1 Entering Gaussian System, Link 0=g98 2 Input=phen-ph_np.com 3 Output=phen-ph_np.log 4 Initial command: 5 /usr/local/chpc//g98/l1.exe /scratch/chmsan/Gau-301133.inp -scrdir=/scratch/chmsan/ 6 Entering Link 1 = /usr/local/chpc//g98/l1.exe PID= 300915. 7 8 Copyright (c) 1988,1990,1992,1993,1995,1998 Gaussian, Inc. 9 All Rights Reserved. 10 11 This is part of the Gaussian(R) 98 program. It is based on 12 the Gaussian 94(TM) system (copyright 1995 Gaussian, Inc.), 13 the Gaussian 92(TM) system (copyright 1992 Gaussian, Inc.), 14 the Gaussian 90(TM) system (copyright 1990 Gaussian, Inc.), 15 the Gaussian 88(TM) system (copyright 1988 Gaussian, Inc.), 16 the Gaussian 86(TM) system (copyright 1986 Carnegie Mellon 17 University), and the Gaussian 82(TM) system (copyright 1983 18 Carnegie Mellon University). Gaussian is a federally registered 19 trademark of Gaussian, Inc. 20 21 This software contains proprietary and confidential information, 22 including trade secrets, belonging to Gaussian, Inc. 23 24 This software is provided under written license and may be 25 used, copied, transmitted, or stored only in accord with that 26 written license. 27 28 The following legend is applicable only to US Government 29 contracts under DFARS: 30 31 RESTRICTED RIGHTS LEGEND 32 33 Use, duplication or disclosure by the US Government is subject 34 to restrictions as set forth in subparagraph (c)(1)(ii) of the 35 Rights in Technical Data and Computer Software clause at DFARS 36 252.227-7013. 37 38 Gaussian, Inc. 39 Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA 40 41 The following legend is applicable only to US Government 42 contracts under FAR: 43 44 RESTRICTED RIGHTS LEGEND 45 46 Use, reproduction and disclosure by the US Government is subject 47 to restrictions as set forth in subparagraph (c) of the 48 Commercial Computer Software - Restricted Rights clause at FAR 49 52.227-19. 50 51 Gaussian, Inc. 52 Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA 53 54 55 --------------------------------------------------------------- 56 Warning -- This program may not be used in any manner that 57 competes with the business of Gaussian, Inc. or will provide 58 assistance to any competitor of Gaussian, Inc. The licensee 59 of this program is prohibited from giving any competitor of 60 Gaussian, Inc. access to this program. By using this program, 61 the user acknowledges that Gaussian, Inc. is engaged in the 62 business of creating and licensing software in the field of 63 computational chemistry and represents and warrants to the 64 licensee that it is not a competitor of Gaussian, Inc. and that 65 it will not use this program in any manner prohibited above. 66 --------------------------------------------------------------- 67 68 69 Cite this work as: 70 Gaussian 98, Revision A.3, 71 M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, 72 M. A. Robb, J. R. Cheeseman, V. G. Zakrzewski, J. A. Montgomery, Jr., 73 R. E. Stratmann, J. C. Burant, S. Dapprich, J. M. Millam, 74 A. D. Daniels, K. N. Kudin, M. C. Strain, O. Farkas, J. Tomasi, 75 V. Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pomelli, C. Adamo, 76 S. Clifford, J. Ochterski, G. A. Petersson, P. Y. Ayala, Q. Cui, 77 K. Morokuma, D. K. Malick, A. D. Rabuck, K. Raghavachari, 78 J. B. Foresman, J. Cioslowski, J. V. Ortiz, B. B. Stefanov, G. Liu, 79 A. Liashenko, P. Piskorz, I. Komaromi, R. Gomperts, R. L. Martin, 80 D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, 81 C. Gonzalez, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, 82 M. W. Wong, J. L. Andres, C. Gonzalez, M. Head-Gordon, 83 E. S. Replogle, and J. A. Pople, 84 Gaussian, Inc., Pittsburgh PA, 1998. 85 86 ************************************** 87 Gaussian 98: SGI-G98RevA.3 2-Sep-1998 88 22-Mar-1999 89 ************************************** 90 %chk=phen-ph 91 %nproc=8 92 Will use up to 8 processors via shared memory. 93 ----------------------------------- 94 #T TEST MP2/6-31g* opt FREQ=noraman 95 ----------------------------------- 96 ----------------------------- 97 phenol minus para H NONPLANAR 98 ----------------------------- 99 Symbolic Z-matrix: 100 Charge = 0 Multiplicity = 2 101 c 0. 0.85295 0.05 102 c 1.19952 0.17512 -0.005 103 c -1.1876 0.1653 0.05 104 o 0.06605 2.21912 -0.05 105 c 1.20961 -1.19135 0.05 106 c -1.18487 -1.2115 -0.05 107 h -0.84031 2.5735 0.05 108 h 2.12219 0.74814 -0.05 109 h -2.13257 0.70689 0.05 110 c 0.01216 -1.83858 -0.05 111 h 2.15126 -1.73247 0.05 112 h -2.12192 -1.76062 -0.05 113 114 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 115 Initialization pass. 116 ---------------------------- 117 ! Initial Parameters ! 118 ! (Angstroms and Degrees) ! 119 ------------------------ ------------------------- 120 ! Name Definition Value Derivative Info. ! 121 ----------------------------------------------------------------------------- 122 ! R1 R(1,2) 1.3789 estimate D2E/DX2 ! 123 ! R2 R(1,3) 1.3723 estimate D2E/DX2 ! 124 ! R3 R(1,4) 1.3714 estimate D2E/DX2 ! 125 ! R4 R(2,5) 1.3676 estimate D2E/DX2 ! 126 ! R5 R(2,8) 1.0871 estimate D2E/DX2 ! 127 ! R6 R(3,6) 1.3804 estimate D2E/DX2 ! 128 ! R7 R(3,9) 1.0892 estimate D2E/DX2 ! 129 ! R8 R(4,7) 0.9783 estimate D2E/DX2 ! 130 ! R9 R(5,10) 1.3648 estimate D2E/DX2 ! 131 ! R10 R(5,11) 1.0861 estimate D2E/DX2 ! 132 ! R11 R(6,10) 1.3513 estimate D2E/DX2 ! 133 ! R12 R(6,12) 1.0861 estimate D2E/DX2 ! 134 ! A1 A(2,1,3) 120.4313 estimate D2E/DX2 ! 135 ! A2 A(2,1,4) 116.4162 estimate D2E/DX2 ! 136 ! A3 A(3,1,4) 122.7415 estimate D2E/DX2 ! 137 ! A4 A(1,2,5) 119.7344 estimate D2E/DX2 ! 138 ! A5 A(1,2,8) 118.744 estimate D2E/DX2 ! 139 ! A6 A(5,2,8) 121.4724 estimate D2E/DX2 ! 140 ! A7 A(1,3,6) 119.8714 estimate D2E/DX2 ! 141 ! A8 A(1,3,9) 120.1097 estimate D2E/DX2 ! 142 ! A9 A(6,3,9) 119.8455 estimate D2E/DX2 ! 143 ! A10 A(1,4,7) 107.9855 estimate D2E/DX2 ! 144 ! A11 A(2,5,10) 117.6712 estimate D2E/DX2 ! 145 ! A12 A(2,5,11) 120.2802 estimate D2E/DX2 ! 146 ! A13 A(10,5,11) 121.6292 estimate D2E/DX2 ! 147 ! A14 A(3,6,10) 117.6826 estimate D2E/DX2 ! 148 ! A15 A(3,6,12) 120.1694 estimate D2E/DX2 ! 149 ! A16 A(10,6,12) 121.981 estimate D2E/DX2 ! 150 ! A17 A(5,10,6) 123.8568 estimate D2E/DX2 ! 151 ! D1 D(3,1,2,5) -5.309 estimate D2E/DX2 ! 152 ! D2 D(3,1,2,8) 177.2033 estimate D2E/DX2 ! 153 ! D3 D(4,1,2,5) -178.1505 estimate D2E/DX2 ! 154 ! D4 D(4,1,2,8) 4.3618 estimate D2E/DX2 ! 155 ! D5 D(2,1,3,6) -2.1406 estimate D2E/DX2 ! 156 ! D6 D(2,1,3,9) -177.3485 estimate D2E/DX2 ! 157 ! D7 D(4,1,3,6) 170.2347 estimate D2E/DX2 ! 158 ! D8 D(4,1,3,9) -4.9733 estimate D2E/DX2 ! 159 ! D9 D(2,1,4,7) -177.0889 estimate D2E/DX2 ! 160 ! D10 D(3,1,4,7) 10.2503 estimate D2E/DX2 ! 161 ! D11 D(1,2,5,10) 9.9184 estimate D2E/DX2 ! 162 ! D12 D(1,2,5,11) -177.3922 estimate D2E/DX2 ! 163 ! D13 D(8,2,5,10) -172.6644 estimate D2E/DX2 ! 164 ! D14 D(8,2,5,11) 0.025 estimate D2E/DX2 ! 165 ! D15 D(1,3,6,10) 4.5747 estimate D2E/DX2 ! 166 ! D16 D(1,3,6,12) 179.9711 estimate D2E/DX2 ! 167 ! D17 D(9,3,6,10) 179.7954 estimate D2E/DX2 ! 168 ! D18 D(9,3,6,12) -4.8082 estimate D2E/DX2 ! 169 ! D19 D(2,5,10,6) -7.6468 estimate D2E/DX2 ! 170 ! D20 D(11,5,10,6) 179.7684 estimate D2E/DX2 ! 171 ! D21 D(3,6,10,5) 0.3694 estimate D2E/DX2 ! 172 ! D22 D(12,6,10,5) -174.9382 estimate D2E/DX2 ! 173 ----------------------------------------------------------------------------- 174 Number of steps in this run= 61 maximum allowed number of steps= 100. 175 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 176 177 Distance matrix (angstroms): 178 1 2 3 4 5 179 1 C 0.000000 180 2 C 1.378884 0.000000 181 3 C 1.372318 2.387774 0.000000 182 4 O 1.371419 2.337670 2.408283 0.000000 183 5 C 2.375352 1.367611 2.754471 3.598472 0.000000 184 6 C 2.382405 2.758631 1.380428 3.651569 2.396652 185 7 H 1.914789 3.148992 2.433113 0.978305 4.286751 186 8 H 2.127127 1.087058 3.362203 2.528138 2.145787 187 9 H 2.137567 3.374704 1.089170 2.670352 3.843630 188 10 C 2.693405 2.338121 2.337719 4.058051 1.364840 189 11 H 3.363380 2.132546 3.840513 4.469136 1.086059 190 12 H 3.367976 3.844613 2.142921 4.541535 3.381293 191 6 7 8 9 10 192 6 C 0.000000 193 7 H 3.801964 0.000000 194 8 H 3.844062 3.481141 0.000000 195 9 H 2.142046 2.270277 4.256135 0.000000 196 10 C 1.351334 4.494785 3.338158 3.330055 0.000000 197 11 H 3.378043 5.243176 2.482797 4.929677 2.144063 198 12 H 1.086090 4.520741 4.930142 2.469560 2.135500 199 11 12 200 11 H 0.000000 201 12 H 4.274440 0.000000 202 Framework group C1[X(C6H5O)] 203 Deg. of freedom 30 204 Standard orientation: 205 --------------------------------------------------------------------- 206 Center Atomic Atomic Coordinates (Angstroms) 207 Number Number Type X Y Z 208 --------------------------------------------------------------------- 209 1 6 0 0.852764 -0.020119 0.050711 210 2 6 0 0.147120 -1.203242 -0.009337 211 3 6 0 0.192973 1.183164 0.057177 212 4 8 0 2.216929 -0.117494 -0.051080 213 5 6 0 -1.219158 -1.181766 0.047089 214 6 6 0 -1.183611 1.212990 -0.041349 215 7 1 0 2.592426 0.779874 0.052904 216 8 1 0 0.698440 -2.138782 -0.059402 217 9 1 0 0.756436 2.115250 0.061146 218 10 6 0 -1.838405 0.030906 -0.046441 219 11 1 0 -1.782078 -2.110544 0.043135 220 12 1 0 -1.710750 2.162563 -0.036240 221 --------------------------------------------------------------------- 222 Rotational constants (GHZ): 5.7495803 2.8473844 1.9071663 223 Isotopes: C-12,C-12,C-12,O-16,C-12,C-12,H-1,H-1,H-1,C-12,H-1,H-1 224 115 basis functions 216 primitive gaussians 225 25 alpha electrons 24 beta electrons 226 nuclear repulsion energy 264.4608759864 Hartrees. 227 Projected INDO Guess. 228 <S**2> of initial guess= 0.7581 229 Integral accuracy reduced to 1.0D-05 until final iterations. 230 Problem detected with inexpensive integrals. 231 Switching to full accuracy and repeating last cycle. 232 Restarting both DIIS and incremental Fock formation. 233 SCF Done: E(UHF) = -304.909591195 A.U. after 38 cycles 234 Convg = 0.5179D-08 -V/T = 2.0003 235 S**2 = 1.2718 236 Annihilation of the first spin contaminant: 237 S**2 before annihilation 1.2718, after 0.9832 238 NROrb= 108 NOA= 18 NOB= 17 NVA= 90 NVB= 91 239 Estimated scratch disk usage= 53002273 words. 240 Actual scratch disk usage= 52333612 words. 241 Actual scratch disk usage= 52333612 words. 242 (S**2,0)= 0.12718D+01 (S**2,1)= 0.11573D+01 243 E(PUHF)= -0.30494116149D+03 E(PMP2)= -0.30580615726D+03 244 ANorm= 0.1133860573D+01 245 E2 = -0.8677506641D+00 EUMP2 = -0.30577734185869D+03 246 Petite list used in FoFDir. 247 MinBra= 0 MaxBra= 2 Meth= 1. 248 IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. 249 250 ********************************************************************** 251 252 Population analysis using the SCF density. 253 254 ********************************************************************** 255 256 Alpha occ. eigenvalues -- -20.58935 -11.28137 -11.24903 -11.24104 -11.23291 257 Alpha occ. eigenvalues -- -11.22987 -11.22764 -1.39017 -1.17077 -1.03413 258 Alpha occ. eigenvalues -- -1.01347 -0.84846 -0.81762 -0.73014 -0.67484 259 Alpha occ. eigenvalues -- -0.63979 -0.61088 -0.59896 -0.57493 -0.56101 260 Alpha occ. eigenvalues -- -0.50280 -0.49533 -0.41524 -0.36560 -0.34987 261 Alpha virt. eigenvalues -- 0.15728 0.18162 0.21814 0.24926 0.28960 262 Alpha virt. eigenvalues -- 0.31470 0.33940 0.37853 0.42824 0.47329 263 Alpha virt. eigenvalues -- 0.49548 0.53807 0.54604 0.65980 0.69174 264 Alpha virt. eigenvalues -- 0.71669 0.73743 0.79738 0.80274 0.80813 265 Alpha virt. eigenvalues -- 0.81485 0.83945 0.84732 0.88026 0.88915 266 Alpha virt. eigenvalues -- 0.91053 0.92446 0.93308 1.00720 1.02065 267 Alpha virt. eigenvalues -- 1.09242 1.10928 1.13537 1.16474 1.17184 268 Alpha virt. eigenvalues -- 1.18505 1.23319 1.23950 1.25298 1.30076 269 Alpha virt. eigenvalues -- 1.36126 1.41207 1.43510 1.47493 1.51560 270 Alpha virt. eigenvalues -- 1.54078 1.58653 1.68536 1.73583 1.74822 271 Alpha virt. eigenvalues -- 1.76396 1.79951 1.88579 1.97110 2.04243 272 Alpha virt. eigenvalues -- 2.09054 2.11290 2.11968 2.22016 2.24676 273 Alpha virt. eigenvalues -- 2.28802 2.30636 2.42777 2.47497 2.48275 274 Alpha virt. eigenvalues -- 2.49470 2.55620 2.59737 2.65599 2.68594 275 Alpha virt. eigenvalues -- 2.73251 2.81529 2.85078 2.90907 2.97079 276 Alpha virt. eigenvalues -- 3.03588 3.07219 3.13087 3.14764 3.20801 277 Alpha virt. eigenvalues -- 3.29317 3.50951 3.81906 4.34694 4.51584 278 Alpha virt. eigenvalues -- 4.54348 4.59081 4.75461 4.82758 5.14683 279 Beta occ. eigenvalues -- -20.59157 -11.29314 -11.24198 -11.23958 -11.22800 280 Beta occ. eigenvalues -- -11.21982 -11.21170 -1.39757 -1.15324 -1.02836 281 Beta occ. eigenvalues -- -0.98792 -0.84699 -0.78969 -0.72785 -0.66047 282 Beta occ. eigenvalues -- -0.61628 -0.60384 -0.59574 -0.58493 -0.55292 283 Beta occ. eigenvalues -- -0.49640 -0.49303 -0.36531 -0.32059 284 Beta virt. eigenvalues -- 0.13209 0.15107 0.19337 0.22155 0.25467 285 Beta virt. eigenvalues -- 0.28984 0.31731 0.34210 0.38661 0.43352 286 Beta virt. eigenvalues -- 0.47258 0.51816 0.54330 0.55941 0.69902 287 Beta virt. eigenvalues -- 0.70935 0.72362 0.74355 0.81076 0.81278 288 Beta virt. eigenvalues -- 0.81897 0.82388 0.84175 0.86263 0.89688 289 Beta virt. eigenvalues -- 0.91011 0.92929 0.93634 0.94632 1.01339 290 Beta virt. eigenvalues -- 1.02609 1.09369 1.11349 1.14759 1.16636 291 Beta virt. eigenvalues -- 1.17332 1.18936 1.22832 1.24293 1.25921 292 Beta virt. eigenvalues -- 1.31210 1.36708 1.42193 1.44087 1.48291 293 Beta virt. eigenvalues -- 1.51853 1.54305 1.59226 1.67962 1.73045 294 Beta virt. eigenvalues -- 1.75326 1.77398 1.85192 1.88784 2.00592 295 Beta virt. eigenvalues -- 2.04259 2.09900 2.11840 2.13435 2.23671 296 Beta virt. eigenvalues -- 2.25848 2.30169 2.31590 2.43736 2.47608 297 Beta virt. eigenvalues -- 2.48390 2.49811 2.56579 2.61343 2.65758 298 Beta virt. eigenvalues -- 2.69743 2.73971 2.82320 2.84430 2.91417 299 Beta virt. eigenvalues -- 2.97728 3.04165 3.07783 3.13632 3.15470 300 Beta virt. eigenvalues -- 3.22706 3.29421 3.51586 3.82694 4.34490 301 Beta virt. eigenvalues -- 4.52927 4.54548 4.60710 4.75536 4.83476 302 Beta virt. eigenvalues -- 5.15089 303 Condensed to atoms (all electrons): 304 Total atomic charges: 305 1 306 1 C 0.397308 307 2 C -0.221389 308 3 C -0.259624 309 4 O -0.764803 310 5 C -0.222851 311 6 C -0.219832 312 7 H 0.450614 313 8 H 0.219473 314 9 H 0.191856 315 10 C 0.012644 316 11 H 0.207980 317 12 H 0.208625 318 Sum of Mulliken charges= 0.00000 319 Atomic charges with hydrogens summed into heavy atoms: 320 1 321 1 C 0.397308 322 2 C -0.001916 323 3 C -0.067768 324 4 O -0.314189 325 5 C -0.014871 326 6 C -0.011207 327 7 H 0.000000 328 8 H 0.000000 329 9 H 0.000000 330 10 C 0.012644 331 11 H 0.000000 332 12 H 0.000000 333 Sum of Mulliken charges= 0.00000 334 Atomic-Atomic Spin Densities. 