 6 0 -0.450246 1.189605 -0.151818 6 6 0 -0.491024 -1.215821 0.118859 7 6 0 -1.844792 1.214556 -0.137689 8 6 0 -1.882723 -1.188232 0.143811 9 6 0 -2.561730 0.027133 0.017902 10 1 0 1.818315 1.682993 0.627397 11 1 0 0.090873 2.119451 -0.313183 12 1 0 0.055570 -2.149120 0.202292 13 1 0 -2.369254 2.158211 -0.255935 14 1 0 -2.439955 -2.113529 0.257835 15 1 0 -3.647767 0.047657 0.033104 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8263562 1.2098248 0.9341467 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 404.0362587748 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) SCF Done: E(RB+HF-LYP) = -420.810571147 A.U. after 9 cycles Convg = 0.9087D-08 -V/T = 2.0093 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001105686 RMS 0.000172304 Step number 7 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.94D-01 RLast= 2.80D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00889 0.01884 0.01925 0.01947 0.01986 Eigenvalues --- 0.01995 0.02009 0.02012 0.02024 0.02033 Eigenvalues --- 0.02876 0.04944 0.15697 0.15994 0.15999 Eigenvalues --- 0.16002 0.16035 0.16436 0.21992 0.22018 Eigenvalues --- 0.23101 0.23978 0.25280 0.30361 0.37090 Eigenvalues --- 0.40198 0.40393 0.43308 0.43645 0.43728 Eigenvalues --- 0.43813 0.43843 0.44145 0.44572 0.44871 Eigenvalues --- 0.49461 0.62650 0.78240 1.005201000.00000 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 DIIS coeff's: 0.86346 0.44538 -0.40784 0.05732 0.04355 DIIS coeff's: -0.00090 -0.00097 Cosine: 0.983 > 0.500 Length: 0.997 GDIIS step was calculated using 7 of the last 7 vectors. Iteration 1 RMS(Cart)= 0.00112518 RMS(Int)= 0.00000223 Iteration 2 RMS(Cart)= 0.00000232 RMS(Int)= 0.00000123 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000123 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.57693 -0.00111 -0.00119 -0.00031 -0.00150 2.57544 R2 1.83450 0.00002 -0.00076 0.00019 -0.00057 1.83393 R3 2.28205 0.00026 0.00067 -0.00013 0.00054 2.28259 R4 2.83659 -0.00054 -0.00144 -0.00070 -0.00215 2.83444 R5 2.64957 0.00015 -0.00004 0.00050 0.00046 2.65003 R6 2.64863 -0.00000 -0.00026 0.00028 0.00002 2.64865 R7 2.63587 -0.00008 -0.00013 0.00001 -0.00012 2.63574 R8 2.05578 0.00012 -0.00036 0.00030 -0.00006 2.05572 R9 2.63087 0.00002 -0.00019 0.00028 0.00009 2.63095 R10 2.04996 0.00014 -0.00022 0.00028 0.00006 2.05002 R11 2.63763 0.00000 0.00001 0.00002 0.00002 2.63765 R12 2.05236 0.00015 -0.00031 0.00036 0.00005 2.05241 R13 2.64158 -0.00009 0.00012 -0.00025 -0.00013 2.64144 R14 2.05249 0.00015 -0.00033 0.00037 0.00004 2.05254 R15 2.05288 0.00014 -0.00028 0.00031 0.00003 2.05291 A1 1.91956 -0.00003 0.00014 0.00033 0.00047 1.92003 A2 2.09247 -0.00022 -0.00105 0.00001 -0.00104 2.09144 A3 2.03571 0.00028 0.00077 0.00053 0.00131 2.03701 A4 2.15500 -0.00005 0.00027 -0.00054 -0.00027 2.15473 A5 2.14625 0.00006 -0.00067 0.00070 0.00002 2.14627 A6 2.05234 0.00006 0.00073 -0.00022 0.00051 2.05285 A7 2.08429 -0.00012 -0.00006 -0.00048 -0.00055 2.08374 A8 2.09908 0.00005 0.00015 0.00015 0.00030 2.09939 A9 2.10778 -0.00003 -0.00021 -0.00001 -0.00021 2.10757 A10 2.07547 -0.00002 0.00009 -0.00024 -0.00015 2.07532 A11 2.09855 0.00005 0.00002 0.00024 0.00025 2.09881 A12 2.06773 -0.00005 0.00059 -0.00058 0.00000 2.06773 A13 2.11690 -0.00000 -0.00060 0.00035 -0.00026 2.11664 A14 2.09376 0.00002 -0.00008 0.00011 0.00003 2.09379 A15 2.09121 -0.00001 -0.00006 0.00002 -0.00004 2.09117 A16 2.09818 -0.00001 0.00013 -0.00012 0.00001 2.09819 A17 2.09577 0.00002 0.00011 0.00001 0.00012 2.09589 A18 2.09192 -0.00002 -0.00019 0.00007 -0.00011 2.09181 A19 2.09549 -0.00000 0.00008 -0.00009 -0.00001 2.09548 A20 2.09462 -0.00002 -0.00013 -0.00003 -0.00016 2.09447 A21 2.09323 0.00002 0.00007 0.00008 0.00015 2.09339 A22 2.09529 -0.00000 0.00006 -0.00005 0.00000 2.09530 D1 -2.96975 0.00022 0.00189 0.00376 0.00565 -2.96410 D2 0.17383 -0.00002 -0.00126 0.00333 0.00208 0.17591 D3 0.39413 0.00010 0.00151 -0.00210 -0.00060 0.39353 D4 -2.77409 0.00008 0.00118 -0.00233 -0.00115 -2.77525 D5 -2.74540 -0.00015 -0.00176 -0.00255 -0.00431 -2.74970 D6 0.36956 -0.00016 -0.00209 -0.00278 -0.00486 0.36470 D7 3.13146 -0.00003 -0.00011 -0.00134 -0.00145 3.13000 D8 0.03470 -0.00000 -0.00101 0.00104 0.00003 0.03474 D9 0.01696 -0.00002 0.00021 -0.00111 -0.00091 0.01606 D10 -3.07979 0.00001 -0.00069 0.00127 0.00058 -3.07921 D11 3.14107 0.00002 0.00050 0.00047 0.00097 -3.14115 D12 0.00163 0.00001 0.00034 0.00049 0.00082 0.00245 D13 -0.02617 0.00001 0.00017 0.00027 0.00044 -0.02573 D14 3.11757 0.00000 0.00001 0.00029 0.00030 3.11787 D15 0.00255 0.00002 -0.00049 0.00140 0.00090 0.00345 D16 -3.13051 0.00002 -0.00025 0.00097 0.00072 -3.12979 D17 3.10013 -0.00001 0.00038 -0.00094 -0.00056 3.09957 D18 -0.03293 -0.00001 0.00063 -0.00137 -0.00074 -0.03367 D19 0.01587 -0.00000 -0.00026 0.00029 0.00003 0.01590 D20 -3.12946 -0.00001 0.00006 -0.00038 -0.00032 -3.12977 D21 -3.12793 0.00001 -0.00009 0.00027 0.00018 -3.12776 D22 0.00993 0.00000 0.00022 -0.00039 -0.00017 0.00975 D23 -0.01304 -0.00001 0.00040 -0.00084 -0.00044 -0.01348 D24 3.13702 -0.00001 0.00031 -0.00052 -0.00021 3.13682 D25 3.11998 -0.00001 0.00016 -0.00041 -0.00025 3.11973 D26 -0.01314 -0.00000 0.00007 -0.00009 -0.00002 -0.01316 D27 0.00385 0.00000 -0.00003 0.00000 -0.00003 0.00382 D28 3.13696 -0.00000 0.00006 -0.00032 -0.00026 3.13670 D29 -3.13400 0.00001 -0.00034 0.00067 0.00032 -3.13368 D30 -0.00089 0.00000 -0.00025 0.00034 0.00009 -0.00080 Item Value Threshold Converged? Maximum Force 0.001106 0.002500 YES RMS Force 0.000172 0.001667 YES Maximum Displacement 0.004873 0.010000 YES RMS Displacement 0.001125 0.006667 YES Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.3637 -DE/DX = -0.0011 ! ! R2 R(1,10) 0.9708 -DE/DX = 0.0 ! ! R3 R(2,3) 1.2076 -DE/DX = 0.0003 ! ! R4 R(3,4) 1.5011 -DE/DX = -0.0005 ! ! R5 R(4,5) 1.4021 -DE/DX = 0.0001 ! ! R6 R(4,6) 1.4016 -DE/DX = 0.0 ! ! R7 R(5,7) 1.3948 -DE/DX = -0.0001 ! ! R8 R(5,11) 1.0879 -DE/DX = 0.0001 ! ! R9 R(6,8) 1.3922 -DE/DX = 0.0 ! ! R10 R(6,12) 1.0848 -DE/DX = 0.0001 ! ! R11 R(7,9) 1.3958 -DE/DX = 0.0 ! ! R12 R(7,13) 1.0861 -DE/DX = 0.0001 ! ! R13 R(8,9) 1.3979 -DE/DX = -0.0001 ! ! R14 R(8,14) 1.0861 -DE/DX = 0.0002 ! ! R15 R(9,15) 1.0863 -DE/DX = 0.0001 ! ! A1 A(3,1,10) 109.9826 -DE/DX = 0.0 ! ! A2 A(1,3,2) 119.8899 -DE/DX = -0.0002 ! ! A3 A(1,3,4) 116.6374 -DE/DX = 0.0003 ! ! A4 A(2,3,4) 123.4726 -DE/DX = -0.0001 ! ! A5 A(3,4,5) 122.971 -DE/DX = 0.0001 ! ! A6 A(3,4,6) 117.5907 -DE/DX = 0.0001 ! ! A7 A(5,4,6) 119.421 -DE/DX = -0.0001 ! ! A8 A(4,5,7) 120.2686 -DE/DX = 0.0 ! ! A9 A(4,5,11) 120.7671 -DE/DX = 0.0 ! ! A10 A(7,5,11) 118.9155 -DE/DX = 0.0 ! ! A11 A(4,6,8) 120.2383 -DE/DX = 0.0001 ! ! A12 A(4,6,12) 118.4722 -DE/DX = 0.0 ! ! A13 A(8,6,12) 121.2894 -DE/DX = 0.0 ! ! A14 A(5,7,9) 119.9638 -DE/DX = 0.0 ! ! A15 A(5,7,13) 119.8176 -DE/DX = 0.0 ! ! A16 A(9,7,13) 120.2168 -DE/DX = 0.0 ! ! A17 A(6,8,9) 120.0787 -DE/DX = 0.0 ! ! A18 A(6,8,14) 119.8585 -DE/DX = 0.0 ! ! A19 A(9,8,14) 120.0625 -DE/DX = 0.0 ! ! A20 A(7,9,8) 120.0131 -DE/DX = 0.0 ! ! A21 A(7,9,15) 119.9335 -DE/DX = 0.0 ! ! A22 A(8,9,15) 120.0516 -DE/DX = 0.0 ! ! D1 D(10,1,3,2) -170.1543 -DE/DX = 0.0002 ! ! D2 D(10,1,3,4) 9.9596 -DE/DX = 0.0 ! ! D3 D(1,3,4,5) 22.582 -DE/DX = 0.0001 ! ! D4 D(1,3,4,6) -158.9438 -DE/DX = 0.0001 ! ! D5 D(2,3,4,5) -157.2997 -DE/DX = -0.0002 ! ! D6 D(2,3,4,6) 21.1745 -DE/DX = -0.0002 ! ! D7 D(3,4,5,7) 179.4193 -DE/DX = 0.0 ! ! D8 D(3,4,5,11) 1.9884 -DE/DX = 0.0 ! ! D9 D(6,4,5,7) 0.9719 -DE/DX = 0.0 ! ! D10 D(6,4,5,11) -176.459 -DE/DX = 0.0 ! ! D11 D(3,4,6,8) -180.0299 -DE/DX = 0.0 ! ! D12 D(3,4,6,12) 0.0932 -DE/DX = 0.0 ! ! D13 D(5,4,6,8) -1.4996 -DE/DX = 0.0 ! ! D14 D(5,4,6,12) 178.6235 -DE/DX = 0.0 ! ! D15 D(4,5,7,9) 0.1461 -DE/DX = 0.0 ! ! D16 D(4,5,7,13) -179.3649 -DE/DX = 0.0 ! ! D17 D(11,5,7,9) 177.6242 -DE/DX = 0.0 ! ! D18 D(11,5,7,13) -1.8868 -DE/DX = 0.0 ! ! D19 D(4,6,8,9) 0.9091 -DE/DX = 0.0 ! ! D20 D(4,6,8,14) -179.3047 -DE/DX = 0.0 ! ! D21 D(12,6,8,9) -179.2175 -DE/DX = 0.0 ! ! D22 D(12,6,8,14) 0.5687 -DE/DX = 0.0 ! ! D23 D(5,7,9,8) -0.7472 -DE/DX = 0.0 ! ! D24 D(5,7,9,15) 179.7383 -DE/DX = 0.0 ! ! D25 D(13,7,9,8) 178.7619 -DE/DX = 0.0 ! ! D26 D(13,7,9,15) -0.7527 -DE/DX = 0.0 ! ! D27 D(6,8,9,7) 0.2206 -DE/DX = 0.0 ! ! D28 D(6,8,9,15) 179.7346 -DE/DX = 0.0 ! ! D29 D(14,8,9,7) -179.5651 -DE/DX = 0.0 ! ! D30 D(14,8,9,15) -0.0511 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.226915 0.000000 3 C 1.363655 1.207608 0.000000 4 C 2.438890 2.389777 1.501060 0.000000 5 C 2.913773 3.629087 2.551425 1.402091 0.000000 6 C 3.671696 2.855769 2.483241 1.401597 2.420951 7 C 4.295679 4.795239 3.822246 2.425487 1.394840 8 C 4.838000 4.238658 3.774269 2.422399 2.791683 9 C 5.089690 5.040017 4.298668 2.798694 2.416301 10 H 0.970775 3.014609 1.925290 2.414657 2.448873 11 H 2.652822 3.951890 2.794654 2.170219 1.087871 12 H 3.949092 2.543101 2.640986 2.142647 3.395339 13 H 4.959728 5.740192 4.700366 3.407979 2.152122 14 H 5.781145 4.903298 4.633123 3.405545 3.877815 15 H 6.153793 6.104720 5.384889 3.885028 3.400349 6 7 8 9 10 6 C 0.000000 7 C 2.793785 0.000000 8 C 1.392195 2.419518 0.000000 9 C 2.417219 1.395773 1.397861 0.000000 10 H 3.740960 3.771358 4.709084 4.722092 0.000000 