Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7252. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 19-Nov-2017 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %chk=H:\y3com\exercise (2)\13pm6run.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfpr int ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.60148 -0.70674 -0.00005 C 1.26334 0.63481 0. C 0.16248 1.45915 -0.00031 H -0.99547 -1.23244 0.9028 H 2.31313 0.9313 0.00028 H 0.15113 2.54994 -0.00003 H -0.99568 -1.234 -0.90195 O 0.83416 -0.72927 0. O -1.0262 0.65873 -0.00106 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.1166 estimate D2E/DX2 ! ! R2 R(1,7) 1.1166 estimate D2E/DX2 ! ! R3 R(1,8) 1.4358 estimate D2E/DX2 ! ! R4 R(1,9) 1.43 estimate D2E/DX2 ! ! R5 R(2,3) 1.3753 estimate D2E/DX2 ! ! R6 R(2,5) 1.0909 estimate D2E/DX2 ! ! R7 R(2,8) 1.43 estimate D2E/DX2 ! ! R8 R(3,6) 1.0909 estimate D2E/DX2 ! ! R9 R(3,9) 1.4331 estimate D2E/DX2 ! ! A1 A(4,1,7) 107.8319 estimate D2E/DX2 ! ! A2 A(4,1,8) 110.2065 estimate D2E/DX2 ! ! A3 A(4,1,9) 110.2024 estimate D2E/DX2 ! ! A4 A(7,1,8) 110.2189 estimate D2E/DX2 ! ! A5 A(7,1,9) 110.2101 estimate D2E/DX2 ! ! A6 A(8,1,9) 108.1768 estimate D2E/DX2 ! ! A7 A(3,2,5) 127.4024 estimate D2E/DX2 ! ! A8 A(3,2,8) 109.3612 estimate D2E/DX2 ! ! A9 A(5,2,8) 123.2364 estimate D2E/DX2 ! ! A10 A(2,3,6) 127.423 estimate D2E/DX2 ! ! A11 A(2,3,9) 109.2186 estimate D2E/DX2 ! ! A12 A(6,3,9) 123.3584 estimate D2E/DX2 ! ! A13 A(1,8,2) 106.5664 estimate D2E/DX2 ! ! A14 A(1,9,3) 106.6769 estimate D2E/DX2 ! ! D1 D(4,1,8,2) -120.4998 estimate D2E/DX2 ! ! D2 D(7,1,8,2) 120.5996 estimate D2E/DX2 ! ! D3 D(9,1,8,2) 0.0415 estimate D2E/DX2 ! ! D4 D(4,1,9,3) 120.4892 estimate D2E/DX2 ! ! D5 D(7,1,9,3) -120.6182 estimate D2E/DX2 ! ! D6 D(8,1,9,3) -0.0546 estimate D2E/DX2 ! ! D7 D(5,2,3,6) -0.0199 estimate D2E/DX2 ! ! D8 D(5,2,3,9) 179.9817 estimate D2E/DX2 ! ! D9 D(8,2,3,6) 179.976 estimate D2E/DX2 ! ! D10 D(8,2,3,9) -0.0224 estimate D2E/DX2 ! ! D11 D(3,2,8,1) -0.0119 estimate D2E/DX2 ! ! D12 D(5,2,8,1) 179.9842 estimate D2E/DX2 ! ! D13 D(2,3,9,1) 0.0478 estimate D2E/DX2 ! ! D14 D(6,3,9,1) -179.9507 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 47 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.601481 -0.706744 -0.000047 2 6 0 1.263342 0.634807 0.000000 3 6 0 0.162485 1.459147 -0.000312 4 1 0 -0.995470 -1.232437 0.902799 5 1 0 2.313129 0.931295 0.000282 6 1 0 0.151128 2.549943 -0.000030 7 1 0 -0.995683 -1.234003 -0.901949 8 8 0 0.834160 -0.729269 -0.000002 9 8 0 -1.026202 0.658727 -0.001057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.297243 0.000000 3 C 2.296677 1.375290 0.000000 4 H 1.116562 3.066574 3.066120 0.000000 5 H 3.343370 1.090852 2.214475 4.055009 0.000000 6 H 3.342518 2.214671 1.090855 4.054156 2.700791 7 H 1.116613 3.067435 3.067142 1.804749 4.055955 8 O 1.435817 1.430000 2.289172 2.101374 2.223696 9 O 1.430000 2.289669 1.433055 2.096283 3.350437 6 7 8 9 6 H 0.000000 7 H 4.055475 0.000000 8 O 3.349591 2.101568 0.000000 9 O 2.227735 2.096417 2.321094 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.172277 -0.007611 0.000251 2 6 0 1.024472 -0.679637 -0.000045 3 6 0 1.014090 0.695615 0.000152 4 1 0 -1.829169 -0.012630 0.903124 5 1 0 1.896010 -1.335670 -0.000043 6 1 0 1.875386 1.365042 0.000643 7 1 0 -1.830623 -0.012743 -0.901624 8 8 0 -0.321041 -1.163884 -0.000167 9 8 0 -0.342623 1.157109 -0.000365 --------------------------------------------------------------------- Rotational constants (GHZ): 8.4591580 8.3509954 4.3202903 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.215282537876 -0.014382992957 0.000475108183 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 1.935971108867 -1.284327009214 -0.000084440318 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 1.916351796158 1.314521158090 0.000286588328 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H4 Shell 4 S 6 bf 13 - 13 -3.456628504784 -0.023867840563 1.706657208799 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H5 Shell 5 S 6 bf 14 - 14 3.582938769174 -2.524050597391 -0.000080599055 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 15 - 15 3.543966246880 2.579555718188 0.001215965357 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H7 Shell 7 S 6 bf 16 - 16 -3.459375351229 -0.024080033887 -1.703822444966 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O8 Shell 8 SP 6 bf 17 - 20 -0.606679063130 -2.199422940287 -0.000315277324 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O9 Shell 9 SP 6 bf 21 - 24 -0.647463857237 2.186619917554 -0.000688931088 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 There are 24 symmetry adapted cartesian basis functions of A symmetry. There are 24 symmetry adapted basis functions of A symmetry. 24 basis functions, 144 primitive gaussians, 24 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 116.5365896243 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 24 RedAO= F EigKep= 0.00D+00 NBF= 24 NBsUse= 24 1.00D-04 EigRej= 0.00D+00 NBFU= 24 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=888082. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772242626482E-01 A.U. after 14 cycles NFock= 13 Conv=0.45D-08 -V/T= 0.9949 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17333 -1.06874 -0.97594 -0.88352 -0.80024 Alpha occ. eigenvalues -- -0.65899 -0.62485 -0.59121 -0.58408 -0.50573 Alpha occ. eigenvalues -- -0.49324 -0.46052 -0.45565 -0.32337 Alpha virt. eigenvalues -- 0.01872 0.04459 0.06873 0.10396 0.14715 Alpha virt. eigenvalues -- 0.16109 0.17405 0.17754 0.18812 0.19243 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17333 -1.06874 -0.97594 -0.88352 -0.80024 1 1 C 1S 0.35340 -0.00394 -0.39156 0.49348 -0.00130 2 1PX 0.20475 0.00202 0.04393 -0.14436 -0.00343 3 1PY 0.00418 -0.27765 0.00154 -0.00275 0.29474 4 1PZ -0.00006 0.00002 0.00003 0.00013 -0.00007 5 2 C 1S 0.27338 0.13629 0.48590 0.19792 0.37389 6 1PX -0.17583 -0.13981 0.06234 0.16741 0.00043 7 1PY 0.07459 -0.09626 0.14601 0.20122 -0.25979 8 1PZ 0.00001 -0.00001 0.00002 0.00008 -0.00004 9 3 C 1S 0.27253 -0.12707 0.48881 0.19714 -0.37334 10 1PX -0.17450 0.13861 0.06141 0.17122 0.00649 11 1PY -0.07791 -0.09498 -0.14282 -0.19892 -0.25755 12 1PZ -0.00005 0.00004 -0.00002 0.00009 -0.00002 13 4 H 1S 0.10206 -0.00152 -0.17909 0.26004 -0.00039 14 5 H 1S 0.05067 0.04107 0.19997 0.09587 0.26186 15 6 H 1S 0.05029 -0.03815 0.20087 0.09561 -0.25983 16 7 H 1S 0.10199 -0.00152 -0.17913 0.26002 -0.00035 17 8 O 1S 0.48825 0.63685 -0.13438 -0.34973 -0.08639 18 1PX 0.05194 0.04338 0.26146 -0.17313 0.41347 19 1PY 0.22155 0.09451 -0.04710 0.17114 -0.06522 20 1PZ 0.00006 0.00005 -0.00003 0.00010 -0.00006 21 9 O 1S 0.49273 -0.63345 -0.12333 -0.35384 0.08437 22 1PX 0.05320 -0.03801 0.26333 -0.17181 -0.41162 23 1PY -0.22240 0.09420 0.05160 -0.17419 -0.06897 24 1PZ 0.00013 -0.00010 -0.00002 0.00010 -0.00005 6 7 8 9 10 O O O O O Eigenvalues -- -0.65899 -0.62485 -0.59121 -0.58408 -0.50573 1 1 C 1S -0.06854 0.00016 0.00566 0.14975 -0.09970 2 1PX 0.30625 -0.00019 -0.01104 -0.41976 -0.32616 3 1PY 0.00083 0.00018 -0.35228 0.00546 -0.00525 4 1PZ -0.00003 0.59311 0.00027 -0.00052 0.00031 5 2 C 1S -0.09133 -0.00007 0.20485 0.01739 0.03753 6 1PX -0.29632 -0.00048 0.33219 -0.31394 -0.08076 7 1PY 0.24105 -0.00042 -0.13024 -0.18547 0.48130 8 1PZ -0.00001 0.21804 0.00002 -0.00047 0.00018 9 3 C 1S -0.09592 0.00002 -0.20346 0.02941 0.03503 10 1PX -0.29488 -0.00037 -0.34540 -0.29591 -0.06547 11 1PY -0.24823 0.00041 -0.12396 0.18871 -0.48123 12 1PZ -0.00011 0.21801 -0.00027 -0.00048 -0.00016 13 4 H 1S -0.15432 0.31179 0.00901 0.25341 0.09193 14 5 H 1S -0.28790 -0.00011 0.34396 -0.07554 -0.26400 15 6 H 1S -0.29235 0.00005 -0.34585 -0.05407 -0.26032 16 7 H 1S -0.15453 -0.31112 0.00874 0.25433 0.09185 17 8 O 1S -0.23747 -0.00014 -0.08370 -0.12141 0.13833 18 1PX 0.09417 0.00077 -0.33968 0.44054 -0.08248 19 1PY 0.34940 -0.00025 0.12143 -0.06367 -0.30253 20 1PZ 0.00004 0.42193 0.00031 -0.00067 0.00035 21 9 O 1S -0.23601 -0.00021 0.08081 -0.12158 0.14571 22 1PX 0.10097 0.00045 0.36137 0.41743 -0.09438 23 1PY -0.34671 0.00021 0.13444 0.06799 0.32406 24 1PZ 0.00006 0.42559 -0.00014 -0.00050 -0.00031 11 12 13 14 15 O O O O V Eigenvalues -- -0.49324 -0.46052 -0.45565 -0.32337 0.01872 1 1 C 1S 0.00135 0.00006 -0.00005 -0.00001 0.00005 2 1PX 0.00930 0.00006 -0.00029 -0.00004 0.00005 3 1PY -0.24195 0.00022 -0.00014 0.00007 0.00051 4 1PZ 0.00004 -0.05113 -0.42302 -0.15165 0.00006 5 2 C 1S 0.07685 -0.00016 0.00008 0.00002 -0.00011 6 1PX -0.19747 0.00006 -0.00010 0.00005 0.00018 7 1PY 0.01966 -0.00028 -0.00006 0.00011 0.00008 8 1PZ 0.00021 0.25459 0.45694 -0.46505 0.68006 9 3 C 1S -0.07890 0.00011 -0.00001 0.00002 0.00004 10 1PX 0.20261 -0.00001 -0.00036 0.00014 0.00017 11 1PY 0.03978 0.00020 -0.00010 0.00009 0.00021 12 1PZ -0.00011 -0.13428 0.50492 -0.46760 -0.67879 13 4 H 1S -0.00253 -0.03684 -0.30949 -0.18921 -0.00011 14 5 H 1S -0.08041 0.00007 0.00002 -0.00002 0.00007 15 6 H 1S 0.09111 0.00014 -0.00012 -0.00003 -0.00016 16 7 H 1S -0.00258 0.03682 0.30939 0.18903 0.00011 17 8 O 1S -0.20242 0.00009 -0.00007 0.00002 0.00016 18 1PX 0.13686 0.00009 -0.00002 0.00000 0.00005 19 1PY 0.60393 -0.00070 0.00011 0.00003 0.00028 20 1PZ 0.00080 0.70912 0.19252 0.48517 -0.19706 21 9 O 1S 0.19910 -0.00019 0.00000 -0.00006 -0.00015 22 1PX -0.14846 0.00021 0.00007 -0.00013 0.00007 23 1PY 0.58849 -0.00108 0.00021 0.00015 0.00026 24 1PZ -0.00091 -0.63951 0.35882 0.48494 0.19475 16 17 18 19 20 V V V V V Eigenvalues -- 0.04459 0.06873 0.10396 0.14715 0.16109 1 1 C 1S -0.00395 -0.29011 0.34135 0.00142 0.00049 2 1PX -0.01028 -0.35485 0.49564 0.00163 -0.00123 3 1PY 0.61087 0.00027 0.00828 0.47361 -0.23556 4 1PZ -0.00003 0.00034 -0.00032 0.00002 -0.00014 5 2 C 1S -0.14851 -0.19651 -0.12137 0.39305 0.33303 6 1PX 0.28797 0.32202 0.30339 -0.22688 0.18888 7 1PY 0.20103 0.14839 0.11864 0.03585 0.52617 8 1PZ -0.00034 -0.00002 -0.00006 -0.00007 0.00011 9 3 C 1S 0.15159 -0.19887 -0.11519 -0.39183 -0.33281 10 1PX -0.29885 0.32732 0.29607 0.22578 -0.19624 11 1PY 0.20054 -0.14413 -0.10759 0.04029 0.52345 12 1PZ 0.00042 0.00018 0.00023 0.00017 -0.00001 13 4 H 1S -0.00012 0.11197 0.04605 0.00215 -0.00195 14 5 H 1S 0.15869 0.03267 -0.10972 -0.16457 -0.10489 15 6 H 1S -0.15626 0.03381 -0.11395 0.16354 0.10396 16 7 H 1S -0.00015 0.11224 0.04620 0.00224 -0.00221 17 8 O 1S 0.19985 0.16242 -0.00493 0.00605 0.01285 18 1PX 0.03171 0.21917 0.37562 -0.39042 0.16558 19 1PY 0.31665 0.37419 -0.21619 0.03343 -0.10103 20 1PZ 0.00026 0.00005 0.00000 0.00006 -0.00002 21 9 O 1S -0.20096 0.16259 -0.01093 -0.00930 -0.01112 22 1PX -0.04530 0.22940 0.36620 0.39079 -0.16413 23 1PY 0.30914 -0.37051 0.23033 0.04556 -0.10545 24 1PZ -0.00046 0.00017 -0.00003 -0.00004 0.00003 21 22 23 24 V V V V Eigenvalues -- 0.17405 0.17754 0.18812 0.19243 1 1 C 1S -0.00105 -0.48605 0.06489 0.00070 2 1PX 0.00148 0.42874 0.05667 0.00173 3 1PY -0.00005 0.00023 0.00026 0.01670 4 1PZ 0.66608 -0.00182 -0.00021 -0.00003 5 2 C 1S 0.00005 0.01505 -0.29311 0.08226 6 1PX -0.00018 -0.05544 -0.23993 0.38592 7 1PY 0.00009 -0.01904 0.27396 -0.29034 8 1PZ 0.00965 -0.00002 0.00003 0.00002 9 3 C 1S -0.00005 0.01562 -0.28985 -0.09559 10 1PX -0.00034 -0.05756 -0.21860 -0.39162 11 1PY 0.00013 0.02241 -0.26275 -0.30842 12 1PZ 0.00983 -0.00008 -0.00015 -0.00021 13 4 H 1S -0.51857 0.52859 -0.01318 0.00043 14 5 H 1S 0.00016 0.01990 0.53713 -0.47922 15 6 H 1S 0.00021 0.01817 0.51524 0.50303 16 7 H 1S 0.52089 0.52627 -0.01341 0.00039 17 8 O 1S -0.00011 -0.03520 -0.02011 0.04193 18 1PX -0.00018 -0.07498 0.05614 0.05936 19 1PY -0.00014 -0.01956 -0.07758 0.06580 20 1PZ -0.08853 0.00022 0.00001 0.00001 21 9 O 1S -0.00011 -0.03497 -0.01862 -0.04272 22 1PX -0.00034 -0.07986 0.05687 -0.05829 23 1PY 0.00006 0.01647 0.07564 0.06763 24 1PZ -0.08977 0.00023 0.00004 -0.00002 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11768 2 1PX -0.13493 0.88256 3 1PY -0.00162 0.00213 0.69338 4 1PZ 0.00008 0.00017 0.00002 1.11266 5 2 C 1S 0.01877 -0.00263 -0.03446 -0.00001 1.13258 6 1PX -0.04084 0.00831 -0.06586 0.00001 0.13581 7 1PY -0.04758 -0.02069 -0.02416 0.00004 -0.02288 8 1PZ -0.00005 -0.00003 -0.00015 -0.01293 0.00002 9 3 C 1S 0.01882 -0.00359 0.03451 -0.00002 