Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7848. 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 30-Jan-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\gcw114\Desktop\2017comlab\exercise 2\exo_PS_opt_B3LYP_ 01_ex2_3001.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=noeigen freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultr afine pop=full gfprint ---------------------------------------------------------------------- 1/11=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; 1/11=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; 1/11=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; ---------------------------- exo_PS_opt_B3LYP_01_ex2_3001 ---------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.02489 0.7126 -0.70049 C -2.02329 -0.7167 -0.69884 C -1.13014 -1.36339 0.11503 C -0.69419 -0.76796 1.42825 C -0.69481 0.77228 1.42597 C -1.13359 1.36339 0.11195 H -2.59703 1.23684 -1.45944 H -2.59424 -1.24404 -1.45648 H -0.95685 -2.4362 0.0246 H -1.39059 -1.13775 2.21074 H -1.38949 1.14394 2.20904 H -0.96244 2.43627 0.01822 H 0.30513 1.16277 1.70347 H 0.30536 -1.15679 1.70899 C 2.37986 0.00131 0.3465 C 0.64224 0.68802 -1.00329 C 0.64252 -0.69099 -1.00101 H 2.26245 0.00322 1.43755 H 0.31173 1.43496 -1.69713 H 0.31435 -1.4401 -1.6937 H 3.41315 0.00135 -0.02534 O 1.70026 -1.16462 -0.19333 O 1.69926 1.16515 -0.19729 Add virtual bond connecting atoms C16 and C6 Dist= 4.16D+00. Add virtual bond connecting atoms C17 and C3 Dist= 4.16D+00. Add virtual bond connecting atoms H18 and H13 Dist= 4.33D+00. Add virtual bond connecting atoms H18 and H14 Dist= 4.33D+00. Add virtual bond connecting atoms H19 and C6 Dist= 4.38D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4293 estimate D2E/DX2 ! ! R2 R(1,6) 1.3704 estimate D2E/DX2 ! ! R3 R(1,7) 1.0854 estimate D2E/DX2 ! ! R4 R(2,3) 1.3705 estimate D2E/DX2 ! ! R5 R(2,8) 1.0854 estimate D2E/DX2 ! ! R6 R(3,4) 1.5064 estimate D2E/DX2 ! ! R7 R(3,9) 1.0905 estimate D2E/DX2 ! ! R8 R(3,17) 2.2 estimate D2E/DX2 ! ! R9 R(4,5) 1.5402 estimate D2E/DX2 ! ! R10 R(4,10) 1.1109 estimate D2E/DX2 ! ! R11 R(4,14) 1.1086 estimate D2E/DX2 ! ! R12 R(5,6) 1.5062 estimate D2E/DX2 ! ! R13 R(5,11) 1.1108 estimate D2E/DX2 ! ! R14 R(5,13) 1.1088 estimate D2E/DX2 ! ! R15 R(6,12) 1.0905 estimate D2E/DX2 ! ! R16 R(6,16) 2.2031 estimate D2E/DX2 ! ! R17 R(6,19) 2.3166 estimate D2E/DX2 ! ! R18 R(13,18) 2.2905 estimate D2E/DX2 ! ! R19 R(14,18) 2.2912 estimate D2E/DX2 ! ! R20 R(15,18) 1.0974 estimate D2E/DX2 ! ! R21 R(15,21) 1.0982 estimate D2E/DX2 ! ! R22 R(15,22) 1.4535 estimate D2E/DX2 ! ! R23 R(15,23) 1.4538 estimate D2E/DX2 ! ! R24 R(16,17) 1.379 estimate D2E/DX2 ! ! R25 R(16,19) 1.0717 estimate D2E/DX2 ! ! R26 R(16,23) 1.4123 estimate D2E/DX2 ! ! R27 R(17,20) 1.0718 estimate D2E/DX2 ! ! R28 R(17,22) 1.4126 estimate D2E/DX2 ! ! A1 A(2,1,6) 118.2601 estimate D2E/DX2 ! ! A2 A(2,1,7) 118.9712 estimate D2E/DX2 ! ! A3 A(6,1,7) 121.8699 estimate D2E/DX2 ! ! A4 A(1,2,3) 118.2471 estimate D2E/DX2 ! ! A5 A(1,2,8) 118.9765 estimate D2E/DX2 ! ! A6 A(3,2,8) 121.8754 estimate D2E/DX2 ! ! A7 A(2,3,4) 121.3177 estimate D2E/DX2 ! ! A8 A(2,3,9) 121.2339 estimate D2E/DX2 ! ! A9 A(2,3,17) 94.5676 estimate D2E/DX2 ! ! A10 A(4,3,9) 114.5308 estimate D2E/DX2 ! ! A11 A(4,3,17) 95.0627 estimate D2E/DX2 ! ! A12 A(9,3,17) 97.5029 estimate D2E/DX2 ! ! A13 A(3,4,5) 113.1958 estimate D2E/DX2 ! ! A14 A(3,4,10) 107.5224 estimate D2E/DX2 ! ! A15 A(3,4,14) 110.0628 estimate D2E/DX2 ! ! A16 A(5,4,10) 109.492 estimate D2E/DX2 ! ! A17 A(5,4,14) 110.5767 estimate D2E/DX2 ! ! A18 A(10,4,14) 105.6687 estimate D2E/DX2 ! ! A19 A(4,5,6) 113.1949 estimate D2E/DX2 ! ! A20 A(4,5,11) 109.4988 estimate D2E/DX2 ! ! A21 A(4,5,13) 110.5758 estimate D2E/DX2 ! ! A22 A(6,5,11) 107.5489 estimate D2E/DX2 ! ! A23 A(6,5,13) 110.0515 estimate D2E/DX2 ! ! A24 A(11,5,13) 105.6482 estimate D2E/DX2 ! ! A25 A(1,6,5) 121.3531 estimate D2E/DX2 ! ! A26 A(1,6,12) 121.2217 estimate D2E/DX2 ! ! A27 A(1,6,16) 94.5067 estimate D2E/DX2 ! ! A28 A(1,6,19) 87.5635 estimate D2E/DX2 ! ! A29 A(5,6,12) 114.5432 estimate D2E/DX2 ! ! A30 A(5,6,16) 94.9621 estimate D2E/DX2 ! ! A31 A(5,6,19) 120.7736 estimate D2E/DX2 ! ! A32 A(12,6,16) 97.5614 estimate D2E/DX2 ! ! A33 A(12,6,19) 78.7301 estimate D2E/DX2 ! ! A34 A(5,13,18) 124.2858 estimate D2E/DX2 ! ! A35 A(4,14,18) 124.2325 estimate D2E/DX2 ! ! A36 A(18,15,21) 115.9339 estimate D2E/DX2 ! ! A37 A(18,15,22) 108.7011 estimate D2E/DX2 ! ! A38 A(18,15,23) 108.6886 estimate D2E/DX2 ! ! A39 A(21,15,22) 108.313 estimate D2E/DX2 ! ! A40 A(21,15,23) 108.2904 estimate D2E/DX2 ! ! A41 A(22,15,23) 106.5204 estimate D2E/DX2 ! ! A42 A(6,16,17) 107.8118 estimate D2E/DX2 ! ! A43 A(6,16,23) 102.171 estimate D2E/DX2 ! ! A44 A(17,16,19) 134.274 estimate D2E/DX2 ! ! A45 A(17,16,23) 109.6786 estimate D2E/DX2 ! ! A46 A(19,16,23) 111.3973 estimate D2E/DX2 ! ! A47 A(3,17,16) 107.837 estimate D2E/DX2 ! ! A48 A(3,17,20) 82.3872 estimate D2E/DX2 ! ! A49 A(3,17,22) 102.1699 estimate D2E/DX2 ! ! A50 A(16,17,20) 134.2517 estimate D2E/DX2 ! ! A51 A(16,17,22) 109.6567 estimate D2E/DX2 ! ! A52 A(20,17,22) 111.3747 estimate D2E/DX2 ! ! A53 A(13,18,14) 60.8316 estimate D2E/DX2 ! ! A54 A(13,18,15) 101.9903 estimate D2E/DX2 ! ! A55 A(14,18,15) 102.0231 estimate D2E/DX2 ! ! A56 A(15,22,17) 107.0676 estimate D2E/DX2 ! ! A57 A(15,23,16) 107.062 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.0149 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -169.3597 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 169.3419 estimate D2E/DX2 ! ! D4 D(7,1,2,8) -0.0029 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -31.6754 estimate D2E/DX2 ! ! D6 D(2,1,6,12) 168.5912 estimate D2E/DX2 ! ! D7 D(2,1,6,16) 66.9298 estimate D2E/DX2 ! ! D8 D(2,1,6,19) 93.3368 estimate D2E/DX2 ! ! D9 D(7,1,6,5) 159.2927 estimate D2E/DX2 ! ! D10 D(7,1,6,12) -0.4407 estimate D2E/DX2 ! ! D11 D(7,1,6,16) -102.1021 estimate D2E/DX2 ! ! D12 D(7,1,6,19) -75.6951 estimate D2E/DX2 ! ! D13 D(1,2,3,4) 31.7493 estimate D2E/DX2 ! ! D14 D(1,2,3,9) -168.6402 estimate D2E/DX2 ! ! D15 D(1,2,3,17) -67.007 estimate D2E/DX2 ! ! D16 D(8,2,3,4) -159.2312 estimate D2E/DX2 ! ! D17 D(8,2,3,9) 0.3793 estimate D2E/DX2 ! ! D18 D(8,2,3,17) 102.0125 estimate D2E/DX2 ! ! D19 D(2,3,4,5) -30.3355 estimate D2E/DX2 ! ! D20 D(2,3,4,10) 90.7274 estimate D2E/DX2 ! ! D21 D(2,3,4,14) -154.6386 estimate D2E/DX2 ! ! D22 D(9,3,4,5) 168.7791 estimate D2E/DX2 ! ! D23 D(9,3,4,10) -70.158 estimate D2E/DX2 ! ! D24 D(9,3,4,14) 44.4761 estimate D2E/DX2 ! ! D25 D(17,3,4,5) 68.1457 estimate D2E/DX2 ! ! D26 D(17,3,4,10) -170.7915 estimate D2E/DX2 ! ! D27 D(17,3,4,14) -56.1574 estimate D2E/DX2 ! ! D28 D(2,3,17,16) 58.3891 estimate D2E/DX2 ! ! D29 D(2,3,17,20) -75.7625 estimate D2E/DX2 ! ! D30 D(2,3,17,22) 173.913 estimate D2E/DX2 ! ! D31 D(4,3,17,16) -63.6542 estimate D2E/DX2 ! ! D32 D(4,3,17,20) 162.1942 estimate D2E/DX2 ! ! D33 D(4,3,17,22) 51.8697 estimate D2E/DX2 ! ! D34 D(9,3,17,16) -179.2535 estimate D2E/DX2 ! ! D35 D(9,3,17,20) 46.5949 estimate D2E/DX2 ! ! D36 D(9,3,17,22) -63.7296 estimate D2E/DX2 ! ! D37 D(3,4,5,6) 0.1051 estimate D2E/DX2 ! ! D38 D(3,4,5,11) 120.0866 estimate D2E/DX2 ! ! D39 D(3,4,5,13) -123.9012 estimate D2E/DX2 ! ! D40 D(10,4,5,6) -119.8385 estimate D2E/DX2 ! ! D41 D(10,4,5,11) 0.143 estimate D2E/DX2 ! ! D42 D(10,4,5,13) 116.1551 estimate D2E/DX2 ! ! D43 D(14,4,5,6) 124.1278 estimate D2E/DX2 ! ! D44 D(14,4,5,11) -115.8907 estimate D2E/DX2 ! ! D45 D(14,4,5,13) 0.1215 estimate D2E/DX2 ! ! D46 D(3,4,14,18) 101.2171 estimate D2E/DX2 ! ! D47 D(5,4,14,18) -24.5858 estimate D2E/DX2 ! ! D48 D(10,4,14,18) -142.9758 estimate D2E/DX2 ! ! D49 D(4,5,6,1) 30.1611 estimate D2E/DX2 ! ! D50 D(4,5,6,12) -168.8434 estimate D2E/DX2 ! ! D51 D(4,5,6,16) -68.191 estimate D2E/DX2 ! ! D52 D(4,5,6,19) -77.59 estimate D2E/DX2 ! ! D53 D(11,5,6,1) -90.928 estimate D2E/DX2 ! ! D54 D(11,5,6,12) 70.0675 estimate D2E/DX2 ! ! D55 D(11,5,6,16) 170.7199 estimate D2E/DX2 ! ! D56 D(11,5,6,19) 161.3209 estimate D2E/DX2 ! ! D57 D(13,5,6,1) 154.4536 estimate D2E/DX2 ! ! D58 D(13,5,6,12) -44.5509 estimate D2E/DX2 ! ! D59 D(13,5,6,16) 56.1015 estimate D2E/DX2 ! ! D60 D(13,5,6,19) 46.7025 estimate D2E/DX2 ! ! D61 D(4,5,13,18) 24.4092 estimate D2E/DX2 ! ! D62 D(6,5,13,18) -101.3836 estimate D2E/DX2 ! ! D63 D(11,5,13,18) 142.795 estimate D2E/DX2 ! ! D64 D(1,6,16,17) -58.3658 estimate D2E/DX2 ! ! D65 D(1,6,16,23) -173.9048 estimate D2E/DX2 ! ! D66 D(5,6,16,17) 63.689 estimate D2E/DX2 ! ! D67 D(5,6,16,23) -51.85 estimate D2E/DX2 ! ! D68 D(12,6,16,17) 179.2914 estimate D2E/DX2 ! ! D69 D(12,6,16,23) 63.7524 estimate D2E/DX2 ! ! D70 D(5,13,18,14) -26.7153 estimate D2E/DX2 ! ! D71 D(5,13,18,15) 70.485 estimate D2E/DX2 ! ! D72 D(4,14,18,13) 26.7918 estimate D2E/DX2 ! ! D73 D(4,14,18,15) -70.3529 estimate D2E/DX2 ! ! D74 D(21,15,18,13) 148.8073 estimate D2E/DX2 ! ! D75 D(21,15,18,14) -148.8506 estimate D2E/DX2 ! ! D76 D(22,15,18,13) -88.9516 estimate D2E/DX2 ! ! D77 D(22,15,18,14) -26.6096 estimate D2E/DX2 ! ! D78 D(23,15,18,13) 26.6059 estimate D2E/DX2 ! ! D79 D(23,15,18,14) 88.948 estimate D2E/DX2 ! ! D80 D(18,15,22,17) 115.77 estimate D2E/DX2 ! ! D81 D(21,15,22,17) -117.4764 estimate D2E/DX2 ! ! D82 D(23,15,22,17) -1.1825 estimate D2E/DX2 ! ! D83 D(18,15,23,16) -115.7842 estimate D2E/DX2 ! ! D84 D(21,15,23,16) 117.4856 estimate D2E/DX2 ! ! D85 D(22,15,23,16) 1.1766 estimate D2E/DX2 ! ! D86 D(6,16,17,3) -0.0092 estimate D2E/DX2 ! ! D87 D(6,16,17,20) 96.8362 estimate D2E/DX2 ! ! D88 D(6,16,17,22) -110.5025 estimate D2E/DX2 ! ! D89 D(19,16,17,3) -96.666 estimate D2E/DX2 ! ! D90 D(19,16,17,20) 0.1793 estimate D2E/DX2 ! ! D91 D(19,16,17,22) 152.8406 estimate D2E/DX2 ! ! D92 D(23,16,17,3) 110.4833 estimate D2E/DX2 ! ! D93 D(23,16,17,20) -152.6713 estimate D2E/DX2 ! ! D94 D(23,16,17,22) -0.01 estimate D2E/DX2 ! ! D95 D(6,16,23,15) 113.4302 estimate D2E/DX2 ! ! D96 D(17,16,23,15) -0.7412 estimate D2E/DX2 ! ! D97 D(19,16,23,15) -160.1982 estimate D2E/DX2 ! ! D98 D(3,17,22,15) -113.4334 estimate D2E/DX2 ! ! D99 D(16,17,22,15) 0.7573 estimate D2E/DX2 ! ! D100 D(20,17,22,15) 160.0711 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 -2.024894 0.712604 -0.700486 2 6 0 -2.023292 -0.716702 -0.698836 3 6 0 -1.130136 -1.363395 0.115034 4 6 0 -0.694191 -0.767963 1.428246 5 6 0 -0.694807 0.772282 1.425969 6 6 0 -1.133591 1.363391 0.111948 7 1 0 -2.597027 1.236840 -1.459439 8 1 0 -2.594235 -1.244040 -1.456483 9 1 0 -0.956850 -2.436202 0.024604 10 1 0 -1.390586 -1.137754 2.210744 11 1 0 -1.389489 1.143938 2.209043 12 1 0 -0.962436 2.436269 0.018223 13 1 0 0.305135 1.162765 1.703473 14 1 0 0.305355 -1.156795 1.708988 15 6 0 2.379861 0.001315 0.346497 16 6 0 0.642240 0.688016 -1.003287 17 6 0 0.642525 -0.690991 -1.001007 18 1 0 2.262445 0.003221 1.437552 19 1 0 0.311729 1.434955 -1.697129 20 1 0 0.314350 -1.440098 -1.693704 21 1 0 3.413151 0.001347 -0.025339 22 8 0 1.700265 -1.164618 -0.193332 23 8 0 1.699257 1.165146 -0.197293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429308 0.000000 3 C 2.403213 1.370519 0.000000 4 C 2.914506 2.508707 1.506357 0.000000 5 C 2.508885 2.914917 2.543458 1.540247 0.000000 6 C 1.370399 2.403273 2.726789 2.543301 1.506185 7 H 1.085436 2.173480 3.375197 3.997342 3.487096 8 H 2.173508 1.085399 2.151162 3.486901 3.997738 9 H 3.403153 2.148801 1.090468 2.195955 3.510963 10 H 3.507339 3.007201 2.123853 1.110862 2.179040 11 H 3.009177 3.509907 3.277020 2.179094 1.110818 12 H 2.148577 3.403060 3.804595 3.511015 2.195957 13 H 3.377972 3.837324 3.311288 2.191373 1.108769 14 H 3.838004 3.378446 2.154997 1.108647 2.191292 15 C 4.583009 4.582142 3.773074 3.348397 3.348617 16 C 2.684381 3.028363 2.932617 3.133412 2.774181 17 C 3.029112 2.683011 2.200000 2.773806 3.133663 18 H 4.843110 4.842518 3.889255 3.055570 3.055640 19 H 2.641003 3.328444 3.632309 3.953820 3.347535 20 H 3.330566 2.641521 2.316021 3.348953 3.955424 21 H 5.525762 5.524862 4.745912 4.424365 4.424472 22 O 4.202139 3.784314 2.854080 2.918950 3.479956 23 O 3.785142 4.201221 3.807431 3.479638 2.919052 6 7 8 9 10 6 C 0.000000 7 H 2.151027 0.000000 8 H 3.375226 2.480883 0.000000 9 H 3.804704 4.287634 2.509163 0.000000 10 H 3.275166 4.534804 3.861169 2.579400 0.000000 11 H 2.124018 3.863230 4.537613 4.216202 2.281693 12 H 1.090480 2.508785 4.287447 4.872479 4.214748 13 H 2.154793 4.293256 4.917762 4.166986 2.902616 14 H 3.312467 4.918561 4.293652 2.463168 1.768711 15 C 3.775528 5.436667 5.435373 4.144724 4.357656 16 C 2.203057 3.316947 3.796446 3.657101 4.218508 17 C 2.934918 3.797551 3.315107 2.579852 3.827334 18 H 3.891061 5.790410 5.789512 4.279143 3.904393 19 H 2.316642 2.925168 3.959741 4.422614 4.978773 20 H 3.635445 3.961943 2.924822 2.358125 4.271175 21 H 4.748355 6.301216 6.299829 5.004103 5.419733 22 O 3.809825 5.082986 4.477118 2.953756 3.915822 23 O 2.856564 4.478416 5.081713 4.480384 4.544130 11 12 13 14 15 11 H 0.000000 12 H 2.579183 0.000000 13 H 1.768532 2.463456 0.000000 14 H 2.901021 4.168464 2.319566 0.000000 15 C 4.356910 4.148219 2.737671 2.738827 0.000000 16 C 3.828166 2.583575 2.768678 3.297462 2.304951 17 C 4.219060 3.659848 3.296128 2.770330 2.305079 18 H 3.902955 4.281832 2.290485 2.291182 1.097357 19 H 4.270482 2.359779 3.411484 4.280052 3.241744 20 H 4.981139 4.425731 4.279695 3.414477 3.241361 21 H 5.418794 5.007645 3.741316 3.742669 1.098157 22 O 4.543943 4.483428 3.310736 2.358953 1.453502 23 O 3.915515 2.957501 2.357222 3.311839 1.453765 16 17 18 19 20 16 C 0.000000 17 C 1.379009 0.000000 18 H 3.008605 3.008761 0.000000 19 H 1.071716 2.261341 3.959973 0.000000 20 H 2.261206 1.071768 3.960178 2.875056 0.000000 21 H 3.017588 3.017885 1.861230 3.803805 3.803126 22 O 2.282037 1.412612 2.083190 3.308658 2.061010 23 O 1.412290 2.282078 2.083260 2.060956 3.308248 21 22 23 21 H 0.000000 22 O 2.078864 0.000000 23 O 2.078804 2.329768 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 2.024894 -0.712604 -0.700486 2 6 0 2.023292 0.716702 -0.698836 3 6 0 1.130136 1.363395 0.115034 4 6 0 0.694191 0.767963 1.428246 5 6 0 0.694807 -0.772282 1.425969 6 6 0 1.133591 -1.363391 0.111948 7 1 0 2.597027 -1.236840 -1.459439 8 1 0 2.594235 1.244040 -1.456483 9 1 0 0.956850 2.436202 0.024604 10 1 0 1.390586 1.137754 2.210744 11 1 0 1.389489 -1.143938 2.209043 12 1 0 0.962436 -2.436269 0.018223 13 1 0 -0.305135 -1.162765 1.703473 14 1 0 -0.305355 1.156795 1.708988 15 6 0 -2.379861 -0.001315 0.346497 16 6 0 -0.642240 -0.688016 -1.003287 17 6 0 -0.642525 0.690991 -1.001007 18 1 0 -2.262445 -0.003221 1.437552 19 1 0 -0.311729 -1.434955 -1.697129 20 1 0 -0.314350 1.440098 -1.693704 21 1 0 -3.413151 -0.001347 -0.025339 22 8 0 -1.700265 1.164618 -0.193332 23 8 0 -1.699257 -1.165146 -0.197293 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9004833 1.0914835 1.0146664 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 3.826495620192 -1.346625889630 -1.323725811288 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 3.826495620192 -1.346625889630 -1.323725811288 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 3.826495620192 -1.346625889630 -1.323725811288 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 3.826495620192 -1.346625889630 -1.323725811288 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 3.823466974556 1.354370424645 -1.320608708032 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 3.823466974556 1.354370424645 -1.320608708032 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 3.823466974556 1.354370424645 -1.320608708032 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 3.823466974556 1.354370424645 -1.320608708032 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 2.135647893137 2.576442802953 0.217382302897 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 C3 Shell 10 SP 3 bf 32 - 35 2.135647893137 2.576442802953 0.217382302897 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 C3 Shell 11 SP 1 bf 36 - 39 2.135647893137 2.576442802953 0.217382302897 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 2.135647893137 2.576442802953 0.217382302897 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 1.311830686307 1.451240318022 2.698993261727 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 C4 Shell 14 SP 3 bf 47 - 50 1.311830686307 1.451240318022 2.698993261727 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 C4 Shell 15 SP 1 bf 51 - 54 1.311830686307 1.451240318022 2.698993261727 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 1.311830686307 1.451240318022 2.698993261727 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 1.312995759656 -1.459401778798 2.694691394672 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 C5 Shell 18 SP 3 bf 62 - 65 1.312995759656 -1.459401778798 2.694691394672 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 C5 Shell 19 SP 1 bf 66 - 69 1.312995759656 -1.459401778798 2.694691394672 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 1.312995759656 -1.459401778798 2.694691394672 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 2.142176897804 -2.576435052964 0.211551137174 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 C6 Shell 22 SP 3 bf 77 - 80 2.142176897804 -2.576435052964 0.211551137174 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 C6 Shell 23 SP 1 bf 81 - 84 2.142176897804 -2.576435052964 0.211551137174 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 2.142176897804 -2.576435052964 0.211551137174 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 4.907669791721 -2.337288830876 -2.757940829774 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 4.907669791721 -2.337288830876 -2.757940829774 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 4.902394110196 2.350894843190 -2.752353892256 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 4.902394110196 2.350894843190 -2.752353892256 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 1.808183808574 4.603754396415 0.046495275769 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 1.808183808574 4.603754396415 0.046495275769 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 2.627826781061 2.150042522871 4.177701541861 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 2.627826781061 2.150042522871 4.177701541861 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 2.625754092378 -2.161730306650 4.174486683071 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 2.625754092378 -2.161730306650 4.174486683071 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 1.818740784081 -4.603881894237 0.034436290808 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 1.818740784081 -4.603881894237 0.034436290808 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 -0.576620731194 -2.197307689771 3.219097747582 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 -0.576620731194 -2.197307689771 3.219097747582 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 -0.577038040162 2.186024948800 3.229520116328 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 -0.577038040162 2.186024948800 3.229520116328 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 -4.497285447133 -0.002484404124 0.654784493019 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 42 SP 3 bf 108 - 111 -4.497285447133 -0.002484404124 0.654784493019 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 43 SP 1 bf 112 - 115 -4.497285447133 -0.002484404124 0.654784493019 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 -4.497285447133 -0.002484404124 0.654784493019 0.8000000000D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 -1.213658541229 -1.300161172052 -1.895937208689 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 C16 Shell 46 SP 3 bf 123 - 126 -1.213658541229 -1.300161172052 -1.895937208689 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 C16 Shell 47 SP 1 bf 127 - 130 -1.213658541229 -1.300161172052 -1.895937208689 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 -1.213658541229 -1.300161172052 -1.895937208689 0.8000000000D+00 0.1000000000D+01 Atom C17 Shell 49 S 6 bf 137 - 137 -1.214196055374 1.305784412177 -1.891629029949 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 C17 Shell 50 SP 3 bf 138 - 141 -1.214196055374 1.305784412177 -1.891629029949 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 C17 Shell 51 SP 1 bf 142 - 145 -1.214196055374 1.305784412177 -1.891629029949 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 52 D 1 bf 146 - 151 -1.214196055374 1.305784412177 -1.891629029949 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 53 S 3 bf 152 - 152 -4.275401987123 -0.006086751219 2.716580489311 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 54 S 1 bf 153 - 153 -4.275401987123 -0.006086751219 2.716580489311 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 55 S 3 bf 154 - 154 -0.589081585226 -2.711672869492 -3.207109021717 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 56 S 1 bf 155 - 155 -0.589081585226 -2.711672869492 -3.207109021717 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 57 S 3 bf 156 - 156 -0.594035956744 2.721390201497 -3.200635972719 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 58 S 1 bf 157 - 157 -0.594035956744 2.721390201497 -3.200635972719 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 59 S 3 bf 158 - 158 -6.449920052756 -0.002545971734 -0.047883165308 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 60 S 1 bf 159 - 159 -6.449920052756 -0.002545971734 -0.047883165308 0.1612777588D+00 0.1000000000D+01 Atom O22 Shell 61 S 6 bf 160 - 160 -3.213034427305 2.200809787669 -0.365345401536 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 O22 Shell 62 SP 3 bf 161 - 164 -3.213034427305 2.200809787669 -0.365345401536 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 O22 Shell 63 SP 1 bf 165 - 168 -3.213034427305 2.200809787669 -0.365345401536 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O22 Shell 64 D 1 bf 169 - 174 -3.213034427305 2.200809787669 -0.365345401536 0.8000000000D+00 0.1000000000D+01 Atom O23 Shell 65 S 6 bf 175 - 175 -3.211129790483 -2.201806107690 -0.372830379981 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 O23 Shell 66 SP 3 bf 176 - 179 -3.211129790483 -2.201806107690 -0.372830379981 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 O23 Shell 67 SP 1 bf 180 - 183 -3.211129790483 -2.201806107690 -0.372830379981 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O23 Shell 68 D 1 bf 184 - 189 -3.211129790483 -2.201806107690 -0.372830379981 0.8000000000D+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 659.8242468338 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= 8.14D-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=164757679. 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) = -500.474868867 A.U. after 15 cycles NFock= 15 Conv=0.71D-08 -V/T= 2.0092 ********************************************************************** 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 -- -19.17110 -19.17103 -10.29389 -10.23731 -10.23668 Alpha occ. eigenvalues -- -10.18635 -10.18628 -10.18057 -10.18037 -10.16678 Alpha occ. eigenvalues -- -10.16635 -1.08859 -0.99928 -0.83495 -0.76154 Alpha occ. eigenvalues -- -0.73497 -0.73368 -0.64274 -0.61267 -0.60200 Alpha occ. eigenvalues -- -0.58616 -0.52895 -0.51173 -0.49452 -0.47015 Alpha occ. eigenvalues -- -0.44288 -0.44264 -0.43561 -0.40961 -0.40304 Alpha occ. eigenvalues -- -0.38866 -0.38306 -0.37193 -0.35620 -0.34765 Alpha occ. eigenvalues -- -0.32539 -0.31697 -0.31406 -0.28124 -0.20035 Alpha occ. eigenvalues -- -0.18203 Alpha virt. eigenvalues -- -0.00418 0.02128 0.08006 0.10662 0.11290 Alpha virt. eigenvalues -- 0.12151 0.12389 0.13111 0.14039 0.14686 Alpha virt. eigenvalues -- 0.16375 0.16738 0.17507 0.19220 0.19280 Alpha virt. eigenvalues -- 0.20302 0.22771 0.23598 0.24628 0.25211 Alpha virt. eigenvalues -- 0.30299 0.32516 0.33152 0.36830 0.43970 Alpha virt. eigenvalues -- 0.46850 0.48848 0.49054 0.51198 0.52824 Alpha virt. eigenvalues -- 0.54284 0.54516 0.55329 0.55911 0.57786 Alpha virt. eigenvalues -- 0.60388 0.61855 0.64948 0.65005 0.67537 Alpha virt. eigenvalues -- 0.69414 0.71321 0.71910 0.75136 0.76493 Alpha virt. eigenvalues -- 0.77650 0.80159 0.80634 0.81575 0.83434 Alpha virt. eigenvalues -- 0.84971 0.85514 0.85852 0.88144 0.88429 Alpha virt. eigenvalues -- 0.89176 0.89327 0.89776 0.91230 0.92782 Alpha virt. eigenvalues -- 0.94464 0.95365 0.99840 1.02573 1.02716 Alpha virt. eigenvalues -- 1.04109 1.09109 1.10108 1.13216 1.17840 Alpha virt. eigenvalues -- 1.17983 1.22183 1.24022 1.27668 1.29831 Alpha virt. eigenvalues -- 1.37858 1.38543 1.41934 1.42312 1.44434 Alpha virt. eigenvalues -- 1.48202 1.48685 1.52194 1.53003 1.60419 Alpha virt. eigenvalues -- 1.65004 1.67267 1.70508 1.73283 1.77890 Alpha virt. eigenvalues -- 1.78371 1.78981 1.86483 1.86722 1.89917 Alpha virt. eigenvalues -- 1.91693 1.92945 1.96371 1.98245 1.98712 Alpha virt. eigenvalues -- 2.00755 2.02946 2.03820 2.04216 2.10904 Alpha virt. eigenvalues -- 2.13163 2.14803 2.17250 2.20664 2.24011 Alpha virt. eigenvalues -- 2.25414 2.26604 2.29674 2.31281 2.33083 Alpha virt. eigenvalues -- 2.37967 2.41040 2.42032 2.44147 2.46691 Alpha virt. eigenvalues -- 2.47451 2.52748 2.54601 2.60063 2.64882 Alpha virt. eigenvalues -- 2.66815 2.69109 2.70018 2.70913 2.73404 Alpha virt. eigenvalues -- 2.76088 2.84504 2.85826 2.87586 2.95445 Alpha virt. eigenvalues -- 3.12790 3.16024 4.01836 4.14531 4.15169 Alpha virt. eigenvalues -- 4.24410 4.27581 4.37367 4.41488 4.46307 Alpha virt. eigenvalues -- 4.49975 4.67533 4.91861 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17110 -19.17103 -10.29389 -10.23731 -10.23668 1 1 C 1S 0.00002 -0.00001 -0.00002 -0.00009 -0.00005 2 2S 0.00012 -0.00003 -0.00008 -0.00016 -0.00011 3 2PX 0.00001 0.00001 0.00001 0.00006 0.00004 4 2PY 0.00001 0.00001 -0.00005 -0.00003 0.00000 5 2PZ -0.00003 -0.00001 0.00001 0.00002 -0.00002 6 3S -0.00140 0.00044 0.00032 0.00048 -0.00126 7 3PX 0.00055 -0.00022 -0.00029 -0.00006 0.00068 8 3PY -0.00006 0.00023 0.00024 -0.00009 -0.00032 9 3PZ -0.00036 0.00019 0.00022 -0.00006 -0.00080 10 4XX 0.00000 -0.00001 -0.00001 -0.00003 0.00001 11 4YY 0.00001 0.00000 -0.00003 -0.00007 -0.00006 12 4ZZ 0.00003 -0.00001 -0.00003 -0.00010 -0.00005 13 4XY -0.00001 0.00000 -0.00001 0.00001 0.00001 14 4XZ 0.00003 0.00000 -0.00002 0.00002 0.00001 15 4YZ 0.00001 0.00000 0.00000 -0.00006 -0.00007 16 2 C 1S -0.00001 0.00002 -0.00002 -0.00010 0.00004 17 2S -0.00004 0.00012 -0.00008 -0.00017 0.00010 18 2PX 0.00001 0.00001 0.00001 0.00006 -0.00003 19 2PY -0.00001 -0.00001 0.00005 0.00003 0.00001 20 2PZ -0.00001 -0.00003 0.00001 0.00002 0.00002 21 3S 0.00051 -0.00138 0.00032 0.00038 0.00128 22 3PX -0.00025 0.00054 -0.00030 -0.00001 -0.00068 23 3PY -0.00024 0.00005 -0.00024 0.00011 -0.00032 24 3PZ 0.00021 -0.00035 0.00022 -0.00012 0.00079 25 4XX -0.00001 0.00000 -0.00001 -0.00003 -0.00001 26 4YY 0.00000 0.00001 -0.00003 -0.00007 0.00006 27 4ZZ -0.00001 0.00003 -0.00003 -0.00011 0.00004 28 4XY 0.00000 0.00001 0.00001 -0.00001 0.00001 29 4XZ 0.00000 0.00003 -0.00002 0.00002 -0.00001 30 4YZ 0.00001 -0.00001 0.00000 0.00007 -0.00007 31 3 C 1S 0.00001 -0.00002 0.00005 -0.00010 0.00024 32 2S 0.00004 -0.00016 0.00016 -0.00049 0.00102 33 2PX -0.00001 -0.00005 -0.00004 0.00005 -0.00001 34 2PY 0.00001 0.00001 -0.00006 0.00008 -0.00013 35 2PZ 0.00000 0.00001 0.00001 -0.00006 0.00015 36 3S -0.00055 0.00142 -0.00108 0.00191 -0.00473 37 3PX 0.00008 0.00022 0.00022 -0.00096 0.00089 38 3PY 0.00027 -0.00064 0.00080 -0.00047 0.00168 39 3PZ -0.00014 -0.00030 -0.00033 -0.00007 0.00010 40 4XX -0.00001 0.00004 0.00005 -0.00003 0.00010 41 4YY 0.00000 -0.00001 0.00004 -0.00020 0.00028 42 4ZZ 0.00001 0.00000 0.00006 -0.00012 0.00021 43 4XY 0.00000 -0.00002 -0.00003 0.00008 -0.00013 44 4XZ 0.00001 -0.00002 0.00004 0.00011 -0.00014 45 4YZ 0.00001 0.00001 0.00002 0.00004 -0.00007 46 4 C 1S -0.00002 0.00001 -0.00003 -0.00013 0.00016 47 2S -0.00008 0.00003 -0.00008 -0.00019 0.00037 48 2PX 0.00003 -0.00004 0.00008 0.00015 -0.00014 49 2PY 0.00001 -0.00001 0.00007 0.00006 0.00003 50 2PZ 0.00001 -0.00006 0.00002 0.00023 -0.00029 51 3S 0.00073 -0.00025 0.00064 -0.00008 -0.00052 52 3PX -0.00009 -0.00008 -0.00006 -0.00074 0.00166 53 3PY -0.00020 0.00035 -0.00004 -0.00025 0.00100 54 3PZ -0.00036 0.00055 -0.00053 -0.00037 0.00058 55 4XX -0.00003 0.00004 -0.00005 -0.00009 0.00012 56 4YY -0.00001 0.00001 -0.00004 -0.00012 0.00012 57 4ZZ -0.00002 0.00000 -0.00001 -0.00012 0.00017 58 4XY 0.00001 0.00000 -0.00002 -0.00001 -0.00006 59 4XZ -0.00001 0.00003 -0.00003 0.00001 0.00000 60 4YZ 0.00001 0.00000 -0.00002 -0.00004 -0.00005 61 5 C 1S 0.00001 -0.00002 -0.00003 -0.00011 -0.00017 62 2S 0.00003 -0.00008 -0.00007 -0.00016 -0.00039 63 2PX -0.00004 0.00003 0.00008 0.00013 0.00015 64 2PY 0.00001 -0.00001 -0.00007 -0.00006 0.00002 65 2PZ -0.00006 0.00001 0.00002 0.00021 0.00030 66 3S -0.00029 0.00071 0.00062 -0.00010 0.00051 67 3PX -0.00008 -0.00009 -0.00006 -0.00061 -0.00172 68 3PY -0.00037 0.00018 0.00004 0.00018 0.00101 69 3PZ 0.00057 -0.00033 -0.00052 -0.00033 -0.00061 70 4XX 0.00004 -0.00002 -0.00005 -0.00008 -0.00012 71 4YY 0.00002 -0.00001 -0.00004 -0.00011 -0.00013 72 4ZZ 0.00000 -0.00002 -0.00001 -0.00011 -0.00018 73 4XY 0.00000 -0.00001 0.00002 0.00002 -0.00006 74 4XZ 0.00003 -0.00001 -0.00003 0.00001 0.00000 75 4YZ 0.00000 -0.00001 0.00002 0.00005 -0.00004 76 6 C 1S -0.00002 0.00000 0.00005 -0.00008 -0.00024 77 2S -0.00017 0.00003 0.00016 -0.00041 -0.00105 78 2PX -0.00005 -0.00001 -0.00004 0.00005 0.00002 79 2PY -0.00001 -0.00001 0.00006 -0.00007 -0.00014 80 2PZ 0.00001 0.00001 0.00001 -0.00004 -0.00015 81 3S 0.00144 -0.00048 -0.00107 0.00152 0.00485 82 3PX 0.00021 0.00009 0.00022 -0.00088 -0.00096 83 3PY 0.00066 -0.00023 -0.00079 0.00033 0.00171 84 3PZ -0.00029 -0.00016 -0.00033 -0.00006 -0.00010 85 4XX 0.00004 0.00000 0.00005 -0.00003 -0.00010 86 4YY -0.00001 -0.00001 0.00004 -0.00018 -0.00029 87 4ZZ 0.00000 0.00001 0.00006 -0.00011 -0.00022 88 4XY 0.00002 0.00000 0.00003 -0.00007 -0.00013 89 4XZ -0.00002 0.00001 0.00004 0.00010 0.00014 90 4YZ -0.00001 -0.00001 -0.00002 -0.00003 -0.00007 91 7 H 1S 0.00002 0.00002 0.00003 0.00002 -0.00003 92 2S -0.00009 0.00009 0.00013 -0.00019 -0.00037 93 8 H 1S 0.00002 0.00002 0.00003 0.00002 0.00003 94 2S 0.00009 -0.00009 0.00013 -0.00022 0.00035 95 9 H 1S 0.00000 0.00002 -0.00001 -0.00008 0.00009 96 2S -0.00005 0.00013 -0.00028 -0.00009 -0.00001 97 10 H 1S 0.00000 -0.00004 0.00002 0.00006 -0.00013 98 2S 0.00010 -0.00017 0.00017 0.00059 -0.00089 99 11 H 1S -0.00005 0.00000 0.00002 0.00005 0.00013 100 2S -0.00017 0.00009 0.00017 0.00052 0.00093 101 12 H 1S 0.00002 0.00000 -0.00001 -0.00007 -0.00010 102 2S 0.00013 -0.00005 -0.00028 -0.00010 0.00000 103 13 H 1S 0.00010 -0.00005 -0.00007 -0.00004 -0.00018 104 2S -0.00053 -0.00001 0.00013 -0.00040 -0.00047 105 14 H 1S -0.00005 0.00010 -0.00008 -0.00005 0.00018 106 2S 0.00002 -0.00053 0.00012 -0.00043 0.00044 107 15 C 1S 0.00002 0.00002 0.99307 0.00001 0.00000 108 2S 0.00018 0.00019 0.04854 -0.00058 -0.00002 109 2PX 0.00012 0.00013 0.00078 0.00007 0.00000 110 2PY -0.00028 0.00027 0.00000 0.00000 0.00013 111 2PZ -0.00012 -0.00012 -0.00051 -0.00004 0.00000 112 3S -0.00189 -0.00200 -0.01403 0.00247 0.00009 113 3PX -0.00034 -0.00036 -0.00087 0.00111 0.00004 114 3PY 0.00075 -0.00071 0.00000 0.00000 0.00011 115 3PZ 0.00031 0.00032 0.00030 -0.00092 -0.00004 116 4XX 0.00010 0.00010 -0.00870 0.00009 0.00000 117 4YY 0.00030 0.00032 -0.00878 -0.00001 0.00000 118 4ZZ 0.00008 0.00008 -0.00871 -0.00004 0.00000 119 4XY -0.00013 0.00013 0.00000 0.00000 0.00000 120 4XZ -0.00008 -0.00008 0.00003 -0.00022 -0.00001 121 4YZ 0.00012 -0.00012 0.00000 0.00000 0.00002 122 16 C 1S 0.00001 0.00000 -0.00012 0.67482 0.72863 123 2S 0.00025 0.00009 -0.00041 0.03333 0.03728 124 2PX -0.00025 0.00004 -0.00001 -0.00030 -0.00028 125 2PY -0.00015 -0.00003 -0.00014 -0.00022 0.00017 126 2PZ 0.00019 -0.00001 0.00001 0.00060 0.00078 127 3S -0.00213 0.00003 0.00089 -0.00682 -0.02227 128 3PX 0.00097 -0.00036 -0.00068 -0.00013 0.00067 129 3PY 0.00078 0.00002 0.00054 0.00086 -0.00594 130 3PZ -0.00086 0.00034 0.00073 -0.00096 -0.00434 131 4XX 0.00014 -0.00003 0.00006 -0.00616 -0.00634 132 4YY 0.00010 -0.00010 -0.00003 -0.00616 -0.00599 133 4ZZ 0.00007 -0.00003 -0.00004 -0.00615 -0.00627 134 4XY 0.00009 0.00002 -0.00004 0.00007 -0.00008 135 4XZ -0.00009 0.00002 -0.00016 -0.00015 -0.00013 136 4YZ -0.00008 -0.00003 0.00000 0.00010 0.00002 137 17 C 1S 0.00000 0.00001 -0.00012 0.72825 -0.67523 138 2S 0.00008 0.00026 -0.00041 0.03607 -0.03464 139 2PX 0.00005 -0.00025 -0.00001 -0.00032 0.00026 140 2PY 0.00002 0.00015 0.00014 0.00020 0.00019 141 2PZ -0.00002 0.00019 0.00001 0.00066 -0.00073 142 3S 0.00014 -0.00213 0.00090 -0.00853 0.02170 143 3PX -0.00041 0.00095 -0.00068 -0.00008 -0.00067 144 3PY 0.00002 -0.00077 -0.00054 -0.00040 -0.00600 145 3PZ 0.00039 -0.00084 0.00073 -0.00130 0.00424 146 4XX -0.00003 0.00014 0.00006 -0.00663 0.00585 147 4YY -0.00011 0.00010 -0.00003 -0.00659 0.00551 148 4ZZ -0.00003 0.00007 -0.00004 -0.00660 0.00579 149 4XY -0.00002 -0.00009 0.00004 -0.00006 -0.00008 150 4XZ 0.00003 -0.00009 -0.00016 -0.00016 0.00012 151 4YZ 0.00003 0.00008 0.00000 -0.00011 0.00001 152 18 H 1S 0.00008 0.00008 -0.00009 -0.00009 0.00000 153 2S 0.00016 0.00017 0.00269 0.00004 0.00000 154 19 H 1S 0.00012 0.00006 0.00006 -0.00022 -0.00018 155 2S 0.00009 0.00010 0.00038 0.00140 0.00009 156 20 H 1S 0.00006 0.00012 0.00006 -0.00023 0.00017 157 2S 0.00010 0.00009 0.00037 0.00140 0.00002 158 21 H 1S 0.00012 0.00013 -0.00018 -0.00011 0.00000 159 2S 0.00008 0.00008 0.00248 -0.00001 0.00000 160 22 O 1S -0.02662 0.99236 -0.00008 -0.00005 0.00015 161 2S -0.00062 0.02570 -0.00007 -0.00003 0.00047 162 2PX -0.00001 0.00018 0.00008 -0.00008 0.00003 163 2PY 0.00003 -0.00086 0.00000 -0.00003 -0.00003 164 2PZ 0.00002 -0.00015 -0.00005 0.00005 -0.00002 165 3S -0.00054 0.01305 0.00165 0.00082 -0.00449 166 3PX -0.00011 0.00040 -0.00058 0.00052 -0.00083 167 3PY -0.00007 -0.00036 0.00013 0.00050 0.00058 168 3PZ 0.00001 -0.00014 0.00043 -0.00014 0.00016 169 4XX 0.00025 -0.00821 -0.00017 -0.00020 0.00035 170 4YY 0.00020 -0.00830 -0.00050 -0.00008 0.00042 171 4ZZ 0.00026 -0.00821 -0.00006 -0.00016 0.00040 172 4XY 0.00001 -0.00002 -0.00019 0.00006 -0.00013 173 4XZ 0.00002 0.00005 0.00018 0.00031 -0.00033 174 4YZ 0.00000 0.00001 0.00015 -0.00008 0.00012 175 23 O 1S 0.99236 0.02664 -0.00008 -0.00004 -0.00015 176 2S 0.02570 0.00076 -0.00007 0.00001 -0.00047 177 2PX 0.00018 0.00000 0.00008 -0.00008 -0.00004 178 2PY 0.00087 0.00001 0.00000 0.00003 -0.00003 179 2PZ -0.00015 0.00001 -0.00005 0.00005 0.00002 180 3S 0.01306 0.00016 0.00165 0.00046 0.00454 181 3PX 0.00040 -0.00009 -0.00058 0.00045 0.00086 182 3PY 0.00035 0.00009 -0.00013 -0.00054 0.00054 183 3PZ -0.00014 0.00001 0.00043 -0.00013 -0.00017 184 4XX -0.00821 -0.00019 -0.00017 -0.00017 -0.00037 185 4YY -0.00830 -0.00025 -0.00050 -0.00004 -0.00043 186 4ZZ -0.00821 -0.00018 -0.00006 -0.00012 -0.00041 187 4XY 0.00002 -0.00001 0.00019 -0.00005 -0.00013 188 4XZ 0.00004 0.00002 0.00018 0.00028 0.00036 189 4YZ -0.00001 0.00000 -0.00016 0.00008 0.00012 6 7 8 9 10 O O O O O Eigenvalues -- -10.18635 -10.18628 -10.18057 -10.18037 -10.16678 1 1 C 1S -0.00252 0.01648 -0.00061 -0.00052 0.74788 2 2S 0.00006 0.00018 -0.00020 -0.00018 0.03731 3 2PX 0.00009 0.00007 0.00004 0.00007 -0.00031 4 2PY -0.00008 0.00014 -0.00007 0.00003 -0.00013 5 2PZ 0.00000 -0.00022 -0.00009 -0.00007 0.00001 6 3S -0.00776 0.00981 0.00061 -0.00013 -0.00912 7 3PX 0.00302 -0.00376 -0.00031 -0.00030 0.00123 8 3PY -0.00112 0.00031 -0.00010 -0.00040 0.00041 9 3PZ -0.00334 0.00392 0.00029 0.00009 -0.00062 10 4XX 0.00004 -0.00028 -0.00007 -0.00004 -0.00710 11 4YY 0.00010 -0.00032 -0.00001 -0.00002 -0.00718 12 4ZZ 0.00004 -0.00033 -0.00003 -0.00002 -0.00701 13 4XY -0.00001 -0.00015 0.00007 0.00003 0.00002 14 4XZ 0.00000 0.00002 -0.00005 -0.00004 -0.00014 15 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0.00008 0.00014 -0.00016 155 2S -0.00072 0.00017 0.00055 0.00124 -0.00002 156 20 H 1S -0.00027 0.00002 0.00008 -0.00014 -0.00012 157 2S 0.00039 -0.00064 0.00061 -0.00121 0.00002 158 21 H 1S -0.00003 -0.00004 0.00000 0.00000 -0.00003 159 2S -0.00018 -0.00025 0.00022 0.00001 -0.00009 160 22 O 1S 0.00012 -0.00003 0.00004 0.00001 -0.00003 161 2S 0.00057 -0.00019 0.00021 0.00000 -0.00014 162 2PX 0.00005 -0.00002 -0.00002 0.00006 0.00000 163 2PY -0.00002 0.00000 -0.00001 -0.00005 0.00000 164 2PZ -0.00002 -0.00004 0.00001 0.00002 0.00003 165 3S -0.00367 0.00132 -0.00121 0.00072 0.00074 166 3PX -0.00151 0.00049 -0.00011 0.00027 0.00020 167 3PY 0.00047 -0.00032 0.00038 -0.00010 -0.00011 168 3PZ 0.00054 0.00006 -0.00014 -0.00025 -0.00028 169 4XX 0.00014 -0.00003 0.00014 0.00008 -0.00006 170 4YY 0.00032 -0.00011 0.00005 0.00005 -0.00008 171 4ZZ 0.00038 -0.00009 0.00013 0.00006 -0.00005 172 4XY 0.00008 -0.00003 0.00002 -0.00002 -0.00003 173 4XZ 0.00005 0.00000 0.00001 0.00001 -0.00005 174 4YZ 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4XZ 0.00386 174 4YZ 0.00625 175 23 O 1S 1.99238 176 2S 0.89943 177 2PX 0.93159 178 2PY 0.94930 179 2PZ 1.01531 180 3S 1.02451 181 3PX 0.52077 182 3PY 0.56586 183 3PZ 0.58495 184 4XX 0.00077 185 4YY -0.00161 186 4ZZ -0.00660 187 4XY 0.00765 188 4XZ 0.00385 189 4YZ 0.00627 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.922447 0.517123 -0.042465 -0.031009 -0.021683 0.550093 2 C 0.517123 