11 H 3.413108 2.143929 3.878749 3.394660 2.014757 12 H 1.084792 3.878308 2.164187 3.408861 4.239467 13 H 3.879731 1.086062 3.405172 2.157204 4.306025 14 H 2.150238 3.403939 1.086132 2.157505 5.716906 15 H 3.401287 2.154423 2.157559 1.086337 5.736337 11 12 13 14 15 11 H 0.000000 12 H 4.299728 0.000000 13 H 2.461099 4.964157 0.000000 14 H 4.964803 2.496397 4.303106 0.000000 15 H 4.288318 4.309195 2.484467 2.485968 0.000000 Framework group C1[X(C7H6O2)] Deg. of freedom 39 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.425401 1.008870 0.281840 2 8 0 2.331288 -1.135999 -0.309623 3 6 0 1.733995 -0.123656 -0.032639 4 6 0 0.236304 -0.025023 -0.013300 5 6 0 -0.450246 1.189605 -0.151818 6 6 0 -0.491024 -1.215821 0.118859 7 6 0 -1.844792 1.214556 -0.137689 8 6 0 -1.882723 -1.188232 0.143811 9 6 0 -2.561730 0.027133 0.017902 10 1 0 1.818315 1.682993 0.627397 11 1 0 0.090873 2.119451 -0.313183 12 1 0 0.055570 -2.149120 0.202292 13 1 0 -2.369254 2.158211 -0.255935 14 1 0 -2.439955 -2.113529 0.257835 15 1 0 -3.647767 0.047657 0.033104 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8263562 1.2098248 0.9341467 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.19510 -19.13328 -10.32100 -10.21953 -10.21892 Alpha occ. eigenvalues -- -10.21301 -10.21222 -10.20931 -10.20867 -1.09783 Alpha occ. eigenvalues -- -1.01672 -0.87469 -0.77594 -0.76589 -0.65290 Alpha occ. eigenvalues -- -0.62538 -0.60791 -0.56208 -0.50491 -0.47474 Alpha occ. eigenvalues -- -0.46269 -0.44723 -0.44067 -0.43338 -0.39592 Alpha occ. eigenvalues -- -0.38065 -0.36740 -0.36321 -0.31636 -0.27843 Alpha occ. eigenvalues -- -0.27243 -0.26514 Alpha virt. eigenvalues -- -0.05089 -0.02214 0.04675 0.05927 0.09146 Alpha virt. eigenvalues -- 0.13169 0.14543 0.15359 0.17593 0.18341 Alpha virt. eigenvalues -- 0.22466 0.26696 0.28284 0.29220 0.30445 Alpha virt. eigenvalues -- 0.35932 0.38709 0.46882 0.50554 0.52109 Alpha virt. eigenvalues -- 0.53398 0.54239 0.55527 0.57104 0.57674 Alpha virt. eigenvalues -- 0.58717 0.58946 0.60135 0.60654 0.62599 Alpha virt. eigenvalues -- 0.65102 0.67602 0.69570 0.72574 0.74956 Alpha virt. eigenvalues -- 0.77999 0.80624 0.82051 0.82231 0.83904 Alpha virt. eigenvalues -- 0.86189 0.88911 0.92280 0.93971 0.95315 Alpha virt. eigenvalues -- 0.97328 0.98922 1.02379 1.06196 1.06724 Alpha virt. eigenvalues -- 1.10565 1.12704 1.16158 1.18514 1.21370 Alpha virt. eigenvalues -- 1.24291 1.31095 1.35866 1.39049 1.40915 Alpha virt. eigenvalues -- 1.42743 1.45616 1.46452 1.47426 1.49400 Alpha virt. eigenvalues -- 1.50175 1.64919 1.70114 1.75760 1.76263 Alpha virt. eigenvalues -- 1.77563 1.83625 1.84729 1.86015 1.88697 Alpha virt. eigenvalues -- 1.90776 1.92408 1.96006 2.00110 2.03413 Alpha virt. eigenvalues -- 2.04915 2.12163 2.12909 2.13081 2.15098 Alpha virt. eigenvalues -- 2.26080 2.26459 2.28720 2.29266 2.41059 Alpha virt. eigenvalues -- 2.44967 2.49957 2.57028 2.59103 2.61381 Alpha virt. eigenvalues -- 2.63122 2.68685 2.70520 2.72128 2.74375 Alpha virt. eigenvalues -- 2.80847 2.86628 2.97588 3.06689 3.14458 Alpha