0.31393 10 1PX -0.04205 0.00693 0.06693 0.00001 0.00298 11 1PY 0.04709 0.02128 -0.02428 -0.00004 -0.50749 12 1PZ -0.00001 0.00003 0.00001 -0.01302 -0.00007 13 4 H 1S 0.54799 -0.41643 -0.00394 0.69269 0.03111 14 5 H 1S 0.04599 0.05920 -0.06989 -0.00004 0.62570 15 6 H 1S 0.04570 0.05774 0.06978 -0.00004 -0.03986 16 7 H 1S 0.54800 -0.41744 -0.00401 -0.69205 0.03117 17 8 O 1S 0.06748 0.15659 -0.24522 -0.00009 0.09106 18 1PX -0.20832 -0.15673 0.40077 0.00015 0.40876 19 1PY 0.35818 0.51135 -0.46490 -0.00032 0.17393 20 1PZ 0.00008 0.00013 -0.00020 0.11796 0.00003 21 9 O 1S 0.06873 0.15434 0.25064 -0.00012 0.01344 22 1PX -0.20314 -0.14057 -0.39639 0.00020 0.01305 23 1PY -0.36370 -0.50825 -0.47644 0.00041 0.06925 24 1PZ 0.00012 0.00018 0.00041 0.11957 0.00001 6 7 8 9 10 6 1PX 0.84921 7 1PY -0.11239 0.97127 8 1PZ -0.00008 -0.00007 1.07484 9 3 C 1S -0.00498 0.50764 0.00006 1.13303 10 1PX 0.14923 0.03327 -0.00027 0.13552 0.84388 11 1PY -0.02239 -0.60034 -0.00025 0.02510 0.11132 12 1PZ -0.00009 -0.00021 0.92305 0.00005 -0.00009 13 4 H 1S -0.04650 -0.01452 0.01019 0.03145 -0.04730 14 5 H 1S 0.54892 -0.49710 -0.00001 -0.04005 0.03337 15 6 H 1S 0.03330 -0.03082 0.00004 0.62622 0.54024 16 7 H 1S -0.04658 -0.01453 -0.01016 0.03153 -0.04742 17 8 O 1S -0.26475 -0.10731 -0.00008 0.01362 0.03835 18 1PX -0.65423 -0.31232 -0.00009 0.01459 -0.04326 19 1PY -0.32903 -0.00318 -0.00015 -0.06981 0.03292 20 1PZ -0.00008 -0.00004 0.26974 -0.00001 0.00013 21 9 O 1S 0.03781 0.03157 0.00007 0.09052 -0.26587 22 1PX -0.04110 -0.06011 0.00002 0.41065 -0.66497 23 1PY -0.03274 0.03718 -0.00011 -0.16625 0.31691 24 1PZ 0.00010 0.00007 -0.26315 0.00018 -0.00043 11 12 13 14 15 11 1PY 0.97429 12 1PZ 0.00001 1.07830 13 4 H 1S 0.01390 0.01006 0.87367 14 5 H 1S 0.03100 0.00002 -0.00319 0.81014 15 6 H 1S 0.50611 0.00027 -0.00326 0.02593 0.81012 16 7 H 1S 0.01396 -0.01008 -0.04589 -0.00320 -0.00329 17 8 O 1S -0.03146 0.00000 0.00069 -0.00724 0.02552 18 1PX 0.05889 -0.00004 -0.00084 -0.03617 0.05912 19 1PY 0.03811 0.00007 -0.04592 -0.03539 0.04893 20 1PZ 0.00004 -0.26579 -0.09211 -0.00003 0.00000 21 9 O 1S 0.10294 -0.00011 0.00095 0.02581 -0.00750 22 1PX 0.30094 -0.00026 -0.00180 0.06016 -0.03696 23 1PY 0.00622 0.00016 0.04581 -0.04758 0.03459 24 1PZ 0.00014 0.26615 -0.09334 0.00005 -0.00009 16 17 18 19 20 16 7 H 1S 0.87358 17 8 O 1S 0.00068 1.86010 18 1PX -0.00084 -0.08770 1.23546 19 1PY -0.04593 -0.25807 0.03583 1.38184 20 1PZ 0.09202 -0.00006 0.00004 -0.00012 1.90666 21 9 O 1S 0.00090 0.02817 -0.05198 0.00061 0.00003 22 1PX -0.00184 -0.05176 -0.02473 -0.03058 -0.00005 23 1PY 0.04589 -0.00025 0.02623 0.16022 -0.00003 24 1PZ 0.09321 0.00007 -0.00009 0.00005 0.06086 21 22 23 24 21 9 O 1S 1.85891 22 1PX -0.08962 1.23710 23 1PY 0.25802 -0.03900 1.38069 24 1PZ -0.00019 -0.00012 0.00033 1.90803 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11768 2 1PX 0.00000 0.88256 3 1PY 0.00000 0.00000 0.69338 4 1PZ 0.00000 0.00000 0.00000 1.11266 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.13258 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.84921 7 1PY 0.00000 0.97127 8 1PZ 0.00000 0.00000 1.07484 9 3 C 1S 0.00000 0.00000 0.00000 1.13303 10 1PX 0.00000 0.00000 0.00000 0.00000 0.84388 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 0.97429 12 1PZ 0.00000 1.07830 13 4 H 1S 0.00000 0.00000 0.87367 14 5 H 1S 0.00000 0.00000 0.00000 0.81014 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.81012 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 H 1S 0.87358 17 8 O 1S 0.00000 1.86010 18 1PX 0.00000 0.00000 1.23546 19 1PY 0.00000 0.00000 0.00000 1.38184 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.90666 21 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 21 9 O 1S 1.85891 22 1PX 0.00000 1.23710 23 1PY 0.00000 0.00000 1.38069 24 1PZ 0.00000 0.00000 0.00000 1.90803 Gross orbital populations: 1 1 1 C 1S 1.11768 2 1PX 0.88256 3 1PY 0.69338 4 1PZ 1.11266 5 2 C 1S 1.13258 6 1PX 0.84921 7 1PY 0.97127 8 1PZ 1.07484 9 3 C 1S 1.13303 10 1PX 0.84388 11 1PY 0.97429 12 1PZ 1.07830 13 4 H 1S 0.87367 14 5 H 1S 0.81014 15 6 H 1S 0.81012 16 7 H 1S 0.87358 17 8 O 1S 1.86010 18 1PX 1.23546 19 1PY 1.38184 20 1PZ 1.90666 21 9 O 1S 1.85891 22 1PX 1.23710 23 1PY 1.38069 24 1PZ 1.90803 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.806280 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.027909 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.029512 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.873668 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.810138 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.810123 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 1 C 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 7 H 0.873579 0.000000 0.000000 8 O 0.000000 6.384064 0.000000 9 O 0.000000 0.000000 6.384726 Mulliken charges: 1 1 C 0.193720 2 C -0.027909 3 C -0.029512 4 H 0.126332 5 H 0.189862 6 H 0.189877 7 H 0.126421 8 O -0.384064 9 O -0.384726 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.446474 2 C 0.161952 3 C 0.160365 8 O -0.384064 9 O -0.384726 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7627 Y= 0.0034 Z= 0.0020 Tot= 0.7627 N-N= 1.165365896243D+02 E-N=-1.988684808013D+02 KE=-1.516033272912D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.173327 -0.954462 2 O -1.068741 -0.811689 3 O -0.975939 -0.883528 4 O -0.883519 -0.757140 5 O -0.800242 -0.663442 6 O -0.658993 -0.540511 7 O -0.624845 -0.510849 8 O -0.591206 -0.483220 9 O -0.584084 -0.432513 10 O -0.505729 -0.394367 11 O -0.493236 -0.284468 12 O -0.460521 -0.251111 13 O -0.455655 -0.393932 14 O -0.323370 -0.218934 15 V 0.018718 -0.214680 16 V 0.044585 -0.153085 17 V 0.068728 -0.111199 18 V 0.103964 -0.081430 19 V 0.147149 -0.091923 20 V 0.161091 -0.116703 21 V 0.174053 -0.211442 22 V 0.177535 -0.228423 23 V 0.188116 -0.214123 24 V 0.192430 -0.183824 Total kinetic energy from orbitals=-1.516033272912D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.014649373 -0.022725481 0.000016742 2 6 -0.032890315 0.013249046 0.000005416 3 6 0.021444427 -0.028301981 -0.000002915 4 1 0.006231589 0.007933089 -0.000858792 5 1 -0.009786557 -0.018534837 -0.000002474 6 1 -0.015244095 -0.014797591 -0.000020721 7 1 0.006256424 0.007970922 0.000863429 8 8 0.026851475 0.020076318 -0.000011428 9 8 0.011786424 0.035130516 0.000010744 ------------------------------------------------------------------- Cartesian Forces: Max 0.035130516 RMS 0.015919889 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027761040 RMS 0.010828445 Search for a local minimum. Step number 1 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01260 0.01748 0.01901 0.02159 0.07259 Eigenvalues --- 0.09845 0.11872 0.12218 0.16000 0.16000 Eigenvalues --- 0.22553 0.23364 0.31910 0.31915 0.34714 Eigenvalues --- 0.34714 0.37515 0.38049 0.40461 0.40940 Eigenvalues --- 0.48188 RFO step: Lambda=-1.47905033D-02 EMin= 1.25998094D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05098462 RMS(Int)= 0.00162148 Iteration 2 RMS(Cart)= 0.00164033 RMS(Int)= 0.00017610 Iteration 3 RMS(Cart)= 0.00000190 RMS(Int)= 0.00017609 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017609 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11000 -0.00663 0.00000 -0.01985 -0.01985 2.09015 R2 2.11009 -0.00667 0.00000 -0.01998 -0.01998 2.09012 R3 2.71330 0.00549 0.00000 0.01882 0.01860 2.73190 R4 2.70231 0.00848 0.00000 0.02558 0.02536 2.72767 R5 2.59892 -0.02653 0.00000 -0.05724 -0.05697 2.54195 R6 2.06141 -0.01446 0.00000 -0.03994 -0.03994 2.02147 R7 2.70231 -0.02655 0.00000 -0.06486 -0.06476 2.63755 R8 2.06142 -0.01464 0.00000 -0.04044 -0.04044 2.02097 R9 2.70808 -0.02776 0.00000 -0.06827 -0.06817 2.63991 A1 1.88202 0.00763 0.00000 0.06739 0.06746 1.94948 A2 1.92347 -0.00116 0.00000 -0.01722 -0.01729 1.90618 A3 1.92339 -0.00075 0.00000 -0.01419 -0.01428 1.90911 A4 1.92368 -0.00117 0.00000 -0.01736 -0.01743 1.90625 A5 1.92353 -0.00076 0.00000 -0.01439 -0.01448 1.90905 A6 1.88804 -0.00380 0.00000 -0.00485 -0.00549 1.88255 A7 2.22359 0.01077 0.00000 0.07685 0.07665 2.30024 A8 1.90871 0.00976 0.00000 0.02530 0.02570 1.93441 A9 2.15088 -0.02052 0.00000 -0.10215 -0.10235 2.04853 A10 2.22395 0.01101 0.00000 0.07809 0.07789 2.30185 A11 1.90622 0.00973 0.00000 0.02541 0.02580 1.93203 A12 2.15301 -0.02073 0.00000 -0.10350 -0.10370 2.04931 A13 1.85993 -0.00771 0.00000 -0.02272 -0.02279 1.83714 A14 1.86186 -0.00797 0.00000 -0.02314 -0.02322 1.83865 D1 -2.10312 0.00398 0.00000 0.03069 0.03058 -2.07253 D2 2.10486 -0.00399 0.00000 -0.03096 -0.03086 2.07400 D3 0.00072 0.00001 0.00000 0.00003 0.00003 0.00075 D4 2.10293 -0.00423 0.00000 -0.03241 -0.03234 2.07059 D5 -2.10519 0.00425 0.00000 0.03298 0.03290 -2.07228 D6 -0.00095 0.00000 0.00000 0.00013 0.00013 -0.00082 D7 -0.00035 0.00000 0.00000 0.00000 -0.00001 -0.00036 D8 3.14127 0.00000 0.00000 0.00001 0.00000 3.14127 D9 3.14117 0.00001 0.00000 0.00025 0.00026 3.14143 D10 -0.00039 0.00001 0.00000 0.00027 0.00027 -0.00012 D11 -0.00021 -0.00001 0.00000 -0.00020 -0.00019 -0.00040 D12 3.14132 0.00000 0.00000 0.00005 0.00004 3.14136 D13 0.00083 0.00000 0.00000 -0.00025 -0.00024 0.00059 D14 -3.14073 -0.00001 0.00000 -0.00024 -0.00024 -3.14097 Item Value Threshold Converged? Maximum Force 0.027761 0.000450 NO RMS Force 0.010828 0.000300 NO Maximum Displacement 0.168293 0.001800 NO RMS Displacement 0.051078 0.001200 NO Predicted change in Energy=-7.862031D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.589042 -0.690019 0.000027 2 6 0 1.241984 0.631919 0.000083 3 6 0 0.165830 1.438952 -0.000326 4 1 0 -0.959796 -1.187456 0.915704 5 1 0 2.290821 0.842238 0.000294 6 1 0 0.072269 2.504305 -0.000265 7 1 0 -0.959935 -1.188628 -0.914935 8 8 0 0.856486 -0.709517 -0.000015 9 8 0 -1.013209 0.689671 -0.000883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.258357 0.000000 3 C 2.258838 1.345143 0.000000 4 H 1.106059 2.999387 3.000694 0.000000 5 H 3.262119 1.069716 2.207183 3.940069 0.000000 6 H 3.262060 2.207728 1.069453 3.941225 2.772082 7 H 1.106042 3.000016 3.001339 1.830639 3.940746 8 O 1.445660 1.395729 2.256751 2.089461 2.113116 9 O 1.443420 2.255933 1.396981 2.089639 3.307551 6 7 8 9 6 H 0.000000 7 H 3.942057 0.000000 8 O 3.308118 2.089500 0.000000 9 O 2.114511 2.089578 2.335271 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.161723 0.000329 0.000237 2 6 0 0.994223 -0.672031 0.000050 3 6 0 0.994596 0.673112 0.000098 4 1 0 -1.782121 -0.001639 0.915917 5 1 0 1.791548 -1.385169 0.000014 6 1 0 1.790974 1.386913 0.000397 7 1 0 -1.783154 -0.001609 -0.914721 8 8 0 -0.310386 -1.168070 -0.000208 9 8 0 -0.312092 1.167200 -0.000282 --------------------------------------------------------------------- Rotational constants (GHZ): 8.7757758 8.4185565 4.4237568 Standard basis: VSTO-6G (5D, 7F) There are 24 symmetry adapted cartesian basis functions of A symmetry. There are 24 symmetry adapted basis functions of A symmetry. 24 basis functions, 144 primitive gaussians, 24 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 117.2940927161 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 24 RedAO= F EigKep= 0.00D+00 NBF= 24 NBsUse= 24 1.00D-04 EigRej= 0.00D+00 NBFU= 24 Initial guess from the checkpoint file: "H:\y3com\exercise (2)\13pm6run.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.000004 0.000012 0.003806 Ang= -0.44 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=888082. