/compchem/src/test/resources/gau/jmol/phenol-without-para-H.g98.out
Unknown | 2485 lines | 2429 code | 56 blank | 0 comment | 0 complexity | 20a632b4bee1c2805b54c6b2225575de MD5 | raw file
- Entering Gaussian System, Link 0=g98
- Input=phen-ph_np.com
- Output=phen-ph_np.log
- Initial command:
- /usr/local/chpc//g98/l1.exe /scratch/chmsan/Gau-301133.inp -scrdir=/scratch/chmsan/
- Entering Link 1 = /usr/local/chpc//g98/l1.exe PID= 300915.
-
- Copyright (c) 1988,1990,1992,1993,1995,1998 Gaussian, Inc.
- All Rights Reserved.
-
- This is part of the Gaussian(R) 98 program. It is based on
- the Gaussian 94(TM) system (copyright 1995 Gaussian, Inc.),
- the Gaussian 92(TM) system (copyright 1992 Gaussian, Inc.),
- the Gaussian 90(TM) system (copyright 1990 Gaussian, Inc.),
- the Gaussian 88(TM) system (copyright 1988 Gaussian, Inc.),
- the Gaussian 86(TM) system (copyright 1986 Carnegie Mellon
- University), and the Gaussian 82(TM) system (copyright 1983
- Carnegie Mellon University). Gaussian is a federally registered
- trademark of Gaussian, Inc.
-
- This software contains proprietary and confidential information,
- including trade secrets, belonging to Gaussian, Inc.
-
- This software is provided under written license and may be
- used, copied, transmitted, or stored only in accord with that
- written license.
-
- The following legend is applicable only to US Government
- contracts under DFARS:
-
- RESTRICTED RIGHTS LEGEND
-
- Use, duplication or disclosure by the US Government is subject
- to restrictions as set forth in subparagraph (c)(1)(ii) of the
- Rights in Technical Data and Computer Software clause at DFARS
- 252.227-7013.
-
- Gaussian, Inc.
- Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA
-
- The following legend is applicable only to US Government
- contracts under FAR:
-
- RESTRICTED RIGHTS LEGEND
-
- Use, reproduction and disclosure by the US Government is subject
- to restrictions as set forth in subparagraph (c) of the
- Commercial Computer Software - Restricted Rights clause at FAR
- 52.227-19.
-
- Gaussian, Inc.
- Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA
-
-
- ---------------------------------------------------------------
- Warning -- This program may not be used in any manner that
- competes with the business of Gaussian, Inc. or will provide
- assistance to any competitor of Gaussian, Inc. The licensee
- of this program is prohibited from giving any competitor of
- Gaussian, Inc. access to this program. By using this program,
- the user acknowledges that Gaussian, Inc. is engaged in the
- business of creating and licensing software in the field of
- computational chemistry and represents and warrants to the
- licensee that it is not a competitor of Gaussian, Inc. and that
- it will not use this program in any manner prohibited above.
- ---------------------------------------------------------------
-
-
- Cite this work as:
- Gaussian 98, Revision A.3,
- M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
- M. A. Robb, J. R. Cheeseman, V. G. Zakrzewski, J. A. Montgomery, Jr.,
- R. E. Stratmann, J. C. Burant, S. Dapprich, J. M. Millam,
- A. D. Daniels, K. N. Kudin, M. C. Strain, O. Farkas, J. Tomasi,
- V. Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pomelli, C. Adamo,
- S. Clifford, J. Ochterski, G. A. Petersson, P. Y. Ayala, Q. Cui,
- K. Morokuma, D. K. Malick, A. D. Rabuck, K. Raghavachari,
- J. B. Foresman, J. Cioslowski, J. V. Ortiz, B. B. Stefanov, G. Liu,
- A. Liashenko, P. Piskorz, I. Komaromi, R. Gomperts, R. L. Martin,
- D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara,
- C. Gonzalez, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen,
- M. W. Wong, J. L. Andres, C. Gonzalez, M. Head-Gordon,
- E. S. Replogle, and J. A. Pople,
- Gaussian, Inc., Pittsburgh PA, 1998.
-
- **************************************
- Gaussian 98: SGI-G98RevA.3 2-Sep-1998
- 22-Mar-1999
- **************************************
- %chk=phen-ph
- %nproc=8
- Will use up to 8 processors via shared memory.
- -----------------------------------
- #T TEST MP2/6-31g* opt FREQ=noraman
- -----------------------------------
- -----------------------------
- phenol minus para H NONPLANAR
- -----------------------------
- Symbolic Z-matrix:
- Charge = 0 Multiplicity = 2
- c 0. 0.85295 0.05
- c 1.19952 0.17512 -0.005
- c -1.1876 0.1653 0.05
- o 0.06605 2.21912 -0.05
- c 1.20961 -1.19135 0.05
- c -1.18487 -1.2115 -0.05
- h -0.84031 2.5735 0.05
- h 2.12219 0.74814 -0.05
- h -2.13257 0.70689 0.05
- c 0.01216 -1.83858 -0.05
- h 2.15126 -1.73247 0.05
- h -2.12192 -1.76062 -0.05
-
- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
- Initialization pass.
- ----------------------------
- ! Initial Parameters !
- ! (Angstroms and Degrees) !
- ------------------------ -------------------------
- ! Name Definition Value Derivative Info. !
- -----------------------------------------------------------------------------
- ! R1 R(1,2) 1.3789 estimate D2E/DX2 !
- ! R2 R(1,3) 1.3723 estimate D2E/DX2 !
- ! R3 R(1,4) 1.3714 estimate D2E/DX2 !
- ! R4 R(2,5) 1.3676 estimate D2E/DX2 !
- ! R5 R(2,8) 1.0871 estimate D2E/DX2 !
- ! R6 R(3,6) 1.3804 estimate D2E/DX2 !
- ! R7 R(3,9) 1.0892 estimate D2E/DX2 !
- ! R8 R(4,7) 0.9783 estimate D2E/DX2 !
- ! R9 R(5,10) 1.3648 estimate D2E/DX2 !
- ! R10 R(5,11) 1.0861 estimate D2E/DX2 !
- ! R11 R(6,10) 1.3513 estimate D2E/DX2 !
- ! R12 R(6,12) 1.0861 estimate D2E/DX2 !
- ! A1 A(2,1,3) 120.4313 estimate D2E/DX2 !
- ! A2 A(2,1,4) 116.4162 estimate D2E/DX2 !
- ! A3 A(3,1,4) 122.7415 estimate D2E/DX2 !
- ! A4 A(1,2,5) 119.7344 estimate D2E/DX2 !
- ! A5 A(1,2,8) 118.744 estimate D2E/DX2 !
- ! A6 A(5,2,8) 121.4724 estimate D2E/DX2 !
- ! A7 A(1,3,6) 119.8714 estimate D2E/DX2 !
- ! A8 A(1,3,9) 120.1097 estimate D2E/DX2 !
- ! A9 A(6,3,9) 119.8455 estimate D2E/DX2 !
- ! A10 A(1,4,7) 107.9855 estimate D2E/DX2 !
- ! A11 A(2,5,10) 117.6712 estimate D2E/DX2 !
- ! A12 A(2,5,11) 120.2802 estimate D2E/DX2 !
- ! A13 A(10,5,11) 121.6292 estimate D2E/DX2 !
- ! A14 A(3,6,10) 117.6826 estimate D2E/DX2 !
- ! A15 A(3,6,12) 120.1694 estimate D2E/DX2 !
- ! A16 A(10,6,12) 121.981 estimate D2E/DX2 !
- ! A17 A(5,10,6) 123.8568 estimate D2E/DX2 !
- ! D1 D(3,1,2,5) -5.309 estimate D2E/DX2 !
- ! D2 D(3,1,2,8) 177.2033 estimate D2E/DX2 !
- ! D3 D(4,1,2,5) -178.1505 estimate D2E/DX2 !
- ! D4 D(4,1,2,8) 4.3618 estimate D2E/DX2 !
- ! D5 D(2,1,3,6) -2.1406 estimate D2E/DX2 !
- ! D6 D(2,1,3,9) -177.3485 estimate D2E/DX2 !
- ! D7 D(4,1,3,6) 170.2347 estimate D2E/DX2 !
- ! D8 D(4,1,3,9) -4.9733 estimate D2E/DX2 !
- ! D9 D(2,1,4,7) -177.0889 estimate D2E/DX2 !
- ! D10 D(3,1,4,7) 10.2503 estimate D2E/DX2 !
- ! D11 D(1,2,5,10) 9.9184 estimate D2E/DX2 !
- ! D12 D(1,2,5,11) -177.3922 estimate D2E/DX2 !
- ! D13 D(8,2,5,10) -172.6644 estimate D2E/DX2 !
- ! D14 D(8,2,5,11) 0.025 estimate D2E/DX2 !
- ! D15 D(1,3,6,10) 4.5747 estimate D2E/DX2 !
- ! D16 D(1,3,6,12) 179.9711 estimate D2E/DX2 !
- ! D17 D(9,3,6,10) 179.7954 estimate D2E/DX2 !
- ! D18 D(9,3,6,12) -4.8082 estimate D2E/DX2 !
- ! D19 D(2,5,10,6) -7.6468 estimate D2E/DX2 !
- ! D20 D(11,5,10,6) 179.7684 estimate D2E/DX2 !
- ! D21 D(3,6,10,5) 0.3694 estimate D2E/DX2 !
- ! D22 D(12,6,10,5) -174.9382 estimate D2E/DX2 !
- -----------------------------------------------------------------------------
- Number of steps in this run= 61 maximum allowed number of steps= 100.
- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
-
- Distance matrix (angstroms):
- 1 2 3 4 5
- 1 C 0.000000
- 2 C 1.378884 0.000000
- 3 C 1.372318 2.387774 0.000000
- 4 O 1.371419 2.337670 2.408283 0.000000
- 5 C 2.375352 1.367611 2.754471 3.598472 0.000000
- 6 C 2.382405 2.758631 1.380428 3.651569 2.396652
- 7 H 1.914789 3.148992 2.433113 0.978305 4.286751
- 8 H 2.127127 1.087058 3.362203 2.528138 2.145787
- 9 H 2.137567 3.374704 1.089170 2.670352 3.843630
- 10 C 2.693405 2.338121 2.337719 4.058051 1.364840
- 11 H 3.363380 2.132546 3.840513 4.469136 1.086059
- 12 H 3.367976 3.844613 2.142921 4.541535 3.381293
- 6 7 8 9 10
- 6 C 0.000000
- 7 H 3.801964 0.000000
- 8 H 3.844062 3.481141 0.000000
- 9 H 2.142046 2.270277 4.256135 0.000000
- 10 C 1.351334 4.494785 3.338158 3.330055 0.000000
- 11 H 3.378043 5.243176 2.482797 4.929677 2.144063
- 12 H 1.086090 4.520741 4.930142 2.469560 2.135500
- 11 12
- 11 H 0.000000
- 12 H 4.274440 0.000000
- Framework group C1[X(C6H5O)]
- Deg. of freedom 30
- Standard orientation:
- ---------------------------------------------------------------------
- Center Atomic Atomic Coordinates (Angstroms)
- Number Number Type X Y Z
- ---------------------------------------------------------------------
- 1 6 0 0.852764 -0.020119 0.050711
- 2 6 0 0.147120 -1.203242 -0.009337
- 3 6 0 0.192973 1.183164 0.057177
- 4 8 0 2.216929 -0.117494 -0.051080
- 5 6 0 -1.219158 -1.181766 0.047089
- 6 6 0 -1.183611 1.212990 -0.041349
- 7 1 0 2.592426 0.779874 0.052904
- 8 1 0 0.698440 -2.138782 -0.059402
- 9 1 0 0.756436 2.115250 0.061146
- 10 6 0 -1.838405 0.030906 -0.046441
- 11 1 0 -1.782078 -2.110544 0.043135
- 12 1 0 -1.710750 2.162563 -0.036240
- ---------------------------------------------------------------------
- Rotational constants (GHZ): 5.7495803 2.8473844 1.9071663
- 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
- 115 basis functions 216 primitive gaussians
- 25 alpha electrons 24 beta electrons
- nuclear repulsion energy 264.4608759864 Hartrees.
- Projected INDO Guess.
- <S**2> of initial guess= 0.7581
- Integral accuracy reduced to 1.0D-05 until final iterations.
- Problem detected with inexpensive integrals.
- Switching to full accuracy and repeating last cycle.
- Restarting both DIIS and incremental Fock formation.
- SCF Done: E(UHF) = -304.909591195 A.U. after 38 cycles
- Convg = 0.5179D-08 -V/T = 2.0003
- S**2 = 1.2718
- Annihilation of the first spin contaminant:
- S**2 before annihilation 1.2718, after 0.9832
- NROrb= 108 NOA= 18 NOB= 17 NVA= 90 NVB= 91
- Estimated scratch disk usage= 53002273 words.
- Actual scratch disk usage= 52333612 words.
- Actual scratch disk usage= 52333612 words.
- (S**2,0)= 0.12718D+01 (S**2,1)= 0.11573D+01
- E(PUHF)= -0.30494116149D+03 E(PMP2)= -0.30580615726D+03
- ANorm= 0.1133860573D+01
- E2 = -0.8677506641D+00 EUMP2 = -0.30577734185869D+03
- Petite list used in FoFDir.
- MinBra= 0 MaxBra= 2 Meth= 1.
- IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1.
-
- **********************************************************************
-
- Population analysis using the SCF density.
-
- **********************************************************************
-
- Alpha occ. eigenvalues -- -20.58935 -11.28137 -11.24903 -11.24104 -11.23291
- Alpha occ. eigenvalues -- -11.22987 -11.22764 -1.39017 -1.17077 -1.03413
- Alpha occ. eigenvalues -- -1.01347 -0.84846 -0.81762 -0.73014 -0.67484
- Alpha occ. eigenvalues -- -0.63979 -0.61088 -0.59896 -0.57493 -0.56101
- Alpha occ. eigenvalues -- -0.50280 -0.49533 -0.41524 -0.36560 -0.34987
- Alpha virt. eigenvalues -- 0.15728 0.18162 0.21814 0.24926 0.28960
- Alpha virt. eigenvalues -- 0.31470 0.33940 0.37853 0.42824 0.47329
- Alpha virt. eigenvalues -- 0.49548 0.53807 0.54604 0.65980 0.69174
- Alpha virt. eigenvalues -- 0.71669 0.73743 0.79738 0.80274 0.80813
- Alpha virt. eigenvalues -- 0.81485 0.83945 0.84732 0.88026 0.88915
- Alpha virt. eigenvalues -- 0.91053 0.92446 0.93308 1.00720 1.02065
- Alpha virt. eigenvalues -- 1.09242 1.10928 1.13537 1.16474 1.17184
- Alpha virt. eigenvalues -- 1.18505 1.23319 1.23950 1.25298 1.30076
- Alpha virt. eigenvalues -- 1.36126 1.41207 1.43510 1.47493 1.51560
- Alpha virt. eigenvalues -- 1.54078 1.58653 1.68536 1.73583 1.74822
- Alpha virt. eigenvalues -- 1.76396 1.79951 1.88579 1.97110 2.04243
- Alpha virt. eigenvalues -- 2.09054 2.11290 2.11968 2.22016 2.24676
- Alpha virt. eigenvalues -- 2.28802 2.30636 2.42777 2.47497 2.48275
- Alpha virt. eigenvalues -- 2.49470 2.55620 2.59737 2.65599 2.68594
- Alpha virt. eigenvalues -- 2.73251 2.81529 2.85078 2.90907 2.97079
- Alpha virt. eigenvalues -- 3.03588 3.07219 3.13087 3.14764 3.20801
- Alpha virt. eigenvalues -- 3.29317 3.50951 3.81906 4.34694 4.51584
- Alpha virt. eigenvalues -- 4.54348 4.59081 4.75461 4.82758 5.14683
- Beta occ. eigenvalues -- -20.59157 -11.29314 -11.24198 -11.23958 -11.22800
- Beta occ. eigenvalues -- -11.21982 -11.21170 -1.39757 -1.15324 -1.02836
- Beta occ. eigenvalues -- -0.98792 -0.84699 -0.78969 -0.72785 -0.66047
- Beta occ. eigenvalues -- -0.61628 -0.60384 -0.59574 -0.58493 -0.55292
- Beta occ. eigenvalues -- -0.49640 -0.49303 -0.36531 -0.32059
- Beta virt. eigenvalues -- 0.13209 0.15107 0.19337 0.22155 0.25467
- Beta virt. eigenvalues -- 0.28984 0.31731 0.34210 0.38661 0.43352
- Beta virt. eigenvalues -- 0.47258 0.51816 0.54330 0.55941 0.69902
- Beta virt. eigenvalues -- 0.70935 0.72362 0.74355 0.81076 0.81278
- Beta virt. eigenvalues -- 0.81897 0.82388 0.84175 0.86263 0.89688
- Beta virt. eigenvalues -- 0.91011 0.92929 0.93634 0.94632 1.01339
- Beta virt. eigenvalues -- 1.02609 1.09369 1.11349 1.14759 1.16636
- Beta virt. eigenvalues -- 1.17332 1.18936 1.22832 1.24293 1.25921
- Beta virt. eigenvalues -- 1.31210 1.36708 1.42193 1.44087 1.48291
- Beta virt. eigenvalues -- 1.51853 1.54305 1.59226 1.67962 1.73045
- Beta virt. eigenvalues -- 1.75326 1.77398 1.85192 1.88784 2.00592
- Beta virt. eigenvalues -- 2.04259 2.09900 2.11840 2.13435 2.23671
- Beta virt. eigenvalues -- 2.25848 2.30169 2.31590 2.43736 2.47608
- Beta virt. eigenvalues -- 2.48390 2.49811 2.56579 2.61343 2.65758
- Beta virt. eigenvalues -- 2.69743 2.73971 2.82320 2.84430 2.91417
- Beta virt. eigenvalues -- 2.97728 3.04165 3.07783 3.13632 3.15470
- Beta virt. eigenvalues -- 3.22706 3.29421 3.51586 3.82694 4.34490
- Beta virt. eigenvalues -- 4.52927 4.54548 4.60710 4.75536 4.83476
- Beta virt. eigenvalues -- 5.15089
- Condensed to atoms (all electrons):
- Total atomic charges:
- 1
- 1 C 0.397308
- 2 C -0.221389
- 3 C -0.259624
- 4 O -0.764803
- 5 C -0.222851
- 6 C -0.219832
- 7 H 0.450614
- 8 H 0.219473
- 9 H 0.191856
- 10 C 0.012644
- 11 H 0.207980
- 12 H 0.208625
- Sum of Mulliken charges= 0.00000
- Atomic charges with hydrogens summed into heavy atoms:
- 1
- 1 C 0.397308
- 2 C -0.001916
- 3 C -0.067768
- 4 O -0.314189
- 5 C -0.014871
- 6 C -0.011207
- 7 H 0.000000
- 8 H 0.000000
- 9 H 0.000000
- 10 C 0.012644
- 11 H 0.000000
- 12 H 0.000000
- Sum of Mulliken charges= 0.00000
- Atomic-Atomic Spin Densities.