virt. eigenvalues -- 3.40484 3.85076 4.05221 4.08084 4.09566 Alpha virt. eigenvalues -- 4.19469 4.30500 4.32870 4.44067 4.69406 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 O -0.574630 2 O -0.443448 3 C 0.547193 4 C 0.055512 5 C -0.197348 6 C -0.149961 7 C -0.131278 8 C -0.133308 9 C -0.119068 10 H 0.410457 11 H 0.134750 12 H 0.170430 13 H 0.142415 14 H 0.145082 15 H 0.143202 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.164173 2 O -0.443448 3 C 0.547193 4 C 0.055512 5 C -0.062598 6 C 0.020469 7 C 0.011137 8 C 0.011774 9 C 0.024134 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 1177.9868 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.0988 Y= 2.2743 Z= 0.9384 Tot= 4.7805 1\1\GINC-CHAROLAIS\FOpt\RB3LYP\6-31G(d)\C7H6O2\MILO\04-Oct-2006\0\\#T B3LYP/6-31G* OPT=(GDIIS,LOOSE)\\Benzoate_3480\\0,1\O,-0.3346895868,-2. 5827440469,0.4441151061\O,-2.08347894,-1.5154564266,-0.4286870184\C,-0 .9460677749,-1.458534614,-0.0269746298\C,-0.1350363439,-0.1955114137,- 0.0135362118\C,1.2669517753,-0.1891004396,0.002203022\C,-0.8287385898, 1.0218243731,-0.0502041008\C,1.9645572765,1.0187594244,0.0019699925\C, -0.131422095,2.2267473635,-0.0393250309\C,1.2661501821,2.2271645403,-0 .0108971773\H,0.5066598073,-2.3497042437,0.8686476949\H,1.8280815255,- 1.1206234533,-0.027147871\H,-1.912726203,0.9985018791,-0.0848536194\H, 3.0506113333,1.0151365188,0.0037744329\H,-0.6755578321,3.1665901059,-0 .056488166\H,1.8099130009,3.1676075777,-0.0067723566\\Version=IA64L-G0 3RevC.02\State=1-A\HF=-420.8105711\RMSD=9.087e-09\RMSF=3.254e-04\Dipol e=1.5185905,1.0076331,0.4646671\PG=C01 [X(C7H6O2)]\\@ If your ship doesn't come in, swim out to it! -- Jonathan Winters Job cpu time: 0 days 0 hours 2 minutes 44.4 seconds. File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 30 Scr= 1 Normal termination of Gaussian 03 at Wed Oct 4 03:31:07 2006. Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-21043.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 21949. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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 FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- 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 03, Revision C.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, 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, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA64L-G03RevC.02 12-Jun-2004 4-Oct-2006 ****************************************** %mem=1gb %nproc=10 Will use up to 10 processors via shared memory. %chk=temp.chk ------------------------------------------------- #t pbe1pbe/3-21g** guess=read geom=checkpoint nmr ------------------------------------------------- ------------- Benzoate_3480 ------------- Redundant internal coordinates taken from checkpoint file: temp.chk Charge = 0 Multiplicity = 1 O,0,-0.3346895868,-2.5827440469,0.4441151061 O,0,-2.08347894,-1.5154564266,-0.4286870184 C,0,-0.9460677749,-1.458534614,-0.0269746298 C,0,-0.1350363439,-0.1955114137,-0.0135362118 C,0,1.2669517753,-0.1891004396,0.002203022 