335 1 2 3 4 5 6 336 1 C -0.613559 -0.018308 -0.028985 0.067001 0.013944 0.015022 337 2 C -0.018308 0.702537 -0.010302 -0.003641 0.021330 0.001384 338 3 C -0.028985 -0.010302 0.712832 -0.003146 0.001255 0.019433 339 4 O 0.067001 -0.003641 -0.003146 -0.071415 -0.000352 -0.000308 340 5 C 0.013944 0.021330 0.001255 -0.000352 -0.732587 0.018221 341 6 C 0.015022 0.001384 0.019433 -0.000308 0.018221 -0.748723 342 7 H 0.000964 0.000379 -0.000295 0.000193 -0.000004 -0.000015 343 8 H -0.001537 -0.008881 0.000346 -0.000133 0.000237 -0.000206 344 9 H -0.002033 0.000265 -0.008530 -0.000237 -0.000224 0.000120 345 10 C -0.012481 -0.025237 -0.026351 -0.000097 -0.038936 -0.032105 346 11 H -0.000444 -0.005325 0.000093 -0.000002 0.014611 -0.000590 347 12 H -0.000492 0.000093 -0.006268 -0.000001 -0.000545 0.015329 348 7 8 9 10 11 12 349 1 C 0.000964 -0.001537 -0.002033 -0.012481 -0.000444 -0.000492 350 2 C 0.000379 -0.008881 0.000265 -0.025237 -0.005325 0.000093 351 3 C -0.000295 0.000346 -0.008530 -0.026351 0.000093 -0.006268 352 4 O 0.000193 -0.000133 -0.000237 -0.000097 -0.000002 -0.000001 353 5 C -0.000004 0.000237 -0.000224 -0.038936 0.014611 -0.000545 354 6 C -0.000015 -0.000206 0.000120 -0.032105 -0.000590 0.015329 355 7 H 0.000636 0.000023 -0.000023 0.000037 0.000000 0.000001 356 8 H 0.000023 -0.026060 0.000034 0.002218 0.000969 0.000003 357 9 H -0.000023 0.000034 -0.026056 0.002424 0.000003 0.001067 358 10 C 0.000037 0.002218 0.002424 1.795696 -0.005348 -0.005263 359 11 H 0.000000 0.000969 0.000003 -0.005348 0.051976 0.000003 360 12 H 0.000001 0.000003 0.001067 -0.005263 0.000003 0.054001 361 Total atomic spin densities: 362 1 363 1 C -0.580907 364 2 C 0.654293 365 3 C 0.650082 366 4 O -0.012138 367 5 C -0.703049 368 6 C -0.712436 369 7 H 0.001898 370 8 H -0.032987 371 9 H -0.033190 372 10 C 1.654558 373 11 H 0.055947 374 12 H 0.057928 375 Sum of Mulliken spin densities= 1.00000 376 Isotropic Fermi Contact Couplings 377 Atom a.u. MegaHertz Gauss 10(-4) cm-1 378 1 C(13) -0.11341 -127.49784 -45.49441 -42.52870 379 2 C(13) 0.14357 161.40067 57.59179 53.83747 380 3 C(13) 0.14717 165.44976 59.03660 55.18810 381 4 O(17) -0.02012 12.19490 4.35144 4.06778 382 5 C(13) -0.11168 -125.55249 -44.80026 -41.87980 383 6 C(13) -0.11210 -126.01597 -44.96564 -42.03440 384 7 H 0.00069 3.09781 1.10537 1.03332 385 8 H -0.01111 -49.67250 -17.72439 -16.56896 386 9 H -0.01091 -48.78279 -17.40692 -16.27219 387 10 C(13) 0.50982 573.12911 204.50677 191.17529 388 11 H 0.02251 100.62536 35.90564 33.56501 389 12 H 0.02338 104.48586 37.28316 34.85273 390 Electronic spatial extent (au): <R**2>= 618.7414 391 Charge= 0.0000 electrons 392 Dipole moment (Debye): 393 X= 0.1993 Y= 1.4541 Z= 0.2207 Tot= 1.4842 394 PrsmSu: requested number of processors reduced to: 5 ShMem 1 Linda. 395 396 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 397 Internal Forces: Max 0.007067160 RMS 0.002408261 398 Step number 1 out of a maximum of 61 399 All quantities printed in internal units (Hartrees-Bohrs-Radians) 400 Second derivative matrix not updated -- first step. 401 Eigenvalues --- 0.02070 0.02386 0.02406 0.02411 0.02455 402 Eigenvalues --- 0.02485 0.02497 0.02557 0.02626 0.15905 403 Eigenvalues --- 0.15941 0.15970 0.15987 0.16000 0.21989 404 Eigenvalues --- 0.22786 0.23791 0.24803 0.34909 0.35155 405 Eigenvalues --- 0.35268 0.35272 0.45173 0.46394 0.49591 406 Eigenvalues --- 0.50705 0.50755 0.51426 0.51715 0.53817 407 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 408 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 409 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 410 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 411 Eigenvalues --- 1000.00000 412 Linear search not attempted -- first point. 413 Maximum step size ( 0.300) exceeded in Quadratic search. 414 -- Step size scaled by 0.620 415 Iteration 1 RMS(Cart)= 0.03338574 RMS(Int)= 0.00131423 416 Iteration 2 RMS(Cart)= 0.00134441 RMS(Int)= 0.00067474 417 Iteration 3 RMS(Cart)= 0.00000094 RMS(Int)= 0.00067474 418 Variable Old X -DE/DX Delta X Delta X Delta X New X 419 (Linear) (Quad) (Total) 420 R1 2.60571 -0.00054 0.00000 -0.00057 -0.00066 2.60505 421 R2 2.59331 -0.00044 0.00000 -0.00081 -0.00062 2.59268 422 R3 2.59161 -0.00105 0.00000 -0.00126 -0.00126 2.59034 423 R4 2.58441 -0.00140 0.00000 -0.00129 -0.00158 2.58283 424 R5 2.05424 -0.00071 0.00000 -0.00123 -0.00123 2.05301 425 R6 2.60863 -0.00311 0.00000 -0.00425 -0.00396 2.60467 426 R7 2.05823 -0.00006 0.00000 -0.00011 -0.00011 2.05813 427 R8 1.84873 -0.00453 0.00000 -0.00536 -0.00536 1.84337 428 R9 2.57917 -0.00307 0.00000 -0.00335 -0.00353 2.57565 429 R10 2.05235 -0.00002 0.00000 -0.00003 -0.00003 2.05233 430 R11 2.55365 0.00052 0.00000 0.00050 0.00059 2.55424 431 R12 2.05241 -0.00008 0.00000 -0.00014 -0.00014 2.05227 432 A1 2.10192 -0.00037 0.00000 0.00331 0.00151 2.10343 433 A2 2.03185 0.00051 0.00000 0.00389 0.00273 2.03458 434 A3 2.14224 0.00042 0.00000 0.00366 0.00250 2.14475 435 A4 2.08976 0.00045 0.00000 0.00408 0.00300 2.09276 436 A5 2.07247 -0.00014 0.00000 -0.00119 -0.00089 2.07158 437 A6 2.12009 -0.00024 0.00000 -0.00160 -0.00130 2.11879 438 A7 2.09215 0.00027 0.00000 0.00181 0.00102 2.09317 439 A8 2.09631 -0.00009 0.00000 0.00138 0.00066 2.09697 440 A9 2.09170 0.00009 0.00000 0.00201 0.00129 2.09298 441 A10 1.88470 0.00184 0.00000 0.00680 0.00680 1.89150 442 A11 2.05375 0.00028 0.00000 0.00628 0.00346 2.05721 443 A12 2.09929 0.00021 0.00000 0.00321 0.00189 2.10118 444 A13 2.12283 0.00018 0.00000 0.00314 0.00182 2.12465 445 A14 2.05395 0.00005 0.00000 0.00160 0.00071 2.05466 446 A15 2.09735 0.00012 0.00000 0.00178 0.00108 2.09843 447 A16 2.12897 0.00011 0.00000 0.00178 0.00109 2.13006 448 A17 2.16171 0.00041 0.00000 0.00351 0.00260 2.16431 449 D1 -0.09266 0.00400 0.00000 0.07655 0.07658 -0.01608 450 D2 3.09278 0.00225 0.00000 0.04348 0.04351 3.13629 451 D3 -3.10931 -0.00083 0.00000 -0.01778 -0.01776 -3.12708 452 D4 0.07613 -0.00258 0.00000 -0.05084 -0.05083 0.02530 453 D5 -0.03736 0.00174 0.00000 0.03223 0.03223 -0.00513 454 D6 -3.09532 -0.00200 0.00000 -0.03961 -0.03959 -3.13491 455 D7 2.97116 0.00689 0.00000 0.13271 0.13272 3.10388 456 D8 -0.08680 0.00315 0.00000 0.06087 0.06090 -0.02590 457 D9 -3.09078 0.00177 0.00000 0.03366 0.03367 -3.05711 458 D10 0.17890 -0.00312 0.00000 -0.06302 -0.06303 0.11587 459 D11 0.17311 -0.00707 0.00000 -0.13309 -0.13308 0.04003 460 D12 -3.09608 -0.00117 0.00000 -0.02332 -0.02327 -3.11935 461 D13 -3.01356 -0.00527 0.00000 -0.09908 -0.09908 -3.11264 462 D14 0.00044 0.00062 0.00000 0.01069 0.01073 0.01116 463 D15 0.07984 -0.00413 0.00000 -0.07872 -0.07871 0.00113 464 D16 3.14109 -0.00038 0.00000 -0.00751 -0.00749 3.13360 465 D17 3.13802 -0.00040 0.00000 -0.00711 -0.00709 3.13093 466 D18 -0.08392 0.00335 0.00000 0.06410 0.06414 -0.01978 467 D19 -0.13346 0.00474 0.00000 0.08735 0.08745 -0.04601 468 D20 3.13755 -0.00124 0.00000 -0.02399 -0.02393 3.11362 469 D21 0.00645 0.00088 0.00000 0.01873 0.01880 0.02525 470 D22 -3.05325 -0.00295 0.00000 -0.05386 -0.05380 -3.10705 471 Item Value Threshold Converged? 472 Maximum Force 0.007067 0.000450 NO 473 RMS Force 0.002408 0.000300 NO 474 Maximum Displacement 0.088547 0.001800 NO 475 RMS Displacement 0.033341 0.001200 NO 476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 477 478 Distance matrix (angstroms): 479 1 2 3 4 5 480 1 C 0.000000 481 2 C 1.378533 0.000000 482 3 C 1.371990 2.388215 0.000000 483 4 O 1.370750 2.338778 2.409052 0.000000 484 5 C 2.376391 1.366773 2.756758 3.599601 0.000000 485 6 C 2.381009 2.759740 1.378330 3.655420 2.396935 486 7 H 1.916641 3.149326 2.436671 0.975470 4.288823 487 8 H 2.125726 1.086407 3.361764 2.528235 2.143716 488 9 H 2.137621 3.375393 1.089113 2.671573 3.845859 489 10 C 2.691671 2.338247 2.336683 4.060623 1.362973 490 11 H 3.364840 2.132920 3.842722 4.470690 1.086044 491 12 H 3.366878 3.845719 2.141627 4.545225 3.382275 492 6 7 8 9 10 493 6 C 0.000000 494 7 H 3.805457 0.000000 495 8 H 3.845793 3.478924 0.000000 496 9 H 2.140899 2.275412 4.256033 0.000000 497 10 C 1.351645 4.496797 3.339129 3.329510 0.000000 498 11 H 3.378565 5.244841 2.482198 4.931821 2.143437 499 12 H 1.086014 4.524544 4.931773 2.468434 2.136350 500 11 12 501 11 H 0.000000 502 12 H 4.275384 0.000000 503 Framework group C1[X(C6H5O)] 504 Deg. of freedom 30 505 Standard orientation: 506 --------------------------------------------------------------------- 507 Center Atomic Atomic Coordinates (Angstroms) 508 Number Number Type X Y Z 509 --------------------------------------------------------------------- 510 1 6 0 0.852189 -0.018374 0.009683 511 2 6 0 0.147688 -1.203259 0.000832 512 3 6 0 0.192341 1.184521 0.009898 513 4 8 0 2.219043 -0.117458 -0.019468 514 5 6 0 -1.218904 -1.183623 0.011239 515 6 6 0 -1.185615 1.213027 -0.004911 516 7 1 0 2.594257 0.778653 0.068510 517 8 1 0 0.700278 -2.138619 -0.004135 518 9 1 0 0.754997 2.117036 0.010618 519 10 6 0 -1.838909 0.029818 -0.017933 520 11 1 0 -1.781608 -2.112418 0.025218 521 12 1 0 -1.713009 2.162355 0.002685 522 --------------------------------------------------------------------- 523 Rotational constants (GHZ): 5.7545612 2.8466617 1.9048075 524 Isotopes: C-12,C-12,C-12,O-16,C-12,C-12,H-1,H-1,H-1,C-12,H-1,H-1 525 115 basis functions 216 primitive gaussians 526 25 alpha electrons 24 beta electrons 527 nuclear repulsion energy 264.5067752924 Hartrees. 528 Initial guess read from the read-write file: 529 <S**2> of initial guess= 1.2704 530 Integral accuracy reduced to 1.0D-05 until final iterations. 531 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. 532 SCF Done: E(UHF) = -304.911990879 A.U. after 16 cycles 533 Convg = 0.7129D-08 -V/T = 2.0003 534 S**2 = 1.2531 535 Annihilation of the first spin contaminant: 536 S**2 before annihilation 1.2531, after 0.9649 537 NROrb= 108 NOA= 18 NOB= 17 NVA= 90 NVB= 91 538 Estimated scratch disk usage= 52988013 words. 539 Actual scratch disk usage= 52319396 words. 540 Actual scratch disk usage= 52319396 words. 541 (S**2,0)= 0.12531D+01 (S**2,1)= 0.11415D+01 542 E(PUHF)= -0.30494250701D+03 E(PMP2)= -0.30580802929D+03 543 ANorm= 0.1133944569D+01 544 E2 = -0.8682376891D+00 EUMP2 = -0.30578022856830D+03 545 Petite list used in FoFDir. 546 MinBra= 0 MaxBra= 2 Meth= 1. 547 IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. 548 PrsmSu: requested number of processors reduced to: 5 ShMem 1 Linda. 549 550 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 551 Internal Forces: Max 0.002087897 RMS 0.000713435 552 Step number 2 out of a maximum of 61 553 All quantities printed in internal units (Hartrees-Bohrs-Radians) 554 Trust test= 2.56D+00 RLast= 3.00D-01 DXMaxT set to 4.24D-01 555 Eigenvalues --- 0.02051 0.02364 0.02394 0.02410 0.02449 556 Eigenvalues --- 0.02477 0.02500 0.02576 0.04279 0.15994 557 Eigenvalues --- 0.15998 0.15999 0.15999 0.16006 0.21997 558 Eigenvalues --- 0.22874 0.23870 0.24989 0.34909 0.35153 559 Eigenvalues --- 0.35268 0.35272 0.45227 0.46413 0.49517 560 Eigenvalues --- 0.50625 0.50784 0.51342 0.51612 0.53881 561 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 562 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 563 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 564 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 565 Eigenvalues --- 1000.00000 566 Quartic linear search produced a step of 0.27572. 567 Iteration 1 RMS(Cart)= 0.01183403 RMS(Int)= 0.00032550 568 Iteration 2 RMS(Cart)= 0.00023308 RMS(Int)= 0.00023786 569 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00023786 570 Variable Old X -DE/DX Delta X Delta X Delta X New X 571 (Linear) (Quad) (Total) 572 R1 2.60505 -0.00052 -0.00018 -0.00100 -0.00120 2.60385 573 R2 2.59268 -0.00050 -0.00017 -0.00099 -0.00104 2.59164 574 R3 2.59034 -0.00171 -0.00035 -0.00378 -0.00413 2.58622 575 R4 2.58283 -0.00079 -0.00044 -0.00125 -0.00182 2.58101 576 R5 2.05301 -0.00022 -0.00034 -0.00029 -0.00063 2.05238 577 R6 2.60467 -0.00105 -0.00109 -0.00115 -0.00211 2.60255 578 R7 2.05813 -0.00002 -0.00003 -0.00002 -0.00005 2.05808 579 R8 1.84337 -0.00209 -0.00148 -0.00294 -0.00441 1.83896 580 R9 2.57565 -0.00144 -0.00097 -0.00208 -0.00317 2.57248 581 R10 2.05233 -0.00006 -0.00001 -0.00022 -0.00023 2.05210 582 R11 2.55424 -0.00082 0.00016 -0.00219 -0.00202 2.55221 583 R12 2.05227 -0.00001 -0.00004 0.00001 -0.00003 2.05224 584 A1 2.10343 -0.00018 0.00042 -0.00003 -0.00025 2.10318 585 A2 2.03458 0.00030 0.00075 0.00104 0.00136 2.03594 586 A3 2.14475 -0.00010 0.00069 -0.00095 -0.00069 2.14406 587 A4 2.09276 -0.00010 0.00083 -0.00077 -0.00037 2.09239 588 A5 2.07158 -0.00001 -0.00025 -0.00025 -0.00036 2.07122 589 A6 2.11879 0.00012 -0.00036 0.00100 0.00078 2.11957 590 A7 2.09317 -0.00005 0.00028 -0.00033 -0.00027 2.09290 591 A8 2.09697 0.00003 0.00018 0.00027 0.00020 2.09717 592 A9 2.09298 0.00003 0.00035 0.00001 0.00012 2.09311 593 A10 1.89150 0.00045 0.00187 0.00068 0.00256 1.89406 594 A11 2.05721 0.00025 0.00095 0.00140 0.00133 2.05854 595 A12 2.10118 -0.00012 0.00052 -0.00084 -0.00062 2.10056 596 A13 2.12465 -0.00012 0.00050 -0.00076 -0.00056 2.12409 597 A14 2.05466 0.00015 0.00020 0.00085 0.00073 2.05539 598 A15 2.09843 0.00000 0.00030 0.00010 0.00022 2.09866 599 A16 2.13006 -0.00015 0.00030 -0.00104 -0.00092 2.12914 600 A17 2.16431 -0.00001 0.00072 -0.00056 -0.00035 2.16396 601 D1 -0.01608 0.00069 0.02111 -0.00513 0.01598 -0.00010 602 D2 3.13629 0.00039 0.01200 -0.00284 0.00916 3.14545 603 D3 -3.12708 -0.00029 -0.00490 -0.00706 -0.01197 -3.13905 604 D4 0.02530 -0.00060 -0.01402 -0.00476 -0.01879 0.00651 605 D5 -0.00513 0.00033 0.00889 -0.00155 0.00733 0.00221 606 D6 -3.13491 -0.00032 -0.01092 0.00302 -0.00788 -3.14279 607 D7 3.10388 0.00138 0.03659 0.00054 0.03711 3.14099 608 D8 -0.02590 0.00073 0.01679 0.00511 0.02189 -0.00401 609 D9 -3.05711 -0.00016 0.00928 -0.03116 -0.02187 -3.07898 610 D10 0.11587 -0.00116 -0.01738 -0.03316 -0.05054 0.06532 611 D11 0.04003 -0.00150 -0.03669 -0.00458 -0.04128 -0.00125 612 D12 -3.11935 -0.00057 -0.00642 -0.01706 -0.02347 -3.14281 613 D13 -3.11264 -0.00119 -0.02732 -0.00695 -0.03428 -3.14692 614 D14 0.01116 -0.00026 0.00296 -0.01942 -0.01646 -0.00530 615 D15 0.00113 -0.00046 -0.02170 0.01772 -0.00398 -0.00285 616 D16 3.13360 0.00006 -0.00206 0.00652 0.00447 3.13808 617 D17 3.13093 0.00018 -0.00195 0.01316 0.01120 3.14214 618 D18 -0.01978 0.00070 0.01768 0.00197 0.01966 -0.00012 619 D19 -0.04601 0.00140 0.02411 0.02242 0.04656 0.00055 620 D20 3.11362 0.00046 -0.00660 0.03507 0.02848 3.14211 621 D21 0.02525 -0.00042 0.00518 -0.02895 -0.02374 0.00151 622 D22 -3.10705 -0.00095 -0.01483 -0.01754 -0.03236 -3.13940 623 Item Value Threshold Converged? 