Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4540. 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 03-Dec-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\xw6613\Desktop\XW-ENDO_3-21G.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt hf/3-21g geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.47806 1.097 0. C -1.47811 2.4932 0. C -1.04141 3.15533 -1.11796 C 0.08264 2.57524 -1.95663 C 0.08263 1.01504 -1.9567 C -1.04139 0.43493 -1.118 H -1.2022 4.21443 -1.19543 H 0.04622 2.9641 -2.96537 H 0.04609 0.62626 -2.96546 H -1.20216 -0.62416 -1.19545 H -2.02246 0.56897 0.75789 H -2.02253 3.02116 0.75792 H 1.01268 0.66586 -1.52051 H 1.01266 2.92435 -1.52032 C -3.75152 2.94193 -1.65541 C -2.64091 2.48021 -2.51914 C -2.64082 1.11006 -2.51916 C -3.75133 0.64811 -1.65542 H -2.23683 3.12059 -3.26811 H -2.2365 0.46985 -3.26813 O -4.29847 1.79497 -1.08197 O -4.16409 -0.445 -1.42097 O -4.16445 4.03497 -1.42095 Add virtual bond connecting atoms C16 and C3 Dist= 4.22D+00. Add virtual bond connecting atoms C17 and C6 Dist= 4.22D+00. Add virtual bond connecting atoms H19 and H8 Dist= 4.36D+00. Add virtual bond connecting atoms H20 and H9 Dist= 4.36D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3962 estimate D2E/DX2 ! ! R2 R(1,6) 1.3707 estimate D2E/DX2 ! ! R3 R(1,11) 1.0722 estimate D2E/DX2 ! ! R4 R(2,3) 1.3708 estimate D2E/DX2 ! ! R5 R(2,12) 1.0722 estimate D2E/DX2 ! ! R6 R(3,4) 1.5177 estimate D2E/DX2 ! ! R7 R(3,7) 1.074 estimate D2E/DX2 ! ! R8 R(3,16) 2.231 estimate D2E/DX2 ! ! R9 R(4,5) 1.5602 estimate D2E/DX2 ! ! R10 R(4,8) 1.0817 estimate D2E/DX2 ! ! R11 R(4,14) 1.085 estimate D2E/DX2 ! ! R12 R(5,6) 1.5177 estimate D2E/DX2 ! ! R13 R(5,9) 1.0817 estimate D2E/DX2 ! ! R14 R(5,13) 1.085 estimate D2E/DX2 ! ! R15 R(6,10) 1.074 estimate D2E/DX2 ! ! R16 R(6,17) 2.231 estimate D2E/DX2 ! ! R17 R(8,19) 2.3083 estimate D2E/DX2 ! ! R18 R(9,20) 2.3079 estimate D2E/DX2 ! ! R19 R(15,16) 1.4808 estimate D2E/DX2 ! ! R20 R(15,21) 1.3941 estimate D2E/DX2 ! ! R21 R(15,23) 1.1917 estimate D2E/DX2 ! ! R22 R(16,17) 1.3702 estimate D2E/DX2 ! ! R23 R(16,19) 1.065 estimate D2E/DX2 ! ! R24 R(17,18) 1.4808 estimate D2E/DX2 ! ! R25 R(17,20) 1.065 estimate D2E/DX2 ! ! R26 R(18,21) 1.3941 estimate D2E/DX2 ! ! R27 R(18,22) 1.1917 estimate D2E/DX2 ! ! A1 A(2,1,6) 118.8823 estimate D2E/DX2 ! ! A2 A(2,1,11) 119.5023 estimate D2E/DX2 ! ! A3 A(6,1,11) 120.0273 estimate D2E/DX2 ! ! A4 A(1,2,3) 118.8836 estimate D2E/DX2 ! ! A5 A(1,2,12) 119.501 estimate D2E/DX2 ! ! A6 A(3,2,12) 120.0286 estimate D2E/DX2 ! ! A7 A(2,3,4) 120.1333 estimate D2E/DX2 ! ! A8 A(2,3,7) 119.1744 estimate D2E/DX2 ! ! A9 A(2,3,16) 97.9118 estimate D2E/DX2 ! ! A10 A(4,3,7) 116.6103 estimate D2E/DX2 ! ! A11 A(4,3,16) 93.9142 estimate D2E/DX2 ! ! A12 A(7,3,16) 98.3814 estimate D2E/DX2 ! ! A13 A(3,4,5) 112.4724 estimate D2E/DX2 ! ! A14 A(3,4,8) 110.6703 estimate D2E/DX2 ! ! A15 A(3,4,14) 106.8368 estimate D2E/DX2 ! ! A16 A(5,4,8) 111.0661 estimate D2E/DX2 ! ! A17 A(5,4,14) 108.7711 estimate D2E/DX2 ! ! A18 A(8,4,14) 106.7501 estimate D2E/DX2 ! ! A19 A(4,5,6) 112.471 estimate D2E/DX2 ! ! A20 A(4,5,9) 111.0665 estimate D2E/DX2 ! ! A21 A(4,5,13) 108.772 estimate D2E/DX2 ! ! A22 A(6,5,9) 110.6682 estimate D2E/DX2 ! ! A23 A(6,5,13) 106.8392 estimate D2E/DX2 ! ! A24 A(9,5,13) 106.7502 estimate D2E/DX2 ! ! A25 A(1,6,5) 120.135 estimate D2E/DX2 ! ! A26 A(1,6,10) 119.1706 estimate D2E/DX2 ! ! A27 A(1,6,17) 97.9145 estimate D2E/DX2 ! ! A28 A(5,6,10) 116.6113 estimate D2E/DX2 ! ! A29 A(5,6,17) 93.9119 estimate D2E/DX2 ! ! A30 A(10,6,17) 98.3842 estimate D2E/DX2 ! ! A31 A(4,8,19) 100.3682 estimate D2E/DX2 ! ! A32 A(5,9,20) 100.3737 estimate D2E/DX2 ! ! A33 A(16,15,21) 106.1207 estimate D2E/DX2 ! ! A34 A(16,15,23) 131.3475 estimate D2E/DX2 ! ! A35 A(21,15,23) 122.5289 estimate D2E/DX2 ! ! A36 A(3,16,15) 94.4175 estimate D2E/DX2 ! ! A37 A(3,16,17) 107.6117 estimate D2E/DX2 ! ! A38 A(3,16,19) 89.2957 estimate D2E/DX2 ! ! A39 A(15,16,17) 108.1715 estimate D2E/DX2 ! ! A40 A(15,16,19) 120.4822 estimate D2E/DX2 ! ! A41 A(17,16,19) 126.9586 estimate D2E/DX2 ! ! A42 A(6,17,16) 107.6175 estimate D2E/DX2 ! ! A43 A(6,17,18) 94.4113 estimate D2E/DX2 ! ! A44 A(6,17,20) 89.2891 estimate D2E/DX2 ! ! A45 A(16,17,18) 108.1745 estimate D2E/DX2 ! ! A46 A(16,17,20) 126.9521 estimate D2E/DX2 ! ! A47 A(18,17,20) 120.4892 estimate D2E/DX2 ! ! A48 A(17,18,21) 106.1188 estimate D2E/DX2 ! ! A49 A(17,18,22) 131.3498 estimate D2E/DX2 ! ! A50 A(21,18,22) 122.5286 estimate D2E/DX2 ! ! A51 A(8,19,16) 104.0192 estimate D2E/DX2 ! ! A52 A(9,20,17) 104.0346 estimate D2E/DX2 ! ! A53 A(15,21,18) 110.7101 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.0039 estimate D2E/DX2 ! ! D2 D(6,1,2,12) 165.6444 estimate D2E/DX2 ! ! D3 D(11,1,2,3) -165.6465 estimate D2E/DX2 ! ! D4 D(11,1,2,12) 0.0018 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 34.4184 estimate D2E/DX2 ! ! D6 D(2,1,6,10) -169.061 estimate D2E/DX2 ! ! D7 D(2,1,6,17) -64.8084 estimate D2E/DX2 ! ! D8 D(11,1,6,5) -160.0161 estimate D2E/DX2 ! ! D9 D(11,1,6,10) -3.4955 estimate D2E/DX2 ! ! D10 D(11,1,6,17) 100.7571 estimate D2E/DX2 ! ! D11 D(1,2,3,4) -34.4133 estimate D2E/DX2 ! ! D12 D(1,2,3,7) 169.0629 estimate D2E/DX2 ! ! D13 D(1,2,3,16) 64.8142 estimate D2E/DX2 ! ! D14 D(12,2,3,4) 160.0158 estimate D2E/DX2 ! ! D15 D(12,2,3,7) 3.4921 estimate D2E/DX2 ! ! D16 D(12,2,3,16) -100.7567 estimate D2E/DX2 ! ! D17 D(2,3,4,5) 32.3829 estimate D2E/DX2 ! ! D18 D(2,3,4,8) 157.259 estimate D2E/DX2 ! ! D19 D(2,3,4,14) -86.8924 estimate D2E/DX2 ! ! D20 D(7,3,4,5) -170.512 estimate D2E/DX2 ! ! D21 D(7,3,4,8) -45.6359 estimate D2E/DX2 ! ! D22 D(7,3,4,14) 70.2127 estimate D2E/DX2 ! ! D23 D(16,3,4,5) -69.11 estimate D2E/DX2 ! ! D24 D(16,3,4,8) 55.7662 estimate D2E/DX2 ! ! D25 D(16,3,4,14) 171.6147 estimate D2E/DX2 ! ! D26 D(2,3,16,15) 54.4151 estimate D2E/DX2 ! ! D27 D(2,3,16,17) -56.2372 estimate D2E/DX2 ! ! D28 D(2,3,16,19) 174.9373 estimate D2E/DX2 ! ! D29 D(4,3,16,15) 175.5819 estimate D2E/DX2 ! ! D30 D(4,3,16,17) 64.9296 estimate D2E/DX2 ! ! D31 D(4,3,16,19) -63.8959 estimate D2E/DX2 ! ! D32 D(7,3,16,15) -66.7793 estimate D2E/DX2 ! ! D33 