C,0,-0.8287385898,1.0218243731,-0.0502041008 C,0,1.9645572765,1.0187594244,0.0019699925 C,0,-0.131422095,2.2267473635,-0.0393250309 C,0,1.2661501821,2.2271645403,-0.0108971773 H,0,0.5066598073,-2.3497042437,0.8686476949 H,0,1.8280815255,-1.1206234533,-0.027147871 H,0,-1.912726203,0.9985018791,-0.0848536194 H,0,3.0506113333,1.0151365188,0.0037744329 H,0,-0.6755578321,3.1665901059,-0.056488166 H,0,1.8099130009,3.1676075777,-0.0067723566 Recover connectivity data from disk. Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.226915 0.000000 3 C 1.363655 1.207608 0.000000 4 C 2.438890 2.389777 1.501060 0.000000 5 C 2.913773 3.629087 2.551425 1.402091 0.000000 6 C 3.671696 2.855769 2.483241 1.401597 2.420951 7 C 4.295679 4.795239 3.822246 2.425487 1.394840 8 C 4.838000 4.238658 3.774269 2.422399 2.791683 9 C 5.089690 5.040017 4.298668 2.798694 2.416301 10 H 0.970775 3.014609 1.925290 2.414657 2.448873 11 H 2.652822 3.951890 2.794654 2.170219 1.087871 12 H 3.949092 2.543101 2.640986 2.142647 3.395339 13 H 4.959728 5.740192 4.700366 3.407979 2.152122 14 H 5.781145 4.903298 4.633123 3.405545 3.877815 15 H 6.153793 6.104720 5.384889 3.885028 3.400349 6 7 8 9 10 6 C 0.000000 7 C 2.793785 0.000000 8 C 1.392195 2.419518 0.000000 9 C 2.417219 1.395773 1.397861 0.000000 10 H 3.740960 3.771358 4.709084 4.722092 0.000000 11 H 3.413108 2.143929 3.878749 3.394660 2.014757 12 H 1.084792 3.878308 2.164187 3.408861 4.239467 13 H 3.879731 1.086062 3.405172 2.157204 4.306025 14 H 2.150238 3.403939 1.086132 2.157505 5.716906 15 H 3.401287 2.154423 2.157559 1.086337 5.736337 11 12 13 14 15 11 H 0.000000 12 H 4.299728 0.000000 13 H 2.461099 4.964157 0.000000 14 H 4.964803 2.496397 4.303106 0.000000 15 H 4.288318 4.309195 2.484467 2.485968 0.000000 Framework group C1[X(C7H6O2)] Deg. of freedom 39 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.425401 1.008870 0.281840 2 8 0 2.331288 -1.135999 -0.309623 3 6 0 1.733995 -0.123656 -0.032639 4 6 0 0.236304 -0.025023 -0.013300 5 6 0 -0.450246 1.189605 -0.151818 6 6 0 -0.491024 -1.215821 0.118859 7 6 0 -1.844792 1.214556 -0.137689 8 6 0 -1.882723 -1.188232 0.143811 9 6 0 -2.561730 0.027133 0.017902 10 1 0 1.818315 1.682993 0.627397 11 1 0 0.090873 2.119451 -0.313183 12 1 0 0.055570 -2.149120 0.202292 13 1 0 -2.369254 2.158211 -0.255935 14 1 0 -2.439955 -2.113529 0.257835 15 1 0 -3.647767 0.047657 0.033104 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8263562 1.2098248 0.9341467 111 basis functions, 171 primitive gaussians, 111 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 404.0362587748 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the checkpoint file: temp.chk Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) SCF Done: E(RPBE+HF-PBE) = -418.045165367 A.U. after 12 cycles Convg = 0.5074D-08 -V/T = 2.0083 S**2 = 0.0000 NROrb= 111 NOA= 32 NOB= 32 NVA= 79 NVB= 79 Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 O Isotropic = 169.4972 Anisotropy = 141.8110 XX= 147.0328 YX= 98.1534 ZX= 37.0410 XY= 139.4358 YY= 127.7158 ZY= -42.9332 XZ= 32.0155 