- 1 2 3 4 5 6
- 1 C -0.613559 -0.018308 -0.028985 0.067001 0.013944 0.015022
- 2 C -0.018308 0.702537 -0.010302 -0.003641 0.021330 0.001384
- 3 C -0.028985 -0.010302 0.712832 -0.003146 0.001255 0.019433
- 4 O 0.067001 -0.003641 -0.003146 -0.071415 -0.000352 -0.000308
- 5 C 0.013944 0.021330 0.001255 -0.000352 -0.732587 0.018221
- 6 C 0.015022 0.001384 0.019433 -0.000308 0.018221 -0.748723
- 7 H 0.000964 0.000379 -0.000295 0.000193 -0.000004 -0.000015
- 8 H -0.001537 -0.008881 0.000346 -0.000133 0.000237 -0.000206
- 9 H -0.002033 0.000265 -0.008530 -0.000237 -0.000224 0.000120
- 10 C -0.012481 -0.025237 -0.026351 -0.000097 -0.038936 -0.032105
- 11 H -0.000444 -0.005325 0.000093 -0.000002 0.014611 -0.000590
- 12 H -0.000492 0.000093 -0.006268 -0.000001 -0.000545 0.015329
- 7 8 9 10 11 12
- 1 C 0.000964 -0.001537 -0.002033 -0.012481 -0.000444 -0.000492
- 2 C 0.000379 -0.008881 0.000265 -0.025237 -0.005325 0.000093
- 3 C -0.000295 0.000346 -0.008530 -0.026351 0.000093 -0.006268
- 4 O 0.000193 -0.000133 -0.000237 -0.000097 -0.000002 -0.000001
- 5 C -0.000004 0.000237 -0.000224 -0.038936 0.014611 -0.000545
- 6 C -0.000015 -0.000206 0.000120 -0.032105 -0.000590 0.015329
- 7 H 0.000636 0.000023 -0.000023 0.000037 0.000000 0.000001
- 8 H 0.000023 -0.026060 0.000034 0.002218 0.000969 0.000003
- 9 H -0.000023 0.000034 -0.026056 0.002424 0.000003 0.001067
- 10 C 0.000037 0.002218 0.002424 1.795696 -0.005348 -0.005263
- 11 H 0.000000 0.000969 0.000003 -0.005348 0.051976 0.000003
- 12 H 0.000001 0.000003 0.001067 -0.005263 0.000003 0.054001
- Total atomic spin densities:
- 1
- 1 C -0.580907
- 2 C 0.654293
- 3 C 0.650082
- 4 O -0.012138
- 5 C -0.703049
- 6 C -0.712436
- 7 H 0.001898
- 8 H -0.032987
- 9 H -0.033190
- 10 C 1.654558
- 11 H 0.055947
- 12 H 0.057928
- Sum of Mulliken spin densities= 1.00000
- Isotropic Fermi Contact Couplings
- Atom a.u. MegaHertz Gauss 10(-4) cm-1
- 1 C(13) -0.11341 -127.49784 -45.49441 -42.52870
- 2 C(13) 0.14357 161.40067 57.59179 53.83747
- 3 C(13) 0.14717 165.44976 59.03660 55.18810
- 4 O(17) -0.02012 12.19490 4.35144 4.06778
- 5 C(13) -0.11168 -125.55249 -44.80026 -41.87980
- 6 C(13) -0.11210 -126.01597 -44.96564 -42.03440
- 7 H 0.00069 3.09781 1.10537 1.03332
- 8 H -0.01111 -49.67250 -17.72439 -16.56896
- 9 H -0.01091 -48.78279 -17.40692 -16.27219
- 10 C(13) 0.50982 573.12911 204.50677 191.17529
- 11 H 0.02251 100.62536 35.90564 33.56501
- 12 H 0.02338 104.48586 37.28316 34.85273
- Electronic spatial extent (au): <R**2>= 618.7414
- Charge= 0.0000 electrons
- Dipole moment (Debye):
- X= 0.1993 Y= 1.4541 Z= 0.2207 Tot= 1.4842
- PrsmSu: requested number of processors reduced to: 5 ShMem 1 Linda.
-
- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
- Internal Forces: Max 0.007067160 RMS 0.002408261
- Step number 1 out of a maximum of 61
- All quantities printed in internal units (Hartrees-Bohrs-Radians)
- Second derivative matrix not updated -- first step.
- Eigenvalues --- 0.02070 0.02386 0.02406 0.02411 0.02455
- Eigenvalues --- 0.02485 0.02497 0.02557 0.02626 0.15905
- Eigenvalues --- 0.15941 0.15970 0.15987 0.16000 0.21989
- Eigenvalues --- 0.22786 0.23791 0.24803 0.34909 0.35155
- Eigenvalues --- 0.35268 0.35272 0.45173 0.46394 0.49591
- Eigenvalues --- 0.50705 0.50755 0.51426 0.51715 0.53817
- Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
- Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
- Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
- Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
- Eigenvalues --- 1000.00000
- Linear search not attempted -- first point.
- Maximum step size ( 0.300) exceeded in Quadratic search.
- -- Step size scaled by 0.620
- Iteration 1 RMS(Cart)= 0.03338574 RMS(Int)= 0.00131423
- Iteration 2 RMS(Cart)= 0.00134441 RMS(Int)= 0.00067474
- Iteration 3 RMS(Cart)= 0.00000094 RMS(Int)= 0.00067474
- Variable Old X -DE/DX Delta X Delta X Delta X New X
- (Linear) (Quad) (Total)
- R1 2.60571 -0.00054 0.00000 -0.00057 -0.00066 2.60505
- R2 2.59331 -0.00044 0.00000 -0.00081 -0.00062 2.59268
- R3 2.59161 -0.00105 0.00000 -0.00126 -0.00126 2.59034
- R4 2.58441 -0.00140 0.00000 -0.00129 -0.00158 2.58283
- R5 2.05424 -0.00071 0.00000 -0.00123 -0.00123 2.05301
- R6 2.60863 -0.00311 0.00000 -0.00425 -0.00396 2.60467
- R7 2.05823 -0.00006 0.00000 -0.00011 -0.00011 2.05813
- R8 1.84873 -0.00453 0.00000 -0.00536 -0.00536 1.84337
- R9 2.57917 -0.00307 0.00000 -0.00335 -0.00353 2.57565
- R10 2.05235 -0.00002 0.00000 -0.00003 -0.00003 2.05233
- R11 2.55365 0.00052 0.00000 0.00050 0.00059 2.55424
- R12 2.05241 -0.00008 0.00000 -0.00014 -0.00014 2.05227
- A1 2.10192 -0.00037 0.00000 0.00331 0.00151 2.10343
- A2 2.03185 0.00051 0.00000 0.00389 0.00273 2.03458
- A3 2.14224 0.00042 0.00000 0.00366 0.00250 2.14475
- A4 2.08976 0.00045 0.00000 0.00408 0.00300 2.09276
- A5 2.07247 -0.00014 0.00000 -0.00119 -0.00089 2.07158
- A6 2.12009 -0.00024 0.00000 -0.00160 -0.00130 2.11879
- A7 2.09215 0.00027 0.00000 0.00181 0.00102 2.09317
- A8 2.09631 -0.00009 0.00000 0.00138 0.00066 2.09697
- A9 2.09170 0.00009 0.00000 0.00201 0.00129 2.09298
- A10 1.88470 0.00184 0.00000 0.00680 0.00680 1.89150
- A11 2.05375 0.00028 0.00000 0.00628 0.00346 2.05721
- A12 2.09929 0.00021 0.00000 0.00321 0.00189 2.10118
- A13 2.12283 0.00018 0.00000 0.00314 0.00182 2.12465
- A14 2.05395 0.00005 0.00000 0.00160 0.00071 2.05466
- A15 2.09735 0.00012 0.00000 0.00178 0.00108 2.09843
- A16 2.12897 0.00011 0.00000 0.00178 0.00109 2.13006
- A17 2.16171 0.00041 0.00000 0.00351 0.00260 2.16431
- D1 -0.09266 0.00400 0.00000 0.07655 0.07658 -0.01608
- D2 3.09278 0.00225 0.00000 0.04348 0.04351 3.13629
- D3 -3.10931 -0.00083 0.00000 -0.01778 -0.01776 -3.12708
- D4 0.07613 -0.00258 0.00000 -0.05084 -0.05083 0.02530
- D5 -0.03736 0.00174 0.00000 0.03223 0.03223 -0.00513
- D6 -3.09532 -0.00200 0.00000 -0.03961 -0.03959 -3.13491
- D7 2.97116 0.00689 0.00000 0.13271 0.13272 3.10388
- D8 -0.08680 0.00315 0.00000 0.06087 0.06090 -0.02590
- D9 -3.09078 0.00177 0.00000 0.03366 0.03367 -3.05711
- D10 0.17890 -0.00312 0.00000 -0.06302 -0.06303 0.11587
- D11 0.17311 -0.00707 0.00000 -0.13309 -0.13308 0.04003
- D12 -3.09608 -0.00117 0.00000 -0.02332 -0.02327 -3.11935
- D13 -3.01356 -0.00527 0.00000 -0.09908 -0.09908 -3.11264
- D14 0.00044 0.00062 0.00000 0.01069 0.01073 0.01116
- D15 0.07984 -0.00413 0.00000 -0.07872 -0.07871 0.00113
- D16 3.14109 -0.00038 0.00000 -0.00751 -0.00749 3.13360
- D17 3.13802 -0.00040 0.00000 -0.00711 -0.00709 3.13093
- D18 -0.08392 0.00335 0.00000 0.06410 0.06414 -0.01978
- D19 -0.13346 0.00474 0.00000 0.08735 0.08745 -0.04601
- D20 3.13755 -0.00124 0.00000 -0.02399 -0.02393 3.11362
- D21 0.00645 0.00088 0.00000 0.01873 0.01880 0.02525
- D22 -3.05325 -0.00295 0.00000 -0.05386 -0.05380 -3.10705
- Item Value Threshold Converged?
- Maximum Force 0.007067 0.000450 NO
- RMS Force 0.002408 0.000300 NO
- Maximum Displacement 0.088547 0.001800 NO
- RMS Displacement 0.033341 0.001200 NO
- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
-
- Distance matrix (angstroms):
- 1 2 3 4 5
- 1 C 0.000000
- 2 C 1.378533 0.000000
- 3 C 1.371990 2.388215 0.000000
- 4 O 1.370750 2.338778 2.409052 0.000000
- 5 C 2.376391 1.366773 2.756758 3.599601 0.000000
- 6 C 2.381009 2.759740 1.378330 3.655420 2.396935
- 7 H 1.916641 3.149326 2.436671 0.975470 4.288823
- 8 H 2.125726 1.086407 3.361764 2.528235 2.143716
- 9 H 2.137621 3.375393 1.089113 2.671573 3.845859
- 10 C 2.691671 2.338247 2.336683 4.060623 1.362973
- 11 H 3.364840 2.132920 3.842722 4.470690 1.086044
- 12 H 3.366878 3.845719 2.141627 4.545225 3.382275
- 6 7 8 9 10
- 6 C 0.000000
- 7 H 3.805457 0.000000
- 8 H 3.845793 3.478924 0.000000
- 9 H 2.140899 2.275412 4.256033 0.000000
- 10 C 1.351645 4.496797 3.339129 3.329510 0.000000
- 11 H 3.378565 5.244841 2.482198 4.931821 2.143437
- 12 H 1.086014 4.524544 4.931773 2.468434 2.136350
- 11 12
- 11 H 0.000000
- 12 H 4.275384 0.000000
- Framework group C1[X(C6H5O)]
- Deg. of freedom 30
- Standard orientation:
- ---------------------------------------------------------------------
- Center Atomic Atomic Coordinates (Angstroms)
- Number Number Type X Y Z
- ---------------------------------------------------------------------
- 1 6 0 0.852189 -0.018374 0.009683
- 2 6 0 0.147688 -1.203259 0.000832
- 3 6 0 0.192341 1.184521 0.009898
- 4 8 0 2.219043 -0.117458 -0.019468
- 5 6 0 -1.218904 -1.183623 0.011239
- 6 6 0 -1.185615 1.213027 -0.004911
- 7 1 0 2.594257 0.778653 0.068510
- 8 1 0 0.700278 -2.138619 -0.004135
- 9 1 0 0.754997 2.117036 0.010618
- 10 6 0 -1.838909 0.029818 -0.017933
- 11 1 0 -1.781608 -2.112418 0.025218
- 12 1 0 -1.713009 2.162355 0.002685
- ---------------------------------------------------------------------
- Rotational constants (GHZ): 5.7545612 2.8466617 1.9048075
- 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
- 115 basis functions 216 primitive gaussians
- 25 alpha electrons 24 beta electrons
- nuclear repulsion energy 264.5067752924 Hartrees.
- Initial guess read from the read-write file:
- <S**2> of initial guess= 1.2704
- Integral accuracy reduced to 1.0D-05 until final iterations.
- Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
- SCF Done: E(UHF) = -304.911990879 A.U. after 16 cycles
- Convg = 0.7129D-08 -V/T = 2.0003
- S**2 = 1.2531
- Annihilation of the first spin contaminant:
- S**2 before annihilation 1.2531, after 0.9649
- NROrb= 108 NOA= 18 NOB= 17 NVA= 90 NVB= 91
- Estimated scratch disk usage= 52988013 words.
- Actual scratch disk usage= 52319396 words.
- Actual scratch disk usage= 52319396 words.
- (S**2,0)= 0.12531D+01 (S**2,1)= 0.11415D+01
- E(PUHF)= -0.30494250701D+03 E(PMP2)= -0.30580802929D+03
- ANorm= 0.1133944569D+01
- E2 = -0.8682376891D+00 EUMP2 = -0.30578022856830D+03
- Petite list used in FoFDir.
- MinBra= 0 MaxBra= 2 Meth= 1.
- IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1.
- PrsmSu: requested number of processors reduced to: 5 ShMem 1 Linda.
-
- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
- Internal Forces: Max 0.002087897 RMS 0.000713435
- Step number 2 out of a maximum of 61
- All quantities printed in internal units (Hartrees-Bohrs-Radians)
- Trust test= 2.56D+00 RLast= 3.00D-01 DXMaxT set to 4.24D-01
- Eigenvalues --- 0.02051 0.02364 0.02394 0.02410 0.02449
- Eigenvalues --- 0.02477 0.02500 0.02576 0.04279 0.15994
- Eigenvalues --- 0.15998 0.15999 0.15999 0.16006 0.21997
- Eigenvalues --- 0.22874 0.23870 0.24989 0.34909 0.35153
- Eigenvalues --- 0.35268 0.35272 0.45227 0.46413 0.49517
- Eigenvalues --- 0.50625 0.50784 0.51342 0.51612 0.53881
- Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
- Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
- Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
- Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
- Eigenvalues --- 1000.00000
- Quartic linear search produced a step of 0.27572.
- Iteration 1 RMS(Cart)= 0.01183403 RMS(Int)= 0.00032550
- Iteration 2 RMS(Cart)= 0.00023308 RMS(Int)= 0.00023786
- Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00023786
- Variable Old X -DE/DX Delta X Delta X Delta X New X
- (Linear) (Quad) (Total)
- R1 2.60505 -0.00052 -0.00018 -0.00100 -0.00120 2.60385
- R2 2.59268 -0.00050 -0.00017 -0.00099 -0.00104 2.59164
- R3 2.59034 -0.00171 -0.00035 -0.00378 -0.00413 2.58622
- R4 2.58283 -0.00079 -0.00044 -0.00125 -0.00182 2.58101
- R5 2.05301 -0.00022 -0.00034 -0.00029 -0.00063 2.05238
- R6 2.60467 -0.00105 -0.00109 -0.00115 -0.00211 2.60255
- R7 2.05813 -0.00002 -0.00003 -0.00002 -0.00005 2.05808
- R8 1.84337 -0.00209 -0.00148 -0.00294 -0.00441 1.83896
- R9 2.57565 -0.00144 -0.00097 -0.00208 -0.00317 2.57248
- R10 2.05233 -0.00006 -0.00001 -0.00022 -0.00023 2.05210
- R11 2.55424 -0.00082 0.00016 -0.00219 -0.00202 2.55221
- R12 2.05227 -0.00001 -0.00004 0.00001 -0.00003 2.05224
- A1 2.10343 -0.00018 0.00042 -0.00003 -0.00025 2.10318
- A2 2.03458 0.00030 0.00075 0.00104 0.00136 2.03594
- A3 2.14475 -0.00010 0.00069 -0.00095 -0.00069 2.14406
- A4 2.09276 -0.00010 0.00083 -0.00077 -0.00037 2.09239
- A5 2.07158 -0.00001 -0.00025 -0.00025 -0.00036 2.07122
- A6 2.11879 0.00012 -0.00036 0.00100 0.00078 2.11957
- A7 2.09317 -0.00005 0.00028 -0.00033 -0.00027 2.09290
- A8 2.09697 0.00003 0.00018 0.00027 0.00020 2.09717
- A9 2.09298 0.00003 0.00035 0.00001 0.00012 2.09311
- A10 1.89150 0.00045 0.00187 0.00068 0.00256 1.89406
- A11 2.05721 0.00025 0.00095 0.00140 0.00133 2.05854
- A12 2.10118 -0.00012 0.00052 -0.00084 -0.00062 2.10056
- A13 2.12465 -0.00012 0.00050 -0.00076 -0.00056 2.12409
- A14 2.05466 0.00015 0.00020 0.00085 0.00073 2.05539
- A15 2.09843 0.00000 0.00030 0.00010 0.00022 2.09866
- A16 2.13006 -0.00015 0.00030 -0.00104 -0.00092 2.12914
- A17 2.16431 -0.00001 0.00072 -0.00056 -0.00035 2.16396
- D1 -0.01608 0.00069 0.02111 -0.00513 0.01598 -0.00010
- D2 3.13629 0.00039 0.01200 -0.00284 0.00916 3.14545
- D3 -3.12708 -0.00029 -0.00490 -0.00706 -0.01197 -3.13905
- D4 0.02530 -0.00060 -0.01402 -0.00476 -0.01879 0.00651
- D5 -0.00513 0.00033 0.00889 -0.00155 0.00733 0.00221
- D6 -3.13491 -0.00032 -0.01092 0.00302 -0.00788 -3.14279
- D7 3.10388 0.00138 0.03659 0.00054 0.03711 3.14099
- D8 -0.02590 0.00073 0.01679 0.00511 0.02189 -0.00401
- D9 -3.05711 -0.00016 0.00928 -0.03116 -0.02187 -3.07898
- D10 0.11587 -0.00116 -0.01738 -0.03316 -0.05054 0.06532
- D11 0.04003 -0.00150 -0.03669 -0.00458 -0.04128 -0.00125
- D12 -3.11935 -0.00057 -0.00642 -0.01706 -0.02347 -3.14281
- D13 -3.11264 -0.00119 -0.02732 -0.00695 -0.03428 -3.14692
- D14 0.01116 -0.00026 0.00296 -0.01942 -0.01646 -0.00530
- D15 0.00113 -0.00046 -0.02170 0.01772 -0.00398 -0.00285
- D16 3.13360 0.00006 -0.00206 0.00652 0.00447 3.13808
- D17 3.13093 0.00018 -0.00195 0.01316 0.01120 3.14214
- D18 -0.01978 0.00070 0.01768 0.00197 0.01966 -0.00012
- D19 -0.04601 0.00140 0.02411 0.02242 0.04656 0.00055
- D20 3.11362 0.00046 -0.00660 0.03507 0.02848 3.14211
- D21 0.02525 -0.00042 0.00518 -0.02895 -0.02374 0.00151
- D22 -3.10705 -0.00095 -0.01483 -0.01754 -0.03236 -3.13940
- Item Value Threshold Converged?