D(7,3,16,17) -177.4316 estimate D2E/DX2 ! ! D34 D(7,3,16,19) 53.7429 estimate D2E/DX2 ! ! D35 D(3,4,5,6) -0.0033 estimate D2E/DX2 ! ! D36 D(3,4,5,9) 124.6521 estimate D2E/DX2 ! ! D37 D(3,4,5,13) -118.1469 estimate D2E/DX2 ! ! D38 D(8,4,5,6) -124.6621 estimate D2E/DX2 ! ! D39 D(8,4,5,9) -0.0067 estimate D2E/DX2 ! ! D40 D(8,4,5,13) 117.1943 estimate D2E/DX2 ! ! D41 D(14,4,5,6) 118.1378 estimate D2E/DX2 ! ! D42 D(14,4,5,9) -117.2069 estimate D2E/DX2 ! ! D43 D(14,4,5,13) -0.0059 estimate D2E/DX2 ! ! D44 D(3,4,8,19) -35.4771 estimate D2E/DX2 ! ! D45 D(5,4,8,19) 90.1931 estimate D2E/DX2 ! ! D46 D(14,4,8,19) -151.3796 estimate D2E/DX2 ! ! D47 D(4,5,6,1) -32.3803 estimate D2E/DX2 ! ! D48 D(4,5,6,10) 170.5188 estimate D2E/DX2 ! ! D49 D(4,5,6,17) 69.1147 estimate D2E/DX2 ! ! D50 D(9,5,6,1) -157.2544 estimate D2E/DX2 ! ! D51 D(9,5,6,10) 45.6447 estimate D2E/DX2 ! ! D52 D(9,5,6,17) -55.7594 estimate D2E/DX2 ! ! D53 D(13,5,6,1) 86.8968 estimate D2E/DX2 ! ! D54 D(13,5,6,10) -70.2042 estimate D2E/DX2 ! ! D55 D(13,5,6,17) -171.6083 estimate D2E/DX2 ! ! D56 D(4,5,9,20) -90.1908 estimate D2E/DX2 ! ! D57 D(6,5,9,20) 35.4763 estimate D2E/DX2 ! ! D58 D(13,5,9,20) 151.3805 estimate D2E/DX2 ! ! D59 D(1,6,17,16) 56.233 estimate D2E/DX2 ! ! D60 D(1,6,17,18) -54.4215 estimate D2E/DX2 ! ! D61 D(1,6,17,20) -174.9499 estimate D2E/DX2 ! ! D62 D(5,6,17,16) -64.9355 estimate D2E/DX2 ! ! D63 D(5,6,17,18) -175.59 estimate D2E/DX2 ! ! D64 D(5,6,17,20) 63.8816 estimate D2E/DX2 ! ! D65 D(10,6,17,16) 177.4248 estimate D2E/DX2 ! ! D66 D(10,6,17,18) 66.7703 estimate D2E/DX2 ! ! D67 D(10,6,17,20) -53.7581 estimate D2E/DX2 ! ! D68 D(4,8,19,16) -18.9285 estimate D2E/DX2 ! ! D69 D(5,9,20,17) 18.9247 estimate D2E/DX2 ! ! D70 D(21,15,16,3) -105.1615 estimate D2E/DX2 ! ! D71 D(21,15,16,17) 5.0052 estimate D2E/DX2 ! ! D72 D(21,15,16,19) 163.0525 estimate D2E/DX2 ! ! D73 D(23,15,16,3) 74.2172 estimate D2E/DX2 ! ! D74 D(23,15,16,17) -175.6161 estimate D2E/DX2 ! ! D75 D(23,15,16,19) -17.5688 estimate D2E/DX2 ! ! D76 D(16,15,21,18) -8.3831 estimate D2E/DX2 ! ! D77 D(23,15,21,18) 172.1701 estimate D2E/DX2 ! ! D78 D(3,16,17,6) 0.0023 estimate D2E/DX2 ! ! D79 D(3,16,17,18) 100.9077 estimate D2E/DX2 ! ! D80 D(3,16,17,20) -102.8588 estimate D2E/DX2 ! ! D81 D(15,16,17,6) -100.9066 estimate D2E/DX2 ! ! D82 D(15,16,17,18) -0.0012 estimate D2E/DX2 ! ! D83 D(15,16,17,20) 156.2322 estimate D2E/DX2 ! ! D84 D(19,16,17,6) 102.8707 estimate D2E/DX2 ! ! D85 D(19,16,17,18) -156.2239 estimate D2E/DX2 ! ! D86 D(19,16,17,20) 0.0096 estimate D2E/DX2 ! ! D87 D(3,16,19,8) 37.666 estimate D2E/DX2 ! ! D88 D(15,16,19,8) 132.378 estimate D2E/DX2 ! ! D89 D(17,16,19,8) -74.0141 estimate D2E/DX2 ! ! D90 D(6,17,18,21) 105.168 estimate D2E/DX2 ! ! D91 D(6,17,18,22) -74.2121 estimate D2E/DX2 ! ! D92 D(16,17,18,21) -5.0031 estimate D2E/DX2 ! ! D93 D(16,17,18,22) 175.6169 estimate D2E/DX2 ! ! D94 D(20,17,18,21) -163.0566 estimate D2E/DX2 ! ! D95 D(20,17,18,22) 17.5633 estimate D2E/DX2 ! ! D96 D(6,17,20,9) -37.6643 estimate D2E/DX2 ! ! D97 D(16,17,20,9) 74.0161 estimate D2E/DX2 ! ! D98 D(18,17,20,9) -132.3655 estimate D2E/DX2 ! ! D99 D(17,18,21,15) 8.3822 estimate D2E/DX2 ! ! D100 D(22,18,21,15) -172.1697 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.478060 1.096998 0.000000 2 6 0 -1.478110 2.493199 0.000004 3 6 0 -1.041414 3.155335 -1.117955 4 6 0 0.082639 2.575243 -1.956631 5 6 0 0.082628 1.015038 -1.956696 6 6 0 -1.041389 0.434930 -1.118002 7 1 0 -1.202203 4.214427 -1.195433 8 1 0 0.046224 2.964097 -2.965366 9 1 0 0.046089 0.626258 -2.965463 10 1 0 -1.202158 -0.624162 -1.195447 11 1 0 -2.022464 0.568967 0.757892 12 1 0 -2.022532 3.021162 0.757922 13 1 0 1.012685 0.665863 -1.520510 14 1 0 1.012665 2.924355 -1.520316 15 6 0 -3.751522 2.941927 -1.655412 16 6 0 -2.640907 2.480213 -2.519142 17 6 0 -2.640816 1.110061 -2.519155 18 6 0 -3.751333 0.648108 -1.655424 19 1 0 -2.236828 3.120595 -3.268114 20 1 0 -2.236497 0.469853 -3.268127 21 8 0 -4.298470 1.794972 -1.081966 22 8 0 -4.164091 -0.445002 -1.420970 23 8 0 -4.164449 4.034969 -1.420949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396201 0.000000 3 C 2.382695 1.370752 0.000000 4 C 2.906784 2.504214 1.517689 0.000000 5 C 2.504221 2.906809 2.558872 1.560205 0.000000 6 C 1.370746 2.382674 2.720405 2.558843 1.517678 7 H 3.350152 2.113722 1.074026 2.217468 3.530779 8 H 3.821374 3.367307 2.152314 1.081702 2.194897 9 H 3.367283 3.821341 3.315446 2.194908 1.081710 10 H 2.113671 3.350103 3.783707 3.530764 2.217465 11 H 1.072191 2.138547 3.342239 3.978095 3.464012 12 H 2.138528 1.072185 2.121205 3.464013 3.978113 13 H 2.949854 3.443135 3.252514 2.168160 1.084983 14 H 3.443008 2.949784 2.105822 1.084988 2.168153 15 C 3.363448 2.847834 2.771117 3.863416 4.301672 16 C 3.100254 2.774592 2.231029 2.782652 3.143362 17 C 2.774584 3.100180 2.950355 3.143310 2.782541 18 C 2.847754 3.363383 3.730780 4.301618 3.863245 19 H 3.918066 3.413191 2.460367 2.719802 3.396036 20 H 3.413091 3.917877 3.641878 3.395744 2.719452 21 O 3.100408 3.100421 3.529915 4.535193 4.535137 22 O 3.407592 4.226900 4.775495 5.238657 4.522537 23 O 4.226991 3.407723 3.258667 4.522777 5.238766 6 7 8 9 10 6 C 0.000000 7 H 3.783709 0.000000 8 H 3.315470 2.500911 0.000000 9 H 2.152284 4.191205 2.337839 0.000000 10 H 1.074021 4.838589 4.191262 2.500925 0.000000 11 H 2.121191 4.216359 4.886591 4.259761 2.431459 12 H 3.342204 2.431546 4.259798 4.886548 4.216284 13 H 2.105840 4.195678 2.881586 1.738898 2.583672 14 H 3.252419 2.583694 1.738895 2.881661 4.195587 15 C 3.730773 2.886150 4.017380 4.636853 4.407700 16 C 2.950396 2.613345 2.766574 3.294890 3.668693 17 C 2.230964 3.668642 3.294956 2.766354 2.613325 18 C 2.770932 4.407753 4.636938 4.017100 2.885922 19 H 3.642095 2.561820 2.308349 3.394853 4.403373 20 H 2.460191 4.403142 3.394662 2.307871 2.561782 21 O 3.529814 3.931095 4.877542 4.877361 3.930933 22 O 3.258426 5.525751 5.633282 4.610713 2.975904 23 O 4.775517 2.976233 4.611047 5.633246 5.525715 11 12 13 14 15 11 H 0.000000 12 H 2.452195 0.000000 13 H 3.796397 4.466680 0.000000 14 H 4.466553 3.796335 2.258492 0.000000 15 C 3.800607 2.969826 5.281698 4.766134 0.000000 