4.923557 0.549608 -0.021634 -0.031023 -0.042559 3 C -0.042465 0.549608 5.024331 0.375845 -0.034072 -0.025262 4 C -0.031009 -0.021634 0.375845 5.062807 0.338547 -0.034128 5 C -0.021683 -0.031023 -0.034072 0.338547 5.062886 0.375941 6 C 0.550093 -0.042559 -0.025262 -0.034128 0.375941 5.023861 7 H 0.368768 -0.050539 0.006254 -0.000152 0.005648 -0.054273 8 H -0.050503 0.368791 -0.054289 0.005644 -0.000151 0.006253 9 H 0.006991 -0.042947 0.363381 -0.051310 0.005356 0.000187 10 H 0.001916 -0.005994 -0.038959 0.372939 -0.032654 0.002180 11 H -0.005960 0.001899 0.002202 -0.032674 0.372960 -0.038947 12 H -0.042960 0.006990 0.000185 0.005358 -0.051328 0.363387 13 H 0.003518 0.001075 0.001640 -0.030447 0.351653 -0.033255 14 H 0.001069 0.003531 -0.033225 0.351738 -0.030459 0.001658 15 C -0.000121 -0.000120 0.000024 -0.000257 -0.000270 0.000024 16 C -0.033737 -0.032070 -0.011799 -0.017398 -0.007363 0.115773 17 C -0.031902 -0.034135 0.116107 -0.007497 -0.017305 -0.011769 18 H -0.000060 -0.000061 0.000692 0.000856 0.000872 0.000688 19 H -0.007184 0.002152 0.001390 0.000338 0.000874 -0.026294 20 H 0.002130 -0.007212 -0.026494 0.000901 0.000333 0.001395 21 H 0.000012 0.000012 -0.000100 0.000077 0.000076 -0.000100 22 O 0.000910 0.001009 -0.015722 -0.008744 0.000807 -0.000493 23 O 0.000992 0.000916 -0.000498 0.000823 -0.008803 -0.015662 7 8 9 10 11 12 1 C 0.368768 -0.050503 0.006991 0.001916 -0.005960 -0.042960 2 C -0.050539 0.368791 -0.042947 -0.005994 0.001899 0.006990 3 C 0.006254 -0.054289 0.363381 -0.038959 0.002202 0.000185 4 C -0.000152 0.005644 -0.051310 0.372939 -0.032674 0.005358 5 C 0.005648 -0.000151 0.005356 -0.032654 0.372960 -0.051328 6 C -0.054273 0.006253 0.000187 0.002180 -0.038947 0.363387 7 H 0.623298 -0.007214 -0.000142 0.000005 -0.000074 -0.007694 8 H -0.007214 0.623278 -0.007690 -0.000074 0.000005 -0.000142 9 H -0.000142 -0.007690 0.610681 -0.000623 -0.000123 0.000000 10 H 0.000005 -0.000074 -0.000623 0.603551 -0.013421 -0.000124 11 H -0.000074 0.000005 -0.000123 -0.013421 0.603608 -0.000630 12 H -0.007694 -0.000142 0.000000 -0.000124 -0.000630 0.610712 13 H -0.000191 0.000016 -0.000175 0.004603 -0.040642 -0.000796 14 H 0.000016 -0.000190 -0.000805 -0.040584 0.004595 -0.000175 15 C 0.000000 0.000000 -0.000075 -0.000039 -0.000039 -0.000074 16 C 0.000660 -0.000004 0.001752 0.000372 0.002379 -0.011651 17 C -0.000001 0.000659 -0.011738 0.002386 0.000371 0.001730 18 H 0.000000 0.000000 0.000011 0.000033 0.000033 0.000011 19 H 0.000777 -0.000012 -0.000040 0.000005 -0.000091 -0.001531 20 H -0.000012 0.000784 -0.001568 -0.000091 0.000005 -0.000039 21 H 0.000000 0.000000 0.000000 -0.000002 -0.000002 0.000000 22 O 0.000002 -0.000027 0.001151 0.000153 -0.000036 -0.000020 23 O -0.000027 0.000002 -0.000020 -0.000036 0.000153 0.001141 13 14 15 16 17 18 1 C 0.003518 0.001069 -0.000121 -0.033737 -0.031902 -0.000060 2 C 0.001075 0.003531 -0.000120 -0.032070 -0.034135 -0.000061 3 C 0.001640 -0.033225 0.000024 -0.011799 0.116107 0.000692 4 C -0.030447 0.351738 -0.000257 -0.017398 -0.007497 0.000856 5 C 0.351653 -0.030459 -0.000270 -0.007363 -0.017305 0.000872 6 C -0.033255 0.001658 0.000024 0.115773 -0.011769 0.000688 7 H -0.000191 0.000016 0.000000 0.000660 -0.000001 0.000000 8 H 0.000016 -0.000190 0.000000 -0.000004 0.000659 0.000000 9 H -0.000175 -0.000805 -0.000075 0.001752 -0.011738 0.000011 10 H 0.004603 -0.040584 -0.000039 0.000372 0.002386 0.000033 11 H -0.040642 0.004595 -0.000039 0.002379 0.000371 0.000033 12 H -0.000796 -0.000175 -0.000074 -0.011651 0.001730 0.000011 13 H 0.605840 -0.013695 -0.000538 -0.012815 0.001007 -0.001981 14 H -0.013695 0.605685 -0.000535 0.001007 -0.012709 -0.001967 15 C -0.000538 -0.000535 4.679192 -0.051713 -0.051760 0.358075 16 C -0.012815 0.001007 -0.051713 4.953789 0.491189 0.005459 17 C 0.001007 -0.012709 -0.051760 0.491189 4.954201 0.005454 18 H -0.001981 -0.001967 0.358075 0.005459 0.005454 0.637730 19 H 0.000695 -0.000065 0.005758 0.385587 -0.039269 -0.000337 20 H -0.000065 0.000693 0.005751 -0.039238 0.385628 -0.000338 21 H 0.000349 0.000347 0.364637 0.003227 0.003231 -0.062070 22 O 0.000160 0.017133 0.246222 -0.032987 0.207273 -0.046844 23 O 0.017218 0.000157 0.246077 0.207473 -0.033021 -0.046813 19 20 21 22 23 1 C -0.007184 0.002130 0.000012 0.000910 0.000992 2 C 0.002152 -0.007212 0.000012 0.001009 0.000916 3 C 0.001390 -0.026494 -0.000100 -0.015722 -0.000498 4 C 0.000338 0.000901 0.000077 -0.008744 0.000823 5 C 0.000874 0.000333 0.000076 0.000807 -0.008803 6 C -0.026294 0.001395 -0.000100 -0.000493 -0.015662 7 H 0.000777 -0.000012 0.000000 0.000002 -0.000027 8 H -0.000012 0.000784 0.000000 -0.000027 0.000002 9 H -0.000040 -0.001568 0.000000 0.001151 -0.000020 10 H 0.000005 -0.000091 -0.000002 0.000153 -0.000036 11 H -0.000091 0.000005 -0.000002 -0.000036 0.000153 12 H -0.001531 -0.000039 0.000000 -0.000020 0.001141 13 H 0.000695 -0.000065 0.000349 0.000160 0.017218 14 H -0.000065 0.000693 0.000347 0.017133 0.000157 15 C 0.005758 0.005751 0.364637 0.246222 0.246077 16 C 0.385587 -0.039238 0.003227 -0.032987 0.207473 17 C -0.039269 0.385628 0.003231 0.207273 -0.033021 18 H -0.000337 -0.000338 -0.062070 -0.046844 -0.046813 19 H 0.539318 -0.000401 0.000076 0.002469 -0.038072 20 H -0.000401 0.539532 0.000078 -0.038086 0.002467 21 H 0.000076 0.000078 0.611900 -0.038394 -0.038393 22 O 0.002469 -0.038086 -0.038394 8.238968 -0.040326 23 O -0.038072 0.002467 -0.038393 -0.040326 8.238698 Mulliken charges: 1 1 C -0.108383 2 C -0.108370 3 C -0.158773 4 C -0.280622 5 C -0.280842 6 C -0.158697 7 H 0.114891 8 H 0.114863 9 H 0.127747 10 H 0.144458 11 H 0.144428 12 H 0.127650 13 H 0.146826 14 H 0.146782 15 C 0.199782 16 C 0.082110 17 C 0.081870 18 H 0.150558 19 H 0.173855 20 H 0.173848 21 H 0.155041 22 O -0.494577 23 O -0.494444 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006507 2 C 0.006493 3 C -0.031025 4 C 0.010617 5 C 0.010412 6 C -0.031047 15 C 0.505381 16 C 0.255964 17 C 0.255718 22 O -0.494577 23 O -0.494444 Electronic spatial extent (au): = 1396.3502 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3427 Y= 0.0002 Z= -0.1844 Tot= 0.3891 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0282 YY= -65.9852 ZZ= -61.7910 XY= 0.0019 XZ= -2.9011 YZ= -0.0095 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.4267 YY= -1.3837 ZZ= 2.8105 XY= 0.0019 XZ= -2.9011 YZ= -0.0095 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -36.3125 YYY= 0.0268 ZZZ= -2.2288 XYY= 4.9045 XXY= -0.0303 XXZ= 1.3244 XZZ= -3.1239 YZZ= -0.0085 YYZ= -5.1815 XYZ= 0.0197 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -937.2805 YYYY= -455.6746 ZZZZ= -405.1338 XXXY= 0.0566 XXXZ= -20.1510 YYYX= -0.0261 YYYZ= -0.0165 ZZZX= -1.4130 ZZZY= 0.0339 XXYY= -256.8567 XXZZ= -216.9480 YYZZ= -137.6939 XXYZ= -0.0353 YYXZ= -3.6564 ZZXY= -0.0127 N-N= 6.598242468338D+02 E-N=-2.484764068813D+03 KE= 4.958978576641D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.171100 29.026906 2 O -19.171034 29.026919 3 O -10.293888 15.889685 4 O -10.237306 15.880774 5 O -10.236684 15.893264 6 O -10.186350 15.888018 7 O -10.186278 15.886003 8 O -10.180568 15.882694 9 O -10.180371 15.889425 10 O -10.166785 15.876727 11 O -10.166347 15.885603 12 O -1.088589 2.282992 13 O -0.999283 2.769867 14 O -0.834946 1.400893 15 O -0.761544 1.694380 16 O -0.734968 1.527845 17 O -0.733683 1.491133 18 O -0.642735 1.914089 19 O -0.612669 1.578073 20 O -0.602004 1.577251 21 O -0.586165 1.389546 22 O -0.528954 1.257469 23 O -0.511726 1.105637 24 O -0.494523 1.027704 25 O -0.470146 1.358165 26 O -0.442877 1.033709 27 O -0.442639 1.603651 28 O -0.435608 1.697093 29 O -0.409609 1.400844 30 O -0.403036 1.220990 31 O -0.388662 1.880774 32 O -0.383060 1.235769 33 O -0.371927 1.410236 34 O -0.356199 1.338070 35 O -0.347652 2.492334 36 O -0.325395 1.444368 37 O -0.316966 1.394345 38 O -0.314057 1.827870 39 O -0.281239 1.459878 40 O -0.200349 1.316550 41 O -0.182032 1.791388 42 V -0.004181 1.462836 43 V 0.021282 1.631649 44 V 0.080063 0.953718 45 V 0.106620 1.048562 46 V 0.112902 1.990338 47 V 0.121510 0.975214 48 V 0.123891 1.502112 49 V 0.131108 1.368480 50 V 0.140390 1.271678 51 V 0.146862 1.233226 52 V 0.163752 1.866769 53 V 0.167380 1.748538 54 V 0.175069 1.310733 55 V 0.192197 1.262224 56 V 0.192798 1.922785 57 V 0.203017 1.249668 58 V 0.227710 1.247357 59 V 0.235976 1.180241 60 V 0.246275 1.432164 61 V 0.252111 1.458908 62 V 0.302994 1.706680 63 V 0.325162 1.470643 64 V 0.331521 1.998692 65 V 0.368298 2.434618 66 V 0.439695 2.002068 67 V 0.468495 1.794140 68 V 0.488481 1.810583 69 V 0.490541 1.631478 70 V 0.511983 2.142308 71 V 0.528237 1.928466 72 V 0.542841 2.474283 73 V 0.545158 1.994580 74 V 0.553288 1.886973 75 V 0.559108 2.227185 76 V 0.577862 2.096638 77 V 0.603883 2.298335 78 V 0.618550 2.021963 79 V 0.649476 2.496639 80 V 0.650045 2.008809 81 V 0.675368 2.479269 82 V 0.694142 2.459586 83 V 0.713207 2.487708 84 V 0.719097 2.401393 85 V 0.751358 2.578544 86 V 0.764929 2.593913 87 V 0.776501 2.219847 88 V 0.801594 2.604890 89 V 0.806339 2.459976 90 V 0.815751 2.593340 91 V 0.834343 2.482410 92 V 0.849710 2.737958 93 V 0.855137 2.324587 94 V 0.858519 2.757199 95 V 0.881442 2.621535 96 V 0.884290 2.723917 97 V 0.891757 2.837428 98 V 0.893268 2.457562 99 V 0.897757 2.568676 100 V 0.912301 2.687363 101 V 0.927818 2.627351 102 V 0.944637 2.569685 103 V 0.953648 2.689418 104 V 0.998398 2.256226 105 V 1.025728 2.497215 106 V 1.027161 2.845893 107 V 1.041093 2.244773 108 V 1.091095 3.174099 109 V 1.101081 2.910403 110 V 1.132161 2.476819 111 V 1.178402 3.065931 112 V 1.179831 2.673986 113 V 1.221830 2.495064 114 V 1.240217 2.467390 115 V 1.276681 2.606138 116 V 1.298313 2.589535 117 V 1.378582 2.765476 118 V 1.385434 2.688526 119 V 1.419344 2.556943 120 V 1.423120 2.606253 121 V 1.444340 2.627491 122 V 1.482022 2.620004 123 V 1.486854 2.842009 124 V 1.521942 2.791451 125 V 1.530026 2.749030 126 V 1.604189 2.762090 127 V 1.650036 2.774687 128 V 1.672669 2.876956 129 V 1.705075 2.898136 130 V 1.732827 2.927600 131 V 1.778896 3.073011 132 V 1.783713 2.966202 133 V 1.789815 3.070393 134 V 1.864829 3.097460 135 V 1.867222 3.264687 136 V 1.899170 3.198241 137 V 1.916934 3.455000 138 V 1.929446 3.792452 139 V 1.963710 3.381456 140 V 1.982449 3.536960 141 V 1.987118 3.399250 142 V 2.007548 3.393053 143 V 2.029462 3.526857 144 V 2.038205 3.437410 145 V 2.042160 3.777224 146 V 2.109040 3.506590 147 V 2.131630 3.529009 148 V 2.148031 3.679953 149 V 2.172504 3.691271 150 V 2.206638 3.471697 151 V 2.240113 3.501578 152 V 2.254138 3.609851 153 V 2.266042 3.503855 154 V 2.296742 3.556613 155 V 2.312808 3.959384 156 V 2.330826 3.608912 157 V 2.379671 3.752491 158 V 2.410402 3.714302 159 V 2.420321 3.875051 160 V 2.441470 3.912027 161 V 2.466912 3.869729 162 V 2.474512 3.889831 163 V 2.527481 3.945274 164 V 2.546011 3.988716 165 V 2.600633 4.307953 166 V 2.648823 4.490142 167 V 2.668154 4.239607 168 V 2.691087 4.234989 169 V 2.700183 4.321844 170 V 2.709130 4.390963 171 V 2.734038 4.266720 172 V 2.760883 4.351424 173 V 2.845044 4.536383 174 V 2.858257 4.629458 175 V 2.875861 4.588169 176 V 2.954453 4.798283 177 V 3.127903 4.889968 178 V 3.160235 4.877250 179 V 4.018359 10.853528 180 V 4.145305 10.717247 181 V 4.151686 10.158805 182 V 4.244101 10.334397 183 V 4.275813 10.290370 184 V 4.373666 10.565439 185 V 4.414879 10.405668 186 V 4.463071 10.401928 187 V 4.499752 10.432460 188 V 4.675328 10.790568 189 V 4.918605 11.778696 Total kinetic energy from orbitals= 4.958978576641D+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 -0.021223163 -0.025696749 -0.001165682 2 6 -0.021328405 0.025599874 -0.001194358 3 6 0.011703962 -0.005227460 0.002859877 4 6 0.000517620 -0.008902770 0.013018294 5 6 0.000653476 0.008952978 0.013023168 6 6 0.011694986 0.005299827 0.002833595 7 1 0.001041472 0.001799025 -0.001846127 8 1 0.001036322 -0.001806235 -0.001859093 9 1 -0.004481122 0.000130349 -0.000316597 10 1 0.004723484 0.001797163 -0.004772408 11 1 0.004672612 -0.001812094 -0.004762701 12 1 -0.004448008 -0.000148339 -0.000313656 13 1 -0.008943388 -0.000217556 -0.003006172 14 1 -0.008888875 0.000183481 -0.003005695 15 6 -0.022328831 0.000009817 -0.021276529 16 6 0.012536426 0.017887518 0.013773908 17 6 0.012550644 -0.017813002 0.013921030 18 1 0.007421229 -0.000003960 -0.001960090 19 1 0.004221123 -0.005947276 -0.009866087 20 1 0.004210809 0.005934514 -0.009873549 21 1 0.001045665 0.000001954 0.008036640 22 8 0.006782790 0.016751045 -0.001178933 23 8 0.006829174 -0.016772103 -0.001068833 ------------------------------------------------------------------- Cartesian Forces: Max 0.025696749 RMS 0.009902870 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018386924 RMS 0.003975203 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 --- 0.00960 0.01287 0.01794 0.02080 0.02169 Eigenvalues --- 0.02265 0.02353 0.02528 0.02798 0.03051 Eigenvalues --- 0.03309 0.03390 0.03711 0.03995 0.04160 Eigenvalues --- 0.04255 0.04717 0.04952 0.05262 0.05465 Eigenvalues --- 0.05899 0.06161 0.06261 0.06541 0.07045 Eigenvalues --- 0.07358 0.07650 0.07843 0.08487 0.09198 Eigenvalues --- 0.09833 0.10667 0.11456 0.12401 0.12929 Eigenvalues --- 0.13971 0.15038 0.15553 0.15760 0.18145 Eigenvalues --- 0.21097 0.24728 0.27787 0.28099 0.30107 Eigenvalues --- 0.31199 0.32350 0.32509 0.32514 0.33041 Eigenvalues --- 0.33758 0.33887 0.34757 0.34759 0.35345 Eigenvalues --- 0.35350 0.36069 0.37007 0.39376 0.40752 Eigenvalues --- 0.43753 0.44830 0.49494 RFO step: Lambda=-1.72292655D-02 EMin= 9.60066522D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.897 Iteration 1 RMS(Cart)= 0.03595202 RMS(Int)= 0.00076974 Iteration 2 RMS(Cart)= 0.00060684 RMS(Int)= 0.00036857 Iteration 3 RMS(Cart)= 0.00000046 RMS(Int)= 0.00036857 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70100 -0.01686 0.00000 -0.03882 -0.03883 2.66217 R2 2.58968 0.01817 0.00000 0.02999 0.03010 2.61978 R3 2.05118 0.00161 0.00000 0.00390 0.00390 2.05508 R4 2.58991 0.01839 0.00000 0.02970 0.02958 2.61949 R5 2.05111 0.00163 0.00000 0.00395 0.00395 2.05505 R6 2.84660 0.00277 0.00000 0.01163 0.01153 2.85813 R7 2.06069 -0.00081 0.00000 -0.00200 -0.00200 2.05868 R8 4.15740 0.01332 0.00000 0.13899 0.13888 4.29628 R9 2.91065 0.00334 0.00000 0.02184 0.02153 2.93218 R10 2.09923 -0.00692 0.00000 -0.01814 -0.01814 2.08108 R11 2.09504 -0.00700 0.00000 -0.01865 -0.01858 2.07646 R12 2.84628 0.00303 0.00000 0.01086 0.01073 2.85701 R13 2.09914 -0.00689 0.00000 -0.01805 -0.01805 2.08109 R14 2.09527 -0.00790 0.00000 -0.01947 -0.01946 2.07581 R15 2.06071 -0.00082 0.00000 -0.00201 -0.00201 2.05870 R16 4.16317 0.00638 0.00000 0.08568 0.08567 4.24884 R17 4.37782 0.00763 0.00000 0.14457 0.14481 4.52263 R18 4.32839 0.00243 0.00000 0.05876 0.05879 4.38718 R19 4.32971 0.00329 0.00000 0.07254 0.07259 4.40229 R20 2.07370 -0.00109 0.00000 -0.00230 -0.00227 2.07143 R21 2.07522 -0.00174 0.00000 -0.00438 -0.00438 2.07084 R22 2.74672 -0.01328 0.00000 -0.03577 -0.03576 2.71096 R23 2.74722 -0.01286 0.00000 -0.03471 -0.03470 2.71252 R24 2.60595 0.00293 0.00000 0.00739 0.00767 2.61362 R25 2.02525 0.00017 0.00000 -0.00013 -0.00020 2.02505 R26 2.66884 -0.00918 0.00000 -0.01634 -0.01632 2.65252 R27 2.02535 0.00094 0.00000 0.00219 0.00219 2.02754 R28 2.66945 -0.00998 0.00000 -0.01713 -0.01724 2.65221 A1 2.06403 -0.00010 0.00000 -0.00108 -0.00124 2.06278 A2 2.07644 0.00115 0.00000 0.00601 0.00593 2.08237 A3 2.12703 -0.00138 0.00000 -0.00854 -0.00857 2.11846 A4 2.06380 0.00007 0.00000 -0.00256 -0.00314 2.06066 A5 2.07653 0.00105 0.00000 0.00522 0.00502 2.08156 A6 2.12713 -0.00158 0.00000 -0.00928 -0.00929 2.11784 A7 2.11739 -0.00047 0.00000 -0.00979 -0.01009 2.10731 A8 2.11593 -0.00124 0.00000 -0.01673 -0.01758 2.09835 A9 1.65052 0.00613 0.00000 0.05301 0.05274 1.70326 A10 1.99894 0.00052 0.00000 0.00807 0.00757 2.00651 A11 1.65916 -0.00279 0.00000 -0.00924 -0.00909 1.65006 A12 1.70175 -0.00018 0.00000 0.00829 0.00887 1.71062 A13 1.97564 -0.00113 0.00000 -0.00927 -0.00948 1.96616 A14 1.87662 0.00043 0.00000 0.00350 0.00359 1.88021 A15 1.92096 -0.00027 0.00000 -0.00850 -0.00841 1.91255 A16 1.91100 0.00021 0.00000 0.00667 0.00668 1.91768 A17 1.92993 0.00088 0.00000 0.00672 0.00673 1.93666 A18 1.84427 -0.00006 0.00000 0.00168 0.00162 1.84589 A19 1.97562 -0.00088 0.00000 -0.00967 -0.00986 1.96576 A20 1.91111 0.00013 0.00000 0.00640 0.00645 1.91756 A21 1.92991 0.00102 0.00000 0.01004 0.00999 1.93990 A22 1.87708 0.00079 0.00000 0.00593 0.00602 1.88311 A23 1.92076 -0.00085 0.00000 -0.01235 -0.01225 1.90851 A24 1.84391 -0.00017 0.00000 0.00037 0.00030 1.84421 A25 2.11801 -0.00047 0.00000 -0.00850 -0.00897 2.10904 A26 2.11572 -0.00107 0.00000 -0.01897 -0.01951 2.09621 A27 1.64945 0.00626 0.00000 0.05266 0.05255 1.70200 A28 1.52827 0.00381 0.00000 0.03771 0.03824 1.56652 A29 1.99916 0.00041 0.00000 0.01016 0.00972 2.00887 A30 1.65740 -0.00234 0.00000 0.00001 0.00005 1.65745 A31 2.10790 -0.00234 0.00000 -0.00867 -0.00888 2.09902 A32 1.70277 -0.00086 0.00000 -0.00366 -0.00315 1.69961 A33 1.37410 0.00125 0.00000 0.01334 0.01370 1.38780 A34 2.16920 -0.00042 0.00000 0.00106 0.00111 2.17031 A35 2.16827 -0.00098 0.00000 -0.00118 -0.00121 2.16706 A36 2.02343 -0.00525 0.00000 -0.05022 -0.05018 1.97325 A37 1.89719 0.00005 0.00000 0.00362 0.00373 1.90093 A38 1.89697 -0.00113 0.00000 0.00433 0.00441 1.90139 A39 1.89042 0.00056 0.00000 0.01303 0.01235 1.90277 A40 1.89002 0.00145 0.00000 0.01416 0.01361 1.90364 A41 1.85913 0.00523 0.00000 0.02078 0.02052 1.87965 A42 1.88167 0.00075 0.00000 -0.00443 -0.00425 1.87743 A43 1.78322 0.00375 0.00000 0.02455 0.02444 1.80767 A44 2.34352 -0.00672 0.00000 -0.05197 -0.05226 2.29126 A45 1.91425 -0.00212 0.00000 -0.00439 -0.00477 1.90948 A46 1.94425 0.00695 0.00000 0.03385 0.03275 1.97700 A47 1.88211 -0.00292 0.00000 -0.01955 -0.01956 1.86255 A48 1.43793 0.00438 0.00000 0.05312 0.05326 1.49119 A49 1.78320 0.00443 0.00000 0.02893 0.02877 1.81197 A50 2.34313 -0.00513 0.00000 -0.04740 -0.04752 2.29562 A51 1.91387 -0.00139 0.00000 -0.00296 -0.00315 1.91073 A52 1.94386 0.00444 0.00000 0.02499 0.02315 1.96701 A53 1.06171 -0.00029 0.00000 -0.00674 -0.00683 1.05488 A54 1.78007 0.00099 0.00000 0.01051 0.01062 1.79068 A55 1.78064 0.00147 0.00000 0.01381 0.01379 1.79443 A56 1.86868 -0.00086 0.00000 -0.00724 -0.00721 1.86147 A57 1.86858 -0.00089 0.00000 -0.00704 -0.00699 1.86160 D1 -0.00026 -0.00078 0.00000 -0.01326 -0.01324 -0.01350 D2 -2.95588 0.00212 0.00000 0.02648 0.02702 -2.92887 D3 2.95557 -0.00282 0.00000 -0.03537 -0.03573 2.91984 D4 -0.00005 0.00008 0.00000 0.00437 0.00453 0.00447 D5 -0.55284 -0.00282 0.00000 -0.03585 -0.03582 -0.58866 D6 2.94247 0.00098 0.00000 0.02099 0.02018 2.96265 D7 1.16814 -0.00175 0.00000 -0.00421 -0.00455 1.16359 D8 1.62903 -0.00315 0.00000 -0.02276 -0.02270 1.60633 D9 2.78018 -0.00101 0.00000 -0.01472 -0.01448 2.76570 D10 -0.00769 0.00279 0.00000 0.04212 0.04152 0.03383 D11 -1.78202 0.00007 0.00000 0.01691 0.01679 -1.76523 D12 -1.32113 -0.00134 0.00000 -0.00163 -0.00136 -1.32249 D13 0.55413 0.00380 0.00000 0.05229 0.05233 0.60646 D14 -2.94333 -0.00009 0.00000 -0.00844 -0.00758 -2.95091 D15 -1.16949 0.00334 0.00000 0.03165 0.03211 -1.13738 D16 -2.77911 0.00112 0.00000 0.01299 0.01281 -2.76630 D17 0.00662 -0.00278 0.00000 -0.04774 -0.04710 -0.04048 D18 1.78045 0.00065 0.00000 -0.00765 -0.00741 1.77305 D19 -0.52945 -0.00264 0.00000 -0.03798 -0.03780 -0.56725 D20 1.58349 -0.00279 0.00000 -0.03300 -0.03290 1.55059 D21 -2.69895 -0.00276 0.00000 -0.03347 -0.03337 -2.73232 D22 2.94575 0.00133 0.00000 0.02343 0.02374 2.96949 D23 -1.22449 0.00119 0.00000 0.02841 0.02864 -1.19585 D24 0.77625 0.00121 0.00000 0.02794 0.02817 0.80442 D25 1.18937 0.00278 0.00000 0.01723 0.01695 1.20632 D26 -2.98087 0.00263 0.00000 0.02221 0.02185 -2.95902 D27 -0.98013 0.00266 0.00000 0.02174 0.02138 -0.95875 D28 1.01908 -0.00241 0.00000 -0.01963 -0.01963 0.99945 D29 -1.32230 0.00199 0.00000 0.01605 0.01608 -1.30622 D30 3.03535 -0.00308 0.00000 -0.01734 -0.01798 3.01737 D31 -1.11097 -0.00246 0.00000 -0.01650 -0.01646 -1.12743 D32 2.83082 0.00193 0.00000 0.01918 0.01926 2.85008 D33 0.90530 -0.00313 0.00000 -0.01421 -0.01480 0.89049 D34 -3.12856 -0.00244 0.00000 -0.02435 -0.02385 3.13077 D35 0.81323 0.00195 0.00000 0.01134 0.01186 0.82509 D36 -1.11229 -0.00311 0.00000 -0.02205 -0.02220 -1.13450 D37 0.00184 -0.00050 0.00000 -0.00631 -0.00635 -0.00451 D38 2.09591 0.00002 0.00000 -0.00064 -0.00071 2.09520 D39 -2.16248 0.00048 0.00000 0.00940 0.00941 -2.15308 D40 -2.09158 -0.00046 0.00000 -0.00934 -0.00932 -2.10089 D41 0.00249 0.00006 0.00000 -0.00366 -0.00368 -0.00118 D42 2.02729 0.00053 0.00000 0.00637 0.00644 2.03373 D43 2.16644 -0.00102 0.00000 -0.01920 -0.01926 2.14718 D44 -2.02267 -0.00050 0.00000 -0.01353 -0.01361 -2.03629 D45 0.00212 -0.00003 0.00000 -0.00350 -0.00350 -0.00138 D46 1.76657 -0.00059 0.00000 0.00217 0.00202 1.76859 D47 -0.42910 0.00043 0.00000 0.01545 0.01548 -0.41362 D48 -2.49540 -0.00024 0.00000 0.00304 0.00299 -2.49241 D49 0.52641 0.00311 0.00000 0.04160 0.04153 0.56794 D50 -2.94687 -0.00072 0.00000 -0.01697 -0.01718 -2.96405 D51 -1.19016 -0.00274 0.00000 -0.01927 -0.01898 -1.20913 D52 -1.35420 -0.00001 0.00000 0.00186 0.00163 -1.35257 D53 -1.58699 0.00295 0.00000 0.03553 0.03550 -1.55149 D54 1.22291 -0.00088 0.00000 -0.02305 -0.02320 1.19970 D55 2.97962 -0.00290 0.00000 -0.02535 -0.02500 2.95462 D56 2.81558 -0.00017 0.00000 -0.00422 -0.00439 2.81119 D57 2.69572 0.00315 0.00000 0.03821 0.03821 2.73393 D58 -0.77756 -0.00068 0.00000 -0.02037 -0.02050 -0.79806 D59 0.97916 -0.00270 0.00000 -0.02267 -0.02230 0.95686 D60 0.81511 0.00003 0.00000 -0.00154 -0.00169 0.81343 D61 0.42602 -0.00011 0.00000 -0.00749 -0.00764 0.41838 D62 -1.76948 0.00091 0.00000 0.00670 0.00677 -1.76271 D63 2.49224 0.00048 0.00000 0.00557 0.00552 2.49776 D64 -1.01868 0.00220 0.00000 0.01448 0.01412 -1.00456 D65 -3.03521 0.00257 0.00000 0.00987 0.00989 -3.02533 D66 1.11158 0.00233 0.00000 0.01386 0.01383 1.12541 D67 -0.90495 0.00269 0.00000 0.00925 0.00960 -0.89536 D68 3.12923 0.00216 0.00000 0.02365 0.02325 -3.13070 D69 1.11269 0.00253 0.00000 0.01904 0.01902 1.13171 D70 -0.46627 0.00038 0.00000 0.01371 0.01374 -0.45253 D71 1.23020 0.00151 0.00000 0.02305 0.02297 1.25316 D72 0.46761 -0.00066 0.00000 -0.01683 -0.01686 0.45074 D73 -1.22789 -0.00097 0.00000 -0.02059 -0.02069 -1.24858 D74 2.59718 -0.00040 0.00000 -0.00104 -0.00109 2.59609 D75 -2.59793 -0.00038 0.00000 -0.00486 -0.00492 -2.60285 D76 -1.55250 -0.00334 0.00000 -0.01651 -0.01660 -1.56910 D77 -0.46442 -0.00332 0.00000 -0.02033 -0.02043 -0.48486 D78 0.46436 0.00228 0.00000 0.01236 0.01231 0.47667 D79 1.55244 0.00230 0.00000 0.00854 0.00847 1.56091 D80 2.02057 0.00035 0.00000 -0.01558 -0.01567 2.00489 D81 -2.05035 -0.00580 0.00000 -0.06712 -0.06749 -2.11784 D82 -0.02064 -0.00113 0.00000 -0.03349 -0.03400 -0.05464 D83 -2.02082 -0.00076 0.00000 0.01803 0.01816 -2.00266 D84 2.05051 0.00557 0.00000 0.06834 0.06871 2.11922 D85 0.02054 0.00150 0.00000 0.03547 0.03604 0.05657 D86 -0.00016 -0.00007 0.00000 0.00159 0.00153 0.00137 D87 1.69011 0.00111 0.00000 0.03851 0.03775 1.72786 D88 -1.92863 -0.00309 0.00000 -0.02087 -0.02058 -1.94922 D89 -1.68714 0.00065 0.00000 -0.02367 -0.02287 -1.71001 D90 0.00313 0.00183 0.00000 0.01326 0.01335 0.01648 D91 2.66757 -0.00238 0.00000 -0.04612 -0.04498 2.62259 D92 1.92830 0.00366 0.00000 0.02584 0.02557 1.95387 D93 -2.66462 0.00484 0.00000 0.06277 0.06179 -2.60283 D94 -0.00018 0.00064 0.00000 0.00339 0.00345 0.00327 D95 1.97973 0.00055 0.00000 -0.01915 -0.01916 1.96057 D96 -0.01294 -0.00129 0.00000 -0.02438 -0.02441 -0.03735 D97 -2.79599 0.00439 0.00000 0.03576 0.03742 -2.75857 D98 -1.97979 0.00197 0.00000 0.02823 0.02839 -1.95139 D99 0.01322 0.00028 0.00000 0.01902 0.01898 0.03220 D100 2.79377 -0.00533 0.00000 -0.04548 -0.04690 2.74687 Item Value Threshold Converged? Maximum Force 0.018387 0.000450 NO RMS Force 0.003975 0.000300 NO Maximum Displacement 0.169911 0.001800 NO RMS Displacement 0.036000 0.001200 NO Predicted change in Energy=-9.839291D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.077983 0.702266 -0.678663 2 6 0 -2.090350 -0.706404 -0.668316 3 6 0 -1.154674 -1.361092 0.117416 4 6 0 -0.710781 -0.776455 1.439795 5 6 0 -0.707248 0.775177 1.436114 6 6 0 -1.142415 1.354753 0.109292 7 1 0 -2.652127 1.234179 -1.433700 8 1 0 -2.670724 -1.238461 -1.418456 9 1 0 -1.012432 -2.436712 0.019331 10 1 0 -1.396530 -1.147443 2.217541 11 1 0 -1.392242 1.152852 2.211312 12 1 0 -0.991033 2.428250 0.001985 13 1 0 0.283803 1.169855 1.698195 14 1 0 0.280385 -1.171198 1.702789 15 6 0 2.403161 0.006296 0.335855 16 6 0 0.694439 0.691254 -1.004708 17 6 0 0.703743 -0.691778 -1.008225 18 1 0 2.272548 0.003824 1.424196 19 1 0 0.372380 1.397960 -1.743081 20 1 0 0.404264 -1.403266 -1.753388 21 1 0 3.455398 0.011617 0.029854 22 8 0 1.762794 -1.154643 -0.212014 23 8 0 1.750401 1.162702 -0.209139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408762 0.000000 3 C 2.396599 1.386175 0.000000 4 C 2.922964 2.520366 1.512457 0.000000 5 C 2.521213 2.921760 2.550060 1.551640 0.000000 6 C 1.386326 2.398254 2.715885 2.549233 1.511865 7 H 1.087499 2.160387 3.373983 4.008546 3.497009 8 H 2.159873 1.087487 2.161561 3.496344 4.007311 9 H 3.387591 2.151448 1.089408 2.205712 3.523726 10 H 3.503398 3.000679 2.124774 1.101260 2.186826 11 H 3.004201 3.498063 3.280359 2.186745 1.101266 12 H 2.150294 3.388784 3.794631 3.523630 2.206788 13 H 3.383212 3.841526 3.312668 2.200929 1.098471 14 H 3.839672 3.385048 2.146826 1.098817 2.198843 15 C 4.646964 4.659178 3.817808 3.395293 3.387683 16 C 2.791550 3.133952 2.981696 3.178742 2.815916 17 C 3.128892 2.814730 2.273491 2.828577 3.180825 18 H 4.882311 4.890594 3.913633 3.083720 3.078038 19 H 2.760663 3.412991 3.661381 4.003999 3.414782 20 H 3.427805 2.808219 2.435564 3.439859 4.019204 21 H 5.621147 5.635451 4.810900 4.468337 4.459620 22 O 4.291554 3.905873 2.943257 2.998344 3.541418 23 O 3.884453 4.296017 3.862076 3.540723 2.982796 6 7 8 9 10 6 C 0.000000 7 H 2.162081 0.000000 8 H 3.375573 2.472757 0.000000 9 H 3.794758 4.274967 2.500593 0.000000 10 H 3.281809 4.536542 3.853872 2.577184 0.000000 11 H 2.126421 3.857465 4.530795 4.223033 2.300308 12 H 1.089416 2.499246 4.275954 4.865040 4.225956 13 H 2.143105 4.293319 4.923690 4.184033 2.909142 14 H 3.308175 4.921690 4.296014 2.471221 1.754303 15 C 3.800102 5.494994 5.511019 4.211264 4.394259 16 C 2.248391 3.417354 3.901193 3.707591 4.258621 17 C 2.974127 3.892583 3.442989 2.654415 3.876125 18 H 3.900764 5.825270 5.836084 4.326772 3.926442 19 H 2.393274 3.044698 4.039378 4.441678 5.029378 20 H 3.669940 4.049672 3.097561 2.493504 4.367675 21 H 4.790637 6.398321 6.417917 5.094695 5.447072 22 O 3.852343 5.166286 4.595498 3.065794 3.985488 23 O 2.916619 4.570220 5.174395 4.543261 4.596599 11 12 13 14 15 11 H 0.000000 12 H 2.582389 0.000000 13 H 1.752913 2.466961 0.000000 14 H 2.908176 4.179147 2.341060 0.000000 15 C 4.386002 4.183047 2.775161 2.785889 0.000000 16 C 3.861359 2.621336 2.775493 3.312206 2.277281 17 C 4.261600 3.691526 3.311606 2.785439 2.276375 18 H 3.920524 4.307144 2.321597 2.329594 1.096153 19 H 4.337187 2.442468 3.449965 4.299192 3.222231 20 H 5.047774 4.439449 4.306842 3.466174 3.216736 21 H 5.436983 5.060794 3.766150 3.778686 1.095841 22 O 4.599054 4.523989 3.352551 2.421627 1.434577 23 O 3.966722 3.026821 2.406009 3.356114 1.435405 16 17 18 19 20 16 C 0.000000 17 C 1.383068 0.000000 18 H 2.977005 2.976858 0.000000 19 H 1.071611 2.239825 3.947897 0.000000 20 H 2.243154 1.072926 3.945558 2.801426 0.000000 21 H 3.025742 3.023901 1.828492 3.817098 3.806739 22 O 2.275320 1.403490 2.068593 3.285300 2.069602 23 O 1.403655 2.274451 2.069642 2.075395 3.283441 21 22 23 21 H 0.000000 22 O 2.069679 0.000000 23 O 2.071021 2.317380 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 2.070850 -0.714346 -0.708722 2 6 0 2.088507 0.694306 -0.708311 3 6 0 1.168291 1.357862 0.088166 4 6 0 0.744124 0.783961 1.421676 5 6 0 0.734891 -0.767636 1.428773 6 6 0 1.146027 -1.357910 0.099007 7 1 0 2.630538 -1.253566 -1.469410 8 1 0 2.658372 1.219033 -1.471556 9 1 0 1.028363 2.433310 -0.014994 10 1 0 1.443940 1.157693 2.185454 11 1 0 1.431187 -1.142559 2.195187 12 1 0 0.988995 -2.431543 0.001623 13 1 0 -0.253136 -1.156791 1.709843 14 1 0 -0.241132 1.184209 1.698207 15 6 0 -2.390410 0.005348 0.374549 16 6 0 -0.706510 -0.695174 -0.989180 17 6 0 -0.710842 0.687827 -1.002098 18 1 0 -2.241874 0.014783 1.460550 19 1 0 -0.399232 -1.408121 -1.727852 20 1 0 -0.421097 1.393068 -1.756984 21 1 0 -3.447558 0.001877 0.085944 22 8 0 -1.754940 1.160100 -0.191788 23 8 0 -1.750926 -1.157201 -0.173108 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9070883 1.0498098 0.9808626 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 655.0646615608 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= 9.19D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcw114\Desktop\2017comlab\exercise 2\exo_PS_opt_B3LYP_01_ex2_3001.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999967 0.003633 -0.007055 0.001554 Ang= 0.93 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=164757679. 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) = -500.485368659 A.U. after 12 cycles NFock= 12 Conv=0.68D-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 -0.006644755 -0.004181905 0.003669085 2 6 -0.004059731 0.004516923 0.001495221 3 6 0.002314706 -0.001878776 -0.001397538 4 6 0.000800625 -0.002174597 0.002446776 5 6 0.000237674 0.002465786 0.002839109 6 6 0.001823407 0.001526656 -0.002125419 7 1 0.001166219 0.001386669 -0.000471189 8 1 0.001104623 -0.001417249 -0.000451342 9 1 -0.002702823 -0.000219040 0.000003214 10 1 0.000851500 0.000857601 -0.000995000 11 1 0.000644909 -0.000810946 -0.001187704 12 1 -0.002740268 0.000260694 0.000305384 13 1 -0.002412043 0.000303120 -0.000506170 14 1 -0.002631477 -0.000629521 -0.000746138 15 6 -0.008687537 0.000015149 -0.006888358 16 6 0.004397805 0.008806126 0.009316047 17 6 0.004136009 -0.010096880 0.009355075 18 1 0.004524620 0.000106372 0.000354303 19 1 0.002727575 -0.002403895 -0.006790519 20 1 0.000886936 0.003092553 -0.005779318 21 1 0.002082153 0.000139538 0.003736567 22 8 0.000930119 0.009299888 -0.002975197 23 8 0.001249754 -0.008964266 -0.003206891 ------------------------------------------------------------------- Cartesian Forces: Max 0.010096880 RMS 0.003892237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005351491 RMS 0.001400626 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.05D-02 DEPred=-9.84D-03 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 3.89D-01 DXNew= 5.0454D-01 1.1683D+00 Trust test= 1.07D+00 RLast= 3.89D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00962 0.01290 0.01795 0.02099 0.02180 Eigenvalues --- 0.02278 0.02362 0.02497 0.02804 0.03096 Eigenvalues --- 0.03279 0.03447 0.03757 0.03998 0.04209 Eigenvalues --- 0.04333 0.04785 0.05018 0.05415 0.05667 Eigenvalues --- 0.05876 0.06076 0.06289 0.06626 0.07046 Eigenvalues --- 0.07080 0.07360 0.07783 0.08347 0.09113 Eigenvalues --- 0.09556 0.10641 0.10877 0.12245 0.12949 Eigenvalues --- 0.13782 0.15231 0.15409 0.15700 0.18205 Eigenvalues --- 0.20948 0.24672 0.27692 0.27812 0.30184 Eigenvalues --- 0.31305 0.32372 0.32511 0.32535 0.33075 Eigenvalues --- 0.33792 0.33950 0.34757 0.34759 0.35338 Eigenvalues --- 0.35348 0.36184 0.36996 0.39287 0.39671 Eigenvalues --- 0.44016 0.44732 0.50657 RFO step: Lambda=-2.13589031D-03 EMin= 9.62162707D-03 Quartic linear search produced a step of 0.65484. Iteration 1 RMS(Cart)= 0.02958053 RMS(Int)= 0.00107004 Iteration 2 RMS(Cart)= 0.00070658 RMS(Int)= 0.00074568 Iteration 3 RMS(Cart)= 0.00000083 RMS(Int)= 0.00074568 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66217 -0.00163 -0.02542 0.01668 -0.00853 2.65365 R2 2.61978 0.00218 0.01971 -0.01278 0.00713 2.62690 R3 2.05508 0.00039 0.00255 -0.00074 0.00181 2.05689 R4 2.61949 0.00235 0.01937 -0.01275 0.00663 2.62612 R5 2.05505 0.00042 0.00258 -0.00065 0.00193 2.05698 R6 2.85813 0.00076 0.00755 -0.00179 0.00553 2.86366 R7 2.05868 -0.00014 -0.00131 0.00066 -0.00065 2.05804 R8 4.29628 0.00378 0.09094 -0.01190 0.07904 4.37531 R9 2.93218 0.00137 0.01410 0.00222 0.01586 2.94803 R10 2.08108 -0.00152 -0.01188 0.00421 -0.00767 2.07341 R11 2.07646 -0.00134 -0.01217 0.00383 -0.00834 2.06812 R12 2.85701 0.00107 0.00703 -0.00192 0.00488 2.86190 R13 2.08109 -0.00152 -0.01182 0.00418 -0.00764 2.07345 R14 2.07581 -0.00152 -0.01274 0.00470 -0.00816 2.06765 R15 2.05870 -0.00015 -0.00132 0.00059 -0.00073 2.05797 R16 4.24884 0.00189 0.05610 0.00045 0.05601 4.30485 R17 4.52263 0.00414 0.09483 0.08143 0.17686 4.69949 R18 4.38718 0.00111 0.03850 0.01986 0.05832 4.44550 R19 4.40229 0.00168 0.04753 0.02339 0.07093 4.47322 R20 2.07143 -0.00002 -0.00149 0.00385 0.00246 2.07389 R21 2.07084 0.00096 -0.00287 0.00748 0.00461 2.07545 R22 2.71096 -0.00462 -0.02342 0.00074 -0.02291 2.68805 R23 2.71252 -0.00458 -0.02272 -0.00047 -0.02341 2.68911 R24 2.61362 0.00177 0.00502 0.00245 0.00803 2.62165 R25 2.02505 0.00167 -0.00013 0.00824 0.00819 2.03324 R26 2.65252 -0.00511 -0.01068 -0.00600 -0.01643 2.63609 R27 2.02754 0.00172 0.00143 0.00616 0.00760 2.03513 R28 2.65221 -0.00535 -0.01129 -0.00604 -0.01724 2.63497 A1 2.06278 0.00000 -0.00082 0.00250 0.00130 2.06409 A2 2.08237 0.00142 0.00388 0.00778 0.01122 2.09359 A3 2.11846 -0.00163 -0.00561 -0.01485 -0.02058 2.09788 A4 2.06066 0.00048 -0.00206 0.00603 0.00342 2.06408 A5 2.08156 0.00118 0.00329 0.00855 0.01156 2.09311 A6 2.11784 -0.00184 -0.00608 -0.01404 -0.02014 2.09769 A7 2.10731 -0.00061 -0.00661 -0.00641 -0.01323 2.09408 A8 2.09835 -0.00062 -0.01151 -0.00478 -0.01742 2.08093 A9 1.70326 0.00193 0.03454 -0.00475 0.02926 1.73252 A10 2.00651 0.00073 0.00496 0.00918 0.01348 2.01998 A11 1.65006 -0.00133 -0.00595 -0.00635 -0.01191 1.63815 A12 1.71062 0.00059 0.00581 0.01671 0.02321 1.73383 A13 1.96616 -0.00020 -0.00621 0.00518 -0.00123 1.96493 A14 1.88021 0.00005 0.00235 -0.00149 0.00093 1.88114 A15 1.91255 0.00007 -0.00551 0.00113 -0.00436 1.90819 A16 1.91768 -0.00029 0.00438 -0.01079 -0.00646 1.91122 A17 1.93666 0.00030 0.00441 0.00392 0.00843 1.94509 A18 1.84589 0.00007 0.00106 0.00160 0.00268 1.84857 A19 1.96576 0.00002 -0.00646 0.00364 -0.00299 1.96277 A20 1.91756 -0.00015 0.00422 -0.00796 -0.00381 1.91376 A21 1.93990 0.00014 0.00654 0.00070 0.00733 1.94724 A22 1.88311 0.00000 0.00394 -0.00425 -0.00013 1.88298 A23 1.90851 -0.00007 -0.00802 0.00413 -0.00396 1.90456 A24 1.84421 0.00006 0.00019 0.00356 0.00374 1.84794 A25 2.10904 -0.00064 -0.00587 -0.00993 -0.01635 2.09269 A26 2.09621 -0.00037 -0.01277 -0.00414 -0.01774 2.07847 A27 1.70200 0.00241 0.03441 0.00482 0.03897 1.74097 A28 1.56652 0.00133 0.02504 0.00270 0.02861 1.59513 A29 2.00887 0.00043 0.00636 0.00916 0.01479 2.02366 A30 1.65745 -0.00124 0.00003 -0.00314 -0.00268 1.65477 A31 2.09902 -0.00087 -0.00581 -0.00528 -0.01174 2.08728 A32 1.69961 0.00022 -0.00207 0.01096 0.00941 1.70902 A33 1.38780 0.00094 0.00897 0.01585 0.02556 1.41336 A34 2.17031 0.00003 0.00073 -0.00229 -0.00170 2.16861 A35 2.16706 -0.00034 -0.00079 -0.00441 -0.00542 2.16164 A36 1.97325 -0.00289 -0.03286 -0.02138 -0.05418 1.91907 A37 1.90093 0.00066 0.00245 0.01121 0.01409 1.91502 A38 1.90139 0.00060 0.00289 0.01411 0.01736 1.91874 A39 1.90277 0.00086 0.00809 0.00854 0.01607 1.91884 A40 1.90364 0.00086 0.00891 0.00475 0.01329 1.91693 A41 1.87965 0.00004 0.01344 -0.01736 -0.00487 1.87478 A42 1.87743 0.00008 -0.00278 -0.00362 -0.00626 1.87117 A43 1.80767 0.00203 0.01601 0.01650 0.03242 1.84008 A44 2.29126 -0.00328 -0.03422 -0.02425 -0.05974 2.23151 A45 1.90948 -0.00114 -0.00313 -0.00457 -0.00850 1.90098 A46 1.97700 0.00314 0.02145 0.00232 0.01970 1.99670 A47 1.86255 -0.00054 -0.01281 0.00971 -0.00321 1.85935 A48 1.49119 0.00176 0.03488 0.01479 0.05022 1.54141 A49 1.81197 0.00205 0.01884 0.01420 0.03287 1.84484 A50 2.29562 -0.00283 -0.03112 -0.02983 -0.06154 2.23408 A51 1.91073 -0.00112 -0.00206 -0.00582 -0.00836 1.90236 A52 1.96701 0.00254 0.01516 0.01695 0.02811 1.99512 A53 1.05488 -0.00005 -0.00447 -0.00199 -0.00642 1.04846 A54 1.79068 -0.00041 0.00695 -0.00075 0.00617 1.79685 A55 1.79443 -0.00016 0.00903 -0.00541 0.00347 1.79790 A56 1.86147 0.00113 -0.00472 0.01310 0.00832 1.86979 A57 1.86160 0.00102 -0.00458 0.01265 0.00810 1.86970 D1 -0.01350 0.00015 -0.00867 0.01991 0.01119 -0.00231 D2 -2.92887 0.00125 0.01769 0.01917 0.03775 -2.89112 D3 2.91984 -0.00115 -0.02340 -0.00595 -0.03034 2.88950 D4 0.00447 -0.00005 0.00296 -0.00669 -0.00378 0.00070 D5 -0.58866 -0.00104 -0.02345 -0.01384 -0.03707 -0.62573 D6 2.96265 0.00052 0.01322 -0.00205 0.00994 2.97259 D7 1.16359 -0.00115 -0.00298 -0.01695 -0.02024 1.14335 D8 1.60633 -0.00142 -0.01487 -0.02263 -0.03784 1.56849 D9 2.76570 -0.00010 -0.00948 0.00969 0.00058 2.76628 D10 0.03383 0.00145 0.02719 0.02149 0.04758 0.08141 D11 -1.76523 -0.00022 0.01099 0.00658 0.01740 -1.74783 D12 -1.32249 -0.00049 -0.00089 0.00091 -0.00019 -1.32268 D13 0.60646 0.00077 0.03427 -0.01844 0.01585 0.62231 D14 -2.95091 -0.00046 -0.00496 -0.02194 -0.02562 -2.97653 D15 -1.13738 0.00129 0.02103 -0.00638 0.01517 -1.12221 D16 -2.76630 0.00006 0.00839 -0.01454 -0.00646 -2.77276 D17 -0.04048 -0.00117 -0.03084 -0.01804 -0.04793 -0.08841 D18 1.77305 0.00058 -0.00485 -0.00249 -0.00714 1.76591 D19 -0.56725 -0.00050 -0.02475 0.00950 -0.01501 -0.58226 D20 1.55059 -0.00096 -0.02155 -0.00178 -0.02322 1.52737 D21 -2.73232 -0.00081 -0.02185 -0.00011 -0.02181 -2.75413 D22 2.96949 0.00096 0.01555 0.01574 0.03178 3.00128 D23 -1.19585 0.00050 0.01875 0.00447 0.02357 -1.17229 D24 0.80442 0.00065 0.01845 0.00614 0.02498 0.82940 D25 1.20632 0.00082 0.01110 -0.00138 0.00940 1.21572 D26 -2.95902 0.00037 0.01431 -0.01265 0.00118 -2.95784 D27 -0.95875 0.00051 0.01400 -0.01098 0.00259 -0.95616 D28 0.99945 -0.00117 -0.01286 -0.00635 -0.01931 0.98014 D29 -1.30622 0.00132 0.01053 0.01867 0.02909 -1.27713 D30 3.01737 -0.00173 -0.01177 -0.00244 -0.01510 3.00227 D31 -1.12743 -0.00061 -0.01078 0.00237 -0.00831 -1.13574 D32 2.85008 0.00188 0.01261 0.02739 0.04009 2.89018 D33 0.89049 -0.00117 -0.00969 0.00627 -0.00410 0.88640 D34 3.13077 -0.00119 -0.01562 -0.00839 -0.02331 3.10746 D35 0.82509 0.00130 0.00777 0.01663 0.02509 0.85019 D36 -1.13450 -0.00175 -0.01454 -0.00449 -0.01910 -1.15359 D37 -0.00451 -0.00018 -0.00416 -0.00244 -0.00677 -0.01128 D38 2.09520 -0.00027 -0.00046 -0.01095 -0.01152 2.08368 D39 -2.15308 -0.00021 0.00616 -0.01104 -0.00488 -2.15796 D40 -2.10089 0.00009 -0.00610 0.00350 -0.00270 -2.10359 D41 -0.00118 0.00000 -0.00241 -0.00501 -0.00745 -0.00863 D42 2.03373 0.00006 0.00422 -0.00510 -0.00081 2.03291 D43 2.14718 0.00001 -0.01261 0.00578 -0.00704 2.14014 D44 -2.03629 -0.00009 -0.00892 -0.00273 -0.01179 -2.04808 D45 -0.00138 -0.00003 -0.00229 -0.00282 -0.00515 -0.00654 D46 1.76859 0.00023 0.00132 0.00782 0.00893 1.77752 D47 -0.41362 0.00022 0.01014 -0.00239 0.00772 -0.40590 D48 -2.49241 0.00037 0.00196 0.00748 0.00931 -2.48310 D49 0.56794 0.00098 0.02719 0.00465 0.03165 0.59959 D50 -2.96405 -0.00066 -0.01125 -0.00928 -0.02089 -2.98494 D51 -1.20913 -0.00095 -0.01243 0.00303 -0.00903 -1.21816 D52 -1.35257 0.00035 0.00107 0.01358 0.01431 -1.33826 D53 -1.55149 0.00116 0.02325 0.01525 0.03839 -1.51310 D54 1.19970 -0.00048 -0.01520 0.00132 -0.01415 1.18556 D55 2.95462 -0.00077 -0.01637 0.01363 -0.00229 2.95233 D56 2.81119 0.00053 -0.00288 0.02418 0.02105 2.83224 D57 2.73393 0.00113 0.02502 0.01119 0.03609 2.77002 D58 -0.79806 -0.00052 -0.01342 -0.00274 -0.01644 -0.81450 D59 0.95686 -0.00080 -0.01460 0.00957 -0.00459 0.95227 D60 0.81343 0.00050 -0.00110 0.02012 0.01875 0.83218 D61 0.41838 -0.00001 -0.00500 0.00802 0.00292 0.42130 D62 -1.76271 -0.00008 0.00443 -0.00009 0.00447 -1.75823 D63 2.49776 -0.00008 0.00361 0.00098 0.00458 2.50234 D64 -1.00456 0.00115 0.00925 0.00500 0.01378 -0.99077 D65 -3.02533 0.00145 0.00647 0.00397 0.01084 -3.01448 D66 1.12541 0.00068 0.00906 -0.00494 0.00390 1.12931 D67 -0.89536 0.00098 0.00628 -0.00598 0.00096 -0.89440 D68 -3.13070 0.00092 0.01523 0.00558 0.02002 -3.11068 D69 1.13171 0.00122 0.01246 0.00454 0.01708 1.14879 D70 -0.45253 0.00009 0.00900 -0.00659 0.00241 -0.45011 D71 1.25316 0.00012 0.01504 -0.01276 0.00211 1.25527 D72 0.45074 -0.00026 -0.01104 0.00340 -0.00762 0.44313 D73 -1.24858 0.00014 -0.01355 0.00164 -0.01188 -1.26046 D74 2.59609 -0.00004 -0.00071 0.00444 0.00360 2.59970 D75 -2.60285 -0.00018 -0.00322 0.00156 -0.00172 -2.60457 D76 -1.56910 -0.00040 -0.01087 0.00911 -0.00187 -1.57097 D77 -0.48486 -0.00053 -0.01338 0.00623 -0.00719 -0.49205 D78 0.47667 0.00036 0.00806 0.00255 0.01050 0.48716 D79 1.56091 0.00023 0.00555 -0.00032 0.00518 1.56609 D80 2.00489 -0.00004 -0.01026 -0.01738 -0.02786 1.97703 D81 -2.11784 -0.00265 -0.04420 -0.03113 -0.07566 -2.19350 D82 -0.05464 -0.00114 -0.02226 -0.03057 -0.05361 -0.10825 D83 -2.00266 0.00007 0.01189 0.01825 0.03033 -1.97233 D84 2.11922 0.00272 0.04499 0.03256 0.07782 2.19704 D85 0.05657 0.00120 0.02360 0.02957 0.05399 0.11057 D86 0.00137 -0.00016 0.00100 0.00170 0.00267 0.00405 D87 1.72786 0.00055 0.02472 0.01846 0.04125 1.76911 D88 -1.94922 -0.00175 -0.01348 -0.01690 -0.02987 -1.97909 D89 -1.71001 -0.00016 -0.01497 -0.04203 -0.05481 -1.76481 D90 0.01648 0.00055 0.00874 -0.02527 -0.01623 0.00025 D91 2.62259 -0.00175 -0.02946 -0.06063 -0.08735 2.53524 D92 1.95387 0.00169 0.01674 0.01688 0.03312 1.98699 D93 -2.60283 0.00241 0.04046 0.03364 0.07170 -2.53114 D94 0.00327 0.00011 0.00226 -0.00172 0.00058 0.00385 D95 1.96057 -0.00018 -0.01255 -0.01569 -0.02881 1.93176 D96 -0.03735 -0.00080 -0.01599 -0.01781 -0.03409 -0.07143 D97 -2.75857 0.00253 0.02450 0.03791 0.06548 -2.69309 D98 -1.95139 0.00071 0.01859 0.00484 0.02414 -1.92725 D99 0.03220 0.00063 0.01243 0.02048 0.03314 0.06534 D100 2.74687 -0.00275 -0.03071 -0.02188 -0.05538 2.69149 Item Value Threshold Converged? Maximum Force 0.005351 0.000450 NO RMS Force 0.001401 0.000300 NO Maximum Displacement 0.120953 0.001800 NO RMS Displacement 0.029573 0.001200 NO Predicted change in Energy=-2.622315D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.116763 0.699853 -0.648064 2 6 0 -2.128786 -0.704328 -0.641094 3 6 0 -1.173282 -1.366802 0.120060 4 6 0 -0.721719 -0.783266 1.443675 5 6 0 -0.717721 0.776758 1.440406 6 6 0 -1.151460 1.353627 0.108996 7 1 0 -2.683601 1.244464 -1.400949 8 1 0 -2.704587 -1.246182 -1.389224 9 1 0 -1.066602 -2.445807 0.017936 10 1 0 -1.406008 -1.146225 2.220757 11 1 0 -1.406192 1.149105 2.209344 12 1 0 -1.025530 2.428995 -0.008098 13 1 0 0.266733 1.177008 1.700839 14 1 0 0.263422 -1.185390 1.699629 15 6 0 2.424250 0.010789 0.329405 16 6 0 0.723525 0.694942 -1.004547 17 6 0 0.733823 -0.692336 -1.006321 18 1 0 2.288411 0.007770 1.418419 19 1 0 0.436386 1.354144 -1.804962 20 1 0 0.457009 -1.356469 -1.807643 21 1 0 3.495030 0.017983 0.085272 22 8 0 1.805765 -1.139281 -0.234676 23 8 0 1.792674 1.154177 -0.235173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404250 0.000000 3 C 2.398173 1.389681 0.000000 4 C 2.919103 2.516412 1.515382 0.000000 5 C 2.514943 2.918452 2.558456 1.560033 0.000000 6 C 1.390097 2.398537 2.720539 2.555847 1.514450 7 H 1.088459 2.164022 3.378349 4.006564 3.486650 8 H 2.163772 1.088509 2.153458 3.488750 4.005837 9 H 3.382539 2.143666 1.089065 2.217143 3.539784 10 H 3.484725 2.984605 2.125028 1.097200 2.186447 11 H 2.978509 3.475968 3.278588 2.188335 1.097223 12 H 2.142494 3.381653 3.800833 3.538159 2.218738 13 H 3.380248 3.842211 3.323172 2.210394 1.094155 14 H 3.838109 3.381281 2.142911 1.094403 2.209042 15 C 4.695855 4.709925 3.857955 3.430633 3.419505 16 C 2.862576 3.197770 3.018842 3.204313 2.839310 17 C 3.192551 2.885838 2.315316 2.851202 3.201827 18 H 4.914762 4.925475 3.944427 3.112436 3.103008 19 H 2.878382 3.488840 3.701390 4.057508 3.492528 20 H 3.492476 2.910749 2.524677 3.505571 4.059614 21 H 5.700435 5.716349 4.869494 4.502025 4.489922 22 O 4.351958 3.979328 3.008708 3.054797 3.584005 23 O 3.957346 4.358515 3.908761 3.590875 3.041725 6 7 8 9 10 6 C 0.000000 7 H 2.153905 0.000000 8 H 3.378739 2.490763 0.000000 9 H 3.801473 4.271536 2.470262 0.000000 10 H 3.282314 4.523758 3.837742 2.580025 0.000000 11 H 2.125601 3.830807 4.513638 4.223859 2.295358 12 H 1.089030 2.468268 4.270091 4.875045 4.230219 13 H 2.139259 4.281367 4.924336 4.211263 2.909603 14 H 3.313399 4.919626 4.284132 2.487108 1.749315 15 C 3.825898 5.532289 5.553255 4.279945 4.425694 16 C 2.278029 3.473848 3.958269 3.756905 4.281050 17 C 2.997364 3.947875 3.503716 2.713907 3.898580 18 H 3.919009 5.848004 5.863897 4.386058 3.952744 19 H 2.486864 3.147948 4.098810 4.474546 5.084553 20 H 3.688536 4.098010 3.191070 2.615490 4.443314 21 H 4.834706 6.472140 6.496731 5.184909 5.471366 22 O 3.883025 5.215060 4.657004 3.165647 4.042856 23 O 2.970885 4.626470 5.226750 4.604281 4.642737 11 12 13 14 15 11 H 0.000000 12 H 2.588450 0.000000 13 H 1.748723 2.481508 0.000000 14 H 2.915010 4.200180 2.362400 0.000000 15 C 4.416131 4.226418 2.809943 2.824454 0.000000 16 C 3.882145 2.656886 2.785706 3.325645 2.267148 17 C 4.279144 3.719474 3.322851 2.790439 2.266295 18 H 3.946935 4.345053 2.352458 2.367128 1.097457 19 H 4.421740 2.553669 3.514371 4.331433 3.211189 20 H 5.087789 4.445899 4.331761 3.516774 3.210359 21 H 5.460137 5.124174 3.791477 3.807565 1.098282 22 O 4.639678 4.560720 3.388220 2.474366 1.422453 23 O 4.025969 3.101451 2.465189 3.399360 1.423016 16 17 18 19 20 16 C 0.000000 17 C 1.387318 0.000000 18 H 2.965103 2.964162 0.000000 19 H 1.075946 2.216840 3.953847 0.000000 20 H 2.219072 1.076947 3.952550 2.710693 0.000000 21 H 3.054050 3.052932 1.798142 3.835834 3.834295 22 O 2.264580 1.394366 2.069153 3.249334 2.083396 23 O 1.394960 2.263945 2.072286 2.084165 3.249616 21 22 23 21 H 0.000000 22 O 2.072496 0.000000 23 O 2.071627 2.293495 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 2.101886 -0.725936 -0.702527 2 6 0 2.123864 0.678034 -0.719984 3 6 0 1.197288 1.360397 0.059149 4 6 0 0.783361 0.802704 1.406007 5 6 0 0.768438 -0.757079 1.429581 6 6 0 1.156252 -1.359591 0.095363 7 1 0 2.641073 -1.287413 -1.463291 8 1 0 2.679699 1.202850 -1.494883 9 1 0 1.094952 2.438289 -0.058061 10 1 0 1.494154 1.173622 2.155033 11 1 0 1.478052 -1.121510 2.182931 12 1 0 1.019257 -2.435814 0.000689 13 1 0 -0.210131 -1.145503 1.727415 14 1 0 -0.190466 1.216446 1.685645 15 6 0 -2.401396 0.013458 0.404183 16 6 0 -0.748071 -0.705830 -0.970263 17 6 0 -0.748793 0.681259 -0.995473 18 1 0 -2.231500 0.033866 1.488217 19 1 0 -0.490722 -1.380592 -1.767840 20 1 0 -0.492609 1.329667 -1.816297 21 1 0 -3.479321 0.010140 0.193732 22 8 0 -1.792915 1.149177 -0.198531 23 8 0 -1.795761 -1.143995 -0.160158 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9154734 1.0222892 0.9572267 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 652.0110998382 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= 1.02D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcw114\Desktop\2017comlab\exercise 2\exo_PS_opt_B3LYP_01_ex2_3001.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999970 0.005129 -0.005571 0.001461 Ang= 0.88 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=164757679. 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) = -500.488437095 A.U. after 12 cycles NFock= 12 Conv=0.70D-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 -0.000029520 0.001677767 0.000180164 2 6 0.001324447 -0.001626866 -0.000247415 3 6 -0.000405092 0.000649732 -0.000713687 4 6 0.000623607 0.000941609 -0.001432048 5 6 0.000865731 -0.000844896 -0.001462310 6 6 -0.000586001 -0.000072699 -0.001730504 7 1 -0.000066289 -0.000256164 -0.000050669 8 1 -0.000132728 0.000211597 0.000064343 9 1 -0.000378565 -0.000051010 0.000508499 10 1 -0.000515802 -0.000061526 0.000734790 11 1 -0.000646575 -0.000073294 0.000527859 12 1 -0.000877896 0.000236452 0.001256646 13 1 0.000568451 0.000166268 0.000842214 14 1 0.000440178 -0.000440393 0.000539905 15 6 -0.000212351 0.000147607 -0.000163592 16 6 -0.001167727 0.002903052 0.003598435 17 6 -0.000929267 -0.003929630 0.002959241 18 1 -0.000050870 0.000247338 0.000661309 19 1 0.001195729 -0.000316113 -0.001711189 20 1 0.000419144 0.000628367 -0.000773441 21 1 0.000339315 -0.000078567 -0.000276792 22 8 -0.000058001 -0.001004751 -0.001860048 23 8 0.000280079 0.000946121 -0.001451709 ------------------------------------------------------------------- Cartesian Forces: Max 0.003929630 RMS 0.001120645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002690839 RMS 0.000400975 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 Update second derivatives using D2CorX and points 2 3 DE= -3.07D-03 DEPred=-2.62D-03 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 3.94D-01 DXNew= 8.4853D-01 1.1807D+00 Trust test= 1.17D+00 RLast= 3.94D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00960 0.01295 0.01797 0.02103 0.02151 Eigenvalues --- 0.02205 0.02322 0.02400 0.02794 0.03003 Eigenvalues --- 0.03260 0.03490 0.03785 0.04018 0.04283 Eigenvalues --- 0.04446 0.04849 0.05038 0.05448 0.05807 Eigenvalues --- 0.05831 0.06037 0.06252 0.06652 0.06992 Eigenvalues --- 0.07241 0.07340 0.07735 0.08300 0.09020 Eigenvalues --- 0.09511 0.10494 0.10720 0.11972 0.13070 Eigenvalues --- 0.13667 0.15132 0.15258 0.15740 0.18252 Eigenvalues --- 0.21024 0.24578 0.27656 0.27874 0.30232 Eigenvalues --- 0.31309 0.32352 0.32511 0.32663 0.33047 Eigenvalues --- 0.33709 0.33944 0.34757 0.34759 0.35344 Eigenvalues --- 0.35349 0.36428 0.37002 0.39202 0.39911 Eigenvalues --- 0.44024 0.44730 0.50754 RFO step: Lambda=-2.84447485D-04 EMin= 9.59959248D-03 Quartic linear search produced a step of 0.09926. Iteration 1 RMS(Cart)= 0.00501549 RMS(Int)= 0.00011024 Iteration 2 RMS(Cart)= 0.00005296 RMS(Int)= 0.00009108 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00009108 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65365 0.00101 -0.00085 0.00244 0.00160 2.65525 R2 2.62690 -0.00045 0.00071 -0.00026 0.00045 2.62735 R3 2.05689 -0.00006 0.00018 -0.00017 0.00001 2.05690 R4 2.62612 -0.00066 0.00066 -0.00105 -0.00039 2.62573 R5 2.05698 -0.00008 0.00019 -0.00023 -0.00004 2.05694 R6 2.86366 0.00003 0.00055 -0.00072 -0.00019 2.86347 R7 2.05804 -0.00003 -0.00006 -0.00013 -0.00019 2.05784 R8 4.37531 -0.00096 0.00785 -0.01478 -0.00691 4.36841 R9 2.94803 -0.00031 0.00157 -0.00295 -0.00139 2.94664 R10 2.07341 0.00086 -0.00076 0.00280 0.00204 2.07545 R11 2.06812 0.00063 -0.00083 0.00233 0.00149 2.06961 R12 2.86190 0.00043 0.00048 0.00082 0.00130 2.86319 R13 2.07345 0.00075 -0.00076 0.00243 0.00167 2.07512 R14 2.06765 0.00078 -0.00081 0.00256 0.00172 2.06938 R15 2.05797 0.00000 -0.00007 -0.00003 -0.00010 2.05787 R16 4.30485 -0.00049 0.00556 -0.01072 -0.00527 4.29958 R17 4.69949 0.00063 0.01755 0.01971 0.03734 4.73683 R18 4.44550 0.00004 0.00579 0.00543 0.01120 4.45670 R19 4.47322 0.00010 0.00704 0.00500 0.01203 4.48525 R20 2.07389 0.00070 0.00024 0.00255 0.00280 2.07669 R21 2.07545 0.00039 0.00046 0.00095 0.00141 2.07686 R22 2.68805 0.00103 -0.00227 0.00341 0.00107 2.68911 R23 2.68911 0.00074 -0.00232 0.00236 -0.00003 2.68908 R24 2.62165 0.00269 0.00080 0.00650 0.00740 2.62905 R25 2.03324 0.00068 0.00081 0.00225 0.00310 2.03634 R26 2.63609 -0.00062 -0.00163 -0.00118 -0.00275 2.63334 R27 2.03513 0.00008 0.00075 -0.00005 0.00071 2.03584 R28 2.63497 -0.00090 -0.00171 -0.00210 -0.00377 2.63120 A1 2.06409 -0.00026 0.00013 -0.00105 -0.00095 2.06314 A2 2.09359 -0.00008 0.00111 -0.00176 -0.00069 2.09290 A3 2.09788 0.00037 -0.00204 0.00297 0.00091 2.09879 A4 2.06408 0.00029 0.00034 0.00121 0.00152 2.06560 A5 2.09311 -0.00029 0.00115 -0.00165 -0.00053 2.09258 A6 2.09769 0.00009 -0.00200 0.00242 0.00041 2.09810 A7 2.09408 0.00008 -0.00131 0.00262 0.00130 2.09538 A8 2.08093 -0.00010 -0.00173 0.00054 -0.00125 2.07968 A9 1.73252 0.00014 0.00290 -0.00308 -0.00022 1.73229 A10 2.01998 0.00002 0.00134 -0.00277 -0.00145 2.01853 A11 1.63815 -0.00023 -0.00118 -0.00306 -0.00419 1.63396 A12 1.73383 0.00009 0.00230 0.00529 0.00763 1.74146 A13 1.96493 0.00005 -0.00012 0.00044 0.00030 1.96523 A14 1.88114 0.00003 0.00009 0.00024 0.00034 1.88148 A15 1.90819 0.00011 -0.00043 0.00314 0.00270 1.91089 A16 1.91122 -0.00033 -0.00064 -0.00344 -0.00409 1.90713 A17 1.94509 0.00016 0.00084 0.00083 0.00167 1.94677 A18 1.84857 -0.00003 0.00027 -0.00137 -0.00110 1.84747 A19 1.96277 0.00021 -0.00030 0.00148 0.00117 1.96395 A20 1.91376 -0.00034 -0.00038 -0.00481 -0.00519 1.90856 A21 1.94724 -0.00002 0.00073 -0.00112 -0.00040 1.94683 A22 1.88298 -0.00010 -0.00001 -0.00136 -0.00136 1.88162 A23 1.90456 0.00019 -0.00039 0.00593 0.00552 1.91008 A24 1.84794 0.00005 0.00037 -0.00025 0.00013 1.84807 A25 2.09269 0.00003 -0.00162 0.00117 -0.00047 2.09222 A26 2.07847 0.00008 -0.00176 0.00146 -0.00038 2.07810 A27 1.74097 0.00026 0.00387 -0.00071 0.00313 1.74409 A28 1.59513 0.00000 0.00284 -0.00182 0.00109 1.59622 A29 2.02366 -0.00019 0.00147 -0.00385 -0.00242 2.02124 A30 1.65477 -0.00045 -0.00027 -0.00360 -0.00378 1.65098 A31 2.08728 -0.00028 -0.00117 -0.00431 -0.00559 2.08169 A32 1.70902 0.00038 0.00093 0.00697 0.00788 1.71691 A33 1.41336 0.00053 0.00254 0.00976 0.01239 1.42575 A34 2.16861 -0.00016 -0.00017 -0.00215 -0.00236 2.16624 A35 2.16164 -0.00022 -0.00054 -0.00222 -0.00280 2.15885 A36 1.91907 0.00029 -0.00538 0.00188 -0.00350 1.91556 A37 1.91502 -0.00014 0.00140 0.00094 0.00241 1.91742 A38 1.91874 -0.00012 0.00172 -0.00083 0.00094 1.91969 A39 1.91884 -0.00026 0.00160 -0.00355 -0.00197 1.91688 A40 1.91693 -0.00027 0.00132 -0.00222 -0.00090 1.91603 A41 1.87478 0.00050 -0.00048 0.00379 0.00317 1.87795 A42 1.87117 -0.00023 -0.00062 -0.00109 -0.00170 1.86946 A43 1.84008 0.00080 0.00322 0.00904 0.01226 1.85234 A44 2.23151 -0.00061 -0.00593 -0.00876 -0.01498 2.21653 A45 1.90098 0.00000 -0.00084 0.00089 -0.00007 1.90091 A46 1.99670 0.00007 0.00196 -0.00596 -0.00471 1.99199 A47 1.85935 -0.00018 -0.00032 0.00182 0.00147 1.86082 A48 1.54141 0.00030 0.00499 0.00553 0.01060 1.55201 A49 1.84484 0.00068 0.00326 0.00775 0.01101 1.85585 A50 2.23408 -0.00038 -0.00611 -0.00799 -0.01420 2.21988 A51 1.90236 0.00001 -0.00083 0.00121 0.00031 1.90267 A52 1.99512 -0.00007 0.00279 -0.00200 0.00030 1.99542 A53 1.04846 0.00011 -0.00064 -0.00179 -0.00242 1.04604 A54 1.79685 -0.00013 0.00061 0.00197 0.00256 1.79941 A55 1.79790 -0.00016 0.00034 -0.00086 -0.00053 1.79738 A56 1.86979 -0.00026 0.00083 -0.00349 -0.00264 1.86714 A57 1.86970 -0.00029 0.00080 -0.00339 -0.00255 1.86715 D1 -0.00231 0.00016 0.00111 0.00430 0.00540 0.00309 D2 -2.89112 -0.00026 0.00375 -0.00470 -0.00090 -2.89201 D3 2.88950 0.00035 -0.00301 0.00540 0.00231 2.89181 D4 0.00070 -0.00007 -0.00038 -0.00359 -0.00398 -0.00329 D5 -0.62573 0.00031 -0.00368 0.00234 -0.00132 -0.62705 D6 2.97259 0.00058 0.00099 0.00628 0.00719 2.97978 D7 1.14335 -0.00005 -0.00201 -0.00204 -0.00402 1.13933 D8 1.56849 -0.00003 -0.00376 -0.00379 -0.00764 1.56085 D9 2.76628 0.00019 0.00006 0.00193 0.00202 2.76830 D10 0.08141 0.00046 0.00472 0.00588 0.01053 0.09194 D11 -1.74783 -0.00017 0.00173 -0.00244 -0.00068 -1.74851 D12 -1.32268 -0.00014 -0.00002 -0.00419 -0.00430 -1.32698 D13 0.62231 -0.00045 0.00157 -0.00844 -0.00686 0.61545 D14 -2.97653 -0.00044 -0.00254 -0.00819 -0.01065 -2.98718 D15 -1.12221 -0.00028 0.00151 -0.00363 -0.00211 -1.12432 D16 -2.77276 -0.00009 -0.00064 -0.00003 -0.00069 -2.77344 D17 -0.08841 -0.00008 -0.00476 0.00022 -0.00448 -0.09289 D18 1.76591 0.00008 -0.00071 0.00478 0.00407 1.76998 D19 -0.58226 0.00036 -0.00149 0.00611 0.00463 -0.57763 D20 1.52737 0.00000 -0.00231 0.00224 -0.00006 1.52731 D21 -2.75413 0.00004 -0.00217 0.00238 0.00022 -2.75392 D22 3.00128 0.00039 0.00315 0.00508 0.00827 3.00955 D23 -1.17229 0.00002 0.00234 0.00122 0.00359 -1.16870 D24 0.82940 0.00006 0.00248 0.00135 0.00386 0.83326 D25 1.21572 0.00040 0.00093 0.00117 0.00208 1.21780 D26 -2.95784 0.00003 0.00012 -0.00269 -0.00261 -2.96045 D27 -0.95616 0.00007 0.00026 -0.00256 -0.00233 -0.95848 D28 0.98014 0.00002 -0.00192 0.00132 -0.00061 0.97953 D29 -1.27713 0.00035 0.00289 0.00745 0.01034 -1.26679 D30 3.00227 0.00026 -0.00150 0.00714 0.00561 3.00789 D31 -1.13574 -0.00004 -0.00082 -0.00012 -0.00095 -1.13669 D32 2.89018 0.00030 0.00398 0.00600 0.01001 2.90018 D33 0.88640 0.00021 -0.00041 0.00570 0.00528 0.89167 D34 3.10746 -0.00002 -0.00231 0.00255 0.00027 3.10772 D35 0.85019 0.00031 0.00249 0.00867 0.01122 0.86141 D36 -1.15359 0.00023 -0.00190 0.00837 0.00649 -1.14710 D37 -0.01128 0.00004 -0.00067 -0.00036 -0.00105 -0.01233 D38 2.08368 -0.00018 -0.00114 -0.00440 -0.00554 2.07814 D39 -2.15796 -0.00035 -0.00048 -0.00838 -0.00887 -2.16683 D40 -2.10359 0.00020 -0.00027 0.00140 0.00111 -2.10248 D41 -0.00863 -0.00002 -0.00074 -0.00264 -0.00338 -0.01201 D42 2.03291 -0.00019 -0.00008 -0.00662 -0.00670 2.02621 D43 2.14014 0.00034 -0.00070 0.00472 0.00400 2.14414 D44 -2.04808 0.00012 -0.00117 0.00068 -0.00050 -2.04858 D45 -0.00654 -0.00005 -0.00051 -0.00330 -0.00382 -0.01035 D46 1.77752 0.00015 0.00089 -0.00220 -0.00133 1.77620 D47 -0.40590 -0.00010 0.00077 -0.00563 -0.00487 -0.41078 D48 -2.48310 0.00022 0.00092 -0.00111 -0.00020 -2.48329 D49 0.59959 -0.00029 0.00314 -0.00346 -0.00032 0.59926 D50 -2.98494 -0.00048 -0.00207 -0.00599 -0.00808 -2.99301 D51 -1.21816 -0.00032 -0.00090 -0.00069 -0.00157 -1.21973 D52 -1.33826 -0.00008 0.00142 0.00174 0.00317 -1.33509 D53 -1.51310 0.00007 0.00381 0.00255 0.00635 -1.50676 D54 1.18556 -0.00012 -0.00140 0.00001 -0.00140 1.18415 D55 2.95233 0.00004 -0.00023 0.00532 0.00510 2.95743 D56 2.83224 0.00028 0.00209 0.00775 0.00984 2.84208 D57 2.77002 -0.00003 0.00358 0.00051 0.00408 2.77410 D58 -0.81450 -0.00022 -0.00163 -0.00202 -0.00367 -0.81817 D59 0.95227 -0.00006 -0.00046 0.00328 0.00284 0.95511 D60 0.83218 0.00018 0.00186 0.00571 0.00757 0.83975 D61 0.42130 0.00021 0.00029 0.01107 0.01136 0.43266 D62 -1.75823 -0.00018 0.00044 0.00566 0.00612 -1.75211 D63 2.50234 -0.00019 0.00045 0.00450 0.00495 2.50729 D64 -0.99077 0.00007 0.00137 -0.00003 0.00130 -0.98948 D65 -3.01448 -0.00021 0.00108 -0.00488 -0.00374 -3.01823 D66 1.12931 0.00003 0.00039 0.00013 0.00048 1.12979 D67 -0.89440 -0.00025 0.00009 -0.00472 -0.00456 -0.89896 D68 -3.11068 -0.00019 0.00199 -0.00336 -0.00146 -3.11214 D69 1.14879 -0.00047 0.00170 -0.00822 -0.00650 1.14230 D70 -0.45011 -0.00020 0.00024 -0.01028 -0.01004 -0.46015 D71 1.25527 -0.00030 0.00021 -0.01264 -0.01244 1.24284 D72 0.44313 0.00014 -0.00076 0.00749 0.00674 0.44987 D73 -1.26046 0.00019 -0.00118 0.00501 0.00385 -1.25661 D74 2.59970 0.00004 0.00036 0.00312 0.00347 2.60316 D75 -2.60457 0.00011 -0.00017 0.00142 0.00124 -2.60332 D76 -1.57097 -0.00019 -0.00019 0.00051 0.00033 -1.57064 D77 -0.49205 -0.00012 -0.00071 -0.00119 -0.00189 -0.49394 D78 0.48716 0.00027 0.00104 0.00520 0.00623 0.49339 D79 1.56609 0.00034 0.00051 0.00350 0.00400 1.57009 D80 1.97703 -0.00019 -0.00277 -0.00603 -0.00881 1.96821 D81 -2.19350 -0.00009 -0.00751 -0.00536 -0.01287 -2.20638 D82 -0.10825 -0.00027 -0.00532 -0.00780 -0.01319 -0.12144 D83 -1.97233 0.00019 0.00301 0.00446 0.00747 -1.96486 D84 2.19704 0.00009 0.00772 0.00408 0.01179 2.20883 D85 0.11057 0.00026 0.00536 0.00736 0.01279 0.12336 D86 0.00405 -0.00012 0.00027 -0.00065 -0.00037 0.00368 D87 1.76911 -0.00004 0.00409 0.00473 0.00860 1.77771 D88 -1.97909 -0.00083 -0.00296 -0.01112 -0.01405 -1.99313 D89 -1.76481 -0.00021 -0.00544 -0.01625 -0.02141 -1.78622 D90 0.00025 -0.00013 -0.00161 -0.01088 -0.01244 -0.01219 D91 2.53524 -0.00091 -0.00867 -0.02673 -0.03508 2.50016 D92 1.98699 0.00069 0.00329 0.00977 0.01301 2.00000 D93 -2.53114 0.00077 0.00712 0.01514 0.02198 -2.50916 D94 0.00385 -0.00001 0.00006 -0.00071 -0.00067 0.00319 D95 1.93176 0.00000 -0.00286 -0.00029 -0.00318 1.92858 D96 -0.07143 -0.00014 -0.00338 -0.00401 -0.00741 -0.07885 D97 -2.69309 0.00089 0.00650 0.01964 0.02639 -2.66670 D98 -1.92725 0.00001 0.00240 -0.00143 0.00101 -1.92624 D99 0.06534 0.00015 0.00329 0.00514 0.00846 0.07380 D100 2.69149 -0.00064 -0.00550 -0.01083 -0.01658 2.67491 Item Value Threshold Converged? Maximum Force 0.002691 0.000450 NO RMS Force 0.000401 0.000300 NO Maximum Displacement 0.030227 0.001800 NO RMS Displacement 0.005026 0.001200 NO Predicted change in Energy=-1.648457D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.119499 0.700439 -0.647961 2 6 0 -2.128417 -0.704618 -0.642456 3 6 0 -1.175275 -1.367501 0.120923 4 6 0 -0.721642 -0.783128 1.443345 5 6 0 -0.718592 0.776162 1.439857 6 6 0 -1.153785 1.354489 0.108774 7 1 0 -2.686657 1.243920 -1.401431 8 1 0 -2.705045 -1.246437 -1.389943 9 1 0 -1.074919 -2.447448 0.023528 10 1 0 -1.407569 -1.142513 2.222167 11 1 0 -1.411934 1.143128 2.208264 12 1 0 -1.034517 2.431226 -0.002057 13 1 0 0.264751 1.176986 1.707348 14 1 0 0.262989 -1.186604 1.702483 15 6 0 2.426770 0.010952 0.325191 16 6 0 0.722764 0.697732 -0.997553 17 6 0 0.731761 -0.693474 -0.998308 18 1 0 2.293001 0.009399 1.415954 19 1 0 0.452381 1.344919 -1.815622 20 1 0 0.460594 -1.345991 -1.811517 21 1 0 3.498637 0.016474 0.082423 22 8 0 1.809948 -1.140579 -0.239154 23 8 0 1.799036 1.155997 -0.240267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405096 0.000000 3 C 2.399816 1.389475 0.000000 4 C 2.920366 2.517091 1.515281 0.000000 5 C 2.515405 2.918278 2.558015 1.559297 0.000000 6 C 1.390336 2.398787 2.722102 2.556802 1.515136 7 H 1.088465 2.164365 3.379550 4.007862 3.487836 8 H 2.164192 1.088487 2.153501 3.489422 4.005581 9 H 3.383967 2.142626 1.088964 2.215998 3.539014 10 H 3.484387 2.986209 2.125984 1.098279 2.183578 11 H 2.975675 3.471904 3.273570 2.184506 1.098106 12 H 2.142429 3.382344 3.803323 3.538241 2.217693 13 H 3.385148 3.845682 3.326385 2.210139 1.095068 14 H 3.842104 3.383766 2.145381 1.095190 2.210186 15 C 4.700105 4.711488 3.862200 3.434142 3.423643 16 C 2.863684 3.197173 3.019723 3.199568 2.832777 17 C 3.193027 2.882252 2.311661 2.842901 3.194997 18 H 4.920105 4.929078 3.949924 3.117197 3.107762 19 H 2.897129 3.498205 3.709001 4.065437 3.506109 20 H 3.492652 2.912223 2.531966 3.508365 4.057764 21 H 5.706551 5.719193 4.874662 4.505799 4.494972 22 O 4.358558 3.982893 3.015411 3.060640 3.589775 23 O 3.965938 4.364462 3.917273 3.598412 3.050498 6 7 8 9 10 6 C 0.000000 7 H 2.154679 0.000000 8 H 3.378961 2.490452 0.000000 9 H 3.803711 4.272517 2.469339 0.000000 10 H 3.281137 4.523449 3.839477 2.578280 0.000000 11 H 2.125835 3.829487 4.508797 4.216502 2.285688 12 H 1.088977 2.469314 4.271077 4.878908 4.225867 13 H 2.144572 4.287166 4.928071 4.215031 2.905472 14 H 3.317274 4.923630 4.286712 2.489702 1.750080 15 C 3.830445 5.536116 5.555019 4.289121 4.430706 16 C 2.275242 3.476434 3.960258 3.763832 4.276847 17 C 2.995842 3.949885 3.502968 2.717474 3.892278 18 H 3.924069 5.853092 5.867763 4.395206 3.958674 19 H 2.506623 3.167857 4.106783 4.482986 5.094160 20 H 3.685964 4.096462 3.195138 2.634084 4.449949 21 H 4.841076 6.478141 6.499883 5.195363 5.476551 22 O 3.889747 5.220745 4.660545 3.177950 4.050990 23 O 2.979997 4.634380 5.232608 4.616711 4.650704 11 12 13 14 15 11 H 0.000000 12 H 2.585954 0.000000 13 H 1.750239 2.486620 0.000000 14 H 2.913560 4.204482 2.363596 0.000000 15 C 4.423058 4.236193 2.818568 2.830728 0.000000 16 C 3.877187 2.661588 2.784951 3.324501 2.263837 17 C 4.272077 3.725051 3.322243 2.785174 2.262945 18 H 3.954699 4.352973 2.358383 2.373493 1.098936 19 H 4.439375 2.584559 3.531958 4.338379 3.203242 20 H 5.085344 4.447120 4.334303 3.523159 3.205100 21 H 5.468296 5.136891 3.800683 3.813320 1.099029 22 O 4.646041 4.572197 3.398178 2.482973 1.423017 23 O 4.038044 3.116404 2.479451 3.409032 1.422998 16 17 18 19 20 16 C 0.000000 17 C 1.391236 0.000000 18 H 2.960483 2.959756 0.000000 19 H 1.077587 2.213843 3.951528 0.000000 20 H 2.215418 1.077321 3.951122 2.690926 0.000000 21 H 3.055476 3.054113 1.797752 3.827142 3.830539 22 O 2.266390 1.392373 2.072480 3.241286 2.082133 23 O 1.393502 2.265887 2.074067 2.081084 3.243486 21 22 23 21 H 0.000000 22 O 2.072162 0.000000 23 O 2.071542 2.296602 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 2.104024 -0.728679 -0.702974 2 6 0 2.123174 0.676107 -0.725409 3 6 0 1.200145 1.361109 0.055251 4 6 0 0.785609 0.806100 1.402917 5 6 0 0.771285 -0.752893 1.430212 6 6 0 1.158786 -1.360353 0.097369 7 1 0 2.642460 -1.291105 -1.463579 8 1 0 2.679039 1.198786 -1.501698 9 1 0 1.104407 2.439708 -0.060073 10 1 0 1.499069 1.175196 2.151889 11 1 0 1.486618 -1.110248 2.182829 12 1 0 1.028270 -2.438078 0.011667 13 1 0 -0.205677 -1.140766 1.737250 14 1 0 -0.187155 1.222197 1.685822 15 6 0 -2.403122 0.015002 0.403173 16 6 0 -0.748017 -0.710616 -0.960302 17 6 0 -0.747075 0.680341 -0.988140 18 1 0 -2.233924 0.036709 1.488789 19 1 0 -0.509036 -1.375666 -1.773806 20 1 0 -0.497847 1.314798 -1.822388 21 1 0 -3.482333 0.013116 0.195408 22 8 0 -1.796761 1.150505 -0.203405 23 8 0 -1.802332 -1.145675 -0.159681 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9161905 1.0205480 0.9548776 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 651.7327803007 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= 1.03D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcw114\Desktop\2017comlab\exercise 2\exo_PS_opt_B3LYP_01_ex2_3001.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001276 -0.000422 0.000108 Ang= 0.15 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=164757679. 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) = -500.488677169 A.U. after 12 cycles NFock= 12 Conv=0.29D-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 0.000032578 -0.000370410 -0.000575963 2 6 0.000332548 0.000336877 -0.000461210 3 6 0.001625494 0.000664760 -0.000722652 4 6 -0.000110824 0.000483517 -0.000315644 5 6 0.000194111 -0.000543323 -0.000385620 6 6 0.001712481 -0.000049693 -0.001507623 7 1 -0.000139108 -0.000185081 0.000143775 8 1 -0.000148304 0.000152767 0.000137819 9 1 -0.000120847 -0.000083966 0.000264322 10 1 -0.000065287 -0.000149850 0.000279050 11 1 -0.000136516 0.000120001 0.000207446 12 1 -0.000680747 0.000218979 0.000983913 13 1 -0.000003690 0.000211442 0.000260213 14 1 0.000040732 -0.000263929 0.000148787 15 6 0.001818903 0.000130023 0.001359857 16 6 -0.002603774 0.002192371 0.001665514 17 6 -0.002268106 -0.002521614 0.001452556 18 1 -0.000389852 0.000100275 -0.000259590 19 1 0.000432734 -0.000391844 -0.000630798 20 1 0.000231090 0.000188388 -0.000418178 21 1 -0.000184415 -0.000071528 -0.000213388 22 8 0.000060373 -0.000056803 -0.000844111 23 8 0.000370427 -0.000111359 -0.000568477 ------------------------------------------------------------------- Cartesian Forces: Max 0.002603774 RMS 0.000836665 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001848092 RMS 0.000268962 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 2 3 4 DE= -2.40D-04 DEPred=-1.65D-04 R= 1.46D+00 TightC=F SS= 1.41D+00 RLast= 1.01D-01 DXNew= 1.4270D+00 3.0269D-01 Trust test= 1.46D+00 RLast= 1.01D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00944 0.01059 0.01421 0.01811 0.02111 Eigenvalues --- 0.02191 0.02319 0.02388 0.02784 0.02967 Eigenvalues --- 0.03267 0.03500 0.03792 0.03954 0.04221 Eigenvalues --- 0.04437 0.04866 0.04981 0.05711 0.05777 Eigenvalues --- 0.05934 0.06114 0.06163 0.06610 0.07048 Eigenvalues --- 0.07233 0.07381 0.07550 0.08128 0.09005 Eigenvalues --- 0.09574 0.10485 0.11143 0.11757 0.13105 Eigenvalues --- 0.13686 0.15251 0.15581 0.17374 0.18291 Eigenvalues --- 0.21058 0.24567 0.27568 0.27872 0.30237 Eigenvalues --- 0.31320 0.32330 0.32439 0.32512 0.33088 Eigenvalues --- 0.33708 0.34038 0.34758 0.34765 0.35348 Eigenvalues --- 0.35349 0.36545 0.36998 0.39159 0.40056 Eigenvalues --- 0.43632 0.44731 0.51863 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-5.87777875D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.80259 -0.80259 Iteration 1 RMS(Cart)= 0.00717295 RMS(Int)= 0.00024146 Iteration 2 RMS(Cart)= 0.00015414 RMS(Int)= 0.00016474 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00016474 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65525 -0.00038 0.00128 -0.00323 -0.00199 2.65326 R2 2.62735 0.00029 0.00036 0.00214 0.00248 2.62984 R3 2.05690 -0.00012 0.00001 -0.00041 -0.00040 2.05650 R4 2.62573 0.00021 -0.00031 0.00159 0.00126 2.62698 R5 2.05694 -0.00009 -0.00003 -0.00027 -0.00030 2.05664 R6 2.86347 0.00002 -0.00015 -0.00033 -0.00051 2.86296 R7 2.05784 0.00005 -0.00015 0.00017 0.00001 2.05786 R8 4.36841 -0.00185 -0.00554 -0.03938 -0.04482 4.32359 R9 2.94664 -0.00018 -0.00112 -0.00086 -0.00195 2.94469 R10 2.07545 0.00029 0.00164 0.00071 0.00234 2.07779 R11 2.06961 0.00016 0.00119 -0.00024 0.00093 2.07054 R12 2.86319 0.00019 0.00104 0.00089 0.00193 2.86512 R13 2.07512 0.00027 0.00134 0.00063 0.00197 2.07709 R14 2.06938 0.00025 0.00138 -0.00045 0.00090 2.07027 R15 2.05787 0.00004 -0.00008 0.00012 0.00004 2.05791 R16 4.29958 -0.00123 -0.00423 -0.03154 -0.03596 4.26362 R17 4.73683 -0.00021 0.02997 0.00979 0.03986 4.77669 R18 4.45670 0.00018 0.00899 0.00671 0.01565 4.47235 R19 4.48525 0.00008 0.00965 0.00511 0.01473 4.49998 R20 2.07669 -0.00015 0.00224 -0.00074 0.00151 2.07820 R21 2.07686 -0.00013 0.00113 -0.00069 0.00045 2.07731 R22 2.68911 0.00073 0.00086 0.00165 0.00234 2.69146 R23 2.68908 0.00051 -0.00003 0.00080 0.00060 2.68968 R24 2.62905 0.00139 0.00594 0.00628 0.01249 2.64154 R25 2.03634 0.00028 0.00249 0.00157 0.00420 2.04054 R26 2.63334 0.00044 -0.00221 0.00156 -0.00053 2.63281 R27 2.03584 0.00014 0.00057 0.00097 0.00154 2.03738 R28 2.63120 0.00026 -0.00302 0.00027 -0.00265 2.62855 A1 2.06314 -0.00009 -0.00076 -0.00096 -0.00172 2.06141 A2 2.09290 -0.00010 -0.00056 -0.00053 -0.00110 2.09179 A3 2.09879 0.00023 0.00073 0.00203 0.00276 2.10156 A4 2.06560 0.00014 0.00122 0.00035 0.00156 2.06716 A5 2.09258 -0.00019 -0.00042 -0.00052 -0.00098 2.09161 A6 2.09810 0.00010 0.00033 0.00145 0.00175 2.09985 A7 2.09538 0.00002 0.00105 -0.00028 0.00075 2.09613 A8 2.07968 0.00004 -0.00100 -0.00081 -0.00187 2.07781 A9 1.73229 -0.00008 -0.00018 -0.00022 -0.00045 1.73184 A10 2.01853 -0.00009 -0.00117 -0.00215 -0.00332 2.01522 A11 1.63396 0.00014 -0.00336 0.00204 -0.00127 1.63270 A12 1.74146 0.00001 0.00612 0.00556 0.01170 1.75316 A13 1.96523 -0.00001 0.00024 -0.00106 -0.00083 1.96440 A14 1.88148 0.00005 0.00027 0.00154 0.00182 1.88330 A15 1.91089 -0.00002 0.00217 -0.00130 0.00083 1.91172 A16 1.90713 -0.00004 -0.00328 0.00099 -0.00228 1.90486 A17 1.94677 0.00010 0.00134 0.00174 0.00308 1.94985 A18 1.84747 -0.00008 -0.00088 -0.00194 -0.00282 1.84465 A19 1.96395 0.00005 0.00094 0.00022 0.00114 1.96509 A20 1.90856 -0.00005 -0.00417 -0.00018 -0.00432 1.90424 A21 1.94683 0.00002 -0.00032 0.00111 0.00074 1.94757 A22 1.88162 -0.00006 -0.00109 -0.00037 -0.00145 1.88017 A23 1.91008 0.00006 0.00443 0.00045 0.00486 1.91494 A24 1.84807 -0.00003 0.00010 -0.00139 -0.00129 1.84677 A25 2.09222 0.00002 -0.00038 -0.00103 -0.00141 2.09080 A26 2.07810 0.00016 -0.00030 0.00028 -0.00016 2.07793 A27 1.74409 -0.00010 0.00251 0.00003 0.00251 1.74660 A28 1.59622 -0.00024 0.00087 -0.00205 -0.00111 1.59510 A29 2.02124 -0.00028 -0.00194 -0.00406 -0.00604 2.01520 A30 1.65098 -0.00003 -0.00304 0.00019 -0.00273 1.64826 A31 2.08169 0.00009 -0.00448 0.00045 -0.00431 2.07738 A32 1.71691 0.00033 0.00633 0.01048 0.01670 1.73361 A33 1.42575 0.00042 0.00995 0.01317 0.02332 1.44907 A34 2.16624 -0.00009 -0.00190 -0.00296 -0.00493 2.16131 A35 2.15885 -0.00007 -0.00224 -0.00244 -0.00475 2.15409 A36 1.91556 0.00037 -0.00281 0.00209 -0.00077 1.91480 A37 1.91742 -0.00002 0.00193 0.00104 0.00309 1.92052 A38 1.91969 0.00001 0.00076 -0.00037 0.00045 1.92014 A39 1.91688 -0.00004 -0.00158 0.00023 -0.00133 1.91554 A40 1.91603 -0.00004 -0.00072 0.00182 0.00112 1.91715 A41 1.87795 -0.00030 0.00254 -0.00494 -0.00259 1.87537 A42 1.86946 -0.00012 -0.00137 0.00009 -0.00127 1.86819 A43 1.85234 0.00040 0.00984 0.01154 0.02137 1.87371 A44 2.21653 -0.00036 -0.01202 -0.01308 -0.02579 2.19074 A45 1.90091 -0.00024 -0.00006 -0.00335 -0.00365 1.89726 A46 1.99199 0.00020 -0.00378 -0.00330 -0.00858 1.98341 A47 1.86082 -0.00001 0.00118 0.00267 0.00380 1.86462 A48 1.55201 0.00017 0.00851 0.00829 0.01695 1.56897 A49 1.85585 0.00030 0.00883 0.00930 0.01811 1.87395 A50 2.21988 -0.00011 -0.01140 -0.00993 -0.02156 2.19831 A51 1.90267 -0.00020 0.00025 -0.00176 -0.00165 1.90102 A52 1.99542 0.00006 0.00024 -0.00039 -0.00087 1.99455 A53 1.04604 0.00002 -0.00194 -0.00039 -0.00233 1.04371 A54 1.79941 0.00001 0.00205 0.00208 0.00410 1.80351 A55 1.79738 -0.00004 -0.00042 -0.00002 -0.00045 1.79693 A56 1.86714 0.00035 -0.00212 0.00405 0.00202 1.86916 A57 1.86715 0.00036 -0.00204 0.00466 0.00278 1.86993 D1 0.00309 0.00006 0.00433 0.00201 0.00630 0.00939 D2 -2.89201 -0.00021 -0.00072 -0.00395 -0.00466 -2.89667 D3 2.89181 0.00026 0.00185 0.00463 0.00643 2.89824 D4 -0.00329 -0.00001 -0.00320 -0.00133 -0.00453 -0.00782 D5 -0.62705 0.00011 -0.00106 -0.00341 -0.00446 -0.63151 D6 2.97978 0.00040 0.00577 0.00915 0.01492 2.99470 D7 1.13933 0.00002 -0.00323 -0.00347 -0.00656 1.13277 D8 1.56085 0.00006 -0.00613 -0.00478 -0.01118 1.54968 D9 2.76830 -0.00005 0.00162 -0.00565 -0.00400 2.76429 D10 0.09194 0.00024 0.00845 0.00690 0.01537 0.10731 D11 -1.74851 -0.00014 -0.00055 -0.00571 -0.00611 -1.75461 D12 -1.32698 -0.00010 -0.00345 -0.00702 -0.01073 -1.33771 D13 0.61545 -0.00012 -0.00551 0.00170 -0.00378 0.61167 D14 -2.98718 -0.00021 -0.00855 -0.00673 -0.01524 -3.00242 D15 -1.12432 -0.00024 -0.00169 -0.00051 -0.00219 -1.12651 D16 -2.77344 0.00011 -0.00055 0.00738 0.00684 -2.76660 D17 -0.09289 0.00002 -0.00359 -0.00104 -0.00462 -0.09751 D18 1.76998 -0.00001 0.00326 0.00518 0.00843 1.77840 D19 -0.57763 0.00008 0.00371 -0.00301 0.00069 -0.57694 D20 1.52731 0.00005 -0.00005 -0.00139 -0.00144 1.52587 D21 -2.75392 -0.00002 0.00018 -0.00353 -0.00335 -2.75727 D22 3.00955 0.00013 0.00664 0.00481 0.01144 3.02099 D23 -1.16870 0.00010 0.00288 0.00643 0.00932 -1.15938 D24 0.83326 0.00003 0.00310 0.00429 0.00740 0.84067 D25 1.21780 0.00007 0.00167 -0.00209 -0.00047 1.21733 D26 -2.96045 0.00004 -0.00209 -0.00047 -0.00259 -2.96304 D27 -0.95848 -0.00003 -0.00187 -0.00261 -0.00451 -0.96299 D28 0.97953 0.00005 -0.00049 0.00019 -0.00032 0.97921 D29 -1.26679 0.00011 0.00830 0.00715 0.01551 -1.25128 D30 3.00789 -0.00004 0.00450 0.00387 0.00845 3.01633 D31 -1.13669 0.00002 -0.00076 0.00006 -0.00072 -1.13741 D32 2.90018 0.00008 0.00803 0.00702 0.01511 2.91529 D33 0.89167 -0.00007 0.00424 0.00374 0.00804 0.89971 D34 3.10772 0.00008 0.00021 0.00093 0.00111 3.10883 D35 0.86141 0.00013 0.00900 0.00789 0.01693 0.87834 D36 -1.14710 -0.00001 0.00521 0.00461 0.00987 -1.13723 D37 -0.01233 0.00008 -0.00084 0.00131 0.00045 -0.01188 D38 2.07814 0.00001 -0.00445 0.00087 -0.00356 2.07458 D39 -2.16683 -0.00005 -0.00712 -0.00029 -0.00738 -2.17421 D40 -2.10248 0.00005 0.00089 -0.00063 0.00023 -2.10225 D41 -0.01201 -0.00002 -0.00271 -0.00107 -0.00378 -0.01579 D42 2.02621 -0.00008 -0.00538 -0.00223 -0.00760 2.01861 D43 2.14414 0.00011 0.00321 0.00012 0.00328 2.14742 D44 -2.04858 0.00004 -0.00040 -0.00032 -0.00074 -2.04931 D45 -0.01035 -0.00002 -0.00306 -0.00148 -0.00455 -0.01491 D46 1.77620 0.00001 -0.00106 -0.00360 -0.00469 1.77151 D47 -0.41078 -0.00002 -0.00391 -0.00252 -0.00644 -0.41722 D48 -2.48329 0.00002 -0.00016 -0.00347 -0.00366 -2.48695 D49 0.59926 -0.00015 -0.00026 0.00174 0.00150 0.60076 D50 -2.99301 -0.00032 -0.00648 -0.00933 -0.01575 -3.00876 D51 -1.21973 -0.00001 -0.00126 0.00183 0.00054 -1.21919 D52 -1.33509 0.00009 0.00254 0.00511 0.00776 -1.32733 D53 -1.50676 -0.00008 0.00509 0.00207 0.00715 -1.49961 D54 1.18415 -0.00025 -0.00113 -0.00900 -0.01010 1.17405 D55 2.95743 0.00006 0.00409 0.00215 0.00619 2.96362 D56 2.84208 0.00016 0.00790 0.00544 0.01341 2.85549 D57 2.77410 -0.00004 0.00328 0.00368 0.00694 2.78105 D58 -0.81817 -0.00021 -0.00295 -0.00739 -0.01031 -0.82848 D59 0.95511 0.00009 0.00228 0.00376 0.00598 0.96109 D60 0.83975 0.00020 0.00608 0.00705 0.01321 0.85296 D61 0.43266 0.00003 0.00912 0.00460 0.01372 0.44638 D62 -1.75211 -0.00009 0.00491 0.00320 0.00813 -1.74398 D63 2.50729 -0.00003 0.00398 0.00415 0.00813 2.51542 D64 -0.98948 -0.00003 0.00104 0.00054 0.00152 -0.98796 D65 -3.01823 0.00011 -0.00300 -0.00126 -0.00417 -3.02239 D66 1.12979 -0.00003 0.00039 -0.00047 -0.00014 1.12965 D67 -0.89896 0.00011 -0.00366 -0.00227 -0.00582 -0.90478 D68 -3.11214 -0.00026 -0.00117 -0.00287 -0.00412 -3.11626 D69 1.14230 -0.00013 -0.00521 -0.00466 -0.00980 1.13249 D70 -0.46015 -0.00002 -0.00806 -0.00406 -0.01212 -0.47227 D71 1.24284 -0.00007 -0.00998 -0.00530 -0.01529 1.22755 D72 0.44987 0.00002 0.00541 0.00304 0.00844 0.45831 D73 -1.25661 -0.00002 0.00309 0.00066 0.00377 -1.25285 D74 2.60316 0.00006 0.00278 0.00261 0.00538 2.60855 D75 -2.60332 0.00008 0.00100 0.00249 0.00346 -2.59986 D76 -1.57064 0.00025 0.00027 0.00489 0.00521 -1.56543 D77 -0.49394 0.00026 -0.00152 0.00477 0.00329 -0.49065 D78 0.49339 -0.00013 0.00500 -0.00075 0.00419 0.49759 D79 1.57009 -0.00011 0.00321 -0.00087 0.00227 1.57236 D80 1.96821 -0.00037 -0.00707 -0.01180 -0.01888 1.94934 D81 -2.20638 0.00006 -0.01033 -0.00840 -0.01871 -2.22509 D82 -0.12144 -0.00019 -0.01059 -0.00900 -0.01964 -0.14109 D83 -1.96486 0.00039 0.00599 0.01111 0.01706 -1.94781 D84 2.20883 -0.00005 0.00946 0.00759 0.01700 2.22583 D85 0.12336 0.00019 0.01027 0.00920 0.01950 0.14286 D86 0.00368 -0.00004 -0.00030 -0.00027 -0.00053 0.00315 D87 1.77771 0.00012 0.00690 0.00847 0.01508 1.79279 D88 -1.99313 -0.00028 -0.01127 -0.01161 -0.02281 -2.01595 D89 -1.78622 -0.00033 -0.01718 -0.02134 -0.03805 -1.82427 D90 -0.01219 -0.00017 -0.00998 -0.01260 -0.02244 -0.03463 D91 2.50016 -0.00058 -0.02816 -0.03268 -0.06034 2.43982 D92 2.00000 0.00025 0.01044 0.01158 0.02195 2.02194 D93 -2.50916 0.00042 0.01764 0.02032 0.03756 -2.47160 D94 0.00319 0.00001 -0.00053 0.00025 -0.00034 0.00285 D95 1.92858 -0.00018 -0.00255 -0.00165 -0.00421 1.92437 D96 -0.07885 -0.00014 -0.00595 -0.00607 -0.01201 -0.09086 D97 -2.66670 0.00057 0.02118 0.02618 0.04748 -2.61923 D98 -1.92624 0.00007 0.00081 -0.00140 -0.00058 -1.92682 D99 0.07380 0.00012 0.00679 0.00562 0.01246 0.08625 D100 2.67491 -0.00028 -0.01330 -0.01534 -0.02879 2.64612 Item Value Threshold Converged? Maximum Force 0.001848 0.000450 NO RMS Force 0.000269 0.000300 YES Maximum Displacement 0.036332 0.001800 NO RMS Displacement 0.007214 0.001200 NO Predicted change in Energy=-1.886440D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.119045 0.700216 -0.650553 2 6 0 -2.122682 -0.703818 -0.647080 3 6 0 -1.170717 -1.366419 0.119217 4 6 0 -0.720103 -0.782564 1.442592 5 6 0 -0.718592 0.775695 1.438767 6 6 0 -1.152507 1.355291 0.106658 7 1 0 -2.690067 1.241511 -1.402368 8 1 0 -2.702463 -1.245695 -1.391848 9 1 0 -1.078435 -2.447704 0.028859 10 1 0 -1.408303 -1.140496 2.221828 11 1 0 -1.418210 1.138006 2.205183 12 1 0 -1.045639 2.434587 0.008575 13 1 0 0.261960 1.178498 1.715316 14 1 0 0.262928 -1.188321 1.706278 15 6 0 2.430734 0.010425 0.321398 16 6 0 0.711985 0.702606 -0.983371 17 6 0 0.718917 -0.695221 -0.982357 18 1 0 2.298735 0.011726 1.413184 19 1 0 0.471607 1.328167 -1.830058 20 1 0 0.457492 -1.330142 -1.813567 21 1 0 3.502612 0.012123 0.077555 22 8 0 1.810344 -1.140308 -0.243792 23 8 0 1.804228 1.155367 -0.246429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404043 0.000000 3 C 2.400594 1.390140 0.000000 4 C 2.921803 2.517967 1.515012 0.000000 5 C 2.516391 2.917394 2.556224 1.558264 0.000000 6 C 1.391649 2.397768 2.721800 2.557756 1.516156 7 H 1.088252 2.162566 3.380081 4.008920 3.489376 8 H 2.162513 1.088326 2.155026 3.489740 4.004265 9 H 3.384357 2.142075 1.088972 2.213535 3.536613 10 H 3.484817 2.988588 2.128018 1.099519 2.181897 11 H 2.972887 3.467565 3.268739 2.181167 1.099149 12 H 2.143523 3.382232 3.804672 3.537293 2.214573 13 H 3.390468 3.848448 3.328167 2.210111 1.095542 14 H 3.846430 3.385879 2.146117 1.095683 2.211855 15 C 4.703295 4.709744 3.860961 3.437104 3.428178 16 C 2.850527 3.182210 3.006847 3.184636 2.814009 17 C 3.179838 2.861323 2.287944 2.821132 3.176770 18 H 4.924410 4.930074 3.951041 3.121722 3.112646 19 H 2.914967 3.501248 3.709136 4.072542 3.522359 20 H 3.480446 2.900047 2.527456 3.505588 4.049123 21 H 5.710223 5.716783 4.872588 4.508456 4.500500 22 O 4.358105 3.977670 3.011581 3.061868 3.591321 23 O 3.970208 4.363223 3.917065 3.602862 3.057557 6 7 8 9 10 6 C 0.000000 7 H 2.157359 0.000000 8 H 3.378315 2.487259 0.000000 9 H 3.804512 4.272714 2.469960 0.000000 10 H 3.281513 4.522353 3.839866 2.574241 0.000000 11 H 2.126409 3.826586 4.502218 4.208225 2.278585 12 H 1.089000 2.473527 4.272087 4.882444 4.220336 13 H 2.149361 4.293995 4.931428 4.217836 2.902424 14 H 3.321476 4.928281 4.288965 2.489787 1.749597 15 C 3.833327 5.541620 5.555426 4.294444 4.435589 16 C 2.256212 3.469861 3.952364 3.762269 4.262153 17 C 2.982077 3.943161 3.489490 2.706332 3.871710 18 H 3.927245 5.858998 5.870374 4.401185 3.965306 19 H 2.527717 3.191647 4.109928 4.485020 5.103542 20 H 3.672998 4.085293 3.189090 2.646234 4.449895 21 H 4.845109 6.484663 6.499554 5.199915 5.481197 22 O 3.889642 5.221979 4.657742 3.182557 4.054500 23 O 2.984447 4.641369 5.233292 4.622516 4.656569 11 12 13 14 15 11 H 0.000000 12 H 2.577793 0.000000 13 H 1.750594 2.490089 0.000000 14 H 2.913234 4.209514 2.366836 0.000000 15 C 4.431078 4.249657 2.830368 2.838004 0.000000 16 C 3.859298 2.659503 2.777033 3.318354 2.266194 17 C 4.253051 3.727103 3.316184 2.771252 2.264516 18 H 3.963767 4.362112 2.366663 2.381287 1.099738 19 H 4.459903 2.628073 3.554720 4.345335 3.194274 20 H 5.075467 4.444411 4.334112 3.528070 3.201387 21 H 5.478038 5.153608 3.813728 3.819602 1.099266 22 O 4.648844 4.582598 3.407706 2.489895 1.424258 23 O 4.049050 3.134194 2.495510 3.417828 1.423316 16 17 18 19 20 16 C 0.000000 17 C 1.397844 0.000000 18 H 2.956107 2.955371 0.000000 19 H 1.079809 2.207681 3.948422 0.000000 20 H 2.210443 1.078136 3.950026 2.658398 0.000000 21 H 3.064300 3.061488 1.798117 3.815488 3.827633 22 O 2.269295 1.390969 2.076362 3.225186 2.080970 23 O 1.393223 2.268075 2.075276 2.076925 3.232240 21 22 23 21 H 0.000000 22 O 2.072470 0.000000 23 O 2.072796 2.295684 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 2.104361 -0.729331 -0.702025 2 6 0 2.117774 0.674375 -0.729727 3 6 0 1.195200 1.360790 0.051415 4 6 0 0.782819 0.809478 1.400955 5 6 0 0.770459 -0.748435 1.431648 6 6 0 1.157863 -1.360326 0.099644 7 1 0 2.647487 -1.291268 -1.459345 8 1 0 2.677334 1.195407 -1.504241 9 1 0 1.107544 2.440507 -0.059878 10 1 0 1.497858 1.179154 2.149954 11 1 0 1.491544 -1.099177 2.183408 12 1 0 1.040506 -2.440669 0.028883 13 1 0 -0.203569 -1.137642 1.747876 14 1 0 -0.188528 1.228351 1.686522 15 6 0 -2.407410 0.016048 0.397665 16 6 0 -0.735757 -0.717541 -0.945116 17 6 0 -0.733029 0.679985 -0.974803 18 1 0 -2.240828 0.037647 1.484498 19 1 0 -0.526693 -1.363291 -1.784928 20 1 0 -0.493760 1.294559 -1.827696 21 1 0 -3.486476 0.017140 0.187900 22 8 0 -1.797368 1.149396 -0.212156 23 8 0 -1.807145 -1.145767 -0.164205 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9203116 1.0221614 0.9554556 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 652.0417020967 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= 1.04D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcw114\Desktop\2017comlab\exercise 2\exo_PS_opt_B3LYP_01_ex2_3001.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001229 0.000530 -0.000120 Ang= 0.15 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=164757679. 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) = -500.489037651 A.U. after 13 cycles NFock= 13 Conv=0.31D-08 -V/T= 2.0094 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 -0.001117966 -0.003875764 -0.001915674 2 6 -0.002222357 0.003765560 -0.001302481 3 6 0.006621831 0.000613087 -0.001033756 4 6 -0.001282465 -0.000026351 0.001372045 5 6 -0.001271312 -0.000194682 0.001305485 6 6 0.007209357 -0.000118281 -0.001513171 7 1 -0.000278002 0.000103303 0.000369806 8 1 -0.000183074 -0.000071808 0.000210833 9 1 0.000095441 -0.000072224 -0.000039610 10 1 0.000269804 -0.000027560 -0.000228714 11 1 0.000328634 0.000143051 -0.000100655 12 1 -0.000454983 0.000143113 0.000443205 13 1 -0.000236681 0.000249066 -0.000348830 14 1 -0.000087558 0.000025433 -0.000198935 15 6 0.001216660 0.000091460 0.001067308 16 6 -0.004460034 0.003189474 0.000659820 17 6 -0.004566429 -0.003142797 0.000968592 18 1 -0.000567497 -0.000156088 -0.000770661 19 1 -0.000404163 -0.000206880 0.000582112 20 1 0.000618535 -0.000253449 -0.000142029 21 1 -0.000547728 0.000002559 -0.000202248 22 8 0.000533230 0.000162512 0.000344743 23 8 0.000786759 -0.000342733 0.000472814 ------------------------------------------------------------------- Cartesian Forces: Max 0.007209357 RMS 0.001773362 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003737193 RMS 0.000564418 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 2 3 4 5 DE= -3.60D-04 DEPred=-1.89D-04 R= 1.91D+00 TightC=F SS= 1.41D+00 RLast= 1.67D-01 DXNew= 1.4270D+00 5.0016D-01 Trust test= 1.91D+00 RLast= 1.67D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00038 0.00975 0.01379 0.01816 0.02109 Eigenvalues --- 0.02188 0.02337 0.02384 0.02788 0.02961 Eigenvalues --- 0.03269 0.03514 0.03820 0.03984 0.04264 Eigenvalues --- 0.04410 0.04846 0.05000 0.05639 0.05783 Eigenvalues --- 0.05992 0.06081 0.06441 0.06812 0.07018 Eigenvalues --- 0.07307 0.07444 0.07841 0.08808 0.09266 Eigenvalues --- 0.09758 0.10371 0.11531 0.13127 0.13702 Eigenvalues --- 0.14910 0.15288 0.15652 0.18103 0.19879 Eigenvalues --- 0.22473 0.24653 0.27716 0.28447 0.30707 Eigenvalues --- 0.31561 0.32227 0.32510 0.32875 0.33327 Eigenvalues --- 0.33674 0.34331 0.34757 0.34775 0.35330 Eigenvalues --- 0.35349 0.36994 0.37115 0.39128 0.39693 Eigenvalues --- 0.43599 0.44732 1.31264 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-3.17906793D-04. DidBck=T Rises=F RFO-DIIS coefs: -0.67871 4.45246 -2.77374 Iteration 1 RMS(Cart)= 0.00881050 RMS(Int)= 0.00043863 Iteration 2 RMS(Cart)= 0.00013234 RMS(Int)= 0.00041247 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00041247 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65326 -0.00259 0.00777 -0.00419 0.00348 2.65674 R2 2.62984 0.00248 -0.00291 0.00049 -0.00248 2.62736 R3 2.05650 -0.00006 0.00071 -0.00136 -0.00065 2.05585 R4 2.62698 0.00267 -0.00319 -0.00109 -0.00433 2.62265 R5 2.05664 -0.00001 0.00039 -0.00098 -0.00058 2.05606 R6 2.86296 0.00027 0.00033 -0.00273 -0.00246 2.86049 R7 2.05786 0.00008 -0.00055 0.00054 -0.00002 2.05784 R8 4.32359 -0.00374 0.05608 -0.06007 -0.00377 4.31982 R9 2.94469 -0.00017 -0.00058 -0.00151 -0.00196 2.94273 R10 2.07779 -0.00032 0.00173 0.00201 0.00374 2.08153 R11 2.07054 -0.00035 0.00257 -0.00055 0.00193 2.07247 R12 2.86512 0.00009 0.00036 0.00054 0.00095 2.86607 R13 2.07709 -0.00023 0.00132 0.00181 0.00313 2.08022 R14 2.07027 -0.00028 0.00328 -0.00130 0.00187 2.07214 R15 2.05791 0.00006 -0.00035 0.00039 0.00004 2.05795 R16 4.26362 -0.00284 0.04576 -0.04530 0.00004 4.26366 R17 4.77669 -0.00150 0.03666 0.02635 0.06329 4.83998 R18 4.47235 0.00000 0.00478 0.01912 0.02377 4.49611 R19 4.49998 -0.00028 0.00864 0.01411 0.02263 4.52261 R20 2.07820 -0.00051 0.00521 -0.00263 0.00256 2.08076 R21 2.07731 -0.00049 0.00317 -0.00223 0.00093 2.07824 R22 2.69146 0.00030 -0.00098 0.00618 0.00480 2.69625 R23 2.68968 0.00014 -0.00110 0.00422 0.00269 2.69237 R24 2.64154 0.00179 -0.00043 0.00828 0.00845 2.65000 R25 2.04054 0.00001 0.00155 0.00294 0.00473 2.04527 R26 2.63281 0.00093 -0.00675 0.00615 -0.00029 2.63252 R27 2.03738 0.00011 -0.00063 0.00195 0.00132 2.03870 R28 2.62855 0.00081 -0.00599 0.00347 -0.00224 2.62631 A1 2.06141 0.00009 0.00026 -0.00084 -0.00059 2.06083 A2 2.09179 0.00004 -0.00007 -0.00346 -0.00355 2.08824 A3 2.10156 -0.00008 -0.00211 0.00603 0.00392 2.10548 A4 2.06716 -0.00015 0.00161 0.00237 0.00392 2.07107 A5 2.09161 0.00012 0.00018 -0.00341 -0.00333 2.08827 A6 2.09985 0.00005 -0.00181 0.00436 0.00247 2.10232 A7 2.09613 -0.00018 0.00235 0.00240 0.00464 2.10077 A8 2.07781 0.00014 -0.00033 0.00027 -0.00013 2.07768 A9 1.73184 -0.00013 0.00014 -0.00512 -0.00509 1.72675 A10 2.01522 -0.00014 0.00154 -0.00520 -0.00352 2.01170 A11 1.63270 0.00071 -0.00949 -0.00011 -0.00937 1.62332 A12 1.75316 -0.00020 0.00151 0.01102 0.01251 1.76566 A13 1.96440 -0.00001 0.00222 -0.00136 0.00081 1.96522 A14 1.88330 0.00021 -0.00212 0.00240 0.00029 1.88359 A15 1.91172 -0.00044 0.00610 -0.00362 0.00238 1.91410 A16 1.90486 0.00013 -0.00751 0.00359 -0.00390 1.90095 A17 1.94985 0.00012 -0.00053 0.00515 0.00462 1.95447 A18 1.84465 0.00001 0.00168 -0.00649 -0.00478 1.83987 A19 1.96509 -0.00010 0.00134 0.00191 0.00318 1.96828 A20 1.90424 0.00016 -0.00715 0.00046 -0.00666 1.89758 A21 1.94757 0.00016 -0.00236 0.00303 0.00045 1.94802 A22 1.88017 0.00015 -0.00135 -0.00229 -0.00363 1.87654 A23 1.91494 -0.00035 0.00715 0.00100 0.00812 1.92306 A24 1.84677 -0.00001 0.00252 -0.00474 -0.00223 1.84454 A25 2.09080 -0.00009 0.00106 0.00025 0.00126 2.09206 A26 2.07793 0.00011 -0.00078 0.00309 0.00205 2.07998 A27 1.74660 -0.00036 0.00447 -0.00383 0.00053 1.74713 A28 1.59510 -0.00041 0.00488 -0.00690 -0.00189 1.59321 A29 2.01520 -0.00023 0.00342 -0.01001 -0.00649 2.00871 A30 1.64826 0.00063 -0.00592 -0.00379 -0.00934 1.63892 A31 2.07738 0.00077 -0.00826 -0.00477 -0.01362 2.06376 A32 1.73361 0.00017 -0.00617 0.02178 0.01527 1.74888 A33 1.44907 0.00012 -0.00478 0.02849 0.02415 1.47322 A34 2.16131 -0.00026 0.00173 -0.00495 -0.00348 2.15783 A35 2.15409 -0.00011 0.00023 -0.00345 -0.00343 2.15066 A36 1.91480 0.00030 -0.00843 0.00971 0.00115 1.91595 A37 1.92052 -0.00009 0.00148 0.00226 0.00409 1.92460 A38 1.92014 -0.00001 0.00185 -0.00213 -0.00007 1.92006 A39 1.91554 -0.00008 -0.00322 0.00199 -0.00119 1.91435 A40 1.91715 -0.00013 -0.00438 0.00658 0.00224 1.91939 A41 1.87537 0.00001 0.01313 -0.01892 -0.00635 1.86902 A42 1.86819 -0.00011 -0.00259 -0.00021 -0.00281 1.86538 A43 1.87371 0.00007 -0.00187 0.02389 0.02198 1.89568 A44 2.19074 -0.00007 0.00174 -0.02465 -0.02459 2.16615 A45 1.89726 -0.00041 0.00593 -0.00856 -0.00321 1.89405 A46 1.98341 0.00012 0.00133 -0.00689 -0.00924 1.97418 A47 1.86462 0.00006 -0.00230 0.00546 0.00297 1.86759 A48 1.56897 0.00019 0.00095 0.01099 0.01228 1.58124 A49 1.87395 0.00006 0.00013 0.01812 0.01821 1.89216 A50 2.19831 0.00021 -0.00320 -0.01770 -0.02140 2.17692 A51 1.90102 -0.00039 0.00362 -0.00474 -0.00150 1.89952 A52 1.99455 0.00000 0.00229 0.00073 0.00109 1.99564 A53 1.04371 0.00007 -0.00281 -0.00075 -0.00353 1.04018 A54 1.80351 0.00004 0.00021 0.00644 0.00652 1.81003 A55 1.79693 -0.00004 -0.00071 0.00082 0.00010 1.79703 A56 1.86916 0.00039 -0.01073 0.01378 0.00324 1.87240 A57 1.86993 0.00039 -0.01172 0.01542 0.00403 1.87396 D1 0.00939 -0.00006 0.00439 0.00424 0.00854 0.01793 D2 -2.89667 -0.00013 0.00534 -0.01202 -0.00668 -2.90335 D3 2.89824 0.00014 -0.00439 0.01265 0.00818 2.90643 D4 -0.00782 0.00006 -0.00344 -0.00360 -0.00703 -0.01485 D5 -0.63151 -0.00036 0.00382 0.00235 0.00619 -0.62532 D6 2.99470 0.00016 -0.00509 0.02028 0.01518 3.00988 D7 1.13277 0.00014 -0.00014 -0.00445 -0.00421 1.12856 D8 1.54968 0.00026 -0.00242 -0.00835 -0.01134 1.53833 D9 2.76429 -0.00057 0.01231 -0.00468 0.00768 2.77198 D10 0.10731 -0.00005 0.00341 0.01325 0.01667 0.12398 D11 -1.75461 -0.00007 0.00836 -0.01148 -0.00272 -1.75734 D12 -1.33771 0.00005 0.00607 -0.01539 -0.00985 -1.34756 D13 0.61167 0.00044 -0.01269 -0.00610 -0.01874 0.59294 D14 -3.00242 0.00000 -0.00396 -0.01346 -0.01735 -3.01977 D15 -1.12651 -0.00027 -0.00217 -0.00345 -0.00568 -1.13219 D16 -2.76660 0.00053 -0.01339 0.00915 -0.00420 -2.77080 D17 -0.09751 0.00008 -0.00466 0.00179 -0.00281 -0.10032 D18 1.77840 -0.00019 -0.00287 0.01180 0.00886 1.78727 D19 -0.57694 -0.00048 0.01167 0.00341 0.01507 -0.56187 D20 1.52587 -0.00019 0.00225 0.00866 0.01090 1.53677 D21 -2.75727 -0.00029 0.00623 0.00041 0.00664 -2.75062 D22 3.02099 -0.00013 0.00373 0.00918 0.01296 3.03395 D23 -1.15938 0.00017 -0.00570 0.01443 0.00879 -1.15060 D24 0.84067 0.00006 -0.00171 0.00619 0.00453 0.84520 D25 1.21733 -0.00024 0.00655 -0.00220 0.00426 1.22159 D26 -2.96304 0.00006 -0.00287 0.00305 0.00009 -2.96295 D27 -0.96299 -0.00005 0.00111 -0.00519 -0.00417 -0.96716 D28 0.97921 0.00012 -0.00116 0.00157 0.00038 0.97959 D29 -1.25128 -0.00019 0.00265 0.01505 0.01787 -1.23341 D30 3.01633 -0.00027 0.00139 0.00781 0.00936 3.02570 D31 -1.13741 0.00017 -0.00141 0.00000 -0.00147 -1.13888 D32 2.91529 -0.00015 0.00240 0.01349 0.01603 2.93132 D33 0.89971 -0.00022 0.00114 0.00625 0.00752 0.90723 D34 3.10883 0.00017 -0.00112 0.00360 0.00243 3.11126 D35 0.87834 -0.00014 0.00269 0.01708 0.01993 0.89827 D36 -1.13723 -0.00022 0.00143 0.00984 0.01142 -1.12581 D37 -0.01188 0.00012 -0.00367 0.00190 -0.00180 -0.01368 D38 2.07458 0.00035 -0.00940 0.00055 -0.00882 2.06576 D39 -2.17421 0.00052 -0.01220 -0.00320 -0.01535 -2.18956 D40 -2.10225 -0.00023 0.00270 -0.00268 -0.00004 -2.10229 D41 -0.01579 0.00000 -0.00303 -0.00403 -0.00706 -0.02285 D42 2.01861 0.00018 -0.00583 -0.00778 -0.01360 2.00502 D43 2.14742 -0.00038 0.00558 0.00004 0.00554 2.15296 D44 -2.04931 -0.00015 -0.00015 -0.00131 -0.00148 -2.05079 D45 -0.01491 0.00002 -0.00295 -0.00506 -0.00802 -0.02293 D46 1.77151 -0.00031 0.00419 0.00187 0.00605 1.77755 D47 -0.41722 -0.00006 -0.00271 0.00260 -0.00014 -0.41736 D48 -2.48695 -0.00028 0.00559 -0.00054 0.00499 -2.48196 D49 0.60076 0.00026 -0.00342 -0.00483 -0.00820 0.59256 D50 -3.00876 -0.00015 0.00404 -0.01877 -0.01466 -3.02343 D51 -1.21919 0.00032 -0.00527 0.00193 -0.00341 -1.22260 D52 -1.32733 0.00027 -0.00425 0.00858 0.00448 -1.32284 D53 -1.49961 0.00003 0.00561 -0.00505 0.00056 -1.49905 D54 1.17405 -0.00039 0.01306 -0.01898 -0.00590 1.16815 D55 2.96362 0.00008 0.00376 0.00171 0.00535 2.96897 D56 2.85549 0.00004 0.00478 0.00836 0.01325 2.86873 D57 2.78105 0.00014 -0.00033 0.00128 0.00098 2.78202 D58 -0.82848 -0.00027 0.00712 -0.01265 -0.00548 -0.83396 D59 0.96109 0.00020 -0.00218 0.00804 0.00577 0.96686 D60 0.85296 0.00015 -0.00116 0.01469 0.01366 0.86662 D61 0.44638 -0.00006 0.00848 0.00446 0.01294 0.45931 D62 -1.74398 0.00020 0.00332 -0.00095 0.00237 -1.74162 D63 2.51542 0.00021 0.00008 0.00378 0.00384 2.51927 D64 -0.98796 -0.00021 0.00105 0.00117 0.00205 -0.98591 D65 -3.02239 0.00028 -0.00338 -0.00072 -0.00385 -3.02625 D66 1.12965 -0.00020 0.00157 -0.00030 0.00109 1.13075 D67 -0.90478 0.00028 -0.00286 -0.00218 -0.00481 -0.90959 D68 -3.11626 -0.00027 0.00287 -0.00774 -0.00516 -3.12142 D69 1.13249 0.00022 -0.00156 -0.00962 -0.01106 1.12143 D70 -0.47227 0.00006 -0.00751 -0.00185 -0.00935 -0.48162 D71 1.22755 0.00001 -0.00884 -0.00460 -0.01347 1.21408 D72 0.45831 0.00002 0.00452 -0.00167 0.00285 0.46116 D73 -1.25285 -0.00005 0.00435 -0.00862 -0.00419 -1.25704 D74 2.60855 -0.00001 0.00058 0.00629 0.00686 2.61541 D75 -2.59986 0.00006 -0.00237 0.00649 0.00407 -2.59579 D76 -1.56543 0.00002 -0.00781 0.01640 0.00873 -1.55670 D77 -0.49065 0.00009 -0.01076 0.01659 0.00594 -0.48471 D78 0.49759 -0.00003 0.01024 -0.00672 0.00339 0.50097 D79 1.57236 0.00004 0.00728 -0.00653 0.00059 1.57296 D80 1.94934 -0.00010 0.00724 -0.02972 -0.02249 1.92685 D81 -2.22509 0.00016 -0.00430 -0.01497 -0.01922 -2.24430 D82 -0.14109 -0.00004 -0.00362 -0.01709 -0.02091 -0.16199 D83 -1.94781 0.00016 -0.00792 0.02741 0.01936 -1.92845 D84 2.22583 -0.00012 0.00416 0.01251 0.01654 2.24237 D85 0.14286 0.00004 0.00274 0.01758 0.02045 0.16331 D86 0.00315 0.00009 -0.00013 -0.00129 -0.00132 0.00183 D87 1.79279 0.00049 -0.00147 0.00932 0.00705 1.79985 D88 -2.01595 0.00018 -0.00066 -0.02299 -0.02349 -2.03944 D89 -1.82427 -0.00056 0.00451 -0.03682 -0.03107 -1.85534 D90 -0.03463 -0.00016 0.00317 -0.02621 -0.02269 -0.05732 D91 2.43982 -0.00047 0.00398 -0.05852 -0.05324 2.38658 D92 2.02194 -0.00008 -0.00076 0.02223 0.02130 2.04324 D93 -2.47160 0.00032 -0.00210 0.03285 0.02967 -2.44192 D94 0.00285 0.00001 -0.00128 0.00054 -0.00087 0.00198 D95 1.92437 -0.00032 -0.00174 -0.00430 -0.00590 1.91846 D96 -0.09086 -0.00002 -0.00041 -0.01222 -0.01256 -0.10342 D97 -2.61923 0.00045 -0.00651 0.04692 0.04067 -2.57856 D98 -1.92682 0.00010 0.00379 -0.00236 0.00137 -1.92545 D99 0.08625 0.00001 0.00254 0.01120 0.01382 0.10008 D100 2.64612 -0.00016 0.00235 -0.02444 -0.02260 2.62352 Item Value Threshold Converged? Maximum Force 0.003737 0.000450 NO RMS Force 0.000564 0.000300 NO Maximum Displacement 0.046493 0.001800 NO RMS Displacement 0.008824 0.001200 NO Predicted change in Energy=-1.956407D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.122519 0.701384 -0.652495 2 6 0 -2.120435 -0.704501 -0.650693 3 6 0 -1.177680 -1.367823 0.122185 4 6 0 -0.720190 -0.782115 1.440883 5 6 0 -0.720838 0.775103 1.436355 6 6 0 -1.161004 1.358151 0.107234 7 1 0 -2.694724 1.237717 -1.406467 8 1 0 -2.702217 -1.244549 -1.394776 9 1 0 -1.094547 -2.450554 0.040805 10 1 0 -1.406565 -1.137214 2.225798 11 1 0 -1.425606 1.130400 2.203710 12 1 0 -1.065774 2.439740 0.023198 13 1 0 0.257286 1.180240 1.721863 14 1 0 0.262209 -1.191463 1.705618 15 6 0 2.442437 0.010072 0.318098 16 6 0 0.709676 0.707071 -0.973152 17 6 0 0.714133 -0.695238 -0.970631 18 1 0 2.308121 0.014821 1.410956 19 1 0 0.496210 1.311790 -1.845012 20 1 0 0.457762 -1.312174 -1.817713 21 1 0 3.514997 0.007387 0.075039 22 8 0 1.817632 -1.139110 -0.251765 23 8 0 1.816415 1.154397 -0.255049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405887 0.000000 3 C 2.403013 1.387849 0.000000 4 C 2.923958 2.518214 1.513708 0.000000 5 C 2.516633 2.916139 2.554971 1.557225 0.000000 6 C 1.390339 2.397810 2.726066 2.560015 1.516659 7 H 1.087909 2.161762 3.380391 4.010724 3.491687 8 H 2.161871 1.088018 2.154201 3.490450 4.002519 9 H 3.387050 2.139934 1.088963 2.209989 3.534414 10 H 3.489642 2.995171 2.128556 1.101498 2.179541 11 H 2.971136 3.463707 3.261185 2.176518 1.100804 12 H 2.143630 3.384182 3.810493 3.536892 2.210658 13 H 3.395637 3.851600 3.333274 2.210259 1.096529 14 H 3.851039 3.386197 2.147473 1.096703 2.215010 15 C 4.717922 4.719001 3.878430 3.448247 3.441232 16 C 2.850295 3.179000 3.011156 3.176437 2.802984 17 C 3.177791 2.852581 2.285951 2.807174 3.164589 18 H 4.935562 4.937603 3.965279 3.131560 3.123021 19 H 2.941503 3.512643 3.721841 4.081810 3.540707 20 H 3.474191 2.894530 2.537907 3.505279 4.041631 21 H 5.726477 5.726392 4.890260 4.519475 4.514960 22 O 4.367241 3.982010 3.027217 3.071326 3.599693 23 O 3.984769 4.371593 3.933002 3.613949 3.072842 6 7 8 9 10 6 C 0.000000 7 H 2.158261 0.000000 8 H 3.377191 2.482305 0.000000 9 H 3.809864 4.272998 2.469807 0.000000 10 H 3.282599 4.526919 3.846919 2.568347 0.000000 11 H 2.125347 3.828258 4.496579 4.196545 2.267802 12 H 1.089020 2.478362 4.273474 4.890411 4.214521 13 H 2.156439 4.301641 4.934744 4.223277 2.897057 14 H 3.328799 4.932489 4.289882 2.489518 1.748809 15 C 3.853125 5.556227 5.565562 4.317619 4.446391 16 C 2.256232 3.472649 3.953177 3.775438 4.255953 17 C 2.982337 3.942914 3.486128 2.715781 3.861328 18 H 3.941961 5.870418 5.878914 4.419677 3.973668 19 H 2.561206 3.221781 4.119165 4.499117 5.117584 20 H 3.668305 4.075443 3.188874 2.675755 4.456041 21 H 4.867298 6.501478 6.510104 5.224036 5.491598 22 O 3.903520 5.229149 4.663328 3.207222 4.066173 23 O 3.006292 4.656510 5.241370 4.642942 4.668370 11 12 13 14 15 11 H 0.000000 12 H 2.568752 0.000000 13 H 1.751224 2.494452 0.000000 14 H 2.913394 4.216600 2.371764 0.000000 15 C 4.446619 4.277592 2.848637 2.849964 0.000000 16 C 3.851115 2.673402 2.773382 3.313679 2.270593 17 C 4.241211 3.739498 3.312951 2.759128 2.268329 18 H 3.976643 4.380556 2.379241 2.393263 1.101091 19 H 4.485358 2.683705 3.577288 4.350634 3.187682 20 H 5.068046 4.448255 4.333696 3.530819 3.201400 21 H 5.495631 5.186762 3.834097 3.831014 1.099760 22 O 4.658179 4.604107 3.421882 2.500687 1.426795 23 O 4.069001 3.168050 2.517883 3.429699 1.424739 16 17 18 19 20 16 C 0.000000 17 C 1.402318 0.000000 18 H 2.952660 2.952446 0.000000 19 H 1.082310 2.200044 3.945437 0.000000 20 H 2.203201 1.078835 3.950829 2.624388 0.000000 21 H 3.075401 3.071148 1.800356 3.808036 3.830201 22 O 2.270760 1.389785 2.082493 3.208038 2.081200 23 O 1.393070 2.268972 2.077494 2.072606 3.220533 21 22 23 21 H 0.000000 22 O 2.074200 0.000000 23 O 2.075999 2.293510 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 2.107664 -0.733519 -0.702674 2 6 0 2.115413 0.671899 -0.738187 3 6 0 1.203261 1.362706 0.047236 4 6 0 0.785396 0.815541 1.395313 5 6 0 0.775070 -0.741213 1.432174 6 6 0 1.167154 -1.362501 0.105326 7 1 0 2.650981 -1.293989 -1.460450 8 1 0 2.676109 1.187589 -1.515017 9 1 0 1.125021 2.443535 -0.060139 10 1 0 1.499705 1.185818 2.147613 11 1 0 1.502246 -1.081670 2.185217 12 1 0 1.061692 -2.445151 0.053242 13 1 0 -0.195910 -1.131025 1.760228 14 1 0 -0.184880 1.239393 1.681097 15 6 0 -2.417928 0.018805 0.398149 16 6 0 -0.733528 -0.725502 -0.930156 17 6 0 -0.728151 0.676378 -0.964779 18 1 0 -2.247723 0.041801 1.485762 19 1 0 -0.553105 -1.354634 -1.792152 20 1 0 -0.495540 1.268758 -1.835906 21 1 0 -3.497868 0.023474 0.190354 22 8 0 -1.804261 1.147653 -0.222222 23 8 0 -1.819094 -1.145084 -0.164560 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9224894 1.0177499 0.9508037 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 651.4390715149 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= 1.06D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcw114\Desktop\2017comlab\exercise 2\exo_PS_opt_B3LYP_01_ex2_3001.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002237 -0.000388 0.000059 Ang= 0.26 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=164757679. 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) = -500.488663603 A.U. after 11 cycles NFock= 11 Conv=0.97D-08 -V/T= 2.0094 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 -0.001590949 -0.007172136 -0.003008702 2 6 -0.004705764 0.007025411 -0.001777130 3 6 0.009890216 -0.000153466 -0.000790895 4 6 -0.002411084 -0.000682894 0.003648375 5 6 -0.002686171 0.000119372 0.003527167 6 6 0.010832928 0.000438253 -0.000707352 7 1 -0.000326833 0.000538909 0.000524358 8 1 -0.000094555 -0.000431707 0.000145765 9 1 0.000416751 -0.000047408 -0.000561556 10 1 0.000823103 0.000149817 -0.001026083 11 1 0.001055459 0.000201826 -0.000621539 12 1 -0.000170888 0.000044554 -0.000298953 13 1 -0.000741269 0.000259716 -0.001272120 14 1 -0.000411729 0.000536652 -0.000777798 15 6 -0.000925947 0.000061470 -0.000228761 16 6 -0.003839761 0.001780913 -0.001656936 17 6 -0.004339998 -0.001101079 -0.000608352 18 1 -0.000614580 -0.000536407 -0.001663352 19 1 -0.001860742 0.000166714 0.002350159 20 1 0.000522622 -0.001115411 0.000636259 21 1 -0.001144899 0.000124234 -0.000102681 22 8 0.000989640 -0.000044994 0.002130342 23 8 0.001334448 -0.000162338 0.002139785 ------------------------------------------------------------------- Cartesian Forces: Max 0.010832928 RMS 0.002613087 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004741212 RMS 0.000864566 Search for a local minimum. Step number 6 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 3 4 5 6 DE= 3.74D-04 DEPred=-1.96D-03 R=-1.91D-01 Trust test=-1.91D-01 RLast= 1.63D-01 DXMaxT set to 4.24D-01 ITU= -1 1 1 1 1 0 Eigenvalues --- 0.00200 0.00967 0.01399 0.01763 0.02038 Eigenvalues --- 0.02110 0.02185 0.02349 0.02401 0.02801 Eigenvalues --- 0.02968 0.03305 0.03531 0.03835 0.04110 Eigenvalues --- 0.04379 0.04629 0.04981 0.05146 0.05617 Eigenvalues --- 0.05783 0.05982 0.06086 0.06456 0.06946 Eigenvalues --- 0.06999 0.07339 0.07444 0.07901 0.08832 Eigenvalues --- 0.09384 0.10228 0.10814 0.11634 0.13259 Eigenvalues --- 0.13788 0.15281 0.15598 0.16340 0.18289 Eigenvalues --- 0.21038 0.24536 0.27256 0.27839 0.30101 Eigenvalues --- 0.31407 0.32185 0.32398 0.32512 0.33026 Eigenvalues --- 0.33637 0.34105 0.34757 0.34761 0.35332 Eigenvalues --- 0.35349 0.36015 0.36997 0.39078 0.39673 Eigenvalues --- 0.43814 0.44765 0.47484 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-8.34543476D-04. EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.53723 0.02026 0.00000 0.44251 Iteration 1 RMS(Cart)= 0.04750461 RMS(Int)= 0.05732802 Iteration 2 RMS(Cart)= 0.03363523 RMS(Int)= 0.02643943 Iteration 3 RMS(Cart)= 0.02582735 RMS(Int)= 0.00771499 Iteration 4 RMS(Cart)= 0.00726792 RMS(Int)= 0.00522813 Iteration 5 RMS(Cart)= 0.00001777 RMS(Int)= 0.00522810 Iteration 6 RMS(Cart)= 0.00000009 RMS(Int)= 0.00522810 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65674 -0.00453 -0.00144 -0.08826 -0.09178 2.56497 R2 2.62736 0.00410 -0.00015 0.08010 0.07918 2.70654 R3 2.05585 0.00007 0.00047 -0.00021 0.00027 2.05611 R4 2.62265 0.00474 0.00162 0.08055 0.08106 2.70372 R5 2.05606 0.00017 0.00042 0.00115 0.00157 2.05763 R6 2.86049 0.00059 0.00145 0.02041 0.02261 2.88311 R7 2.05784 0.00012 0.00009 0.00102 0.00110 2.05895 R8 4.31982 -0.00413 0.02463 -0.85418 -0.82774 3.49208 R9 2.94273 -0.00008 0.00239 -0.01377 -0.01189 2.93084 R10 2.08153 -0.00129 -0.00367 -0.00352 -0.00719 2.07434 R11 2.07247 -0.00125 -0.00196 -0.00849 -0.00932 2.06314 R12 2.86607 -0.00004 -0.00187 0.02434 0.02140 2.88747 R13 2.08022 -0.00104 -0.00306 -0.00250 -0.00555 2.07466 R14 2.07214 -0.00122 -0.00202 -0.00890 -0.01148 2.06066 R15 2.05795 0.00005 0.00001 0.00071 0.00072 2.05867 R16 4.26366 -0.00312 0.01823 -0.72230 -0.70429 3.55938 R17 4.83998 -0.00266 -0.06345 -0.10987 -0.17825 4.66173 R18 4.49611 -0.00016 -0.02288 -0.01159 -0.03522 4.46090 R19 4.52261 -0.00073 -0.02231 -0.02512 -0.04547 4.47714 R20 2.08076 -0.00112 -0.00309 -0.00853 -0.01114 2.06962 R21 2.07824 -0.00109 -0.00125 -0.00677 -0.00802 2.07022 R22 2.69625 -0.00074 -0.00373 -0.01557 -0.02493 2.67133 R23 2.69237 -0.00087 -0.00150 -0.02206 -0.02669 2.66567 R24 2.65000 0.00100 -0.01271 0.13396 0.12880 2.77880 R25 2.04527 -0.00054 -0.00542 0.01965 0.02331 2.06857 R26 2.63252 0.00107 0.00159 0.00210 0.00593 2.63845 R27 2.03870 0.00001 -0.00161 0.01235 0.01075 2.04945 R28 2.62631 0.00089 0.00388 -0.01525 -0.01121 2.61510 A1 2.06083 0.00040 0.00145 -0.02546 -0.02787 2.03296 A2 2.08824 0.00025 0.00244 0.02263 0.02640 2.11464 A3 2.10548 -0.00061 -0.00344 0.00656 0.00541 2.11088 A4 2.07107 -0.00049 -0.00318 -0.02218 -0.02945 2.04162 A5 2.08827 0.00057 0.00221 0.02115 0.02555 2.11382 A6 2.10232 -0.00013 -0.00210 0.00438 0.00403 2.10635 A7 2.10077 -0.00038 -0.00306 -0.04463 -0.05844 2.04233 A8 2.07768 0.00023 0.00144 -0.03288 -0.03870 2.03898 A9 1.72675 -0.00020 0.00266 0.05216 0.05653 1.78328 A10 2.01170 -0.00010 0.00374 -0.02131 -0.02659 1.98511 A11 1.62332 0.00118 0.00675 0.10562 0.11563 1.73895 A12 1.76566 -0.00044 -0.01434 0.06065 0.04719 1.81285 A13 1.96522 0.00001 -0.00015 -0.02775 -0.03227 1.93295 A14 1.88359 0.00041 -0.00109 0.03338 0.03317 1.91676 A15 1.91410 -0.00099 -0.00267 -0.02056 -0.02026 1.89384 A16 1.90095 0.00030 0.00462 0.01359 0.02007 1.92102 A17 1.95447 0.00017 -0.00424 0.00002 -0.00655 1.94792 A18 1.83987 0.00015 0.00394 0.00552 0.00949 1.84936 A19 1.96828 -0.00026 -0.00250 -0.01945 -0.02691 1.94137 A20 1.89758 0.00038 0.00729 0.00952 0.01935 1.91693 A21 1.94802 0.00040 -0.00036 0.00728 0.00617 1.95419 A22 1.87654 0.00040 0.00292 0.02030 0.02475 1.90129 A23 1.92306 -0.00092 -0.00835 -0.01669 -0.02260 1.90046 A24 1.84454 0.00003 0.00155 0.00156 0.00208 1.84662 A25 2.09206 -0.00017 0.00025 -0.04198 -0.04787 2.04419 A26 2.07998 0.00001 -0.00071 -0.02960 -0.03916 2.04082 A27 1.74713 -0.00070 -0.00274 0.03240 0.03044 1.77757 A28 1.59321 -0.00057 0.00089 -0.00598 0.00175 1.59496 A29 2.00871 -0.00007 0.00675 -0.03788 -0.04267 1.96604 A30 1.63892 0.00121 0.00720 0.07464 0.08679 1.72571 A31 2.06376 0.00130 0.01068 0.09098 0.09129 2.15506 A32 1.74888 0.00002 -0.01795 0.12463 0.10517 1.85406 A33 1.47322 -0.00023 -0.02698 0.14750 0.12680 1.60002 A34 2.15783 -0.00052 0.00484 -0.05365 -0.05017 2.10765 A35 2.15066 -0.00019 0.00493 -0.04756 -0.04676 2.10390 A36 1.91595 0.00008 0.00136 -0.01658 -0.01591 1.90003 A37 1.92460 -0.00026 -0.00432 0.00724 0.00264 1.92724 A38 1.92006 -0.00018 -0.00058 0.00615 0.00614 1.92621 A39 1.91435 -0.00023 0.00201 -0.00924 -0.00662 1.90773 A40 1.91939 -0.00033 -0.00114 -0.00483 -0.00505 1.91434 A41 1.86902 0.00093 0.00268 0.01804 0.01920 1.88822 A42 1.86538 0.00002 0.00262 0.01210 0.01367 1.87905 A43 1.89568 -0.00054 -0.02505 0.12179 0.09289 1.98857 A44 2.16615 0.00050 0.02942 -0.19682 -0.18413 1.98202 A45 1.89405 -0.00030 0.00313 -0.03811 -0.03870 1.85535 A46 1.97418 -0.00001 0.01015 -0.08250 -0.11464 1.85954 A47 1.86759 0.00012 -0.00371 0.03773 0.03535 1.90294 A48 1.58124 -0.00011 -0.01787 0.15684 0.14473 1.72597 A49 1.89216 -0.00041 -0.02131 0.10782 0.08326 1.97542 A50 2.17692 0.00072 0.02573 -0.14127 -0.12592 2.05100 A51 1.89952 -0.00027 0.00129 -0.01450 -0.01656 1.88296 A52 1.99564 -0.00017 -0.00025 -0.05134 -0.07087 1.92477 A53 1.04018 0.00014 0.00373 0.00301 0.00505 1.04523 A54 1.81003 0.00027 -0.00596 -0.00597 -0.01087 1.79916 A55 1.79703 0.00018 0.00038 -0.00807 -0.00597 1.79105 A56 1.87240 -0.00013 -0.00122 0.00351 0.00595 1.87835 A57 1.87396 -0.00016 -0.00197 0.01221 0.01339 1.88735 D1 0.01793 -0.00023 -0.00913 0.00599 -0.00552 0.01241 D2 -2.90335 0.00005 0.00555 -0.01142 -0.00648 -2.90983 D3 2.90643 -0.00013 -0.00765 0.02302 0.01272 2.91914 D4 -0.01485 0.00015 0.00702 0.00561 0.01175 -0.00310 D5 -0.62532 -0.00071 -0.00031 -0.16300 -0.16112 -0.78644 D6 3.00988 -0.00018 -0.01681 0.09349 0.07488 3.08475 D7 1.12856 0.00025 0.00663 -0.06638 -0.05562 1.07293 D8 1.53833 0.00041 0.01358 -0.07315 -0.06945 1.46888 D9 2.77198 -0.00095 -0.00268 -0.18257 -0.18250 2.58947 D10 0.12398 -0.00041 -0.01918 0.07392 0.05350 0.17748 D11 -1.75734 0.00001 0.00426 -0.08594 -0.07700 -1.83434 D12 -1.34756 0.00017 0.01121 -0.09272 -0.09083 -1.43840 D13 0.59294 0.00097 0.01338 0.17687 0.18904 0.78197 D14 -3.01977 0.00036 0.01949 -0.06364 -0.04083 -3.06060 D15 -1.13219 -0.00021 0.00453 0.03060 0.03637 -1.09581 D16 -2.77080 0.00077 -0.00078 0.19656 0.19282 -2.57798 D17 -0.10032 0.00017 0.00533 -0.04395 -0.03705 -0.13736 D18 1.78727 -0.00041 -0.00963 0.05030 0.04016 1.82743 D19 -0.56187 -0.00096 -0.00933 -0.18852 -0.19506 -0.75693 D20 1.53677 -0.00031 -0.00438 -0.16632 -0.16833 1.36844 D21 -2.75062 -0.00042 -0.00169 -0.15244 -0.15004 -2.90066 D22 3.03395 -0.00047 -0.01472 0.04604 0.03067 3.06461 D23 -1.15060 0.00019 -0.00978 0.06824 0.05740 -1.09320 D24 0.84520 0.00007 -0.00708 0.08212 0.07569 0.92088 D25 1.22159 -0.00054 -0.00268 -0.07088 -0.07496 1.14663 D26 -2.96295 0.00011 0.00226 -0.04868 -0.04822 -3.01118 D27 -0.96716 -0.00001 0.00495 -0.03480 -0.02994 -0.99710 D28 0.97959 0.00012 0.00024 -0.00915 -0.00679 0.97279 D29 -1.23341 -0.00064 -0.01971 0.07222 0.05476 -1.17865 D30 3.02570 -0.00034 -0.01055 0.04945 0.04279 3.06848 D31 -1.13888 0.00029 0.00142 0.00552 0.00804 -1.13084 D32 2.93132 -0.00047 -0.01853 0.08689 0.06959 3.00090 D33 0.90723 -0.00018 -0.00937 0.06412 0.05762 0.96485 D34 3.11126 0.00017 -0.00173 -0.00809 -0.01051 3.10075 D35 0.89827 -0.00059 -0.02168 0.07329 0.05104 0.94931 D36 -1.12581 -0.00030 -0.01252 0.05052 0.03907 -1.08675 D37 -0.01368 0.00015 0.00110 0.03573 0.03607 0.02239 D38 2.06576 0.00075 0.00811 0.05539 0.06287 2.12862 D39 -2.18956 0.00125 0.01429 0.06725 0.08114 -2.10842 D40 -2.10229 -0.00057 -0.00058 0.00224 0.00182 -2.10047 D41 -0.02285 0.00003 0.00644 0.02190 0.02861 0.00576 D42 2.00502 0.00053 0.01262 0.03376 0.04689 2.05190 D43 2.15296 -0.00103 -0.00578 -0.01294 -0.01854 2.13442 D44 -2.05079 -0.00043 0.00123 0.00672 0.00826 -2.04253 D45 -0.02293 0.00007 0.00742 0.01859 0.02654 0.00361 D46 1.77755 -0.00075 -0.00014 -0.17480 -0.17616 1.60139 D47 -0.41736 -0.00013 0.00507 -0.12314 -0.11590 -0.53326 D48 -2.48196 -0.00067 -0.00061 -0.14283 -0.14238 -2.62434 D49 0.59256 0.00056 0.00328 0.13255 0.13418 0.72674 D50 -3.02343 0.00007 0.01733 -0.11163 -0.09105 -3.11448 D51 -1.22260 0.00068 0.00203 0.05807 0.05971 -1.16289 D52 -1.32284 0.00043 -0.00691 0.10043 0.09839 -1.22445 D53 -1.49905 -0.00003 -0.00623 0.11898 0.11038 -1.38867 D54 1.16815 -0.00052 0.00782 -0.12520 -0.11485 1.05329 D55 2.96897 0.00009 -0.00747 0.04451 0.03591 3.00488 D56 2.86873 -0.00015 -0.01642 0.08687 0.07459 2.94332 D57 2.78202 0.00018 -0.00533 0.11459 0.10638 2.88840 D58 -0.83396 -0.00031 0.00872 -0.12959 -0.11885 -0.95282 D59 0.96686 0.00030 -0.00657 0.04011 0.03191 0.99877 D60 0.86662 0.00006 -0.01552 0.08247 0.07059 0.93721 D61 0.45931 -0.00016 -0.01708 0.09033 0.07167 0.53098 D62 -1.74162 0.00057 -0.00740 0.12301 0.11857 -1.62305 D63 2.51927 0.00053 -0.00757 0.10653 0.09961 2.61888 D64 -0.98591 -0.00035 -0.00219 -0.00159 -0.00587 -0.99178 D65 -3.02625 0.00027 0.00528 -0.02559 -0.01847 -3.04472 D66 