Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5092. 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 21-Mar-2018 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 2\P roduct\Exo\6-31G\MIN(6-31G).chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine po p=full gfprint ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.41762 0.77884 -0.85051 C -0.41774 -0.77875 -0.85068 H -0.45571 1.2313 -1.8599 H -0.45553 -1.23079 -1.8603 O -1.67559 1.15762 -0.25141 O -1.67514 -1.1578 -0.25139 C -2.29471 0.00011 0.33645 H -3.34987 -0.00025 0.02688 H -2.1196 -0.00026 1.42136 C 0.79296 1.30245 -0.02927 C 2.02122 0.67132 -0.6589 C 2.02133 -0.67075 -0.65917 C 0.79327 -1.30238 -0.02978 C 0.69366 -0.77237 1.42411 C 0.69355 0.77185 1.42443 H 0.8184 2.40922 -0.04011 H 2.80156 1.30868 -1.04276 H 2.8018 -1.30778 -1.04334 H 0.81888 -2.40913 -0.0411 H -0.22509 -1.16731 1.89366 H 1.54022 1.15895 2.01705 H -0.22516 1.16647 1.89429 H 1.54028 -1.15961 2.0167 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5576 estimate D2E/DX2 ! ! R2 R(1,3) 1.1068 estimate D2E/DX2 ! ! R3 R(1,5) 1.4439 estimate D2E/DX2 ! ! R4 R(1,10) 1.5537 estimate D2E/DX2 ! ! R5 R(2,4) 1.1068 estimate D2E/DX2 ! ! R6 R(2,6) 1.4436 estimate D2E/DX2 ! ! R7 R(2,13) 1.5539 estimate D2E/DX2 ! ! R8 R(5,7) 1.4383 estimate D2E/DX2 ! ! R9 R(6,7) 1.4388 estimate D2E/DX2 ! ! R10 R(7,8) 1.0996 estimate D2E/DX2 ! ! R11 R(7,9) 1.099 estimate D2E/DX2 ! ! R12 R(10,11) 1.5177 estimate D2E/DX2 ! ! R13 R(10,15) 1.5507 estimate D2E/DX2 ! ! R14 R(10,16) 1.1071 estimate D2E/DX2 ! ! R15 R(11,12) 1.3421 estimate D2E/DX2 ! ! R16 R(11,17) 1.0782 estimate D2E/DX2 ! ! R17 R(12,13) 1.5176 estimate D2E/DX2 ! ! R18 R(12,18) 1.0782 estimate D2E/DX2 ! ! R19 R(13,14) 1.5507 estimate D2E/DX2 ! ! R20 R(13,19) 1.1071 estimate D2E/DX2 ! ! R21 R(14,15) 1.5442 estimate D2E/DX2 ! ! R22 R(14,20) 1.1048 estimate D2E/DX2 ! ! R23 R(14,23) 1.1036 estimate D2E/DX2 ! ! R24 R(15,21) 1.1036 estimate D2E/DX2 ! ! R25 R(15,22) 1.1048 estimate D2E/DX2 ! ! A1 A(2,1,3) 114.1226 estimate D2E/DX2 ! ! A2 A(2,1,5) 105.2066 estimate D2E/DX2 ! ! A3 A(2,1,10) 109.7014 estimate D2E/DX2 ! ! A4 A(3,1,5) 103.9557 estimate D2E/DX2 ! ! A5 A(3,1,10) 111.7826 estimate D2E/DX2 ! ! A6 A(5,1,10) 111.7831 estimate D2E/DX2 ! ! A7 A(1,2,4) 114.1115 estimate D2E/DX2 ! ! A8 A(1,2,6) 105.225 estimate D2E/DX2 ! ! A9 A(1,2,13) 109.6855 estimate D2E/DX2 ! ! A10 A(4,2,6) 103.9868 estimate D2E/DX2 ! ! A11 A(4,2,13) 111.7688 estimate D2E/DX2 ! ! A12 A(6,2,13) 111.779 estimate D2E/DX2 ! ! A13 A(1,5,7) 109.4808 estimate D2E/DX2 ! ! A14 A(2,6,7) 109.4736 estimate D2E/DX2 ! ! A15 A(5,7,6) 107.1763 estimate D2E/DX2 ! ! A16 A(5,7,8) 107.3521 estimate D2E/DX2 ! ! A17 A(5,7,9) 109.583 estimate D2E/DX2 ! ! A18 A(6,7,8) 107.3326 estimate D2E/DX2 ! ! A19 A(6,7,9) 109.5395 estimate D2E/DX2 ! ! A20 A(8,7,9) 115.5197 estimate D2E/DX2 ! ! A21 A(1,10,11) 105.732 estimate D2E/DX2 ! ! A22 A(1,10,15) 109.283 estimate D2E/DX2 ! ! A23 A(1,10,16) 110.4645 estimate D2E/DX2 ! ! A24 A(11,10,15) 107.3673 estimate D2E/DX2 ! ! A25 A(11,10,16) 113.1453 estimate D2E/DX2 ! ! A26 A(15,10,16) 110.6533 estimate D2E/DX2 ! ! A27 A(10,11,12) 114.5824 estimate D2E/DX2 ! ! A28 A(10,11,17) 119.1827 estimate D2E/DX2 ! ! A29 A(12,11,17) 126.2284 estimate D2E/DX2 ! ! A30 A(11,12,13) 114.585 estimate D2E/DX2 ! ! A31 A(11,12,18) 126.2254 estimate D2E/DX2 ! ! A32 A(13,12,18) 119.1831 estimate D2E/DX2 ! ! A33 A(2,13,12) 105.7414 estimate D2E/DX2 ! ! A34 A(2,13,14) 109.2731 estimate D2E/DX2 ! ! A35 A(2,13,19) 110.4563 estimate D2E/DX2 ! ! A36 A(12,13,14) 107.3712 estimate D2E/DX2 ! ! A37 A(12,13,19) 113.1475 estimate D2E/DX2 ! ! A38 A(14,13,19) 110.6558 estimate D2E/DX2 ! ! A39 A(13,14,15) 109.9976 estimate D2E/DX2 ! ! A40 A(13,14,20) 109.2521 estimate D2E/DX2 ! ! A41 A(13,14,23) 109.5263 estimate D2E/DX2 ! ! A42 A(15,14,20) 110.9367 estimate D2E/DX2 ! ! A43 A(15,14,23) 110.5387 estimate D2E/DX2 ! ! A44 A(20,14,23) 106.518 estimate D2E/DX2 ! ! A45 A(10,15,14) 109.9975 estimate D2E/DX2 ! ! A46 A(10,15,21) 109.5238 estimate D2E/DX2 ! ! A47 A(10,15,22) 109.2558 estimate D2E/DX2 ! ! A48 A(14,15,21) 110.5378 estimate D2E/DX2 ! ! A49 A(14,15,22) 110.9374 estimate D2E/DX2 ! ! A50 A(21,15,22) 106.5172 estimate D2E/DX2 ! ! D1 D(3,1,2,4) 0.0215 estimate D2E/DX2 ! ! D2 D(3,1,2,6) -113.322 estimate D2E/DX2 ! ! D3 D(3,1,2,13) 126.2961 estimate D2E/DX2 ! ! D4 D(5,1,2,4) 113.3221 estimate D2E/DX2 ! ! D5 D(5,1,2,6) -0.0214 estimate D2E/DX2 ! ! D6 D(5,1,2,13) -120.4033 estimate D2E/DX2 ! ! D7 D(10,1,2,4) -126.2932 estimate D2E/DX2 ! ! D8 D(10,1,2,6) 120.3633 estimate D2E/DX2 ! ! D9 D(10,1,2,13) -0.0186 estimate D2E/DX2 ! ! D10 D(2,1,5,7) 11.2579 estimate D2E/DX2 ! ! D11 D(3,1,5,7) 131.5196 estimate D2E/DX2 ! ! D12 D(10,1,5,7) -107.7441 estimate D2E/DX2 ! ! D13 D(2,1,10,11) 55.9619 estimate D2E/DX2 ! ! D14 D(2,1,10,15) -59.3215 estimate D2E/DX2 ! ! D15 D(2,1,10,16) 178.713 estimate D2E/DX2 ! ! D16 D(3,1,10,11) -71.6693 estimate D2E/DX2 ! ! D17 D(3,1,10,15) 173.0473 estimate D2E/DX2 ! ! D18 D(3,1,10,16) 51.0818 estimate D2E/DX2 ! ! D19 D(5,1,10,11) 172.2659 estimate D2E/DX2 ! ! D20 D(5,1,10,15) 56.9825 estimate D2E/DX2 ! ! D21 D(5,1,10,16) -64.983 estimate D2E/DX2 ! ! D22 D(1,2,6,7) -11.218 estimate D2E/DX2 ! ! D23 D(4,2,6,7) -131.4896 estimate D2E/DX2 ! ! D24 D(13,2,6,7) 107.7739 estimate D2E/DX2 ! ! D25 D(1,2,13,12) -55.9362 estimate D2E/DX2 ! ! D26 D(1,2,13,14) 59.352 estimate D2E/DX2 ! ! D27 D(1,2,13,19) -178.6911 estimate D2E/DX2 ! ! D28 D(4,2,13,12) 71.6574 estimate D2E/DX2 ! ! D29 D(4,2,13,14) -173.0544 estimate D2E/DX2 ! ! D30 D(4,2,13,19) -51.0975 estimate D2E/DX2 ! ! D31 D(6,2,13,12) -172.2504 estimate D2E/DX2 ! ! D32 D(6,2,13,14) -56.9622 estimate D2E/DX2 ! ! D33 D(6,2,13,19) 64.9947 estimate D2E/DX2 ! ! D34 D(1,5,7,6) -18.4776 estimate D2E/DX2 ! ! D35 D(1,5,7,8) -133.5191 estimate D2E/DX2 ! ! D36 D(1,5,7,9) 100.3073 estimate D2E/DX2 ! ! D37 D(2,6,7,5) 18.4624 estimate D2E/DX2 ! ! D38 D(2,6,7,8) 133.5169 estimate D2E/DX2 ! ! D39 D(2,6,7,9) -100.3507 estimate D2E/DX2 ! ! D40 D(1,10,11,12) -59.0745 estimate D2E/DX2 ! ! D41 D(1,10,11,17) 121.7908 estimate D2E/DX2 ! ! D42 D(15,10,11,12) 57.5136 estimate D2E/DX2 ! ! D43 D(15,10,11,17) -121.6211 estimate D2E/DX2 ! ! D44 D(16,10,11,12) 179.8984 estimate D2E/DX2 ! ! D45 D(16,10,11,17) 0.7637 estimate D2E/DX2 ! ! D46 D(1,10,15,14) 59.5148 estimate D2E/DX2 ! ! D47 D(1,10,15,21) -178.8069 estimate D2E/DX2 ! ! D48 D(1,10,15,22) -62.4865 estimate D2E/DX2 ! ! D49 D(11,10,15,14) -54.7149 estimate D2E/DX2 ! ! D50 D(11,10,15,21) 66.9635 estimate D2E/DX2 ! ! D51 D(11,10,15,22) -176.7161 estimate D2E/DX2 ! ! D52 D(16,10,15,14) -178.6335 estimate D2E/DX2 ! ! D53 D(16,10,15,21) -56.9551 estimate D2E/DX2 ! ! D54 D(16,10,15,22) 59.3653 estimate D2E/DX2 ! ! D55 D(10,11,12,13) -0.0027 estimate D2E/DX2 ! ! D56 D(10,11,12,18) -179.0653 estimate D2E/DX2 ! ! D57 D(17,11,12,13) 179.0608 estimate D2E/DX2 ! ! D58 D(17,11,12,18) -0.0018 estimate D2E/DX2 ! ! D59 D(11,12,13,2) 59.0747 estimate D2E/DX2 ! ! D60 D(11,12,13,14) -57.5086 estimate D2E/DX2 ! ! D61 D(11,12,13,19) -179.9007 estimate D2E/DX2 ! ! D62 D(18,12,13,2) -121.7914 estimate D2E/DX2 ! ! D63 D(18,12,13,14) 121.6253 estimate D2E/DX2 ! ! D64 D(18,12,13,19) -0.7669 estimate D2E/DX2 ! ! D65 D(2,13,14,15) -59.5303 estimate D2E/DX2 ! ! D66 D(2,13,14,20) 62.4679 estimate D2E/DX2 ! ! D67 D(2,13,14,23) 178.7885 estimate D2E/DX2 ! ! D68 D(12,13,14,15) 54.7075 estimate D2E/DX2 ! ! D69 D(12,13,14,20) 176.7057 estimate D2E/DX2 ! ! D70 D(12,13,14,23) -66.9737 estimate D2E/DX2 ! ! D71 D(19,13,14,15) 178.633 estimate D2E/DX2 ! ! D72 D(19,13,14,20) -59.3688 estimate D2E/DX2 ! ! D73 D(19,13,14,23) 56.9518 estimate D2E/DX2 ! ! D74 D(13,14,15,10) 0.005 estimate D2E/DX2 ! ! D75 D(13,14,15,21) -121.0671 estimate D2E/DX2 ! ! D76 D(13,14,15,22) 121.0021 estimate D2E/DX2 ! ! D77 D(20,14,15,10) -120.9873 estimate D2E/DX2 ! ! D78 D(20,14,15,21) 117.9406 estimate D2E/DX2 ! ! D79 D(20,14,15,22) 0.0099 estimate D2E/DX2 ! ! D80 D(23,14,15,10) 121.0809 estimate D2E/DX2 ! ! D81 D(23,14,15,21) 0.0088 estimate D2E/DX2 ! ! D82 D(23,14,15,22) -117.9219 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 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 -0.417616 0.778844 -0.850514 2 6 0 -0.417741 -0.778745 -0.850683 3 1 0 -0.455708 1.231297 -1.859896 4 1 0 -0.455531 -1.230791 -1.860297 5 8 0 -1.675586 1.157619 -0.251414 6 8 0 -1.675136 -1.157803 -0.251392 7 6 0 -2.294710 0.000107 0.336446 8 1 0 -3.349867 -0.000251 0.026876 9 1 0 -2.119601 -0.000257 1.421360 10 6 0 0.792962 1.302452 -0.029273 11 6 0 2.021224 0.671318 -0.658896 12 6 0 2.021333 -0.670745 -0.659168 13 6 0 0.793271 -1.302375 -0.029779 14 6 0 0.693658 -0.772371 1.424112 15 6 0 0.693549 0.771845 1.424425 16 1 0 0.818404 2.409219 -0.040106 17 1 0 2.801559 1.308680 -1.042764 18 1 0 2.801795 -1.307784 -1.043337 19 1 0 0.818881 -2.409125 -0.041103 20 1 0 -0.225085 -1.167311 1.893664 21 1 0 1.540221 1.158951 2.017048 22 1 0 -0.225156 1.166473 1.894289 23 1 0 1.540284 -1.159612 2.016701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557589 0.000000 3 H 1.106805 2.249494 0.000000 4 H 2.249385 1.106840 2.462088 0.000000 5 O 1.443911 2.385540 2.020085 3.127546 0.000000 6 O 2.385562 1.443564 3.127633 2.020232 2.315422 7 C 2.353463 2.353486 3.117960 3.118232 1.438307 8 H 3.158306 3.158089 3.667803 3.667810 2.054586 9 H 2.943665 2.943561 3.879679 3.879770 2.082306 10 C 1.553738 2.543992 2.217075 3.365814 2.482751 11 C 2.448718 2.843944 2.809123 3.345997 3.750858 12 C 2.843659 2.448964 3.345929 2.809131 4.144441 13 C 2.543880 1.553905 3.365824 2.217076 3.492270 14 C 2.969027 2.531786 4.015026 3.509719 3.485049 15 C 2.531814 2.969076 3.509794 4.015014 2.927466 16 H 2.200597 3.514001 2.514458 4.264467 2.798417 17 H 3.268145 3.841631 3.359089 4.210215 4.549053 18 H 3.841328 3.268396 4.210110 3.359096 5.172262 19 H 3.513861 2.200635 4.264418 2.514371 4.357552 20 H 3.369733 2.778406 4.460462 3.761563 3.480031 21 H 3.492924 3.976451 4.361154 4.972695 3.935395 22 H 2.778712 3.369842 3.761816 4.460590 2.589955 23 H 3.976419 3.492966 4.972769 4.361130 4.566807 6 7 8 9 10 6 O 0.000000 7 C 1.438812 0.000000 8 H 2.054771 1.099632 0.000000 9 H 2.082201 1.098955 1.859608 0.000000 10 C 3.491948 3.370990 4.343181 3.504912 0.000000 11 C 4.144251 4.479790 5.456181 4.682404 1.517690 12 C 3.750652 4.479901 5.456190 4.682466 2.408146 13 C 2.482548 3.371381 4.343309 3.505159 2.604827 14 C 2.926953 3.272626 4.347244 2.917292 2.535169 15 C 3.484619 3.272456 4.347239 2.917184 1.550698 16 H 4.357296 3.954376 4.815030 4.071036 1.107112 17 H 5.172099 5.439351 6.379457 5.657123 2.249814 18 H 4.548910 5.439554 6.379494 5.657252 3.446312 19 H 2.798240 3.954920 4.815159 4.071378 3.711686 20 H 2.589209 2.840975 3.822459 2.274704 3.291479 21 H 4.566365 4.344426 5.405321 3.884959 2.183213 22 H 3.479748 2.840834 3.822603 2.274608 2.180630 23 H 3.934867 4.344581 5.405284 3.885009 3.287287 11 12 13 14 15 11 C 0.000000 12 C 1.342063 0.000000 13 C 2.408136 1.517637 0.000000 14 C 2.861047 2.472469 1.550686 0.000000 15 C 2.472459 2.861020 2.535161 1.544216 0.000000 16 H 2.202266 3.363994 3.711693 3.504570 2.200326 17 H 1.078196 2.161949 3.446298 3.854802 3.289213 18 H 2.161928 1.078205 2.249777 3.289257 3.854790 19 H 3.363990 2.202240 1.107104 2.200341 3.504576 20 H 3.865491 3.436557 2.180579 1.104783 2.196452 21 H 2.762214 3.277406 3.287181 2.190490 1.103588 22 H 3.436591 3.865517 3.291571 2.196452 1.104773 23 H 3.277564 2.762367 2.183229 1.103582 2.190497 16 17 18 19 20 16 H 0.000000 17 H 2.479801 0.000000 18 H 4.330869 2.616464 0.000000 19 H 4.818344 4.330867 2.479793 0.000000 20 H 4.197607 4.890165 4.219918 2.524934 0.000000 21 H 2.513180 3.312981 4.128233 4.181804 2.922845 22 H 2.524939 4.219894 4.890197 4.197697 2.333784 23 H 4.181880 4.128390 3.313185 2.513218 1.769668 21 22 23 21 H 0.000000 22 H 1.769656 0.000000 23 H 2.318563 2.922744 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 0.417616 -0.778844 -0.850514 2 6 0 0.417741 0.778745 -0.850683 3 1 0 0.455708 -1.231297 -1.859896 4 1 0 0.455531 1.230791 -1.860297 5 8 0 1.675586 -1.157619 -0.251414 6 8 0 1.675136 1.157803 -0.251392 7 6 0 2.294710 -0.000107 0.336446 8 1 0 3.349867 0.000251 0.026876 9 1 0 2.119601 0.000257 1.421360 10 6 0 -0.792962 -1.302452 -0.029273 11 6 0 -2.021224 -0.671318 -0.658896 12 6 0 -2.021333 0.670745 -0.659168 13 6 0 -0.793271 1.302375 -0.029779 14 6 0 -0.693658 0.772371 1.424112 15 6 0 -0.693549 -0.771845 1.424425 16 1 0 -0.818404 -2.409219 -0.040106 17 1 0 -2.801559 -1.308680 -1.042764 18 1 0 -2.801795 1.307784 -1.043337 19 1 0 -0.818881 2.409125 -0.041103 20 1 0 0.225085 1.167311 1.893664 21 1 0 -1.540221 -1.158951 2.017048 22 1 0 0.225156 -1.166473 1.894289 23 1 0 -1.540284 1.159612 2.016701 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9949017 1.1848527 1.0821203 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 0.789179706389 -1.471802016414 -1.607238693503 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 0.789179706389 -1.471802016414 -1.607238693503 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 0.789179706389 -1.471802016414 -1.607238693503 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 0.789179706389 -1.471802016414 -1.607238693503 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 0.789416246779 1.471614621155 -1.607558057220 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 0.789416246779 1.471614621155 -1.607558057220 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 0.789416246779 1.471614621155 -1.607558057220 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 0.789416246779 1.471614621155 -1.607558057220 0.8000000000D+00 0.1000000000D+01 Atom H3 Shell 9 S 3 bf 31 - 31 0.861163059946 -2.326814282356 -3.514694236968 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H3 Shell 10 S 1 bf 32 - 32 0.861163059946 -2.326814282356 -3.514694236968 0.1612777588D+00 0.1000000000D+01 Atom H4 Shell 11 S 3 bf 33 - 33 0.860829091553 2.325857752745 -3.515452017147 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 12 S 1 bf 34 - 34 0.860829091553 2.325857752745 -3.515452017147 0.1612777588D+00 0.1000000000D+01 Atom O5 Shell 13 S 6 bf 35 - 35 3.166398410834 -2.187583294576 -0.475103767291 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O5 Shell 14 SP 3 bf 36 - 39 3.166398410834 -2.187583294576 -0.475103767291 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O5 Shell 15 SP 1 bf 40 - 43 3.166398410834 -2.187583294576 -0.475103767291 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O5 Shell 16 D 1 bf 44 - 49 3.166398410834 -2.187583294576 -0.475103767291 0.8000000000D+00 0.1000000000D+01 Atom O6 Shell 17 S 6 bf 50 - 50 3.165548516639 2.187930167576 -0.475062193316 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O6 Shell 18 SP 3 bf 51 - 54 3.165548516639 2.187930167576 -0.475062193316 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O6 Shell 19 SP 1 bf 55 - 58 3.165548516639 2.187930167576 -0.475062193316 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O6 Shell 20 D 1 bf 59 - 64 3.165548516639 2.187930167576 -0.475062193316 0.8000000000D+00 0.1000000000D+01 Atom C7 Shell 21 S 6 bf 65 - 65 4.336373454372 -0.000202748081 0.635790637187 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 22 SP 3 bf 66 - 69 4.336373454372 -0.000202748081 0.635790637187 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 23 SP 1 bf 70 - 73 4.336373454372 -0.000202748081 0.635790637187 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 24 D 1 bf 74 - 79 4.336373454372 -0.000202748081 0.635790637187 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 6.330331211643 0.000473553965 0.050788118229 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 26 S 1 bf 81 - 81 6.330331211643 0.000473553965 0.050788118229 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 27 S 3 bf 82 - 82 4.005465401044 0.000485148726 2.685980974920 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 28 S 1 bf 83 - 83 4.005465401044 0.000485148726 2.685980974920 0.1612777588D+00 0.1000000000D+01 Atom C10 Shell 29 S 6 bf 84 - 84 -1.498481285234 -2.461277485101 -0.055318114406 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C10 Shell 30 SP 3 bf 85 - 88 -1.498481285234 -2.461277485101 -0.055318114406 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C10 Shell 31 SP 1 bf 89 - 92 -1.498481285234 -2.461277485101 -0.055318114406 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 32 D 1 bf 93 - 98 -1.498481285234 -2.461277485101 -0.055318114406 0.8000000000D+00 0.1000000000D+01 Atom C11 Shell 33 S 6 bf 99 - 99 -3.819559953127 -1.268606815962 -1.245133151372 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C11 Shell 34 SP 3 bf 100 - 103 -3.819559953127 -1.268606815962 -1.245133151372 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C11 Shell 35 SP 1 bf 104 - 107 -3.819559953127 -1.268606815962 -1.245133151372 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 36 D 1 bf 108 - 113 -3.819559953127 -1.268606815962 -1.245133151372 0.8000000000D+00 0.1000000000D+01 Atom C12 Shell 37 S 6 bf 114 - 114 -3.819765653572 1.267524707139 -1.245647156880 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C12 Shell 38 SP 3 bf 115 - 118 -3.819765653572 1.267524707139 -1.245647156880 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C12 Shell 39 SP 1 bf 119 - 122 -3.819765653572 1.267524707139 -1.245647156880 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 40 D 1 bf 123 - 128 -3.819765653572 1.267524707139 -1.245647156880 0.8000000000D+00 0.1000000000D+01 Atom C13 Shell 41 S 6 bf 129 - 129 -1.499064667728 2.461132168509 -0.056274315829 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C13 Shell 42 SP 3 bf 130 - 133 -1.499064667728 2.461132168509 -0.056274315829 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C13 Shell 43 SP 1 bf 134 - 137 -1.499064667728 2.461132168509 -0.056274315829 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 44 D 1 bf 138 - 143 -1.499064667728 2.461132168509 -0.056274315829 0.8000000000D+00 0.1000000000D+01 Atom C14 Shell 45 S 6 bf 144 - 144 -1.310823488913 1.459569738414 2.691181501238 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C14 Shell 46 SP 3 bf 145 - 148 -1.310823488913 1.459569738414 2.691181501238 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C14 Shell 47 SP 1 bf 149 - 152 -1.310823488913 1.459569738414 2.691181501238 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 48 D 1 bf 153 - 158 -1.310823488913 1.459569738414 2.691181501238 0.8000000000D+00 0.1000000000D+01 Atom C15 Shell 49 S 6 bf 159 - 159 -1.310617830600 -1.458575591628 2.691772985518 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 50 SP 3 bf 160 - 163 -1.310617830600 -1.458575591628 2.691772985518 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 51 SP 1 bf 164 - 167 -1.310617830600 -1.458575591628 2.691772985518 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 52 D 1 bf 168 - 173 -1.310617830600 -1.458575591628 2.691772985518 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 53 S 3 bf 174 - 174 -1.546559928172 -4.552764002714 -0.075789517604 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 54 S 1 bf 175 - 175 -1.546559928172 -4.552764002714 -0.075789517604 0.1612777588D+00 0.1000000000D+01 Atom H17 Shell 55 S 3 bf 176 - 176 -5.294179527868 -2.473046280838 -1.970538542550 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 56 S 1 bf 177 - 177 -5.294179527868 -2.473046280838 -1.970538542550 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 57 S 3 bf 178 - 178 -5.294624957928 2.471354115766 -1.971621355625 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 58 S 1 bf 179 - 179 -5.294624957928 2.471354115766 -1.971621355625 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 59 S 3 bf 180 - 180 -1.547460323329 4.552586571418 -0.077673574558 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 60 S 1 bf 181 - 181 -1.547460323329 4.552586571418 -0.077673574558 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 61 S 3 bf 182 - 182 0.425349249904 2.205897985858 3.578506186387 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 62 S 1 bf 183 - 183 0.425349249904 2.205897985858 3.578506186387 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 63 S 3 bf 184 - 184 -2.910596115660 -2.190099739567 3.811668155567 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 64 S 1 bf 185 - 185 -2.910596115660 -2.190099739567 3.811668155567 0.1612777588D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 0.425482934067 -2.204314627467 3.579687265220 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 0.425482934067 -2.204314627467 3.579687265220 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -2.910714685187 2.191349352288 3.811012420599 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 -2.910714685187 2.191349352288 3.811012420599 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 675.1337357149 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.04D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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=164758057. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.580188217 A.U. after 13 cycles NFock= 13 Conv=0.36D-08 -V/T= 2.0096 ********************************************************************** 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) 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) (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 -- -19.14766 -19.14762 -10.27744 -10.24073 -10.24055 Alpha occ. eigenvalues -- -10.19396 -10.19392 -10.18545 -10.18462 -10.18385 Alpha occ. eigenvalues -- -10.18365 -1.06643 -0.98007 -0.86155 -0.74915 Alpha occ. eigenvalues -- -0.74813 -0.74032 -0.63809 -0.61420 -0.59071 Alpha occ. eigenvalues -- -0.58677 -0.52511 -0.50803 -0.49502 -0.47927 Alpha occ. eigenvalues -- -0.44842 -0.43075 -0.42885 -0.40656 -0.40356 Alpha occ. eigenvalues -- -0.39711 -0.38518 -0.37264 -0.35263 -0.32933 Alpha occ. eigenvalues -- -0.32198 -0.30267 -0.30191 -0.26085 -0.25982 Alpha occ. eigenvalues -- -0.23696 Alpha virt. eigenvalues -- 0.01185 0.07741 0.09620 0.10963 0.12296 Alpha virt. eigenvalues -- 0.13060 0.13837 0.14128 0.15493 0.17104 Alpha virt. eigenvalues -- 0.17111 0.17181 0.19825 0.20077 0.21003 Alpha virt. eigenvalues -- 0.21298 0.22473 0.22575 0.24147 0.24398 Alpha virt. eigenvalues -- 0.25302 0.27976 0.31423 0.34448 0.39526 Alpha virt. eigenvalues -- 0.42256 0.48623 0.49997 0.51480 0.53133 Alpha virt. eigenvalues -- 0.54807 0.55663 0.56264 0.59282 0.59882 Alpha virt. eigenvalues -- 0.60435 0.62276 0.63953 0.64071 0.66158 Alpha virt. eigenvalues -- 0.67633 0.67882 0.71031 0.71287 0.76817 Alpha virt. eigenvalues -- 0.79116 0.80528 0.80984 0.82918 0.83011 Alpha virt. eigenvalues -- 0.83962 0.84421 0.85292 0.85983 0.86570 Alpha virt. eigenvalues -- 0.87997 0.89804 0.91345 0.91365 0.93353 Alpha virt. eigenvalues -- 0.93758 0.94216 0.96162 1.03111 1.03660 Alpha virt. eigenvalues -- 1.07409 1.10336 1.11335 1.16166 1.17374 Alpha virt. eigenvalues -- 1.20406 1.22196 1.25954 1.30553 1.33187 Alpha virt. eigenvalues -- 1.37718 1.39368 1.49005 1.49425 1.53749 Alpha virt. eigenvalues -- 1.58190 1.58973 1.63598 1.64048 1.67745 Alpha virt. eigenvalues -- 1.69804 1.71826 1.73124 1.76150 1.77607 Alpha virt. eigenvalues -- 1.79270 1.82332 1.82696 1.86579 1.89715 Alpha virt. eigenvalues -- 1.92384 1.93216 1.96645 1.99087 2.00904 Alpha virt. eigenvalues -- 2.02533 2.04849 2.05060 2.07257 2.10150 Alpha virt. eigenvalues -- 2.11848 2.12481 2.18818 2.19880 2.20273 Alpha virt. eigenvalues -- 2.23600 2.25155 2.30640 2.35103 2.37162 Alpha virt. eigenvalues -- 2.38503 2.40625 2.42829 2.43781 2.44726 Alpha virt. eigenvalues -- 2.47305 2.53456 2.57483 2.60870 2.66175 Alpha virt. eigenvalues -- 2.66687 2.69715 2.69731 2.73107 2.77431 Alpha virt. eigenvalues -- 2.78657 2.82345 2.87196 2.89517 2.91331 Alpha virt. eigenvalues -- 2.99834 3.15191 3.99738 4.17100 4.18462 Alpha virt. eigenvalues -- 4.26441 4.28141 4.41675 4.42834 4.55712 Alpha virt. eigenvalues -- 4.56500 4.70944 5.02845 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.14766 -19.14762 -10.27744 -10.24073 -10.24055 1 1 C 1S 0.00000 -0.00001 -0.00018 0.75268 -0.64828 2 2S 0.00017 0.00005 -0.00041 0.03765 -0.03383 3 2PX 0.00030 -0.00002 -0.00003 0.00038 -0.00023 4 2PY -0.00013 0.00000 -0.00015 0.00010 0.00003 5 2PZ 0.00013 -0.00001 -0.00002 0.00046 -0.00050 6 3S -0.00202 0.00021 0.00131 -0.01254 0.02579 7 3PX -0.00133 0.00035 0.00063 0.00029 -0.00015 8 3PY 0.00042 0.00010 0.00045 0.00033 0.00523 9 3PZ -0.00045 0.00020 0.00087 -0.00198 0.00525 10 4XX 0.00023 -0.00003 0.00007 -0.00657 0.00540 11 4YY 0.00008 -0.00005 -0.00008 -0.00681 0.00527 12 4ZZ 0.00006 -0.00001 -0.00006 -0.00648 0.00519 13 4XY -0.00009 -0.00001 0.00003 -0.00005 -0.00001 14 4XZ 0.00010 0.00000 0.00013 0.00006 -0.00002 15 4YZ -0.00006 -0.00002 0.00002 0.00012 0.00003 16 2 C 1S -0.00001 0.00000 -0.00018 0.64787 0.75303 17 2S 0.00004 0.00017 -0.00041 0.03220 0.03905 18 2PX -0.00005 0.00030 -0.00003 0.00034 0.00029 19 2PY -0.00001 0.00013 0.00015 -0.00010 0.00001 20 2PZ -0.00002 0.00012 -0.00002 0.00038 0.00056 21 3S 0.00039 -0.00200 0.00131 -0.00856 -0.02737 22 3PX 0.00047 -0.00129 0.00064 0.00026 0.00019 23 3PY -0.00007 -0.00043 -0.00045 -0.00110 0.00512 24 3PZ 0.00024 -0.00043 0.00087 -0.00118 -0.00549 25 4XX -0.00005 0.00023 0.00007 -0.00570 -0.00632 26 4YY -0.00006 0.00008 -0.00008 -0.00595 -0.00623 27 4ZZ -0.00001 0.00006 -0.00006 -0.00563 -0.00609 28 4XY 0.00000 0.00010 -0.00003 0.00005 -0.00001 29 4XZ -0.00001 0.00010 0.00013 0.00005 0.00003 30 4YZ 0.00001 0.00006 -0.00001 -0.00012 0.00001 31 3 H 1S 0.00012 0.00000 0.00004 -0.00018 -0.00012 32 2S 0.00006 0.00006 0.00021 0.00152 -0.00064 33 4 H 1S -0.00001 0.00011 0.00004 -0.00020 0.00009 34 2S 0.00005 0.00006 0.00020 0.00141 0.00085 35 5 O 1S 0.99171 0.04469 -0.00010 -0.00009 0.00019 36 2S 0.02569 0.00121 -0.00013 -0.00021 0.00069 37 2PX -0.00031 -0.00001 -0.00009 0.00009 -0.00005 38 2PY 0.00080 0.00002 -0.00002 0.00000 0.00002 39 2PZ 0.00006 0.00002 -0.00006 0.00005 0.00000 40 3S 0.01308 0.00053 0.00191 0.00185 -0.00575 41 3PX -0.00038 0.00009 0.00062 -0.00077 0.00163 42 3PY 0.00042 0.00014 0.00000 -0.00025 -0.00070 43 3PZ -0.00011 0.00000 0.00038 -0.00032 0.00012 44 4XX -0.00822 -0.00035 -0.00024 -0.00040 0.00049 45 4YY -0.00827 -0.00042 -0.00052 -0.00010 0.00050 46 4ZZ -0.00820 -0.00036 -0.00009 -0.00025 0.00045 47 4XY -0.00001 0.00001 -0.00016 0.00007 -0.00007 48 4XZ -0.00004 -0.00003 -0.00016 -0.00023 0.00025 49 4YZ -0.00003 0.00000 -0.00021 0.00003 -0.00009 50 6 O 1S -0.04468 0.99171 -0.00010 -0.00006 -0.00020 51 2S -0.00111 0.02569 -0.00013 -0.00010 -0.00072 52 2PX 0.00002 -0.00031 -0.00009 0.00008 0.00006 53 2PY 0.00005 -0.00080 0.00002 0.00000 0.00002 54 2PZ 0.00001 0.00006 -0.00006 0.00005 0.00000 55 3S -0.00065 0.01308 0.00191 0.00097 0.00596 56 3PX 0.00012 -0.00037 0.00063 -0.00052 -0.00172 57 3PY -0.00010 -0.00043 0.00000 0.00035 -0.00066 58 3PZ 0.00001 -0.00011 0.00039 -0.00030 -0.00017 59 4XX 0.00039 -0.00822 -0.00024 -0.00033 -0.00054 60 4YY 0.00033 -0.00827 -0.00052 -0.00003 -0.00051 61 4ZZ 0.00038 -0.00820 -0.00009 -0.00018 -0.00048 62 4XY -0.00001 0.00001 0.00016 -0.00006 -0.00008 63 4XZ -0.00003 -0.00004 -0.00016 -0.00019 -0.00029 64 4YZ -0.00001 0.00003 0.00021 -0.00002 -0.00009 65 7 C 1S 0.00002 0.00002 0.99308 0.00006 0.00000 66 2S 0.00022 0.00024 0.04859 -0.00066 -0.00005 67 2PX -0.00011 -0.00013 -0.00073 0.00005 0.00000 68 2PY -0.00030 0.00027 0.00000 0.00001 -0.00017 69 2PZ -0.00013 -0.00015 -0.00049 -0.00005 0.00000 70 3S -0.00198 -0.00217 -0.01443 0.00258 0.00019 71 3PX 0.00037 0.00040 0.00109 -0.00150 -0.00011 72 3PY 0.00082 -0.00075 0.00000 0.00000 0.00002 73 3PZ 0.00045 0.00049 0.00011 -0.00037 -0.00003 74 4XX 0.00008 0.00009 -0.00869 0.00004 0.00000 75 4YY 0.00028 0.00031 -0.00875 -0.00006 0.00000 76 4ZZ 0.00008 0.00009 -0.00872 -0.00012 -0.00001 77 4XY 0.00011 -0.00010 0.00000 0.00000 0.00002 78 4XZ 0.00007 0.00007 -0.00002 0.00020 0.00001 79 4YZ 0.00013 -0.00012 0.00000 0.00000 -0.00003 80 8 H 1S 0.00012 0.00013 -0.00019 -0.00002 0.00000 81 2S 0.00008 0.00008 0.00235 0.00025 0.00002 82 9 H 1S 0.00009 0.00010 -0.00005 -0.00016 -0.00001 83 2S 0.00005 0.00006 0.00298 -0.00034 -0.00003 84 10 C 1S 0.00001 0.00000 0.00006 0.00138 -0.00113 85 2S 0.00005 0.00002 0.00022 -0.00027 0.00060 86 2PX 0.00006 0.00002 0.00000 -0.00005 -0.00024 87 2PY 0.00001 -0.00001 0.00004 -0.00006 0.00005 88 2PZ 0.00002 0.00000 0.00002 -0.00002 0.00026 89 3S 0.00046 -0.00024 -0.00142 0.00385 -0.00709 90 3PX -0.00032 -0.00009 -0.00033 0.00199 -0.00251 91 3PY 0.00018 -0.00011 -0.00080 0.00084 -0.00248 92 3PZ -0.00017 -0.00019 -0.00060 -0.00053 0.00017 93 4XX 0.00000 -0.00002 0.00002 -0.00023 0.00011 94 4YY 0.00003 0.00000 0.00004 -0.00014 0.00023 95 4ZZ 0.00002 0.00000 0.00004 -0.00025 0.00025 96 4XY -0.00003 -0.00001 -0.00003 0.00002 -0.00006 97 4XZ 0.00001 -0.00001 -0.00004 0.00006 -0.00006 98 4YZ 0.00001 -0.00001 -0.00003 0.00004 -0.00001 99 11 C 1S 0.00003 0.00000 -0.00002 -0.00009 0.00007 100 2S 0.00014 -0.00001 -0.00008 -0.00023 0.00017 101 2PX 0.00003 -0.00001 -0.00001 -0.00008 0.00008 102 2PY 0.00000 0.00002 -0.00005 -0.00001 -0.00004 103 2PZ 0.00000 -0.00001 0.00002 -0.00002 0.00011 104 3S -0.00108 0.00035 0.00017 0.00053 0.00053 105 3PX -0.00061 0.00021 0.00030 0.00022 0.00005 106 3PY -0.00017 0.00024 0.00027 -0.00015 0.00074 107 3PZ -0.00017 0.00009 0.00013 0.00006 0.00002 108 4XX 0.00000 0.00000 0.00000 0.00000 -0.00001 109 4YY 0.00004 0.00000 -0.00002 -0.00007 0.00014 110 4ZZ 0.00007 0.00001 -0.00003 -0.00011 0.00010 111 4XY 0.00001 0.00001 0.00000 -0.00001 -0.00004 112 4XZ -0.00001 0.00000 0.00002 -0.00005 0.00007 113 4YZ 0.00001 0.00000 0.00000 -0.00006 0.00003 114 12 C 1S 0.00000 0.00003 -0.00002 -0.00008 -0.00008 115 2S -0.00002 0.00014 -0.00008 -0.00021 -0.00021 116 2PX -0.00001 0.00003 -0.00001 -0.00006 -0.00009 117 2PY -0.00002 0.00000 0.00005 0.00002 -0.00004 118 2PZ -0.00001 0.00000 0.00002 -0.00001 -0.00011 119 3S 0.00044 -0.00105 0.00017 0.00061 -0.00045 120 3PX 0.00026 -0.00058 0.00030 0.00022 -0.00001 121 3PY -0.00025 0.00015 -0.00027 0.00004 0.00075 122 3PZ 0.00011 -0.00016 