16 C 3.843733 3.378485 4.199746 3.813595 1.480768 17 C 3.378488 3.843672 3.813486 4.199674 2.309860 18 C 2.969738 3.800576 4.765961 5.281594 2.293819 19 H 4.771319 4.032961 4.431610 3.694931 2.219691 20 H 4.032922 4.771166 3.694559 4.431306 3.317725 21 O 3.173069 3.173109 5.447529 5.447551 1.394094 22 O 3.219028 4.620405 5.295558 6.177478 3.420009 23 O 4.620456 3.219176 6.177662 5.295833 1.191731 16 17 18 19 20 16 C 0.000000 17 C 1.370152 0.000000 18 C 2.309905 1.480770 0.000000 19 H 1.065048 2.183207 3.317783 0.000000 20 H 2.183134 1.065035 2.219755 2.650742 0.000000 21 O 2.298379 2.298354 1.394098 3.284340 3.284353 22 O 3.476054 2.438155 1.191733 4.454185 2.822156 23 O 2.438129 3.476004 3.420010 2.822024 4.454112 21 22 23 21 O 0.000000 22 O 2.269464 0.000000 23 O 2.269462 4.479971 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 -0.817374 0.698079 1.433665 2 6 0 -0.817324 -0.698122 1.433669 3 6 0 -1.254020 -1.360258 0.315710 4 6 0 -2.378073 -0.780166 -0.522966 5 6 0 -2.378062 0.780039 -0.523031 6 6 0 -1.254045 1.360147 0.315663 7 1 0 -1.093231 -2.419350 0.238232 8 1 0 -2.341658 -1.169020 -1.531701 9 1 0 -2.341523 1.168819 -1.531798 10 1 0 -1.093276 2.419239 0.238218 11 1 0 -0.272970 1.226110 2.191557 12 1 0 -0.272902 -1.226085 2.191587 13 1 0 -3.308119 1.129214 -0.086845 14 1 0 -3.308099 -1.129278 -0.086651 15 6 0 1.456088 -1.146850 -0.221747 16 6 0 0.345473 -0.685136 -1.085477 17 6 0 0.345382 0.685016 -1.085490 18 6 0 1.455899 1.146969 -0.221759 19 1 0 -0.058606 -1.325518 -1.834449 20 1 0 -0.058937 1.325224 -1.834462 21 8 0 2.003036 0.000105 0.351699 22 8 0 1.868657 2.240079 0.012695 23 8 0 1.869015 -2.239892 0.012716 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2366970 0.8948797 0.6724251 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.6681888607 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.91D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.610368132 A.U. after 16 cycles NFock= 16 Conv=0.44D-08 -V/T= 2.0019 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.52170 -20.46632 -20.46587 -11.35040 -11.34947 Alpha occ. eigenvalues -- -11.22471 -11.22391 -11.22310 -11.22286 -11.20314 Alpha occ. eigenvalues -- -11.20279 -11.19490 -11.19452 -1.50188 -1.43503 Alpha occ. eigenvalues -- -1.38487 -1.18286 -1.11699 -1.05029 -1.04824 Alpha occ. eigenvalues -- -0.94033 -0.88084 -0.85108 -0.83645 -0.79763 Alpha occ. eigenvalues -- -0.73421 -0.69781 -0.69370 -0.68645 -0.65462 Alpha occ. eigenvalues -- -0.65386 -0.63352 -0.61812 -0.61792 -0.60771 Alpha occ. eigenvalues -- -0.57950 -0.57135 -0.55916 -0.53479 -0.51228 Alpha occ. eigenvalues -- -0.50146 -0.48347 -0.46608 -0.45948 -0.43659 Alpha occ. eigenvalues -- -0.36230 -0.32442 Alpha virt. eigenvalues -- 0.07337 0.09470 0.18752 0.22032 0.23635 Alpha virt. eigenvalues -- 0.26848 0.27712 0.28221 0.31404 0.32332 Alpha virt. eigenvalues -- 0.32821 0.32988 0.36297 0.36593 0.36868 Alpha virt. eigenvalues -- 0.38873 0.41149 0.41327 0.42256 0.45863 Alpha virt. eigenvalues -- 0.47902 0.48368 0.56228 0.57575 0.64967 Alpha virt. eigenvalues -- 0.66602 0.68665 0.70559 0.84614 0.86097 Alpha virt. eigenvalues -- 0.87237 0.92483 0.93680 0.94053 0.96623 Alpha virt. eigenvalues -- 0.96729 0.99867 1.00622 1.02605 1.03191 Alpha virt. eigenvalues -- 1.05229 1.09010 1.09028 1.10978 1.13461 Alpha virt. eigenvalues -- 1.15775 1.16326 1.17333 1.20256 1.23272 Alpha virt. eigenvalues -- 1.27394 1.27412 1.27710 1.29190 1.30506 Alpha virt. eigenvalues -- 1.31568 1.34017 1.35604 1.36658 1.38069 Alpha virt. eigenvalues -- 1.39618 1.41429 1.45459 1.49114 1.52617 Alpha virt. eigenvalues -- 1.59570 1.62065 1.69671 1.73421 1.77566 Alpha virt. eigenvalues -- 1.83149 1.87386 1.91084 1.91431 1.94417 Alpha virt. eigenvalues -- 1.94509 1.99510 2.03812 2.04679 2.09426 Alpha virt. eigenvalues -- 2.14137 2.16332 2.42476 2.46500 2.52189 Alpha virt. eigenvalues -- 2.61820 3.24346 3.57055 3.76556 3.94612 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.308988 0.407297 -0.108419 0.010144 -0.103361 0.439897 2 C 0.407297 5.308988 0.439910 -0.103368 0.010146 -0.108429 3 C -0.108419 0.439910 5.483259 0.267012 -0.062004 -0.041152 4 C 0.010144 -0.103368 0.267012 5.441414 0.231132 -0.062009 5 C -0.103361 0.010146 -0.062004 0.231132 5.441412 0.267005 6 C 0.439897 -0.108429 -0.041152 -0.062009 0.267005 5.483349 7 H 0.003348 -0.037535 0.395518 -0.031454 0.002133 0.000054 8 H -0.000345 0.003978 -0.045973 0.387054 -0.037074 0.002996 9 H 0.003978 -0.000345 0.002996 -0.037075 0.387054 -0.045982 10 H -0.037541 0.003348 0.000054 0.002133 -0.031453 0.395516 11 H 0.401369 -0.032206 0.002503 0.000025 0.001771 -0.035676 12 H -0.032208 0.401368 -0.035673 0.001771 0.000025 0.002503 13 H -0.001003 0.000042 0.003451 -0.042566 0.396785 -0.051852 14 H 0.000042 -0.001003 -0.051857 0.396780 -0.042569 0.003451 15 C 0.002643 -0.021869 -0.016306 0.000390 -0.000004 0.001842 16 C -0.030425 -0.016654 0.047406 -0.031882 -0.005430 -0.020864 17 C -0.016656 -0.030432 -0.020867 -0.005430 -0.031901 0.047407 18 C -0.021876 0.002644 0.001842 -0.000004 0.000390 -0.016319 19 H 0.000050 0.000213 -0.009065 -0.001199 -0.000225 0.000754 20 H 0.000213 0.000050 0.000754 -0.000226 -0.001200 -0.009072 21 O 0.002770 0.002770 -0.000996 -0.000012 -0.000012 -0.000997 22 O -0.001948 0.000119 0.000004 0.000000 0.000014 -0.001870 23 O 0.000119 -0.001947 -0.001869 0.000014 0.000000 0.000004 7 8 9 10 11 12 1 C 0.003348 -0.000345 0.003978 -0.037541 0.401369 -0.032208 2 C -0.037535 0.003978 -0.000345 0.003348 -0.032206 0.401368 3 C 0.395518 -0.045973 0.002996 0.000054 0.002503 -0.035673 4 C -0.031454 0.387054 -0.037075 0.002133 0.000025 0.001771 5 C 0.002133 -0.037074 0.387054 -0.031453 0.001771 0.000025 6 C 0.000054 0.002996 -0.045982 0.395516 -0.035676 0.002503 7 H 0.412469 -0.000992 -0.000045 0.000001 -0.000031 -0.001859 8 H -0.000992 0.495896 -0.004339 -0.000045 0.000001 -0.000021 9 H -0.000045 -0.004339 0.495914 -0.000991 -0.000021 0.000001 10 H 0.000001 -0.000045 -0.000991 0.412472 -0.001859 -0.000031 11 H -0.000031 0.000001 -0.000021 -0.001859 0.395687 -0.001394 12 H -0.001859 -0.000021 0.000001 -0.000031 -0.001394 