624 Maximum Force 0.002088 0.000450 NO 625 RMS Force 0.000713 0.000300 NO 626 Maximum Displacement 0.041425 0.001800 NO 627 RMS Displacement 0.011832 0.001200 NO 628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 629 630 Distance matrix (angstroms): 631 1 2 3 4 5 632 1 C 0.000000 633 2 C 1.377898 0.000000 634 3 C 1.371437 2.387015 0.000000 635 4 O 1.368567 2.337365 2.406201 0.000000 636 5 C 2.374755 1.365812 2.754565 3.596745 0.000000 637 6 C 2.379375 2.757680 1.377213 3.651722 2.394289 638 7 H 1.914703 3.147498 2.433312 0.973134 4.285489 639 8 H 2.124663 1.086073 3.360187 2.527363 2.143027 640 9 H 2.137229 3.374314 1.089089 2.669009 3.843643 641 10 C 2.690329 2.336923 2.335326 4.057596 1.361298 642 11 H 3.363056 2.131582 3.840468 4.467900 1.085924 643 12 H 3.365442 3.843674 2.140746 4.541634 3.379502 644 6 7 8 9 10 645 6 C 0.000000 646 7 H 3.800844 0.000000 647 8 H 3.843405 3.477547 0.000000 648 9 H 2.139952 2.271931 4.254590 0.000000 649 10 C 1.350574 4.492630 3.337624 3.328081 0.000000 650 11 H 3.375855 5.241885 2.481124 4.929553 2.141494 651 12 H 1.086000 4.520055 4.929390 2.467555 2.134836 652 11 12 653 11 H 0.000000 654 12 H 4.272426 0.000000 655 Framework group C1[X(C6H5O)] 656 Deg. of freedom 30 657 Standard orientation: 658 --------------------------------------------------------------------- 659 Center Atomic Atomic Coordinates (Angstroms) 660 Number Number Type X Y Z 661 --------------------------------------------------------------------- 662 1 6 0 0.852037 -0.019236 -0.001681 663 2 6 0 0.146920 -1.203048 0.000267 664 3 6 0 0.193083 1.183518 -0.003069 665 4 8 0 2.217047 -0.117776 -0.005365 666 5 6 0 -1.218725 -1.181732 0.000946 667 6 6 0 -1.183825 1.212302 0.000116 668 7 1 0 2.591835 0.778500 0.051327 669 8 1 0 0.698930 -2.138365 0.005009 670 9 1 0 0.756023 2.115834 -0.003480 671 10 6 0 -1.837828 0.030639 0.001153 672 11 1 0 -1.782030 -2.110128 0.001334 673 12 1 0 -1.711098 2.161710 0.002337 674 --------------------------------------------------------------------- 675 Rotational constants (GHZ): 5.7639186 2.8511857 1.9076263 676 Isotopes: C-12,C-12,C-12,O-16,C-12,C-12,H-1,H-1,H-1,C-12,H-1,H-1 677 115 basis functions 216 primitive gaussians 678 25 alpha electrons 24 beta electrons 679 nuclear repulsion energy 264.7158903664 Hartrees. 680 Initial guess read from the read-write file: 681 <S**2> of initial guess= 1.2525 682 Integral accuracy reduced to 1.0D-05 until final iterations. 683 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. 684 SCF Done: E(UHF) = -304.912035654 A.U. after 14 cycles 685 Convg = 0.9693D-08 -V/T = 2.0002 686 S**2 = 1.2458 687 Annihilation of the first spin contaminant: 688 S**2 before annihilation 1.2458, after 0.9581 689 NROrb= 108 NOA= 18 NOB= 17 NVA= 90 NVB= 91 690 Estimated scratch disk usage= 53009403 words. 691 Actual scratch disk usage= 52340705 words. 692 Actual scratch disk usage= 52340705 words. 693 (S**2,0)= 0.12458D+01 (S**2,1)= 0.11354D+01 694 E(PUHF)= -0.30494213536D+03 E(PMP2)= -0.30580786633D+03 695 ANorm= 0.1133927345D+01 696 E2 = -0.8684286165D+00 EUMP2 = -0.30578046427066D+03 697 Petite list used in FoFDir. 698 MinBra= 0 MaxBra= 2 Meth= 1. 699 IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. 700 PrsmSu: requested number of processors reduced to: 5 ShMem 1 Linda. 701 702 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 703 Internal Forces: Max 0.000494583 RMS 0.000153239 704 Step number 3 out of a maximum of 61 705 All quantities printed in internal units (Hartrees-Bohrs-Radians) 706 Trust test= 1.03D+00 RLast= 1.21D-01 DXMaxT set to 4.24D-01 707 Eigenvalues --- 0.01705 0.02373 0.02396 0.02409 0.02446 708 Eigenvalues --- 0.02473 0.02551 0.02691 0.04567 0.15966 709 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.22000 710 Eigenvalues --- 0.22885 0.23871 0.25002 0.34909 0.35156 711 Eigenvalues --- 0.35269 0.35276 0.45219 0.46396 0.49539 712 Eigenvalues --- 0.50549 0.50868 0.51566 0.51843 0.54044 713 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 714 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 715 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 716 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 717 Eigenvalues --- 1000.00000 718 Quartic linear search produced a step of 0.04624. 719 Iteration 1 RMS(Cart)= 0.00494507 RMS(Int)= 0.00006776 720 Iteration 2 RMS(Cart)= 0.00006513 RMS(Int)= 0.00000342 721 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000342 722 Variable Old X -DE/DX Delta X Delta X Delta X New X 723 (Linear) (Quad) (Total) 724 R1 2.60385 0.00024 -0.00006 0.00051 0.00046 2.60431 725 R2 2.59164 0.00044 -0.00005 0.00090 0.00086 2.59250 726 R3 2.58622 -0.00028 -0.00019 -0.00059 -0.00078 2.58543 727 R4 2.58101 0.00030 -0.00008 0.00059 0.00051 2.58152 728 R5 2.05238 0.00002 -0.00003 0.00006 0.00003 2.05241 729 R6 2.60255 0.00003 -0.00010 0.00002 -0.00007 2.60248 730 R7 2.05808 0.00002 0.00000 0.00006 0.00006 2.05814 731 R8 1.83896 0.00006 -0.00020 0.00006 -0.00014 1.83882 732 R9 2.57248 0.00024 -0.00015 0.00045 0.00030 2.57278 733 R10 2.05210 0.00008 -0.00001 0.00024 0.00023 2.05233 734 R11 2.55221 0.00032 -0.00009 0.00060 0.00050 2.55272 735 R12 2.05224 0.00005 0.00000 0.00015 0.00015 2.05239 736 A1 2.10318 -0.00011 -0.00001 -0.00049 -0.00051 2.10267 737 A2 2.03594 0.00006 0.00006 0.00025 0.00030 2.03624 738 A3 2.14406 0.00006 -0.00003 0.00024 0.00021 2.14427 739 A4 2.09239 0.00001 -0.00002 0.00008 0.00005 2.09244 740 A5 2.07122 -0.00001 -0.00002 -0.00005 -0.00006 2.07116 741 A6 2.11957 0.00000 0.00004 -0.00002 0.00002 2.11958 742 A7 2.09290 0.00011 -0.00001 0.00047 0.00046 2.09336 743 A8 2.09717 -0.00007 0.00001 -0.00033 -0.00033 2.09685 744 A9 2.09311 -0.00004 0.00001 -0.00013 -0.00013 2.09298 745 A10 1.89406 0.00018 0.00012 0.00126 0.00138 1.89544 746 A11 2.05854 0.00003 0.00006 0.00017 0.00022 2.05875 747 A12 2.10056 -0.00005 -0.00003 -0.00030 -0.00033 2.10023 748 A13 2.12409 0.00002 -0.00003 0.00013 0.00011 2.12420 749 A14 2.05539 -0.00001 0.00003 -0.00009 -0.00006 2.05533 750 A15 2.09866 -0.00001 0.00001 -0.00002 -0.00002 2.09864 751 A16 2.12914 0.00001 -0.00004 0.00012 0.00007 2.12921 752 A17 2.16396 -0.00003 -0.00002 -0.00014 -0.00017 2.16380 753 D1 -0.00010 0.00000 0.00074 0.00095 0.00169 0.00158 754 D2 -3.13773 -0.00008 0.00042 -0.00283 -0.00241 -3.14014 755 D3 -3.13905 0.00006 -0.00055 0.00235 0.00180 -3.13726 756 D4 0.00651 -0.00002 -0.00087 -0.00143 -0.00230 0.00420 757 D5 0.00221 -0.00001 0.00034 0.00004 0.00038 0.00259 758 D6 3.14040 0.00010 -0.00036 0.00398 0.00362 3.14401 759 D7 3.14099 -0.00007 0.00172 -0.00145 0.00026 3.14125 760 D8 -0.00401 0.00004 0.00101 0.00249 0.00350 -0.00051 761 D9 -3.07898 -0.00049 -0.00101 -0.02413 -0.02514 -3.10412 762 D10 0.06532 -0.00043 -0.00234 -0.02269 -0.02503 0.04030 763 D11 -0.00125 0.00001 -0.00191 -0.00111 -0.00301 -0.00427 764 D12 3.14037 0.00004 -0.00109 0.00147 0.00038 3.14075 765 D13 3.13626 0.00009 -0.00159 0.00278 0.00120 3.13746 766 D14 -0.00530 0.00013 -0.00076 0.00536 0.00460 -0.00070 767 D15 -0.00285 0.00000 -0.00018 -0.00082 -0.00101 -0.00385 768 D16 3.13808 0.00010 0.00021 0.00406 0.00427 3.14234 769 D17 -3.14105 -0.00011 0.00052 -0.00475 -0.00424 -3.14528 770 D18 -0.00012 -0.00001 0.00091 0.00013 0.00103 0.00091 771 D19 0.00055 -0.00002 0.00215 0.00030 0.00246 0.00300 772 D20 -3.14108 -0.00005 0.00132 -0.00231 -0.00099 -3.14207 773 D21 0.00151 0.00001 -0.00110 0.00066 -0.00044 0.00107 774 D22 -3.13940 -0.00009 -0.00150 -0.00431 -0.00581 -3.14521 775 Item Value Threshold Converged? 776 Maximum Force 0.000495 0.000450 NO 777 RMS Force 0.000153 0.000300 YES 778 Maximum Displacement 0.027324 0.001800 NO 779 RMS Displacement 0.004945 0.001200 NO 780 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 781 782 Distance matrix (angstroms): 783 1 2 3 4 5 784 1 C 0.000000 785 2 C 1.378140 0.000000 786 3 C 1.371891 2.387270 0.000000 787 4 O 1.368153 2.337437 2.406370 0.000000 788 5 C 2.375232 1.366080 2.754630 3.596964 0.000000 789 6 C 2.380052 2.758181 1.377175 3.651940 2.394557 790 7 H 1.915194 3.148591 2.434113 0.973059 4.286796 791 8 H 2.124851 1.086087 3.360548 2.527665 2.143291 792 9 H 2.137466 3.374551 1.089121 2.669124 3.843737 793 10 C 2.691117 2.337439 2.335476 4.057978 1.361455 794 11 H 3.363506 2.131728 3.840658 4.468110 1.086048 795 12 H 3.366132 3.844254 2.140768 4.541850 3.379890 796 6 7 8 9 10 797 6 C 0.000000 798 7 H 3.801829 0.000000 799 8 H 3.843927 3.478778 0.000000 800 9 H 2.139865 2.272250 4.254957 0.000000 801 10 C 1.350840 4.494022 3.338109 3.328245 0.000000 802 11 H 3.376317 5.243240 2.481165 4.929772 2.141804 803 12 H 1.086079 4.520931 4.929995 2.467434 2.135183 804 11 12 805 11 H 0.000000 806 12 H 4.273057 0.000000 807 Framework group C1[X(C6H5O)] 808 Deg. of freedom 30 809 Standard orientation: 810 --------------------------------------------------------------------- 811 Center Atomic Atomic Coordinates (Angstroms) 812 Number Number Type X Y Z 813 --------------------------------------------------------------------- 814 1 6 0 0.852486 -0.019355 -0.000352 815 2 6 0 0.147071 -1.203271 0.001120 816 3 6 0 0.192877 1.183558 -0.001877 817 4 8 0 2.217099 -0.117649 -0.003567 818 5 6 0 -1.218839 -1.181826 -0.000810 819 6 6 0 -1.183990 1.212477 0.001145 820 7 1 0 2.592963 0.779250 0.030239 821 8 1 0 0.699014 -2.138652 0.003690 822 9 1 0 0.755797 2.115917 -0.005318 823 10 6 0 -1.838167 0.030605 0.000962 824 11 1 0 -1.781988 -2.110461 -0.000456 825 12 1 0 -1.711202 2.162009 -0.000747 826 --------------------------------------------------------------------- 827 Rotational constants (GHZ): 5.7627182 2.8505532 1.9071831 828 Isotopes: C-12,C-12,C-12,O-16,C-12,C-12,H-1,H-1,H-1,C-12,H-1,H-1 829 115 basis functions 216 primitive gaussians 830 25 alpha electrons 24 beta electrons 831 nuclear repulsion energy 264.6888626818 Hartrees. 832 Initial guess read from the read-write file: 833 <S**2> of initial guess= 1.2459 834 Integral accuracy reduced to 1.0D-05 until final iterations. 835 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. 836 SCF Done: E(UHF) = -304.912126906 A.U. after 14 cycles 837 Convg = 0.4520D-08 -V/T = 2.0002 838 S**2 = 1.2469 839 Annihilation of the first spin contaminant: 840 S**2 before annihilation 1.2469, after 0.9591 841 NROrb= 108 NOA= 18 NOB= 17 NVA= 90 NVB= 91 842 Estimated scratch disk usage= 53009403 words. 843 Actual scratch disk usage= 52340705 words. 844 Actual scratch disk usage= 52340705 words. 845 (S**2,0)= 0.12469D+01 (S**2,1)= 0.11364D+01 846 E(PUHF)= -0.30494228941D+03 E(PMP2)= -0.30580794599D+03 847 ANorm= 0.1133918233D+01 848 E2 = -0.8683568942D+00 EUMP2 = -0.30578048379985D+03 849 Petite list used in FoFDir. 850 MinBra= 0 MaxBra= 2 Meth= 1. 851 IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. 852 PrsmSu: requested number of processors reduced to: 5 ShMem 1 Linda. 853 854 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 855 Internal Forces: Max 0.000277990 RMS 0.000079819 856 Step number 4 out of a maximum of 61 857 All quantities printed in internal units (Hartrees-Bohrs-Radians) 858 Trust test= 1.41D+00 RLast= 3.76D-02 DXMaxT set to 4.24D-01 859 Eigenvalues --- 0.00732 0.02381 0.02405 0.02414 0.02455 860 Eigenvalues --- 0.02529 0.02670 0.03213 0.04997 0.15995 861 Eigenvalues --- 0.16000 0.16000 0.16003 0.16247 0.22008 862 Eigenvalues --- 0.22903 0.23866 0.25007 0.34908 0.35155 863 Eigenvalues --- 0.35270 0.35311 0.45234 0.46572 0.49518 864 Eigenvalues --- 0.50366 0.50892 0.51727 0.52141 0.54063 865 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 866 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 867 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 868 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 869 Eigenvalues --- 1000.00000 870 Quartic linear search produced a step of 0.67060. 871 Iteration 1 RMS(Cart)= 0.00625573 RMS(Int)= 0.00013233 872 Iteration 2 RMS(Cart)= 0.00013551 RMS(Int)= 0.00000220 873 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000220 874 Variable Old X -DE/DX Delta X Delta X Delta X New X 875 (Linear) (Quad) (Total) 876 R1 2.60431 -0.00003 0.00031 -0.00022 0.00008 2.60439 877 R2 2.59250 0.00005 0.00057 0.00000 0.00057 2.59307 878 R3 2.58543 -0.00017 -0.00053 -0.00059 -0.00111 2.58432 879 R4 2.58152 0.00005 0.00034 -0.00002 0.00032 2.58184 880 R5 2.05241 0.00001 0.00002 0.00001 0.00003 2.05244 881 R6 2.60248 -0.00003 -0.00005 -0.00024 -0.00029 2.60220 882 R7 2.05814 0.00001 0.00004 0.00003 0.00007 2.05821 883 R8 1.83882 0.00012 -0.00009 0.00014 0.00005 1.83886 884 R9 2.57278 0.00000 0.00020 -0.00021 -0.00001 2.57276 885 R10 2.05233 -0.00001 0.00016 -0.00008 0.00008 2.05241 886 R11 2.55272 0.00010 0.00034 0.00019 0.00053 2.55325 887 R12 2.05239 -0.00001 0.00010 -0.00008 0.00002 2.05241 888 A1 2.10267 -0.00001 -0.00034 -0.00007 -0.00042 2.10225 889 A2 2.03624 -0.00001 0.00020 -0.00002 0.00018 2.03642 890 A3 2.14427 0.00002 0.00014 0.00011 0.00024 2.14451 891 A4 2.09244 0.00001 0.00004 0.00005 0.00009 2.09253 892 A5 2.07116 0.00001 -0.00004 0.00009 0.00004 2.07120 893 A6 2.11958 -0.00002 0.00001 -0.00014 -0.00013 2.11945 894 A7 2.09336 0.00002 0.00031 0.00006 0.00037 2.09373 895 A8 2.09685 -0.00002 -0.00022 -0.00018 -0.00040 2.09645 896 A9 2.09298 0.00001 -0.00009 0.00011 0.00002 2.09300 897 A10 1.89544 -0.00006 0.00092 -0.00056 0.00037 1.89580 898 A11 2.05875 0.00001 0.00014 0.00010 0.00024 2.05899 899 A12 2.10023 -0.00002 -0.00022 -0.00013 -0.00035 2.09988 900 A13 2.12420 0.00001 0.00007 0.00005 0.00012 2.12431 901 A14 2.05533 0.00000 -0.00004 0.00006 0.00001 2.05534 902 A15 2.09864 0.00000 -0.00001 -0.00003 -0.00005 2.09859 903 A16 2.12921 0.00000 0.00005 0.00001 0.00005 2.12926 904 A17 2.16380 -0.00003 -0.00011 -0.00017 -0.00028 2.16352 905 D1 0.00158 -0.00006 0.00113 -0.00123 -0.00010 0.00148 906 D2 -3.14014 -0.00003 -0.00162 0.00013 -0.00148 -3.14162 907 D3 -3.13726 -0.00008 0.00120 -0.00678 -0.00557 -3.14283 908 D4 0.00420 -0.00005 -0.00154 -0.00541 -0.00696 -0.00275 909 D5 0.00259 -0.00007 0.00025 -0.00358 -0.00332 -0.00074 910 D6 -3.13917 -0.00003 0.00243 -0.00439 -0.00196 -3.14113 911 D7 3.14125 -0.00005 0.00018 0.00232 0.00250 3.14375 912 D8 -0.00051 -0.00001 0.00235 0.00151 0.00386 0.00335 913 D9 -3.10412 -0.00026 -0.01686 -0.01619 -0.03305 -3.13717 914 D10 0.04030 -0.00028 -0.01678 -0.02188 -0.03867 0.00163 915 D11 -0.00427 0.00014 -0.00202 0.00390 0.00187 -0.00239 916 D12 3.14075 0.00002 0.00026 -0.00014 0.00011 3.14086 917 D13 3.13746 0.00011 0.00080 0.00249 0.00330 3.14076 918 D14 -0.00070 -0.00001 0.00308 -0.00155 0.00153 0.00083 919 D15 -0.00385 0.00012 -0.00067 0.00547 0.00480 0.00095 920 D16 -3.14084 -0.00004 0.00286 -0.00338 -0.00052 -3.14136 921 D17 3.13790 0.00008 -0.00284 0.00629 0.00344 3.14135 922 D18 0.00091 -0.00008 0.00069 -0.00257 -0.00188 -0.00097 923 D19 0.00300 -0.00009 0.00165 -0.00190 -0.00026 0.00275 924 D20 3.14112 0.00003 -0.00066 0.00220 0.00153 3.14265 925 D21 0.00107 -0.00004 -0.00029 -0.00279 -0.00309 -0.00201 926 D22 3.13798 0.00013 -0.00389 0.00623 0.00233 3.14031 927 Item Value Threshold Converged? 