- Maximum Force 0.002088 0.000450 NO
- RMS Force 0.000713 0.000300 NO
- Maximum Displacement 0.041425 0.001800 NO
- RMS Displacement 0.011832 0.001200 NO
- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
-
- Distance matrix (angstroms):
- 1 2 3 4 5
- 1 C 0.000000
- 2 C 1.377898 0.000000
- 3 C 1.371437 2.387015 0.000000
- 4 O 1.368567 2.337365 2.406201 0.000000
- 5 C 2.374755 1.365812 2.754565 3.596745 0.000000
- 6 C 2.379375 2.757680 1.377213 3.651722 2.394289
- 7 H 1.914703 3.147498 2.433312 0.973134 4.285489
- 8 H 2.124663 1.086073 3.360187 2.527363 2.143027
- 9 H 2.137229 3.374314 1.089089 2.669009 3.843643
- 10 C 2.690329 2.336923 2.335326 4.057596 1.361298
- 11 H 3.363056 2.131582 3.840468 4.467900 1.085924
- 12 H 3.365442 3.843674 2.140746 4.541634 3.379502
- 6 7 8 9 10
- 6 C 0.000000
- 7 H 3.800844 0.000000
- 8 H 3.843405 3.477547 0.000000
- 9 H 2.139952 2.271931 4.254590 0.000000
- 10 C 1.350574 4.492630 3.337624 3.328081 0.000000
- 11 H 3.375855 5.241885 2.481124 4.929553 2.141494
- 12 H 1.086000 4.520055 4.929390 2.467555 2.134836
- 11 12
- 11 H 0.000000
- 12 H 4.272426 0.000000
- Framework group C1[X(C6H5O)]
- Deg. of freedom 30
- Standard orientation:
- ---------------------------------------------------------------------
- Center Atomic Atomic Coordinates (Angstroms)
- Number Number Type X Y Z
- ---------------------------------------------------------------------
- 1 6 0 0.852037 -0.019236 -0.001681
- 2 6 0 0.146920 -1.203048 0.000267
- 3 6 0 0.193083 1.183518 -0.003069
- 4 8 0 2.217047 -0.117776 -0.005365
- 5 6 0 -1.218725 -1.181732 0.000946
- 6 6 0 -1.183825 1.212302 0.000116
- 7 1 0 2.591835 0.778500 0.051327
- 8 1 0 0.698930 -2.138365 0.005009
- 9 1 0 0.756023 2.115834 -0.003480
- 10 6 0 -1.837828 0.030639 0.001153
- 11 1 0 -1.782030 -2.110128 0.001334
- 12 1 0 -1.711098 2.161710 0.002337
- ---------------------------------------------------------------------
- Rotational constants (GHZ): 5.7639186 2.8511857 1.9076263
- 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
- 115 basis functions 216 primitive gaussians
- 25 alpha electrons 24 beta electrons
- nuclear repulsion energy 264.7158903664 Hartrees.
- Initial guess read from the read-write file:
- <S**2> of initial guess= 1.2525
- Integral accuracy reduced to 1.0D-05 until final iterations.
- Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
- SCF Done: E(UHF) = -304.912035654 A.U. after 14 cycles
- Convg = 0.9693D-08 -V/T = 2.0002
- S**2 = 1.2458
- Annihilation of the first spin contaminant:
- S**2 before annihilation 1.2458, after 0.9581
- NROrb= 108 NOA= 18 NOB= 17 NVA= 90 NVB= 91
- Estimated scratch disk usage= 53009403 words.
- Actual scratch disk usage= 52340705 words.
- Actual scratch disk usage= 52340705 words.
- (S**2,0)= 0.12458D+01 (S**2,1)= 0.11354D+01
- E(PUHF)= -0.30494213536D+03 E(PMP2)= -0.30580786633D+03
- ANorm= 0.1133927345D+01
- E2 = -0.8684286165D+00 EUMP2 = -0.30578046427066D+03
- Petite list used in FoFDir.
- MinBra= 0 MaxBra= 2 Meth= 1.
- IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1.
- PrsmSu: requested number of processors reduced to: 5 ShMem 1 Linda.
-
- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
- Internal Forces: Max 0.000494583 RMS 0.000153239
- Step number 3 out of a maximum of 61
- All quantities printed in internal units (Hartrees-Bohrs-Radians)
- Trust test= 1.03D+00 RLast= 1.21D-01 DXMaxT set to 4.24D-01
- Eigenvalues --- 0.01705 0.02373 0.02396 0.02409 0.02446
- Eigenvalues --- 0.02473 0.02551 0.02691 0.04567 0.15966
- Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.22000
- Eigenvalues --- 0.22885 0.23871 0.25002 0.34909 0.35156
- Eigenvalues --- 0.35269 0.35276 0.45219 0.46396 0.49539
- Eigenvalues --- 0.50549 0.50868 0.51566 0.51843 0.54044
- Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
- Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
- Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
- Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
- Eigenvalues --- 1000.00000
- Quartic linear search produced a step of 0.04624.
- Iteration 1 RMS(Cart)= 0.00494507 RMS(Int)= 0.00006776
- Iteration 2 RMS(Cart)= 0.00006513 RMS(Int)= 0.00000342
- Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000342
- Variable Old X -DE/DX Delta X Delta X Delta X New X
- (Linear) (Quad) (Total)
- R1 2.60385 0.00024 -0.00006 0.00051 0.00046 2.60431
- R2 2.59164 0.00044 -0.00005 0.00090 0.00086 2.59250
- R3 2.58622 -0.00028 -0.00019 -0.00059 -0.00078 2.58543
- R4 2.58101 0.00030 -0.00008 0.00059 0.00051 2.58152
- R5 2.05238 0.00002 -0.00003 0.00006 0.00003 2.05241
- R6 2.60255 0.00003 -0.00010 0.00002 -0.00007 2.60248
- R7 2.05808 0.00002 0.00000 0.00006 0.00006 2.05814
- R8 1.83896 0.00006 -0.00020 0.00006 -0.00014 1.83882
- R9 2.57248 0.00024 -0.00015 0.00045 0.00030 2.57278
- R10 2.05210 0.00008 -0.00001 0.00024 0.00023 2.05233
- R11 2.55221 0.00032 -0.00009 0.00060 0.00050 2.55272
- R12 2.05224 0.00005 0.00000 0.00015 0.00015 2.05239
- A1 2.10318 -0.00011 -0.00001 -0.00049 -0.00051 2.10267
- A2 2.03594 0.00006 0.00006 0.00025 0.00030 2.03624
- A3 2.14406 0.00006 -0.00003 0.00024 0.00021 2.14427
- A4 2.09239 0.00001 -0.00002 0.00008 0.00005 2.09244
- A5 2.07122 -0.00001 -0.00002 -0.00005 -0.00006 2.07116
- A6 2.11957 0.00000 0.00004 -0.00002 0.00002 2.11958
- A7 2.09290 0.00011 -0.00001 0.00047 0.00046 2.09336
- A8 2.09717 -0.00007 0.00001 -0.00033 -0.00033 2.09685
- A9 2.09311 -0.00004 0.00001 -0.00013 -0.00013 2.09298
- A10 1.89406 0.00018 0.00012 0.00126 0.00138 1.89544
- A11 2.05854 0.00003 0.00006 0.00017 0.00022 2.05875
- A12 2.10056 -0.00005 -0.00003 -0.00030 -0.00033 2.10023
- A13 2.12409 0.00002 -0.00003 0.00013 0.00011 2.12420
- A14 2.05539 -0.00001 0.00003 -0.00009 -0.00006 2.05533
- A15 2.09866 -0.00001 0.00001 -0.00002 -0.00002 2.09864
- A16 2.12914 0.00001 -0.00004 0.00012 0.00007 2.12921
- A17 2.16396 -0.00003 -0.00002 -0.00014 -0.00017 2.16380
- D1 -0.00010 0.00000 0.00074 0.00095 0.00169 0.00158
- D2 -3.13773 -0.00008 0.00042 -0.00283 -0.00241 -3.14014
- D3 -3.13905 0.00006 -0.00055 0.00235 0.00180 -3.13726
- D4 0.00651 -0.00002 -0.00087 -0.00143 -0.00230 0.00420
- D5 0.00221 -0.00001 0.00034 0.00004 0.00038 0.00259
- D6 3.14040 0.00010 -0.00036 0.00398 0.00362 3.14401
- D7 3.14099 -0.00007 0.00172 -0.00145 0.00026 3.14125
- D8 -0.00401 0.00004 0.00101 0.00249 0.00350 -0.00051
- D9 -3.07898 -0.00049 -0.00101 -0.02413 -0.02514 -3.10412
- D10 0.06532 -0.00043 -0.00234 -0.02269 -0.02503 0.04030
- D11 -0.00125 0.00001 -0.00191 -0.00111 -0.00301 -0.00427
- D12 3.14037 0.00004 -0.00109 0.00147 0.00038 3.14075
- D13 3.13626 0.00009 -0.00159 0.00278 0.00120 3.13746
- D14 -0.00530 0.00013 -0.00076 0.00536 0.00460 -0.00070
- D15 -0.00285 0.00000 -0.00018 -0.00082 -0.00101 -0.00385
- D16 3.13808 0.00010 0.00021 0.00406 0.00427 3.14234
- D17 -3.14105 -0.00011 0.00052 -0.00475 -0.00424 -3.14528
- D18 -0.00012 -0.00001 0.00091 0.00013 0.00103 0.00091
- D19 0.00055 -0.00002 0.00215 0.00030 0.00246 0.00300
- D20 -3.14108 -0.00005 0.00132 -0.00231 -0.00099 -3.14207
- D21 0.00151 0.00001 -0.00110 0.00066 -0.00044 0.00107
- D22 -3.13940 -0.00009 -0.00150 -0.00431 -0.00581 -3.14521
- Item Value Threshold Converged?
- Maximum Force 0.000495 0.000450 NO
- RMS Force 0.000153 0.000300 YES
- Maximum Displacement 0.027324 0.001800 NO
- RMS Displacement 0.004945 0.001200 NO
- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
-
- Distance matrix (angstroms):
- 1 2 3 4 5
- 1 C 0.000000
- 2 C 1.378140 0.000000
- 3 C 1.371891 2.387270 0.000000
- 4 O 1.368153 2.337437 2.406370 0.000000
- 5 C 2.375232 1.366080 2.754630 3.596964 0.000000
- 6 C 2.380052 2.758181 1.377175 3.651940 2.394557
- 7 H 1.915194 3.148591 2.434113 0.973059 4.286796
- 8 H 2.124851 1.086087 3.360548 2.527665 2.143291
- 9 H 2.137466 3.374551 1.089121 2.669124 3.843737
- 10 C 2.691117 2.337439 2.335476 4.057978 1.361455
- 11 H 3.363506 2.131728 3.840658 4.468110 1.086048
- 12 H 3.366132 3.844254 2.140768 4.541850 3.379890
- 6 7 8 9 10
- 6 C 0.000000
- 7 H 3.801829 0.000000
- 8 H 3.843927 3.478778 0.000000
- 9 H 2.139865 2.272250 4.254957 0.000000
- 10 C 1.350840 4.494022 3.338109 3.328245 0.000000
- 11 H 3.376317 5.243240 2.481165 4.929772 2.141804
- 12 H 1.086079 4.520931 4.929995 2.467434 2.135183
- 11 12
- 11 H 0.000000
- 12 H 4.273057 0.000000
- Framework group C1[X(C6H5O)]
- Deg. of freedom 30
- Standard orientation:
- ---------------------------------------------------------------------
- Center Atomic Atomic Coordinates (Angstroms)
- Number Number Type X Y Z
- ---------------------------------------------------------------------
- 1 6 0 0.852486 -0.019355 -0.000352
- 2 6 0 0.147071 -1.203271 0.001120
- 3 6 0 0.192877 1.183558 -0.001877
- 4 8 0 2.217099 -0.117649 -0.003567
- 5 6 0 -1.218839 -1.181826 -0.000810
- 6 6 0 -1.183990 1.212477 0.001145
- 7 1 0 2.592963 0.779250 0.030239
- 8 1 0 0.699014 -2.138652 0.003690
- 9 1 0 0.755797 2.115917 -0.005318
- 10 6 0 -1.838167 0.030605 0.000962
- 11 1 0 -1.781988 -2.110461 -0.000456
- 12 1 0 -1.711202 2.162009 -0.000747
- ---------------------------------------------------------------------
- Rotational constants (GHZ): 5.7627182 2.8505532 1.9071831
- 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
- 115 basis functions 216 primitive gaussians
- 25 alpha electrons 24 beta electrons
- nuclear repulsion energy 264.6888626818 Hartrees.
- Initial guess read from the read-write file:
- <S**2> of initial guess= 1.2459
- Integral accuracy reduced to 1.0D-05 until final iterations.
- Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
- SCF Done: E(UHF) = -304.912126906 A.U. after 14 cycles
- Convg = 0.4520D-08 -V/T = 2.0002
- S**2 = 1.2469
- Annihilation of the first spin contaminant:
- S**2 before annihilation 1.2469, after 0.9591
- NROrb= 108 NOA= 18 NOB= 17 NVA= 90 NVB= 91
- Estimated scratch disk usage= 53009403 words.
- Actual scratch disk usage= 52340705 words.
- Actual scratch disk usage= 52340705 words.
- (S**2,0)= 0.12469D+01 (S**2,1)= 0.11364D+01
- E(PUHF)= -0.30494228941D+03 E(PMP2)= -0.30580794599D+03
- ANorm= 0.1133918233D+01
- E2 = -0.8683568942D+00 EUMP2 = -0.30578048379985D+03
- Petite list used in FoFDir.
- MinBra= 0 MaxBra= 2 Meth= 1.
- IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1.
- PrsmSu: requested number of processors reduced to: 5 ShMem 1 Linda.
-
- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
- Internal Forces: Max 0.000277990 RMS 0.000079819
- Step number 4 out of a maximum of 61
- All quantities printed in internal units (Hartrees-Bohrs-Radians)
- Trust test= 1.41D+00 RLast= 3.76D-02 DXMaxT set to 4.24D-01
- Eigenvalues --- 0.00732 0.02381 0.02405 0.02414 0.02455
- Eigenvalues --- 0.02529 0.02670 0.03213 0.04997 0.15995
- Eigenvalues --- 0.16000 0.16000 0.16003 0.16247 0.22008
- Eigenvalues --- 0.22903 0.23866 0.25007 0.34908 0.35155
- Eigenvalues --- 0.35270 0.35311 0.45234 0.46572 0.49518
- Eigenvalues --- 0.50366 0.50892 0.51727 0.52141 0.54063
- Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
- Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
- Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
- Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
- Eigenvalues --- 1000.00000
- Quartic linear search produced a step of 0.67060.
- Iteration 1 RMS(Cart)= 0.00625573 RMS(Int)= 0.00013233
- Iteration 2 RMS(Cart)= 0.00013551 RMS(Int)= 0.00000220
- Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000220
- Variable Old X -DE/DX Delta X Delta X Delta X New X
- (Linear) (Quad) (Total)
- R1 2.60431 -0.00003 0.00031 -0.00022 0.00008 2.60439
- R2 2.59250 0.00005 0.00057 0.00000 0.00057 2.59307
- R3 2.58543 -0.00017 -0.00053 -0.00059 -0.00111 2.58432
- R4 2.58152 0.00005 0.00034 -0.00002 0.00032 2.58184
- R5 2.05241 0.00001 0.00002 0.00001 0.00003 2.05244
- R6 2.60248 -0.00003 -0.00005 -0.00024 -0.00029 2.60220
- R7 2.05814 0.00001 0.00004 0.00003 0.00007 2.05821
- R8 1.83882 0.00012 -0.00009 0.00014 0.00005 1.83886
- R9 2.57278 0.00000 0.00020 -0.00021 -0.00001 2.57276
- R10 2.05233 -0.00001 0.00016 -0.00008 0.00008 2.05241
- R11 2.55272 0.00010 0.00034 0.00019 0.00053 2.55325
- R12 2.05239 -0.00001 0.00010 -0.00008 0.00002 2.05241
- A1 2.10267 -0.00001 -0.00034 -0.00007 -0.00042 2.10225
- A2 2.03624 -0.00001 0.00020 -0.00002 0.00018 2.03642
- A3 2.14427 0.00002 0.00014 0.00011 0.00024 2.14451
- A4 2.09244 0.00001 0.00004 0.00005 0.00009 2.09253
- A5 2.07116 0.00001 -0.00004 0.00009 0.00004 2.07120
- A6 2.11958 -0.00002 0.00001 -0.00014 -0.00013 2.11945
- A7 2.09336 0.00002 0.00031 0.00006 0.00037 2.09373
- A8 2.09685 -0.00002 -0.00022 -0.00018 -0.00040 2.09645
- A9 2.09298 0.00001 -0.00009 0.00011 0.00002 2.09300
- A10 1.89544 -0.00006 0.00092 -0.00056 0.00037 1.89580
- A11 2.05875 0.00001 0.00014 0.00010 0.00024 2.05899
- A12 2.10023 -0.00002 -0.00022 -0.00013 -0.00035 2.09988
- A13 2.12420 0.00001 0.00007 0.00005 0.00012 2.12431
- A14 2.05533 0.00000 -0.00004 0.00006 0.00001 2.05534
- A15 2.09864 0.00000 -0.00001 -0.00003 -0.00005 2.09859
- A16 2.12921 0.00000 0.00005 0.00001 0.00005 2.12926
- A17 2.16380 -0.00003 -0.00011 -0.00017 -0.00028 2.16352
- D1 0.00158 -0.00006 0.00113 -0.00123 -0.00010 0.00148
- D2 -3.14014 -0.00003 -0.00162 0.00013 -0.00148 -3.14162
- D3 -3.13726 -0.00008 0.00120 -0.00678 -0.00557 -3.14283
- D4 0.00420 -0.00005 -0.00154 -0.00541 -0.00696 -0.00275
- D5 0.00259 -0.00007 0.00025 -0.00358 -0.00332 -0.00074
- D6 -3.13917 -0.00003 0.00243 -0.00439 -0.00196 -3.14113
- D7 3.14125 -0.00005 0.00018 0.00232 0.00250 3.14375
- D8 -0.00051 -0.00001 0.00235 0.00151 0.00386 0.00335
- D9 -3.10412 -0.00026 -0.01686 -0.01619 -0.03305 -3.13717
- D10 0.04030 -0.00028 -0.01678 -0.02188 -0.03867 0.00163
- D11 -0.00427 0.00014 -0.00202 0.00390 0.00187 -0.00239
- D12 3.14075 0.00002 0.00026 -0.00014 0.00011 3.14086
- D13 3.13746 0.00011 0.00080 0.00249 0.00330 3.14076
- D14 -0.00070 -0.00001 0.00308 -0.00155 0.00153 0.00083
- D15 -0.00385 0.00012 -0.00067 0.00547 0.00480 0.00095
- D16 -3.14084 -0.00004 0.00286 -0.00338 -0.00052 -3.14136
- D17 3.13790 0.00008 -0.00284 0.00629 0.00344 3.14135
- D18 0.00091 -0.00008 0.00069 -0.00257 -0.00188 -0.00097
- D19 0.00300 -0.00009 0.00165 -0.00190 -0.00026 0.00275
- D20 3.14112 0.00003 -0.00066 0.00220 0.00153 3.14265
- D21 0.00107 -0.00004 -0.00029 -0.00279 -0.00309 -0.00201
- D22 3.13798 0.00013 -0.00389 0.00623 0.00233 3.14031
- Item Value Threshold Converged?
