Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5684. 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 09-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\3rd year\Transition States\Further work\reactant-1-pop.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 -1.37873 -2.06873 -0.1904 C -0.95964 -1.0053 0.82395 C 0.51931 -1.44805 0.49008 C -0.12217 -2.44254 -0.47728 H -2.36146 -2.33946 -0.49587 H -1.24391 -1.23898 1.87464 H 1.02515 -1.91692 1.36255 H 0.36042 -3.14017 -1.12129 C -1.37219 0.41452 0.534 O -1.7669 1.2326 1.32949 O -1.28579 0.68471 -0.81074 C -1.66164 2.02506 -1.23038 H -1.0925 2.76808 -0.66291 H -1.3924 2.02211 -2.29241 H -2.73673 2.16074 -1.07899 C 1.45552 -0.4501 -0.13652 O 2.02575 -0.49716 -1.19699 O 1.65324 0.57948 0.75884 C 2.55115 1.64412 0.3452 H 3.57255 1.2544 0.30131 H 2.24256 2.03692 -0.6288 H 2.42633 2.38242 1.14508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5282 estimate D2E/DX2 ! ! R2 R(1,4) 1.342 estimate D2E/DX2 ! ! R3 R(1,5) 1.0641 estimate D2E/DX2 ! ! R4 R(2,3) 1.5795 estimate D2E/DX2 ! ! R5 R(2,6) 1.1133 estimate D2E/DX2 ! ! R6 R(2,9) 1.5067 estimate D2E/DX2 ! ! R7 R(3,4) 1.5285 estimate D2E/DX2 ! ! R8 R(3,7) 1.1122 estimate D2E/DX2 ! ! R9 R(3,16) 1.505 estimate D2E/DX2 ! ! R10 R(4,8) 1.065 estimate D2E/DX2 ! ! R11 R(9,10) 1.2074 estimate D2E/DX2 ! ! R12 R(9,11) 1.3743 estimate D2E/DX2 ! ! R13 R(11,12) 1.4539 estimate D2E/DX2 ! ! R14 R(12,13) 1.0945 estimate D2E/DX2 ! ! R15 R(12,14) 1.0956 estimate D2E/DX2 ! ! R16 R(12,15) 1.0941 estimate D2E/DX2 ! ! R17 R(16,17) 1.205 estimate D2E/DX2 ! ! R18 R(16,18) 1.3787 estimate D2E/DX2 ! ! R19 R(18,19) 1.4529 estimate D2E/DX2 ! ! R20 R(19,20) 1.0941 estimate D2E/DX2 ! ! R21 R(19,21) 1.0946 estimate D2E/DX2 ! ! R22 R(19,22) 1.0957 estimate D2E/DX2 ! ! A1 A(2,1,4) 94.5282 estimate D2E/DX2 ! ! A2 A(2,1,5) 128.3767 estimate D2E/DX2 ! ! A3 A(4,1,5) 137.0947 estimate D2E/DX2 ! ! A4 A(1,2,3) 85.4929 estimate D2E/DX2 ! ! A5 A(1,2,6) 114.2272 estimate D2E/DX2 ! ! A6 A(1,2,9) 116.9308 estimate D2E/DX2 ! ! A7 A(3,2,6) 112.3184 estimate D2E/DX2 ! ! A8 A(3,2,9) 118.6753 estimate D2E/DX2 ! ! A9 A(6,2,9) 108.0297 estimate D2E/DX2 ! ! A10 A(2,3,4) 85.595 estimate D2E/DX2 ! ! A11 A(2,3,7) 112.2237 estimate D2E/DX2 ! ! A12 A(2,3,16) 118.9873 estimate D2E/DX2 ! ! A13 A(4,3,7) 114.3975 estimate D2E/DX2 ! ! A14 A(4,3,16) 115.4041 estimate D2E/DX2 ! ! A15 A(7,3,16) 108.858 estimate D2E/DX2 ! ! A16 A(1,4,3) 94.3834 estimate D2E/DX2 ! ! A17 A(1,4,8) 137.3907 estimate D2E/DX2 ! ! A18 A(3,4,8) 128.2215 estimate D2E/DX2 ! ! A19 A(2,9,10) 126.9554 estimate D2E/DX2 ! ! A20 A(2,9,11) 110.8759 estimate D2E/DX2 ! ! A21 A(10,9,11) 122.1407 estimate D2E/DX2 ! ! A22 A(9,11,12) 116.5765 estimate D2E/DX2 ! ! A23 A(11,12,13) 109.9842 estimate D2E/DX2 ! ! A24 A(11,12,14) 102.3428 estimate D2E/DX2 ! ! A25 A(11,12,15) 109.1709 estimate D2E/DX2 ! ! A26 A(13,12,14) 112.1234 estimate D2E/DX2 ! ! A27 A(13,12,15) 110.7943 estimate D2E/DX2 ! ! A28 A(14,12,15) 112.0809 estimate D2E/DX2 ! ! A29 A(3,16,17) 129.4128 estimate D2E/DX2 ! ! A30 A(3,16,18) 108.3007 estimate D2E/DX2 ! ! A31 A(17,16,18) 122.1976 estimate D2E/DX2 ! ! A32 A(16,18,19) 116.8055 estimate D2E/DX2 ! ! A33 A(18,19,20) 109.1091 estimate D2E/DX2 ! ! A34 A(18,19,21) 110.0031 estimate D2E/DX2 ! ! A35 A(18,19,22) 102.4461 estimate D2E/DX2 ! ! A36 A(20,19,21) 110.8123 estimate D2E/DX2 ! ! A37 A(20,19,22) 112.0645 estimate D2E/DX2 ! ! A38 A(21,19,22) 112.0659 estimate D2E/DX2 ! ! D1 D(4,1,2,3) -0.1691 estimate D2E/DX2 ! ! D2 D(4,1,2,6) -112.6423 estimate D2E/DX2 ! ! D3 D(4,1,2,9) 119.8201 estimate D2E/DX2 ! ! D4 D(5,1,2,3) -179.9814 estimate D2E/DX2 ! ! D5 D(5,1,2,6) 67.5454 estimate D2E/DX2 ! ! D6 D(5,1,2,9) -59.9922 estimate D2E/DX2 ! ! D7 D(2,1,4,3) 0.1747 estimate D2E/DX2 ! ! D8 D(2,1,4,8) -179.0615 estimate D2E/DX2 ! ! D9 D(5,1,4,3) 179.9586 estimate D2E/DX2 ! ! D10 D(5,1,4,8) 0.7223 estimate D2E/DX2 ! ! D11 D(1,2,3,4) 0.1484 estimate D2E/DX2 ! ! D12 D(1,2,3,7) -114.4377 estimate D2E/DX2 ! ! D13 D(1,2,3,16) 116.8416 estimate D2E/DX2 ! ! D14 D(6,2,3,4) 114.5169 estimate D2E/DX2 ! ! D15 D(6,2,3,7) -0.0692 estimate D2E/DX2 ! ! D16 D(6,2,3,16) -128.79 estimate D2E/DX2 ! ! D17 D(9,2,3,4) -118.1924 estimate D2E/DX2 ! ! D18 D(9,2,3,7) 127.2215 estimate D2E/DX2 ! ! D19 D(9,2,3,16) -1.4992 estimate D2E/DX2 ! ! D20 D(1,2,9,10) 140.1361 estimate D2E/DX2 ! ! D21 D(1,2,9,11) -37.9579 estimate D2E/DX2 ! ! D22 D(3,2,9,10) -119.647 estimate D2E/DX2 ! ! D23 D(3,2,9,11) 62.2591 estimate D2E/DX2 ! ! D24 D(6,2,9,10) 9.6405 estimate D2E/DX2 ! ! D25 D(6,2,9,11) -168.4535 estimate D2E/DX2 ! ! D26 D(2,3,4,1) -0.169 estimate D2E/DX2 ! ! D27 D(2,3,4,8) 179.1728 estimate D2E/DX2 ! ! D28 D(7,3,4,1) 112.2639 estimate D2E/DX2 ! ! D29 D(7,3,4,8) -68.3943 estimate D2E/DX2 ! ! D30 D(16,3,4,1) -120.268 estimate D2E/DX2 ! ! D31 D(16,3,4,8) 59.0738 estimate D2E/DX2 ! ! D32 D(2,3,16,17) -119.4623 estimate D2E/DX2 ! ! D33 D(2,3,16,18) 63.9668 estimate D2E/DX2 ! ! D34 D(4,3,16,17) -19.9121 estimate D2E/DX2 ! ! D35 D(4,3,16,18) 163.517 estimate D2E/DX2 ! ! D36 D(7,3,16,17) 110.2861 estimate D2E/DX2 ! ! D37 D(7,3,16,18) -66.2848 estimate D2E/DX2 ! ! D38 D(2,9,11,12) 179.7896 estimate D2E/DX2 ! ! D39 D(10,9,11,12) 1.5883 estimate D2E/DX2 ! ! D40 D(9,11,12,13) 53.9985 estimate D2E/DX2 ! ! D41 D(9,11,12,14) 173.3251 estimate D2E/DX2 ! ! D42 D(9,11,12,15) -67.7621 estimate D2E/DX2 ! ! D43 D(3,16,18,19) 179.0998 estimate D2E/DX2 ! ! D44 D(17,16,18,19) 2.2303 estimate D2E/DX2 ! ! D45 D(16,18,19,20) -68.7405 estimate D2E/DX2 ! ! D46 D(16,18,19,21) 53.0147 estimate D2E/DX2 ! ! D47 D(16,18,19,22) 172.3392 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 117 maximum allowed number of steps= 132. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.378726 -2.068728 -0.190403 2 6 0 -0.959641 -1.005304 0.823953 3 6 0 0.519305 -1.448045 0.490080 4 6 0 -0.122171 -2.442542 -0.477281 5 1 0 -2.361457 -2.339455 -0.495867 6 1 0 -1.243909 -1.238984 1.874641 7 1 0 1.025150 -1.916918 1.362554 8 1 0 0.360423 -3.140166 -1.121285 9 6 0 -1.372193 0.414520 0.533998 10 8 0 -1.766899 1.232597 1.329490 11 8 0 -1.285794 0.684709 -0.810744 12 6 0 -1.661642 2.025060 -1.230375 13 1 0 -1.092500 2.768083 -0.662905 14 1 0 -1.392402 2.022108 -2.292408 15 1 0 -2.736732 2.160736 -1.078985 16 6 0 1.455521 -0.450104 -0.136519 17 8 0 2.025748 -0.497158 -1.196994 18 8 0 1.653241 0.579477 0.758843 19 6 0 2.551150 1.644115 0.345195 20 1 0 3.572553 1.254403 0.301309 21 1 0 2.242564 2.036920 -0.628801 22 1 0 2.426330 2.382422 1.145084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528208 0.000000 3 C 2.109698 1.579485 0.000000 4 C 1.342001 2.111923 1.528497 0.000000 5 H 1.064125 2.342429 3.172616 2.241735 0.000000 6 H 2.229587 1.113265 2.251586 2.870259 2.842404 7 H 2.865893 2.249561 1.112174 2.231058 3.886049 8 H 2.244807 3.175556 2.342011 1.065043 2.905326 9 C 2.586759 1.506709 2.654966 3.278421 3.102200 10 O 3.655065 2.432167 3.621765 4.413185 4.055241 11 O 2.823982 2.373764 3.082072 3.353344 3.225177 12 C 4.233283 3.727757 4.447354 4.785038 4.480874 13 H 4.868257 4.057936 4.658651 5.303452 5.265463 14 H 4.599299 4.366258 4.841366 4.984102 4.815585 15 H 4.530135 4.099150 5.107548 5.328053 4.553304 16 C 3.264323 2.657774 1.504996 2.564184 4.274120 17 O 3.882461 3.640740 2.453523 2.985978 4.809699 18 O 4.136047 3.056619 2.338566 3.716543 5.119791 19 C 5.432862 4.424283 3.702815 4.952159 6.380433 20 H 5.983322 5.091190 4.081811 5.284372 6.983107 21 H 5.492020 4.649703 4.045553 5.067594 6.353530 22 H 6.006223 4.800480 4.328770 5.692732 6.921831 6 7 8 9 10 6 H 0.000000 7 H 2.422902 0.000000 8 H 3.894091 2.847394 0.000000 9 C 2.132570 3.445194 4.286923 0.000000 10 O 2.584458 4.209047 5.445443 1.207415 0.000000 11 O 3.303580 4.102700 4.175660 1.374335 2.261027 12 C 4.524335 5.429671 5.547991 2.406373 2.681788 13 H 4.745382 5.525953 6.101517 2.655196 2.604260 14 H 5.293493 5.892303 5.576110 3.251664 3.725818 15 H 4.744526 6.061364 6.139521 2.740976 2.757312 16 C 3.457458 2.141024 3.066829 3.032018 3.919778 17 O 4.547076 3.093251 3.124825 3.920905 4.874356 18 O 3.597955 2.644041 4.363714 3.038259 3.528394 19 C 5.005391 4.005578 5.462526 4.115844 4.447891 20 H 5.647181 4.203901 5.626170 5.020962 5.437589 21 H 5.399469 4.591343 5.530571 4.129256 4.534053 22 H 5.207446 4.527132 6.316912 4.321440 4.351927 11 12 13 14 15 11 O 0.000000 12 C 1.453923 0.000000 13 H 2.097538 1.094545 0.000000 14 H 1.998832 1.095634 1.817058 0.000000 15 H 2.087063 1.094141 1.801525 1.816270 0.000000 16 C 3.042563 4.127913 4.138384 4.344002 5.027893 17 O 3.537274 4.467610 4.546484 4.385246 5.455231 18 O 3.333557 4.127366 3.788200 4.546126 5.014963 19 C 4.120533 4.513885 3.944078 4.759352 5.500626 20 H 5.016448 5.507882 4.998365 5.653982 6.521789 21 H 3.782973 3.950298 3.414442 3.997597 5.001138 22 H 4.526296 4.741522 3.974887 5.150620 5.626085 16 17 18 19 20 16 C 0.000000 17 O 1.204981 0.000000 18 O 1.378696 2.263449 0.000000 19 C 2.412095 2.690622 1.452859 0.000000 20 H 2.752973 2.775875 2.085335 1.094105 0.000000 21 H 2.654631 2.606032 2.096902 1.094618 1.801751 22 H 3.257020 3.733333 1.999365 1.095673 1.816098 21 22 21 H 0.000000 22 H 1.816538 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 -1.378726 2.068728 0.190403 2 6 0 -0.959641 1.005304 -0.823953 3 6 0 0.519305 1.448045 -0.490080 4 6 0 -0.122171 2.442542 0.477281 5 1 0 -2.361457 2.339455 0.495867 6 1 0 -1.243909 1.238984 -1.874641 7 1 0 1.025150 1.916918 -1.362554 8 1 0 0.360423 3.140166 1.121285 9 6 0 -1.372193 -0.414520 -0.533998 10 8 0 -1.766899 -1.232597 -1.329490 11 8 0 -1.285794 -0.684709 0.810744 12 6 0 -1.661642 -2.025060 1.230375 13 1 0 -1.092501 -2.768083 0.662905 14 1 0 -1.392402 -2.022108 2.292408 15 1 0 -2.736732 -2.160736 1.078985 16 6 0 1.455521 0.450104 0.136519 17 8 0 2.025748 0.497157 1.196994 18 8 0 1.653241 -0.579478 -0.758843 19 6 0 2.551150 -1.644116 -0.345195 20 1 0 3.572553 -1.254404 -0.301309 21 1 0 2.242564 -2.036921 0.628801 22 1 0 2.426330 -2.382423 -1.145084 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1003518 0.9196487 0.6633589 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.605413989083 3.909329423807 0.359809209925 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 -1.813458466957 1.899749161053 -1.557045831324 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 0.981344585867 2.736407906148 -0.926117298159 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 C4 Shell 4 SP 6 bf 13 - 16 -0.230869043640 4.615735089829 0.901930063475 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 H5 Shell 5 S 6 bf 17 - 17 -4.462506351188 4.420929637977 0.937052513381 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 18 - 18 -2.350647057451 2.341340458488 -3.542558402433 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 19 - 19 1.937253257759 3.622449298732 -2.574854216222 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 H8 Shell 8 S 6 bf 20 - 20 0.681101682144 5.934053232783 2.118921251958 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 C9 Shell 9 SP 6 bf 21 - 24 -2.593069235540 -0.783329218406 -1.009110290463 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 O10 Shell 10 SP 6 bf 25 - 28 -3.338955751086 -2.329270572524 -2.512372311364 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 O11 Shell 11 SP 6 bf 29 - 32 -2.429798877397 -1.293912461307 1.532083808926 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 C12 Shell 12 SP 6 bf 33 - 36 -3.140049111522 -3.826808648034 2.325071475795 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 H13 Shell 13 S 6 bf 37 - 37 -2.064526848335 -5.230918818077 1.252708587166 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 H14 Shell 14 S 6 bf 38 - 38 -2.631259246521 -3.821230266186 4.332022989882 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 H15 Shell 15 S 6 bf 39 - 39 -5.171674824926 -4.083198772678 2.038985836537 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 C16 Shell 16 SP 6 bf 40 - 43 2.750536094632 0.850572407473 0.257983206981 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 O17 Shell 17 SP 6 bf 44 - 47 3.828108973885 0.939491390961 2.261990527753 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 O18 Shell 18 SP 6 bf 48 - 51 3.124172402626 -1.095053780019 -1.434005762812 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 C19 Shell 19 SP 6 bf 52 - 55 4.820974150199 -3.106928329816 -0.652324327396 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 H20 Shell 20 S 6 bf 56 - 56 6.751146221338 -2.370479719393 -0.569391806328 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 H21 Shell 21 S 6 bf 57 - 57 4.237830990895 -3.849222100640 1.188261367130 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 H22 Shell 22 S 6 bf 58 - 58 4.585098288329 -4.502126320226 -2.163895474104 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 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 434.2642880397 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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) = -0.205819288797 A.U. after 15 cycles NFock= 14 Conv=0.22D-08 -V/T= 0.9948 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.18843 -1.18565 -1.15206 -1.12503 -1.12328 Alpha occ. eigenvalues -- -0.97936 -0.97018 -0.88997 -0.88665 -0.78058 Alpha occ. eigenvalues -- -0.77200 -0.69828 -0.66861 -0.65608 -0.62981 Alpha occ. eigenvalues -- -0.61825 -0.60723 -0.60099 -0.58572 -0.54781 Alpha occ. eigenvalues -- -0.54478 -0.52883 -0.51795 -0.51257 -0.49783 Alpha occ. eigenvalues -- -0.48042 -0.47135 -0.45759 -0.42203 -0.42015 Alpha occ. eigenvalues -- -0.41713 -0.40628 -0.38862 Alpha virt. eigenvalues -- 0.00941 0.01063 0.02271 0.03835 0.04341 Alpha virt. eigenvalues -- 0.08226 0.09322 0.10248 0.11060 0.12106 Alpha virt. eigenvalues -- 0.12573 0.13207 0.16279 0.16847 0.17860 Alpha virt. eigenvalues -- 0.18270 0.18799 0.18877 0.18915 0.19141 Alpha virt. eigenvalues -- 0.19188 0.20461 0.20573 0.20755 0.21029 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18843 -1.18565 -1.15206 -1.12503 -1.12328 1 1 C 1S 0.08020 0.03506 0.38723 -0.05264 -0.09435 2 1PX 0.04327 0.00853 0.16854 -0.02449 -0.04588 3 1PY -0.01708 -0.02049 -0.05417 -0.00012 0.00231 4 1PZ -0.01086 -0.01265 -0.05569 0.00281 0.01773 5 2 C 1S 0.10029 0.12527 0.39617 -0.02821 -0.11060 6 1PX 0.02449 -0.02710 0.07299 