928 Maximum Force 0.000278 0.000450 YES 929 RMS Force 0.000080 0.000300 YES 930 Maximum Displacement 0.034565 0.001800 NO 931 RMS Displacement 0.006254 0.001200 NO 932 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 933 934 Distance matrix (angstroms): 935 1 2 3 4 5 936 1 C 0.000000 937 2 C 1.378184 0.000000 938 3 C 1.372194 2.387285 0.000000 939 4 O 1.367565 2.337106 2.406277 0.000000 940 5 C 2.375479 1.366251 2.754520 3.596744 0.000000 941 6 C 2.380440 2.758374 1.377023 3.651742 2.394622 942 7 H 1.914938 3.148730 2.433971 0.973084 4.286957 943 8 H 2.124930 1.086102 3.360701 2.527647 2.143379 944 9 H 2.137529 3.374509 1.089157 2.668960 3.843666 945 10 C 2.691697 2.337749 2.335591 4.057972 1.361449 946 11 H 3.363630 2.131706 3.840592 4.467760 1.086090 947 12 H 3.366472 3.844461 2.140611 4.541614 3.380019 948 6 7 8 9 10 949 6 C 0.000000 950 7 H 3.801681 0.000000 951 8 H 3.844142 3.479294 0.000000 952 9 H 2.139773 2.271654 4.255059 0.000000 953 10 C 1.351121 4.494290 3.338329 3.328438 0.000000 954 11 H 3.376542 5.243369 2.480913 4.929745 2.141902 955 12 H 1.086091 4.520601 4.930222 2.467280 2.135478 956 11 12 957 11 H 0.000000 958 12 H 4.273414 0.000000 959 Framework group C1[X(C6H5O)] 960 Deg. of freedom 30 961 Standard orientation: 962 --------------------------------------------------------------------- 963 Center Atomic Atomic Coordinates (Angstroms) 964 Number Number Type X Y Z 965 --------------------------------------------------------------------- 966 1 6 0 0.852846 -0.019425 -0.001176 967 2 6 0 0.147279 -1.203302 -0.000145 968 3 6 0 0.192719 1.183551 -0.000657 969 4 8 0 2.216883 -0.117575 0.000616 970 5 6 0 -1.218804 -1.181822 -0.000352 971 6 6 0 -1.183999 1.212547 0.000025 972 7 1 0 2.592979 0.779885 0.003720 973 8 1 0 0.699085 -2.138784 -0.000622 974 9 1 0 0.755739 2.115897 -0.001910 975 10 6 0 -1.838388 0.030472 0.001287 976 11 1 0 -1.781669 -2.110678 -0.000227 977 12 1 0 -1.711107 2.162153 0.000223 978 --------------------------------------------------------------------- 979 Rotational constants (GHZ): 5.7624496 2.8505782 1.9071483 980 Isotopes: C-12,C-12,C-12,O-16,C-12,C-12,H-1,H-1,H-1,C-12,H-1,H-1 981 115 basis functions 216 primitive gaussians 982 25 alpha electrons 24 beta electrons 983 nuclear repulsion energy 264.6868073322 Hartrees. 984 Initial guess read from the read-write file: 985 <S**2> of initial guess= 1.2470 986 Integral accuracy reduced to 1.0D-05 until final iterations. 987 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. 988 SCF Done: E(UHF) = -304.912172162 A.U. after 14 cycles 989 Convg = 0.6174D-08 -V/T = 2.0002 990 S**2 = 1.2474 991 Annihilation of the first spin contaminant: 992 S**2 before annihilation 1.2474, after 0.9595 993 NROrb= 108 NOA= 18 NOB= 17 NVA= 90 NVB= 91 994 Estimated scratch disk usage= 53002273 words. 995 Actual scratch disk usage= 52333597 words. 996 Actual scratch disk usage= 52333597 words. 997 (S**2,0)= 0.12474D+01 (S**2,1)= 0.11368D+01 998 E(PUHF)= -0.30494235901D+03 E(PMP2)= -0.30580798074D+03 999 ANorm= 0.1133911643D+01 1000 E2 = -0.8683229595D+00 EUMP2 = -0.30578049512175D+03 1001 Petite list used in FoFDir. 1002 MinBra= 0 MaxBra= 2 Meth= 1. 1003 IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. 1004 PrsmSu: requested number of processors reduced to: 5 ShMem 1 Linda. 1005 1006 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1007 Internal Forces: Max 0.000189693 RMS 0.000058209 1008 Step number 5 out of a maximum of 61 1009 All quantities printed in internal units (Hartrees-Bohrs-Radians) 1010 Trust test= 1.01D+00 RLast= 5.27D-02 DXMaxT set to 4.24D-01 1011 Eigenvalues --- 0.00693 0.02396 0.02411 0.02454 0.02476 1012 Eigenvalues --- 0.02534 0.02674 0.03475 0.04177 0.15998 1013 Eigenvalues --- 0.16000 0.16002 0.16003 0.16212 0.22027 1014 Eigenvalues --- 0.22908 0.23904 0.25012 0.34909 0.35154 1015 Eigenvalues --- 0.35270 0.35327 0.45240 0.46601 0.49549 1016 Eigenvalues --- 0.50860 0.50914 0.51629 0.52515 0.54568 1017 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 1018 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 1019 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 1020 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 1021 Eigenvalues --- 1000.00000 1022 Quartic linear search produced a step of -0.00527. 1023 Iteration 1 RMS(Cart)= 0.00122347 RMS(Int)= 0.00000164 1024 Iteration 2 RMS(Cart)= 0.00000184 RMS(Int)= 0.00000038 1025 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000038 1026 Variable Old X -DE/DX Delta X Delta X Delta X New X 1027 (Linear) (Quad) (Total) 1028 R1 2.60439 -0.00011 0.00000 -0.00023 -0.00023 2.60416 1029 R2 2.59307 -0.00014 0.00000 -0.00025 -0.00025 2.59282 1030 R3 2.58432 0.00019 0.00001 0.00032 0.00032 2.58465 1031 R4 2.58184 -0.00007 0.00000 -0.00012 -0.00012 2.58172 1032 R5 2.05244 0.00000 0.00000 0.00001 0.00000 2.05244 1033 R6 2.60220 0.00000 0.00000 -0.00002 -0.00002 2.60218 1034 R7 2.05821 0.00000 0.00000 -0.00001 -0.00001 2.05820 1035 R8 1.83886 0.00010 0.00000 0.00018 0.00018 1.83905 1036 R9 2.57276 -0.00008 0.00000 -0.00017 -0.00017 2.57260 1037 R10 2.05241 -0.00004 0.00000 -0.00010 -0.00010 2.05231 1038 R11 2.55325 -0.00011 0.00000 -0.00016 -0.00016 2.55309 1039 R12 2.05241 -0.00002 0.00000 -0.00007 -0.00007 2.05234 1040 A1 2.10225 0.00004 0.00000 0.00013 0.00013 2.10239 1041 A2 2.03642 0.00000 0.00000 0.00000 0.00000 2.03642 1042 A3 2.14451 -0.00004 0.00000 -0.00013 -0.00013 2.14437 1043 A4 2.09253 0.00000 0.00000 0.00001 0.00001 2.09254 1044 A5 2.07120 0.00001 0.00000 0.00007 0.00007 2.07127 1045 A6 2.11945 -0.00001 0.00000 -0.00008 -0.00008 2.11937 1046 A7 2.09373 -0.00004 0.00000 -0.00015 -0.00015 2.09359 1047 A8 2.09645 0.00002 0.00000 0.00008 0.00008 2.09653 1048 A9 2.09300 0.00002 0.00000 0.00007 0.00007 2.09307 1049 A10 1.89580 -0.00008 0.00000 -0.00046 -0.00046 1.89534 1050 A11 2.05899 -0.00001 0.00000 -0.00006 -0.00007 2.05893 1051 A12 2.09988 0.00002 0.00000 0.00009 0.00009 2.09997 1052 A13 2.12431 0.00000 0.00000 -0.00003 -0.00003 2.12429 1053 A14 2.05534 0.00001 0.00000 0.00005 0.00005 2.05539 1054 A15 2.09859 0.00000 0.00000 0.00001 0.00001 2.09860 1055 A16 2.12926 -0.00001 0.00000 -0.00006 -0.00006 2.12920 1056 A17 2.16352 0.00001 0.00000 0.00002 0.00002 2.16354 1057 D1 0.00148 -0.00005 0.00000 -0.00119 -0.00119 0.00029 1058 D2 3.14156 -0.00002 0.00001 -0.00041 -0.00040 3.14116 1059 D3 3.14036 0.00006 0.00003 0.00182 0.00185 3.14221 1060 D4 -0.00275 0.00009 0.00004 0.00261 0.00265 -0.00011 1061 D5 -0.00074 0.00002 0.00002 0.00085 0.00087 0.00013 1062 D6 -3.14113 0.00002 0.00001 0.00015 0.00016 -3.14098 1063 D7 -3.13944 -0.00010 -0.00001 -0.00236 -0.00237 -3.14181 1064 D8 0.00335 -0.00009 -0.00002 -0.00306 -0.00308 0.00027 1065 D9 -3.13717 -0.00009 0.00017 -0.00488 -0.00471 -3.14188 1066 D10 0.00163 0.00002 0.00020 -0.00179 -0.00158 0.00005 1067 D11 -0.00239 0.00007 -0.00001 0.00171 0.00170 -0.00070 1068 D12 3.14086 0.00001 0.00000 0.00049 0.00049 3.14135 1069 D13 3.14076 0.00004 -0.00002 0.00090 0.00088 3.14164 1070 D14 0.00083 -0.00001 -0.00001 -0.00032 -0.00033 0.00050 1071 D15 0.00095 -0.00001 -0.00003 -0.00104 -0.00107 -0.00012 1072 D16 -3.14136 0.00000 0.00000 -0.00024 -0.00024 -3.14160 1073 D17 3.14135 -0.00002 -0.00002 -0.00034 -0.00036 3.14099 1074 D18 -0.00097 0.00000 0.00001 0.00046 0.00047 -0.00050 1075 D19 0.00275 -0.00007 0.00000 -0.00202 -0.00202 0.00073 1076 D20 -3.14053 -0.00001 -0.00001 -0.00078 -0.00079 -3.14133 1077 D21 -0.00201 0.00004 0.00002 0.00168 0.00169 -0.00032 1078 D22 3.14031 0.00002 -0.00001 0.00086 0.00085 3.14116 1079 Item Value Threshold Converged? 1080 Maximum Force 0.000190 0.000450 YES 1081 RMS Force 0.000058 0.000300 YES 1082 Maximum Displacement 0.006088 0.001800 NO 1083 RMS Displacement 0.001224 0.001200 NO 1084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1085 1086 Distance matrix (angstroms): 1087 1 2 3 4 5 1088 1 C 0.000000 1089 2 C 1.378061 0.000000 1090 3 C 1.372062 2.387153 0.000000 1091 4 O 1.367737 2.337149 2.406225 0.000000 1092 5 C 2.375325 1.366187 2.754469 3.596758 0.000000 1093 6 C 2.380213 2.758153 1.377013 3.651672 2.394482 1094 7 H 1.914857 3.148619 2.433505 0.973182 4.286743 1095 8 H 2.124865 1.086105 3.360575 2.527690 2.143276 1096 9 H 2.137457 3.374383 1.089154 2.668865 3.843612 1097 10 C 2.691466 2.337574 2.335547 4.057916 1.361361 1098 11 H 3.363457 2.131660 3.840487 4.467759 1.086036 1099 12 H 3.366236 3.844203 2.140576 4.541525 3.379819 1100 6 7 8 9 10 1101 6 C 0.000000 1102 7 H 3.801216 0.000000 1103 8 H 3.843925 3.479343 0.000000 1104 9 H 2.139802 2.271084 4.254937 0.000000 1105 10 C 1.351036 4.493901 3.338139 3.328401 0.000000 1106 11 H 3.376339 5.243178 2.480836 4.929636 2.141761 1107 12 H 1.086054 4.520088 4.929968 2.467322 2.135334 1108 11 12 1109 11 H 0.000000 1110 12 H 4.273136 0.000000 1111 Framework group C1[X(C6H5O)] 1112 Deg. of freedom 30 1113 Standard orientation: 1114 --------------------------------------------------------------------- 1115 Center Atomic Atomic Coordinates (Angstroms) 1116 Number Number Type X Y Z 1117 --------------------------------------------------------------------- 1118 1 6 0 -0.852702 -0.019492 -0.000190 1119 2 6 0 -0.147137 -1.203228 -0.000229 1120 3 6 0 -0.192858 1.183487 -0.000023 1121 4 8 0 -2.216906 -0.117723 0.000068 1122 5 6 0 1.218880 -1.181696 0.000245 1123 6 6 0 1.183848 1.212530 -0.000047 1124 7 1 0 -2.592678 0.779984 0.000332 1125 8 1 0 -0.698833 -2.138779 0.000046 1126 9 1 0 -0.755972 2.115775 0.000588 1127 10 6 0 1.838298 0.030585 -0.000093 1128 11 1 0 1.781841 -2.110432 0.000441 1129 12 1 0 1.710915 2.162116 0.000077 1130 --------------------------------------------------------------------- 1131 Rotational constants (GHZ): 5.7630445 2.8507186 1.9072754 1132 Isotopes: C-12,C-12,C-12,O-16,C-12,C-12,H-1,H-1,H-1,C-12,H-1,H-1 1133 115 basis functions 216 primitive gaussians 1134 25 alpha electrons 24 beta electrons 1135 nuclear repulsion energy 264.6954644305 Hartrees. 1136 Initial guess read from the read-write file: 1137 <S**2> of initial guess= 1.3219 1138 SCF Done: E(UHF) = -304.912139783 A.U. after 19 cycles 1139 Convg = 0.4418D-08 -V/T = 2.0002 1140 S**2 = 1.2470 1141 Annihilation of the first spin contaminant: 1142 S**2 before annihilation 1.2470, after 0.9591 1143 NROrb= 108 NOA= 18 NOB= 17 NVA= 90 NVB= 91 1144 Estimated scratch disk usage= 53009403 words. 1145 Actual scratch disk usage= 52340705 words. 1146 Actual scratch disk usage= 52340705 words. 1147 (S**2,0)= 0.12470D+01 (S**2,1)= 0.11364D+01 1148 E(PUHF)= -0.30494230211D+03 E(PMP2)= -0.30580795824D+03 1149 ANorm= 0.1133917126D+01 1150 E2 = -0.8683563305D+00 EUMP2 = -0.30578049611402D+03 1151 Petite list used in FoFDir. 1152 MinBra= 0 MaxBra= 2 Meth= 1. 1153 IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. 1154 PrsmSu: requested number of processors reduced to: 5 ShMem 1 Linda. 1155 1156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1157 Internal Forces: Max 0.000103065 RMS 0.000018655 1158 Step number 6 out of a maximum of 61 1159 All quantities printed in internal units (Hartrees-Bohrs-Radians) 1160 Trust test= 9.95D-01 RLast= 8.19D-03 DXMaxT set to 4.24D-01 1161 Eigenvalues --- 0.00708 0.02245 0.02403 0.02429 0.02515 1162 Eigenvalues --- 0.02587 0.02634 0.04070 0.04379 0.15990 1163 Eigenvalues --- 0.15998 0.16002 0.16004 0.16177 0.22013 1164 Eigenvalues --- 0.22904 0.23831 0.25016 0.34909 0.35154 1165 Eigenvalues --- 0.35270 0.35352 0.45211 0.46551 0.49386 1166 Eigenvalues --- 0.49886 0.50924 0.51694 0.53006 0.54645 1167 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 1168 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 1169 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 1170 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 1171 Eigenvalues --- 1000.00000 1172 Quartic linear search produced a step of 0.00633. 