- Maximum Force 0.000278 0.000450 YES
- RMS Force 0.000080 0.000300 YES
- Maximum Displacement 0.034565 0.001800 NO
- RMS Displacement 0.006254 0.001200 NO
- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
-
- Distance matrix (angstroms):
- 1 2 3 4 5
- 1 C 0.000000
- 2 C 1.378184 0.000000
- 3 C 1.372194 2.387285 0.000000
- 4 O 1.367565 2.337106 2.406277 0.000000
- 5 C 2.375479 1.366251 2.754520 3.596744 0.000000
- 6 C 2.380440 2.758374 1.377023 3.651742 2.394622
- 7 H 1.914938 3.148730 2.433971 0.973084 4.286957
- 8 H 2.124930 1.086102 3.360701 2.527647 2.143379
- 9 H 2.137529 3.374509 1.089157 2.668960 3.843666
- 10 C 2.691697 2.337749 2.335591 4.057972 1.361449
- 11 H 3.363630 2.131706 3.840592 4.467760 1.086090
- 12 H 3.366472 3.844461 2.140611 4.541614 3.380019
- 6 7 8 9 10
- 6 C 0.000000
- 7 H 3.801681 0.000000
- 8 H 3.844142 3.479294 0.000000
- 9 H 2.139773 2.271654 4.255059 0.000000
- 10 C 1.351121 4.494290 3.338329 3.328438 0.000000
- 11 H 3.376542 5.243369 2.480913 4.929745 2.141902
- 12 H 1.086091 4.520601 4.930222 2.467280 2.135478
- 11 12
- 11 H 0.000000
- 12 H 4.273414 0.000000
- Framework group C1[X(C6H5O)]
- Deg. of freedom 30
- Standard orientation:
- ---------------------------------------------------------------------
- Center Atomic Atomic Coordinates (Angstroms)
- Number Number Type X Y Z
- ---------------------------------------------------------------------
- 1 6 0 0.852846 -0.019425 -0.001176
- 2 6 0 0.147279 -1.203302 -0.000145
- 3 6 0 0.192719 1.183551 -0.000657
- 4 8 0 2.216883 -0.117575 0.000616
- 5 6 0 -1.218804 -1.181822 -0.000352
- 6 6 0 -1.183999 1.212547 0.000025
- 7 1 0 2.592979 0.779885 0.003720
- 8 1 0 0.699085 -2.138784 -0.000622
- 9 1 0 0.755739 2.115897 -0.001910
- 10 6 0 -1.838388 0.030472 0.001287
- 11 1 0 -1.781669 -2.110678 -0.000227
- 12 1 0 -1.711107 2.162153 0.000223
- ---------------------------------------------------------------------
- Rotational constants (GHZ): 5.7624496 2.8505782 1.9071483
- 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
- 115 basis functions 216 primitive gaussians
- 25 alpha electrons 24 beta electrons
- nuclear repulsion energy 264.6868073322 Hartrees.
- Initial guess read from the read-write file:
- <S**2> of initial guess= 1.2470
- Integral accuracy reduced to 1.0D-05 until final iterations.
- Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
- SCF Done: E(UHF) = -304.912172162 A.U. after 14 cycles
- Convg = 0.6174D-08 -V/T = 2.0002
- S**2 = 1.2474
- Annihilation of the first spin contaminant:
- S**2 before annihilation 1.2474, after 0.9595
- NROrb= 108 NOA= 18 NOB= 17 NVA= 90 NVB= 91
- Estimated scratch disk usage= 53002273 words.
- Actual scratch disk usage= 52333597 words.
- Actual scratch disk usage= 52333597 words.
- (S**2,0)= 0.12474D+01 (S**2,1)= 0.11368D+01
- E(PUHF)= -0.30494235901D+03 E(PMP2)= -0.30580798074D+03
- ANorm= 0.1133911643D+01
- E2 = -0.8683229595D+00 EUMP2 = -0.30578049512175D+03
- Petite list used in FoFDir.
- MinBra= 0 MaxBra= 2 Meth= 1.
- IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1.
- PrsmSu: requested number of processors reduced to: 5 ShMem 1 Linda.
-
- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
- Internal Forces: Max 0.000189693 RMS 0.000058209
- Step number 5 out of a maximum of 61
- All quantities printed in internal units (Hartrees-Bohrs-Radians)
- Trust test= 1.01D+00 RLast= 5.27D-02 DXMaxT set to 4.24D-01
- Eigenvalues --- 0.00693 0.02396 0.02411 0.02454 0.02476
- Eigenvalues --- 0.02534 0.02674 0.03475 0.04177 0.15998
- Eigenvalues --- 0.16000 0.16002 0.16003 0.16212 0.22027
- Eigenvalues --- 0.22908 0.23904 0.25012 0.34909 0.35154
- Eigenvalues --- 0.35270 0.35327 0.45240 0.46601 0.49549
- Eigenvalues --- 0.50860 0.50914 0.51629 0.52515 0.54568
- Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
- Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
- Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
- Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
- Eigenvalues --- 1000.00000
- Quartic linear search produced a step of -0.00527.
- Iteration 1 RMS(Cart)= 0.00122347 RMS(Int)= 0.00000164
- Iteration 2 RMS(Cart)= 0.00000184 RMS(Int)= 0.00000038
- Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000038
- Variable Old X -DE/DX Delta X Delta X Delta X New X
- (Linear) (Quad) (Total)
- R1 2.60439 -0.00011 0.00000 -0.00023 -0.00023 2.60416
- R2 2.59307 -0.00014 0.00000 -0.00025 -0.00025 2.59282
- R3 2.58432 0.00019 0.00001 0.00032 0.00032 2.58465
- R4 2.58184 -0.00007 0.00000 -0.00012 -0.00012 2.58172
- R5 2.05244 0.00000 0.00000 0.00001 0.00000 2.05244
- R6 2.60220 0.00000 0.00000 -0.00002 -0.00002 2.60218
- R7 2.05821 0.00000 0.00000 -0.00001 -0.00001 2.05820
- R8 1.83886 0.00010 0.00000 0.00018 0.00018 1.83905
- R9 2.57276 -0.00008 0.00000 -0.00017 -0.00017 2.57260
- R10 2.05241 -0.00004 0.00000 -0.00010 -0.00010 2.05231
- R11 2.55325 -0.00011 0.00000 -0.00016 -0.00016 2.55309
- R12 2.05241 -0.00002 0.00000 -0.00007 -0.00007 2.05234
- A1 2.10225 0.00004 0.00000 0.00013 0.00013 2.10239
- A2 2.03642 0.00000 0.00000 0.00000 0.00000 2.03642
- A3 2.14451 -0.00004 0.00000 -0.00013 -0.00013 2.14437
- A4 2.09253 0.00000 0.00000 0.00001 0.00001 2.09254
- A5 2.07120 0.00001 0.00000 0.00007 0.00007 2.07127
- A6 2.11945 -0.00001 0.00000 -0.00008 -0.00008 2.11937
- A7 2.09373 -0.00004 0.00000 -0.00015 -0.00015 2.09359
- A8 2.09645 0.00002 0.00000 0.00008 0.00008 2.09653
- A9 2.09300 0.00002 0.00000 0.00007 0.00007 2.09307
- A10 1.89580 -0.00008 0.00000 -0.00046 -0.00046 1.89534
- A11 2.05899 -0.00001 0.00000 -0.00006 -0.00007 2.05893
- A12 2.09988 0.00002 0.00000 0.00009 0.00009 2.09997
- A13 2.12431 0.00000 0.00000 -0.00003 -0.00003 2.12429
- A14 2.05534 0.00001 0.00000 0.00005 0.00005 2.05539
- A15 2.09859 0.00000 0.00000 0.00001 0.00001 2.09860
- A16 2.12926 -0.00001 0.00000 -0.00006 -0.00006 2.12920
- A17 2.16352 0.00001 0.00000 0.00002 0.00002 2.16354
- D1 0.00148 -0.00005 0.00000 -0.00119 -0.00119 0.00029
- D2 3.14156 -0.00002 0.00001 -0.00041 -0.00040 3.14116
- D3 3.14036 0.00006 0.00003 0.00182 0.00185 3.14221
- D4 -0.00275 0.00009 0.00004 0.00261 0.00265 -0.00011
- D5 -0.00074 0.00002 0.00002 0.00085 0.00087 0.00013
- D6 -3.14113 0.00002 0.00001 0.00015 0.00016 -3.14098
- D7 -3.13944 -0.00010 -0.00001 -0.00236 -0.00237 -3.14181
- D8 0.00335 -0.00009 -0.00002 -0.00306 -0.00308 0.00027
- D9 -3.13717 -0.00009 0.00017 -0.00488 -0.00471 -3.14188
- D10 0.00163 0.00002 0.00020 -0.00179 -0.00158 0.00005
- D11 -0.00239 0.00007 -0.00001 0.00171 0.00170 -0.00070
- D12 3.14086 0.00001 0.00000 0.00049 0.00049 3.14135
- D13 3.14076 0.00004 -0.00002 0.00090 0.00088 3.14164
- D14 0.00083 -0.00001 -0.00001 -0.00032 -0.00033 0.00050
- D15 0.00095 -0.00001 -0.00003 -0.00104 -0.00107 -0.00012
- D16 -3.14136 0.00000 0.00000 -0.00024 -0.00024 -3.14160
- D17 3.14135 -0.00002 -0.00002 -0.00034 -0.00036 3.14099
- D18 -0.00097 0.00000 0.00001 0.00046 0.00047 -0.00050
- D19 0.00275 -0.00007 0.00000 -0.00202 -0.00202 0.00073
- D20 -3.14053 -0.00001 -0.00001 -0.00078 -0.00079 -3.14133
- D21 -0.00201 0.00004 0.00002 0.00168 0.00169 -0.00032
- D22 3.14031 0.00002 -0.00001 0.00086 0.00085 3.14116
- Item Value Threshold Converged?
- Maximum Force 0.000190 0.000450 YES
- RMS Force 0.000058 0.000300 YES
- Maximum Displacement 0.006088 0.001800 NO
- RMS Displacement 0.001224 0.001200 NO
- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
-
- Distance matrix (angstroms):
- 1 2 3 4 5
- 1 C 0.000000
- 2 C 1.378061 0.000000
- 3 C 1.372062 2.387153 0.000000
- 4 O 1.367737 2.337149 2.406225 0.000000
- 5 C 2.375325 1.366187 2.754469 3.596758 0.000000
- 6 C 2.380213 2.758153 1.377013 3.651672 2.394482
- 7 H 1.914857 3.148619 2.433505 0.973182 4.286743
- 8 H 2.124865 1.086105 3.360575 2.527690 2.143276
- 9 H 2.137457 3.374383 1.089154 2.668865 3.843612
- 10 C 2.691466 2.337574 2.335547 4.057916 1.361361
- 11 H 3.363457 2.131660 3.840487 4.467759 1.086036
- 12 H 3.366236 3.844203 2.140576 4.541525 3.379819
- 6 7 8 9 10
- 6 C 0.000000
- 7 H 3.801216 0.000000
- 8 H 3.843925 3.479343 0.000000
- 9 H 2.139802 2.271084 4.254937 0.000000
- 10 C 1.351036 4.493901 3.338139 3.328401 0.000000
- 11 H 3.376339 5.243178 2.480836 4.929636 2.141761
- 12 H 1.086054 4.520088 4.929968 2.467322 2.135334
- 11 12
- 11 H 0.000000
- 12 H 4.273136 0.000000
- Framework group C1[X(C6H5O)]
- Deg. of freedom 30
- Standard orientation:
- ---------------------------------------------------------------------
- Center Atomic Atomic Coordinates (Angstroms)
- Number Number Type X Y Z
- ---------------------------------------------------------------------
- 1 6 0 -0.852702 -0.019492 -0.000190
- 2 6 0 -0.147137 -1.203228 -0.000229
- 3 6 0 -0.192858 1.183487 -0.000023
- 4 8 0 -2.216906 -0.117723 0.000068
- 5 6 0 1.218880 -1.181696 0.000245
- 6 6 0 1.183848 1.212530 -0.000047
- 7 1 0 -2.592678 0.779984 0.000332
- 8 1 0 -0.698833 -2.138779 0.000046
- 9 1 0 -0.755972 2.115775 0.000588
- 10 6 0 1.838298 0.030585 -0.000093
- 11 1 0 1.781841 -2.110432 0.000441
- 12 1 0 1.710915 2.162116 0.000077
- ---------------------------------------------------------------------
- Rotational constants (GHZ): 5.7630445 2.8507186 1.9072754
- 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
- 115 basis functions 216 primitive gaussians
- 25 alpha electrons 24 beta electrons
- nuclear repulsion energy 264.6954644305 Hartrees.
- Initial guess read from the read-write file:
- <S**2> of initial guess= 1.3219
- SCF Done: E(UHF) = -304.912139783 A.U. after 19 cycles
- Convg = 0.4418D-08 -V/T = 2.0002
- S**2 = 1.2470
- Annihilation of the first spin contaminant:
- S**2 before annihilation 1.2470, after 0.9591
- NROrb= 108 NOA= 18 NOB= 17 NVA= 90 NVB= 91
- Estimated scratch disk usage= 53009403 words.
- Actual scratch disk usage= 52340705 words.
- Actual scratch disk usage= 52340705 words.
- (S**2,0)= 0.12470D+01 (S**2,1)= 0.11364D+01
- E(PUHF)= -0.30494230211D+03 E(PMP2)= -0.30580795824D+03
- ANorm= 0.1133917126D+01
- E2 = -0.8683563305D+00 EUMP2 = -0.30578049611402D+03
- Petite list used in FoFDir.
- MinBra= 0 MaxBra= 2 Meth= 1.
- IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1.
- PrsmSu: requested number of processors reduced to: 5 ShMem 1 Linda.
-
- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
- Internal Forces: Max 0.000103065 RMS 0.000018655
- Step number 6 out of a maximum of 61
- All quantities printed in internal units (Hartrees-Bohrs-Radians)
- Trust test= 9.95D-01 RLast= 8.19D-03 DXMaxT set to 4.24D-01
- Eigenvalues --- 0.00708 0.02245 0.02403 0.02429 0.02515
- Eigenvalues --- 0.02587 0.02634 0.04070 0.04379 0.15990
- Eigenvalues --- 0.15998 0.16002 0.16004 0.16177 0.22013
- Eigenvalues --- 0.22904 0.23831 0.25016 0.34909 0.35154
- Eigenvalues --- 0.35270 0.35352 0.45211 0.46551 0.49386
- Eigenvalues --- 0.49886 0.50924 0.51694 0.53006 0.54645
- Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
- Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
- Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
- Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
- Eigenvalues --- 1000.00000
- Quartic linear search produced a step of 0.00633.
- Iteration 1 RMS(Cart)= 0.00024548 RMS(Int)= 0.00000007
- Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000003
- Variable Old X -DE/DX Delta X Delta X Delta X New X
- (Linear) (Quad) (Total)
- R1 2.60416 0.00000 0.00000 0.00000 0.00000 2.60416
- R2 2.59282 0.00000 0.00000 -0.00001 -0.00001 2.59281
- R3 2.58465 0.00010 0.00000 0.00023 0.00023 2.58488
- R4 2.58172 0.00000 0.00000 0.00001 0.00001 2.58173
- R5 2.05244 0.00000 0.00000 0.00001 0.00001 2.05245
- R6 2.60218 0.00003 0.00000 0.00006 0.00006 2.60224
- R7 2.05820 0.00000 0.00000 -0.00001 -0.00001 2.05820
- R8 1.83905 0.00001 0.00000 0.00003 0.00003 1.83908
- R9 2.57260 0.00002 0.00000 0.00005 0.00005 2.57265
- R10 2.05231 0.00000 0.00000 0.00001 0.00001 2.05232
- R11 2.55309 -0.00003 0.00000 -0.00006 -0.00006 2.55303
- R12 2.05234 0.00001 0.00000 0.00002 0.00002 2.05236
- A1 2.10239 0.00002 0.00000 0.00007 0.00008 2.10246
- A2 2.03642 -0.00001 0.00000 -0.00003 -0.00003 2.03639
- A3 2.14437 -0.00001 0.00000 -0.00004 -0.00005 2.14433
- A4 2.09254 -0.00001 0.00000 -0.00003 -0.00003 2.09251
- A5 2.07127 0.00001 0.00000 0.00003 0.00003 2.07130
- A6 2.11937 0.00000 0.00000 0.00000 0.00000 2.11937
- A7 2.09359 -0.00001 0.00000 -0.00006 -0.00006 2.09353
- A8 2.09653 0.00001 0.00000 0.00008 0.00008 2.09661
- A9 2.09307 0.00000 0.00000 -0.00003 -0.00002 2.09304
- A10 1.89534 -0.00001 0.00000 -0.00004 -0.00004 1.89530
- A11 2.05893 -0.00001 0.00000 -0.00004 -0.00004 2.05889
- A12 2.09997 0.00001 0.00000 0.00004 0.00004 2.10001
- A13 2.12429 0.00000 0.00000 0.00000 0.00000 2.12429
- A14 2.05539 0.00000 0.00000 -0.00001 -0.00001 2.05538
- A15 2.09860 0.00000 0.00000 0.00002 0.00002 2.09862
- A16 2.12920 0.00000 0.00000 -0.00001 -0.00001 2.12919
- A17 2.16354 0.00001 0.00000 0.00006 0.00006 2.16360
- D1 0.00029 -0.00001 -0.00001 -0.00030 -0.00031 -0.00001
- D2 3.14116 0.00001 0.00000 0.00044 0.00043 3.14160
- D3 -3.14098 -0.00002 0.00001 -0.00067 -0.00066 -3.14164
- D4 -0.00011 0.00000 0.00002 0.00006 0.00008 -0.00003
- D5 0.00013 -0.00001 0.00001 -0.00027 -0.00027 -0.00014
- D6 -3.14098 -0.00002 0.00000 -0.00053 -0.00053 -3.14150
- D7 3.14138 0.00001 -0.00002 0.00012 0.00011 3.14149
- D8 0.00027 0.00000 -0.00002 -0.00013 -0.00015 0.00012
- D9 3.14131 0.00001 -0.00003 0.00029 0.00026 3.14157
- D10 0.00005 0.00000 -0.00001 -0.00009 -0.00010 -0.00005
- D11 -0.00070 0.00002 0.00001 0.00085 0.00086 0.00017
- D12 3.14135 0.00000 0.00000 0.00026 0.00027 3.14162
- D13 -3.14155 0.00000 0.00001 0.00010 0.00010 -3.14145
- D14 0.00050 -0.00002 0.00000 -0.00049 -0.00049 0.00001
- D15 -0.00012 0.00001 -0.00001 0.00026 0.00025 0.00013
- D16 3.14158 0.00000 0.00000 0.00022 0.00022 3.14180
- D17 3.14099 0.00002 0.00000 0.00051 0.00051 3.14150
- D18 -0.00050 0.00001 0.00000 0.00047 0.00048 -0.00002
- D19 0.00073 -0.00002 -0.00001 -0.00090 -0.00091 -0.00018
- D20 -3.14133 0.00000 -0.00001 -0.00030 -0.00031 -3.14163
- D21 -0.00032 0.00000 0.00001 0.00034 0.00035 0.00003
- D22 3.14116 0.00001 0.00001 0.00038 0.00039 3.14154
- Item Value Threshold Converged?
- Maximum Force 0.000103 0.000450 YES
- RMS Force 0.000019 0.000300 YES
- Maximum Displacement 0.000921 0.001800 YES
- RMS Displacement 0.000245 0.001200 YES
- Optimization completed.