0.395687 13 H -0.000017 0.002063 -0.026094 -0.001020 -0.000041 -0.000005 14 H -0.001019 -0.026093 0.002064 -0.000017 -0.000005 -0.000041 15 C 0.001455 0.000054 0.000000 -0.000045 0.000058 0.000660 16 C -0.011959 -0.003341 0.001096 0.000593 -0.000164 0.000985 17 C 0.000593 0.001096 -0.003345 -0.011962 0.000985 -0.000164 18 C -0.000045 0.000000 0.000054 0.001456 0.000661 0.000058 19 H -0.000103 0.002411 -0.000145 -0.000007 0.000000 -0.000006 20 H -0.000008 -0.000145 0.002414 -0.000103 -0.000006 0.000000 21 O 0.000036 0.000000 0.000000 0.000036 -0.000208 -0.000208 22 O 0.000000 0.000000 0.000001 0.002108 0.000296 0.000000 23 O 0.002105 0.000001 0.000000 0.000000 0.000000 0.000295 13 14 15 16 17 18 1 C -0.001003 0.000042 0.002643 -0.030425 -0.016656 -0.021876 2 C 0.000042 -0.001003 -0.021869 -0.016654 -0.030432 0.002644 3 C 0.003451 -0.051857 -0.016306 0.047406 -0.020867 0.001842 4 C -0.042566 0.396780 0.000390 -0.031882 -0.005430 -0.000004 5 C 0.396785 -0.042569 -0.000004 -0.005430 -0.031901 0.000390 6 C -0.051852 0.003451 0.001842 -0.020864 0.047407 -0.016319 7 H -0.000017 -0.001019 0.001455 -0.011959 0.000593 -0.000045 8 H 0.002063 -0.026093 0.000054 -0.003341 0.001096 0.000000 9 H -0.026094 0.002064 0.000000 0.001096 -0.003345 0.000054 10 H -0.001020 -0.000017 -0.000045 0.000593 -0.011962 0.001456 11 H -0.000041 -0.000005 0.000058 -0.000164 0.000985 0.000661 12 H -0.000005 -0.000041 0.000660 0.000985 -0.000164 0.000058 13 H 0.473372 -0.005575 0.000002 0.000032 0.001582 -0.000021 14 H -0.005575 0.473382 -0.000021 0.001582 0.000032 0.000002 15 C 0.000002 -0.000021 4.384222 0.140854 -0.071543 -0.082755 16 C 0.000032 0.001582 0.140854 6.011241 0.177649 -0.071528 17 C 0.001582 0.000032 -0.071543 0.177649 6.011323 0.140844 18 C -0.000021 0.000002 -0.082755 -0.071528 0.140844 4.384195 19 H 0.000008 0.000018 -0.022245 0.388038 -0.024362 0.002090 20 H 0.000018 0.000008 0.002091 -0.024369 0.388040 -0.022237 21 O 0.000000 0.000000 0.189920 -0.106656 -0.106651 0.189919 22 O 0.000000 0.000000 -0.001265 0.003748 -0.083329 0.576620 23 O 0.000000 0.000000 0.576614 -0.083327 0.003748 -0.001265 19 20 21 22 23 1 C 0.000050 0.000213 0.002770 -0.001948 0.000119 2 C 0.000213 0.000050 0.002770 0.000119 -0.001947 3 C -0.009065 0.000754 -0.000996 0.000004 -0.001869 4 C -0.001199 -0.000226 -0.000012 0.000000 0.000014 5 C -0.000225 -0.001200 -0.000012 0.000014 0.000000 6 C 0.000754 -0.009072 -0.000997 -0.001870 0.000004 7 H -0.000103 -0.000008 0.000036 0.000000 0.002105 8 H 0.002411 -0.000145 0.000000 0.000000 0.000001 9 H -0.000145 0.002414 0.000000 0.000001 0.000000 10 H -0.000007 -0.000103 0.000036 0.002108 0.000000 11 H 0.000000 -0.000006 -0.000208 0.000296 0.000000 12 H -0.000006 0.000000 -0.000208 0.000000 0.000295 13 H 0.000008 0.000018 0.000000 0.000000 0.000000 14 H 0.000018 0.000008 0.000000 0.000000 0.000000 15 C -0.022245 0.002091 0.189920 -0.001265 0.576614 16 C 0.388038 -0.024369 -0.106656 0.003748 -0.083327 17 C -0.024362 0.388040 -0.106651 -0.083329 0.003748 18 C 0.002090 -0.022237 0.189919 0.576620 -0.001265 19 H 0.374410 -0.000081 0.001388 -0.000002 -0.000964 20 H -0.000081 0.374409 0.001388 -0.000965 -0.000002 21 O 0.001388 0.001388 8.630521 -0.045229 -0.045229 22 O -0.000002 -0.000965 -0.045229 8.142081 -0.000001 23 O -0.000964 -0.000002 -0.045229 -0.000001 8.142079 Mulliken charges: 1 1 C -0.227076 2 C -0.227084 3 C -0.250527 4 C -0.422644 5 C -0.422635 6 C -0.250554 7 H 0.267354 8 H 0.222819 9 H 0.222812 10 H 0.267358 11 H 0.268255 12 H 0.268255 13 H 0.250838 14 H 0.250838 15 C 0.915249 16 C -0.366623 17 C -0.366657 18 C 0.915275 19 H 0.289026 20 H 0.289028 21 O -0.712551 22 O -0.590382 23 O -0.590375 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.041180 2 C 0.041171 3 C 0.016827 4 C 0.051014 5 C 0.051014 6 C 0.016803 15 C 0.915249 16 C -0.077597 17 C -0.077628 18 C 0.915275 21 O -0.712551 22 O -0.590382 23 O -0.590375 Electronic spatial extent (au): = 1863.7278 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -6.3209 Y= -0.0005 Z= -2.2654 Tot= 6.7146 Quadrupole moment (field-independent basis, Debye-Ang): XX= -85.1117 YY= -85.0857 ZZ= -71.4864 XY= 0.0004 XZ= -0.4983 YZ= 0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5504 YY= -4.5245 ZZ= 9.0749 XY= 0.0004 XZ= -0.4983 YZ= 0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -15.1397 YYY= -0.0064 ZZZ= 0.4088 XYY= -31.8109 XXY= 0.0041 XXZ= -12.6598 XZZ= 9.4480 YZZ= -0.0004 YYZ= -2.8900 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1229.9424 YYYY= -860.8938 ZZZZ= -368.3222 XXXY= 0.0116 XXXZ= -4.7130 YYYX= -0.0024 YYYZ= 0.0039 ZZZX= 24.7056 ZZZY= 0.0031 XXYY= -394.5923 XXZZ= -276.8503 YYZZ= -179.7682 XXYZ= 0.0000 YYXZ= 2.3036 ZZXY= -0.0018 N-N= 8.246681888607D+02 E-N=-3.066488014783D+03 KE= 6.044488382954D+02 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 -0.000000967 0.000007165 0.000002916 2 6 0.000008992 0.000003334 0.000008720 3 6 -0.000011358 0.000002049 0.000003748 4 6 0.000020755 -0.000017945 -0.000018353 5 6 0.000016034 0.000019412 -0.000026778 6 6 -0.000000791 -0.000011036 0.000011634 7 1 0.000003311 -0.000001375 0.000005491 8 1 -0.000037163 0.000017612 0.000025896 9 1 -0.000032310 -0.000013816 0.000029851 10 1 0.000002901 -0.000003548 -0.000002393 11 1 0.000001588 0.000003568 0.000000915 12 1 -0.000001689 0.000001925 0.000001660 13 1 -0.000004733 -0.000002178 0.000004909 14 1 -0.000006275 0.000001733 0.000002116 15 6 0.000027322 0.000004946 0.000019259 16 6 -0.000006647 0.000008121 0.000002918 17 6 0.000010106 -0.000010603 -0.000008774 18 6 0.000018220 0.000003879 0.000008591 19 1 0.000022133 -0.000010201 -0.000036912 20 1 0.000009643 -0.000005457 -0.000043286 21 8 -0.000014769 -0.000001077 0.000014853 22 8 -0.000008964 0.000000933 -0.000004578 23 8 -0.000015340 0.000002559 -0.000002401 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043286 RMS 0.000014482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000026815 RMS 0.000006304 Search for a local minimum. Step number 1 out of a maximum of 138 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 --- 0.00704 0.01152 0.01175 0.01397 0.01458 