1.13075 -0.00035 -0.00066 -0.02021 -0.02323 1.10751 D67 -0.90959 0.00027 0.00682 -0.04421 -0.03584 -0.94542 D68 -3.12142 -0.00013 0.00486 -0.02108 -0.01520 -3.13662 D69 1.12143 0.00049 0.01233 -0.04508 -0.02781 1.09363 D70 -0.48162 0.00016 0.01413 -0.10738 -0.09223 -0.57385 D71 1.21408 0.00025 0.01850 -0.11298 -0.09231 1.12177 D72 0.46116 0.00005 -0.00804 0.12413 0.11468 0.57584 D73 -1.25704 -0.00018 -0.00143 0.12615 0.12330 -1.13374 D74 2.61541 -0.00016 -0.00709 0.01249 0.00546 2.62087 D75 -2.59579 0.00004 -0.00396 0.01361 0.00841 -2.58738 D76 -1.55670 -0.00056 -0.00649 -0.00507 -0.01121 -1.56790 D77 -0.48471 -0.00036 -0.00337 -0.00395 -0.00826 -0.49297 D78 0.50097 0.00031 -0.00618 0.02521 0.01799 0.51896 D79 1.57296 0.00051 -0.00305 0.02633 0.02093 1.59389 D80 1.92685 0.00045 0.02266 -0.07660 -0.05353 1.87332 D81 -2.24430 0.00024 0.02287 -0.09855 -0.07578 -2.32009 D82 -0.16199 0.00026 0.02421 -0.09894 -0.07435 -0.23635 D83 -1.92845 -0.00039 -0.01981 0.07593 0.05455 -1.87390 D84 2.24237 -0.00016 -0.02039 0.09571 0.07361 2.31598 D85 0.16331 -0.00024 -0.02375 0.09887 0.07311 0.23642 D86 0.00183 0.00025 0.00101 0.00824 0.01078 0.01261 D87 1.79985 0.00054 -0.01374 0.17559 0.15611 1.95596 D88 -2.03944 0.00080 0.02718 -0.13138 -0.09978 -2.13922 D89 -1.85534 -0.00035 0.04069 -0.29106 -0.23893 -2.09427 D90 -0.05732 -0.00005 0.02594 -0.12371 -0.09360 -0.15092 D91 2.38658 0.00020 0.06686 -0.43068 -0.34949 2.03709 D92 2.04324 -0.00053 -0.02532 0.13791 0.10676 2.15000 D93 -2.44192 -0.00023 -0.04008 0.30525 0.25209 -2.18983 D94 0.00198 0.00002 0.00085 -0.00171 -0.00380 -0.00183 D95 1.91846 -0.00022 0.00600 0.00073 0.00498 1.92344 D96 -0.10342 0.00021 0.01441 -0.05834 -0.03968 -0.14310 D97 -2.57856 -0.00021 -0.05151 0.37593 0.31624 -2.26232 D98 -1.92545 -0.00003 -0.00082 -0.03501 -0.03630 -1.96176 D99 0.10008 -0.00025 -0.01565 0.06041 0.04522 0.14530 D100 2.62352 0.00038 0.03053 -0.25309 -0.21714 2.40638 Item Value Threshold Converged? Maximum Force 0.004741 0.000450 NO RMS Force 0.000865 0.000300 NO Maximum Displacement 0.367614 0.001800 NO RMS Displacement 0.081113 0.001200 NO Predicted change in Energy=-4.515606D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.053813 0.679228 -0.678759 2 6 0 -2.030897 -0.677865 -0.688488 3 6 0 -0.983146 -1.314590 0.048963 4 6 0 -0.691699 -0.774530 1.445772 5 6 0 -0.691237 0.776403 1.446199 6 6 0 -1.013005 1.330237 0.058950 7 1 0 -2.682225 1.236656 -1.370296 8 1 0 -2.643224 -1.245929 -1.387025 9 1 0 -0.920195 -2.399893 -0.023622 10 1 0 -1.440804 -1.151133 2.154252 11 1 0 -1.437250 1.148895 2.160357 12 1 0 -0.992234 2.418965 0.026781 13 1 0 0.264947 1.183930 1.775934 14 1 0 0.266596 -1.176948 1.779971 15 6 0 2.348252 0.003225 0.289916 16 6 0 0.529247 0.747155 -0.851654 17 6 0 0.529192 -0.723204 -0.833045 18 1 0 2.276503 0.012830 1.382717 19 1 0 0.528483 1.171986 -1.860495 20 1 0 0.383819 -1.236195 -1.777448 21 1 0 3.405830 -0.011629 0.004503 22 8 0 1.706011 -1.140733 -0.236548 23 8 0 1.725628 1.146671 -0.252947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357321 0.000000 3 C 2.377229 1.430747 0.000000 4 C 2.912456 2.521480 1.525674 0.000000 5 C 2.526163 2.909720 2.531745 1.550934 0.000000 6 C 1.432239 2.372181 2.645015 2.540976 1.527981 7 H 1.088049 2.134122 3.377872 3.992155 3.479728 8 H 2.134309 1.088850 2.196049 3.472089 3.990894 9 H 3.345935 2.154319 1.089548 2.202983 3.507371 10 H 3.428112 2.941660 2.160650 1.097693 2.185997 11 H 2.943011 3.435897 3.276119 2.183127 1.097865 12 H 2.156715 3.343768 3.733632 3.507459 2.191656 13 H 3.414219 3.848449 3.283713 2.204483 1.090455 14 H 3.856818 3.408937 2.139437 1.091769 2.201007 15 C 4.557794 4.538514 3.590670 3.343982 3.342647 16 C 2.589731 2.934560 2.710948 3.014034 2.602031 17 C 2.943219 2.564568 1.847930 2.585773 2.988850 18 H 4.842046 4.829146 3.763809 3.071504 3.065054 19 H 2.882284 3.368379 3.480534 4.026062 3.546608 20 H 3.289075 2.707105 2.282655 3.429143 3.949455 21 H 5.545433 5.521060 4.578515 4.410105 4.414231 22 O 4.200486 3.792490 2.709855 2.951834 3.500550 23 O 3.831970 4.198822 3.672385 3.524221 2.977488 6 7 8 9 10 6 C 0.000000 7 H 2.199499 0.000000 8 H 3.374180 2.482947 0.000000 9 H 3.732199 4.259433 2.481800 0.000000 10 H 3.275744 4.434534 3.741048 2.563898 0.000000 11 H 2.151460 3.744753 4.446737 4.198930 2.300039 12 H 1.089401 2.491134 4.260992 4.819660 4.180065 13 H 2.145367 4.311307 4.936191 4.181717 2.916373 14 H 3.299284 4.944210 4.301358 2.481334 1.748133 15 C 3.621098 5.439059 5.411779 4.068910 4.377812 16 C 1.883540 3.289704 3.784650 3.562363 4.064489 17 C 2.718574 3.800380 3.262569 2.359486 3.603880 18 H 3.782695 5.802225 5.784432 4.244750 3.970950 19 H 2.466880 3.248558 4.016243 4.269788 5.039163 20 H 3.451094 3.959974 3.052132 2.475994 4.335291 21 H 4.618405 6.364959 6.328577 4.941567 5.423076 22 O 3.685927 5.118006 4.500056 2.920236 3.952022 23 O 2.762442 4.548157 5.108574 4.430698 4.593561 11 12 13 14 15 11 H 0.000000 12 H 2.522551 0.000000 13 H 1.745417 2.483013 0.000000 14 H 2.908149 4.193915 2.360882 0.000000 15 C 4.375058 4.130846 2.818240 2.818929 0.000000 16 C 3.619491 2.425180 2.676723 3.270567 2.272750 17 C 4.041300 3.595450 3.242493 2.665088 2.257813 18 H 3.960723 4.279333 2.360605 2.369199 1.095196 19 H 4.475700 2.725683 3.645986 4.340400 3.049890 20 H 4.950884 4.302204 4.300891 3.559843 3.109527 21 H 5.426780 5.025062 3.799010 3.790124 1.095514 22 O 4.568111 4.474519 3.395705 2.477817 1.413605 23 O 3.978422 3.013927 2.500268 3.414782 1.410613 16 17 18 19 20 16 C 0.000000 17 C 1.470477 0.000000 18 H 2.929940 2.916238 0.000000 19 H 1.094642 2.155782 3.862336 0.000000 20 H 2.193610 1.084523 3.889596 2.413952 0.000000 21 H 3.095721 3.079427 1.781980 3.627435 3.715839 22 O 2.308084 1.383851 2.068378 3.061445 2.032653 23 O 1.396205 2.294429 2.065056 2.004496 3.130911 21 22 23 21 H 0.000000 22 O 2.054839 0.000000 23 O 2.056944 2.287547 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 2.054422 -0.674274 -0.687512 2 6 0 2.029697 0.682771 -0.699365 3 6 0 0.982994 1.319309 0.039735 4 6 0 0.695822 0.781118 1.438150 5 6 0 0.697401 -0.769812 1.441071 6 6 0 1.016357 -1.325458 0.053897 7 1 0 2.681801 -1.231990 -1.379754 8 1 0 2.639491 1.250511 -1.400375 9 1 0 0.918429 2.404410 -0.034434 10 1 0 1.446236 1.159843 2.144108 11 1 0 1.445723 -1.140174 2.153920 12 1 0 0.996937 -2.414262 0.023532 13 1 0 -0.257401 -1.178061 1.773902 14 1 0 -0.262147 1.182816 1.774148 15 6 0 -2.346043 -0.002485 0.291312 16 6 0 -0.528979 -0.745867 -0.853702 17 6 0 -0.530811 0.724519 -0.837457 18 1 0 -2.271493 -0.010235 1.383940 19 1 0 -0.530230 -1.172321 -1.861857 20 1 0 -0.388522 1.236179 -1.783051 21 1 0 -3.404363 0.010522 0.008576 22 8 0 -1.706653 1.141465 -0.238629 23 8 0 -1.723301 -1.145986 -0.251301 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9819697 1.1233454 1.0401738 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 669.0769302261 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= 9.10D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcw114\Desktop\2017comlab\exercise 2\exo_PS_opt_B3LYP_01_ex2_3001.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999804 -0.012253 0.015036 -0.004056 Ang= -2.27 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=164757679. 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) = -500.532000667 A.U. after 15 cycles NFock= 15 Conv=0.38D-08 -V/T= 2.0091 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 -0.016675662 -0.014291326 -0.013624601 2 6 -0.020565036 0.012811872 -0.013090813 3 6 0.061232932 0.005134352 -0.007161984 4 6 -0.009016270 -0.001612262 0.007478702 5 6 -0.011146872 0.000791242 0.006594121 6 6 0.062677118 -0.002462000 -0.012181806 7 1 -0.002387496 0.000650685 0.003049871 8 1 -0.002470784 -0.000231306 0.003067187 9 1 -0.002171227 -0.001263548 0.001567048 10 1 -0.000560704 0.000578554 -0.000126036 11 1 -0.000374389 -0.000461504 -0.000026032 12 1 -0.000294000 0.000916774 -0.000959002 13 1 0.002577163 0.000954983 0.000075828 14 1 0.001618174 -0.000805064 0.000514407 15 6 0.008645433 -0.000265570 0.005834881 16 6 -0.031520765 0.031641710 0.000253320 17 6 -0.049747418 -0.037620380 0.007219821 18 1 -0.001313371 -0.000419028 0.003552607 19 1 -0.009386047 0.003152073 0.003245939 20 1 0.005072330 0.001885263 -0.005957636 21 1 0.001289985 0.000306307 -0.001316225 22 8 0.009410995 -0.000397930 0.005004873 23 8 0.005105912 0.001006104 0.006985528 ------------------------------------------------------------------- Cartesian Forces: Max 0.062677118 RMS 0.015287205 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029235680 RMS 0.005008121 Search for a local minimum. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 7 DE= -4.30D-02 DEPred=-4.52D-03 R= 9.51D+00 TightC=F SS= 1.41D+00 RLast= 1.63D+00 DXNew= 7.1352D-01 4.8963D+00 Trust test= 9.51D+00 RLast= 1.63D+00 DXMaxT set to 7.14D-01 ITU= 1 -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.03020 0.01034 0.01468 0.01674 0.01941 Eigenvalues --- 0.02105 0.02195 0.02372 0.02504 0.02847 Eigenvalues --- 0.03075 0.03242 0.03758 0.04108 0.04191 Eigenvalues --- 0.04439 0.04887 0.05243 0.05407 0.05702 Eigenvalues --- 0.05772 0.05903 0.06132 0.06434 0.06564 Eigenvalues --- 0.06970 0.07078 0.07323 0.07437 0.08080 Eigenvalues --- 0.09018 0.09322 0.10283 0.10338 0.12508 Eigenvalues --- 0.14179 0.15327 0.15448 0.15710 0.18476 Eigenvalues --- 0.21284 0.24607 0.26705 0.27091 0.29708 Eigenvalues --- 0.30528 0.31307 0.32365 0.32511 0.33037 Eigenvalues --- 0.33235 0.34081 0.34747 0.34759 0.35262 Eigenvalues --- 0.35348 0.35444 0.36970 0.38681 0.38864 Eigenvalues --- 0.43336 0.43900 0.46548 RFO step: Lambda=-7.07978505D-02 EMin=-3.01955599D-02 Skip linear search -- no minimum in search direction. Maximum step size ( 0.714) exceeded in Quadratic search. -- Step size scaled by 0.782 Iteration 1 RMS(Cart)= 0.02844712 RMS(Int)= 0.02168858 Iteration 2 RMS(Cart)= 0.02455425 RMS(Int)= 0.00137084 Iteration 3 RMS(Cart)= 0.00148291 RMS(Int)= 0.00070958 Iteration 4 RMS(Cart)= 0.00000088 RMS(Int)= 0.00070958 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56497 -0.00555 0.00000 -0.05538 -0.05568 2.50928 R2 2.70654 0.02322 0.00000 0.09306 0.09303 2.79957 R3 2.05611 -0.00023 0.00000 -0.00029 -0.00029 2.05583 R4 2.70372 0.02492 0.00000 0.09992 0.09969 2.80341 R5 2.05763 -0.00046 0.00000 -0.00091 -0.00091 2.05671 R6 2.88311 0.00507 0.00000 0.02442 0.02523 2.90834 R7 2.05895 0.00103 0.00000 0.00381 0.00381 2.06276 R8 3.49208 -0.02924 0.00000 -0.45698 -0.45764 3.03444 R9 2.93084 0.00176 0.00000 -0.00392 -0.00392 2.92691 R10 2.07434 0.00010 0.00000 -0.00185 -0.00185 2.07249 R11 2.06314 0.00178 0.00000 -0.00093 -0.00024 2.06290 R12 2.88747 0.00452 0.00000 0.01949 0.01982 2.90729 R13 2.07466 0.00008 0.00000 -0.00135 -0.00135 2.07332 R14 2.06066 0.00202 0.00000 0.00075 0.00121 2.06187 R15 2.05867 0.00094 0.00000 0.00353 0.00353 2.06220 R16 3.55938 -0.02440 0.00000 -0.39120 -0.39110 3.16827 R17 4.66173 -0.01393 0.00000 -0.23644 -0.23642 4.42531 R18 4.46090 -0.00159 0.00000 -0.05071 -0.05034 4.41055 R19 4.47714 -0.00102 0.00000 -0.05218 -0.05139 4.42575 R20 2.06962 0.00281 0.00000 0.00908 0.00827 2.07789 R21 2.07022 0.00158 0.00000 0.00442 0.00442 2.07464 R22 2.67133 0.00663 0.00000 0.01050 0.00924 2.68056 R23 2.66567 0.00709 0.00000 0.00992 0.00895 2.67462 R24 2.77880 0.02258 0.00000 0.12371 0.12459 2.90339 R25 2.06857 0.00623 0.00000 0.03200 0.03201 2.10058 R26 2.63845 0.01284 0.00000 0.04450 0.04403 2.68248 R27 2.04945 0.00362 0.00000 0.01486 0.01486 2.06431 R28 2.61510 0.01495 0.00000 0.04871 0.04820 2.66330 A1 2.03296 -0.00119 0.00000 -0.01807 -0.01902 2.01394 A2 2.11464 0.00088 0.00000 0.01393 0.01443 2.12906 A3 2.11088 0.00053 0.00000 0.00587 0.00635 2.11724 A4 2.04162 -0.00187 0.00000 -0.02064 -0.02178 2.01984 A5 2.11382 0.00078 0.00000 0.01230 0.01294 2.12676 A6 2.10635 0.00129 0.00000 0.00912 0.00964 2.11599 A7 2.04233 -0.00287 0.00000 -0.03765 -0.04035 2.00198 A8 2.03898 0.00015 0.00000 -0.01413 -0.01580 2.02318 A9 1.78328 -0.00027 0.00000 0.01547 0.01655 1.79983 A10 1.98511 -0.00104 0.00000 -0.01935 -0.02157 1.96354 A11 1.73895 0.00522 0.00000 0.07624 0.07682 1.81577 A12 1.81285 0.00068 0.00000 0.01460 0.01491 1.82776 A13 1.93295 0.00031 0.00000 -0.01551 -0.01712 1.91584 A14 1.91676 0.00064 0.00000 0.02306 0.02317 1.93992 A15 1.89384 -0.00152 0.00000 -0.02721 -0.02574 1.86810 A16 1.92102 0.00102 0.00000 0.01330 0.01397 1.93499 A17 1.94792 -0.00051 0.00000 0.00565 0.00486 1.95278 A18 1.84936 0.00005 0.00000 0.00155 0.00124 1.85060 A19 1.94137 0.00100 0.00000 -0.01210 -0.01389 1.92748 A20 1.91693 0.00107 0.00000 0.01471 0.01539 1.93232 A21 1.95419 -0.00103 0.00000 0.00298 0.00273 1.95692 A22 1.90129 -0.00014 0.00000 0.01353 0.01377 1.91506 A23 1.90046 -0.00109 0.00000 -0.01911 -0.01776 1.88270 A24 1.84662 0.00016 0.00000 0.00093 0.00042 1.84704 A25 2.04419 -0.00256 0.00000 -0.02984 -0.03173 2.01246 A26 2.04082 0.00027 0.00000 -0.01212 -0.01326 2.02756 A27 1.77757 -0.00041 0.00000 0.00462 0.00567 1.78323 A28 1.59496 -0.00125 0.00000 -0.00690 -0.00594 1.58902 A29 1.96604 -0.00066 0.00000 -0.01760 -0.01906 1.94698 A30 1.72571 0.00454 0.00000 0.06330 0.06370 1.78941 A31 2.15506 0.00692 0.00000 0.08424 0.08456 2.23961 A32 1.85406 0.00014 0.00000 0.01876 0.01874 1.87280 A33 1.60002 -0.00137 0.00000 0.00623 0.00591 1.60593 A34 2.10765 0.00086 0.00000 -0.01772 -0.01669 2.09096 A35 2.10390 0.00047 0.00000 -0.01900 -0.01790 2.08599 A36 1.90003 0.00099 0.00000 0.00120 0.00174 1.90177 A37 1.92724 -0.00015 0.00000 0.00757 0.00677 1.93401 A38 1.92621 0.00022 0.00000 0.01011 0.00991 1.93612 A39 1.90773 0.00021 0.00000 0.00005 0.00019 1.90792 A40 1.91434 -0.00010 0.00000 -0.00415 -0.00421 1.91014 A41 1.88822 -0.00117 0.00000 -0.01494 -0.01466 1.87356 A42 1.87905 -0.00062 0.00000 0.00390 0.00392 1.88297 A43 1.98857 -0.00090 0.00000 -0.00023 -0.00091 1.98766 A44 1.98202 0.00067 0.00000 -0.03024 -0.03105 1.95097 A45 1.85535 -0.00339 0.00000 -0.02591 -0.02574 1.82960 A46 1.85954 0.00149 0.00000 -0.01576 -0.01715 1.84239 A47 1.90294 0.00154 0.00000 0.02035 0.02022 1.92316 A48 1.72597 0.00367 0.00000 0.06548 0.06648 1.79245 A49 1.97542 0.00021 0.00000 0.01091 0.01028 1.98570 A50 2.05100 -0.00092 0.00000 -0.03768 -0.03968 2.01132 A51 1.88296 -0.00518 0.00000 -0.03708 -0.03676 1.84619 A52 1.92477 0.00150 0.00000 -0.01245 -0.01511 1.90966 A53 1.04523 0.00039 0.00000 0.01650 0.01617 1.06140 A54 1.79916 -0.00211 0.00000 -0.03220 -0.03234 1.76682 A55 1.79105 -0.00181 0.00000 -0.02933 -0.02951 1.76155 A56 1.87835 0.00494 0.00000 0.04016 0.03988 1.91822 A57 1.88735 0.00485 0.00000 0.03702 0.03649 1.92384 D1 0.01241 0.00001 0.00000 -0.00518 -0.00540 0.00701 D2 -2.90983 -0.00118 0.00000 -0.01013 -0.01047 -2.92031 D3 2.91914 0.00110 0.00000 0.00351 0.00359 2.92273 D4 -0.00310 -0.00009 0.00000 -0.00143 -0.00149 -0.00459 D5 -0.78644 -0.00399 0.00000 -0.08148 -0.08088 -0.86732 D6 3.08475 0.00022 0.00000 0.00527 0.00552 3.09027 D7 1.07293 0.00019 0.00000 -0.01489 -0.01466 1.05828 D8 1.46888 0.00239 0.00000 0.00235 0.00248 1.47135 D9 2.58947 -0.00513 0.00000 -0.09132 -0.09100 2.49848 D10 0.17748 -0.00092 0.00000 -0.00458 -0.00460 0.17288 D11 -1.83434 -0.00095 0.00000 -0.02473 -0.02477 -1.85911 D12 -1.43840 0.00125 0.00000 -0.00749 -0.00764 -1.44604 D13 0.78197 0.00423 0.00000 0.09429 0.09336 0.87533 D14 -3.06060 -0.00140 0.00000 -0.01216 -0.01222 -3.07282 D15 -1.09581 -0.00069 0.00000 0.00902 0.00907 -1.08675 D16 -2.57798 0.00535 0.00000 0.09966 0.09887 -2.47910 D17 -0.13736 -0.00029 0.00000 -0.00679 -0.00671 -0.14407 D18 1.82743 0.00043 0.00000 0.01439 0.01458 1.84201 D19 -0.75693 -0.00513 0.00000 -0.09567 -0.09462 -0.85155 D20 1.36844 -0.00323 0.00000 -0.07376 -0.07294 1.29550 D21 -2.90066 -0.00368 0.00000 -0.07460 -0.07370 -2.97436 D22 3.06461 -0.00016 0.00000 0.00522 0.00475 3.06936 D23 -1.09320 0.00174 0.00000 0.02713 0.02643 -1.06677 D24 0.92088 0.00129 0.00000 0.02629 0.02568 0.94656 D25 1.14663 -0.00335 0.00000 -0.04525 -0.04557 1.10106 D26 -3.01118 -0.00144 0.00000 -0.02334 -0.02389 -3.03507 D27 -0.99710 -0.00189 0.00000 -0.02418 -0.02465 -1.02174 D28 0.97279 0.00184 0.00000 0.01133 0.01214 0.98493 D29 -1.17865 0.00036 0.00000 0.01198 0.01211 -1.16654 D30 3.06848 -0.00351 0.00000 -0.01440 -0.01374 3.05474 D31 -1.13084 0.00317 0.00000 0.01999 0.02063 -1.11021 D32 3.00090 0.00169 0.00000 0.02064 0.02061 3.02151 D33 0.96485 -0.00217 0.00000 -0.00574 -0.00525 0.95960 D34 3.10075 0.00217 0.00000 0.00820 0.00808 3.10883 D35 0.94931 0.00068 0.00000 0.00885 0.00805 0.95736 D36 -1.08675 -0.00318 0.00000 -0.01753 -0.01780 -1.10455 D37 0.02239 0.00064 0.00000 0.01310 0.01302 0.03542 D38 2.12862 0.00183 0.00000 0.03200 0.03144 2.16006 D39 -2.10842 0.00208 0.00000 0.04438 0.04367 -2.06475 D40 -2.10047 -0.00104 0.00000 -0.01454 -0.01406 -2.11454 D41 0.00576 0.00014 0.00000 0.00436 0.00435 0.01011 D42 2.05190 0.00039 0.00000 0.01674 0.01658 2.06848 D43 2.13442 -0.00143 0.00000 -0.02839 -0.02772 2.10670 D44 -2.04253 -0.00024 0.00000 -0.00949 -0.00931 -2.05184 D45 0.00361 0.00001 0.00000 0.00289 0.00293 0.00654 D46 1.60139 -0.00071 0.00000 -0.04378 -0.04398 1.55741 D47 -0.53326 0.00027 0.00000 -0.00945 -0.00871 -0.54197 D48 -2.62434 -0.00070 0.00000 -0.02966 -0.02923 -2.65357 D49 0.72674 0.00428 0.00000 0.07393 0.07330 0.80004 D50 -3.11448 0.00066 0.00000 -0.00672 -0.00653 -3.12101 D51 -1.16289 0.00293 0.00000 0.04106 0.04101 -1.12189 D52 -1.22445 0.00279 0.00000 0.04254 0.04285 -1.18160 D53 -1.38867 0.00240 0.00000 0.05432 0.05390 -1.33477 D54 1.05329 -0.00122 0.00000 -0.02633 -0.02593 1.02737 D55 3.00488 0.00105 0.00000 0.02145 0.02161 3.02649 D56 2.94332 0.00091 0.00000 0.02294 0.02345 2.96677 D57 2.88840 0.00288 0.00000 0.05624 0.05573 2.94413 D58 -0.95282 -0.00074 0.00000 -0.02441 -0.02409 -0.97691 D59 0.99877 0.00152 0.00000 0.02336 0.02344 1.02221 D60 0.93721 0.00139 0.00000 0.02485 0.02528 0.96249 D61 0.53098 -0.00008 0.00000 0.00521 0.00447 0.53545 D62 -1.62305 0.00013 0.00000 0.03214 0.03253 -1.59052 D63 2.61888 0.00075 0.00000 0.02528 0.02500 2.64388 D64 -0.99178 -0.00161 0.00000 -0.01093 -0.01129 -1.00308 D65 -3.04472 0.00355 0.00000 0.01884 0.01856 -3.02616 D66 1.10751 -0.00295 0.00000 -0.02018 -0.02097 1.08654 D67 -0.94542 0.00222 0.00000 0.00958 0.00889 -0.93654 D68 -3.13662 -0.00178 0.00000 -0.00768 -0.00742 3.13915 D69 1.09363 0.00338 0.00000 0.02209 0.02244 1.11607 D70 -0.57385 -0.00018 0.00000 -0.00935 -0.00863 -0.58248 D71 1.12177 -0.00106 0.00000 -0.02304 -0.02274 1.09903 D72 0.57584 -0.00002 0.00000 0.01070 0.01006 0.58591 D73 -1.13374 0.00138 0.00000 0.02957 0.02920 -1.10453 D74 2.62087 -0.00033 0.00000 -0.00873 -0.00874 2.61213 D75 -2.58738 -0.00046 0.00000 0.00000 0.00009 -2.58730 D76 -1.56790 0.00046 0.00000 -0.00330 -0.00324 -1.57114 D77 -0.49297 0.00033 0.00000 0.00542 0.00558 -0.48739 D78 0.51896 -0.00096 0.00000 -0.01059 -0.01079 0.50817 D79 1.59389 -0.00108 0.00000 -0.00186 -0.00197 1.59192 D80 1.87332 -0.00108 0.00000 -0.00136 -0.00202 1.87130 D81 -2.32009 0.00017 0.00000 0.00481 0.00445 -2.31564 D82 -0.23635 -0.00052 0.00000 -0.00893 -0.00897 -0.24531 D83 -1.87390 0.00037 0.00000 -0.00680 -0.00610 -1.88000 D84 2.31598 -0.00092 0.00000 -0.01199 -0.01180 2.30418 D85 0.23642 -0.00042 0.00000 -0.00081 -0.00112 0.23529 D86 0.01261 -0.00014 0.00000 0.00125 0.00119 0.01380 D87 1.95596 0.00505 0.00000 0.07659 0.07569 2.03165 D88 -2.13922 0.00190 0.00000 -0.00140 -0.00040 -2.13962 D89 -2.09427 -0.00342 0.00000 -0.06381 -0.06357 -2.15784 D90 -0.15092 0.00177 0.00000 0.01153 0.01093 -0.14000 D91 2.03709 -0.00138 0.00000 -0.06645 -0.06516 1.97193 D92 2.15000 -0.00345 0.00000 -0.01148 -0.01204 2.13796 D93 -2.18983 0.00173 0.00000 0.06386 0.06246 -2.12738 D94 -0.00183 -0.00141 0.00000 -0.01413 -0.01363 -0.01546 D95 1.92344 -0.00234 0.00000 -0.00371 -0.00362 1.91982 D96 -0.14310 0.00119 0.00000 0.00879 0.00883 -0.13427 D97 -2.26232 0.00141 0.00000 0.06601 0.06548 -2.19684 D98 -1.96176 0.00263 0.00000 0.00715 0.00762 -1.95414 D99 0.14530 0.00112 0.00000 0.01403 0.01394 0.15924 D100 2.40638 -0.00284 0.00000 -0.07119 -0.07054 2.33584 Item Value Threshold Converged? Maximum Force 0.029236 0.000450 NO RMS Force 0.005008 0.000300 NO Maximum Displacement 0.213181 0.001800 NO RMS Displacement 0.046314 0.001200 NO Predicted change in Energy=-5.295429D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.028943 0.664529 -0.707285 2 6 0 -2.001663 -0.662987 -0.719749 3 6 0 -0.872324 -1.290781 0.009108 4 6 0 -0.664461 -0.772022 1.443082 5 6 0 -0.662898 0.776833 1.444791 6 6 0 -0.919133 1.315836 0.026795 7 1 0 -2.682891 1.233687 -1.364500 8 1 0 -2.636209 -1.244315 -1.386045 9 1 0 -0.808973 -2.378626 -0.054903 10 1 0 -1.433388 -1.162643 2.120538 11 1 0 -1.425228 1.164907 2.131808 12 1 0 -0.901280 2.406704 0.003258 13 1 0 0.286897 1.186395 1.792115 14 1 0 0.284283 -1.180289 1.796471 15 6 0 2.304361 0.001143 0.315238 16 6 0 0.426396 0.776782 -0.815755 17 6 0 0.416382 -0.759341 -0.787925 18 1 0 2.265822 0.008109 1.414113 19 1 0 0.467686 1.170257 -1.854545 20 1 0 0.312157 -1.242203 -1.762240 21 1 0 3.354445 -0.011232 -0.004848 22 8 0 1.641772 -1.140084 -0.205050 23 8 0 1.661966 1.142871 -0.220485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327854 0.000000 3 C 2.382063 1.483498 0.000000 4 C 2.923965 2.545160 1.539025 0.000000 5 C 2.551494 2.924142 2.525880 1.548857 0.000000 6 C 1.481470 2.375908 2.607097 2.535721 1.538471 7 H 1.087897 2.115927 3.396747 3.997430 3.490158 8 H 2.114987 1.088366 2.249423 3.480634 3.999078 9 H 3.342861 2.192703 1.091566 2.201368 3.496761 10 H 3.419039 2.939358 2.188458 1.096714 2.193594 11 H 2.945387 3.435819 3.292713 2.191986 1.097151 12 H 2.193552 3.340148 3.697603 3.497639 2.188909 13 H 3.447094 3.868744 3.264859 2.205063 1.091093 14 H 3.875972 3.438679 2.131809 1.091641 2.202534 15 C 4.501462 4.478182 3.442980 3.268596 3.268365 16 C 2.460296 2.824468 2.577186 2.948068 2.509308 17 C 2.830816 2.420924 1.605756 2.479067 2.917138 18 H 4.834897 4.818212 3.675475 3.032491 3.028082 19 H 2.793764 3.278144 3.365343 3.991058 3.509789 20 H 3.198329 2.603084 2.131439 3.383629 3.913092 21 H 5.470917 5.442771 4.416221 4.338998 4.342988 22 O 4.121046 3.710412 2.527697 2.858412 3.421703 23 O 3.753478 4.114920 3.521079 3.441879 2.883075 6 7 8 9 10 6 C 0.000000 7 H 2.247953 0.000000 8 H 3.390994 2.478535 0.000000 9 H 3.697007 4.274976 2.529306 0.000000 10 H 3.284978 4.410119 3.708042 2.569252 0.000000 11 H 2.170252 3.716264 4.432394 4.209287 2.327591 12 H 1.091268 2.533943 4.274352 4.786574 4.184048 13 H 2.141872 4.334292 4.955159 4.161944 2.930055 14 H 3.287948 4.962170 4.319928 2.461464 1.748063 15 C 3.493212 5.404939 5.371663 3.936135 4.310948 16 C 1.676579 3.190227 3.713436 3.472986 3.980199 17 C 2.598793 3.729623 3.148215 2.158911 3.470369 18 H 3.711972 5.806246 5.782678 4.160394 3.943837 19 H 2.341773 3.189091 3.960279 4.178891 4.985759 20 H 3.355635 3.906219 2.972270 2.337390 4.257843 21 H 4.474994 6.312519 6.270257 4.789687 5.363427 22 O 3.555774 5.067724 4.439227 2.750033 3.855578 23 O 2.598680 4.493863 5.052870 4.305101 4.514089 11 12 13 14 15 11 H 0.000000 12 H 2.519387 0.000000 13 H 1.745630 2.470005 0.000000 14 H 2.921441 4.181828 2.366689 0.000000 15 C 4.308609 4.019974 2.766975 2.769575 0.000000 16 C 3.502468 2.256136 2.643526 3.267116 2.325407 17 C 3.952100 3.519381 3.234078 2.621783 2.315118 18 H 3.934097 4.215959 2.333964 2.342004 1.099572 19 H 4.412954 2.618072 3.651175 4.346103 3.073787 20 H 4.896560 4.231305 4.304900 3.559359 3.135395 21 H 5.365992 4.894657 3.751431 3.746643 1.097854 22 O 4.492258 4.369235 3.352143 2.418776 1.418494 23 O 3.881306 2.866630 2.437882 3.370933 1.415349 16 17 18 19 20 16 C 0.000000 17 C 1.536408 0.000000 18 H 2.991097 2.976303 0.000000 19 H 1.111581 2.205370 3.907430 0.000000 20 H 2.232753 1.092387 3.933104 2.419229 0.000000 21 H 3.138791 3.131308 1.788554 3.626386 3.722798 22 O 2.350421 1.409358 2.080739 3.071968 2.050158 23 O 1.419508 2.343475 2.079480 2.024157 3.144451 21 22 23 21 H 0.000000 22 O 2.060979 0.000000 23 O 2.059838 2.283096 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 2.052306 -0.646796 -0.640903 2 6 0 2.019491 0.680649 -0.643892 3 6 0 0.859621 1.297721 0.045086 4 6 0 0.598110 0.766477 1.465646 5 6 0 0.603534 -0.782334 1.455001 6 6 0 0.917569 -1.308732 0.043909 7 1 0 2.734081 -1.207830 -1.276468 8 1 0 2.676996 1.270045 -1.280163 9 1 0 0.793873 2.385771 -0.012726 10 1 0 1.338123 1.154848 2.175807 11 1 0 1.340126 -1.172730 2.168278 12 1 0 0.905619 -2.399440 0.011035 13 1 0 -0.357262 -1.198721 1.761559 14 1 0 -0.365597 1.167839 1.784793 15 6 0 -2.320702 -0.010097 0.216170 16 6 0 -0.396363 -0.768573 -0.846443 17 6 0 -0.394441 0.767302 -0.806053 18 1 0 -2.325207 -0.025808 1.315621 19 1 0 -0.395138 -1.153784 -1.889143 20 1 0 -0.254331 1.258485 -1.771671 21 1 0 -3.357487 0.000422 -0.144733 22 8 0 -1.643444 1.138110 -0.268667 23 8 0 -1.652623 -1.144710 -0.302998 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9978886 1.1813766 1.0886526 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 677.0440077647 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= 8.07D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcw114\Desktop\2017comlab\exercise 2\exo_PS_opt_B3LYP_01_ex2_3001.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999806 -0.004847 0.019018 -0.001467 Ang= -2.26 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=164757679. 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) = -500.568582993 A.U. after 12 cycles NFock= 12 Conv=0.98D-08 -V/T= 2.0091 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 -0.006847852 0.013053408 -0.005062910 2 6 -0.009574265 -0.014851932 -0.005258421 3 6 0.032844132 0.004412968 -0.002564903 4 6 -0.008875160 -0.003541745 0.005909785 5 6 -0.011197884 0.002586491 0.005915988 6 6 0.047187197 -0.005392724 -0.018218100 7 1 -0.002831088 0.001443659 0.004422746 8 1 -0.002723832 -0.001425797 0.004385082 9 1 -0.007027718 -0.001838565 0.003178348 10 1 -0.001244758 0.000733669 -0.001749155 11 1 -0.000886662 -0.001077920 -0.000953589 12 1 -0.003803743 0.000747183 -0.000215633 13 1 0.001652838 0.000021191 0.000377947 14 1 0.001147801 0.000420423 0.001580660 15 6 -0.003773203 -0.000891888 -0.005784471 16 6 -0.013067556 0.011626175 -0.001449310 17 6 -0.021145847 -0.010631610 0.001431135 18 1 -0.001835862 -0.000137514 0.001039870 19 1 -0.008389346 -0.000559019 0.011410457 20 1 0.009278002 0.004964488 -0.005140653 21 1 -0.000355450 0.000030711 -0.000759287 22 8 0.008491110 -0.002189664 0.002755032 23 8 0.002979147 0.002498010 0.004749380 ------------------------------------------------------------------- Cartesian Forces: Max 0.047187197 RMS 0.009405378 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012872373 RMS 0.002816645 Search for a local minimum. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -3.66D-02 DEPred=-5.30D-02 R= 6.91D-01 TightC=F SS= 1.41D+00 RLast= 7.93D-01 DXNew= 1.2000D+00 2.3804D+00 Trust test= 6.91D-01 RLast= 7.93D-01 DXMaxT set to 1.20D+00 ITU= 1 1 -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01049 0.01476 0.01721 0.01987 0.02059 Eigenvalues --- 0.02129 0.02254 0.02468 0.02731 0.02863 Eigenvalues --- 0.03187 0.03277 0.03887 0.04059 0.04409 Eigenvalues --- 0.04477 0.04997 0.05352 0.05662 0.05721 Eigenvalues --- 0.05817 0.05859 0.06109 0.06382 0.06737 Eigenvalues --- 0.06983 0.07141 0.07538 0.07691 0.08131 Eigenvalues --- 0.08787 0.09381 0.09769 0.10440 0.12366 Eigenvalues --- 0.14138 0.15395 0.15640 0.17409 0.18598 Eigenvalues --- 0.21654 0.24576 0.26583 0.26855 0.29566 Eigenvalues --- 0.30357 0.31222 0.32386 0.32511 0.33005 Eigenvalues --- 0.33146 0.34106 0.34758 0.34762 0.35336 Eigenvalues --- 0.35349 0.36328 0.37037 0.38870 0.40199 Eigenvalues --- 0.43342 0.43648 0.52123 RFO step: Lambda=-1.12486052D-02 EMin= 1.04894829D-02 Quartic linear search produced a step of 0.30110. Iteration 1 RMS(Cart)= 0.03569626 RMS(Int)= 0.00525926 Iteration 2 RMS(Cart)= 0.00457538 RMS(Int)= 0.00104426 Iteration 3 RMS(Cart)= 0.00001087 RMS(Int)= 0.00104422 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00104422 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50928 0.01287 -0.01677 0.03821 0.02228 2.53157 R2 2.79957 0.00752 0.02801 0.03293 0.06166 2.86123 R3 2.05583 -0.00021 -0.00009 -0.00027 -0.00036 2.05547 R4 2.80341 0.00769 0.03002 0.03241 0.06241 2.86581 R5 2.05671 -0.00033 -0.00028 -0.00073 -0.00101 2.05570 R6 2.90834 0.00197 0.00760 0.00855 0.01628 2.92462 R7 2.06276 0.00124 0.00115 0.00437 0.00552 2.06828 R8 3.03444 -0.00220 -0.13779 0.05886 -0.07972 2.95472 R9 2.92691 0.00215 -0.00118 0.00795 0.00690 2.93381 R10 2.07249 -0.00047 -0.00056 -0.00465 -0.00521 2.06728 R11 2.06290 0.00133 -0.00007 0.00175 0.00200 2.06490 R12 2.90729 0.00254 0.00597 0.01019 0.01689 2.92418 R13 2.07332 -0.00036 -0.00041 -0.00389 -0.00430 2.06902 R14 2.06187 -0.00016 0.00036 0.00111 0.00204 2.06390 R15 2.06220 0.00069 0.00106 0.00247 0.00353 2.06573 R16 3.16827 -0.01244 -0.11776 -0.12869 -0.24704 2.92124 R17 4.42531 -0.01250 -0.07118 -0.18079 -0.25110 4.17421 R18 4.41055 -0.00224 -0.01516 -0.00481 -0.01917 4.39138 R19 4.42575 -0.00008 -0.01547 0.03520 0.01970 4.44545 R20 2.07789 0.00316 0.00249 0.01074 0.01261 2.09050 R21 2.07464 -0.00012 0.00133 0.00012 0.00145 2.07609 R22 2.68056 -0.00141 0.00278 -0.01035 -0.00775 2.67282 R23 2.67462 0.00090 0.00269 -0.00492 -0.00321 2.67141 R24 2.90339 0.00873 0.03751 0.02442 0.06117 2.96456 R25 2.10058 -0.00223 0.00964 -0.01437 -0.00608 2.09450 R26 2.68248 0.00357 0.01326 0.00890 0.02151 2.70400 R27 2.06431 0.00151 0.00447 0.00616 0.01063 2.07495 R28 2.66330 0.00510 0.01451 0.01886 0.03314 2.69644 A1 2.01394 -0.00139 -0.00573 -0.00159 -0.00857 2.00538 A2 2.12906 0.00175 0.00434 0.01663 0.02106 2.15012 A3 2.11724 -0.00010 0.00191 -0.00371 -0.00208 2.11515 A4 2.01984 -0.00298 -0.00656 -0.01793 -0.02595 1.99389 A5 2.12676 0.00231 0.00390 0.02082 0.02541 2.15217 A6 2.11599 0.00082 0.00290 0.00238 0.00588 2.12187 A7 2.00198 -0.00291 -0.01215 -0.04245 -0.05862 1.94336 A8 2.02318 -0.00228 -0.00476 -0.02516 -0.03326 1.98992 A9 1.79983 0.00142 0.00498 0.01230 0.01975 1.81958 A10 1.96354 -0.00065 -0.00649 -0.01148 -0.02338 1.94016 A11 1.81577 0.00254 0.02313 0.02980 0.05349 1.86926 A12 1.82776 0.00363 0.00449 0.06062 0.06521 1.89297 A13 1.91584 0.00047 -0.00515 -0.00168 -0.00883 1.90701 A14 1.93992 -0.00026 0.00698 -0.00506 0.00236 1.94228 A15 1.86810 -0.00132 -0.00775 -0.01118 -0.01782 1.85028 A16 1.93499 0.00085 0.00421 0.00645 0.01125 1.94625 A17 1.95278 -0.00084 0.00146 -0.00725 -0.00593 1.94685 A18 1.85060 0.00102 0.00037 0.01849 0.01836 1.86896 A19 1.92748 0.00126 -0.00418 0.00281 -0.00269 1.92478 A20 1.93232 0.00025 0.00463 -0.00027 0.00468 1.93700 A21 1.95692 -0.00031 0.00082 0.00084 0.00133 1.95825 A22 1.91506 0.00043 0.00414 0.00194 0.00621 1.92127 A23 1.88270 -0.00242 -0.00535 -0.01726 -0.02146 1.86124 A24 1.84704 0.00071 0.00013 0.01185 0.01178 1.85882 A25 2.01246 -0.00398 -0.00955 -0.04742 -0.06056 1.95191 A26 2.02756 -0.00170 -0.00399 -0.02500 -0.03133 1.99623 A27 1.78323 0.00265 0.00171 0.03855 0.04252 1.82576 A28 1.58902 0.00259 -0.00179 0.03297 0.03183 1.62086 A29 1.94698 0.00050 -0.00574 0.00176 -0.00740 1.93958 A30 1.78941 0.00342 0.01918 0.04455 0.06438 1.85379 A31 2.23961 0.00425 0.02546 0.06871 0.09628 2.33590 A32 1.87280 0.00056 0.00564 0.00753 0.01322 1.88602 A33 1.60593 -0.00055 0.00178 -0.01740 -0.01670 1.58923 A34 2.09096 0.00038 -0.00503 -0.00225 -0.00723 2.08373 A35 2.08599 -0.00053 -0.00539 -0.00763 -0.01247 2.07353 A36 1.90177 0.00076 0.00052 -0.00430 -0.00330 1.89848 A37 1.93401 -0.00003 0.00204 0.00583 0.00747 1.94148 A38 1.93612 -0.00171 0.00298 -0.00546 -0.00315 1.93297 A39 1.90792 -0.00171 0.00006 -0.00861 -0.00850 1.89942 A40 1.91014 -0.00058 -0.00127 -0.00606 -0.00727 1.90287 A41 1.87356 0.00326 -0.00441 0.01857 0.01447 1.88803 A42 1.88297 0.00204 0.00118 0.02199 0.02251 1.90548 A43 1.98766 -0.00162 -0.00028 -0.01986 -0.02007 1.96759 A44 1.95097 0.00017 -0.00935 0.01107 0.00082 1.95179 A45 1.82960 -0.00160 -0.00775 0.00095 -0.00610 1.82350 A46 1.84239 0.00054 -0.00516 0.02764 0.02217 1.86456 A47 1.92316 -0.00051 0.00609 -0.01639 -0.01113 1.91203 A48 1.79245 0.00612 0.02002 0.07661 0.09789 1.89034 A49 1.98570 -0.00067 0.00310 -0.01115 -0.00875 1.97695 A50 2.01132 -0.00255 -0.01195 -0.02959 -0.04324 1.96808 A51 1.84619 -0.00083 -0.01107 -0.00671 -0.01768 1.82851 A52 1.90966 -0.00161 -0.00455 -0.01359 -0.02059 1.88907 A53 1.06140 0.00041 0.00487 -0.00493 -0.00024 1.06116 A54 1.76682 -0.00013 -0.00974 -0.00409 -0.01388 1.75294 A55 1.76155 0.00096 -0.00888 0.02147 0.01203 1.77358 A56 1.91822 -0.00074 0.01201 -0.00641 0.00510 1.92332 A57 1.92384 -0.00009 0.01099 -0.00787 0.00243 1.92626 D1 0.00701 -0.00019 -0.00163 -0.01769 -0.01890 -0.01189 D2 -2.92031 -0.00102 -0.00315 -0.04480 -0.04862 -2.96893 D3 2.92273 0.00108 0.00108 0.03651 0.03900 2.96173 D4 -0.00459 0.00025 -0.00045 0.00940 0.00928 0.00469 D5 -0.86732 -0.00405 -0.02435 -0.04149 -0.06373 -0.93105 D6 3.09027 0.00150 0.00166 0.03661 0.03765 3.12792 D7 1.05828 -0.00010 -0.00441 0.01430 0.00975 1.06803 D8 1.47135 0.00090 0.00075 0.04081 0.04279 1.51415 D9 2.49848 -0.00558 -0.02740 -0.09816 -0.12365 2.37483 D10 0.17288 -0.00002 -0.00138 -0.02006 -0.02227 0.15061 D11 -1.85911 -0.00162 -0.00746 -0.04237 -0.05017 -1.90928 D12 -1.44604 -0.00062 -0.00230 -0.01586 -0.01713 -1.46316 D13 0.87533 0.00480 0.02811 0.06857 0.09451 0.96985 D14 -3.07282 -0.00198 -0.00368 -0.02446 -0.02815 -3.10097 D15 -1.08675 0.00223 0.00273 0.04469 0.04680 -1.03994 D16 -2.47910 0.00583 0.02977 0.09798 0.12636 -2.35274 D17 -0.14407 -0.00095 -0.00202 0.00494 0.00369 -0.14038 D18 1.84201 0.00326 0.00439 0.07409 0.07865 1.92065 D19 -0.85155 -0.00543 -0.02849 -0.05395 -0.08090 -0.93246 D20 1.29550 -0.00420 -0.02196 -0.05037 -0.07117 1.22433 D21 -2.97436 -0.00388 -0.02219 -0.03736 -0.05832 -3.03268 D22 3.06936 0.00182 0.00143 0.04154 0.04204 3.11141 D23 -1.06677 0.00305 0.00796 0.04512 0.05178 -1.01499 D24 0.94656 0.00337 0.00773 0.05813 0.06463 1.01118 D25 1.10106 -0.00354 -0.01372 -0.04082 -0.05466 1.04640 D26 -3.03507 -0.00231 -0.00719 -0.03724 -0.04493 -3.08000 D27 -1.02174 -0.00199 -0.00742 -0.02423 -0.03208 -1.05383 D28 0.98493 0.00156 0.00365 0.01076 0.01353 0.99846 D29 -1.16654 0.00124 0.00365 0.00907 0.01185 -1.15468 D30 3.05474 -0.00030 -0.00414 -0.01666 -0.02191 3.03283 D31 -1.11021 0.00314 0.00621 0.04037 0.04734 -1.06287 D32 3.02151 0.00281 0.00621 0.03869 0.04566 3.06717 D33 0.95960 0.00128 -0.00158 0.01295 0.01189 0.97150 D34 3.10883 0.00123 0.00243 0.01453 0.01605 3.12487 D35 0.95736 0.00090 0.00242 0.01285 0.01437 0.97173 D36 -1.10455 -0.00063 -0.00536 -0.01288 -0.01939 -1.12394 D37 0.03542 -0.00060 0.00392 -0.01013 -0.00618 0.02924 D38 2.16006 0.00096 0.00947 -0.00596 0.00301 2.16307 D39 -2.06475 0.00182 0.01315 0.00930 0.02189 -2.04285 D40 -2.11454 -0.00118 -0.00423 -0.00694 -0.01066 -2.12520 D41 0.01011 0.00039 0.00131 -0.00277 -0.00147 0.00863 D42 2.06848 0.00124 0.00499 0.01249 0.01741 2.08589 D43 2.10670 -0.00247 -0.00835 -0.02975 -0.03748 2.06922 D44 -2.05184 -0.00091 -0.00280 -0.02558 -0.02829 -2.08013 D45 0.00654 -0.00005 0.00088 -0.01032 -0.00940 -0.00287 D46 1.55741 -0.00116 -0.01324 -0.02129 -0.03506 1.52234 D47 -0.54197 -0.00039 -0.00262 -0.00775 -0.00981 -0.55178 D48 -2.65357 -0.00160 -0.00880 -0.02331 -0.03207 -2.68564 D49 0.80004 0.00559 0.02207 0.05691 0.07726 0.87729 D50 -3.12101 -0.00059 -0.00197 -0.02851 -0.03058 3.13160 D51 -1.12189 0.00210 0.01235 0.00481 0.01743 -1.10445 D52 -1.18160 0.00221 0.01290 -0.00223 0.01068 -1.17093 D53 -1.33477 0.00416 0.01623 0.05409 0.06899 -1.26578 D54 1.02737 -0.00202 -0.00781 -0.03132 -0.03884 0.98853 D55 3.02649 0.00067 0.00651 0.00199 0.00917 3.03566 D56 2.96677 0.00077 0.00706 -0.00505 0.00241 2.96919 D57 2.94413 0.00442 0.01678 0.04845 0.06359 3.00772 D58 -0.97691 -0.00177 -0.00725 -0.03697 -0.04425 -1.02116 D59 1.02221 0.00092 0.00706 -0.00366 0.00376 1.02597 D60 0.96249 0.00103 0.00761 -0.01070 -0.00299 0.95950 D61 0.53545 0.00108 0.00135 0.03132 0.03204 0.56749 D62 -1.59052 0.00135 0.00979 0.03899 0.04886 -1.54167 D63 2.64388 0.00166 0.00753 0.03909 0.04625 2.69013 D64 -1.00308 -0.00054 -0.00340 0.01807 0.01411 -0.98897 D65 -3.02616 0.00104 0.00559 0.01402 0.01887 -3.00728 D66 1.08654 -0.00260 -0.00631 -0.00233 -0.00851 1.07803 D67 -0.93654 -0.00101 0.00268 -0.00638 -0.00375 -0.94028 D68 3.13915 -0.00020 -0.00223 0.02360 0.02142 -3.12262 D69 1.11607 0.00138 0.00676 0.01955 0.02619 1.14226 D70 -0.58248 -0.00128 -0.00260 -0.02558 -0.02748 -0.60996 D71 1.09903 -0.00004 -0.00685 0.00072 -0.00616 1.09287 D72 0.58591 0.00082 0.00303 0.01748 0.02003 0.60593 D73 -1.10453 0.00144 0.00879 0.03440 0.04258 -1.06195 D74 2.61213 -0.00101 -0.00263 -0.02130 -0.02376 2.58838 D75 -2.58730 -0.00049 0.00003 -0.02419 -0.02439 -2.61169 D76 -1.57114 -0.00267 -0.00098 -0.03109 -0.03177 -1.60291 D77 -0.48739 -0.00215 0.00168 -0.03399 -0.03240 -0.51979 D78 0.50817 0.00028 -0.00325 -0.00760 -0.01073 0.49743 D79 1.59192 0.00080 -0.00059 -0.01049 -0.01137 1.58055 D80 1.87130 -0.00045 -0.00061 0.00008 -0.00117 1.87013 D81 -2.31564 -0.00063 0.00134 -0.00714 -0.00608 -2.32172 D82 -0.24531 -0.00041 -0.00270 -0.00850 -0.01124 -0.25655 D83 -1.88000 -0.00089 -0.00184 -0.01184 -0.01316 -1.89316 D84 2.30418 -0.00038 -0.00355 0.00089 -0.00247 2.30171 D85 0.23529 0.00012 -0.00034 0.00387 0.00345 0.23875 D86 0.01380 -0.00050 0.00036 -0.02221 -0.02204 -0.00824 D87 2.03165 0.00533 0.02279 0.04520 0.06670 2.09835 D88 -2.13962 0.00113 -0.00012 0.00505 0.00531 -2.13431 D89 -2.15784 -0.00239 -0.01914 0.00446 -0.01442 -2.17226 D90 -0.14000 0.00344 0.00329 0.07186 0.07432 -0.06567 D91 1.97193 -0.00076 -0.01962 0.03171 0.01294 1.98486 D92 2.13796 -0.00222 -0.00363 -0.03366 -0.03744 2.10052 D93 -2.12738 0.00361 0.01881 0.03374 0.05130 -2.07608 D94 -0.01546 -0.00059 -0.00410 -0.00641 -0.01009 -0.02555 D95 1.91982 0.00135 -0.00109 0.02051 0.01911 1.93893 D96 -0.13427 0.00075 0.00266 0.00372 0.00628 -0.12798 D97 -2.19684 0.00105 0.01972 -0.02166 -0.00184 -2.19869 D98 -1.95414 0.00193 0.00229 0.03885 0.04152 -1.91262 D99 0.15924 0.00032 0.00420 0.00721 0.01113 0.17037 D100 2.33584 -0.00423 -0.02124 -0.04084 -0.06166 2.27417 Item Value Threshold Converged? Maximum Force 0.012872 0.000450 NO RMS Force 0.002817 0.000300 NO Maximum Displacement 0.184052 0.001800 NO RMS Displacement 0.037527 0.001200 NO Predicted change in Energy=-1.485345D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.009799 0.659282 -0.713637 2 6 0 -2.016475 -0.680301 -0.702325 3 6 0 -0.822095 -1.303055 -0.005568 4 6 0 -0.679431 -0.779625 1.443868 5 6 0 -0.656835 0.772636 1.427980 6 6 0 -0.825567 1.296767 -0.018148 7 1 0 -2.700933 1.253214 -1.307510 8 1 0 -2.709936 -1.279228 -1.288649 9 1 0 -0.810712 -2.397129 -0.033492 10 1 0 -1.478897 -1.162634 2.084883 11 1 0 -1.442730 1.182764 2.070566 12 1 0 -0.821743 2.389589 -0.044168 13 1 0 0.288392 1.175389 1.798348 14 1 0 0.259787 -1.190791 1.821757 15 6 0 2.291871 0.006176 0.323821 16 6 0 0.405990 0.794307 -0.805841 17 6 0 0.410890 -0.774461 -0.808742 18 1 0 2.254508 -0.007136 1.429353 19 1 0 0.429551 1.208418 -1.833665 20 1 0 0.370193 -1.197556 -1.821150 21 1 0 3.343357 0.017435 0.005676 22 8 0 1.661417 -1.135314 -0.223934 23 8 0 1.643976 1.154783 -0.185435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339647 0.000000 3 C 2.400577 1.516521 0.000000 4 C 2.914646 2.530552 1.547642 0.000000 5 C 2.535722 2.915107 2.528015 1.552507 0.000000 6 C 1.514100 2.407313 2.599855 2.543669 1.547408 7 H 1.087706 2.138506 3.429226 3.973535 3.448506 8 H 2.139779 1.087832 2.282720 3.440814 3.975606 9 H 3.352917 2.201977 1.094489 2.194571 3.493849 10 H 3.381265 2.879265 2.195699 1.093957 2.202856 11 H 2.889185 3.389560 3.297698 2.196895 1.094876 12 H 2.203096 3.359282 3.692846 3.504058 2.192932 13 H 3.443562 3.874192 3.260365 2.210072 1.092171 14 H 3.873244 3.436999 2.126544 1.092698 2.202340 15 C 4.472945 4.481749 3.394020 3.271181 3.240601 16 C 2.421316 2.837873 2.558820 2.952387 2.473868 17 C 2.815032 2.431521 1.563571 2.502614 2.921724 18 H 4.818801 4.820633 3.633716 3.033966 3.013962 19 H 2.739789 3.290931 3.349038 3.990536 3.465324 20 H 3.215400 2.686169 2.174631 3.454955 3.936151 21 H 5.439271 5.451230 4.369762 4.345864 4.312171 22 O 4.115606 3.736681 2.498730 2.896143 3.426862 23 O 3.724861 4.127179 3.486377 3.434353 2.835996 6 7 8 9 10 6 C 0.000000 7 H 2.276257 0.000000 8 H 3.435226 2.532528 0.000000 9 H 3.693958 4.303610 2.536173 0.000000 10 H 3.301247 4.340279 3.593017 2.541252 0.000000 11 H 2.180966 3.605472 4.353337 4.200254 2.345720 12 H 1.093138 2.533523 4.309783 4.786742 4.193208 13 H 2.134313 4.311435 4.954258 4.162517 2.944786 14 H 3.278901 4.952912 4.301361 2.458286 1.758707 15 C 3.391310 5.398558 5.410213 3.940758 4.322748 16 C 1.545852 3.180446 3.773811 3.501736 3.967204 17 C 2.538474 3.747489 3.197602 2.174023 3.477793 18 H 3.644487 5.799595 5.800989 4.153018 3.962728 19 H 2.208898 3.174708 4.042500 4.216497 4.961762 20 H 3.301864 3.962564 3.126887 2.455450 4.321741 21 H 4.360870 6.307539 6.324475 4.804992 5.382361 22 O 3.484602 5.090117 4.501451 2.782062 3.897814 23 O 2.479271 4.488537 5.108624 4.320261 4.503010 11 12 13 14 15 11 H 0.000000 12 H 2.512798 0.000000 13 H 1.752410 2.470130 0.000000 14 H 2.931592 4.179773 2.366469 0.000000 15 C 4.287508 3.938357 2.748675 2.793906 0.000000 16 C 3.441276 2.152300 2.634550 3.296401 2.335344 17 C 3.944243 3.480685 3.257889 2.667525 2.330275 18 H 3.936571 4.168798 2.323820 2.352431 1.106244 19 H 4.330025 2.482580 3.634905 4.375744 3.093278 20 H 4.908978 4.176839 4.328779 3.644586 3.121333 21 H 5.341198 4.793501 3.726573 3.777085 1.098621 22 O 4.502659 4.315476 3.363654 2.480423 1.414393 23 O 3.823359 2.761244 2.402795 3.383270 1.413650 16 17 18 19 20 16 C 0.000000 17 C 1.568778 0.000000 18 H 3.009223 2.999464 0.000000 19 H 1.108362 2.232179 3.931327 0.000000 20 H 2.235990 1.098014 3.941258 2.406739 0.000000 21 H 3.144871 3.144796 1.792500 3.645804 3.695024 22 O 2.374478 1.426896 2.087559 3.098678 2.054807 23 O 1.430893 2.372971 2.080949 2.048016 3.135536 21 22 23 21 H 0.000000 22 O 2.051944 0.000000 23 O 2.053773 2.290487 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 2.032162 -0.679123 -0.632028 2 6 0 2.050658 0.660380 -0.625428 3 6 0 0.833968 1.296731 0.018436 4 6 0 0.626047 0.780555 1.462571 5 6 0 0.589884 -0.771491 1.451524 6 6 0 0.814092 -1.303047 0.015679 7 1 0 2.742031 -1.281693 -1.194256 8 1 0 2.773489 1.250622 -1.184453 9 1 0 0.833808 2.390739 -0.014008 10 1 0 1.401506 1.158962 2.135040 11 1 0 1.344436 -1.186052 2.127944 12 1 0 0.801325 -2.395887 -0.006414 13 1 0 -0.373655 -1.164183 1.783522 14 1 0 -0.324330 1.201719 1.799309 15 6 0 -2.302934 0.016995 0.222139 16 6 0 -0.378801 -0.792734 -0.824706 17 6 0 -0.369172 0.775989 -0.833643 18 1 0 -2.311690 0.034502 1.328209 19 1 0 -0.363182 -1.210825 -1.851069 20 1 0 -0.282311 1.194547 -1.845028 21 1 0 -3.340263 0.013915 -0.139670 22 8 0 -1.639682 1.150499 -0.303005 23 8 0 -1.644892 -1.139485 -0.255294 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9985324 1.1943373 1.0943289 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 677.9739887987 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= 7.62D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcw114\Desktop\2017comlab\exercise 2\exo_PS_opt_B3LYP_01_ex2_3001.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999960 0.006678 0.000352 0.005857 Ang= 1.02 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=164757679. 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) = -500.580449719 A.U. after 12 cycles NFock= 12 Conv=0.91D-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 0.000327776 0.002345081 -0.001727640 2 6 0.004565693 -0.001427209 -0.001861069 3 6 0.002656087 0.002500443 -0.003763114 4 6 0.001569685 -0.000138005 -0.001975721 5 6 -0.005700829 0.002641040 0.003393685 6 6 0.003647517 -0.001191957 -0.004021288 7 1 -0.002560681 0.000348376 0.003932451 8 1 -0.002303409 -0.000139456 0.003953270 9 1 -0.002870585 0.000280646 0.000538127 10 1 -0.001450218 -0.000041219 -0.001712060 11 1 -0.001249150 -0.000352507 -0.001065753 12 1 -0.004338816 0.000662663 0.001237465 13 1 0.000436625 -0.001277302 0.002498408 14 1 0.000181472 0.000765575 0.003848470 15 6 -0.000175044 0.000324253 -0.003617697 16 6 0.008802693 -0.007535733 -0.007867994 17 6 -0.001233567 0.003427441 0.001656928 18 1 -0.002220492 -0.000540794 -0.002533438 19 1 -0.002361239 -0.002718886 0.008176349 20 1 0.002790511 0.002201270 0.001716746 21 1 -0.000226248 -0.000072792 0.000149402 22 8 0.000687278 -0.001201216 -0.000339619 23 8 0.001024940 0.001140288 -0.000615909 ------------------------------------------------------------------- Cartesian Forces: Max 0.008802693 RMS 0.002928693 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006381177 RMS 0.001291122 Search for a local minimum. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -1.19D-02 DEPred=-1.49D-02 R= 7.99D-01 TightC=F SS= 1.41D+00 RLast= 5.99D-01 DXNew= 2.0182D+00 1.7968D+00 Trust test= 7.99D-01 RLast= 5.99D-01 DXMaxT set to 1.80D+00 ITU= 1 1 1 -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01055 0.01486 0.01742 0.01991 0.02057 Eigenvalues --- 0.02155 0.02253 0.02526 0.02841 0.03116 Eigenvalues --- 0.03157 0.03809 0.03949 0.04009 0.04529 Eigenvalues --- 0.05079 0.05142 0.05320 0.05641 0.05702 Eigenvalues --- 0.05732 0.06002 0.06330 0.06453 0.06974 Eigenvalues --- 0.07039 0.07162 0.07501 0.07878 0.08300 Eigenvalues --- 0.08465 0.09189 0.09334 0.10605 0.12017 Eigenvalues --- 0.14075 0.15599 0.15738 0.17003 0.18413 Eigenvalues --- 0.21670 0.24698 0.26534 0.26557 0.29139 Eigenvalues --- 0.30314 0.31191 0.32379 0.32511 0.32944 Eigenvalues --- 0.33081 0.34106 0.34754 0.34764 0.35338 Eigenvalues --- 0.35348 0.35911 0.37057 0.38835 0.40449 Eigenvalues --- 0.43149 0.43690 0.52690 RFO step: Lambda=-4.23088064D-03 EMin= 1.05513532D-02 Quartic linear search produced a step of 0.09395. Iteration 1 RMS(Cart)= 0.02803848 RMS(Int)= 0.00086053 Iteration 2 RMS(Cart)= 0.00086026 RMS(Int)= 0.00037873 Iteration 3 RMS(Cart)= 0.00000083 RMS(Int)= 0.00037873 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53157 -0.00054 0.00209 -0.00012 0.00247 2.53404 R2 2.86123 -0.00160 0.00579 0.00578 0.01152 2.87275 R3 2.05547 -0.00033 -0.00003 -0.00103 -0.00106 2.05440 R4 2.86581 -0.00261 0.00586 0.00601 0.01234 2.87815 R5 2.05570 -0.00059 -0.00009 -0.00189 -0.00199 2.05372 R6 2.92462 -0.00081 0.00153 0.00251 0.00420 2.92882 R7 2.06828 -0.00032 0.00052 -0.00029 0.00023 2.06851 R8 2.95472 0.00176 -0.00749 -0.00603 -0.01383 2.94089 R9 2.93381 -0.00142 0.00065 0.00033 0.00070 2.93451 R10 2.06728 0.00007 -0.00049 -0.00056 -0.00105 2.06623 R11 2.06490 0.00054 0.00019 0.00397 0.00415 2.06905 R12 2.92418 0.00011 0.00159 0.00463 0.00608 2.93025 R13 2.06902 0.00014 -0.00040 -0.00028 -0.00068 2.06833 R14 2.06390 0.00083 0.00019 0.00413 0.00445 2.06835 R15 2.06573 0.00062 0.00033 0.00241 0.00274 2.06847 R16 2.92124 0.00577 -0.02321 0.06487 0.04140 2.96264 R17 4.17421 -0.00151 -0.02359 -0.00908 -0.03268 4.14153 R18 4.39138 0.00111 -0.00180 0.07214 0.07057 4.46195 R19 4.44545 -0.00052 0.00185 0.01597 0.01811 4.46356 R20 2.09050 0.00124 0.00118 0.00457 0.00575 2.09625 R21 2.07609 -0.00026 0.00014 0.00015 0.00029 2.07638 R22 2.67282 -0.00086 -0.00073 -0.00232 -0.00317 2.66965 R23 2.67141 -0.00143 -0.00030 -0.00367 -0.00411 2.66730 R24 2.96456 -0.00380 0.00575 -0.00291 0.00245 2.96701 R25 2.09450 -0.00638 -0.00057 -0.02074 -0.02128 2.07322 R26 2.70400 -0.00104 0.00202 0.00013 0.00202 2.70601 R27 2.07495 -0.00253 0.00100 -0.00483 -0.00383 2.07111 R28 2.69644 -0.00093 0.00311 0.00228 0.00526 2.70171 A1 2.00538 -0.00103 -0.00080 -0.00830 -0.00946 1.99592 A2 2.15012 0.00034 0.00198 0.00815 0.00959 2.15971 A3 2.11515 0.00085 -0.00020 0.00744 0.00668 2.12184 A4 1.99389 0.00079 -0.00244 0.00469 0.00184 1.99573 A5 2.15217 -0.00028 0.00239 0.00509 0.00616 2.15833 A6 2.12187 -0.00027 0.00055 0.00332 0.00254 2.12441 A7 1.94336 -0.00202 -0.00551 -0.02758 -0.03399 1.90937 A8 1.98992 -0.00089 -0.00313 -0.02007 -0.02475 1.96517 A9 1.81958 0.00216 0.00186 0.02571 0.02821 1.84779 A10 1.94016 -0.00021 -0.00220 -0.00942 -0.01339 1.92677 A11 1.86926 0.00072 0.00503 0.01707 0.02240 1.89166 A12 1.89297 0.00060 0.00613 0.02099 0.02729 1.92026 A13 1.90701 0.00053 -0.00083 0.00620 0.00529 1.91230 A14 1.94228 -0.00061 0.00022 -0.02295 -0.02291 1.91937 A15 1.85028 -0.00028 -0.00167 0.01810 0.01671 1.86698 A16 1.94625 -0.00067 0.00106 -0.00946 -0.00845 1.93780 A17 1.94685 0.00056 -0.00056 0.00285 0.00169 1.94855 A18 1.86896 0.00048 0.00173 0.00628 0.00832 1.87728 A19 1.92478 -0.00098 -0.00025 -0.00866 -0.00937 1.91541 A20 1.93700 0.00044 0.00044 0.00619 0.00681 1.94381 A21 1.95825 -0.00032 0.00013 -0.01669 -0.01676 1.94149 A22 1.92127 0.00009 0.00058 -0.00221 -0.00161 1.91966 A23 1.86124 0.00011 -0.00202 0.00492 0.00317 1.86441 A24 1.85882 0.00070 0.00111 0.01719 0.01828 1.87710 A25 1.95191 -0.00131 -0.00569 -0.02650 -0.03328 1.91863 A26 1.99623 -0.00150 -0.00294 -0.02353 -0.02728 1.96895 A27 1.82576 0.00155 0.00399 0.01735 0.02188 1.84763 A28 1.62086 0.00229 0.00299 0.01722 0.02084 1.64170 A29 1.93958 -0.00032 -0.00070 -0.00156 -0.00380 1.93578 A30 1.85379 0.00052 0.00605 0.01398 0.02047 1.87426 A31 2.33590 -0.00064 0.00905 0.01811 0.02731 2.36320 A32 1.88602 0.00147 0.00124 0.02706 0.02822 1.91423 A33 1.58923 0.00169 -0.00157 0.01842 0.01685 1.60609 A34 2.08373 -0.00072 -0.00068 -0.00794 -0.00908 2.07465 A35 2.07353 -0.00081 -0.00117 -0.00792 -0.00992 2.06361 A36 1.89848 0.00068 -0.00031 -0.00039 -0.00060 1.89788 A37 1.94148 -0.00097 0.00070 -0.00355 -0.00295 1.93854 A38 1.93297 -0.00082 -0.00030 -0.00411 -0.00452 1.92846 A39 1.89942 -0.00016 -0.00080 -0.00058 -0.00138 1.89803 A40 1.90287 -0.00020 -0.00068 0.00085 0.00016 1.90303 A41 1.88803 0.00148 0.00136 0.00789 0.00935 1.89738 A42 1.90548 -0.00046 0.00211 -0.00355 -0.00170 1.90378 A43 1.96759 -0.00021 -0.00189 0.00561 0.00358 1.97117 A44 1.95179 0.00120 0.00008 0.01941 0.01921 1.97100 A45 1.82350 0.00112 -0.00057 0.00575 0.00528 1.82878 A46 1.86456 -0.00016 0.00208 0.01387 0.01565 1.88021 A47 1.91203 -0.00010 -0.00105 -0.00391 -0.00515 1.90688 A48 1.89034 0.00112 0.00920 0.02188 0.03127 1.92162 A49 1.97695 0.00018 -0.00082 0.00416 0.00314 1.98009 A50 1.96808 -0.00107 -0.00406 -0.01384 -0.01796 1.95012 A51 1.82851 0.00069 -0.00166 -0.00196 -0.00357 1.82494 A52 1.88907 -0.00089 -0.00193 -0.00774 -0.01010 1.87898 A53 1.06116 -0.00019 -0.00002 -0.01765 -0.01802 1.04314 A54 1.75294 0.00210 -0.00130 0.02830 0.02703 1.77997 A55 1.77358 0.00158 0.00113 0.02428 0.02561 1.79918 A56 1.92332 -0.00162 0.00048 -0.00543 -0.00510 1.91823 A57 1.92626 -0.00169 0.00023 -0.00956 -0.00953 1.91673 D1 -0.01189 -0.00039 -0.00178 0.00415 0.00237 -0.00953 D2 -2.96893 -0.00182 -0.00457 -0.07460 -0.07933 -3.04825 D3 2.96173 0.00073 0.00366 0.05314 0.05696 3.01869 D4 0.00469 -0.00069 0.00087 -0.02560 -0.02473 -0.02004 D5 -0.93105 -0.00193 -0.00599 -0.03722 -0.04262 -0.97367 D6 3.12792 0.00094 0.00354 0.00823 0.01110 3.13902 D7 1.06803 -0.00106 0.00092 -0.02352 -0.02256 1.04547 D8 1.51415 -0.00187 0.00402 -0.01824 -0.01422 1.49993 D9 2.37483 -0.00299 -0.01162 -0.08526 -0.09625 2.27857 D10 0.15061 -0.00012 -0.00209 -0.03981 -0.04253 0.10808 D11 -1.90928 -0.00212 -0.00471 -0.07156 -0.07619 -1.98548 D12 -1.46316 -0.00292 -0.00161 -0.06627 -0.06785 -1.53102 D13 0.96985 0.00171 0.00888 0.01566 0.02402 0.99386 D14 -3.10097 -0.00102 -0.00264 -0.03708 -0.03908 -3.14005 D15 -1.03994 0.00062 0.00440 -0.00567 -0.00122 -1.04117 D16 -2.35274 0.00310 0.01187 0.09309 0.10437 -2.24837 D17 -0.14038 0.00037 0.00035 0.04035 0.04128 -0.09910 D18 1.92065 0.00201 0.00739 0.07176 0.07913 1.99978 D19 -0.93246 -0.00108 -0.00760 -0.00742 -0.01464 -0.94709 D20 1.22433 -0.00197 -0.00669 -0.03065 -0.03689 1.18743 D21 -3.03268 -0.00187 -0.00548 -0.02450 -0.02939 -3.06207 D22 3.11141 0.00190 0.00395 0.04917 0.05281 -3.11897 D23 -1.01499 0.00101 0.00486 0.02593 0.03055 -0.98444 D24 1.01118 0.00111 0.00607 0.03208 0.03805 1.04924 D25 1.04640 0.00087 -0.00514 0.01871 0.01356 1.05996 D26 -3.08000 -0.00002 -0.00422 -0.00452 -0.00870 -3.08870 D27 -1.05383 0.00008 -0.00301 0.00163 -0.00120 -1.05502 D28 0.99846 -0.00099 0.00127 -0.00588 -0.00452 0.99395 D29 -1.15468 -0.00032 0.00111 -0.00040 0.00083 -1.15386 D30 3.03283 -0.00009 -0.00206 -0.00835 -0.01045 3.02238 D31 -1.06287 -0.00006 0.00445 0.00538 0.00987 -1.05300 D32 3.06717 0.00061 0.00429 0.01086 0.01521 3.08238 D33 0.97150 0.00085 0.00112 0.00291 0.00394 0.97543 D34 3.12487 -0.00054 0.00151 -0.00457 -0.00299 3.12189 D35 0.97173 0.00013 0.00135 0.00091 0.00235 0.97408 D36 -1.12394 0.00037 -0.00182 -0.00704 -0.00892 -1.13286 D37 0.02924 -0.00033 -0.00058 -0.01564 -0.01623 0.01301 D38 2.16307 -0.00059 0.00028 -0.02019 -0.02012 2.14295 D39 -2.04285 0.00039 0.00206 -0.00528 -0.00356 -2.04641 D40 -2.12520 0.00052 -0.00100 0.01560 0.01471 -2.11049 D41 0.00863 0.00027 -0.00014 0.01106 0.01083 0.01946 D42 2.08589 0.00125 0.00164 0.02597 0.02738 2.11328 D43 2.06922 -0.00002 -0.00352 0.01211 0.00874 2.07797 D44 -2.08013 -0.00028 -0.00266 0.00756 0.00486 -2.07527 D45 -0.00287 0.00070 -0.00088 0.02247 0.02141 0.01855 D46 1.52234 -0.00111 -0.00329 -0.04347 -0.04677 1.47558 D47 -0.55178 -0.00188 -0.00092 -0.06352 -0.06451 -0.61628 D48 -2.68564 -0.00172 -0.00301 -0.05771 -0.06060 -2.74624 D49 0.87729 0.00217 0.00726 0.04171 0.04845 0.92574 D50 3.13160 -0.00120 -0.00287 -0.01337 -0.01629 3.11531 D51 -1.10445 0.00069 0.00164 0.02631 0.02796 -1.07650 D52 -1.17093 0.00061 0.00100 0.02977 0.03089 -1.14004 D53 -1.26578 0.00221 0.00648 0.04122 0.04724 -1.21854 D54 0.98853 -0.00117 -0.00365 -0.01386 -0.01750 0.97103 D55 3.03566 0.00073 0.00086 0.02582 0.02674 3.06240 D56 2.96919 0.00065 0.00023 0.02928 0.02968 2.99886 D57 3.00772 0.00128 0.00597 0.01942 0.02473 3.03246 D58 -1.02116 -0.00209 -0.00416 -0.03566 -0.04000 -1.06116 D59 1.02597 -0.00020 0.00035 0.00402 0.00424 1.03022 D60 0.95950 -0.00028 -0.00028 0.00748 0.00717 0.96667 D61 0.56749 0.00060 0.00301 0.02127 0.02392 0.59142 D62 -1.54167 0.00192 0.00459 0.03860 0.04310 -1.49857 D63 2.69013 0.00142 0.00435 0.03029 0.03421 2.72434 D64 -0.98897 0.00061 0.00133 0.01105 0.01240 -0.97657 D65 -3.00728 -0.00036 0.00177 0.00291 0.00485 -3.00244 D66 1.07803 0.00009 -0.00080 -0.00452 -0.00548 1.07255 D67 -0.94028 -0.00088 -0.00035 -0.01266 -0.01303 -0.95332 D68 -3.12262 0.00076 0.00201 0.01515 0.01704 -3.10558 D69 1.14226 -0.00021 0.00246 0.00701 0.00948 1.15174 D70 -0.60996 -0.00113 -0.00258 -0.03937 -0.04187 -0.65184 D71 1.09287 -0.00047 -0.00058 -0.02866 -0.02923 1.06364 D72 0.60593 0.00148 0.00188 0.05173 0.05317 0.65910 D73 -1.06195 -0.00006 0.00400 0.03486 0.03874 -1.02321 D74 2.58838 -0.00010 -0.00223 0.00955 0.00733 2.59571 D75 -2.61169 0.00015 -0.00229 -0.00232 -0.00464 -2.61632 D76 -1.60291 -0.00045 -0.00298 0.00640 0.00343 -1.59948 D77 -0.51979 -0.00020 -0.00304 -0.00546 -0.00853 -0.52832 D78 0.49743 0.00022 -0.00101 0.01125 0.01024 0.50768 D79 1.58055 0.00047 -0.00107 -0.00062 -0.00172 1.57883 D80 1.87013 -0.00081 -0.00011 -0.01366 -0.01391 1.85622 D81 -2.32172 -0.00067 -0.00057 -0.01670 -0.01734 -2.33906 D82 -0.25655 -0.00016 -0.00106 -0.01155 -0.01262 -0.26917 D83 -1.89316 0.00066 -0.00124 0.01505 0.01393 -1.87923 D84 2.30171 0.00045 -0.00023 0.01751 0.01732 2.31904 D85 0.23875 -0.00009 0.00032 0.01324 0.01355 0.25229 D86 -0.00824 0.00004 -0.00207 -0.00309 -0.00509 -0.01334 D87 2.09835 0.00067 0.00627 0.01281 0.01907 2.11742 D88 -2.13431 -0.00052 0.00050 -0.00481 -0.00404 -2.13835 D89 -2.17226 0.00119 -0.00135 0.03366 0.03236 -2.13989 D90 -0.06567 0.00183 0.00698 0.04957 0.05653 -0.00914 D91 1.98486 0.00063 0.00122 0.03194 0.03342 2.01828 D92 2.10052 0.00018 -0.00352 0.00490 0.00122 2.10173 D93 -2.07608 0.00082 0.00482 0.02081 0.02538 -2.05070 D94 -0.02555 -0.00038 -0.00095 0.00318 0.00227 -0.02328 D95 1.93893 0.00041 0.00180 -0.00706 -0.00549 1.93345 D96 -0.12798 0.00037 0.00059 -0.00925 -0.00860 -0.13659 D97 -2.19869 -0.00146 -0.00017 -0.04057 -0.04084 -2.23953 D98 -1.91262 -0.00023 0.00390 0.00766 0.01172 -1.90089 D99 0.17037 0.00018 0.00105 0.00391 0.00487 0.17523 D100 2.27417 -0.00114 -0.00579 -0.01715 -0.02271 2.25146 Item Value Threshold Converged? Maximum Force 0.006381 0.000450 NO RMS Force 0.001291 0.000300 NO Maximum Displacement 0.158891 0.001800 NO RMS Displacement 0.028212 0.001200 NO Predicted change in Energy=-2.570264D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.016133 0.663505 -0.703236 2 6 0 -2.011852 -0.677417 -0.694580 3 6 0 -0.793035 -1.297099 -0.023638 4 6 0 -0.684034 -0.773088 1.430876 5 6 0 -0.682969 0.779778 1.425511 6 6 0 -0.810107 1.298695 -0.030164 7 1 0 -2.751553 1.261600 -1.235515 8 1 0 -2.754299 -1.285506 -1.204568 9 1 0 -0.818117 -2.391373 -0.034012 10 1 0 -1.510671 -1.162783 2.031156 11 1 0 -1.496184 1.181322 2.038217 12 1 0 -0.838080 2.392668 -0.053924 13 1 0 0.256490 1.177012 1.822501 14 1 0 0.245066 -1.176121 1.846970 15 6 0 2.312611 -0.003544 0.315177 16 6 0 0.442077 0.785321 -0.821591 17 6 0 0.439637 -0.784749 -0.823600 18 1 0 2.256500 -0.012719 1.423005 19 1 0 0.435447 1.214057 -1.831430 20 1 0 0.422350 -1.189256 -1.842061 21 1 0 3.369650 0.002175 0.015285 22 8 0 1.690880 -1.146894 -0.234335 23 8 0 1.681104 1.147946 -0.202056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340956 0.000000 3 C 2.408690 1.523051 0.000000 4 C 2.897019 2.507950 1.549863 0.000000 5 C 2.514440 2.895536 2.534869 1.552876 0.000000 6 C 1.520195 2.406379 2.595859 2.538271 1.550623 7 H 1.087144 2.144658 3.442584 3.940080 3.404740 8 H 2.143564 1.086779 2.289386 3.390300 3.933589 9 H 3.348937 2.190661 1.094611 2.186943 3.493518 10 H 3.326818 2.813609 2.180646 1.093401 2.196687 11 H 2.837965 3.344996 3.299733 2.201856 1.094516 12 H 2.190758 3.348671 3.690166 3.500053 2.194129 13 H 3.436256 3.862639 3.260515 2.200193 1.094523 14 H 3.873086 3.435383 2.142770 1.094896 2.205542 15 C 4.496682 4.491625 3.381290 3.288901 3.289367 16 C 2.464071 2.859633 2.549256 2.961482 2.513012 17 C 2.853548 2.457227 1.556253 2.519015 2.960826 18 H 4.820122 4.810906 3.611381 3.037263 3.044427 19 H 2.754302 3.295357 3.329142 3.980531 3.470897 20 H 3.267391 2.739349 2.189852 3.479855 3.971882 21 H 5.473600 5.470495 4.360915 4.363174 4.360863 22 O 4.152031 3.760646 2.497356 2.924530 3.478838 23 O 3.762370 4.148789 3.483022 3.456981 2.893677 6 7 8 9 10 6 C 0.000000 7 H 2.285489 0.000000 8 H 3.440524 2.547296 0.000000 9 H 3.690079 4.304184 2.518321 0.000000 10 H 3.286138 4.253065 3.468657 2.500796 0.000000 11 H 2.182357 3.507096 4.264241 4.185458 2.344160 12 H 1.094588 2.517311 4.304050 4.784124 4.176262 13 H 2.141216 4.290332 4.928691 4.163507 2.939564 14 H 3.280509 4.942057 4.280191 2.478970 1.765422 15 C 3.400949 5.445273 5.443035 3.952863 4.348092 16 C 1.567761 3.255372 3.827769 3.507101 3.968186 17 C 2.555805 3.813255 3.255323 2.187838 3.477965 18 H 3.638074 5.811387 5.799330 4.151405 3.985482 19 H 2.191604 3.242584 4.100641 4.219154 4.935212 20 H 3.315391 4.055645 3.241414 2.500576 4.328865 21 H 4.376460 6.373366 6.375651 4.823785 5.407254 22 O 3.503931 5.151545 4.551943 2.807832 3.922069 23 O 2.501680 4.552956 5.157472 4.336026 4.529252 11 12 13 14 15 11 H 0.000000 12 H 2.505496 0.000000 13 H 1.765905 2.489352 0.000000 14 H 2.937016 4.186031 2.353287 0.000000 15 C 4.345077 3.975540 2.809514 2.827733 0.000000 16 C 3.477381 2.193554 2.679382 3.317723 2.326682 17 C 3.975278 3.510120 3.299076 2.706100 2.327042 18 H 3.985832 4.188511 2.361163 2.362015 1.109287 19 H 4.325094 2.484054 3.658499 4.390880 3.100680 20 H 4.935278 4.197177 4.365289 3.693311 3.103655 21 H 5.399906 4.839859 3.786560 3.808737 1.098771 22 O 4.554389 4.353928 3.418858 2.534377 1.412715 23 O 3.887814 2.813816 2.475722 3.414967 1.411475 16 17 18 19 20 16 C 0.000000 17 C 1.570073 0.000000 18 H 2.994530 2.990695 0.000000 19 H 1.097102 2.238518 3.925884 0.000000 20 H 2.222769 1.095987 3.925430 2.403372 0.000000 21 H 3.143941 3.147690 1.794715 3.672678 3.681823 22 O 2.374413 1.429682 2.086398 3.114629 2.048351 23 O 1.431960 2.379678 2.078232 2.052046 3.120351 21 22 23 21 H 0.000000 22 O 2.049620 0.000000 23 O 2.052125 2.295089 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 2.045601 -0.654217 -0.659000 2 6 0 2.039841 0.686504 -0.634586 3 6 0 0.803958 1.297405 0.012776 4 6 0 0.658917 0.756119 1.457785 5 6 0 0.659449 -0.796574 1.434019 6 6 0 0.823633 -1.298118 -0.024037 7 1 0 2.794734 -1.245488 -1.179655 8 1 0 2.794302 1.301075 -1.118508 9 1 0 0.828262 2.391741 0.015986 10 1 0 1.469833 1.139203 2.083235 11 1 0 1.457381 -1.204830 2.062189 12 1 0 0.853224 -2.391714 -0.060030 13 1 0 -0.289320 -1.199091 1.802527 14 1 0 -0.280730 1.153593 1.855120 15 6 0 -2.308006 -0.002075 0.258042 16 6 0 -0.408741 -0.776205 -0.840577 17 6 0 -0.407730 0.793780 -0.823943 18 1 0 -2.279772 -0.005997 1.366963 19 1 0 -0.376321 -1.192936 -1.854932 20 1 0 -0.365224 1.210342 -1.836788 21 1 0 -3.357165 -0.004919 -0.068386 22 8 0 -1.673732 1.148109 -0.262090 23 8 0 -1.662610 -1.146946 -0.256734 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0022171 1.1795730 1.0803748 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 675.8771935380 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= 7.56D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcw114\Desktop\2017comlab\exercise 2\exo_PS_opt_B3LYP_01_ex2_3001.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999921 -0.008285 -0.008444 -0.004338 Ang= -1.44 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=164757679. 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) = -500.583175416 A.U. after 11 cycles NFock= 11 Conv=0.87D-08 -V/T= 2.0094 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 0.005579908 -0.000604012 -0.001247624 2 6 0.005724206 0.000491859 -0.001227040 3 6 -0.004710749 0.000928993 -0.003055535 4 6 0.001954123 0.000149287 -0.001630926 5 6 0.001242039 0.001295718 -0.000808045 6 6 0.001761666 -0.003283533 -0.004721610 7 1 -0.001906018 0.000186040 0.003131313 8 1 -0.001216672 -0.000455956 0.002123470 9 1 0.000083604 0.000251911 -0.000621079 10 1 -0.000482981 -0.000801830 -0.000428595 11 1 -0.000154617 -0.000145642 -0.000498842 12 1 -0.000200651 -0.000434811 0.000164227 13 1 -0.001297512 -0.000168696 0.002768998 14 1 -0.001077178 0.000943370 0.002867274 15 6 0.002279957 -0.000194093 0.001457055 16 6 -0.003106764 -0.002770707 0.004807010 17 6 0.000835442 0.007773658 0.001615792 18 1 -0.001660936 -0.000586885 -0.004079451 19 1 0.000856802 -0.002045427 0.001371942 20 1 0.000138005 -0.000163372 0.001503720 21 1 -0.000376944 0.000040158 0.000181409 22 8 -0.001488026 -0.000278963 -0.000693146 23 8 -0.002776705 -0.000127066 -0.002980317 ------------------------------------------------------------------- Cartesian Forces: Max 0.007773658 RMS 0.002245271 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005382968 RMS 0.000927214 Search for a local minimum. Step number 10 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 9 10 DE= -2.73D-03 DEPred=-2.57D-03 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 3.65D-01 DXNew= 3.0218D+00 1.0943D+00 Trust test= 1.06D+00 RLast= 3.65D-01 DXMaxT set to 1.80D+00 ITU= 1 1 1 1 -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01036 0.01203 0.01716 0.01817 0.01992 Eigenvalues --- 0.02118 0.02266 0.02559 0.02831 0.03061 Eigenvalues --- 0.03283 0.03805 0.03972 0.04147 0.04619 Eigenvalues --- 0.04985 0.05227 0.05279 0.05502 0.05715 Eigenvalues --- 0.05810 0.06018 0.06288 0.06557 0.06970 Eigenvalues --- 0.07065 0.07357 0.07529 0.07949 0.08310 Eigenvalues --- 0.08482 0.09255 0.09744 0.10966 0.11968 Eigenvalues --- 0.14137 0.15823 0.15875 0.16805 0.18691 Eigenvalues --- 0.21787 0.24831 0.26537 0.26702 0.29115 Eigenvalues --- 0.30620 0.31319 0.32415 0.32523 0.32883 Eigenvalues --- 0.33516 0.34140 0.34760 0.34787 0.35337 Eigenvalues --- 0.35356 0.35926 0.36963 0.38918 0.40256 Eigenvalues --- 0.43032 0.43526 0.52660 RFO step: Lambda=-1.85588866D-03 EMin= 1.03581204D-02 Quartic linear search produced a step of 0.26546. Iteration 1 RMS(Cart)= 0.02041611 RMS(Int)= 0.00074442 Iteration 2 RMS(Cart)= 0.00065220 RMS(Int)= 0.00035717 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00035717 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53404 -0.00222 0.00066 -0.00992 -0.00881 2.52523 R2 2.87275 -0.00401 0.00306 -0.00041 0.00265 2.87541 R3 2.05440 -0.00014 -0.00028 -0.00089 -0.00117 2.05323 R4 2.87815 -0.00538 0.00328 -0.00301 0.00064 2.87879 R5 2.05372 0.00009 -0.00053 -0.00024 -0.00077 2.05294 R6 2.92882 -0.00019 0.00111 0.00288 0.00407 2.93288 R7 2.06851 -0.00025 0.00006 -0.00045 -0.00039 2.06812 R8 2.94089 -0.00117 -0.00367 -0.02463 -0.02848 2.91241 R9 2.93451 -0.00065 0.00019 -0.00191 -0.00213 2.93238 R10 2.06623 0.00042 -0.00028 0.00195 0.00167 2.06790 R11 2.06905 -0.00064 0.00110 -0.00037 0.00082 2.06987 R12 2.93025 -0.00064 0.00161 0.00191 0.00355 2.93380 R13 2.06833 -0.00022 -0.00018 -0.00043 -0.00061 2.06772 R14 2.06835 -0.00090 0.00118 -0.00096 0.00035 2.06870 R15 2.06847 -0.00043 0.00073 -0.00072 0.00000 2.06847 R16 2.96264 -0.00329 0.01099 -0.05399 -0.04327 2.91936 R17 4.14153 -0.00143 -0.00868 -0.01094 -0.01974 4.12179 R18 4.46195 -0.00049 0.01873 0.02459 0.04366 4.50561 R19 4.46356 -0.00036 0.00481 0.02918 0.03432 4.49788 R20 2.09625 -0.00198 0.00153 -0.00625 -0.00484 2.09141 R21 2.07638 -0.00041 0.00008 -0.00145 -0.00137 2.07500 R22 2.66965 -0.00082 -0.00084 -0.00052 -0.00151 2.66813 R23 2.66730 0.00034 -0.00109 0.00342 0.00204 2.66934 R24 2.96701 -0.00465 0.00065 -0.00173 -0.00131 2.96570 R25 2.07322 -0.00073 -0.00565 -0.00300 -0.00850 2.06472 R26 2.70601 -0.00276 0.00054 -0.00469 -0.00441 2.70160 R27 2.07111 -0.00134 -0.00102 -0.00366 -0.00468 2.06644 R28 2.70171 -0.00139 0.00140 -0.00109 0.00016 2.70187 A1 1.99592 0.00060 -0.00251 0.00071 -0.00205 1.99387 A2 2.15971 -0.00031 0.00255 0.00106 0.00242 2.16213 A3 2.12184 -0.00021 0.00177 0.00396 0.00456 2.12639 A4 1.99573 -0.00004 0.00049 0.00027 0.00038 1.99611 A5 2.15833 0.00032 0.00164 0.00403 0.00384 2.16217 A6 2.12441 -0.00020 0.00067 0.00151 0.00035 2.12476 A7 1.90937 0.00024 -0.00902 -0.00564 -0.01492 1.89445 A8 1.96517 -0.00020 -0.00657 -0.00228 -0.00940 1.95578 A9 1.84779 -0.00004 0.00749 -0.00151 0.00619 1.85398 A10 1.92677 -0.00005 -0.00355 0.00071 -0.00341 1.92336 A11 1.89166 -0.00048 0.00595 -0.00341 0.00274 1.89440 A12 1.92026 0.00052 0.00724 0.01195 0.01915 1.93942 A13 1.91230 -0.00037 0.00140 0.00114 0.00246 1.91477 A14 1.91937 -0.00046 -0.00608 -0.01373 -0.02007 1.89930 A15 1.86698 0.00067 0.00443 0.02137 0.02644 1.89342 A16 1.93780 0.00041 -0.00224 0.00351 0.00145 1.93924 A17 1.94855 0.00000 0.00045 -0.00808 -0.00856 1.93998 A18 1.87728 -0.00025 0.00221 -0.00395 -0.00142 1.87586 A19 1.91541 -0.00096 -0.00249 -0.00421 -0.00687 1.90855 A20 1.94381 -0.00002 0.00181 -0.00203 -0.00002 1.94380 A21 1.94149 0.00071 -0.00445 -0.00290 -0.00798 1.93351 A22 1.91966 0.00038 -0.00043 -0.00800 -0.00869 1.91097 A23 1.86441 0.00030 0.00084 0.01992 0.02142 1.88584 A24 1.87710 -0.00037 0.00485 -0.00197 0.00297 1.88007 A25 1.91863 -0.00019 -0.00883 -0.01215 -0.02152 1.89711 A26 1.96895 -0.00005 -0.00724 -0.00660 -0.01438 1.95456 A27 1.84763 0.00004 0.00581 0.00569 0.01177 1.85940 A28 1.64170 -0.00005 0.00553 0.00149 0.00736 1.64906 A29 1.93578 -0.00059 -0.00101 -0.00876 -0.01069 1.92509 A30 1.87426 0.00074 0.00543 0.01383 0.01963 1.89390 A31 2.36320 0.00048 0.00725 0.01033 0.01763 2.38083 A32 1.91423 0.00013 0.00749 0.00995 0.01734 1.93158 A33 1.60609 0.00049 0.00447 0.01739 0.02191 1.62799 A34 2.07465 -0.00112 -0.00241 -0.01691 -0.02038 2.05427 A35 2.06361 -0.00088 -0.00263 -0.01413 -0.01786 2.04575 A36 1.89788 0.00009 -0.00016 0.00308 0.00303 1.90091 A37 1.93854 -0.00003 -0.00078 -0.00838 -0.00921 1.92933 A38 1.92846 0.00038 -0.00120 0.00239 0.00101 1.92946 A39 1.89803 0.00021 -0.00037 0.00143 0.00103 1.89906 A40 1.90303 0.00026 0.00004 0.00210 0.00212 1.90515 A41 1.89738 -0.00090 0.00248 -0.00046 0.00216 1.89954 A42 1.90378 0.00001 -0.00045 0.00112 0.00049 1.90427 A43 1.97117 0.00003 0.00095 0.01087 0.01158 1.98275 A44 1.97100 -0.00149 0.00510 -0.02325 -0.01828 1.95271 A45 1.82878 0.00072 0.00140 -0.00206 -0.00058 1.82820 A46 1.88021 -0.00081 0.00415 -0.01644 -0.01261 1.86761 A47 1.90688 0.00053 -0.00137 0.00568 0.00428 1.91116 A48 1.92162 -0.00060 0.00830 -0.00262 0.00577 1.92739 A49 1.98009 -0.00013 0.00083 0.00738 0.00799 1.98807 A50 1.95012 -0.00010 -0.00477 -0.00328 -0.00803 1.94209 A51 1.82494 0.00078 -0.00095 0.00403 0.00305 1.82799 A52 1.87898 -0.00044 -0.00268 -0.01111 -0.01383 1.86515 A53 1.04314 0.00015 -0.00478 -0.01303 -0.01852 1.02462 A54 1.77997 0.00059 0.00718 0.01973 0.02714 1.80711 A55 1.79918 0.00057 0.00680 0.01606 0.02317 1.82235 A56 1.91823 -0.00048 -0.00135 -0.00372 -0.00522 1.91301 A57 1.91673 -0.00017 -0.00253 0.00020 -0.00251 1.91423 D1 -0.00953 0.00030 0.00063 0.01168 0.01233 0.00280 D2 -3.04825 -0.00058 -0.02106 -0.05153 -0.07264 -3.12089 D3 3.01869 0.00110 0.01512 0.06841 0.08349 3.10217 D4 -0.02004 0.00023 -0.00657 0.00521 -0.00148 -0.02152 D5 -0.97367 -0.00105 -0.01131 -0.02010 -0.03127 -1.00494 D6 3.13902 -0.00010 0.00295 0.00534 0.00790 -3.13627 D7 1.04547 -0.00026 -0.00599 -0.00678 -0.01269 1.03277 D8 1.49993 -0.00061 -0.00378 -0.01358 -0.01745 1.48248 D9 2.27857 -0.00182 -0.02555 -0.07526 -0.10066 2.17791 D10 0.10808 -0.00087 -0.01129 -0.04983 -0.06150 0.04658 D11 -1.98548 -0.00103 -0.02023 -0.06195 -0.08209 -2.06756 D12 -1.53102 -0.00138 -0.01801 -0.06875 -0.08684 -1.61786 D13 0.99386 0.00028 0.00638 -0.00262 0.00375 0.99761 D14 -3.14005 0.00025 -0.01037 -0.00739 -0.01742 3.12571 D15 -1.04117 0.00074 -0.00032 0.00497 0.00465 -1.03652 D16 -2.24837 0.00117 0.02771 0.05939 0.08692 -2.16145 D17 -0.09910 0.00114 0.01096 0.05462 0.06575 -0.03335 D18 1.99978 0.00164 0.02101 0.06697 0.08782 2.08761 D19 -0.94709 -0.00010 -0.00389 0.00051 -0.00348 -0.95057 D20 1.18743 -0.00012 -0.00979 -0.00330 -0.01298 1.17445 D21 -3.06207 -0.00028 -0.00780 -0.00322 -0.01074 -3.07281 D22 -3.11897 0.00002 0.01402 0.00682 0.02062 -3.09835 D23 -0.98444 -0.00001 0.00811 0.00301 0.01112 -0.97332 D24 1.04924 -0.00017 0.01010 0.00309 0.01337 1.06261 D25 1.05996 -0.00028 0.00360 -0.00613 -0.00259 1.05737 D26 -3.08870 -0.00031 -0.00231 -0.00994 -0.01209 -3.10079 D27 -1.05502 -0.00047 -0.00032 -0.00986 -0.00985 -1.06487 D28 0.99395 -0.00057 -0.00120 -0.01089 -0.01197 0.98198 D29 -1.15386 -0.00040 0.00022 -0.00885 -0.00857 -1.16243 D30 3.02238 0.00068 -0.00277 0.00230 -0.00041 3.02198 D31 -1.05300 -0.00059 0.00262 -0.00187 0.00082 -1.05218 D32 3.08238 -0.00042 0.00404 0.00017 0.00422 3.08660 D33 0.97543 0.00066 0.00105 0.01132 0.01238 0.98782 D34 3.12189 -0.00054 -0.00079 -0.00783 -0.00852 3.11337 D35 0.97408 -0.00038 0.00062 -0.00579 -0.00512 0.96896 D36 -1.13286 0.00071 -0.00237 0.00536 0.00305 -1.12982 D37 0.01301 -0.00036 -0.00431 -0.00760 -0.01189 0.00111 D38 2.14295 -0.00056 -0.00534 -0.02196 -0.02750 2.11545 D39 -2.04641 -0.00056 -0.00095 -0.02778 -0.02912 -2.07554 D40 -2.11049 0.00020 0.00391 0.00659 0.01066 -2.09982 D41 0.01946 0.00000 0.00287 -0.00777 -0.00494 0.01452 D42 2.11328 0.00000 0.00727 -0.01360 -0.00656 2.10672 D43 2.07797 0.00024 0.00232 0.01466 0.01721 2.09518 D44 -2.07527 0.00004 0.00129 0.00029 0.00160 -2.07367 D45 0.01855 0.00004 0.00568 -0.00553 -0.00002 0.01853 D46 1.47558 -0.00088 -0.01241 -0.02906 -0.04123 1.43434 D47 -0.61628 -0.00085 -0.01712 -0.03928 -0.05607 -0.67235 D48 -2.74624 -0.00119 -0.01609 -0.03598 -0.05165 -2.79789 D49 0.92574 0.00012 0.01286 0.01430 0.02697 0.95272 D50 3.11531 -0.00051 -0.00432 -0.00933 -0.01346 3.10185 D51 -1.07650 -0.00024 0.00742 0.00628 0.01372 -1.06277 D52 -1.14004 0.00000 0.00820 0.01821 0.02674 -1.11330 D53 -1.21854 0.00053 0.01254 0.02494 0.03713 -1.18141 D54 0.97103 -0.00009 -0.00465 0.00132 -0.00331 0.96772 D55 3.06240 0.00018 0.00710 0.01692 0.02388 3.08628 D56 2.99886 0.00041 0.00788 0.02885 0.03689 3.03575 D57 3.03246 0.00061 0.00657 0.02032 0.02623 3.05868 D58 -1.06116 -0.00002 -0.01062 -0.00330 -0.01421 -1.07537 D59 1.03022 0.00025 0.00113 0.01231 0.01297 1.04319 D60 0.96667 0.00049 0.00190 0.02424 0.02599 0.99266 D61 0.59142 0.00074 0.00635 0.04788 0.05369 0.64511 D62 -1.49857 0.00132 0.01144 0.04229 0.05337 -1.44519 D63 2.72434 0.00091 0.00908 0.04228 0.05070 2.77504 D64 -0.97657 0.00041 0.00329 -0.00341 -0.00026 -0.97684 D65 -3.00244 -0.00050 0.00129 -0.00801 -0.00679 -3.00922 D66 1.07255 0.00057 -0.00145 -0.00791 -0.00953 1.06302 D67 -0.95332 -0.00035 -0.00346 -0.01251 -0.01605 -0.96937 D68 -3.10558 0.00037 0.00452 -0.00446 -0.00002 -3.10560 D69 1.15174 -0.00054 0.00252 -0.00906 -0.00654 1.14520 D70 -0.65184 -0.00070 -0.01112 -0.04854 -0.05933 -0.71116 D71 1.06364 -0.00035 -0.00776 -0.04253 -0.05016 1.01348 D72 0.65910 0.00092 0.01411 0.04628 0.06004 0.71915 D73 -1.02321 0.00052 0.01029 0.03440 0.04456 -0.97865 D74 2.59571 -0.00014 0.00195 0.00919 0.01127 2.60698 D75 -2.61632 0.00017 -0.00123 0.00051 -0.00088 -2.61720 D76 -1.59948 0.00016 0.00091 0.00780 0.00885 -1.59063 D77 -0.52832 0.00046 -0.00227 -0.00088 -0.00330 -0.53162 D78 0.50768 -0.00075 0.00272 0.00326 0.00616 0.51384 D79 1.57883 -0.00044 -0.00046 -0.00542 -0.00599 1.57284 D80 1.85622 -0.00006 -0.00369 -0.00685 -0.01073 1.84549 D81 -2.33906 0.00016 -0.00460 -0.00725 -0.01194 -2.35100 D82 -0.26917 0.00008 -0.00335 -0.00419 -0.00757 -0.27674 D83 -1.87923 0.00066 0.00370 0.01991 0.02371 -1.85552 D84 2.31904 0.00015 0.00460 0.01337 0.01804 2.33707 D85 0.25229 0.00027 0.00360 0.01072 0.01433 0.26662 D86 -0.01334 0.00048 -0.00135 0.00990 0.00864 -0.00469 D87 2.11742 0.00003 0.00506 0.00833 0.01355 2.13096 D88 -2.13835 -0.00009 -0.00107 -0.00408 -0.00486 -2.14321 D89 -2.13989 -0.00036 0.00859 -0.01077 -0.00222 -2.14211 D90 -0.00914 -0.00082 0.01501 -0.01233 0.00269 -0.00646 D91 2.01828 -0.00094 0.00887 -0.02474 -0.01572 2.00256 D92 2.10173 0.00093 0.00032 0.02211 0.02223 2.12396 D93 -2.05070 0.00048 0.00674 0.02055 0.02713 -2.02357 D94 -0.02328 0.00036 0.00060 0.00814 0.00873 -0.01455 D95 1.93345 0.00001 -0.00146 -0.00546 -0.00707 1.92637 D96 -0.13659 -0.00046 -0.00228 -0.01130 -0.01352 -0.15011 D97 -2.23953 0.00129 -0.01084 0.02490 0.01394 -2.22559 D98 -1.90089 -0.00118 0.00311 -0.01572 -0.01257 -1.91346 D99 0.17523 -0.00010 0.00129 -0.00229 -0.00100 0.17423 D100 2.25146 -0.00002 -0.00603 -0.00927 -0.01515 2.23631 Item Value Threshold Converged? Maximum Force 0.005383 0.000450 NO RMS Force 0.000927 0.000300 NO Maximum Displacement 0.130460 0.001800 NO RMS Displacement 0.020558 0.001200 NO Predicted change in Energy=-1.109084D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.003568 0.663569 -0.703356 2 6 0 -1.998487 -0.672717 -0.702483 3 6 0 -0.777804 -1.296203 -0.037717 4 6 0 -0.687861 -0.771676 1.420204 5 6 0 -0.691658 0.780066 1.419219 6 6 0 -0.785997 1.293351 -0.042935 7 1 0 -2.780168 1.266021 -1.166479 8 1 0 -2.780125 -1.281641 -1.147967 9 1 0 -0.820052 -2.389773 -0.043961 10 1 0 -1.533668 -1.167511 1.990629 11 1 0 -1.529487 1.177120 2.000292 12 1 0 -0.830545 2.386910 -0.059382 13 1 0 0.232398 1.171029 1.857008 14 1 0 0.228086 -1.164404 1.874686 15 6 0 2.321858 -0.000302 0.305475 16 6 0 0.448163 0.786061 -0.821461 17 6 0 0.447332 -0.783316 -0.819526 18 1 0 2.255977 -0.008052 1.410210 19 1 0 0.452018 1.192019 -1.835839 20 1 0 0.444202 -1.181318 -1.838031 21 1 0 3.379960 0.001160 0.012013 22 8 0 1.700897 -1.146945 -0.235935 23 8 0 1.693304 1.150084 -0.220676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336297 0.000000 3 C 2.405470 1.523390 0.000000 4 C 2.881063 2.496665 1.552015 0.000000 5 C 2.498000 2.884441 2.537908 1.551747 0.000000 6 C 1.521599 2.402200 2.589573 2.532734 1.552499 7 H 1.086525 2.141266 3.442173 3.901395 3.359145 8 H 2.141159 1.086370 2.289576 3.351587 3.899073 9 H 3.340421 2.184180 1.094403 2.186205 3.493603 10 H 3.291082 2.777360 2.168428 1.094285 2.197396 11 H 2.792526 3.308603 3.291783 2.200601 1.094192 12 H 2.181878 3.337512 3.683555 3.490874 2.188035 13 H 3.436936 3.863579 3.270737 2.193576 1.094710 14 H 3.868859 3.441103 2.164826 1.095330 2.198715 15 C 4.490855 4.487038 3.377135 3.300916 3.306158 16 C 2.457629 2.851015 2.540290 2.956714 2.513936 17 C 2.848489 2.451115 1.541181 2.511014 2.958622 18 H 4.802287 4.796428 3.599952 3.041283 3.051190 19 H 2.755300 3.281267 3.307107 3.969539 3.474637 20 H 3.268436 2.741327 2.178905 3.473538 3.968234 21 H 5.471099 5.467387 4.355758 4.373493 4.377785 22 O 4.149640 3.758724 2.491089 2.930834 3.489588 23 O 3.759859 4.145367 3.481978 3.472117 2.917912 6 7 8 9 10 6 C 0.000000 7 H 2.289064 0.000000 8 H 3.439219 2.547729 0.000000 9 H 3.683282 4.297316 2.507722 0.000000 10 H 3.278755 4.176502 3.378973 2.478453 0.000000 11 H 2.177398 3.405956 4.185825 4.171929 2.344655 12 H 1.094589 2.506608 4.294664 4.776719 4.163032 13 H 2.159137 4.269197 4.911288 4.171408 2.933532 14 H 3.278139 4.919882 4.266088 2.506258 1.765567 15 C 3.384330 5.459019 5.457522 3.962736 4.366601 16 C 1.544861 3.281999 3.847576 3.506964 3.956254 17 C 2.537073 3.838869 3.282176 2.188257 3.459616 18 H 3.613708 5.798736 5.790390 4.153212 4.005326 19 H 2.181159 3.301597 4.127821 4.202169 4.914487 20 H 3.295413 4.103293 3.298869 2.505472 4.309385 21 H 4.362107 6.398116 6.398264 4.833198 5.424431 22 O 3.489547 5.173805 4.574877 2.817208 3.926884 23 O 2.489789 4.573831 5.175395 4.344971 4.546918 11 12 13 14 15 11 H 0.000000 12 H 2.488848 0.000000 13 H 1.767712 2.506145 0.000000 14 H 2.930457 4.180090 2.335504 0.000000 15 C 4.369392 3.971089 2.853965 2.863816 0.000000 16 C 3.467898 2.185995 2.714581 3.334961 2.323593 17 C 3.962638 3.501589 3.321068 2.729850 2.322194 18 H 4.010308 4.173986 2.384267 2.380175 1.106725 19 H 4.317694 2.495703 3.699431 4.401236 3.082719 20 H 4.918374 4.185789 4.385397 3.719041 3.084641 21 H 5.425754 4.839964 3.831415 3.842187 1.098045 22 O 4.564797 4.350575 3.451072 2.573752 1.411916 23 O 3.914053 2.815239 2.539972 3.448806 1.412552 16 17 18 19 20 16 C 0.000000 17 C 1.569379 0.000000 18 H 2.979793 2.973879 0.000000 19 H 1.092602 2.221455 3.902726 0.000000 20 H 2.214500 1.093512 3.900020 2.373351 0.000000 21 H 3.147409 3.147565 1.793984 3.661359 3.666006 22 O 2.376699 1.429766 2.077254 3.096796 2.036462 23 O 1.429627 2.376784 2.077900 2.037474 3.100247 21 22 23 21 H 0.000000 22 O 2.049116 0.000000 23 O 2.054015 2.297092 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 2.033905 -0.658458 -0.666366 2 6 0 2.028613 0.677791 -0.656383 3 6 0 0.796387 1.296652 -0.008811 4 6 0 0.681015 0.762096 1.443667 5 6 0 0.685058 -0.789602 1.432066 6 6 0 0.805052 -1.292805 -0.031710 7 1 0 2.818581 -1.257685 -1.119958 8 1 0 2.817839 1.289788 -1.083913 9 1 0 0.838578 2.390240 -0.006787 10 1 0 1.516649 1.154017 2.031522 11 1 0 1.512645 -1.190625 2.024970 12 1 0 0.850043 -2.386223 -0.054902 13 1 0 -0.246463 -1.183595 1.850910 14 1 0 -0.242805 1.151662 1.884738 15 6 0 -2.308616 -0.001665 0.271138 16 6 0 -0.415365 -0.780200 -0.828212 17 6 0 -0.414800 0.789127 -0.815459 18 1 0 -2.262084 -0.001520 1.376885 19 1 0 -0.401403 -1.179164 -1.845272 20 1 0 -0.393899 1.194133 -1.830989 21 1 0 -3.361419 -0.001135 -0.040804 22 8 0 -1.678442 1.148695 -0.251412 23 8 0 -1.670778 -1.148384 -0.251835 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0122169 1.1805927 1.0800609 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 676.6556371441 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= 7.27D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcw114\Desktop\2017comlab\exercise 2\exo_PS_opt_B3LYP_01_ex2_3001.