0.00013 0.00006 -0.00001 123 4XX 0.00000 0.00000 0.00000 0.00000 0.00001 124 4YY -0.00001 0.00004 -0.00002 -0.00004 -0.00014 125 4ZZ 0.00000 0.00007 -0.00003 -0.00010 -0.00012 126 4XY -0.00001 -0.00001 0.00000 0.00001 -0.00004 127 4XZ 0.00000 -0.00001 0.00002 -0.00004 -0.00008 128 4YZ 0.00000 -0.00001 0.00000 0.00006 0.00004 129 13 C 1S 0.00000 0.00001 0.00006 0.00119 0.00132 130 2S 0.00001 0.00005 0.00022 -0.00018 -0.00063 131 2PX 0.00001 0.00006 0.00000 -0.00009 0.00023 132 2PY 0.00001 -0.00001 -0.00004 0.00005 0.00006 133 2PZ 0.00000 0.00002 0.00002 0.00002 -0.00026 134 3S -0.00027 0.00044 -0.00141 0.00275 0.00758 135 3PX -0.00006 -0.00032 -0.00033 0.00159 0.00277 136 3PY 0.00013 -0.00017 0.00080 -0.00046 -0.00257 137 3PZ -0.00018 -0.00019 -0.00060 -0.00050 -0.00025 138 4XX -0.00002 0.00000 0.00002 -0.00021 -0.00015 139 4YY -0.00001 0.00003 0.00004 -0.00011 -0.00025 140 4ZZ 0.00000 0.00002 0.00004 -0.00021 -0.00028 141 4XY 0.00000 0.00003 0.00003 -0.00001 -0.00006 142 4XZ -0.00002 0.00001 -0.00004 0.00005 0.00007 143 4YZ 0.00001 -0.00001 0.00003 -0.00004 -0.00002 144 14 C 1S -0.00002 0.00000 -0.00006 -0.00009 -0.00018 145 2S -0.00006 -0.00004 -0.00014 -0.00017 -0.00047 146 2PX -0.00003 0.00004 -0.00011 -0.00011 -0.00014 147 2PY 0.00002 0.00002 0.00005 0.00005 -0.00004 148 2PZ 0.00001 -0.00004 0.00000 0.00013 0.00028 149 3S 0.00039 0.00016 0.00110 0.00001 0.00067 150 3PX 0.00021 -0.00009 0.00034 0.00041 0.00156 151 3PY -0.00007 0.00011 0.00011 -0.00008 -0.00106 152 3PZ -0.00022 0.00014 -0.00055 -0.00019 -0.00028 153 4XX -0.00004 0.00001 -0.00009 -0.00006 -0.00011 154 4YY -0.00002 0.00000 -0.00007 -0.00008 -0.00015 155 4ZZ -0.00002 -0.00001 -0.00001 -0.00005 -0.00017 156 4XY -0.00001 0.00001 0.00005 -0.00001 -0.00009 157 4XZ 0.00001 -0.00003 0.00002 -0.00004 -0.00006 158 4YZ 0.00001 0.00000 -0.00002 -0.00002 0.00008 159 15 C 1S 0.00000 -0.00002 -0.00006 -0.00011 0.00016 160 2S -0.00003 -0.00006 -0.00014 -0.00024 0.00044 161 2PX 0.00004 -0.00003 -0.00011 -0.00013 0.00013 162 2PY -0.00002 -0.00002 -0.00005 -0.00004 -0.00005 163 2PZ -0.00004 0.00001 0.00000 0.00017 -0.00026 164 3S 0.00012 0.00040 0.00111 0.00011 -0.00066 165 3PX -0.00010 0.00020 0.00034 0.00064 -0.00148 166 3PY -0.00011 0.00006 -0.00011 0.00024 -0.00104 167 3PZ 0.00016 -0.00020 -0.00055 -0.00023 0.00025 168 4XX 0.00002 -0.00004 -0.00009 -0.00007 0.00010 169 4YY 0.00000 -0.00002 -0.00007 -0.00011 0.00013 170 4ZZ 0.00000 -0.00002 -0.00001 -0.00008 0.00016 171 4XY -0.00001 0.00000 -0.00005 0.00002 -0.00008 172 4XZ -0.00003 0.00001 0.00002 -0.00005 0.00006 173 4YZ 0.00000 -0.00001 0.00002 0.00001 0.00008 174 16 H 1S 0.00002 0.00000 0.00001 -0.00015 0.00009 175 2S 0.00004 -0.00001 -0.00023 0.00017 -0.00025 176 17 H 1S 0.00000 0.00002 0.00003 0.00000 0.00002 177 2S -0.00015 0.00009 0.00016 -0.00002 0.00013 178 18 H 1S 0.00002 0.00000 0.00003 0.00001 -0.00002 179 2S 0.00010 -0.00014 0.00016 0.00000 -0.00013 180 19 H 1S 0.00000 0.00002 0.00001 -0.00013 -0.00011 181 2S -0.00001 0.00004 -0.00023 0.00013 0.00027 182 20 H 1S -0.00004 0.00007 -0.00009 0.00000 -0.00017 183 2S -0.00005 -0.00020 -0.00021 -0.00035 -0.00048 184 21 H 1S -0.00004 0.00001 0.00000 0.00003 -0.00008 185 2S -0.00012 0.00009 0.00018 0.00054 -0.00090 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-0.005354 -0.044321 0.002536 4 H -0.034083 0.374885 -0.005354 0.607950 0.002534 -0.044324 5 O 0.219228 -0.031240 -0.044321 0.002534 8.286185 -0.046059 6 O -0.031255 0.219299 0.002536 -0.044324 -0.046059 8.286449 7 C -0.053708 -0.053676 0.005783 0.005780 0.254860 0.254653 8 H 0.002742 0.002734 0.000197 0.000198 -0.034371 -0.034339 9 H 0.002394 0.002396 -0.000562 -0.000563 -0.052559 -0.052575 10 C 0.344431 -0.046612 -0.057179 0.003150 -0.046689 -0.001105 11 C -0.036274 -0.016837 0.001911 0.001165 0.002647 0.000858 12 C -0.016832 -0.036270 0.001161 0.001920 0.000858 0.002647 13 C -0.046617 0.344417 0.003151 -0.057228 -0.001101 -0.046744 14 C -0.024040 -0.025014 0.000035 0.005567 0.000939 -0.002146 15 C -0.025026 -0.024027 0.005564 0.000035 -0.002139 0.000942 16 H -0.035566 0.005104 -0.004830 -0.000130 0.000920 -0.000068 17 H 0.002529 -0.000007 0.000257 0.000006 -0.000059 0.000003 18 H -0.000007 0.002528 0.000006 0.000256 0.000003 -0.000059 19 H 0.005106 -0.035563 -0.000130 -0.004830 -0.000068 0.000923 20 H 0.002705 -0.010023 -0.000033 0.000241 -0.000405 0.010304 21 H 0.004391 0.000180 -0.000132 0.000008 0.000184 -0.000019 22 H -0.010012 0.002702 0.000240 -0.000033 0.010279 -0.000407 23 H 0.000180 0.004390 0.000008 -0.000132 -0.000018 0.000185 7 8 9 10 11 12 1 C -0.053708 0.002742 0.002394 0.344431 -0.036274 -0.016832 2 C -0.053676 0.002734 0.002396 -0.046612 -0.016837 -0.036270 3 H 0.005783 0.000197 -0.000562 -0.057179 0.001911 0.001161 4 H 0.005780 0.000198 -0.000563 0.003150 0.001165 0.001920 5 O 0.254860 -0.034371 -0.052559 -0.046689 0.002647 0.000858 6 O 0.254653 -0.034339 -0.052575 -0.001105 0.000858 0.002647 7 C 4.660993 0.371796 0.347646 0.000731 -0.000136 -0.000137 8 H 0.371796 0.604659 -0.062536 -0.000398 0.000015 0.000015 9 H 0.347646 -0.062536 0.684164 0.002592 -0.000114 -0.000113 10 C 0.000731 -0.000398 0.002592 5.068085 0.343027 -0.049414 11 C -0.000136 0.000015 -0.000114 0.343027 4.984024 0.652726 12 C -0.000137 0.000015 -0.000113 -0.049414 0.652726 4.983911 13 C 0.000738 -0.000398 0.002592 0.008573 -0.049409 0.343035 14 C 0.000532 0.000144 -0.000995 -0.039858 -0.034153 -0.027279 15 C 0.000537 0.000144 -0.000998 0.345138 -0.027287 -0.034148 16 H -0.000360 -0.000002 0.000075 0.369560 -0.033906 0.006466 17 H 0.000001 0.000000 0.000001 -0.044068 0.367387 -0.047082 18 H 0.000001 0.000000 0.000001 0.005332 -0.047092 0.367385 19 H -0.000360 -0.000002 0.000075 -0.000039 0.006467 -0.033907 20 H -0.000876 0.000142 0.000132 0.001511 0.000925 0.005233 21 H 0.000027 -0.000002 0.000003 -0.030137 -0.004726 0.002037 22 H -0.000870 0.000142 0.000129 -0.033165 0.005232 0.000925 23 H 0.000028 -0.000002 0.000003 0.001718 0.002037 -0.004723 13 14 15 16 17 18 1 C -0.046617 -0.024040 -0.025026 -0.035566 0.002529 -0.000007 2 C 0.344417 -0.025014 -0.024027 0.005104 -0.000007 0.002528 3 H 0.003151 0.000035 0.005564 -0.004830 0.000257 0.000006 4 H -0.057228 0.005567 0.000035 -0.000130 0.000006 0.000256 5 O -0.001101 0.000939 -0.002139 0.000920 -0.000059 0.000003 6 O -0.046744 -0.002146 0.000942 -0.000068 0.000003 -0.000059 7 C 0.000738 0.000532 0.000537 -0.000360 0.000001 0.000001 8 H -0.000398 0.000144 0.000144 -0.000002 0.000000 0.000000 9 H 0.002592 -0.000995 -0.000998 0.000075 0.000001 0.000001 10 C 0.008573 -0.039858 0.345138 0.369560 -0.044068 0.005332 11 C -0.049409 -0.034153 -0.027287 -0.033906 0.367387 -0.047092 12 C 0.343035 -0.027279 -0.034148 0.006466 -0.047082 0.367385 13 C 5.068306 0.345097 -0.039874 -0.000038 0.005332 -0.044066 14 C 0.345097 5.092627 0.356049 0.005117 -0.000178 0.003724 15 C -0.039874 0.356049 5.092602 -0.040297 0.003723 -0.000178 16 H -0.000038 0.005117 -0.040297 0.608516 -0.006161 -0.000115 17 H 0.005332 -0.000178 0.003723 -0.006161 0.592856 -0.006088 18 H -0.044066 0.003724 -0.000178 -0.000115 -0.006088 0.592872 19 H 0.369553 -0.040293 0.005117 0.000001 -0.000115 -0.006161 20 H -0.033171 0.360274 -0.034262 -0.000133 0.000021 -0.000204 21 H 0.001717 -0.031216 0.368141 -0.002430 0.000541 -0.000009 22 H 0.001514 -0.034265 0.360275 -0.001192 -0.000204 0.000021 23 H -0.030139 0.368140 -0.031219 -0.000147 -0.000009 0.000541 19 20 21 22 23 1 C 0.005106 0.002705 0.004391 -0.010012 0.000180 2 C -0.035563 -0.010023 0.000180 0.002702 0.004390 3 H -0.000130 -0.000033 -0.000132 0.000240 0.000008 4 H -0.004830 0.000241 0.000008 -0.000033 -0.000132 5 O -0.000068 -0.000405 0.000184 0.010279 -0.000018 6 O 0.000923 0.010304 -0.000019 -0.000407 0.000185 7 C -0.000360 -0.000876 0.000027 -0.000870 0.000028 8 H -0.000002 0.000142 -0.000002 0.000142 -0.000002 9 H 0.000075 0.000132 0.000003 0.000129 0.000003 10 C -0.000039 0.001511 -0.030137 -0.033165 0.001718 11 C 0.006467 0.000925 -0.004726 0.005232 0.002037 12 C -0.033907 0.005233 0.002037 0.000925 -0.004723 13 C 0.369553 -0.033171 0.001717 0.001514 -0.030139 14 C -0.040293 0.360274 -0.031216 -0.034265 0.368140 15 C 0.005117 -0.034262 0.368141 0.360275 -0.031219 16 H 0.000001 -0.000133 -0.002430 -0.001192 -0.000147 17 H -0.000115 0.000021 0.000541 -0.000204 -0.000009 18 H -0.006161 -0.000204 -0.000009 0.000021 0.000541 19 H 0.608528 -0.001191 -0.000147 -0.000133 -0.002432 20 H -0.001191 0.592684 0.004333 -0.010885 -0.035491 21 H -0.000147 0.004333 0.593564 -0.035493 -0.011332 22 H -0.000133 -0.010885 -0.035493 0.592713 0.004333 23 H -0.002432 -0.035491 -0.011332 0.004333 0.593576 Mulliken charges: 1 1 C 0.127466 2 C 0.127598 3 H 0.143060 4 H 0.142984 5 O -0.519608 6 O -0.519701 7 C 0.206017 8 H 0.149123 9 H 0.128812 10 C -0.145185 11 C -0.118486 12 C -0.118412 13 C -0.145240 14 C -0.278807 15 C -0.278813 16 H 0.129616 17 H 0.131315 18 H 0.131311 19 H 0.129602 20 H 0.148171 21 H 0.140517 22 H 0.148154 23 H 0.140507 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.270527 2 C 0.270582 5 O -0.519608 6 O -0.519701 7 C 0.483952 10 C -0.015569 11 C 0.012828 12 C 0.012899 13 C -0.015638 14 C 0.009871 15 C 0.009858 Electronic spatial extent (au): = 1324.6908 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3625 Y= -0.0013 Z= 0.1187 Tot= 1.3677 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.5427 YY= -66.7322 ZZ= -63.3269 XY= -0.0002 XZ= 2.0315 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3246 YY= -1.8649 ZZ= 1.5403 XY= -0.0002 XZ= 2.0315 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 19.2931 YYY= -0.0061 ZZZ= -2.6984 XYY= -9.5736 XXY= 0.0014 XXZ= 1.7907 XZZ= 6.5524 YZZ= -0.0004 YYZ= -2.7114 XYZ= 0.0019 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -845.8526 YYYY= -450.9267 ZZZZ= -383.5061 XXXY= 0.0080 XXXZ= 15.5759 YYYX= 0.0005 YYYZ= 0.0011 ZZZX= -8.5246 ZZZY= 0.0011 XXYY= -233.9884 XXZZ= -209.4007 YYZZ= -136.5667 XXYZ= -0.0013 YYXZ= 4.0924 ZZXY= -0.0033 N-N= 6.751337357149D+02 E-N=-2.515431809068D+03 KE= 4.958035298965D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.147664 29.026790 2 O -19.147620 29.026788 3 O -10.277436 15.889687 4 O -10.240732 15.887619 5 O -10.240551 15.896222 6 O -10.193955 15.894160 7 O -10.193917 15.887435 8 O -10.185449 15.874846 9 O -10.184622 15.888810 10 O -10.183847 15.882929 11 O -10.183652 15.889390 12 O -1.066427 2.259742 13 O -0.980069 2.722420 14 O -0.861546 1.371599 15 O -0.749153 1.541882 16 O -0.748128 1.508420 17 O -0.740319 1.544390 18 O -0.638087 1.723958 19 O -0.614202 1.554752 20 O -0.590711 1.503568 21 O -0.586767 1.470963 22 O -0.525111 0.984588 23 O -0.508032 1.065543 24 O -0.495022 1.515991 25 O -0.479268 1.456408 26 O -0.448416 1.108838 27 O -0.430747 1.554766 28 O -0.428846 1.401322 29 O -0.406564 1.371292 30 O -0.403560 1.311144 31 O -0.397113 1.177335 32 O -0.385184 1.203660 33 O -0.372641 1.538711 34 O -0.352629 1.601576 35 O -0.329334 2.133974 36 O -0.321979 1.647306 37 O -0.302665 1.509751 38 O -0.301906 1.546195 39 O -0.260845 1.627491 40 O -0.259825 2.131448 41 O -0.236955 1.768056 42 V 0.011855 1.423283 43 V 0.077410 0.945502 44 V 0.096195 1.103705 45 V 0.109635 1.074659 46 V 0.122958 1.952008 47 V 0.130599 1.238650 48 V 0.138368 1.343855 49 V 0.141285 1.025174 50 V 0.154928 1.156744 51 V 0.171044 1.275987 52 V 0.171109 1.647615 53 V 0.171809 1.353836 54 V 0.198247 2.053717 55 V 0.200772 1.223692 56 V 0.210032 1.421969 57 V 0.212976 1.703893 58 V 0.224728 1.706502 59 V 0.225745 1.204799 60 V 0.241466 1.600085 61 V 0.243982 1.643671 62 V 0.253022 1.648996 63 V 0.279756 1.702436 64 V 0.314231 2.572376 65 V 0.344479 1.867771 66 V 0.395261 2.122818 67 V 0.422563 2.116534 68 V 0.486231 1.664339 69 V 0.499970 1.951990 70 V 0.514796 1.787191 71 V 0.531332 1.877890 72 V 0.548075 2.567863 73 V 0.556634 2.002765 74 V 0.562639 2.261117 75 V 0.592823 2.311708 76 V 0.598824 2.406553 77 V 0.604350 2.358988 78 V 0.622755 2.207182 79 V 0.639534 2.525630 80 V 0.640707 2.277204 81 V 0.661577 2.342402 82 V 0.676329 2.523136 83 V 0.678817 2.650033 84 V 0.710306 2.396138 85 V 0.712871 2.252035 86 V 0.768171 2.261114 87 V 0.791157 2.058209 88 V 0.805285 2.667755 89 V 0.809840 2.235119 90 V 0.829177 2.504809 91 V 0.830115 2.670096 92 V 0.839622 2.729506 93 V 0.844207 2.728621 94 V 0.852922 2.491978 95 V 0.859826 2.571918 96 V 0.865695 2.696898 97 V 0.879975 2.625988 98 V 0.898038 2.562497 99 V 0.913453 2.659193 100 V 0.913646 2.392007 101 V 0.933527 2.691091 102 V 0.937582 2.787825 103 V 0.942156 2.781155 104 V 0.961624 2.412541 105 V 1.031112 2.556012 106 V 1.036602 2.761532 107 V 1.074093 2.327634 108 V 1.103356 2.818149 109 V 1.113349 3.133850 110 V 1.161661 2.395622 111 V 1.173740 2.571700 112 V 1.204061 2.572515 113 V 1.221959 2.317973 114 V 1.259540 2.509652 115 V 1.305531 2.580267 116 V 1.331868 2.540110 117 V 1.377184 2.968122 118 V 1.393676 2.869724 119 V 1.490048 2.675612 120 V 1.494246 2.633081 121 V 1.537494 2.718297 122 V 1.581905 2.733884 123 V 1.589735 2.703003 124 V 1.635978 2.843401 125 V 1.640482 2.938080 126 V 1.677445 2.901177 127 V 1.698039 2.990675 128 V 1.718264 3.021806 129 V 1.731237 2.966245 130 V 1.761503 3.076947 131 V 1.776066 3.023244 132 V 1.792702 3.069968 133 V 1.823316 3.323466 134 V 1.826963 3.009159 135 V 1.865792 3.321516 136 V 1.897147 3.230558 137 V 1.923843 3.305502 138 V 1.932162 3.385105 139 V 1.966446 3.813312 140 V 1.990865 3.478349 141 V 2.009037 3.688836 142 V 2.025334 3.448486 143 V 2.048493 3.456527 144 V 2.050604 3.711150 145 V 2.072565 3.502843 146 V 2.101500 3.515956 147 V 2.118480 3.565240 148 V 2.124812 3.541730 149 V 2.188180 3.443945 150 V 2.198801 3.723384 151 V 2.202733 3.985687 152 V 2.236004 3.747035 153 V 2.251549 3.643356 154 V 2.306395 3.762305 155 V 2.351030 3.728757 156 V 2.371622 3.810892 157 V 2.385029 3.778460 158 V 2.406252 3.737856 159 V 2.428286 3.970169 160 V 2.437806 3.883017 161 V 2.447257 3.882172 162 V 2.473050 3.927486 163 V 2.534557 3.958988 164 V 2.574826 4.025706 165 V 2.608695 4.255771 166 V 2.661747 4.187962 167 V 2.666869 4.142348 168 V 2.697154 4.222812 169 V 2.697314 4.171396 170 V 2.731067 4.242079 171 V 2.774305 4.458442 172 V 2.786567 4.314654 173 V 2.823453 4.367633 174 V 2.871964 4.586420 175 V 2.895166 4.661590 176 V 2.913309 4.624343 177 V 2.998343 4.599620 178 V 3.151909 5.081342 179 V 3.997378 10.765759 180 V 4.170995 10.159079 181 V 4.184623 10.552495 182 V 4.264406 10.282790 183 V 4.281414 10.292148 184 V 4.416746 10.680601 185 V 4.428339 10.553433 186 V 4.557125 10.557169 187 V 4.564998 10.641559 188 V 4.709437 11.103103 189 V 5.028447 12.111786 Total kinetic energy from orbitals= 4.958035298965D+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 -0.012849443 0.007459403 0.002785192 2 6 -0.012632834 -0.007436185 0.002749921 3 1 0.006819085 -0.006268490 0.006249107 4 1 0.006783844 0.006264102 0.006264321 5 8 -0.003101786 -0.013009719 0.004442273 6 8 -0.003257014 0.013108060 0.004493981 7 6 0.018643467 -0.000154980 -0.023732825 8 1 0.001480770 0.000011193 0.009554045 9 1 -0.007456045 0.000026743 0.000070093 10 6 0.002691463 0.001805732 -0.004827796 11 6 -0.004522568 -0.001310467 0.002524772 12 6 -0.004505991 0.001310364 0.002516304 13 6 0.002631967 -0.001800949 -0.004843479 14 6 -0.003379005 -0.007528708 0.007590895 15 6 -0.003374152 0.007516432 0.007587961 16 1 -0.000220715 -0.008632498 -0.001016187 17 1 0.006944934 -0.000396415 -0.003524008 18 1 0.006942464 0.000401514 -0.003520021 19 1 -0.000214584 0.008627572 -0.001004566 20 1 0.005281545 0.001219176 -0.002931921 21 1 -0.003991606 -0.000769598 -0.004250048 22 1 0.005273327 -0.001214482 -0.002930980 23 1 -0.003987125 0.000772199 -0.004247033 ------------------------------------------------------------------- Cartesian Forces: Max 0.023732825 RMS 0.006543715 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013147140 RMS 0.003036247 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 -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00363 0.00609 0.01172 0.01259 0.01617 Eigenvalues --- 0.01886 0.01898 0.02727 0.03111 0.03629 Eigenvalues --- 0.03938 0.04346 0.04368 0.04909 0.04954 Eigenvalues --- 0.05167 0.05228 0.05501 0.06857 0.07170 Eigenvalues --- 0.07701 0.07765 0.07850 0.07851 0.08374 Eigenvalues --- 0.08432 0.08737 0.09520 0.10108 0.10365 Eigenvalues --- 0.11510 0.11978 0.12057 0.15987 0.15998 Eigenvalues --- 0.16292 0.18922 0.20781 0.23745 0.24146 Eigenvalues --- 0.25428 0.25787 0.27140 0.27712 0.27814 Eigenvalues --- 0.29941 0.32908 0.32909 0.32937 0.32941 Eigenvalues --- 0.33159 0.33160 0.33288 0.33289 0.33723 Eigenvalues --- 0.33798 0.36138 0.36212 0.36213 0.36266 Eigenvalues --- 0.39155 0.39362 0.50939 RFO step: Lambda=-7.80796417D-03 EMin= 3.62620435D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02377040 RMS(Int)= 0.00060505 Iteration 2 RMS(Cart)= 0.00054541 RMS(Int)= 0.00029630 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00029630 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94342 -0.00465 0.00000 -0.01552 -0.01534 2.92807 R2 2.09156 -0.00850 0.00000 -0.02519 -0.02519 2.06636 R3 2.72860 -0.00486 0.00000 -0.01191 -0.01195 2.71665 R4 2.93614 -0.00191 0.00000 -0.00695 -0.00683 2.92930 R5 2.09162 -0.00850 0.00000 -0.02522 -0.02522 2.06640 R6 2.72794 -0.00476 0.00000 -0.01163 -0.01168 2.71626 R7 2.93646 -0.00194 0.00000 -0.00705 -0.00694 2.92952 R8 2.71801 -0.01302 0.00000 -0.03300 -0.03286 2.68515 R9 2.71896 -0.01315 0.00000 -0.03337 -0.03323 2.68573 R10 2.07800 -0.00411 0.00000 -0.01191 -0.01191 2.06609 R11 2.07672 -0.00112 0.00000 -0.00324 -0.00324 2.07348 R12 2.86802 0.00120 0.00000 0.00204 0.00200 2.87001 R13 2.93039 -0.00015 0.00000 0.00127 0.00119 2.93158 R14 2.09214 -0.00862 0.00000 -0.02560 -0.02560 2.06654 R15 2.53613 -0.00453 0.00000 -0.01023 -0.01033 2.52580 R16 2.03750 0.00605 0.00000 0.01634 0.01634 2.05384 R17 2.86792 0.00121 0.00000 0.00207 0.00203 2.86995 R18 2.03751 0.00604 0.00000 0.01633 0.01633 2.05385 R19 2.93037 -0.00014 0.00000 0.00128 0.00120 2.93157 R20 2.09212 -0.00862 0.00000 -0.02559 -0.02559 2.06654 R21 2.91815 0.00359 0.00000 0.01753 0.01729 2.93544 R22 2.08774 -0.00607 0.00000 -0.01789 -0.01789 2.06984 R23 2.08547 -0.00561 0.00000 -0.01647 -0.01647 2.06900 R24 2.08548 -0.00562 0.00000 -0.01648 -0.01648 2.06900 R25 2.08772 -0.00606 0.00000 -0.01787 -0.01787 2.06985 A1 1.99181 -0.00099 0.00000 -0.03062 -0.03175 1.96006 A2 1.83620 -0.00155 0.00000 -0.00040 -0.00056 1.83564 A3 1.91465 0.00026 0.00000 -0.00348 -0.00362 1.91103 A4 1.81437 0.00221 0.00000 0.04230 0.04298 1.85735 A5 1.95097 -0.00289 0.00000 -0.03689 -0.03830 1.91267 A6 1.95098 0.00334 0.00000 0.03589 0.03579 1.98678 A7 1.99162 -0.00100 0.00000 -0.03059 -0.03171 1.95991 A8 1.83652 -0.00156 0.00000 -0.00052 -0.00068 1.83584 A9 1.91437 0.00028 0.00000 -0.00336 -0.00350 1.91088 A10 1.81491 0.00220 0.00000 0.04203 0.04270 1.85761 A11 1.95073 -0.00289 0.00000 -0.03676 -0.03816 1.91257 A12 1.95091 0.00334 0.00000 0.03591 0.03581 1.98672 A13 1.91080 -0.00021 0.00000 -0.00807 -0.00781 1.90299 A14 1.91067 -0.00021 0.00000 -0.00803 -0.00777 1.90291 A15 1.87058 0.00353 0.00000 0.01816 0.01790 1.88848 A16 1.87365 0.00158 0.00000 0.02219 0.02149 1.89514 A17 1.91258 0.00104 0.00000 0.00932 0.00917 1.92176 A18 1.87331 0.00159 0.00000 0.02237 0.02167 1.89498 A19 1.91182 0.00109 0.00000 0.00971 0.00957 1.92139 A20 2.01620 -0.00801 0.00000 -0.07528 -0.07522 1.94098 A21 1.84537 0.00091 0.00000 0.01530 0.01532 1.86069 A22 1.90735 -0.00100 0.00000 -0.00717 -0.00719 1.90016 A23 1.92797 -0.00022 0.00000 -0.01019 -0.01023 1.91774 A24 1.87391 0.00149 0.00000 0.01247 0.01250 1.88641 A25 1.97476 -0.00102 0.00000 -0.01280 -0.01277 1.96199 A26 1.93126 -0.00011 0.00000 0.00328 0.00317 1.93443 A27 1.99984 -0.00018 0.00000 -0.00586 -0.00592 1.99392 A28 2.08013 0.00510 0.00000 0.03285 0.03287 2.11300 A29 2.20310 -0.00491 0.00000 -0.02692 -0.02690 2.17621 A30 1.99989 -0.00018 0.00000 -0.00588 -0.00594 1.99395 A31 2.20305 -0.00491 0.00000 -0.02690 -0.02688 2.17617 A32 2.08014 0.00510 0.00000 0.03285 0.03288 2.11302 A33 1.84554 0.00091 0.00000 0.01524 0.01526 1.86080 A34 1.90718 -0.00100 0.00000 -0.00712 -0.00714 1.90003 A35 1.92783 -0.00021 0.00000 -0.01009 -0.01013 1.91770 A36 1.87398 0.00149 0.00000 0.01245 0.01247 1.88645 A37 1.97480 -0.00102 0.00000 -0.01282 -0.01279 1.96201 A38 1.93131 -0.00012 0.00000 0.00323 0.00312 1.93443 A39 1.91982 -0.00145 0.00000 -0.01046 -0.01047 1.90935 A40 1.90681 0.00013 0.00000 -0.00062 -0.00056 1.90625 A41 1.91159 -0.00081 0.00000 -0.01305 -0.01302 1.89857 A42 1.93621 0.00125 0.00000 0.01242 0.01232 1.94853 A43 1.92926 0.00113 0.00000 0.00996 0.00988 1.93914 A44 1.85909 -0.00024 0.00000 0.00181 0.00168 1.86076 A45 1.91982 -0.00144 0.00000 -0.01044 -0.01045 1.90936 A46 1.91155 -0.00082 0.00000 -0.01308 -0.01304 1.89851 A47 1.90687 0.00013 0.00000 -0.00063 -0.00056 1.90631 A48 1.92925 0.00113 0.00000 0.00997 0.00989 1.93914 A49 1.93622 0.00125 0.00000 0.01242 0.01232 1.94855 A50 1.85908 -0.00024 0.00000 0.00181 0.00167 1.86075 D1 0.00038 -0.00001 0.00000 -0.00026 -0.00026 0.00012 D2 -1.97784 -0.00122 0.00000 -0.03541 -0.03524 -2.01308 D3 2.20428 -0.00443 0.00000 -0.07590 -0.07557 2.12872 D4 1.97784 0.00121 0.00000 0.03528 0.03511 2.01296 D5 -0.00037 0.00000 0.00000 0.00013 0.00013 -0.00024 D6 -2.10143 -0.00320 0.00000 -0.04035 -0.04019 -2.14163 D7 -2.20423 0.00442 0.00000 0.07575 0.07542 -2.12881 D8 2.10074 0.00321 0.00000 0.04060 0.04044 2.14117 D9 -0.00033 0.00001 0.00000 0.00011 0.00011 -0.00021 D10 0.19649 -0.00029 0.00000 -0.00351 -0.00337 0.19312 D11 2.29545 -0.00109 0.00000 -0.01879 -0.01962 2.27583 D12 -1.88049 -0.00144 0.00000 -0.01819 -0.01826 -1.89874 D13 0.97672 -0.00051 0.00000 -0.00048 -0.00033 0.97639 D14 -1.03536 -0.00224 0.00000 -0.01951 -0.01942 -1.05478 D15 3.11913 -0.00130 0.00000 -0.01230 -0.01222 3.10691 D16 -1.25087 0.00280 0.00000 0.07065 0.07015 -1.18071 D17 3.02024 0.00107 0.00000 0.05162 0.05107 3.07131 D18 0.89155 0.00200 0.00000 0.05883 0.05827 0.94982 D19 3.00661 -0.00026 0.00000 0.01829 0.01851 3.02511 D20 0.99453 -0.00199 0.00000 -0.00074 -0.00058 0.99395 D21 -1.13417 -0.00105 0.00000 0.00647 0.00662 -1.12755 D22 -0.19579 0.00027 0.00000 0.00325 0.00312 -0.19267 D23 -2.29493 0.00109 0.00000 0.01866 0.01949 -2.27544 D24 1.88101 0.00144 0.00000 0.01803 0.01810 1.89911 D25 -0.97627 0.00050 0.00000 0.00033 0.00019 -0.97608 D26 1.03589 0.00223 0.00000 0.01932 0.01924 1.05513 D27 -3.11875 0.00129 0.00000 0.01216 0.01208 -3.10667 D28 1.25066 -0.00279 0.00000 -0.07048 -0.06999 1.18067 D29 -3.02037 -0.00106 0.00000 -0.05149 -0.05094 -3.07131 D30 -0.89182 -0.00200 0.00000 -0.05866 -0.05810 -0.94992 D31 -3.00634 0.00026 0.00000 -0.01837 -0.01858 -3.02492 D32 -0.99418 0.00199 0.00000 0.00062 0.00046 -0.99371 D33 1.13437 0.00105 0.00000 -0.00655 -0.00670 1.12767 D34 -0.32249 -0.00046 0.00000 0.00157 0.00140 -0.32110 D35 -2.33035 -0.00480 0.00000 -0.04396 -0.04440 -2.37475 D36 1.75069 0.00343 0.00000 0.02874 0.02886 1.77955 D37 0.32223 0.00046 0.00000 -0.00148 -0.00130 0.32092 D38 2.33031 0.00478 0.00000 0.04393 0.04437 2.37468 D39 -1.75145 -0.00340 0.00000 -0.02838 -0.02850 -1.77995 D40 -1.03104 0.00086 0.00000 0.00287 0.00263 -1.02841 D41 2.12565 0.00019 0.00000 -0.00161 -0.00183 2.12382 D42 1.00380 0.00087 0.00000 0.00802 0.00811 1.01191 D43 -2.12269 0.00019 0.00000 0.00354 0.00365 -2.11904 D44 3.13982 0.00112 0.00000 0.01273 0.01262 -3.13075 D45 0.01333 0.00044 0.00000 0.00826 0.00816 0.02149 D46 1.03873 0.00120 0.00000 0.01523 0.01515 1.05388 D47 -3.12077 0.00115 0.00000 0.01247 0.01252 -3.10824 D48 -1.09060 0.00048 0.00000 0.00689 0.00692 -1.08368 D49 -0.95495 -0.00015 0.00000 -0.00565 -0.00578 -0.96074 D50 1.16873 -0.00020 0.00000 -0.00841 -0.00841 1.16032 D51 -3.08428 -0.00087 0.00000 -0.01398 -0.01402 -3.09830 D52 -3.11774 0.00019 0.00000 -0.00012 -0.00027 -3.11801 D53 -0.99405 0.00015 0.00000 -0.00288 -0.00290 -0.99695 D54 1.03612 -0.00053 0.00000 -0.00845 -0.00850 1.02762 D55 -0.00005 0.00000 0.00000 0.00004 0.00004 0.00000 D56 -3.12528 -0.00084 0.00000 -0.00545 -0.00524 -3.13052 D57 3.12520 0.00084 0.00000 0.00551 0.00530 3.13050 D58 -0.00003 0.00000 0.00000 0.00002 0.00002 -0.00001 D59 1.03105 -0.00086 0.00000 -0.00293 -0.00269 1.02836 D60 -1.00371 -0.00087 0.00000 -0.00810 -0.00819 -1.01190 D61 -3.13986 -0.00112 0.00000 -0.01272 -0.01261 3.13072 D62 -2.12566 -0.00019 0.00000 0.00157 0.00179 -2.12387 D63 2.12276 -0.00019 0.00000 -0.00360 -0.00370 2.11906 D64 -0.01338 -0.00044 0.00000 -0.00822 -0.00813 -0.02151 D65 -1.03900 -0.00119 0.00000 -0.01512 -0.01504 -1.05404 D66 1.09027 -0.00048 0.00000 -0.00679 -0.00681 1.08346 D67 3.12045 -0.00115 0.00000 -0.01235 -0.01240 3.10805 D68 0.95483 0.00015 0.00000 0.00570 0.00584 0.96066 D69 3.08410 0.00087 0.00000 0.01403 0.01407 3.09816 D70 -1.16891 0.00020 0.00000 0.00848 0.00848 -1.16043 D71 3.11773 -0.00019 0.00000 0.00010 0.00025 3.11799 D72 -1.03618 0.00052 0.00000 0.00843 0.00848 -1.02770 D73 0.99400 -0.00015 0.00000 0.00288 0.00290 0.99689 D74 0.00009 0.00000 0.00000 -0.00003 -0.00003 0.00006 D75 -2.11302 0.00123 0.00000 0.01669 0.01673 -2.09629 D76 2.11189 0.00003 0.00000 0.00037 0.00030 2.11218 D77 -2.11163 -0.00003 0.00000 -0.00043 -0.00035 -2.11198 D78 2.05845 0.00120 0.00000 0.01630 0.01641 2.07486 D79 0.00017 0.00000 0.00000 -0.00003 -0.00003 0.00015 D80 2.11326 -0.00123 0.00000 -0.01674 -0.01678 2.09648 D81 0.00015 0.00000 0.00000 -0.00002 -0.00002 0.00013 D82 -2.05813 -0.00120 0.00000 -0.01634 -0.01645 -2.07458 Item Value Threshold Converged? Maximum Force 0.013147 0.000450 NO RMS Force 0.003036 0.000300 NO Maximum Displacement 0.132288 0.001800 NO RMS Displacement 0.023811 0.001200 NO Predicted change in Energy=-4.205675D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.431590 0.774807 -0.821485 2 6 0 -0.431617 -0.774662 -0.821689 3 1 0 -0.413267 1.189922 -1.832932 4 1 0 -0.413188 -1.189370 -1.833325 5 8 0 -1.696223 1.151051 -0.250695 6 8 0 -1.695879 -1.151237 -0.250805 7 6 0 -2.312356 -0.000022 0.310039 8 1 0 -3.369476 -0.000225 0.030996 9 1 0 -2.189605 -0.000236 1.400391 10 6 0 0.793715 1.291963 -0.025210 11 6 0 2.021908 0.668578 -0.665149 12 6 0 2.022029 -0.668017 -0.665399 13 6 0 0.793994 -1.291887 -0.025712 14 6 0 0.697417 -0.776951 1.434461 15 6 0 0.697300 0.776416 1.434766 16 1 0 0.819494 2.384922 -0.050851 17 1 0 2.818952 1.287249 -1.069129 18 1 0 2.819203 -1.286359 -1.069633 19 1 0 0.819964 -2.384833 -0.051794 20 1 0 -0.207836 -1.181083 1.900192 21 1 0 1.545155 1.170598 2.004411 22 1 0 -0.207944 1.180242 1.900787 23 1 0 1.545255 -1.171230 2.004066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.549469 0.000000 3 H 1.093473 2.209647 0.000000 4 H 2.209559 1.093494 2.379292 0.000000 5 O 1.437587 2.373528 2.037391 3.102977 0.000000 6 O 2.373551 1.437385 3.103103 2.037430 2.302288 7 C 2.327657 2.327672 3.100779 3.100871 1.420919 8 H 3.155720 3.155605 3.691862 3.691801 2.050503 9 H 2.937352 2.937329 3.876368 3.876418 2.072431 10 C 1.550121 2.531157 2.176023 3.298925 2.504095 11 C 2.460768 2.850829 2.750562 3.278154 3.772141 12 C 2.850676 2.460930 3.278069 2.750662 4.160094 13 C 2.531113 1.550233 3.298924 2.176066 3.495675 14 C 2.961739 2.522883 3.972161 3.475911 3.505204 15 C 2.522908 2.961737 3.475945 3.972143 2.951285 16 H 2.179807 3.484601 2.474578 4.179986 2.809129 17 H 3.299993 3.857318 3.322666 4.142990 4.590772 18 H 3.857155 3.300173 4.142881 3.322798 5.196220 19 H 3.484556 2.179872 4.179974 2.474601 4.344333 20 H 3.359032 2.761140 4.427198 3.739170 3.504349 21 H 3.471291 3.959609 4.308247 4.912512 3.948723 22 H 2.761369 3.359101 3.739373 4.427277 2.616238 23 H 3.959635 3.471337 4.912576 4.308294 4.580842 6 7 8 9 10 6 O 0.000000 7 C 1.421228 0.000000 8 H 2.050651 1.093329 0.000000 9 H 2.072443 1.097239 1.807578 0.000000 10 C 3.495453 3.380724 4.359480 3.549973 0.000000 11 C 4.159969 4.492645 5.477128 4.738207 1.518746 12 C 3.772032 4.492727 5.477156 4.738278 2.400025 13 C 2.503980 3.380985 4.359597 3.550211 2.583850 14 C 2.950945 3.305553 4.371800 2.989874 2.533834 15 C 3.504897 3.305435 4.371774 2.989748 1.551326 16 H 4.344135 3.953060 4.821110 4.104846 1.093564 17 H 5.196111 5.467129 6.415957 5.730776 2.278459 18 H 4.590719 5.467272 6.416017 5.730907 3.441100 19 H 2.809061 3.953438 4.821267 4.105197 3.676985 20 H 2.615712 2.890068 3.858016 2.360425 3.290324 21 H 4.580526 4.372829 5.423909 3.960318 2.167661 22 H 3.504154 2.889991 3.858096 2.360276 2.173768 23 H 3.948390 4.372941 5.423913 3.960407 3.278733 11 12 13 14 15 11 C 0.000000 12 C 1.336595 0.000000 13 C 2.400015 1.518710 0.000000 14 C 2.872663 2.485131 1.551320 0.000000 15 C 2.485127 2.872627 2.533816 1.553366 0.000000 16 H 2.183804 3.338293 3.676984 3.495496 2.193008 17 H 1.086846 2.149686 3.441092 3.876828 3.321422 18 H 2.149666 1.086848 2.278436 3.321439 3.876793 19 H 3.338291 2.183787 1.093565 2.193001 3.495482 20 H 3.869623 3.437702 2.173718 1.095314 2.206286 21 H 2.757874 3.276553 3.278639 2.199192 1.094866 22 H 3.437742 3.869646 3.290396 2.206296 1.095317 23 H 3.276706 2.758003 2.167706 1.094867 2.199194 16 17 18 19 20 16 H 0.000000 17 H 2.497921 0.000000 18 H 4.302913 2.573608 0.000000 19 H 4.769755 4.302919 2.497919 0.000000 20 H 4.192657 4.906219 4.241923 2.513093 0.000000 21 H 2.495049 3.329086 4.136373 4.170727 2.935003 22 H 2.513121 4.241929 4.906235 4.192723 2.361325 23 H 4.170807 4.136539 3.329238 2.495082 1.756193 21 22 23 21 H 0.000000 22 H 1.756186 0.000000 23 H 2.341828 2.934926 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 0.425899 -0.774823 -0.824520 2 6 0 0.425960 0.774646 -0.824725 3 1 0 0.407566 -1.189938 -1.835967 4 1 0 0.407540 1.189354 -1.836361 5 8 0 1.690523 -1.151095 -0.253731 6 8 0 1.690230 1.151193 -0.253840 7 6 0 2.306682 -0.000036 0.307004 8 1 0 3.363801 0.000144 0.027960 9 1 0 2.183930 0.000180 1.397355 10 6 0 -0.799418 -1.291951 -0.028245 11 6 0 -2.027597 -0.668539 -0.668185 12 6 0 -2.027688 0.668056 -0.668435 13 6 0 -0.799640 1.291898 -0.028748 14 6 0 -0.703075 0.776960 1.431426 15 6 0 -0.702992 -0.776407 1.431730 16 1 0 -0.825222 -2.384911 -0.053887 17 1 0 -2.824655 -1.287193 -1.072165 18 1 0 -2.824849 1.286415 -1.072669 19 1 0 -0.825585 2.384844 -0.054829 20 1 0 0.202188 1.181072 1.897157 21 1 0 -1.550855 -1.170570 2.001376 22 1 0 0.202244 -1.180253 1.897752 23 1 0 -1.550903 1.171258 2.001030 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0131577 1.1749779 1.0761078 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 675.8625040892 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.28D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 2\Product\Exo\6-31G\MIN(6-31G).