Eigenvalues --- 0.02049 0.02345 0.02387 0.02469 0.02775 Eigenvalues --- 0.02904 0.03259 0.03289 0.03569 0.03642 Eigenvalues --- 0.03911 0.04289 0.04414 0.04895 0.05128 Eigenvalues --- 0.05478 0.05512 0.06047 0.06470 0.06686 Eigenvalues --- 0.07222 0.07405 0.07736 0.08901 0.09248 Eigenvalues --- 0.10199 0.10843 0.11474 0.13912 0.15331 Eigenvalues --- 0.15608 0.17147 0.19708 0.23756 0.24680 Eigenvalues --- 0.24998 0.24998 0.27353 0.32321 0.33276 Eigenvalues --- 0.33356 0.33639 0.35398 0.35399 0.36279 Eigenvalues --- 0.36526 0.36726 0.36727 0.36955 0.36955 Eigenvalues --- 0.38076 0.39036 0.44558 0.45265 0.46521 Eigenvalues --- 0.49818 1.09089 1.09090 RFO step: Lambda=-1.03835649D-07 EMin= 7.03822028D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00010803 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63844 0.00000 0.00000 -0.00001 -0.00001 2.63843 R2 2.59033 0.00001 0.00000 0.00002 0.00002 2.59036 R3 2.02615 0.00000 0.00000 -0.00001 -0.00001 2.02614 R4 2.59035 0.00000 0.00000 -0.00001 -0.00001 2.59034 R5 2.02614 0.00000 0.00000 0.00001 0.00001 2.02614 R6 2.86802 0.00000 0.00000 -0.00003 -0.00003 2.86799 R7 2.02961 0.00000 0.00000 -0.00001 -0.00001 2.02961 R8 4.21603 0.00001 0.00000 0.00003 0.00003 4.21606 R9 2.94836 0.00000 0.00000 0.00003 0.00003 2.94839 R10 2.04412 -0.00001 0.00000 -0.00003 -0.00003 2.04409 R11 2.05033 0.00000 0.00000 -0.00001 -0.00001 2.05032 R12 2.86800 0.00000 0.00000 -0.00002 -0.00002 2.86798 R13 2.04414 -0.00001 0.00000 -0.00004 -0.00004 2.04410 R14 2.05032 0.00000 0.00000 0.00000 0.00000 2.05032 R15 2.02960 0.00000 0.00000 0.00001 0.00001 2.02961 R16 4.21591 0.00001 0.00000 0.00008 0.00008 4.21599 R17 4.36215 -0.00002 0.00000 -0.00055 -0.00055 4.36160 R18 4.36124 -0.00001 0.00000 -0.00037 -0.00037 4.36087 R19 2.79825 0.00001 0.00000 0.00003 0.00003 2.79828 R20 2.63446 0.00001 0.00000 0.00002 0.00002 2.63447 R21 2.25204 0.00001 0.00000 0.00001 0.00001 2.25205 R22 2.58921 0.00001 0.00000 0.00001 0.00001 2.58922 R23 2.01265 0.00002 0.00000 0.00005 0.00005 2.01270 R24 2.79825 0.00000 0.00000 0.00001 0.00001 2.79826 R25 2.01262 0.00003 0.00000 0.00007 0.00007 2.01270 R26 2.63446 0.00001 0.00000 0.00002 0.00002 2.63448 R27 2.25205 0.00000 0.00000 0.00000 0.00000 2.25205 A1 2.07489 0.00000 0.00000 0.00003 0.00003 2.07492 A2 2.08571 0.00000 0.00000 -0.00003 -0.00003 2.08568 A3 2.09487 0.00000 0.00000 0.00001 0.00001 2.09489 A4 2.07491 0.00000 0.00000 -0.00001 -0.00001 2.07490 A5 2.08569 0.00000 0.00000 0.00001 0.00001 2.08569 A6 2.09489 0.00000 0.00000 0.00000 0.00000 2.09489 A7 2.09672 0.00000 0.00000 0.00001 0.00001 2.09674 A8 2.07999 0.00000 0.00000 -0.00003 -0.00003 2.07996 A9 1.70888 0.00001 0.00000 0.00008 0.00008 1.70897 A10 2.03523 0.00000 0.00000 0.00000 0.00000 2.03524 A11 1.63911 -0.00001 0.00000 -0.00011 -0.00011 1.63901 A12 1.71708 0.00000 0.00000 0.00005 0.00005 1.71713 A13 1.96301 0.00000 0.00000 0.00000 0.00000 1.96302 A14 1.93156 -0.00001 0.00000 -0.00017 -0.00017 1.93139 A15 1.86465 0.00000 0.00000 -0.00006 -0.00006 1.86460 A16 1.93847 0.00001 0.00000 0.00019 0.00019 1.93866 A17 1.89841 0.00000 0.00000 0.00001 0.00001 1.89843 A18 1.86314 0.00000 0.00000 0.00001 0.00001 1.86315 A19 1.96299 0.00000 0.00000 0.00001 0.00001 1.96300 A20 1.93848 0.00001 0.00000 0.00019 0.00019 1.93867 A21 1.89843 0.00000 0.00000 0.00001 0.00001 1.89843 A22 1.93152 -0.00001 0.00000 -0.00015 -0.00015 1.93138 A23 1.86470 0.00000 0.00000 -0.00008 -0.00008 1.86462 A24 1.86314 0.00000 0.00000 0.00002 0.00002 1.86316 A25 2.09675 0.00000 0.00000 -0.00001 -0.00001 2.09674 A26 2.07992 0.00000 0.00000 0.00003 0.00003 2.07995 A27 1.70893 0.00001 0.00000 0.00007 0.00007 1.70900 A28 2.03525 0.00000 0.00000 -0.00002 -0.00002 2.03524 A29 1.63907 -0.00001 0.00000 -0.00012 -0.00012 1.63896 A30 1.71713 0.00000 0.00000 0.00002 0.00002 1.71715 A31 1.75176 0.00002 0.00000 0.00020 0.00020 1.75196 A32 1.75185 0.00002 0.00000 0.00019 0.00019 1.75204 A33 1.85216 0.00000 0.00000 0.00000 0.00000 1.85216 A34 2.29245 0.00001 0.00000 0.00004 0.00004 2.29248 A35 2.13853 -0.00001 0.00000 -0.00004 -0.00004 2.13850 A36 1.64790 -0.00001 0.00000 -0.00012 -0.00012 1.64778 A37 1.87818 0.00000 0.00000 0.00003 0.00003 1.87820 A38 1.55850 0.00001 0.00000 0.00011 0.00011 1.55862 A39 1.88795 0.00000 0.00000 0.00002 0.00002 1.88797 A40 2.10281 0.00001 0.00000 0.00015 0.00015 2.10296 A41 2.21585 -0.00001 0.00000 -0.00017 -0.00017 2.21567 A42 1.87828 0.00000 0.00000 -0.00003 -0.00003 1.87825 A43 1.64779 -0.00001 0.00000 -0.00006 -0.00006 1.64772 A44 1.55839 0.00001 0.00000 0.00016 0.00016 1.55855 A45 1.88800 -0.00001 0.00000 -0.00003 -0.00003 1.88797 A46 2.21573 0.00000 0.00000 -0.00009 -0.00009 2.21565 A47 2.10293 0.00000 0.00000 0.00009 0.00009 2.10302 A48 1.85212 0.00001 0.00000 0.00004 0.00004 1.85216 A49 2.29249 0.00000 0.00000 0.00000 0.00000 2.29249 A50 2.13853 -0.00001 0.00000 -0.00004 -0.00004 2.13849 A51 1.81548 -0.00001 0.00000 0.00000 0.00000 1.81548 A52 1.81575 -0.00002 0.00000 -0.00007 -0.00007 1.81568 A53 1.93225 -0.00001 0.00000 -0.00002 -0.00002 1.93223 D1 -0.00007 0.00000 0.00000 0.00006 0.00006 -0.00001 D2 2.89104 0.00000 0.00000 0.00003 0.00003 2.89107 D3 -2.89108 0.00000 0.00000 -0.00001 -0.00001 -2.89108 D4 0.00003 0.00000 0.00000 -0.00004 -0.00004 -0.00001 D5 0.60071 0.00000 0.00000 -0.00008 -0.00008 0.60063 D6 -2.95067 0.00000 0.00000 -0.00005 -0.00005 -2.95072 D7 -1.13112 0.00000 0.00000 0.00002 0.00002 -1.13110 D8 -2.79281 0.00000 0.00000 -0.00002 -0.00002 -2.79283 D9 -0.06101 0.00000 0.00000 0.00001 0.00001 -0.06100 D10 1.75854 0.00000 0.00000 0.00008 0.00008 1.75862 D11 -0.60063 0.00000 0.00000 -0.00002 -0.00002 -0.60064 D12 2.95071 0.00000 0.00000 0.00002 0.00002 2.95072 D13 1.13122 0.00000 0.00000 -0.00009 -0.00009 1.13113 D14 2.79280 0.00000 0.00000 0.00002 0.00002 2.79282 D15 0.06095 0.00000 0.00000 0.00005 0.00005 0.06100 D16 -1.75854 0.00000 0.00000 -0.00005 -0.00005 -1.75859 D17 0.56519 0.00000 0.00000 -0.00002 -0.00002 0.56517 D18 2.74469 0.00001 0.00000 0.00011 0.00011 2.74480 D19 -1.51656 0.00000 0.00000 0.00000 0.00000 -1.51656 D20 -2.97600 0.00000 0.00000 -0.00006 -0.00006 -2.97606 