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.002176 -0.004170 0.000385 Ang= 0.54 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=164757679. 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) = -500.584284952 A.U. after 11 cycles NFock= 11 Conv=0.77D-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 0.004576897 0.002728939 -0.000487958 2 6 0.003472308 -0.003543301 0.001322374 3 6 -0.006871006 -0.000023298 0.000246687 4 6 -0.000602775 -0.000813632 0.000353904 5 6 0.001703841 -0.000362526 -0.001388904 6 6 -0.005963908 0.002361017 -0.000088362 7 1 -0.000760116 0.000521865 0.001482468 8 1 -0.000363919 -0.000577182 0.000566229 9 1 0.001553487 0.000102024 -0.001080946 10 1 0.000319254 -0.000081747 0.000621355 11 1 0.000206492 0.000071343 -0.000002686 12 1 0.001208775 -0.000060511 -0.000587023 13 1 -0.001224693 0.000889020 0.001416180 14 1 -0.001096803 -0.000327085 0.000708638 15 6 0.001659256 -0.000352787 0.002109867 16 6 0.002687809 -0.006937712 0.001629455 17 6 0.005041183 0.006436113 -0.002481453 18 1 -0.000982530 0.000225078 -0.002387755 19 1 -0.001086658 0.000194888 -0.001055787 20 1 -0.001124780 -0.000765774 -0.000371969 21 1 -0.000143835 0.000388344 -0.000014395 22 8 -0.001524459 0.000588174 -0.000124160 23 8 -0.000683821 -0.000661251 -0.000385759 ------------------------------------------------------------------- Cartesian Forces: Max 0.006937712 RMS 0.002149159 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004049198 RMS 0.000715865 Search for a local minimum. Step number 11 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 10 11 DE= -1.11D-03 DEPred=-1.11D-03 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 3.47D-01 DXNew= 3.0218D+00 1.0398D+00 Trust test= 1.00D+00 RLast= 3.47D-01 DXMaxT set to 1.80D+00 ITU= 1 1 1 1 1 -1 1 1 1 1 0 Eigenvalues --- 0.00883 0.01116 0.01694 0.01833 0.02017 Eigenvalues --- 0.02113 0.02305 0.02635 0.02844 0.03089 Eigenvalues --- 0.03288 0.03806 0.04093 0.04198 0.04669 Eigenvalues --- 0.05084 0.05202 0.05277 0.05597 0.05655 Eigenvalues --- 0.05888 0.06031 0.06260 0.06557 0.06922 Eigenvalues --- 0.06993 0.07338 0.07397 0.07988 0.08290 Eigenvalues --- 0.08665 0.09235 0.09903 0.11962 0.12298 Eigenvalues --- 0.14253 0.15921 0.15985 0.16680 0.18945 Eigenvalues --- 0.21799 0.24962 0.26524 0.26657 0.28969 Eigenvalues --- 0.30567 0.31319 0.32400 0.32516 0.32757 Eigenvalues --- 0.33289 0.34116 0.34755 0.34783 0.35343 Eigenvalues --- 0.35353 0.36471 0.37145 0.39053 0.40056 Eigenvalues --- 0.42691 0.43079 0.50206 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 RFO step: Lambda=-2.51256831D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.06154 -0.06154 Iteration 1 RMS(Cart)= 0.01439277 RMS(Int)= 0.00031718 Iteration 2 RMS(Cart)= 0.00027151 RMS(Int)= 0.00013931 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00013931 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52523 0.00260 -0.00054 0.00903 0.00866 2.53389 R2 2.87541 -0.00364 0.00016 -0.01115 -0.01089 2.86452 R3 2.05323 0.00020 -0.00007 0.00031 0.00024 2.05347 R4 2.87879 -0.00405 0.00004 -0.01392 -0.01384 2.86496 R5 2.05294 0.00035 -0.00005 0.00087 0.00083 2.05377 R6 2.93288 0.00070 0.00025 0.00269 0.00294 2.93583 R7 2.06812 -0.00016 -0.00002 -0.00091 -0.00093 2.06719 R8 2.91241 0.00312 -0.00175 0.04441 0.04258 2.95499 R9 2.93238 0.00091 -0.00013 0.00409 0.00385 2.93623 R10 2.06790 0.00011 0.00010 0.00100 0.00110 2.06900 R11 2.06987 -0.00053 0.00005 -0.00142 -0.00131 2.06856 R12 2.93380 0.00012 0.00022 0.00067 0.00094 2.93474 R13 2.06772 -0.00013 -0.00004 -0.00085 -0.00089 2.06683 R14 2.06870 -0.00045 0.00002 -0.00078 -0.00074 2.06797 R15 2.06847 -0.00010 0.00000 -0.00062 -0.00062 2.06785 R16 2.91936 0.00166 -0.00266 0.01251 0.00980 2.92917 R17 4.12179 0.00049 -0.00121 -0.03087 -0.03219 4.08960 R18 4.50561 0.00014 0.00269 0.01276 0.01556 4.52117 R19 4.49788 0.00046 0.00211 0.02420 0.02642 4.52429 R20 2.09141 -0.00136 -0.00030 -0.00654 -0.00689 2.08452 R21 2.07500 -0.00013 -0.00008 -0.00070 -0.00079 2.07422 R22 2.66813 -0.00038 -0.00009 0.00097 0.00082 2.66895 R23 2.66934 -0.00073 0.00013 0.00189 0.00191 2.67124 R24 2.96570 -0.00393 -0.00008 -0.02545 -0.02564 2.94006 R25 2.06472 0.00074 -0.00052 -0.00424 -0.00464 2.06008 R26 2.70160 -0.00049 -0.00027 -0.00491 -0.00527 2.69633 R27 2.06644 0.00063 -0.00029 -0.00169 -0.00198 2.06446 R28 2.70187 -0.00099 0.00001 -0.00155 -0.00158 2.70028 A1 1.99387 0.00023 -0.00013 0.00415 0.00387 1.99774 A2 2.16213 0.00034 0.00015 0.00113 0.00048 2.16261 A3 2.12639 -0.00055 0.00028 -0.00317 -0.00370 2.12270 A4 1.99611 0.00002 0.00002 -0.00014 -0.00013 1.99598 A5 2.16217 0.00044 0.00024 0.00346 0.00311 2.16529 A6 2.12476 -0.00046 0.00002 -0.00265 -0.00321 2.12155 A7 1.89445 -0.00001 -0.00092 -0.00759 -0.00855 1.88590 A8 1.95578 0.00022 -0.00058 0.00833 0.00775 1.96353 A9 1.85398 -0.00010 0.00038 -0.00006 0.00035 1.85432 A10 1.92336 0.00031 -0.00021 0.00847 0.00827 1.93163 A11 1.89440 0.00000 0.00017 0.00192 0.00214 1.89654 A12 1.93942 -0.00044 0.00118 -0.01153 -0.01040 1.92902 A13 1.91477 -0.00046 0.00015 -0.00066 -0.00053 1.91424 A14 1.89930 0.00043 -0.00123 -0.00376 -0.00506 1.89424 A15 1.89342 0.00013 0.00163 0.01490 0.01674 1.91016 A16 1.93924 0.00030 0.00009 0.00208 0.00226 1.94150 A17 1.93998 -0.00001 -0.00053 -0.00792 -0.00872 1.93126 A18 1.87586 -0.00037 -0.00009 -0.00430 -0.00435 1.87152 A19 1.90855 0.00006 -0.00042 0.00211 0.00164 1.91018 A20 1.94380 0.00000 0.00000 -0.00422 -0.00413 1.93966 A21 1.93351 0.00018 -0.00049 -0.00002 -0.00091 1.93260 A22 1.91097 0.00004 -0.00053 -0.00828 -0.00893 1.90204 A23 1.88584 0.00008 0.00132 0.01631 0.01789 1.90373 A24 1.88007 -0.00036 0.00018 -0.00547 -0.00522 1.87486 A25 1.89711 -0.00009 -0.00132 -0.00986 -0.01118 1.88594 A26 1.95456 0.00042 -0.00089 0.00783 0.00691 1.96147 A27 1.85940 -0.00024 0.00072 0.00140 0.00220 1.86161 A28 1.64906 -0.00017 0.00045 -0.00051 0.00000 1.64906 A29 1.92509 0.00016 -0.00066 0.00403 0.00334 1.92843 A30 1.89390 -0.00030 0.00121 0.00313 0.00442 1.89832 A31 2.38083 0.00004 0.00108 0.01176 0.01281 2.39364 A32 1.93158 0.00002 0.00107 -0.00682 -0.00586 1.92571 A33 1.62799 -0.00025 0.00135 -0.01130 -0.00990 1.61809 A34 2.05427 -0.00042 -0.00125 -0.01416 -0.01575 2.03852 A35 2.04575 -0.00030 -0.00110 -0.01066 -0.01204 2.03371 A36 1.90091 0.00014 0.00019 0.00517 0.00539 1.90630 A37 1.92933 0.00045 -0.00057 -0.00377 -0.00437 1.92496 A38 1.92946 -0.00008 0.00006 -0.00034 -0.00037 1.92910 A39 1.89906 0.00022 0.00006 0.00453 0.00461 1.90367 A40 1.90515 0.00013 0.00013 -0.00206 -0.00192 1.90323 A41 1.89954 -0.00085 0.00013 -0.00345 -0.00327 1.89628 A42 1.90427 0.00102 0.00003 0.00923 0.00921 1.91348 A43 1.98275 -0.00058 0.00071 -0.00740 -0.00680 1.97595 A44 1.95271 -0.00004 -0.00113 0.00928 0.00807 1.96078 A45 1.82820 0.00025 -0.00004 0.00528 0.00529 1.83349 A46 1.86761 0.00052 -0.00078 0.01402 0.01303 1.88063 A47 1.91116 -0.00014 0.00026 -0.00350 -0.00325 1.90791 A48 1.92739 -0.00043 0.00036 -0.01614 -0.01572 1.91167 A49 1.98807 -0.00070 0.00049 -0.00892 -0.00847 1.97960 A50 1.94209 0.00033 -0.00049 0.01844 0.01791 1.96000 A51 1.82799 0.00055 0.00019 0.00401 0.00416 1.83215 A52 1.86515 0.00046 -0.00085 0.00826 0.00720 1.87235 A53 1.02462 0.00015 -0.00114 -0.00771 -0.00916 1.01546 A54 1.80711 0.00074 0.00167 0.01876 0.02056 1.82767 A55 1.82235 0.00080 0.00143 0.01856 0.02009 1.84244 A56 1.91301 -0.00002 -0.00032 -0.00251 -0.00288 1.91013 A57 1.91423 0.00002 -0.00015 -0.00308 -0.00330 1.91093 D1 0.00280 -0.00009 0.00076 0.00098 0.00173 0.00453 D2 -3.12089 0.00001 -0.00447 -0.04042 -0.04501 3.11729 D3 3.10217 0.00019 0.00514 0.05695 0.06218 -3.11883 D4 -0.02152 0.00029 -0.00009 0.01555 0.01544 -0.00608 D5 -1.00494 -0.00004 -0.00192 -0.00395 -0.00594 -1.01087 D6 -3.13627 -0.00046 0.00049 -0.00735 -0.00691 3.14001 D7 1.03277 -0.00057 -0.00078 -0.00451 -0.00523 1.02755 D8 1.48248 -0.00016 -0.00107 0.00420 0.00305 1.48553 D9 2.17791 -0.00034 -0.00620 -0.05876 -0.06496 2.11295 D10 0.04658 -0.00076 -0.00378 -0.06216 -0.06593 -0.01935 D11 -2.06756 -0.00087 -0.00505 -0.05931 -0.06425 -2.13181 D12 -1.61786 -0.00046 -0.00534 -0.05060 -0.05597 -1.67382 D13 0.99761 0.00038 0.00023 0.00454 0.00483 1.00244 D14 3.12571 0.00092 -0.00107 0.01539 0.01437 3.14008 D15 -1.03652 0.00044 0.00029 0.00608 0.00636 -1.03015 D16 -2.16145 0.00030 0.00535 0.04501 0.05034 -2.11112 D17 -0.03335 0.00083 0.00405 0.05587 0.05988 0.02652 D18 2.08761 0.00036 0.00540 0.04656 0.05187 2.13948 D19 -0.95057 -0.00028 -0.00021 -0.00502 -0.00531 -0.95588 D20 1.17445 0.00008 -0.00080 -0.00524 -0.00605 1.16840 D21 -3.07281 -0.00006 -0.00066 -0.00422 -0.00481 -3.07762 D22 -3.09835 -0.00075 0.00127 -0.01580 -0.01459 -3.11293 D23 -0.97332 -0.00039 0.00068 -0.01603 -0.01533 -0.98865 D24 1.06261 -0.00053 0.00082 -0.01501 -0.01409 1.04851 D25 1.05737 -0.00040 -0.00016 -0.00808 -0.00828 1.04909 D26 -3.10079 -0.00004 -0.00074 -0.00831 -0.00902 -3.10981 D27 -1.06487 -0.00018 -0.00061 -0.00729 -0.00778 -1.07265 D28 0.98198 -0.00001 -0.00074 -0.00318 -0.00390 0.97808 D29 -1.16243 -0.00005 -0.00053 -0.01330 -0.01380 -1.17623 D30 3.02198 0.00016 -0.00003 -0.00605 -0.00607 3.01590 D31 -1.05218 0.00006 0.00005 0.00475 0.00482 -1.04735 D32 3.08660 0.00002 0.00026 -0.00537 -0.00508 3.08152 D33 0.98782 0.00022 0.00076 0.00188 0.00265 0.99047 D34 3.11337 -0.00006 -0.00052 0.00020 -0.00030 3.11307 D35 0.96896 -0.00010 -0.00031 -0.00992 -0.01021 0.95876 D36 -1.12982 0.00011 0.00019 -0.00266 -0.00248 -1.13230 D37 0.00111 0.00016 -0.00073 0.00088 0.00018 0.00129 D38 2.11545 0.00025 -0.00169 -0.01082 -0.01254 2.10291 D39 -2.07554 -0.00009 -0.00179 -0.02053 -0.02242 -2.09795 D40 -2.09982 -0.00027 0.00066 0.00468 0.00540 -2.09442 D41 0.01452 -0.00018 -0.00030 -0.00702 -0.00732 0.00720 D42 2.10672 -0.00051 -0.00040 -0.01673 -0.01720 2.08952 D43 2.09518 0.00001 0.00106 0.01398 0.01514 2.11032 D44 -2.07367 0.00010 0.00010 0.00228 0.00241 -2.07125 D45 0.01853 -0.00024 0.00000 -0.00743 -0.00746 0.01107 D46 1.43434 -0.00053 -0.00254 -0.01800 -0.02042 1.41392 D47 -0.67235 -0.00004 -0.00345 -0.02194 -0.02517 -0.69752 D48 -2.79789 -0.00016 -0.00318 -0.01688 -0.01990 -2.81780 D49 0.95272 -0.00025 0.00166 0.00079 0.00251 0.95523 D50 3.10185 0.00032 -0.00083 0.00662 0.00585 3.10770 D51 -1.06277 0.00025 0.00084 0.00271 0.00352 -1.05926 D52 -1.11330 0.00014 0.00165 0.00405 0.00586 -1.10745 D53 -1.18141 -0.00031 0.00228 0.00996 0.01223 -1.16919 D54 0.96772 0.00025 -0.00020 0.01579 0.01556 0.98328 D55 3.08628 0.00018 0.00147 0.01187 0.01323 3.09951 D56 3.03575 0.00007 0.00227 0.01321 0.01557 3.05132 D57 3.05868 0.00005 0.00161 0.01182 0.01334 3.07203 D58 -1.07537 0.00062 -0.00087 0.01764 0.01668 -1.05869 D59 1.04319 0.00055 0.00080 0.01373 0.01435 1.05754 D60 0.99266 0.00044 0.00160 0.01507 0.01669 1.00935 D61 0.64511 0.00043 0.00330 0.03429 0.03745 0.68257 D62 -1.44519 0.00020 0.00328 0.02156 0.02467 -1.42053 D63 2.77504 0.00031 0.00312 0.02554 0.02847 2.80351 D64 -0.97684 0.00060 -0.00002 0.00592 0.00579 -0.97104 D65 -3.00922 -0.00003 -0.00042 -0.00229 -0.00275 -3.01197 D66 1.06302 0.00021 -0.00059 -0.00329 -0.00389 1.05913 D67 -0.96937 -0.00042 -0.00099 -0.01150 -0.01243 -0.98180 D68 -3.10560 0.00023 0.00000 -0.00052 -0.00057 -3.10616 D69 1.14520 -0.00041 -0.00040 -0.00872 -0.00911 1.13609 D70 -0.71116 -0.00030 -0.00365 -0.03215 -0.03562 -0.74678 D71 1.01348 0.00024 -0.00309 -0.02224 -0.02523 0.98825 D72 0.71915 0.00024 0.00370 0.02998 0.03363 0.75278 D73 -0.97865 -0.00020 0.00274 0.01993 0.02265 -0.95601 D74 2.60698 -0.00046 0.00069 -0.00385 -0.00313 2.60385 D75 -2.61720 -0.00008 -0.00005 -0.00643 -0.00652 -2.62373 D76 -1.59063 0.00017 0.00054 0.00266 0.00324 -1.58739 D77 -0.53162 0.00054 -0.00020 0.00008 -0.00016 -0.53178 D78 0.51384 -0.00066 0.00038 -0.00436 -0.00394 0.50990 D79 1.57284 -0.00028 -0.00037 -0.00695 -0.00733 1.56551 D80 1.84549 -0.00033 -0.00066 -0.00093 -0.00164 1.84385 D81 -2.35100 0.00024 -0.00074 0.00596 0.00520 -2.34580 D82 -0.27674 0.00003 -0.00047 0.00411 0.00365 -0.27309 D83 -1.85552 0.00027 0.00146 0.00933 0.01077 -1.84475 D84 2.33707 0.00006 0.00111 0.00446 0.00557 2.34264 D85 0.26662 0.00022 0.00088 0.00219 0.00302 0.26965 D86 -0.00469 -0.00023 0.00053 -0.00043 0.00012 -0.00458 D87 2.13096 -0.00065 0.00083 -0.01093 -0.01011 2.12086 D88 -2.14321 0.00035 -0.00030 0.00970 0.00950 -2.13371 D89 -2.14211 0.00051 -0.00014 0.02277 0.02260 -2.11951 D90 -0.00646 0.00009 0.00017 0.01227 0.01238 0.00592 D91 2.00256 0.00109 -0.00097 0.03290 0.03198 2.03454 D92 2.12396 -0.00024 0.00137 -0.00130 0.00002 2.12398 D93 -2.02357 -0.00065 0.00167 -0.01179 -0.01020 -2.03377 D94 -0.01455 0.00034 0.00054 0.00883 0.00940 -0.00515 D95 1.92637 0.00062 -0.00044 0.00331 0.00277 1.92914 D96 -0.15011 -0.00047 -0.00083 -0.00732 -0.00815 -0.15826 D97 -2.22559 -0.00079 0.00086 -0.02716 -0.02644 -2.25202 D98 -1.91346 0.00007 -0.00077 -0.00068 -0.00143 -1.91489 D99 0.17423 -0.00012 -0.00006 -0.00727 -0.00736 0.16687 D100 2.23631 0.00073 -0.00093 0.01953 0.01867 2.25498 Item Value Threshold Converged? Maximum Force 0.004049 0.000450 NO RMS Force 0.000716 0.000300 NO Maximum Displacement 0.097997 0.001800 NO RMS Displacement 0.014444 0.001200 NO Predicted change in Energy=-5.167923D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.992405 0.665901 -0.702762 2 6 0 -1.992919 -0.674978 -0.701879 3 6 0 -0.778851 -1.300364 -0.043551 4 6 0 -0.697692 -0.773786 1.415804 5 6 0 -0.694826 0.779991 1.411983 6 6 0 -0.776044 1.293553 -0.051391 7 1 0 -2.794687 1.272141 -1.114621 8 1 0 -2.796814 -1.283643 -1.107377 9 1 0 -0.811201 -2.393695 -0.058391 10 1 0 -1.552162 -1.167473 1.975831 11 1 0 -1.543505 1.177297 1.976002 12 1 0 -0.809837 2.387090 -0.072263 13 1 0 0.217311 1.166803 1.876657 14 1 0 0.208530 -1.160376 1.892817 15 6 0 2.328634 0.002342 0.305619 16 6 0 0.460970 0.777898 -0.830201 17 6 0 0.465128 -0.777904 -0.833960 18 1 0 2.248723 -0.006096 1.405767 19 1 0 0.442182 1.194732 -1.837333 20 1 0 0.454497 -1.190031 -1.845651 21 1 0 3.388511 0.009085 0.020308 22 8 0 1.711358 -1.145238 -0.239137 23 8 0 1.699876 1.150283 -0.228282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340879 0.000000 3 C 2.402805 1.516069 0.000000 4 C 2.870070 2.484343 1.553573 0.000000 5 C 2.483722 2.875829 2.540377 1.553784 0.000000 6 C 1.515839 2.403962 2.593930 2.536274 1.552998 7 H 1.086651 2.145801 3.439269 3.871209 3.321950 8 H 2.147443 1.086807 2.281267 3.321552 3.876095 9 H 3.342392 2.182778 1.093910 2.193226 3.499689 10 H 3.275658 2.758070 2.166466 1.094869 2.201264 11 H 2.763841 3.286935 3.286654 2.199079 1.093722 12 H 2.181396 3.342508 3.687696 3.495434 2.190657 13 H 3.433242 3.863433 3.281227 2.194425 1.094321 14 H 3.862180 3.437213 2.178081 1.094637 2.193690 15 C 4.486482 4.488834 3.387539 3.315650 3.312113 16 C 2.459234 2.854625 2.544631 2.965596 2.522550 17 C 2.853288 2.463744 1.563711 2.532510 2.969308 18 H 4.783790 4.783419 3.597479 3.044801 3.046712 19 H 2.737540 3.273345 3.306672 3.969543 3.467398 20 H 3.276890 2.750152 2.186523 3.483947 3.976695 21 H 5.468866 5.472594 4.368712 4.388320 4.382316 22 O 4.148859 3.762571 2.502690 2.946240 3.496058 23 O 3.754024 4.146396 3.490541 3.486171 2.926120 6 7 8 9 10 6 C 0.000000 7 H 2.281631 0.000000 8 H 3.441011 2.555796 0.000000 9 H 3.687422 4.299790 2.505044 0.000000 10 H 3.281560 4.128738 3.326985 2.488112 0.000000 11 H 2.170906 3.335626 4.139352 4.174567 2.344786 12 H 1.094259 2.503847 4.300444 4.780805 4.169011 13 H 2.172598 4.246289 4.898376 4.180836 2.930821 14 H 3.281935 4.897054 4.248347 2.523517 1.762661 15 C 3.381376 5.466067 5.469966 3.966366 4.383909 16 C 1.550047 3.305219 3.865221 3.503300 3.963709 17 C 2.538475 3.861068 3.312218 2.200296 3.480826 18 H 3.600224 5.781197 5.779746 4.148195 4.015034 19 H 2.164123 3.317473 4.143220 4.196714 4.908935 20 H 3.301785 4.141726 3.335391 2.499019 4.316354 21 H 4.358728 6.412123 6.418806 4.839125 5.442298 22 O 3.488569 5.187932 4.593104 2.820393 3.944254 23 O 2.486361 4.582744 5.188161 4.346740 4.561343 11 12 13 14 15 11 H 0.000000 12 H 2.489429 0.000000 13 H 1.763648 2.518416 0.000000 14 H 2.922544 4.181283 2.327252 0.000000 15 C 4.377690 3.959776 2.877815 2.892396 0.000000 16 C 3.471630 2.186074 2.745486 3.351934 2.319428 17 C 3.969044 3.496128 3.345257 2.765401 2.319500 18 H 4.013301 4.155323 2.392502 2.394154 1.103079 19 H 4.299393 2.470778 3.720895 4.417595 3.093984 20 H 4.919480 4.187988 4.412086 3.746669 3.092265 21 H 5.432701 4.825931 3.852642 3.871203 1.097628 22 O 4.571121 4.342996 3.471929 2.608439 1.412348 23 O 3.921622 2.802266 2.574692 3.473085 1.413561 16 17 18 19 20 16 C 0.000000 17 C 1.555813 0.000000 18 H 2.968209 2.965346 0.000000 19 H 1.090146 2.213273 3.901702 0.000000 20 H 2.214481 1.092465 3.897777 2.384810 0.000000 21 H 3.144032 3.145679 1.794113 3.679327 3.678060 22 O 2.368814 1.428929 2.071742 3.104915 2.040243 23 O 1.426837 2.368408 2.075707 2.042747 3.105466 21 22 23 21 H 0.000000 22 O 2.052466 0.000000 23 O 2.053197 2.295575 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 2.021626 -0.666154 -0.673787 2 6 0 2.024673 0.674697 -0.665802 3 6 0 0.804489 1.298979 -0.017813 4 6 0 0.705976 0.764875 1.437734 5 6 0 0.700206 -0.788851 1.425658 6 6 0 0.796850 -1.294850 -0.039412 7 1 0 2.827323 -1.271784 -1.079837 8 1 0 2.834217 1.283918 -1.059043 9 1 0 0.839078 2.392307 -0.026503 10 1 0 1.554859 1.153933 2.009372 11 1 0 1.541754 -1.190784 1.997037 12 1 0 0.828801 -2.388327 -0.065691 13 1 0 -0.217815 -1.176322 1.878032 14 1 0 -0.204801 1.150718 1.906607 15 6 0 -2.309180 0.000531 0.289629 16 6 0 -0.430374 -0.772680 -0.829289 17 6 0 -0.431539 0.783127 -0.824860 18 1 0 -2.241592 0.003014 1.390633 19 1 0 -0.401087 -1.184235 -1.838339 20 1 0 -0.408785 1.200558 -1.834173 21 1 0 -3.365803 -0.002635 -0.007566 22 8 0 -1.683660 1.149756 -0.242097 23 8 0 -1.676654 -1.145807 -0.243263 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0130722 1.1779627 1.0776831 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 676.2748873421 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= 7.23D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcw114\Desktop\2017comlab\exercise 2\exo_PS_opt_B3LYP_01_ex2_3001.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.000664 -0.003569 0.000990 Ang= 0.43 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=164757679. 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) = -500.584631129 A.U. after 10 cycles NFock= 10 Conv=0.99D-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 0.000657858 -0.001515388 0.000009407 2 6 0.000922360 0.001247198 0.001351299 3 6 0.002748557 0.002899783 -0.003052558 4 6 -0.000417473 -0.000007078 0.000084058 5 6 0.000020243 -0.001150652 -0.000516103 6 6 -0.002153219 -0.000257154 0.000687680 7 1 -0.000102498 0.000045654 -0.000166128 8 1 -0.000014745 0.000210095 -0.000375141 9 1 0.001158427 0.000052243 -0.000591665 10 1 0.000406855 0.000430627 0.000598928 11 1 -0.000063338 0.000186200 0.000595426 12 1 0.000878575 -0.000061144 -0.000542729 13 1 -0.000399927 0.001182476 0.000206964 14 1 -0.000285617 -0.001368586 -0.000359812 15 6 0.000433764 0.000010895 0.000142768 16 6 -0.001507173 -0.000960995 0.003224390 17 6 -0.002962316 -0.001449498 0.004893659 18 1 -0.000517611 0.000448693 -0.000370927 19 1 0.001365111 0.000189845 -0.003084453 20 1 -0.000213101 -0.000055769 -0.001141883 21 1 0.000017651 0.000012997 0.000061760 22 8 -0.000904772 0.000688712 -0.001043122 23 8 0.000932390 -0.000779155 -0.000611816 ------------------------------------------------------------------- Cartesian Forces: Max 0.004893659 RMS 0.001280863 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004553292 RMS 0.000519691 Search for a local minimum. Step number 12 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 10 11 12 DE= -3.46D-04 DEPred=-5.17D-04 R= 6.70D-01 TightC=F SS= 1.41D+00 RLast= 2.38D-01 DXNew= 3.0218D+00 7.1422D-01 Trust test= 6.70D-01 RLast= 2.38D-01 DXMaxT set to 1.80D+00 ITU= 1 1 1 1 1 1 -1 1 1 1 1 0 Eigenvalues --- 0.00724 0.01143 0.01754 0.01829 0.02064 Eigenvalues --- 0.02111 0.02377 0.02731 0.02909 0.03108 Eigenvalues --- 0.03277 0.03814 0.04115 0.04197 0.04617 Eigenvalues --- 0.05066 0.05164 0.05273 0.05535 0.05660 Eigenvalues --- 0.05880 0.05961 0.06214 0.06817 0.06861 Eigenvalues --- 0.07102 0.07262 0.07531 0.08165 0.08431 Eigenvalues --- 0.09151 0.09330 0.09965 0.12080 0.13053 Eigenvalues --- 0.14669 0.15974 0.16011 0.17023 0.18921 Eigenvalues --- 0.21821 0.25059 0.26621 0.26943 0.29416 Eigenvalues --- 0.30407 0.31301 0.32378 0.32543 0.32686 Eigenvalues --- 0.33123 0.34116 0.34749 0.34780 0.35339 Eigenvalues --- 0.35352 0.36770 0.37190 0.39097 0.39401 Eigenvalues --- 0.42198 0.43071 0.49226 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 RFO step: Lambda=-1.30650895D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.74343 0.38069 -0.12412 Iteration 1 RMS(Cart)= 0.00542743 RMS(Int)= 0.00006421 Iteration 2 RMS(Cart)= 0.00003159 RMS(Int)= 0.00005395 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005395 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53389 -0.00190 -0.00331 0.00096 -0.00229 2.53160 R2 2.86452 -0.00104 0.00312 -0.00571 -0.00258 2.86194 R3 2.05347 0.00016 -0.00021 0.00054 0.00034 2.05381 R4 2.86496 -0.00085 0.00363 -0.00641 -0.00274 2.86222 R5 2.05377 0.00003 -0.00031 0.00056 0.00025 2.05402 R6 2.93583 0.00021 -0.00025 0.00137 0.00112 2.93695 R7 2.06719 -0.00008 0.00019 -0.00050 -0.00031 2.06688 R8 2.95499 -0.00455 -0.01446 -0.01759 -0.03206 2.92293 R9 2.93623 -0.00004 -0.00125 0.00263 0.00132 2.93754 R10 2.06900 -0.00017 -0.00008 0.00020 0.00013 2.06913 R11 2.06856 -0.00029 0.00044 -0.00115 -0.00069 2.06787 R12 2.93474 0.00018 0.00020 0.00096 0.00118 2.93592 R13 2.06683 0.00042 0.00015 0.00086 0.00101 2.06784 R14 2.06797 0.00026 0.00023 -0.00083 -0.00057 2.06739 R15 2.06785 -0.00008 0.00016 -0.00038 -0.00022 2.06763 R16 2.92917 -0.00078 -0.00789 0.01191 0.00395 2.93311 R17 4.08960 0.00128 0.00581 0.01840 0.02425 4.11385 R18 4.52117 0.00039 0.00143 0.01442 0.01591 4.53709 R19 4.52429 -0.00013 -0.00252 0.00929 0.00681 4.53110 R20 2.08452 -0.00039 0.00117 -0.00286 -0.00172 2.08279 R21 2.07422 0.00000 0.00003 -0.00040 -0.00037 2.07385 R22 2.66895 -0.00005 -0.00040 0.00071 0.00029 2.66924 R23 2.67124 -0.00091 -0.00024 -0.00141 -0.00172 2.66953 R24 2.94006 -0.00076 0.00641 -0.00835 -0.00195 2.93811 R25 2.06008 0.00190 0.00014 0.00584 0.00594 2.06602 R26 2.69633 -0.00001 0.00081 -0.00115 -0.00039 2.69594 R27 2.06446 0.00108 -0.00007 0.00234 0.00226 2.06672 R28 2.70028 -0.00083 0.00043 -0.00320 -0.00280 2.69749 A1 1.99774 -0.00026 -0.00125 0.00008 -0.00118 1.99655 A2 2.16261 0.00008 0.00018 0.00042 0.00043 2.16304 A3 2.12270 0.00018 0.00151 -0.00071 0.00063 2.12333 A4 1.99598 0.00049 0.00008 0.00160 0.00162 1.99759 A5 2.16529 -0.00053 -0.00032 -0.00101 -0.00160 2.16369 A6 2.12155 0.00005 0.00087 -0.00070 -0.00010 2.12146 A7 1.88590 -0.00010 0.00034 -0.00201 -0.00169 1.88421 A8 1.96353 0.00023 -0.00316 0.00572 0.00255 1.96608 A9 1.85432 0.00005 0.00068 0.00202 0.00272 1.85704 A10 1.93163 0.00001 -0.00255 0.00413 0.00156 1.93319 A11 1.89654 0.00058 -0.00021 0.00370 0.00353 1.90006 A12 1.92902 -0.00073 0.00505 -0.01345 -0.00843 1.92059 A13 1.91424 -0.00043 0.00044 -0.00235 -0.00193 1.91231 A14 1.89424 0.00080 -0.00119 0.00685 0.00562 1.89986 A15 1.91016 -0.00040 -0.00101 -0.00195 -0.00285 1.90731 A16 1.94150 -0.00019 -0.00040 -0.00122 -0.00157 1.93993 A17 1.93126 0.00058 0.00117 0.00388 0.00491 1.93617 A18 1.87152 -0.00036 0.00094 -0.00519 -0.00420 1.86732 A19 1.91018 -0.00035 -0.00127 0.00123 -0.00004 1.91015 A20 1.93966 0.00020 0.00106 -0.00066 0.00042 1.94009 A21 1.93260 0.00018 -0.00076 0.00332 0.00248 1.93508 A22 1.90204 0.00021 0.00121 -0.00009 0.00106 1.90310 A23 1.90373 0.00005 -0.00193 0.00149 -0.00032 1.90341 A24 1.87486 -0.00027 0.00171 -0.00540 -0.00367 1.87118 A25 1.88594 0.00037 0.00020 -0.00107 -0.00095 1.88499 A26 1.96147 0.00015 -0.00356 0.00753 0.00391 1.96538 A27 1.86161 -0.00033 0.00090 -0.00427 -0.00334 1.85827 A28 1.64906 -0.00054 0.00091 -0.00520 -0.00428 1.64478 A29 1.92843 0.00004 -0.00218 0.00399 0.00174 1.93017 A30 1.89832 -0.00014 0.00130 -0.00283 -0.00148 1.89684 A31 2.39364 0.00012 -0.00110 -0.00376 -0.00486 2.38878 A32 1.92571 -0.00010 0.00366 -0.00387 -0.00022 1.92549 A33 1.61809 -0.00018 0.00526 0.00059 0.00583 1.62392 A34 2.03852 -0.00054 0.00151 -0.00892 -0.00760 2.03093 A35 2.03371 -0.00042 0.00087 -0.00602 -0.00532 2.02839 A36 1.90630 0.00009 -0.00101 0.00206 0.00108 1.90738 A37 1.92496 -0.00010 -0.00002 0.00060 0.00057 1.92553 A38 1.92910 0.00021 0.00022 -0.00124 -0.00104 1.92805 A39 1.90367 0.00024 -0.00105 0.00234 0.00129 1.90495 A40 1.90323 -0.00016 0.00076 -0.00079 -0.00004 1.90319 A41 1.89628 -0.00028 0.00111 -0.00297 -0.00184 1.89443 A42 1.91348 -0.00030 -0.00230 0.00054 -0.00177 1.91171 A43 1.97595 0.00056 0.00318 0.00560 0.00875 1.98470 A44 1.96078 -0.00035 -0.00434 -0.00682 -0.01117 1.94961 A45 1.83349 0.00005 -0.00143 0.00103 -0.00041 1.83308 A46 1.88063 -0.00039 -0.00491 -0.00323 -0.00813 1.87251 A47 1.90791 0.00047 0.00137 0.00329 0.00466 1.91257 A48 1.91167 -0.00020 0.00475 -0.00650 -0.00176 1.90991 A49 1.97960 0.00032 0.00317 0.00212 0.00523 1.98483 A50 1.96000 -0.00040 -0.00559 -0.00140 -0.00697 1.95303 A51 1.83215 -0.00014 -0.00069 0.00063 -0.00007 1.83208 A52 1.87235 -0.00006 -0.00356 0.00216 -0.00132 1.87103 A53 1.01546 0.00033 0.00005 0.00109 0.00103 1.01649 A54 1.82767 0.00006 -0.00191 0.01013 0.00826 1.83593 A55 1.84244 -0.00022 -0.00228 0.00261 0.00035 1.84279 A56 1.91013 0.00028 0.00009 0.00002 0.00007 1.91020 A57 1.91093 0.00002 0.00054 -0.00097 -0.00047 1.91046 D1 0.00453 -0.00021 0.00109 -0.00198 -0.00088 0.00366 D2 3.11729 0.00023 0.00253 -0.00632 -0.00378 3.11350 D3 -3.11883 -0.00044 -0.00559 0.01073 0.00512 -3.11371 D4 -0.00608 0.00000 -0.00415 0.00639 0.00222 -0.00386 D5 -1.01087 -0.00016 -0.00236 0.00132 -0.00103 -1.01190 D6 3.14001 -0.00056 0.00275 -0.00781 -0.00510 3.13492 D7 1.02755 -0.00030 -0.00023 -0.00470 -0.00494 1.02260 D8 1.48553 -0.00016 -0.00295 -0.00713 -0.01007 1.47547 D9 2.11295 0.00006 0.00417 -0.01105 -0.00688 2.10607 D10 -0.01935 -0.00034 0.00928 -0.02019 -0.01095 -0.03030 D11 -2.13181 -0.00008 0.00630 -0.01708 -0.01079 -2.14261 D12 -1.67382 0.00007 0.00358 -0.01951 -0.01592 -1.68975 D13 1.00244 0.00050 -0.00077 0.00392 0.00316 1.00560 D14 3.14008 0.00058 -0.00585 0.01145 0.00562 -3.13749 D15 -1.03015 -0.00015 -0.00106 -0.00043 -0.00148 -1.03164 D16 -2.11112 0.00007 -0.00213 0.00814 0.00602 -2.10510 D17 0.02652 0.00016 -0.00720 0.01567 0.00847 0.03499 D18 2.13948 -0.00057 -0.00241 0.00380 0.00137 2.14085 D19 -0.95588 -0.00012 0.00093 -0.00232 -0.00142 -0.95730 D20 1.16840 -0.00011 -0.00006 -0.00096 -0.00102 1.16738 D21 -3.07762 -0.00031 -0.00010 -0.00438 -0.00446 -3.08208 D22 -3.11293 -0.00034 0.00630 -0.01075 -0.00447 -3.11741 D23 -0.98865 -0.00034 0.00531 -0.00939 -0.00407 -0.99272 D24 1.04851 -0.00053 0.00527 -0.01281 -0.00751 1.04101 D25 1.04909 0.00018 0.00180 0.00092 0.00271 1.05180 D26 -3.10981 0.00019 0.00081 0.00228 0.00311 -3.10670 D27 -1.07265 -0.00001 0.00077 -0.00114 -0.00033 -1.07298 D28 0.97808 -0.00016 -0.00049 -0.00125 -0.00172 0.97636 D29 -1.17623 0.00016 0.00248 0.00258 0.00506 -1.17117 D30 3.01590 0.00016 0.00151 0.00301 0.00454 3.02044 D31 -1.04735 -0.00035 -0.00114 -0.00178 -0.00291 -1.05026 D32 3.08152 -0.00002 0.00183 0.00206 0.00388 3.08540 D33 0.99047 -0.00002 0.00086 0.00248 0.00336 0.99382 D34 3.11307 -0.00027 -0.00098 -0.00085 -0.00183 3.11124 D35 0.95876 0.00005 0.00198 0.00298 0.00496 0.96371 D36 -1.13230 0.00005 0.00101 0.00340 0.00443 -1.12786 D37 0.00129 0.00035 -0.00152 0.00222 0.00069 0.00199 D38 2.10291 0.00051 -0.00020 0.00250 0.00226 2.10517 D39 -2.09795 0.00041 0.00214 -0.00252 -0.00044 -2.09840 D40 -2.09442 -0.00024 -0.00006 -0.00401 -0.00405 -2.09847 D41 0.00720 -0.00008 0.00126 -0.00374 -0.00248 0.00472 D42 2.08952 -0.00018 0.00360 -0.00875 -0.00519 2.08433 D43 2.11032 -0.00006 -0.00175 0.00074 -0.00098 2.10934 D44 -2.07125 0.00010 -0.00042 0.00101 0.00060 -2.07066 D45 0.01107 0.00000 0.00191 -0.00400 -0.00211 0.00895 D46 1.41392 -0.00034 0.00012 -0.00321 -0.00306 1.41086 D47 -0.69752 0.00009 -0.00050 -0.00148 -0.00192 -0.69944 D48 -2.81780 0.00019 -0.00130 0.00098 -0.00025 -2.81805 D49 0.95523 -0.00007 0.00270 -0.00162 0.00107 0.95630 D50 3.10770 0.00038 -0.00317 0.00956 0.00642 3.11412 D51 -1.05926 0.00019 0.00080 0.00545 0.00627 -1.05299 D52 -1.10745 0.00024 0.00182 0.01253 0.01436 -1.09309 D53 -1.16919 -0.00023 0.00147 -0.00153 -0.00010 -1.16928 D54 0.98328 0.00022 -0.00440 0.00966 0.00525 0.98853 D55 3.09951 0.00003 -0.00043 0.00555 0.00511 3.10461 D56 3.05132 0.00009 0.00058 0.01262 0.01319 3.06451 D57 3.07203 -0.00004 -0.00017 0.00415 0.00389 3.07592 D58 -1.05869 0.00041 -0.00604 0.01534 0.00924 -1.04945 D59 1.05754 0.00022 -0.00207 0.01122 0.00909 1.06663 D60 1.00935 0.00027 -0.00106 0.01830 0.01718 1.02653 D61 0.68257 -0.00023 -0.00295 0.00577 0.00273 0.68530 D62 -1.42053 0.00006 0.00030 0.00121 0.00144 -1.41909 D63 2.80351 -0.00006 -0.00101 0.00353 0.00239 2.80590 D64 -0.97104 0.00005 -0.00152 0.00168 0.00013 -0.97091 D65 -3.01197 -0.00016 -0.00014 -0.00343 -0.00361 -3.01558 D66 1.05913 0.00024 -0.00019 -0.00324 -0.00347 1.05566 D67 -0.98180 0.00002 0.00120 -0.00835 -0.00720 -0.98900 D68 -3.10616 0.00013 0.00014 -0.00253 -0.00241 -3.10857 D69 1.13609 -0.00008 0.00152 -0.00764 -0.00615 1.12994 D70 -0.74678 0.00025 0.00177 -0.00395 -0.00211 -0.74889 D71 0.98825 0.00001 0.00025 -0.00661 -0.00635 0.98190 D72 0.75278 -0.00021 -0.00118 0.00226 0.00103 0.75381 D73 -0.95601 -0.00047 -0.00028 -0.00850 -0.00881 -0.96481 D74 2.60385 0.00002 0.00220 0.00195 0.00419 2.60804 D75 -2.62373 0.00034 0.00156 0.00520 0.00672 -2.61700 D76 -1.58739 0.00031 0.00027 0.00649 0.00680 -1.58058 D77 -0.53178 0.00063 -0.00037 0.00974 0.00934 -0.52244 D78 0.50990 0.00003 0.00177 0.00238 0.00420 0.51410 D79 1.56551 0.00035 0.00114 0.00563 0.00673 1.57224 D80 1.84385 -0.00024 -0.00091 -0.00899 -0.00995 1.83390 D81 -2.34580 -0.00004 -0.00282 -0.00463 -0.00747 -2.35327 D82 -0.27309 -0.00026 -0.00188 -0.00595 -0.00784 -0.28093 D83 -1.84475 0.00031 0.00018 0.01020 0.01042 -1.83433 D84 2.34264 0.00017 0.00081 0.00892 0.00975 2.35239 D85 0.26965 0.00014 0.00100 0.00827 0.00929 0.27894 D86 -0.00458 -0.00007 0.00104 0.00066 0.00171 -0.00286 D87 2.12086 -0.00026 0.00427 -0.00623 -0.00191 2.11894 D88 -2.13371 -0.00061 -0.00304 -0.00398 -0.00698 -2.14069 D89 -2.11951 -0.00015 -0.00607 0.00151 -0.00456 -2.12407 D90 0.00592 -0.00034 -0.00284 -0.00538 -0.00819 -0.00227 D91 2.03454 -0.00069 -0.01016 -0.00313 -0.01326 2.02128 D92 2.12398 0.00046 0.00275 0.00823 0.01094 2.13493 D93 -2.03377 0.00027 0.00599 0.00134 0.00731 -2.02645 D94 -0.00515 -0.00008 -0.00133 0.00359 0.00225 -0.00290 D95 1.92914 -0.00012 -0.00159 -0.00315 -0.00472 1.92442 D96 -0.15826 -0.00010 0.00041 -0.00757 -0.00716 -0.16541 D97 -2.25202 0.00047 0.00851 0.00140 0.00993 -2.24209 D98 -1.91489 -0.00046 -0.00119 -0.00402 -0.00521 -1.92010 D99 0.16687 0.00019 0.00176 0.00156 0.00335 0.17022 D100 2.25498 -0.00037 -0.00667 0.00132 -0.00535 2.24963 Item Value Threshold Converged? Maximum Force 0.004553 0.000450 NO RMS Force 0.000520 0.000300 NO Maximum Displacement 0.027270 0.001800 NO RMS Displacement 0.005435 0.001200 NO Predicted change in Energy=-2.021688D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.991391 0.667401 -0.702403 2 6 0 -1.986733 -0.672258 -0.703185 3 6 0 -0.772446 -1.295410 -0.046479 4 6 0 -0.697645 -0.773554 1.415542 5 6 0 -0.699582 0.780925 1.414208 6 6 0 -0.778612 1.296733 -0.049157 7 1 0 -2.797917 1.271533 -1.109516 8 1 0 -2.790330 -1.282161 -1.107764 9 1 0 -0.796966 -2.388687 -0.067179 10 1 0 -1.550660 -1.169192 1.976544 11 1 0 -1.550343 1.175326 1.978164 12 1 0 -0.809251 2.390236 -0.070596 13 1 0 0.208497 1.172236 1.882338 14 1 0 0.207007 -1.163003 1.892371 15 6 0 2.329127 0.000291 0.302623 16 6 0 0.459771 0.776801 -0.827106 17 6 0 0.459328 -0.777981 -0.825851 18 1 0 2.246764 -0.002027 1.401705 19 1 0 0.449049 1.180302 -1.843154 20 1 0 0.446085 -1.186728 -1.840172 21 1 0 3.389168 0.002525 0.018604 22 8 0 1.706980 -1.146607 -0.238409 23 8 0 1.704875 1.146832 -0.237139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339667 0.000000 3 C 2.401810 1.514620 0.000000 4 C 2.869812 2.482139 1.554167 0.000000 5 C 2.482278 2.872604 2.539701 1.554481 0.000000 6 C 1.514471 2.400882 2.592151 2.537319 1.553622 7 H 1.086830 2.145099 3.438281 3.869036 3.318567 8 H 2.145556 1.086938 2.279991 3.317392 3.871421 9 H 3.342130 2.183157 1.093747 2.194762 3.500061 10 H 3.277816 2.760082 2.171214 1.094937 2.200798 11 H 2.763684 3.285367 3.287680 2.200402 1.094255 12 H 2.182842 3.341482 3.685909 3.497231 2.192385 13 H 3.431509 3.860844 3.282051 2.196608 1.094018 14 H 3.862147 3.433691 2.176234 1.094272 2.197589 15 C 4.485754 4.482255 3.379418 3.316439 3.319350 16 C 2.456769 2.846139 2.534126 2.961871 2.523411 17 C 2.847875 2.451415 1.546745 2.522390 2.964983 18 H 4.778846 4.775172 3.589666 3.043845 3.048626 19 H 2.742286 3.265661 3.293819 3.968824 3.476962 20 H 3.267048 2.734232 2.171167 3.475415 3.971801 21 H 5.469216 5.465951 4.359805 4.388140 4.389930 22 O 4.145343 3.752938 2.491292 2.942269 3.498295 23 O 3.756157 4.141770 3.483966 3.491610 2.939770 6 7 8 9 10 6 C 0.000000 7 H 2.280918 0.000000 8 H 3.437783 2.553706 0.000000 9 H 3.685509 4.299707 2.506136 0.000000 10 H 3.283338 4.127536 3.326034 2.496402 0.000000 11 H 2.172634 3.331585 4.135186 4.177701 2.344519 12 H 1.094142 2.507119 4.299639 4.778939 4.172529 13 H 2.172684 4.242590 4.894664 4.182313 2.930152 14 H 3.285007 4.895697 4.242527 2.519939 1.759692 15 C 3.385639 5.467794 5.462848 3.951762 4.384341 16 C 1.552136 3.307120 3.857622 3.489583 3.960956 17 C 2.537752 3.858836 3.300598 2.179044 3.470809 18 H 3.597871 5.777282 5.771351 4.137397 4.014118 19 H 2.176955 3.330066 4.134985 4.176640 4.910097 20 H 3.297756 4.135270 3.319625 2.476567 4.307508 21 H 4.364625 6.415844 6.411342 4.821718 5.441355 22 O 3.490544 5.186553 4.582570 2.800326 3.939384 23 O 2.495099 4.588216 5.183133 4.334511 4.567589 11 12 13 14 15 11 H 0.000000 12 H 2.494522 0.000000 13 H 1.761451 2.516602 0.000000 14 H 2.926332 4.184677 2.335261 0.000000 15 C 4.386163 3.962391 2.892408 2.895504 0.000000 16 C 3.474035 2.187669 2.749653 3.349967 2.318134 17 C 3.964427 3.495325 3.346722 2.756925 2.318471 18 H 4.017025 4.150881 2.400924 2.397755 1.102166 19 H 4.312780 2.487815 3.733259 4.416312 3.087309 20 H 4.913727 4.183532 4.413416 3.740267 3.089730 21 H 5.441884 4.830718 3.867609 3.872416 1.097433 22 O 4.573262 4.343828 3.481387 2.605842 1.412500 23 O 3.937617 2.809737 2.594606 3.480482 1.412653 16 17 18 19 20 16 C 0.000000 17 C 1.554782 0.000000 18 H 2.960999 2.959567 0.000000 19 H 1.093290 2.206781 3.893429 0.000000 20 H 2.209511 1.093662 3.893036 2.367034 0.000000 21 H 3.145806 3.147420 1.793899 3.673908 3.678465 22 O 2.366769 1.427449 2.071571 3.093882 2.038899 23 O 1.426629 2.367039 2.073482 2.038996 3.098350 21 22 23 21 H 0.000000 22 O 2.053367 0.000000 23 O 2.052239 2.293441 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 2.021236 -0.661886 -0.676974 2 6 0 2.015490 0.677754 -0.670613 3 6 0 0.794583 1.296438 -0.022009 4 6 0 0.706485 0.766680 1.436425 5 6 0 0.709704 -0.787768 1.426771 6 6 0 0.802891 -1.295647 -0.038533 7 1 0 2.832041 -1.263205 -1.079727 8 1 0 2.822352 1.290436 -1.064350 9 1 0 0.818403 2.389829 -0.036614 10 1 0 1.553871 1.159953 2.007528 11 1 0 1.555455 -1.184539 1.996570 12 1 0 0.834623 -2.388996 -0.065548 13 1 0 -0.202410 -1.182283 1.884245 14 1 0 -0.202922 1.152868 1.906816 15 6 0 -2.309071 -0.003496 0.290989 16 6 0 -0.428557 -0.772494 -0.825279 17 6 0 -0.429396 0.782258 -0.815681 18 1 0 -2.237033 -0.007019 1.390793 19 1 0 -0.407967 -1.170523 -1.843332 20 1 0 -0.406965 1.196458 -1.827626 21 1 0 -3.366397 -0.005017 -0.002982 22 8 0 -1.682810 1.146768 -0.238016 23 8 0 -1.678844 -1.146643 -0.249027 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0153851 1.1792881 1.0790346 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 676.7367644423 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: "\\icnas2.cc.ic.ac.uk\gcw114\Desktop\2017comlab\exercise 2\exo_PS_opt_B3LYP_01_ex2_3001.