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.860555622797E-01 A.U. after 12 cycles NFock= 11 Conv=0.23D-08 -V/T= 0.9944 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.014080597 -0.020302411 0.000002644 2 6 0.005701986 0.006329881 -0.000006004 3 6 0.004094016 0.006444522 0.000000253 4 1 0.002740907 0.003835770 0.000151732 5 1 0.000829200 -0.006973048 0.000004127 6 1 -0.006976230 -0.001180111 -0.000009088 7 1 0.002746626 0.003835280 -0.000161056 8 8 0.008158924 -0.000769347 0.000004956 9 8 -0.003214833 0.008779464 0.000012434 ------------------------------------------------------------------- Cartesian Forces: Max 0.020302411 RMS 0.006205726 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008934459 RMS 0.003774339 Search for a local minimum. Step number 2 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -8.83D-03 DEPred=-7.86D-03 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 2.50D-01 DXNew= 5.0454D-01 7.4862D-01 Trust test= 1.12D+00 RLast= 2.50D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01260 0.01760 0.01971 0.02210 0.07460 Eigenvalues --- 0.08634 0.11730 0.12062 0.12681 0.16000 Eigenvalues --- 0.22528 0.24270 0.31553 0.31912 0.34643 Eigenvalues --- 0.34714 0.36121 0.37977 0.40625 0.44180 Eigenvalues --- 0.58308 RFO step: Lambda=-2.60755372D-03 EMin= 1.26011302D-02 Quartic linear search produced a step of 0.19200. Iteration 1 RMS(Cart)= 0.03033182 RMS(Int)= 0.00101646 Iteration 2 RMS(Cart)= 0.00094615 RMS(Int)= 0.00016484 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00016484 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09015 -0.00252 -0.00381 -0.00852 -0.01233 2.07782 R2 2.09012 -0.00252 -0.00384 -0.00851 -0.01235 2.07777 R3 2.73190 0.00819 0.00357 0.02414 0.02779 2.75969 R4 2.72767 0.00893 0.00487 0.02556 0.03050 2.75817 R5 2.54195 0.00792 -0.01094 0.01981 0.00879 2.55074 R6 2.02147 -0.00056 -0.00767 -0.00040 -0.00807 2.01340 R7 2.63755 0.00381 -0.01243 0.01293 0.00047 2.63801 R8 2.02097 -0.00057 -0.00777 -0.00040 -0.00817 2.01280 R9 2.63991 0.00338 -0.01309 0.01193 -0.00120 2.63872 A1 1.94948 0.00393 0.01295 0.04418 0.05712 2.00660 A2 1.90618 0.00011 -0.00332 -0.00459 -0.00832 1.89786 A3 1.90911 -0.00006 -0.00274 -0.00652 -0.00966 1.89945 A4 1.90625 0.00011 -0.00335 -0.00457 -0.00833 1.89792 A5 1.90905 -0.00006 -0.00278 -0.00643 -0.00961 1.89943 A6 1.88255 -0.00433 -0.00105 -0.02443 -0.02570 1.85685 A7 2.30024 0.00753 0.01472 0.04981 0.06454 2.36478 A8 1.93441 -0.00092 0.00493 -0.00663 -0.00174 1.93267 A9 2.04853 -0.00662 -0.01965 -0.04317 -0.06280 1.98573 A10 2.30185 0.00739 0.01496 0.04909 0.06407 2.36591 A11 1.93203 -0.00053 0.00495 -0.00460 0.00031 1.93233 A12 2.04931 -0.00686 -0.01991 -0.04449 -0.06438 1.98494 A13 1.83714 0.00301 -0.00438 0.01838 0.01416 1.85131 A14 1.83865 0.00277 -0.00446 0.01728 0.01297 1.85162 D1 -2.07253 0.00249 0.00587 0.02413 0.02977 -2.04276 D2 2.07400 -0.00250 -0.00593 -0.02459 -0.03029 2.04371 D3 0.00075 -0.00001 0.00001 -0.00029 -0.00028 0.00047 D4 2.07059 -0.00239 -0.00621 -0.02294 -0.02890 2.04169 D5 -2.07228 0.00240 0.00632 0.02351 0.02958 -2.04270 D6 -0.00082 0.00001 0.00003 0.00032 0.00034 -0.00048 D7 -0.00036 0.00000 0.00000 0.00013 0.00013 -0.00023 D8 3.14127 0.00000 0.00000 0.00014 0.00014 3.14141 D9 3.14143 0.00000 0.00005 0.00005 0.00010 3.14153 D10 -0.00012 0.00000 0.00005 0.00006 0.00011 -0.00001 D11 -0.00040 0.00000 -0.00004 0.00014 0.00011 -0.00029 D12 3.14136 0.00000 0.00001 0.00006 0.00007 3.14143 D13 0.00059 0.00000 -0.00005 -0.00023 -0.00028 0.00031 D14 -3.14097 0.00000 -0.00005 -0.00022 -0.00027 -3.14124 Item Value Threshold Converged? Maximum Force 0.008934 0.000450 NO RMS Force 0.003774 0.000300 NO Maximum Displacement 0.117467 0.001800 NO RMS Displacement 0.030111 0.001200 NO Predicted change in Energy=-1.660756D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.595648 -0.699582 0.000061 2 6 0 1.251901 0.640850 0.000079 3 6 0 0.171595 1.450096 -0.000340 4 1 0 -0.949166 -1.172760 0.927479 5 1 0 2.307812 0.783080 0.000266 6 1 0 0.010108 2.502913 -0.000456 7 1 0 -0.949168 -1.173662 -0.926864 8 8 0 0.864717 -0.700357 0.000101 9 8 0 -1.006742 0.700889 -0.000642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.282585 0.000000 3 C 2.282494 1.349793 0.000000 4 H 1.099534 2.998991 2.999387 0.000000 5 H 3.260118 1.065447 2.237931 3.910619 0.000000 6 H 3.259281 2.238152 1.065129 3.910478 2.870064 7 H 1.099509 2.999397 2.999778 1.854343 3.911052 8 O 1.460365 1.395975 2.259395 2.091259 2.069567 9 O 1.459562 2.259441 1.396348 2.091718 3.315573 6 7 8 9 6 H 0.000000 7 H 3.910965 0.000000 8 O 3.315311 2.091282 0.000000 9 O 2.069123 2.091685 2.337915 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.179788 -0.000867 0.000144 2 6 0 1.001317 -0.673901 0.000049 3 6 0 1.000069 0.675891 0.000047 4 1 0 -1.770481 -0.002447 0.927535 5 1 0 1.748907 -1.433036 0.000034 6 1 0 1.745169 1.437026 0.000198 7 1 0 -1.771124 -0.002415 -0.926808 8 8 0 -0.303790 -1.169324 -0.000139 9 8 0 -0.306467 1.168590 -0.000160 --------------------------------------------------------------------- Rotational constants (GHZ): 8.7254971 8.3494853 4.3952704 Standard basis: VSTO-6G (5D, 7F) There are 24 symmetry adapted cartesian basis functions of A symmetry. There are 24 symmetry adapted basis functions of A symmetry. 24 basis functions, 144 primitive gaussians, 24 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 117.1333292028 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 24 RedAO= F EigKep= 0.00D+00 NBF= 24 NBsUse= 24 1.00D-04 EigRej= 0.00D+00 NBFU= 24 Initial guess from the checkpoint file: "H:\y3com\exercise (2)\13pm6run.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000011 -0.000309 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=888082. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.878586266429E-01 A.U. after 11 cycles NFock= 10 Conv=0.58D-08 -V/T= 0.9942 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001768172 -0.002920708 0.000002719 2 6 -0.002687637 0.006430233 -0.000009330 3 6 0.006777325 -0.001003701 0.000003814 4 1 0.001101797 0.001586325 0.000029865 5 1 0.001681266 -0.001012906 0.000002699 6 1 -0.001408667 0.001474015 -0.000003824 7 1 0.001104237 0.001584156 -0.000039563 8 8 -0.002353939 -0.003198130 0.000004903 9 8 -0.002446210 -0.002939283 0.000008718 ------------------------------------------------------------------- Cartesian Forces: Max 0.006777325 RMS 0.002380724 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003919732 RMS 0.001281325 Search for a local minimum. Step number 3 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -1.80D-03 DEPred=-1.66D-03 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 1.63D-01 DXNew= 8.4853D-01 4.9031D-01 Trust test= 1.09D+00 RLast= 1.63D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01260 0.01750 0.02021 0.02243 0.07230 Eigenvalues --- 0.07762 0.11466 0.11809 0.12877 0.16000 Eigenvalues --- 0.22531 0.24320 0.31426 0.31912 0.34714 Eigenvalues --- 0.35169 0.37696 0.38021 0.40635 0.47392 Eigenvalues --- 0.58026 RFO step: Lambda=-2.07930239D-04 EMin= 1.26021656D-02 Quartic linear search produced a step of 0.16867. Iteration 1 RMS(Cart)= 0.00799410 RMS(Int)= 0.00009008 Iteration 2 RMS(Cart)= 0.00007368 RMS(Int)= 0.00004561 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004561 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07782 -0.00101 -0.00208 -0.00312 -0.00520 2.07262 R2 2.07777 -0.00100 -0.00208 -0.00310 -0.00518 2.07259 R3 2.75969 -0.00117 0.00469 -0.00540 -0.00069 2.75900 R4 2.75817 -0.00096 0.00514 -0.00478 0.00039 2.75856 R5 2.55074 -0.00276 0.00148 -0.00963 -0.00818 2.54256 R6 2.01340 0.00153 -0.00136 0.00439 0.00303 2.01643 R7 2.63801 0.00392 0.00008 0.00841 0.00848 2.64649 R8 2.01280 0.00167 -0.00138 0.00485 0.00347 2.01627 R9 2.63872 0.00383 -0.00020 0.00832 0.00811 2.64683 A1 2.00660 0.00164 0.00963 0.01528 0.02492 2.03152 A2 1.89786 -0.00027 -0.00140 -0.00331 -0.00483 1.89303 A3 1.89945 -0.00039 -0.00163 -0.00422 -0.00595 1.89350 A4 1.89792 -0.00027 -0.00141 -0.00334 -0.00486 1.89306 A5 1.89943 -0.00038 -0.00162 -0.00420 -0.00593 1.89351 A6 1.85685 -0.00048 -0.00434 -0.00137 -0.00574 1.85110 A7 2.36478 0.00149 0.01089 0.00611 0.01701 2.38179 A8 1.93267 -0.00051 -0.00029 -0.00128 -0.00159 1.93108 A9 1.98573 -0.00098 -0.01059 -0.00484 -0.01542 1.97032 A10 2.36591 0.00142 0.01081 0.00575 0.01657 2.38248 A11 1.93233 -0.00050 0.00005 -0.00144 -0.00141 1.93092 A12 1.98494 -0.00093 -0.01086 -0.00431 -0.01516 1.96978 A13 1.85131 0.00075 0.00239 0.00206 0.00449 1.85580 A14 1.85162 0.00073 0.00219 0.00203 0.00426 1.85587 D1 -2.04276 0.00084 0.00502 0.00713 0.01209 -2.03067 D2 2.04371 -0.00084 -0.00511 -0.00752 -0.01257 2.03114 D3 0.00047 0.00000 -0.00005 -0.00020 -0.00025 0.00022 D4 2.04169 -0.00076 -0.00487 -0.00654 -0.01134 2.03036 D5 -2.04270 0.00077 0.00499 0.00695 0.01186 -2.03084 D6 -0.00048 0.00000 0.00006 0.00020 0.00025 -0.00023 D7 -0.00023 0.00000 0.00002 0.00010 0.00012 -0.00011 D8 3.14141 0.00000 0.00002 0.00006 0.00008 3.14149 D9 3.14153 0.00000 0.00002 0.00003 0.00004 3.14158 D10 -0.00001 0.00000 0.00002 -0.00001 0.00001 -0.00001 D11 -0.00029 0.00000 0.00002 0.00014 0.00016 -0.00014 D12 3.14143 0.00000 0.00001 0.00008 0.00010 3.14152 D13 0.00031 0.00000 -0.00005 -0.00012 -0.00016 0.00015 D14 -3.14124 0.00000 -0.00005 -0.00015 -0.00019 -3.14144 Item Value Threshold Converged? Maximum Force 0.003920 0.000450 NO RMS Force 0.001281 0.000300 NO Maximum Displacement 0.026667 0.001800 NO RMS Displacement 0.007990 0.001200 NO Predicted change in Energy=-1.411891D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.598105 -0.703567 0.000089 2 6 0 1.252290 0.645031 0.000056 3 6 0 0.175347 1.451543 -0.000340 4 1 0 -0.944377 -1.166028 0.932374 5 1 0 2.312044 0.769604 0.000205 6 1 0 -0.004004 2.503325 -0.000569 7 1 0 -0.944228 -1.166735 -0.931883 8 8 0 0.861892 -0.699919 0.000224 9 8 0 -1.005452 0.698212 -0.000472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.289689 0.000000 3 C 2.289700 1.345462 0.000000 4 H 1.096782 2.995746 2.995899 0.000000 5 H 3.261779 1.067051 2.242881 3.901268 0.000000 6 H 3.261458 2.243108 1.066964 3.901132 2.893072 7 H 1.096766 2.995947 2.996097 1.864257 3.901474 8 O 1.460001 1.400464 2.258347 2.085370 2.064568 9 O 1.459766 2.258368 1.400640 2.085503 3.318264 6 7 8 9 6 H 0.000000 7 H 3.901372 0.000000 8 O 3.318214 2.085380 0.000000 9 O 2.064299 2.085498 2.332754 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.184257 -0.000256 0.000067 2 6 0 1.004538 -0.672456 0.000024 3 6 0 1.004222 0.673007 0.000023 4 1 0 -1.762069 -0.000714 0.932303 5 1 0 1.739681 -1.445865 0.000008 6 1 0 1.738407 1.447207 0.000085 7 1 0 -1.762386 -0.000709 -0.931954 8 8 0 -0.305896 -1.166483 -0.000065 9 8 0 -0.306686 1.166272 -0.000076 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6912459 8.3740335 4.3947480 Standard basis: VSTO-6G (5D, 7F) There are 24 symmetry adapted cartesian basis functions of A symmetry. There are 24 symmetry adapted basis functions of A symmetry. 24 basis functions, 144 primitive gaussians, 24 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 117.1281740972 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 24 RedAO= F EigKep= 0.00D+00 NBF= 24 NBsUse= 24 1.00D-04 EigRej= 0.00D+00 NBFU= 24 Initial guess from the checkpoint file: "H:\y3com\exercise (2)\13pm6run.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000008 0.000380 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=888082. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.880183789412E-01 A.U. after 11 cycles NFock= 10 Conv=0.22D-08 -V/T= 0.9942 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000747700 0.000849249 0.000003045 2 6 0.000238800 0.001080576 -0.000004230 3 6 0.000861406 0.000443373 0.000000220 4 1 0.000009271 0.000044523 0.000314209 5 1 0.000794438 -0.000105942 0.000001589 6 1 -0.000288464 0.000774004 -0.000001373 7 1 0.000010065 0.000043915 -0.000319375 8 8 -0.000851435 -0.001852750 0.000002369 9 8 -0.001521781 -0.001276948 0.000003546 ------------------------------------------------------------------- Cartesian Forces: Max 0.001852750 RMS 0.000695944 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001476192 RMS 0.000460296 Search for a local minimum. Step number 4 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.60D-04 DEPred=-1.41D-04 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 5.20D-02 DXNew= 8.4853D-01 1.5586D-01 Trust test= 1.13D+00 RLast= 5.20D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01260 0.01745 0.02033 0.02251 0.06877 Eigenvalues --- 0.07865 0.11390 0.11734 0.12695 0.16000 Eigenvalues --- 0.22530 0.25269 0.31912 0.31998 0.34650 Eigenvalues --- 0.34715 0.37028 0.37976 0.40634 0.41804 Eigenvalues --- 0.60350 RFO step: Lambda=-1.90388029D-05 EMin= 1.26021912D-02 Quartic linear search produced a step of 0.14520. Iteration 1 RMS(Cart)= 0.00197591 RMS(Int)= 0.00000336 Iteration 2 RMS(Cart)= 0.00000267 RMS(Int)= 0.00000229 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000229 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07262 0.00025 -0.00076 0.00119 0.00044 2.07306 R2 2.07259 0.00025 -0.00075 0.00121 0.00045 2.07304 R3 2.75900 -0.00045 -0.00010 -0.00136 -0.00146 2.75755 R4 2.75856 -0.00040 0.00006 -0.00123 -0.00118 2.75738 R5 2.54256 0.00077 -0.00119 0.00218 0.00099 2.54354 R6 2.01643 0.00078 0.00044 0.00190 0.00234 2.01878 R7 2.64649 0.00148 0.00123 0.00280 0.00403 2.65052 R8 2.01627 0.00081 0.00050 0.00197 0.00248 2.01875 R9 2.64683 0.00143 0.00118 0.00272 0.00390 2.65072 A1 2.03152 0.00021 0.00362 -0.00008 0.00354 2.03506 A2 1.89303 -0.00022 -0.00070 -0.00066 -0.00137 1.89166 A3 1.89350 -0.00025 -0.00086 -0.00084 -0.00171 1.89179 A4 1.89306 -0.00022 -0.00071 -0.00068 -0.00139 1.89168 A5 1.89351 -0.00025 -0.00086 -0.00085 -0.00171 1.89179 A6 1.85110 0.00081 -0.00083 0.00351 0.00268 1.85378 A7 2.38179 0.00032 0.00247 0.00060 0.00307 2.38486 A8 1.93108 -0.00023 -0.00023 -0.00008 -0.00031 1.93077 A9 1.97032 -0.00008 -0.00224 -0.00052 -0.00276 1.96756 A10 2.38248 0.00027 0.00241 0.00033 0.00273 2.38522 A11 1.93092 -0.00023 -0.00021 -0.00007 -0.00028 1.93064 A12 1.96978 -0.00004 -0.00220 -0.00026 -0.00246 1.96732 A13 1.85580 -0.00018 0.00065 -0.00168 -0.00103 1.85477 A14 1.85587 -0.00018 0.00062 -0.00168 -0.00106 1.85481 D1 -2.03067 -0.00002 0.00175 -0.00059 0.00116 -2.02951 D2 2.03114 0.00001 -0.00182 0.00041 -0.00141 2.02973 D3 0.00022 0.00000 -0.00004 -0.00008 -0.00012 0.00010 D4 2.03036 0.00004 -0.00165 0.00072 -0.00093 2.02943 D5 -2.03084 -0.00004 0.00172 -0.00052 0.00119 -2.02965 D6 -0.00023 0.00000 0.00004 0.00009 0.00012 -0.00010 D7 -0.00011 0.00000 0.00002 0.00004 0.00005 -0.00005 D8 3.14149 0.00000 0.00001 0.00005 0.00006 3.14155 D9 3.14158 0.00000 0.00001 0.00000 0.00001 3.14158 D10 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D11 -0.00014 0.00000 0.00002 0.00005 0.00007 -0.00007 D12 3.14152 0.00000 0.00001 0.00002 0.00003 3.14156 D13 0.00015 0.00000 -0.00002 -0.00006 -0.00008 0.00006 D14 -3.14144 0.00000 -0.00003 -0.00005 -0.00008 -3.14152 Item Value Threshold Converged? Maximum Force 0.001476 0.000450 NO RMS Force 0.000460 0.000300 NO Maximum Displacement 0.005944 0.001800 NO RMS Displacement 0.001976 0.001200 NO Predicted change in Energy=-1.213157D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.597788 -0.703368 0.000105 2 6 0 1.252770 0.645315 0.000042 3 6 0 0.175362 1.452078 -0.000348 4 1 0 -0.943325 -1.164553 0.933567 5 1 0 2.314126 0.766842 0.000181 6 1 0 -0.007149 2.504647 -0.000621 7 1 0 -0.943106 -1.165152 -0.933134 8 8 0 0.861441 -0.701585 0.000283 9 8 0 -1.006922 0.697242 -0.000391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.289872 0.000000 3 C 2.289915 1.345985 0.000000 4 H 1.097014 2.994983 2.995065 0.000000 5 H 3.262018 1.068291 2.245854 3.900319 0.000000 6 H 3.261934 2.245998 1.068275 3.900277 2.899704 7 H 1.097006 2.995076 2.995155 1.866701 3.900415 8 O 1.459230 1.402597 2.260303 2.083876 2.065568 9 O 1.459144 2.260288 1.402702 2.083891 3.321777 6 7 8 9 6 H 0.000000 7 H 3.900387 0.000000 8 O 3.321802 2.083879 0.000000 9 O 2.065492 2.083889 2.333987 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.183479 -0.000039 0.000031 2 6 0 1.005291 -0.672943 0.000012 3 6 0 1.005282 0.673042 0.000009 4 1 0 -1.759850 -0.000150 0.933431 5 1 0 1.738735 -1.449671 0.000007 6 1 0 1.738422 1.450033 0.000039 7 1 0 -1.759996 -0.000148 -0.933270 8 8 0 -0.307403 -1.167020 -0.000031 9 8 0 -0.307582 1.166967 -0.000034 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6867418 8.3631696 4.3909542 Standard basis: VSTO-6G (5D, 7F) There are 24 symmetry adapted cartesian basis functions of A symmetry. There are 24 symmetry adapted basis functions of A symmetry. 24 basis functions, 144 primitive gaussians, 24 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 117.1002727320 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 24 RedAO= F EigKep= 0.00D+00 NBF= 24 NBsUse= 24 1.00D-04 EigRej= 0.00D+00 NBFU= 24 Initial guess from the checkpoint file: "H:\y3com\exercise (2)\13pm6run.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000004 0.000127 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=888082. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.880304844168E-01 A.U. after 9 cycles NFock= 8 Conv=0.85D-08 -V/T= 0.9942 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000341110 0.000412804 0.000001510 2 6 -0.000401933 0.000442684 -0.000002219 3 6 0.000469845 -0.000311838 0.000000672 4 1 -0.000113272 -0.000144613 0.000131428 5 1 0.000032746 0.000003683 0.000000576 6 1 0.000013754 0.000036959 -0.000000664 7 1 -0.000113032 -0.000144869 -0.000133840 8 8 -0.000310722 -0.000026939 0.000001070 9 8 0.000081505 -0.000267871 0.000001466 ------------------------------------------------------------------- Cartesian Forces: Max 0.000469845 RMS 0.000214588 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000556172 RMS 0.000123930 Search for a local minimum. Step number 5 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.21D-05 DEPred=-1.21D-05 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 1.08D-02 DXNew= 8.4853D-01 3.2288D-02 Trust test= 9.98D-01 RLast= 1.08D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.01260 0.01744 0.02035 0.02253 0.06884 Eigenvalues --- 0.07858 0.11400 0.11747 0.12538 0.15992 Eigenvalues --- 0.22529 0.26382 0.29285 0.31912 0.34204 Eigenvalues --- 0.34714 0.35839 0.37939 0.40623 0.40955 Eigenvalues --- 0.67261 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-8.67528333D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.99903 0.00097 Iteration 1 RMS(Cart)= 0.00035155 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07306 0.00021 0.00000 0.00073 0.00073 2.07378 R2 2.07304 0.00021 0.00000 0.00073 0.00073 2.07377 R3 2.75755 -0.00024 0.00000 -0.00065 -0.00065 2.75690 R4 2.75738 -0.00022 0.00000 -0.00059 -0.00059 2.75679 R5 2.54354 -0.00056 0.00000 -0.00090 -0.00090 2.54264 R6 2.01878 0.00003 0.00000 0.00024 0.00023 2.01901 R7 2.65052 0.00011 0.00000 0.00050 0.00050 2.65102 R8 2.01875 0.00003 0.00000 0.00024 0.00024 2.01899 R9 2.65072 0.00008 0.00000 0.00042 0.00041 2.65114 A1 2.03506 -0.00009 0.00000 -0.00078 -0.00078 2.03428 A2 1.89166 0.00005 0.00000 0.00028 0.00028 1.89195 A3 1.89179 0.00004 0.00000 0.00021 0.00021 1.89200 A4 1.89168 0.00005 0.00000 0.00028 0.00028 1.89195 A5 1.89179 0.00004 0.00000 0.00021 0.00021 1.89200 A6 1.85378 -0.00010 0.00000 -0.00016 -0.00016 1.85362 A7 2.38486 0.00001 0.00000 0.00009 0.00009 2.38494 A8 1.93077 -0.00002 0.00000 -0.00017 -0.00017 1.93060 A9 1.96756 0.00001 0.00000 0.00008 0.00008 1.96764 A10 2.38522 -0.00002 0.00000 -0.00008 -0.00008 2.38513 A11 1.93064 0.00000 0.00000 -0.00010 -0.00010 1.93054 A12 1.96732 0.00002 0.00000 0.00018 0.00019 1.96751 A13 1.85477 0.00006 0.00000 0.00022 0.00022 1.85500 A14 1.85481 0.00006 0.00000 0.00021 0.00021 1.85502 D1 -2.02951 -0.00002 0.00000 -0.00035 -0.00035 -2.02987 D2 2.02973 0.00002 0.00000 0.00025 0.00025 2.02998 D3 0.00010 0.00000 0.00000 -0.00005 -0.00005 0.00005 D4 2.02943 0.00003 0.00000 0.00040 0.00040 2.02983 D5 -2.02965 -0.00002 0.00000 -0.00030 -0.00030 -2.02995 D6 -0.00010 0.00000 0.00000 0.00005 0.00005 -0.00005 D7 -0.00005 0.00000 0.00000 0.00003 0.00003 -0.00003 D8 3.14155 0.00000 0.00000 0.00002 0.00002 3.14157 D9 3.14158 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -0.00007 0.00000 0.00000 0.00003 0.00003 -0.00003 D12 3.14156 0.00000 0.00000 0.00002 0.00002 3.14158 D13 0.00006 0.00000 0.00000 -0.00003 -0.00003 0.00004 D14 -3.14152 0.00000 0.00000 -0.00003 -0.00003 -3.14155 Item Value Threshold Converged? Maximum Force 0.000556 0.000450 NO RMS Force 0.000124 0.000300 YES Maximum Displacement 0.000819 0.001800 YES RMS Displacement 0.000352 0.001200 YES Predicted change in Energy=-7.032861D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.597740 -0.703347 0.000111 2 6 0 1.252722 0.645680 0.000035 3 6 0 0.175665 1.452114 -0.000349 4 1 0 -0.943663 -1.164986 0.933657 5 1 0 2.314208 0.767168 0.000168 6 1 0 -0.006822 2.504816 -0.000641 7 1 0 -0.943413 -1.165544 -0.933247 8 8 0 0.861146 -0.701424 0.000310 9 8 0 -1.006695 0.696991 -0.000360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.289997 0.000000 3 C 2.290015 1.345507 0.000000 4 H 1.097398 2.995709 2.995743 0.000000 5 H 3.262186 1.068415 2.245555 3.901070 0.000000 6 H 3.262131 2.245626 1.068402 3.901030 2.899414 7 H 1.097394 2.995757 2.995792 1.866905 3.901120 8 O 1.458888 1.402862 2.260002 2.084074 2.065950 9 O 1.458832 2.260000 1.402921 2.084063 3.321644 6 7 8 9 6 H 0.000000 7 H 3.901090 0.000000 8 O 3.321647 2.084075 0.000000 9 O 2.065909 2.084063 2.333322 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.183481 -0.000082 0.000016 2 6 0 1.005516 -0.672675 0.000005 3 6 0 1.005436 0.672832 0.000005 4 1 0 -1.760455 -0.000161 0.933495 5 1 0 1.739016 -1.449520 0.000002 6 1 0 1.738688 1.449894 0.000022 7 1 0 -1.760533 -0.000163 -0.933410 8 8 0 -0.307483 -1.166693 -0.000015 9 8 0 -0.307709 1.166630 -0.000019 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6841157 8.3677387 4.3915713 Standard basis: VSTO-6G (5D, 7F) There are 24 symmetry adapted cartesian basis functions of A symmetry. There are 24 symmetry adapted basis functions of A symmetry. 24 basis functions, 144 primitive gaussians, 24 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 117.1021921383 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 24 RedAO= F EigKep= 0.00D+00 NBF= 24 NBsUse= 24 1.00D-04 EigRej= 0.00D+00 NBFU= 24 Initial guess from the checkpoint file: "H:\y3com\exercise (2)\13pm6run.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000002 -0.000011 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=888082. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.880312559960E-01 A.U. after 8 cycles NFock= 7 Conv=0.55D-08 -V/T= 0.9942 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000154093 0.000180242 0.000000674 2 6 0.000025766 0.000018230 -0.000000880 3 6 -0.000026342 0.000002827 0.000000095 4 1 -0.000040233 -0.000052437 0.000002451 5 1 -0.000020176 -0.000039313 0.000000306 6 1 -0.000022184 -0.000026024 -0.000000359 7 1 -0.000040121 -0.000052346 -0.000003557 8 8 -0.000045068 -0.000011192 0.000000489 9 8 0.000014266 -0.000019989 0.000000781 ------------------------------------------------------------------- Cartesian Forces: Max 0.000180242 RMS 0.000051837 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000063740 RMS 0.000026123 Search for a local minimum. Step number 6 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -7.72D-07 DEPred=-7.03D-07 R= 1.10D+00 Trust test= 1.10D+00 RLast= 2.17D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.01260 0.01744 0.02035 0.02253 0.06796 Eigenvalues --- 0.07857 0.11031 0.11485 0.11747 0.15969 Eigenvalues --- 0.22515 0.25957 0.28582 0.31912 0.34713 Eigenvalues --- 0.34902 0.35629 0.37923 0.40629 0.45083 Eigenvalues --- 0.69234 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-5.90440837D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.10743 -0.10284 -0.00459 Iteration 1 RMS(Cart)= 0.00013312 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07378 0.00004 0.00008 0.00012 0.00020 2.07398 R2 2.07377 0.00004 0.00008 0.00012 0.00020 2.07398 R3 2.75690 -0.00006 -0.00008 -0.00019 -0.00027 2.75663 R4 2.75679 -0.00005 -0.00007 -0.00015 -0.00022 2.75657 R5 2.54264 0.00002 -0.00009 0.00009 0.00000 2.54264 R6 2.01901 -0.00002 0.00004 -0.00006 -0.00003 2.01898 R7 2.65102 -0.00002 0.00007 -0.00002 0.00006 2.65108 R8 2.01899 -0.00002 0.00004 -0.00006 -0.00002 2.01897 R9 2.65114 -0.00004 0.00006 -0.00007 -0.00001 2.65113 A1 2.03428 -0.00005 -0.00007 -0.00062 -0.00068 2.03359 A2 1.89195 0.00001 0.00002 0.00013 0.00016 1.89211 A3 1.89200 0.00001 0.00002 0.00012 0.00014 1.89214 A4 1.89195 0.00001 0.00002 0.00013 0.00015 1.89211 A5 1.89200 0.00001 0.00001 0.00012 0.00013 1.89214 A6 1.85362 0.00004 -0.00001 0.00018 0.00017 1.85379 A7 2.38494 0.00004 0.00002 0.00021 0.00024 2.38518 A8 1.93060 -0.00001 -0.00002 -0.00002 -0.00004 1.93056 A9 1.96764 -0.00003 0.00000 -0.00019 -0.00020 1.96744 A10 2.38513 0.00003 0.00000 0.00013 0.00014 2.38527 A11 1.93054 0.00000 -0.00001 