0.00637 -0.02050 7 1PY 0.00352 -0.08142 0.09737 -0.01995 -0.03495 8 1PZ 0.02989 0.00210 0.11113 -0.00672 0.01824 9 3 C 1S 0.17066 0.02588 0.38794 -0.01198 -0.11769 10 1PX 0.02688 -0.03081 -0.15142 0.03158 0.03107 11 1PY -0.04131 -0.00545 0.03323 -0.04956 -0.00606 12 1PZ 0.06014 -0.00877 0.03786 -0.03284 -0.00074 13 4 C 1S 0.10117 0.01854 0.37759 -0.06771 -0.10139 14 1PX 0.00226 -0.01002 -0.08487 0.00565 0.01993 15 1PY -0.04583 -0.01085 -0.12268 0.01578 0.02901 16 1PZ -0.02647 -0.00954 -0.11260 0.01112 0.03254 17 5 H 1S 0.01796 0.01073 0.09907 -0.01395 -0.02248 18 6 H 1S 0.03075 0.05431 0.12450 -0.01201 -0.05793 19 7 H 1S 0.05510 0.00813 0.13041 0.00546 -0.04629 20 8 H 1S 0.02944 0.00171 0.09335 -0.02257 -0.02601 21 9 C 1S 0.09402 0.49645 0.07061 0.00031 0.04343 22 1PX 0.00385 -0.09425 0.07411 0.01618 0.04038 23 1PY -0.00308 -0.21373 0.15946 0.00228 -0.01142 24 1PZ 0.00093 -0.12735 0.12261 0.05866 0.33448 25 10 O 1S 0.06354 0.63581 -0.22155 -0.06400 -0.28598 26 1PX 0.01524 0.10610 -0.01517 -0.00525 -0.03129 27 1PY 0.02893 0.21617 -0.03068 -0.01981 -0.09117 28 1PZ 0.02953 0.23018 -0.03761 -0.00442 0.00339 29 11 O 1S 0.06238 0.25293 0.15626 0.11940 0.73895 30 1PX -0.00106 -0.03861 0.00758 -0.00580 -0.05385 31 1PY 0.00114 -0.05624 0.04124 -0.02049 -0.12447 32 1PZ -0.03403 -0.14711 -0.05676 -0.01641 -0.10484 33 12 C 1S 0.01397 0.09908 0.00257 0.04189 0.25854 34 1PX 0.00284 0.00993 0.00531 0.00761 0.04099 35 1PY 0.01002 0.05319 0.01914 0.02449 0.15482 36 1PZ -0.00937 -0.05473 -0.00715 -0.01042 -0.06642 37 13 H 1S 0.00748 0.04887 -0.00141 0.01622 0.09403 38 14 H 1S 0.00319 0.02328 -0.00039 0.01489 0.09009 39 15 H 1S 0.00596 0.04463 -0.00090 0.01471 0.09385 40 16 C 1S 0.49671 -0.06321 0.00737 0.08301 -0.03727 41 1PX 0.13774 -0.04017 -0.13244 -0.01470 0.02832 42 1PY -0.02686 0.00533 0.06671 -0.21226 0.01569 43 1PZ 0.21147 -0.05060 -0.12107 -0.28241 0.07469 44 17 O 1S 0.62633 -0.11693 -0.21221 -0.30837 0.08424 45 1PX -0.15049 0.02299 0.01420 0.05990 -0.00877 46 1PY -0.02212 0.00398 0.02185 -0.05162 0.00257 47 1PZ -0.29216 0.04887 0.06188 0.04428 -0.01109 48 18 O 1S 0.23048 -0.02146 -0.03014 0.75871 -0.13188 49 1PX 0.03099 -0.01197 -0.04122 0.07110 -0.00324 50 1PY 0.06430 -0.00311 0.03532 0.01442 -0.01686 51 1PZ 0.13774 -0.01823 -0.02284 0.15591 -0.02475 52 19 C 1S 0.08839 -0.01429 -0.04889 0.25147 -0.03102 53 1PX -0.03244 0.00347 0.01004 -0.10441 0.01574 54 1PY 0.06125 -0.00881 -0.01755 0.13590 -0.02146 55 1PZ 0.01364 -0.00202 -0.00029 -0.03272 0.00565 56 20 H 1S 0.04013 -0.00682 -0.02051 0.09113 -0.01100 57 21 H 1S 0.04504 -0.00658 -0.02092 0.09190 -0.00969 58 22 H 1S 0.02000 -0.00315 -0.01625 0.08655 -0.01009 6 7 8 9 10 O O O O O Eigenvalues -- -0.97936 -0.97018 -0.88997 -0.88665 -0.78058 1 1 C 1S 0.21037 0.14145 -0.03937 -0.34716 -0.17894 2 1PX 0.01575 0.09513 -0.10962 0.00646 0.04385 3 1PY -0.00784 0.08837 -0.13222 -0.05303 -0.07819 4 1PZ -0.00921 0.04012 -0.12141 -0.04473 -0.15147 5 2 C 1S 0.11504 -0.18596 0.41829 0.02543 0.18966 6 1PX -0.09873 0.06060 -0.08365 0.13700 0.11237 7 1PY 0.02125 0.18809 -0.10593 -0.07366 0.15062 8 1PZ 0.03970 0.00063 -0.07883 -0.06541 -0.14424 9 3 C 1S -0.25503 0.07244 -0.08825 0.37738 0.17264 10 1PX -0.16712 -0.01235 -0.09254 0.11771 -0.13075 11 1PY 0.11306 0.10966 -0.10329 -0.05814 0.10328 12 1PZ -0.00330 0.04549 -0.11150 -0.02249 -0.16404 13 4 C 1S 0.08146 0.25618 -0.31615 -0.12699 -0.14181 14 1PX -0.11446 -0.03794 -0.01631 0.21021 0.09161 15 1PY 0.01424 -0.00477 -0.02360 -0.05334 -0.06316 16 1PZ 0.00569 -0.02359 -0.02459 -0.05171 -0.13619 17 5 H 1S 0.08809 0.04012 -0.00275 -0.17999 -0.14551 18 6 H 1S 0.04431 -0.06822 0.22095 0.01839 0.16515 19 7 H 1S -0.12353 0.03293 -0.03597 0.19049 0.14335 20 8 H 1S 0.01914 0.10173 -0.16677 -0.04564 -0.11464 21 9 C 1S 0.08277 -0.31452 0.16030 0.02022 -0.23104 22 1PX -0.00487 -0.07502 0.05299 0.03989 -0.00293 23 1PY 0.06172 -0.17593 0.23497 0.01063 -0.00677 24 1PZ 0.02889 -0.12790 -0.11095 -0.01147 -0.10161 25 10 O 1S -0.04227 0.18575 -0.18705 -0.02582 0.19573 26 1PX -0.00201 -0.02638 0.02305 0.01770 -0.03523 27 1PY 0.02264 -0.07019 0.08926 0.00535 -0.06506 28 1PZ 0.00704 -0.02794 -0.01963 -0.00309 -0.13598 29 11 O 1S 0.00905 -0.07472 -0.23051 -0.00987 0.23891 30 1PX 0.00442 -0.05995 -0.02576 0.01481 0.01338 31 1PY 0.07335 -0.29232 -0.09213 -0.00782 -0.07170 32 1PZ -0.05979 0.26683 0.06176 -0.00444 0.25090 33 12 C 1S -0.10773 0.49504 0.41618 0.01602 -0.14516 34 1PX -0.00456 0.00981 -0.02603 0.00368 0.06053 35 1PY -0.00756 0.01844 -0.09746 -0.00675 0.17845 36 1PZ -0.00457 0.02758 0.05057 0.00098 0.01863 37 13 H 1S -0.04438 0.20955 0.20119 0.01143 -0.12496 38 14 H 1S -0.05023 0.23417 0.21215 0.00842 -0.05133 39 15 H 1S -0.04463 0.21211 0.20479 0.00557 -0.11667 40 16 C 1S -0.32995 -0.04341 -0.04506 0.14981 -0.23572 41 1PX 0.11451 0.00792 0.02615 -0.12841 0.02875 42 1PY -0.04251 0.03084 -0.05926 0.19554 0.03560 43 1PZ 0.20930 0.02072 0.02140 -0.04490 0.05759 44 17 O 1S 0.17160 -0.00433 0.06841 -0.14304 0.23071 45 1PX 0.04400 0.00628 0.01343 -0.04682 0.07130 46 1PY -0.02743 0.00894 -0.02540 0.05510 0.03017 47 1PZ 0.06690 0.01180 0.01259 -0.03748 0.13965 48 18 O 1S -0.03349 -0.00052 0.01080 -0.27455 0.19357 49 1PX 0.19977 0.05068 -0.01713 0.06303 0.04359 50 1PY -0.35337 -0.07422 0.00721 -0.08568 -0.16553 51 1PZ -0.03726 -0.01025 0.00009 0.00194 -0.14920 52 19 C 1S 0.48214 0.11936 -0.04792 0.43602 -0.11771 53 1PX -0.02287 -0.00437 -0.00665 0.07978 -0.09280 54 1PY 0.00505 0.00039 0.00523 -0.10339 0.07519 55 1PZ -0.03473 -0.00904 0.00244 0.02190 -0.09665 56 20 H 1S 0.20333 0.05090 -0.02383 0.21856 -0.09167 57 21 H 1S 0.20076 0.05034 -0.01908 0.21482 -0.10454 58 22 H 1S 0.22536 0.05652 -0.02401 0.22285 -0.03954 11 12 13 14 15 O O O O O Eigenvalues -- -0.77200 -0.69828 -0.66861 -0.65608 -0.62981 1 1 C 1S 0.29691 -0.21903 0.13559 -0.06284 0.07095 2 1PX -0.18595 0.18814 -0.25378 0.14820 -0.05984 3 1PY -0.03423 0.04197 0.05347 -0.15386 0.11709 4 1PZ -0.05014 0.02629 0.11996 -0.00109 0.14120 5 2 C 1S 0.10485 0.14013 -0.02706 0.02304 -0.06223 6 1PX -0.08452 -0.06138 -0.18004 0.08319 0.14982 7 1PY 0.15959 -0.17525 -0.17733 -0.05815 -0.13509 8 1PZ -0.00540 -0.17439 -0.03337 0.23932 0.00602 9 3 C 1S -0.10717 -0.18400 0.02516 -0.07237 0.04935 10 1PX 0.02328 -0.08110 0.27920 -0.18270 0.00505 11 1PY -0.16182 0.02916 -0.09037 -0.20276 -0.14507 12 1PZ -0.05767 0.08730 0.10058 0.32405 -0.08811 13 4 C 1S -0.27325 0.31088 0.00958 -0.04817 -0.00645 14 1PX -0.19800 0.11969 0.05146 -0.02720 -0.10274 15 1PY -0.04839 0.17603 0.07721 -0.20264 0.04262 16 1PZ -0.03206 0.16384 0.14422 -0.00628 0.06718 17 5 H 1S 0.22761 -0.20311 0.24692 -0.14497 0.11796 18 6 H 1S 0.08425 0.15098 0.01827 -0.15589 -0.07430 19 7 H 1S -0.05716 -0.13872 0.02123 -0.30810 0.03209 20 8 H 1S -0.21027 0.31628 0.10686 -0.11930 0.01106 21 9 C 1S -0.22024 0.02385 0.05887 -0.05334 0.04083 22 1PX -0.04258 0.04824 -0.04063 0.11708 0.26536 23 1PY 0.00886 0.18822 0.17275 0.06437 -0.04965 24 1PZ -0.07584 -0.21492 -0.16027 0.01557 -0.10651 25 10 O 1S 0.20426 -0.02960 -0.06047 0.18211 -0.05300 26 1PX -0.06158 0.03978 -0.00844 0.01220 0.26422 27 1PY -0.06755 0.14710 0.17976 -0.12091 0.01250 28 1PZ -0.12714 -0.13312 -0.07344 -0.14190 -0.03317 29 11 O 1S 0.19240 0.14694 0.08889 0.04417 0.01891 30 1PX -0.00127 0.03593 -0.03835 0.14020 0.29140 31 1PY -0.04482 -0.05960 -0.00448 0.10349 -0.11271 32 1PZ 0.23622 0.28417 0.22725 0.05831 0.04946 33 12 C 1S -0.10920 -0.03601 -0.01115 0.03157 -0.00770 34 1PX 0.04629 0.07145 0.01566 0.04786 0.23149 35 1PY 0.14861 0.15734 0.12372 -0.06774 -0.01119 36 1PZ 0.02735 0.09345 0.10524 0.07779 0.02110 37 13 H 1S -0.10271 -0.09050 -0.08862 0.03821 0.07308 38 14 H 1S -0.03077 0.04749 0.06029 0.07256 0.04616 39 15 H 1S -0.09008 -0.08069 -0.03417 -0.01315 -0.15209 40 16 C 1S 0.20544 0.04143 0.07928 0.08315 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-0.58572 -0.54781 1 1 C 1S -0.03604 0.01278 -0.00121 0.04727 0.00002 2 1PX -0.00965 -0.05871 0.23025 -0.11196 -0.21380 3 1PY -0.06972 0.04001 -0.08185 0.04150 -0.24935 4 1PZ 0.02731 0.00967 0.02638 0.08991 -0.14194 5 2 C 1S 0.02295 0.05190 -0.09066 -0.15572 0.03554 6 1PX -0.04920 0.01200 0.06569 0.05489 -0.22695 7 1PY -0.09849 -0.02984 -0.07874 -0.13950 0.06895 8 1PZ 0.11471 -0.06607 0.25984 0.15028 0.18380 9 3 C 1S -0.00316 -0.02912 -0.01323 0.16604 0.03651 10 1PX 0.04915 0.02448 -0.07934 0.05426 0.06430 11 1PY -0.02903 0.04179 -0.02888 0.19196 0.08812 12 1PZ 0.00216 -0.08086 0.12930 -0.14114 0.27683 13 4 C 1S 0.04541 0.00998 -0.04268 -0.04701 0.00604 14 1PX 0.06482 0.01449 -0.15444 0.01578 0.34668 15 1PY 0.04445 0.08214 -0.22926 -0.06142 -0.07357 16 1PZ 0.08830 0.03751 -0.11944 -0.10654 0.00995 17 5 H 1S -0.01853 0.05094 -0.15341 0.12238 0.06836 18 6 H 1S -0.06140 0.06259 -0.23424 -0.19835 -0.05356 19 7 H 1S 0.00715 0.04956 -0.11078 0.22760 -0.08861 20 8 H 1S 0.09805 0.06050 -0.21861 -0.09253 0.08768 21 9 C 1S -0.05458 -0.03470 0.09185 0.09411 -0.00999 22 1PX -0.06004 0.29285 0.01037 0.00722 -0.13936 23 1PY 0.23021 -0.01340 0.01774 0.09350 0.05742 24 1PZ 0.13086 0.04698 -0.13233 -0.07419 0.01669 25 10 O 1S 0.31832 0.16393 -0.14152 -0.03736 0.00975 26 1PX -0.23985 0.18434 0.10444 0.04040 -0.20517 27 1PY -0.16156 -0.22212 0.20522 0.17808 0.02754 28 1PZ -0.26288 -0.17391 0.07320 -0.03495 0.03374 29 11 O 1S 0.10270 0.04610 0.00502 0.08376 -0.05389 30 1PX -0.05648 0.41760 0.01012 0.05513 0.05990 31 1PY 0.43140 0.06830 -0.07027 0.22563 -0.18139 32 1PZ 0.00888 -0.10953 0.16349 0.14791 -0.00771 33 12 C 1S 0.07529 0.03540 -0.01091 0.02543 -0.00841 34 1PX -0.19334 0.27829 0.06097 -0.00676 0.31949 35 1PY -0.18598 -0.24541 0.13016 -0.02386 -0.01218 36 1PZ 0.18468 0.00040 0.12003 0.29346 -0.14705 37 13 H 1S -0.00387 0.22470 -0.08768 -0.07856 0.16874 38 14 H 1S 0.12802 0.06438 0.08181 0.20830 -0.05107 39 15 H 1S 0.16526 -0.14029 -0.06833 -0.00543 -0.21074 40 16 C 1S -0.05869 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-0.51795 -0.51257 -0.49783 1 1 C 1S 0.00245 0.00974 0.00512 -0.00045 0.01922 2 1PX -0.13930 0.13052 -0.21689 0.16793 0.04483 3 1PY 0.04665 -0.01752 -0.18350 0.11810 0.06881 4 1PZ 0.14794 0.07405 -0.18605 0.01415 -0.06252 5 2 C 1S 0.04683 0.01935 0.04778 0.01998 -0.11512 6 1PX 0.19862 -0.02178 -0.07901 -0.00748 -0.22251 7 1PY -0.14444 -0.16170 0.16637 0.14422 0.02542 8 1PZ -0.00461 0.09392 0.10249 -0.28615 -0.12371 9 3 C 1S 0.07892 -0.02225 -0.02921 -0.06314 -0.03753 10 1PX -0.09022 0.07148 -0.06518 0.07118 0.12531 11 1PY -0.20611 -0.04478 0.12275 -0.21443 0.29307 12 1PZ 0.02286 0.01121 0.16465 0.07333 0.12715 13 4 C 1S -0.01296 0.00460 0.00196 -0.00343 0.02037 14 1PX 0.02840 -0.12677 0.32282 -0.20703 0.00042 15 1PY 0.02233 -0.05717 0.00157 0.01142 -0.12743 16 1PZ 0.13475 0.02089 -0.02171 0.04477 -0.23723 17 5 H 1S 0.13367 -0.07215 0.08004 -0.09229 -0.01990 18 6 H 1S -0.02882 -0.07464 -0.00764 0.23160 0.07391 19 7 H 1S -0.06194 -0.01022 -0.09416 -0.12040 0.03932 20 8 H 1S 0.07042 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0.17847 40 16 C 1S -0.02008 -0.00388 -0.01869 0.03005 -0.03651 41 1PX -0.16740 0.20981 0.11211 -0.09717 -0.05346 42 1PY -0.01380 0.18275 0.02934 0.23684 0.01056 43 1PZ 0.01968 -0.15072 -0.02761 -0.06569 0.10628 44 17 O 1S 0.07032 0.02420 -0.02028 0.06342 -0.04742 45 1PX -0.09213 0.38988 0.13414 0.01693 -0.22571 46 1PY -0.06893 0.26267 0.09392 0.33812 0.02384 47 1PZ 0.21740 -0.15717 -0.10738 0.12718 0.02291 48 18 O 1S -0.06222 -0.02215 0.04121 0.03550 0.12271 49 1PX 0.20722 0.02193 -0.06592 0.05598 -0.14245 50 1PY -0.07958 -0.05605 0.07035 -0.06765 0.05962 51 1PZ 0.11473 0.05831 -0.04034 0.01245 -0.14038 52 19 C 1S -0.00651 0.00164 0.00207 0.01652 0.00104 53 1PX 0.15042 -0.31830 -0.03275 -0.03789 0.17013 54 1PY 0.36778 -0.11543 -0.12222 0.17612 0.00479 55 1PZ 0.06348 0.21006 0.05905 0.33603 0.17212 56 20 H 1S 0.18717 -0.23685 -0.04970 0.03674 0.12804 57 21 H 1S -0.08949 0.22466 0.07656 0.18451 0.08131 58 22 H 1S -0.22845 -0.02835 0.03351 -0.26173 -0.11184 26 27 28 29 30 O O O O O Eigenvalues -- -0.48042 -0.47135 -0.45759 -0.42203 -0.42015 1 1 C 1S -0.00279 -0.04321 0.06062 -0.00709 0.00401 2 1PX -0.04566 -0.21077 0.16381 0.02546 -0.01680 3 1PY -0.01346 0.01069 -0.27839 -0.09053 0.02515 4 1PZ -0.02029 0.10245 -0.21372 0.17399 -0.05518 5 2 C 1S -0.02009 0.03453 0.07078 0.02298 -0.00386 6 1PX 0.00517 0.40806 -0.10635 -0.05858 0.02529 7 1PY 0.14275 0.02609 0.19072 -0.07342 0.03281 8 1PZ -0.11104 0.02685 0.36095 -0.06747 0.01715 9 3 C 1S 0.03066 0.06098 -0.07700 0.02887 -0.00697 10 1PX -0.00745 -0.37877 0.17001 0.07153 -0.02296 11 1PY -0.11911 -0.13686 -0.16361 -0.00244 -0.01802 12 1PZ 0.18855 -0.05061 -0.35332 0.05923 0.00659 13 4 C 1S 0.00838 -0.02917 -0.05790 0.01690 -0.00536 14 1PX 0.06634 0.14122 -0.10942 -0.01511 0.01489 15 1PY -0.05318 0.02935 0.26934 -0.16291 0.03939 16 1PZ 0.01420 0.10474 0.25079 0.10854 -0.02406 17 5 H 1S 0.02651 0.15862 -0.19972 0.00039 0.00615 18 6 H 1S 0.09309 -0.07489 -0.17656 0.06716 -0.01538 19 7 H 1S -0.14103 -0.11213 0.18467 0.01219 -0.02202 20 8 H 1S 0.00776 0.09970 0.19678 -0.03262 0.01245 21 9 C 1S -0.08569 -0.06053 -0.03324 -0.00435 -0.00162 22 1PX -0.05163 -0.11124 -0.00019 -0.00895 0.01889 23 1PY -0.11074 -0.05626 -0.04846 -0.00180 -0.01075 24 1PZ -0.11516 -0.08041 -0.07847 0.00168 -0.00213 25 10 O 1S -0.10858 -0.08107 -0.05381 -0.00312 -0.00063 26 1PX 0.08965 -0.12641 0.14438 0.21388 -0.29169 27 1PY 0.17882 0.18267 0.03806 -0.23862 0.16821 28 1PZ 0.12841 0.17609 0.14242 0.14215 -0.01998 29 11 O 1S 0.15184 0.10190 0.05757 0.00265 -0.00048 30 1PX 0.10493 0.02450 0.05773 -0.34133 0.54074 31 1PY 0.24863 0.18458 0.09494 0.14447 -0.18667 32 1PZ 0.16502 0.17378 0.18858 0.13920 -0.11033 33 12 C 1S -0.00883 -0.00873 -0.00611 -0.00653 0.00158 34 1PX -0.08665 0.00323 -0.04593 0.14022 -0.21927 35 1PY -0.21644 -0.15781 -0.06110 -0.04369 0.06782 36 1PZ -0.13313 -0.12127 -0.10996 -0.03750 0.03592 37 13 H 1S 0.13181 0.13371 0.06302 0.11931 -0.17112 38 14 H 1S -0.12142 -0.09585 -0.09688 -0.00230 -0.01666 39 15 H 1S 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populations: 1 1 1 C 1S 1.12336 2 1PX 1.04734 3 1PY 0.97593 4 1PZ 0.98500 5 2 C 1S 1.11608 6 1PX 0.99663 7 1PY 0.98614 8 1PZ 1.10898 9 3 C 1S 1.11402 10 1PX 0.98202 11 1PY 1.02665 12 1PZ 1.08594 13 4 C 1S 1.12511 14 1PX 0.98824 15 1PY 1.00692 16 1PZ 0.99947 17 5 H 1S 0.83090 18 6 H 1S 