1173 Iteration 1 RMS(Cart)= 0.00024548 RMS(Int)= 0.00000007 1174 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000003 1175 Variable Old X -DE/DX Delta X Delta X Delta X New X 1176 (Linear) (Quad) (Total) 1177 R1 2.60416 0.00000 0.00000 0.00000 0.00000 2.60416 1178 R2 2.59282 0.00000 0.00000 -0.00001 -0.00001 2.59281 1179 R3 2.58465 0.00010 0.00000 0.00023 0.00023 2.58488 1180 R4 2.58172 0.00000 0.00000 0.00001 0.00001 2.58173 1181 R5 2.05244 0.00000 0.00000 0.00001 0.00001 2.05245 1182 R6 2.60218 0.00003 0.00000 0.00006 0.00006 2.60224 1183 R7 2.05820 0.00000 0.00000 -0.00001 -0.00001 2.05820 1184 R8 1.83905 0.00001 0.00000 0.00003 0.00003 1.83908 1185 R9 2.57260 0.00002 0.00000 0.00005 0.00005 2.57265 1186 R10 2.05231 0.00000 0.00000 0.00001 0.00001 2.05232 1187 R11 2.55309 -0.00003 0.00000 -0.00006 -0.00006 2.55303 1188 R12 2.05234 0.00001 0.00000 0.00002 0.00002 2.05236 1189 A1 2.10239 0.00002 0.00000 0.00007 0.00008 2.10246 1190 A2 2.03642 -0.00001 0.00000 -0.00003 -0.00003 2.03639 1191 A3 2.14437 -0.00001 0.00000 -0.00004 -0.00005 2.14433 1192 A4 2.09254 -0.00001 0.00000 -0.00003 -0.00003 2.09251 1193 A5 2.07127 0.00001 0.00000 0.00003 0.00003 2.07130 1194 A6 2.11937 0.00000 0.00000 0.00000 0.00000 2.11937 1195 A7 2.09359 -0.00001 0.00000 -0.00006 -0.00006 2.09353 1196 A8 2.09653 0.00001 0.00000 0.00008 0.00008 2.09661 1197 A9 2.09307 0.00000 0.00000 -0.00003 -0.00002 2.09304 1198 A10 1.89534 -0.00001 0.00000 -0.00004 -0.00004 1.89530 1199 A11 2.05893 -0.00001 0.00000 -0.00004 -0.00004 2.05889 1200 A12 2.09997 0.00001 0.00000 0.00004 0.00004 2.10001 1201 A13 2.12429 0.00000 0.00000 0.00000 0.00000 2.12429 1202 A14 2.05539 0.00000 0.00000 -0.00001 -0.00001 2.05538 1203 A15 2.09860 0.00000 0.00000 0.00002 0.00002 2.09862 1204 A16 2.12920 0.00000 0.00000 -0.00001 -0.00001 2.12919 1205 A17 2.16354 0.00001 0.00000 0.00006 0.00006 2.16360 1206 D1 0.00029 -0.00001 -0.00001 -0.00030 -0.00031 -0.00001 1207 D2 3.14116 0.00001 0.00000 0.00044 0.00043 3.14160 1208 D3 -3.14098 -0.00002 0.00001 -0.00067 -0.00066 -3.14164 1209 D4 -0.00011 0.00000 0.00002 0.00006 0.00008 -0.00003 1210 D5 0.00013 -0.00001 0.00001 -0.00027 -0.00027 -0.00014 1211 D6 -3.14098 -0.00002 0.00000 -0.00053 -0.00053 -3.14150 1212 D7 3.14138 0.00001 -0.00002 0.00012 0.00011 3.14149 1213 D8 0.00027 0.00000 -0.00002 -0.00013 -0.00015 0.00012 1214 D9 3.14131 0.00001 -0.00003 0.00029 0.00026 3.14157 1215 D10 0.00005 0.00000 -0.00001 -0.00009 -0.00010 -0.00005 1216 D11 -0.00070 0.00002 0.00001 0.00085 0.00086 0.00017 1217 D12 3.14135 0.00000 0.00000 0.00026 0.00027 3.14162 1218 D13 -3.14155 0.00000 0.00001 0.00010 0.00010 -3.14145 1219 D14 0.00050 -0.00002 0.00000 -0.00049 -0.00049 0.00001 1220 D15 -0.00012 0.00001 -0.00001 0.00026 0.00025 0.00013 1221 D16 3.14158 0.00000 0.00000 0.00022 0.00022 3.14180 1222 D17 3.14099 0.00002 0.00000 0.00051 0.00051 3.14150 1223 D18 -0.00050 0.00001 0.00000 0.00047 0.00048 -0.00002 1224 D19 0.00073 -0.00002 -0.00001 -0.00090 -0.00091 -0.00018 1225 D20 -3.14133 0.00000 -0.00001 -0.00030 -0.00031 -3.14163 1226 D21 -0.00032 0.00000 0.00001 0.00034 0.00035 0.00003 1227 D22 3.14116 0.00001 0.00001 0.00038 0.00039 3.14154 1228 Item Value Threshold Converged? 1229 Maximum Force 0.000103 0.000450 YES 1230 RMS Force 0.000019 0.000300 YES 1231 Maximum Displacement 0.000921 0.001800 YES 1232 RMS Displacement 0.000245 0.001200 YES 1233 Optimization completed. 1234 -- Stationary point found. 1235 ---------------------------- 1236 ! Optimized Parameters ! 1237 ! (Angstroms and Degrees) ! 1238 ------------------------ ------------------------- 1239 ! Name Definition Value Derivative Info. ! 1240 ----------------------------------------------------------------------------- 1241 ! R1 R(1,2) 1.3781 -DE/DX = 0. ! 1242 ! R2 R(1,3) 1.3721 -DE/DX = 0. ! 1243 ! R3 R(1,4) 1.3677 -DE/DX = 0.0001 ! 1244 ! R4 R(2,5) 1.3662 -DE/DX = 0. ! 1245 ! R5 R(2,8) 1.0861 -DE/DX = 0. ! 1246 ! R6 R(3,6) 1.377 -DE/DX = 0. ! 1247 ! R7 R(3,9) 1.0892 -DE/DX = 0. ! 1248 ! R8 R(4,7) 0.9732 -DE/DX = 0. ! 1249 ! R9 R(5,10) 1.3614 -DE/DX = 0. ! 1250 ! R10 R(5,11) 1.086 -DE/DX = 0. ! 1251 ! R11 R(6,10) 1.351 -DE/DX = 0. ! 1252 ! R12 R(6,12) 1.0861 -DE/DX = 0. ! 1253 ! A1 A(2,1,3) 120.4579 -DE/DX = 0. ! 1254 ! A2 A(2,1,4) 116.6785 -DE/DX = 0. ! 1255 ! A3 A(3,1,4) 122.8636 -DE/DX = 0. ! 1256 ! A4 A(1,2,5) 119.8939 -DE/DX = 0. ! 1257 ! A5 A(1,2,8) 118.6751 -DE/DX = 0. ! 1258 ! A6 A(5,2,8) 121.431 -DE/DX = 0. ! 1259 ! A7 A(1,3,6) 119.9536 -DE/DX = 0. ! 1260 ! A8 A(1,3,9) 120.1224 -DE/DX = 0. ! 1261 ! A9 A(6,3,9) 119.924 -DE/DX = 0. ! 1262 ! A10 A(1,4,7) 108.5952 -DE/DX = 0. ! 1263 ! A11 A(2,5,10) 117.9679 -DE/DX = 0. ! 1264 ! A12 A(2,5,11) 120.3194 -DE/DX = 0. ! 1265 ! A13 A(10,5,11) 121.7126 -DE/DX = 0. ! 1266 ! A14 A(3,6,10) 117.7651 -DE/DX = 0. ! 1267 ! A15 A(3,6,12) 120.2409 -DE/DX = 0. ! 1268 ! A16 A(10,6,12) 121.994 -DE/DX = 0. ! 1269 ! A17 A(5,10,6) 123.9616 -DE/DX = 0. ! 1270 ! D1 D(3,1,2,5) 0.0167 -DE/DX = 0. ! 1271 ! D2 D(3,1,2,8) 179.9754 -DE/DX = 0. ! 1272 ! D3 D(4,1,2,5) -179.9648 -DE/DX = 0. ! 1273 ! D4 D(4,1,2,8) -0.0062 -DE/DX = 0. ! 1274 ! D5 D(2,1,3,6) 0.0074 -DE/DX = 0. ! 1275 ! D6 D(2,1,3,9) -179.9647 -DE/DX = 0. ! 1276 ! D7 D(4,1,3,6) 179.9877 -DE/DX = 0. ! 1277 ! D8 D(4,1,3,9) 0.0157 -DE/DX = 0. ! 1278 ! D9 D(2,1,4,7) 179.9836 -DE/DX = 0. ! 1279 ! D10 D(3,1,4,7) 0.0026 -DE/DX = 0. ! 1280 ! D11 D(1,2,5,10) -0.04 -DE/DX = 0. ! 1281 ! D12 D(1,2,5,11) 179.9864 -DE/DX = 0. ! 1282 ! D13 D(8,2,5,10) -179.9975 -DE/DX = 0. ! 1283 ! D14 D(8,2,5,11) 0.0288 -DE/DX = 0. ! 1284 ! D15 D(1,3,6,10) -0.0069 -DE/DX = 0. ! 1285 ! D16 D(1,3,6,12) 179.9995 -DE/DX = 0. ! 1286 ! D17 D(9,3,6,10) 179.9652 -DE/DX = 0. ! 1287 ! D18 D(9,3,6,12) -0.0284 -DE/DX = 0. ! 1288 ! D19 D(2,5,10,6) 0.042 -DE/DX = 0. ! 1289 ! D20 D(11,5,10,6) -179.9847 -DE/DX = 0. ! 1290 ! D21 D(3,6,10,5) -0.0184 -DE/DX = 0. ! 1291 ! D22 D(12,6,10,5) 179.9751 -DE/DX = 0. ! 1292 ----------------------------------------------------------------------------- 1293 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1294 1295 Distance matrix (angstroms): 1296 1 2 3 4 5 1297 1 C 0.000000 1298 2 C 1.378061 0.000000 1299 3 C 1.372062 2.387153 0.000000 1300 4 O 1.367737 2.337149 2.406225 0.000000 1301 5 C 2.375325 1.366187 2.754469 3.596758 0.000000 1302 6 C 2.380213 2.758153 1.377013 3.651672 2.394482 1303 7 H 1.914857 3.148619 2.433505 0.973182 4.286743 1304 8 H 2.124865 1.086105 3.360575 2.527690 2.143276 1305 9 H 2.137457 3.374383 1.089154 2.668865 3.843612 1306 10 C 2.691466 2.337574 2.335547 4.057916 1.361361 1307 11 H 3.363457 2.131660 3.840487 4.467759 1.086036 1308 12 H 3.366236 3.844203 2.140576 4.541525 3.379819 1309 6 7 8 9 10 1310 6 C 0.000000 1311 7 H 3.801216 0.000000 1312 8 H 3.843925 3.479343 0.000000 1313 9 H 2.139802 2.271084 4.254937 0.000000 1314 10 C 1.351036 4.493901 3.338139 3.328401 0.000000 1315 11 H 3.376339 5.243178 2.480836 4.929636 2.141761 1316 12 H 1.086054 4.520088 4.929968 2.467322 2.135334 1317 11 12 1318 11 H 0.000000 1319 12 H 4.273136 0.000000 1320 Framework group C1[X(C6H5O)] 1321 Deg. of freedom 30 1322 Standard orientation: 1323 --------------------------------------------------------------------- 1324 Center Atomic Atomic Coordinates (Angstroms) 1325 Number Number Type X Y Z 1326 --------------------------------------------------------------------- 1327 1 6 0 -0.852702 -0.019492 -0.000190 1328 2 6 0 -0.147137 -1.203228 -0.000229 1329 3 6 0 -0.192858 1.183487 -0.000023 1330 4 8 0 -2.216906 -0.117723 0.000068 1331 5 6 0 1.218880 -1.181696 0.000245 1332 6 6 0 1.183848 1.212530 -0.000047 1333 7 1 0 -2.592678 0.779984 0.000332 1334 8 1 0 -0.698833 -2.138779 0.000046 1335 9 1 0 -0.755972 2.115775 0.000588 1336 10 6 0 1.838298 0.030585 -0.000093 1337 11 1 0 1.781841 -2.110432 0.000441 1338 12 1 0 1.710915 2.162116 0.000077 1339 --------------------------------------------------------------------- 1340 Rotational constants (GHZ): 5.7630445 2.8507186 1.9072754 1341 Isotopes: C-12,C-12,C-12,O-16,C-12,C-12,H-1,H-1,H-1,C-12,H-1,H-1 1342 1343 ********************************************************************** 1344 1345 Population analysis using the SCF density. 1346 1347 ********************************************************************** 1348 1349 Alpha occ. eigenvalues -- -20.58927 -11.28191 -11.24812 -11.24029 -11.23223 1350 Alpha occ. eigenvalues -- -11.22971 -11.22736 -1.39280 -1.17142 -1.03464 1351 Alpha occ. eigenvalues -- -1.01385 -0.84911 -0.81908 -0.73243 -0.67559 1352 Alpha occ. eigenvalues -- -0.64006 -0.61139 -0.59952 -0.57637 -0.56136 1353 Alpha occ. eigenvalues -- -0.50227 -0.49608 -0.41472 -0.36559 -0.34924 1354 Alpha virt. eigenvalues -- 0.15816 0.18254 0.21877 0.24917 0.28963 1355 Alpha virt. eigenvalues -- 0.31427 0.33954 0.38469 0.42850 0.47294 1356 Alpha virt. eigenvalues -- 0.49662 0.53859 0.54703 0.66257 0.69130 1357 Alpha virt. eigenvalues -- 0.71528 0.73720 0.80422 0.80520 0.80891 1358 Alpha virt. eigenvalues -- 0.81425 0.83845 0.84675 0.88449 0.89127 1359 Alpha virt. eigenvalues -- 0.91249 0.92390 0.93170 1.00903 1.02215 1360 Alpha virt. eigenvalues -- 1.09719 1.10984 1.13757 1.16460 1.17538 1361 Alpha virt. eigenvalues -- 1.18824 1.23283 1.24770 1.25204 1.30277 1362 Alpha virt. eigenvalues -- 1.36734 1.41884 1.44946 1.49228 1.49860 1363 Alpha virt. eigenvalues -- 1.56275 1.61438 1.70415 1.70852 1.74421 1364 Alpha virt. eigenvalues -- 1.78170 1.78498 1.89419 1.97468 2.03285 1365 Alpha virt. eigenvalues -- 2.09275 2.11347 2.12499 2.22896 2.25160 1366 Alpha virt. eigenvalues -- 2.28333 2.30714 2.43510 2.48290 2.48724 1367 Alpha virt. eigenvalues -- 2.48891 2.58125 2.58161 2.65253 2.67971 1368 Alpha virt. eigenvalues -- 2.73935 2.82117 2.85466 2.91785 2.98352 1369 Alpha virt. eigenvalues -- 3.05368 3.06330 3.13252 3.15566 3.21294 1370 Alpha virt. eigenvalues -- 3.29784 3.51653 3.83450 4.36003 4.51744 1371 Alpha virt. eigenvalues -- 4.54351 4.60110 4.75613 4.83255 5.16914 1372 Beta occ. eigenvalues -- -20.59150 -11.29334 -11.24155 -11.23898 -11.22758 1373 Beta occ. eigenvalues -- -11.21941 -11.21105 -1.40016 -1.15395 -1.02894 1374 Beta occ. eigenvalues -- -0.98846 -0.84754 -0.79120 -0.73031 -0.66122 1375 Beta occ. eigenvalues -- -0.61596 -0.60101 -0.59960 -0.58661 -0.55338 1376 Beta occ. eigenvalues -- -0.49595 -0.49359 -0.36522 -0.31949 1377 Beta virt. eigenvalues -- 0.13340 0.15069 0.19428 0.22217 0.25453 1378 Beta virt. eigenvalues -- 0.28992 0.31704 0.34239 0.39378 0.43292 1379 Beta virt. eigenvalues -- 0.47172 0.51976 0.54368 0.56065 0.70393 1380 Beta virt. eigenvalues -- 0.70932 0.72322 0.74277 0.81161 0.81625 1381 Beta virt. eigenvalues -- 0.82132 0.82558 0.83865 0.86174 0.90106 1382 Beta virt. eigenvalues -- 0.91157 0.93142 0.93651 0.94550 1.01535 1383 Beta virt. eigenvalues -- 1.02762 1.09886 1.11350 1.14916 1.16774 1384 Beta virt. eigenvalues -- 1.17730 1.19144 1.23535 1.23885 1.26288 1385 Beta virt. eigenvalues -- 1.31427 1.37336 1.42845 1.45586 1.50122 1386 Beta virt. eigenvalues -- 1.50153 1.56207 1.61447 1.70722 1.70766 1387 Beta virt. eigenvalues -- 1.74697 1.78399 1.84202 1.89520 2.01158 1388 Beta virt. eigenvalues -- 2.03256 2.10074 2.12364 2.13240 2.24507 1389 Beta virt. eigenvalues -- 2.26457 2.30087 2.31335 2.44390 2.48729 1390 Beta virt. eigenvalues -- 2.48812 2.48961 2.58789 2.60003 2.65517 1391 Beta virt. eigenvalues -- 2.69128 2.74677 2.83187 2.84483 2.92261 1392 Beta virt. eigenvalues -- 2.99059 3.06022 3.06892 3.13797 3.16306 1393 Beta virt. eigenvalues -- 3.23176 3.29861 3.52298 3.84240 4.35822 1394 Beta virt. eigenvalues -- 4.53045 4.54539 4.61822 4.75680 4.83935 1395 Beta virt. eigenvalues -- 5.17321 1396 Condensed to atoms (all electrons): 1397 Total atomic charges: 1398 1 1399 1 C 0.400557 1400 2 C -0.221623 1401 3 C -0.261688 1402 4 O -0.767181 1403 5 C -0.223459 1404 6 C -0.221303 1405 7 H 0.451951 1406 8 H 0.220146 1407 9 H 0.192528 1408 10 C 0.011596 1409 11 H 0.209349 1410 12 H 0.209127 1411 Sum of Mulliken charges= 0.00000 1412 Atomic charges with hydrogens summed into heavy atoms: 1413 1 1414 1 C 0.400557 1415 2 C -0.001477 1416 3 C -0.069160 1417 4 O -0.315230 1418 5 C -0.014110 1419 6 C -0.012176 1420 7 H 0.000000 1421 8 H 0.000000 1422 9 H 0.000000 1423 10 C 0.011596 1424 11 H 0.000000 1425 12 H 0.000000 1426 Sum of Mulliken charges= 0.00000 1427 Atomic-Atomic Spin Densities. 1428 1 2 3 4 5 6 1429 1 C -0.595619 -0.019642 -0.030976 0.066696 0.014210 0.015480 1430 2 C -0.019642 0.687978 -0.009278 -0.003604 0.020768 0.000977 1431 3 C -0.030976 -0.009278 0.694755 -0.002966 0.001116 0.019896 1432 4 O 0.066696 -0.003604 -0.002966 -0.072082 -0.000344 -0.000300 1433 5 C 0.014210 0.020768 0.001116 -0.000344 -0.716166 0.018420 1434 6 C 0.015480 0.000977 0.019896 -0.000300 0.018420 -0.735138 1435 7 H 0.000784 0.000382 -0.000246 0.000243 -0.000006 -0.000023 1436 8 H -0.001859 -0.008466 0.000386 -0.000154 -0.000029 -0.000223 1437 9 H -0.002309 0.000295 -0.008182 -0.000248 -0.000240 -0.000071 1438 10 C -0.013547 -0.023708 -0.025146 -0.000108 -0.039466 -0.033209 1439 11 H -0.000458 -0.005203 0.000101 -0.000002 0.014259 -0.000594 1440 12 H -0.000512 0.000115 -0.006110 -0.000002 -0.000602 0.014945 1441 7 8 9 10 11 12 1442 1 C 0.000784 -0.001859 -0.002309 -0.013547 -0.000458 -0.000512 1443 2 C 0.000382 -0.008466 0.000295 -0.023708 -0.005203 0.000115 1444 3 C -0.000246 0.000386 -0.008182 -0.025146 0.000101 -0.006110 1445 4 O 0.000243 -0.000154 -0.000248 -0.000108 -0.000002 -0.000002 1446 5 C -0.000006 -0.000029 -0.000240 -0.039466 0.014259 -0.000602 1447 6 C -0.000023 -0.000223 -0.000071 -0.033209 -0.000594 0.014945 1448 7 H 0.000816 0.000025 -0.000007 0.000038 0.000000 0.000001 1449 8 H 0.000025 -0.024583 0.000035 0.002291 0.000972 0.000003 1450 9 H -0.000007 0.000035 -0.024664 0.002484 0.000003 0.001089 1451 10 C 0.000038 0.002291 0.002484 1.784142 -0.005159 -0.005122 1452 11 H 0.000000 0.000972 0.000003 -0.005159 0.051272 0.000002 1453 12 H 0.000001 0.000003 0.001089 -0.005122 0.000002 0.053493 1454 Total atomic spin densities: 1455 1 1456 1 C -0.567753 1457 2 C 0.640613 1458 3 C 0.633349 1459 4 O -0.012869 1460 5 C -0.688079 1461 6 C -0.699840 1462 7 H 0.002009 1463 8 H -0.031600 1464 9 H -0.031814 1465 10 C 1.643490 1466 11 H 0.055193 1467 12 H 0.057301 1468 Sum of Mulliken spin densities= 1.00000 1469 Isotropic Fermi Contact Couplings 1470 Atom a.u. MegaHertz Gauss 10(-4) cm-1 1471 1 C(13) -0.10878 -122.29357 -43.63740 -40.79274 1472 2 C(13) 0.14091 158.40381 56.52243 52.83782 1473 3 C(13) 0.14362 161.45177 57.61002 53.85451 1474 4 O(17) -0.02036 12.34388 4.40461 4.11748 1475 5 C(13) -0.10763 -120.99708 -43.17478 -40.36028 1476 6 C(13) -0.10910 -122.65225 -43.76539 -40.91239 1477 7 H 0.00080 3.56456 1.27192 1.18901 1478 8 H -0.01069 -47.79889 -17.05584 -15.94399 1479 9 H -0.01053 -47.05009 -16.78865 -15.69422 1480 10 C(13) 0.50525 567.99461 202.67466 189.46261 1481 11 H 0.02241 100.15103 35.73639 33.40679 1482 12 H 0.02324 103.88073 37.06724 34.65088 1483 Electronic spatial extent (au): <R**2>= 618.2756 1484 Charge= 0.0000 electrons 1485 Dipole moment (Debye): 1486 X= -0.2258 Y= 1.4685 Z= 0.0011 Tot= 1.4857 1487 1488 Test job not archived. 1489 1\1\GINC-RAPTOR\FOpt\UMP2-FC\6-31G(d)\C6H5O1(2)\CHMSAN\22-Mar-1999\0\\ 1490 #T TEST MP2/6-31G* OPT FREQ=NORAMAN\\phenol minus para H NONPLANAR\\0, 1491 2\C,-0.0002984369,0.8529059838,0.0055979538\C,1.1994893759,0.175003772 1492 ,0.0025091047\C,-1.1876431428,0.1653496408,-0.0000870335\O,0.066252657 1493 8,2.2189965147,0.014066014\C,1.2096589141,-1.1911153171,-0.0066169779\ 1494 C,-1.1847341616,-1.2116323586,-0.0087914339\H,-0.8399312227,2.57383724 1495 13,0.015168414\H,2.1219871613,0.7482427557,0.0067680333\H,-2.132744321 1496 ,0.7066789119,0.0018121876\C,0.0120766336,-1.8384766185,-0.0115517557\ 1497 H,2.1512066516,-1.7323689085,-0.0093262553\H,-2.1218346258,-1.76057273 1498 26,-0.0133096357\\Version=SGI-G98RevA.3\HF=-304.9121398\MP2=-305.78049 1499 61\PUHF=-304.9423021\PMP2-0=-305.8079582\S2=1.246956\S2-1=1.136396\S2A 1500 =0.959111\RMSD=4.418e-09\RMSF=3.726e-05\Dipole=-0.5276981,0.3195609,0. 