D21 -0.79650 0.00000 0.00000 0.00007 0.00007 -0.79643 D22 1.22544 0.00000 0.00000 -0.00004 -0.00004 1.22540 D23 -1.20620 0.00000 0.00000 -0.00005 -0.00005 -1.20625 D24 0.97330 0.00000 0.00000 0.00007 0.00007 0.97338 D25 2.99524 0.00000 0.00000 -0.00004 -0.00004 2.99521 D26 0.94972 0.00000 0.00000 -0.00002 -0.00002 0.94970 D27 -0.98152 0.00000 0.00000 0.00000 0.00000 -0.98153 D28 3.05323 0.00000 0.00000 0.00013 0.00013 3.05336 D29 3.06448 0.00000 0.00000 -0.00001 -0.00001 3.06447 D30 1.13323 0.00000 0.00000 0.00000 0.00000 1.13324 D31 -1.11519 0.00000 0.00000 0.00014 0.00014 -1.11505 D32 -1.16552 0.00000 0.00000 -0.00003 -0.00003 -1.16554 D33 -3.09677 0.00000 0.00000 -0.00001 -0.00001 -3.09677 D34 0.93799 0.00000 0.00000 0.00013 0.00013 0.93812 D35 -0.00006 0.00000 0.00000 0.00001 0.00001 -0.00004 D36 2.17559 0.00000 0.00000 -0.00003 -0.00003 2.17556 D37 -2.06205 0.00000 0.00000 0.00010 0.00010 -2.06195 D38 -2.17576 0.00000 0.00000 0.00008 0.00008 -2.17568 D39 -0.00012 0.00000 0.00000 0.00004 0.00004 -0.00008 D40 2.04543 0.00001 0.00000 0.00017 0.00017 2.04560 D41 2.06189 0.00000 0.00000 -0.00005 -0.00005 2.06184 D42 -2.04565 -0.00001 0.00000 -0.00009 -0.00009 -2.04574 D43 -0.00010 0.00000 0.00000 0.00004 0.00004 -0.00006 D44 -0.61919 -0.00001 0.00000 -0.00026 -0.00026 -0.61945 D45 1.57417 -0.00001 0.00000 -0.00024 -0.00024 1.57393 D46 -2.64207 0.00000 0.00000 -0.00011 -0.00011 -2.64218 D47 -0.56514 0.00000 0.00000 0.00004 0.00004 -0.56510 D48 2.97611 0.00000 0.00000 0.00001 0.00001 2.97612 D49 1.20628 0.00000 0.00000 0.00005 0.00005 1.20633 D50 -2.74461 0.00000 0.00000 -0.00010 -0.00010 -2.74470 D51 0.79665 0.00000 0.00000 -0.00013 -0.00013 0.79651 D52 -0.97319 0.00000 0.00000 -0.00009 -0.00009 -0.97328 D53 1.51663 0.00000 0.00000 0.00001 0.00001 1.51664 D54 -1.22529 0.00000 0.00000 -0.00003 -0.00003 -1.22533 D55 -2.99513 0.00000 0.00000 0.00001 0.00001 -2.99512 D56 -1.57413 0.00001 0.00000 0.00023 0.00024 -1.57389 D57 0.61918 0.00001 0.00000 0.00027 0.00027 0.61945 D58 2.64209 0.00000 0.00000 0.00011 0.00011 2.64220 D59 0.98145 -0.00001 0.00000 -0.00009 -0.00009 0.98136 D60 -0.94983 0.00000 0.00000 -0.00003 -0.00003 -0.94986 D61 -3.05345 0.00000 0.00000 -0.00013 -0.00013 -3.05358 D62 -1.13334 0.00000 0.00000 -0.00007 -0.00007 -1.13341 D63 -3.06462 0.00000 0.00000 -0.00001 -0.00001 -3.06463 D64 1.11494 0.00000 0.00000 -0.00011 -0.00011 1.11484 D65 3.09665 0.00000 0.00000 -0.00003 -0.00003 3.09661 D66 1.16536 0.00001 0.00000 0.00003 0.00003 1.16539 D67 -0.93826 0.00000 0.00000 -0.00007 -0.00007 -0.93832 D68 -0.33037 0.00001 0.00000 0.00040 0.00040 -0.32996 D69 0.33030 -0.00001 0.00000 -0.00041 -0.00041 0.32989 D70 -1.83541 0.00000 0.00000 -0.00007 -0.00007 -1.83549 D71 0.08736 0.00000 0.00000 -0.00009 -0.00009 0.08727 D72 2.84580 0.00000 0.00000 -0.00015 -0.00015 2.84565 D73 1.29534 0.00001 0.00000 0.00046 0.00046 1.29579 D74 -3.06508 0.00001 0.00000 0.00044 0.00044 -3.06464 D75 -0.30663 0.00000 0.00000 0.00038 0.00038 -0.30625 D76 -0.14631 0.00000 0.00000 0.00008 0.00008 -0.14623 D77 3.00493 0.00000 0.00000 -0.00039 -0.00039 3.00454 D78 0.00004 0.00000 0.00000 0.00004 0.00004 0.00008 D79 1.76117 -0.00001 0.00000 -0.00005 -0.00005 1.76112 D80 -1.79522 -0.00001 0.00000 -0.00011 -0.00011 -1.79533 D81 -1.76115 0.00001 0.00000 0.00016 0.00016 -1.76099 D82 -0.00002 0.00000 0.00000 0.00006 0.00006 0.00004 D83 2.72677 0.00000 0.00000 0.00001 0.00001 2.72678 D84 1.79543 0.00001 0.00000 0.00013 0.00013 1.79556 D85 -2.72662 0.00000 0.00000 0.00003 0.00003 -2.72659 D86 0.00017 0.00000 0.00000 -0.00002 -0.00002 0.00015 D87 0.65740 -0.00001 0.00000 -0.00017 -0.00017 0.65722 D88 2.31043 -0.00001 0.00000 -0.00024 -0.00024 2.31019 D89 -1.29179 -0.00001 0.00000 -0.00025 -0.00025 -1.29204 D90 1.83553 -0.00001 0.00000 -0.00008 -0.00008 1.83545 D91 -1.29524 -0.00001 0.00000 -0.00044 -0.00044 -1.29569 D92 -0.08732 0.00000 0.00000 -0.00002 -0.00002 -0.08734 D93 3.06509 0.00000 0.00000 -0.00038 -0.00038 3.06471 D94 -2.84587 0.00000 0.00000 0.00008 0.00008 -2.84580 D95 0.30654 0.00000 0.00000 -0.00028 -0.00028 0.30625 D96 -0.65737 0.00001 0.00000 0.00018 0.00018 -0.65719 D97 1.29182 0.00001 0.00000 0.00025 0.00025 1.29207 D98 -2.31021 0.00001 0.00000 0.00015 0.00015 -2.31006 D99 0.14630 0.00000 0.00000 -0.00004 -0.00004 0.14626 D100 -3.00493 0.00000 0.00000 0.00028 0.00028 -3.00465 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000565 0.001800 YES RMS Displacement 0.000108 0.001200 YES Predicted change in Energy=-5.191999D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3962 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3707 -DE/DX = 0.0 ! ! R3 R(1,11) 1.0722 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3708 -DE/DX = 0.0 ! ! R5 R(2,12) 1.0722 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5177 -DE/DX = 0.0 ! ! R7 R(3,7) 1.074 -DE/DX = 0.0 ! ! R8 R(3,16) 2.231 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5602 -DE/DX = 0.0 ! ! R10 R(4,8) 1.0817 -DE/DX = 0.0 ! ! R11 R(4,14) 1.085 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5177 -DE/DX = 0.0 ! ! R13 R(5,9) 1.0817 -DE/DX = 0.0 ! ! R14 R(5,13) 1.085 -DE/DX = 0.0 ! ! R15 R(6,10) 1.074 -DE/DX = 0.0 ! ! R16 R(6,17) 2.231 -DE/DX = 0.0 ! ! R17 R(8,19) 2.3083 -DE/DX = 0.0 ! ! R18 R(9,20) 2.3079 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4808 -DE/DX = 0.0 ! ! R20 R(15,21) 1.3941 -DE/DX = 0.0 ! ! R21 R(15,23) 1.1917 -DE/DX = 0.0 ! ! R22 R(16,17) 1.3702 -DE/DX = 0.0 ! ! R23 R(16,19) 1.065 -DE/DX = 0.0 ! ! R24 R(17,18) 1.4808 -DE/DX = 0.0 ! ! R25 R(17,20) 1.065 -DE/DX = 0.0 ! ! R26 R(18,21) 1.3941 -DE/DX = 0.0 ! ! R27 R(18,22) 1.1917 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.8823 -DE/DX = 0.0 ! ! A2 A(2,1,11) 119.5023 -DE/DX = 0.0 ! ! A3 A(6,1,11) 120.0273 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.8836 -DE/DX = 0.0 ! ! A5 A(1,2,12) 119.501 -DE/DX = 0.0 ! ! A6 A(3,2,12) 120.0286 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.1333 -DE/DX = 0.0 ! ! A8 A(2,3,7) 119.1744 -DE/DX = 0.0 ! ! A9 A(2,3,16) 97.9118 -DE/DX = 0.0 ! ! A10 A(4,3,7) 116.6103 -DE/DX = 0.0 ! ! A11 A(4,3,16) 93.9142 -DE/DX = 