0.81395 19 7 H 1S 0.81545 20 8 H 1S 0.82697 21 9 C 1S 1.09733 22 1PX 0.68989 23 1PY 0.84087 24 1PZ 0.75395 25 10 O 1S 1.85114 26 1PX 1.49775 27 1PY 1.55866 28 1PZ 1.59213 29 11 O 1S 1.84898 30 1PX 1.78636 31 1PY 1.40146 32 1PZ 1.38421 33 12 C 1S 1.10532 34 1PX 1.13189 35 1PY 0.83533 36 1PZ 1.10331 37 13 H 1S 0.85036 38 14 H 1S 0.83990 39 15 H 1S 0.85295 40 16 C 1S 1.09717 41 1PX 0.74892 42 1PY 0.76847 43 1PZ 0.76502 44 17 O 1S 1.85023 45 1PX 1.53118 46 1PY 1.75087 47 1PZ 1.35482 48 18 O 1S 1.84947 49 1PX 1.64139 50 1PY 1.40201 51 1PZ 1.54552 52 19 C 1S 1.10481 53 1PX 1.00923 54 1PY 0.92466 55 1PZ 1.13469 56 20 H 1S 0.85394 57 21 H 1S 0.85052 58 22 H 1S 0.84018 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.131638 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.207834 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.208618 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.119746 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.830898 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.813947 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 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0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.850363 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.839896 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.852953 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.379573 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.487099 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.438401 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 19 C 4.173388 0.000000 0.000000 0.000000 20 H 0.000000 0.853939 0.000000 0.000000 21 H 0.000000 0.000000 0.850522 0.000000 22 H 0.000000 0.000000 0.000000 0.840182 Mulliken charges: 1 1 C -0.131638 2 C -0.207834 3 C -0.208618 4 C -0.119746 5 H 0.169102 6 H 0.186053 7 H 0.184546 8 H 0.173031 9 C 0.617963 10 O -0.499679 11 O -0.421013 12 C -0.175852 13 H 0.149637 14 H 0.160104 15 H 0.147047 16 C 0.620427 17 O -0.487099 18 O -0.438401 19 C -0.173388 20 H 0.146061 21 H 0.149478 22 H 0.159818 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.037463 2 C -0.021781 3 C -0.024072 4 C 0.053286 9 C 0.617963 10 O -0.499679 11 O -0.421013 12 C 0.280935 16 C 0.620427 17 O -0.487099 18 O -0.438401 19 C 0.281970 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0062 Y= 0.3205 Z= 0.0347 Tot= 0.3224 N-N= 4.342642880397D+02 E-N=-7.836740011503D+02 KE=-3.980319495871D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.188427 -0.994094 2 O -1.185652 -0.981366 3 O -1.152061 -1.102596 4 O -1.125029 -0.926816 5 O -1.123278 -0.936866 6 O -0.979363 -0.921241 7 O -0.970184 -0.915747 8 O -0.889973 -0.875479 9 O -0.886646 -0.872411 10 O -0.780576 -0.711707 11 O -0.772005 -0.713808 12 O -0.698278 -0.653535 13 O -0.668611 -0.576141 14 O -0.656083 -0.592341 15 O -0.629815 -0.517944 16 O -0.618254 -0.489243 17 O -0.607227 -0.499992 18 O -0.600990 -0.541794 19 O -0.585716 -0.532360 20 O -0.547815 -0.498853 21 O -0.544782 -0.496379 22 O -0.528835 -0.460550 23 O -0.517949 -0.448216 24 O -0.512567 -0.467358 25 O -0.497829 -0.441142 26 O -0.480425 -0.393949 27 O -0.471347 -0.399457 28 O -0.457590 -0.426678 29 O -0.422032 -0.297180 30 O -0.420147 -0.290390 31 O -0.417131 -0.294058 32 O -0.406277 -0.265497 33 O -0.388617 -0.366411 34 V 0.009405 -0.269661 35 V 0.010628 -0.244605 36 V 0.022712 -0.211968 37 V 0.038352 -0.209969 38 V 0.043408 -0.201946 39 V 0.082260 -0.229047 40 V 0.093225 -0.216582 41 V 0.102483 -0.197083 42 V 0.110597 -0.175194 43 V 0.121060 -0.159841 44 V 0.125732 -0.115108 45 V 0.132074 -0.165788 46 V 0.162795 -0.103932 47 V 0.168470 -0.069632 48 V 0.178603 -0.241235 49 V 0.182699 -0.272860 50 V 0.187994 -0.233521 51 V 0.188772 -0.252103 52 V 0.189150 -0.253824 53 V 0.191413 -0.236093 54 V 0.191878 -0.237368 55 V 0.204607 -0.272125 56 V 0.205733 -0.272847 57 V 0.207554 -0.245945 58 V 0.210286 -0.230720 Total kinetic energy from orbitals=-3.980319495871D+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 0.000000155 0.000000818 0.000000859 2 6 0.000004020 -0.000004253 -0.000000621 3 6 -0.000003452 0.000004958 -0.000000764 4 6 0.000000041 0.000000070 0.000000132 5 1 0.000000613 -0.000001151 -0.000001042 6 1 -0.000000683 0.000000273 0.000000724 7 1 0.000001866 -0.000000281 0.000000917 8 1 -0.000001099 -0.000000009 -0.000000427 9 6 -0.000001684 0.000001531 0.000004205 10 8 -0.000000096 0.000000332 -0.000001642 11 8 0.000001230 0.000001038 -0.000002450 12 6 -0.000000657 -0.000000471 -0.000000579 13 1 0.000000394 -0.000000064 -0.000000334 14 1 -0.000000510 0.000000155 0.000000779 15 1 0.000000078 0.000000483 0.000000024 16 6 -0.000001599 -0.000014503 -0.000011246 17 8 -0.000000481 0.000002383 0.000003458 18 8 0.000005213 0.000013119 0.000007545 19 6 -0.000006868 -0.000005435 0.000000065 20 1 0.000001813 0.000000548 0.000000348 21 1 0.000000993 0.000000395 -0.000000283 22 1 0.000000715 0.000000063 0.000000331 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014503 RMS 0.000003514 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011956 RMS 0.000001591 Search for a local minimum. Step number 1 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00532 0.00677 0.00700 0.00978 0.00988 Eigenvalues --- 0.00991 0.00993 0.01131 0.01807 0.01974 Eigenvalues --- 0.02031 0.03387 0.03747 0.04946 0.06249 Eigenvalues --- 0.06894 0.07534 0.08734 0.10259 0.10267 Eigenvalues --- 0.10750 0.10928 0.10930 0.15996 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.20125 0.24212 0.24971 0.24992 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.26677 Eigenvalues --- 0.29557 0.31683 0.31859 0.32257 0.32371 Eigenvalues --- 0.34165 0.34170 0.34284 0.34293 0.34338 Eigenvalues --- 0.34343 0.37736 0.37864 0.37873 0.37983 Eigenvalues --- 0.49341 0.50152 0.51125 1.01184 1.02359 RFO step: Lambda= 0.00000000D+00 EMin= 5.32143254D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00004329 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88790 0.00000 0.00000 0.00000 0.00000 2.88790 R2 2.53601 0.00000 0.00000 0.00000 0.00000 2.53601 R3 2.01090 0.00000 0.00000 0.00000 0.00000 2.01090 R4 2.98479 0.00000 0.00000 -0.00001 -0.00001 2.98479 R5 2.10377 0.00000 0.00000 0.00000 0.00000 2.10377 R6 2.84727 0.00000 0.00000 0.00001 0.00001 2.84728 R7 2.88844 0.00000 0.00000 0.00000 0.00000 2.88844 R8 2.10171 0.00000 0.00000 0.00001 0.00001 2.10171 R9 2.84403 0.00000 0.00000 -0.00001 -0.00001 2.84402 R10 2.01264 0.00000 0.00000 0.00000 0.00000 2.01264 R11 2.28168 0.00000 0.00000 0.00000 0.00000 2.28168 R12 2.59712 0.00000 0.00000 0.00001 0.00001 2.59712 R13 2.74752 0.00000 0.00000 0.00000 0.00000 2.74752 R14 2.06839 0.00000 0.00000 0.00000 0.00000 2.06839 R15 2.07045 0.00000 0.00000 0.00000 0.00000 2.07044 R16 2.06763 0.00000 0.00000 0.00000 0.00000 2.06763 R17 2.27708 0.00000 0.00000 0.00000 0.00000 2.27708 R18 2.60536 0.00001 0.00000 0.00002 0.00002 2.60538 R19 2.74551 -0.00001 0.00000 -0.00001 -0.00001 2.74549 R20 2.06756 0.00000 0.00000 0.00000 0.00000 2.06756 R21 2.06853 0.00000 0.00000 0.00000 0.00000 2.06853 R22 2.07052 0.00000 0.00000 0.00000 0.00000 2.07052 A1 1.64983 0.00000 0.00000 0.00000 0.00000 1.64983 A2 2.24060 0.00000 0.00000 0.00001 0.00001 2.24061 A3 2.39275 0.00000 0.00000 -0.00001 -0.00001 2.39274 A4 1.49213 0.00000 0.00000 0.00000 0.00000 1.49213 A5 1.99364 0.00000 0.00000 0.00000 0.00000 1.99364 A6 2.04083 0.00000 0.00000 0.00000 0.00000 2.04082 A7 1.96033 0.00000 0.00000 0.00000 0.00000 1.96033 A8 2.07128 0.00000 0.00000 0.00000 0.00000 2.07128 A9 1.88547 0.00000 0.00000 0.00000 0.00000 1.88547 A10 1.49391 0.00000 0.00000 0.00000 0.00000 1.49392 A11 1.95867 0.00000 0.00000 0.00000 0.00000 1.95868 A12 2.07672 0.00000 0.00000 0.00001 0.00001 2.07673 A13 1.99661 0.00000 0.00000 0.00000 0.00000 1.99661 A14 2.01418 0.00000 0.00000 0.00000 0.00000 2.01418 A15 1.89993 0.00000 0.00000 -0.00001 -0.00001 1.89992 A16 1.64730 0.00000 0.00000 0.00000 0.00000 1.64730 A17 2.39792 0.00000 0.00000 -0.00001 -0.00001 2.39791 A18 2.23789 0.00000 0.00000 0.00001 0.00001 2.23790 A19 2.21579 0.00000 0.00000 0.00001 0.00001 2.21580 A20 1.93515 0.00000 0.00000 0.00000 0.00000 1.93515 A21 2.13176 0.00000 0.00000 -0.00001 -0.00001 2.13175 A22 2.03464 0.00000 0.00000 0.00000 0.00000 2.03464 A23 1.91959 0.00000 0.00000 0.00000 0.00000 1.91958 A24 1.78622 0.00000 0.00000 0.00000 0.00000 1.78622 A25 1.90539 0.00000 0.00000 0.00001 0.00001 1.90540 A26 1.95692 0.00000 0.00000 0.00000 0.00000 1.95692 A27 1.93372 0.00000 0.00000 0.00000 0.00000 1.93372 A28 1.95618 0.00000 0.00000 0.00000 0.00000 1.95618 A29 2.25868 0.00000 0.00000 0.00001 0.00001 2.25869 A30 1.89020 0.00000 0.00000 0.00000 0.00000 1.89020 A31 2.13275 0.00000 0.00000 -0.00001 -0.00001 2.13274 A32 2.03864 0.00000 0.00000 -0.00001 -0.00001 2.03863 A33 1.90431 0.00000 0.00000 0.00001 0.00001 1.90432 A34 1.91992 0.00000 0.00000 0.00001 0.00001 1.91993 A35 1.78802 0.00000 0.00000 0.00000 0.00000 1.78802 A36 1.93404 0.00000 0.00000 0.00000 0.00000 1.93404 A37 1.95589 0.00000 0.00000 -0.00001 -0.00001 1.95588 A38 1.95592 0.00000 0.00000 0.00000 0.00000 1.95592 D1 -0.00295 0.00000 0.00000 -0.00001 -0.00001 -0.00296 D2 -1.96598 0.00000 0.00000 -0.00002 -0.00002 -1.96600 D3 2.09126 0.00000 0.00000 -0.00001 -0.00001 2.09124 D4 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D5 1.17889 0.00000 0.00000 -0.00001 -0.00001 1.17888 D6 -1.04706 0.00000 0.00000 0.00000 0.00000 -1.04706 D7 0.00305 0.00000 0.00000 0.00001 0.00001 0.00306 D8 -3.12521 0.00000 0.00000 0.00001 0.00001 -3.12520 D9 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D10 0.01261 0.00000 0.00000 0.00000 0.00000 0.01261 D11 0.00259 0.00000 0.00000 0.00001 0.00001 0.00260 D12 -1.99731 0.00000 0.00000 0.00001 0.00001 -1.99730 D13 2.03927 0.00000 0.00000 0.00001 0.00001 2.03928 D14 1.99870 0.00000 0.00000 0.00001 0.00001 1.99871 D15 -0.00121 0.00000 0.00000 0.00001 0.00001 -0.00120 D16 -2.24781 0.00000 0.00000 0.00001 0.00001 -2.24779 D17 -2.06285 0.00000 0.00000 0.00001 0.00001 -2.06283 D18 2.22043 0.00000 0.00000 0.00001 0.00001 2.22045 D19 -0.02617 0.00000 0.00000 0.00002 0.00002 -0.02615 D20 2.44584 0.00000 0.00000 -0.00001 -0.00001 2.44583 D21 -0.66249 0.00000 0.00000 0.00001 0.00001 -0.66248 D22 -2.08823 0.00000 0.00000 -0.00001 -0.00001 -2.08824 D23 1.08663 0.00000 0.00000 0.00001 0.00001 1.08664 D24 0.16826 0.00000 0.00000 0.00000 0.00000 0.16826 D25 -2.94007 0.00000 0.00000 0.00002 0.00002 -2.94005 D26 -0.00295 0.00000 0.00000 -0.00001 -0.00001 -0.00296 D27 3.12716 0.00000 0.00000 -0.00001 -0.00001 3.12715 D28 1.95937 0.00000 0.00000 -0.00001 -0.00001 1.95937 D29 -1.19371 0.00000 0.00000 0.00000 0.00000 -1.19371 D30 -2.09907 0.00000 0.00000 -0.00003 -0.00003 -2.09910 D31 1.03103 0.00000 0.00000 -0.00002 -0.00002 1.03101 D32 -2.08501 0.00000 0.00000 -0.00001 -0.00001 -2.08502 D33 1.11643 0.00000 0.00000 0.00000 0.00000 1.11643 D34 -0.34753 0.00000 0.00000 0.00000 0.00000 -0.34753 D35 2.85391 0.00000 0.00000 0.00000 0.00000 2.85391 D36 1.92485 0.00000 0.00000 -0.00001 -0.00001 1.92484 D37 -1.15689 0.00000 0.00000 -0.00001 -0.00001 -1.15690 D38 3.13792 0.00000 0.00000 0.00000 0.00000 3.13792 D39 0.02772 0.00000 0.00000 0.00001 0.00001 0.02774 D40 0.94245 0.00000 0.00000 0.00007 0.00007 0.94252 D41 3.02509 0.00000 0.00000 0.00006 0.00006 3.02516 D42 -1.18267 0.00000 0.00000 0.00006 0.00006 -1.18261 D43 3.12588 0.00000 0.00000 -0.00001 -0.00001 3.12587 D44 0.03893 0.00000 0.00000 -0.00001 -0.00001 0.03892 D45 -1.19975 0.00000 0.00000 -0.00004 -0.00004 -1.19979 D46 0.92528 0.00000 0.00000 -0.00003 -0.00003 0.92525 D47 3.00789 0.00000 0.00000 -0.00003 -0.00003 3.00786 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000243 0.001800 YES RMS Displacement 0.000043 0.001200 YES Predicted change in Energy=-4.740422D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5282 -DE/DX = 0.0 ! ! R2 R(1,4) 1.342 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0641 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5795 -DE/DX = 0.0 ! ! R5 R(2,6) 1.1133 -DE/DX = 0.0 ! ! R6 R(2,9) 1.5067 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5285 -DE/DX = 0.0 ! ! R8 R(3,7) 1.1122 -DE/DX = 0.0 ! ! R9 R(3,16) 1.505 -DE/DX = 0.0 ! ! R10 R(4,8) 1.065 -DE/DX = 0.0 ! ! R11 R(9,10) 1.2074 -DE/DX = 0.0 ! ! R12 R(9,11) 1.3743 -DE/DX = 0.0 ! ! R13 R(11,12) 1.4539 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0945 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0956 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0941 -DE/DX = 0.0 ! ! R17 R(16,17) 1.205 -DE/DX = 0.0 ! ! R18 R(16,18) 1.3787 -DE/DX = 0.0 ! ! R19 R(18,19) 1.4529 -DE/DX = 0.0 ! ! R20 R(19,20) 1.0941 -DE/DX = 0.0 ! ! R21 R(19,21) 1.0946 -DE/DX = 0.0 ! ! R22 R(19,22) 1.0957 -DE/DX = 0.0 ! ! A1 A(2,1,4) 94.5282 -DE/DX = 0.0 ! ! A2 A(2,1,5) 128.3767 -DE/DX = 0.0 ! ! A3 A(4,1,5) 137.0947 -DE/DX = 0.0 ! ! A4 A(1,2,3) 85.4929 -DE/DX = 0.0 ! ! A5 A(1,2,6) 114.2272 -DE/DX = 0.0 ! ! A6 A(1,2,9) 116.9308 -DE/DX = 0.0 ! ! A7 A(3,2,6) 112.3184 -DE/DX = 0.0 ! ! A8 A(3,2,9) 118.6753 -DE/DX = 0.0 ! ! A9 A(6,2,9) 108.0297 -DE/DX = 0.0 ! ! A10 A(2,3,4) 85.595 -DE/DX = 0.0 ! ! A11 A(2,3,7) 112.2237 -DE/DX = 0.0 ! ! A12 A(2,3,16) 118.9873 -DE/DX = 0.0 ! ! A13 A(4,3,7) 114.3975 -DE/DX = 0.0 ! ! A14 A(4,3,16) 115.4041 -DE/DX = 0.0 ! ! A15 A(7,3,16) 108.858 -DE/DX = 0.0 ! ! A16 A(1,4,3) 94.3834 -DE/DX = 0.0 ! ! A17 A(1,4,8) 137.3907 -DE/DX = 0.0 ! ! A18 A(3,4,8) 128.2215 -DE/DX = 0.0 ! ! A19 A(2,9,10) 126.9554 -DE/DX = 0.0 ! ! A20 A(2,9,11) 110.8759 -DE/DX = 0.0 ! ! A21 A(10,9,11) 122.1407 -DE/DX = 0.0 ! ! A22 A(9,11,12) 116.5765 -DE/DX = 0.0 ! ! A23 A(11,12,13) 109.9842 -DE/DX = 0.0 ! ! A24 A(11,12,14) 102.3428 -DE/DX = 0.0 ! ! A25 A(11,12,15) 109.1709 -DE/DX = 0.0 ! ! A26 A(13,12,14) 112.1234 -DE/DX = 0.0 ! ! A27 A(13,12,15) 110.7943 -DE/DX = 0.0 ! ! A28 A(14,12,15) 112.0809 -DE/DX = 0.0 ! ! A29 A(3,16,17) 129.4128 -DE/DX = 0.0 ! ! A30 A(3,16,18) 108.3007 -DE/DX = 0.0 ! ! A31 A(17,16,18) 122.1976 -DE/DX = 0.0 ! ! A32 A(16,18,19) 116.8055 -DE/DX = 0.0 ! ! A33 A(18,19,20) 109.1091 -DE/DX = 0.0 ! ! A34 A(18,19,21) 110.0031 -DE/DX = 0.0 ! ! A35 A(18,19,22) 102.4461 -DE/DX = 0.0 ! ! A36 A(20,19,21) 110.8123 -DE/DX = 0.0 ! ! A37 A(20,19,22) 112.0645 -DE/DX = 0.0 ! ! A38 A(21,19,22) 112.0659 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) -0.1691 -DE/DX = 0.0 ! ! D2 D(4,1,2,6) -112.6423 -DE/DX = 0.0 ! ! D3 D(4,1,2,9) 119.8201 -DE/DX = 0.0 ! ! D4 D(5,1,2,3) -179.9814 -DE/DX = 0.0 ! ! D5 D(5,1,2,6) 67.5454 -DE/DX = 0.0 ! ! D6 D(5,1,2,9) -59.9922 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.1747 -DE/DX = 0.0 ! ! D8 D(2,1,4,8) -179.0615 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) 179.9586 -DE/DX = 0.0 ! ! D10 D(5,1,4,8) 0.7223 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 0.1484 -DE/DX = 0.0 ! ! D12 D(1,2,3,7) -114.4377 -DE/DX = 0.0 ! ! D13 D(1,2,3,16) 116.8416 -DE/DX = 0.0 ! ! D14 D(6,2,3,4) 114.5169 -DE/DX = 0.0 ! ! D15 D(6,2,3,7) -0.0692 -DE/DX = 0.0 ! ! D16 D(6,2,3,16) -128.79 -DE/DX = 0.0 ! ! D17 D(9,2,3,4) -118.1924 -DE/DX = 0.0 ! ! D18 D(9,2,3,7) 127.2215 -DE/DX = 0.0 ! ! D19 D(9,2,3,16) -1.4992 -DE/DX = 0.0 ! ! D20 D(1,2,9,10) 140.1361 -DE/DX = 0.0 ! ! D21 D(1,2,9,11) -37.9579 -DE/DX = 0.0 ! ! D22 D(3,2,9,10) -119.647 -DE/DX = 0.0 ! ! D23 D(3,2,9,11) 62.2591 -DE/DX = 0.0 ! ! D24 D(6,2,9,10) 9.6405 -DE/DX = 0.0 ! ! D25 D(6,2,9,11) -168.4535 -DE/DX = 0.0 ! ! D26 D(2,3,4,1) -0.169 -DE/DX = 0.0 ! ! D27 D(2,3,4,8) 179.1728 -DE/DX = 0.0 ! ! D28 D(7,3,4,1) 112.2639 -DE/DX = 0.0 ! ! D29 D(7,3,4,8) -68.3943 -DE/DX = 0.0 ! ! D30 D(16,3,4,1) -120.268 -DE/DX = 0.0 ! ! D31 D(16,3,4,8) 59.0738 -DE/DX = 0.0 ! ! D32 D(2,3,16,17) -119.4623 -DE/DX = 0.0 ! ! D33 D(2,3,16,18) 63.9668 -DE/DX = 0.0 ! ! D34 D(4,3,16,17) -19.9121 -DE/DX = 0.0 ! ! D35 D(4,3,16,18) 163.517 -DE/DX = 0.0 ! ! D36 D(7,3,16,17) 110.2861 -DE/DX = 0.0 ! ! D37 D(7,3,16,18) -66.2848 -DE/DX = 0.0 ! ! D38 D(2,9,11,12) 179.7896 -DE/DX = 0.0 ! ! D39 D(10,9,11,12) 1.5883 -DE/DX = 0.0 ! ! D40 D(9,11,12,13) 53.9985 -DE/DX = 0.0 ! ! D41 D(9,11,12,14) 173.3251 -DE/DX = 0.0 ! ! D42 D(9,11,12,15) -67.7621 -DE/DX = 0.0 ! ! D43 D(3,16,18,19) 179.0998 -DE/DX = 0.0 ! ! D44 D(17,16,18,19) 2.2303 -DE/DX = 0.0 ! ! D45 D(16,18,19,20) -68.7405 -DE/DX = 0.0 ! ! D46 D(16,18,19,21) 53.0147 -DE/DX = 0.0 ! ! D47 D(16,18,19,22) 172.3392 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.378726 -2.068728 -0.190403 2 6 0 -0.959641 -1.005304 0.823953 3 6 0 0.519305 -1.448045 0.490080 4 6 0 -0.122171 -2.442542 -0.477281 5 1 0 -2.361457 -2.339455 -0.495867 6 1 0 -1.243909 -1.238984 1.874641 7 1 0 1.025150 -1.916918 1.362554 8 1 0 0.360423 -3.140166 -1.121285 9 6 0 -1.372193 0.414520 0.533998 10 8 0 -1.766899 1.232597 1.329490 11 8 0 -1.285794 0.684709 -0.810744 12 6 0 -1.661642 2.025060 -1.230375 13 1 0 -1.092500 2.768083 -0.662905 14 1 0 -1.392402 2.022108 -2.292408 15 1 0 -2.736732 2.160736 -1.078985 16 6 0 1.455521 -0.450104 -0.136519 17 8 0 2.025748 -0.497158 -1.196994 18 8 0 1.653241 0.579477 0.758843 19 6 0 2.551150 1.644115 0.345195 20 1 0 3.572553 1.254403 0.301309 21 1 0 2.242564 2.036920 -0.628801 22 1 0 2.426330 2.382422 1.145084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528208 0.000000 3 C 2.109698 1.579485 0.000000 4 C 1.342001 2.111923 1.528497 0.000000 5 H 1.064125 2.342429 3.172616 2.241735 0.000000 6 H 2.229587 1.113265 2.251586 2.870259 2.842404 7 H 2.865893 2.249561 1.112174 2.231058 3.886049 8 H 2.244807 3.175556 2.342011 1.065043 2.905326 9 C 2.586759 1.506709 2.654966 3.278421 3.102200 10 O 3.655065 2.432167 3.621765 4.413185 4.055241 11 O 2.823982 2.373764 3.082072 3.353344 3.225177 12 C 4.233283 3.727757 4.447354 4.785038 4.480874 13 H 4.868257 4.057936 4.658651 5.303452 5.265463 14 H 4.599299 4.366258 4.841366 4.984102 4.815585 15 H 4.530135 4.099150 5.107548 5.328053 4.553304 16 C 3.264323 2.657774 1.504996 2.564184 4.274120 17 O 3.882461 3.640740 2.453523 2.985978 4.809699 18 O 4.136047 3.056619 2.338566 3.716543 5.119791 19 C 5.432862 4.424283 3.702815 4.952159 6.380433 20 H 5.983322 5.091190 4.081811 5.284372 6.983107 21 H 5.492020 4.649703 4.045553 5.067594 6.353530 22 H 6.006223 4.800480 4.328770 5.692732 6.921831 6 7 8 9 10 6 H 0.000000 7 H 2.422902 0.000000 8 H 3.894091 2.847394 0.000000 9 C 2.132570 3.445194 4.286923 0.000000 10 O 2.584458 4.209047 5.445443 1.207415 0.000000 11 O 3.303580 4.102700 4.175660 1.374335 2.261027 12 C 4.524335 5.429671 5.547991 2.406373 2.681788 13 H 4.745382 5.525953 6.101517 2.655196 2.604260 14 H 5.293493 5.892303 5.576110 3.251664 3.725818 15 H 4.744526 6.061364 6.139521 2.740976 2.757312 16 C 3.457458 2.141024 3.066829 3.032018 3.919778 17 O 4.547076 3.093251 3.124825 3.920905 4.874356 18 O 3.597955 2.644041 4.363714 3.038259 3.528394 19 C 5.005391 4.005578 5.462526 4.115844 4.447891 20 H 5.647181 4.203901 5.626170 5.020962 5.437589 21 H 5.399469 4.591343 5.530571 4.129256 4.534053 22 H 5.207446 4.527132 6.316912 4.321440 4.351927 11 12 13 14 15 11 O 0.000000 12 C 1.453923 0.000000 13 H 2.097538 1.094545 0.000000 14 H 1.998832 1.095634 1.817058 0.000000 15 H 2.087063 1.094141 1.801525 1.816270 0.000000 16 C 3.042563 4.127913 4.138384 4.344002 5.027893 17 O 3.537274 4.467610 4.546484 4.385246 5.455231 18 O 3.333557 4.127366 3.788200 4.546126 5.014963 19 C 4.120533 4.513885 3.944078 4.759352 5.500626 20 H 5.016448 5.507882 4.998365 5.653982 6.521789 21 H 3.782973 3.950298 3.414442 3.997597 5.001138 22 H 4.526296 4.741522 3.974887 5.150620 5.626085 16 17 18 19 20 16 C 0.000000 17 O 1.204981 0.000000 18 O 1.378696 2.263449 0.000000 19 C 2.412095 2.690622 1.452859 0.000000 20 H 2.752973 2.775875 2.085335 1.094105 0.000000 21 H 2.654631 2.606032 2.096902 1.094618 1.801751 22 H 3.257020 3.733333 1.999365 1.095673 1.816098 21 22 21 H 0.000000 22 H 1.816538 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 -1.378726 2.068728 0.190403 2 6 0 -0.959641 1.005304 -0.823953 3 6 0 0.519305 1.448045 -0.490080 4 6 0 -0.122171 2.442542 0.477281 5 1 0 -2.361457 2.339455 0.495867 6 1 0 -1.243909 1.238984 -1.874641 7 1 0 1.025150 1.916918 -1.362554 8 1 0 0.360423 3.140166 1.121285 9 6 0 -1.372193 -0.414520 -0.533998 10 8 0 -1.766899 -1.232597 -1.329490 11 8 0 -1.285794 -0.684709 0.810744 12 6 0 -1.661642 -2.025060 1.230375 13 1 0 -1.092501 -2.768083 0.662905 14 1 0 -1.392402 -2.022108 2.292408 15 1 0 -2.736732 -2.160736 1.078985 16 6 0 1.455521 0.450104 0.136519 17 8 0 2.025748 0.497157 1.196994 18 8 0 1.653241 -0.579478 -0.758843 19 6 0 2.551150 -1.644116 -0.345195 20 1 0 3.572553 -1.254404 -0.301309 21 1 0 2.242564 -2.036921 0.628801 22 1 0 2.426330 -2.382423 -1.145084 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1003518 0.9196487 0.6633589 1|1| IMPERIAL COLLEGE-CHWS-264|FOpt|RPM6|ZDO|C8H10O4|AC4515|09-Feb-201 8|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint||Title Card Required||0,1|C,-1.378726,-2.068728,-0.190403|C,- 0.959641,-1.005304,0.823953|C,0.519305,-1.448045,0.49008|C,-0.122171,- 2.442542,-0.477281|H,-2.361457,-2.339455,-0.495867|H,-1.243909,-1.2389 84,1.874641|H,1.02515,-1.916918,1.362554|H,0.360423,-3.140166,-1.12128 5|C,-1.372193,0.41452,0.533998|O,-1.766899,1.232597,1.32949|O,-1.28579 4,0.684709,-0.810744|C,-1.661642,2.02506,-1.230375|H,-1.0925,2.768083, -0.662905|H,-1.392402,2.022108,-2.292408|H,-2.736732,2.160736,-1.07898 5|C,1.455521,-0.450104,-0.136519|O,2.025748,-0.497158,-1.196994|O,1.65 3241,0.579477,0.758843|C,2.55115,1.644115,0.345195|H,3.572553,1.254403 ,0.301309|H,2.242564,2.03692,-0.628801|H,2.42633,2.382422,1.145084||Ve rsion=EM64W-G09RevD.01|State=1-A|HF=-0.2058193|RMSD=2.182e-009|RMSF=3. 514e-006|Dipole=-0.0024388,-0.1260923,-0.0136435|PG=C01 [X(C8H10O4)]|| @ ARSENIC FOR SMELTER FUMES HAVE I BEEN NAMED, I AM AN EVIL POISONOUS SMOKE... BUT WHEN FROM POISON I AM FREED, THROUGH ART AND SLEIGHT OF HAND, THEN CAN I CURE BOTH MAN AND BEAST, FROM DIRE DISEASE OFTTIMES DIRECT THEM; BUT PREPARE ME CORRECTLY, AND TAKE GREAT CARE THAT YOU FAITHFULLY KEEP WATCHFUL GUARD OVER ME; FOR ELSE I AM POISON, AND POISON REMAIN, THAT PIERCES THE HEART OF MANY A ONE. ATTRIBUTED TO THE PROBABLY MYTHICAL 15TH CENTURY MONK, BASILIUS VALENTINUS Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 09 18:49:31 2018. 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:\3rd year\Transition States\Further work\reactant-1-pop.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.378726,-2.068728,-0.190403 C,0,-0.959641,-1.005304,0.823953 C,0,0.519305,-1.448045,0.49008 C,0,-0.122171,-2.442542,-0.477281 H,0,-2.361457,-2.339455,-0.495867 H,0,-1.243909,-1.238984,1.874641 H,0,1.02515,-1.916918,1.362554 H,0,0.360423,-3.140166,-1.121285 C,0,-1.372193,0.41452,0.533998 O,0,-1.766899,1.232597,1.32949 O,0,-1.285794,0.684709,-0.810744 C,0,-1.661642,2.02506,-1.230375 H,0,-1.0925,2.768083,-0.662905 H,0,-1.392402,2.022108,-2.292408 H,0,-2.736732,2.160736,-1.078985 C,0,1.455521,-0.450104,-0.136519 O,0,2.025748,-0.497158,-1.196994 O,0,1.653241,0.579477,0.758843 C,0,2.55115,1.644115,0.345195 H,0,3.572553,1.254403,0.301309 H,0,2.242564,2.03692,-0.628801 H,0,2.42633,2.382422,1.145084 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5282 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.342 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0641 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5795 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.1133 calculate D2E/DX2 analytically ! ! R6 R(2,9) 1.5067 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5285 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.1122 calculate D2E/DX2 analytically ! ! R9 R(3,16) 1.505 calculate D2E/DX2 analytically ! ! R10 R(4,8) 1.065 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.2074 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.3743 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.4539 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0945 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0956 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.0941 calculate D2E/DX2 analytically ! ! R17 R(16,17) 1.205 calculate D2E/DX2 analytically ! ! R18 R(16,18) 1.3787 calculate D2E/DX2 analytically ! ! R19 R(18,19) 1.4529 calculate D2E/DX2 analytically ! ! R20 R(19,20) 1.0941 calculate D2E/DX2 analytically ! ! R21 R(19,21) 1.0946 calculate D2E/DX2 analytically ! ! R22 R(19,22) 1.0957 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 94.5282 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 128.3767 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 137.0947 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 85.4929 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 114.2272 calculate D2E/DX2 analytically ! ! A6 A(1,2,9) 116.9308 calculate D2E/DX2 analytically ! ! A7 A(3,2,6) 112.3184 calculate D2E/DX2 analytically ! ! A8 A(3,2,9) 118.6753 calculate D2E/DX2 analytically ! ! A9 A(6,2,9) 108.0297 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 85.595 calculate D2E/DX2 analytically ! ! A11 A(2,3,7) 112.2237 calculate D2E/DX2 analytically ! ! A12 A(2,3,16) 118.9873 calculate D2E/DX2 analytically ! ! A13 A(4,3,7) 114.3975 calculate D2E/DX2 analytically ! ! A14 A(4,3,16) 115.4041 calculate D2E/DX2 analytically ! ! A15 A(7,3,16) 108.858 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 94.3834 calculate D2E/DX2 analytically ! ! A17 A(1,4,8) 137.3907 calculate D2E/DX2 analytically ! ! A18 A(3,4,8) 128.2215 calculate D2E/DX2 analytically ! ! A19 A(2,9,10) 126.9554 calculate D2E/DX2 analytically ! ! A20 A(2,9,11) 110.8759 calculate D2E/DX2 analytically ! ! A21 A(10,9,11) 122.1407 calculate D2E/DX2 analytically ! ! A22 A(9,11,12) 116.5765 calculate D2E/DX2 analytically ! ! A23 A(11,12,13) 109.9842 calculate D2E/DX2 analytically ! ! A24 A(11,12,14) 102.3428 calculate D2E/DX2 analytically ! ! A25 A(11,12,15) 109.1709 calculate D2E/DX2 analytically ! ! A26 A(13,12,14) 112.1234 calculate D2E/DX2 analytically ! ! A27 A(13,12,15) 110.7943 calculate D2E/DX2 analytically ! ! A28 A(14,12,15) 112.0809 calculate D2E/DX2 analytically ! ! A29 A(3,16,17) 129.4128 calculate D2E/DX2 analytically ! ! A30 A(3,16,18) 108.3007 calculate D2E/DX2 analytically ! ! A31 A(17,16,18) 122.1976 calculate D2E/DX2 analytically ! ! A32 A(16,18,19) 116.8055 calculate D2E/DX2 analytically ! ! A33 A(18,19,20) 109.1091 calculate D2E/DX2 analytically ! ! A34 A(18,19,21) 110.0031 calculate D2E/DX2 analytically ! ! A35 A(18,19,22) 102.4461 calculate D2E/DX2 analytically ! ! A36 A(20,19,21) 110.8123 calculate D2E/DX2 analytically ! ! A37 A(20,19,22) 112.0645 calculate D2E/DX2 analytically ! ! A38 A(21,19,22) 112.0659 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) -0.1691 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,6) -112.6423 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,9) 119.8201 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,3) -179.9814 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,6) 67.5454 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,9) -59.9922 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.1747 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,8) -179.0615 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) 179.9586 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,8) 0.7223 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) 0.1484 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,7) -114.4377 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,16) 116.8416 calculate D2E/DX2 analytically ! ! D14 D(6,2,3,4) 114.5169 calculate D2E/DX2 analytically ! ! D15 D(6,2,3,7) -0.0692 calculate D2E/DX2 analytically ! ! D16 D(6,2,3,16) -128.79 calculate D2E/DX2 analytically ! ! D17 D(9,2,3,4) -118.1924 calculate D2E/DX2 analytically ! ! D18 D(9,2,3,7) 127.2215 calculate D2E/DX2 analytically ! ! D19 D(9,2,3,16) -1.4992 calculate D2E/DX2 analytically ! ! D20 D(1,2,9,10) 140.1361 calculate D2E/DX2 analytically ! ! D21 D(1,2,9,11) -37.9579 calculate D2E/DX2 analytically ! ! D22 D(3,2,9,10) -119.647 calculate D2E/DX2 analytically ! ! D23 D(3,2,9,11) 62.2591 calculate D2E/DX2 analytically ! ! D24 D(6,2,9,10) 9.6405 calculate D2E/DX2 analytically ! ! D25 D(6,2,9,11) -168.4535 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,1) -0.169 calculate D2E/DX2 analytically ! ! D27 D(2,3,4,8) 179.1728 calculate D2E/DX2 analytically ! ! D28 D(7,3,4,1) 112.2639 calculate D2E/DX2 analytically ! ! D29 D(7,3,4,8) -68.3943 calculate D2E/DX2 analytically ! ! D30 D(16,3,4,1) -120.268 calculate D2E/DX2 analytically ! ! D31 D(16,3,4,8) 59.0738 calculate D2E/DX2 analytically ! ! D32 D(2,3,16,17) -119.4623 calculate D2E/DX2 analytically ! ! D33 