1501 000983\PG=C01 [X(C6H5O1)]\\@ 1502 1503 1504 TO DETECT ERRORS, THE PROGRAMMER MUST HAVE A CONNIVING MIND, 1505 ONE THAT DELIGHTS IN UNCOVERING FLAWS WHERE BEAUTY AND 1506 PERFECTION WERE ONCE THOUGHT TO LIE. 1507 1508 -- THE PSYCHOLOGY OF COMPUTER PROGRAMMING 1509 GERALD M. WEINBERG 1510 Job cpu time: 0 days 1 hours 42 minutes 25.3 seconds. 1511 File lengths (MBytes): RWF= 418 Int= 0 D2E= 0 Chk= 4 Scr= 1 1512 Normal termination of Gaussian 98. 1513 Link1: Proceeding to internal job step number 2. 1514 --------------------------------------------------------- 1515 #T Geom=AllCheck Guess=TCheck Test UMP2(FC)/6-31G(d) Freq 1516 --------------------------------------------------------- 1517 ----------------------------- 1518 phenol minus para H NONPLANAR 1519 ----------------------------- 1520 Redundant internal coordinates taken from checkpointfile: 1521 phen-ph.chk 1522 Charge = 0 Multiplicity = 2 1523 C,0,-0.0002984369,0.8529059838,0.0055979538 1524 C,0,1.1994893759,0.175003772,0.0025091047 1525 C,0,-1.1876431428,0.1653496408,-0.0000870335 1526 O,0,0.0662526578,2.2189965147,0.014066014 1527 C,0,1.2096589141,-1.1911153171,-0.0066169779 1528 C,0,-1.1847341616,-1.2116323586,-0.0087914339 1529 H,0,-0.8399312227,2.5738372413,0.015168414 1530 H,0,2.1219871613,0.7482427557,0.0067680333 1531 H,0,-2.132744321,0.7066789119,0.0018121876 1532 C,0,0.0120766336,-1.8384766185,-0.0115517557 1533 H,0,2.1512066516,-1.7323689085,-0.0093262553 1534 H,0,-2.1218346258,-1.7605727326,-0.0133096357 1535 Recover connectivity data from disk. 1536 1537 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1538 Initialization pass. 1539 ---------------------------- 1540 ! Initial Parameters ! 1541 ! (Angstroms and Degrees) ! 1542 ------------------------ ------------------------- 1543 ! Name Definition Value Derivative Info. ! 1544 ----------------------------------------------------------------------------- 1545 ! R1 R(1,2) 1.3781 calculate D2E/DX2 analyticall! 1546 ! R2 R(1,3) 1.3721 calculate D2E/DX2 analyticall! 1547 ! R3 R(1,4) 1.3677 calculate D2E/DX2 analyticall! 1548 ! R4 R(2,5) 1.3662 calculate D2E/DX2 analyticall! 1549 ! R5 R(2,8) 1.0861 calculate D2E/DX2 analyticall! 1550 ! R6 R(3,6) 1.377 calculate D2E/DX2 analyticall! 1551 ! R7 R(3,9) 1.0892 calculate D2E/DX2 analyticall! 1552 ! R8 R(4,7) 0.9732 calculate D2E/DX2 analyticall! 1553 ! R9 R(5,10) 1.3614 calculate D2E/DX2 analyticall! 1554 ! R10 R(5,11) 1.086 calculate D2E/DX2 analyticall! 1555 ! R11 R(6,10) 1.351 calculate D2E/DX2 analyticall! 1556 ! R12 R(6,12) 1.0861 calculate D2E/DX2 analyticall! 1557 ! A1 A(2,1,3) 120.4579 calculate D2E/DX2 analyticall! 1558 ! A2 A(2,1,4) 116.6785 calculate D2E/DX2 analyticall! 1559 ! A3 A(3,1,4) 122.8636 calculate D2E/DX2 analyticall! 1560 ! A4 A(1,2,5) 119.8939 calculate D2E/DX2 analyticall! 1561 ! A5 A(1,2,8) 118.6751 calculate D2E/DX2 analyticall! 1562 ! A6 A(5,2,8) 121.431 calculate D2E/DX2 analyticall! 1563 ! A7 A(1,3,6) 119.9536 calculate D2E/DX2 analyticall! 1564 ! A8 A(1,3,9) 120.1224 calculate D2E/DX2 analyticall! 1565 ! A9 A(6,3,9) 119.924 calculate D2E/DX2 analyticall! 1566 ! A10 A(1,4,7) 108.5952 calculate D2E/DX2 analyticall! 1567 ! A11 A(2,5,10) 117.9679 calculate D2E/DX2 analyticall! 1568 ! A12 A(2,5,11) 120.3194 calculate D2E/DX2 analyticall! 1569 ! A13 A(10,5,11) 121.7126 calculate D2E/DX2 analyticall! 1570 ! A14 A(3,6,10) 117.7651 calculate D2E/DX2 analyticall! 1571 ! A15 A(3,6,12) 120.2409 calculate D2E/DX2 analyticall! 1572 ! A16 A(10,6,12) 121.994 calculate D2E/DX2 analyticall! 1573 ! A17 A(5,10,6) 123.9616 calculate D2E/DX2 analyticall! 1574 ! D1 D(3,1,2,5) 0.0167 calculate D2E/DX2 analyticall! 1575 ! D2 D(3,1,2,8) 179.9754 calculate D2E/DX2 analyticall! 1576 ! D3 D(4,1,2,5) -179.9648 calculate D2E/DX2 analyticall! 1577 ! D4 D(4,1,2,8) -0.0062 calculate D2E/DX2 analyticall! 1578 ! D5 D(2,1,3,6) 0.0074 calculate D2E/DX2 analyticall! 1579 ! D6 D(2,1,3,9) -179.9647 calculate D2E/DX2 analyticall! 1580 ! D7 D(4,1,3,6) 179.9877 calculate D2E/DX2 analyticall! 1581 ! D8 D(4,1,3,9) 0.0157 calculate D2E/DX2 analyticall! 1582 ! D9 D(2,1,4,7) 179.9836 calculate D2E/DX2 analyticall! 1583 ! D10 D(3,1,4,7) 0.0026 calculate D2E/DX2 analyticall! 1584 ! D11 D(1,2,5,10) -0.04 calculate D2E/DX2 analyticall! 1585 ! D12 D(1,2,5,11) 179.9864 calculate D2E/DX2 analyticall! 1586 ! D13 D(8,2,5,10) -179.9975 calculate D2E/DX2 analyticall! 1587 ! D14 D(8,2,5,11) 0.0288 calculate D2E/DX2 analyticall! 1588 ! D15 D(1,3,6,10) -0.0069 calculate D2E/DX2 analyticall! 1589 ! D16 D(1,3,6,12) 179.9995 calculate D2E/DX2 analyticall! 1590 ! D17 D(9,3,6,10) 179.9652 calculate D2E/DX2 analyticall! 1591 ! D18 D(9,3,6,12) -0.0284 calculate D2E/DX2 analyticall! 1592 ! D19 D(2,5,10,6) 0.042 calculate D2E/DX2 analyticall! 1593 ! D20 D(11,5,10,6) -179.9847 calculate D2E/DX2 analyticall! 1594 ! D21 D(3,6,10,5) -0.0184 calculate D2E/DX2 analyticall! 1595 ! D22 D(12,6,10,5) 179.9751 calculate D2E/DX2 analyticall! 1596 ----------------------------------------------------------------------------- 1597 Number of steps in this run= 61 maximum allowed number of steps= 100. 1598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1599 1600 Distance matrix (angstroms): 1601 1 2 3 4 5 1602 1 C 0.000000 1603 2 C 1.378061 0.000000 1604 3 C 1.372062 2.387153 0.000000 1605 4 O 1.367737 2.337149 2.406225 0.000000 1606 5 C 2.375325 1.366187 2.754469 3.596758 0.000000 1607 6 C 2.380213 2.758153 1.377013 3.651672 2.394482 1608 7 H 1.914857 3.148619 2.433505 0.973182 4.286743 1609 8 H 2.124865 1.086105 3.360575 2.527690 2.143276 1610 9 H 2.137457 3.374383 1.089154 2.668865 3.843612 1611 10 C 2.691466 2.337574 2.335547 4.057916 1.361361 1612 11 H 3.363457 2.131660 3.840487 4.467759 1.086036 1613 12 H 3.366236 3.844203 2.140576 4.541525 3.379819 1614 6 7 8 9 10 1615 6 C 0.000000 1616 7 H 3.801216 0.000000 1617 8 H 3.843925 3.479343 0.000000 1618 9 H 2.139802 2.271084 4.254937 0.000000 1619 10 C 1.351036 4.493901 3.338139 3.328401 0.000000 1620 11 H 3.376339 5.243178 2.480836 4.929636 2.141761 1621 12 H 1.086054 4.520088 4.929968 2.467322 2.135334 1622 11 12 1623 11 H 0.000000 1624 12 H 4.273136 0.000000 1625 Interatomic angles: 1626 C2-C1-C3=120.4579 C2-C1-O4=116.6785 C3-C1-O4=122.8636 1627 C3-C2-O4= 61.2275 C1-C2-C5=119.8939 C3-C1-C5= 90.5483 1628 C3-C2-C5= 90.1944 O4-C1-C5=146.5881 O4-C2-C5=151.4218 1629 O4-C3-C5= 88.0963 C2-C1-C6= 90.3751 C1-C3-C6=119.9536 1630 C2-C3-C6= 90.1111 O4-C1-C6=152.9465 O4-C2-C6= 91.1779 1631 O4-C3-C6=148.4726 C5-C1-C6= 60.4655 C2-C5-C6= 90.0648 1632 C3-C6-C5= 89.6298 C2-C1-H7=145.4746 C3-C1-H7= 94.0675 1633 C2-C3-H7= 81.5531 C1-O4-H7=108.5952 C2-O4-H7=140.3888 1634 C3-O4-H7= 79.9777 C5-C1-H7=175.3842 C5-C3-H7=111.2879 1635 C6-C1-H7=124.1503 C6-C3-H7=171.6641 C1-C2-H8=118.6751 1636 C3-C1-H8=147.1023 C3-C2-H8=148.3746 O4-C1-H8= 90.0341 1637 O4-C2-H8= 87.1472 C3-O4-H8= 85.8247 C1-H8-C5= 67.63 1638 C5-C2-H8=121.431 C3-C5-H8= 85.6904 O4-H8-C5=100.3886 1639 C6-C1-H8=117.0195 C6-C2-H8=178.325 C6-C5-H8=115.6844 1640 H7-C1-H8=118.8302 H7-O4-H8=165.8024 C2-C1-H9=146.6092 1641 C1-C3-H9=120.1224 C2-C3-H9=149.9649 O4-C1-H9= 96.7123 1642 C2-O4-H9= 84.4863 O4-C3-H9= 91.6034 C5-C1-H9=116.6996 1643 C5-C3-H9=179.6974 C1-H9-C6= 67.6255 C2-C6-H9= 86.1153 1644 C6-C3-H9=119.924 O4-H9-C6= 98.2205 C5-C6-H9=115.8065 1645 H7-C1-H9= 67.9162 C3-H9-H7= 85.1051 O4-H7-H9=103.3138 1646 C6-H9-H7=119.0043 H8-C1-H9=173.2535 H8-O4-H9=109.9 1647 C1-C2-C10= 88.9389 C1-C3-C10= 89.1655 C2-C10-C3= 61.4378 1648 O4-C1-C10=176.9476 O4-C2-C10=120.4668 O4-C3-C10=117.6844 1649 C1-C5-C10= 87.7715 C2-C5-C10=117.9679 C3-C10-C5= 92.5148 1650 C1-C6-C10= 87.8015 C2-C10-C6= 92.8846 C3-C6-C10=117.7651 1651 C5-C10-C6=123.9616 H7-C1-C10=154.2563 H7-C3-C10=140.876 1652 H8-C1-C10= 86.9135 H8-C2-C10=152.386 H8-C5-C10=143.5875 1653 H9-C1-C10= 86.3401 H9-C3-C10=150.7121 H9-C6-C10=143.9418 1654 C1-C2-H11=145.9847 C3-C2-H11=116.2852 O4-C2-H11=177.5125 1655 C1-C5-H11=150.5159 C2-C5-H11=120.3194 C3-C5-H11=179.6097 1656 C6-C2-H11= 86.3347 C6-C5-H11=149.6158 C1-H8-H11= 93.4979 1657 H8-C2-H11= 95.3402 O4-H8-H11=126.2566 H8-C5-H11= 94.6998 1658 C1-C10-H11= 87.4234 C2-H11-C10= 66.3228 C3-C10-H11=118.0691 1659 C10-C5-H11=121.7126 C6-C10-H11=149.5159 H8-H11-C10= 92.1652 1660 C1-C3-H12=145.9504 C2-C3-H12=116.1078 O4-C3-H12=174.4693 1661 C5-C3-H12= 86.373 C1-C6-H12=150.2045 C2-C6-H12=179.8206 1662 C3-C6-H12=120.2409 C5-C6-H12=150.1293 H7-C3-H12=162.3391 1663 C1-H9-H12= 93.67 H9-C3-H12= 93.9272 O4-H9-H12=124.265 1664 H9-C6-H12= 94.0642 H7-H9-H12=145.0487 C1-C10-H12= 87.6461 1665 C2-C10-H12=118.4381 C3-H12-C10= 66.2147 C5-C10-H12=149.5151 1666 C10-C6-H12=121.994 H9-H12-C10= 92.3438 H11-C10-H12=175.0695 1667 Framework group C1[X(C6H5O)] 1668 Deg. of freedom 30 1669 Standard orientation: 1670 --------------------------------------------------------------------- 1671 Center Atomic Atomic Coordinates (Angstroms) 1672 Number Number Type X Y Z 1673 --------------------------------------------------------------------- 1674 1 6 0 -0.852702 -0.019492 -0.000190 1675 2 6 0 -0.147137 -1.203228 -0.000229 1676 3 6 0 -0.192858 1.183487 -0.000023 1677 4 8 0 -2.216906 -0.117723 0.000068 1678 5 6 0 1.218880 -1.181696 0.000245 1679 6 6 0 1.183848 1.212530 -0.000047 1680 7 1 0 -2.592678 0.779984 0.000332 1681 8 1 0 -0.698833 -2.138779 0.000046 1682 9 1 0 -0.755972 2.115775 0.000588 1683 10 6 0 1.838298 0.030585 -0.000093 1684 11 1 0 1.781841 -2.110432 0.000441 1685 12 1 0 1.710915 2.162116 0.000077 1686 --------------------------------------------------------------------- 1687 Rotational constants (GHZ): 5.7630445 2.8507186 1.9072754 1688 Isotopes: C-12,C-12,C-12,O-16,C-12,C-12,H-1,H-1,H-1,C-12,H-1,H-1 1689 115 basis functions 216 primitive gaussians 1690 25 alpha electrons 24 beta electrons 1691 nuclear repulsion energy 264.6954644305 Hartrees. 1692 Initial guess read from the checkpoint file: 1693 phen-ph.chk 1694 <S**2> of initial guess= 1.2470 1695 SCF Done: E(UHF) = -304.912139784 A.U. after 1 cycles 1696 Convg = 0.8317D-09 -V/T = 2.0002 1697 S**2 = 1.2470 1698 Annihilation of the first spin contaminant: 1699 S**2 before annihilation 1.2470, after 0.9591 1700 NROrb= 108 NOA= 18 NOB= 17 NVA= 90 NVB= 91 1701 Estimated scratch disk usage= 52583884 words. 1702 Actual scratch disk usage= 52246571 words. 1703 Actual scratch disk usage= 52246571 words. 1704 (S**2,0)= 0.12470D+01 (S**2,1)= 0.11364D+01 1705 E(PUHF)= -0.30494230211D+03 E(PMP2)= -0.30580795824D+03 1706 ANorm= 0.1133917125D+01 1707 E2 = -0.8683563289D+00 EUMP2 = -0.30578049611251D+03 1708 Estimated number of processors is: 5 1709 PrsmSu: requested number of processors reduced to: 5 ShMem 1 Linda. 1710 PrsmSu: requested number of processors reduced to: 5 ShMem 1 Linda. 1711 PrsmSu: requested number of processors reduced to: 5 ShMem 1 Linda. 1712 PrsmSu: requested number of processors reduced to: 5 ShMem 1 Linda. 1713 PrsmSu: requested number of processors reduced to: 5 ShMem 1 Linda. 1714 PrsmSu: requested number of processors reduced to: 5 ShMem 1 Linda. 1715 Integrals replicated using symmetry in FoFDir. 1716 MinBra= 0 MaxBra= 2 Meth= 1. 1717 IRaf= 0 NMat= 13 IRICut= 13 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. 1718 PrRfSu: requested number of processors reduced to: 5 ShMem 1 Linda. 1719 PrRfSu: requested number of processors reduced to: 5 ShMem 1 Linda. 1720 PrRfSu: requested number of processors reduced to: 5 ShMem 1 Linda. 1721 PrRfSu: requested number of processors reduced to: 5 ShMem 1 Linda. 1722 PrRfSu: requested number of processors reduced to: 5 ShMem 1 Linda. 1723 PrRfSu: requested number of processors reduced to: 5 ShMem 1 Linda. 1724 PrRfSu: requested number of processors reduced to: 5 ShMem 1 Linda. 1725 PrRfSu: requested number of processors reduced to: 5 ShMem 1 Linda. 1726 PrRfSu: requested number of processors reduced to: 5 ShMem 1 Linda. 1727 PrRfSu: requested number of processors reduced to: 5 ShMem 1 Linda. 1728 PrRfSu: requested number of processors reduced to: 5 ShMem 1 Linda. 1729 PrRfSu: requested number of processors reduced to: 5 ShMem 1 Linda. 1730 PrRfSu: requested number of processors reduced to: 5 ShMem 1 Linda. 1731 PrRfSu: requested number of processors reduced to: 5 ShMem 1 Linda. 1732 PrRfSu: requested number of processors reduced to: 5 ShMem 1 Linda. 1733 PrRfSu: requested number of processors reduced to: 5 ShMem 1 Linda. 1734 PrRfSu: requested number of processors reduced to: 5 ShMem 1 Linda. 1735 PrRfSu: requested number of processors reduced to: 5 ShMem 1 Linda. 1736 PrRfSu: requested number of processors reduced to: 5 ShMem 1 Linda. 1737 PrRfSu: requested number of processors reduced to: 5 ShMem 1 Linda. 1738 PrRfSu: requested number of processors reduced to: 5 ShMem 1 Linda. 1739 PrRfSu: requested number of processors reduced to: 5 ShMem 1 Linda. 1740 PrRfSu: requested number of processors reduced to: 5 ShMem 1 Linda. 1741 MDV= 6291456. 1742 Discarding MO integrals. 1743 Semi-Direct transformation. 1744 ModeAB= 2 MOrb= 25 LenV= 5910275 1745 LASXX= 15995400 LTotXX= 15995400 LenRXX= 15995400 1746 LTotAB= 17175250 MaxLAS= 19176250 LenRXY= 19176250 1747 NonZer= 31990800 LenScr= 53896475 LnRSAI= 0 1748 LnScr1= 0 MaxDsk= -1 Total= 89068125 1749 SrtSym= F ITran= 4 1750 JobTyp=1 Pass 1: I= 1 to 25. 1751 ModeAB= 2 MOrb= 24 LenV= 5910275 1752 LASXX= 15484566 LTotXX= 15484566 LenRXX= 18409200 1753 LTotAB= 10171980 MaxLAS= 18409200 LenRXY= 10171980 1754 NonZer= 30969132 LenScr= 52363973 LnRSAI= 0 1755 LnScr1= 0 MaxDsk= -1 Total= 116116803 1756 SrtSym= F ITran= 4 1757 JobTyp=2 Pass 1: I= 1 to 24. 1758 SymMOI: orbitals are not symmetric. 1759 ANorm= 0.1603600977D+01 1760 E2= -0.8683563289D+00 EUMP2= -0.30578049611251D+03 1761 (S**2,0)= 0.12470D+01 (S**2,1)= 0.11364D+01 1762 E(PUHF)= -0.30494230211D+03 E(PMP2)= -0.30580795824D+03 1763 Petite list used in FoFDir. 1764 MinBra= 0 MaxBra= 2 Meth= 1. 1765 IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. 1766 Estimated number of processors is: 5 1767 PrsmSu: requested number of processors reduced to: 5 ShMem 1 Linda. 1768 PrsmSu: requested number of processors reduced to: 5 ShMem 1 Linda. 1769 PrsmSu: requested number of processors reduced to: 5 ShMem 1 Linda. 1770 PrsmSu: requested number of processors reduced to: 5 ShMem 1 Linda. 1771 PrsmSu: requested number of processors reduced to: 5 ShMem 1 Linda. 