0.00001 -0.00001 1.93053 A12 1.96751 -0.00003 0.00001 -0.00014 -0.00013 1.96738 A13 1.85500 -0.00001 0.00002 -0.00008 -0.00006 1.85494 A14 1.85502 -0.00001 0.00002 -0.00008 -0.00007 1.85495 D1 -2.02987 -0.00003 -0.00003 -0.00032 -0.00035 -2.03022 D2 2.02998 0.00003 0.00002 0.00027 0.00029 2.03027 D3 0.00005 0.00000 -0.00001 -0.00002 -0.00003 0.00002 D4 2.02983 0.00003 0.00004 0.00033 0.00037 2.03020 D5 -2.02995 -0.00003 -0.00003 -0.00028 -0.00030 -2.03025 D6 -0.00005 0.00000 0.00001 0.00002 0.00003 -0.00002 D7 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00001 D8 3.14157 0.00000 0.00000 0.00001 0.00001 3.14158 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -0.00003 0.00000 0.00000 0.00001 0.00002 -0.00002 D12 3.14158 0.00000 0.00000 0.00001 0.00001 3.14158 D13 0.00004 0.00000 0.00000 -0.00002 -0.00002 0.00002 D14 -3.14155 0.00000 0.00000 -0.00002 -0.00002 -3.14158 Item Value Threshold Converged? Maximum Force 0.000064 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.000327 0.001800 YES RMS Displacement 0.000133 0.001200 YES Predicted change in Energy=-7.756696D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0974 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0974 -DE/DX = 0.0 ! ! R3 R(1,8) 1.4589 -DE/DX = -0.0001 ! ! R4 R(1,9) 1.4588 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3455 -DE/DX = 0.0 ! ! R6 R(2,5) 1.0684 -DE/DX = 0.0 ! ! R7 R(2,8) 1.4029 -DE/DX = 0.0 ! ! R8 R(3,6) 1.0684 -DE/DX = 0.0 ! ! R9 R(3,9) 1.4029 -DE/DX = 0.0 ! ! A1 A(4,1,7) 116.5555 -DE/DX = -0.0001 ! ! A2 A(4,1,8) 108.4006 -DE/DX = 0.0 ! ! A3 A(4,1,9) 108.4036 -DE/DX = 0.0 ! ! A4 A(7,1,8) 108.401 -DE/DX = 0.0 ! ! A5 A(7,1,9) 108.4038 -DE/DX = 0.0 ! ! A6 A(8,1,9) 106.2044 -DE/DX = 0.0 ! ! A7 A(3,2,5) 136.6473 -DE/DX = 0.0 ! ! A8 A(3,2,8) 110.6155 -DE/DX = 0.0 ! ! A9 A(5,2,8) 112.7372 -DE/DX = 0.0 ! ! A10 A(2,3,6) 136.6581 -DE/DX = 0.0 ! ! A11 A(2,3,9) 110.6118 -DE/DX = 0.0 ! ! A12 A(6,3,9) 112.7301 -DE/DX = 0.0 ! ! A13 A(1,8,2) 106.2836 -DE/DX = 0.0 ! ! A14 A(1,9,3) 106.2847 -DE/DX = 0.0 ! ! D1 D(4,1,8,2) -116.3027 -DE/DX = 0.0 ! ! D2 D(7,1,8,2) 116.3092 -DE/DX = 0.0 ! ! D3 D(9,1,8,2) 0.003 -DE/DX = 0.0 ! ! D4 D(4,1,9,3) 116.3007 -DE/DX = 0.0 ! ! D5 D(7,1,9,3) -116.3074 -DE/DX = 0.0 ! ! D6 D(8,1,9,3) -0.0031 -DE/DX = 0.0 ! ! D7 D(5,2,3,6) -0.0016 -DE/DX = 0.0 ! ! D8 D(5,2,3,9) 179.9987 -DE/DX = 0.0 ! ! D9 D(8,2,3,6) 179.9996 -DE/DX = 0.0 ! ! D10 D(8,2,3,9) -0.0001 -DE/DX = 0.0 ! ! D11 D(3,2,8,1) -0.0019 -DE/DX = 0.0 ! ! D12 D(5,2,8,1) 179.999 -DE/DX = 0.0 ! ! D13 D(2,3,9,1) 0.0021 -DE/DX = 0.0 ! ! D14 D(6,3,9,1) -179.9977 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.597740 -0.703347 0.000111 2 6 0 1.252722 0.645680 0.000035 3 6 0 0.175665 1.452114 -0.000349 4 1 0 -0.943663 -1.164986 0.933657 5 1 0 2.314208 0.767168 0.000168 6 1 0 -0.006822 2.504816 -0.000641 7 1 0 -0.943413 -1.165544 -0.933247 8 8 0 0.861146 -0.701424 0.000310 9 8 0 -1.006695 0.696991 -0.000360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.289997 0.000000 3 C 2.290015 1.345507 0.000000 4 H 1.097398 2.995709 2.995743 0.000000 5 H 3.262186 1.068415 2.245555 3.901070 0.000000 6 H 3.262131 2.245626 1.068402 3.901030 2.899414 7 H 1.097394 2.995757 2.995792 1.866905 3.901120 8 O 1.458888 1.402862 2.260002 2.084074 2.065950 9 O 1.458832 2.260000 1.402921 2.084063 3.321644 6 7 8 9 6 H 0.000000 7 H 3.901090 0.000000 8 O 3.321647 2.084075 0.000000 9 O 2.065909 2.084063 2.333322 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.183481 -0.000082 0.000016 2 6 0 1.005516 -0.672675 0.000005 3 6 0 1.005436 0.672832 0.000005 4 1 0 -1.760455 -0.000161 0.933495 5 1 0 1.739016 -1.449520 0.000002 6 1 0 1.738688 1.449894 0.000022 7 1 0 -1.760533 -0.000163 -0.933410 8 8 0 -0.307483 -1.166693 -0.000015 9 8 0 -0.307709 1.166630 -0.000019 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6841157 8.3677387 4.3915713 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.18419 -1.07425 -0.98205 -0.88869 -0.81678 Alpha occ. eigenvalues -- -0.66269 -0.63583 -0.58503 -0.58046 -0.50992 Alpha occ. eigenvalues -- -0.49665 -0.47092 -0.46539 -0.32462 Alpha virt. eigenvalues -- 0.02396 0.04725 0.06922 0.09753 0.14993 Alpha virt. eigenvalues -- 0.16280 0.17396 0.18077 0.19875 0.20035 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18419 -1.07425 -0.98205 -0.88869 -0.81678 1 1 C 1S 0.32599 0.00007 -0.42042 0.48814 0.00000 2 1PX 0.19670 0.00000 0.02618 -0.12649 -0.00003 3 1PY 0.00002 0.24408 0.00001 -0.00004 0.29842 4 1PZ 0.00000 0.00000 0.00000 0.00001 0.00000 5 2 C 1S 0.30240 -0.15640 0.46784 0.20696 0.35750 6 1PX -0.18268 0.14623 0.06724 0.16011 0.01312 7 1PY 0.07669 0.11883 0.13146 0.21934 -0.26194 8 1PZ 0.00000 0.00000 0.00000 0.00001 0.00000 9 3 C 1S 0.30236 0.15638 0.46786 0.20696 -0.35751 10 1PX -0.18264 -0.14624 0.06722 0.16014 -0.01304 11 1PY -0.07674 0.11878 -0.13143 -0.21932 -0.26195 12 1PZ 0.00000 0.00000 0.00000 0.00001 0.00000 13 4 H 1S 0.09988 0.00002 -0.19038 0.25364 0.00000 14 5 H 1S 0.06461 -0.06341 0.19140 0.07328 0.27372 15 6 H 1S 0.06461 0.06341 0.19140 0.07326 -0.27373 16 7 H 1S 0.09988 0.00002 -0.19038 0.25364 0.00000 17 8 O 1S 0.48039 -0.62725 -0.15202 -0.36152 -0.13943 18 1PX 0.07056 -0.06806 0.26700 -0.16034 0.40039 19 1PY 0.21670 -0.09020 -0.05770 0.17367 -0.06480 20 1PZ 0.00001 0.00000 0.00000 0.00001 0.00000 21 9 O 1S 0.48033 0.62729 -0.15193 -0.36158 0.13939 22 1PX 0.07056 0.06801 0.26701 -0.16030 -0.40039 23 1PY -0.21669 -0.09024 0.05775 -0.17369 -0.06486 24 1PZ 0.00001 0.00001 0.00000 0.00001 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -0.66269 -0.63583 -0.58503 -0.58046 -0.50992 1 1 C 1S -0.12181 0.00001 0.15403 -0.00011 -0.07262 2 1PX 0.32908 0.00000 -0.33059 0.00024 -0.40828 3 1PY 0.00002 0.00000 0.00022 0.37327 -0.00004 4 1PZ 0.00000 0.59821 -0.00002 -0.00001 0.00002 5 2 C 1S -0.10188 0.00000 -0.01675 -0.19198 0.04043 6 1PX -0.26843 -0.00002 -0.32715 -0.33105 -0.09706 7 1PY 0.29005 -0.00002 -0.22275 0.13394 0.42777 8 1PZ 0.00000 0.21977 -0.00003 -0.00001 0.00000 9 3 C 1S -0.10190 0.00000 -0.01650 0.19202 0.04044 10 1PX -0.26838 -0.00002 -0.32669 0.33150 -0.09687 11 1PY -0.29010 0.00002 0.22289 0.13372 -0.42776 12 1PZ 0.00000 0.21976 -0.00003 0.00001 0.00000 13 4 H 1S -0.18055 0.32934 0.20744 -0.00017 0.12900 14 5 H 1S -0.30208 0.00000 -0.04883 -0.33251 -0.26277 15 6 H 1S -0.30210 0.00000 -0.04832 0.33261 -0.26269 16 7 H 1S -0.18056 -0.32931 0.20748 -0.00016 0.12899 17 8 O 1S -0.18854 -0.00001 -0.17704 0.08001 0.13993 18 1PX 0.04363 0.00003 0.44662 0.36596 -0.00733 19 1PY 0.33252 -0.00001 0.02670 -0.12108 -0.33855 20 1PZ 0.00000 0.40536 -0.00003 -0.00002 0.00000 21 9 O 1S -0.18853 -0.00001 -0.17708 -0.07983 0.13999 22 1PX 0.04370 0.00002 0.44607 -0.36660 -0.00749 23 1PY -0.33249 0.00001 -0.02672 -0.12116 0.33875 24 1PZ 0.00000 0.40536 -0.00002 0.00001 -0.00001 11 12 13 14 15 O O O O V Eigenvalues -- -0.49665 -0.47092 -0.46539 -0.32462 0.02396 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 1PX 0.00010 -0.00002 0.00000 0.00000 0.00000 3 1PY -0.23917 0.00000 -0.00002 0.00000 0.00004 4 1PZ 0.00000 -0.41897 -0.00066 -0.13213 0.00000 5 2 C 1S 0.07717 0.00000 0.00001 0.00000 0.00000 6 1PX -0.19886 -0.00001 0.00000 0.00000 0.00000 7 1PY 0.03511 0.00000 0.00001 0.00000 0.00000 8 1PZ 0.00002 0.47741 -0.20157 -0.47328 0.67755 9 3 C 1S -0.07718 0.00000 -0.00001 0.00000 0.00000 10 1PX 0.19895 -0.00002 0.00000 0.00001 0.00000 11 1PY 0.03527 0.00000 0.00000 0.00000 0.00001 12 1PZ -0.00001 0.47677 0.20307 -0.47332 -0.67753 13 4 H 1S -0.00003 -0.30738 -0.00049 -0.16656 0.00000 14 5 H 1S -0.08366 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.08377 0.00000 -0.00001 0.00000 -0.00001 16 7 H 1S -0.00003 0.30738 0.00049 0.16655 0.00000 17 8 O 1S -0.19800 0.00000 -0.00001 0.00000 0.00001 18 1PX 0.13511 0.00000 0.00000 0.00000 0.00000 19 1PY 0.60019 -0.00001 0.00006 0.00000 0.00002 20 1PZ 0.00006 0.30129 -0.67706 0.48941 -0.20234 21 9 O 1S 0.19799 0.00000 0.00001 0.00000 -0.00001 22 1PX -0.13529 0.00001 0.00000 -0.00001 0.00000 23 1PY 0.60006 0.00000 0.00006 0.00001 0.00002 24 1PZ -0.00006 0.29915 0.67802 0.48941 0.20230 16 17 18 19 20 V V V V V Eigenvalues -- 0.04725 0.06922 0.09753 0.14993 0.16280 1 1 C 1S -0.00006 0.31461 0.27055 0.00002 -0.00003 2 1PX -0.00018 0.45255 0.45112 -0.00002 0.00004 3 1PY 0.66809 0.00005 0.00016 0.43592 -0.12334 4 1PZ 0.00000 -0.00002 -0.00002 0.00000 0.00000 5 2 C 1S -0.10335 0.14847 -0.12643 0.32229 0.43205 6 1PX 0.28631 -0.30077 0.35589 -0.33613 0.20721 7 1PY 0.16576 -0.09380 0.10717 -0.05586 0.45112 8 1PZ -0.00002 -0.00001 0.00000 -0.00001 0.00000 9 3 C 1S 0.10335 0.14848 -0.12634 -0.32225 -0.43212 10 1PX -0.28645 -0.30090 0.35584 0.33613 -0.20725 11 1PY 0.16574 0.09378 -0.10708 -0.05578 0.45102 12 1PZ 0.00003 0.00000 0.00001 0.00001 0.00000 13 4 H 1S -0.00001 -0.08617 0.06851 0.00000 0.00004 14 5 H 1S 0.12367 -0.00972 -0.13952 -0.09888 -0.21101 15 6 H 1S -0.12359 -0.00971 -0.13959 0.09886 0.21107 16 7 H 1S -0.00001 -0.08618 0.06852 0.00000 0.00004 17 8 O 1S 0.19787 -0.16535 0.02532 -0.03030 0.02512 18 1PX -0.02166 -0.15025 0.40158 -0.41748 0.08874 19 1PY 0.31906 -0.41146 -0.14649 0.00750 -0.07905 20 1PZ 0.00002 -0.00001 0.00000 0.00000 0.00000 21 9 O 1S -0.19786 -0.16538 0.02523 0.03026 -0.02510 22 1PX 0.02150 -0.15036 0.40156 0.41746 -0.08869 23 1PY 0.31894 0.41149 0.14670 0.00761 -0.07906 24 1PZ -0.00002 -0.00001 0.00000 0.00000 0.00000 21 22 23 24 V V V V Eigenvalues -- 0.17396 0.18077 0.19875 0.20035 1 1 C 1S -0.50731 -0.00003 0.00023 0.07298 2 1PX 0.38833 0.00005 0.00011 0.03516 3 1PY 0.00006 0.00000 -0.05711 0.00018 4 1PZ -0.00006 0.67018 0.00000 -0.00001 5 2 C 1S -0.00070 0.00000 -0.06158 -0.31054 6 1PX -0.06054 -0.00001 -0.30252 -0.16453 7 1PY -0.00463 0.00000 0.40591 0.30151 8 1PZ 0.00000 0.00878 0.00000 0.00000 9 3 C 1S -0.00065 0.00000 0.05975 -0.31087 10 1PX -0.06051 -0.00001 0.30144 -0.16620 11 1PY 0.00457 0.00000 0.40418 -0.30401 12 1PZ 0.00000 0.00878 0.00001 -0.00001 13 4 H 1S 0.53331 -0.51893 -0.00009 -0.02582 14 5 H 1S 0.04308 0.00001 0.48512 0.51795 15 6 H 1S 0.04304 0.00001 -0.48204 0.52080 16 7 H 1S 0.53324 0.51900 -0.00008 -0.02583 17 8 O 1S -0.03113 0.00000 -0.02849 -0.00181 18 1PX -0.07025 -0.00001 -0.00111 0.08975 19 1PY -0.00987 0.00000 -0.06922 -0.05165 20 1PZ 0.00001 -0.07765 0.00000 0.00000 21 9 O 1S -0.03113 0.00000 0.02847 -0.00197 22 1PX -0.07024 -0.00001 0.00165 0.08975 23 1PY 0.00987 0.00000 -0.06888 0.05207 24 1PZ 0.00001 -0.07766 0.00000 0.00000 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.13028 2 1PX -0.13997 0.87930 3 1PY -0.00002 0.00003 0.69032 4 1PZ 0.00001 0.00001 0.00000 1.10171 5 2 C 1S 0.01963 0.00202 -0.04322 0.00000 1.12105 6 1PX -0.04053 0.00985 -0.07297 0.00000 0.13656 7 1PY -0.04781 -0.02947 -0.01527 0.00000 -0.02734 8 1PZ 0.00000 0.00000 -0.00001 -0.01177 0.00000 9 3 C 1S 0.01963 0.00201 0.04322 0.00000 0.34071 10 1PX -0.04054 0.00983 0.07298 0.00000 0.01636 11 1PY 0.04781 0.02949 -0.01527 0.00000 -0.51346 12 1PZ 0.00000 0.00000 0.00000 -0.01177 0.00000 13 4 H 1S 0.56199 -0.39615 -0.00005 0.69561 0.02758 14 5 H 1S 0.04951 0.06475 -0.07581 0.00000 0.62074 15 6 H 1S 0.04950 0.06473 0.07581 0.00000 -0.03991 16 7 H 1S 0.56199 -0.39620 -0.00005 -0.69558 0.02758 17 8 O 1S 0.05906 0.15119 -0.23501 -0.00001 0.08955 18 1PX -0.20710 -0.17812 0.41454 0.00001 0.38960 19 1PY 0.33575 0.51601 -0.46015 -0.00002 0.17394 20 1PZ 0.00001 0.00001 -0.00002 0.10408 0.00001 21 9 O 1S 0.05907 0.15116 0.23506 -0.00001 0.01901 22 1PX -0.20706 -0.17794 -0.41451 0.00001 0.01403 23 1PY -0.33582 -0.51598 -0.46028 0.00002 0.06811 24 1PZ 0.00001 0.00001 0.00002 0.10409 0.00000 6 7 8 9 10 6 1PX 0.84546 7 1PY -0.10788 0.97983 8 1PZ -0.00001 0.00000 1.08169 9 3 C 1S 0.01628 0.51349 0.00000 1.12107 10 1PX 0.16196 0.04173 -0.00001 0.13656 0.84539 11 1PY -0.04163 -0.57232 0.00000 0.02736 0.10787 12 1PZ -0.00001 0.00000 0.91798 0.00000 -0.00001 13 4 H 1S -0.04460 -0.01030 0.00911 0.02758 -0.04460 14 5 H 1S 0.51280 -0.53934 0.00000 -0.03991 0.02822 15 6 H 1S 0.02821 -0.03265 0.00000 0.62076 0.51266 16 7 H 1S -0.04460 -0.01031 -0.00911 0.02758 -0.04461 17 8 O 1S -0.28316 -0.10416 -0.00001 0.01902 0.03942 18 1PX -0.66089 -0.28766 -0.00001 0.01404 -0.04919 19 