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000005 0.000134 0.000010 Ang= 0.02 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=164758057. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.584504083 A.U. after 11 cycles NFock= 11 Conv=0.50D-08 -V/T= 2.0093 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 -0.004616394 0.002788751 0.001429904 2 6 -0.004488486 -0.002779334 0.001402583 3 1 0.000664964 -0.000473333 -0.000638830 4 1 0.000652969 0.000468876 -0.000631071 5 8 0.002428320 -0.004989520 0.000404435 6 8 0.002319700 0.005069353 0.000455395 7 6 0.008404037 -0.000100109 -0.007934903 8 1 -0.002129395 0.000002456 0.001953255 9 1 -0.001884897 0.000008681 0.002518552 10 6 0.000832145 0.000373578 -0.001045589 11 6 -0.002325375 0.003869790 0.000510354 12 6 -0.002316045 -0.003865551 0.000499538 13 6 0.000796470 -0.000373942 -0.001051635 14 6 0.000472319 -0.000843895 0.001458151 15 6 0.000472244 0.000844504 0.001456541 16 1 -0.000144654 0.000328129 0.000209203 17 1 0.000589731 -0.000876822 -0.000152034 18 1 0.000588747 0.000876225 -0.000150421 19 1 -0.000142918 -0.000327833 0.000210027 20 1 -0.000182644 0.000442716 -0.000570855 21 1 0.000095798 -0.000519998 0.000121475 22 1 -0.000183166 -0.000442521 -0.000573398 23 1 0.000096531 0.000519801 0.000119324 ------------------------------------------------------------------- Cartesian Forces: Max 0.008404037 RMS 0.002195598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005118825 RMS 0.000928148 Search for a local minimum. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.32D-03 DEPred=-4.21D-03 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 2.89D-01 DXNew= 5.0454D-01 8.6653D-01 Trust test= 1.03D+00 RLast= 2.89D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00365 0.00615 0.01137 0.01261 0.01607 Eigenvalues --- 0.01845 0.01948 0.02881 0.03129 0.03601 Eigenvalues --- 0.04165 0.04407 0.04476 0.04915 0.04916 Eigenvalues --- 0.05176 0.05198 0.05458 0.06579 0.06942 Eigenvalues --- 0.07474 0.07643 0.07770 0.07805 0.08189 Eigenvalues --- 0.08430 0.08832 0.09163 0.10043 0.10241 Eigenvalues --- 0.11750 0.12067 0.12162 0.15552 0.15994 Eigenvalues --- 0.16328 0.19021 0.20794 0.23699 0.24187 Eigenvalues --- 0.25244 0.25776 0.27135 0.27758 0.27800 Eigenvalues --- 0.29964 0.32053 0.32908 0.32924 0.32939 Eigenvalues --- 0.33109 0.33159 0.33252 0.33289 0.33735 Eigenvalues --- 0.34373 0.35006 0.36137 0.36213 0.36264 Eigenvalues --- 0.39361 0.39457 0.51662 RFO step: Lambda=-5.88734413D-04 EMin= 3.65465642D-03 Quartic linear search produced a step of 0.10607. Iteration 1 RMS(Cart)= 0.00891332 RMS(Int)= 0.00008982 Iteration 2 RMS(Cart)= 0.00007403 RMS(Int)= 0.00004008 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92807 0.00058 -0.00163 0.00644 0.00481 2.93288 R2 2.06636 0.00042 -0.00267 0.00220 -0.00047 2.06590 R3 2.71665 -0.00512 -0.00127 -0.01362 -0.01490 2.70175 R4 2.92930 -0.00013 -0.00072 -0.00003 -0.00074 2.92856 R5 2.06640 0.00042 -0.00268 0.00219 -0.00049 2.06592 R6 2.71626 -0.00505 -0.00124 -0.01342 -0.01467 2.70160 R7 2.92952 -0.00016 -0.00074 -0.00014 -0.00086 2.92866 R8 2.68515 -0.00396 -0.00349 -0.01147 -0.01492 2.67023 R9 2.68573 -0.00406 -0.00352 -0.01177 -0.01525 2.67048 R10 2.06609 0.00156 -0.00126 0.00548 0.00422 2.07031 R11 2.07348 0.00229 -0.00034 0.00759 0.00724 2.08073 R12 2.87001 -0.00169 0.00021 -0.00622 -0.00601 2.86401 R13 2.93158 0.00115 0.00013 0.00431 0.00443 2.93601 R14 2.06654 0.00032 -0.00272 0.00187 -0.00084 2.06569 R15 2.52580 0.00265 -0.00110 0.00541 0.00431 2.53011 R16 2.05384 -0.00001 0.00173 -0.00054 0.00120 2.05504 R17 2.86995 -0.00169 0.00022 -0.00619 -0.00598 2.86397 R18 2.05385 -0.00001 0.00173 -0.00054 0.00119 2.05504 R19 2.93157 0.00115 0.00013 0.00433 0.00444 2.93601 R20 2.06654 0.00032 -0.00271 0.00187 -0.00084 2.06570 R21 2.93544 0.00055 0.00183 0.00094 0.00273 2.93817 R22 2.06984 -0.00025 -0.00190 -0.00029 -0.00219 2.06766 R23 2.06900 -0.00005 -0.00175 0.00035 -0.00140 2.06760 R24 2.06900 -0.00005 -0.00175 0.00035 -0.00140 2.06760 R25 2.06985 -0.00026 -0.00190 -0.00029 -0.00219 2.06766 A1 1.96006 -0.00020 -0.00337 -0.00308 -0.00656 1.95350 A2 1.83564 -0.00052 -0.00006 -0.00249 -0.00259 1.83305 A3 1.91103 0.00026 -0.00038 0.00168 0.00128 1.91231 A4 1.85735 0.00069 0.00456 0.00827 0.01291 1.87026 A5 1.91267 0.00002 -0.00406 0.00246 -0.00177 1.91090 A6 1.98678 -0.00027 0.00380 -0.00715 -0.00336 1.98342 A7 1.95991 -0.00020 -0.00336 -0.00301 -0.00648 1.95343 A8 1.83584 -0.00053 -0.00007 -0.00257 -0.00269 1.83315 A9 1.91088 0.00027 -0.00037 0.00175 0.00136 1.91224 A10 1.85761 0.00068 0.00453 0.00815 0.01276 1.87038 A11 1.91257 0.00002 -0.00405 0.00252 -0.00170 1.91088 A12 1.98672 -0.00028 0.00380 -0.00714 -0.00335 1.98337 A13 1.90299 -0.00003 -0.00083 -0.00120 -0.00199 1.90100 A14 1.90291 -0.00003 -0.00082 -0.00116 -0.00195 1.90096 A15 1.88848 0.00106 0.00190 0.00313 0.00496 1.89344 A16 1.89514 0.00030 0.00228 0.00475 0.00689 1.90203 A17 1.92176 0.00033 0.00097 0.00505 0.00596 1.92772 A18 1.89498 0.00030 0.00230 0.00479 0.00695 1.90193 A19 1.92139 0.00035 0.00101 0.00518 0.00615 1.92754 A20 1.94098 -0.00226 -0.00798 -0.02226 -0.03022 1.91077 A21 1.86069 -0.00064 0.00162 -0.00651 -0.00489 1.85579 A22 1.90016 0.00007 -0.00076 0.00002 -0.00073 1.89942 A23 1.91774 0.00024 -0.00108 0.00239 0.00130 1.91904 A24 1.88641 0.00004 0.00133 -0.00067 0.00065 1.88706 A25 1.96199 0.00033 -0.00135 0.00449 0.00314 1.96513 A26 1.93443 -0.00006 0.00034 -0.00008 0.00024 1.93467 A27 1.99392 0.00013 -0.00063 0.00298 0.00234 1.99626 A28 2.11300 0.00102 0.00349 0.00494 0.00842 2.12142 A29 2.17621 -0.00116 -0.00285 -0.00798 -0.01083 2.16537 A30 1.99395 0.00013 -0.00063 0.00296 0.00233 1.99628 A31 2.17617 -0.00115 -0.00285 -0.00796 -0.01082 2.16535 A32 2.11302 0.00102 0.00349 0.00493 0.00842 2.12143 A33 1.86080 -0.00064 0.00162 -0.00656 -0.00495 1.85585 A34 1.90003 0.00007 -0.00076 0.00007 -0.00068 1.89935 A35 1.91770 0.00024 -0.00107 0.00240 0.00133 1.91903 A36 1.88645 0.00004 0.00132 -0.00069 0.00064 1.88709 A37 1.96201 0.00033 -0.00136 0.00448 0.00313 1.96514 A38 1.93443 -0.00006 0.00033 -0.00008 0.00023 1.93466 A39 1.90935 0.00012 -0.00111 0.00218 0.00107 1.91042 A40 1.90625 -0.00025 -0.00006 -0.00452 -0.00458 1.90168 A41 1.89857 0.00035 -0.00138 0.00601 0.00463 1.90321 A42 1.94853 -0.00018 0.00131 -0.00534 -0.00405 1.94448 A43 1.93914 -0.00030 0.00105 -0.00280 -0.00177 1.93737 A44 1.86076 0.00028 0.00018 0.00470 0.00487 1.86563 A45 1.90936 0.00012 -0.00111 0.00217 0.00106 1.91043 A46 1.89851 0.00035 -0.00138 0.00604 0.00466 1.90317 A47 1.90631 -0.00025 -0.00006 -0.00454 -0.00460 1.90171 A48 1.93914 -0.00030 0.00105 -0.00279 -0.00176 1.93738 A49 1.94855 -0.00018 0.00131 -0.00534 -0.00406 1.94449 A50 1.86075 0.00028 0.00018 0.00470 0.00487 1.86562 D1 0.00012 -0.00001 -0.00003 -0.00007 -0.00010 0.00002 D2 -2.01308 -0.00041 -0.00374 -0.00677 -0.01048 -2.02357 D3 2.12872 0.00008 -0.00802 0.00234 -0.00564 2.12308 D4 2.01296 0.00041 0.00372 0.00678 0.01049 2.02345 D5 -0.00024 0.00000 0.00001 0.00009 0.00010 -0.00014 D6 -2.14163 0.00050 -0.00426 0.00919 0.00495 -2.13668 D7 -2.12881 -0.00009 0.00800 -0.00232 0.00564 -2.12317 D8 2.14117 -0.00049 0.00429 -0.00901 -0.00474 2.13643 D9 -0.00021 0.00000 0.00001 0.00009 0.00010 -0.00011 D10 0.19312 -0.00002 -0.00036 0.00648 0.00612 0.19924 D11 2.27583 -0.00018 -0.00208 0.00567 0.00347 2.27930 D12 -1.89874 0.00016 -0.00194 0.01011 0.00814 -1.89060 D13 0.97639 0.00008 -0.00004 -0.00060 -0.00061 0.97577 D14 -1.05478 0.00034 -0.00206 0.00362 0.00157 -1.05321 D15 3.10691 0.00022 -0.00130 0.00221 0.00093 3.10785 D16 -1.18071 0.00014 0.00744 0.00051 0.00790 -1.17282 D17 3.07131 0.00040 0.00542 0.00473 0.01008 3.08139 D18 0.94982 0.00029 0.00618 0.00332 0.00944 0.95926 D19 3.02511 -0.00057 0.00196 -0.00708 -0.00510 3.02001 D20 0.99395 -0.00031 -0.00006 -0.00286 -0.00292 0.99103 D21 -1.12755 -0.00042 0.00070 -0.00426 -0.00356 -1.13110 D22 -0.19267 0.00001 0.00033 -0.00665 -0.00631 -0.19898 D23 -2.27544 0.00018 0.00207 -0.00582 -0.00363 -2.27907 D24 1.89911 -0.00016 0.00192 -0.01025 -0.00830 1.89081 D25 -0.97608 -0.00008 0.00002 0.00047 0.00046 -0.97562 D26 1.05513 -0.00034 0.00204 -0.00377 -0.00174 1.05339 D27 -3.10667 -0.00023 0.00128 -0.00232 -0.00106 -3.10773 D28 1.18067 -0.00014 -0.00742 -0.00048 -0.00785 1.17282 D29 -3.07131 -0.00040 -0.00540 -0.00472 -0.01005 -3.08136 D30 -0.94992 -0.00028 -0.00616 -0.00327 -0.00937 -0.95929 D31 -3.02492 0.00057 -0.00197 0.00700 0.00502 -3.01991 D32 -0.99371 0.00031 0.00005 0.00276 0.00281 -0.99090 D33 1.12767 0.00043 -0.00071 0.00421 0.00350 1.13117 D34 -0.32110 -0.00026 0.00015 -0.01209 -0.01199 -0.33309 D35 -2.37475 -0.00136 -0.00471 -0.02212 -0.02692 -2.40167 D36 1.77955 0.00102 0.00306 -0.00083 0.00227 1.78182 D37 0.32092 0.00026 -0.00014 0.01215 0.01206 0.33299 D38 2.37468 0.00136 0.00471 0.02215 0.02695 2.40163 D39 -1.77995 -0.00101 -0.00302 0.00098 -0.00208 -1.78203 D40 -1.02841 -0.00003 0.00028 -0.00059 -0.00035 -1.02876 D41 2.12382 0.00013 -0.00019 0.00559 0.00539 2.12921 D42 1.01191 -0.00027 0.00086 -0.00427 -0.00340 1.00851 D43 -2.11904 -0.00011 0.00039 0.00192 0.00233 -2.11671 D44 -3.13075 -0.00010 0.00134 -0.00191 -0.00059 -3.13133 D45 0.02149 0.00006 0.00087 0.00427 0.00515 0.02664 D46 1.05388 -0.00043 0.00161 -0.00338 -0.00178 1.05210 D47 -3.10824 -0.00051 0.00133 -0.00171 -0.00037 -3.10862 D48 -1.08368 -0.00012 0.00073 0.00475 0.00548 -1.07819 D49 -0.96074 0.00027 -0.00061 0.00465 0.00403 -0.95671 D50 1.16032 0.00019 -0.00089 0.00632 0.00544 1.16576 D51 -3.09830 0.00058 -0.00149 0.01278 0.01129 -3.08701 D52 -3.11801 -0.00014 -0.00003 -0.00045 -0.00049 -3.11850 D53 -0.99695 -0.00021 -0.00031 0.00122 0.00091 -0.99604 D54 1.02762 0.00018 -0.00090 0.00768 0.00677 1.03439 D55 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D56 -3.13052 0.00015 -0.00056 0.00636 0.00578 -3.12474 D57 3.13050 -0.00015 0.00056 -0.00636 -0.00577 3.12474 D58 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 D59 1.02836 0.00004 -0.00029 0.00063 0.00038 1.02874 D60 -1.01190 0.00027 -0.00087 0.00429 0.00341 -1.00849 D61 3.13072 0.00010 -0.00134 0.00194 0.00062 3.13134 D62 -2.12387 -0.00013 0.00019 -0.00558 -0.00538 -2.12924 D63 2.11906 0.00010 -0.00039 -0.00192 -0.00235 2.11671 D64 -0.02151 -0.00006 -0.00086 -0.00427 -0.00514 -0.02665 D65 -1.05404 0.00043 -0.00160 0.00344 0.00185 -1.05219 D66 1.08346 0.00012 -0.00072 -0.00466 -0.00538 1.07807 D67 3.10805 0.00051 -0.00132 0.00179 0.00047 3.10852 D68 0.96066 -0.00027 0.00062 -0.00463 -0.00400 0.95666 D69 3.09816 -0.00058 0.00149 -0.01273 -0.01124 3.08693 D70 -1.16043 -0.00019 0.00090 -0.00628 -0.00538 -1.16582 D71 3.11799 0.00014 0.00003 0.00045 0.00050 3.11848 D72 -1.02770 -0.00018 0.00090 -0.00765 -0.00674 -1.03444 D73 0.99689 0.00021 0.00031 -0.00119 -0.00089 0.99600 D74 0.00006 0.00000 0.00000 -0.00002 -0.00002 0.00003 D75 -2.09629 -0.00033 0.00177 -0.00718 -0.00540 -2.10169 D76 2.11218 -0.00036 0.00003 -0.00773 -0.00771 2.10448 D77 -2.11198 0.00036 -0.00004 0.00765 0.00762 -2.10436 D78 2.07486 0.00003 0.00174 0.00049 0.00224 2.07710 D79 0.00015 0.00000 0.00000 -0.00006 -0.00007 0.00008 D80 2.09648 0.00033 -0.00178 0.00711 0.00532 2.10180 D81 0.00013 0.00000 0.00000 -0.00006 -0.00006 0.00007 D82 -2.07458 -0.00003 -0.00175 -0.00061 -0.00236 -2.07694 Item Value Threshold Converged? Maximum Force 0.005119 0.000450 NO RMS Force 0.000928 0.000300 NO Maximum Displacement 0.059368 0.001800 NO RMS Displacement 0.008928 0.001200 NO Predicted change in Energy=-3.390034D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.431874 0.776106 -0.825105 2 6 0 -0.431833 -0.775908 -0.825350 3 1 0 -0.405315 1.184512 -1.838831 4 1 0 -0.405232 -1.183922 -1.839244 5 8 0 -1.689050 1.146646 -0.253910 6 8 0 -1.688805 -1.146810 -0.254145 7 6 0 -2.291731 -0.000124 0.310304 8 1 0 -3.358879 -0.000257 0.062412 9 1 0 -2.168969 -0.000316 1.404511 10 6 0 0.790664 1.295034 -0.026500 11 6 0 2.014085 0.669706 -0.666146 12 6 0 2.014188 -0.669171 -0.666403 13 6 0 0.790890 -1.294941 -0.026998 14 6 0 0.691551 -0.777651 1.434656 15 6 0 0.691446 0.777161 1.434955 16 1 0 0.815923 2.387581 -0.051219 17 1 0 2.819304 1.279006 -1.069861 18 1 0 2.819515 -1.278173 -1.070354 19 1 0 0.816317 -2.387475 -0.052136 20 1 0 -0.218563 -1.177223 1.892055 21 1 0 1.535170 1.169274 2.010706 22 1 0 -0.218686 1.176442 1.892581 23 1 0 1.535288 -1.169864 2.010321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552013 0.000000 3 H 1.093225 2.207054 0.000000 4 H 2.207011 1.093236 2.368434 0.000000 5 O 1.429704 2.367139 2.039946 3.097260 0.000000 6 O 2.367166 1.429623 3.097360 2.039969 2.293457 7 C 2.313169 2.313173 3.095271 3.095289 1.413027 8 H 3.155595 3.155527 3.707012 3.706938 2.050311 9 H 2.931129 2.931120 3.877313 3.877323 2.072729 10 C 1.549728 2.534060 2.174195 3.295669 2.494537 11 C 2.453428 2.845639 2.737464 3.265760 3.756411 12 C 2.845563 2.453503 3.265688 2.737538 4.145034 13 C 2.534040 1.549779 3.295653 2.174228 3.487540 14 C 2.963573 2.523811 3.971009 3.476552 3.495917 15 C 2.523831 2.963572 3.476563 3.971011 2.942031 16 H 2.180080 3.487669 2.476763 4.176588 2.802836 17 H 3.298936 3.853875 3.316386 4.129843 4.583509 18 H 3.853796 3.299025 4.129758 3.316485 5.183964 19 H 3.487651 2.180113 4.176572 2.476788 4.336772 20 H 3.353200 2.755146 4.419522 3.735971 3.488247 21 H 3.473567 3.961824 4.310991 4.911701 3.940126 22 H 2.755274 3.353244 3.736084 4.419574 2.601977 23 H 3.961838 3.473585 4.911719 4.311028 4.570483 6 7 8 9 10 6 O 0.000000 7 C 1.413157 0.000000 8 H 2.050351 1.095561 0.000000 9 H 2.072715 1.101073 1.793632 0.000000 10 C 3.487433 3.360362 4.347917 3.533433 0.000000 11 C 4.144982 4.465667 5.463368 4.715346 1.515567 12 C 3.756361 4.465705 5.463374 4.715384 2.400956 13 C 2.494479 3.360487 4.347962 3.533558 2.589975 14 C 2.941840 3.281568 4.346651 2.964410 2.537878 15 C 3.495757 3.281518 4.346652 2.964350 1.553669 16 H 4.336676 3.935651 4.810784 4.090328 1.093119 17 H 5.183920 5.446441 6.410031 5.713322 2.281281 18 H 4.583492 5.446509 6.410053 5.713392 3.439079 19 H 2.802801 3.935832 4.810841 4.090511 3.682688 20 H 2.601674 2.861036 3.820265 2.329569 3.288076 21 H 4.570318 4.347877 5.395865 3.931419 2.172627 22 H 3.488149 2.861019 3.820334 2.329501 2.171571 23 H 3.939938 4.347922 5.395850 3.931458 3.283112 11 12 13 14 15 11 C 0.000000 12 C 1.338877 0.000000 13 C 2.400949 1.515548 0.000000 14 C 2.873554 2.485073 1.553670 0.000000 15 C 2.485065 2.873540 2.537874 1.554812 0.000000 16 H 2.182848 3.340363 3.682687 3.498855 2.194917 17 H 1.087479 2.146249 3.439074 3.876826 3.324716 18 H 2.146237 1.087480 2.281270 3.324730 3.876810 19 H 3.340361 2.182840 1.093119 2.194915 3.498851 20 H 3.865263 3.433512 2.171547 1.094156 2.203786 21 H 2.764862 3.282720 3.283069 2.198646 1.094126 22 H 3.433531 3.865283 3.288124 2.203793 1.094160 23 H 3.282794 2.764939 2.172657 1.094126 2.198641 16 17 18 19 20 16 H 0.000000 17 H 2.506015 0.000000 18 H 4.300090 2.557179 0.000000 19 H 4.775056 4.300094 2.506017 0.000000 20 H 4.189785 4.902514 4.244523 2.513079 0.000000 21 H 2.500624 3.339301 4.139138 4.174030 2.931843 22 H 2.513092 4.244522 4.902528 4.189828 2.353665 23 H 4.174068 4.139224 3.339390 2.500644 1.757849 21 22 23 21 H 0.000000 22 H 1.757844 0.000000 23 H 2.339138 2.931797 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 0.425727 -0.776057 -0.827397 2 6 0 0.425761 0.775957 -0.827502 3 1 0 0.398126 -1.184369 -1.841133 4 1 0 0.398157 1.184064 -1.841331 5 8 0 1.683460 -1.146709 -0.257504 6 8 0 1.683325 1.146747 -0.257530 7 6 0 2.286765 -0.000019 0.306206 8 1 0 3.353662 0.000085 0.057240 9 1 0 2.165105 0.000079 1.400537 10 6 0 -0.796030 -1.294999 -0.027607 11 6 0 -2.020066 -0.669554 -0.665964 12 6 0 -2.020104 0.669323 -0.666099 13 6 0 -0.796132 1.294976 -0.027871 14 6 0 -0.695345 0.777549 1.433636 15 6 0 -0.695315 -0.777263 1.433794 16 1 0 -0.821367 -2.387542 -0.052400 17 1 0 -2.825721 -1.278779 -1.068922 18 1 0 -2.825809 1.278401 -1.069183 19 1 0 -0.821533 2.387514 -0.052883 20 1 0 0.215249 1.177036 1.890153 21 1 0 -1.538477 -1.169388 2.010359 22 1 0 0.215258 -1.176629 1.890466 23 1 0 -1.538483 1.169750 2.010186 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115756 1.1830158 1.0837272 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 677.1207587044 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.21D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 2\Product\Exo\6-31G\MIN(6-31G).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000042 -0.000672 0.000013 Ang= -0.08 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=164758057. 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. Integral accuracy reduced to 1.0D-05 until final iterations. DSYEVD-2 returned Info= 18191 IAlg= 4 N= 189 NDim= 189 NE2= 3407097 trying DSYEV. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.584850673 A.U. after 10 cycles NFock= 10 Conv=0.37D-08 -V/T= 2.0092 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 -0.000830869 0.001271137 0.000985158 2 6 -0.000772424 -0.001270444 0.000972114 3 1 -0.000133778 0.000279627 -0.000623805 4 1 -0.000138099 -0.000282285 -0.000619421 5 8 0.000570086 -0.001231947 -0.000667502 6 8 0.000527129 0.001269943 -0.000648411 7 6 -0.000263703 -0.000048420 -0.000575820 8 1 -0.000838684 0.000004009 0.000010166 9 1 0.000035711 0.000005981 0.000815245 10 6 0.001112645 -0.000594061 -0.000411838 11 6 0.000023581 0.001063583 0.000235177 12 6 0.000029788 -0.001060103 0.000231517 13 6 0.001094811 0.000593474 -0.000413007 14 6 0.000143611 0.000260620 -0.000115483 15 6 0.000141759 -0.000258998 -0.000115458 16 1 -0.000148181 0.000599836 0.000171957 17 1 -0.000185744 -0.000433614 0.000044569 18 1 -0.000186466 0.000432765 0.000044994 19 1 -0.000147418 -0.000599428 0.000171829 20 1 -0.000332620 -0.000113244 0.000194487 21 1 0.000315550 -0.000008618 0.000061077 22 1 -0.000332433 0.000112561 0.000192916 23 1 0.000315749 0.000007627 0.000059540 ------------------------------------------------------------------- Cartesian Forces: Max 0.001271137 RMS 0.000559771 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000835478 RMS 0.000280857 Search for a local minimum. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.47D-04 DEPred=-3.39D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 8.47D-02 DXNew= 8.4853D-01 2.5412D-01 Trust test= 1.02D+00 RLast= 8.47D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00365 0.00616 0.01128 0.01279 0.01609 Eigenvalues --- 0.01831 0.01970 0.02799 0.03131 0.03616 Eigenvalues --- 0.04183 0.04407 0.04465 0.04929 0.04972 Eigenvalues --- 0.05201 0.05205 0.05545 0.06555 0.06886 Eigenvalues --- 0.07451 0.07645 0.07760 0.07798 0.08198 Eigenvalues --- 0.08457 0.08763 0.08872 0.10194 0.10269 Eigenvalues --- 0.11830 0.12033 0.12238 0.14977 0.15985 Eigenvalues --- 0.16309 0.19024 0.20786 0.23677 0.24182 Eigenvalues --- 0.25476 0.25786 0.27276 0.27764 0.27811 Eigenvalues --- 0.30076 0.32618 0.32908 0.32938 0.32942 Eigenvalues --- 0.33111 0.33159 0.33255 0.33289 0.33733 Eigenvalues --- 0.34292 0.35730 0.36101 0.36213 0.36756 Eigenvalues --- 0.38178 0.39342 0.51234 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.62109642D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.02920 -0.02920 Iteration 1 RMS(Cart)= 0.00479087 RMS(Int)= 0.00000756 Iteration 2 RMS(Cart)= 0.00001005 RMS(Int)= 0.00000095 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000095 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93288 0.00083 0.00014 0.00307 0.00321 2.93609 R2 2.06590 0.00068 -0.00001 0.00187 0.00186 2.06775 R3 2.70175 -0.00043 -0.00043 -0.00196 -0.00240 2.69935 R4 2.92856 0.00083 -0.00002 0.00295 0.00293 2.93149 R5 2.06592 0.00068 -0.00001 0.00186 0.00185 2.06776 R6 2.70160 -0.00040 -0.00043 -0.00188 -0.00231 2.69929 R7 2.92866 0.00081 -0.00003 0.00290 0.00288 2.93153 R8 2.67023 -0.00013 -0.00044 -0.00131 -0.00175 2.66848 R9 2.67048 -0.00017 -0.00045 -0.00144 -0.00189 2.66859 R10 2.07031 0.00081 0.00012 0.00257 0.00270 2.07301 R11 2.08073 0.00081 0.00021 0.00279 0.00300 2.08372 R12 2.86401 -0.00029 -0.00018 -0.00110 -0.00127 2.86273 R13 2.93601 0.00016 0.00013 0.00072 0.00085 2.93686 R14 2.06569 0.00059 -0.00002 0.00158 0.00155 2.06725 R15 2.53011 0.00053 0.00013 0.00127 0.00139 2.53150 R16 2.05504 -0.00040 0.00003 -0.00092 -0.00089 2.05415 R17 2.86397 -0.00029 -0.00017 -0.00108 -0.00126 2.86271 R18 2.05504 -0.00040 0.00003 -0.00092 -0.00089 2.05415 R19 2.93601 0.00016 0.00013 0.00072 0.00085 2.93686 R20 2.06570 0.00059 -0.00002 0.00158 0.00155 2.06725 R21 2.93817 -0.00005 0.00008 -0.00017 -0.00009 2.93808 R22 2.06766 0.00040 -0.00006 0.00097 0.00091 2.06856 R23 2.06760 0.00027 -0.00004 0.00063 0.00058 2.06818 R24 2.06760 0.00027 -0.00004 0.00063 0.00059 2.06818 R25 2.06766 0.00040 -0.00006 0.00097 0.00091 2.06857 A1 1.95350 0.00017 -0.00019 -0.00119 -0.00138 1.95212 A2 1.83305 -0.00040 -0.00008 -0.00169 -0.00177 1.83128 A3 1.91231 -0.00015 0.00004 -0.00051 -0.00048 1.91183 A4 1.87026 -0.00020 0.00038 -0.00145 -0.00108 1.86918 A5 1.91090 -0.00011 -0.00005 -0.00090 -0.00095 1.90995 A6 1.98342 0.00070 -0.00010 0.00574 0.00565 1.98906 A7 1.95343 0.00017 -0.00019 -0.00115 -0.00134 1.95209 A8 1.83315 -0.00041 -0.00008 -0.00175 -0.00183 1.83132 A9 1.91224 -0.00014 0.00004 -0.00048 -0.00044 1.91180 A10 1.87038 -0.00020 0.00037 -0.00152 -0.00115 1.86923 A11 1.91088 -0.00011 -0.00005 -0.00088 -0.00093 1.90995 A12 1.98337 0.00070 -0.00010 0.00576 0.00567 1.98904 A13 1.90100 0.00083 -0.00006 0.00362 0.00357 1.90457 A14 1.90096 0.00084 -0.00006 0.00365 0.00359 1.90455 A15 1.89344 -0.00081 0.00014 -0.00299 -0.00284 1.89060 A16 1.90203 0.00032 0.00020 0.00255 0.00275 1.90478 A17 1.92772 0.00014 0.00017 0.00031 0.00048 1.92820 A18 1.90193 0.00033 0.00020 0.00262 0.00282 1.90475 A19 1.92754 0.00015 0.00018 0.00041 0.00059 1.92812 A20 1.91077 -0.00014 -0.00088 -0.00281 -0.00370 1.90707 A21 1.85579 0.00005 -0.00014 0.00013 -0.00001 1.85578 A22 1.89942 0.00021 -0.00002 0.00136 0.00134 1.90076 A23 1.91904 -0.00010 0.00004 -0.00031 -0.00027 1.91877 A24 1.88706 -0.00025 0.00002 -0.00166 -0.00164 1.88542 A25 1.96513 0.00014 0.00009 0.00199 0.00208 1.96721 A26 1.93467 -0.00004 0.00001 -0.00144 -0.00143 1.93324 A27 1.99626 0.00005 0.00007 0.00037 0.00044 1.99671 A28 2.12142 0.00024 0.00025 0.00223 0.00247 2.12389 A29 2.16537 -0.00029 -0.00032 -0.00258 -0.00290 2.16247 A30 1.99628 0.00005 0.00007 0.00037 0.00043 1.99671 A31 2.16535 -0.00029 -0.00032 -0.00257 -0.00289 2.16246 A32 2.12143 0.00024 0.00025 0.00222 0.00247 2.12390 A33 1.85585 0.00005 -0.00014 0.00010 -0.00004 1.85580 A34 1.89935 0.00021 -0.00002 0.00140 0.00138 1.90073 A35 1.91903 -0.00010 0.00004 -0.00030 -0.00026 1.91876 A36 1.88709 -0.00025 0.00002 -0.00168 -0.00166 1.88543 A37 1.96514 0.00014 0.00009 0.00198 0.00207 1.96721 A38 1.93466 -0.00004 0.00001 -0.00144 -0.00143 1.93323 A39 1.91042 0.00009 0.00003 0.00036 0.00039 1.91081 A40 1.90168 0.00003 -0.00013 0.00082 0.00068 1.90236 A41 1.90321 -0.00006 0.00014 -0.00098 -0.00084 1.90237 A42 1.94448 -0.00007 -0.00012 0.00031 0.00019 1.94467 A43 1.93737 -0.00005 -0.00005 -0.00152 -0.00157 1.93580 A44 1.86563 0.00006 0.00014 0.00102 0.00117 1.86680 A45 1.91043 0.00009 0.00003 0.00036 0.00039 1.91081 A46 1.90317 -0.00006 0.00014 -0.00095 -0.00082 1.90235 A47 1.90171 0.00003 -0.00013 0.00080 0.00067 1.90237 A48 1.93738 -0.00005 -0.00005 -0.00153 -0.00158 1.93580 A49 1.94449 -0.00007 -0.00012 0.00030 0.00018 1.94467 A50 1.86562 0.00006 0.00014 0.00103 0.00117 1.86679 D1 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D2 -2.02357 0.00038 -0.00031 0.00336 0.00305 -2.02052 D3 2.12308 -0.00013 -0.00016 -0.00222 -0.00239 2.12069 D4 2.02345 -0.00038 0.00031 -0.00331 -0.00300 2.02044 D5 -0.00014 0.00000 0.00000 0.00007 0.00007 -0.00007 D6 -2.13668 -0.00051 0.00014 -0.00551 -0.00537 -2.14205 D7 -2.12317 0.00013 0.00016 0.00226 0.00243 -2.12074 D8 2.13643 0.00052 -0.00014 0.00564 0.00550 2.14193 D9 -0.00011 0.00000 0.00000 0.00006 0.00006 -0.00005 D10 0.19924 0.00000 0.00018 -0.00107 -0.00090 0.19834 D11 2.27930 -0.00011 0.00010 -0.00399 -0.00389 2.27541 D12 -1.89060 0.00006 0.00024 -0.00255 -0.00231 -1.89291 D13 0.97577 -0.00001 -0.00002 -0.00027 -0.00029 0.97548 D14 -1.05321 0.00015 0.00005 0.00093 0.00097 -1.05224 D15 3.10785 0.00013 0.00003 0.00203 0.00206 3.10990 D16 -1.17282 -0.00005 0.00023 0.00214 0.00237 -1.17045 D17 3.08139 0.00011 0.00029 0.00334 0.00363 3.08502 D18 0.95926 0.00010 0.00028 0.00444 0.00471 0.96397 D19 3.02001 -0.00018 -0.00015 0.00084 0.00070 3.02070 D20 0.99103 -0.00002 -0.00009 0.00204 0.00196 0.99298 D21 -1.13110 -0.00004 -0.00010 0.00315 0.00304 -1.12806 D22 -0.19898 0.00000 -0.00018 0.00095 0.00077 -0.19821 D23 -2.27907 0.00010 -0.00011 0.00388 0.00378 -2.27530 D24 1.89081 -0.00006 -0.00024 0.00244 0.00220 1.89301 D25 -0.97562 0.00001 0.00001 0.00019 0.00020 -0.97542 D26 1.05339 -0.00015 -0.00005 -0.00103 -0.00108 1.05231 D27 -3.10773 -0.00013 -0.00003 -0.00210 -0.00213 -3.10986 D28 1.17282 0.00005 -0.00023 -0.00213 -0.00236 1.17046 D29 -3.08136 -0.00011 -0.00029 -0.00334 -0.00363 -3.08500 D30 -0.95929 -0.00009 -0.00027 -0.00441 -0.00469 -0.96398 D31 -3.01991 0.00018 0.00015 -0.00089 -0.00074 -3.02065 D32 -0.99090 0.00002 0.00008 -0.00210 -0.00202 -0.99292 D33 1.13117 0.00004 0.00010 -0.00317 -0.00307 1.12810 D34 -0.33309 0.00015 -0.00035 0.00232 0.00197 -0.33112 D35 -2.40167 0.00003 -0.00079 -0.00056 -0.00135 -2.40301 D36 1.78182 -0.00009 0.00007 0.00111 0.00117 1.78299 D37 0.33299 -0.00015 0.00035 -0.00227 -0.00192 0.33107 D38 2.40163 -0.00004 0.00079 0.00057 0.00135 2.40298 D39 -1.78203 0.00010 -0.00006 -0.00099 -0.00106 -1.78309 D40 -1.02876 -0.00012 -0.00001 -0.00031 -0.00032 -1.02908 D41 2.12921 -0.00009 0.00016 -0.00148 -0.00132 2.12789 D42 1.00851 0.00004 -0.00010 0.00052 0.00042 1.00893 D43 -2.11671 0.00007 0.00007 -0.00065 -0.00058 -2.11729 D44 -3.13133 -0.00010 -0.00002 -0.00117 -0.00119 -3.13253 D45 0.02664 -0.00008 0.00015 -0.00234 -0.00219 0.02444 D46 1.05210 0.00000 -0.00005 -0.00042 -0.00047 1.05163 D47 -3.10862 -0.00005 -0.00001 -0.00267 -0.00268 -3.11130 D48 -1.07819 0.00001 0.00016 -0.00152 -0.00136 -1.07956 D49 -0.95671 -0.00004 0.00012 -0.00040 -0.00028 -0.95699 D50 1.16576 -0.00009 0.00016 -0.00265 -0.00249 1.16327 D51 -3.08701 -0.00004 0.00033 -0.00150 -0.00117 -3.08818 D52 -3.11850 -0.00002 -0.00001 -0.00082 -0.00084 -3.11934 D53 -0.99604 -0.00006 0.00003 -0.00307 -0.00305 -0.99908 D54 1.03439 -0.00001 0.00020 -0.00193 -0.00173 1.03265 D55 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D56 -3.12474 0.00003 0.00017 -0.00125 -0.00108 -3.12582 D57 3.12474 -0.00002 -0.00017 0.00126 0.00109 3.12583 D58 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D59 1.02874 0.00012 0.00001 0.00032 0.00033 1.02907 D60 -1.00849 -0.00004 0.00010 -0.00053 -0.00044 -1.00892 D61 3.13134 0.00011 0.00002 0.00117 0.00119 3.13253 D62 -2.12924 0.00009 -0.00016 0.00149 0.00133 -2.12791 D63 2.11671 -0.00007 -0.00007 0.00064 0.00057 2.11729 D64 -0.02665 0.00008 -0.00015 0.00234 0.00220 -0.02445 D65 -1.05219 0.00000 0.00005 0.00047 0.00052 -1.05167 D66 1.07807 0.00000 -0.00016 0.00159 0.00143 1.07951 D67 3.10852 0.00005 0.00001 0.00273 0.00274 3.11125 D68 0.95666 0.00004 -0.00012 0.00043 0.00031 0.95697 D69 3.08693 0.00004 -0.00033 0.00155 0.00122 3.08815 D70 -1.16582 0.00009 -0.00016 0.00268 0.00253 -1.16329 D71 3.11848 0.00002 0.00001 0.00084 0.00085 3.11933 D72 -1.03444 0.00001 -0.00020 0.00196 0.00176 -1.03267 D73 0.99600 0.00006 -0.00003 0.00309 0.00307 0.99907 D74 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00002 D75 -2.10169 0.00005 -0.00016 0.00190 0.00175 -2.09995 D76 2.10448 0.00005 -0.00022 0.00142 0.00119 2.10567 D77 -2.10436 -0.00005 0.00022 -0.00148 -0.00125 -2.10562 D78 2.07710 0.00000 0.00007 0.00044 0.00051 2.07761 D79 0.00008 0.00000 0.00000 -0.00004 -0.00004 0.00004 D80 2.10180 -0.00005 0.00016 -0.00196 -0.00181 2.09999 D81 0.00007 0.00000 0.00000 -0.00004 -0.00004 0.00003 D82 -2.07694 0.00000 -0.00007 -0.00053 -0.00059 -2.07754 Item Value Threshold Converged? Maximum Force 0.000835 0.000450 NO RMS Force 0.000281 0.000300 YES Maximum Displacement 0.027382 0.001800 NO RMS Displacement 0.004788 0.001200 NO Predicted change in Energy=-3.094469D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.433325 0.776964 -0.822835 2 6 0 -0.433244 -0.776747 -0.823105 3 1 0 -0.405563 1.184349 -1.837999 4 1 0 -0.405444 -1.183749 -1.838427 5 8 0 -1.692337 1.144698 -0.257074 6 8 0 -1.692139 -1.144848 -0.257401 7 6 0 -2.299560 -0.000172 0.303800 8 1 0 -3.367464 -0.000239 0.052870 9 1 0 -2.183459 -0.000357 1.400330 10 6 0 0.791663 1.295734 -0.024870 11 6 0 2.013435 0.670068 -0.665741 12 6 0 2.013534 -0.669546 -0.665991 13 6 0 0.791865 -1.295635 -0.025361 14 6 0 0.696740 -0.777616 1.436794 15 6 0 0.696634 0.777147 1.437087 16 1 0 0.815894 2.389167 -0.047745 17 1 0 2.818900 1.276488 -1.072028 18 1 0 2.819097 -1.275685 -1.072504 19 1 0 0.816254 -2.389056 -0.048645 20 1 0 -0.211808 -1.177555 1.898116 21 1 0 1.543770 1.167763 2.009423 22 1 0 -0.211953 1.176789 1.898596 23 1 0 1.543913 -1.168327 2.009009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553712 0.000000 3 H 1.094208 2.208319 0.000000 4 H 2.208303 1.094213 2.368098 0.000000 5 O 1.428434 2.365937 2.038795 3.094905 0.000000 6 O 2.365944 1.428402 3.094951 2.038808 2.289545 7 C 2.314321 2.314329 3.094773 3.094780 1.412100 8 H 3.159126 3.159104 3.708300 3.708269 2.052558 9 H 2.934221 2.934228 3.879589 3.879600 2.073484 10 C 1.551278 2.536288 2.175590 3.296951 2.499397 11 C 2.454127 2.846801 2.736827 3.265395 3.758328 12 C 2.846772 2.454160 3.265357 2.736871 4.146344 13 C 2.536281 1.551301 3.296939 2.175609 3.490010 14 C 2.966427 2.526659 3.973492 3.479486 3.503165 15 C 2.526669 2.966426 3.479488 3.973497 2.951687 16 H 2.181859 3.490637 2.479627 4.178988 2.807801 17 H 3.299787 3.854112 3.315473 4.127533 4.586151 18 H 3.854083 3.299828 4.127491 3.315533 5.184228 19 H 3.490631 2.181874 4.178977 2.479643 4.338651 20 H 3.357498 2.759480 4.424329 3.741562 3.497094 21 H 3.476106 3.963953 4.313099 4.912738 3.950940 22 H 2.759538 3.357519 3.741615 4.424355 2.615240 23 H 3.963959 3.476113 4.912740 4.313119 4.578049 6 7 8 9 10 6 O 0.000000 7 C 1.412158 0.000000 8 H 2.052586 1.096988 0.000000 9 H 2.073481 1.102659 1.793743 0.000000 10 C 3.489954 3.367946 4.357055 3.544347 0.000000 11 C 4.146316 4.471147 5.469898 4.725678 1.514893 12 C 3.758306 4.471167 5.469906 4.725700 2.401318 13 C 2.499371 3.368008 4.357084 3.544416 2.591369 14 C 2.951592 3.296348 4.363177 2.983455 2.538553 15 C 3.503083 3.296323 4.363172 2.983420 1.554118 16 H 4.338599 3.941901 4.818700 4.099129 1.093941 17 H 5.184202 5.451734 6.416115 5.724201 2.281798 18 H 4.586149 5.451770 6.416133 5.724241 3.438055 19 H 2.807787 3.941990 4.818739 4.099230 3.684949 20 H 2.615092 2.878677 3.840464 2.349679 3.289679 21 H 4.577965 4.363990 5.414106 3.953193 2.172646 22 H 3.497038 2.878666 3.840488 2.349633 2.172813 23 H 3.950848 4.364013 5.414105 3.953220 3.282399 11 12 13 14 15 11 C 0.000000 12 C 1.339613 0.000000 13 C 2.401313 1.514883 0.000000 14 C 2.872303 2.483411 1.554119 0.000000 15 C 2.483408 2.872296 2.538552 1.554763 0.000000 16 H 2.184337 3.342498 3.684948 3.499510 2.194894 17 H 1.087009 2.144884 3.438051 3.875189 3.324006 18 H 2.144878 1.087010 2.281793 3.324011 3.875180 19 H 3.342497 2.184333 1.093941 2.194892 3.499508 20 H 3.865072 3.432910 2.172802 1.094637 2.204240 21 H 2.761302 3.279363 3.282382 2.197695 1.094436 22 H 3.432920 3.865081 3.289702 2.204242 1.094639 23 H 3.279396 2.761332 2.172658 1.094435 2.197692 16 17 18 19 20 16 H 0.000000 17 H 2.509830 0.000000 18 H 4.300477 2.552173 0.000000 19 H 4.778224 4.300478 2.509833 0.000000 20 H 4.190950 4.901966 4.245068 2.512873 0.000000 21 H 2.500714 3.336632 4.134631 4.173235 2.931717 22 H 2.512882 4.245070 4.901972 4.190968 2.354344 23 H 4.173250 4.134670 3.336666 2.500722 1.759244 21 22 23 21 H 0.000000 22 H 1.759241 0.000000 23 H 2.336091 2.931694 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 0.429407 -0.776880 -0.823563 2 6 0 0.429414 0.776832 -0.823619 3 1 0 0.404018 -1.184123 -1.838846 4 1 0 0.404034 1.183975 -1.838947 5 8 0 1.687059 -1.144762 -0.254882 6 8 0 1.686990 1.144783 -0.254894 7 6 0 2.293021 -0.000004 0.307582 8 1 0 3.361514 0.000037 0.059174 9 1 0 2.174331 0.000036 1.403834 10 6 0 -0.797491 -1.295690 -0.028564 11 6 0 -2.017711 -0.669867 -0.672231 12 6 0 -2.017734 0.669747 -0.672297 13 6 0 -0.797546 1.295678 -0.028697 14 6 0 -0.705902 0.777452 1.433606 15 6 0 -0.705884 -0.777311 1.433685 16 1 0 -0.821729 -2.389119 -0.051647 17 1 0 -2.822249 -1.276185 -1.080502 18 1 0 -2.822302 1.275988 -1.080626 19 1 0 -0.821819 2.389104 -0.051889 20 1 0 0.201577 1.177277 1.897128 21 1 0 -1.554391 -1.167958 2.003965 22 1 0 0.201588 -1.177068 1.897282 23 1 0 -1.554402 1.168132 2.003874 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0116263 1.1797096 1.0812217 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 676.7344237675 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.28D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 2\Product\Exo\6-31G\MIN(6-31G).