- -- Stationary point found.
- ----------------------------
- ! Optimized Parameters !
- ! (Angstroms and Degrees) !
- ------------------------ -------------------------
- ! Name Definition Value Derivative Info. !
- -----------------------------------------------------------------------------
- ! R1 R(1,2) 1.3781 -DE/DX = 0. !
- ! R2 R(1,3) 1.3721 -DE/DX = 0. !
- ! R3 R(1,4) 1.3677 -DE/DX = 0.0001 !
- ! R4 R(2,5) 1.3662 -DE/DX = 0. !
- ! R5 R(2,8) 1.0861 -DE/DX = 0. !
- ! R6 R(3,6) 1.377 -DE/DX = 0. !
- ! R7 R(3,9) 1.0892 -DE/DX = 0. !
- ! R8 R(4,7) 0.9732 -DE/DX = 0. !
- ! R9 R(5,10) 1.3614 -DE/DX = 0. !
- ! R10 R(5,11) 1.086 -DE/DX = 0. !
- ! R11 R(6,10) 1.351 -DE/DX = 0. !
- ! R12 R(6,12) 1.0861 -DE/DX = 0. !
- ! A1 A(2,1,3) 120.4579 -DE/DX = 0. !
- ! A2 A(2,1,4) 116.6785 -DE/DX = 0. !
- ! A3 A(3,1,4) 122.8636 -DE/DX = 0. !
- ! A4 A(1,2,5) 119.8939 -DE/DX = 0. !
- ! A5 A(1,2,8) 118.6751 -DE/DX = 0. !
- ! A6 A(5,2,8) 121.431 -DE/DX = 0. !
- ! A7 A(1,3,6) 119.9536 -DE/DX = 0. !
- ! A8 A(1,3,9) 120.1224 -DE/DX = 0. !
- ! A9 A(6,3,9) 119.924 -DE/DX = 0. !
- ! A10 A(1,4,7) 108.5952 -DE/DX = 0. !
- ! A11 A(2,5,10) 117.9679 -DE/DX = 0. !
- ! A12 A(2,5,11) 120.3194 -DE/DX = 0. !
- ! A13 A(10,5,11) 121.7126 -DE/DX = 0. !
- ! A14 A(3,6,10) 117.7651 -DE/DX = 0. !
- ! A15 A(3,6,12) 120.2409 -DE/DX = 0. !
- ! A16 A(10,6,12) 121.994 -DE/DX = 0. !
- ! A17 A(5,10,6) 123.9616 -DE/DX = 0. !
- ! D1 D(3,1,2,5) 0.0167 -DE/DX = 0. !
- ! D2 D(3,1,2,8) 179.9754 -DE/DX = 0. !
- ! D3 D(4,1,2,5) -179.9648 -DE/DX = 0. !
- ! D4 D(4,1,2,8) -0.0062 -DE/DX = 0. !
- ! D5 D(2,1,3,6) 0.0074 -DE/DX = 0. !
- ! D6 D(2,1,3,9) -179.9647 -DE/DX = 0. !
- ! D7 D(4,1,3,6) 179.9877 -DE/DX = 0. !
- ! D8 D(4,1,3,9) 0.0157 -DE/DX = 0. !
- ! D9 D(2,1,4,7) 179.9836 -DE/DX = 0. !
- ! D10 D(3,1,4,7) 0.0026 -DE/DX = 0. !
- ! D11 D(1,2,5,10) -0.04 -DE/DX = 0. !
- ! D12 D(1,2,5,11) 179.9864 -DE/DX = 0. !
- ! D13 D(8,2,5,10) -179.9975 -DE/DX = 0. !
- ! D14 D(8,2,5,11) 0.0288 -DE/DX = 0. !
- ! D15 D(1,3,6,10) -0.0069 -DE/DX = 0. !
- ! D16 D(1,3,6,12) 179.9995 -DE/DX = 0. !
- ! D17 D(9,3,6,10) 179.9652 -DE/DX = 0. !
- ! D18 D(9,3,6,12) -0.0284 -DE/DX = 0. !
- ! D19 D(2,5,10,6) 0.042 -DE/DX = 0. !
- ! D20 D(11,5,10,6) -179.9847 -DE/DX = 0. !
- ! D21 D(3,6,10,5) -0.0184 -DE/DX = 0. !
- ! D22 D(12,6,10,5) 179.9751 -DE/DX = 0. !
- -----------------------------------------------------------------------------
- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
-
- Distance matrix (angstroms):
- 1 2 3 4 5
- 1 C 0.000000
- 2 C 1.378061 0.000000
- 3 C 1.372062 2.387153 0.000000
- 4 O 1.367737 2.337149 2.406225 0.000000
- 5 C 2.375325 1.366187 2.754469 3.596758 0.000000
- 6 C 2.380213 2.758153 1.377013 3.651672 2.394482
- 7 H 1.914857 3.148619 2.433505 0.973182 4.286743
- 8 H 2.124865 1.086105 3.360575 2.527690 2.143276
- 9 H 2.137457 3.374383 1.089154 2.668865 3.843612
- 10 C 2.691466 2.337574 2.335547 4.057916 1.361361
- 11 H 3.363457 2.131660 3.840487 4.467759 1.086036
- 12 H 3.366236 3.844203 2.140576 4.541525 3.379819
- 6 7 8 9 10
- 6 C 0.000000
- 7 H 3.801216 0.000000
- 8 H 3.843925 3.479343 0.000000
- 9 H 2.139802 2.271084 4.254937 0.000000
- 10 C 1.351036 4.493901 3.338139 3.328401 0.000000
- 11 H 3.376339 5.243178 2.480836 4.929636 2.141761
- 12 H 1.086054 4.520088 4.929968 2.467322 2.135334
- 11 12
- 11 H 0.000000
- 12 H 4.273136 0.000000
- Framework group C1[X(C6H5O)]
- Deg. of freedom 30
- Standard orientation:
- ---------------------------------------------------------------------
- Center Atomic Atomic Coordinates (Angstroms)
- Number Number Type X Y Z
- ---------------------------------------------------------------------
- 1 6 0 -0.852702 -0.019492 -0.000190
- 2 6 0 -0.147137 -1.203228 -0.000229
- 3 6 0 -0.192858 1.183487 -0.000023
- 4 8 0 -2.216906 -0.117723 0.000068
- 5 6 0 1.218880 -1.181696 0.000245
- 6 6 0 1.183848 1.212530 -0.000047
- 7 1 0 -2.592678 0.779984 0.000332
- 8 1 0 -0.698833 -2.138779 0.000046
- 9 1 0 -0.755972 2.115775 0.000588
- 10 6 0 1.838298 0.030585 -0.000093
- 11 1 0 1.781841 -2.110432 0.000441
- 12 1 0 1.710915 2.162116 0.000077
- ---------------------------------------------------------------------
- Rotational constants (GHZ): 5.7630445 2.8507186 1.9072754
- 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
-
- **********************************************************************
-
- Population analysis using the SCF density.
-
- **********************************************************************
-
- Alpha occ. eigenvalues -- -20.58927 -11.28191 -11.24812 -11.24029 -11.23223
- Alpha occ. eigenvalues -- -11.22971 -11.22736 -1.39280 -1.17142 -1.03464
- Alpha occ. eigenvalues -- -1.01385 -0.84911 -0.81908 -0.73243 -0.67559
- Alpha occ. eigenvalues -- -0.64006 -0.61139 -0.59952 -0.57637 -0.56136
- Alpha occ. eigenvalues -- -0.50227 -0.49608 -0.41472 -0.36559 -0.34924
- Alpha virt. eigenvalues -- 0.15816 0.18254 0.21877 0.24917 0.28963
- Alpha virt. eigenvalues -- 0.31427 0.33954 0.38469 0.42850 0.47294
- Alpha virt. eigenvalues -- 0.49662 0.53859 0.54703 0.66257 0.69130
- Alpha virt. eigenvalues -- 0.71528 0.73720 0.80422 0.80520 0.80891
- Alpha virt. eigenvalues -- 0.81425 0.83845 0.84675 0.88449 0.89127
- Alpha virt. eigenvalues -- 0.91249 0.92390 0.93170 1.00903 1.02215
- Alpha virt. eigenvalues -- 1.09719 1.10984 1.13757 1.16460 1.17538
- Alpha virt. eigenvalues -- 1.18824 1.23283 1.24770 1.25204 1.30277
- Alpha virt. eigenvalues -- 1.36734 1.41884 1.44946 1.49228 1.49860
- Alpha virt. eigenvalues -- 1.56275 1.61438 1.70415 1.70852 1.74421
- Alpha virt. eigenvalues -- 1.78170 1.78498 1.89419 1.97468 2.03285
- Alpha virt. eigenvalues -- 2.09275 2.11347 2.12499 2.22896 2.25160
- Alpha virt. eigenvalues -- 2.28333 2.30714 2.43510 2.48290 2.48724
- Alpha virt. eigenvalues -- 2.48891 2.58125 2.58161 2.65253 2.67971
- Alpha virt. eigenvalues -- 2.73935 2.82117 2.85466 2.91785 2.98352
- Alpha virt. eigenvalues -- 3.05368 3.06330 3.13252 3.15566 3.21294
- Alpha virt. eigenvalues -- 3.29784 3.51653 3.83450 4.36003 4.51744
- Alpha virt. eigenvalues -- 4.54351 4.60110 4.75613 4.83255 5.16914
- Beta occ. eigenvalues -- -20.59150 -11.29334 -11.24155 -11.23898 -11.22758
- Beta occ. eigenvalues -- -11.21941 -11.21105 -1.40016 -1.15395 -1.02894
- Beta occ. eigenvalues -- -0.98846 -0.84754 -0.79120 -0.73031 -0.66122
- Beta occ. eigenvalues -- -0.61596 -0.60101 -0.59960 -0.58661 -0.55338
- Beta occ. eigenvalues -- -0.49595 -0.49359 -0.36522 -0.31949
- Beta virt. eigenvalues -- 0.13340 0.15069 0.19428 0.22217 0.25453
- Beta virt. eigenvalues -- 0.28992 0.31704 0.34239 0.39378 0.43292
- Beta virt. eigenvalues -- 0.47172 0.51976 0.54368 0.56065 0.70393
- Beta virt. eigenvalues -- 0.70932 0.72322 0.74277 0.81161 0.81625
- Beta virt. eigenvalues -- 0.82132 0.82558 0.83865 0.86174 0.90106
- Beta virt. eigenvalues -- 0.91157 0.93142 0.93651 0.94550 1.01535
- Beta virt. eigenvalues -- 1.02762 1.09886 1.11350 1.14916 1.16774
- Beta virt. eigenvalues -- 1.17730 1.19144 1.23535 1.23885 1.26288
- Beta virt. eigenvalues -- 1.31427 1.37336 1.42845 1.45586 1.50122
- Beta virt. eigenvalues -- 1.50153 1.56207 1.61447 1.70722 1.70766
- Beta virt. eigenvalues -- 1.74697 1.78399 1.84202 1.89520 2.01158
- Beta virt. eigenvalues -- 2.03256 2.10074 2.12364 2.13240 2.24507
- Beta virt. eigenvalues -- 2.26457 2.30087 2.31335 2.44390 2.48729
- Beta virt. eigenvalues -- 2.48812 2.48961 2.58789 2.60003 2.65517
- Beta virt. eigenvalues -- 2.69128 2.74677 2.83187 2.84483 2.92261
- Beta virt. eigenvalues -- 2.99059 3.06022 3.06892 3.13797 3.16306
- Beta virt. eigenvalues -- 3.23176 3.29861 3.52298 3.84240 4.35822
- Beta virt. eigenvalues -- 4.53045 4.54539 4.61822 4.75680 4.83935
- Beta virt. eigenvalues -- 5.17321
- Condensed to atoms (all electrons):
- Total atomic charges:
- 1
- 1 C 0.400557
- 2 C -0.221623
- 3 C -0.261688
- 4 O -0.767181
- 5 C -0.223459
- 6 C -0.221303
- 7 H 0.451951
- 8 H 0.220146
- 9 H 0.192528
- 10 C 0.011596
- 11 H 0.209349
- 12 H 0.209127
- Sum of Mulliken charges= 0.00000
- Atomic charges with hydrogens summed into heavy atoms:
- 1
- 1 C 0.400557
- 2 C -0.001477
- 3 C -0.069160
- 4 O -0.315230
- 5 C -0.014110
- 6 C -0.012176
- 7 H 0.000000
- 8 H 0.000000
- 9 H 0.000000
- 10 C 0.011596
- 11 H 0.000000
- 12 H 0.000000
- Sum of Mulliken charges= 0.00000
- Atomic-Atomic Spin Densities.
- 1 2 3 4 5 6
- 1 C -0.595619 -0.019642 -0.030976 0.066696 0.014210 0.015480
- 2 C -0.019642 0.687978 -0.009278 -0.003604 0.020768 0.000977
- 3 C -0.030976 -0.009278 0.694755 -0.002966 0.001116 0.019896
- 4 O 0.066696 -0.003604 -0.002966 -0.072082 -0.000344 -0.000300
- 5 C 0.014210 0.020768 0.001116 -0.000344 -0.716166 0.018420
- 6 C 0.015480 0.000977 0.019896 -0.000300 0.018420 -0.735138
- 7 H 0.000784 0.000382 -0.000246 0.000243 -0.000006 -0.000023
- 8 H -0.001859 -0.008466 0.000386 -0.000154 -0.000029 -0.000223
- 9 H -0.002309 0.000295 -0.008182 -0.000248 -0.000240 -0.000071
- 10 C -0.013547 -0.023708 -0.025146 -0.000108 -0.039466 -0.033209
- 11 H -0.000458 -0.005203 0.000101 -0.000002 0.014259 -0.000594
- 12 H -0.000512 0.000115 -0.006110 -0.000002 -0.000602 0.014945
- 7 8 9 10 11 12
- 1 C 0.000784 -0.001859 -0.002309 -0.013547 -0.000458 -0.000512
- 2 C 0.000382 -0.008466 0.000295 -0.023708 -0.005203 0.000115
- 3 C -0.000246 0.000386 -0.008182 -0.025146 0.000101 -0.006110
- 4 O 0.000243 -0.000154 -0.000248 -0.000108 -0.000002 -0.000002
- 5 C -0.000006 -0.000029 -0.000240 -0.039466 0.014259 -0.000602
- 6 C -0.000023 -0.000223 -0.000071 -0.033209 -0.000594 0.014945
- 7 H 0.000816 0.000025 -0.000007 0.000038 0.000000 0.000001
- 8 H 0.000025 -0.024583 0.000035 0.002291 0.000972 0.000003
- 9 H -0.000007 0.000035 -0.024664 0.002484 0.000003 0.001089
- 10 C 0.000038 0.002291 0.002484 1.784142 -0.005159 -0.005122
- 11 H 0.000000 0.000972 0.000003 -0.005159 0.051272 0.000002
- 12 H 0.000001 0.000003 0.001089 -0.005122 0.000002 0.053493
- Total atomic spin densities:
- 1
- 1 C -0.567753
- 2 C 0.640613
- 3 C 0.633349
- 4 O -0.012869
- 5 C -0.688079
- 6 C -0.699840
- 7 H 0.002009
- 8 H -0.031600
- 9 H -0.031814
- 10 C 1.643490
- 11 H 0.055193
- 12 H 0.057301
- Sum of Mulliken spin densities= 1.00000
- Isotropic Fermi Contact Couplings
- Atom a.u. MegaHertz Gauss 10(-4) cm-1
- 1 C(13) -0.10878 -122.29357 -43.63740 -40.79274
- 2 C(13) 0.14091 158.40381 56.52243 52.83782
- 3 C(13) 0.14362 161.45177 57.61002 53.85451
- 4 O(17) -0.02036 12.34388 4.40461 4.11748
- 5 C(13) -0.10763 -120.99708 -43.17478 -40.36028
- 6 C(13) -0.10910 -122.65225 -43.76539 -40.91239
- 7 H 0.00080 3.56456 1.27192 1.18901
- 8 H -0.01069 -47.79889 -17.05584 -15.94399
- 9 H -0.01053 -47.05009 -16.78865 -15.69422
- 10 C(13) 0.50525 567.99461 202.67466 189.46261
- 11 H 0.02241 100.15103 35.73639 33.40679
- 12 H 0.02324 103.88073 37.06724 34.65088
- Electronic spatial extent (au): <R**2>= 618.2756
- Charge= 0.0000 electrons
- Dipole moment (Debye):
- X= -0.2258 Y= 1.4685 Z= 0.0011 Tot= 1.4857
-
- Test job not archived.
- 1\1\GINC-RAPTOR\FOpt\UMP2-FC\6-31G(d)\C6H5O1(2)\CHMSAN\22-Mar-1999\0\\
- #T TEST MP2/6-31G* OPT FREQ=NORAMAN\\phenol minus para H NONPLANAR\\0,
- 2\C,-0.0002984369,0.8529059838,0.0055979538\C,1.1994893759,0.175003772
- ,0.0025091047\C,-1.1876431428,0.1653496408,-0.0000870335\O,0.066252657
- 8,2.2189965147,0.014066014\C,1.2096589141,-1.1911153171,-0.0066169779\
- C,-1.1847341616,-1.2116323586,-0.0087914339\H,-0.8399312227,2.57383724
- 13,0.015168414\H,2.1219871613,0.7482427557,0.0067680333\H,-2.132744321
- ,0.7066789119,0.0018121876\C,0.0120766336,-1.8384766185,-0.0115517557\
- H,2.1512066516,-1.7323689085,-0.0093262553\H,-2.1218346258,-1.76057273
- 26,-0.0133096357\\Version=SGI-G98RevA.3\HF=-304.9121398\MP2=-305.78049
- 61\PUHF=-304.9423021\PMP2-0=-305.8079582\S2=1.246956\S2-1=1.136396\S2A
- =0.959111\RMSD=4.418e-09\RMSF=3.726e-05\Dipole=-0.5276981,0.3195609,0.
- 000983\PG=C01 [X(C6H5O1)]\\@
-
-
- TO DETECT ERRORS, THE PROGRAMMER MUST HAVE A CONNIVING MIND,
- ONE THAT DELIGHTS IN UNCOVERING FLAWS WHERE BEAUTY AND
- PERFECTION WERE ONCE THOUGHT TO LIE.
-
- -- THE PSYCHOLOGY OF COMPUTER PROGRAMMING
- GERALD M. WEINBERG
- Job cpu time: 0 days 1 hours 42 minutes 25.3 seconds.
- File lengths (MBytes): RWF= 418 Int= 0 D2E= 0 Chk= 4 Scr= 1
- Normal termination of Gaussian 98.
- Link1: Proceeding to internal job step number 2.
- ---------------------------------------------------------
- #T Geom=AllCheck Guess=TCheck Test UMP2(FC)/6-31G(d) Freq
- ---------------------------------------------------------
- -----------------------------
- phenol minus para H NONPLANAR
- -----------------------------
- Redundant internal coordinates taken from checkpointfile:
- phen-ph.chk
- Charge = 0 Multiplicity = 2
- C,0,-0.0002984369,0.8529059838,0.0055979538
- C,0,1.1994893759,0.175003772,0.0025091047
- C,0,-1.1876431428,0.1653496408,-0.0000870335
- O,0,0.0662526578,2.2189965147,0.014066014
- C,0,1.2096589141,-1.1911153171,-0.0066169779
- C,0,-1.1847341616,-1.2116323586,-0.0087914339
- H,0,-0.8399312227,2.5738372413,0.015168414
- H,0,2.1219871613,0.7482427557,0.0067680333
- H,0,-2.132744321,0.7066789119,0.0018121876
- C,0,0.0120766336,-1.8384766185,-0.0115517557
- H,0,2.1512066516,-1.7323689085,-0.0093262553
- H,0,-2.1218346258,-1.7605727326,-0.0133096357
- Recover connectivity data from disk.