1772 PrsmSu: requested number of processors reduced to: 5 ShMem 1 Linda. 1773 Would need an additional 38977835 words for in-memory AO integral storage. 1774 Integrals replicated using symmetry in FoFDir. 1775 MinBra= 0 MaxBra= 2 Meth= 1. 1776 IRaf= 0 NMat= 106 IRICut= 106 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. 1777 PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. 1778 PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. 1779 PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. 1780 PrsmSu: requested number of processors reduced to: 4 ShMem 1 Linda. 1781 PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. 1782 PrsmSu: requested number of processors reduced to: 4 ShMem 1 Linda. 1783 PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. 1784 PrsmSu: requested number of processors reduced to: 4 ShMem 1 Linda. 1785 PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. 1786 PrsmSu: requested number of processors reduced to: 4 ShMem 1 Linda. 1787 PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. 1788 PrsmSu: requested number of processors reduced to: 4 ShMem 1 Linda. 1789 PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. 1790 PrsmSu: requested number of processors reduced to: 4 ShMem 1 Linda. 1791 PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. 1792 PrsmSu: requested number of processors reduced to: 4 ShMem 1 Linda. 1793 PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. 1794 PrsmSu: requested number of processors reduced to: 4 ShMem 1 Linda. 1795 PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. 1796 PrsmSu: requested number of processors reduced to: 4 ShMem 1 Linda. 1797 PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. 1798 PrsmSu: requested number of processors reduced to: 4 ShMem 1 Linda. 1799 PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. 1800 PrsmSu: requested number of processors reduced to: 4 ShMem 1 Linda. 1801 PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. 1802 PrsmSu: requested number of processors reduced to: 4 ShMem 1 Linda. 1803 PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. 1804 PrsmSu: requested number of processors reduced to: 4 ShMem 1 Linda. 1805 PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. 1806 PrsmSu: requested number of processors reduced to: 5 ShMem 1 Linda. 1807 PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. 1808 PrRfSu: requested number of processors reduced to: 5 ShMem 1 Linda. 1809 PrRfSu: requested number of processors reduced to: 5 ShMem 1 Linda. 1810 PrRfSu: requested number of processors reduced to: 5 ShMem 1 Linda. 1811 Incrementing Dipole Derivatives 1812 Incrementing Force Constants 1813 Incrementing Polarizabilities 1814 Discarding MO integrals. 1815 1816 ********************************************************************** 1817 1818 Population analysis using the SCF density. 1819 1820 ********************************************************************** 1821 1822 Alpha occ. eigenvalues -- -20.58927 -11.28191 -11.24812 -11.24029 -11.23223 1823 Alpha occ. eigenvalues -- -11.22971 -11.22736 -1.39280 -1.17142 -1.03464 1824 Alpha occ. eigenvalues -- -1.01385 -0.84911 -0.81908 -0.73243 -0.67559 1825 Alpha occ. eigenvalues -- -0.64006 -0.61139 -0.59952 -0.57637 -0.56136 1826 Alpha occ. eigenvalues -- -0.50227 -0.49608 -0.41472 -0.36559 -0.34924 1827 Alpha virt. eigenvalues -- 0.15816 0.18254 0.21877 0.24917 0.28963 1828 Alpha virt. eigenvalues -- 0.31427 0.33954 0.38469 0.42850 0.47294 1829 Alpha virt. eigenvalues -- 0.49662 0.53859 0.54703 0.66257 0.69130 1830 Alpha virt. eigenvalues -- 0.71528 0.73720 0.80422 0.80520 0.80891 1831 Alpha virt. eigenvalues -- 0.81425 0.83845 0.84675 0.88449 0.89127 1832 Alpha virt. eigenvalues -- 0.91249 0.92390 0.93170 1.00903 1.02215 1833 Alpha virt. eigenvalues -- 1.09719 1.10984 1.13757 1.16460 1.17538 1834 Alpha virt. eigenvalues -- 1.18824 1.23283 1.24770 1.25204 1.30277 1835 Alpha virt. eigenvalues -- 1.36734 1.41884 1.44946 1.49228 1.49860 1836 Alpha virt. eigenvalues -- 1.56275 1.61438 1.70415 1.70852 1.74421 1837 Alpha virt. eigenvalues -- 1.78170 1.78498 1.89419 1.97468 2.03285 1838 Alpha virt. eigenvalues -- 2.09275 2.11347 2.12499 2.22896 2.25160 1839 Alpha virt. eigenvalues -- 2.28333 2.30714 2.43510 2.48290 2.48724 1840 Alpha virt. eigenvalues -- 2.48891 2.58125 2.58161 2.65253 2.67971 1841 Alpha virt. eigenvalues -- 2.73935 2.82117 2.85466 2.91785 2.98352 1842 Alpha virt. eigenvalues -- 3.05368 3.06330 3.13252 3.15566 3.21294 1843 Alpha virt. eigenvalues -- 3.29784 3.51653 3.83450 4.36003 4.51744 1844 Alpha virt. eigenvalues -- 4.54351 4.60110 4.75613 4.83255 5.16914 1845 Beta occ. eigenvalues -- -20.59150 -11.29334 -11.24155 -11.23898 -11.22758 1846 Beta occ. eigenvalues -- -11.21941 -11.21105 -1.40016 -1.15395 -1.02894 1847 Beta occ. eigenvalues -- -0.98846 -0.84754 -0.79120 -0.73031 -0.66122 1848 Beta occ. eigenvalues -- -0.61596 -0.60101 -0.59960 -0.58661 -0.55338 1849 Beta occ. eigenvalues -- -0.49595 -0.49359 -0.36522 -0.31949 1850 Beta virt. eigenvalues -- 0.13340 0.15069 0.19428 0.22217 0.25453 1851 Beta virt. eigenvalues -- 0.28992 0.31704 0.34239 0.39378 0.43292 1852 Beta virt. eigenvalues -- 0.47172 0.51976 0.54368 0.56065 0.70393 1853 Beta virt. eigenvalues -- 0.70932 0.72322 0.74277 0.81161 0.81625 1854 Beta virt. eigenvalues -- 0.82132 0.82558 0.83865 0.86174 0.90106 1855 Beta virt. eigenvalues -- 0.91157 0.93142 0.93651 0.94550 1.01535 1856 Beta virt. eigenvalues -- 1.02762 1.09886 1.11350 1.14916 1.16774 1857 Beta virt. eigenvalues -- 1.17730 1.19144 1.23535 1.23885 1.26288 1858 Beta virt. eigenvalues -- 1.31427 1.37336 1.42845 1.45586 1.50122 1859 Beta virt. eigenvalues -- 1.50153 1.56207 1.61447 1.70722 1.70766 1860 Beta virt. eigenvalues -- 1.74697 1.78399 1.84202 1.89520 2.01158 1861 Beta virt. eigenvalues -- 2.03256 2.10074 2.12364 2.13240 2.24507 1862 Beta virt. eigenvalues -- 2.26457 2.30087 2.31335 2.44390 2.48729 1863 Beta virt. eigenvalues -- 2.48812 2.48961 2.58789 2.60003 2.65517 1864 Beta virt. eigenvalues -- 2.69128 2.74677 2.83187 2.84483 2.92261 1865 Beta virt. eigenvalues -- 2.99059 3.06022 3.06892 3.13797 3.16306 1866 Beta virt. eigenvalues -- 3.23176 3.29861 3.52298 3.84240 4.35822 1867 Beta virt. eigenvalues -- 4.53045 4.54539 4.61822 4.75680 4.83935 1868 Beta virt. eigenvalues -- 5.17321 1869 Condensed to atoms (all electrons): 1870 Total atomic charges: 1871 1 1872 1 C 0.400557 1873 2 C -0.221623 1874 3 C -0.261688 1875 4 O -0.767181 1876 5 C -0.223459 1877 6 C -0.221303 1878 7 H 0.451951 1879 8 H 0.220146 1880 9 H 0.192528 1881 10 C 0.011596 1882 11 H 0.209349 1883 12 H 0.209127 1884 Sum of Mulliken charges= 0.00000 1885 Atomic charges with hydrogens summed into heavy atoms: 1886 1 1887 1 C 0.400557 1888 2 C -0.001477 1889 3 C -0.069160 1890 4 O -0.315230 1891 5 C -0.014110 1892 6 C -0.012176 1893 7 H 0.000000 1894 8 H 0.000000 1895 9 H 0.000000 1896 10 C 0.011596 1897 11 H 0.000000 1898 12 H 0.000000 1899 Sum of Mulliken charges= 0.00000 1900 Atomic-Atomic Spin Densities. 1901 1 2 3 4 5 6 1902 1 C -0.595619 -0.019642 -0.030976 0.066696 0.014210 0.015480 1903 2 C -0.019642 0.687978 -0.009278 -0.003604 0.020768 0.000977 1904 3 C -0.030976 -0.009278 0.694755 -0.002966 0.001116 0.019896 1905 4 O 0.066696 -0.003604 -0.002966 -0.072081 -0.000344 -0.000300 1906 5 C 0.014210 0.020768 0.001116 -0.000344 -0.716166 0.018420 1907 6 C 0.015480 0.000977 0.019896 -0.000300 0.018420 -0.735138 1908 7 H 0.000784 0.000382 -0.000246 0.000243 -0.000006 -0.000023 1909 8 H -0.001859 -0.008466 0.000386 -0.000154 -0.000029 -0.000223 1910 9 H -0.002309 0.000295 -0.008182 -0.000248 -0.000240 -0.000071 1911 10 C -0.013547 -0.023708 -0.025147 -0.000108 -0.039466 -0.033209 1912 11 H -0.000458 -0.005203 0.000101 -0.000002 0.014259 -0.000594 1913 12 H -0.000512 0.000115 -0.006110 -0.000002 -0.000602 0.014945 1914 7 8 9 10 11 12 1915 1 C 0.000784 -0.001859 -0.002309 -0.013547 -0.000458 -0.000512 1916 2 C 0.000382 -0.008466 0.000295 -0.023708 -0.005203 0.000115 1917 3 C -0.000246 0.000386 -0.008182 -0.025147 0.000101 -0.006110 1918 4 O 0.000243 -0.000154 -0.000248 -0.000108 -0.000002 -0.000002 1919 5 C -0.000006 -0.000029 -0.000240 -0.039466 0.014259 -0.000602 1920 6 C -0.000023 -0.000223 -0.000071 -0.033209 -0.000594 0.014945 1921 7 H 0.000816 0.000025 -0.000007 0.000038 0.000000 0.000001 1922 8 H 0.000025 -0.024583 0.000035 0.002291 0.000972 0.000003 1923 9 H -0.000007 0.000035 -0.024664 0.002484 0.000003 0.001089 1924 10 C 0.000038 0.002291 0.002484 1.784142 -0.005159 -0.005122 1925 11 H 0.000000 0.000972 0.000003 -0.005159 0.051272 0.000002 1926 12 H 0.000001 0.000003 0.001089 -0.005122 0.000002 0.053493 1927 Total atomic spin densities: 1928 1 1929 1 C -0.567754 1930 2 C 0.640613 1931 3 C 0.633349 1932 4 O -0.012869 1933 5 C -0.688080 1934 6 C -0.699840 1935 7 H 0.002009 1936 8 H -0.031600 1937 9 H -0.031814 1938 10 C 1.643490 1939 11 H 0.055193 1940 12 H 0.057301 1941 Sum of Mulliken spin densities= 1.00000 1942 Isotropic Fermi Contact Couplings 1943 Atom a.u. MegaHertz Gauss 10(-4) cm-1 1944 1 C(13) -0.10878 -122.29359 -43.63741 -40.79275 1945 2 C(13) 0.14091 158.40383 56.52244 52.83783 1946 3 C(13) 0.14362 161.45175 57.61002 53.85451 1947 4 O(17) -0.02036 12.34386 4.40460 4.11747 1948 5 C(13) -0.10763 -120.99710 -43.17479 -40.36029 1949 6 C(13) -0.10910 -122.65223 -43.76538 -40.91238 1950 7 H 0.00080 3.56448 1.27190 1.18898 1951 8 H -0.01069 -47.79889 -17.05584 -15.94399 1952 9 H -0.01053 -47.05005 -16.78863 -15.69421 1953 10 C(13) 0.50525 567.99460 202.67465 189.46261 1954 11 H 0.02241 100.15105 35.73639 33.40679 1955 12 H 0.02324 103.88070 37.06723 34.65087 1956 Electronic spatial extent (au): <R**2>= 618.2756 1957 Charge= 0.0000 electrons 1958 Dipole moment (Debye): 1959 X= -0.2258 Y= 1.4685 Z= 0.0011 Tot= 1.4857 1960 Exact polarizability: 79.552 -1.375 79.229 0.000 0.001 22.805 1961 Approx polarizability: 59.264 -0.506 60.229 0.001 0.000 24.736 1962 PrsmSu: requested number of processors reduced to: 4 ShMem 1 Linda. 1963 Full mass-weighted force constant matrix: 1964 Low frequencies --- -3.6881 -3.1237 -1.9641 -0.0007 -0.0007 0.0002 1965 Low frequencies --- 278.9499 372.6474 420.3804 1966 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), 1967 Raman scattering activities (A**4/AMU), Raman depolarization ratios, 1968 reduced masses (AMU), force constants (mDyne/A) and normal coordinates: 1969 1 2 3 1970 ?A ?A ?A 1971 Frequencies -- 278.9499 372.6474 420.3803 1972 Red. masses -- 5.5276 1.1197 4.0175 1973 Frc consts -- 0.2534 0.0916 0.4183 1974 IR Inten -- 0.2777 138.1525 11.4699 1975 Raman Activ -- 0.0000 0.0000 0.0000 1976 Depolar -- 0.0000 0.0000 0.0000 1977 Atom AN X Y Z X Y Z X Y Z 1978 1 6 0.00 0.00 0.15 0.00 0.00 0.00 0.01 0.21 0.00 1979 2 6 0.00 0.00 0.30 0.00 0.00 -0.03 -0.05 0.18 0.00 1980 3 6 0.00 0.00 0.30 0.00 0.00 0.00 0.04 0.19 0.00 1981 4 8 0.00 0.00 -0.28 0.00 0.00 0.08 0.04 -0.31 0.00 1982 5 6 0.00 0.00 -0.03 0.00 0.00 -0.01 -0.10 -0.05 0.00 1983 6 6 0.00 0.00 -0.03 0.00 0.00 0.00 0.10 -0.03 0.00 1984 7 1 0.00 0.00 -0.54 0.00 0.00 -0.99 -0.40 -0.49 0.00 1985 8 1 0.00 0.00 0.39 0.00 0.00 -0.08 -0.23 0.28 0.00 1986 9 1 0.00 0.00 0.41 0.00 0.00 0.06 0.17 0.27 0.00 1987 10 6 0.00 0.00 -0.31 0.00 0.00 0.01 -0.01 -0.08 0.00 1988 11 1 0.00 0.00 -0.09 0.00 0.00 -0.03 -0.22 -0.12 0.00 1989 12 1 0.00 0.00 -0.09 0.00 0.00 0.01 0.23 -0.11 0.00 1990 4 5 6 1991 ?A ?A ?A 1992 Frequencies -- 481.7446 559.6385 570.4637 1993 Red. masses -- 3.1459 2.8368 8.1493 1994 Frc consts -- 0.4302 0.5235 1.5625 1995 IR Inten -- 0.2230 19.8567 0.5870 1996 Raman Activ -- 0.0000 0.0000 0.0000 1997 Depolar -- 0.0000 0.0000 0.0000 1998 Atom AN X Y Z X Y Z X Y Z 1999 1 6 0.00 0.00 -0.01 0.00 0.00 0.21 0.28 0.00 0.00 2000 2 6 0.00 0.00 -0.22 0.00 0.00 0.04 -0.07 -0.19 0.00 2001 3 6 0.00 0.00 0.22 0.00 0.00 0.04 -0.08 0.16 0.00 2002 4 8 0.00 0.00 -0.01 0.00 0.00 -0.07 0.42 0.03 0.00 2003 5 6 0.00 0.00 0.22 0.00 0.00 -0.15 -0.13 -0.15 0.00 2004 6 6 0.00 0.00 -0.22 0.00 0.00 -0.16 -0.14 0.14 0.00 2005 7 1 0.00 0.00 0.10 0.00 0.00 -0.04 0.40 0.01 0.00 2006 8 1 0.00 0.00 -0.41 0.00 0.00 -0.34 -0.34 -0.03 0.00 2007 9 1 0.00 0.00 0.44 0.00 0.00 -0.35 -0.34 0.00 0.00 2008 10 6 0.00 0.00 0.00 0.00 0.00 0.25 -0.41 0.00 0.00 2009 11 1 0.00 0.00 0.46 0.00 0.00 -0.55 0.09 -0.01 0.00 2010 12 1 0.00 0.00 -0.46 0.00 0.00 -0.55 0.07 0.03 0.00 2011 7 8 9 2012 ?A ?A ?A 2013 Frequencies -- 653.7664 740.0454 844.3321 2014 Red. masses -- 7.0134 5.4441 6.2192 2015 Frc consts -- 1.7661 1.7567 2.6122 2016 IR Inten -- 0.2034 0.4489 40.5967 2017 Raman Activ -- 0.0000 0.0000 0.0000 2018 Depolar -- 0.0000 0.0000 0.0000 2019 Atom AN X Y Z X Y Z X Y Z 2020 1 6 0.00 0.11 0.00 0.00 0.00 0.43 -0.01 -0.01 0.00 2021 2 6 0.26 0.20 0.00 0.00 0.00 -0.20 -0.12 0.10 0.00 2022 3 6 -0.27 0.19 0.00 0.00 0.00 -0.20 -0.11 -0.10 0.00 2023 4 8 0.00 0.10 0.00 0.00 0.00 -0.06 0.30 0.01 0.00 2024 5 6 0.29 -0.24 0.00 0.00 0.00 0.20 -0.19 0.27 0.00 2025 6 6 -0.29 -0.26 0.00 0.00 0.00 0.19 -0.18 -0.28 0.00 2026 7 1 0.06 0.12 0.00 0.00 0.00 -0.07 0.21 -0.04 0.00 2027 8 1 0.15 0.26 0.00 0.00 0.00 -0.56 -0.03 0.06 0.00 2028 9 1 -0.15 0.25 0.00 0.00 0.00 -0.52 -0.03 -0.07 0.00 2029 10 6 0.00 -0.12 0.00 0.00 0.00 -0.23 0.29 0.01 0.00 2030 11 1 0.16 -0.32 0.00 0.00 0.00 -0.06 -0.49 0.09 0.00 2031 12 1 -0.16 -0.33 0.00 0.00 0.00 -0.06 -0.49 -0.11 0.00 2032 10 11 12 2033 ?A ?A ?A 2034 Frequencies -- 913.8557 950.4719 1026.1299 2035 Red. masses -- 1.4592 1.3522 1.1786 2036 Frc consts -- 0.7180 0.7198 0.7312 2037 IR Inten -- 63.4492 21.6725 1.7938 2038 Raman Activ -- 0.0000 0.0000 0.0000 2039 Depolar -- 0.0000 0.0000 0.0000 2040 Atom AN X Y Z X Y Z X Y Z 2041 1 6 0.00 0.00 -0.11 0.00 0.00 -0.08 0.00 0.00 -0.03 2042 2 6 0.00 0.00 0.02 0.00 0.00 0.12 0.00 0.00 -0.03 2043 3 6 0.00 0.00 0.13 0.00 0.00 -0.03 0.00 0.00 -0.05 2044 4 8 0.00 0.00 0.03 0.00 0.00 0.01 0.00 0.00 0.00 2045 5 6 0.00 0.00 0.02 0.00 0.00 0.09 0.00 0.00 0.04 2046 6 6 0.00 0.00 0.08 0.00 0.00 -0.01 0.00 0.00 0.10 2047 7 1 0.00 0.00 -0.02 0.00 0.00 0.06 0.00 0.00 0.01 2048 8 1 0.00 0.00 -0.12 0.00 0.00 -0.77 0.00 0.00 0.35 2049 9 1 0.00 0.00 -0.88 0.00 0.00 0.24 0.00 0.00 0.40 2050 10 6 0.00 0.00 -0.06 0.00 0.00 -0.03 0.00 0.00 0.00 2051 11 1 0.00 0.00 -0.05 0.00 0.00 -0.56 0.00 0.00 -0.38 2052 12 1 0.00 0.00 -0.41 0.00 0.00 0.10 0.00 0.00 -0.75 2053 13 14 15 2054 ?A ?A ?A 2055 Frequencies -- 1032.5409 1094.6456 1118.6517 2056 Red. masses -- 6.5759 1.3033 2.5436 2057 Frc consts -- 4.1307 0.9201 1.8754 2058 IR Inten -- 0.8848 0.0208 53.8089 2059 Raman Activ -- 0.0000 0.0000 0.0000 2060 Depolar -- 0.0000 0.0000 0.0000 2061 Atom AN X Y Z X Y Z X Y Z 2062 1 6 -0.05 -0.03 0.00 0.00 0.00 0.00 0.04 -0.11 0.00 2063 2 6 0.11 0.42 0.00 0.00 0.00 -0.08 -0.10 0.00 0.00 2064 3 6 0.19 -0.38 0.00 0.00 0.00 0.05 0.15 0.11 0.00 2065 4 8 0.08 -0.01 0.00 0.00 0.00 0.00 -0.04 -0.03 0.00 2066 5 6 0.02 0.02 0.00 0.00 0.00 0.11 0.09 0.16 0.00 2067 6 6 -0.03 0.01 0.00 0.00 0.00 -0.08 -0.14 -0.07 0.00 2068 7 1 0.14 0.02 0.00 0.00 0.00 -0.01 0.17 0.06 0.00 2069 8 1 0.06 0.47 0.00 0.00 0.00 0.50 -0.10 0.00 0.00 2070 9 1 0.17 -0.40 0.00 0.00 0.00 -0.21 0.53 0.34 0.00 2071 10 6 -0.35 -0.04 0.00 0.00 0.00 0.00 -0.08 -0.11 0.00 2072 11 1 -0.14 -0.06 0.00 0.00 0.00 -0.70 0.48 0.40 0.00 2073 12 1 -0.17 0.07 0.00 0.00 0.00 0.42 0.01 -0.17 0.00 2074 16 17 18 2075 ?A ?A ?A 2076 Frequencies -- 1130.9916 1212.1199 1247.7650 2077 Red. masses -- 1.8457 1.4773 1.0868 2078 Frc consts -- 1.3910 1.2788 0.9969 2079 IR Inten -- 16.6878 50.4333 20.1299 2080 Raman Activ -- 0.0000 0.0000 0.0000 2081 Depolar -- 0.0000 0.0000 0.0000 2082 Atom AN X Y Z X Y Z X Y Z 2083 1 6 -0.01 0.06 0.00 -0.02 0.11 0.00 -0.03 0.01 0.00 2084 2 6 0.11 -0.04 0.00 0.01 -0.07 0.00 0.02 -0.03 0.00 2085 3 6 -0.05 0.00 0.00 0.00 -0.08 0.00 0.03 0.02 0.00 2086 4 8 0.00 0.01 0.00 0.03 0.04 0.00 0.02 0.00 0.00 2087 5 6 -0.09 0.10 0.00 0.00 -0.04 0.00 -0.01 -0.03 0.00 2088 6 6 0.06 -0.14 0.00 0.01 -0.08 0.00 -0.02 0.02 0.00 2089 7 1 -0.07 -0.02 0.00 -0.48 -0.19 0.00 -0.04 -0.03 0.00 2090 8 1 0.59 -0.32 0.00 -0.31 0.10 0.00 0.47 -0.29 0.00 2091 9 1 0.04 0.05 0.00 0.28 0.07 0.00 0.46 0.28 0.00 2092 10 6 -0.12 0.05 0.00 -0.02 0.08 0.00 -0.03 0.00 0.00 2093 11 1 0.07 0.21 0.00 0.54 0.27 0.00 -0.30 -0.21 0.00 2094 12 1 0.52 -0.39 0.00 -0.35 0.12 0.00 -0.44 0.25 0.00 2095 19 20 21 2096 ?A ?A ?A 2097 Frequencies -- 1285.1859 1345.7356 1375.4068 2098 Red. masses -- 1.4341 3.0782 1.2809 2099 Frc consts -- 1.3956 3.2844 1.4277 2100 IR Inten -- 132.1065 60.7480 18.3899 2101 Raman Activ -- 0.0000 0.0000 0.0000 2102 Depolar -- 0.0000 0.0000 0.0000 2103 Atom AN X Y Z X Y Z X Y Z 2104 1 6 0.05 0.03 0.00 0.34 0.05 0.00 -0.03 0.04 0.00 2105 2 6 0.07 -0.02 0.00 0.07 -0.03 0.00 -0.02 0.05 0.00 2106 3 6 -0.05 -0.03 0.00 0.09 0.02 0.00 -0.01 0.04 0.00 2107 4 8 -0.06 -0.05 0.00 -0.16 0.01 0.00 0.00 -0.03 0.00 2108 5 6 -0.07 -0.02 0.00 -0.06 0.08 0.00 -0.06 -0.03 0.00 2109 6 6 0.04 -0.04 0.00 -0.05 -0.10 0.00 0.07 -0.01 0.00 2110 7 1 0.73 0.30 0.00 -0.35 -0.07 0.00 0.36 0.13 0.00 2111 8 1 -0.32 0.21 0.00 0.01 0.03 0.00 0.33 -0.15 0.00 2112 9 1 0.37 0.23 0.00 -0.42 -0.31 0.00 -0.35 -0.16 0.00 2113 10 6 -0.01 0.09 0.00 -0.04 -0.02 0.00 0.01 -0.09 0.00 2114 11 1 -0.06 -0.01 0.00 -0.34 -0.07 0.00 0.49 0.31 0.00 2115 12 1 -0.10 0.03 0.00 -0.53 0.15 0.00 -0.39 0.25 0.00 2116 22 23 24 2117 ?A ?A ?A 2118 Frequencies -- 1572.7353 1617.4539 1848.9448 2119 Red. masses -- 3.6428 3.0507 8.2269 2120 Frc consts -- 5.3088 4.7023 16.5706 2121 IR Inten -- 36.9143 78.3634 88.7899 2122 Raman Activ -- 0.0000 0.0000 0.0000 2123 Depolar -- 0.0000 0.0000 0.0000 2124 Atom AN X Y Z X Y Z X Y Z 2125 1 6 -0.05 -0.21 0.00 0.21 -0.06 0.00 -0.23 -0.05 0.00 2126 2 6 0.21 0.00 0.00 -0.01 0.13 0.00 0.40 -0.09 0.00 2127 3 6 -0.17 0.08 0.00 -0.12 -0.11 0.00 0.38 0.15 0.00 2128 4 8 0.03 0.06 0.00 -0.04 0.02 0.00 0.01 0.00 0.00 2129 5 6 -0.07 0.14 0.00 -0.17 -0.11 0.00 -0.36 -0.12 0.00 2130 6 6 0.19 0.04 0.00 -0.09 0.15 0.00 -0.31 0.08 0.00 2131 7 1 -0.39 -0.14 0.00 -0.25 -0.08 0.00 0.01 0.01 0.00 2132 8 1 -0.39 0.37 0.00 0.34 -0.03 0.00 -0.20 0.29 0.00 2133 9 1 0.11 0.29 0.00 0.48 0.23 0.00 -0.23 -0.22 0.00 2134 10 6 -0.05 -0.21 0.00 0.13 -0.06 0.00 0.13 0.02 0.00 2135 11 1 -0.12 0.15 0.00 0.39 0.23 0.00 0.15 0.23 0.00 2136 12 1 -0.27 0.32 0.00 0.36 -0.08 0.00 0.11 -0.18 0.00 2137 25 26 27 2138 ?A ?A ?A 2139 Frequencies -- 1912.6582 3218.0216 3255.4287 2140 Red. masses -- 8.4371 1.0922 1.0895 2141 Frc consts -- 18.1853 6.6640 6.8026 2142 IR Inten -- 15.1995 9.4260 1.4522 2143 Raman Activ -- 0.0000 0.0000 0.0000 2144 Depolar -- 0.0000 0.0000 0.0000 2145 Atom AN X Y Z X Y Z X Y Z 2146 1 6 -0.03 0.46 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2147 2 6 0.12 -0.23 0.00 0.00 0.00 0.00 -0.03 -0.06 0.00 2148 3 6 -0.06 -0.23 0.00 0.04 -0.07 0.00 0.00 0.00 0.00 2149 4 8 -0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2150 5 6 0.10 0.23 0.00 0.00 0.00 0.00 -0.03 0.05 0.00 2151 6 6 -0.17 0.25 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 2152 7 1 0.31 0.12 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 2153 8 1 -0.20 -0.09 0.00 -0.02 -0.03 0.00 0.37 0.65 0.00 2154 9 1 0.18 -0.13 0.00 -0.50 0.84 0.00 -0.03 0.05 0.00 2155 10 6 0.03 -0.42 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2156 11 1 -0.22 0.07 0.00 -0.01 0.02 0.00 0.33 -0.56 0.00 2157 12 1 0.25 0.05 0.00 -0.08 -0.15 0.00 0.04 0.07 0.00 2158 28 29 30 2159 ?A ?A ?A 2160 Frequencies -- 3263.7842 3270.1383 3760.7869 2161 Red. masses -- 1.0949 1.0991 1.0658 2162 Frc consts -- 6.8715 6.9248 8.8811 2163 IR Inten -- 2.6162 2.2963 65.8475 2164 Raman Activ -- 0.0000 0.0000 0.0000 2165 Depolar -- 0.0000 0.0000 0.0000 2166 Atom AN X Y Z X Y Z X Y Z 2167 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2168 2 6 -0.01 -0.01 0.00 -0.03 -0.05 0.00 0.00 0.00 0.00 2169 3 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2170 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.06 0.00 2171 5 6 0.00 0.00 0.00 0.04 -0.06 0.00 0.00 0.00 0.00 2172 6 6 0.04 0.08 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 2173 7 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.40 0.91 0.00 2174 8 1 0.06 0.10 0.00 0.32 0.56 0.00 0.00 0.00 0.00 2175 9 1 0.08 -0.13 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 2176 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2177 11 1 0.00 0.00 0.00 -0.39 0.65 0.00 0.00 0.00 0.00 2178 12 1 -0.47 -0.86 0.00 0.04 0.07 0.00 0.00 0.00 0.00 2179 2180 Temperature 298.150 Kelvin. Pressure 1.00000 Atm. 2181 Zero-point correction= 0.096538 (Hartree/Particle) 2182 Thermal correction to Energy= 0.101640 2183 Thermal correction to Enthalpy= 0.102585 2184 Thermal correction to Gibbs Free Energy= 0.067234 2185 Sum of electronic and zero-point Energies= -305.683958 2186 Sum of electronic and thermal Energies= -305.678856 2187 Sum of electronic and thermal Enthalpies= -305.677911 2188 Sum of electronic and thermal Free Energies= -305.713262 2189 2190 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 2191 Internal Forces: Max 0.000103064 RMS 0.000018655 2192 Step number 1 out of a maximum of 61 2193 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2194 Second derivative matrix not updated -- analytic derivatives used. 2195 Eigenvalues --- 0.00713 0.01970 0.02286 0.02365 0.02629 2196 Eigenvalues --- 0.03525 0.04062 0.04247 0.04382 0.11154 2197 Eigenvalues --- 0.11833 0.12211 0.13070 0.17128 0.18365 2198 Eigenvalues --- 0.18896 0.20073 0.22070 0.29065 0.36633 2199 Eigenvalues --- 0.37459 0.37536 0.37620 0.42352 0.51105 2200 Eigenvalues --- 0.52476 0.53523 0.58512 0.64027 0.64832 2201 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 2202 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 2203 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 2204 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 2205 Eigenvalues --- 1000.00000 2206 Angle between quadratic step and forces= 54.30 degrees. 2207 Linear search not attempted -- first point. 2208 Iteration 1 RMS(Cart)= 0.00022447 RMS(Int)= 0.00000007 2209 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000003 2210 Variable Old X -DE/DX Delta X Delta X Delta X New X 2211 (Linear) (Quad) (Total) 2212 R1 2.60416 0.00000 0.00000 0.00003 0.00003 2.60418 2213 R2 2.59282 0.00000 0.00000 -0.00008 -0.00008 2.59274 2214 R3 2.58465 0.00010 0.00000 0.00029 0.00029 2.58494 2215 R4 2.58172 0.00000 0.00000 -0.00004 -0.00004 2.58168 2216 R5 2.05244 0.00000 0.00000 0.00000 0.00000 2.05244 2217 R6 2.60218 0.00003 0.00000 0.00011 0.00011 2.60229 2218 R7 2.05820 0.00000 0.00000 -0.00002 -0.00002 2.05819 2219 R8 1.83905 0.00001 0.00000 0.00002 0.00002 1.83907 2220 R9 2.57260 0.00002 0.00000 0.00008 0.00008 2.57268 2221 R10 2.05231 0.00000 0.00000 0.00000 0.00000 2.05231 2222 R11 2.55309 -0.00003 0.00000 -0.00010 -0.00010 2.55299 2223 R12 2.05234 0.00001 0.00000 0.00002 0.00002 2.05236 2224 A1 2.10239 0.00002 0.00000 0.00012 0.00012 2.10251 2225 A2 2.03642 -0.00001 0.00000 -0.00009 -0.00009 2.03633 2226 A3 2.14437 -0.00001 0.00000 -0.00003 -0.00003 2.14435 2227 A4 2.09254 -0.00001 0.00000 -0.00004 -0.00004 2.09250 2228 A5 2.07127 0.00001 0.00000 0.00001 0.00001 2.07128 2229 A6 2.11937 0.00000 0.00000 0.00003 0.00003 2.11940 2230 A7 2.09359 -0.00001 0.00000 -0.00009 -0.00009 2.09350 2231 A8 2.09653 0.00001 0.00000 0.00012 0.00012 2.09665 2232 A9 2.09307 0.00000 0.00000 -0.00003 -0.00003 2.09304 2233 A10 1.89534 -0.00001 0.00000 -0.00011 -0.00011 1.89524 2234 A11 2.05893 -0.00001 0.00000 -0.00005 -0.00005 2.05888 2235 A12 2.09997 0.00001 0.00000 0.00007 0.00007 2.10004 2236 A13 2.12429 0.00000 0.00000 -0.00001 -0.00001 2.12427 2237 A14 2.05539 0.00000 0.00000 -0.00001 -0.00001 2.05538 2238 A15 2.09860 0.00000 0.00000 0.00001 0.00001 2.09861 2239 A16 2.12920 0.00000 0.00000 0.00000 0.00000 2.12920 2240 A17 2.16354 0.00001 0.00000 0.00008 0.00008 2.16361 2241 D1 0.00029 -0.00001 0.00000 -0.00029 -0.00029 0.00000 2242 D2 3.14116 0.00001 0.00000 0.00043 0.00043 3.14159 2243 D3 -3.14098 -0.00002 0.00000 -0.00061 -0.00061 -3.14159 2244 D4 -0.00011 0.00000 0.00000 0.00011 0.00011 0.00000 2245 D5 0.00013 -0.00001 0.00000 -0.00013 -0.00013 0.00000 2246 D6 -3.14098 -0.00002 0.00000 -0.00062 -0.00062 -3.14159 2247 D7 3.14138 0.00001 0.00000 0.00021 0.00021 3.14159 2248 D8 0.00027 0.00000 0.00000 -0.00027 -0.00027 0.00000 2249 D9 3.14131 0.00001 0.00000 0.00029 0.00029 3.14159 2250 D10 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 2251 D11 -0.00070 0.00002 0.00000 0.00070 0.00070 0.00000 2252 D12 3.14135 0.00000 0.00000 0.00024 0.00024 3.14159 2253 D13 -3.14155 0.00000 0.00000 -0.00004 -0.00004 -3.14159 2254 D14 0.00050 -0.00002 0.00000 -0.00050 -0.00050 0.00000 2255 D15 -0.00012 0.00001 0.00000 0.00012 0.00012 0.00000 2256 D16 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 2257 D17 3.14099 0.00002 0.00000 0.00061 0.00061 3.14159 2258 D18 -0.00050 0.00001 0.00000 0.00050 0.00050 0.00000 2259 D19 0.00073 -0.00002 0.00000 -0.00073 -0.00073 0.00000 2260 D20 -3.14133 0.00000 0.00000 -0.00027 -0.00027 -3.14159 2261 D21 -0.00032 0.00000 0.00000 0.00032 0.00032 0.00000 2262 D22 3.14116 0.00001 0.00000 0.00044 0.00044 3.14159 2263 Item Value Threshold Converged? 2264 Maximum Force 0.000103 0.000450 YES 2265 RMS Force 0.000019 0.000300 YES 2266 Maximum Displacement 0.000833 0.001800 YES 2267 RMS Displacement 0.000224 0.001200 YES 2268 Optimization completed. 2269 -- Stationary point found. 2270 ---------------------------- 2271 ! Optimized Parameters ! 2272 ! (Angstroms and Degrees) ! 2273 ------------------------ ------------------------- 2274 ! Name Definition Value Derivative Info. ! 2275 ----------------------------------------------------------------------------- 2276 ! R1 R(1,2) 1.3781 -DE/DX = 0. ! 2277 ! R2 R(1,3) 1.3721 -DE/DX = 0. ! 2278 ! R3 R(1,4) 1.3677 -DE/DX = 0.0001 ! 2279 ! R4 R(2,5) 1.3662 -DE/DX = 0. ! 2280 ! R5 R(2,8) 1.0861 -DE/DX = 0. ! 2281 ! R6 R(3,6) 1.377 -DE/DX = 0. ! 2282 ! R7 R(3,9) 1.0892 -DE/DX = 0. ! 2283 ! R8 R(4,7) 0.9732 -DE/DX = 0. ! 2284 ! R9 R(5,10) 1.3614 -DE/DX = 0. ! 2285 ! R10 R(5,11) 1.086 -DE/DX = 0. ! 2286 ! R11 R(6,10) 1.351 -DE/DX = 0. ! 2287 ! R12 R(6,12) 1.0861 -DE/DX = 0. ! 2288 ! A1 A(2,1,3) 120.4579 -DE/DX = 0. ! 2289 ! A2 A(2,1,4) 116.6785 -DE/DX = 0. ! 2290 ! A3 A(3,1,4) 122.8636 -DE/DX = 0. ! 2291 ! A4 A(1,2,5) 119.8939 -DE/DX = 0. ! 2292 ! A5 A(1,2,8) 118.6751 -DE/DX = 0. ! 2293 ! A6 A(5,2,8) 121.431 -DE/DX = 0. ! 2294 ! A7 A(1,3,6) 119.9536 -DE/DX = 0. ! 2295 ! A8 A(1,3,9) 120.1224 -DE/DX = 0. ! 2296 ! A9 A(6,3,9) 119.924 -DE/DX = 0. ! 2297 ! A10 A(1,4,7) 108.5952 -DE/DX = 0. ! 2298 ! A11 A(2,5,10) 117.9679 -DE/DX = 0. ! 2299 ! A12 A(2,5,11) 120.3194 -DE/DX = 0. ! 2300 ! A13 A(10,5,11) 121.7126 -DE/DX = 0. ! 2301 ! A14 A(3,6,10) 117.7651 -DE/DX = 0. ! 2302 ! A15 A(3,6,12) 120.2409 -DE/DX = 0. ! 2303 ! A16 A(10,6,12) 121.994 -DE/DX = 0. ! 2304 ! A17 A(5,10,6) 123.9616 -DE/DX = 0. ! 2305 ! D1 D(3,1,2,5) 0.0167 -DE/DX = 0. ! 2306 ! D2 D(3,1,2,8) 179.9754 -DE/DX = 0. ! 2307 ! D3 D(4,1,2,5) -179.9648 -DE/DX = 0. ! 2308 ! D4 D(4,1,2,8) -0.0062 -DE/DX = 0. ! 2309 ! D5 D(2,1,3,6) 0.0074 -DE/DX = 0. ! 2310 ! D6 D(2,1,3,9) -179.9647 -DE/DX = 0. ! 2311 ! D7 D(4,1,3,6) 179.9877 -DE/DX = 0. ! 2312 ! D8 D(4,1,3,9) 0.0157 -DE/DX = 0. ! 2313 ! D9 D(2,1,4,7) 179.9836 -DE/DX = 0. ! 2314 ! D10 D(3,1,4,7) 0.0026 -DE/DX = 0. ! 2315 ! D11 D(1,2,5,10) -0.04 -DE/DX = 0. ! 2316 ! D12 D(1,2,5,11) 179.9864 -DE/DX = 0. ! 2317 ! D13 D(8,2,5,10) -179.9975 -DE/DX = 0. ! 2318 ! D14 D(8,2,5,11) 0.0288 -DE/DX = 0. ! 2319 ! D15 D(1,3,6,10) -0.0069 -DE/DX = 0. ! 2320 ! D16 D(1,3,6,12) 179.9995 -DE/DX = 0. ! 2321 ! D17 D(9,3,6,10) 179.9652 -DE/DX = 0. ! 2322 ! D18 D(9,3,6,12) -0.0284 -DE/DX = 0. ! 2323 ! D19 D(2,5,10,6) 0.042 -DE/DX = 0. ! 2324 ! D20 D(11,5,10,6) -179.9847 -DE/DX = 0. ! 2325 ! D21 D(3,6,10,5) -0.0184 -DE/DX = 0. ! 2326 ! D22 D(12,6,10,5) 179.9751 -DE/DX = 0. ! 2327 ----------------------------------------------------------------------------- 2328 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 2329 2330 2331 Test job not archived. 2332 1\1\GINC-RAPTOR\Freq\UMP2-FC\6-31G(d)\C6H5O1(2)\CHMSAN\23-Mar-1999\0\\ 2333 #T GEOM=ALLCHECK GUESS=TCHECK TEST UMP2(FC)/6-31G(D) FREQ\\phenol minu 2334 s para H NONPLANAR\\0,2\C,-0.0002984369,0.8529059838,0.0055979538\C,1. 2335 1994893759,0.175003772,0.0025091047\C,-1.1876431428,0.1653496408,-0.00 2336 00870335\O,0.0662526578,2.2189965147,0.014066014\C,1.2096589141,-1.191 2337 1153171,-0.0066169779\C,-1.1847341616,-1.2116323586,-0.0087914339\H,-0 2338 .8399312227,2.5738372413,0.015168414\H,2.1219871613,0.7482427557,0.006 2339 7680333\H,-2.132744321,0.7066789119,0.0018121876\C,0.0120766336,-1.838 2340 4766185,-0.0115517557\H,2.1512066516,-1.7323689085,-0.0093262553\H,-2. 2341 1218346258,-1.7605727326,-0.0133096357\\Version=SGI-G98RevA.3\HF=-304. 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