1PY -0.34821 0.00784 -0.00001 -0.06812 0.02499 20 1PZ -0.00002 -0.00001 0.27555 0.00000 0.00001 21 9 O 1S 0.03941 0.03298 0.00000 0.08953 -0.28317 22 1PX -0.04916 -0.05085 0.00000 0.38958 -0.66102 23 1PY -0.02499 0.03681 -0.00001 -0.17385 0.34810 24 1PZ 0.00001 0.00000 -0.27278 0.00001 -0.00002 11 12 13 14 15 11 1PY 0.97987 12 1PZ 0.00000 1.08174 13 4 H 1S 0.01030 0.00911 0.86703 14 5 H 1S 0.03264 0.00000 -0.00165 0.81075 15 6 H 1S 0.53946 0.00001 -0.00165 0.02454 0.81075 16 7 H 1S 0.01030 -0.00911 -0.05569 -0.00166 -0.00166 17 8 O 1S -0.03298 0.00000 0.00114 -0.00829 0.02525 18 1PX 0.05084 0.00000 -0.00137 -0.01645 0.06042 19 1PY 0.03682 0.00001 -0.04298 -0.03815 0.04979 20 1PZ 0.00000 -0.27282 -0.08059 0.00000 0.00000 21 9 O 1S 0.10410 -0.00001 0.00114 0.02526 -0.00829 22 1PX 0.28753 -0.00001 -0.00138 0.06043 -0.01645 23 1PY 0.00793 0.00001 0.04299 -0.04977 0.03815 24 1PZ 0.00001 0.27550 -0.08061 0.00000 0.00000 16 17 18 19 20 16 7 H 1S 0.86703 17 8 O 1S 0.00114 1.85907 18 1PX -0.00138 -0.09531 1.24107 19 1PY -0.04299 -0.25523 0.03586 1.38716 20 1PZ 0.08059 -0.00001 0.00000 -0.00001 1.90606 21 9 O 1S 0.00114 0.02510 -0.05276 -0.00374 0.00000 22 1PX -0.00138 -0.05276 -0.02844 -0.03197 0.00000 23 1PY 0.04299 0.00374 0.03192 0.16150 0.00000 24 1PZ 0.08060 0.00000 0.00000 0.00000 0.06981 21 22 23 24 21 9 O 1S 1.85907 22 1PX -0.09532 1.24109 23 1PY 0.25522 -0.03590 1.38714 24 1PZ -0.00001 0.00000 0.00002 1.90609 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.13028 2 1PX 0.00000 0.87930 3 1PY 0.00000 0.00000 0.69032 4 1PZ 0.00000 0.00000 0.00000 1.10171 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.12105 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.84546 7 1PY 0.00000 0.97983 8 1PZ 0.00000 0.00000 1.08169 9 3 C 1S 0.00000 0.00000 0.00000 1.12107 10 1PX 0.00000 0.00000 0.00000 0.00000 0.84539 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 0.97987 12 1PZ 0.00000 1.08174 13 4 H 1S 0.00000 0.00000 0.86703 14 5 H 1S 0.00000 0.00000 0.00000 0.81075 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.81075 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 H 1S 0.86703 17 8 O 1S 0.00000 1.85907 18 1PX 0.00000 0.00000 1.24107 19 1PY 0.00000 0.00000 0.00000 1.38716 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.90606 21 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 21 9 O 1S 1.85907 22 1PX 0.00000 1.24109 23 1PY 0.00000 0.00000 1.38714 24 1PZ 0.00000 0.00000 0.00000 1.90609 Gross orbital populations: 1 1 1 C 1S 1.13028 2 1PX 0.87930 3 1PY 0.69032 4 1PZ 1.10171 5 2 C 1S 1.12105 6 1PX 0.84546 7 1PY 0.97983 8 1PZ 1.08169 9 3 C 1S 1.12107 10 1PX 0.84539 11 1PY 0.97987 12 1PZ 1.08174 13 4 H 1S 0.86703 14 5 H 1S 0.81075 15 6 H 1S 0.81075 16 7 H 1S 0.86703 17 8 O 1S 1.85907 18 1PX 1.24107 19 1PY 1.38716 20 1PZ 1.90606 21 9 O 1S 1.85907 22 1PX 1.24109 23 1PY 1.38714 24 1PZ 1.90609 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.801609 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.028025 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.028058 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.867029 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.810749 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.810747 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 1 C 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 7 H 0.867025 0.000000 0.000000 8 O 0.000000 6.393368 0.000000 9 O 0.000000 0.000000 6.393390 Mulliken charges: 1 1 C 0.198391 2 C -0.028025 3 C -0.028058 4 H 0.132971 5 H 0.189251 6 H 0.189253 7 H 0.132975 8 O -0.393368 9 O -0.393390 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.464337 2 C 0.161226 3 C 0.161195 8 O -0.393368 9 O -0.393390 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3960 Y= -0.0001 Z= 0.0001 Tot= 0.3960 N-N= 1.171021921383D+02 E-N=-1.997874912890D+02 KE=-1.523800387359D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.184185 -0.968032 2 O -1.074254 -0.819339 3 O -0.982047 -0.883935 4 O -0.888689 -0.756579 5 O -0.816776 -0.678228 6 O -0.662692 -0.555647 7 O -0.635833 -0.525359 8 O -0.585028 -0.417083 9 O -0.580463 -0.466713 10 O -0.509923 -0.395634 11 O -0.496652 -0.285027 12 O -0.470925 -0.400942 13 O -0.465387 -0.252216 14 O -0.324621 -0.214266 15 V 0.023962 -0.208786 16 V 0.047253 -0.141217 17 V 0.069216 -0.101668 18 V 0.097530 -0.085549 19 V 0.149929 -0.060811 20 V 0.162804 -0.154344 21 V 0.173958 -0.233501 22 V 0.180771 -0.205774 23 V 0.198747 -0.178703 24 V 0.200354 -0.206326 Total kinetic energy from orbitals=-1.523800387359D+01 1|1| IMPERIAL COLLEGE-CHWS-268|FOpt|RPM6|ZDO|C3H4O2|MW4015|19-Nov-2017 |0||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint||Title Card Required||0,1|C,-0.5977402111,-0.7033472404,0.0001 112369|C,1.2527224193,0.6456798512,0.0000350737|C,0.1756652089,1.45211 37011,-0.0003493169|H,-0.943663053,-1.164986146,0.9336574877|H,2.31420 79012,0.7671678622,0.0001675641|H,-0.0068216234,2.5048158418,-0.000640 8109|H,-0.9434131437,-1.1655442646,-0.9332473952|O,0.8611460588,-0.701 423877,0.0003097271|O,-1.006694877,0.6969906717,-0.0003598464||Version =EM64W-G09RevD.01|State=1-A|HF=-0.0880313|RMSD=5.453e-009|RMSF=5.184e- 005|Dipole=0.0933965,0.1246789,0.0000282|PG=C01 [X(C3H4O2)]||@ Time has a wonderful way of weeding out the trivial. -- Richard Ben Sapir Job cpu time: 0 days 0 hours 0 minutes 11.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Nov 19 16:31:32 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\y3com\exercise (2)\13pm6run.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.5977402111,-0.7033472404,0.0001112369 C,0,1.2527224193,0.6456798512,0.0000350737 C,0,0.1756652089,1.4521137011,-0.0003493169 H,0,-0.943663053,-1.164986146,0.9336574877 H,0,2.3142079012,0.7671678622,0.0001675641 H,0,-0.0068216234,2.5048158418,-0.0006408109 H,0,-0.9434131437,-1.1655442646,-0.9332473952 O,0,0.8611460588,-0.701423877,0.0003097271 O,0,-1.006694877,0.6969906717,-0.0003598464 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0974 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.0974 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.4589 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.4588 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3455 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.0684 calculate D2E/DX2 analytically ! ! R7 R(2,8) 1.4029 calculate D2E/DX2 analytically ! ! R8 R(3,6) 1.0684 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.4029 calculate D2E/DX2 analytically ! ! A1 A(4,1,7) 116.5555 calculate D2E/DX2 analytically ! ! A2 A(4,1,8) 108.4006 calculate D2E/DX2 analytically ! ! A3 A(4,1,9) 108.4036 calculate D2E/DX2 analytically ! ! A4 A(7,1,8) 108.401 calculate D2E/DX2 analytically ! ! A5 A(7,1,9) 108.4038 calculate D2E/DX2 analytically ! ! A6 A(8,1,9) 106.2044 calculate D2E/DX2 analytically ! ! A7 A(3,2,5) 136.6473 calculate D2E/DX2 analytically ! ! A8 A(3,2,8) 110.6155 calculate D2E/DX2 analytically ! ! A9 A(5,2,8) 112.7372 calculate D2E/DX2 analytically ! ! A10 A(2,3,6) 136.6581 calculate D2E/DX2 analytically ! ! A11 A(2,3,9) 110.6118 calculate D2E/DX2 analytically ! ! A12 A(6,3,9) 112.7301 calculate D2E/DX2 analytically ! ! A13 A(1,8,2) 106.2836 calculate D2E/DX2 analytically ! ! A14 A(1,9,3) 106.2847 calculate D2E/DX2 analytically ! ! D1 D(4,1,8,2) -116.3027 calculate D2E/DX2 analytically ! ! D2 D(7,1,8,2) 116.3092 calculate D2E/DX2 analytically ! ! D3 D(9,1,8,2) 0.003 calculate D2E/DX2 analytically ! ! D4 D(4,1,9,3) 116.3007 calculate D2E/DX2 analytically ! ! D5 D(7,1,9,3) -116.3074 calculate D2E/DX2 analytically ! ! D6 D(8,1,9,3) -0.0031 calculate D2E/DX2 analytically ! ! D7 D(5,2,3,6) -0.0016 calculate D2E/DX2 analytically ! ! D8 D(5,2,3,9) 179.9987 calculate D2E/DX2 analytically ! ! D9 D(8,2,3,6) 179.9996 calculate D2E/DX2 analytically ! ! D10 D(8,2,3,9) -0.0001 calculate D2E/DX2 analytically ! ! D11 D(3,2,8,1) -0.0019 calculate D2E/DX2 analytically ! ! D12 D(5,2,8,1) 179.999 calculate D2E/DX2 analytically ! ! D13 D(2,3,9,1) 0.0021 calculate D2E/DX2 analytically ! ! D14 D(6,3,9,1) -179.9977 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.597740 -0.703347 0.000111 2 6 0 1.252722 0.645680 0.000035 3 6 0 0.175665 1.452114 -0.000349 4 1 0 -0.943663 -1.164986 0.933657 5 1 0 2.314208 0.767168 0.000168 6 1 0 -0.006822 2.504816 -0.000641 7 1 0 -0.943413 -1.165544 -0.933247 8 8 0 0.861146 -0.701424 0.000310 9 8 0 -1.006695 0.696991 -0.000360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.289997 0.000000 3 C 2.290015 1.345507 0.000000 4 H 1.097398 2.995709 2.995743 0.000000 5 H 3.262186 1.068415 2.245555 3.901070 0.000000 6 H 3.262131 2.245626 1.068402 3.901030 2.899414 7 H 1.097394 2.995757 2.995792 1.866905 3.901120 8 O 1.458888 1.402862 2.260002 2.084074 2.065950 9 O 1.458832 2.260000 1.402921 2.084063 3.321644 6 7 8 9 6 H 0.000000 7 H 3.901090 0.000000 8 O 3.321647 2.084075 0.000000 9 O 2.065909 2.084063 2.333322 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.183481 -0.000082 0.000016 2 6 0 1.005516 -0.672675 0.000005 3 6 0 1.005436 0.672832 0.000005 4 1 0 -1.760455 -0.000161 0.933495 5 1 0 1.739016 -1.449520 0.000002 6 1 0 1.738688 1.449894 0.000022 7 1 0 -1.760533 -0.000163 -0.933410 8 8 0 -0.307483 -1.166693 -0.000015 9 8 0 -0.307709 1.166630 -0.000019 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6841157 8.3677387 4.3915713 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.236454231115 -0.000154130680 0.000030740165 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 1.900149237114 -1.271170706215 0.000010375897 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 1.899998444532 1.271468221082 0.000010194459 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H4 Shell 4 S 6 bf 13 - 13 -3.326778326108 -0.000304894890 1.764049272011 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H5 Shell 5 S 6 bf 14 - 14 3.286263818345 -2.739195027389 0.000004498629 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 15 - 15 3.285643246387 2.739902582136 0.000041759636 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H7 Shell 7 S 6 bf 16 - 16 -3.326924485849 -0.000307447080 -1.763889858972 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O8 Shell 8 SP 6 bf 17 - 20 -0.581059419049 -2.204729875004 -0.000029114036 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O9 Shell 9 SP 6 bf 21 - 24 -0.581486200446 2.204610435266 -0.000035077768 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 There are 24 symmetry adapted cartesian basis functions of A symmetry. There are 24 symmetry adapted basis functions of A symmetry. 24 basis functions, 144 primitive gaussians, 24 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 117.1021921383 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 24 RedAO= F EigKep= 0.00D+00 NBF= 24 NBsUse= 24 1.00D-04 EigRej= 0.00D+00 NBFU= 24 Initial guess from the checkpoint file: "H:\y3com\exercise (2)\13pm6run.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=888082. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.880312559956E-01 A.U. after 2 cycles NFock= 1 Conv=0.10D-08 -V/T= 0.9942 Range of M.O.s used for correlation: 1 24 NBasis= 24 NAE= 14 NBE= 14 NFC= 0 NFV= 0 NROrb= 24 NOA= 14 NOB= 14 NVA= 10 NVB= 10 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=871704. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 30. LinEq1: Iter= 0 NonCon= 30 RMS=3.88D-01 Max=3.59D+00 NDo= 30 AX will form 30 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 30 RMS=6.38D-02 Max=3.12D-01 NDo= 30 LinEq1: Iter= 2 NonCon= 30 RMS=8.76D-03 Max=4.05D-02 NDo= 30 LinEq1: Iter= 3 NonCon= 30 RMS=1.11D-03 Max=5.99D-03 NDo= 30 LinEq1: Iter= 4 NonCon= 30 RMS=1.30D-04 Max=5.31D-04 NDo= 30 LinEq1: Iter= 5 NonCon= 30 RMS=1.44D-05 Max=6.84D-05 NDo= 30 LinEq1: Iter= 6 NonCon= 30 RMS=1.23D-06 Max=6.41D-06 NDo= 30 LinEq1: Iter= 7 NonCon= 12 RMS=1.47D-07 Max=8.17D-07 NDo= 30 LinEq1: Iter= 8 NonCon= 1 RMS=1.12D-08 Max=4.94D-08 NDo= 30 LinEq1: Iter= 9 NonCon= 0 RMS=9.21D-10 Max=4.32D-09 NDo= 30 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 30.