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000021 0.001509 0.000004 Ang= -0.17 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=164758057. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.584876180 A.U. after 9 cycles NFock= 9 Conv=0.40D-08 -V/T= 2.0092 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 -0.000181911 0.000357348 0.000059694 2 6 -0.000159676 -0.000356134 0.000056416 3 1 0.000000665 0.000108378 -0.000044630 4 1 -0.000000957 -0.000109543 -0.000042563 5 8 0.000262975 0.000262256 -0.000151733 6 8 0.000243709 -0.000245987 -0.000143619 7 6 -0.000048074 -0.000020626 0.000596660 8 1 0.000115948 0.000000861 -0.000264188 9 1 0.000145868 0.000002145 0.000006678 10 6 0.000167746 -0.000129276 -0.000055668 11 6 -0.000079678 -0.000005926 0.000007400 12 6 -0.000076721 0.000007933 0.000005127 13 6 0.000159529 0.000129294 -0.000055529 14 6 -0.000079642 0.000173561 -0.000141328 15 6 -0.000080549 -0.000173008 -0.000140822 16 1 -0.000027787 0.000068685 0.000038103 17 1 -0.000060190 -0.000054059 0.000021857 18 1 -0.000060644 0.000053619 0.000021875 19 1 -0.000027487 -0.000068710 0.000037969 20 1 -0.000134481 -0.000009573 0.000079388 21 1 0.000027836 0.000071277 0.000015494 22 1 -0.000134422 0.000009417 0.000078435 23 1 0.000027943 -0.000071933 0.000014984 ------------------------------------------------------------------- Cartesian Forces: Max 0.000596660 RMS 0.000143430 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000328655 RMS 0.000088869 Search for a local minimum. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.55D-05 DEPred=-3.09D-05 R= 8.24D-01 TightC=F SS= 1.41D+00 RLast= 2.53D-02 DXNew= 8.4853D-01 7.5998D-02 Trust test= 8.24D-01 RLast= 2.53D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00365 0.00616 0.01124 0.01281 0.01610 Eigenvalues --- 0.01828 0.01998 0.02941 0.03131 0.03611 Eigenvalues --- 0.04185 0.04415 0.04522 0.04928 0.04931 Eigenvalues --- 0.05187 0.05198 0.05729 0.06550 0.06890 Eigenvalues --- 0.07449 0.07644 0.07762 0.07813 0.08128 Eigenvalues --- 0.08173 0.08873 0.09501 0.10262 0.10293 Eigenvalues --- 0.11818 0.11998 0.12223 0.14575 0.15987 Eigenvalues --- 0.16330 0.19028 0.21026 0.23983 0.24195 Eigenvalues --- 0.25494 0.25788 0.27741 0.27813 0.28334 Eigenvalues --- 0.30268 0.32551 0.32908 0.32938 0.32946 Eigenvalues --- 0.33055 0.33149 0.33159 0.33289 0.33481 Eigenvalues --- 0.33869 0.35269 0.36092 0.36213 0.36233 Eigenvalues --- 0.38307 0.39345 0.51072 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.80385173D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.84456 0.16852 -0.01308 Iteration 1 RMS(Cart)= 0.00206060 RMS(Int)= 0.00000147 Iteration 2 RMS(Cart)= 0.00000205 RMS(Int)= 0.00000041 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93609 0.00033 -0.00044 0.00217 0.00173 2.93782 R2 2.06775 0.00008 -0.00029 0.00060 0.00030 2.06806 R3 2.69935 -0.00031 0.00018 -0.00079 -0.00062 2.69873 R4 2.93149 -0.00021 -0.00047 0.00021 -0.00025 2.93124 R5 2.06776 0.00008 -0.00029 0.00059 0.00030 2.06806 R6 2.69929 -0.00030 0.00017 -0.00075 -0.00059 2.69870 R7 2.93153 -0.00022 -0.00046 0.00018 -0.00027 2.93126 R8 2.66848 0.00024 0.00008 0.00037 0.00045 2.66893 R9 2.66859 0.00022 0.00009 0.00031 0.00040 2.66899 R10 2.07301 -0.00005 -0.00036 0.00035 -0.00001 2.07300 R11 2.08372 0.00002 -0.00037 0.00054 0.00017 2.08389 R12 2.86273 -0.00009 0.00012 -0.00053 -0.00041 2.86232 R13 2.93686 -0.00003 -0.00007 -0.00003 -0.00010 2.93675 R14 2.06725 0.00007 -0.00025 0.00050 0.00025 2.06750 R15 2.53150 0.00002 -0.00016 -0.00001 -0.00017 2.53133 R16 2.05415 -0.00008 0.00015 -0.00040 -0.00024 2.05391 R17 2.86271 -0.00009 0.00012 -0.00052 -0.00041 2.86231 R18 2.05415 -0.00008 0.00015 -0.00040 -0.00024 2.05391 R19 2.93686 -0.00003 -0.00007 -0.00003 -0.00010 2.93676 R20 2.06725 0.00007 -0.00025 0.00050 0.00025 2.06750 R21 2.93808 -0.00009 0.00005 -0.00034 -0.00029 2.93778 R22 2.06856 0.00015 -0.00017 0.00061 0.00044 2.06900 R23 2.06818 0.00005 -0.00011 0.00028 0.00017 2.06835 R24 2.06818 0.00005 -0.00011 0.00028 0.00017 2.06835 R25 2.06857 0.00015 -0.00017 0.00061 0.00044 2.06900 A1 1.95212 0.00000 0.00013 0.00082 0.00095 1.95307 A2 1.83128 0.00009 0.00024 -0.00039 -0.00015 1.83113 A3 1.91183 -0.00003 0.00009 -0.00036 -0.00027 1.91156 A4 1.86918 0.00004 0.00034 -0.00002 0.00032 1.86950 A5 1.90995 0.00006 0.00012 0.00025 0.00038 1.91033 A6 1.98906 -0.00018 -0.00092 -0.00029 -0.00122 1.98785 A7 1.95209 0.00000 0.00012 0.00084 0.00097 1.95306 A8 1.83132 0.00009 0.00025 -0.00041 -0.00016 1.83115 A9 1.91180 -0.00002 0.00009 -0.00034 -0.00026 1.91155 A10 1.86923 0.00004 0.00035 -0.00005 0.00030 1.86953 A11 1.90995 0.00006 0.00012 0.00026 0.00038 1.91033 A12 1.98904 -0.00018 -0.00092 -0.00028 -0.00121 1.98783 A13 1.90457 -0.00019 -0.00058 0.00032 -0.00026 1.90431 A14 1.90455 -0.00019 -0.00058 0.00033 -0.00025 1.90430 A15 1.89060 0.00017 0.00051 -0.00056 -0.00006 1.89054 A16 1.90478 -0.00016 -0.00034 -0.00085 -0.00119 1.90359 A17 1.92820 -0.00003 0.00000 0.00033 0.00034 1.92854 A18 1.90475 -0.00016 -0.00035 -0.00083 -0.00118 1.90357 A19 1.92812 -0.00003 -0.00001 0.00038 0.00037 1.92849 A20 1.90707 0.00022 0.00018 0.00148 0.00166 1.90873 A21 1.85578 0.00003 -0.00006 0.00049 0.00043 1.85621 A22 1.90076 -0.00011 -0.00022 -0.00089 -0.00110 1.89966 A23 1.91877 0.00000 0.00006 -0.00016 -0.00010 1.91867 A24 1.88542 0.00005 0.00026 0.00040 0.00067 1.88609 A25 1.96721 0.00003 -0.00028 0.00075 0.00047 1.96767 A26 1.93324 0.00000 0.00023 -0.00061 -0.00038 1.93285 A27 1.99671 0.00002 -0.00004 0.00016 0.00012 1.99683 A28 2.12389 0.00000 -0.00027 0.00040 0.00013 2.12402 A29 2.16247 -0.00002 0.00031 -0.00055 -0.00024 2.16223 A30 1.99671 0.00002 -0.00004 0.00016 0.00012 1.99683 A31 2.16246 -0.00002 0.00031 -0.00055 -0.00024 2.16222 A32 2.12390 0.00000 -0.00027 0.00040 0.00013 2.12403 A33 1.85580 0.00003 -0.00006 0.00048 0.00042 1.85623 A34 1.90073 -0.00011 -0.00022 -0.00087 -0.00109 1.89964 A35 1.91876 0.00000 0.00006 -0.00016 -0.00010 1.91867 A36 1.88543 0.00005 0.00027 0.00040 0.00066 1.88610 A37 1.96721 0.00003 -0.00028 0.00075 0.00046 1.96768 A38 1.93323 0.00000 0.00023 -0.00061 -0.00038 1.93285 A39 1.91081 0.00003 -0.00005 0.00013 0.00008 1.91090 A40 1.90236 0.00002 -0.00017 0.00038 0.00022 1.90257 A41 1.90237 -0.00004 0.00019 -0.00051 -0.00032 1.90204 A42 1.94467 -0.00001 -0.00008 -0.00025 -0.00033 1.94434 A43 1.93580 -0.00001 0.00022 0.00016 0.00039 1.93619 A44 1.86680 0.00000 -0.00012 0.00008 -0.00004 1.86676 A45 1.91081 0.00003 -0.00005 0.00013 0.00008 1.91090 A46 1.90235 -0.00004 0.00019 -0.00050 -0.00032 1.90204 A47 1.90237 0.00002 -0.00016 0.00037 0.00021 1.90258 A48 1.93580 -0.00001 0.00022 0.00016 0.00038 1.93619 A49 1.94467 -0.00001 -0.00008 -0.00025 -0.00033 1.94434 A50 1.86679 0.00000 -0.00012 0.00008 -0.00003 1.86676 D1 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 D2 -2.02052 -0.00011 -0.00061 -0.00013 -0.00074 -2.02126 D3 2.12069 0.00006 0.00030 0.00064 0.00094 2.12163 D4 2.02044 0.00011 0.00060 0.00016 0.00076 2.02120 D5 -0.00007 0.00000 -0.00001 0.00004 0.00003 -0.00004 D6 -2.14205 0.00017 0.00090 0.00080 0.00170 -2.14035 D7 -2.12074 -0.00006 -0.00030 -0.00062 -0.00093 -2.12167 D8 2.14193 -0.00017 -0.00092 -0.00074 -0.00166 2.14027 D9 -0.00005 0.00000 -0.00001 0.00002 0.00002 -0.00003 D10 0.19834 0.00003 0.00022 0.00112 0.00134 0.19968 D11 2.27541 0.00010 0.00065 0.00186 0.00251 2.27792 D12 -1.89291 0.00010 0.00047 0.00198 0.00245 -1.89046 D13 0.97548 -0.00003 0.00004 -0.00030 -0.00027 0.97522 D14 -1.05224 -0.00005 -0.00013 -0.00060 -0.00073 -1.05296 D15 3.10990 0.00003 -0.00031 0.00081 0.00050 3.11041 D16 -1.17045 -0.00006 -0.00026 -0.00126 -0.00153 -1.17197 D17 3.08502 -0.00008 -0.00043 -0.00155 -0.00199 3.08303 D18 0.96397 0.00000 -0.00061 -0.00014 -0.00075 0.96322 D19 3.02070 -0.00005 -0.00017 -0.00123 -0.00140 3.01930 D20 0.99298 -0.00006 -0.00034 -0.00152 -0.00186 0.99112 D21 -1.12806 0.00001 -0.00052 -0.00011 -0.00063 -1.12869 D22 -0.19821 -0.00003 -0.00020 -0.00118 -0.00138 -0.19960 D23 -2.27530 -0.00010 -0.00063 -0.00192 -0.00255 -2.27785 D24 1.89301 -0.00010 -0.00045 -0.00203 -0.00248 1.89053 D25 -0.97542 0.00003 -0.00003 0.00027 0.00024 -0.97517 D26 1.05231 0.00005 0.00014 0.00056 0.00070 1.05301 D27 -3.10986 -0.00003 0.00032 -0.00084 -0.00052 -3.11038 D28 1.17046 0.00006 0.00026 0.00126 0.00153 1.17199 D29 -3.08500 0.00008 0.00043 0.00155 0.00198 -3.08301 D30 -0.96398 0.00000 0.00061 0.00016 0.00076 -0.96322 D31 -3.02065 0.00005 0.00018 0.00120 0.00138 -3.01927 D32 -0.99292 0.00006 0.00035 0.00149 0.00184 -0.99108 D33 1.12810 -0.00001 0.00052 0.00009 0.00062 1.12872 D34 -0.33112 -0.00008 -0.00046 -0.00186 -0.00232 -0.33344 D35 -2.40301 0.00011 -0.00014 -0.00005 -0.00020 -2.40321 D36 1.78299 -0.00003 -0.00015 -0.00154 -0.00169 1.78130 D37 0.33107 0.00008 0.00046 0.00188 0.00234 0.33341 D38 2.40298 -0.00011 0.00014 0.00006 0.00021 2.40319 D39 -1.78309 0.00003 0.00014 0.00159 0.00173 -1.78136 D40 -1.02908 0.00000 0.00005 0.00000 0.00005 -1.02903 D41 2.12789 0.00003 0.00028 -0.00050 -0.00023 2.12766 D42 1.00893 -0.00009 -0.00011 -0.00057 -0.00068 1.00824 D43 -2.11729 -0.00006 0.00012 -0.00108 -0.00096 -2.11824 D44 -3.13253 -0.00003 0.00018 -0.00056 -0.00039 -3.13291 D45 0.02444 -0.00001 0.00041 -0.00107 -0.00066 0.02378 D46 1.05163 0.00008 0.00005 0.00089 0.00094 1.05257 D47 -3.11130 0.00006 0.00041 0.00085 0.00127 -3.11003 D48 -1.07956 0.00006 0.00028 0.00088 0.00117 -1.07839 D49 -0.95699 0.00008 0.00010 0.00055 0.00065 -0.95634 D50 1.16327 0.00006 0.00046 0.00052 0.00098 1.16424 D51 -3.08818 0.00005 0.00033 0.00055 0.00088 -3.08730 D52 -3.11934 0.00000 0.00012 -0.00026 -0.00014 -3.11948 D53 -0.99908 -0.00001 0.00049 -0.00030 0.00019 -0.99890 D54 1.03265 -0.00002 0.00036 -0.00027 0.00009 1.03274 D55 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D56 -3.12582 0.00003 0.00024 -0.00053 -0.00029 -3.12611 D57 3.12583 -0.00003 -0.00024 0.00053 0.00028 3.12611 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 1.02907 0.00000 -0.00005 0.00001 -0.00004 1.02903 D60 -1.00892 0.00009 0.00011 0.00057 0.00068 -1.00824 D61 3.13253 0.00003 -0.00018 0.00057 0.00039 3.13292 D62 -2.12791 -0.00003 -0.00028 0.00051 0.00024 -2.12768 D63 2.11729 0.00006 -0.00012 0.00108 0.00096 2.11824 D64 -0.02445 0.00001 -0.00041 0.00107 0.00067 -0.02379 D65 -1.05167 -0.00008 -0.00006 -0.00086 -0.00092 -1.05259 D66 1.07951 -0.00006 -0.00029 -0.00085 -0.00114 1.07836 D67 3.11125 -0.00006 -0.00042 -0.00083 -0.00125 3.11001 D68 0.95697 -0.00008 -0.00010 -0.00054 -0.00064 0.95633 D69 3.08815 -0.00005 -0.00034 -0.00052 -0.00086 3.08729 D70 -1.16329 -0.00006 -0.00046 -0.00050 -0.00096 -1.16425 D71 3.11933 0.00000 -0.00013 0.00027 0.00015 3.11948 D72 -1.03267 0.00002 -0.00036 0.00029 -0.00008 -1.03275 D73 0.99907 0.00001 -0.00049 0.00031 -0.00018 0.99889 D74 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D75 -2.09995 0.00003 -0.00034 0.00043 0.00008 -2.09986 D76 2.10567 0.00004 -0.00029 0.00038 0.00009 2.10576 D77 -2.10562 -0.00004 0.00029 -0.00042 -0.00012 -2.10574 D78 2.07761 -0.00001 -0.00005 0.00002 -0.00003 2.07758 D79 0.00004 0.00000 0.00001 -0.00002 -0.00002 0.00002 D80 2.09999 -0.00004 0.00035 -0.00046 -0.00011 2.09988 D81 0.00003 0.00000 0.00001 -0.00002 -0.00002 0.00001 D82 -2.07754 0.00001 0.00006 -0.00007 -0.00001 -2.07755 Item Value Threshold Converged? Maximum Force 0.000329 0.000450 YES RMS Force 0.000089 0.000300 YES Maximum Displacement 0.012596 0.001800 NO RMS Displacement 0.002061 0.001200 NO Predicted change in Energy=-3.854136D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.432960 0.777427 -0.823960 2 6 0 -0.432869 -0.777202 -0.824235 3 1 0 -0.405873 1.185843 -1.838901 4 1 0 -0.405743 -1.185240 -1.839329 5 8 0 -1.690933 1.144859 -0.256519 6 8 0 -1.690752 -1.145005 -0.256877 7 6 0 -2.296211 -0.000189 0.306691 8 1 0 -3.364449 -0.000239 0.057214 9 1 0 -2.176793 -0.000373 1.402952 10 6 0 0.791824 1.295764 -0.025662 11 6 0 2.013807 0.670020 -0.665537 12 6 0 2.013902 -0.669502 -0.665788 13 6 0 0.792015 -1.295661 -0.026149 14 6 0 0.694387 -0.777534 1.435743 15 6 0 0.694279 0.777074 1.436035 16 1 0 0.815925 2.389343 -0.047999 17 1 0 2.819484 1.276147 -1.071499 18 1 0 2.819670 -1.275356 -1.071978 19 1 0 0.816270 -2.389228 -0.048894 20 1 0 -0.215212 -1.177218 1.895766 21 1 0 1.540424 1.168115 2.009714 22 1 0 -0.215367 1.176459 1.896225 23 1 0 1.540579 -1.168671 2.009288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554629 0.000000 3 H 1.094368 2.209937 0.000000 4 H 2.209927 1.094370 2.371084 0.000000 5 O 1.428108 2.366293 2.038870 3.096185 0.000000 6 O 2.366299 1.428091 3.096217 2.038877 2.289864 7 C 2.314036 2.314041 3.095740 3.095741 1.412339 8 H 3.158301 3.158289 3.708802 3.708780 2.051910 9 H 2.933439 2.933445 3.879803 3.879809 2.073996 10 C 1.551144 2.536687 2.175866 3.298323 2.498029 11 C 2.454241 2.847079 2.738194 3.267109 3.757374 12 C 2.847060 2.454260 3.267080 2.738223 4.145504 13 C 2.536683 1.551156 3.298313 2.175876 3.489161 14 C 2.965649 2.525512 3.973502 3.478880 3.499871 15 C 2.525518 2.965646 3.478883 3.973504 2.947751 16 H 2.181765 3.491279 2.479623 4.180786 2.806520 17 H 3.299755 3.854242 3.316623 4.129174 4.585334 18 H 3.854222 3.299779 4.129140 3.316660 5.183430 19 H 3.491276 2.181772 4.180776 2.479628 4.338080 20 H 3.356332 2.757860 4.423589 3.739960 3.493154 21 H 3.475139 3.963510 4.312797 4.913347 3.946900 22 H 2.757894 3.356337 3.739992 4.423599 2.610095 23 H 3.963515 3.475140 4.913346 4.312806 4.574819 6 7 8 9 10 6 O 0.000000 7 C 1.412371 0.000000 8 H 2.051927 1.096983 0.000000 9 H 2.073994 1.102747 1.794865 0.000000 10 C 3.489126 3.365400 4.354435 3.540282 0.000000 11 C 4.145489 4.468854 5.467838 4.721144 1.514674 12 C 3.757362 4.468866 5.467843 4.721159 2.401147 13 C 2.498013 3.365438 4.354454 3.540328 2.591426 14 C 2.947692 3.289787 4.356453 2.974682 2.538458 15 C 3.499816 3.289769 4.356448 2.974655 1.554063 16 H 4.338049 3.939677 4.816295 4.095407 1.094072 17 H 5.183417 5.449658 6.414373 5.719720 2.281570 18 H 4.585334 5.449680 6.414384 5.719746 3.437673 19 H 2.806512 3.939731 4.816320 4.095474 3.685146 20 H 2.610006 2.870734 3.831873 2.340007 3.289628 21 H 4.574763 4.357177 5.406949 3.943505 2.172430 22 H 3.493108 2.870719 3.831879 2.339966 2.173090 23 H 3.946843 4.357195 5.406953 3.943529 3.282545 11 12 13 14 15 11 C 0.000000 12 C 1.339522 0.000000 13 C 2.401144 1.514668 0.000000 14 C 2.872570 2.483793 1.554064 0.000000 15 C 2.483791 2.872568 2.538457 1.554609 0.000000 16 H 2.184569 3.342655 3.685146 3.499339 2.194667 17 H 1.086881 2.144554 3.437671 3.875553 3.324650 18 H 2.144551 1.086882 2.281568 3.324653 3.875549 19 H 3.342655 2.184568 1.094072 2.194666 3.499338 20 H 3.865370 3.433407 2.173083 1.094869 2.204038 21 H 2.762092 3.280141 3.282537 2.197902 1.094524 22 H 3.433412 3.865375 3.289638 2.204039 1.094869 23 H 3.280155 2.762107 2.172436 1.094524 2.197901 16 17 18 19 20 16 H 0.000000 17 H 2.510181 0.000000 18 H 4.300412 2.551503 0.000000 19 H 4.778570 4.300414 2.510183 0.000000 20 H 4.190683 4.902350 4.245896 2.512892 0.000000 21 H 2.500096 3.337894 4.135679 4.173362 2.931865 22 H 2.512898 4.245897 4.902354 4.190691 2.353677 23 H 4.173370 4.135696 3.337911 2.500100 1.759478 21 22 23 21 H 0.000000 22 H 1.759475 0.000000 23 H 2.336786 2.931854 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 0.428303 -0.777331 -0.825153 2 6 0 0.428307 0.777298 -0.825189 3 1 0 0.402355 -1.185590 -1.840186 4 1 0 0.402368 1.185494 -1.840251 5 8 0 1.685603 -1.144926 -0.256327 6 8 0 1.685561 1.144937 -0.256334 7 6 0 2.290305 -0.000001 0.307751 8 1 0 3.358828 0.000022 0.059499 9 1 0 2.169631 0.000022 1.403875 10 6 0 -0.797426 -1.295717 -0.028338 11 6 0 -2.018637 -0.669801 -0.669516 12 6 0 -2.018650 0.669721 -0.669562 13 6 0 -0.797460 1.295709 -0.028428 14 6 0 -0.701538 0.777352 1.433496 15 6 0 -0.701524 -0.777257 1.433549 16 1 0 -0.821566 -2.389290 -0.050871 17 1 0 -2.823885 -1.275816 -1.076494 18 1 0 -2.823916 1.275687 -1.076582 19 1 0 -0.821623 2.389280 -0.051033 20 1 0 0.207557 1.176910 1.894622 21 1 0 -1.548350 -1.168334 2.006198 22 1 0 0.207570 -1.176767 1.894720 23 1 0 -1.548363 1.168452 2.006131 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115102 1.1809862 1.0821731 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 676.8651271238 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.26D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 2\Product\Exo\6-31G\MIN(6-31G).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000007 -0.000585 0.000002 Ang= -0.07 deg. Keep R1 ints in memory in canonical form, NReq=164758057. 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(RB3LYP) = -500.584879981 A.U. after 7 cycles NFock= 7 Conv=0.81D-08 -V/T= 2.0092 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 -0.000058021 0.000088445 -0.000018106 2 6 -0.000045916 -0.000088038 -0.000020111 3 1 -0.000018949 -0.000014022 0.000027100 4 1 -0.000019864 0.000013328 0.000028050 5 8 0.000076401 0.000093289 -0.000086478 6 8 0.000065894 -0.000083870 -0.000082189 7 6 -0.000225537 -0.000011432 0.000207342 8 1 0.000093504 0.000000382 -0.000026116 9 1 0.000059267 0.000001218 -0.000115283 10 6 0.000073314 -0.000032851 -0.000026825 11 6 -0.000070227 0.000046730 0.000038824 12 6 -0.000068362 -0.000045767 0.000037808 13 6 0.000068791 0.000032980 -0.000026677 14 6 0.000003088 0.000058983 0.000021606 15 6 0.000002632 -0.000058873 0.000022079 16 1 -0.000000314 -0.000012998 0.000003808 17 1 -0.000000554 0.000008669 -0.000004554 18 1 -0.000000836 -0.000008895 -0.000004497 19 1 -0.000000051 0.000012967 0.000003745 20 1 0.000043110 -0.000008800 -0.000009639 21 1 -0.000010271 0.000010672 0.000020223 22 1 0.000043111 0.000008804 -0.000010155 23 1 -0.000010209 -0.000010920 0.000020044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000225537 RMS 0.000057625 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000108972 RMS 0.000024668 Search for a local minimum. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.80D-06 DEPred=-3.85D-06 R= 9.86D-01 TightC=F SS= 1.41D+00 RLast= 1.09D-02 DXNew= 8.4853D-01 3.2778D-02 Trust test= 9.86D-01 RLast= 1.09D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00365 0.00616 0.01118 0.01256 0.01610 Eigenvalues --- 0.01828 0.01994 0.02974 0.03133 0.03613 Eigenvalues --- 0.04183 0.04416 0.04569 0.04931 0.05031 Eigenvalues --- 0.05185 0.05196 0.05828 0.06551 0.06912 Eigenvalues --- 0.07441 0.07645 0.07763 0.07816 0.08173 Eigenvalues --- 0.08776 0.08871 0.09290 0.10262 0.10339 Eigenvalues --- 0.11813 0.11995 0.12223 0.14569 0.15988 Eigenvalues --- 0.16321 0.19028 0.20642 0.23363 0.24191 Eigenvalues --- 0.25472 0.25788 0.27738 0.27814 0.28796 Eigenvalues --- 0.29803 0.32400 0.32908 0.32936 0.32939 Eigenvalues --- 0.33155 0.33159 0.33289 0.33358 0.33841 Eigenvalues --- 0.34715 0.35319 0.36088 0.36213 0.36696 Eigenvalues --- 0.37070 0.39345 0.51075 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-1.98918855D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.01508 -0.01509 -0.00791 0.00792 Iteration 1 RMS(Cart)= 0.00021719 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93782 0.00007 -0.00001 0.00034 0.00033 2.93816 R2 2.06806 -0.00003 0.00001 -0.00007 -0.00007 2.06799 R3 2.69873 -0.00005 0.00011 -0.00028 -0.00018 2.69856 R4 2.93124 0.00005 0.00000 0.00016 0.00017 2.93140 R5 2.06806 -0.00003 0.00001 -0.00008 -0.00007 2.06799 R6 2.69870 -0.00004 0.00011 -0.00027 -0.00016 2.69854 R7 2.93126 0.00004 0.00000 0.00015 0.00015 2.93141 R8 2.66893 0.00009 0.00013 0.00020 0.00033 2.66926 R9 2.66899 0.00008 0.00013 0.00017 0.00030 2.66929 R10 2.07300 -0.00008 -0.00003 -0.00022 -0.00026 2.07274 R11 2.08389 -0.00011 -0.00005 -0.00026 -0.00032 2.08357 R12 2.86232 -0.00009 0.00004 -0.00034 -0.00030 2.86202 R13 2.93675 0.00003 -0.00004 0.00013 0.00009 2.93684 R14 2.06750 -0.00001 0.00001 -0.00003 -0.00002 2.06748 R15 2.53133 0.00001 -0.00004 0.00008 0.00004 2.53137 R16 2.05391 0.00001 -0.00001 0.00001 0.00000 2.05390 R17 2.86231 -0.00009 0.00004 -0.00034 -0.00030 2.86201 R18 2.05391 0.00001 -0.00001 0.00001 0.00000 2.05390 R19 2.93676 0.00003 -0.00004 0.00013 0.00009 2.93684 R20 2.06750 -0.00001 0.00001 -0.00003 -0.00002 2.06748 R21 2.93778 -0.00003 -0.00003 -0.00016 -0.00019 2.93759 R22 2.06900 -0.00004 0.00002 -0.00010 -0.00008 2.06893 R23 2.06835 0.00001 0.00001 0.00002 0.00004 2.06839 R24 2.06835 0.00001 0.00001 0.00002 0.00004 2.06839 R25 2.06900 -0.00004 0.00002 -0.00010 -0.00008 2.06893 A1 1.95307 0.00000 0.00007 -0.00007 0.00000 1.95307 A2 1.83113 0.00002 0.00002 0.00003 0.00005 1.83118 A3 1.91156 -0.00002 -0.00001 -0.00010 -0.00012 1.91144 A4 1.86950 -0.00002 -0.00010 -0.00007 -0.00017 1.86934 A5 1.91033 0.00001 0.00002 0.00010 0.00012 1.91044 A6 1.98785 0.00001 0.00001 0.00011 0.00012 1.98796 A7 1.95306 0.00000 0.00007 -0.00006 0.00001 1.95306 A8 1.83115 0.00002 0.00002 0.00002 0.00004 1.83120 A9 1.91155 -0.00002 -0.00001 -0.00010 -0.00011 1.91144 A10 1.86953 -0.00002 -0.00010 -0.00008 -0.00018 1.86935 A11 1.91033 0.00001 0.00002 0.00010 0.00012 1.91044 A12 1.98783 0.00001 0.00001 0.00011 0.00012 1.98795 A13 1.90431 -0.00002 0.00001 -0.00014 -0.00013 1.90418 A14 1.90430 -0.00002 0.00001 -0.00013 -0.00012 1.90418 A15 1.89054 0.00000 -0.00004 0.00003 -0.00001 1.89052 A16 1.90359 -0.00001 -0.00007 -0.00007 -0.00014 1.90344 A17 1.92854 -0.00002 -0.00004 -0.00019 -0.00023 1.92830 A18 1.90357 -0.00001 -0.00007 -0.00006 -0.00014 1.90343 A19 1.92849 -0.00002 -0.00004 -0.00017 -0.00021 1.92828 A20 1.90873 0.00006 0.00026 0.00047 0.00073 1.90946 A21 1.85621 0.00000 0.00005 -0.00012 -0.00007 1.85614 A22 1.89966 0.00004 -0.00001 0.00025 0.00023 1.89990 A23 1.91867 -0.00002 -0.00001 -0.00003 -0.00004 1.91863 A24 1.88609 -0.00002 0.00000 -0.00003 -0.00002 1.88607 A25 1.96767 0.00000 -0.00002 0.00002 0.00001 1.96768 A26 1.93285 0.00000 -0.00001 -0.00009 -0.00010 1.93276 A27 1.99683 0.00001 -0.00002 0.00002 0.00000 1.99683 A28 2.12402 -0.00001 -0.00006 0.00002 -0.00004 2.12398 A29 2.16223 0.00000 0.00008 -0.00004 0.00004 2.16227 A30 1.99683 0.00001 -0.00002 0.00002 0.00000 1.99683 A31 2.16222 0.00000 0.00008 -0.00004 0.00005 2.16227 A32 2.12403 -0.00001 -0.00006 0.00002 -0.00004 2.12398 A33 1.85623 0.00000 0.00005 -0.00012 -0.00008 1.85615 A34 1.89964 0.00004 -0.00001 0.00025 0.00024 1.89989 A35 1.91867 -0.00002 -0.00001 -0.00002 -0.00004 1.91863 A36 1.88610 -0.00002 0.00000 -0.00003 -0.00002 1.88607 A37 1.96768 0.00000 -0.00002 0.00002 0.00000 1.96768 A38 1.93285 0.00000 -0.00001 -0.00009 -0.00010 1.93276 A39 1.91090 0.00000 -0.00001 0.00000 -0.00001 1.91089 A40 1.90257 -0.00001 0.00004 -0.00010 -0.00006 1.90251 A41 1.90204 0.00001 -0.00004 0.00014 0.00010 1.90214 A42 1.94434 0.00002 0.00003 0.00010 0.00012 1.94446 A43 1.93619 0.00000 0.00002 0.00006 0.00008 1.93627 A44 1.86676 -0.00001 -0.00004 -0.00019 -0.00023 1.86653 A45 1.91090 0.00000 -0.00001 -0.00001 -0.00001 1.91089 A46 1.90204 0.00001 -0.00004 0.00014 0.00010 1.90214 A47 1.90258 -0.00001 0.00004 -0.00010 -0.00006 1.90252 A48 1.93619 0.00000 0.00002 0.00006 0.00008 1.93627 A49 1.94434 0.00002 0.00003 0.00010 0.00012 1.94446 A50 1.86676 -0.00001 -0.00004 -0.00019 -0.00023 1.86653 D1 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -2.02126 0.00001 0.00007 0.00012 0.00019 -2.02107 D3 2.12163 0.00000 0.00006 0.00002 0.00008 2.12171 D4 2.02120 -0.00001 -0.00007 -0.00009 -0.00016 2.02104 D5 -0.00004 0.00000 0.00000 0.00002 0.00002 -0.00002 D6 -2.14035 -0.00001 -0.00001 -0.00007 -0.00009 -2.14043 D7 -2.12167 0.00000 -0.00006 0.00000 -0.00006 -2.12173 D8 2.14027 0.00001 0.00001 0.00011 0.00012 2.14039 D9 -0.00003 0.00000 0.00000 0.00002 0.00002 -0.00001 D10 0.19968 0.00000 -0.00003 0.00027 0.00025 0.19992 D11 2.27792 0.00000 0.00001 0.00018 0.00019 2.27812 D12 -1.89046 0.00001 -0.00003 0.00032 0.00029 -1.89017 D13 0.97522 0.00000 0.00000 0.00010 0.00010 0.97532 D14 -1.05296 0.00001 -0.00002 0.00007 0.00005 -1.05292 D15 3.11041 0.00000 0.00000 0.00004 0.00004 3.11045 D16 -1.17197 0.00001 -0.00009 0.00019 0.00010 -1.17187 D17 3.08303 0.00001 -0.00011 0.00016 0.00005 3.08308 D18 0.96322 0.00000 -0.00009 0.00013 0.00004 0.96326 D19 3.01930 0.00002 0.00002 0.00014 0.00016 3.01946 D20 0.99112 0.00002 0.00000 0.00011 0.00010 0.99123 D21 -1.12869 0.00001 0.00002 0.00008 0.00010 -1.12859 D22 -0.19960 0.00000 0.00003 -0.00031 -0.00028 -0.19988 D23 -2.27785 0.00000 -0.00001 -0.00022 -0.00023 -2.27808 D24 1.89053 -0.00001 0.00003 -0.00035 -0.00033 1.89020 D25 -0.97517 0.00000 0.00000 -0.00012 -0.00012 -0.97530 D26 1.05301 -0.00001 0.00002 -0.00010 -0.00007 1.05294 D27 -3.11038 0.00000 0.00000 -0.00006 -0.00006 -3.11044 D28 1.17199 -0.00001 0.00009 -0.00019 -0.00011 1.17188 D29 -3.08301 -0.00001 0.00011 -0.00017 -0.00006 -3.08307 D30 -0.96322 0.00000 0.00009 -0.00013 -0.00004 -0.96326 D31 -3.01927 -0.00002 -0.00002 -0.00016 -0.00017 -3.01944 D32 -0.99108 -0.00002 0.00001 -0.00013 -0.00012 -0.99120 D33 1.12872 -0.00001 -0.00002 -0.00009 -0.00011 1.12861 D34 -0.33344 0.00000 0.00006 -0.00050 -0.00044 -0.33388 D35 -2.40321 0.00002 0.00021 -0.00040 -0.00019 -2.40340 D36 1.78130 -0.00004 -0.00004 -0.00081 -0.00085 1.78045 D37 0.33341 0.00000 -0.00006 0.00051 0.00045 0.33386 D38 2.40319 -0.00002 -0.00021 0.00041 0.00020 2.40338 D39 -1.78136 0.00004 0.00004 0.00084 0.00088 -1.78048 D40 -1.02903 -0.00002 0.00000 -0.00020 -0.00020 -1.02923 D41 2.12766 -0.00002 -0.00005 -0.00027 -0.00032 2.12734 D42 1.00824 0.00001 0.00002 0.00001 0.00003 1.00827 D43 -2.11824 0.00001 -0.00003 -0.00006 -0.00009 -2.11834 D44 -3.13291 0.00000 0.00000 -0.00010 -0.00010 -3.13302 D45 0.02378 0.00000 -0.00005 -0.00018 -0.00023 0.02355 D46 1.05257 0.00001 0.00003 -0.00002 0.00001 1.05258 D47 -3.11003 0.00001 0.00002 0.00014 0.00016 -3.10987 D48 -1.07839 -0.00001 -0.00003 -0.00007 -0.00010 -1.07849 D49 -0.95634 0.00000 -0.00002 0.00000 -0.00002 -0.95636 D50 1.16424 0.00000 -0.00003 0.00016 0.00013 1.16438 D51 -3.08730 -0.00001 -0.00008 -0.00005 -0.00012 -3.08743 D52 -3.11948 0.00001 0.00000 0.00005 0.00005 -3.11943 D53 -0.99890 0.00001 0.00000 0.00021 0.00020 -0.99869 D54 1.03274 0.00000 -0.00005 0.00000 -0.00005 1.03269 D55 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D56 -3.12611 0.00000 -0.00005 -0.00008 -0.00013 -3.12624 D57 3.12611 0.00000 0.00005 0.00008 0.00013 3.12624 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 1.02903 0.00002 0.00000 0.00020 0.00020 1.02922 D60 -1.00824 -0.00001 -0.00002 -0.00002 -0.00003 -1.00827 D61 3.13292 0.00000 0.00000 0.00010 0.00010 3.13302 D62 -2.12768 0.00002 0.00005 0.00028 0.00033 -2.12735 D63 2.11824 -0.00001 0.00003 0.00006 0.00009 2.11834 D64 -0.02379 0.00000 0.00005 0.00018 0.00023 -0.02356 D65 -1.05259 -0.00001 -0.00003 0.00003 0.00000 -1.05259 D66 1.07836 0.00001 0.00003 0.00008 0.00011 1.07847 D67 3.11001 -0.00001 -0.00002 -0.00013 -0.00015 3.10986 D68 0.95633 0.00000 0.00002 0.00000 0.00002 0.95636 D69 3.08729 0.00001 0.00008 0.00005 0.00013 3.08742 D70 -1.16425 0.00000 0.00003 -0.00016 -0.00013 -1.16438 D71 3.11948 -0.00001 0.00000 -0.00005 -0.00005 3.11943 D72 -1.03275 0.00000 0.00005 0.00000 0.00006 -1.03270 D73 0.99889 -0.00001 0.00000 -0.00021 -0.00020 0.99869 D74 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D75 -2.09986 -0.00001 0.00004 -0.00021 -0.00017 -2.10003 D76 2.10576 0.00000 0.00006 -0.00007 -0.00001 2.10575 D77 -2.10574 0.00000 -0.00006 0.00006 0.00000 -2.10574 D78 2.07758 -0.00001 -0.00002 -0.00015 -0.00017 2.07742 D79 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D80 2.09988 0.00001 -0.00004 0.00020 0.00016 2.10004 D81 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 D82 -2.07755 0.00001 0.00002 0.00013 0.00015 -2.07740 Item Value Threshold Converged? Maximum Force 0.000109 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.001360 0.001800 YES RMS Displacement 0.000217 0.001200 YES Predicted change in Energy=-2.333635D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5546 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.0944 -DE/DX = 0.0 ! ! R3 R(1,5) 1.4281 -DE/DX = -0.0001 ! ! R4 R(1,10) 1.5511 -DE/DX = 0.0 ! ! R5 R(2,4) 1.0944 -DE/DX = 0.0 ! ! R6 R(2,6) 1.4281 -DE/DX = 0.0 ! ! R7 R(2,13) 1.5512 -DE/DX = 0.0 ! ! R8 R(5,7) 1.4123 -DE/DX = 0.0001 ! ! R9 R(6,7) 1.4124 -DE/DX = 0.0001 ! ! R10 R(7,8) 1.097 -DE/DX = -0.0001 ! ! R11 R(7,9) 1.1027 -DE/DX = -0.0001 ! ! R12 R(10,11) 1.5147 -DE/DX = -0.0001 ! ! R13 R(10,15) 1.5541 -DE/DX = 0.0 ! ! R14 R(10,16) 1.0941 -DE/DX = 0.0 ! ! R15 R(11,12) 1.3395 -DE/DX = 0.0 ! ! R16 R(11,17) 1.0869 -DE/DX = 0.0 ! ! R17 R(12,13) 1.5147 -DE/DX = -0.0001 ! ! R18 R(12,18) 1.0869 -DE/DX = 0.0 ! ! R19 R(13,14) 1.5541 -DE/DX = 0.0 ! ! R20 R(13,19) 1.0941 -DE/DX = 0.0 ! ! R21 R(14,15) 1.5546 -DE/DX = 0.0 ! ! R22 R(14,20) 1.0949 -DE/DX = 0.0 ! ! R23 R(14,23) 1.0945 -DE/DX = 0.0 ! ! R24 R(15,21) 1.0945 -DE/DX = 0.0 ! ! R25 R(15,22) 1.0949 -DE/DX = 0.0 ! ! A1 A(2,1,3) 111.9028 -DE/DX = 0.0 ! ! A2 A(2,1,5) 104.9163 -DE/DX = 0.0 ! ! A3 A(2,1,10) 109.5245 -DE/DX = 0.0 ! ! A4 A(3,1,5) 107.1146 -DE/DX = 0.0 ! ! A5 A(3,1,10) 109.4538 -DE/DX = 0.0 ! ! A6 A(5,1,10) 113.8953 -DE/DX = 0.0 ! ! A7 A(1,2,4) 111.9019 -DE/DX = 0.0 ! ! A8 A(1,2,6) 104.9174 -DE/DX = 0.0 ! ! A9 A(1,2,13) 109.5236 -DE/DX = 0.0 ! ! A10 A(4,2,6) 107.1161 -DE/DX = 0.0 ! ! A11 A(4,2,13) 109.4536 -DE/DX = 0.0 ! ! A12 A(6,2,13) 113.8945 -DE/DX = 0.0 ! ! A13 A(1,5,7) 109.1089 -DE/DX = 0.0 ! ! A14 A(2,6,7) 109.1083 -DE/DX = 0.0 ! ! A15 A(5,7,6) 108.3199 -DE/DX = 0.0 ! ! A16 A(5,7,8) 109.0674 -DE/DX = 0.0 ! ! A17 A(5,7,9) 110.497 -DE/DX = 0.0 ! ! A18 A(6,7,8) 109.0666 -DE/DX = 0.0 ! ! A19 A(6,7,9) 110.4946 -DE/DX = 0.0 ! ! A20 A(8,7,9) 109.3621 -DE/DX = 0.0001 ! ! A21 A(1,10,11) 106.3531 -DE/DX = 0.0 ! ! A22 A(1,10,15) 108.8426 -DE/DX = 0.0 ! ! A23 A(1,10,16) 109.9317 -DE/DX = 0.0 ! ! A24 A(11,10,15) 108.065 -DE/DX = 0.0 ! ! A25 A(11,10,16) 112.7393 -DE/DX = 0.0 ! ! A26 A(15,10,16) 110.7443 -DE/DX = 0.0 ! ! A27 A(10,11,12) 114.4097 -DE/DX = 0.0 ! ! A28 A(10,11,17) 121.6975 -DE/DX = 0.0 ! ! A29 A(12,11,17) 123.8867 -DE/DX = 0.0 ! ! A30 A(11,12,13) 114.4098 -DE/DX = 0.0 ! ! A31 A(11,12,18) 123.8863 -DE/DX = 0.0 ! ! A32 A(13,12,18) 121.6977 -DE/DX = 0.0 ! ! A33 A(2,13,12) 106.3539 -DE/DX = 0.0 ! ! A34 A(2,13,14) 108.8415 -DE/DX = 0.0 ! ! A35 A(2,13,19) 109.9315 -DE/DX = 0.0 ! ! A36 A(12,13,14) 108.0653 -DE/DX = 0.0 ! ! A37 A(12,13,19) 112.7396 -DE/DX = 0.0 ! ! A38 A(14,13,19) 110.7442 -DE/DX = 0.0 ! ! A39 A(13,14,15) 109.4863 -DE/DX = 0.0 ! ! A40 A(13,14,20) 109.0095 -DE/DX = 0.0 ! ! A41 A(13,14,23) 108.979 -DE/DX = 0.0 ! ! A42 A(15,14,20) 111.4024 -DE/DX = 0.0 ! ! A43 A(15,14,23) 110.9353 -DE/DX = 0.0 ! ! A44 A(20,14,23) 106.9577 -DE/DX = 0.0 ! ! A45 A(10,15,14) 109.4864 -DE/DX = 0.0 ! ! A46 A(10,15,21) 108.9786 -DE/DX = 0.0 ! ! A47 A(10,15,22) 109.01 -DE/DX = 0.0 ! ! A48 A(14,15,21) 110.9354 -DE/DX = 0.0 ! ! A49 A(14,15,22) 111.4024 -DE/DX = 0.0 ! ! A50 A(21,15,22) 106.9575 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) -0.0004 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -115.8094 -DE/DX = 0.0 ! ! D3 D(3,1,2,13) 121.5604 -DE/DX = 0.0 ! ! D4 D(5,1,2,4) 115.8064 -DE/DX = 0.0 ! ! D5 D(5,1,2,6) -0.0026 -DE/DX = 0.0 ! ! D6 D(5,1,2,13) -122.6328 -DE/DX = 0.0 ! ! D7 D(10,1,2,4) -121.5626 -DE/DX = 0.0 ! ! D8 D(10,1,2,6) 122.6284 -DE/DX = 0.0 ! ! D9 D(10,1,2,13) -0.0018 -DE/DX = 0.0 ! ! D10 D(2,1,5,7) 11.4406 -DE/DX = 0.0 ! ! D11 D(3,1,5,7) 130.5154 -DE/DX = 0.0 ! ! D12 D(10,1,5,7) -108.3154 -DE/DX = 0.0 ! ! D13 D(2,1,10,11) 55.8758 -DE/DX = 0.0 ! ! D14 D(2,1,10,15) -60.3304 -DE/DX = 0.0 ! ! D15 D(2,1,10,16) 178.2133 -DE/DX = 0.0 ! ! D16 D(3,1,10,11) -67.1491 -DE/DX = 0.0 ! ! D17 D(3,1,10,15) 176.6448 -DE/DX = 0.0 ! ! D18 D(3,1,10,16) 55.1884 -DE/DX = 0.0 ! ! D19 D(5,1,10,11) 172.9933 -DE/DX = 0.0 ! ! D20 D(5,1,10,15) 56.7871 -DE/DX = 0.0 ! ! D21 D(5,1,10,16) -64.6692 -DE/DX = 0.0 ! ! D22 D(1,2,6,7) -11.436 -DE/DX = 0.0 ! ! D23 D(4,2,6,7) -130.5112 -DE/DX = 0.0 ! ! D24 D(13,2,6,7) 108.3192 -DE/DX = 0.0 ! ! D25 D(1,2,13,12) -55.8733 -DE/DX = 0.0 ! ! D26 D(1,2,13,14) 60.3332 -DE/DX = 0.0 ! ! D27 D(1,2,13,19) -178.2115 -DE/DX = 0.0 ! ! D28 D(4,2,13,12) 67.1498 -DE/DX = 0.0 ! ! D29 D(4,2,13,14) -176.6437 -DE/DX = 0.0 ! ! D30 D(4,2,13,19) -55.1884 -DE/DX = 0.0 ! ! D31 D(6,2,13,12) -172.9912 -DE/DX = 0.0 ! ! D32 D(6,2,13,14) -56.7847 -DE/DX = 0.0 ! ! D33 D(6,2,13,19) 64.6706 -DE/DX = 0.0 ! ! D34 D(1,5,7,6) -19.1046 -DE/DX = 0.0 ! ! D35 D(1,5,7,8) -137.6938 -DE/DX = 0.0 ! ! D36 D(1,5,7,9) 102.061 -DE/DX = 0.0 ! ! D37 D(2,6,7,5) 19.1027 -DE/DX = 0.0 ! ! D38 D(2,6,7,8) 137.6925 -DE/DX = 0.0 ! ! D39 D(2,6,7,9) -102.0643 -DE/DX = 0.0 ! ! D40 D(1,10,11,12) -58.9592 -DE/DX = 0.0 ! ! D41 D(1,10,11,17) 121.9062 -DE/DX = 0.0 ! ! D42 D(15,10,11,12) 57.7681 -DE/DX = 0.0 ! ! D43 D(15,10,11,17) -121.3665 -DE/DX = 0.0 ! ! D44 D(16,10,11,12) -179.5028 -DE/DX = 0.0 ! ! D45 D(16,10,11,17) 1.3626 -DE/DX = 0.0 ! ! D46 D(1,10,15,14) 60.3078 -DE/DX = 0.0 ! ! D47 D(1,10,15,21) -178.1917 -DE/DX = 0.0 ! ! D48 D(1,10,15,22) -61.7873 -DE/DX = 0.0 ! ! D49 D(11,10,15,14) -54.7943 -DE/DX = 0.0 ! ! D50 D(11,10,15,21) 66.7062 -DE/DX = 0.0 ! ! D51 D(11,10,15,22) -176.8894 -DE/DX = 0.0 ! ! D52 D(16,10,15,14) -178.7331 -DE/DX = 0.0 ! ! D53 D(16,10,15,21) -57.2326 -DE/DX = 0.0 ! ! D54 D(16,10,15,22) 59.1718 -DE/DX = 0.0 ! ! D55 D(10,11,12,13) -0.0002 -DE/DX = 0.0 ! ! D56 D(10,11,12,18) -179.1128 -DE/DX = 0.0 ! ! D57 D(17,11,12,13) 179.1129 -DE/DX = 0.0 ! ! D58 D(17,11,12,18) 0.0002 -DE/DX = 0.0 ! ! D59 D(11,12,13,2) 58.9589 -DE/DX = 0.0 ! ! D60 D(11,12,13,14) -57.7678 -DE/DX = 0.0 ! ! D61 D(11,12,13,19) 179.5029 -DE/DX = 0.0 ! ! D62 D(18,12,13,2) -121.9068 -DE/DX = 0.0 ! ! D63 D(18,12,13,14) 121.3665 -DE/DX = 0.0 ! ! D64 D(18,12,13,19) -1.3628 -DE/DX = 0.0 ! ! D65 D(2,13,14,15) -60.3089 -DE/DX = 0.0 ! ! D66 D(2,13,14,20) 61.7858 -DE/DX = 0.0 ! ! D67 D(2,13,14,23) 178.1904 -DE/DX = 0.0 ! ! D68 D(12,13,14,15) 54.7938 -DE/DX = 0.0 ! ! D69 D(12,13,14,20) 176.8885 -DE/DX = 0.0 ! ! D70 D(12,13,14,23) -66.7068 -DE/DX = 0.0 ! ! D71 D(19,13,14,15) 178.733 -DE/DX = 0.0 ! ! D72 D(19,13,14,20) -59.1723 -DE/DX = 0.0 ! ! D73 D(19,13,14,23) 57.2324 -DE/DX = 0.0 ! ! D74 D(13,14,15,10) 0.0004 -DE/DX = 0.0 ! ! D75 D(13,14,15,21) -120.3131 -DE/DX = 0.0 ! ! D76 D(13,14,15,22) 120.6513 -DE/DX = 0.0 ! ! D77 D(20,14,15,10) -120.6498 -DE/DX = 0.0 ! ! D78 D(20,14,15,21) 119.0367 -DE/DX = 0.0 ! ! D79 D(20,14,15,22) 0.0011 -DE/DX = 0.0 ! ! D80 D(23,14,15,10) 120.3144 -DE/DX = 0.0 ! ! D81 D(23,14,15,21) 0.0008 -DE/DX = 0.0 ! ! D82 D(23,14,15,22) -119.0347 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.432960 0.777427 -0.823960 2 6 0 -0.432869 -0.777202 -0.824235 3 1 0 -0.405873 1.185843 -1.838901 4 1 0 -0.405743 -1.185240 -1.839329 5 8 0 -1.690933 1.144859 -0.256519 6 8 0 -1.690752 -1.145005 -0.256877 7 6 0 -2.296211 -0.000189 0.306691 8 1 0 -3.364449 -0.000239 0.057214 9 1 0 -2.176793 -0.000373 1.402952 10 6 0 0.791824 1.295764 -0.025662 11 6 0 2.013807 0.670020 -0.665537 12 6 0 2.013902 -0.669502 -0.665788 13 6 0 0.792015 -1.295661 -0.026149 14 6 0 0.694387 -0.777534 1.435743 15 6 0 0.694279 0.777074 1.436035 16 1 0 0.815925 2.389343 -0.047999 17 1 0 2.819484 1.276147 -1.071499 18 1 0 2.819670 -1.275356 -1.071978 19 1 0 0.816270 -2.389228 -0.048894 20 1 0 -0.215212 -1.177218 1.895766 21 1 0 1.540424 1.168115 2.009714 22 1 0 -0.215367 1.176459 1.896225 23 1 0 1.540579 -1.168671 2.009288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554629 0.000000 3 H 1.094368 2.209937 0.000000 4 H 2.209927 1.094370 2.371084 0.000000 5 O 1.428108 2.366293 2.038870 3.096185 0.000000 6 O 2.366299 1.428091 3.096217 2.038877 2.289864 7 C 2.314036 2.314041 3.095740 3.095741 1.412339 8 H 3.158301 3.158289 3.708802 3.708780 2.051910 9 H 2.933439 2.933445 3.879803 3.879809 2.073996 10 C 1.551144 2.536687 2.175866 3.298323 2.498029 11 C 2.454241 2.847079 2.738194 3.267109 3.757374 12 C 2.847060 2.454260 3.267080 2.738223 4.145504 13 C 2.536683 1.551156 3.298313 2.175876 3.489161 14 C 2.965649 2.525512 3.973502 3.478880 3.499871 15 C 2.525518 2.965646 3.478883 3.973504 2.947751 16 H 2.181765 3.491279 2.479623 4.180786 2.806520 17 H 3.299755 3.854242 3.316623 4.129174 4.585334 18 H 3.854222 3.299779 4.129140 3.316660 5.183430 19 H 3.491276 2.181772 4.180776 2.479628 4.338080 20 H 3.356332 2.757860 4.423589 3.739960 3.493154 21 H 3.475139 3.963510 4.312797 4.913347 3.946900 22 H 2.757894 3.356337 3.739992 4.423599 2.610095 23 H 3.963515 3.475140 4.913346 4.312806 4.574819 6 7 8 9 10 6 O 0.000000 7 C 1.412371 0.000000 8 H 2.051927 1.096983 0.000000 9 H 2.073994 1.102747 1.794865 0.000000 10 C 3.489126 3.365400 4.354435 3.540282 0.000000 11 C 4.145489 4.468854 5.467838 4.721144 1.514674 12 C 3.757362 4.468866 5.467843 4.721159 2.401147 13 C 2.498013 3.365438 4.354454 3.540328 2.591426 14 C 2.947692 3.289787 4.356453 2.974682 2.538458 15 C 3.499816 3.289769 4.356448 2.974655 1.554063 16 H 4.338049 3.939677 4.816295 4.095407 1.094072 17 H 5.183417 5.449658 6.414373 5.719720 2.281570 18 H 4.585334 5.449680 6.414384 5.719746 3.437673 19 H 2.806512 3.939731 4.816320 4.095474 3.685146 20 H 2.610006 2.870734 3.831873 2.340007 3.289628 21 H 4.574763 4.357177 5.406949 3.943505 2.172430 22 H 3.493108 2.870719 3.831879 2.339966 2.173090 23 H 3.946843 4.357195 5.406953 3.943529 3.282545 11 12 13 14 15 11 C 0.000000 12 C 1.339522 0.000000 13 C 2.401144 1.514668 0.000000 14 C 2.872570 2.483793 1.554064 0.000000 15 C 2.483791 2.872568 2.538457 1.554609 0.000000 16 H 2.184569 3.342655 3.685146 3.499339 2.194667 17 H 1.086881 2.144554 3.437671 3.875553 3.324650 18 H 2.144551 1.086882 2.281568 3.324653 3.875549 19 H 3.342655 2.184568 1.094072 2.194666 3.499338 20 H 3.865370 3.433407 2.173083 1.094869 2.204038 21 H 2.762092 3.280141 3.282537 2.197902 1.094524 22 H 3.433412 3.865375 3.289638 2.204039 1.094869 23 H 3.280155 2.762107 2.172436 1.094524 2.197901 16 17 18 19 20 16 H 0.000000 17 H 2.510181 0.000000 18 H 4.300412 2.551503 0.000000 19 H 4.778570 4.300414 2.510183 0.000000 20 H 4.190683 4.902350 4.245896 2.512892 0.000000 21 H 2.500096 3.337894 4.135679 4.173362 2.931865 22 H 2.512898 4.245897 4.902354 4.190691 2.353677 23 H 4.173370 4.135696 3.337911 2.500100 1.759478 21 22 23 21 H 0.000000 22 H 1.759475 0.000000 23 H 2.336786 2.931854 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 0.428303 -0.777331 -0.825153 2 6 0 0.428307 0.777298 -0.825189 3 1 0 0.402355 -1.185590 -1.840186 4 1 0 0.402368 1.185494 -1.840251 5 8 0 1.685603 -1.144926 -0.256327 6 8 0 1.685561 1.144937 -0.256334 7 6 0 2.290305 -0.000001 0.307751 8 1 0 3.358828 0.000022 0.059499 9 1 0 2.169631 0.000022 1.403875 10 6 0 -0.797426 -1.295717 -0.028338 11 6 0 -2.018637 -0.669801 -0.669516 12 6 0 -2.018650 0.669721 -0.669562 13 6 0 -0.797460 1.295709 -0.028428 14 6 0 -0.701538 0.777352 1.433496 15 6 0 -0.701524 -0.777257 1.433549 16 1 0 -0.821566 -2.389290 -0.050871 17 1 0 -2.823885 -1.275816 -1.076494 18 1 0 -2.823916 1.275687 -1.076582 19 1 0 -0.821623 2.389280 -0.051033 20 1 0 0.207557 1.176910 1.894622 21 1 0 -1.548350 -1.168334 2.006198 22 1 0 0.207570 -1.176767 1.894720 23 1 0 -1.548363 1.168452 2.006131 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115102 1.1809862 1.0821731 ********************************************************************** 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) 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) (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 -- -19.15183 -19.15183 -10.27628 -10.23798 -10.23780 Alpha occ. eigenvalues -- -10.19216 -10.19213 -10.18532 -10.18448 -10.18257 Alpha occ. eigenvalues -- -10.18239 -1.08218 -0.99186 -0.86267 -0.75237 Alpha occ. eigenvalues -- -0.74956 -0.74118 -0.64157 -0.61847 -0.59224 Alpha occ. eigenvalues -- -0.58780 -0.52794 -0.50955 -0.49770 -0.48526 Alpha occ. eigenvalues -- -0.44835 -0.43796 -0.43331 -0.40530 -0.40504 Alpha occ. eigenvalues -- -0.39495 -0.38605 -0.37601 -0.35192 -0.33597 Alpha occ. eigenvalues -- -0.32368 -0.30711 -0.29996 -0.26220 -0.26126 Alpha occ. eigenvalues -- -0.23773 Alpha virt. eigenvalues -- 0.01200 0.08131 0.10153 0.10908 0.13089 Alpha virt. eigenvalues -- 0.13592 0.14062 0.14499 0.15470 0.17191 Alpha virt. eigenvalues -- 0.17328 0.17610 0.20204 0.20530 0.21067 Alpha virt. eigenvalues -- 0.22024 0.22365 0.22763 0.23991 0.24674 Alpha virt. eigenvalues -- 0.25522 0.28059 0.31710 0.34531 0.39842 Alpha virt. eigenvalues -- 0.42239 0.48767 0.50029 0.51624 0.53863 Alpha virt. eigenvalues -- 0.55204 0.55505 0.56420 0.59579 0.59598 Alpha virt. eigenvalues -- 0.61127 0.62251 0.63524 0.64067 0.66716 Alpha virt. eigenvalues -- 0.67521 0.67865 0.71088 0.71142 0.76824 Alpha virt. eigenvalues -- 0.78468 0.80789 0.81095 0.82503 0.83158 Alpha virt. eigenvalues -- 0.84535 0.84827 0.85255 0.86461 0.86754 Alpha virt. eigenvalues -- 0.88028 0.89900 0.91604 0.92073 0.93371 Alpha virt. eigenvalues -- 0.94089 0.94859 0.96365 1.02682 1.03206 Alpha virt. eigenvalues -- 1.08793 1.10655 1.11224 1.16005 1.17479 Alpha virt. eigenvalues -- 1.19825 1.21352 1.25605 1.30469 1.33021 Alpha virt. eigenvalues -- 1.37305 1.39221 1.48524 1.48891 1.53244 Alpha virt. eigenvalues -- 1.58331 1.60899 1.62664 1.63874 1.67144 Alpha virt. eigenvalues -- 1.69920 1.71229 1.74328 1.76614 1.77146 Alpha virt. eigenvalues -- 1.78118 1.83546 1.83723 1.87127 1.90599 Alpha virt. eigenvalues -- 1.92547 1.93274 1.99707 2.01135 2.01480 Alpha virt. eigenvalues -- 2.02178 2.05148 2.05680 2.07263 2.09644 Alpha virt. eigenvalues -- 2.12497 2.12960 2.18738 2.21056 2.21616 Alpha virt. eigenvalues -- 2.24408 2.26305 2.31062 2.36655 2.37321 Alpha virt. eigenvalues -- 2.39123 2.41233 2.44115 2.46303 2.46838 Alpha virt. eigenvalues -- 2.48834 2.54457 2.57287 2.62386 2.66999 Alpha virt. eigenvalues -- 2.67646 2.69547 2.70666 2.72697 2.77713 Alpha virt. eigenvalues -- 2.82174 2.82568 2.86896 2.89868 2.92677 Alpha virt. eigenvalues -- 2.99072 3.15595 4.01867 4.17456 4.21396 Alpha virt. eigenvalues -- 4.26807 4.27413 4.41456 4.42803 4.56006 Alpha virt. eigenvalues -- 4.56467 4.71280 5.03156 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.15183 -19.15183 -10.27628 -10.23798 -10.23780 1 1 C 1S 0.00001 0.00000 -0.00016 0.70510 -0.69969 2 2S 0.00016 0.00014 -0.00039 0.03526 -0.03642 3 2PX 0.00030 0.00012 0.00001 0.00041 -0.00030 4 2PY -0.00011 -0.00006 -0.00015 0.00009 0.00005 5 2PZ 0.00012 0.00004 -0.00001 0.00043 -0.00051 6 3S -0.00197 -0.00072 0.00126 -0.01063 0.02621 7 3PX -0.00142 -0.00027 0.00074 0.00038 -0.00034 8 3PY 0.00034 0.00029 0.00050 0.00062 0.00514 9 3PZ -0.00054 0.00001 0.00090 -0.00153 0.00480 10 4XX 0.00021 0.00006 0.00011 -0.00617 0.00585 11 4YY 0.00010 -0.00001 -0.00007 -0.00645 0.00579 12 4ZZ 0.00005 0.00001 -0.00005 -0.00611 0.00567 13 4XY -0.00008 -0.00005 0.00003 -0.00006 -0.00001 14 4XZ 0.00008 0.00003 0.00014 0.00009 -0.00006 15 4YZ -0.00004 -0.00004 0.00001 0.00011 0.00003 16 2 C 1S -0.00001 0.00000 -0.00016 0.69932 0.70547 17 2S -0.00005 0.00020 -0.00039 0.03496 0.03671 18 2PX -0.00018 0.00026 0.00001 0.00041 0.00030 19 2PY -0.00006 0.00011 0.00015 -0.00009 0.00004 20 2PZ -0.00008 0.00010 -0.00001 0.00042 0.00051 21 3S 0.00126 -0.00168 0.00126 -0.01042 -0.02630 22 3PX 0.00104 -0.00100 0.00074 0.00037 0.00034 23 3PY 0.00012 -0.00043 -0.00050 -0.00066 0.00513 24 3PZ 0.00045 -0.00029 0.00090 -0.00149 -0.00481 25 4XX -0.00014 0.00016 0.00011 -0.00612 -0.00590 26 4YY -0.00009 0.00004 -0.00007 -0.00641 -0.00585 27 4ZZ -0.00003 0.00003 -0.00005 -0.00606 -0.00572 28 4XY -0.00004 0.00009 -0.00003 0.00006 -0.00001 29 4XZ -0.00005 0.00007 0.00014 0.00009 0.00006 30 4YZ -0.00001 0.00005 -0.00001 -0.00011 0.00003 31 3 H 1S 0.00009 0.00006 0.00005 -0.00019 -0.00015 32 2S 0.00001 0.00009 0.00025 0.00148 -0.00094 33 4 H 1S -0.00004 0.00010 0.00005 -0.00019 0.00015 34 2S 0.00004 0.00008 0.00025 0.00147 0.00095 35 5 O 1S 0.87270 0.47311 -0.00008 -0.00007 0.00019 36 2S 0.02258 0.01230 -0.00003 -0.00010 0.00066 37 2PX -0.00029 -0.00015 -0.00010 0.00009 -0.00006 38 2PY 0.00073 0.00037 -0.00002 0.00001 0.00002 39 2PZ 0.00005 0.00004 -0.00006 0.00005 0.00000 40 3S 0.01176 0.00626 0.00133 0.00111 -0.00555 41 3PX -0.00038 -0.00010 0.00062 -0.00056 0.00151 42 3PY 0.00033 0.00030 -0.00027 -0.00042 -0.00060 43 3PZ -0.00009 -0.00007 0.00032 -0.00027 0.00005 44 4XX -0.00727 -0.00392 -0.00018 -0.00036 0.00054 45 4YY -0.00728 -0.00401 -0.00050 -0.00005 0.00049 46 4ZZ -0.00725 -0.00391 0.00000 -0.00017 0.00042 47 4XY -0.00001 0.00000 -0.00016 0.00008 -0.00010 48 4XZ -0.00002 -0.00004 -0.00017 -0.00023 0.00029 49 4YZ -0.00002 -0.00001 -0.00022 0.00002 -0.00009 50 6 O 1S -0.47310 0.87271 -0.00008 -0.00006 -0.00019 51 2S -0.01220 0.02263 -0.00003 -0.00010 -0.00066 52 2PX 0.00016 -0.00028 -0.00010 0.00009 0.00006 53 2PY 0.00041 -0.00071 0.00002 -0.00001 0.00002 54 2PZ -0.00002 0.00006 -0.00006 0.00005 0.00000 55 3S -0.00644 0.01166 0.00133 0.00106 0.00556 56 3PX 0.00026 -0.00029 0.00062 -0.00055 -0.00152 57 3PY 0.00011 -0.00043 0.00027 0.00042 -0.00060 58 3PZ 0.00004 -0.00010 0.00032 -0.00027 -0.00005 59 4XX 0.00396 -0.00725 -0.00018 -0.00036 -0.00054 60 4YY 0.00392 -0.00733 -0.00050 -0.00004 -0.00049 61 4ZZ 0.00394 -0.00724 0.00000 -0.00016 -0.00042 62 4XY -0.00001 0.00000 0.00016 -0.00008 -0.00010 63 4XZ -0.00001 -0.00004 -0.00017 -0.00022 -0.00029 64 4YZ -0.00001 0.00002 0.00022 -0.00002 -0.00009 65 7 C 1S 0.00001 0.00002 0.99305 0.00004 0.00000 66 2S 0.00011 0.00038 0.04869 -0.00066 0.00000 67 2PX -0.00005 -0.00017 -0.00080 0.00003 0.00000 68 2PY -0.00041 0.00012 0.00000 0.00000 -0.00016 69 2PZ -0.00006 -0.00020 -0.00055 -0.00008 0.00000 70 3S -0.00085 -0.00285 -0.01388 0.00267 0.00001 71 3PX 0.00015 0.00052 0.00080 -0.00169 -0.00001 72 3PY 0.00116 -0.00034 0.00000 0.00000 -0.00002 73 3PZ 0.00019 0.00065 -0.00020 -0.00042 0.00000 74 4XX 0.00002 0.00008 -0.00873 0.00008 0.00000 75 4YY 0.00011 0.00036 -0.00871 -0.00002 0.00000 76 4ZZ 0.00002 0.00008 -0.00878 -0.00010 0.00000 77 4XY 0.00011 -0.00003 0.00000 0.00000 0.00001 78 4XZ 0.00002 0.00007 0.00005 0.00021 0.00000 79 4YZ 0.00014 -0.00004 0.00000 0.00000 -0.00004 80 8 H 1S 0.00005 0.00017 -0.00018 -0.00001 0.00000 81 2S 0.00003 0.00011 0.00230 0.00035 0.00000 82 9 H 1S 0.00004 0.00013 -0.00003 -0.00017 0.00000 83 2S 0.00002 0.00006 0.00294 -0.00031 0.00000 84 10 C 1S 0.00001 0.00000 0.00005 0.00135 -0.00129 85 2S 0.00003 0.00003 0.00020 -0.00023 0.00056 86 2PX 0.00004 0.00004 0.00000 -0.00008 -0.00023 87 2PY 0.00001 -0.00001 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101 2PX 0.68837 102 2PY 0.76738 103 2PZ 0.60141 104 3S 0.52880 105 3PX 0.24978 106 3PY 0.19742 107 3PZ 0.37926 108 4XX 0.00056 109 4YY 0.00282 110 4ZZ -0.01856 111 4XY 0.01249 112 4XZ 0.00419 113 4YZ 0.00741 114 12 C 1S 1.99207 115 2S 0.70481 116 2PX 0.68837 117 2PY 0.76738 118 2PZ 0.60141 119 3S 0.52879 120 3PX 0.24977 121 3PY 0.19742 122 3PZ 0.37926 123 4XX 0.00056 124 4YY 0.00282 125 4ZZ -0.01856 126 4XY 0.01249 127 4XZ 0.00419 128 4YZ 0.00741 129 13 C 1S 1.99295 130 2S 0.68124 131 2PX 0.68961 132 2PY 0.72281 133 2PZ 0.68572 134 3S 0.59377 135 3PX 0.22731 136 3PY 0.29307 137 3PZ 0.23823 138 4XX -0.00487 139 4YY 0.01098 140 4ZZ -0.00444 141 4XY 0.00600 142 4XZ 0.01053 143 4YZ 0.00589 144 14 C 1S 1.99223 145 2S 0.68035 146 2PX 0.72683 147 2PY 0.68418 148 2PZ 0.68604 149 3S 0.59557 150 3PX 0.33935 151 3PY 0.27163 152 3PZ 0.27918 153 4XX 0.00595 154 4YY -0.00232 155 4ZZ -0.00199 156 4XY 0.00707 157 4XZ 0.00963 158 4YZ 0.00714 159 15 C 1S 1.99223 160 2S 0.68035 161 2PX 0.72682 162 2PY 0.68418 163 2PZ 0.68604 164 3S 0.59557 165 3PX 0.33935 166 3PY 0.27163 167 3PZ 0.27918 168 4XX 0.00595 169 4YY -0.00232 170 4ZZ -0.00199 171 4XY 0.00707 172 4XZ 0.00964 173 4YZ 0.00715 174 16 H 1S 0.53498 175 2S 0.33522 176 17 H 1S 0.53036 177 2S 0.33891 178 18 H 1S 0.53036 179 2S 0.33891 180 19 H 1S 0.53498 181 2S 0.33522 182 20 H 1S 0.53027 183 2S 0.31902 184 21 H 1S 0.53167 185 2S 0.32674 186 22 H 1S 0.53027 187 2S 0.31902 188 23 H 1S 0.53167 189 2S 0.32674 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.895968 0.330848 0.375349 -0.036498 0.227047 -0.032038 2 C 0.330848 4.895957 -0.036496 0.375348 -0.032038 0.227049 3 H 0.375349 -0.036496 0.615005 -0.006017 -0.042461 0.002697 4 H -0.036498 0.375348 -0.006017 0.615014 0.002697 -0.042461 5 O 0.227047 -0.032038 -0.042461 0.002697 8.257464 -0.048508 6 O -0.032038 0.227049 0.002697 -0.042461 -0.048508 8.257486 7 C -0.057772 -0.057770 0.005694 0.005694 0.264215 0.264200 8 H 0.002830 0.002829 0.000248 0.000248 -0.033601 -0.033599 9 H 0.002012 0.002013 -0.000608 -0.000608 -0.053405 -0.053406 10 C 0.347116 -0.048201 -0.063393 0.003266 -0.045175 -0.001099 11 C -0.033693 -0.017403 0.002431 0.001584 0.002474 0.000846 12 C -0.017402 -0.033692 0.001584 0.002431 0.000846 0.002474 13 C -0.048201 0.347116 0.003266 -0.063394 -0.001098 -0.045178 14 C -0.024581 -0.025786 0.000110 0.006121 0.000883 -0.001634 15 C -0.025786 -0.024580 0.006121 0.000110 -0.001633 0.000883 16 H -0.036974 0.005517 -0.004994 -0.000168 0.000839 -0.000074 17 H 0.002220 0.000008 0.000333 0.000010 -0.000051 0.000003 18 H 0.000008 0.002220 0.000010 0.000333 0.000003 -0.000051 19 H 0.005517 -0.036973 -0.000168 -0.004994 -0.000074 0.000839 20 H 0.002526 -0.009895 -0.000040 0.000255 -0.000389 0.009464 21 H 0.004510 0.000201 -0.000159 0.000008 0.000158 -0.000019 22 H -0.009894 0.002526 0.000255 -0.000040 0.009461 -0.000390 23 H 0.000201 0.004510 0.000008 -0.000159 -0.000019 0.000158 7 8 9 10 11 12 1 C -0.057772 0.002830 0.002012 0.347116 -0.033693 -0.017402 2 C -0.057770 0.002829 0.002013 -0.048201 -0.017403 -0.033692 3 H 0.005694 0.000248 -0.000608 -0.063393 0.002431 0.001584 4 H 0.005694 0.000248 -0.000608 0.003266 0.001584 0.002431 5 O 0.264215 -0.033601 -0.053405 -0.045175 0.002474 0.000846 6 O 0.264200 -0.033599 -0.053406 -0.001099 0.000846 0.002474 7 C 4.641960 0.373222 0.352789 0.001076 -0.000127 -0.000127 8 H 0.373222 0.617888 -0.073481 -0.000426 0.000015 0.000015 9 H 0.352789 -0.073481 0.701778 0.002675 -0.000110 -0.000110 10 C 0.001076 -0.000426 0.002675 5.070543 0.345815 -0.051475 11 C -0.000127 0.000015 -0.000110 0.345815 4.978402 0.654522 12 C -0.000127 0.000015 -0.000110 -0.051475 0.654522 4.978391 13 C 0.001076 -0.000426 0.002675 0.009581 -0.051475 0.345818 14 C 0.000601 0.000148 -0.001133 -0.039855 -0.033367 -0.025714 15 C 0.000602 0.000148 -0.001133 0.345634 -0.025714 -0.033367 16 H -0.000360 -0.000002 0.000073 0.370090 -0.035311 0.006776 17 H 0.000001 0.000000 0.000000 -0.041981 0.366283 -0.047069 18 H 0.000001 0.000000 0.000000 0.005506 -0.047070 0.366283 19 H -0.000360 -0.000002 0.000073 -0.000011 0.006776 -0.035311 20 H -0.000480 0.000119 0.000190 0.001503 0.000880 0.005132 21 H 0.000015 -0.000002 0.000022 -0.030500 -0.004798 0.002125 22 H -0.000480 0.000119 0.000190 -0.033509 0.005132 0.000880 23 H 0.000015 -0.000002 0.000022 0.001613 0.002125 -0.004798 13 14 15 16 17 18 1 C -0.048201 -0.024581 -0.025786 -0.036974 0.002220 0.000008 2 C 0.347116 -0.025786 -0.024580 0.005517 0.000008 0.002220 3 H 0.003266 0.000110 0.006121 -0.004994 0.000333 0.000010 4 H -0.063394 0.006121 0.000110 -0.000168 0.000010 0.000333 5 O -0.001098 0.000883 -0.001633 0.000839 -0.000051 0.000003 6 O -0.045178 -0.001634 0.000883 -0.000074 0.000003 -0.000051 7 C 0.001076 0.000601 0.000602 -0.000360 0.000001 0.000001 8 H -0.000426 0.000148 0.000148 -0.000002 0.000000 0.000000 9 H 0.002675 -0.001133 -0.001133 0.000073 0.000000 0.000000 10 C 0.009581 -0.039855 0.345634 0.370090 -0.041981 0.005506 11 C -0.051475 -0.033367 -0.025714 -0.035311 0.366283 -0.047070 12 C 0.345818 -0.025714 -0.033367 0.006776 -0.047069 0.366283 13 C 5.070552 0.345632 -0.039856 -0.000011 0.005506 -0.041981 14 C 0.345632 5.086299 0.357692 0.005162 -0.000176 0.003483 15 C -0.039856 0.357692 5.086297 -0.040577 0.003483 -0.000176 16 H -0.000011 0.005162 -0.040577 0.610101 -0.005881 -0.000131 17 H 0.005506 -0.000176 0.003483 -0.005881 0.592959 -0.006582 18 H -0.041981 0.003483 -0.000176 -0.000131 -0.006582 0.592960 19 H 0.370090 -0.040577 0.005162 0.000000 -0.000131 -0.005881 20 H -0.033510 0.362107 -0.032808 -0.000134 0.000019 -0.000181 21 H 0.001613 -0.030335 0.368588 -0.002393 0.000493 -0.000003 22 H 0.001503 -0.032809 0.362107 -0.001201 -0.000181 0.000019 23 H -0.030500 0.368588 -0.030335 -0.000145 -0.000003 0.000493 19 20 21 22 23 1 C 0.005517 0.002526 0.004510 -0.009894 0.000201 2 C -0.036973 -0.009895 0.000201 0.002526 0.004510 3 H -0.000168 -0.000040 -0.000159 0.000255 0.000008 4 H -0.004994 0.000255 0.000008 -0.000040 -0.000159 5 O -0.000074 -0.000389 0.000158 0.009461 -0.000019 6 O 0.000839 0.009464 -0.000019 -0.000390 0.000158 7 C -0.000360 -0.000480 0.000015 -0.000480 0.000015 8 H -0.000002 0.000119 -0.000002 0.000119 -0.000002 9 H 0.000073 0.000190 0.000022 0.000190 0.000022 10 C -0.000011 0.001503 -0.030500 -0.033509 0.001613 11 C 0.006776 0.000880 -0.004798 0.005132 0.002125 12 C -0.035311 0.005132 0.002125 0.000880 -0.004798 13 C 0.370090 -0.033510 0.001613 0.001503 -0.030500 14 C -0.040577 0.362107 -0.030335 -0.032809 0.368588 15 C 0.005162 -0.032808 0.368588 0.362107 -0.030335 16 H 0.000000 -0.000134 -0.002393 -0.001201 -0.000145 17 H -0.000131 0.000019 0.000493 -0.000181 -0.000003 18 H -0.005881 -0.000181 -0.000003 0.000019 0.000493 19 H 0.610101 -0.001200 -0.000145 -0.000134 -0.002393 20 H -0.001200 0.587260 0.004162 -0.009996 -0.035696 21 H -0.000145 0.004162 0.591211 -0.035696 -0.010652 22 H -0.000134 -0.009996 -0.035696 0.587265 0.004162 23 H -0.002393 -0.035696 -0.010652 0.004162 0.591211 Mulliken charges: 1 1 C 0.126686 2 C 0.126691 3 H 0.141227 4 H 0.141223 5 O -0.507636 6 O -0.507644 7 C 0.206315 8 H 0.143711 9 H 0.119482 10 C -0.148795 11 C -0.118217 12 C -0.118211 13 C -0.148798 14 C -0.280858 15 C -0.280860 16 H 0.129801 17 H 0.130735 18 H 0.130734 19 H 0.129800 20 H 0.150713 21 H 0.141596 22 H 0.150710 23 H 0.141595 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.267913 2 C 0.267914 5 O -0.507636 6 O -0.507644 7 C 0.469508 10 C -0.018994 11 C 0.012517 12 C 0.012523 13 C -0.018998 14 C 0.011449 15 C 0.011446 Electronic spatial extent (au): = 1323.8361 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3956 Y= -0.0001 Z= 0.1070 Tot= 1.3997 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.4597 YY= -66.6804 ZZ= -63.5026 XY= 0.0000 XZ= 2.2498 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4212 YY= -1.7995 ZZ= 1.3783 XY= 0.0000 XZ= 2.2498 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.0230 YYY= -0.0006 ZZZ= -2.8511 XYY= -8.7965 XXY= 0.0002 XXZ= 1.5949 XZZ= 5.9707 YZZ= 0.0000 YYZ= -2.2180 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -849.6973 YYYY= -446.1381 ZZZZ= -383.2123 XXXY= 0.0010 XXXZ= 18.3464 YYYX= 0.0002 YYYZ= 0.0001 ZZZX= -7.7474 ZZZY= -0.0002 XXYY= -234.1629 XXZZ= -209.6010 YYZZ= -135.8000 XXYZ= -0.0001 YYXZ= 4.0966 ZZXY= -0.0004 N-N= 6.768651271238D+02 E-N=-2.518922476343D+03 KE= 4.960157432367D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.151831 29.025952 2 O -19.151826 29.025935 3 O -10.276277 15.888567 4 O -10.237983 15.886701 5 O -10.237799 15.895173 6 O -10.192159 15.895086 7 O -10.192131 15.885746 8 O -10.185321 15.874786 9 O -10.184478 15.888910 10 O -10.182571 15.882785 11 O -10.182388 15.889138 12 O -1.082178 2.272903 13 O -0.991857 2.736008 14 O -0.862673 1.369833 15 O -0.752367 1.586286 16 O -0.749561 1.504886 17 O -0.741182 1.507962 18 O -0.641570 1.710406 19 O -0.618470 1.581062 20 O -0.592237 1.505137 21 O -0.587799 1.480911 22 O -0.527941 1.019406 23 O -0.509546 1.090733 24 O -0.497701 1.537375 25 O -0.485261 1.473041 26 O -0.448348 1.147928 27 O -0.437963 1.530527 28 O -0.433314 1.390940 29 O -0.405296 1.380801 30 O -0.405045 1.341061 31 O -0.394954 1.177184 32 O -0.386049 1.201119 33 O -0.376009 1.489382 34 O -0.351925 1.595996 35 O -0.335970 2.232318 36 O -0.323677 1.652724 37 O -0.307107 1.458553 38 O -0.299961 1.564029 39 O -0.262197 2.081977 40 O -0.261261 1.597135 41 O -0.237735 1.751469 42 V 0.012001 1.420131 43 V 0.081308 0.928633 44 V 0.101525 1.057237 45 V 0.109085 0.991362 46 V 0.130885 1.874998 47 V 0.135916 1.155900 48 V 0.140622 1.546459 49 V 0.144995 1.066033 50 V 0.154699 1.194909 51 V 0.171914 1.351362 52 V 0.173280 1.563175 53 V 0.176102 1.276553 54 V 0.202035 1.723175 55 V 0.205304 1.205818 56 V 0.210667 1.601286 57 V 0.220243 1.666743 58 V 0.223652 1.690860 59 V 0.227627 1.186320 60 V 0.239906 1.564312 61 V 0.246743 1.897527 62 V 0.255221 1.660887 63 V 0.280589 1.671456 64 V 0.317097 2.495815 65 V 0.345306 1.893883 66 V 0.398420 2.188074 67 V 0.422391 2.115041 68 V 0.487672 1.683431 69 V 0.500291 1.874977 70 V 0.516241 1.797114 71 V 0.538632 1.935792 72 V 0.552038 2.649888 73 V 0.555047 2.022790 74 V 0.564200 2.301580 75 V 0.595793 2.315346 76 V 0.595977 2.435887 77 V 0.611270 2.342554 78 V 0.622505 2.207560 79 V 0.635244 2.521469 80 V 0.640669 2.283226 81 V 0.667165 2.358617 82 V 0.675206 2.460648 83 V 0.678650 2.701696 84 V 0.710876 2.371460 85 V 0.711421 2.257603 86 V 0.768237 2.206842 87 V 0.784683 2.153920 88 V 0.807886 2.693040 89 V 0.810953 2.249226 90 V 0.825026 2.395188 91 V 0.831578 2.609376 92 V 0.845348 2.784479 93 V 0.848273 2.792934 94 V 0.852546 2.492532 95 V 0.864612 2.688590 96 V 0.867537 2.607174 97 V 0.880279 2.586382 98 V 0.899000 2.533279 99 V 0.916035 2.689561 100 V 0.920731 2.403187 101 V 0.933708 2.518194 102 V 0.940890 2.862102 103 V 0.948589 2.797676 104 V 0.963654 2.540173 105 V 1.026821 2.599975 106 V 1.032057 2.802274 107 V 1.087934 2.312708 108 V 1.106551 2.872542 109 V 1.112241 3.112484 110 V 1.160048 2.386149 111 V 1.174792 2.557211 112 V 1.198247 2.562498 113 V 1.213516 2.288460 114 V 1.256046 2.482528 115 V 1.304691 2.609019 116 V 1.330205 2.550718 117 V 1.373055 2.938942 118 V 1.392208 2.868376 119 V 1.485237 2.626408 120 V 1.488909 2.678650 121 V 1.532444 2.725635 122 V 1.583313 2.743488 123 V 1.608994 2.758671 124 V 1.626638 2.900405 125 V 1.638737 2.834855 126 V 1.671435 2.897490 127 V 1.699201 2.985528 128 V 1.712287 3.009319 129 V 1.743284 2.988662 130 V 1.766138 3.038815 131 V 1.771460 3.106080 132 V 1.781175 3.047476 133 V 1.835458 3.347814 134 V 1.837235 3.057167 135 V 1.871272 3.326254 136 V 1.905989 3.274545 137 V 1.925467 3.387352 138 V 1.932740 3.290486 139 V 1.997073 3.525027 140 V 2.011352 3.877114 141 V 2.014800 3.693330 142 V 2.021783 3.390630 143 V 2.051475 3.637627 144 V 2.056796 3.502472 145 V 2.072632 3.515844 146 V 2.096437 3.527801 147 V 2.124974 3.542158 148 V 2.129598 3.629519 149 V 2.187378 3.452642 150 V 2.210559 3.741692 151 V 2.216164 3.874024 152 V 2.244083 3.805970 153 V 2.263053 3.674955 154 V 2.310619 3.759562 155 V 2.366546 3.767897 156 V 2.373210 3.814507 157 V 2.391228 3.785348 158 V 2.412334 3.733810 159 V 2.441145 4.009336 160 V 2.463030 3.895630 161 V 2.468381 3.929070 162 V 2.488339 3.944728 163 V 2.544566 3.988165 164 V 2.572866 4.036111 165 V 2.623857 4.313206 166 V 2.669987 4.162917 167 V 2.676457 4.200246 168 V 2.695470 4.183636 169 V 2.706655 4.236214 170 V 2.726969 4.238461 171 V 2.777134 4.474575 172 V 2.821743 4.340479 173 V 2.825682 4.374269 174 V 2.868958 4.647957 175 V 2.898675 4.626144 176 V 2.926771 4.663689 177 V 2.990724 4.591567 178 V 3.155955 5.126539 179 V 4.018667 10.853956 180 V 4.174555 10.154311 181 V 4.213956 10.609869 182 V 4.268067 10.215055 183 V 4.274132 10.388649 184 V 4.414556 10.638119 185 V 4.428030 10.558979 186 V 4.560060 10.554816 187 V 4.564672 10.637062 188 V 4.712799 11.132473 189 V 5.031564 12.107944 Total kinetic energy from orbitals= 4.960157432367D+02 1|1| IMPERIAL COLLEGE-CHWS-145|FOpt|RB3LYP|6-31G(d)|C9H12O2|HZ4315|21- Mar-2018|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid= ultrafine pop=full gfprint||Title Card Required||0,1|C,-0.4329595664,0 .7774273996,-0.8239602567|C,-0.4328689146,-0.7772016459,-0.8242352541| H,-0.4058733785,1.1858431741,-1.8389005388|H,-0.4057427799,-1.18524035 39,-1.8393287077|O,-1.6909327376,1.1448591037,-0.25651874|O,-1.6907523 387,-1.1450045585,-0.2568773407|C,-2.2962107764,-0.0001889701,0.306690 5166|H,-3.3644494243,-0.0002386463,0.0572138002|H,-2.1767930377,-0.000 3727969,1.4029520028|C,0.7918242769,1.295764299,-0.0256624927|C,2.0138 068383,0.6700201883,-0.6655366182|C,2.0139016657,-0.669501789,-0.66578 83043|C,0.7920154162,-1.2956612578,-0.0261490841|C,0.6943870592,-0.777 5343159,1.4357433872|C,0.6942785478,0.7770741612,1.4360346786|H,0.8159 24602,2.3893425734,-0.0479993561|H,2.8194841093,1.2761468643,-1.071498 8145|H,2.8196695869,-1.275356266,-1.0719777195|H,0.8162699011,-2.38922 75814,-0.0488944577|H,-0.2152115074,-1.1772181563,1.8957657675|H,1.540 4243473,1.168115187,2.0097135167|H,-0.2153673372,1.1764592076,1.896224 895|H,1.540579448,-1.1686708203,2.0092881205||Version=EM64W-G09RevD.01 |State=1-A|HF=-500.58488|RMSD=8.116e-009|RMSF=5.762e-005|Dipole=0.5490 377,0.0000635,0.0427168|Quadrupole=0.3169632,-1.3378688,1.0209056,0.00 03776,-1.6734825,-0.0004682|PG=C01 [X(C9H12O2)]||@ Other things may change us, but we start and end with family. -- Anthony Brandt Job cpu time: 0 days 0 hours 8 minutes 41.