0.0 ! ! A12 A(7,3,16) 98.3814 -DE/DX = 0.0 ! ! A13 A(3,4,5) 112.4724 -DE/DX = 0.0 ! ! A14 A(3,4,8) 110.6703 -DE/DX = 0.0 ! ! A15 A(3,4,14) 106.8368 -DE/DX = 0.0 ! ! A16 A(5,4,8) 111.0661 -DE/DX = 0.0 ! ! A17 A(5,4,14) 108.7711 -DE/DX = 0.0 ! ! A18 A(8,4,14) 106.7501 -DE/DX = 0.0 ! ! A19 A(4,5,6) 112.471 -DE/DX = 0.0 ! ! A20 A(4,5,9) 111.0665 -DE/DX = 0.0 ! ! A21 A(4,5,13) 108.772 -DE/DX = 0.0 ! ! A22 A(6,5,9) 110.6682 -DE/DX = 0.0 ! ! A23 A(6,5,13) 106.8392 -DE/DX = 0.0 ! ! A24 A(9,5,13) 106.7502 -DE/DX = 0.0 ! ! A25 A(1,6,5) 120.135 -DE/DX = 0.0 ! ! A26 A(1,6,10) 119.1706 -DE/DX = 0.0 ! ! A27 A(1,6,17) 97.9145 -DE/DX = 0.0 ! ! A28 A(5,6,10) 116.6113 -DE/DX = 0.0 ! ! A29 A(5,6,17) 93.9119 -DE/DX = 0.0 ! ! A30 A(10,6,17) 98.3842 -DE/DX = 0.0 ! ! A31 A(4,8,19) 100.3682 -DE/DX = 0.0 ! ! A32 A(5,9,20) 100.3737 -DE/DX = 0.0 ! ! A33 A(16,15,21) 106.1207 -DE/DX = 0.0 ! ! A34 A(16,15,23) 131.3475 -DE/DX = 0.0 ! ! A35 A(21,15,23) 122.5289 -DE/DX = 0.0 ! ! A36 A(3,16,15) 94.4175 -DE/DX = 0.0 ! ! A37 A(3,16,17) 107.6117 -DE/DX = 0.0 ! ! A38 A(3,16,19) 89.2957 -DE/DX = 0.0 ! ! A39 A(15,16,17) 108.1715 -DE/DX = 0.0 ! ! A40 A(15,16,19) 120.4822 -DE/DX = 0.0 ! ! A41 A(17,16,19) 126.9586 -DE/DX = 0.0 ! ! A42 A(6,17,16) 107.6175 -DE/DX = 0.0 ! ! A43 A(6,17,18) 94.4113 -DE/DX = 0.0 ! ! A44 A(6,17,20) 89.2891 -DE/DX = 0.0 ! ! A45 A(16,17,18) 108.1745 -DE/DX = 0.0 ! ! A46 A(16,17,20) 126.9521 -DE/DX = 0.0 ! ! A47 A(18,17,20) 120.4892 -DE/DX = 0.0 ! ! A48 A(17,18,21) 106.1188 -DE/DX = 0.0 ! ! A49 A(17,18,22) 131.3498 -DE/DX = 0.0 ! ! A50 A(21,18,22) 122.5286 -DE/DX = 0.0 ! ! A51 A(8,19,16) 104.0192 -DE/DX = 0.0 ! ! A52 A(9,20,17) 104.0346 -DE/DX = 0.0 ! ! A53 A(15,21,18) 110.7101 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0039 -DE/DX = 0.0 ! ! D2 D(6,1,2,12) 165.6444 -DE/DX = 0.0 ! ! D3 D(11,1,2,3) -165.6465 -DE/DX = 0.0 ! ! D4 D(11,1,2,12) 0.0018 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 34.4184 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) -169.061 -DE/DX = 0.0 ! ! D7 D(2,1,6,17) -64.8084 -DE/DX = 0.0 ! ! D8 D(11,1,6,5) -160.0161 -DE/DX = 0.0 ! ! D9 D(11,1,6,10) -3.4955 -DE/DX = 0.0 ! ! D10 D(11,1,6,17) 100.7571 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -34.4133 -DE/DX = 0.0 ! ! D12 D(1,2,3,7) 169.0629 -DE/DX = 0.0 ! ! D13 D(1,2,3,16) 64.8142 -DE/DX = 0.0 ! ! D14 D(12,2,3,4) 160.0158 -DE/DX = 0.0 ! ! D15 D(12,2,3,7) 3.4921 -DE/DX = 0.0 ! ! D16 D(12,2,3,16) -100.7567 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 32.3829 -DE/DX = 0.0 ! ! D18 D(2,3,4,8) 157.259 -DE/DX = 0.0 ! ! D19 D(2,3,4,14) -86.8924 -DE/DX = 0.0 ! ! D20 D(7,3,4,5) -170.512 -DE/DX = 0.0 ! ! D21 D(7,3,4,8) -45.6359 -DE/DX = 0.0 ! ! D22 D(7,3,4,14) 70.2127 -DE/DX = 0.0 ! ! D23 D(16,3,4,5) -69.11 -DE/DX = 0.0 ! ! D24 D(16,3,4,8) 55.7662 -DE/DX = 0.0 ! ! D25 D(16,3,4,14) 171.6147 -DE/DX = 0.0 ! ! D26 D(2,3,16,15) 54.4151 -DE/DX = 0.0 ! ! D27 D(2,3,16,17) -56.2372 -DE/DX = 0.0 ! ! D28 D(2,3,16,19) 174.9373 -DE/DX = 0.0 ! ! D29 D(4,3,16,15) 175.5819 -DE/DX = 0.0 ! ! D30 D(4,3,16,17) 64.9296 -DE/DX = 0.0 ! ! D31 D(4,3,16,19) -63.8959 -DE/DX = 0.0 ! ! D32 D(7,3,16,15) -66.7793 -DE/DX = 0.0 ! ! D33 D(7,3,16,17) -177.4316 -DE/DX = 0.0 ! ! D34 D(7,3,16,19) 53.7429 -DE/DX = 0.0 ! ! D35 D(3,4,5,6) -0.0033 -DE/DX = 0.0 ! ! D36 D(3,4,5,9) 124.6521 -DE/DX = 0.0 ! ! D37 D(3,4,5,13) -118.1469 -DE/DX = 0.0 ! ! D38 D(8,4,5,6) -124.6621 -DE/DX = 0.0 ! ! D39 D(8,4,5,9) -0.0067 -DE/DX = 0.0 ! ! D40 D(8,4,5,13) 117.1943 -DE/DX = 0.0 ! ! D41 D(14,4,5,6) 118.1378 -DE/DX = 0.0 ! ! D42 D(14,4,5,9) -117.2069 -DE/DX = 0.0 ! ! D43 D(14,4,5,13) -0.0059 -DE/DX = 0.0 ! ! D44 D(3,4,8,19) -35.4771 -DE/DX = 0.0 ! ! D45 D(5,4,8,19) 90.1931 -DE/DX = 0.0 ! ! D46 D(14,4,8,19) -151.3796 -DE/DX = 0.0 ! ! D47 D(4,5,6,1) -32.3803 -DE/DX = 0.0 ! ! D48 D(4,5,6,10) 170.5188 -DE/DX = 0.0 ! ! D49 D(4,5,6,17) 69.1147 -DE/DX = 0.0 ! ! D50 D(9,5,6,1) -157.2544 -DE/DX = 0.0 ! ! D51 D(9,5,6,10) 45.6447 -DE/DX = 0.0 ! ! D52 D(9,5,6,17) -55.7594 -DE/DX = 0.0 ! ! D53 D(13,5,6,1) 86.8968 -DE/DX = 0.0 ! ! D54 D(13,5,6,10) -70.2042 -DE/DX = 0.0 ! ! D55 D(13,5,6,17) -171.6083 -DE/DX = 0.0 ! ! D56 D(4,5,9,20) -90.1908 -DE/DX = 0.0 ! ! D57 D(6,5,9,20) 35.4763 -DE/DX = 0.0 ! ! D58 D(13,5,9,20) 151.3805 -DE/DX = 0.0 ! ! D59 D(1,6,17,16) 56.233 -DE/DX = 0.0 ! ! D60 D(1,6,17,18) -54.4215 -DE/DX = 0.0 ! ! D61 D(1,6,17,20) -174.9499 -DE/DX = 0.0 ! ! D62 D(5,6,17,16) -64.9355 -DE/DX = 0.0 ! ! D63 D(5,6,17,18) -175.59 -DE/DX = 0.0 ! ! D64 D(5,6,17,20) 63.8816 -DE/DX = 0.0 ! ! D65 D(10,6,17,16) 177.4248 -DE/DX = 0.0 ! ! D66 D(10,6,17,18) 66.7703 -DE/DX = 0.0 ! ! D67 D(10,6,17,20) -53.7581 -DE/DX = 0.0 ! ! D68 D(4,8,19,16) -18.9285 -DE/DX = 0.0 ! ! D69 D(5,9,20,17) 18.9247 -DE/DX = 0.0 ! ! D70 D(21,15,16,3) -105.1615 -DE/DX = 0.0 ! ! D71 D(21,15,16,17) 5.0052 -DE/DX = 0.0 ! ! D72 D(21,15,16,19) 163.0525 -DE/DX = 0.0 ! ! D73 D(23,15,16,3) 74.2172 -DE/DX = 0.0 ! ! D74 D(23,15,16,17) -175.6161 -DE/DX = 0.0 ! ! D75 D(23,15,16,19) -17.5688 -DE/DX = 0.0 ! ! D76 D(16,15,21,18) -8.3831 -DE/DX = 0.0 ! ! D77 D(23,15,21,18) 172.1701 -DE/DX = 0.0 ! ! D78 D(3,16,17,6) 0.0023 -DE/DX = 0.0 ! ! D79 D(3,16,17,18) 100.9077 -DE/DX = 0.0 ! ! D80 D(3,16,17,20) -102.8588 -DE/DX = 0.0 ! ! D81 D(15,16,17,6) -100.9066 -DE/DX = 0.0 ! ! D82 D(15,16,17,18) -0.0012 -DE/DX = 0.0 ! ! D83 D(15,16,17,20) 156.2322 -DE/DX = 0.0 ! ! D84 D(19,16,17,6) 102.8707 -DE/DX = 0.0 ! ! D85 D(19,16,17,18) -156.2239 -DE/DX = 0.0 ! ! D86 D(19,16,17,20) 0.0096 -DE/DX = 0.0 ! ! D87 D(3,16,19,8) 37.666 -DE/DX = 0.0 ! ! D88 D(15,16,19,8) 132.378 -DE/DX = 0.0 ! ! D89 D(17,16,19,8) -74.0141 -DE/DX = 0.0 ! ! D90 D(6,17,18,21) 105.168 -DE/DX = 0.0 ! ! D91 D(6,17,18,22) -74.2121 -DE/DX = 0.0 ! ! D92 D(16,17,18,21) -5.0031 -DE/DX = 0.0 ! ! D93 D(16,17,18,22) 175.6169 -DE/DX = 0.0 ! ! D94 D(20,17,18,21) -163.0566 -DE/DX = 0.0 ! ! D95 D(20,17,18,22) 17.5633 -DE/DX = 0.0 ! ! D96 D(6,17,20,9) -37.6643 -DE/DX = 0.0 ! ! D97 D(16,17,20,9) 74.0161 -DE/DX = 0.0 ! ! D98 D(18,17,20,9) -132.3655 -DE/DX = 0.0 ! ! D99 D(17,18,21,15) 8.3822 -DE/DX = 0.0 ! ! D100 D(22,18,21,15) -172.1697 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.478060 