YZ= -62.7250 ZZ= 233.7430 Eigenvalues: 1.4761 242.9776 264.0379 2 O Isotropic = -70.2445 Anisotropy = 618.5908 XX= -182.7313 YX= 29.1348 ZX= 0.8312 XY= 39.9199 YY= -309.4760 ZY= -188.4134 XZ= 2.6431 YZ= -208.7847 ZZ= 281.4738 Eigenvalues: -375.8425 -177.0404 342.1494 3 C Isotropic = 58.3249 Anisotropy = 78.7421 XX= 8.2941 YX= -49.0889 ZX= -15.1848 XY= -61.9289 YY= 67.6839 ZY= -14.5861 XZ= -16.1202 YZ= -24.5809 ZZ= 98.9967 Eigenvalues: -29.2854 93.4405 110.8196 4 C Isotropic = 88.3681 Anisotropy = 139.4263 XX= 12.0326 YX= 3.7712 ZX= 0.5528 XY= 2.8082 YY= 76.9313 ZY= 12.9883 XZ= 8.0759 YZ= 32.8348 ZZ= 176.1403 Eigenvalues: 11.8027 71.9826 181.3189 5 C Isotropic = 95.5582 Anisotropy = 148.5815 XX= 63.1669 YX= -35.4032 ZX= 6.5534 XY= -24.1309 YY= 32.4429 ZY= 23.5010 XZ= 5.1630 YZ= 24.3555 ZZ= 191.0649 Eigenvalues: 11.2278 80.8343 194.6126 6 C Isotropic = 88.3246 Anisotropy = 165.2333 XX= 54.7310 YX= 28.7072 ZX= -1.0196 XY= 25.2871 YY= 13.9049 ZY= 19.5183 XZ= 5.0271 YZ= 18.6912 ZZ= 196.3380 Eigenvalues: -0.8711 67.3648 198.4801 7 C Isotropic = 91.6677 Anisotropy = 159.8189 XX= 57.6089 YX= 31.1434 ZX= -2.3127 XY= 32.5927 YY= 21.8352 ZY= 22.2451 XZ= -3.8183 YZ= 20.9900 ZZ= 195.5589 Eigenvalues: 1.0687 75.7207 198.2136 8 C Isotropic = 90.1889 Anisotropy = 162.4546 XX= 54.2844 YX= -31.1871 ZX= 6.4630 XY= -31.9229 YY= 19.9342 ZY= 20.7210 XZ= 5.7963 YZ= 17.9210 ZZ= 196.3481 Eigenvalues: -0.7967 72.8715 198.4920 9 C Isotropic = 87.8392 Anisotropy = 167.0128 XX= -5.1807 YX= 1.4678 ZX= 3.1364 XY= 1.9148 YY= 71.1861 ZY= 14.9287 XZ= 0.4980 YZ= 14.1281 ZZ= 197.5122 Eigenvalues: -5.2293 69.5659 199.1811 10 H Isotropic = 25.4329 Anisotropy = 7.5031 XX= 26.7433 YX= -2.5258 ZX= -0.0201 XY= 1.5819 YY= 29.0783 ZY= 2.2260 XZ= 2.2592 YZ= 5.1223 ZZ= 20.4769 Eigenvalues: 18.9326 26.9311 30.4349 11 H Isotropic = 24.6818 Anisotropy = 5.1151 XX= 27.3150 YX= -1.5867 ZX= 0.6505 XY= -0.8873 YY= 25.6581 ZY= -0.3992 XZ= 0.7296 YZ= -0.8520 ZZ= 21.0724 Eigenvalues: 20.9436 25.0099 28.0919 12 H Isotropic = 23.6635 Anisotropy = 5.2702 XX= 26.3218 YX= 1.1177 ZX= -0.4107 XY= 1.3480 YY= 25.1680 ZY= -0.2404 XZ= -0.8504 YZ= -0.5270 ZZ= 19.5008 Eigenvalues: 19.4298 24.3838 27.1770 13 H Isotropic = 24.5120 Anisotropy = 3.1362 XX= 26.6024 YX= 0.0330 ZX= 0.0227 XY= 0.0079 YY= 25.6570 ZY= -0.4584 XZ= 0.0145 YZ= -0.7193 ZZ= 21.2767 Eigenvalues: 21.1988 25.7345 26.6029 14 H Isotropic = 24.3799 Anisotropy = 3.0464 XX= 26.3634 YX= -0.1506 ZX= -0.0683 XY= -0.2268 YY= 25.6415 ZY= -0.3772 XZ= 0.0014 YZ= -0.5267 ZZ= 21.1348 Eigenvalues: 21.0894 25.6395 26.4109 15 H Isotropic = 24.4193 Anisotropy = 2.8482 XX= 25.4539 YX= 0.0547 ZX= -0.0463 XY= 0.1197 YY= 26.2455 ZY= -0.4902 XZ= -0.2439 YZ= -0.5795 ZZ= 21.5584 Eigenvalues: 21.4936 25.4461 26.3180 End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16109 -19.10669 -10.31310 -10.21760 -10.21551 Alpha occ. eigenvalues -- -10.20862 -10.20738 -10.20562 -10.20414 -1.13878 Alpha occ. eigenvalues -- -1.06006 -0.91356 -0.80867 -0.79724 -0.67979 Alpha occ. eigenvalues -- -0.65210 -0.62662 -0.58863 -0.52361 -0.50339 Alpha occ. eigenvalues -- -0.47952 -0.46650 -0.46072 -0.44113 -0.40537 Alpha occ. eigenvalues -- -0.40171 -0.37876 -0.37602 -0.31899 -0.29057 Alpha occ. eigenvalues -- -0.28890 -0.27715 Alpha virt. eigenvalues -- -0.04542 -0.01675 0.05839 0.08821 0.12150 Alpha virt. eigenvalues -- 0.15880 0.16555 0.17821 0.20975 0.21865 Alpha virt. eigenvalues -- 0.24361 0.28709 0.30865 0.31758 0.34122 Alpha virt. eigenvalues -- 0.41775 0.45289 0.54663 0.57777 0.68252 Alpha virt. eigenvalues -- 0.69063 0.69237 0.72605 0.73619 0.75093 Alpha virt. eigenvalues -- 0.78584 0.79605 0.80718 0.81516 0.83506 Alpha virt. eigenvalues -- 0.84199 0.87306 0.89848 0.92996 0.96127 Alpha virt. eigenvalues -- 0.99221 1.00826 1.04602 1.06781 1.13389 Alpha virt. eigenvalues -- 1.14513 1.24346 1.26988 1.30705 1.41009 Alpha virt. eigenvalues -- 1.44426 1.44538 1.48764 1.50929 1.51780 Alpha virt. eigenvalues -- 1.57113 1.60214 1.65286 1.65453 1.72050 Alpha virt. eigenvalues -- 1.82521 1.87530 1.88959 2.01943 2.03816 Alpha virt. eigenvalues -- 2.08335 2.09203 2.11958 2.20972 2.27143 Alpha virt. eigenvalues -- 2.32483 2.38798 2.40727 2.48271 2.57352 Alpha virt. eigenvalues -- 2.59849 2.62947 2.72149 2.76607 2.79119 Alpha virt. eigenvalues -- 2.86693 2.90620 3.16333 3.47051 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 O -0.466365 2 O -0.478891 3 C 0.710770 4 C -0.190198 5 C -0.149528 6 C -0.091937 7 C -0.136941 8 C -0.141030 9 C -0.139097 10 H 0.275793 11 H 0.140473 12 H 0.181122 13 H 0.160450 14 H 0.163309 15 H 0.162068 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.190572 2 O -0.478891 3 C 0.710770 4 C -0.190198 5 C -0.009055 6 C 0.089185 7 C 0.023509 8 C 0.022280 9 C 0.022972 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 1178.7013 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.1197 Y= 2.2778 Z= 0.9615 Tot= 4.8047 1\1\GINC-CHAROLAIS\SP\RPBE1PBE\3-21G**\C7H6O2\MILO\04-Oct-2006\0\\#T P BE1PBE/3-21G** GUESS=READ GEOM=CHECKPOINT NMR\\Benzoate_3480\\0,1\O,0, -0.3346895868,-2.5827440469,0.4441151061\O,0,-2.08347894,-1.5154564266 ,-0.4286870184\C,0,-0.9460677749,-1.458534614,-0.0269746298\C,0,-0.135 0363439,-0.1955114137,-0.0135362118\C,0,1.2669517753,-0.1891004396,0.0 02203022\C,0,-0.8287385898,1.0218243731,-0.0502041008\C,0,1.9645572765 ,1.0187594244,0.0019699925\C,0,-0.131422095,2.2267473635,-0.0393250309 \C,0,1.2661501821,2.2271645403,-0.0108971773\H,0,0.5066598073,-2.34970 42437,0.8686476949\H,0,1.8280815255,-1.1206234533,-0.027147871\H,0,-1. 912726203,0.9985018791,-0.0848536194\H,0,3.0506113333,1.0151365188,0.0 037744329\H,0,-0.6755578321,3.1665901059,-0.056488166\H,0,1.8099130009 ,3.1676075777,-0.0067723566\\Version=IA64L-G03RevC.02\State=1-A\HF=-41 8.0451654\RMSD=5.074e-09\Dipole=1.5227642,1.0148812,0.47374\PG=C01 [X( C7H6O2)]\\@ Just remember, when you're over the hill, you begin to pick up speed. -- Charles Schulz Job cpu time: 0 days 0 hours 0 minutes 21.6 seconds. File lengths (MBytes): RWF= 21 Int= 0 D2E= 0 Chk= 30 Scr= 1 Normal termination of Gaussian 03 at Wed Oct 4 03:31:30 2006.