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 21 13:47:04 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=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: "\\icnas1.cc.ic.ac.uk\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 2\Product\Exo\6-31G\MIN(6-31G).chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.4329595664,0.7774273996,-0.8239602567 C,0,-0.4328689146,-0.7772016459,-0.8242352541 H,0,-0.4058733785,1.1858431741,-1.8389005388 H,0,-0.4057427799,-1.1852403539,-1.8393287077 O,0,-1.6909327376,1.1448591037,-0.25651874 O,0,-1.6907523387,-1.1450045585,-0.2568773407 C,0,-2.2962107764,-0.0001889701,0.3066905166 H,0,-3.3644494243,-0.0002386463,0.0572138002 H,0,-2.1767930377,-0.0003727969,1.4029520028 C,0,0.7918242769,1.295764299,-0.0256624927 C,0,2.0138068383,0.6700201883,-0.6655366182 C,0,2.0139016657,-0.669501789,-0.6657883043 C,0,0.7920154162,-1.2956612578,-0.0261490841 C,0,0.6943870592,-0.7775343159,1.4357433872 C,0,0.6942785478,0.7770741612,1.4360346786 H,0,0.815924602,2.3893425734,-0.0479993561 H,0,2.8194841093,1.2761468643,-1.0714988145 H,0,2.8196695869,-1.275356266,-1.0719777195 H,0,0.8162699011,-2.3892275814,-0.0488944577 H,0,-0.2152115074,-1.1772181563,1.8957657675 H,0,1.5404243473,1.168115187,2.0097135167 H,0,-0.2153673372,1.1764592076,1.896224895 H,0,1.540579448,-1.1686708203,2.0092881205 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5546 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0944 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.4281 calculate D2E/DX2 analytically ! ! R4 R(1,10) 1.5511 calculate D2E/DX2 analytically ! ! R5 R(2,4) 1.0944 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.4281 calculate D2E/DX2 analytically ! ! R7 R(2,13) 1.5512 calculate D2E/DX2 analytically ! ! R8 R(5,7) 1.4123 calculate D2E/DX2 analytically ! ! R9 R(6,7) 1.4124 calculate D2E/DX2 analytically ! ! R10 R(7,8) 1.097 calculate D2E/DX2 analytically ! ! R11 R(7,9) 1.1027 calculate D2E/DX2 analytically ! ! R12 R(10,11) 1.5147 calculate D2E/DX2 analytically ! ! R13 R(10,15) 1.5541 calculate D2E/DX2 analytically ! ! R14 R(10,16) 1.0941 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.3395 calculate D2E/DX2 analytically ! ! R16 R(11,17) 1.0869 calculate D2E/DX2 analytically ! ! R17 R(12,13) 1.5147 calculate D2E/DX2 analytically ! ! R18 R(12,18) 1.0869 calculate D2E/DX2 analytically ! ! R19 R(13,14) 1.5541 calculate D2E/DX2 analytically ! ! R20 R(13,19) 1.0941 calculate D2E/DX2 analytically ! ! R21 R(14,15) 1.5546 calculate D2E/DX2 analytically ! ! R22 R(14,20) 1.0949 calculate D2E/DX2 analytically ! ! R23 R(14,23) 1.0945 calculate D2E/DX2 analytically ! ! R24 R(15,21) 1.0945 calculate D2E/DX2 analytically ! ! R25 R(15,22) 1.0949 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 111.9028 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 104.9163 calculate D2E/DX2 analytically ! ! A3 A(2,1,10) 109.5245 calculate D2E/DX2 analytically ! ! A4 A(3,1,5) 107.1146 calculate D2E/DX2 analytically ! ! A5 A(3,1,10) 109.4538 calculate D2E/DX2 analytically ! ! A6 A(5,1,10) 113.8953 calculate D2E/DX2 analytically ! ! A7 A(1,2,4) 111.9019 calculate D2E/DX2 analytically ! ! A8 A(1,2,6) 104.9174 calculate D2E/DX2 analytically ! ! A9 A(1,2,13) 109.5236 calculate D2E/DX2 analytically ! ! A10 A(4,2,6) 107.1161 calculate D2E/DX2 analytically ! ! A11 A(4,2,13) 109.4536 calculate D2E/DX2 analytically ! ! A12 A(6,2,13) 113.8945 calculate D2E/DX2 analytically ! ! A13 A(1,5,7) 109.1089 calculate D2E/DX2 analytically ! ! A14 A(2,6,7) 109.1083 calculate D2E/DX2 analytically ! ! A15 A(5,7,6) 108.3199 calculate D2E/DX2 analytically ! ! A16 A(5,7,8) 109.0674 calculate D2E/DX2 analytically ! ! A17 A(5,7,9) 110.497 calculate D2E/DX2 analytically ! ! A18 A(6,7,8) 109.0666 calculate D2E/DX2 analytically ! ! A19 A(6,7,9) 110.4946 calculate D2E/DX2 analytically ! ! A20 A(8,7,9) 109.3621 calculate D2E/DX2 analytically ! ! A21 A(1,10,11) 106.3531 calculate D2E/DX2 analytically ! ! A22 A(1,10,15) 108.8426 calculate D2E/DX2 analytically ! ! A23 A(1,10,16) 109.9317 calculate D2E/DX2 analytically ! ! A24 A(11,10,15) 108.065 calculate D2E/DX2 analytically ! ! A25 A(11,10,16) 112.7393 calculate D2E/DX2 analytically ! ! A26 A(15,10,16) 110.7443 calculate D2E/DX2 analytically ! ! A27 A(10,11,12) 114.4097 calculate D2E/DX2 analytically ! ! A28 A(10,11,17) 121.6975 calculate D2E/DX2 analytically ! ! A29 A(12,11,17) 123.8867 calculate D2E/DX2 analytically ! ! A30 A(11,12,13) 114.4098 calculate D2E/DX2 analytically ! ! A31 A(11,12,18) 123.8863 calculate D2E/DX2 analytically ! ! A32 A(13,12,18) 121.6977 calculate D2E/DX2 analytically ! ! A33 A(2,13,12) 106.3539 calculate D2E/DX2 analytically ! ! A34 A(2,13,14) 108.8415 calculate D2E/DX2 analytically ! ! A35 A(2,13,19) 109.9315 calculate D2E/DX2 analytically ! ! A36 A(12,13,14) 108.0653 calculate D2E/DX2 analytically ! ! A37 A(12,13,19) 112.7396 calculate D2E/DX2 analytically ! ! A38 A(14,13,19) 110.7442 calculate D2E/DX2 analytically ! ! A39 A(13,14,15) 109.4863 calculate D2E/DX2 analytically ! ! A40 A(13,14,20) 109.0095 calculate D2E/DX2 analytically ! ! A41 A(13,14,23) 108.979 calculate D2E/DX2 analytically ! ! A42 A(15,14,20) 111.4024 calculate D2E/DX2 analytically ! ! A43 A(15,14,23) 110.9353 calculate D2E/DX2 analytically ! ! A44 A(20,14,23) 106.9577 calculate D2E/DX2 analytically ! ! A45 A(10,15,14) 109.4864 calculate D2E/DX2 analytically ! ! A46 A(10,15,21) 108.9786 calculate D2E/DX2 analytically ! ! A47 A(10,15,22) 109.01 calculate D2E/DX2 analytically ! ! A48 A(14,15,21) 110.9354 calculate D2E/DX2 analytically ! ! A49 A(14,15,22) 111.4024 calculate D2E/DX2 analytically ! ! A50 A(21,15,22) 106.9575 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) -0.0004 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,6) -115.8094 calculate D2E/DX2 analytically ! ! D3 D(3,1,2,13) 121.5604 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,4) 115.8064 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,6) -0.0026 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,13) -122.6328 calculate D2E/DX2 analytically ! ! D7 D(10,1,2,4) -121.5626 calculate D2E/DX2 analytically ! ! D8 D(10,1,2,6) 122.6284 calculate D2E/DX2 analytically ! ! D9 D(10,1,2,13) -0.0018 calculate D2E/DX2 analytically ! ! D10 D(2,1,5,7) 11.4406 calculate D2E/DX2 analytically ! ! D11 D(3,1,5,7) 130.5154 calculate D2E/DX2 analytically ! ! D12 D(10,1,5,7) -108.3154 calculate D2E/DX2 analytically ! ! D13 D(2,1,10,11) 55.8758 calculate D2E/DX2 analytically ! ! D14 D(2,1,10,15) -60.3304 calculate D2E/DX2 analytically ! ! D15 D(2,1,10,16) 178.2133 calculate D2E/DX2 analytically ! ! D16 D(3,1,10,11) -67.1491 calculate D2E/DX2 analytically ! ! D17 D(3,1,10,15) 176.6448 calculate D2E/DX2 analytically ! ! D18 D(3,1,10,16) 55.1884 calculate D2E/DX2 analytically ! ! D19 D(5,1,10,11) 172.9933 calculate D2E/DX2 analytically ! ! D20 D(5,1,10,15) 56.7871 calculate D2E/DX2 analytically ! ! D21 D(5,1,10,16) -64.6692 calculate D2E/DX2 analytically ! ! D22 D(1,2,6,7) -11.436 calculate D2E/DX2 analytically ! ! D23 D(4,2,6,7) -130.5112 calculate D2E/DX2 analytically ! ! D24 D(13,2,6,7) 108.3192 calculate D2E/DX2 analytically ! ! D25 D(1,2,13,12) -55.8733 calculate D2E/DX2 analytically ! ! D26 D(1,2,13,14) 60.3332 calculate D2E/DX2 analytically ! ! D27 D(1,2,13,19) -178.2115 calculate D2E/DX2 analytically ! ! D28 D(4,2,13,12) 67.1498 calculate D2E/DX2 analytically ! ! D29 D(4,2,13,14) -176.6437 calculate D2E/DX2 analytically ! ! D30 D(4,2,13,19) -55.1884 calculate D2E/DX2 analytically ! ! D31 D(6,2,13,12) -172.9912 calculate D2E/DX2 analytically ! ! D32 D(6,2,13,14) -56.7847 calculate D2E/DX2 analytically ! ! D33 D(6,2,13,19) 64.6706 calculate D2E/DX2 analytically ! ! D34 D(1,5,7,6) -19.1046 calculate D2E/DX2 analytically ! ! D35 D(1,5,7,8) -137.6938 calculate D2E/DX2 analytically ! ! D36 D(1,5,7,9) 102.061 calculate D2E/DX2 analytically ! ! D37 D(2,6,7,5) 19.1027 calculate D2E/DX2 analytically ! ! D38 D(2,6,7,8) 137.6925 calculate D2E/DX2 analytically ! ! D39 D(2,6,7,9) -102.0643 calculate D2E/DX2 analytically ! ! D40 D(1,10,11,12) -58.9592 calculate D2E/DX2 analytically ! ! D41 D(1,10,11,17) 121.9062 calculate D2E/DX2 analytically ! ! D42 D(15,10,11,12) 57.7681 calculate D2E/DX2 analytically ! ! D43 D(15,10,11,17) -121.3665 calculate D2E/DX2 analytically ! ! D44 D(16,10,11,12) -179.5028 calculate D2E/DX2 analytically ! ! D45 D(16,10,11,17) 1.3626 calculate D2E/DX2 analytically ! ! D46 D(1,10,15,14) 60.3078 calculate D2E/DX2 analytically ! ! D47 D(1,10,15,21) -178.1917 calculate D2E/DX2 analytically ! ! D48 D(1,10,15,22) -61.7873 calculate D2E/DX2 analytically ! ! D49 D(11,10,15,14) -54.7943 calculate D2E/DX2 analytically ! ! D50 D(11,10,15,21) 66.7062 calculate D2E/DX2 analytically ! ! D51 D(11,10,15,22) -176.8894 calculate D2E/DX2 analytically ! ! D52 D(16,10,15,14) -178.7331 calculate D2E/DX2 analytically ! ! D53 D(16,10,15,21) -57.2326 calculate D2E/DX2 analytically ! ! D54 D(16,10,15,22) 59.1718 calculate D2E/DX2 analytically ! ! D55 D(10,11,12,13) -0.0002 calculate D2E/DX2 analytically ! ! D56 D(10,11,12,18) -179.1128 calculate D2E/DX2 analytically ! ! D57 D(17,11,12,13) 179.1129 calculate D2E/DX2 analytically ! ! D58 D(17,11,12,18) 0.0002 calculate D2E/DX2 analytically ! ! D59 D(11,12,13,2) 58.9589 calculate D2E/DX2 analytically ! ! D60 D(11,12,13,14) -57.7678 calculate D2E/DX2 analytically ! ! D61 D(11,12,13,19) 179.5029 calculate D2E/DX2 analytically ! ! D62 D(18,12,13,2) -121.9068 calculate D2E/DX2 analytically ! ! D63 D(18,12,13,14) 121.3665 calculate D2E/DX2 analytically ! ! D64 D(18,12,13,19) -1.3628 calculate D2E/DX2 analytically ! ! D65 D(2,13,14,15) -60.3089 calculate D2E/DX2 analytically ! ! D66 D(2,13,14,20) 61.7858 calculate D2E/DX2 analytically ! ! D67 D(2,13,14,23) 178.1904 calculate D2E/DX2 analytically ! ! D68 D(12,13,14,15) 54.7938 calculate D2E/DX2 analytically ! ! D69 D(12,13,14,20) 176.8885 calculate D2E/DX2 analytically ! ! D70 D(12,13,14,23) -66.7068 calculate D2E/DX2 analytically ! ! D71 D(19,13,14,15) 178.733 calculate D2E/DX2 analytically ! ! D72 D(19,13,14,20) -59.1723 calculate D2E/DX2 analytically ! ! D73 D(19,13,14,23) 57.2324 calculate D2E/DX2 analytically ! ! D74 D(13,14,15,10) 0.0004 calculate D2E/DX2 analytically ! ! D75 D(13,14,15,21) -120.3131 calculate D2E/DX2 analytically ! ! D76 D(13,14,15,22) 120.6513 calculate D2E/DX2 analytically ! ! D77 D(20,14,15,10) -120.6498 calculate D2E/DX2 analytically ! ! D78 D(20,14,15,21) 119.0367 calculate D2E/DX2 analytically ! ! D79 D(20,14,15,22) 0.0011 calculate D2E/DX2 analytically ! ! D80 D(23,14,15,10) 120.3144 calculate D2E/DX2 analytically ! ! D81 D(23,14,15,21) 0.0008 calculate D2E/DX2 analytically ! ! D82 D(23,14,15,22) -119.0347 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.432960 0.777427 -0.823960 2 6 0 -0.432869 -0.777202 -0.824235 3 1 0 -0.405873 1.185843 -1.838901 4 1 0 -0.405743 -1.185240 -1.839329 5 8 0 -1.690933 1.144859 -0.256519 6 8 0 -1.690752 -1.145005 -0.256877 7 6 0 -2.296211 -0.000189 0.306691 8 1 0 -3.364449 -0.000239 0.057214 9 1 0 -2.176793 -0.000373 1.402952 10 6 0 0.791824 1.295764 -0.025662 11 6 0 2.013807 0.670020 -0.665537 12 6 0 2.013902 -0.669502 -0.665788 13 6 0 0.792015 -1.295661 -0.026149 14 6 0 0.694387 -0.777534 1.435743 15 6 0 0.694279 0.777074 1.436035 16 1 0 0.815925 2.389343 -0.047999 17 1 0 2.819484 1.276147 -1.071499 18 1 0 2.819670 -1.275356 -1.071978 19 1 0 0.816270 -2.389228 -0.048894 20 1 0 -0.215212 -1.177218 1.895766 21 1 0 1.540424 1.168115 2.009714 22 1 0 -0.215367 1.176459 1.896225 23 1 0 1.540579 -1.168671 2.009288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554629 0.000000 3 H 1.094368 2.209937 0.000000 4 H 2.209927 1.094370 2.371084 0.000000 5 O 1.428108 2.366293 2.038870 3.096185 0.000000 6 O 2.366299 1.428091 3.096217 2.038877 2.289864 7 C 2.314036 2.314041 3.095740 3.095741 1.412339 8 H 3.158301 3.158289 3.708802 3.708780 2.051910 9 H 2.933439 2.933445 3.879803 3.879809 2.073996 10 C 1.551144 2.536687 2.175866 3.298323 2.498029 11 C 2.454241 2.847079 2.738194 3.267109 3.757374 12 C 2.847060 2.454260 3.267080 2.738223 4.145504 13 C 2.536683 1.551156 3.298313 2.175876 3.489161 14 C 2.965649 2.525512 3.973502 3.478880 3.499871 15 C 2.525518 2.965646 3.478883 3.973504 2.947751 16 H 2.181765 3.491279 2.479623 4.180786 2.806520 17 H 3.299755 3.854242 3.316623 4.129174 4.585334 18 H 3.854222 3.299779 4.129140 3.316660 5.183430 19 H 3.491276 2.181772 4.180776 2.479628 4.338080 20 H 3.356332 2.757860 4.423589 3.739960 3.493154 21 H 3.475139 3.963510 4.312797 4.913347 3.946900 22 H 2.757894 3.356337 3.739992 4.423599 2.610095 23 H 3.963515 3.475140 4.913346 4.312806 4.574819 6 7 8 9 10 6 O 0.000000 7 C 1.412371 0.000000 8 H 2.051927 1.096983 0.000000 9 H 2.073994 1.102747 1.794865 0.000000 10 C 3.489126 3.365400 4.354435 3.540282 0.000000 11 C 4.145489 4.468854 5.467838 4.721144 1.514674 12 C 3.757362 4.468866 5.467843 4.721159 2.401147 13 C 2.498013 3.365438 4.354454 3.540328 2.591426 14 C 2.947692 3.289787 4.356453 2.974682 2.538458 15 C 3.499816 3.289769 4.356448 2.974655 1.554063 16 H 4.338049 3.939677 4.816295 4.095407 1.094072 17 H 5.183417 5.449658 6.414373 5.719720 2.281570 18 H 4.585334 5.449680 6.414384 5.719746 3.437673 19 H 2.806512 3.939731 4.816320 4.095474 3.685146 20 H 2.610006 2.870734 3.831873 2.340007 3.289628 21 H 4.574763 4.357177 5.406949 3.943505 2.172430 22 H 3.493108 2.870719 3.831879 2.339966 2.173090 23 H 3.946843 4.357195 5.406953 3.943529 3.282545 11 12 13 14 15 11 C 0.000000 12 C 1.339522 0.000000 13 C 2.401144 1.514668 0.000000 14 C 2.872570 2.483793 1.554064 0.000000 15 C 2.483791 2.872568 2.538457 1.554609 0.000000 16 H 2.184569 3.342655 3.685146 3.499339 2.194667 17 H 1.086881 2.144554 3.437671 3.875553 3.324650 18 H 2.144551 1.086882 2.281568 3.324653 3.875549 19 H 3.342655 2.184568 1.094072 2.194666 3.499338 20 H 3.865370 3.433407 2.173083 1.094869 2.204038 21 H 2.762092 3.280141 3.282537 2.197902 1.094524 22 H 3.433412 3.865375 3.289638 2.204039 1.094869 23 H 3.280155 2.762107 2.172436 1.094524 2.197901 16 17 18 19 20 16 H 0.000000 17 H 2.510181 0.000000 18 H 4.300412 2.551503 0.000000 19 H 4.778570 4.300414 2.510183 0.000000 20 H 4.190683 4.902350 4.245896 2.512892 0.000000 21 H 2.500096 3.337894 4.135679 4.173362 2.931865 22 H 2.512898 4.245897 4.902354 4.190691 2.353677 23 H 4.173370 4.135696 3.337911 2.500100 1.759478 21 22 23 21 H 0.000000 22 H 1.759475 0.000000 23 H 2.336786 2.931854 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 0.428303 -0.777331 -0.825153 2 6 0 0.428307 0.777298 -0.825189 3 1 0 0.402355 -1.185590 -1.840186 4 1 0 0.402368 1.185494 -1.840251 5 8 0 1.685603 -1.144926 -0.256327 6 8 0 1.685561 1.144937 -0.256334 7 6 0 2.290305 -0.000001 0.307751 8 1 0 3.358828 0.000022 0.059499 9 1 0 2.169631 0.000022 1.403875 10 6 0 -0.797426 -1.295717 -0.028338 11 6 0 -2.018637 -0.669801 -0.669516 12 6 0 -2.018650 0.669721 -0.669562 13 6 0 -0.797460 1.295709 -0.028428 14 6 0 -0.701538 0.777352 1.433496 15 6 0 -0.701524 -0.777257 1.433549 16 1 0 -0.821566 -2.389290 -0.050871 17 1 0 -2.823885 -1.275816 -1.076494 18 1 0 -2.823916 1.275687 -1.076582 19 1 0 -0.821623 2.389280 -0.051033 20 1 0 0.207557 1.176910 1.894622 21 1 0 -1.548350 -1.168334 2.006198 22 1 0 0.207570 -1.176767 1.894720 23 1 0 -1.548363 1.168452 2.006131 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115102 1.1809862 1.0821731 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 0.809375562076 -1.468943501973 -1.559312892577 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 0.809375562076 -1.468943501973 -1.559312892577 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 0.809375562076 -1.468943501973 -1.559312892577 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 0.809375562076 -1.468943501973 -1.559312892577 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 0.809381992161 1.468879682436 -1.559382004300 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 0.809381992161 1.468879682436 -1.559382004300 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 0.809381992161 1.468879682436 -1.559382004300 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 0.809381992161 1.468879682436 -1.559382004300 0.8000000000D+00 0.1000000000D+01 Atom H3 Shell 9 S 3 bf 31 - 31 0.760340980583 -2.240440215976 -3.477447845612 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H3 Shell 10 S 1 bf 32 - 32 0.760340980583 -2.240440215976 -3.477447845612 0.1612777588D+00 0.1000000000D+01 Atom H4 Shell 11 S 3 bf 33 - 33 0.760365284500 2.240258368153 -3.477569770423 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 12 S 1 bf 34 - 34 0.760365284500 2.240258368153 -3.477569770423 0.1612777588D+00 0.1000000000D+01 Atom O5 Shell 13 S 6 bf 35 - 35 3.185328366083 -2.163596994590 -0.484387524638 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O5 Shell 14 SP 3 bf 36 - 39 3.185328366083 -2.163596994590 -0.484387524638 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O5 Shell 15 SP 1 bf 40 - 43 3.185328366083 -2.163596994590 -0.484387524638 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O5 Shell 16 D 1 bf 44 - 49 3.185328366083 -2.163596994590 -0.484387524638 0.8000000000D+00 0.1000000000D+01 Atom O6 Shell 17 S 6 bf 50 - 50 3.185249156002 2.163618274402 -0.484401641642 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O6 Shell 18 SP 3 bf 51 - 54 3.185249156002 2.163618274402 -0.484401641642 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O6 Shell 19 SP 1 bf 55 - 58 3.185249156002 2.163618274402 -0.484401641642 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O6 Shell 20 D 1 bf 59 - 64 3.185249156002 2.163618274402 -0.484401641642 0.8000000000D+00 0.1000000000D+01 Atom C7 Shell 21 S 6 bf 65 - 65 4.328048435450 -0.000002149774 0.581565461625 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 22 SP 3 bf 66 - 69 4.328048435450 -0.000002149774 0.581565461625 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 23 SP 1 bf 70 - 73 4.328048435450 -0.000002149774 0.581565461625 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 24 D 1 bf 74 - 79 4.328048435450 -0.000002149774 0.581565461625 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 6.347265731824 0.000041951259 0.112435894298 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 26 S 1 bf 81 - 81 6.347265731824 0.000041951259 0.112435894298 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 27 S 3 bf 82 - 82 4.100008319919 0.000041169227 2.652939566388 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 28 S 1 bf 83 - 83 4.100008319919 0.000041169227 2.652939566388 0.1612777588D+00 0.1000000000D+01 Atom C10 Shell 29 S 6 bf 84 - 84 -1.506916368688 -2.448549665229 -0.053551741970 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C10 Shell 30 SP 3 bf 85 - 88 -1.506916368688 -2.448549665229 -0.053551741970 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C10 Shell 31 SP 1 bf 89 - 92 -1.506916368688 -2.448549665229 -0.053551741970 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 32 D 1 bf 93 - 98 -1.506916368688 -2.448549665229 -0.053551741970 0.8000000000D+00 0.1000000000D+01 Atom C11 Shell 33 S 6 bf 99 - 99 -3.814670567994 -1.265739595237 -1.265201995436 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C11 Shell 34 SP 3 bf 100 - 103 -3.814670567994 -1.265739595237 -1.265201995436 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C11 Shell 35 SP 1 bf 104 - 107 -3.814670567994 -1.265739595237 -1.265201995436 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 36 D 1 bf 108 - 113 -3.814670567994 -1.265739595237 -1.265201995436 0.8000000000D+00 0.1000000000D+01 Atom C12 Shell 37 S 6 bf 114 - 114 -3.814696589505 1.265590140240 -1.265289433071 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C12 Shell 38 SP 3 bf 115 - 118 -3.814696589505 1.265590140240 -1.265289433071 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C12 Shell 39 SP 1 bf 119 - 122 -3.814696589505 1.265590140240 -1.265289433071 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 40 D 1 bf 123 - 128 -3.814696589505 1.265590140240 -1.265289433071 0.8000000000D+00 0.1000000000D+01 Atom C13 Shell 41 S 6 bf 129 - 129 -1.506981236887 2.448535027074 -0.053720313605 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C13 Shell 42 SP 3 bf 130 - 133 -1.506981236887 2.448535027074 -0.053720313605 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C13 Shell 43 SP 1 bf 134 - 137 -1.506981236887 2.448535027074 -0.053720313605 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 44 D 1 bf 138 - 143 -1.506981236887 2.448535027074 -0.053720313605 0.8000000000D+00 0.1000000000D+01 Atom C14 Shell 45 S 6 bf 144 - 144 -1.325714612117 1.468982186966 2.708915388698 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C14 Shell 46 SP 3 bf 145 - 148 -1.325714612117 1.468982186966 2.708915388698 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C14 Shell 47 SP 1 bf 149 - 152 -1.325714612117 1.468982186966 2.708915388698 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 48 D 1 bf 153 - 158 -1.325714612117 1.468982186966 2.708915388698 0.8000000000D+00 0.1000000000D+01 Atom C15 Shell 49 S 6 bf 159 - 159 -1.325687325414 -1.468802135419 2.709015336323 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 50 SP 3 bf 160 - 163 -1.325687325414 -1.468802135419 2.709015336323 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 51 SP 1 bf 164 - 167 -1.325687325414 -1.468802135419 2.709015336323 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 52 D 1 bf 168 - 173 -1.325687325414 -1.468802135419 2.709015336323 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 53 S 3 bf 174 - 174 -1.552535599916 -4.515103853001 -0.096131521646 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 54 S 1 bf 175 - 175 -1.552535599916 -4.515103853001 -0.096131521646 0.1612777588D+00 0.1000000000D+01 Atom H17 Shell 55 S 3 bf 176 - 176 -5.336369095258 -2.410943276032 -2.034278915796 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 56 S 1 bf 177 - 177 -5.336369095258 -2.410943276032 -2.034278915796 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 57 S 3 bf 178 - 178 -5.336427829828 2.410698961859 -2.034444525358 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 58 S 1 bf 179 - 179 -5.336427829828 2.410698961859 -2.034444525358 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 59 S 3 bf 180 - 180 -1.552641689561 4.515085222351 -0.096438251551 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 60 S 1 bf 181 - 181 -1.552641689561 4.515085222351 -0.096438251551 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 61 S 3 bf 182 - 182 0.392226007648 2.224037908633 3.580316319872 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 62 S 1 bf 183 - 183 0.392226007648 2.224037908633 3.580316319872 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 63 S 3 bf 184 - 184 -2.925956704358 -2.207832135385 3.791165189556 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 64 S 1 bf 185 - 185 -2.925956704358 -2.207832135385 3.791165189556 0.1612777588D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 0.392251300082 -2.223767804764 3.580501849384 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 0.392251300082 -2.223767804764 3.580501849384 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -2.925982616810 2.208053530673 3.791038507006 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 -2.925982616810 2.208053530673 3.791038507006 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 676.8651271238 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.26D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 2\Product\Exo\6-31G\MIN(6-31G).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164758057. 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(RB3LYP) = -500.584879981 A.U. after 1 cycles NFock= 1 Conv=0.32D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 7.58D+01 3.95D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.31D+01 8.21D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 9.72D-02 3.91D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 2.90D-04 2.21D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 3.92D-07 8.52D-05. 49 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 2.92D-10 2.09D-06. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 2.13D-13 5.91D-08. 