1.096998 0.000000 2 6 0 -1.478110 2.493199 0.000004 3 6 0 -1.041414 3.155335 -1.117955 4 6 0 0.082639 2.575243 -1.956631 5 6 0 0.082628 1.015038 -1.956696 6 6 0 -1.041389 0.434930 -1.118002 7 1 0 -1.202203 4.214427 -1.195433 8 1 0 0.046224 2.964097 -2.965366 9 1 0 0.046089 0.626258 -2.965463 10 1 0 -1.202158 -0.624162 -1.195447 11 1 0 -2.022464 0.568967 0.757892 12 1 0 -2.022532 3.021162 0.757922 13 1 0 1.012685 0.665863 -1.520510 14 1 0 1.012665 2.924355 -1.520316 15 6 0 -3.751522 2.941927 -1.655412 16 6 0 -2.640907 2.480213 -2.519142 17 6 0 -2.640816 1.110061 -2.519155 18 6 0 -3.751333 0.648108 -1.655424 19 1 0 -2.236828 3.120595 -3.268114 20 1 0 -2.236497 0.469853 -3.268127 21 8 0 -4.298470 1.794972 -1.081966 22 8 0 -4.164091 -0.445002 -1.420970 23 8 0 -4.164449 4.034969 -1.420949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396201 0.000000 3 C 2.382695 1.370752 0.000000 4 C 2.906784 2.504214 1.517689 0.000000 5 C 2.504221 2.906809 2.558872 1.560205 0.000000 6 C 1.370746 2.382674 2.720405 2.558843 1.517678 7 H 3.350152 2.113722 1.074026 2.217468 3.530779 8 H 3.821374 3.367307 2.152314 1.081702 2.194897 9 H 3.367283 3.821341 3.315446 2.194908 1.081710 10 H 2.113671 3.350103 3.783707 3.530764 2.217465 11 H 1.072191 2.138547 3.342239 3.978095 3.464012 12 H 2.138528 1.072185 2.121205 3.464013 3.978113 13 H 2.949854 3.443135 3.252514 2.168160 1.084983 14 H 3.443008 2.949784 2.105822 1.084988 2.168153 15 C 3.363448 2.847834 2.771117 3.863416 4.301672 16 C 3.100254 2.774592 2.231029 2.782652 3.143362 17 C 2.774584 3.100180 2.950355 3.143310 2.782541 18 C 2.847754 3.363383 3.730780 4.301618 3.863245 19 H 3.918066 3.413191 2.460367 2.719802 3.396036 20 H 3.413091 3.917877 3.641878 3.395744 2.719452 21 O 3.100408 3.100421 3.529915 4.535193 4.535137 22 O 3.407592 4.226900 4.775495 5.238657 4.522537 23 O 4.226991 3.407723 3.258667 4.522777 5.238766 6 7 8 9 10 6 C 0.000000 7 H 3.783709 0.000000 8 H 3.315470 2.500911 0.000000 9 H 2.152284 4.191205 2.337839 0.000000 10 H 1.074021 4.838589 4.191262 2.500925 0.000000 11 H 2.121191 4.216359 4.886591 4.259761 2.431459 12 H 3.342204 2.431546 4.259798 4.886548 4.216284 13 H 2.105840 4.195678 2.881586 1.738898 2.583672 14 H 3.252419 2.583694 1.738895 2.881661 4.195587 15 C 3.730773 2.886150 4.017380 4.636853 4.407700 16 C 2.950396 2.613345 2.766574 3.294890 3.668693 17 C 2.230964 3.668642 3.294956 2.766354 2.613325 18 C 2.770932 4.407753 4.636938 4.017100 2.885922 19 H 3.642095 2.561820 2.308349 3.394853 4.403373 20 H 2.460191 4.403142 3.394662 2.307871 2.561782 21 O 3.529814 3.931095 4.877542 4.877361 3.930933 22 O 3.258426 5.525751 5.633282 4.610713 2.975904 23 O 4.775517 2.976233 4.611047 5.633246 5.525715 11 12 13 14 15 11 H 0.000000 12 H 2.452195 0.000000 13 H 3.796397 4.466680 0.000000 14 H 4.466553 3.796335 2.258492 0.000000 15 C 3.800607 2.969826 5.281698 4.766134 0.000000 16 C 3.843733 3.378485 4.199746 3.813595 1.480768 17 C 3.378488 3.843672 3.813486 4.199674 2.309860 18 C 2.969738 3.800576 4.765961 5.281594 2.293819 19 H 4.771319 4.032961 4.431610 3.694931 2.219691 20 H 4.032922 4.771166 3.694559 4.431306 3.317725 21 O 3.173069 3.173109 5.447529 5.447551 1.394094 22 O 3.219028 4.620405 5.295558 6.177478 3.420009 23 O 4.620456 3.219176 6.177662 5.295833 1.191731 16 17 18 19 20 16 C 0.000000 17 C 1.370152 0.000000 18 C 2.309905 1.480770 0.000000 19 H 1.065048 2.183207 3.317783 0.000000 20 H 2.183134 1.065035 2.219755 2.650742 0.000000 21 O 2.298379 2.298354 1.394098 3.284340 3.284353 22 O 3.476054 2.438155 1.191733 4.454185 2.822156 23 O 2.438129 3.476004 3.420010 2.822024 4.454112 21 22 23 21 O 0.000000 22 O 2.269464 0.000000 23 O 2.269462 4.479971 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 -0.817374 0.698079 1.433665 2 6 0 -0.817324 -0.698122 1.433669 3 6 0 -1.254020 -1.360258 0.315710 4 6 0 -2.378073 -0.780166 -0.522966 5 6 0 -2.378062 0.780039 -0.523031 6 6 0 -1.254045 1.360147 0.315663 7 1 0 -1.093231 -2.419350 0.238232 8 1 0 -2.341658 -1.169020 -1.531701 9 1 0 -2.341523 1.168819 -1.531798 10 1 0 -1.093276 2.419239 0.238218 11 1 0 -0.272970 1.226110 2.191557 12 1 0 -0.272902 -1.226085 2.191587 13 1 0 -3.308119 1.129214 -0.086845 14 1 0 -3.308099 -1.129278 -0.086651 15 6 0 1.456088 -1.146850 -0.221747 16 6 0 0.345473 -0.685136 -1.085477 17 6 0 0.345382 0.685016 -1.085490 18 6 0 1.455899 1.146969 -0.221759 19 1 0 -0.058606 -1.325518 -1.834449 20 1 0 -0.058937 1.325224 -1.834462 21 8 0 2.003036 0.000105 0.351699 22 8 0 1.868657 2.240079 0.012695 23 8 0 1.869015 -2.239892 0.012716 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2366970 0.8948797 0.6724251 1|1| IMPERIAL COLLEGE-CHWS-144|FOpt|RHF|3-21G|C10H10O3|XW6613|03-Dec-2 015|0||# opt hf/3-21g geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,-1.47806008,1.09699767,0.|C,-1.47811008,2.493198 67,0.000004|C,-1.04141408,3.15533467,-1.117955|C,0.08263892,2.57524267 ,-1.956631|C,0.08262792,1.01503767,-1.956696|C,-1.04138908,0.43492967, -1.118002|H,-1.20220308,4.21442667,-1.195433|H,0.04622392,2.96409667,- 2.965366|H,0.04608892,0.62625767,-2.965463|H,-1.20215808,-0.62416233,- 1.195447|H,-2.02246408,0.56896667,0.757892|H,-2.02253208,3.02116167,0. 757922|H,1.01268492,0.66586267,-1.52051|H,1.01266492,2.92435467,-1.520 316|C,-3.75152208,2.94192667,-1.655412|C,-2.64090708,2.48021267,-2.519 142|C,-2.64081608,1.11006067,-2.519155|C,-3.75133308,0.64810767,-1.655 424|H,-2.23682808,3.12059467,-3.268114|H,-2.23649708,0.46985267,-3.268 127|O,-4.29847008,1.79497167,-1.081966|O,-4.16409108,-0.44500233,-1.42 097|O,-4.16444908,4.03496867,-1.420949||Version=EM64W-G09RevD.01|State =1-A|HF=-605.6103681|RMSD=4.419e-009|RMSF=1.448e-005|Dipole=2.4868339, 0.0001942,-0.8912775|Quadrupole=-3.3831044,-3.3638275,6.746932,0.00029 36,0.3704949,-0.0003571|PG=C01 [X(C10H10O3)]||@ GOD GAVE US TWO ENDS... ONE TO SIT ON... AND THE OTHER TO THINK WITH... YOUR SUCCESS DEPENDS UPON WHICH END YOU USE THE MOST... IT'S A CASE OF HEADS YOU WIN TAILS YOU LOSE. SOURCE UNKNOWN(IT'S JUST AS WELL.) Job cpu time: 0 days 0 hours 0 minutes 13.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 03 16:50:11 2015.