D(2,3,16,18) 63.9668 calculate D2E/DX2 analytically ! ! D34 D(4,3,16,17) -19.9121 calculate D2E/DX2 analytically ! ! D35 D(4,3,16,18) 163.517 calculate D2E/DX2 analytically ! ! D36 D(7,3,16,17) 110.2861 calculate D2E/DX2 analytically ! ! D37 D(7,3,16,18) -66.2848 calculate D2E/DX2 analytically ! ! D38 D(2,9,11,12) 179.7896 calculate D2E/DX2 analytically ! ! D39 D(10,9,11,12) 1.5883 calculate D2E/DX2 analytically ! ! D40 D(9,11,12,13) 53.9985 calculate D2E/DX2 analytically ! ! D41 D(9,11,12,14) 173.3251 calculate D2E/DX2 analytically ! ! D42 D(9,11,12,15) -67.7621 calculate D2E/DX2 analytically ! ! D43 D(3,16,18,19) 179.0998 calculate D2E/DX2 analytically ! ! D44 D(17,16,18,19) 2.2303 calculate D2E/DX2 analytically ! ! D45 D(16,18,19,20) -68.7405 calculate D2E/DX2 analytically ! ! D46 D(16,18,19,21) 53.0147 calculate D2E/DX2 analytically ! ! D47 D(16,18,19,22) 172.3392 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 -1.378726 -2.068728 -0.190403 2 6 0 -0.959641 -1.005304 0.823953 3 6 0 0.519305 -1.448045 0.490080 4 6 0 -0.122171 -2.442542 -0.477281 5 1 0 -2.361457 -2.339455 -0.495867 6 1 0 -1.243909 -1.238984 1.874641 7 1 0 1.025150 -1.916918 1.362554 8 1 0 0.360423 -3.140166 -1.121285 9 6 0 -1.372193 0.414520 0.533998 10 8 0 -1.766899 1.232597 1.329490 11 8 0 -1.285794 0.684709 -0.810744 12 6 0 -1.661642 2.025060 -1.230375 13 1 0 -1.092500 2.768083 -0.662905 14 1 0 -1.392402 2.022108 -2.292408 15 1 0 -2.736732 2.160736 -1.078985 16 6 0 1.455521 -0.450104 -0.136519 17 8 0 2.025748 -0.497158 -1.196994 18 8 0 1.653241 0.579477 0.758843 19 6 0 2.551150 1.644115 0.345195 20 1 0 3.572553 1.254403 0.301309 21 1 0 2.242564 2.036920 -0.628801 22 1 0 2.426330 2.382422 1.145084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528208 0.000000 3 C 2.109698 1.579485 0.000000 4 C 1.342001 2.111923 1.528497 0.000000 5 H 1.064125 2.342429 3.172616 2.241735 0.000000 6 H 2.229587 1.113265 2.251586 2.870259 2.842404 7 H 2.865893 2.249561 1.112174 2.231058 3.886049 8 H 2.244807 3.175556 2.342011 1.065043 2.905326 9 C 2.586759 1.506709 2.654966 3.278421 3.102200 10 O 3.655065 2.432167 3.621765 4.413185 4.055241 11 O 2.823982 2.373764 3.082072 3.353344 3.225177 12 C 4.233283 3.727757 4.447354 4.785038 4.480874 13 H 4.868257 4.057936 4.658651 5.303452 5.265463 14 H 4.599299 4.366258 4.841366 4.984102 4.815585 15 H 4.530135 4.099150 5.107548 5.328053 4.553304 16 C 3.264323 2.657774 1.504996 2.564184 4.274120 17 O 3.882461 3.640740 2.453523 2.985978 4.809699 18 O 4.136047 3.056619 2.338566 3.716543 5.119791 19 C 5.432862 4.424283 3.702815 4.952159 6.380433 20 H 5.983322 5.091190 4.081811 5.284372 6.983107 21 H 5.492020 4.649703 4.045553 5.067594 6.353530 22 H 6.006223 4.800480 4.328770 5.692732 6.921831 6 7 8 9 10 6 H 0.000000 7 H 2.422902 0.000000 8 H 3.894091 2.847394 0.000000 9 C 2.132570 3.445194 4.286923 0.000000 10 O 2.584458 4.209047 5.445443 1.207415 0.000000 11 O 3.303580 4.102700 4.175660 1.374335 2.261027 12 C 4.524335 5.429671 5.547991 2.406373 2.681788 13 H 4.745382 5.525953 6.101517 2.655196 2.604260 14 H 5.293493 5.892303 5.576110 3.251664 3.725818 15 H 4.744526 6.061364 6.139521 2.740976 2.757312 16 C 3.457458 2.141024 3.066829 3.032018 3.919778 17 O 4.547076 3.093251 3.124825 3.920905 4.874356 18 O 3.597955 2.644041 4.363714 3.038259 3.528394 19 C 5.005391 4.005578 5.462526 4.115844 4.447891 20 H 5.647181 4.203901 5.626170 5.020962 5.437589 21 H 5.399469 4.591343 5.530571 4.129256 4.534053 22 H 5.207446 4.527132 6.316912 4.321440 4.351927 11 12 13 14 15 11 O 0.000000 12 C 1.453923 0.000000 13 H 2.097538 1.094545 0.000000 14 H 1.998832 1.095634 1.817058 0.000000 15 H 2.087063 1.094141 1.801525 1.816270 0.000000 16 C 3.042563 4.127913 4.138384 4.344002 5.027893 17 O 3.537274 4.467610 4.546484 4.385246 5.455231 18 O 3.333557 4.127366 3.788200 4.546126 5.014963 19 C 4.120533 4.513885 3.944078 4.759352 5.500626 20 H 5.016448 5.507882 4.998365 5.653982 6.521789 21 H 3.782973 3.950298 3.414442 3.997597 5.001138 22 H 4.526296 4.741522 3.974887 5.150620 5.626085 16 17 18 19 20 16 C 0.000000 17 O 1.204981 0.000000 18 O 1.378696 2.263449 0.000000 19 C 2.412095 2.690622 1.452859 0.000000 20 H 2.752973 2.775875 2.085335 1.094105 0.000000 21 H 2.654631 2.606032 2.096902 1.094618 1.801751 22 H 3.257020 3.733333 1.999365 1.095673 1.816098 21 22 21 H 0.000000 22 H 1.816538 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 -1.378726 2.068728 0.190403 2 6 0 -0.959641 1.005304 -0.823953 3 6 0 0.519305 1.448045 -0.490080 4 6 0 -0.122171 2.442542 0.477281 5 1 0 -2.361457 2.339455 0.495867 6 1 0 -1.243909 1.238984 -1.874641 7 1 0 1.025150 1.916918 -1.362554 8 1 0 0.360423 3.140166 1.121285 9 6 0 -1.372193 -0.414520 -0.533998 10 8 0 -1.766899 -1.232597 -1.329490 11 8 0 -1.285794 -0.684709 0.810744 12 6 0 -1.661642 -2.025060 1.230375 13 1 0 -1.092501 -2.768083 0.662905 14 1 0 -1.392402 -2.022108 2.292408 15 1 0 -2.736732 -2.160736 1.078985 16 6 0 1.455521 0.450104 0.136519 17 8 0 2.025748 0.497157 1.196994 18 8 0 1.653241 -0.579478 -0.758843 19 6 0 2.551150 -1.644116 -0.345195 20 1 0 3.572553 -1.254404 -0.301309 21 1 0 2.242564 -2.036921 0.628801 22 1 0 2.426330 -2.382423 -1.145084 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1003518 0.9196487 0.6633589 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.605413989083 3.909329423807 0.359809209925 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 -1.813458466957 1.899749161053 -1.557045831324 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 0.981344585867 2.736407906148 -0.926117298159 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 C4 Shell 4 SP 6 bf 13 - 16 -0.230869043640 4.615735089829 0.901930063475 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 H5 Shell 5 S 6 bf 17 - 17 -4.462506351188 4.420929637977 0.937052513381 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 18 - 18 -2.350647057451 2.341340458488 -3.542558402433 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 19 - 19 1.937253257759 3.622449298732 -2.574854216222 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 H8 Shell 8 S 6 bf 20 - 20 0.681101682144 5.934053232783 2.118921251958 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 C9 Shell 9 SP 6 bf 21 - 24 -2.593069235540 -0.783329218406 -1.009110290463 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 O10 Shell 10 SP 6 bf 25 - 28 -3.338955751086 -2.329270572524 -2.512372311364 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 O11 Shell 11 SP 6 bf 29 - 32 -2.429798877397 -1.293912461307 1.532083808926 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 C12 Shell 12 SP 6 bf 33 - 36 -3.140049111522 -3.826808648034 2.325071475795 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 H13 Shell 13 S 6 bf 37 - 37 -2.064526848335 -5.230918818077 1.252708587166 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 H14 Shell 14 S 6 bf 38 - 38 -2.631259246521 -3.821230266186 4.332022989882 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 H15 Shell 15 S 6 bf 39 - 39 -5.171674824926 -4.083198772678 2.038985836537 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 C16 Shell 16 SP 6 bf 40 - 43 2.750536094632 0.850572407473 0.257983206981 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 O17 Shell 17 SP 6 bf 44 - 47 3.828108973885 0.939491390961 2.261990527753 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 O18 Shell 18 SP 6 bf 48 - 51 3.124172402626 -1.095053780019 -1.434005762812 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 C19 Shell 19 SP 6 bf 52 - 55 4.820974150199 -3.106928329816 -0.652324327396 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 H20 Shell 20 S 6 bf 56 - 56 6.751146221338 -2.370479719393 -0.569391806328 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 H21 Shell 21 S 6 bf 57 - 57 4.237830990895 -3.849222100640 1.188261367130 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 H22 Shell 22 S 6 bf 58 - 58 4.585098288329 -4.502126320226 -2.163895474104 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 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 434.2642880397 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Further work\reactant-1-pop.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=912245. 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) = -0.205819288798 A.U. after 2 cycles NFock= 1 Conv=0.34D-09 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 69 RMS=1.88D-01 Max=2.30D+00 NDo= 69 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.75D-02 Max=2.37D-01 NDo= 69 LinEq1: Iter= 2 NonCon= 69 RMS=5.03D-03 Max=4.37D-02 NDo= 69 LinEq1: Iter= 3 NonCon= 69 RMS=9.93D-04 Max=7.72D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 69 RMS=2.24D-04 Max=1.29D-03 NDo= 69 LinEq1: Iter= 5 NonCon= 69 RMS=4.27D-05 Max=2.85D-04 NDo= 69 LinEq1: Iter= 6 NonCon= 69 RMS=6.71D-06 Max=3.53D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.09D-06 Max=9.22D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=2.14D-07 Max=1.56D-06 NDo= 69 LinEq1: Iter= 9 NonCon= 3 RMS=3.23D-08 Max=1.83D-07 NDo= 69 LinEq1: Iter= 10 NonCon= 0 RMS=4.45D-09 Max=3.12D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 75.22 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.18843 -1.18565 -1.15206 -1.12503 -1.12328 Alpha occ. eigenvalues -- -0.97936 -0.97018 -0.88997 -0.88665 -0.78058 Alpha occ. eigenvalues -- -0.77200 -0.69828 -0.66861 -0.65608 -0.62981 Alpha occ. eigenvalues -- -0.61825 -0.60723 -0.60099 -0.58572 -0.54781 Alpha occ. eigenvalues -- -0.54478 -0.52883 -0.51795 -0.51257 -0.49783 Alpha occ. eigenvalues -- -0.48042 -0.47135 -0.45759 -0.42203 -0.42015 Alpha occ. eigenvalues -- -0.41713 -0.40628 -0.38862 Alpha virt. eigenvalues -- 0.00941 0.01063 0.02271 0.03835 0.04341 Alpha virt. eigenvalues -- 0.08226 0.09322 0.10248 0.11060 0.12106 Alpha virt. eigenvalues -- 0.12573 0.13207 0.16279 0.16847 0.17860 Alpha virt. eigenvalues -- 0.18270 0.18799 0.18877 0.18915 0.19141 Alpha virt. eigenvalues -- 0.19188 0.20461 0.20573 0.20755 0.21029 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18843 -1.18565 -1.15206 -1.12503 -1.12328 1 1 C 1S 0.08020 0.03506 0.38723 -0.05264 -0.09435 2 1PX 0.04327 0.00853 0.16854 -0.02449 -0.04588 3 1PY -0.01708 -0.02049 -0.05417 -0.00012 0.00231 4 1PZ -0.01086 -0.01265 -0.05569 0.00281 0.01773 5 2 C 1S 0.10029 0.12527 0.39617 -0.02821 -0.11060 6 1PX 0.02449 -0.02710 0.07299 0.00637 -0.02050 7 1PY 0.00352 -0.08142 0.09737 -0.01995 -0.03495 8 1PZ 0.02989 0.00210 0.11113 -0.00672 0.01824 9 3 C 1S 0.17066 0.02588 0.38794 -0.01198 -0.11769 10 1PX 0.02688 -0.03081 -0.15142 0.03158 0.03107 11 1PY -0.04131 -0.00545 0.03323 -0.04956 -0.00606 12 1PZ 0.06014 -0.00877 0.03786 -0.03284 -0.00074 13 4 C 1S 0.10117 0.01854 0.37759 -0.06771 -0.10139 14 1PX 0.00226 -0.01002 -0.08487 0.00565 0.01993 15 1PY -0.04583 -0.01085 -0.12268 0.01578 0.02901 16 1PZ -0.02647 -0.00954 -0.11260 0.01112 0.03254 17 5 H 1S 0.01796 0.01073 0.09907 -0.01395 -0.02248 18 6 H 1S 0.03075 0.05431 0.12450 -0.01201 -0.05793 19 7 H 1S 0.05510 0.00813 0.13041 0.00546 -0.04629 20 8 H 1S 0.02944 0.00171 0.09335 -0.02257 -0.02601 21 9 C 1S 0.09402 0.49645 0.07061 0.00031 0.04343 22 1PX 0.00385 -0.09425 0.07411 0.01618 0.04038 23 1PY -0.00308 -0.21373 0.15946 0.00228 -0.01142 24 1PZ 0.00093 -0.12735 0.12261 0.05866 0.33448 25 10 O 1S 0.06354 0.63581 -0.22155 -0.06400 -0.28598 26 1PX 0.01524 0.10610 -0.01517 -0.00525 -0.03129 27 1PY 0.02893 0.21617 -0.03068 -0.01981 -0.09117 28 1PZ 0.02953 0.23018 -0.03761 -0.00442 0.00339 29 11 O 1S 0.06238 0.25293 0.15626 0.11940 0.73895 30 1PX -0.00106 -0.03861 0.00758 -0.00580 -0.05385 31 1PY 0.00114 -0.05624 0.04124 -0.02049 -0.12447 32 1PZ -0.03403 -0.14711 -0.05676 -0.01641 -0.10484 33 12 C 1S 0.01397 0.09908 0.00257 0.04189 0.25854 34 1PX 0.00284 0.00993 0.00531 0.00761 0.04099 35 1PY 0.01002 0.05319 0.01914 0.02449 0.15482 36 1PZ -0.00937 -0.05473 -0.00715 -0.01042 -0.06642 37 13 H 1S 0.00748 0.04887 -0.00141 0.01622 0.09403 38 14 H 1S 0.00319 0.02328 -0.00039 0.01489 0.09009 39 15 H 1S 0.00596 0.04463 -0.00090 0.01471 0.09385 40 16 C 1S 0.49671 -0.06321 0.00737 0.08301 -0.03727 41 1PX 0.13774 -0.04017 -0.13244 -0.01470 0.02832 42 1PY 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-0.58572 -0.54781 1 1 C 1S -0.03604 0.01278 -0.00121 0.04727 0.00002 2 1PX -0.00965 -0.05871 0.23025 -0.11196 -0.21380 3 1PY -0.06972 0.04001 -0.08185 0.04150 -0.24935 4 1PZ 0.02731 0.00967 0.02638 0.08991 -0.14194 5 2 C 1S 0.02295 0.05190 -0.09066 -0.15572 0.03554 6 1PX -0.04920 0.01200 0.06569 0.05489 -0.22695 7 1PY -0.09849 -0.02984 -0.07874 -0.13950 0.06895 8 1PZ 0.11471 -0.06607 0.25984 0.15028 0.18380 9 3 C 1S -0.00316 -0.02912 -0.01323 0.16604 0.03651 10 1PX 0.04915 0.02448 -0.07934 0.05426 0.06430 11 1PY -0.02903 0.04179 -0.02888 0.19196 0.08812 12 1PZ 0.00216 -0.08086 0.12930 -0.14114 0.27683 13 4 C 1S 0.04541 0.00998 -0.04268 -0.04701 0.00604 14 1PX 0.06482 0.01449 -0.15444 0.01578 0.34668 15 1PY 0.04445 0.08214 -0.22926 -0.06142 -0.07357 16 1PZ 0.08830 0.03751 -0.11944 -0.10654 0.00995 17 5 H 1S -0.01853 0.05094 -0.15341 0.12238 0.06836 18 6 H 1S -0.06140 0.06259 -0.23424 -0.19835 -0.05356 19 7 H 1S 0.00715 0.04956 -0.11078 0.22760 -0.08861 20 8 H 1S 0.09805 0.06050 -0.21861 -0.09253 0.08768 21 9 C 1S -0.05458 -0.03470 0.09185 0.09411 -0.00999 22 1PX -0.06004 0.29285 0.01037 0.00722 -0.13936 23 1PY 0.23021 -0.01340 0.01774 0.09350 0.05742 24 1PZ 0.13086 0.04698 -0.13233 -0.07419 0.01669 25 10 O 1S 0.31832 0.16393 -0.14152 -0.03736 0.00975 26 1PX -0.23985 0.18434 0.10444 0.04040 -0.20517 27 1PY -0.16156 -0.22212 0.20522 0.17808 0.02754 28 1PZ -0.26288 -0.17391 0.07320 -0.03495 0.03374 29 11 O 1S 0.10270 0.04610 0.00502 0.08376 -0.05389 30 1PX -0.05648 0.41760 0.01012 0.05513 0.05990 31 1PY 0.43140 0.06830 -0.07027 0.22563 -0.18139 32 1PZ 0.00888 -0.10953 0.16349 0.14791 -0.00771 33 12 C 1S 0.07529 0.03540 -0.01091 0.02543 -0.00841 34 1PX -0.19334 0.27829 0.06097 -0.00676 0.31949 35 1PY -0.18598 -0.24541 0.13016 -0.02386 -0.01218 36 1PZ 0.18468 0.00040 0.12003 0.29346 -0.14705 37 13 H 1S -0.00387 0.22470 -0.08768 -0.07856 0.16874 38 14 H 1S 0.12802 0.06438 0.08181 0.20830 -0.05107 39 15 H 1S 0.16526 -0.14029 -0.06833 -0.00543 -0.21074 40 16 C 1S -0.05869 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-0.51795 -0.51257 -0.49783 1 1 C 1S 0.00245 0.00974 0.00512 -0.00045 0.01922 2 1PX -0.13930 0.13052 -0.21689 0.16793 0.04483 3 1PY 0.04665 -0.01752 -0.18350 0.11810 0.06881 4 1PZ 0.14794 0.07405 -0.18605 0.01415 -0.06252 5 2 C 1S 0.04683 0.01935 0.04778 0.01998 -0.11512 6 1PX 0.19862 -0.02178 -0.07901 -0.00748 -0.22251 7 1PY -0.14444 -0.16170 0.16637 0.14422 0.02542 8 1PZ -0.00461 0.09392 0.10249 -0.28615 -0.12371 9 3 C 1S 0.07892 -0.02225 -0.02921 -0.06314 -0.03753 10 1PX -0.09022 0.07148 -0.06518 0.07118 0.12531 11 1PY -0.20611 -0.04478 0.12275 -0.21443 0.29307 12 1PZ 0.02286 0.01121 0.16465 0.07333 0.12715 13 4 C 1S -0.01296 0.00460 0.00196 -0.00343 0.02037 14 1PX 0.02840 -0.12677 0.32282 -0.20703 0.00042 15 1PY 0.02233 -0.05717 0.00157 0.01142 -0.12743 16 1PZ 0.13475 0.02089 -0.02171 0.04477 -0.23723 17 5 H 1S 0.13367 -0.07215 0.08004 -0.09229 -0.01990 18 6 H 1S -0.02882 -0.07464 -0.00764 0.23160 0.07391 19 7 H 1S -0.06194 -0.01022 -0.09416 -0.12040 0.03932 20 8 H 1S 0.07042 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4.175852 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.850363 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.839896 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.852953 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.379573 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.487099 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.438401 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 19 C 4.173388 0.000000 0.000000 0.000000 20 H 0.000000 0.853939 0.000000 0.000000 21 H 0.000000 0.000000 0.850522 0.000000 22 H 0.000000 0.000000 0.000000 0.840182 Mulliken charges: 1 1 C -0.131638 2 C -0.207834 3 C -0.208618 4 C -0.119746 5 H 0.169102 6 H 0.186053 7 H 0.184546 8 H 0.173031 9 C 0.617963 10 O -0.499679 11 O -0.421013 12 C -0.175852 13 H 0.149637 14 H 0.160104 15 H 0.147047 16 C 0.620427 17 O -0.487099 18 O -0.438401 19 C -0.173388 20 H 0.146061 21 H 0.149478 22 H 0.159818 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.037463 2 C -0.021781 3 C -0.024072 4 C 0.053286 9 C 0.617963 10 O -0.499679 11 O -0.421013 12 C 0.280935 16 C 0.620427 17 O -0.487099 18 O -0.438401 19 C 0.281970 APT charges: 1 1 C -0.139401 2 C -0.330481 3 C -0.340345 4 C -0.121001 5 H 0.204886 6 H 0.166261 7 H 0.175305 8 H 0.205962 9 C 1.358700 10 O -0.811500 11 O -0.785357 12 C -0.097128 13 H 0.137126 14 H 0.150146 15 H 0.139759 16 C 1.347843 17 O -0.781629 18 O -0.808195 19 C -0.100078 20 H 0.139795 21 H 0.137798 22 H 0.151530 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.065485 2 C -0.164220 3 C -0.165040 4 C 0.084962 9 C 1.358700 10 O -0.811500 11 O -0.785357 12 C 0.329904 16 C 1.347843 17 O -0.781629 18 O -0.808195 19 C 0.329045 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0062 Y= 0.3205 Z= 0.0347 Tot= 0.3224 N-N= 4.342642880397D+02 E-N=-7.836740011515D+02 KE=-3.980319496018D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.188427 -0.994094 2 O -1.185652 -0.981366 3 O -1.152061 -1.102596 4 O -1.125029 -0.926816 5 O -1.123278 -0.936866 6 O -0.979363 -0.921241 7 O -0.970184 -0.915747 8 O -0.889973 -0.875479 9 O -0.886646 -0.872411 10 O -0.780576 -0.711707 11 O -0.772005 -0.713808 12 O -0.698278 -0.653535 13 O -0.668611 -0.576141 14 O -0.656083 -0.592341 15 O -0.629815 -0.517944 16 O -0.618254 -0.489243 17 O -0.607227 -0.499992 18 O -0.600990 -0.541794 19 O -0.585716 -0.532360 20 O -0.547815 -0.498853 21 O -0.544782 -0.496379 22 O -0.528835 -0.460550 23 O -0.517949 -0.448216 24 O -0.512567 -0.467358 25 O -0.497829 -0.441142 26 O -0.480425 -0.393949 27 O -0.471347 -0.399457 28 O -0.457590 -0.426678 29 O -0.422032 -0.297180 30 O -0.420147 -0.290390 31 O -0.417131 -0.294058 32 O -0.406277 -0.265497 33 O -0.388617 -0.366411 34 V 0.009405 -0.269661 35 V 0.010628 -0.244605 36 V 0.022712 -0.211968 37 V 0.038352 -0.209969 38 V 0.043408 -0.201946 39 V 0.082260 -0.229047 40 V 0.093225 -0.216582 41 V 0.102483 -0.197083 42 V 0.110597 -0.175194 43 V 0.121060 -0.159841 44 V 0.125732 -0.115108 45 V 0.132074 -0.165788 46 V 0.162795 -0.103932 47 V 0.168470 -0.069632 48 V 0.178603 -0.241235 49 V 0.182699 -0.272860 50 V 0.187994 -0.233521 51 V 0.188772 -0.252103 52 V 0.189150 -0.253824 53 V 0.191413 -0.236093 54 V 0.191878 -0.237368 55 V 0.204607 -0.272125 56 V 0.205733 -0.272847 57 V 0.207554 -0.245945 58 V 0.210286 -0.230720 Total kinetic energy from orbitals=-3.980319496018D+01 Exact polarizability: 74.728 3.550 75.607 11.990 11.101 75.320 Approx polarizability: 50.581 4.271 53.074 12.743 12.317 64.686 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 --- -1.0787 -0.6897 -0.2675 0.0601 0.2551 0.7596 Low frequencies --- 26.8540 31.3195 34.7345 Diagonal vibrational polarizability: 119.5467088 37.8670350 29.5898338 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 -- 26.8540 31.3195 34.7345 Red. masses -- 1.2832 1.4201 2.4173 Frc consts -- 0.0005 0.0008 0.0017 IR Inten -- 0.6707 0.2311 1.8018 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.02 0.00 0.00 0.01 0.01 -0.02 0.05 2 6 0.00 0.00 0.01 0.00 0.01 0.00 -0.01 -0.01 0.03 3 6 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 4 6 0.00 -0.01 0.02 0.00 0.00 0.01 0.01 -0.01 0.02 5 1 0.00 -0.02 0.03 0.00 0.00 0.01 0.01 -0.04 0.08 6 1 -0.01 0.01 0.02 0.00 0.02 0.00 -0.03 0.00 0.04 7 1 -0.01 0.01 0.01 0.00 0.02 0.00 -0.03 0.02 -0.01 8 1 0.00 -0.01 0.02 0.00 0.00 0.01 0.02 -0.01 0.01 9 6 0.01 -0.01 0.00 0.00 0.01 -0.01 0.03 -0.02 0.02 10 8 0.08 -0.03 -0.01 -0.03 0.02 -0.01 0.18 -0.07 0.00 11 8 -0.07 0.02 0.01 0.03 -0.01 -0.01 -0.14 0.04 0.04 12 6 -0.06 0.01 0.00 0.07 -0.03 -0.04 -0.15 0.04 0.05 13 1 0.10 0.03 0.14 0.48 0.03 0.30 -0.05 0.04 0.15 14 1 -0.26 0.08 0.05 -0.41 0.14 0.09 -0.29 0.09 0.08 15 1 -0.02 -0.08 -0.19 0.17 -0.28 -0.51 -0.12 0.00 -0.09 16 6 0.01 0.00 -0.01 0.01 0.01 0.00 0.02 0.01 -0.03 17 8 0.02 0.01 -0.01 0.06 0.05 -0.03 0.04 0.00 -0.04 18 8 -0.02 0.00 0.00 -0.06 -0.03 0.03 0.01 0.02 -0.05 19 6 0.01 0.01 -0.03 -0.08 -0.04 0.05 0.01 0.01 -0.06 20 1 0.07 -0.08 -0.55 -0.08 -0.03 0.18 -0.04 0.11 0.41 21 1 0.36 0.32 0.21 -0.17 -0.11 -0.01 -0.29 -0.30 -0.29 22 1 -0.37 -0.21 0.23 0.02 0.02 -0.02 0.37 0.24 -0.32 4 5 6 A A A Frequencies -- 37.9630 67.7943 95.6857 Red. masses -- 2.9425 5.0624 3.6705 Frc consts -- 0.0025 0.0137 0.0198 IR Inten -- 2.1699 0.1280 0.4600 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 -0.04 -0.03 0.03 -0.03 0.11 0.05 0.15 2 6 0.00 -0.01 -0.01 0.00 0.04 -0.03 -0.08 0.03 0.10 3 6 0.01 -0.03 -0.01 0.00 0.05 0.01 -0.02 -0.01 -0.14 4 6 0.02 0.00 -0.04 -0.03 0.03 0.00 0.16 0.10 -0.13 5 1 0.02 0.06 -0.06 -0.04 0.03 -0.06 0.16 0.05 0.34 6 1 0.01 -0.03 -0.02 0.01 0.02 -0.03 -0.24 0.08 0.15 7 1 0.02 -0.06 -0.02 0.03 0.05 0.04 -0.08 -0.15 -0.24 8 1 0.03 0.01 -0.05 -0.06 0.03 0.02 0.28 0.16 -0.29 9 6 -0.04 0.01 0.02 0.09 0.02 -0.01 -0.04 0.01 0.05 10 8 -0.10 0.01 0.05 0.24 -0.07 0.00 0.06 0.02 -0.01 11 8 0.00 0.02 0.02 0.04 0.09 0.01 -0.09 -0.06 0.04 12 6 0.00 0.03 0.05 0.25 0.05 0.06 0.04 -0.14 -0.09 13 1 0.36 0.05 0.38 0.28 0.11 0.02 0.07 -0.04 -0.20 14 1 -0.43 0.22 0.16 0.35 0.10 0.04 0.09 -0.24 -0.10 15 1 0.09 -0.17 -0.38 0.25 -0.08 0.17 0.04 -0.21 -0.06 16 6 -0.03 -0.05 0.02 -0.08 -0.02 0.02 -0.04 0.01 -0.07 17 8 -0.17 -0.14 0.09 -0.18 -0.15 0.08 -0.14 0.03 -0.01 18 8 0.13 0.05 -0.07 -0.06 0.05 -0.06 0.05 -0.01 -0.02 19 6 0.15 0.06 -0.08 -0.24 -0.10 -0.07 0.00 0.00 0.13 20 1 0.13 0.10 -0.04 -0.18 -0.26 -0.06 0.01 -0.03 0.14 21 1 0.14 0.02 -0.11 -0.31 -0.06 -0.07 -0.06 0.10 0.15 22 1 0.20 0.09 -0.11 -0.36 -0.07 -0.08 0.02 -0.07 0.19 7 8 9 A A A Frequencies -- 124.7249 155.9359 182.0544 Red. masses -- 3.8523 3.9514 4.8129 Frc consts -- 0.0353 0.0566 0.0940 IR Inten -- 6.8756 4.9250 1.9926 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 0.01 -0.01 -0.13 0.16 0.04 -0.03 0.11 2 6 0.06 -0.05 0.02 -0.05 0.03 -0.03 -0.02 0.03 0.02 3 6 0.04 0.07 -0.02 -0.04 0.00 -0.05 -0.01 0.02 -0.06 4 6 -0.01 0.05 -0.04 0.00 -0.16 0.14 0.05 0.04 -0.04 5 1 0.00 -0.13 0.04 0.00 -0.22 0.28 0.06 -0.09 0.24 6 1 0.03 -0.08 0.02 -0.13 0.15 0.02 -0.12 0.09 0.06 7 1 0.00 0.07 -0.04 -0.08 0.11 -0.01 0.01 -0.04 -0.07 8 1 -0.05 0.12 -0.09 0.03 -0.27 0.24 0.09 0.08 -0.10 9 6 0.08 -0.06 0.03 -0.02 0.01 -0.10 0.10 -0.02 -0.04 10 8 -0.03 -0.01 0.04 -0.03 0.00 -0.07 0.09 0.00 -0.04 11 8 0.17 -0.13 0.02 0.04 0.08 -0.09 0.27 -0.05 -0.06 12 6 -0.20 -0.03 0.00 0.03 0.15 0.09 -0.10 0.09 0.04 13 1 -0.27 -0.17 0.11 0.02 0.07 0.20 -0.20 -0.11 0.20 14 1 -0.37 -0.05 0.04 0.04 0.30 0.09 -0.24 0.14 0.08 15 1 -0.20 0.20 -0.16 0.03 0.14 0.12 -0.12 0.33 -0.08 16 6 0.05 0.09 -0.01 0.00 -0.01 -0.12 -0.12 -0.04 0.00 17 8 -0.04 0.02 0.03 -0.06 0.01 -0.08 -0.12 -0.01 0.00 18 8 0.11 0.16 -0.08 0.13 -0.01 -0.08 -0.24 -0.13 0.09 19 6 -0.19 -0.05 0.00 0.00 -0.02 0.18 0.08 0.09 -0.04 20 1 -0.09 -0.32 0.01 0.03 -0.10 0.22 -0.02 0.37 -0.08 21 1 -0.32 0.08 0.01 -0.12 0.17 0.22 0.25 -0.05 -0.05 22 1 -0.36 -0.06 0.04 0.02 -0.15 0.30 0.24 0.11 -0.08 10 11 12 A A A Frequencies -- 226.7352 280.0055 289.6329 Red. masses -- 4.1401 4.7224 4.5022 Frc consts -- 0.1254 0.2181 0.2225 IR Inten -- 4.0244 15.4816 9.8372 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.13 -0.11 0.05 -0.11 0.02 0.06 -0.20 0.04 2 6 -0.04 0.07 -0.02 0.04 0.01 -0.11 0.19 -0.07 -0.05 3 6 -0.05 0.02 0.04 0.04 0.00 -0.10 0.13 0.15 -0.03 4 6 -0.08 -0.03 0.09 0.05 -0.16 0.07 0.00 0.06 -0.03 5 1 -0.10 0.26 -0.28 0.06 -0.17 0.08 0.02 -0.46 0.15 6 1 0.00 -0.05 -0.06 0.00 0.01 -0.09 0.19 -0.06 -0.04 7 1 -0.05 0.13 0.09 0.05 0.06 -0.04 0.14 0.20 0.01 8 1 -0.09 -0.15 0.22 0.07 -0.31 0.22 -0.12 0.17 -0.06 9 6 0.05 0.08 0.11 0.04 0.05 0.03 0.07 -0.03 0.00 10 8 0.10 0.02 0.14 -0.03 -0.09 0.20 -0.10 -0.02 0.07 11 8 0.11 0.00 0.10 0.01 0.13 0.06 -0.12 0.05 0.03 12 6 -0.06 -0.04 -0.14 -0.01 0.03 -0.22 0.02 -0.01 -0.05 13 1 -0.09 0.00 -0.22 0.00 0.15 -0.38 0.06 0.08 -0.13 14 1 -0.16 -0.25 -0.12 -0.05 -0.22 -0.21 0.07 -0.08 -0.06 15 1 -0.06 0.09 -0.27 0.00 0.07 -0.30 0.03 -0.10 -0.01 16 6 -0.04 -0.05 -0.12 0.00 0.02 -0.01 0.02 0.07 -0.05 17 8 0.00 -0.12 -0.13 -0.15 0.20 0.06 0.00 -0.18 -0.03 18 8 0.01 -0.07 -0.10 -0.01 -0.02 0.07 -0.15 0.02 -0.05 19 6 0.05 0.03 0.15 0.00 -0.07 -0.11 -0.03 0.18 0.10 20 1 0.02 0.11 0.19 0.01 -0.10 -0.15 -0.09 0.33 0.13 21 1 -0.02 0.19 0.20 0.06 -0.20 -0.15 -0.02 0.26 0.14 22 1 0.16 -0.11 0.27 -0.07 0.04 -0.21 0.13 0.06 0.19 13 14 15 A A A Frequencies -- 343.8365 384.4421 456.9451 Red. masses -- 4.8995 4.1012 6.1352 Frc consts -- 0.3413 0.3571 0.7548 IR Inten -- 16.5736 3.8458 12.6239 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.02 -0.13 0.15 0.15 -0.06 0.04 0.15 0.02 2 6 0.13 -0.02 -0.04 -0.04 0.00 -0.02 0.10 0.03 0.11 3 6 0.07 0.07 -0.06 0.00 -0.06 -0.01 0.05 0.21 0.16 4 6 0.04 -0.12 0.12 0.19 -0.12 0.11 -0.02 0.25 0.14 5 1 0.03 0.09 -0.30 0.19 0.43 -0.19 -0.01 0.19 -0.15 6 1 0.14 -0.19 -0.09 -0.03 0.00 -0.02 0.18 0.09 0.09 7 1 0.04 0.24 0.02 -0.03 -0.07 -0.04 0.01 0.39 0.23 8 1 0.01 -0.32 0.36 0.31 -0.35 0.28 -0.12 0.36 0.10 9 6 0.07 -0.01 0.09 -0.07 -0.05 -0.07 0.01 -0.07 -0.13 10 8 0.02 0.21 -0.10 -0.03 -0.19 0.03 -0.09 -0.24 0.08 11 8 -0.08 -0.14 0.07 0.01 -0.05 -0.08 -0.05 -0.05 -0.13 12 6 -0.01 -0.13 0.19 -0.01 -0.02 0.02 0.00 -0.02 0.01 13 1 0.01 -0.16 0.25 -0.02 -0.07 0.07 -0.01 -0.07 0.07 14 1 0.05 0.01 0.18 0.00 0.07 0.01 0.05 0.13 0.00 15 1 -0.01 -0.20 0.27 -0.01 -0.02 0.04 0.00 -0.06 0.08 16 6 0.01 0.03 -0.11 -0.01 0.04 0.05 0.02 0.00 -0.13 17 8 -0.18 0.13 -0.02 0.03 -0.01 0.03 -0.13 0.08 -0.07 18 8 -0.06 -0.05 -0.02 -0.10 0.12 -0.04 0.04 -0.13 -0.02 19 6 0.00 0.00 -0.02 -0.10 0.18 0.04 0.09 -0.14 -0.02 20 1 -0.02 0.06 -0.03 -0.11 0.22 0.06 0.08 -0.13 -0.03 21 1 0.02 -0.02 -0.02 -0.12 0.25 0.06 0.09 -0.17 -0.03 22 1 0.04 0.00 -0.02 -0.03 0.11 0.10 0.08 -0.11 -0.04 16 17 18 A A A Frequencies -- 554.9356 609.2205 658.6890 Red. masses -- 5.6733 4.5944 7.0681 Frc consts -- 1.0294 1.0047 1.8068 IR Inten -- 15.2562 5.1019 2.8306 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.05 0.00 -0.02 0.04 -0.01 -0.02 0.10 0.03 2 6 -0.13 0.13 -0.09 -0.02 -0.19 0.23 -0.03 0.00 0.02 3 6 0.02 0.18 -0.22 -0.01 -0.04 0.01 -0.13 0.02 -0.10 4 6 -0.03 -0.05 -0.01 -0.01 -0.04 0.02 0.02 -0.01 0.02 5 1 -0.03 0.05 0.13 -0.03 0.36 -0.32 0.00 0.31 -0.11 6 1 -0.27 0.12 -0.04 -0.06 -0.25 0.21 -0.41 -0.02 0.11 7 1 -0.16 0.26 -0.25 -0.37 0.02 -0.17 -0.07 -0.07 -0.10 8 1 -0.02 -0.27 0.22 0.02 -0.03 -0.01 0.16 -0.21 0.13 9 6 -0.07 0.07 -0.01 0.01 -0.18 0.04 0.56 -0.20 -0.08 10 8 0.01 -0.04 0.06 -0.04 0.01 -0.14 -0.15 0.05 0.02 11 8 -0.01 -0.08 -0.04 0.04 0.12 0.07 -0.11 0.04 0.01 12 6 -0.02 -0.07 0.05 0.03 0.13 -0.09 0.00 0.01 -0.01 13 1 -0.03 -0.12 0.12 0.04 0.21 -0.21 0.01 0.04 -0.03 14 1 0.02 0.07 0.04 -0.05 -0.14 -0.08 0.04 -0.01 -0.02 15 1 -0.02 -0.07 0.09 0.03 0.17 -0.19 0.00 -0.03 0.01 16 6 0.20 0.26 -0.08 0.23 0.14 -0.12 -0.22 0.00 0.07 17 8 0.04 -0.22 0.04 -0.07 -0.03 0.05 0.06 -0.06 -0.09 18 8 0.01 -0.01 0.22 -0.06 -0.04 0.02 0.07 0.06 0.10 19 6 0.06 -0.08 0.00 -0.01 0.01 0.00 0.02 -0.03 0.01 20 1 0.08 -0.14 -0.07 -0.02 0.04 0.00 0.05 -0.12 -0.03 21 1 0.15 -0.26 -0.05 0.01 0.00 0.00 0.06 -0.12 -0.03 22 1 -0.11 0.12 -0.17 0.03 0.00 0.00 -0.13 0.10 -0.10 19 20 21 A A A Frequencies -- 698.7939 815.4165 837.2622 Red. masses -- 5.8316 4.2626 2.4968 Frc consts -- 1.6778 1.6699 1.0312 IR Inten -- 40.5825 12.9425 42.4359 Atom AN X Y Z X Y Z X Y Z 1 6 -0.18 0.07 0.08 -0.15 0.03 0.07 0.04 -0.07 0.02 2 6 -0.01 0.14 0.05 0.17 -0.02 0.27 0.07 -0.05 0.03 3 6 0.08 -0.15 0.02 0.18 0.08 -0.16 -0.09 -0.12 0.05 4 6 -0.08 -0.12 -0.12 -0.06 -0.12 -0.12 0.02 -0.05 0.06 5 1 -0.14 0.18 0.09 -0.17 0.34 -0.29 -0.03 0.15 -0.40 6 1 -0.04 0.32 0.09 0.21 0.02 0.24 0.16 -0.03 -0.01 7 1 0.06 -0.18 -0.01 0.27 -0.08 -0.16 -0.22 -0.03 -0.02 8 1 0.01 -0.03 -0.27 -0.01 -0.44 0.20 0.08 0.40 -0.48 9 6 0.24 0.08 -0.08 -0.10 0.04 0.02 0.01 0.10 0.02 10 8 -0.03 0.02 0.14 0.02 -0.02 0.03 0.04 0.05 0.10 11 8 -0.07 -0.06 -0.11 0.00 -0.02 -0.07 -0.02 -0.04 -0.11 12 6 -0.01 -0.04 0.01 0.01 0.05 -0.03 0.00 0.02 -0.04 13 1 -0.02 -0.12 0.13 0.01 0.00 0.02 -0.01 -0.08 0.09 14 1 0.08 0.24 0.00 0.04 0.15 -0.03 0.09 0.31 -0.04 15 1 -0.01 -0.10 0.13 0.01 0.01 0.01 -0.01 -0.04 0.08 16 6 0.29 -0.03 -0.03 -0.16 -0.07 0.05 -0.01 0.06 -0.08 17 8 -0.03 0.07 0.16 0.02 0.00 -0.06 -0.04 -0.03 -0.08 18 8 -0.09 -0.07 -0.15 0.03 0.03 0.03 0.01 0.04 0.10 19 6 -0.04 0.04 -0.01 -0.01 0.02 0.00 -0.02 0.04 