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.18419 -1.07425 -0.98205 -0.88869 -0.81678 Alpha occ. eigenvalues -- -0.66269 -0.63583 -0.58503 -0.58046 -0.50992 Alpha occ. eigenvalues -- -0.49665 -0.47092 -0.46539 -0.32462 Alpha virt. eigenvalues -- 0.02396 0.04725 0.06922 0.09753 0.14993 Alpha virt. eigenvalues -- 0.16280 0.17396 0.18077 0.19875 0.20035 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18419 -1.07425 -0.98205 -0.88869 -0.81678 1 1 C 1S 0.32599 0.00007 -0.42042 0.48814 0.00000 2 1PX 0.19670 0.00000 0.02618 -0.12649 -0.00003 3 1PY 0.00002 0.24408 0.00001 -0.00004 0.29842 4 1PZ 0.00000 0.00000 0.00000 0.00001 0.00000 5 2 C 1S 0.30240 -0.15640 0.46784 0.20696 0.35750 6 1PX -0.18268 0.14623 0.06724 0.16011 0.01312 7 1PY 0.07669 0.11883 0.13146 0.21934 -0.26194 8 1PZ 0.00000 0.00000 0.00000 0.00001 0.00000 9 3 C 1S 0.30236 0.15638 0.46786 0.20696 -0.35751 10 1PX -0.18264 -0.14624 0.06722 0.16014 -0.01304 11 1PY -0.07674 0.11878 -0.13143 -0.21932 -0.26195 12 1PZ 0.00000 0.00000 0.00000 0.00001 0.00000 13 4 H 1S 0.09988 0.00002 -0.19038 0.25364 0.00000 14 5 H 1S 0.06461 -0.06341 0.19140 0.07328 0.27372 15 6 H 1S 0.06461 0.06341 0.19140 0.07326 -0.27373 16 7 H 1S 0.09988 0.00002 -0.19038 0.25364 0.00000 17 8 O 1S 0.48039 -0.62725 -0.15202 -0.36152 -0.13943 18 1PX 0.07056 -0.06806 0.26700 -0.16034 0.40039 19 1PY 0.21670 -0.09020 -0.05770 0.17367 -0.06480 20 1PZ 0.00001 0.00000 0.00000 0.00001 0.00000 21 9 O 1S 0.48033 0.62729 -0.15193 -0.36158 0.13939 22 1PX 0.07056 0.06801 0.26701 -0.16030 -0.40039 23 1PY -0.21669 -0.09024 0.05775 -0.17369 -0.06486 24 1PZ 0.00001 0.00001 0.00000 0.00001 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -0.66269 -0.63583 -0.58503 -0.58046 -0.50992 1 1 C 1S -0.12181 0.00001 0.15403 -0.00011 -0.07262 2 1PX 0.32908 0.00000 -0.33059 0.00024 -0.40828 3 1PY 0.00002 0.00000 0.00022 0.37327 -0.00004 4 1PZ 0.00000 0.59821 -0.00002 -0.00001 0.00002 5 2 C 1S -0.10188 0.00000 -0.01675 -0.19198 0.04043 6 1PX -0.26843 -0.00002 -0.32715 -0.33105 -0.09706 7 1PY 0.29005 -0.00002 -0.22275 0.13394 0.42777 8 1PZ 0.00000 0.21977 -0.00003 -0.00001 0.00000 9 3 C 1S -0.10190 0.00000 -0.01650 0.19202 0.04044 10 1PX -0.26838 -0.00002 -0.32669 0.33150 -0.09687 11 1PY -0.29010 0.00002 0.22289 0.13372 -0.42776 12 1PZ 0.00000 0.21976 -0.00003 0.00001 0.00000 13 4 H 1S -0.18055 0.32934 0.20744 -0.00017 0.12900 14 5 H 1S -0.30208 0.00000 -0.04883 -0.33251 -0.26277 15 6 H 1S -0.30210 0.00000 -0.04832 0.33261 -0.26269 16 7 H 1S -0.18056 -0.32931 0.20748 -0.00016 0.12899 17 8 O 1S -0.18854 -0.00001 -0.17704 0.08001 0.13993 18 1PX 0.04363 0.00003 0.44662 0.36596 -0.00733 19 1PY 0.33252 -0.00001 0.02670 -0.12108 -0.33855 20 1PZ 0.00000 0.40536 -0.00003 -0.00002 0.00000 21 9 O 1S -0.18853 -0.00001 -0.17708 -0.07983 0.13999 22 1PX 0.04370 0.00002 0.44607 -0.36660 -0.00749 23 1PY -0.33249 0.00001 -0.02672 -0.12116 0.33875 24 1PZ 0.00000 0.40536 -0.00002 0.00001 -0.00001 11 12 13 14 15 O O O O V Eigenvalues -- -0.49665 -0.47092 -0.46539 -0.32462 0.02396 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 1PX 0.00010 -0.00002 0.00000 0.00000 0.00000 3 1PY -0.23917 0.00000 -0.00002 0.00000 0.00004 4 1PZ 0.00000 -0.41897 -0.00066 -0.13213 0.00000 5 2 C 1S 0.07717 0.00000 0.00001 0.00000 0.00000 6 1PX -0.19886 -0.00001 0.00000 0.00000 0.00000 7 1PY 0.03511 0.00000 0.00001 0.00000 0.00000 8 1PZ 0.00002 0.47741 -0.20157 -0.47328 0.67755 9 3 C 1S -0.07718 0.00000 -0.00001 0.00000 0.00000 10 1PX 0.19895 -0.00002 0.00000 0.00001 0.00000 11 1PY 0.03527 0.00000 0.00000 0.00000 0.00001 12 1PZ -0.00001 0.47677 0.20307 -0.47332 -0.67753 13 4 H 1S -0.00003 -0.30738 -0.00049 -0.16656 0.00000 14 5 H 1S -0.08366 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.08377 0.00000 -0.00001 0.00000 -0.00001 16 7 H 1S -0.00003 0.30738 0.00049 0.16655 0.00000 17 8 O 1S -0.19800 0.00000 -0.00001 0.00000 0.00001 18 1PX 0.13511 0.00000 0.00000 0.00000 0.00000 19 1PY 0.60019 -0.00001 0.00006 0.00000 0.00002 20 1PZ 0.00006 0.30129 -0.67706 0.48941 -0.20234 21 9 O 1S 0.19799 0.00000 0.00001 0.00000 -0.00001 22 1PX -0.13529 0.00001 0.00000 -0.00001 0.00000 23 1PY 0.60006 0.00000 0.00006 0.00001 0.00002 24 1PZ -0.00006 0.29915 0.67802 0.48941 0.20230 16 17 18 19 20 V V V V V Eigenvalues -- 0.04725 0.06922 0.09753 0.14993 0.16280 1 1 C 1S -0.00006 0.31461 0.27055 0.00002 -0.00003 2 1PX -0.00018 0.45255 0.45112 -0.00002 0.00004 3 1PY 0.66809 0.00005 0.00016 0.43592 -0.12334 4 1PZ 0.00000 -0.00002 -0.00002 0.00000 0.00000 5 2 C 1S -0.10335 0.14847 -0.12643 0.32229 0.43205 6 1PX 0.28631 -0.30077 0.35589 -0.33613 0.20721 7 1PY 0.16576 -0.09380 0.10717 -0.05586 0.45112 8 1PZ -0.00002 -0.00001 0.00000 -0.00001 0.00000 9 3 C 1S 0.10335 0.14848 -0.12634 -0.32225 -0.43212 10 1PX -0.28645 -0.30090 0.35584 0.33613 -0.20725 11 1PY 0.16574 0.09378 -0.10708 -0.05578 0.45102 12 1PZ 0.00003 0.00000 0.00001 0.00001 0.00000 13 4 H 1S -0.00001 -0.08617 0.06851 0.00000 0.00004 14 5 H 1S 0.12367 -0.00972 -0.13952 -0.09888 -0.21101 15 6 H 1S -0.12359 -0.00971 -0.13959 0.09886 0.21107 16 7 H 1S -0.00001 -0.08618 0.06852 0.00000 0.00004 17 8 O 1S 0.19787 -0.16535 0.02532 -0.03030 0.02512 18 1PX -0.02166 -0.15025 0.40158 -0.41748 0.08874 19 1PY 0.31906 -0.41146 -0.14649 0.00750 -0.07905 20 1PZ 0.00002 -0.00001 0.00000 0.00000 0.00000 21 9 O 1S -0.19786 -0.16538 0.02523 0.03026 -0.02510 22 1PX 0.02150 -0.15036 0.40156 0.41746 -0.08869 23 1PY 0.31894 0.41149 0.14670 0.00761 -0.07906 24 1PZ -0.00002 -0.00001 0.00000 0.00000 0.00000 21 22 23 24 V V V V Eigenvalues -- 0.17396 0.18077 0.19875 0.20035 1 1 C 1S -0.50731 -0.00003 0.00023 0.07298 2 1PX 0.38833 0.00005 0.00011 0.03516 3 1PY 0.00006 0.00000 -0.05711 0.00018 4 1PZ -0.00006 0.67018 0.00000 -0.00001 5 2 C 1S -0.00070 0.00000 -0.06158 -0.31054 6 1PX -0.06054 -0.00001 -0.30252 -0.16454 7 1PY -0.00463 0.00000 0.40591 0.30151 8 1PZ 0.00000 0.00878 0.00000 0.00000 9 3 C 1S -0.00065 0.00000 0.05976 -0.31087 10 1PX -0.06051 -0.00001 0.30144 -0.16620 11 1PY 0.00457 0.00000 0.40418 -0.30401 12 1PZ 0.00000 0.00878 0.00001 -0.00001 13 4 H 1S 0.53331 -0.51893 -0.00009 -0.02582 14 5 H 1S 0.04308 0.00001 0.48512 0.51795 15 6 H 1S 0.04304 0.00001 -0.48204 0.52080 16 7 H 1S 0.53324 0.51900 -0.00008 -0.02583 17 8 O 1S -0.03113 0.00000 -0.02849 -0.00181 18 1PX -0.07025 -0.00001 -0.00111 0.08975 19 1PY -0.00987 0.00000 -0.06922 -0.05165 20 1PZ 0.00001 -0.07765 0.00000 0.00000 21 9 O 1S -0.03113 0.00000 0.02847 -0.00197 22 1PX -0.07024 -0.00001 0.00165 0.08975 23 1PY 0.00987 0.00000 -0.06888 0.05207 24 1PZ 0.00001 -0.07766 0.00000 0.00000 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.13028 2 1PX -0.13997 0.87930 3 1PY -0.00002 0.00003 0.69032 4 1PZ 0.00001 0.00001 0.00000 1.10171 5 2 C 1S 0.01963 0.00202 -0.04322 0.00000 1.12105 6 1PX -0.04053 0.00985 -0.07297 0.00000 0.13656 7 1PY -0.04781 -0.02947 -0.01527 0.00000 -0.02734 8 1PZ 0.00000 0.00000 -0.00001 -0.01177 0.00000 9 3 C 1S 0.01963 0.00201 0.04322 0.00000 0.34071 10 1PX -0.04054 0.00983 0.07298 0.00000 0.01636 11 1PY 0.04781 0.02949 -0.01527 0.00000 -0.51346 12 1PZ 0.00000 0.00000 0.00000 -0.01177 0.00000 13 4 H 1S 0.56199 -0.39615 -0.00005 0.69561 0.02758 14 5 H 1S 0.04951 0.06475 -0.07581 0.00000 0.62074 15 6 H 1S 0.04950 0.06473 0.07581 0.00000 -0.03991 16 7 H 1S 0.56199 -0.39620 -0.00005 -0.69558 0.02758 17 8 O 1S 0.05906 0.15119 -0.23501 -0.00001 0.08955 18 1PX -0.20710 -0.17812 0.41454 0.00001 0.38960 19 1PY 0.33575 0.51601 -0.46015 -0.00002 0.17394 20 1PZ 0.00001 0.00001 -0.00002 0.10408 0.00001 21 9 O 1S 0.05907 0.15116 0.23506 -0.00001 0.01901 22 1PX -0.20706 -0.17794 -0.41451 0.00001 0.01403 23 1PY -0.33582 -0.51598 -0.46028 0.00002 0.06811 24 1PZ 0.00001 0.00001 0.00002 0.10409 0.00000 6 7 8 9 10 6 1PX 0.84546 7 1PY -0.10788 0.97983 8 1PZ -0.00001 0.00000 1.08169 9 3 C 1S 0.01628 0.51349 0.00000 1.12107 10 1PX 0.16196 0.04173 -0.00001 0.13656 0.84539 11 1PY -0.04163 -0.57232 0.00000 0.02736 0.10787 12 1PZ -0.00001 0.00000 0.91798 0.00000 -0.00001 13 4 H 1S -0.04460 -0.01030 0.00911 0.02758 -0.04460 14 5 H 1S 0.51280 -0.53934 0.00000 -0.03991 0.02822 15 6 H 1S 0.02821 -0.03265 0.00000 0.62076 0.51266 16 7 H 1S -0.04460 -0.01031 -0.00911 0.02758 -0.04461 17 8 O 1S -0.28316 -0.10416 -0.00001 0.01902 0.03942 18 1PX -0.66089 -0.28766 -0.00001 0.01404 -0.04919 19 1PY -0.34821 0.00784 -0.00001 -0.06812 0.02499 20 1PZ -0.00002 -0.00001 0.27555 0.00000 0.00001 21 9 O 1S 0.03941 0.03298 0.00000 0.08953 -0.28317 22 1PX -0.04916 -0.05085 0.00000 0.38958 -0.66102 23 1PY -0.02499 0.03681 -0.00001 -0.17385 0.34810 24 1PZ 0.00001 0.00000 -0.27278 0.00001 -0.00002 11 12 13 14 15 11 1PY 0.97987 12 1PZ 0.00000 1.08174 13 4 H 1S 0.01030 0.00911 0.86703 14 5 H 1S 0.03264 0.00000 -0.00165 0.81075 15 6 H 1S 0.53946 0.00001 -0.00165 0.02454 0.81075 16 7 H 1S 0.01030 -0.00911 -0.05569 -0.00166 -0.00166 17 8 O 1S -0.03298 0.00000 0.00114 -0.00829 0.02525 18 1PX 0.05084 0.00000 -0.00137 -0.01645 0.06042 19 1PY 0.03682 0.00001 -0.04298 -0.03815 0.04979 20 1PZ 0.00000 -0.27282 -0.08059 0.00000 0.00000 21 9 O 1S 0.10410 -0.00001 0.00114 0.02526 -0.00829 22 1PX 0.28753 -0.00001 -0.00138 0.06043 -0.01645 23 1PY 0.00793 0.00001 0.04299 -0.04977 0.03815 24 1PZ 0.00001 0.27550 -0.08061 0.00000 0.00000 16 17 18 19 20 16 7 H 1S 0.86703 17 8 O 1S 0.00114 1.85907 18 1PX -0.00138 -0.09531 1.24107 19 1PY -0.04299 -0.25523 0.03586 1.38716 20 1PZ 0.08059 -0.00001 0.00000 -0.00001 1.90606 21 9 O 1S 0.00114 0.02510 -0.05276 -0.00374 0.00000 22 1PX -0.00138 -0.05276 -0.02844 -0.03197 0.00000 23 1PY 0.04299 0.00374 0.03192 0.16150 0.00000 24 1PZ 0.08060 0.00000 0.00000 0.00000 0.06981 21 22 23 24 21 9 O 1S 1.85907 22 1PX -0.09532 1.24109 23 1PY 0.25522 -0.03590 1.38714 24 1PZ -0.00001 0.00000 0.00002 1.90609 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.13028 2 1PX 0.00000 0.87930 3 1PY 0.00000 0.00000 0.69032 4 1PZ 0.00000 0.00000 0.00000 1.10171 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.12105 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.84546 7 1PY 0.00000 0.97983 8 1PZ 0.00000 0.00000 1.08169 9 3 C 1S 0.00000 0.00000 0.00000 1.12107 10 1PX 0.00000 0.00000 0.00000 0.00000 0.84539 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 0.97987 12 1PZ 0.00000 1.08174 13 4 H 1S 0.00000 0.00000 0.86703 14 5 H 1S 0.00000 0.00000 0.00000 0.81075 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.81075 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 H 1S 0.86703 17 8 O 1S 0.00000 1.85907 18 1PX 0.00000 0.00000 1.24107 19 1PY 0.00000 0.00000 0.00000 1.38716 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.90606 21 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 21 9 O 1S 1.85907 22 1PX 0.00000 1.24109 23 1PY 0.00000 0.00000 1.38714 24 1PZ 0.00000 0.00000 0.00000 1.90609 Gross orbital populations: 1 1 1 C 1S 1.13028 2 1PX 0.87930 3 1PY 0.69032 4 1PZ 1.10171 5 2 C 1S 1.12105 6 1PX 0.84546 7 1PY 0.97983 8 1PZ 1.08169 9 3 C 1S 1.12107 10 1PX 0.84539 11 1PY 0.97987 12 1PZ 1.08174 13 4 H 1S 0.86703 14 5 H 1S 0.81075 15 6 H 1S 0.81075 16 7 H 1S 0.86703 17 8 O 1S 1.85907 18 1PX 1.24107 19 1PY 1.38716 20 1PZ 1.90606 21 9 O 1S 1.85907 22 1PX 1.24109 23 1PY 1.38714 24 1PZ 1.90609 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.801609 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.028025 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.028058 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.867029 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.810749 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.810747 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 1 C 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 7 H 0.867025 0.000000 0.000000 8 O 0.000000 6.393368 0.000000 9 O 0.000000 0.000000 6.393390 Mulliken charges: 1 1 C 0.198391 2 C -0.028025 3 C -0.028058 4 H 0.132971 5 H 0.189251 6 H 0.189253 7 H 0.132975 8 O -0.393368 9 O -0.393390 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.464337 2 C 0.161226 3 C 0.161195 8 O -0.393368 9 O -0.393390 APT charges: 1 1 C 0.361115 2 C 0.081430 3 C 0.081342 4 H 0.094089 5 H 0.236814 6 H 0.236822 7 H 0.094095 8 O -0.592852 9 O -0.592852 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.549300 2 C 0.318244 3 C 0.318164 8 O -0.592852 9 O -0.592852 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3960 