-
- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
- Initialization pass.
- ----------------------------
- ! Initial Parameters !
- ! (Angstroms and Degrees) !
- ------------------------ -------------------------
- ! Name Definition Value Derivative Info. !
- -----------------------------------------------------------------------------
- ! R1 R(1,2) 1.3781 calculate D2E/DX2 analyticall!
- ! R2 R(1,3) 1.3721 calculate D2E/DX2 analyticall!
- ! R3 R(1,4) 1.3677 calculate D2E/DX2 analyticall!
- ! R4 R(2,5) 1.3662 calculate D2E/DX2 analyticall!
- ! R5 R(2,8) 1.0861 calculate D2E/DX2 analyticall!
- ! R6 R(3,6) 1.377 calculate D2E/DX2 analyticall!
- ! R7 R(3,9) 1.0892 calculate D2E/DX2 analyticall!
- ! R8 R(4,7) 0.9732 calculate D2E/DX2 analyticall!
- ! R9 R(5,10) 1.3614 calculate D2E/DX2 analyticall!
- ! R10 R(5,11) 1.086 calculate D2E/DX2 analyticall!
- ! R11 R(6,10) 1.351 calculate D2E/DX2 analyticall!
- ! R12 R(6,12) 1.0861 calculate D2E/DX2 analyticall!
- ! A1 A(2,1,3) 120.4579 calculate D2E/DX2 analyticall!
- ! A2 A(2,1,4) 116.6785 calculate D2E/DX2 analyticall!
- ! A3 A(3,1,4) 122.8636 calculate D2E/DX2 analyticall!
- ! A4 A(1,2,5) 119.8939 calculate D2E/DX2 analyticall!
- ! A5 A(1,2,8) 118.6751 calculate D2E/DX2 analyticall!
- ! A6 A(5,2,8) 121.431 calculate D2E/DX2 analyticall!
- ! A7 A(1,3,6) 119.9536 calculate D2E/DX2 analyticall!
- ! A8 A(1,3,9) 120.1224 calculate D2E/DX2 analyticall!
- ! A9 A(6,3,9) 119.924 calculate D2E/DX2 analyticall!
- ! A10 A(1,4,7) 108.5952 calculate D2E/DX2 analyticall!
- ! A11 A(2,5,10) 117.9679 calculate D2E/DX2 analyticall!
- ! A12 A(2,5,11) 120.3194 calculate D2E/DX2 analyticall!
- ! A13 A(10,5,11) 121.7126 calculate D2E/DX2 analyticall!
- ! A14 A(3,6,10) 117.7651 calculate D2E/DX2 analyticall!
- ! A15 A(3,6,12) 120.2409 calculate D2E/DX2 analyticall!
- ! A16 A(10,6,12) 121.994 calculate D2E/DX2 analyticall!
- ! A17 A(5,10,6) 123.9616 calculate D2E/DX2 analyticall!
- ! D1 D(3,1,2,5) 0.0167 calculate D2E/DX2 analyticall!
- ! D2 D(3,1,2,8) 179.9754 calculate D2E/DX2 analyticall!
- ! D3 D(4,1,2,5) -179.9648 calculate D2E/DX2 analyticall!
- ! D4 D(4,1,2,8) -0.0062 calculate D2E/DX2 analyticall!
- ! D5 D(2,1,3,6) 0.0074 calculate D2E/DX2 analyticall!
- ! D6 D(2,1,3,9) -179.9647 calculate D2E/DX2 analyticall!
- ! D7 D(4,1,3,6) 179.9877 calculate D2E/DX2 analyticall!
- ! D8 D(4,1,3,9) 0.0157 calculate D2E/DX2 analyticall!
- ! D9 D(2,1,4,7) 179.9836 calculate D2E/DX2 analyticall!
- ! D10 D(3,1,4,7) 0.0026 calculate D2E/DX2 analyticall!
- ! D11 D(1,2,5,10) -0.04 calculate D2E/DX2 analyticall!
- ! D12 D(1,2,5,11) 179.9864 calculate D2E/DX2 analyticall!
- ! D13 D(8,2,5,10) -179.9975 calculate D2E/DX2 analyticall!
- ! D14 D(8,2,5,11) 0.0288 calculate D2E/DX2 analyticall!
- ! D15 D(1,3,6,10) -0.0069 calculate D2E/DX2 analyticall!
- ! D16 D(1,3,6,12) 179.9995 calculate D2E/DX2 analyticall!
- ! D17 D(9,3,6,10) 179.9652 calculate D2E/DX2 analyticall!
- ! D18 D(9,3,6,12) -0.0284 calculate D2E/DX2 analyticall!
- ! D19 D(2,5,10,6) 0.042 calculate D2E/DX2 analyticall!
- ! D20 D(11,5,10,6) -179.9847 calculate D2E/DX2 analyticall!
- ! D21 D(3,6,10,5) -0.0184 calculate D2E/DX2 analyticall!
- ! D22 D(12,6,10,5) 179.9751 calculate D2E/DX2 analyticall!
- -----------------------------------------------------------------------------
- Number of steps in this run= 61 maximum allowed number of steps= 100.
- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
-
- Distance matrix (angstroms):
- 1 2 3 4 5
- 1 C 0.000000
- 2 C 1.378061 0.000000
- 3 C 1.372062 2.387153 0.000000
- 4 O 1.367737 2.337149 2.406225 0.000000
- 5 C 2.375325 1.366187 2.754469 3.596758 0.000000
- 6 C 2.380213 2.758153 1.377013 3.651672 2.394482
- 7 H 1.914857 3.148619 2.433505 0.973182 4.286743
- 8 H 2.124865 1.086105 3.360575 2.527690 2.143276
- 9 H 2.137457 3.374383 1.089154 2.668865 3.843612
- 10 C 2.691466 2.337574 2.335547 4.057916 1.361361
- 11 H 3.363457 2.131660 3.840487 4.467759 1.086036
- 12 H 3.366236 3.844203 2.140576 4.541525 3.379819
- 6 7 8 9 10
- 6 C 0.000000
- 7 H 3.801216 0.000000
- 8 H 3.843925 3.479343 0.000000
- 9 H 2.139802 2.271084 4.254937 0.000000
- 10 C 1.351036 4.493901 3.338139 3.328401 0.000000
- 11 H 3.376339 5.243178 2.480836 4.929636 2.141761
- 12 H 1.086054 4.520088 4.929968 2.467322 2.135334
- 11 12
- 11 H 0.000000
- 12 H 4.273136 0.000000
- Interatomic angles:
- C2-C1-C3=120.4579 C2-C1-O4=116.6785 C3-C1-O4=122.8636
- C3-C2-O4= 61.2275 C1-C2-C5=119.8939 C3-C1-C5= 90.5483
- C3-C2-C5= 90.1944 O4-C1-C5=146.5881 O4-C2-C5=151.4218
- O4-C3-C5= 88.0963 C2-C1-C6= 90.3751 C1-C3-C6=119.9536
- C2-C3-C6= 90.1111 O4-C1-C6=152.9465 O4-C2-C6= 91.1779
- O4-C3-C6=148.4726 C5-C1-C6= 60.4655 C2-C5-C6= 90.0648
- C3-C6-C5= 89.6298 C2-C1-H7=145.4746 C3-C1-H7= 94.0675
- C2-C3-H7= 81.5531 C1-O4-H7=108.5952 C2-O4-H7=140.3888
- C3-O4-H7= 79.9777 C5-C1-H7=175.3842 C5-C3-H7=111.2879
- C6-C1-H7=124.1503 C6-C3-H7=171.6641 C1-C2-H8=118.6751
- C3-C1-H8=147.1023 C3-C2-H8=148.3746 O4-C1-H8= 90.0341
- O4-C2-H8= 87.1472 C3-O4-H8= 85.8247 C1-H8-C5= 67.63
- C5-C2-H8=121.431 C3-C5-H8= 85.6904 O4-H8-C5=100.3886
- C6-C1-H8=117.0195 C6-C2-H8=178.325 C6-C5-H8=115.6844
- H7-C1-H8=118.8302 H7-O4-H8=165.8024 C2-C1-H9=146.6092
- C1-C3-H9=120.1224 C2-C3-H9=149.9649 O4-C1-H9= 96.7123
- C2-O4-H9= 84.4863 O4-C3-H9= 91.6034 C5-C1-H9=116.6996
- C5-C3-H9=179.6974 C1-H9-C6= 67.6255 C2-C6-H9= 86.1153
- C6-C3-H9=119.924 O4-H9-C6= 98.2205 C5-C6-H9=115.8065
- H7-C1-H9= 67.9162 C3-H9-H7= 85.1051 O4-H7-H9=103.3138
- C6-H9-H7=119.0043 H8-C1-H9=173.2535 H8-O4-H9=109.9
- C1-C2-C10= 88.9389 C1-C3-C10= 89.1655 C2-C10-C3= 61.4378
- O4-C1-C10=176.9476 O4-C2-C10=120.4668 O4-C3-C10=117.6844
- C1-C5-C10= 87.7715 C2-C5-C10=117.9679 C3-C10-C5= 92.5148
- C1-C6-C10= 87.8015 C2-C10-C6= 92.8846 C3-C6-C10=117.7651
- C5-C10-C6=123.9616 H7-C1-C10=154.2563 H7-C3-C10=140.876
- H8-C1-C10= 86.9135 H8-C2-C10=152.386 H8-C5-C10=143.5875
- H9-C1-C10= 86.3401 H9-C3-C10=150.7121 H9-C6-C10=143.9418
- C1-C2-H11=145.9847 C3-C2-H11=116.2852 O4-C2-H11=177.5125
- C1-C5-H11=150.5159 C2-C5-H11=120.3194 C3-C5-H11=179.6097
- C6-C2-H11= 86.3347 C6-C5-H11=149.6158 C1-H8-H11= 93.4979
- H8-C2-H11= 95.3402 O4-H8-H11=126.2566 H8-C5-H11= 94.6998
- C1-C10-H11= 87.4234 C2-H11-C10= 66.3228 C3-C10-H11=118.0691
- C10-C5-H11=121.7126 C6-C10-H11=149.5159 H8-H11-C10= 92.1652
- C1-C3-H12=145.9504 C2-C3-H12=116.1078 O4-C3-H12=174.4693
- C5-C3-H12= 86.373 C1-C6-H12=150.2045 C2-C6-H12=179.8206
- C3-C6-H12=120.2409 C5-C6-H12=150.1293 H7-C3-H12=162.3391
- C1-H9-H12= 93.67 H9-C3-H12= 93.9272 O4-H9-H12=124.265
- H9-C6-H12= 94.0642 H7-H9-H12=145.0487 C1-C10-H12= 87.6461
- C2-C10-H12=118.4381 C3-H12-C10= 66.2147 C5-C10-H12=149.5151
- C10-C6-H12=121.994 H9-H12-C10= 92.3438 H11-C10-H12=175.0695
- Framework group C1[X(C6H5O)]
- Deg. of freedom 30
- Standard orientation:
- ---------------------------------------------------------------------
- Center Atomic Atomic Coordinates (Angstroms)
- Number Number Type X Y Z
- ---------------------------------------------------------------------
- 1 6 0 -0.852702 -0.019492 -0.000190
- 2 6 0 -0.147137 -1.203228 -0.000229
- 3 6 0 -0.192858 1.183487 -0.000023
- 4 8 0 -2.216906 -0.117723 0.000068
- 5 6 0 1.218880 -1.181696 0.000245
- 6 6 0 1.183848 1.212530 -0.000047
- 7 1 0 -2.592678 0.779984 0.000332
- 8 1 0 -0.698833 -2.138779 0.000046
- 9 1 0 -0.755972 2.115775 0.000588
- 10 6 0 1.838298 0.030585 -0.000093
- 11 1 0 1.781841 -2.110432 0.000441
- 12 1 0 1.710915 2.162116 0.000077
- ---------------------------------------------------------------------
- Rotational constants (GHZ): 5.7630445 2.8507186 1.9072754
- 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
- 115 basis functions 216 primitive gaussians
- 25 alpha electrons 24 beta electrons
- nuclear repulsion energy 264.6954644305 Hartrees.
- Initial guess read from the checkpoint file:
- phen-ph.chk
- <S**2> of initial guess= 1.2470
- SCF Done: E(UHF) = -304.912139784 A.U. after 1 cycles
- Convg = 0.8317D-09 -V/T = 2.0002
- S**2 = 1.2470
- Annihilation of the first spin contaminant:
- S**2 before annihilation 1.2470, after 0.9591
- NROrb= 108 NOA= 18 NOB= 17 NVA= 90 NVB= 91
- Estimated scratch disk usage= 52583884 words.
- Actual scratch disk usage= 52246571 words.
- Actual scratch disk usage= 52246571 words.
- (S**2,0)= 0.12470D+01 (S**2,1)= 0.11364D+01
- E(PUHF)= -0.30494230211D+03 E(PMP2)= -0.30580795824D+03
- ANorm= 0.1133917125D+01
- E2 = -0.8683563289D+00 EUMP2 = -0.30578049611251D+03
- Estimated number of processors is: 5
- PrsmSu: requested number of processors reduced to: 5 ShMem 1 Linda.
- PrsmSu: requested number of processors reduced to: 5 ShMem 1 Linda.
- PrsmSu: requested number of processors reduced to: 5 ShMem 1 Linda.
- PrsmSu: requested number of processors reduced to: 5 ShMem 1 Linda.
- PrsmSu: requested number of processors reduced to: 5 ShMem 1 Linda.
- PrsmSu: requested number of processors reduced to: 5 ShMem 1 Linda.
- Integrals replicated using symmetry in FoFDir.
- MinBra= 0 MaxBra= 2 Meth= 1.
- IRaf= 0 NMat= 13 IRICut= 13 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2.
- PrRfSu: requested number of processors reduced to: 5 ShMem 1 Linda.
- PrRfSu: requested number of processors reduced to: 5 ShMem 1 Linda.
- PrRfSu: requested number of processors reduced to: 5 ShMem 1 Linda.
- PrRfSu: requested number of processors reduced to: 5 ShMem 1 Linda.
- PrRfSu: requested number of processors reduced to: 5 ShMem 1 Linda.
- PrRfSu: requested number of processors reduced to: 5 ShMem 1 Linda.
- PrRfSu: requested number of processors reduced to: 5 ShMem 1 Linda.
- PrRfSu: requested number of processors reduced to: 5 ShMem 1 Linda.
- PrRfSu: requested number of processors reduced to: 5 ShMem 1 Linda.
- PrRfSu: requested number of processors reduced to: 5 ShMem 1 Linda.
- PrRfSu: requested number of processors reduced to: 5 ShMem 1 Linda.
- PrRfSu: requested number of processors reduced to: 5 ShMem 1 Linda.
- PrRfSu: requested number of processors reduced to: 5 ShMem 1 Linda.
- PrRfSu: requested number of processors reduced to: 5 ShMem 1 Linda.
- PrRfSu: requested number of processors reduced to: 5 ShMem 1 Linda.
- PrRfSu: requested number of processors reduced to: 5 ShMem 1 Linda.
- PrRfSu: requested number of processors reduced to: 5 ShMem 1 Linda.
- PrRfSu: requested number of processors reduced to: 5 ShMem 1 Linda.
- PrRfSu: requested number of processors reduced to: 5 ShMem 1 Linda.
- PrRfSu: requested number of processors reduced to: 5 ShMem 1 Linda.
- PrRfSu: requested number of processors reduced to: 5 ShMem 1 Linda.
- PrRfSu: requested number of processors reduced to: 5 ShMem 1 Linda.
- PrRfSu: requested number of processors reduced to: 5 ShMem 1 Linda.
- MDV= 6291456.
- Discarding MO integrals.
- Semi-Direct transformation.
- ModeAB= 2 MOrb= 25 LenV= 5910275
- LASXX= 15995400 LTotXX= 15995400 LenRXX= 15995400
- LTotAB= 17175250 MaxLAS= 19176250 LenRXY= 19176250
- NonZer= 31990800 LenScr= 53896475 LnRSAI= 0
- LnScr1= 0 MaxDsk= -1 Total= 89068125
- SrtSym= F ITran= 4
- JobTyp=1 Pass 1: I= 1 to 25.
- ModeAB= 2 MOrb= 24 LenV= 5910275
- LASXX= 15484566 LTotXX= 15484566 LenRXX= 18409200
- LTotAB= 10171980 MaxLAS= 18409200 LenRXY= 10171980
- NonZer= 30969132 LenScr= 52363973 LnRSAI= 0
- LnScr1= 0 MaxDsk= -1 Total= 116116803
- SrtSym= F ITran= 4
- JobTyp=2 Pass 1: I= 1 to 24.
- SymMOI: orbitals are not symmetric.
- ANorm= 0.1603600977D+01
- E2= -0.8683563289D+00 EUMP2= -0.30578049611251D+03
- (S**2,0)= 0.12470D+01 (S**2,1)= 0.11364D+01
- E(PUHF)= -0.30494230211D+03 E(PMP2)= -0.30580795824D+03
- Petite list used in FoFDir.
- MinBra= 0 MaxBra= 2 Meth= 1.
- IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1.
- Estimated number of processors is: 5
- PrsmSu: requested number of processors reduced to: 5 ShMem 1 Linda.
- PrsmSu: requested number of processors reduced to: 5 ShMem 1 Linda.
- PrsmSu: requested number of processors reduced to: 5 ShMem 1 Linda.
- PrsmSu: requested number of processors reduced to: 5 ShMem 1 Linda.
- PrsmSu: requested number of processors reduced to: 5 ShMem 1 Linda.
- PrsmSu: requested number of processors reduced to: 5 ShMem 1 Linda.
- Would need an additional 38977835 words for in-memory AO integral storage.
- Integrals replicated using symmetry in FoFDir.
- MinBra= 0 MaxBra= 2 Meth= 1.
- IRaf= 0 NMat= 106 IRICut= 106 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2.
- PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda.
- PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda.
- PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda.
- PrsmSu: requested number of processors reduced to: 4 ShMem 1 Linda.
- PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda.
- PrsmSu: requested number of processors reduced to: 4 ShMem 1 Linda.
- PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda.
- PrsmSu: requested number of processors reduced to: 4 ShMem 1 Linda.
- PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda.
- PrsmSu: requested number of processors reduced to: 4 ShMem 1 Linda.
- PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda.
- PrsmSu: requested number of processors reduced to: 4 ShMem 1 Linda.
- PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda.
- PrsmSu: requested number of processors reduced to: 4 ShMem 1 Linda.
- PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda.
- PrsmSu: requested number of processors reduced to: 4 ShMem 1 Linda.
- PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda.
- PrsmSu: requested number of processors reduced to: 4 ShMem 1 Linda.
- PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda.
- PrsmSu: requested number of processors reduced to: 4 ShMem 1 Linda.
- PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda.
- PrsmSu: requested number of processors reduced to: 4 ShMem 1 Linda.
- PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda.
- PrsmSu: requested number of processors reduced to: 4 ShMem 1 Linda.
- PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda.
- PrsmSu: requested number of processors reduced to: 4 ShMem 1 Linda.
- PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda.
- PrsmSu: requested number of processors reduced to: 4 ShMem 1 Linda.
- PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda.
- PrsmSu: requested number of processors reduced to: 5 ShMem 1 Linda.
- PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda.
- PrRfSu: requested number of processors reduced to: 5 ShMem 1 Linda.
- PrRfSu: requested number of processors reduced to: 5 ShMem 1 Linda.
- PrRfSu: requested number of processors reduced to: 5 ShMem 1 Linda.
- Incrementing Dipole Derivatives
- Incrementing Force Constants
- Incrementing Polarizabilities
- Discarding MO integrals.
-
- **********************************************************************
-
- Population analysis using the SCF density.
-
- **********************************************************************
-
- Alpha occ. eigenvalues -- -20.58927 -11.28191 -11.24812 -11.24029 -11.23223
- Alpha occ. eigenvalues -- -11.22971 -11.22736 -1.39280 -1.17142 -1.03464
- Alpha occ. eigenvalues -- -1.01385 -0.84911 -0.81908 -0.73243 -0.67559
- Alpha occ. eigenvalues -- -0.64006 -0.61139 -0.59952 -0.57637 -0.56136
- Alpha occ. eigenvalues -- -0.50227 -0.49608 -0.41472 -0.36559 -0.34924
- Alpha virt. eigenvalues -- 0.15816 0.18254 0.21877 0.24917 0.28963
- Alpha virt. eigenvalues -- 0.31427 0.33954 0.38469 0.42850 0.47294
- Alpha virt. eigenvalues -- 0.49662 0.53859 0.54703 0.66257 0.69130
- Alpha virt. eigenvalues -- 0.71528 0.73720 0.80422 0.80520 0.80891
- Alpha virt. eigenvalues -- 0.81425 0.83845 0.84675 0.88449 0.89127
- Alpha virt. eigenvalues -- 0.91249 0.92390 0.93170 1.00903 1.02215
- Alpha virt. eigenvalues -- 1.09719 1.10984 1.13757 1.16460 1.17538
- Alpha virt. eigenvalues -- 1.18824 1.23283 1.24770 1.25204 1.30277
- Alpha virt. eigenvalues -- 1.36734 1.41884 1.44946 1.49228 1.49860
- Alpha virt. eigenvalues -- 1.56275 1.61438 1.70415 1.70852 1.74421
- Alpha virt. eigenvalues -- 1.78170 1.78498 1.89419 1.97468 2.03285
- Alpha virt. eigenvalues -- 2.09275 2.11347 2.12499 2.22896 2.25160
- Alpha virt. eigenvalues -- 2.28333 2.30714 2.43510 2.48290 2.48724
- Alpha virt. eigenvalues -- 2.48891 2.58125 2.58161 2.65253 2.67971
- Alpha virt. eigenvalues -- 2.73935 2.82117 2.85466 2.91785 2.98352
- Alpha virt. eigenvalues -- 3.05368 3.06330 3.13252 3.15566 3.21294
- Alpha virt. eigenvalues -- 3.29784 3.51653 3.83450 4.36003 4.51744
- Alpha virt. eigenvalues -- 4.54351 4.60110 4.75613 4.83255 5.16914
- Beta occ. eigenvalues -- -20.59150 -11.29334 -11.24155 -11.23898 -11.22758
- Beta occ. eigenvalues -- -11.21941 -11.21105 -1.40016 -1.15395 -1.02894
- Beta occ. eigenvalues -- -0.98846 -0.84754 -0.79120 -0.73031 -0.66122
- Beta occ. eigenvalues -- -0.61596 -0.60101 -0.59960 -0.58661 -0.55338
- Beta occ. eigenvalues -- -0.49595 -0.49359 -0.36522 -0.31949
- Beta virt. eigenvalues -- 0.13340 0.15069 0.19428 0.22217 0.25453
- Beta virt. eigenvalues -- 0.28992 0.31704 0.34239 0.39378 0.43292
- Beta virt. eigenvalues -- 0.47172 0.51976 0.54368 0.56065 0.70393
- Beta virt. eigenvalues -- 0.70932 0.72322 0.74277 0.81161 0.81625
- Beta virt. eigenvalues -- 0.82132 0.82558 0.83865 0.86174 0.90106
- Beta virt. eigenvalues -- 0.91157 0.93142 0.93651 0.94550 1.01535
- Beta virt. eigenvalues -- 1.02762 1.09886 1.11350 1.14916 1.16774
- Beta virt. eigenvalues -- 1.17730 1.19144 1.23535 1.23885 1.26288
- Beta virt. eigenvalues -- 1.31427 1.37336 1.42845 1.45586 1.50122
- Beta virt. eigenvalues -- 1.50153 1.56207 1.61447 1.70722 1.70766
- Beta virt. eigenvalues -- 1.74697 1.78399 1.84202 1.89520 2.01158
- Beta virt. eigenvalues -- 2.03256 2.10074 2.12364 2.13240 2.24507
- Beta virt. eigenvalues -- 2.26457 2.30087 2.31335 2.44390 2.48729
- Beta virt. eigenvalues -- 2.48812 2.48961 2.58789 2.60003 2.65517
- Beta virt. eigenvalues -- 2.69128 2.74677 2.83187 2.84483 2.92261
- Beta virt. eigenvalues -- 2.99059 3.06022 3.06892 3.13797 3.16306
- Beta virt. eigenvalues -- 3.23176 3.29861 3.52298 3.84240 4.35822
- Beta virt. eigenvalues -- 4.53045 4.54539 4.61822 4.75680 4.83935
- Beta virt. eigenvalues -- 5.17321
- Condensed to atoms (all electrons):
- Total atomic charges:
- 1
- 1 C 0.400557
- 2 C -0.221623
- 3 C -0.261688
- 4 O -0.767181
- 5 C -0.223459
- 6 C -0.221303
- 7 H 0.451951
- 8 H 0.220146
- 9 H 0.192528
- 10 C 0.011596
- 11 H 0.209349
- 12 H 0.209127
- Sum of Mulliken charges= 0.00000
- Atomic charges with hydrogens summed into heavy atoms:
- 1
- 1 C 0.400557
- 2 C -0.001477
- 3 C -0.069160
- 4 O -0.315230
- 5 C -0.014110
- 6 C -0.012176
- 7 H 0.000000
- 8 H 0.000000
- 9 H 0.000000
- 10 C 0.011596
- 11 H 0.000000
- 12 H 0.000000
- Sum of Mulliken charges= 0.00000
- Atomic-Atomic Spin Densities.
- 1 2 3 4 5 6
- 1 C -0.595619 -0.019642 -0.030976 0.066696 0.014210 0.015480
- 2 C -0.019642 0.687978 -0.009278 -0.003604 0.020768 0.000977
- 3 C -0.030976 -0.009278 0.694755 -0.002966 0.001116 0.019896
- 4 O 0.066696 -0.003604 -0.002966 -0.072081 -0.000344 -0.000300
- 5 C 0.014210 0.020768 0.001116 -0.000344 -0.716166 0.018420
- 6 C 0.015480 0.000977 0.019896 -0.000300 0.018420 -0.735138
- 7 H 0.000784 0.000382 -0.000246 0.000243 -0.000006 -0.000023
- 8 H -0.001859 -0.008466 0.000386 -0.000154 -0.000029 -0.000223
- 9 H -0.002309 0.000295 -0.008182 -0.000248 -0.000240 -0.000071
- 10 C -0.013547 -0.023708 -0.025147 -0.000108 -0.039466 -0.033209
- 11 H -0.000458 -0.005203 0.000101 -0.000002 0.014259 -0.000594
- 12 H -0.000512 0.000115 -0.006110 -0.000002 -0.000602 0.014945
- 7 8 9 10 11 12
- 1 C 0.000784 -0.001859 -0.002309 -0.013547 -0.000458 -0.000512
- 2 C 0.000382 -0.008466 0.000295 -0.023708 -0.005203 0.000115
- 3 C -0.000246 0.000386 -0.008182 -0.025147 0.000101 -0.006110
- 4 O 0.000243 -0.000154 -0.000248 -0.000108 -0.000002 -0.000002
- 5 C -0.000006 -0.000029 -0.000240 -0.039466 0.014259 -0.000602
- 6 C -0.000023 -0.000223 -0.000071 -0.033209 -0.000594 0.014945
- 7 H 0.000816 0.000025 -0.000007 0.000038 0.000000 0.000001
- 8 H 0.000025 -0.024583 0.000035 0.002291 0.000972 0.000003
- 9 H -0.000007 0.000035 -0.024664 0.002484 0.000003 0.001089
- 10 C 0.000038 0.002291 0.002484 1.784142 -0.005159 -0.005122
- 11 H 0.000000 0.000972 0.000003 -0.005159 0.051272 0.000002
- 12 H 0.000001 0.000003 0.001089 -0.005122 0.000002 0.053493
- Total atomic spin densities:
- 1
- 1 C -0.567754
- 2 C 0.640613
- 3 C 0.633349
- 4 O -0.012869
- 5 C -0.688080
- 6 C -0.699840
- 7 H 0.002009
- 8 H -0.031600
- 9 H -0.031814
- 10 C 1.643490
- 11 H 0.055193
- 12 H 0.057301
- Sum of Mulliken spin densities= 1.00000
- Isotropic Fermi Contact Couplings
- Atom a.u. MegaHertz Gauss 10(-4) cm-1
- 1 C(13) -0.10878 -122.29359 -43.63741 -40.79275
- 2 C(13) 0.14091 158.40383 56.52244 52.83783
- 3 C(13) 0.14362 161.45175 57.61002 53.85451
- 4 O(17) -0.02036 12.34386 4.40460 4.11747
- 5 C(13) -0.10763 -120.99710 -43.17479 -40.36029
- 6 C(13) -0.10910 -122.65223 -43.76538 -40.91238
- 7 H 0.00080 3.56448 1.27190 1.18898
- 8 H -0.01069 -47.79889 -17.05584 -15.94399
- 9 H -0.01053 -47.05005 -16.78863 -15.69421
- 10 C(13) 0.50525 567.99460 202.67465 189.46261
- 11 H 0.02241 100.15105 35.73639 33.40679
- 12 H 0.02324 103.88070 37.06723 34.65087
- Electronic spatial extent (au): <R**2>= 618.2756
- Charge= 0.0000 electrons
- Dipole moment (Debye):
- X= -0.2258 Y= 1.4685 Z= 0.0011 Tot= 1.4857
- Exact polarizability: 79.552 -1.375 79.229 0.000 0.001 22.805
- Approx polarizability: 59.264 -0.506 60.229 0.001 0.000 24.736
- PrsmSu: requested number of processors reduced to: 4 ShMem 1 Linda.
- Full mass-weighted force constant matrix:
- Low frequencies --- -3.6881 -3.1237 -1.9641 -0.0007 -0.0007 0.0002
- Low frequencies --- 278.9499 372.6474 420.3804
- Harmonic frequencies (cm**-1), IR intensities (KM/Mole),
- Raman scattering activities (A**4/AMU), Raman depolarization ratios,
- reduced masses (AMU), force constants (mDyne/A) and normal coordinates:
- 1 2 3
- ?A ?A ?A
- Frequencies -- 278.9499 372.6474 420.3803
- Red. masses -- 5.5276 1.1197 4.0175
- Frc consts -- 0.2534 0.0916 0.4183
- IR Inten -- 0.2777 138.1525 11.4699
- Raman Activ -- 0.0000 0.0000 0.0000
- Depolar -- 0.0000 0.0000 0.0000
- Atom AN X Y Z X Y Z X Y Z
- 1 6 0.00 0.00 0.15 0.00 0.00 0.00 0.01 0.21 0.00
- 2 6 0.00 0.00 0.30 0.00 0.00 -0.03 -0.05 0.18 0.00
- 3 6 0.00 0.00 0.30 0.00 0.00 0.00 0.04 0.19 0.00
- 4 8 0.00 0.00 -0.28 0.00 0.00 0.08 0.04 -0.31 0.00
- 5 6 0.00 0.00 -0.03 0.00 0.00 -0.01 -0.10 -0.05 0.00
- 6 6 0.00 0.00 -0.03 0.00 0.00 0.00 0.10 -0.03 0.00
- 7 1 0.00 0.00 -0.54 0.00 0.00 -0.99 -0.40 -0.49 0.00
- 8 1 0.00 0.00 0.39 0.00 0.00 -0.08 -0.23 0.28 0.00
- 9 1 0.00 0.00 0.41 0.00 0.00 0.06 0.17 0.27 0.00
- 10 6 0.00 0.00 -0.31 0.00 0.00 0.01 -0.01 -0.08 0.00
- 11 1 0.00 0.00 -0.09 0.00 0.00 -0.03 -0.22 -0.12 0.00
- 12 1 0.00 0.00 -0.09 0.00 0.00 0.01 0.23 -0.11 0.00
- 4 5 6
- ?A ?A ?A
- Frequencies -- 481.7446 559.6385 570.4637
- Red. masses -- 3.1459 2.8368 8.1493
- Frc consts -- 0.4302 0.5235 1.5625
- IR Inten -- 0.2230 19.8567 0.5870
- Raman Activ -- 0.0000 0.0000 0.0000
- Depolar -- 0.0000 0.0000 0.0000
- Atom AN X Y Z X Y Z X Y Z
- 1 6 0.00 0.00 -0.01 0.00 0.00 0.21 0.28 0.00 0.00
- 2 6 0.00 0.00 -0.22 0.00 0.00 0.04 -0.07 -0.19 0.00
- 3 6 0.00 0.00 0.22 0.00 0.00 0.04 -0.08 0.16 0.00
- 4 8 0.00 0.00 -0.01 0.00 0.00 -0.07 0.42 0.03 0.00
- 5 6 0.00 0.00 0.22 0.00 0.00 -0.15 -0.13 -0.15 0.00
- 6 6 0.00 0.00 -0.22 0.00 0.00 -0.16 -0.14 0.14 0.00
- 7 1 0.00 0.00 0.10 0.00 0.00 -0.04 0.40 0.01 0.00
- 8 1 0.00 0.00 -0.41 0.00 0.00 -0.34 -0.34 -0.03 0.00
- 9 1 0.00 0.00 0.44 0.00 0.00 -0.35 -0.34 0.00 0.00
- 10 6 0.00 0.00 0.00 0.00 0.00 0.25 -0.41 0.00 0.00
- 11 1 0.00 0.00 0.46 0.00 0.00 -0.55 0.09 -0.01 0.00
- 12 1 0.00 0.00 -0.46 0.00 0.00 -0.55 0.07 0.03 0.00
- 7 8 9
- ?A ?A ?A
- Frequencies -- 653.7664 740.0454 844.3321
- Red. masses -- 7.0134 5.4441 6.2192
- Frc consts -- 1.7661 1.7567 2.6122
- IR Inten -- 0.2034 0.4489 40.5967
- Raman Activ -- 0.0000 0.0000 0.0000
- Depolar -- 0.0000 0.0000 0.0000
- Atom AN X Y Z X Y Z X Y Z
- 1 6 0.00 0.11 0.00 0.00 0.00 0.43 -0.01 -0.01 0.00
- 2 6 0.26 0.20 0.00 0.00 0.00 -0.20 -0.12 0.10 0.00
- 3 6 -0.27 0.19 0.00 0.00 0.00 -0.20 -0.11 -0.10 0.00
- 4 8 0.00 0.10 0.00 0.00 0.00 -0.06 0.30 0.01 0.00
- 5 6 0.29 -0.24 0.00 0.00 0.00 0.20 -0.19 0.27 0.00
- 6 6 -0.29 -0.26 0.00 0.00 0.00 0.19 -0.18 -0.28 0.00
- 7 1 0.06 0.12 0.00 0.00 0.00 -0.07 0.21 -0.04 0.00
- 8 1 0.15 0.26 0.00 0.00 0.00 -0.56 -0.03 0.06 0.00
- 9 1 -0.15 0.25 0.00 0.00 0.00 -0.52 -0.03 -0.07 0.00
- 10 6 0.00 -0.12 0.00 0.00 0.00 -0.23 0.29 0.01 0.00
- 11 1 0.16 -0.32 0.00 0.00 0.00 -0.06 -0.49 0.09 0.00
- 12 1 -0.16 -0.33 0.00 0.00 0.00 -0.06 -0.49 -0.11 0.00
- 10 11 12
- ?A ?A ?A
- Frequencies -- 913.8557 950.4719 1026.1299
- Red. masses -- 1.4592 1.3522 1.1786
- Frc consts -- 0.7180 0.7198 0.7312
- IR Inten -- 63.4492 21.6725 1.7938
- Raman Activ -- 0.0000 0.0000 0.0000
- Depolar -- 0.0000 0.0000 0.0000
- Atom AN X Y Z X Y Z X Y Z
- 1 6 0.00 0.00 -0.11 0.00 0.00 -0.08 0.00 0.00 -0.03
- 2 6 0.00 0.00 0.02 0.00 0.00 0.12 0.00 0.00 -0.03
- 3 6 0.00 0.00 0.13 0.00 0.00 -0.03 0.00 0.00 -0.05
- 4 8 0.00 0.00 0.03 0.00 0.00 0.01 0.00 0.00 0.00
- 5 6 0.00 0.00 0.02 0.00 0.00 0.09 0.00 0.00 0.04
- 6 6 0.00 0.00 0.08 0.00 0.00 -0.01 0.00 0.00 0.10
- 7 1 0.00 0.00 -0.02 0.00 0.00 0.06 0.00 0.00 0.01
- 8 1 0.00 0.00 -0.12 0.00 0.00 -0.77 0.00 0.00 0.35
- 9 1 0.00 0.00 -0.88 0.00 0.00 0.24 0.00 0.00 0.40
- 10 6 0.00 0.00 -0.06 0.00 0.00 -0.03 0.00 0.00 0.00
- 11 1 0.00 0.00 -0.05 0.00 0.00 -0.56 0.00 0.00 -0.38
- 12 1 0.00 0.00 -0.41 0.00 0.00 0.10 0.00 0.00 -0.75
- 13 14 15
- ?A ?A ?A
- Frequencies -- 1032.5409 1094.6456 1118.6517
- Red. masses -- 6.5759 1.3033 2.5436
- Frc consts -- 4.1307 0.9201 1.8754
- IR Inten -- 0.8848 0.0208 53.8089
- Raman Activ -- 0.0000 0.0000 0.0000
- Depolar -- 0.0000 0.0000 0.0000
- Atom AN X Y Z X Y Z X Y Z
- 1 6 -0.05 -0.03 0.00 0.00 0.00 0.00 0.04 -0.11 0.00
- 2 6 0.11 0.42 0.00 0.00 0.00 -0.08 -0.10 0.00 0.00
- 3 6 0.19 -0.38 0.00 0.00 0.00 0.05 0.15 0.11 0.00
- 4 8 0.08 -0.01 0.00 0.00 0.00 0.00 -0.04 -0.03 0.00
- 5 6 0.02 0.02 0.00 0.00 0.00 0.11 0.09 0.16 0.00
- 6 6 -0.03 0.01 0.00 0.00 0.00 -0.08 -0.14 -0.07 0.00
- 7 1 0.14 0.02 0.00 0.00 0.00 -0.01 0.17 0.06 0.00
- 8 1 0.06 0.47 0.00 0.00 0.00 0.50 -0.10 0.00 0.00
- 9 1 0.17 -0.40 0.00 0.00 0.00 -0.21 0.53 0.34 0.00