1 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 1.63D-16 1.75D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 399 with 72 vectors. Isotropic polarizability for W= 0.000000 87.54 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) (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) (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 -- -19.15183 -19.15183 -10.27628 -10.23798 -10.23780 Alpha occ. eigenvalues -- -10.19216 -10.19213 -10.18532 -10.18448 -10.18257 Alpha occ. eigenvalues -- -10.18239 -1.08218 -0.99186 -0.86267 -0.75237 Alpha occ. eigenvalues -- -0.74956 -0.74118 -0.64157 -0.61847 -0.59224 Alpha occ. eigenvalues -- -0.58780 -0.52794 -0.50955 -0.49770 -0.48526 Alpha occ. eigenvalues -- -0.44835 -0.43796 -0.43331 -0.40530 -0.40504 Alpha occ. eigenvalues -- -0.39495 -0.38605 -0.37601 -0.35192 -0.33597 Alpha occ. eigenvalues -- -0.32368 -0.30711 -0.29996 -0.26220 -0.26126 Alpha occ. eigenvalues -- -0.23773 Alpha virt. eigenvalues -- 0.01200 0.08131 0.10153 0.10908 0.13089 Alpha virt. eigenvalues -- 0.13592 0.14062 0.14499 0.15470 0.17191 Alpha virt. eigenvalues -- 0.17328 0.17610 0.20204 0.20530 0.21067 Alpha virt. eigenvalues -- 0.22024 0.22365 0.22763 0.23991 0.24674 Alpha virt. eigenvalues -- 0.25522 0.28059 0.31710 0.34531 0.39842 Alpha virt. eigenvalues -- 0.42239 0.48767 0.50029 0.51624 0.53863 Alpha virt. eigenvalues -- 0.55204 0.55505 0.56420 0.59579 0.59598 Alpha virt. eigenvalues -- 0.61127 0.62251 0.63524 0.64067 0.66716 Alpha virt. eigenvalues -- 0.67521 0.67865 0.71088 0.71142 0.76824 Alpha virt. eigenvalues -- 0.78468 0.80789 0.81095 0.82503 0.83158 Alpha virt. eigenvalues -- 0.84535 0.84827 0.85255 0.86461 0.86754 Alpha virt. eigenvalues -- 0.88028 0.89900 0.91604 0.92073 0.93371 Alpha virt. eigenvalues -- 0.94089 0.94859 0.96365 1.02682 1.03206 Alpha virt. eigenvalues -- 1.08793 1.10655 1.11224 1.16005 1.17479 Alpha virt. eigenvalues -- 1.19825 1.21352 1.25605 1.30469 1.33021 Alpha virt. eigenvalues -- 1.37306 1.39221 1.48524 1.48891 1.53244 Alpha virt. eigenvalues -- 1.58331 1.60899 1.62664 1.63874 1.67144 Alpha virt. eigenvalues -- 1.69920 1.71229 1.74328 1.76614 1.77146 Alpha virt. eigenvalues -- 1.78118 1.83546 1.83723 1.87127 1.90599 Alpha virt. eigenvalues -- 1.92547 1.93274 1.99707 2.01135 2.01480 Alpha virt. eigenvalues -- 2.02178 2.05148 2.05680 2.07263 2.09644 Alpha virt. eigenvalues -- 2.12497 2.12960 2.18738 2.21056 2.21616 Alpha virt. eigenvalues -- 2.24408 2.26305 2.31062 2.36655 2.37321 Alpha virt. eigenvalues -- 2.39123 2.41233 2.44115 2.46303 2.46838 Alpha virt. eigenvalues -- 2.48834 2.54457 2.57287 2.62386 2.66999 Alpha virt. eigenvalues -- 2.67646 2.69547 2.70666 2.72697 2.77713 Alpha virt. eigenvalues -- 2.82174 2.82568 2.86896 2.89868 2.92677 Alpha virt. eigenvalues -- 2.99072 3.15595 4.01867 4.17456 4.21396 Alpha virt. eigenvalues -- 4.26807 4.27413 4.41456 4.42803 4.56006 Alpha virt. eigenvalues -- 4.56467 4.71280 5.03156 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.15183 -19.15183 -10.27628 -10.23798 -10.23780 1 1 C 1S 0.00001 0.00000 -0.00016 0.70508 -0.69971 2 2S 0.00016 0.00014 -0.00039 0.03526 -0.03642 3 2PX 0.00030 0.00012 0.00001 0.00041 -0.00030 4 2PY -0.00011 -0.00006 -0.00015 0.00009 0.00005 5 2PZ 0.00012 0.00004 -0.00001 0.00043 -0.00051 6 3S -0.00197 -0.00072 0.00126 -0.01063 0.02621 7 3PX -0.00142 -0.00027 0.00074 0.00038 -0.00034 8 3PY 0.00034 0.00029 0.00050 0.00062 0.00514 9 3PZ -0.00054 0.00001 0.00090 -0.00153 0.00480 10 4XX 0.00021 0.00006 0.00011 -0.00616 0.00585 11 4YY 0.00010 -0.00001 -0.00007 -0.00645 0.00579 12 4ZZ 0.00005 0.00001 -0.00005 -0.00611 0.00567 13 4XY -0.00008 -0.00005 0.00003 -0.00006 -0.00001 14 4XZ 0.00008 0.00003 0.00014 0.00009 -0.00006 15 4YZ -0.00004 -0.00004 0.00001 0.00011 0.00003 16 2 C 1S -0.00001 0.00000 -0.00016 0.69934 0.70545 17 2S -0.00005 0.00020 -0.00039 0.03496 0.03671 18 2PX -0.00018 0.00026 0.00001 0.00041 0.00030 19 2PY -0.00006 0.00011 0.00015 -0.00009 0.00004 20 2PZ -0.00008 0.00010 -0.00001 0.00042 0.00051 21 3S 0.00126 -0.00168 0.00126 -0.01042 -0.02630 22 3PX 0.00104 -0.00100 0.00074 0.00037 0.00034 23 3PY 0.00012 -0.00043 -0.00050 -0.00066 0.00513 24 3PZ 0.00045 -0.00029 0.00090 -0.00149 -0.00481 25 4XX -0.00014 0.00016 0.00011 -0.00612 -0.00590 26 4YY -0.00009 0.00004 -0.00007 -0.00641 -0.00585 27 4ZZ -0.00003 0.00003 -0.00005 -0.00606 -0.00572 28 4XY -0.00004 0.00009 -0.00003 0.00006 -0.00001 29 4XZ -0.00005 0.00007 0.00014 0.00009 0.00006 30 4YZ -0.00001 0.00005 -0.00001 -0.00011 0.00003 31 3 H 1S 0.00009 0.00006 0.00005 -0.00019 -0.00015 32 2S 0.00001 0.00009 0.00025 0.00148 -0.00094 33 4 H 1S -0.00004 0.00010 0.00005 -0.00019 0.00015 34 2S 0.00004 0.00008 0.00025 0.00147 0.00095 35 5 O 1S 0.87348 0.47168 -0.00008 -0.00007 0.00019 36 2S 0.02260 0.01227 -0.00003 -0.00010 0.00066 37 2PX -0.00029 -0.00015 -0.00010 0.00009 -0.00006 38 2PY 0.00073 0.00037 -0.00002 0.00001 0.00002 39 2PZ 0.00005 0.00004 -0.00006 0.00005 0.00000 40 3S 0.01177 0.00624 0.00133 0.00111 -0.00555 41 3PX -0.00038 -0.00010 0.00062 -0.00056 0.00151 42 3PY 0.00033 0.00030 -0.00027 -0.00042 -0.00060 43 3PZ -0.00009 -0.00007 0.00032 -0.00027 0.00005 44 4XX -0.00728 -0.00391 -0.00018 -0.00036 0.00054 45 4YY -0.00729 -0.00399 -0.00050 -0.00005 0.00049 46 4ZZ -0.00726 -0.00390 0.00000 -0.00017 0.00042 47 4XY -0.00001 0.00000 -0.00016 0.00008 -0.00010 48 4XZ -0.00002 -0.00004 -0.00017 -0.00023 0.00029 49 4YZ -0.00002 -0.00001 -0.00022 0.00002 -0.00009 50 6 O 1S -0.47167 0.87348 -0.00008 -0.00006 -0.00019 51 2S -0.01217 0.02265 -0.00003 -0.00010 -0.00066 52 2PX 0.00016 -0.00028 -0.00010 0.00009 0.00006 53 2PY 0.00041 -0.00071 0.00002 -0.00001 0.00002 54 2PZ -0.00002 0.00006 -0.00006 0.00005 0.00000 55 3S -0.00642 0.01167 0.00133 0.00106 0.00556 56 3PX 0.00026 -0.00029 0.00062 -0.00055 -0.00152 57 3PY 0.00011 -0.00043 0.00027 0.00042 -0.00060 58 3PZ 0.00004 -0.00010 0.00032 -0.00027 -0.00005 59 4XX 0.00395 -0.00726 -0.00018 -0.00036 -0.00054 60 4YY 0.00390 -0.00734 -0.00050 -0.00004 -0.00049 61 4ZZ 0.00393 -0.00724 0.00000 -0.00016 -0.00042 62 4XY -0.00001 0.00000 0.00016 -0.00008 -0.00010 63 4XZ -0.00001 -0.00004 -0.00017 -0.00022 -0.00029 64 4YZ -0.00001 0.00002 0.00022 -0.00002 -0.00009 65 7 C 1S 0.00001 0.00002 0.99305 0.00004 0.00000 66 2S 0.00011 0.00038 0.04869 -0.00066 0.00000 67 2PX -0.00005 -0.00017 -0.00080 0.00003 0.00000 68 2PY -0.00041 0.00012 0.00000 0.00000 -0.00016 69 2PZ -0.00006 -0.00020 -0.00055 -0.00008 0.00000 70 3S -0.00085 -0.00285 -0.01388 0.00267 0.00001 71 3PX 0.00016 0.00052 0.00080 -0.00169 -0.00001 72 3PY 0.00116 -0.00035 0.00000 0.00000 -0.00002 73 3PZ 0.00019 0.00065 -0.00020 -0.00042 0.00000 74 4XX 0.00002 0.00008 -0.00873 0.00008 0.00000 75 4YY 0.00011 0.00036 -0.00871 -0.00002 0.00000 76 4ZZ 0.00002 0.00008 -0.00878 -0.00010 0.00000 77 4XY 0.00011 -0.00003 0.00000 0.00000 0.00001 78 4XZ 0.00002 0.00007 0.00005 0.00021 0.00000 79 4YZ 0.00014 -0.00004 0.00000 0.00000 -0.00004 80 8 H 1S 0.00005 0.00017 -0.00018 -0.00001 0.00000 81 2S 0.00003 0.00011 0.00230 0.00035 0.00000 82 9 H 1S 0.00004 0.00013 -0.00003 -0.00017 0.00000 83 2S 0.00002 0.00006 0.00294 -0.00031 0.00000 84 10 C 1S 0.00001 0.00000 0.00005 0.00135 -0.00129 85 2S 0.00003 0.00003 0.00020 -0.00023 0.00056 86 2PX 0.00004 0.00004 0.00000 -0.00008 -0.00023 87 2PY 0.00001 -0.00001 0.00004 -0.00006 0.00005 88 2PZ 0.00001 0.00001 0.00003 -0.00001 0.00025 89 3S 0.00050 -0.00002 -0.00126 0.00331 -0.00681 90 3PX -0.00021 -0.00021 -0.00031 0.00185 -0.00256 91 3PY 0.00019 -0.00003 -0.00080 0.00068 -0.00225 92 3PZ -0.00005 -0.00025 -0.00064 -0.00045 0.00020 93 4XX 0.00002 -0.00001 0.00002 -0.00023 0.00014 94 4YY 0.00003 0.00001 0.00003 -0.00012 0.00023 95 4ZZ 0.00001 0.00001 0.00004 -0.00023 0.00025 96 4XY -0.00003 -0.00002 -0.00003 0.00002 -0.00006 97 4XZ 0.00002 -0.00001 -0.00004 0.00006 -0.00006 98 4YZ 0.00001 0.00000 -0.00002 0.00003 -0.00001 99 11 C 1S 0.00003 0.00001 -0.00003 -0.00009 0.00008 100 2S 0.00013 0.00005 -0.00009 -0.00022 0.00022 101 2PX 0.00003 0.00001 -0.00002 -0.00007 0.00009 102 2PY -0.00001 0.00002 -0.00005 -0.00002 -0.00004 103 2PZ 0.00000 0.00000 0.00002 -0.00002 0.00011 104 3S -0.00110 -0.00015 0.00015 0.00059 0.00007 105 3PX -0.00064 -0.00007 0.00033 0.00023 -0.00018 106 3PY -0.00026 0.00014 0.00029 -0.00011 0.00053 107 3PZ -0.00019 0.00001 0.00014 0.00008 -0.00009 108 4XX 0.00000 0.00000 0.00000 0.00001 -0.00001 109 4YY 0.00004 0.00002 -0.00002 -0.00005 0.00014 110 4ZZ 0.00006 0.00004 -0.00003 -0.00011 0.00012 111 4XY 0.00000 0.00001 0.00000 -0.00001 -0.00004 112 4XZ -0.00001 0.00000 0.00002 -0.00004 0.00006 113 4YZ 0.00001 0.00000 0.00000 -0.00006 0.00003 114 12 C 1S -0.00002 0.00003 -0.00003 -0.00009 -0.00008 115 2S -0.00008 0.00012 -0.00009 -0.00022 -0.00022 116 2PX -0.00002 0.00002 -0.00002 -0.00007 -0.00009 117 2PY -0.00001 -0.00001 0.00005 0.00002 -0.00004 118 2PZ -0.00001 0.00000 0.00002 -0.00002 -0.00011 119 3S 0.00084 -0.00073 0.00015 0.00059 -0.00006 120 3PX 0.00049 -0.00041 0.00033 0.00023 0.00018 121 3PY -0.00029 0.00003 -0.00029 0.00010 0.00053 122 3PZ 0.00017 -0.00010 0.00014 0.00008 0.00009 123 4XX 0.00000 0.00000 0.00000 0.00001 0.00001 124 4YY -0.00002 0.00003 -0.00002 -0.00005 -0.00014 125 4ZZ -0.00003 0.00007 -0.00003 -0.00011 -0.00012 126 4XY 0.00000 -0.00001 0.00000 0.00001 -0.00004 127 4XZ 0.00001 -0.00001 0.00002 -0.00004 -0.00006 128 4YZ 0.00001 -0.00001 0.00000 0.00006 0.00003 129 13 C 1S 0.00000 0.00001 0.00005 0.00134 0.00130 130 2S 0.00000 0.00004 0.00020 -0.00022 -0.00056 131 2PX -0.00001 0.00005 0.00000 -0.00008 0.00023 132 2PY 0.00001 0.00000 -0.00004 0.00006 0.00005 133 2PZ 0.00000 0.00001 0.00003 -0.00001 -0.00025 134 3S -0.00043 0.00025 -0.00126 0.00326 0.00683 135 3PX 0.00007 -0.00029 -0.00031 0.00183 0.00258 136 3PY 0.00018 -0.00008 0.00080 -0.00066 -0.00225 137 3PZ -0.00010 -0.00024 -0.00064 -0.00045 -0.00021 138 4XX -0.00002 0.00000 0.00002 -0.00022 -0.00015 139 4YY -0.00002 0.00002 0.00003 -0.00012 -0.00024 140 4ZZ -0.00001 0.00002 0.00004 -0.00023 -0.00026 141 4XY -0.00001 0.00003 0.00003 -0.00002 -0.00006 142 4XZ -0.00002 0.00000 -0.00004 0.00006 0.00006 143 4YZ 0.00001 0.00000 0.00002 -0.00003 -0.00001 144 14 C 1S -0.00001 -0.00001 -0.00005 -0.00010 -0.00017 145 2S -0.00003 -0.00006 -0.00012 -0.00020 -0.00046 146 2PX -0.00004 0.00002 -0.00010 -0.00012 -0.00015 147 2PY 0.00001 0.00003 0.00004 0.00004 -0.00004 148 2PZ 0.00002 -0.00003 0.00000 0.00015 0.00026 149 3S 0.00023 0.00033 0.00102 0.00002 0.00081 150 3PX 0.00019 0.00002 0.00031 0.00054 0.00164 151 3PY -0.00007 0.00005 0.00011 -0.00015 -0.00106 152 3PZ -0.00023 0.00002 -0.00051 -0.00019 -0.00037 153 4XX -0.00004 -0.00001 -0.00008 -0.00006 -0.00011 154 4YY -0.00002 -0.00001 -0.00006 -0.00010 -0.00014 155 4ZZ -0.00001 -0.00002 0.00000 -0.00006 -0.00016 156 4XY -0.00001 0.00000 0.00004 -0.00001 -0.00008 157 4XZ 0.00002 -0.00002 0.00002 -0.00005 -0.00006 158 4YZ 0.00000 0.00000 -0.00002 -0.00001 0.00008 159 15 C 1S 0.00000 -0.00002 -0.00005 -0.00010 0.00017 160 2S -0.00001 -0.00007 -0.00012 -0.00020 0.00046 161 2PX 0.00005 0.00000 -0.00010 -0.00012 0.00015 162 2PY 0.00000 -0.00003 -0.00004 -0.00004 -0.00004 163 2PZ -0.00003 -0.00001 0.00000 0.00015 -0.00026 164 3S -0.00001 0.00040 0.00102 0.00003 -0.00081 165 3PX -0.00015 0.00012 0.00031 0.00055 -0.00164 166 3PY -0.00009 0.00000 -0.00011 0.00016 -0.00106 167 3PZ 0.00020 -0.00011 -0.00051 -0.00019 0.00037 168 4XX 0.00003 -0.00002 -0.00008 -0.00006 0.00011 169 4YY 0.00001 -0.00002 -0.00006 -0.00010 0.00014 170 4ZZ 0.00000 -0.00002 0.00000 -0.00006 0.00016 171 4XY -0.00001 0.00000 -0.00004 0.00002 -0.00008 172 4XZ -0.00003 -0.00001 0.00002 -0.00005 0.00005 173 4YZ 0.00000 0.00000 0.00002 0.00001 0.00008 174 16 H 1S 0.00001 0.00001 0.00000 -0.00014 0.00010 175 2S 0.00004 0.00000 -0.00026 0.00016 -0.00019 176 17 H 1S -0.00001 0.00001 0.00004 0.00001 0.00001 177 2S -0.00018 0.00001 0.00018 0.00000 0.00004 178 18 H 1S 0.00002 0.00000 0.00004 0.00001 -0.00001 179 2S 0.00015 -0.00009 0.00018 0.00000 -0.00004 180 19 H 1S -0.00001 0.00001 0.00000 -0.00014 -0.00010 181 2S -0.00003 0.00002 -0.00026 0.00016 0.00019 182 20 H 1S -0.00006 0.00004 -0.00009 -0.00001 -0.00019 183 2S 0.00004 -0.00019 -0.00016 -0.00039 -0.00046 184 21 H 1S -0.00004 -0.00001 0.00000 0.00003 -0.00009 185 2S -0.00013 0.00003 0.00017 0.00049 -0.00099 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0.002012 0.002013 -0.000608 -0.000608 -0.053405 -0.053406 10 C 0.347116 -0.048201 -0.063393 0.003266 -0.045175 -0.001099 11 C -0.033693 -0.017403 0.002431 0.001584 0.002474 0.000846 12 C -0.017402 -0.033692 0.001584 0.002431 0.000846 0.002474 13 C -0.048201 0.347116 0.003266 -0.063394 -0.001098 -0.045178 14 C -0.024581 -0.025786 0.000110 0.006121 0.000883 -0.001634 15 C -0.025786 -0.024580 0.006121 0.000110 -0.001633 0.000883 16 H -0.036974 0.005517 -0.004994 -0.000168 0.000839 -0.000074 17 H 0.002220 0.000008 0.000333 0.000010 -0.000051 0.000003 18 H 0.000008 0.002220 0.000010 0.000333 0.000003 -0.000051 19 H 0.005517 -0.036973 -0.000168 -0.004994 -0.000074 0.000839 20 H 0.002526 -0.009895 -0.000040 0.000255 -0.000389 0.009464 21 H 0.004510 0.000201 -0.000159 0.000008 0.000158 -0.000019 22 H -0.009894 0.002526 0.000255 -0.000040 0.009461 -0.000390 23 H 0.000201 0.004510 0.000008 -0.000159 -0.000019 0.000158 7 8 9 10 11 12 1 C -0.057772 0.002830 0.002012 0.347116 -0.033693 -0.017402 2 C -0.057770 0.002829 0.002013 -0.048201 -0.017403 -0.033692 3 H 0.005694 0.000248 -0.000608 -0.063393 0.002431 0.001584 4 H 0.005694 0.000248 -0.000608 0.003266 0.001584 0.002431 5 O 0.264215 -0.033601 -0.053405 -0.045175 0.002474 0.000846 6 O 0.264200 -0.033599 -0.053406 -0.001099 0.000846 0.002474 7 C 4.641960 0.373222 0.352789 0.001076 -0.000127 -0.000127 8 H 0.373222 0.617889 -0.073481 -0.000426 0.000015 0.000015 9 H 0.352789 -0.073481 0.701779 0.002675 -0.000110 -0.000110 10 C 0.001076 -0.000426 0.002675 5.070544 0.345815 -0.051475 11 C -0.000127 0.000015 -0.000110 0.345815 4.978401 0.654522 12 C -0.000127 0.000015 -0.000110 -0.051475 0.654522 4.978390 13 C 0.001076 -0.000426 0.002675 0.009581 -0.051475 0.345818 14 C 0.000601 0.000148 -0.001133 -0.039855 -0.033367 -0.025714 15 C 0.000602 0.000148 -0.001133 0.345634 -0.025714 -0.033367 16 H -0.000360 -0.000002 0.000073 0.370090 -0.035311 0.006776 17 H 0.000001 0.000000 0.000000 -0.041981 0.366283 -0.047069 18 H 0.000001 0.000000 0.000000 0.005506 -0.047070 0.366283 19 H -0.000360 -0.000002 0.000073 -0.000011 0.006776 -0.035311 20 H -0.000480 0.000119 0.000190 0.001503 0.000880 0.005132 21 H 0.000015 -0.000002 0.000022 -0.030500 -0.004798 0.002125 22 H -0.000480 0.000119 0.000190 -0.033509 0.005132 0.000880 23 H 0.000015 -0.000002 0.000022 0.001613 0.002125 -0.004798 13 14 15 16 17 18 1 C -0.048201 -0.024581 -0.025786 -0.036974 0.002220 0.000008 2 C 0.347116 -0.025786 -0.024580 0.005517 0.000008 0.002220 3 H 0.003266 0.000110 0.006121 -0.004994 0.000333 0.000010 4 H -0.063394 0.006121 0.000110 -0.000168 0.000010 0.000333 5 O -0.001098 0.000883 -0.001633 0.000839 -0.000051 0.000003 6 O -0.045178 -0.001634 0.000883 -0.000074 0.000003 -0.000051 7 C 0.001076 0.000601 0.000602 -0.000360 0.000001 0.000001 8 H -0.000426 0.000148 0.000148 -0.000002 0.000000 0.000000 9 H 0.002675 -0.001133 -0.001133 0.000073 0.000000 0.000000 10 C 0.009581 -0.039855 0.345634 0.370090 -0.041981 0.005506 11 C -0.051475 -0.033367 -0.025714 -0.035311 0.366283 -0.047070 12 C 0.345818 -0.025714 -0.033367 0.006776 -0.047069 0.366283 13 C 5.070553 0.345632 -0.039856 -0.000011 0.005506 -0.041981 14 C 0.345632 5.086300 0.357692 0.005162 -0.000176 0.003483 15 C -0.039856 0.357692 5.086298 -0.040577 0.003483 -0.000176 16 H -0.000011 0.005162 -0.040577 0.610101 -0.005881 -0.000131 17 H 0.005506 -0.000176 0.003483 -0.005881 0.592959 -0.006582 18 H -0.041981 0.003483 -0.000176 -0.000131 -0.006582 0.592960 19 H 0.370090 -0.040577 0.005162 0.000000 -0.000131 -0.005881 20 H -0.033510 0.362107 -0.032808 -0.000134 0.000019 -0.000181 21 H 0.001613 -0.030335 0.368588 -0.002393 0.000493 -0.000003 22 H 0.001503 -0.032809 0.362107 -0.001201 -0.000181 0.000019 23 H -0.030500 0.368588 -0.030335 -0.000145 -0.000003 0.000493 19 20 21 22 23 1 C 0.005517 0.002526 0.004510 -0.009894 0.000201 2 C -0.036973 -0.009895 0.000201 0.002526 0.004510 3 H -0.000168 -0.000040 -0.000159 0.000255 0.000008 4 H -0.004994 0.000255 0.000008 -0.000040 -0.000159 5 O -0.000074 -0.000389 0.000158 0.009461 -0.000019 6 O 0.000839 0.009464 -0.000019 -0.000390 0.000158 7 C -0.000360 -0.000480 0.000015 -0.000480 0.000015 8 H -0.000002 0.000119 -0.000002 0.000119 -0.000002 9 H 0.000073 0.000190 0.000022 0.000190 0.000022 10 C -0.000011 0.001503 -0.030500 -0.033509 0.001613 11 C 0.006776 0.000880 -0.004798 0.005132 0.002125 12 C -0.035311 0.005132 0.002125 0.000880 -0.004798 13 C 0.370090 -0.033510 0.001613 0.001503 -0.030500 14 C -0.040577 0.362107 -0.030335 -0.032809 0.368588 15 C 0.005162 -0.032808 0.368588 0.362107 -0.030335 16 H 0.000000 -0.000134 -0.002393 -0.001201 -0.000145 17 H -0.000131 0.000019 0.000493 -0.000181 -0.000003 18 H -0.005881 -0.000181 -0.000003 0.000019 0.000493 19 H 0.610101 -0.001200 -0.000145 -0.000134 -0.002393 20 H -0.001200 0.587260 0.004162 -0.009996 -0.035696 21 H -0.000145 0.004162 0.591210 -0.035696 -0.010652 22 H -0.000134 -0.009996 -0.035696 0.587264 0.004162 23 H -0.002393 -0.035696 -0.010652 0.004162 0.591211 Mulliken charges: 1 1 C 0.126686 2 C 0.126692 3 H 0.141227 4 H 0.141223 5 O -0.507636 6 O -0.507644 7 C 0.206315 8 H 0.143711 9 H 0.119482 10 C -0.148795 11 C -0.118217 12 C -0.118211 13 C -0.148799 14 C -0.280859 15 C -0.280860 16 H 0.129801 17 H 0.130735 18 H 0.130734 19 H 0.129800 20 H 0.150713 21 H 0.141596 22 H 0.150710 23 H 0.141595 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.267913 2 C 0.267915 5 O -0.507636 6 O -0.507644 7 C 0.469508 10 C -0.018994 11 C 0.012518 12 C 0.012523 13 C -0.018998 14 C 0.011449 15 C 0.011446 APT charges: 1 1 C 0.439907 2 C 0.439903 3 H -0.066547 4 H -0.066555 5 O -0.690652 6 O -0.690640 7 C 0.841404 8 H -0.075984 9 H -0.105720 10 C 0.045597 11 C -0.029110 12 C -0.029103 13 C 0.045597 14 C 0.072400 15 C 0.072402 16 H -0.046242 17 H 0.006839 18 H 0.006839 19 H -0.046242 20 H -0.023013 21 H -0.039032 22 H -0.023018 23 H -0.039032 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.373361 2 C 0.373348 5 O -0.690652 6 O -0.690640 7 C 0.659701 10 C -0.000644 11 C -0.022271 12 C -0.022265 13 C -0.000645 14 C 0.010355 15 C 0.010353 Electronic spatial extent (au): = 1323.8361 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3956 Y= -0.0001 Z= 0.1070 Tot= 1.3997 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.4597 YY= -66.6804 ZZ= -63.5026 XY= 0.0000 XZ= 2.2498 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4212 YY= -1.7995 ZZ= 1.3783 XY= 0.0000 XZ= 2.2498 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.0230 YYY= -0.0006 ZZZ= -2.8511 XYY= -8.7965 XXY= 0.0002 XXZ= 1.5949 XZZ= 5.9707 YZZ= 0.0000 YYZ= -2.2180 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -849.6974 YYYY= -446.1381 ZZZZ= -383.2122 XXXY= 0.0010 XXXZ= 18.3464 YYYX= 0.0002 YYYZ= 0.0001 ZZZX= -7.7474 ZZZY= -0.0002 XXYY= -234.1629 XXZZ= -209.6010 YYZZ= -135.8000 XXYZ= -0.0001 YYXZ= 4.0966 ZZXY= -0.0004 N-N= 6.768651271238D+02 E-N=-2.518922476110D+03 KE= 4.960157428517D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.151831 29.025952 2 O -19.151826 29.025935 3 O -10.276277 15.888567 4 O -10.237983 15.886701 5 O -10.237799 15.895173 6 O -10.192159 15.895087 7 O -10.192131 15.885746 8 O -10.185321 15.874786 9 O -10.184478 15.888910 10 O -10.182571 15.882785 11 O -10.182389 15.889138 12 O -1.082178 2.272903 13 O -0.991856 2.736008 14 O -0.862673 1.369833 15 O -0.752367 1.586285 16 O -0.749561 1.504886 17 O -0.741182 1.507963 18 O -0.641570 1.710406 19 O -0.618470 1.581062 20 O -0.592237 1.505137 21 O -0.587799 1.480912 22 O -0.527941 1.019405 23 O -0.509546 1.090732 24 O -0.497701 1.537375 25 O -0.485261 1.473042 26 O -0.448348 1.147928 27 O -0.437963 1.530528 28 O -0.433314 1.390939 29 O -0.405296 1.380801 30 O -0.405045 1.341060 31 O -0.394954 1.177184 32 O -0.386049 1.201119 33 O -0.376009 1.489382 34 O -0.351925 1.595995 35 O -0.335970 2.232316 36 O -0.323677 1.652726 37 O -0.307107 1.458554 38 O -0.299961 1.564030 39 O -0.262197 2.081978 40 O -0.261261 1.597135 41 O -0.237735 1.751469 42 V 0.012001 1.420131 43 V 0.081308 0.928633 44 V 0.101525 1.057237 45 V 0.109085 0.991362 46 V 0.130885 1.874996 47 V 0.135916 1.155898 48 V 0.140622 1.546460 49 V 0.144995 1.066034 50 V 0.154699 1.194910 51 V 0.171914 1.351363 52 V 0.173280 1.563175 53 V 0.176102 1.276553 54 V 0.202035 1.723171 55 V 0.205304 1.205818 56 V 0.210667 1.601288 57 V 0.220243 1.666743 58 V 0.223652 1.690861 59 V 0.227627 1.186320 60 V 0.239906 1.564312 61 V 0.246743 1.897528 62 V 0.255221 1.660888 63 V 0.280589 1.671456 64 V 0.317097 2.495814 65 V 0.345306 1.893883 66 V 0.398420 2.188075 67 V 0.422391 2.115041 68 V 0.487672 1.683431 69 V 0.500291 1.874976 70 V 0.516241 1.797113 71 V 0.538632 1.935792 72 V 0.552038 2.649889 73 V 0.555047 2.022790 74 V 0.564200 2.301580 75 V 0.595793 2.315347 76 V 0.595977 2.435888 77 V 0.611270 2.342554 78 V 0.622505 2.207560 79 V 0.635244 2.521468 80 V 0.640669 2.283226 81 V 0.667165 2.358617 82 V 0.675206 2.460648 83 V 0.678650 2.701696 84 V 0.710876 2.371460 85 V 0.711421 2.257603 86 V 0.768237 2.206841 87 V 0.784683 2.153920 88 V 0.807886 2.693039 89 V 0.810953 2.249226 90 V 0.825026 2.395189 91 V 0.831578 2.609376 92 V 0.845348 2.784478 93 V 0.848273 2.792937 94 V 0.852546 2.492532 95 V 0.864612 2.688590 96 V 0.867537 2.607174 97 V 0.880279 2.586382 98 V 0.899000 2.533279 99 V 0.916035 2.689561 100 V 0.920731 2.403187 101 V 0.933708 2.518194 102 V 0.940890 2.862103 103 V 0.948589 2.797676 104 V 0.963654 2.540173 105 V 1.026821 2.599975 106 V 1.032057 2.802274 107 V 1.087934 2.312708 108 V 1.106551 2.872542 109 V 1.112241 3.112484 110 V 1.160048 2.386148 111 V 1.174792 2.557211 112 V 1.198247 2.562499 113 V 1.213516 2.288460 114 V 1.256046 2.482528 115 V 1.304691 2.609019 116 V 1.330205 2.550718 117 V 1.373055 2.938942 118 V 1.392208 2.868376 119 V 1.485237 2.626408 120 V 1.488909 2.678650 121 V 1.532444 2.725635 122 V 1.583313 2.743488 123 V 1.608994 2.758671 124 V 1.626638 2.900405 125 V 1.638737 2.834855 126 V 1.671435 2.897490 127 V 1.699201 2.985528 128 V 1.712287 3.009319 129 V 1.743284 2.988662 130 V 1.766138 3.038815 131 V 1.771460 3.106080 132 V 1.781175 3.047476 133 V 1.835458 3.347814 134 V 1.837235 3.057167 135 V 1.871273 3.326254 136 V 1.905989 3.274545 137 V 1.925467 3.387352 138 V 1.932740 3.290486 139 V 1.997073 3.525024 140 V 2.011352 3.877117 141 V 2.014800 3.693330 142 V 2.021783 3.390630 143 V 2.051475 3.637627 144 V 2.056796 3.502472 145 V 2.072632 3.515844 146 V 2.096437 3.527801 147 V 2.124974 3.542158 148 V 2.129598 3.629519 149 V 2.187378 3.452642 150 V 2.210559 3.741692 151 V 2.216164 3.874023 152 V 2.244083 3.805970 153 V 2.263053 3.674955 154 V 2.310619 3.759561 155 V 2.366546 3.767897 156 V 2.373210 3.814507 157 V 2.391228 3.785348 158 V 2.412334 3.733810 159 V 2.441145 4.009336 160 V 2.463030 3.895631 161 V 2.468381 3.929069 162 V 2.488339 3.944728 163 V 2.544566 3.988165 164 V 2.572866 4.036111 165 V 2.623857 4.313206 166 V 2.669987 4.162917 167 V 2.676457 4.200246 168 V 2.695470 4.183636 169 V 2.706655 4.236214 170 V 2.726969 4.238461 171 V 2.777135 4.474575 172 V 2.821743 4.340479 173 V 2.825682 4.374269 174 V 2.868958 4.647957 175 V 2.898676 4.626144 176 V 2.926771 4.663689 177 V 2.990724 4.591567 178 V 3.155955 5.126539 179 V 4.018667 10.853956 180 V 4.174555 10.154311 181 V 4.213956 10.609870 182 V 4.268067 10.215056 183 V 4.274132 10.388649 184 V 4.414557 10.638119 185 V 4.428030 10.558979 186 V 4.560060 10.554816 187 V 4.564672 10.637062 188 V 4.712799 11.132473 189 V 5.031564 12.107944 Total kinetic energy from orbitals= 4.960157428517D+02 Exact polarizability: 96.227 0.000 87.399 6.489 0.000 78.987 Approx polarizability: 131.482 0.000 142.569 10.746 -0.001 114.202 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 --- -9.1047 -1.7396 -0.0008 -0.0003 -0.0003 6.7412 Low frequencies --- 109.2959 159.5801 236.6393 Diagonal vibrational polarizability: 12.0966714 3.4685907 9.7958934 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 -- 109.2941 159.5781 236.6386 Red. masses -- 5.2672 2.3093 4.1919 Frc consts -- 0.0371 0.0346 0.1383 IR Inten -- 0.0515 7.8248 4.4604 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 0.05 0.00 0.00 0.04 0.00 0.00 -0.07 2 6 -0.02 -0.03 -0.05 0.00 0.00 0.04 0.00 0.00 -0.07 3 1 0.20 -0.09 0.06 0.02 0.02 0.03 0.14 -0.01 -0.07 4 1 -0.20 -0.09 -0.06 0.02 -0.02 0.03 0.14 0.01 -0.07 5 8 -0.06 0.04 0.30 -0.04 -0.02 0.10 -0.10 -0.01 0.16 6 8 0.06 0.04 -0.30 -0.04 0.02 0.10 -0.10 0.01 0.16 7 6 0.00 0.16 0.00 0.20 0.00 -0.19 -0.06 0.00 0.10 8 1 0.00 0.06 0.00 0.10 0.00 -0.64 -0.07 0.00 0.02 9 1 0.00 0.42 0.00 0.66 0.00 -0.14 0.03 0.00 0.11 10 6 -0.06 -0.03 -0.08 -0.02 0.00 0.00 -0.01 0.00 -0.11 11 6 -0.02 0.08 -0.06 -0.01 0.00 -0.04 -0.09 0.00 0.05 12 6 0.02 0.08 0.06 -0.01 0.00 -0.04 -0.09 0.00 0.05 13 6 0.06 -0.03 0.08 -0.02 0.00 0.00 -0.01 0.00 -0.11 14 6 0.08 -0.14 0.05 -0.04 0.00 0.00 0.21 0.00 -0.12 15 6 -0.08 -0.14 -0.05 -0.04 0.00 0.00 0.21 0.00 -0.12 16 1 -0.12 -0.03 -0.16 -0.02 0.00 -0.01 0.00 0.00 -0.12 17 1 -0.04 0.14 -0.11 0.00 0.00 -0.06 -0.16 0.00 0.21 18 1 0.04 0.14 0.11 0.00 0.00 -0.06 -0.16 0.00 0.21 19 1 0.12 -0.03 0.16 -0.02 0.00 -0.01 0.00 0.00 -0.12 20 1 0.13 -0.25 0.04 -0.03 -0.01 -0.01 0.28 0.01 -0.28 21 1 -0.14 -0.10 -0.11 -0.03 -0.01 0.00 0.30 0.01 0.02 22 1 -0.13 -0.25 -0.04 -0.03 0.01 -0.01 0.28 -0.01 -0.28 23 1 0.14 -0.10 0.11 -0.03 0.01 0.00 0.30 -0.01 0.02 4 5 6 A A A Frequencies -- 250.3972 349.9549 366.8598 Red. masses -- 1.8141 2.4554 4.5031 Frc consts -- 0.0670 0.1772 0.3571 IR Inten -- 0.0722 1.3645 0.0509 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.01 0.07 0.01 -0.03 0.05 -0.18 0.05 2 6 0.01 0.01 0.01 0.07 -0.01 -0.03 -0.05 -0.18 -0.05 3 1 0.02 0.02 -0.02 0.11 0.00 -0.03 0.03 -0.28 0.09 4 1 -0.02 0.02 0.02 0.11 0.00 -0.03 -0.03 -0.28 -0.09 5 8 -0.04 -0.02 0.05 0.07 0.00 0.00 0.21 0.03 -0.08 6 8 0.04 -0.02 -0.05 0.07 0.00 0.00 -0.21 0.03 0.08 7 6 0.00 -0.02 0.00 0.07 0.00 0.01 0.00 0.12 0.00 8 1 0.00 -0.06 0.00 0.07 0.00 0.02 0.00 0.31 0.00 9 1 0.00 0.03 0.00 0.05 0.00 0.01 0.00 0.04 0.00 10 6 0.00 0.01 -0.01 0.03 0.00 -0.07 -0.09 -0.03 0.04 11 6 -0.01 0.03 0.03 -0.08 0.00 0.13 -0.03 0.17 0.01 12 6 0.01 0.03 -0.03 -0.08 0.00 0.13 0.03 0.17 -0.01 13 6 0.00 0.01 0.01 0.03 0.00 -0.07 0.09 -0.03 -0.04 14 6 -0.17 -0.01 0.02 -0.12 0.00 -0.06 -0.02 -0.05 -0.02 15 6 0.17 -0.01 -0.02 -0.12 0.00 -0.06 0.02 -0.05 0.02 16 1 -0.01 0.01 -0.02 0.04 0.00 -0.09 -0.32 -0.03 0.02 17 1 -0.03 0.03 0.04 -0.26 0.00 0.48 -0.08 0.24 0.02 18 1 0.03 0.03 -0.04 -0.26 0.00 0.48 0.08 0.24 -0.02 19 1 0.01 0.01 0.02 0.04 0.00 -0.09 0.32 -0.03 -0.02 20 1 -0.36 0.17 0.25 -0.18 -0.01 0.08 -0.10 -0.02 0.09 21 1 0.39 -0.21 0.18 -0.20 0.00 -0.19 0.11 -0.07 0.15 22 1 0.36 0.17 -0.25 -0.18 0.01 0.08 0.10 -0.02 -0.09 23 1 -0.39 -0.21 -0.18 -0.20 0.00 -0.19 -0.11 -0.07 -0.15 7 8 9 A A A Frequencies -- 397.2787 489.1142 584.4433 Red. masses -- 4.5427 4.1549 4.1200 Frc consts -- 0.4224 0.5856 0.8292 IR Inten -- 0.4111 1.9171 0.3600 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.09 0.04 0.02 0.00 0.11 0.09 0.03 0.00 2 6 0.09 0.09 -0.04 0.02 0.00 0.11 -0.09 0.03 0.00 3 1 -0.18 0.07 0.06 0.03 0.03 0.10 0.10 0.04 0.00 4 1 0.18 0.07 -0.06 0.03 -0.03 0.10 -0.10 0.04 0.00 5 8 -0.08 0.09 -0.04 0.17 0.01 -0.04 0.06 -0.10 0.05 6 8 0.08 0.09 0.04 0.17 -0.01 -0.04 -0.06 -0.10 -0.05 7 6 0.00 0.04 0.00 0.13 0.00 0.06 0.00 -0.06 0.00 8 1 0.00 -0.05 0.00 0.15 0.00 0.16 0.00 0.04 0.00 9 1 0.00 0.01 0.00 0.02 0.00 0.05 0.00 -0.02 0.00 10 6 -0.10 -0.04 0.10 -0.17 0.02 0.00 0.19 0.09 0.02 11 6 -0.14 -0.02 0.21 -0.20 0.00 -0.08 0.09 0.13 0.18 12 6 0.14 -0.02 -0.21 -0.20 0.00 -0.08 -0.09 0.13 -0.18 13 6 0.10 -0.04 -0.10 -0.17 -0.02 0.00 -0.19 0.09 -0.02 14 6 0.03 -0.16 -0.09 0.04 0.00 -0.01 -0.03 -0.09 -0.03 15 6 -0.03 -0.16 0.09 0.04 0.00 -0.01 0.03 -0.09 0.03 16 1 -0.02 -0.04 -0.05 -0.22 0.03 0.00 0.09 0.10 -0.12 17 1 -0.26 0.01 0.41 -0.13 -0.04 -0.16 0.13 -0.04 0.35 18 1 0.26 0.01 -0.41 -0.13 0.04 -0.16 -0.13 -0.04 -0.35 19 1 0.02 -0.04 0.05 -0.22 -0.03 0.00 -0.09 0.10 0.12 20 1 0.01 -0.17 -0.05 0.19 -0.02 -0.29 0.10 -0.10 -0.28 21 1 -0.02 -0.09 0.15 0.23 -0.03 0.24 -0.14 -0.10 -0.23 22 1 -0.01 -0.17 0.05 0.19 0.02 -0.29 -0.10 -0.10 0.28 23 1 0.02 -0.09 -0.15 0.23 0.03 0.24 0.14 -0.10 0.23 10 11 12 A A A Frequencies -- 621.1109 638.8542 717.0274 Red. masses -- 3.7256 5.9225 1.5321 Frc consts -- 0.8468 1.4242 0.4641 IR Inten -- 0.3722 4.0469 37.2623 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.05 0.12 0.10 0.05 -0.21 0.02 -0.01 -0.06 2 6 0.05 0.05 -0.12 0.10 -0.05 -0.21 0.02 0.01 -0.06 3 1 -0.20 -0.07 0.17 0.10 -0.19 -0.12 0.05 -0.06 -0.04 4 1 0.20 -0.07 -0.17 0.10 0.19 -0.12 0.05 0.06 -0.04 5 8 -0.04 0.02 -0.02 -0.02 0.00 0.03 0.01 0.01 0.01 6 8 0.04 0.02 0.02 -0.02 0.00 0.03 0.01 -0.01 0.01 7 6 0.00 -0.05 0.00 0.00 0.00 0.01 0.02 0.00 0.02 8 1 0.00 -0.11 0.00 0.00 0.00 -0.01 0.02 0.00 0.01 9 1 0.00 -0.04 0.00 0.03 0.00 0.01 0.04 0.00 0.02 10 6 0.02 0.03 0.13 0.03 0.30 0.01 -0.02 -0.03 0.02 11 6 0.16 0.06 -0.14 -0.14 0.01 -0.07 -0.04 0.00 0.12 12 6 -0.16 0.06 0.14 -0.14 -0.01 -0.07 -0.04 0.00 0.12 13 6 -0.02 0.03 -0.13 0.03 -0.30 0.01 -0.02 0.03 0.02 14 6 -0.01 -0.11 -0.14 0.01 -0.05 0.22 -0.01 0.01 -0.05 15 6 0.01 -0.11 0.14 0.01 0.05 0.22 -0.01 -0.01 -0.05 16 1 0.02 0.03 -0.05 0.10 0.29 0.04 -0.03 -0.03 0.03 17 1 0.31 -0.02 -0.33 0.03 -0.19 -0.13 0.30 0.02 -0.60 18 1 -0.31 -0.02 0.33 0.03 0.19 -0.13 0.30 -0.02 -0.60 19 1 -0.02 0.03 0.05 0.10 -0.29 0.04 -0.03 0.03 0.03 20 1 -0.07 -0.04 -0.08 -0.04 0.09 0.21 -0.05 0.01 0.04 21 1 0.07 -0.09 0.24 -0.07 -0.07 0.04 -0.06 0.05 -0.09 22 1 0.07 -0.04 0.08 -0.04 -0.09 0.21 -0.05 -0.01 0.04 23 1 -0.07 -0.09 -0.24 -0.07 0.07 0.04 -0.06 -0.05 -0.09 13 14 15 A A A Frequencies -- 743.9993 793.4597 797.3702 Red. masses -- 9.8957 5.1448 3.9113 Frc consts -- 3.2273 1.9084 1.4652 IR Inten -- 0.2186 5.1106 0.0242 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.17 0.00 0.02 0.20 0.14 -0.03 0.11 0.18 2 6 -0.12 -0.17 0.00 -0.02 0.20 -0.15 -0.03 -0.11 0.18 3 1 -0.03 0.05 0.05 0.00 0.16 0.18 -0.17 0.25 0.13 4 1 -0.03 -0.05 0.05 0.01 0.16 -0.18 -0.17 -0.25 0.13 5 8 -0.05 0.48 -0.04 0.18 -0.15 0.05 -0.02 -0.06 -0.03 6 8 -0.05 -0.48 -0.04 -0.18 -0.15 -0.05 -0.02 0.06 -0.03 7 6 0.18 0.00 0.16 0.00 -0.04 0.00 -0.05 0.00 -0.04 8 1 0.16 0.00 -0.02 0.00 0.27 0.00 -0.04 0.00 0.00 9 1 0.44 0.00 0.23 0.00 0.03 0.00 -0.12 0.00 -0.05 10 6 0.04 0.04 -0.01 -0.08 0.11 0.01 0.08 0.20 0.02 11 6 0.03 0.00 0.00 -0.11 -0.10 -0.05 -0.03 0.01 0.03 12 6 0.03 0.00 0.00 0.11 -0.10 0.05 -0.03 -0.01 0.03 13 6 0.04 -0.04 -0.01 0.08 0.11 -0.01 0.08 -0.20 0.02 14 6 0.00 -0.01 -0.03 0.06 -0.02 0.02 0.03 -0.08 -0.16 15 6 0.00 0.01 -0.03 -0.06 -0.02 -0.02 0.03 0.08 -0.16 16 1 0.16 0.04 -0.07 0.22 0.11 -0.06 0.20 0.20 0.04 17 1 0.02 -0.01 0.04 -0.15 -0.03 -0.06 0.16 -0.15 -0.10 18 1 0.02 0.01 0.04 0.15 -0.03 0.06 0.16 0.15 -0.10 19 1 0.16 -0.04 -0.07 -0.22 0.11 0.06 0.20 -0.20 0.04 20 1 -0.01 -0.02 -0.01 -0.07 -0.07 0.31 -0.07 0.02 -0.06 21 1 -0.02 0.00 -0.06 0.09 -0.05 0.19 -0.08 0.13 -0.28 22 1 -0.01 0.02 -0.01 0.07 -0.07 -0.31 -0.07 -0.02 -0.06 23 1 -0.02 0.00 -0.06 -0.09 -0.05 -0.19 -0.08 -0.13 -0.28 16 17 18 A A A Frequencies -- 832.7670 835.2461 870.3142 Red. masses -- 1.5259 2.6286 2.1869 Frc consts -- 0.6235 1.0804 0.9760 IR Inten -- 7.4251 4.5307 7.1574 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.03 -0.06 -0.06 0.09 0.02 0.10 0.06 2 6 -0.02 0.00 0.03 0.06 -0.06 -0.09 0.02 -0.10 0.06 3 1 0.01 0.08 0.00 -0.15 -0.24 0.17 0.01 0.28 -0.02 4 1 0.01 -0.08 0.00 0.15 -0.24 -0.17 0.01 -0.28 -0.02 5 8 0.01 0.00 0.00 -0.03 0.04 -0.03 -0.02 -0.02 -0.01 6 8 0.01 0.00 0.00 0.03 0.04 0.03 -0.02 0.02 -0.01 7 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 -0.02 8 1 0.00 0.00 -0.01 0.00 -0.10 0.00 -0.02 0.00 0.00 9 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.07 0.00 -0.03 10 6 0.02 -0.05 -0.02 0.00 0.11 0.03 0.04 -0.02 -0.10 11 6 -0.06 -0.01 -0.04 0.06 -0.03 0.04 -0.03 0.00 0.03 12 6 -0.06 0.01 -0.04 -0.06 -0.03 -0.04 -0.03 0.00 0.03 13 6 0.02 0.05 -0.02 0.00 0.11 -0.03 0.04 0.02 -0.10 14 6 0.10 0.05 0.04 0.02 -0.01 0.18 -0.03 0.13 0.08 15 6 0.10 -0.05 0.04 -0.02 -0.01 -0.18 -0.03 -0.13 0.08 16 1 0.00 -0.05 -0.07 -0.03 0.11 0.13 0.19 -0.02 -0.38 17 1 -0.07 -0.01 -0.02 0.14 -0.20 0.13 0.07 0.01 -0.19 18 1 -0.07 0.01 -0.02 -0.14 -0.20 -0.13 0.07 -0.01 -0.19 19 1 0.00 0.05 -0.07 0.03 0.11 -0.13 0.19 0.02 -0.38 20 1 -0.19 0.34 0.34 0.01 -0.16 0.32 0.11 -0.03 -0.05 21 1 -0.23 0.28 -0.22 0.01 -0.16 -0.23 0.10 -0.31 0.15 22 1 -0.19 -0.34 0.34 -0.01 -0.16 -0.32 0.11 0.03 -0.05 23 1 -0.23 -0.28 -0.22 -0.01 -0.16 0.23 0.10 0.31 0.15 19 20 21 A A A Frequencies -- 952.4196 962.5346 964.1262 Red. masses -- 2.2593 2.4479 1.3996 Frc consts -- 1.2075 1.3362 0.7665 IR Inten -- 14.9602 0.2372 0.0042 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.12 -0.02 0.01 -0.01 0.02 0.01 -0.02 2 6 -0.01 0.00 -0.12 -0.02 -0.01 -0.01 -0.02 0.01 0.02 3 1 0.07 -0.18 0.19 -0.02 -0.02 0.01 0.04 0.05 -0.03 4 1 -0.07 -0.18 -0.19 -0.02 0.02 0.01 -0.04 0.05 0.03 5 8 0.01 0.07 0.00 0.01 -0.02 -0.01 -0.01 0.00 0.00 6 8 -0.01 0.07 0.00 0.01 0.02 -0.01 0.01 0.00 0.00 7 6 0.00 -0.15 0.00 0.04 0.00 0.03 0.00 0.00 0.00 8 1 0.00 -0.26 0.00 0.04 0.00 0.03 0.00 0.00 0.00 9 1 0.00 -0.07 0.00 0.02 0.00 0.02 0.00 -0.02 0.00 10 6 0.08 -0.04 -0.02 -0.13 0.11 -0.05 -0.03 -0.01 -0.01 11 6 -0.07 0.02 -0.08 0.14 0.04 0.07 0.09 0.00 -0.07 12 6 0.07 0.02 0.08 0.14 -0.04 0.07 -0.09 0.00 0.07 13 6 -0.08 -0.04 0.02 -0.13 -0.11 -0.05 0.03 -0.01 0.01 14 6 -0.05 0.01 0.02 0.01 0.08 0.01 0.04 0.01 -0.02 15 6 0.05 0.01 -0.02 0.01 -0.08 0.01 -0.04 0.01 0.02 16 1 0.25 -0.05 -0.02 -0.41 0.12 -0.24 -0.10 0.00 -0.04 17 1 -0.35 0.22 0.19 0.14 0.05 0.10 -0.20 -0.08 0.62 18 1 0.35 0.22 -0.19 0.14 -0.05 0.10 0.20 -0.08 -0.62 19 1 -0.25 -0.05 0.02 -0.41 -0.12 -0.24 0.10 0.00 0.05 20 1 0.03 0.06 -0.18 -0.06 0.37 -0.10 -0.03 0.01 0.12 21 1 -0.04 0.00 -0.17 -0.09 0.07 -0.04 0.05 0.02 0.15 22 1 -0.03 0.06 0.18 -0.06 -0.37 -0.10 0.03 0.01 -0.12 23 1 0.04 0.00 0.17 -0.09 -0.07 -0.04 -0.05 0.02 -0.15 22 23 24 A A A Frequencies -- 987.5901 999.4911 1025.1724 Red. masses -- 2.7319 4.8963 4.5444 Frc consts -- 1.5699 2.8819 2.8140 IR Inten -- 37.0462 16.5790 10.8223 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.05 0.05 0.25 -0.09 0.12 0.14 -0.08 -0.11 2 6 -0.09 0.05 -0.05 0.25 0.09 0.12 -0.14 -0.08 0.11 3 1 0.27 0.01 0.06 0.34 -0.06 0.10 0.30 -0.20 -0.07 4 1 -0.27 0.01 -0.06 0.33 0.06 0.10 -0.30 -0.20 0.07 5 8 0.03 0.08 0.02 -0.05 0.15 -0.01 -0.01 0.09 0.01 6 8 -0.03 0.08 -0.02 -0.05 -0.15 -0.01 0.01 0.09 -0.01 7 6 0.00 -0.21 0.00 -0.25 0.00 -0.21 0.00 -0.14 0.00 8 1 0.00 -0.30 0.00 -0.26 0.00 -0.25 0.00 -0.31 0.00 9 1 0.00 -0.13 0.00 -0.21 0.00 -0.20 0.00 -0.13 0.00 10 6 -0.05 -0.08 -0.05 -0.03 0.01 -0.01 -0.04 0.25 0.01 11 6 0.06 0.02 0.11 -0.01 0.01 0.02 -0.09 -0.09 -0.05 12 6 -0.06 0.02 -0.11 -0.02 -0.01 0.02 0.09 -0.09 0.05 13 6 0.05 -0.08 0.05 -0.03 -0.01 -0.01 0.04 0.25 -0.01 14 6 0.07 0.04 0.02 0.00 0.01 0.00 0.00 -0.07 -0.12 15 6 -0.07 0.04 -0.02 0.00 -0.01 0.00 0.00 -0.07 0.12 16 1 -0.20 -0.08 -0.12 -0.29 0.01 0.03 -0.11 0.25 0.13 17 1 0.29 -0.11 -0.16 0.04 -0.04 -0.02 -0.07 -0.13 -0.05 18 1 -0.29 -0.11 0.16 0.04 0.04 -0.02 0.07 -0.13 0.05 19 1 0.20 -0.08 0.12 -0.29 -0.01 0.03 0.11 0.25 -0.13 20 1 -0.04 0.06 0.21 -0.01 0.07 -0.01 -0.02 -0.13 -0.04 21 1 0.08 0.07 0.23 0.00 0.06 0.04 -0.01 -0.10 0.08 22 1 0.04 0.06 -0.21 -0.01 -0.07 -0.01 0.02 -0.13 0.04 23 1 -0.08 0.07 -0.23 0.00 -0.06 0.03 0.01 -0.10 -0.08 25 26 27 A A A Frequencies -- 1029.8096 1052.1479 1066.6737 Red. masses -- 2.4747 2.1470 3.1891 Frc consts -- 1.5463 1.4003 2.1379 IR Inten -- 8.0650 1.0820 11.8192 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.10 0.01 0.07 0.05 -0.07 0.16 -0.05 0.07 2 6 -0.05 0.10 0.01 -0.07 0.05 0.07 -0.16 -0.05 -0.07 3 1 -0.12 -0.41 0.13 0.09 0.17 -0.12 -0.02 -0.05 0.06 4 1 -0.12 0.41 0.13 -0.09 0.17 0.12 0.02 -0.05 -0.06 5 8 0.02 0.02 0.01 0.00 0.01 0.02 -0.11 -0.05 -0.07 6 8 0.02 -0.02 0.01 0.00 0.01 -0.02 0.11 -0.05 0.07 7 6 -0.01 0.00 0.00 0.00 -0.05 0.00 0.00 0.16 0.00 8 1 -0.02 0.00 -0.04 0.00 0.01 0.00 0.00 -0.06 0.00 9 1 0.04 0.00 0.01 0.00 -0.07 0.00 0.00 -0.10 0.00 10 6 0.08 0.05 0.07 0.01 -0.05 0.16 0.10 0.00 -0.02 11 6 -0.04 -0.01 -0.03 0.00 0.04 -0.03 -0.04 0.02 0.02 12 6 -0.04 0.01 -0.03 0.00 0.04 0.03 0.04 0.02 -0.02 13 6 0.08 -0.05 0.07 -0.01 -0.05 -0.16 -0.10 0.00 0.02 14 6 -0.01 0.18 -0.06 0.02 -0.02 0.07 0.12 0.00 -0.01 15 6 -0.01 -0.18 -0.06 -0.02 -0.02 -0.07 -0.12 0.00 0.01 16 1 0.04 0.04 0.00 0.02 -0.06 0.54 0.35 -0.01 -0.01 17 1 0.06 -0.20 0.06 -0.10 0.18 -0.05 -0.09 0.17 -0.10 18 1 0.06 0.20 0.06 0.10 0.18 0.05 0.09 0.17 0.10 19 1 0.04 -0.04 0.00 -0.02 -0.06 -0.54 -0.35 -0.01 0.01 20 1 0.03 0.15 -0.10 0.02 -0.11 0.14 -0.07 0.08 0.30 21 1 0.01 -0.36 -0.14 0.01 -0.12 -0.09 0.12 -0.06 0.33 22 1 0.03 -0.15 -0.10 -0.02 -0.11 -0.14 0.07 0.08 -0.30 23 1 0.01 0.36 -0.14 -0.01 -0.12 0.09 -0.12 -0.06 -0.33 28 29 30 A A A Frequencies -- 1092.5895 1117.5032 1138.1735 Red. masses -- 2.8446 2.7903 2.1706 Frc consts -- 2.0007 2.0530 1.6567 IR Inten -- 24.3522 12.6033 130.2598 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.13 -0.06 -0.15 -0.04 -0.12 -0.08 0.04 -0.02 2 6 0.11 -0.13 -0.06 0.15 -0.04 0.12 -0.08 -0.04 -0.02 3 1 0.00 0.18 -0.08 -0.13 -0.22 -0.04 -0.02 -0.27 0.11 4 1 0.00 -0.18 -0.08 0.13 -0.22 0.04 -0.02 0.27 0.11 5 8 -0.04 -0.02 0.00 0.07 0.04 0.05 0.09 0.03 0.09 6 8 -0.04 0.02 0.00 -0.07 0.04 -0.05 0.09 -0.03 0.09 7 6 0.02 0.00 -0.01 0.00 -0.10 0.00 -0.07 0.00 -0.19 8 1 0.03 0.00 0.07 0.00 0.04 0.00 0.04 0.00 0.24 9 1 -0.10 0.00 -0.03 0.00 0.11 0.00 -0.40 0.00 -0.21 10 6 -0.06 -0.03 0.16 0.09 0.01 -0.01 -0.02 0.01 -0.01 11 6 0.01 -0.01 -0.03 0.00 0.03 0.01 0.02 0.01 0.01 12 6 0.01 0.01 -0.03 0.00 0.03 -0.01 0.02 -0.01 0.01 13 6 -0.06 0.03 0.16 -0.09 0.01 0.01 -0.02 -0.01 -0.01 14 6 -0.02 0.10 -0.07 0.12 0.00 -0.02 0.00 -0.02 0.01 15 6 -0.02 -0.10 -0.07 -0.12 0.00 0.02 0.00 0.02 0.01 16 1 0.26 -0.04 0.24 0.40 0.00 -0.04 0.29 0.01 -0.15 17 1 -0.18 0.17 0.05 -0.03 0.08 -0.01 -0.13 0.27 -0.08 18 1 -0.18 -0.17 0.05 0.03 0.08 0.01 -0.13 -0.27 -0.08 19 1 0.26 0.04 0.24 -0.40 0.00 0.04 0.29 -0.01 -0.15 20 1 -0.04 0.34 -0.21 -0.07 0.09 0.27 -0.01 0.06 -0.06 21 1 -0.02 0.11 0.08 0.10 -0.12 0.27 -0.02 0.14 0.07 22 1 -0.04 -0.34 -0.21 0.07 0.09 -0.27 -0.01 -0.06 -0.06 23 1 -0.02 -0.11 0.08 -0.10 -0.12 -0.27 -0.02 -0.14 0.07 31 32 33 A A A Frequencies -- 1155.0884 1169.3509 1191.2048 Red. masses -- 1.2975 1.0812 2.0012 Frc consts -- 1.0199 0.8711 1.6731 IR Inten -- 26.5321 8.3615 111.0267 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 0.03 0.02 0.01 0.00 0.05 -0.05 0.03 2 6 0.02 0.04 0.03 0.02 -0.01 0.00 0.05 0.05 0.03 3 1 -0.04 -0.23 0.11 -0.07 -0.23 0.10 -0.07 -0.18 0.08 4 1 -0.04 0.23 0.11 -0.07 0.23 0.10 -0.07 0.18 0.08 5 8 -0.02 -0.01 -0.04 -0.01 -0.01 -0.01 -0.11 0.00 -0.02 6 8 -0.02 0.01 -0.04 -0.01 0.01 -0.01 -0.11 0.00 -0.02 7 6 -0.02 0.00 0.09 -0.01 0.00 0.03 0.21 0.00 -0.04 8 1 -0.11 0.00 -0.26 -0.04 0.00 -0.09 0.36 0.00 0.62 9 1 0.29 0.00 0.12 0.09 0.00 0.04 -0.49 0.00 -0.13 10 6 0.01 0.02 -0.03 -0.01 -0.02 0.02 0.02 0.01 -0.02 11 6 0.00 0.02 0.01 0.00 -0.02 0.00 -0.01 0.01 0.00 12 6 0.00 -0.02 0.01 0.00 0.02 0.00 -0.01 -0.01 0.00 13 6 0.01 -0.02 -0.03 -0.01 0.02 0.02 0.02 -0.01 -0.02 14 6 0.00 -0.01 0.01 -0.02 -0.01 -0.01 0.00 0.00 0.00 15 6 0.00 0.01 0.01 -0.02 0.01 -0.01 0.00 0.00 0.00 16 1 0.24 0.02 -0.02 0.15 -0.02 -0.32 0.00 0.01 -0.09 17 1 -0.22 0.43 -0.14 0.16 -0.30 0.08 -0.05 0.10 -0.04 18 1 -0.22 -0.43 -0.14 0.16 0.30 0.08 -0.05 -0.10 -0.04 19 1 0.24 -0.02 -0.02 0.15 0.02 -0.32 0.00 -0.01 -0.09 20 1 -0.01 0.11 -0.08 -0.01 -0.01 -0.02 0.00 -0.04 0.04 21 1 0.00 0.05 0.04 0.01 0.34 0.25 0.01 0.04 0.04 22 1 -0.01 -0.11 -0.08 -0.01 0.01 -0.02 0.00 0.04 0.04 23 1 0.00 -0.05 0.04 0.01 -0.34 0.25 0.01 -0.04 0.04 34 35 36 A A A Frequencies -- 1208.3867 1219.2493 1268.6867 Red. masses -- 1.2854 1.0611 1.1823 Frc consts -- 1.1059 0.9294 1.1212 IR Inten -- 3.3833 0.0095 0.1984 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 0.01 0.00 0.00 0.00 -0.01 0.00 0.03 2 6 -0.02 0.03 0.01 0.00 0.00 0.00 0.01 0.00 -0.03 3 1 0.06 0.05 -0.02 -0.02 -0.07 0.03 -0.05 0.15 -0.03 4 1 0.06 -0.05 -0.02 0.02 -0.07 -0.03 0.05 0.15 0.03 5 8 0.00 0.01 0.00 -0.02 0.02 0.02 0.00 0.00 0.00 6 8 0.00 -0.01 0.00 0.02 0.02 -0.02 0.00 0.00 0.00 7 6 0.02 0.00 -0.01 0.00 -0.03 0.00 0.00 -0.01 0.00 8 1 0.03 0.00 0.05 0.00 0.71 0.00 0.00 0.03 0.00 9 1 -0.06 0.00 -0.02 0.00 -0.69 0.00 0.00 -0.01 0.00 10 6 0.01 -0.02 -0.07 0.00 0.00 0.00 0.04 0.01 -0.01 11 6 0.00 -0.04 0.02 0.00 0.00 0.00 -0.02 -0.01 -0.01 12 6 0.00 0.04 0.02 0.00 0.00 0.00 0.02 -0.01 0.01 13 6 0.01 0.02 -0.07 0.00 0.00 0.00 -0.04 0.01 0.01 14 6 -0.03 -0.03 0.04 0.00 0.00 0.00 0.07 0.00 -0.01 15 6 -0.03 0.03 0.04 0.00 0.00 0.00 -0.07 0.00 0.01 16 1 0.20 -0.03 0.31 0.00 0.00 -0.04 -0.34 0.01 0.06 17 1 0.13 -0.21 0.02 0.00 0.00 0.00 -0.02 -0.02 -0.01 18 1 0.13 0.21 0.02 0.00 0.00 0.00 0.02 -0.02 0.01 19 1 0.20 0.03 0.31 0.00 0.00 0.04 0.34 0.01 -0.06 20 1 -0.02 0.40 -0.34 0.00 0.00 -0.01 -0.04 0.40 -0.13 21 1 -0.01 0.02 0.05 0.01 0.01 0.01 0.04 -0.39 -0.10 22 1 -0.02 -0.40 -0.34 0.00 0.00 0.01 0.04 0.40 0.13 23 1 -0.01 -0.02 0.05 -0.01 0.01 -0.01 -0.04 -0.39 0.10 37 38 39 A A A Frequencies -- 1289.1730 1303.4481 1326.1220 Red. masses -- 1.4869 1.6397 1.2620 Frc consts -- 1.4560 1.6413 1.3076 IR Inten -- 3.0145 0.5971 0.2785 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.06 -0.02 -0.05 -0.02 0.06 -0.01 0.03 -0.02 2 6 -0.02 0.06 -0.02 0.05 -0.02 -0.06 0.01 0.03 0.02 3 1 -0.19 0.29 -0.16 0.11 0.23 -0.04 0.33 -0.26 0.09 4 1 -0.19 -0.29 -0.16 -0.11 0.23 0.04 -0.33 -0.26 -0.09 5 8 0.01 0.02 0.02 0.00 0.00 0.00 -0.02 -0.02 -0.02 6 8 0.01 -0.02 0.02 0.00 0.00 0.00 0.02 -0.02 0.02 7 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 8 1 0.00 0.00 0.00 0.00 0.06 0.00 0.00 0.11 0.00 9 1 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 0.10 0.00 10 6 0.11 0.02 0.02 0.02 0.00 -0.11 -0.08 -0.01 -0.01 11 6 -0.03 0.03 0.00 0.01 0.02 0.01 0.02 0.03 0.00 12 6 -0.03 -0.03 0.00 -0.01 0.02 -0.01 -0.02 0.03 0.00 13 6 0.11 -0.02 0.02 -0.02 0.00 0.11 0.08 -0.01 0.01 14 6 -0.04 0.02 -0.01 -0.01 0.02 -0.09 0.01 -0.01 -0.01 15 6 -0.04 -0.02 -0.01 0.01 0.02 0.09 -0.01 -0.01 0.01 16 1 -0.27 0.03 -0.08 0.04 -0.02 0.53 0.33 -0.02 0.14 17 1 -0.08 0.14 -0.07 0.04 -0.04 0.02 0.11 -0.13 0.05 18 1 -0.08 -0.14 -0.07 -0.04 -0.04 -0.02 -0.11 -0.13 -0.05 19 1 -0.27 -0.03 -0.08 -0.04 -0.02 -0.53 -0.33 -0.02 -0.14 20 1 0.00 0.10 -0.15 -0.02 -0.27 0.17 -0.01 0.23 -0.15 21 1 0.03 0.30 0.31 -0.03 -0.10 -0.05 0.00 -0.21 -0.11 22 1 0.00 -0.10 -0.15 0.02 -0.27 -0.17 0.01 0.23 0.15 23 1 0.03 -0.30 0.31 0.03 -0.10 0.05 0.00 -0.21 0.11 40 41 42 A A A Frequencies -- 1338.2114 1348.1796 1372.8890 Red. masses -- 1.3027 1.3190 1.6614 Frc consts -- 1.3745 1.4125 1.8450 IR Inten -- 0.7120 0.0030 0.3684 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.07 0.03 0.01 -0.03 0.01 0.00 0.12 0.00 2 6 -0.01 -0.07 -0.03 -0.01 -0.03 -0.01 0.00 -0.12 0.00 3 1 -0.13 0.43 -0.17 0.07 0.14 -0.06 0.06 -0.34 0.19 4 1 0.13 0.43 0.17 -0.07 0.14 0.06 0.06 0.34 0.19 5 8 0.02 0.02 0.02 0.00 0.01 0.00 -0.01 -0.02 -0.01 6 8 -0.02 0.02 -0.02 0.00 0.01 0.00 -0.01 0.02 -0.01 7 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 8 1 0.00 -0.13 0.00 0.00 -0.05 0.00 -0.02 0.00 -0.04 9 1 0.00 -0.18 0.00 0.00 -0.07 0.00 -0.01 0.00 0.00 10 6 -0.05 0.01 0.01 -0.04 -0.01 0.05 0.09 -0.05 0.01 11 6 -0.02 0.04 -0.01 0.03 -0.02 0.01 -0.02 0.01 -0.01 12 6 0.02 0.04 0.01 -0.03 -0.02 -0.01 -0.02 -0.01 -0.01 13 6 0.05 0.01 -0.01 0.04 -0.01 -0.05 0.09 0.05 0.01 14 6 0.00 -0.02 0.03 0.00 0.07 -0.06 -0.01 -0.05 0.02 15 6 0.00 -0.02 -0.03 0.00 0.07 0.06 -0.01 0.05 0.02 16 1 0.34 0.00 -0.04 0.14 0.00 -0.35 -0.47 -0.04 0.00 17 1 0.13 -0.22 0.07 -0.07 0.15 -0.04 -0.03 0.03 -0.03 18 1 -0.13 -0.22 -0.07 0.07 0.15 0.04 -0.03 -0.03 -0.03 19 1 -0.34 0.00 0.04 -0.14 0.00 0.35 -0.47 0.04 0.00 20 1 0.01 0.15 -0.12 0.00 -0.18 0.17 -0.01 0.19 -0.20 21 1 0.02 0.05 0.05 -0.03 -0.37 -0.29 0.00 -0.08 -0.06 22 1 -0.01 0.15 0.12 0.00 -0.18 -0.17 -0.01 -0.19 -0.20 23 1 -0.02 0.05 -0.05 0.03 -0.37 0.29 0.00 0.08 -0.06 43 44 45 A A A Frequencies -- 1379.6288 1394.4736 1397.2938 Red. masses -- 1.2491 1.4869 1.3180 Frc consts -- 1.4007 1.7035 1.5162 IR Inten -- 8.2751 0.2830 1.3803 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.02 0.01 -0.06 -0.02 0.02 -0.03 -0.05 0.00 2 6 -0.06 -0.02 0.01 0.06 -0.02 -0.02 -0.03 0.05 0.00 3 1 0.57 -0.06 0.04 0.51 0.13 -0.05 0.42 0.14 -0.09 4 1 0.57 0.06 0.04 -0.51 0.13 0.05 0.42 -0.14 -0.09 5 8 -0.01 -0.02 -0.02 -0.02 -0.01 -0.03 -0.01 0.00 -0.01 6 8 -0.01 0.02 -0.02 0.02 -0.01 0.03 -0.01 0.00 -0.01 7 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 8 1 0.02 0.00 0.03 0.00 0.20 0.00 0.02 0.00 0.04 9 1 0.00 0.00 0.00 0.00 0.17 0.00 0.01 0.00 0.00 10 6 0.02 0.03 -0.02 0.07 -0.01 0.06 0.01 0.00 0.08 11 6 0.00 0.01 0.00 -0.07 0.03 -0.04 -0.01 0.01 -0.01 12 6 0.00 -0.01 0.00 0.07 0.03 0.04 -0.01 -0.01 -0.01 13 6 0.02 -0.03 -0.02 -0.07 -0.01 -0.06 0.01 0.00 0.08 14 6 -0.01 0.06 -0.02 0.01 0.01 0.01 0.00 -0.06 0.01 15 6 -0.01 -0.06 -0.02 -0.01 0.01 -0.01 0.00 0.06 0.01 16 1 -0.03 0.03 0.21 -0.12 0.00 -0.19 0.08 0.01 -0.43 17 1 0.00 0.02 0.00 0.10 -0.26 0.05 -0.02 0.02 0.00 18 1 0.00 -0.02 0.00 -0.10 -0.26 -0.05 -0.02 -0.02 0.00 19 1 -0.03 -0.03 0.21 0.12 0.00 0.19 0.08 -0.01 -0.43 20 1 0.01 -0.13 0.10 0.01 -0.10 0.10 0.01 0.14 -0.19 21 1 0.02 0.20 0.21 0.02 0.08 0.07 -0.03 -0.11 -0.15 22 1 0.01 0.13 0.10 -0.01 -0.10 -0.10 0.01 -0.14 -0.19 23 1 0.02 -0.20 0.21 -0.02 0.08 -0.07 -0.03 0.11 -0.15 46 47 48 A A A Frequencies -- 1410.5441 1458.0964 1523.1326 Red. masses -- 1.4969 1.2766 1.0745 Frc consts -- 1.7548 1.5991 1.4687 IR Inten -- 0.5755 9.2592 1.1218 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.04 -0.03 0.05 -0.02 0.01 0.00 0.00 0.00 2 6 -0.05 0.04 0.03 -0.05 -0.02 -0.01 0.00 0.00 0.00 3 1 -0.35 -0.20 0.07 -0.18 0.08 -0.03 0.01 0.00 0.00 4 1 0.35 -0.20 -0.07 0.18 0.08 0.03 -0.01 0.00 0.00 5 8 0.00 0.00 0.01 -0.03 0.01 -0.02 0.00 0.00 0.00 6 8 0.00 0.00 -0.01 0.03 0.01 0.02 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 -0.12 0.00 0.00 0.00 0.00 8 1 0.00 -0.08 0.00 0.00 0.62 0.00 0.00 0.00 0.00 9 1 0.00 -0.01 0.00 0.00 0.71 0.00 0.00 0.01 0.00 10 6 0.02 -0.05 0.00 -0.02 0.00 -0.01 0.00 0.00 -0.01 11 6 -0.08 0.06 -0.04 0.01 0.00 0.01 0.00 0.00 0.00 12 6 0.08 0.06 0.04 -0.01 0.00 -0.01 0.00 0.00 0.00 13 6 -0.02 -0.05 0.00 0.02 0.00 0.01 0.00 0.00 0.01 14 6 0.00 0.04 -0.03 0.00 0.00 0.00 0.00 0.04 0.04 15 6 0.00 0.04 0.03 0.00 0.00 0.00 0.00 0.04 -0.04 16 1 -0.05 -0.05 -0.01 0.05 0.00 0.00 0.00 0.01 0.01 17 1 0.20 -0.42 0.11 -0.01 0.02 0.00 -0.01 0.01 0.00 18 1 -0.20 -0.42 -0.11 0.01 0.02 0.00 0.01 0.01 0.00 19 1 0.05 -0.05 0.01 -0.05 0.00 0.00 0.00 0.01 -0.01 20 1 0.01 -0.16 0.11 0.00 -0.01 0.00 0.29 -0.27 -0.32 21 1 -0.01 -0.16 -0.11 0.00 -0.01 -0.01 0.32 -0.24 0.28 22 1 -0.01 -0.16 -0.11 0.00 -0.01 0.00 -0.29 -0.27 0.32 23 1 0.01 -0.16 0.11 0.00 -0.01 0.01 -0.32 -0.24 -0.28 49 50 51 A A A Frequencies -- 1540.9181 1590.5922 1688.6080 Red. masses -- 1.0979 1.0941 5.7209 Frc consts -- 1.5359 1.6310 9.6110 IR Inten -- 6.4806 4.9323 1.0689 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.01 0.00 2 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 -0.01 0.00 3 1 0.03 0.00 0.00 -0.01 0.00 0.01 -0.04 -0.03 0.00 4 1 0.03 0.00 0.00 -0.01 0.00 0.01 -0.04 0.03 0.00 5 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 7 6 0.01 0.00 0.01 -0.07 0.00 -0.05 0.00 0.00 0.00 8 1 -0.02 0.00 -0.11 0.13 0.00 0.67 0.00 0.00 0.00 9 1 -0.11 0.00 -0.02 0.70 0.00 0.07 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.06 0.00 11 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.05 0.46 -0.02 12 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.05 -0.46 -0.02 13 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.06 0.00 14 6 0.00 -0.04 -0.05 0.00 -0.01 -0.01 0.00 -0.01 0.01 15 6 0.00 0.04 -0.05 0.00 0.01 -0.01 0.00 0.01 0.01 16 1 0.01 0.00 -0.03 0.00 0.00 0.00 0.25 -0.07 0.13 17 1 0.01 0.00 0.00 0.00 0.00 0.00 0.37 -0.12 0.19 18 1 0.01 0.00 0.00 0.00 0.00 0.00 0.37 0.12 0.19 19 1 0.01 0.00 -0.03 0.00 0.00 0.00 0.25 0.07 0.13 20 1 -0.29 0.26 0.31 -0.05 0.05 0.04 0.04 -0.01 -0.06 21 1 0.32 -0.24 0.27 0.05 -0.03 0.04 -0.04 0.00 -0.05 22 1 -0.29 -0.26 0.31 -0.05 -0.05 0.04 0.04 0.01 -0.06 23 1 0.32 0.24 0.27 0.05 0.03 0.04 -0.04 0.00 -0.05 52 53 54 A A A Frequencies -- 2982.4033 3066.3921 3068.2477 Red. masses -- 1.0700 1.0607 1.0959 Frc consts -- 5.6073 5.8763 6.0787 IR Inten -- 101.8233 16.5062 90.0632 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 3 1 0.00 0.01 0.01 0.00 0.03 0.07 0.00 0.04 0.10 4 1 0.00 -0.01 0.01 0.00 0.03 -0.07 0.00 -0.04 0.10 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 -0.07 0.00 0.00 0.00 -0.08 0.00 0.04 8 1 0.18 0.00 -0.07 0.00 0.00 0.00 0.94 0.00 -0.24 9 1 -0.14 0.00 0.97 0.00 0.00 0.00 0.01 0.00 -0.17 10 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 11 6 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 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 -0.03 -0.04 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 -0.03 0.04 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 -0.12 0.00 0.00 -0.02 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 -0.12 0.00 0.00 0.02 0.00 20 1 -0.01 0.00 -0.01 0.40 0.16 0.19 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.40 0.17 -0.26 0.02 0.01 -0.01 22 1 -0.01 0.00 -0.01 -0.40 0.16 -0.19 0.00 0.00 0.00 23 1 0.00 0.00 0.00 -0.40 0.17 0.26 0.02 -0.01 -0.01 55 56 57 A A A Frequencies -- 3073.4884 3076.0742 3087.0903 Red. masses -- 1.0872 1.0625 1.0869 Frc consts -- 6.0512 5.9232 6.1028 IR Inten -- 1.7486 33.7043 75.0385 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.05 0.00 0.00 0.00 0.00 -0.02 -0.05 2 6 0.00 -0.02 0.05 0.00 0.00 0.00 0.00 0.02 -0.05 3 1 0.01 0.26 0.64 0.00 -0.02 -0.04 0.01 0.24 0.57 4 1 -0.01 0.26 -0.64 0.00 0.02 -0.04 0.01 -0.24 0.57 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 8 1 0.00 0.00 0.00 0.05 0.00 -0.01 -0.14 0.00 0.03 9 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 10 6 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 11 6 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 0.00 0.00 0.00 13 6 0.00 0.01 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 14 6 0.00 0.00 0.01 0.00 -0.03 -0.04 0.00 -0.01 -0.01 15 6 0.00 0.00 -0.01 0.00 0.03 -0.04 0.00 0.01 -0.01 16 1 0.00 -0.12 0.00 0.00 0.21 0.00 0.00 -0.29 -0.01 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 19 1 0.00 -0.12 0.00 0.00 -0.21 0.00 0.00 0.29 -0.01 20 1 -0.06 -0.02 -0.03 0.40 0.16 0.19 0.07 0.03 0.04 21 1 -0.06 -0.03 0.04 -0.38 -0.16 0.24 -0.09 -0.04 0.06 22 1 0.06 -0.02 0.03 0.40 -0.16 0.19 0.07 -0.03 0.04 23 1 0.06 -0.03 -0.04 -0.38 0.16 0.24 -0.09 0.04 0.06 58 59 60 A A A Frequencies -- 3095.8772 3099.6169 3100.3887 Red. masses -- 1.0860 1.1067 1.0877 Frc consts -- 6.1325 6.2645 6.1600 IR Inten -- 81.2309 0.1991 5.4710 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.02 2 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.01 -0.02 3 1 0.00 0.05 0.13 0.00 0.00 0.00 0.00 0.12 0.29 4 1 0.00 0.05 -0.13 0.00 0.00 -0.01 0.00 -0.12 0.29 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.01 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 11 6 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 0.00 0.00 0.00 13 6 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.05 0.00 14 6 0.00 0.00 -0.01 0.07 0.00 0.00 0.00 0.01 0.01 15 6 0.00 0.00 0.01 -0.07 0.00 0.00 0.00 -0.01 0.01 16 1 0.02 0.68 0.01 0.00 0.03 0.00 0.02 0.61 0.01 17 1 -0.04 -0.03 -0.02 0.00 0.00 0.00 -0.03 -0.03 -0.02 18 1 0.04 -0.03 0.02 0.00 0.00 0.00 -0.03 0.03 -0.02 19 1 -0.02 0.68 -0.01 0.00 0.03 0.00 0.02 -0.61 0.01 20 1 0.08 0.03 0.04 -0.43 -0.18 -0.22 -0.11 -0.04 -0.05 21 1 0.05 0.02 -0.03 0.37 0.17 -0.26 0.09 0.04 -0.06 22 1 -0.08 0.03 -0.04 0.43 -0.18 0.22 -0.11 0.04 -0.05 23 1 -0.05 0.02 0.03 -0.37 0.17 0.25 0.09 -0.04 -0.06 61 62 63 A A A Frequencies -- 3119.0308 3183.2200 3205.5106 Red. masses -- 1.1058 1.0856 1.1017 Frc consts -- 6.3383 6.4815 6.6695 IR Inten -- 41.4639 8.3750 31.6064 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 1 0.00 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 4 1 0.00 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 -0.04 -0.03 -0.02 -0.05 -0.04 -0.02 12 6 0.00 0.00 0.00 0.04 -0.03 0.02 -0.05 0.04 -0.02 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.05 0.00 0.00 0.04 0.00 17 1 0.00 0.00 0.00 0.52 0.39 0.26 0.52 0.40 0.26 18 1 0.00 0.00 0.00 -0.52 0.39 -0.26 0.52 -0.40 0.26 19 1 0.00 0.00 0.00 0.00 0.05 0.00 0.00 -0.04 0.00 20 1 -0.42 -0.18 -0.21 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.38 -0.17 0.26 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.42 0.18 -0.21 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.38 0.17 0.26 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 8 and mass 15.99491 Atom 6 has atomic number 8 and mass 15.99491 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 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 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 897.207061528.164521667.70104 X 0.99994 0.00000 0.01113 Y 0.00000 1.00000 0.00000 Z -0.01113 0.00000 0.99994 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09654 0.05668 0.05194 Rotational constants (GHZ): 2.01151 1.18099 1.08217 Zero-point vibrational energy 525833.9 (Joules/Mol) 125.67731 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 157.25 229.60 340.47 360.27 503.51 (Kelvin) 527.83 571.59 703.73 840.88 893.64 919.17 1031.64 1070.45 1141.61 1147.24 1198.16 1201.73 1252.19 1370.32 1384.87 1387.16 1420.92 1438.04 1474.99 1481.66 1513.80 1534.70 1571.99 1607.84 1637.58 1661.91 1682.43 1713.88 1738.60 1754.23 1825.35 1854.83 1875.37 1907.99 1925.39 1939.73 1975.28 1984.98 2006.33 2010.39 2029.46 2097.87 2191.45 2217.03 2288.50 2429.53 4291.01 4411.85 4414.52 4422.06 4425.78 4441.63 4454.27 4459.65 4460.76 4487.58 4579.94 4612.01 Zero-point correction= 0.200280 (Hartree/Particle) Thermal correction to Energy= 0.208324 Thermal correction to Enthalpy= 0.209269 Thermal correction to Gibbs Free Energy= 0.167558 Sum of electronic and zero-point Energies= -500.384600 Sum of electronic and thermal Energies= -500.376556 Sum of electronic and thermal Enthalpies= -500.375611 Sum of electronic and thermal Free Energies= -500.417322 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 130.726 33.758 87.787 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.215 Vibrational 128.948 27.796 17.604 Vibration 1 0.606 1.942 3.281 Vibration 2 0.621 1.892 2.555 Vibration 3 0.656 1.785 1.828 Vibration 4 0.663 1.762 1.728 Vibration 5 0.727 1.575 1.166 Vibration 6 0.740 1.540 1.093 Vibration 7 0.764 1.476 0.973 Vibration 8 0.845 1.274 0.686 Vibration 9 0.941 1.065 0.477 Q Log10(Q) Ln(Q) Total Bot 0.848764D-77 -77.071213 -177.463026 Total V=0 0.112405D+16 15.050784 34.655711 Vib (Bot) 0.212702D-90 -90.672229 -208.780524 Vib (Bot) 1 0.187423D+01 0.272823 0.628199 Vib (Bot) 2 0.126704D+01 0.102790 0.236683 Vib (Bot) 3 0.829871D+00 -0.080990 -0.186485 Vib (Bot) 4 0.779302D+00 -0.108294 -0.249357 Vib (Bot) 5 0.527225D+00 -0.278004 -0.640128 Vib (Bot) 6 0.497324D+00 -0.303361 -0.698513 Vib (Bot) 7 0.449535D+00 -0.347236 -0.799541 Vib (Bot) 8 0.339254D+00 -0.469475 -1.081005 Vib (Bot) 9 0.259569D+00 -0.585747 -1.348732 Vib (V=0) 0.281688D+02 1.449768 3.338214 Vib (V=0) 1 0.243978D+01 0.387351 0.891908 Vib (V=0) 2 0.186213D+01 0.270009 0.621719 Vib (V=0) 3 0.146886D+01 0.166980 0.384485 Vib (V=0) 4 0.142591D+01 0.154092 0.354811 Vib (V=0) 5 0.122661D+01 0.088708 0.204257 Vib (V=0) 6 0.120522D+01 0.081065 0.186660 Vib (V=0) 7 0.117237D+01 0.069065 0.159028 Vib (V=0) 8 0.110423D+01 0.043059 0.099148 Vib (V=0) 9 0.106336D+01 0.026681 0.061435 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.541299D+06 5.733437 13.201726 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000058034 0.000088402 -0.000018133 2 6 -0.000045940 -0.000087992 -0.000020137 3 1 -0.000018939 -0.000014019 0.000027114 4 1 -0.000019853 0.000013323 0.000028061 5 8 0.000076374 0.000093232 -0.000086448 6 8 0.000065867 -0.000083811 -0.000082158 7 6 -0.000225526 -0.000011436 0.000207321 8 1 0.000093523 0.000000382 -0.000026110 9 1 0.000059267 0.000001219 -0.000115290 10 6 0.000073333 -0.000032855 -0.000026887 11 6 -0.000070206 0.000046665 0.000038821 12 6 -0.000068335 -0.000045686 0.000037800 13 6 0.000068798 0.000032981 -0.000026730 14 6 0.000003075 0.000058959 0.000021647 15 6 0.000002622 -0.000058845 0.000022117 16 1 -0.000000315 -0.000012985 0.000003822 17 1 -0.000000570 0.000008667 -0.000004542 18 1 -0.000000846 -0.000008901 -0.000004488 19 1 -0.000000051 0.000012949 0.000003759 20 1 0.000043111 -0.000008795 -0.000009644 21 1 -0.000010265 0.000010670 0.000020223 22 1 0.000043112 0.000008799 -0.000010160 23 1 -0.000010201 -0.000010920 0.000020044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000225526 RMS 0.000057616 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000108980 RMS 0.000024665 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 --- 0.00335 0.00347 0.00384 0.01035 0.01352 Eigenvalues --- 0.01988 0.02283 0.02450 0.02762 0.03440 Eigenvalues --- 0.03850 0.04036 0.04108 0.04338 0.04516 Eigenvalues --- 0.04587 0.04915 0.05683 0.06117 0.06571 Eigenvalues --- 0.06856 0.06870 0.07966 0.08248 0.08581 Eigenvalues --- 0.08624 0.08875 0.09559 0.09872 0.10192 Eigenvalues --- 0.10742 0.11118 0.11253 0.11538 0.12616 Eigenvalues --- 0.17421 0.18023 0.19608 0.19862 0.22191 Eigenvalues --- 0.23013 0.23851 0.24771 0.25539 0.26825 Eigenvalues --- 0.27085 0.29636 0.30007 0.31823 0.32071 Eigenvalues --- 0.33358 0.33479 0.33692 0.33889 0.33935 Eigenvalues --- 0.34032 0.34179 0.34439 0.35086 0.35946 Eigenvalues --- 0.36041 0.39404 0.53351 Angle between quadratic step and forces= 72.16 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00054008 RMS(Int)= 0.00000044 Iteration 2 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93782 0.00007 0.00000 0.00040 0.00040 2.93822 R2 2.06806 -0.00003 0.00000 -0.00010 -0.00010 2.06795 R3 2.69873 -0.00005 0.00000 -0.00020 -0.00020 2.69854 R4 2.93124 0.00005 0.00000 0.00022 0.00022 2.93146 R5 2.06806 -0.00003 0.00000 -0.00011 -0.00011 2.06795 R6 2.69870 -0.00004 0.00000 -0.00017 -0.00017 2.69854 R7 2.93126 0.00004 0.00000 0.00020 0.00020 2.93146 R8 2.66893 0.00009 0.00000 0.00043 0.00043 2.66936 R9 2.66899 0.00008 0.00000 0.00037 0.00037 2.66936 R10 2.07300 -0.00008 0.00000 -0.00037 -0.00037 2.07262 R11 2.08389 -0.00011 0.00000 -0.00043 -0.00043 2.08345 R12 2.86232 -0.00009 0.00000 -0.00032 -0.00032 2.86200 R13 2.93675 0.00003 0.00000 0.00011 0.00011 2.93687 R14 2.06750 -0.00001 0.00000 -0.00003 -0.00003 2.06746 R15 2.53133 0.00001 0.00000 0.00006 0.00006 2.53139 R16 2.05391 0.00001 0.00000 0.00002 0.00002 2.05393 R17 2.86231 -0.00009 0.00000 -0.00031 -0.00031 2.86200 R18 2.05391 0.00001 0.00000 0.00002 0.00002 2.05393 R19 2.93676 0.00003 0.00000 0.00011 0.00011 2.93687 R20 2.06750 -0.00001 0.00000 -0.00003 -0.00003 2.06746 R21 2.93778 -0.00003 0.00000 -0.00026 -0.00026 2.93752 R22 2.06900 -0.00004 0.00000 -0.00008 -0.00008 2.06892 R23 2.06835 0.00001 0.00000 0.00003 0.00003 2.06838 R24 2.06835 0.00001 0.00000 0.00003 0.00003 2.06838 R25 2.06900 -0.00004 0.00000 -0.00008 -0.00008 2.06892 A1 1.95307 0.00000 0.00000 -0.00005 -0.00005 1.95302 A2 1.83113 0.00002 0.00000 0.00000 0.00000 1.83113 A3 1.91156 -0.00002 0.00000 -0.00014 -0.00014 1.91142 A4 1.86950 -0.00002 0.00000 -0.00018 -0.00018 1.86932 A5 1.91033 0.00001 0.00000 -0.00003 -0.00003 1.91030 A6 1.98785 0.00001 0.00000 0.00041 0.00041 1.98825 A7 1.95306 0.00000 0.00000 -0.00003 -0.00003 1.95302 A8 1.83115 0.00002 0.00000 -0.00002 -0.00002 1.83113 A9 1.91155 -0.00002 0.00000 -0.00013 -0.00013 1.91142 A10 1.86953 -0.00002 0.00000 -0.00021 -0.00021 1.86932 A11 1.91033 0.00001 0.00000 -0.00003 -0.00003 1.91030 A12 1.98783 0.00001 0.00000 0.00042 0.00042 1.98825 A13 1.90431 -0.00002 0.00000 -0.00030 -0.00030 1.90401 A14 1.90430 -0.00002 0.00000 -0.00029 -0.00029 1.90401 A15 1.89054 0.00000 0.00000 -0.00026 -0.00027 1.89027 A16 1.90359 -0.00001 0.00000 -0.00017 -0.00017 1.90341 A17 1.92854 -0.00002 0.00000 -0.00016 -0.00016 1.92838 A18 1.90357 -0.00001 0.00000 -0.00016 -0.00016 1.90341 A19 1.92849 -0.00002 0.00000 -0.00012 -0.00012 1.92838 A20 1.90873 0.00006 0.00000 0.00086 0.00085 1.90958 A21 1.85621 0.00000 0.00000 -0.00010 -0.00010 1.85611 A22 1.89966 0.00004 0.00000 0.00029 0.00029 1.89995 A23 1.91867 -0.00002 0.00000 -0.00005 -0.00005 1.91862 A24 1.88609 -0.00002 0.00000 -0.00003 -0.00003 1.88607 A25 1.96767 0.00000 0.00000 0.00003 0.00003 1.96770 A26 1.93285 0.00000 0.00000 -0.00012 -0.00012 1.93273 A27 1.99683 0.00001 0.00000 0.00000 0.00000 1.99683 A28 2.12402 -0.00001 0.00000 -0.00001 -0.00001 2.12401 A29 2.16223 0.00000 0.00000 0.00001 0.00001 2.16225 A30 1.99683 0.00001 0.00000 0.00000 0.00000 1.99683 A31 2.16222 0.00000 0.00000 0.00002 0.00002 2.16225 A32 2.12403 -0.00001 0.00000 -0.00002 -0.00002 2.12401 A33 1.85623 0.00000 0.00000 -0.00012 -0.00012 1.85611 A34 1.89964 0.00004 0.00000 0.00031 0.00031 1.89995 A35 1.91867 -0.00002 0.00000 -0.00005 -0.00005 1.91862 A36 1.88610 -0.00002 0.00000 -0.00003 -0.00003 1.88607 A37 1.96768 0.00000 0.00000 0.00003 0.00003 1.96770 A38 1.93285 0.00000 0.00000 -0.00012 -0.00012 1.93273 A39 1.91090 0.00000 0.00000 0.00000 0.00000 1.91089 A40 1.90257 -0.00001 0.00000 -0.00007 -0.00007 1.90250 A41 1.90204 0.00001 0.00000 0.00003 0.00003 1.90208 A42 1.94434 0.00002 0.00000 0.00022 0.00022 1.94456 A43 1.93619 0.00000 0.00000 0.00011 0.00011 1.93630 A44 1.86676 -0.00001 0.00000 -0.00030 -0.00030 1.86646 A45 1.91090 0.00000 0.00000 0.00000 0.00000 1.91089 A46 1.90204 0.00001 0.00000 0.00004 0.00004 1.90208 A47 1.90258 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AH, HOW VAST AND DARK SHIKI Job cpu time: 0 days 0 hours 10 minutes 14.0 seconds. File lengths (MBytes): RWF= 101 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 21 13:57:18 2018.