Y= -0.0001 Z= 0.0001 Tot= 0.3960 N-N= 1.171021921383D+02 E-N=-1.997874912811D+02 KE=-1.523800387575D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.184185 -0.968032 2 O -1.074254 -0.819339 3 O -0.982047 -0.883935 4 O -0.888689 -0.756579 5 O -0.816776 -0.678228 6 O -0.662692 -0.555647 7 O -0.635833 -0.525359 8 O -0.585028 -0.417083 9 O -0.580463 -0.466713 10 O -0.509923 -0.395634 11 O -0.496652 -0.285027 12 O -0.470925 -0.400942 13 O -0.465387 -0.252216 14 O -0.324621 -0.214266 15 V 0.023962 -0.208786 16 V 0.047253 -0.141217 17 V 0.069216 -0.101668 18 V 0.097530 -0.085549 19 V 0.149929 -0.060811 20 V 0.162804 -0.154344 21 V 0.173958 -0.233501 22 V 0.180771 -0.205774 23 V 0.198747 -0.178703 24 V 0.200354 -0.206326 Total kinetic energy from orbitals=-1.523800387575D+01 Exact polarizability: 32.808 0.000 47.207 0.000 0.000 11.152 Approx polarizability: 25.496 -0.001 38.702 0.000 0.000 6.709 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0783 -0.0635 -0.0005 2.6042 4.5182 5.9062 Low frequencies --- 215.3399 404.7583 695.3127 Diagonal vibrational polarizability: 4.3767704 5.1828771 21.5837890 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 215.3399 404.7583 695.3127 Red. masses -- 2.8363 2.9005 6.8759 Frc consts -- 0.0775 0.2800 1.9586 IR Inten -- 31.2839 0.0000 0.7685 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.20 0.00 0.00 0.00 -0.28 0.00 0.00 2 6 0.00 0.00 0.11 0.00 0.00 0.24 0.20 0.02 0.00 3 6 0.00 0.00 0.11 0.00 0.00 -0.24 0.20 -0.02 0.00 4 1 0.42 0.00 0.46 0.00 -0.06 0.00 -0.36 0.00 -0.03 5 1 0.00 0.00 0.21 0.00 0.00 0.65 -0.20 -0.34 0.00 6 1 0.00 0.00 0.21 0.00 0.00 -0.65 -0.20 0.34 0.00 7 1 -0.42 0.00 0.46 0.00 0.06 0.00 -0.36 0.00 0.03 8 8 0.00 0.00 -0.20 0.00 0.00 -0.15 -0.01 0.37 0.00 9 8 0.00 0.00 -0.20 0.00 0.00 0.15 -0.01 -0.37 0.00 4 5 6 A A A Frequencies -- 793.5471 797.8423 826.2084 Red. masses -- 1.5050 8.3764 1.1867 Frc consts -- 0.5584 3.1415 0.4773 IR Inten -- 0.0000 5.3752 81.1700 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.26 0.00 0.00 0.00 -0.01 2 6 0.00 0.00 -0.15 -0.28 0.33 0.00 0.00 0.00 0.09 3 6 0.00 0.00 0.15 0.28 0.33 0.00 0.00 0.00 0.09 4 1 0.00 -0.01 0.00 0.00 0.10 0.00 0.01 0.00 -0.01 5 1 0.00 0.00 0.69 -0.31 0.30 0.00 0.00 0.00 -0.70 6 1 0.00 0.00 -0.69 0.31 0.30 0.00 0.00 0.00 -0.70 7 1 0.00 0.01 0.00 0.00 0.10 0.00 -0.01 0.00 -0.01 8 8 0.00 0.00 0.01 -0.23 -0.17 0.00 0.00 0.00 -0.02 9 8 0.00 0.00 -0.01 0.23 -0.17 0.00 0.00 0.00 -0.02 7 8 9 A A A Frequencies -- 977.2097 987.8539 1023.1783 Red. masses -- 2.3250 1.4895 1.0389 Frc consts -- 1.3081 0.8564 0.6408 IR Inten -- 78.8468 2.8859 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.24 0.00 0.00 0.00 0.19 0.00 0.00 0.00 2 6 0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 3 6 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 4 1 0.00 0.36 0.00 -0.64 0.00 -0.27 0.00 0.71 0.00 5 1 0.41 0.38 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 6 1 -0.41 0.38 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 7 1 0.00 0.36 0.00 0.64 0.00 -0.27 0.00 -0.71 0.00 8 8 -0.01 -0.15 0.00 0.00 0.00 -0.05 0.00 0.00 -0.03 9 8 0.01 -0.15 0.00 0.00 0.00 -0.05 0.00 0.00 0.03 10 11 12 A A A Frequencies -- 1045.8471 1047.0670 1121.2643 Red. masses -- 2.1408 6.2208 2.4389 Frc consts -- 1.3797 4.0183 1.8066 IR Inten -- 27.3314 58.0785 2.1452 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 0.00 0.00 -0.01 -0.27 0.00 0.12 0.00 0.00 2 6 -0.02 -0.02 0.00 0.34 0.01 0.00 -0.16 0.01 0.00 3 6 -0.03 0.02 0.00 -0.34 0.00 0.00 -0.16 -0.01 0.00 4 1 0.24 0.00 0.02 -0.01 0.36 0.00 0.14 0.00 0.04 5 1 -0.45 -0.42 0.00 0.39 0.15 0.00 0.37 0.53 0.00 6 1 -0.46 0.43 0.00 -0.36 0.12 0.00 0.37 -0.53 0.00 7 1 0.24 0.00 -0.02 -0.01 0.36 0.00 0.14 0.00 -0.04 8 8 -0.07 0.07 0.00 -0.24 0.06 0.00 0.04 0.15 0.00 9 8 -0.07 -0.06 0.00 0.24 0.07 0.00 0.04 -0.15 0.00 13 14 15 A A A Frequencies -- 1181.1156 1197.7617 1284.3618 Red. masses -- 3.2829 1.2758 1.1298 Frc consts -- 2.6983 1.0784 1.0980 IR Inten -- 145.7247 2.5985 3.3555 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.00 0.00 0.00 0.01 0.00 -0.09 0.00 0.00 2 6 0.18 0.00 0.00 0.07 0.05 0.00 0.03 0.00 0.00 3 6 0.18 0.00 0.00 -0.07 0.05 0.00 0.03 0.00 0.00 4 1 -0.10 0.00 -0.11 0.00 0.42 0.00 0.57 0.00 0.41 5 1 0.52 0.35 0.00 -0.40 -0.39 0.00 0.04 0.02 0.00 6 1 0.51 -0.35 0.00 0.40 -0.39 0.00 0.04 -0.02 0.00 7 1 -0.10 0.00 0.11 0.00 0.42 0.00 0.57 0.00 -0.41 8 8 -0.21 0.00 0.00 0.04 -0.05 0.00 -0.03 0.00 0.00 9 8 -0.21 0.00 0.00 -0.04 -0.05 0.00 -0.03 0.00 0.00 16 17 18 A A A Frequencies -- 1306.8956 1698.8308 2659.8239 Red. masses -- 1.6739 7.5863 1.0966 Frc consts -- 1.6845 12.8998 4.5708 IR Inten -- 27.2578 18.5271 39.1342 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.15 0.00 0.03 0.00 0.00 0.00 0.00 -0.09 2 6 -0.09 -0.06 0.00 0.02 0.55 0.00 0.00 0.00 0.00 3 6 0.09 -0.06 0.00 0.02 -0.55 0.00 0.00 0.00 0.00 4 1 0.00 0.63 0.00 0.02 0.00 -0.02 -0.40 0.00 0.58 5 1 0.19 0.19 0.00 -0.38 0.24 0.00 0.00 0.00 0.00 6 1 -0.19 0.19 0.00 -0.38 -0.24 0.00 0.00 0.00 0.00 7 1 0.00 0.63 0.00 0.02 0.00 0.02 0.40 0.00 0.58 8 8 0.06 0.05 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 9 8 -0.06 0.05 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 2697.0936 2770.6570 2784.4421 Red. masses -- 1.0397 1.0757 1.0954 Frc consts -- 4.4561 4.8653 5.0037 IR Inten -- 32.8228 236.6024 131.3558 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.03 0.04 0.00 0.04 -0.05 0.00 3 6 0.00 0.00 0.00 0.03 0.04 0.00 0.04 0.05 0.00 4 1 0.37 0.00 -0.60 0.00 0.00 0.00 0.01 0.00 -0.02 5 1 0.02 -0.02 0.00 0.49 -0.51 0.00 -0.49 0.50 0.00 6 1 0.02 0.02 0.00 -0.49 -0.51 0.00 -0.49 -0.51 0.00 7 1 0.37 0.00 0.60 0.00 0.00 0.00 0.01 0.00 0.02 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 8 and mass 15.99491 Molecular mass: 72.02113 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 207.82095 215.67848 410.95569 X -0.00034 1.00000 0.00000 Y 1.00000 0.00034 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.41677 0.40159 0.21076 Rotational constants (GHZ): 8.68412 8.36774 4.39157 Zero-point vibrational energy 164584.7 (Joules/Mol) 39.33668 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 309.83 582.36 1000.40 1141.74 1147.92 (Kelvin) 1188.73 1405.99 1421.30 1472.12 1504.74 1506.49 1613.25 1699.36 1723.31 1847.91 1880.33 2444.24 3826.89 3880.51 3986.35 4006.19 Zero-point correction= 0.062687 (Hartree/Particle) Thermal correction to Energy= 0.066963 Thermal correction to Enthalpy= 0.067908 Thermal correction to Gibbs Free Energy= 0.035754 Sum of electronic and zero-point Energies= -0.025344 Sum of electronic and thermal Energies= -0.021068 Sum of electronic and thermal Enthalpies= -0.020124 Sum of electronic and thermal Free Energies= -0.052278 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 42.020 14.832 67.674 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.740 Rotational 0.889 2.981 24.425 Vibrational 40.243 8.870 4.509 Vibration 1 0.645 1.818 1.998 Vibration 2 0.770 1.460 0.945 Q Log10(Q) Ln(Q) Total Bot 0.358519D-16 -16.445488 -37.867136 Total V=0 0.244606D+13 12.388467 28.525500 Vib (Bot) 0.307167D-28 -28.512625 -65.652746 Vib (Bot) 1 0.920343D+00 -0.036050 -0.083009 Vib (Bot) 2 0.438814D+00 -0.357720 -0.823681 Vib (V=0) 0.209570D+01 0.321330 0.739890 Vib (V=0) 1 0.154739D+01 0.189601 0.436571 Vib (V=0) 2 0.116525D+01 0.066419 0.152936 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.240240D+08 7.380645 16.994563 Rotational 0.485839D+05 4.686492 10.791047 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000154094 0.000180243 0.000000674 2 6 0.000025766 0.000018231 -0.000000880 3 6 -0.000026343 0.000002827 0.000000096 4 1 -0.000040233 -0.000052436 0.000002451 5 1 -0.000020177 -0.000039313 0.000000306 6 1 -0.000022184 -0.000026024 -0.000000359 7 1 -0.000040120 -0.000052346 -0.000003557 8 8 -0.000045069 -0.000011193 0.000000488 9 8 0.000014266 -0.000019988 0.000000781 ------------------------------------------------------------------- Cartesian Forces: Max 0.000180243 RMS 0.000051837 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000063741 RMS 0.000026123 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00541 0.00919 0.02380 0.02708 0.05655 Eigenvalues --- 0.07581 0.07802 0.08287 0.08822 0.09278 Eigenvalues --- 0.18553 0.23974 0.25107 0.25622 0.27002 Eigenvalues --- 0.27875 0.30399 0.33105 0.34810 0.43309 Eigenvalues --- 0.68999 Angle between quadratic step and forces= 36.49 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00023740 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07378 0.00004 0.00000 0.00020 0.00020 2.07398 R2 2.07377 0.00004 0.00000 0.00020 0.00020 2.07398 R3 2.75690 -0.00006 0.00000 -0.00035 -0.00035 2.75655 R4 2.75679 -0.00005 0.00000 -0.00024 -0.00024 2.75655 R5 2.54264 0.00002 0.00000 0.00002 0.00002 2.54266 R6 2.01901 -0.00002 0.00000 -0.00010 -0.00010 2.01892 R7 2.65102 -0.00002 0.00000 0.00009 0.00009 2.65111 R8 2.01899 -0.00002 0.00000 -0.00007 -0.00007 2.01892 R9 2.65114 -0.00004 0.00000 -0.00002 -0.00002 2.65111 A1 2.03428 -0.00005 0.00000 -0.00108 -0.00108 2.03320 A2 1.89195 0.00001 0.00000 0.00028 0.00028 1.89223 A3 1.89200 0.00001 0.00000 0.00023 0.00023 1.89223 A4 1.89195 0.00001 0.00000 0.00027 0.00027 1.89223 A5 1.89200 0.00001 0.00000 0.00022 0.00022 1.89223 A6 1.85362 0.00004 0.00000 0.00018 0.00018 1.85380 A7 2.38494 0.00004 0.00000 0.00047 0.00047 2.38541 A8 1.93060 -0.00001 0.00000 -0.00008 -0.00008 1.93053 A9 1.96764 -0.00003 0.00000 -0.00039 -0.00039 1.96725 A10 2.38513 0.00003 0.00000 0.00028 0.00028 2.38541 A11 1.93054 0.00000 0.00000 -0.00001 -0.00001 1.93053 A12 1.96751 -0.00003 0.00000 -0.00027 -0.00027 1.96725 A13 1.85500 -0.00001 0.00000 -0.00004 -0.00004 1.85496 A14 1.85502 -0.00001 0.00000 -0.00005 -0.00005 1.85496 D1 -2.02987 -0.00003 0.00000 -0.00055 -0.00055 -2.03041 D2 2.02998 0.00003 0.00000 0.00043 0.00043 2.03041 D3 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D4 2.02983 0.00003 0.00000 0.00058 0.00058 2.03041 D5 -2.02995 -0.00003 0.00000 -0.00046 -0.00046 -2.03041 D6 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D7 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D8 3.14157 0.00000 0.00000 0.00002 0.00002 3.14159 D9 3.14159 0.00000 0.00000 0.00001 0.00001 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D12 3.14158 0.00000 0.00000 0.00002 0.00002 -3.14159 D13 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D14 -3.14155 0.00000 0.00000 -0.00004 -0.00004 3.14159 Item Value Threshold Converged? Maximum Force 0.000064 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.000589 0.001800 YES RMS Displacement 0.000237 0.001200 YES Predicted change in Energy=-1.163553D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0974 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0974 -DE/DX = 0.0 ! ! R3 R(1,8) 1.4589 -DE/DX = -0.0001 ! ! R4 R(1,9) 1.4588 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3455 -DE/DX = 0.0 ! ! R6 R(2,5) 1.0684 -DE/DX = 0.0 ! ! R7 R(2,8) 1.4029 -DE/DX = 0.0 ! ! R8 R(3,6) 1.0684 -DE/DX = 0.0 ! ! R9 R(3,9) 1.4029 -DE/DX = 0.0 ! ! A1 A(4,1,7) 116.5555 -DE/DX = -0.0001 ! ! A2 A(4,1,8) 108.4006 -DE/DX = 0.0 ! ! A3 A(4,1,9) 108.4036 -DE/DX = 0.0 ! ! A4 A(7,1,8) 108.401 -DE/DX = 0.0 ! ! A5 A(7,1,9) 108.4038 -DE/DX = 0.0 ! ! A6 A(8,1,9) 106.2044 -DE/DX = 0.0 ! ! A7 A(3,2,5) 136.6473 -DE/DX = 0.0 ! ! A8 A(3,2,8) 110.6155 -DE/DX = 0.0 ! ! A9 A(5,2,8) 112.7372 -DE/DX = 0.0 ! ! A10 A(2,3,6) 136.6581 -DE/DX = 0.0 ! ! A11 A(2,3,9) 110.6118 -DE/DX = 0.0 ! ! A12 A(6,3,9) 112.7301 -DE/DX = 0.0 ! ! A13 A(1,8,2) 106.2836 -DE/DX = 0.0 ! ! A14 A(1,9,3) 106.2847 -DE/DX = 0.0 ! ! D1 D(4,1,8,2) -116.3027 -DE/DX = 0.0 ! ! D2 D(7,1,8,2) 116.3092 -DE/DX = 0.0 ! ! D3 D(9,1,8,2) 0.003 -DE/DX = 0.0 ! ! D4 D(4,1,9,3) 116.3007 -DE/DX = 0.0 ! ! D5 D(7,1,9,3) -116.3074 -DE/DX = 0.0 ! ! D6 D(8,1,9,3) -0.0031 -DE/DX = 0.0 ! ! D7 D(5,2,3,6) -0.0016 -DE/DX = 0.0 ! ! D8 D(5,2,3,9) 179.9987 -DE/DX = 0.0 ! ! D9 D(8,2,3,6) 179.9996 -DE/DX = 0.0 ! ! D10 D(8,2,3,9) -0.0001 -DE/DX = 0.0 ! ! D11 D(3,2,8,1) -0.0019 -DE/DX = 0.0 ! ! D12 D(5,2,8,1) -180.001 -DE/DX = 0.0 ! ! D13 D(2,3,9,1) 0.0021 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Nov 19 16:31:35 2017.