- 10 6 -0.35 -0.04 0.00 0.00 0.00 0.00 -0.08 -0.11 0.00
- 11 1 -0.14 -0.06 0.00 0.00 0.00 -0.70 0.48 0.40 0.00
- 12 1 -0.17 0.07 0.00 0.00 0.00 0.42 0.01 -0.17 0.00
- 16 17 18
- ?A ?A ?A
- Frequencies -- 1130.9916 1212.1199 1247.7650
- Red. masses -- 1.8457 1.4773 1.0868
- Frc consts -- 1.3910 1.2788 0.9969
- IR Inten -- 16.6878 50.4333 20.1299
- Raman Activ -- 0.0000 0.0000 0.0000
- Depolar -- 0.0000 0.0000 0.0000
- Atom AN X Y Z X Y Z X Y Z
- 1 6 -0.01 0.06 0.00 -0.02 0.11 0.00 -0.03 0.01 0.00
- 2 6 0.11 -0.04 0.00 0.01 -0.07 0.00 0.02 -0.03 0.00
- 3 6 -0.05 0.00 0.00 0.00 -0.08 0.00 0.03 0.02 0.00
- 4 8 0.00 0.01 0.00 0.03 0.04 0.00 0.02 0.00 0.00
- 5 6 -0.09 0.10 0.00 0.00 -0.04 0.00 -0.01 -0.03 0.00
- 6 6 0.06 -0.14 0.00 0.01 -0.08 0.00 -0.02 0.02 0.00
- 7 1 -0.07 -0.02 0.00 -0.48 -0.19 0.00 -0.04 -0.03 0.00
- 8 1 0.59 -0.32 0.00 -0.31 0.10 0.00 0.47 -0.29 0.00
- 9 1 0.04 0.05 0.00 0.28 0.07 0.00 0.46 0.28 0.00
- 10 6 -0.12 0.05 0.00 -0.02 0.08 0.00 -0.03 0.00 0.00
- 11 1 0.07 0.21 0.00 0.54 0.27 0.00 -0.30 -0.21 0.00
- 12 1 0.52 -0.39 0.00 -0.35 0.12 0.00 -0.44 0.25 0.00
- 19 20 21
- ?A ?A ?A
- Frequencies -- 1285.1859 1345.7356 1375.4068
- Red. masses -- 1.4341 3.0782 1.2809
- Frc consts -- 1.3956 3.2844 1.4277
- IR Inten -- 132.1065 60.7480 18.3899
- Raman Activ -- 0.0000 0.0000 0.0000
- Depolar -- 0.0000 0.0000 0.0000
- Atom AN X Y Z X Y Z X Y Z
- 1 6 0.05 0.03 0.00 0.34 0.05 0.00 -0.03 0.04 0.00
- 2 6 0.07 -0.02 0.00 0.07 -0.03 0.00 -0.02 0.05 0.00
- 3 6 -0.05 -0.03 0.00 0.09 0.02 0.00 -0.01 0.04 0.00
- 4 8 -0.06 -0.05 0.00 -0.16 0.01 0.00 0.00 -0.03 0.00
- 5 6 -0.07 -0.02 0.00 -0.06 0.08 0.00 -0.06 -0.03 0.00
- 6 6 0.04 -0.04 0.00 -0.05 -0.10 0.00 0.07 -0.01 0.00
- 7 1 0.73 0.30 0.00 -0.35 -0.07 0.00 0.36 0.13 0.00
- 8 1 -0.32 0.21 0.00 0.01 0.03 0.00 0.33 -0.15 0.00
- 9 1 0.37 0.23 0.00 -0.42 -0.31 0.00 -0.35 -0.16 0.00
- 10 6 -0.01 0.09 0.00 -0.04 -0.02 0.00 0.01 -0.09 0.00
- 11 1 -0.06 -0.01 0.00 -0.34 -0.07 0.00 0.49 0.31 0.00
- 12 1 -0.10 0.03 0.00 -0.53 0.15 0.00 -0.39 0.25 0.00
- 22 23 24
- ?A ?A ?A
- Frequencies -- 1572.7353 1617.4539 1848.9448
- Red. masses -- 3.6428 3.0507 8.2269
- Frc consts -- 5.3088 4.7023 16.5706
- IR Inten -- 36.9143 78.3634 88.7899
- Raman Activ -- 0.0000 0.0000 0.0000
- Depolar -- 0.0000 0.0000 0.0000
- Atom AN X Y Z X Y Z X Y Z
- 1 6 -0.05 -0.21 0.00 0.21 -0.06 0.00 -0.23 -0.05 0.00
- 2 6 0.21 0.00 0.00 -0.01 0.13 0.00 0.40 -0.09 0.00
- 3 6 -0.17 0.08 0.00 -0.12 -0.11 0.00 0.38 0.15 0.00
- 4 8 0.03 0.06 0.00 -0.04 0.02 0.00 0.01 0.00 0.00
- 5 6 -0.07 0.14 0.00 -0.17 -0.11 0.00 -0.36 -0.12 0.00
- 6 6 0.19 0.04 0.00 -0.09 0.15 0.00 -0.31 0.08 0.00
- 7 1 -0.39 -0.14 0.00 -0.25 -0.08 0.00 0.01 0.01 0.00
- 8 1 -0.39 0.37 0.00 0.34 -0.03 0.00 -0.20 0.29 0.00
- 9 1 0.11 0.29 0.00 0.48 0.23 0.00 -0.23 -0.22 0.00
- 10 6 -0.05 -0.21 0.00 0.13 -0.06 0.00 0.13 0.02 0.00
- 11 1 -0.12 0.15 0.00 0.39 0.23 0.00 0.15 0.23 0.00
- 12 1 -0.27 0.32 0.00 0.36 -0.08 0.00 0.11 -0.18 0.00
- 25 26 27
- ?A ?A ?A
- Frequencies -- 1912.6582 3218.0216 3255.4287
- Red. masses -- 8.4371 1.0922 1.0895
- Frc consts -- 18.1853 6.6640 6.8026
- IR Inten -- 15.1995 9.4260 1.4522
- Raman Activ -- 0.0000 0.0000 0.0000
- Depolar -- 0.0000 0.0000 0.0000
- Atom AN X Y Z X Y Z X Y Z
- 1 6 -0.03 0.46 0.00 0.00 0.00 0.00 0.00 0.00 0.00
- 2 6 0.12 -0.23 0.00 0.00 0.00 0.00 -0.03 -0.06 0.00
- 3 6 -0.06 -0.23 0.00 0.04 -0.07 0.00 0.00 0.00 0.00
- 4 8 -0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00
- 5 6 0.10 0.23 0.00 0.00 0.00 0.00 -0.03 0.05 0.00
- 6 6 -0.17 0.25 0.00 0.00 0.01 0.00 0.00 -0.01 0.00
- 7 1 0.31 0.12 0.00 -0.01 0.00 0.00 0.00 0.00 0.00
- 8 1 -0.20 -0.09 0.00 -0.02 -0.03 0.00 0.37 0.65 0.00
- 9 1 0.18 -0.13 0.00 -0.50 0.84 0.00 -0.03 0.05 0.00
- 10 6 0.03 -0.42 0.00 0.00 0.00 0.00 0.00 0.00 0.00
- 11 1 -0.22 0.07 0.00 -0.01 0.02 0.00 0.33 -0.56 0.00
- 12 1 0.25 0.05 0.00 -0.08 -0.15 0.00 0.04 0.07 0.00
- 28 29 30
- ?A ?A ?A
- Frequencies -- 3263.7842 3270.1383 3760.7869
- Red. masses -- 1.0949 1.0991 1.0658
- Frc consts -- 6.8715 6.9248 8.8811
- IR Inten -- 2.6162 2.2963 65.8475
- Raman Activ -- 0.0000 0.0000 0.0000
- Depolar -- 0.0000 0.0000 0.0000
- Atom AN X Y Z X Y Z X Y Z
- 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
- 2 6 -0.01 -0.01 0.00 -0.03 -0.05 0.00 0.00 0.00 0.00
- 3 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00
- 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.06 0.00
- 5 6 0.00 0.00 0.00 0.04 -0.06 0.00 0.00 0.00 0.00
- 6 6 0.04 0.08 0.00 0.00 -0.01 0.00 0.00 0.00 0.00
- 7 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.40 0.91 0.00
- 8 1 0.06 0.10 0.00 0.32 0.56 0.00 0.00 0.00 0.00
- 9 1 0.08 -0.13 0.00 -0.01 0.01 0.00 0.00 0.00 0.00
- 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
- 11 1 0.00 0.00 0.00 -0.39 0.65 0.00 0.00 0.00 0.00
- 12 1 -0.47 -0.86 0.00 0.04 0.07 0.00 0.00 0.00 0.00
-
- Temperature 298.150 Kelvin. Pressure 1.00000 Atm.
- Zero-point correction= 0.096538 (Hartree/Particle)
- Thermal correction to Energy= 0.101640
- Thermal correction to Enthalpy= 0.102585
- Thermal correction to Gibbs Free Energy= 0.067234
- Sum of electronic and zero-point Energies= -305.683958
- Sum of electronic and thermal Energies= -305.678856
- Sum of electronic and thermal Enthalpies= -305.677911
- Sum of electronic and thermal Free Energies= -305.713262
-
- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
- Internal Forces: Max 0.000103064 RMS 0.000018655
- Step number 1 out of a maximum of 61
- All quantities printed in internal units (Hartrees-Bohrs-Radians)
- Second derivative matrix not updated -- analytic derivatives used.
- Eigenvalues --- 0.00713 0.01970 0.02286 0.02365 0.02629
- Eigenvalues --- 0.03525 0.04062 0.04247 0.04382 0.11154
- Eigenvalues --- 0.11833 0.12211 0.13070 0.17128 0.18365
- Eigenvalues --- 0.18896 0.20073 0.22070 0.29065 0.36633
- Eigenvalues --- 0.37459 0.37536 0.37620 0.42352 0.51105
- Eigenvalues --- 0.52476 0.53523 0.58512 0.64027 0.64832
- Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
- Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
- Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
- Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
- Eigenvalues --- 1000.00000
- Angle between quadratic step and forces= 54.30 degrees.
- Linear search not attempted -- first point.
- Iteration 1 RMS(Cart)= 0.00022447 RMS(Int)= 0.00000007
- Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000003
- Variable Old X -DE/DX Delta X Delta X Delta X New X
- (Linear) (Quad) (Total)
- R1 2.60416 0.00000 0.00000 0.00003 0.00003 2.60418
- R2 2.59282 0.00000 0.00000 -0.00008 -0.00008 2.59274
- R3 2.58465 0.00010 0.00000 0.00029 0.00029 2.58494
- R4 2.58172 0.00000 0.00000 -0.00004 -0.00004 2.58168
- R5 2.05244 0.00000 0.00000 0.00000 0.00000 2.05244
- R6 2.60218 0.00003 0.00000 0.00011 0.00011 2.60229
- R7 2.05820 0.00000 0.00000 -0.00002 -0.00002 2.05819
- R8 1.83905 0.00001 0.00000 0.00002 0.00002 1.83907
- R9 2.57260 0.00002 0.00000 0.00008 0.00008 2.57268
- R10 2.05231 0.00000 0.00000 0.00000 0.00000 2.05231
- R11 2.55309 -0.00003 0.00000 -0.00010 -0.00010 2.55299
- R12 2.05234 0.00001 0.00000 0.00002 0.00002 2.05236
- A1 2.10239 0.00002 0.00000 0.00012 0.00012 2.10251
- A2 2.03642 -0.00001 0.00000 -0.00009 -0.00009 2.03633
- A3 2.14437 -0.00001 0.00000 -0.00003 -0.00003 2.14435
- A4 2.09254 -0.00001 0.00000 -0.00004 -0.00004 2.09250
- A5 2.07127 0.00001 0.00000 0.00001 0.00001 2.07128
- A6 2.11937 0.00000 0.00000 0.00003 0.00003 2.11940
- A7 2.09359 -0.00001 0.00000 -0.00009 -0.00009 2.09350
- A8 2.09653 0.00001 0.00000 0.00012 0.00012 2.09665
- A9 2.09307 0.00000 0.00000 -0.00003 -0.00003 2.09304
- A10 1.89534 -0.00001 0.00000 -0.00011 -0.00011 1.89524
- A11 2.05893 -0.00001 0.00000 -0.00005 -0.00005 2.05888
- A12 2.09997 0.00001 0.00000 0.00007 0.00007 2.10004
- A13 2.12429 0.00000 0.00000 -0.00001 -0.00001 2.12427
- A14 2.05539 0.00000 0.00000 -0.00001 -0.00001 2.05538
- A15 2.09860 0.00000 0.00000 0.00001 0.00001 2.09861
- A16 2.12920 0.00000 0.00000 0.00000 0.00000 2.12920
- A17 2.16354 0.00001 0.00000 0.00008 0.00008 2.16361
- D1 0.00029 -0.00001 0.00000 -0.00029 -0.00029 0.00000
- D2 3.14116 0.00001 0.00000 0.00043 0.00043 3.14159
- D3 -3.14098 -0.00002 0.00000 -0.00061 -0.00061 -3.14159
- D4 -0.00011 0.00000 0.00000 0.00011 0.00011 0.00000
- D5 0.00013 -0.00001 0.00000 -0.00013 -0.00013 0.00000
- D6 -3.14098 -0.00002 0.00000 -0.00062 -0.00062 -3.14159
- D7 3.14138 0.00001 0.00000 0.00021 0.00021 3.14159
- D8 0.00027 0.00000 0.00000 -0.00027 -0.00027 0.00000
- D9 3.14131 0.00001 0.00000 0.00029 0.00029 3.14159
- D10 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000
- D11 -0.00070 0.00002 0.00000 0.00070 0.00070 0.00000
- D12 3.14135 0.00000 0.00000 0.00024 0.00024 3.14159
- D13 -3.14155 0.00000 0.00000 -0.00004 -0.00004 -3.14159
- D14 0.00050 -0.00002 0.00000 -0.00050 -0.00050 0.00000
- D15 -0.00012 0.00001 0.00000 0.00012 0.00012 0.00000
- D16 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159
- D17 3.14099 0.00002 0.00000 0.00061 0.00061 3.14159
- D18 -0.00050 0.00001 0.00000 0.00050 0.00050 0.00000
- D19 0.00073 -0.00002 0.00000 -0.00073 -0.00073 0.00000
- D20 -3.14133 0.00000 0.00000 -0.00027 -0.00027 -3.14159
- D21 -0.00032 0.00000 0.00000 0.00032 0.00032 0.00000
- D22 3.14116 0.00001 0.00000 0.00044 0.00044 3.14159
- Item Value Threshold Converged?
- Maximum Force 0.000103 0.000450 YES
- RMS Force 0.000019 0.000300 YES
- Maximum Displacement 0.000833 0.001800 YES
- RMS Displacement 0.000224 0.001200 YES
- Optimization completed.
- -- Stationary point found.
- ----------------------------
- ! Optimized Parameters !
- ! (Angstroms and Degrees) !
- ------------------------ -------------------------
- ! Name Definition Value Derivative Info. !
- -----------------------------------------------------------------------------
- ! R1 R(1,2) 1.3781 -DE/DX = 0. !
- ! R2 R(1,3) 1.3721 -DE/DX = 0. !
- ! R3 R(1,4) 1.3677 -DE/DX = 0.0001 !
- ! R4 R(2,5) 1.3662 -DE/DX = 0. !
- ! R5 R(2,8) 1.0861 -DE/DX = 0. !
- ! R6 R(3,6) 1.377 -DE/DX = 0. !
- ! R7 R(3,9) 1.0892 -DE/DX = 0. !
- ! R8 R(4,7) 0.9732 -DE/DX = 0. !
- ! R9 R(5,10) 1.3614 -DE/DX = 0. !
- ! R10 R(5,11) 1.086 -DE/DX = 0. !
- ! R11 R(6,10) 1.351 -DE/DX = 0. !
- ! R12 R(6,12) 1.0861 -DE/DX = 0. !
- ! A1 A(2,1,3) 120.4579 -DE/DX = 0. !
- ! A2 A(2,1,4) 116.6785 -DE/DX = 0. !
- ! A3 A(3,1,4) 122.8636 -DE/DX = 0. !
- ! A4 A(1,2,5) 119.8939 -DE/DX = 0. !
- ! A5 A(1,2,8) 118.6751 -DE/DX = 0. !
- ! A6 A(5,2,8) 121.431 -DE/DX = 0. !
- ! A7 A(1,3,6) 119.9536 -DE/DX = 0. !
- ! A8 A(1,3,9) 120.1224 -DE/DX = 0. !
- ! A9 A(6,3,9) 119.924 -DE/DX = 0. !
- ! A10 A(1,4,7) 108.5952 -DE/DX = 0. !
- ! A11 A(2,5,10) 117.9679 -DE/DX = 0. !
- ! A12 A(2,5,11) 120.3194 -DE/DX = 0. !
- ! A13 A(10,5,11) 121.7126 -DE/DX = 0. !
- ! A14 A(3,6,10) 117.7651 -DE/DX = 0. !
- ! A15 A(3,6,12) 120.2409 -DE/DX = 0. !
- ! A16 A(10,6,12) 121.994 -DE/DX = 0. !
- ! A17 A(5,10,6) 123.9616 -DE/DX = 0. !
- ! D1 D(3,1,2,5) 0.0167 -DE/DX = 0. !
- ! D2 D(3,1,2,8) 179.9754 -DE/DX = 0. !
- ! D3 D(4,1,2,5) -179.9648 -DE/DX = 0. !
- ! D4 D(4,1,2,8) -0.0062 -DE/DX = 0. !
- ! D5 D(2,1,3,6) 0.0074 -DE/DX = 0. !
- ! D6 D(2,1,3,9) -179.9647 -DE/DX = 0. !
- ! D7 D(4,1,3,6) 179.9877 -DE/DX = 0. !
- ! D8 D(4,1,3,9) 0.0157 -DE/DX = 0. !
- ! D9 D(2,1,4,7) 179.9836 -DE/DX = 0. !
- ! D10 D(3,1,4,7) 0.0026 -DE/DX = 0. !
- ! D11 D(1,2,5,10) -0.04 -DE/DX = 0. !
- ! D12 D(1,2,5,11) 179.9864 -DE/DX = 0. !
- ! D13 D(8,2,5,10) -179.9975 -DE/DX = 0. !
- ! D14 D(8,2,5,11) 0.0288 -DE/DX = 0. !
- ! D15 D(1,3,6,10) -0.0069 -DE/DX = 0. !
- ! D16 D(1,3,6,12) 179.9995 -DE/DX = 0. !
- ! D17 D(9,3,6,10) 179.9652 -DE/DX = 0. !
- ! D18 D(9,3,6,12) -0.0284 -DE/DX = 0. !
- ! D19 D(2,5,10,6) 0.042 -DE/DX = 0. !
- ! D20 D(11,5,10,6) -179.9847 -DE/DX = 0. !
- ! D21 D(3,6,10,5) -0.0184 -DE/DX = 0. !
- ! D22 D(12,6,10,5) 179.9751 -DE/DX = 0. !
- -----------------------------------------------------------------------------
- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
-
-
- Test job not archived.
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-
-
- IT'S WHAT YOU LEARN AFTER YOU KNOW IT ALL
- THAT COUNTS.
- Job cpu time: 0 days 4 hours 39 minutes 36.6 seconds.
- File lengths (MBytes): RWF= 2576 Int= 0 D2E= 0 Chk= 4 Scr= 1
- Normal termination of Gaussian 98.
-