0.01 20 1 -0.08 0.18 0.06 0.01 -0.01 -0.02 0.02 -0.06 -0.04 21 1 -0.11 0.21 0.04 0.03 -0.04 -0.01 0.04 -0.09 -0.02 22 1 0.21 -0.17 0.17 -0.08 0.08 -0.05 -0.18 0.19 -0.12 22 23 24 A A A Frequencies -- 871.7757 893.6054 939.5849 Red. masses -- 1.4344 1.8410 2.2816 Frc consts -- 0.6423 0.8661 1.1867 IR Inten -- 43.4638 10.0423 29.6270 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 0.05 -0.07 0.14 -0.02 -0.02 -0.05 0.13 2 6 -0.05 0.04 -0.05 0.06 0.04 0.00 0.08 0.05 -0.07 3 6 0.07 0.06 -0.02 0.03 -0.04 0.03 -0.05 -0.10 0.06 4 6 0.01 -0.08 0.02 0.00 -0.12 0.00 -0.02 0.10 -0.09 5 1 0.01 0.47 -0.39 0.02 -0.24 0.59 -0.08 0.28 -0.38 6 1 -0.21 0.19 0.05 0.36 -0.01 -0.08 0.29 0.30 -0.07 7 1 0.18 0.25 0.16 0.14 0.14 0.18 0.03 -0.19 0.02 8 1 -0.06 0.40 -0.44 0.17 0.15 -0.41 0.17 -0.39 0.31 9 6 -0.01 -0.02 -0.02 0.00 -0.04 -0.03 -0.01 0.02 -0.08 10 8 -0.01 -0.02 -0.04 -0.02 -0.03 -0.04 -0.01 -0.03 -0.04 11 8 0.01 0.02 0.05 0.01 0.02 0.05 0.03 0.04 0.07 12 6 0.00 -0.03 0.03 0.00 -0.02 0.03 -0.01 -0.08 0.07 13 1 0.00 0.03 -0.04 0.00 0.04 -0.05 0.00 0.04 -0.06 14 1 -0.05 -0.16 0.03 -0.05 -0.18 0.03 -0.10 -0.32 0.07 15 1 0.00 0.01 -0.03 0.00 0.01 -0.04 0.00 -0.01 -0.04 16 6 -0.02 -0.02 0.02 0.00 0.01 -0.05 0.04 0.02 -0.06 17 8 0.01 0.01 0.01 -0.03 -0.01 -0.05 -0.03 -0.01 -0.04 18 8 0.00 0.00 -0.01 0.01 0.02 0.06 0.01 0.00 0.04 19 6 0.00 0.00 0.00 -0.02 0.04 0.01 -0.02 0.04 0.01 20 1 0.00 0.01 0.00 0.01 -0.04 -0.03 0.01 -0.04 -0.02 21 1 0.00 0.01 0.00 0.02 -0.06 -0.02 0.01 -0.05 -0.02 22 1 0.02 -0.02 0.01 -0.14 0.15 -0.09 -0.13 0.13 -0.07 25 26 27 A A A Frequencies -- 983.1811 1000.8207 1039.4384 Red. masses -- 2.3912 1.6155 1.1925 Frc consts -- 1.3619 0.9534 0.7591 IR Inten -- 19.2490 26.1133 0.8373 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.07 -0.04 -0.03 0.00 0.09 0.01 -0.03 -0.01 2 6 -0.15 -0.01 0.01 0.01 -0.05 -0.07 -0.04 0.01 0.00 3 6 0.10 0.01 0.15 -0.07 0.04 0.03 0.03 0.03 0.04 4 6 0.04 0.00 -0.14 0.01 -0.01 -0.07 0.02 -0.04 0.00 5 1 0.19 0.25 0.23 0.08 0.37 0.11 0.19 0.37 0.25 6 1 -0.18 -0.05 0.02 0.37 -0.35 -0.22 0.43 -0.07 -0.14 7 1 0.28 0.26 0.38 0.03 0.36 0.24 -0.17 -0.40 -0.32 8 1 -0.22 -0.20 0.28 0.37 -0.22 -0.11 -0.44 0.18 0.10 9 6 0.03 -0.03 0.05 -0.01 -0.02 0.05 0.02 0.01 -0.02 10 8 0.00 0.02 0.01 0.01 0.01 0.01 0.00 0.00 0.00 11 8 -0.02 -0.03 -0.02 -0.01 -0.02 -0.01 0.00 0.02 0.00 12 6 0.01 0.04 -0.05 0.00 0.03 -0.04 0.00 -0.03 0.02 13 1 -0.01 -0.04 0.05 0.00 -0.02 0.04 -0.02 -0.01 -0.01 14 1 0.05 0.19 -0.04 0.05 0.16 -0.03 -0.03 -0.06 0.02 15 1 0.00 0.01 0.03 0.00 -0.01 0.03 0.00 0.03 -0.02 16 6 0.04 -0.07 -0.07 -0.03 0.06 0.03 -0.03 0.04 0.01 17 8 -0.04 0.01 -0.05 0.01 0.00 0.02 -0.01 0.00 -0.02 18 8 0.03 0.00 0.05 -0.03 0.02 -0.04 -0.01 0.01 -0.01 19 6 -0.04 0.09 0.03 0.05 -0.08 -0.01 0.02 -0.03 0.00 20 1 0.03 -0.07 -0.05 0.00 0.02 0.03 0.00 0.01 0.00 21 1 0.04 -0.11 -0.03 -0.02 0.05 0.02 0.01 -0.01 0.01 22 1 -0.26 0.28 -0.15 0.16 -0.18 0.09 0.04 -0.04 0.02 28 29 30 A A A Frequencies -- 1067.6583 1068.9364 1070.8992 Red. masses -- 1.4768 1.2870 2.2171 Frc consts -- 0.9918 0.8664 1.4980 IR Inten -- 2.0898 8.5921 9.3916 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.04 0.00 -0.01 -0.02 -0.02 0.04 0.08 2 6 0.03 0.00 -0.05 -0.01 0.00 0.01 0.05 0.00 -0.08 3 6 -0.01 -0.02 -0.06 0.00 0.00 0.03 -0.02 -0.03 -0.12 4 6 -0.02 0.03 0.03 0.01 -0.01 -0.02 -0.04 0.06 0.07 5 1 0.06 0.19 0.11 -0.01 -0.05 -0.02 0.05 0.27 0.12 6 1 0.02 -0.12 -0.06 -0.02 0.06 0.03 0.09 -0.30 -0.15 7 1 0.03 -0.04 -0.04 -0.03 0.02 0.01 0.04 -0.01 -0.05 8 1 -0.17 0.10 0.06 0.04 -0.04 -0.01 -0.21 0.16 0.08 9 6 0.00 -0.02 0.02 0.01 0.01 -0.01 -0.02 -0.04 0.05 10 8 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 11 8 0.05 -0.03 0.01 0.02 0.00 0.00 -0.04 -0.02 0.02 12 6 -0.11 0.06 -0.01 -0.04 0.00 0.01 0.09 0.01 -0.05 13 1 0.31 0.42 -0.14 0.10 0.14 -0.06 -0.21 -0.34 0.17 14 1 0.26 0.09 -0.09 0.06 -0.03 -0.01 -0.11 0.15 0.01 15 1 -0.01 -0.63 0.21 0.00 -0.19 0.05 0.00 0.42 -0.08 16 6 0.02 -0.03 0.00 0.00 0.01 -0.01 0.04 -0.08 0.00 17 8 0.01 0.00 0.01 0.00 0.00 -0.01 0.02 0.00 0.03 18 8 0.02 -0.04 0.01 0.03 0.05 -0.02 0.08 -0.07 0.01 19 6 -0.03 0.06 -0.02 -0.08 -0.08 0.05 -0.13 0.09 0.00 20 1 0.03 -0.08 0.02 -0.27 0.58 -0.24 -0.15 0.26 -0.13 21 1 -0.07 0.04 -0.03 0.49 -0.31 0.09 0.21 -0.15 0.01 22 1 -0.07 0.04 -0.01 0.26 0.02 -0.08 0.01 0.12 -0.08 31 32 33 A A A Frequencies -- 1098.0104 1104.4464 1117.4581 Red. masses -- 1.6422 2.9515 1.9699 Frc consts -- 1.1665 2.1212 1.4493 IR Inten -- 21.5407 14.6186 57.7949 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.02 0.00 -0.03 -0.01 -0.01 0.01 0.00 2 6 -0.11 0.07 -0.02 -0.09 -0.04 0.06 0.01 -0.01 0.00 3 6 0.07 0.08 0.04 0.00 0.09 -0.01 0.02 0.01 0.02 4 6 0.01 0.00 0.03 0.01 0.00 0.00 0.00 -0.01 0.00 5 1 -0.22 -0.29 -0.35 -0.03 -0.06 -0.08 -0.02 -0.03 0.00 6 1 0.34 -0.10 -0.16 0.23 -0.50 -0.14 -0.05 0.09 0.04 7 1 -0.03 -0.38 -0.25 -0.34 0.29 -0.08 0.04 -0.10 -0.03 8 1 0.42 -0.08 -0.19 0.31 -0.10 -0.12 0.04 -0.01 -0.02 9 6 0.02 -0.04 0.01 0.02 0.04 -0.01 -0.01 -0.03 0.02 10 8 -0.01 -0.01 -0.02 0.01 0.03 0.03 -0.01 -0.01 -0.03 11 8 -0.01 -0.06 0.06 0.03 0.14 -0.14 0.06 0.16 0.05 12 6 0.01 0.08 -0.05 -0.05 -0.16 0.12 -0.06 -0.17 -0.09 13 1 0.01 -0.02 0.05 0.04 0.14 -0.17 -0.01 -0.38 0.33 14 1 0.05 0.14 -0.04 -0.05 -0.29 0.06 0.18 0.67 -0.11 15 1 0.01 -0.03 0.06 -0.01 -0.04 -0.11 -0.08 -0.18 0.32 16 6 0.00 -0.02 0.00 0.00 -0.07 0.03 -0.01 0.01 0.00 17 8 0.00 0.01 0.00 0.02 0.01 0.04 0.00 0.00 -0.01 18 8 0.01 -0.02 -0.02 0.06 -0.10 -0.01 0.00 0.00 0.00 19 6 0.00 0.03 0.03 -0.07 0.11 -0.01 0.00 -0.01 0.00 20 1 0.03 -0.07 -0.05 0.00 -0.06 -0.03 0.00 0.00 0.01 21 1 0.06 -0.12 -0.02 0.00 -0.04 -0.04 0.00 0.01 0.00 22 1 -0.13 0.14 -0.08 -0.10 0.11 -0.04 0.01 -0.01 0.01 34 35 36 A A A Frequencies -- 1119.3025 1150.6977 1163.0471 Red. masses -- 1.9679 1.6604 1.5929 Frc consts -- 1.4526 1.2954 1.2695 IR Inten -- 48.0993 89.1251 37.8570 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.02 -0.01 0.03 0.06 0.03 0.02 0.03 2 6 -0.05 0.03 0.03 -0.03 0.03 -0.03 -0.08 0.05 0.07 3 6 0.03 0.00 0.03 0.04 -0.04 -0.01 -0.01 -0.07 -0.10 4 6 0.01 0.00 -0.01 -0.01 0.02 0.04 0.05 0.01 -0.02 5 1 -0.04 -0.10 -0.09 -0.11 -0.10 -0.15 -0.15 -0.30 -0.29 6 1 0.17 0.09 -0.02 -0.15 -0.49 -0.09 0.51 -0.09 -0.13 7 1 0.05 0.00 0.04 0.61 -0.42 0.12 -0.07 0.46 0.17 8 1 0.05 -0.03 0.00 -0.05 0.07 0.02 -0.40 0.13 0.18 9 6 0.01 -0.01 -0.01 -0.01 -0.05 0.09 0.03 0.00 -0.03 10 8 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.01 -0.01 11 8 0.00 -0.02 0.02 0.00 0.05 -0.09 0.00 0.00 0.03 12 6 0.00 0.02 -0.01 -0.01 -0.04 0.04 -0.01 0.00 -0.01 13 1 0.00 -0.01 0.02 0.00 0.09 -0.12 0.01 -0.03 0.05 14 1 0.01 0.02 -0.01 0.00 -0.08 0.02 0.01 0.05 -0.01 15 1 0.00 0.00 0.02 0.00 0.03 -0.12 -0.01 -0.04 0.06 16 6 -0.02 0.04 -0.01 0.03 0.01 -0.04 0.02 -0.07 -0.01 17 8 -0.02 -0.01 -0.04 -0.02 0.00 -0.04 0.01 0.00 0.01 18 8 0.09 -0.05 0.12 -0.03 0.07 0.03 -0.03 0.06 0.01 19 6 -0.10 0.03 -0.16 0.03 -0.06 -0.01 0.03 -0.03 0.01 20 1 -0.17 0.27 0.16 -0.02 0.07 0.05 0.00 0.02 0.03 21 1 -0.20 0.46 0.04 -0.03 0.09 0.04 -0.02 0.04 0.02 22 1 0.42 -0.47 0.29 0.06 -0.06 0.03 -0.03 0.02 -0.01 37 38 39 A A A Frequencies -- 1189.5637 1205.1414 1236.8339 Red. masses -- 2.6683 2.3538 1.0588 Frc consts -- 2.2247 2.0141 0.9543 IR Inten -- 164.4306 18.4870 44.5315 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.01 -0.02 0.14 0.14 0.00 0.00 0.00 2 6 -0.03 0.02 0.06 0.07 -0.04 -0.11 0.00 0.00 0.00 3 6 -0.07 -0.05 -0.02 -0.01 0.07 0.12 0.00 0.00 0.00 4 6 0.05 -0.04 -0.02 0.11 -0.12 -0.12 0.00 0.00 0.00 5 1 -0.06 -0.17 -0.15 -0.27 -0.35 -0.30 0.00 0.00 0.00 6 1 0.20 0.11 0.01 -0.34 -0.17 0.00 0.00 0.02 0.00 7 1 0.59 -0.05 0.32 -0.39 0.02 -0.16 -0.03 0.01 -0.01 8 1 -0.26 0.07 0.09 -0.49 0.11 0.12 0.00 0.00 0.00 9 6 0.00 -0.02 0.01 -0.02 0.00 0.02 0.00 -0.01 0.01 10 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.05 0.02 0.01 13 1 0.02 0.01 0.00 -0.02 0.01 -0.03 0.14 -0.13 0.35 14 1 0.03 -0.01 -0.01 0.00 0.01 0.00 0.55 -0.21 -0.14 15 1 0.00 0.03 -0.03 0.01 0.01 -0.04 0.01 0.12 -0.35 16 6 -0.07 0.26 0.08 -0.02 0.01 0.01 0.00 -0.01 0.00 17 8 0.01 -0.01 0.02 0.00 0.00 -0.01 0.00 0.00 0.00 18 8 0.04 -0.15 -0.10 0.02 -0.02 0.00 0.00 0.00 0.00 19 6 -0.04 0.07 0.03 -0.01 0.01 -0.01 -0.03 -0.02 0.01 20 1 0.08 -0.22 -0.21 0.00 0.00 0.00 0.07 -0.20 -0.11 21 1 0.09 -0.30 -0.10 0.00 0.01 -0.01 0.06 0.28 0.14 22 1 0.06 0.04 -0.02 0.02 -0.03 0.02 0.29 0.20 -0.23 40 41 42 A A A Frequencies -- 1237.8087 1243.8998 1247.2050 Red. masses -- 1.0570 1.0942 1.0799 Frc consts -- 0.9542 0.9976 0.9897 IR Inten -- 12.0118 9.8992 27.7880 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 0.00 3 6 0.00 0.00 0.00 -0.01 0.01 0.00 -0.02 0.01 0.00 4 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 6 1 0.00 0.00 0.00 -0.07 -0.16 -0.01 0.03 0.06 0.01 7 1 0.01 0.00 0.00 0.08 -0.04 0.02 0.06 -0.02 0.02 8 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.03 -0.04 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 12 6 -0.04 0.01 0.01 -0.02 -0.01 -0.06 0.00 0.00 0.01 13 1 0.09 -0.10 0.25 0.51 0.12 0.34 -0.05 0.00 -0.05 14 1 0.39 -0.15 -0.10 -0.15 -0.32 0.00 -0.02 0.04 0.01 15 1 0.01 0.07 -0.26 -0.13 0.35 0.53 0.01 -0.03 -0.03 16 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.02 0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.02 19 6 0.04 0.02 -0.02 0.00 0.00 -0.01 -0.02 -0.03 -0.06 20 1 -0.09 0.28 0.21 -0.01 0.01 0.06 -0.03 -0.02 0.68 21 1 -0.03 -0.36 -0.18 0.05 0.02 0.02 0.53 0.23 0.25 22 1 -0.44 -0.27 0.32 -0.03 0.01 -0.01 -0.27 0.15 -0.14 43 44 45 A A A Frequencies -- 1269.7823 1281.0518 1319.5918 Red. masses -- 2.5816 1.8365 5.0005 Frc consts -- 2.4525 1.7757 5.1303 IR Inten -- 166.1282 23.7123 42.7688 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.01 0.00 0.07 0.03 -0.01 0.12 0.10 2 6 0.04 0.16 -0.04 -0.06 -0.18 -0.06 -0.14 -0.26 -0.12 3 6 0.09 -0.10 0.01 -0.05 0.09 -0.03 0.35 -0.20 -0.02 4 6 -0.02 0.03 0.00 0.01 -0.01 0.01 -0.11 0.10 0.08 5 1 0.01 0.01 0.01 -0.04 -0.05 -0.02 -0.09 -0.03 0.02 6 1 0.08 0.36 0.03 0.36 0.76 0.05 -0.05 0.05 -0.05 7 1 -0.50 0.27 -0.14 0.25 -0.15 0.03 -0.21 0.27 -0.06 8 1 0.03 -0.02 0.00 -0.02 0.02 0.02 0.08 0.01 0.06 9 6 -0.02 -0.17 0.21 0.00 -0.04 0.06 0.02 0.07 -0.08 10 8 0.00 -0.01 -0.01 0.02 0.04 0.03 0.02 0.04 0.03 11 8 -0.01 0.01 -0.09 -0.01 0.00 -0.05 0.00 0.01 0.00 12 6 -0.01 -0.03 -0.01 -0.01 -0.03 0.01 0.01 0.02 0.00 13 1 0.32 0.29 -0.10 0.15 0.16 -0.07 -0.11 -0.16 0.12 14 1 -0.03 0.07 0.00 0.01 0.04 0.00 -0.08 -0.20 0.01 15 1 -0.07 0.38 0.08 -0.03 0.20 -0.01 0.02 -0.21 0.09 16 6 -0.05 0.05 0.02 0.04 -0.06 -0.02 -0.09 0.12 0.04 17 8 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 -0.05 18 8 0.00 0.00 -0.02 0.00 0.01 0.02 -0.02 0.02 -0.02 19 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 -0.01 20 1 0.02 -0.05 0.06 -0.02 0.07 -0.06 0.11 -0.32 0.11 21 1 0.06 -0.07 -0.01 -0.10 0.04 -0.01 0.28 -0.22 -0.02 22 1 -0.02 -0.04 0.04 -0.02 0.02 -0.01 0.19 -0.16 0.14 46 47 48 A A A Frequencies -- 1334.2266 1337.3658 1717.6577 Red. masses -- 1.2393 1.3285 7.0304 Frc consts -- 1.2999 1.4000 12.2210 IR Inten -- 51.2305 96.1077 1.3910 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.49 0.14 0.10 2 6 0.01 0.01 0.01 0.01 0.03 0.00 -0.01 0.05 0.03 3 6 -0.04 0.03 0.00 -0.04 0.02 0.00 -0.03 0.04 0.03 4 6 0.01 -0.01 -0.01 0.01 -0.01 -0.01 -0.48 -0.15 -0.12 5 1 0.01 0.01 0.00 0.00 0.00 -0.01 0.40 -0.16 -0.18 6 1 0.00 -0.03 0.00 0.07 0.16 0.02 0.07 -0.05 0.01 7 1 0.04 -0.05 0.00 0.00 -0.03 -0.01 -0.02 -0.08 -0.01 8 1 0.00 0.00 -0.01 -0.01 0.00 0.00 -0.15 -0.33 -0.30 9 6 0.00 0.01 -0.01 -0.01 -0.06 0.07 0.02 0.02 0.03 10 8 0.00 -0.01 -0.01 0.00 0.01 0.01 -0.01 -0.02 -0.02 11 8 0.00 -0.01 0.02 0.01 0.04 -0.06 0.00 0.00 0.00 12 6 -0.01 -0.02 0.01 0.02 0.07 -0.03 0.00 0.00 0.00 13 1 0.07 0.12 -0.09 -0.23 -0.38 0.30 0.00 0.00 0.00 14 1 0.06 0.16 0.00 -0.19 -0.52 0.01 0.00 0.00 0.00 15 1 -0.02 0.15 -0.07 0.05 -0.48 0.23 0.00 0.00 0.00 16 6 0.03 -0.05 -0.02 0.01 -0.03 -0.01 0.00 -0.01 -0.01 17 8 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 18 8 -0.03 0.05 0.02 -0.01 0.02 0.01 0.00 0.00 0.00 19 6 -0.05 0.06 -0.02 -0.01 0.02 0.00 0.00 0.00 0.00 20 1 0.16 -0.51 0.12 0.04 -0.13 0.03 0.00 0.00 0.00 21 1 0.41 -0.37 -0.04 0.11 -0.10 -0.01 0.00 0.00 0.00 22 1 0.37 -0.30 0.27 0.10 -0.08 0.07 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 1810.4871 1822.5927 2674.6660 Red. masses -- 12.6579 12.4728 1.0908 Frc consts -- 24.4457 24.4114 4.5975 IR Inten -- 384.8400 439.5105 96.1531 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 2 6 -0.02 -0.09 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.02 0.00 -0.05 0.05 -0.06 0.00 0.00 0.00 4 6 0.03 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.03 0.01 0.03 0.01 0.00 0.00 0.00 0.00 0.00 6 1 0.02 0.12 -0.03 0.02 0.03 -0.01 0.00 0.00 0.00 7 1 0.03 0.00 0.01 -0.14 0.10 0.07 -0.01 -0.01 0.01 8 1 0.02 0.03 0.03 0.02 -0.02 -0.01 0.00 0.00 0.00 9 6 0.27 0.58 0.49 0.02 0.04 0.05 0.00 0.00 0.00 10 8 -0.17 -0.36 -0.35 -0.01 -0.03 -0.03 0.00 0.00 0.00 11 8 -0.01 -0.02 -0.03 0.00 0.00 -0.01 0.00 0.00 0.00 12 6 0.01 0.02 0.01 0.00 0.00 0.00 -0.06 0.02 0.02 13 1 0.02 -0.03 0.06 0.00 -0.01 0.01 0.26 -0.37 -0.27 14 1 -0.03 -0.12 0.02 0.00 0.00 -0.01 -0.03 0.01 0.00 15 1 0.00 -0.02 0.06 0.00 0.00 0.01 0.49 0.08 0.08 16 6 -0.04 0.01 -0.05 0.40 -0.03 0.70 0.00 0.00 0.00 17 8 0.02 0.00 0.04 -0.25 -0.02 -0.46 0.00 0.00 0.00 18 8 0.00 0.00 0.00 -0.01 -0.01 -0.03 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.01 -0.01 0.02 -0.04 -0.03 0.03 20 1 0.00 0.00 0.00 -0.02 0.05 0.03 0.44 0.15 0.04 21 1 0.00 0.00 0.00 0.00 0.06 0.03 0.12 0.18 -0.45 22 1 0.01 -0.01 0.00 -0.07 0.08 -0.04 -0.02 -0.02 0.01 52 53 54 A A A Frequencies -- 2675.3279 2688.6354 2689.4004 Red. masses -- 1.0909 1.0920 1.0923 Frc consts -- 4.6005 4.6510 4.6546 IR Inten -- 18.0871 9.2723 125.1957 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 -0.01 0.01 -0.01 0.04 0.01 0.00 0.02 7 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.01 -0.02 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.05 0.02 0.02 -0.02 -0.01 -0.04 -0.03 -0.02 -0.06 13 1 0.24 -0.35 -0.26 -0.13 0.15 0.10 -0.20 0.24 0.15 14 1 -0.03 0.01 -0.01 0.10 -0.02 0.42 0.15 -0.03 0.63 15 1 0.45 0.08 0.07 0.26 0.03 0.01 0.38 0.04 0.02 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.05 0.03 -0.04 0.03 0.03 0.06 -0.02 -0.02 -0.04 20 1 -0.46 -0.16 -0.04 -0.37 -0.12 0.01 0.24 0.08 -0.01 21 1 -0.13 -0.20 0.48 0.11 0.15 -0.28 -0.07 -0.10 0.20 22 1 0.03 0.03 0.00 -0.05 -0.45 -0.46 0.03 0.31 0.31 55 56 57 A A A Frequencies -- 2690.8374 2703.2516 2756.3092 Red. masses -- 1.0660 1.0662 1.0218 Frc consts -- 4.5476 4.5907 4.5740 IR Inten -- 50.5621 189.2891 16.6022 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.02 0.01 -0.05 -0.01 0.01 -0.04 0.00 0.00 0.00 3 6 -0.02 -0.02 0.03 0.02 0.02 -0.05 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.02 0.00 0.00 -0.02 0.01 0.01 0.00 0.00 0.00 6 1 0.19 -0.17 0.73 0.16 -0.13 0.59 0.00 0.00 0.00 7 1 0.28 0.26 -0.49 -0.35 -0.33 0.61 0.00 0.00 0.00 8 1 0.01 0.01 0.01 0.01 0.01 0.01 0.00 0.00 0.00 9 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 -0.01 13 1 0.01 -0.02 -0.01 0.01 -0.01 -0.01 0.20 -0.26 -0.19 14 1 -0.01 0.00 -0.03 0.00 0.00 0.00 0.10 -0.01 0.41 15 1 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.38 -0.05 -0.05 16 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 20 1 0.01 0.00 0.00 0.01 0.00 0.00 -0.38 -0.14 -0.02 21 1 0.00 0.00 0.00 -0.01 -0.01 0.02 0.11 0.14 -0.35 22 1 0.00 0.01 0.01 0.00 0.01 0.01 0.05 0.31 0.32 58 59 60 A A A Frequencies -- 2756.7703 2783.1812 2797.5228 Red. masses -- 1.0219 1.0776 1.1026 Frc consts -- 4.5756 4.9181 5.0839 IR Inten -- 31.6937 152.1700 101.9530 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.05 0.01 0.01 -0.07 0.01 0.02 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.03 -0.04 -0.04 0.03 0.04 0.03 5 1 -0.01 0.00 0.00 0.57 -0.15 -0.17 0.73 -0.20 -0.22 6 1 0.00 0.00 0.01 -0.01 0.00 -0.02 0.00 0.00 0.01 7 1 -0.01 -0.01 0.01 -0.01 -0.01 0.01 -0.01 -0.01 0.01 8 1 0.01 0.01 0.01 0.36 0.51 0.47 -0.28 -0.40 -0.37 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.01 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.21 0.27 0.20 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.11 0.01 -0.43 0.00 0.00 0.01 0.00 0.00 -0.01 15 1 0.40 0.05 0.06 0.00 0.00 0.00 0.01 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.36 -0.14 -0.02 0.00 0.00 0.00 -0.01 0.00 0.00 21 1 0.11 0.14 -0.33 0.00 0.00 0.00 0.00 0.00 -0.01 22 1 0.04 0.29 0.31 0.00 0.00 0.00 0.00 0.01 0.01 ------------------- - 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 6 and mass 12.00000 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 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 8 and mass 15.99491 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Molecular mass: 170.05791 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1640.149201962.424492720.61072 X 0.99628 -0.08101 -0.02922 Y 0.08005 0.99625 -0.03286 Z 0.03177 0.03040 0.99903 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05281 0.04414 0.03184 Rotational constants (GHZ): 1.10035 0.91965 0.66336 Zero-point vibrational energy 413136.0 (Joules/Mol) 98.74189 (Kcal/Mol) Warning -- explicit consideration of 17 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 38.64 45.06 49.98 54.62 97.54 (Kelvin) 137.67 179.45 224.36 261.94 326.22 402.86 416.72 494.70 553.13 657.44 798.43 876.53 947.71 1005.41 1173.20 1204.63 1254.29 1285.70 1351.85 1414.58 1439.96 1495.52 1536.12 1537.96 1540.78 1579.79 1589.05 1607.77 1610.42 1655.60 1673.36 1711.51 1733.93 1779.53 1780.93 1789.69 1794.45 1826.93 1843.15 1898.60 1919.65 1924.17 2471.32 2604.88 2622.30 3848.24 3849.20 3868.34 3869.44 3871.51 3889.37 3965.71 3966.37 4004.37 4025.01 Zero-point correction= 0.157355 (Hartree/Particle) Thermal correction to Energy= 0.170843 Thermal correction to Enthalpy= 0.171787 Thermal correction to Gibbs Free Energy= 0.113937 Sum of electronic and zero-point Energies= -0.048464 Sum of electronic and thermal Energies= -0.034976 Sum of electronic and thermal Enthalpies= -0.034032 Sum of electronic and thermal Free Energies= -0.091883 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.206 45.271 121.757 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.301 Rotational 0.889 2.981 30.550 Vibrational 105.428 39.309 49.907 Vibration 1 0.593 1.984 6.049 Vibration 2 0.594 1.983 5.744 Vibration 3 0.594 1.983 5.539 Vibration 4 0.594 1.982 5.363 Vibration 5 0.598 1.970 4.216 Vibration 6 0.603 1.952 3.540 Vibration 7 0.610 1.928 3.026 Vibration 8 0.620 1.896 2.599 Vibration 9 0.630 1.864 2.307 Vibration 10 0.650 1.800 1.905 Vibration 11 0.680 1.711 1.534 Vibration 12 0.686 1.693 1.476 Vibration 13 0.723 1.588 1.194 Vibration 14 0.753 1.503 1.022 Vibration 15 0.815 1.346 0.775 Vibration 16 0.910 1.129 0.534 Vibration 17 0.968 1.012 0.434 Q Log10(Q) Ln(Q) Total Bot 0.391598D-52 -52.407160 -120.671945 Total V=0 0.935531D+20 19.971058 45.985061 Vib (Bot) 0.424103D-66 -66.372528 -152.828394 Vib (Bot) 1 0.771134D+01 0.887130 2.042691 Vib (Bot) 2 0.661018D+01 0.820213 1.888611 Vib (Bot) 3 0.595899D+01 0.775173 1.784901 Vib (Bot) 4 0.545097D+01 0.736474 1.695794 Vib (Bot) 5 0.304308D+01 0.483314 1.112871 Vib (Bot) 6 0.214656D+01 0.331744 0.763868 Vib (Bot) 7 0.163664D+01 0.213953 0.492645 Vib (Bot) 8 0.129807D+01 0.113297 0.260876 Vib (Bot) 9 0.110246D+01 0.042363 0.097544 Vib (Bot) 10 0.869904D+00 -0.060528 -0.139372 Vib (Bot) 11 0.686634D+00 -0.163275 -0.375954 Vib (Bot) 12 0.660393D+00 -0.180197 -0.414920 Vib (Bot) 13 0.538724D+00 -0.268633 -0.618551 Vib (Bot) 14 0.468840D+00 -0.328975 -0.757493 Vib (Bot) 15 0.373168D+00 -0.428096 -0.985728 Vib (Bot) 16 0.281453D+00 -0.550595 -1.267791 Vib (Bot) 17 0.242773D+00 -0.614800 -1.415630 Vib (V=0) 0.101319D+07 6.005690 13.828612 Vib (V=0) 1 0.822753D+01 0.915269 2.107486 Vib (V=0) 2 0.712906D+01 0.853032 1.964180 Vib (V=0) 3 0.647993D+01 0.811570 1.868710 Vib (V=0) 4 0.597386D+01 0.776255 1.787393 Vib (V=0) 5 0.358389D+01 0.554354 1.276448 Vib (V=0) 6 0.270403D+01 0.432011 0.994742 Vib (V=0) 7 0.221131D+01 0.344650 0.793586 Vib (V=0) 8 0.189103D+01 0.276699 0.637124 Vib (V=0) 9 0.171054D+01 0.233134 0.536812 Vib (V=0) 10 0.150336D+01 0.177063 0.407703 Vib (V=0) 11 0.134939D+01 0.130138 0.299654 Vib (V=0) 12 0.132832D+01 0.123304 0.283917 Vib (V=0) 13 0.123500D+01 0.091667 0.211070 Vib (V=0) 14 0.118543D+01 0.073875 0.170104 Vib (V=0) 15 0.112390D+01 0.050729 0.116807 Vib (V=0) 16 0.107377D+01 0.030913 0.071179 Vib (V=0) 17 0.105582D+01 0.023591 0.054320 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.871667D+08 7.940350 18.283333 Rotational 0.105930D+07 6.025018 13.873116 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000155 0.000000818 0.000000860 2 6 0.000004020 -0.000004254 -0.000000620 3 6 -0.000003453 0.000004958 -0.000000764 4 6 0.000000041 0.000000071 0.000000131 5 1 0.000000613 -0.000001151 -0.000001042 6 1 -0.000000683 0.000000273 0.000000724 7 1 0.000001866 -0.000000281 0.000000917 8 1 -0.000001100 -0.000000009 -0.000000427 9 6 -0.000001684 0.000001530 0.000004204 10 8 -0.000000097 0.000000332 -0.000001641 11 8 0.000001231 0.000001039 -0.000002450 12 6 -0.000000657 -0.000000470 -0.000000579 13 1 0.000000394 -0.000000064 -0.000000334 14 1 -0.000000510 0.000000155 0.000000779 15 1 0.000000078 0.000000484 0.000000024 16 6 -0.000001599 -0.000014502 -0.000011246 17 8 -0.000000481 0.000002383 0.000003458 18 8 0.000005214 0.000013119 0.000007546 19 6 -0.000006867 -0.000005435 0.000000065 20 1 0.000001813 0.000000548 0.000000348 21 1 0.000000993 0.000000395 -0.000000283 22 1 0.000000714 0.000000063 0.000000331 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014502 RMS 0.000003514 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000011957 RMS 0.000001591 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 --- 0.00013 0.00016 0.00114 0.00158 0.00571 Eigenvalues --- 0.00993 0.01272 0.01452 0.01605 0.02960 Eigenvalues --- 0.03240 0.03554 0.03812 0.03963 0.04279 Eigenvalues --- 0.04986 0.05196 0.05990 0.05998 0.06038 Eigenvalues --- 0.06056 0.06134 0.07924 0.07952 0.08354 Eigenvalues --- 0.11370 0.11410 0.13243 0.13893 0.14244 Eigenvalues --- 0.14262 0.14815 0.14842 0.16317 0.16600 Eigenvalues --- 0.17129 0.21175 0.21272 0.21988 0.23076 Eigenvalues --- 0.25768 0.25891 0.25899 0.26078 0.26306 Eigenvalues --- 0.26325 0.27663 0.27689 0.27727 0.28665 Eigenvalues --- 0.33018 0.36346 0.36717 0.39732 0.42207 Eigenvalues --- 0.49941 0.50272 0.63194 0.91994 0.92521 Angle between quadratic step and forces= 85.01 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00164085 RMS(Int)= 0.00000300 Iteration 2 RMS(Cart)= 0.00000308 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88790 0.00000 0.00000 0.00000 0.00000 2.88789 R2 2.53601 0.00000 0.00000 0.00000 0.00000 2.53601 R3 2.01090 0.00000 0.00000 0.00000 0.00000 2.01091 R4 2.98479 0.00000 0.00000 -0.00001 -0.00001 2.98478 R5 2.10377 0.00000 0.00000 0.00000 0.00000 2.10377 R6 2.84727 0.00000 0.00000 0.00001 0.00001 2.84728 R7 2.88844 0.00000 0.00000 0.00000 0.00000 2.88844 R8 2.10171 0.00000 0.00000 0.00001 0.00001 2.10172 R9 2.84403 0.00000 0.00000 -0.00002 -0.00002 2.84401 R10 2.01264 0.00000 0.00000 0.00000 0.00000 2.01264 R11 2.28168 0.00000 0.00000 0.00000 0.00000 2.28168 R12 2.59712 0.00000 0.00000 0.00002 0.00002 2.59713 R13 2.74752 0.00000 0.00000 0.00000 0.00000 2.74752 R14 2.06839 0.00000 0.00000 -0.00002 -0.00002 2.06836 R15 2.07045 0.00000 0.00000 0.00000 0.00000 2.07044 R16 2.06763 0.00000 0.00000 0.00001 0.00001 2.06764 R17 2.27708 0.00000 0.00000 -0.00001 -0.00001 2.27708 R18 2.60536 0.00001 0.00000 0.00004 0.00004 2.60540 R19 2.74551 -0.00001 0.00000 -0.00003 -0.00003 2.74548 R20 2.06756 0.00000 0.00000 0.00000 0.00000 2.06756 R21 2.06853 0.00000 0.00000 0.00002 0.00002 2.06854 R22 2.07052 0.00000 0.00000 0.00000 0.00000 2.07053 A1 1.64983 0.00000 0.00000 0.00000 0.00000 1.64983 A2 2.24060 0.00000 0.00000 0.00002 0.00002 2.24062 A3 2.39275 0.00000 0.00000 -0.00002 -0.00002 2.39274 A4 1.49213 0.00000 0.00000 0.00000 0.00000 1.49213 A5 1.99364 0.00000 0.00000 0.00001 0.00001 1.99365 A6 2.04083 0.00000 0.00000 -0.00001 -0.00001 2.04081 A7 1.96033 0.00000 0.00000 0.00001 0.00001 1.96034 A8 2.07128 0.00000 0.00000 0.00000 0.00000 2.07127 A9 1.88547 0.00000 0.00000 0.00000 0.00000 1.88547 A10 1.49391 0.00000 0.00000 0.00000 0.00000 1.49392 A11 1.95867 0.00000 0.00000 0.00000 0.00000 1.95868 A12 2.07672 0.00000 0.00000 0.00003 0.00003 2.07675 A13 1.99661 0.00000 0.00000 -0.00001 -0.00001 1.99661 A14 2.01418 0.00000 0.00000 0.00001 0.00001 2.01419 A15 1.89993 0.00000 0.00000 -0.00002 -0.00002 1.89991 A16 1.64730 0.00000 0.00000 0.00000 0.00000 1.64730 A17 2.39792 0.00000 0.00000 -0.00001 -0.00001 2.39791 A18 2.23789 0.00000 0.00000 0.00001 0.00001 2.23790 A19 2.21579 0.00000 0.00000 0.00001 0.00001 2.21580 A20 1.93515 0.00000 0.00000 0.00000 0.00000 1.93515 A21 2.13176 0.00000 0.00000 -0.00002 -0.00002 2.13174 A22 2.03464 0.00000 0.00000 -0.00004 -0.00004 2.03460 A23 1.91959 0.00000 0.00000 -0.00024 -0.00024 1.91935 A24 1.78622 0.00000 0.00000 -0.00004 -0.00004 1.78618 A25 1.90539 0.00000 0.00000 0.00028 0.00028 1.90567 A26 1.95692 0.00000 0.00000 -0.00001 -0.00001 1.95691 A27 1.93372 0.00000 0.00000 -0.00001 -0.00001 1.93372 A28 1.95618 0.00000 0.00000 0.00003 0.00003 1.95621 A29 2.25868 0.00000 0.00000 0.00003 0.00003 2.25871 A30 1.89020 0.00000 0.00000 -0.00001 -0.00001 1.89019 A31 2.13275 0.00000 0.00000 -0.00002 -0.00002 2.13273 A32 2.03864 0.00000 0.00000 0.00001 0.00001 2.03865 A33 1.90431 0.00000 0.00000 -0.00015 -0.00015 1.90416 A34 1.91992 0.00000 0.00000 0.00016 0.00016 1.92007 A35 1.78802 0.00000 0.00000 0.00004 0.00004 1.78806 A36 1.93404 0.00000 0.00000 -0.00001 -0.00001 1.93403 A37 1.95589 0.00000 0.00000 -0.00004 -0.00004 1.95585 A38 1.95592 0.00000 0.00000 0.00001 0.00001 1.95592 D1 -0.00295 0.00000 0.00000 -0.00001 -0.00001 -0.00296 D2 -1.96598 0.00000 0.00000 -0.00002 -0.00002 -1.96600 D3 2.09126 0.00000 0.00000 -0.00001 -0.00001 2.09124 D4 -3.14127 0.00000 0.00000 -0.00001 -0.00001 -3.14127 D5 1.17889 0.00000 0.00000 -0.00002 -0.00002 1.17887 D6 -1.04706 0.00000 0.00000 -0.00001 -0.00001 -1.04707 D7 0.00305 0.00000 0.00000 0.00001 0.00001 0.00306 D8 -3.12521 0.00000 0.00000 0.00001 0.00001 -3.12520 D9 3.14087 0.00000 0.00000 0.00001 0.00001 3.14088 D10 0.01261 0.00000 0.00000 0.00001 0.00001 0.01262 D11 0.00259 0.00000 0.00000 0.00001 0.00001 0.00260 D12 -1.99731 0.00000 0.00000 0.00001 0.00001 -1.99730 D13 2.03927 0.00000 0.00000 0.00002 0.00002 2.03929 D14 1.99870 0.00000 0.00000 0.00002 0.00002 1.99871 D15 -0.00121 0.00000 0.00000 0.00002 0.00002 -0.00119 D16 -2.24781 0.00000 0.00000 0.00003 0.00003 -2.24778 D17 -2.06285 0.00000 0.00000 0.00002 0.00002 -2.06283 D18 2.22043 0.00000 0.00000 0.00003 0.00003 2.22046 D19 -0.02617 0.00000 0.00000 0.00003 0.00003 -0.02613 D20 2.44584 0.00000 0.00000 -0.00009 -0.00009 2.44575 D21 -0.66249 0.00000 0.00000 0.00000 0.00000 -0.66249 D22 -2.08823 0.00000 0.00000 -0.00009 -0.00009 -2.08832 D23 1.08663 0.00000 0.00000 -0.00001 -0.00001 1.08662 D24 0.16826 0.00000 0.00000 -0.00008 -0.00008 0.16818 D25 -2.94007 0.00000 0.00000 0.00000 0.00000 -2.94007 D26 -0.00295 0.00000 0.00000 -0.00001 -0.00001 -0.00296 D27 3.12716 0.00000 0.00000 -0.00001 -0.00001 3.12715 D28 1.95937 0.00000 0.00000 0.00000 0.00000 1.95937 D29 -1.19371 0.00000 0.00000 -0.00001 -0.00001 -1.19371 D30 -2.09907 0.00000 0.00000 -0.00004 -0.00004 -2.09911 D31 1.03103 0.00000 0.00000 -0.00004 -0.00004 1.03099 D32 -2.08501 0.00000 0.00000 -0.00009 -0.00009 -2.08510 D33 1.11643 0.00000 0.00000 -0.00013 -0.00013 1.11631 D34 -0.34753 0.00000 0.00000 -0.00007 -0.00007 -0.34760 D35 2.85391 0.00000 0.00000 -0.00010 -0.00010 2.85381 D36 1.92485 0.00000 0.00000 -0.00009 -0.00009 1.92476 D37 -1.15689 0.00000 0.00000 -0.00013 -0.00013 -1.15702 D38 3.13792 0.00000 0.00000 0.00018 0.00018 3.13810 D39 0.02772 0.00000 0.00000 0.00026 0.00026 0.02798 D40 0.94245 0.00000 0.00000 0.00417 0.00417 0.94662 D41 3.02509 0.00000 0.00000 0.00403 0.00403 3.02912 D42 -1.18267 0.00000 0.00000 0.00416 0.00416 -1.17851 D43 3.12588 0.00000 0.00000 -0.00013 -0.00013 3.12575 D44 0.03893 0.00000 0.00000 -0.00016 -0.00016 0.03876 D45 -1.19975 0.00000 0.00000 -0.00250 -0.00250 -1.20225 D46 0.92528 0.00000 0.00000 -0.00250 -0.00250 0.92278 D47 3.00789 0.00000 0.00000 -0.00241 -0.00241 3.00548 Item Value Threshold Converged? 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Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 09 18:49:34 2018.