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000205 -0.000764 -0.001058 Ang= -0.15 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. DSYEVD-2 returned Info= 27169 IAlg= 4 N= 189 NDim= 189 NE2= 1419901 trying DSYEV. Keep R1 ints in memory in canonical form, NReq=164757679. 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) = -500.584799238 A.U. after 10 cycles NFock= 10 Conv=0.89D-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 0.000119837 -0.000374106 0.000034303 2 6 -0.000639745 -0.000002569 0.000662094 3 6 -0.000982849 0.000029279 0.000730130 4 6 -0.000601555 0.000121818 0.000426135 5 6 0.000117824 -0.000986888 -0.000293905 6 6 -0.000026214 -0.000185697 0.000088888 7 1 0.000058757 -0.000046442 -0.000242841 8 1 0.000077105 0.000177992 -0.000354717 9 1 0.000126142 -0.000221529 0.000021254 10 1 0.000177884 0.000331221 0.000048140 11 1 -0.000012901 -0.000042544 0.000217091 12 1 0.000591961 -0.000060946 -0.000450551 13 1 0.000086695 0.000952892 0.000223589 14 1 0.000206711 -0.000835289 -0.000209552 15 6 0.000036649 -0.000148696 -0.000011802 16 6 -0.000749443 -0.000100143 0.000349132 17 6 0.001099223 0.000696544 -0.000139086 18 1 -0.000374510 0.000217102 0.000244205 19 1 -0.000130189 0.000485721 -0.000723422 20 1 0.000042073 0.000023884 -0.000676952 21 1 0.000048477 -0.000101103 0.000012483 22 8 0.000393765 0.000008394 -0.000095022 23 8 0.000334306 0.000061102 0.000140406 ------------------------------------------------------------------- Cartesian Forces: Max 0.001099223 RMS 0.000402849 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001342343 RMS 0.000183471 Search for a local minimum. Step number 13 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 10 11 12 13 DE= -1.68D-04 DEPred=-2.02D-04 R= 8.32D-01 TightC=F SS= 1.41D+00 RLast= 8.28D-02 DXNew= 3.0218D+00 2.4852D-01 Trust test= 8.32D-01 RLast= 8.28D-02 DXMaxT set to 1.80D+00 ITU= 1 1 1 1 1 1 1 -1 1 1 1 1 0 Eigenvalues --- 0.00850 0.01196 0.01756 0.01818 0.02028 Eigenvalues --- 0.02106 0.02406 0.02760 0.02874 0.02989 Eigenvalues --- 0.03270 0.03884 0.04108 0.04198 0.04572 Eigenvalues --- 0.05036 0.05152 0.05301 0.05473 0.05647 Eigenvalues --- 0.05881 0.06034 0.06233 0.06672 0.06854 Eigenvalues --- 0.06930 0.07274 0.07525 0.08235 0.08558 Eigenvalues --- 0.09041 0.09487 0.10425 0.12212 0.13560 Eigenvalues --- 0.15304 0.15957 0.15990 0.18002 0.19039 Eigenvalues --- 0.21752 0.25157 0.26656 0.26935 0.29217 Eigenvalues --- 0.29792 0.31356 0.32433 0.32529 0.32669 Eigenvalues --- 0.33378 0.34137 0.34764 0.34795 0.35337 Eigenvalues --- 0.35353 0.36669 0.36976 0.39075 0.39670 Eigenvalues --- 0.41951 0.43016 0.49662 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 RFO step: Lambda=-1.74561282D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.92597 0.06352 -0.05682 0.06733 Iteration 1 RMS(Cart)= 0.00243569 RMS(Int)= 0.00004558 Iteration 2 RMS(Cart)= 0.00000833 RMS(Int)= 0.00004498 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004498 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53160 -0.00031 0.00067 -0.00200 -0.00138 2.53022 R2 2.86194 0.00010 0.00013 -0.00058 -0.00047 2.86146 R3 2.05381 0.00002 0.00005 0.00008 0.00013 2.05394 R4 2.86222 0.00016 0.00030 -0.00088 -0.00060 2.86162 R5 2.05402 -0.00002 0.00003 -0.00006 -0.00004 2.05398 R6 2.93695 0.00010 -0.00039 -0.00008 -0.00049 2.93646 R7 2.06688 0.00022 0.00006 0.00043 0.00049 2.06738 R8 2.92293 0.00134 0.00384 0.00613 0.00999 2.93291 R9 2.93754 -0.00001 0.00001 0.00024 0.00030 2.93784 R10 2.06913 -0.00023 -0.00013 -0.00059 -0.00073 2.06841 R11 2.06787 0.00036 0.00001 0.00054 0.00053 2.06840 R12 2.93592 0.00042 -0.00034 0.00145 0.00110 2.93702 R13 2.06784 0.00011 -0.00002 0.00049 0.00047 2.06831 R14 2.06739 0.00035 0.00003 0.00058 0.00059 2.06798 R15 2.06763 -0.00007 0.00002 -0.00027 -0.00025 2.06738 R16 2.93311 -0.00030 0.00252 -0.00564 -0.00308 2.93004 R17 4.11385 0.00009 -0.00013 0.00289 0.00276 4.11661 R18 4.53709 -0.00004 -0.00428 -0.00145 -0.00579 4.53129 R19 4.53110 0.00025 -0.00309 0.00359 0.00047 4.53157 R20 2.08279 0.00019 0.00053 0.00031 0.00086 2.08365 R21 2.07385 0.00004 0.00013 0.00005 0.00018 2.07403 R22 2.66924 -0.00016 0.00007 -0.00026 -0.00017 2.66907 R23 2.66953 0.00011 -0.00003 -0.00001 0.00002 2.66954 R24 2.93811 -0.00026 0.00050 -0.00179 -0.00126 2.93685 R25 2.06602 0.00060 0.00018 0.00237 0.00255 2.06857 R26 2.69594 0.00038 0.00038 0.00045 0.00087 2.69681 R27 2.06672 0.00062 0.00017 0.00159 0.00176 2.06848 R28 2.69749 0.00013 0.00021 -0.00035 -0.00011 2.69737 A1 1.99655 0.00017 0.00018 0.00050 0.00073 1.99728 A2 2.16304 -0.00017 -0.00020 -0.00083 -0.00083 2.16221 A3 2.12333 0.00000 -0.00031 0.00026 0.00015 2.12348 A4 1.99759 -0.00011 -0.00014 -0.00043 -0.00055 1.99704 A5 2.16369 -0.00015 -0.00017 -0.00100 -0.00097 2.16272 A6 2.12146 0.00026 0.00002 0.00157 0.00178 2.12324 A7 1.88421 0.00010 0.00122 0.00014 0.00137 1.88558 A8 1.96608 0.00000 0.00036 0.00132 0.00168 1.96776 A9 1.85704 -0.00008 -0.00062 0.00053 -0.00011 1.85693 A10 1.93319 -0.00005 0.00003 0.00040 0.00043 1.93362 A11 1.90006 -0.00002 -0.00047 -0.00095 -0.00145 1.89861 A12 1.92059 0.00005 -0.00056 -0.00146 -0.00200 1.91859 A13 1.91231 -0.00012 -0.00002 -0.00175 -0.00175 1.91056 A14 1.89986 0.00011 0.00099 0.00248 0.00349 1.90336 A15 1.90731 -0.00002 -0.00174 -0.00281 -0.00465 1.90266 A16 1.93993 -0.00004 0.00000 -0.00146 -0.00150 1.93843 A17 1.93617 0.00008 0.00030 0.00339 0.00381 1.93998 A18 1.86732 -0.00001 0.00045 0.00016 0.00060 1.86792 A19 1.91015 0.00005 0.00045 0.00061 0.00107 1.91122 A20 1.94009 -0.00012 0.00001 -0.00187 -0.00189 1.93820 A21 1.93508 0.00021 0.00036 0.00397 0.00445 1.93953 A22 1.90310 0.00014 0.00060 0.00038 0.00104 1.90414 A23 1.90341 -0.00013 -0.00161 -0.00072 -0.00244 1.90096 A24 1.87118 -0.00015 0.00013 -0.00246 -0.00235 1.86884 A25 1.88499 -0.00013 0.00164 -0.00080 0.00086 1.88585 A26 1.96538 0.00011 0.00061 0.00125 0.00188 1.96727 A27 1.85827 0.00007 -0.00057 0.00099 0.00039 1.85866 A28 1.64478 0.00001 -0.00018 -0.00011 -0.00030 1.64447 A29 1.93017 0.00015 0.00056 0.00104 0.00163 1.93180 A30 1.89684 0.00011 -0.00126 0.00159 0.00030 1.89713 A31 2.38878 0.00026 -0.00096 0.00109 0.00012 2.38890 A32 1.92549 -0.00031 -0.00109 -0.00398 -0.00505 1.92044 A33 1.62392 -0.00040 -0.00180 -0.00225 -0.00403 1.61989 A34 2.03093 -0.00021 0.00210 -0.00466 -0.00243 2.02850 A35 2.02839 -0.00017 0.00172 -0.00355 -0.00174 2.02665 A36 1.90738 0.00002 -0.00034 -0.00013 -0.00048 1.90690 A37 1.92553 0.00011 0.00062 0.00089 0.00153 1.92706 A38 1.92805 -0.00010 0.00001 -0.00003 0.00000 1.92806 A39 1.90495 -0.00012 -0.00021 -0.00051 -0.00072 1.90423 A40 1.90319 0.00006 -0.00012 0.00075 0.00063 1.90382 A41 1.89443 0.00004 0.00003 -0.00098 -0.00098 1.89346 A42 1.91171 0.00018 0.00000 -0.00014 -0.00013 1.91158 A43 1.98470 -0.00006 -0.00136 0.00163 0.00031 1.98500 A44 1.94961 -0.00005 0.00197 -0.00359 -0.00162 1.94799 A45 1.83308 -0.00013 0.00001 -0.00077 -0.00076 1.83232 A46 1.87251 0.00012 0.00131 -0.00193 -0.00061 1.87190 A47 1.91257 -0.00023 -0.00060 -0.00015 -0.00075 1.91183 A48 1.90991 0.00022 -0.00009 0.00097 0.00087 1.91078 A49 1.98483 -0.00006 -0.00084 0.00168 0.00087 1.98570 A50 1.95303 -0.00013 0.00087 -0.00322 -0.00236 1.95067 A51 1.83208 0.00019 -0.00024 0.00078 0.00053 1.83262 A52 1.87103 -0.00001 0.00095 -0.00020 0.00074 1.87177 A53 1.01649 0.00018 0.00127 0.00348 0.00485 1.02135 A54 1.83593 0.00010 -0.00265 0.00331 0.00061 1.83654 A55 1.84279 0.00016 -0.00180 0.00086 -0.00099 1.84180 A56 1.91020 -0.00008 0.00038 -0.00056 -0.00016 1.91004 A57 1.91046 -0.00005 0.00024 0.00000 0.00026 1.91072 D1 0.00366 0.00000 -0.00078 -0.00264 -0.00344 0.00022 D2 3.11350 0.00022 0.00564 0.00212 0.00776 3.12126 D3 -3.11371 -0.00004 -0.00665 0.00072 -0.00593 -3.11964 D4 -0.00386 0.00018 -0.00023 0.00548 0.00526 0.00140 D5 -1.01190 0.00006 0.00224 0.00172 0.00398 -1.00792 D6 3.13492 -0.00011 -0.00008 0.00016 0.00009 3.13500 D7 1.02260 0.00016 0.00128 0.00368 0.00495 1.02755 D8 1.47547 0.00031 0.00189 0.00251 0.00440 1.47987 D9 2.10607 0.00010 0.00797 -0.00157 0.00640 2.11247 D10 -0.03030 -0.00007 0.00564 -0.00314 0.00251 -0.02778 D11 -2.14261 0.00020 0.00700 0.00038 0.00737 -2.13524 D12 -1.68975 0.00035 0.00761 -0.00078 0.00683 -1.68292 D13 1.00560 0.00013 -0.00054 0.00365 0.00309 1.00869 D14 -3.13749 0.00014 0.00061 0.00510 0.00570 -3.13179 D15 -1.03164 0.00014 -0.00027 0.00442 0.00415 -1.02749 D16 -2.10510 -0.00007 -0.00683 -0.00094 -0.00777 -2.11287 D17 0.03499 -0.00006 -0.00568 0.00052 -0.00516 0.02983 D18 2.14085 -0.00006 -0.00656 -0.00017 -0.00671 2.13414 D19 -0.95730 -0.00002 0.00040 -0.00059 -0.00016 -0.95746 D20 1.16738 -0.00007 0.00101 -0.00191 -0.00089 1.16649 D21 -3.08208 -0.00003 0.00110 -0.00189 -0.00081 -3.08289 D22 -3.11741 -0.00005 -0.00090 -0.00258 -0.00346 -3.12086 D23 -0.99272 -0.00010 -0.00029 -0.00390 -0.00419 -0.99691 D24 1.04101 -0.00006 -0.00020 -0.00388 -0.00411 1.03689 D25 1.05180 -0.00007 0.00006 -0.00039 -0.00031 1.05149 D26 -3.10670 -0.00012 0.00068 -0.00171 -0.00105 -3.10775 D27 -1.07298 -0.00008 0.00077 -0.00169 -0.00097 -1.07394 D28 0.97636 -0.00002 0.00097 -0.00217 -0.00121 0.97515 D29 -1.17117 0.00014 0.00035 0.00130 0.00164 -1.16952 D30 3.02044 0.00003 -0.00024 -0.00024 -0.00050 3.01994 D31 -1.05026 -0.00009 0.00011 -0.00214 -0.00204 -1.05230 D32 3.08540 0.00008 -0.00052 0.00134 0.00082 3.08622 D33 0.99382 -0.00003 -0.00111 -0.00021 -0.00132 0.99250 D34 3.11124 -0.00005 0.00071 -0.00110 -0.00040 3.11084 D35 0.96371 0.00011 0.00008 0.00237 0.00246 0.96617 D36 -1.12786 0.00000 -0.00051 0.00083 0.00031 -1.12755 D37 0.00199 -0.00008 0.00075 -0.00112 -0.00039 0.00160 D38 2.10517 0.00005 0.00182 -0.00143 0.00040 2.10558 D39 -2.09840 -0.00008 0.00223 -0.00314 -0.00086 -2.09926 D40 -2.09847 -0.00011 -0.00047 -0.00213 -0.00264 -2.10111 D41 0.00472 0.00001 0.00059 -0.00245 -0.00185 0.00286 D42 2.08433 -0.00011 0.00101 -0.00415 -0.00312 2.08121 D43 2.10934 -0.00013 -0.00125 -0.00360 -0.00490 2.10444 D44 -2.07066 0.00000 -0.00018 -0.00392 -0.00412 -2.07477 D45 0.00895 -0.00013 0.00024 -0.00562 -0.00538 0.00357 D46 1.41086 0.00011 0.00322 0.00528 0.00844 1.41930 D47 -0.69944 0.00022 0.00418 0.00714 0.01125 -0.68819 D48 -2.81805 0.00022 0.00371 0.00681 0.01045 -2.80760 D49 0.95630 -0.00003 -0.00192 0.00052 -0.00141 0.95489 D50 3.11412 0.00012 0.00037 0.00221 0.00256 3.11668 D51 -1.05299 -0.00010 -0.00142 -0.00104 -0.00247 -1.05546 D52 -1.09309 -0.00011 -0.00292 0.00080 -0.00217 -1.09526 D53 -1.16928 0.00000 -0.00262 0.00220 -0.00040 -1.16969 D54 0.98853 0.00015 -0.00033 0.00389 0.00357 0.99210 D55 3.10461 -0.00007 -0.00212 0.00064 -0.00147 3.10315 D56 3.06451 -0.00008 -0.00362 0.00248 -0.00117 3.06335 D57 3.07592 0.00018 -0.00219 0.00533 0.00319 3.07911 D58 -1.04945 0.00032 0.00010 0.00702 0.00717 -1.04229 D59 1.06663 0.00010 -0.00170 0.00376 0.00213 1.06876 D60 1.02653 0.00009 -0.00320 0.00560 0.00243 1.02896 D61 0.68530 0.00002 -0.00421 0.00223 -0.00190 0.68339 D62 -1.41909 -0.00008 -0.00396 -0.00055 -0.00444 -1.42353 D63 2.80590 -0.00009 -0.00389 0.00074 -0.00307 2.80284 D64 -0.97091 0.00003 -0.00005 -0.00133 -0.00135 -0.97227 D65 -3.01558 0.00011 0.00075 -0.00129 -0.00050 -3.01609 D66 1.05566 -0.00003 0.00094 -0.00096 0.00000 1.05566 D67 -0.98900 0.00005 0.00174 -0.00092 0.00085 -0.98816 D68 -3.10857 0.00003 0.00019 -0.00114 -0.00094 -3.10951 D69 1.12994 0.00011 0.00099 -0.00110 -0.00009 1.12986 D70 -0.74889 0.00009 0.00453 0.00145 0.00591 -0.74298 D71 0.98190 0.00026 0.00411 0.00115 0.00524 0.98714 D72 0.75381 -0.00014 -0.00447 -0.00486 -0.00930 0.74451 D73 -0.96481 -0.00021 -0.00259 -0.00896 -0.01152 -0.97633 D74 2.60804 -0.00011 -0.00104 -0.00012 -0.00118 2.60687 D75 -2.61700 0.00012 -0.00037 0.00422 0.00386 -2.61314 D76 -1.58058 -0.00017 -0.00113 -0.00027 -0.00143 -1.58201 D77 -0.52244 0.00005 -0.00047 0.00407 0.00361 -0.51883 D78 0.51410 -0.00012 -0.00068 -0.00094 -0.00166 0.51244 D79 1.57224 0.00010 -0.00002 0.00340 0.00338 1.57562 D80 1.83390 -0.00011 0.00148 -0.00461 -0.00311 1.83078 D81 -2.35327 -0.00010 0.00130 -0.00454 -0.00322 -2.35649 D82 -0.28093 -0.00008 0.00105 -0.00450 -0.00344 -0.28437 D83 -1.83433 0.00003 -0.00248 0.00453 0.00204 -1.83229 D84 2.35239 0.00002 -0.00199 0.00424 0.00223 2.35462 D85 0.27894 0.00012 -0.00168 0.00499 0.00330 0.28224 D86 -0.00286 0.00000 -0.00071 0.00152 0.00080 -0.00206 D87 2.11894 0.00004 -0.00066 0.00051 -0.00018 2.11877 D88 -2.14069 0.00009 0.00074 -0.00087 -0.00015 -2.14084 D89 -2.12407 -0.00001 0.00025 -0.00156 -0.00130 -2.12537 D90 -0.00227 0.00003 0.00030 -0.00257 -0.00228 -0.00454 D91 2.02128 0.00007 0.00170 -0.00395 -0.00225 2.01903 D92 2.13493 -0.00004 -0.00231 0.00293 0.00065 2.13557 D93 -2.02645 0.00000 -0.00226 0.00192 -0.00033 -2.02678 D94 -0.00290 0.00004 -0.00085 0.00055 -0.00031 -0.00321 D95 1.92442 0.00003 0.00080 -0.00314 -0.00234 1.92209 D96 -0.16541 -0.00008 0.00153 -0.00337 -0.00185 -0.16726 D97 -2.24209 -0.00001 -0.00140 0.00207 0.00068 -2.24141 D98 -1.92010 0.00021 0.00125 0.00118 0.00242 -1.91768 D99 0.17022 0.00003 -0.00010 0.00245 0.00234 0.17256 D100 2.24963 -0.00003 0.00122 -0.00096 0.00025 2.24988 Item Value Threshold Converged? Maximum Force 0.001342 0.000450 NO RMS Force 0.000183 0.000300 YES Maximum Displacement 0.011943 0.001800 NO RMS Displacement 0.002435 0.001200 NO Predicted change in Energy=-3.077055D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.991281 0.666484 -0.702503 2 6 0 -1.990015 -0.672450 -0.700069 3 6 0 -0.775992 -1.296209 -0.044180 4 6 0 -0.698112 -0.775366 1.417769 5 6 0 -0.698212 0.779269 1.414603 6 6 0 -0.778497 1.295209 -0.049263 7 1 0 -2.795134 1.270964 -1.114539 8 1 0 -2.791886 -1.280410 -1.110897 9 1 0 -0.798437 -2.389768 -0.066093 10 1 0 -1.549587 -1.167658 1.982698 11 1 0 -1.548152 1.173502 1.980390 12 1 0 -0.805262 2.388642 -0.072680 13 1 0 0.209407 1.174710 1.880874 14 1 0 0.207911 -1.169323 1.888900 15 6 0 2.328462 0.001815 0.303490 16 6 0 0.458649 0.777395 -0.827346 17 6 0 0.459849 -0.776719 -0.826245 18 1 0 2.244368 -0.000107 1.402898 19 1 0 0.448907 1.179840 -1.845277 20 1 0 0.446124 -1.183329 -1.842419 21 1 0 3.389168 0.004086 0.021596 22 8 0 1.708160 -1.144806 -0.240011 23 8 0 1.704342 1.147760 -0.237711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338937 0.000000 3 C 2.400517 1.514305 0.000000 4 C 2.871719 2.482910 1.553910 0.000000 5 C 2.483321 2.871948 2.538052 1.554638 0.000000 6 C 1.514220 2.400627 2.591425 2.538883 1.554202 7 H 1.086899 2.144029 3.437002 3.872667 3.321957 8 H 2.144330 1.086919 2.280782 3.321613 3.873487 9 H 3.341941 2.184254 1.094008 2.195041 3.499329 10 H 3.281688 2.763413 2.173294 1.094553 2.199567 11 H 2.766107 3.284455 3.285512 2.199363 1.094501 12 H 2.183838 3.341788 3.685078 3.499123 2.193981 13 H 3.431495 3.861441 3.283639 2.200194 1.094328 14 H 3.862901 3.432277 2.172778 1.094552 2.200688 15 C 4.484862 4.484531 3.382807 3.317496 3.316590 16 C 2.455615 2.848545 2.537228 2.964743 2.522829 17 C 2.847137 2.455327 1.552031 2.525168 2.963715 18 H 4.776796 4.775407 3.591168 3.042932 3.044067 19 H 2.742988 3.269682 3.297749 3.973154 3.478959 20 H 3.265296 2.738747 2.177148 3.479157 3.971081 21 H 5.469216 5.469380 4.363904 4.388930 4.387261 22 O 4.144941 3.756497 2.496454 2.945312 3.497204 23 O 3.755700 4.144299 3.487477 3.494397 2.939080 6 7 8 9 10 6 C 0.000000 7 H 2.280838 0.000000 8 H 3.437240 2.551379 0.000000 9 H 3.685069 4.299651 2.509210 0.000000 10 H 3.284685 4.134143 3.335619 2.501065 0.000000 11 H 2.174091 3.338120 4.138190 4.176967 2.341161 12 H 1.094011 2.508837 4.299595 4.778419 4.174430 13 H 2.171613 4.243704 4.897557 4.184726 2.931060 14 H 3.286852 4.898359 4.243808 2.514800 1.759999 15 C 3.383859 5.465600 5.464665 3.953955 4.384823 16 C 1.550508 3.303512 3.857583 3.491517 3.963911 17 C 2.535762 3.856298 3.302805 2.182439 3.475749 18 H 3.595042 5.774919 5.772538 4.138486 4.011662 19 H 2.178416 3.326572 4.134596 4.178930 4.915091 20 H 3.295187 4.130268 3.321033 2.481886 4.314467 21 H 4.363652 6.414154 6.413884 4.824340 5.441526 22 O 3.489058 5.184631 4.585547 2.804140 3.943839 23 O 2.494342 4.585770 5.184065 4.336756 4.569401 11 12 13 14 15 11 H 0.000000 12 H 2.498710 0.000000 13 H 1.760374 2.513873 0.000000 14 H 2.929326 4.187294 2.344047 0.000000 15 C 4.383262 3.957104 2.890367 2.895139 0.000000 16 C 3.473836 2.182454 2.748533 3.351205 2.318732 17 C 3.963916 3.491114 3.346534 2.754927 2.318217 18 H 4.011741 4.145322 2.397858 2.398003 1.102622 19 H 4.315555 2.485204 3.733843 4.418226 3.088312 20 H 4.913823 4.178148 4.413535 3.738942 3.090742 21 H 5.438892 4.825789 3.864991 3.870932 1.097527 22 O 4.572559 4.339417 3.482035 2.604536 1.412412 23 O 3.936922 2.804484 2.593060 3.482909 1.412662 16 17 18 19 20 16 C 0.000000 17 C 1.554115 0.000000 18 H 2.960961 2.959174 0.000000 19 H 1.094642 2.206053 3.894431 0.000000 20 H 2.207933 1.094591 3.894326 2.363172 0.000000 21 H 3.147484 3.147920 1.794040 3.675969 3.680491 22 O 2.366664 1.427388 2.072922 3.092988 2.040081 23 O 1.427091 2.366168 2.073843 2.039954 3.097124 21 22 23 21 H 0.000000 22 O 2.052847 0.000000 23 O 2.052771 2.292571 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 2.019504 -0.667601 -0.674592 2 6 0 2.019303 0.671333 -0.671649 3 6 0 0.799845 1.295831 -0.026636 4 6 0 0.708187 0.774493 1.434337 5 6 0 0.707053 -0.780141 1.430567 6 6 0 0.800292 -1.295586 -0.032706 7 1 0 2.826597 -1.272579 -1.079501 8 1 0 2.825388 1.278795 -1.074896 9 1 0 0.823377 2.389379 -0.047917 10 1 0 1.554782 1.165874 2.007176 11 1 0 1.551468 -1.175283 2.003942 12 1 0 0.826381 -2.389032 -0.056303 13 1 0 -0.205109 -1.175019 1.888371 14 1 0 -0.201783 1.169008 1.897324 15 6 0 -2.308710 0.000206 0.292148 16 6 0 -0.429272 -0.776466 -0.821858 17 6 0 -0.429221 0.777648 -0.820163 18 1 0 -2.234663 0.001640 1.392279 19 1 0 -0.410556 -1.178530 -1.839814 20 1 0 -0.405881 1.184635 -1.836010 21 1 0 -3.366797 -0.001092 0.000573 22 8 0 -1.682536 1.146529 -0.245215 23 8 0 -1.680601 -1.146040 -0.243774 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0150085 1.1784776 1.0788386 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 676.6289336014 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= 7.23D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcw114\Desktop\2017comlab\exercise 2\exo_PS_opt_B3LYP_01_ex2_3001.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002507 0.000042 0.000693 Ang= 0.30 deg. Keep R1 ints in memory in canonical form, NReq=164757679. 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) = -500.584833986 A.U. after 9 cycles NFock= 9 Conv=0.45D-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 -0.000205131 0.000592089 0.000009742 2 6 -0.000094574 -0.000687296 0.000051422 3 6 0.000424244 0.000097054 -0.000229166 4 6 0.000206126 0.000306822 -0.000067812 5 6 0.000170171 -0.000407328 -0.000066321 6 6 -0.000131697 0.000144474 0.000300835 7 1 0.000070309 -0.000003030 -0.000140808 8 1 0.000023297 0.000052861 -0.000086757 9 1 0.000008440 -0.000029478 0.000016877 10 1 -0.000002493 0.000060116 -0.000037844 11 1 -0.000000762 -0.000004185 -0.000060190 12 1 0.000109405 0.000040697 -0.000116238 13 1 0.000079642 0.000444065 0.000233884 14 1 0.000066293 -0.000368655 0.000072496 15 6 0.000002562 -0.000005901 0.000032399 16 6 0.000093155 -0.000536153 -0.000429790 17 6 -0.000336113 -0.000116369 0.000181936 18 1 -0.000447356 0.000109944 -0.000042681 19 1 -0.000265843 0.000376966 0.000175748 20 1 -0.000079560 -0.000115280 0.000088315 21 1 -0.000033159 -0.000026278 0.000003579 22 8 0.000029340 -0.000211272 -0.000045958 23 8 0.000313702 0.000286136 0.000156333 ------------------------------------------------------------------- Cartesian Forces: Max 0.000687296 RMS 0.000223450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000503205 RMS 0.000089034 Search for a local minimum. Step number 14 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 10 11 12 13 14 DE= -3.47D-05 DEPred=-3.08D-05 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 4.40D-02 DXNew= 3.0218D+00 1.3191D-01 Trust test= 1.13D+00 RLast= 4.40D-02 DXMaxT set to 1.80D+00 ITU= 1 1 1 1 1 1 1 1 -1 1 1 1 1 0 Eigenvalues --- 0.00879 0.01073 0.01593 0.01806 0.02087 Eigenvalues --- 0.02127 0.02386 0.02433 0.02817 0.03194 Eigenvalues --- 0.03267 0.03844 0.04079 0.04216 0.04604 Eigenvalues --- 0.04968 0.05158 0.05331 0.05392 0.05680 Eigenvalues --- 0.05809 0.06054 0.06181 0.06550 0.06865 Eigenvalues --- 0.07216 0.07276 0.07693 0.08223 0.08543 Eigenvalues --- 0.08934 0.09912 0.10506 0.12394 0.13870 Eigenvalues --- 0.15807 0.15978 0.16036 0.18470 0.19195 Eigenvalues --- 0.21690 0.25221 0.26660 0.26920 0.29273 Eigenvalues --- 0.29820 0.31356 0.32430 0.32522 0.32654 Eigenvalues --- 0.33316 0.34145 0.34764 0.34795 0.35344 Eigenvalues --- 0.35353 0.36866 0.37152 0.39124 0.40827 Eigenvalues --- 0.42336 0.43118 0.49705 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-4.65696237D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.94758 0.10229 -0.03794 -0.06682 0.05489 Iteration 1 RMS(Cart)= 0.00168054 RMS(Int)= 0.00003360 Iteration 2 RMS(Cart)= 0.00000309 RMS(Int)= 0.00003345 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003345 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53022 0.00050 0.00054 0.00044 0.00094 2.53117 R2 2.86146 0.00008 -0.00038 0.00003 -0.00036 2.86110 R3 2.05394 0.00000 0.00008 -0.00002 0.00006 2.05400 R4 2.86162 0.00007 -0.00031 -0.00002 -0.00034 2.86128 R5 2.05398 -0.00001 0.00007 -0.00011 -0.00004 2.05394 R6 2.93646 0.00011 -0.00011 0.00005 -0.00007 2.93639 R7 2.06738 0.00003 -0.00003 0.00025 0.00022 2.06760 R8 2.93291 -0.00037 -0.00005 -0.00230 -0.00234 2.93058 R9 2.93784 0.00009 0.00021 -0.00017 0.00007 2.93791 R10 2.06841 -0.00004 -0.00003 -0.00035 -0.00038 2.06802 R11 2.06840 0.00005 -0.00012 0.00038 0.00024 2.06864 R12 2.93702 0.00006 -0.00018 0.00034 0.00015 2.93716 R13 2.06831 -0.00003 0.00005 0.00000 0.00005 2.06836 R14 2.06798 0.00020 -0.00009 0.00059 0.00049 2.06847 R15 2.06738 0.00004 -0.00001 -0.00001 -0.00001 2.06737 R16 2.93004 0.00015 0.00285 -0.00277 0.00012 2.93016 R17 4.11661 -0.00015 0.00176 -0.00691 -0.00515 4.11146 R18 4.53129 -0.00005 -0.00111 -0.00480 -0.00595 4.52534 R19 4.53157 -0.00014 -0.00125 -0.00477 -0.00605 4.52552 R20 2.08365 -0.00002 0.00005 0.00019 0.00026 2.08392 R21 2.07403 -0.00003 0.00004 -0.00013 -0.00009 2.07393 R22 2.66907 0.00013 0.00012 0.00034 0.00047 2.66954 R23 2.66954 -0.00003 -0.00018 0.00035 0.00021 2.66976 R24 2.93685 0.00020 -0.00026 -0.00096 -0.00120 2.93565 R25 2.06857 0.00004 0.00057 0.00009 0.00067 2.06924 R26 2.69681 0.00023 0.00011 0.00069 0.00084 2.69765 R27 2.06848 -0.00004 0.00025 0.00009 0.00034 2.06882 R28 2.69737 0.00003 -0.00016 0.00030 0.00016 2.69753 A1 1.99728 -0.00008 0.00006 -0.00029 -0.00019 1.99708 A2 2.16221 0.00004 -0.00006 -0.00024 -0.00015 2.16206 A3 2.12348 0.00005 -0.00027 0.00051 0.00039 2.12387 A4 1.99704 -0.00003 0.00009 -0.00047 -0.00036 1.99669 A5 2.16272 -0.00005 -0.00020 -0.00063 -0.00068 2.16204 A6 2.12324 0.00007 -0.00016 0.00112 0.00111 2.12435 A7 1.88558 0.00002 0.00056 0.00019 0.00076 1.88634 A8 1.96776 -0.00005 0.00065 0.00001 0.00066 1.96842 A9 1.85693 0.00001 -0.00019 0.00052 0.00031 1.85725 A10 1.93362 0.00001 0.00034 -0.00006 0.00028 1.93391 A11 1.89861 0.00002 0.00013 -0.00021 -0.00010 1.89851 A12 1.91859 -0.00001 -0.00149 -0.00042 -0.00190 1.91669 A13 1.91056 0.00007 -0.00015 -0.00020 -0.00033 1.91022 A14 1.90336 -0.00002 0.00114 -0.00066 0.00050 1.90386 A15 1.90266 -0.00005 -0.00115 -0.00034 -0.00156 1.90110 A16 1.93843 -0.00005 -0.00005 -0.00118 -0.00126 1.93717 A17 1.93998 0.00008 0.00041 0.00216 0.00265 1.94263 A18 1.86792 -0.00004 -0.00021 0.00020 -0.00003 1.86789 A19 1.91122 -0.00002 0.00034 -0.00033 0.00002 1.91124 A20 1.93820 0.00003 0.00007 -0.00075 -0.00071 1.93749 A21 1.93953 0.00006 0.00032 0.00245 0.00285 1.94238 A22 1.90414 -0.00006 0.00037 -0.00081 -0.00041 1.90373 A23 1.90096 0.00003 -0.00085 0.00023 -0.00071 1.90025 A24 1.86884 -0.00005 -0.00029 -0.00082 -0.00111 1.86773 A25 1.88585 0.00010 0.00096 0.00014 0.00111 1.88696 A26 1.96727 -0.00005 0.00097 0.00040 0.00138 1.96865 A27 1.85866 -0.00010 -0.00081 -0.00030 -0.00113 1.85753 A28 1.64447 -0.00006 -0.00060 -0.00042 -0.00103 1.64344 A29 1.93180 0.00005 0.00063 0.00088 0.00153 1.93333 A30 1.89713 -0.00005 -0.00111 0.00062 -0.00052 1.89661 A31 2.38890 0.00002 -0.00106 0.00211 0.00103 2.38993 A32 1.92044 0.00004 -0.00077 -0.00174 -0.00249 1.91796 A33 1.61989 -0.00010 -0.00082 -0.00335 -0.00415 1.61573 A34 2.02850 -0.00020 0.00068 -0.00416 -0.00339 2.02511 A35 2.02665 -0.00014 0.00066 -0.00333 -0.00259 2.02406 A36 1.90690 0.00003 -0.00002 0.00013 0.00009 1.90699 A37 1.92706 -0.00004 0.00040 0.00033 0.00073 1.92779 A38 1.92806 -0.00008 -0.00011 -0.00045 -0.00054 1.92752 A39 1.90423 -0.00002 0.00010 -0.00071 -0.00060 1.90363 A40 1.90382 -0.00003 -0.00017 0.00026 0.00009 1.90391 A41 1.89346 0.00014 -0.00020 0.00044 0.00022 1.89368 A42 1.91158 0.00001 0.00000 0.00029 0.00030 1.91188 A43 1.98500 -0.00007 -0.00030 -0.00088 -0.00116 1.98384 A44 1.94799 0.00030 0.00063 0.00348 0.00410 1.95209 A45 1.83232 0.00004 0.00011 0.00039 0.00050 1.83282 A46 1.87190 -0.00003 0.00047 0.00033 0.00080 1.87270 A47 1.91183 0.00004 0.00000 0.00012 0.00012 1.91195 A48 1.91078 -0.00010 -0.00064 -0.00115 -0.00180 1.90899 A49 1.98570 -0.00001 -0.00032 -0.00047 -0.00078 1.98492 A50 1.95067 0.00009 0.00043 0.00118 0.00160 1.95227 A51 1.83262 -0.00002 -0.00015 0.00036 0.00021 1.83283 A52 1.87177 0.00001 0.00074 0.00008 0.00081 1.87258 A53 1.02135 0.00014 0.00070 0.00347 0.00426 1.02561 A54 1.83654 0.00012 -0.00086 0.00253 0.00163 1.83817 A55 1.84180 0.00004 -0.00096 0.00073 -0.00027 1.84153 A56 1.91004 -0.00004 0.00026 -0.00080 -0.00051 1.90953 A57 1.91072 -0.00012 0.00006 -0.00104 -0.00096 1.90975 D1 0.00022 -0.00004 -0.00052 -0.00098 -0.00150 -0.00128 D2 3.12126 -0.00002 0.00285 0.00046 0.00331 3.12458 D3 -3.11964 -0.00006 -0.00327 -0.00055 -0.00382 -3.12346 D4 0.00140 -0.00004 0.00010 0.00089 0.00099 0.00240 D5 -1.00792 0.00004 0.00139 0.00014 0.00153 -1.00639 D6 3.13500 -0.00006 -0.00077 -0.00134 -0.00211 3.13290 D7 1.02755 -0.00001 0.00013 0.00077 0.00090 1.02845 D8 1.47987 0.00008 0.00026 0.00245 0.00271 1.48258 D9 2.11247 0.00007 0.00407 -0.00029 0.00379 2.11626 D10 -0.02778 -0.00003 0.00191 -0.00177 0.00015 -0.02764 D11 -2.13524 0.00001 0.00281 0.00034 0.00315 -2.13208 D12 -1.68292 0.00011 0.00295 0.00202 0.00496 -1.67796 D13 1.00869 -0.00004 -0.00015 0.00109 0.00092 1.00962 D14 -3.13179 -0.00004 0.00111 0.00115 0.00225 -3.12954 D15 -1.02749 -0.00008 -0.00047 0.00098 0.00051 -1.02698 D16 -2.11287 -0.00006 -0.00346 -0.00029 -0.00375 -2.11662 D17 0.02983 -0.00006 -0.00220 -0.00022 -0.00242 0.02741 D18 2.13414 -0.00010 -0.00378 -0.00040 -0.00417 2.12997 D19 -0.95746 -0.00003 0.00007 -0.00014 -0.00005 -0.95751 D20 1.16649 -0.00005 0.00064 -0.00213 -0.00150 1.16499 D21 -3.08289 -0.00014 0.00035 -0.00246 -0.00212 -3.08501 D22 -3.12086 0.00001 -0.00135 -0.00024 -0.00157 -3.12244 D23 -0.99691 -0.00002 -0.00078 -0.00223 -0.00302 -0.99993 D24 1.03689 -0.00010 -0.00106 -0.00256 -0.00365 1.03325 D25 1.05149 0.00000 0.00019 0.00046 0.00066 1.05215 D26 -3.10775 -0.00002 0.00077 -0.00154 -0.00078 -3.10853 D27 -1.07394 -0.00011 0.00048 -0.00186 -0.00141 -1.07535 D28 0.97515 0.00008 0.00059 -0.00047 0.00011 0.97526 D29 -1.16952 0.00001 0.00047 -0.00126 -0.00079 -1.17031 D30 3.01994 0.00007 0.00020 -0.00023 -0.00003 3.01991 D31 -1.05230 0.00004 -0.00003 -0.00085 -0.00089 -1.05318 D32 3.08622 -0.00003 -0.00014 -0.00164 -0.00179 3.08443 D33 0.99250 0.00003 -0.00041 -0.00061 -0.00102 0.99147 D34 3.11084 0.00002 0.00039 -0.00038 0.00000 3.11084 D35 0.96617 -0.00005 0.00028 -0.00118 -0.00090 0.96527 D36 -1.12755 0.00001 0.00001 -0.00014 -0.00013 -1.12768 D37 0.00160 0.00004 0.00071 -0.00077 -0.00006 0.00154 D38 2.10558 -0.00003 0.00145 -0.00248 -0.00101 2.10457 D39 -2.09926 -0.00003 0.00135 -0.00239 -0.00100 -2.10026 D40 -2.10111 0.00005 -0.00058 0.00094 0.00033 -2.10078 D41 0.00286 -0.00001 0.00016 -0.00077 -0.00061 0.00225 D42 2.08121 -0.00001 0.00006 -0.00069 -0.00060 2.08061 D43 2.10444 0.00007 -0.00056 0.00005 -0.00054 2.10389 D44 -2.07477 0.00001 0.00019 -0.00166 -0.00149 -2.07626 D45 0.00357 0.00001 0.00009 -0.00158 -0.00148 0.00209 D46 1.41930 0.00008 0.00142 0.00316 0.00454 1.42384 D47 -0.68819 -0.00003 0.00209 0.00227 0.00431 -0.68388 D48 -2.80760 0.00000 0.00204 0.00230 0.00429 -2.80330 D49 0.95489 -0.00001 -0.00132 0.00093 -0.00040 0.95449 D50 3.11668 0.00004 0.00099 0.00209 0.00307 3.11975 D51 -1.05546 0.00009 -0.00027 0.00089 0.00061 -1.05485 D52 -1.09526 -0.00006 -0.00057 -0.00049 -0.00109 -1.09636 D53 -1.16969 0.00000 -0.00188 0.00258 0.00072 -1.16897 D54 0.99210 0.00004 0.00044 0.00374 0.00419 0.99629 D55 3.10315 0.00010 -0.00082 0.00253 0.00173 3.10488 D56 3.06335 -0.00005 -0.00112 0.00116 0.00002 3.06337 D57 3.07911 0.00008 -0.00125 0.00387 0.00267 3.08178 D58 -1.04229 0.00012 0.00106 0.00504 0.00614 -1.03615 D59 1.06876 0.00017 -0.00020 0.00383 0.00368 1.07244 D60 1.02896 0.00003 -0.00050 0.00246 0.00197 1.03093 D61 0.68339 -0.00002 -0.00226 -0.00012 -0.00233 0.68107 D62 -1.42353 -0.00006 -0.00233 -0.00139 -0.00367 -1.42720 D63 2.80284 0.00002 -0.00216 -0.00011 -0.00221 2.80063 D64 -0.97227 -0.00008 0.00016 -0.00101 -0.00083 -0.97309 D65 -3.01609 -0.00009 0.00019 -0.00114 -0.00093 -3.01701 D66 1.05566 -0.00004 0.00030 -0.00069 -0.00038 1.05529 D67 -0.98816 -0.00005 0.00033 -0.00082 -0.00048 -0.98864 D68 -3.10951 0.00001 -0.00008 -0.00029 -0.00035 -3.10986 D69 1.12986 0.00000 -0.00005 -0.00042 -0.00046 1.12940 D70 -0.74298 0.00001 0.00242 0.00094 0.00331 -0.73967 D71 0.98714 0.00002 0.00186 0.00097 0.00281 0.98995 D72 0.74451 0.00004 -0.00236 -0.00159 -0.00392 0.74059 D73 -0.97633 -0.00011 -0.00201 -0.00483 -0.00681 -0.98314 D74 2.60687 -0.00007 -0.00039 -0.00074 -0.00115 2.60572 D75 -2.61314 0.00011 0.00010 0.00344 0.00356 -2.60958 D76 -1.58201 -0.00010 -0.00003 -0.00133 -0.00138 -1.58339 D77 -0.51883 0.00007 0.00046 0.00285 0.00332 -0.51551 D78 0.51244 0.00000 -0.00009 -0.00086 -0.00098 0.51146 D79 1.57562 0.00017 0.00040 0.00332 0.00372 1.57935 D80 1.83078 -0.00004 0.00024 -0.00195 -0.00170 1.82909 D81 -2.35649 -0.00004 0.00051 -0.00204 -0.00151 -2.35800 D82 -0.28437 -0.00001 0.00025 -0.00188 -0.00163 -0.28599 D83 -1.83229 -0.00003 -0.00076 0.00178 0.00101 -1.83128 D84 2.35462 0.00000 -0.00055 0.00174 0.00117 2.35579 D85 0.28224 -0.00004 -0.00046 0.00219 0.00172 0.28396 D86 -0.00206 0.00001 -0.00043 0.00088 0.00044 -0.00162 D87 2.11877 -0.00003 -0.00095 0.00028 -0.00068 2.11808 D88 -2.14084 0.00002 0.00004 0.00116 0.00118 -2.13966 D89 -2.12537 0.00009 0.00023 0.00252 0.00276 -2.12261 D90 -0.00454 0.00005 -0.00029 0.00192 0.00164 -0.00291 D91 2.01903 0.00009 0.00070 0.00280 0.00350 2.02253 D92 2.13557 -0.00005 -0.00071 0.00021 -0.00048 2.13509 D93 -2.02678 -0.00008 -0.00123 -0.00039 -0.00161 -2.02839 D94 -0.00321 -0.00004 -0.00024 0.00049 0.00026 -0.00295 D95 1.92209 0.00005 0.00031 -0.00145 -0.00114 1.92095 D96 -0.16726 0.00005 0.00038 -0.00157 -0.00118 -0.16845 D97 -2.24141 -0.00030 -0.00062 -0.00592 -0.00653 -2.24794 D98 -1.91768 -0.00003 0.00029 0.00064 0.00092 -1.91676 D99 0.17256 0.00000 0.00001 0.00076 0.00077 0.17333 D100 2.24988 0.00010 0.00077 0.00233 0.00311 2.25298 Item Value Threshold Converged? Maximum Force 0.000503 0.000450 NO RMS Force 0.000089 0.000300 YES Maximum Displacement 0.007879 0.001800 NO RMS Displacement 0.001681 0.001200 NO Predicted change in Energy=-1.056686D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.991046 0.666739 -0.702406 2 6 0 -1.990122 -0.672694 -0.699243 3 6 0 -0.775604 -1.295842 -0.044109 4 6 0 -0.696197 -0.775650 1.417950 5 6 0 -0.696604 0.779024 1.414959 6 6 0 -0.778525 1.295164 -0.048829 7 1 0 -2.793654 1.271074 -1.117149 8 1 0 -2.790891 -1.280053 -1.113043 9 1 0 -0.796290 -2.389535 -0.066876 10 1 0 -1.547446 -1.166813 1.983607 11 1 0 -1.546816 1.172313 1.981043 12 1 0 -0.802467 2.388618 -0.073900 13 1 0 0.210197 1.177593 1.880765 14 1 0 0.209820 -1.172238 1.887173 15 6 0 2.326554 0.001773 0.304507 16 6 0 0.457762 0.776558 -0.827877 17 6 0 0.458843 -0.776920 -0.826302 18 1 0 2.240764 0.001137 1.403926 19 1 0 0.444737 1.182989 -1.844568 20 1 0 0.443435 -1.185533 -1.841844 21 1 0 3.387616 0.003259 0.024149 22 8 0 1.706992 -1.145238 -0.239664 23 8 0 1.703719 1.147807 -0.238280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339437 0.000000 3 C 2.400495 1.514123 0.000000 4 C 2.872809 2.483415 1.553873 0.000000 5 C 2.484234 2.872372 2.537753 1.554677 0.000000 6 C 1.514030 2.400723 2.591012 2.538993 1.554280 7 H 1.086928 2.144421 3.437004 3.874937 3.324350 8 H 2.144382 1.086897 2.281283 3.323867 3.875129 9 H 3.342477 2.184644 1.094125 2.195302 3.499362 10 H 3.282279 2.763657 2.173481 1.094350 2.198539 11 H 2.766558 3.283977 3.284479 2.198906 1.094527 12 H 2.184629 3.342635 3.684678 3.499929 2.195154 13 H 3.432086 3.862823 3.285548 2.202477 1.094587 14 H 3.864139 3.432032 2.171679 1.094678 2.202729 15 C 4.483048 4.482869 3.380639 3.313783 3.313111 16 C 2.454478 2.847633 2.535809 2.963901 2.522475 17 C 2.846307 2.454474 1.550795 2.524041 2.962984 18 H 4.773665 4.772606 3.588515 3.037982 3.038645 19 H 2.739359 3.268619 3.297800 3.972659 3.477120 20 H 3.264343 2.736922 2.174873 3.477502 3.970634 21 H 5.467915 5.468115 4.361734 4.384850 4.383722 22 O 4.144017 3.755418 2.494836 2.942719 3.495402 23 O 3.754747 4.143812 3.486570 3.493190 2.937814 6 7 8 9 10 6 C 0.000000 7 H 2.280928 0.000000 8 H 3.437137 2.551132 0.000000 9 H 3.684786 4.300302 2.510747 0.000000 10 H 3.283803 4.136546 3.338895 2.502752 0.000000 11 H 2.173878 3.341131 4.139467 4.176605 2.339127 12 H 1.094004 2.510398 4.300325 4.778162 4.174855 13 H 2.171342 4.244920 4.899942 4.186970 2.931914 14 H 3.288313 4.900672 4.244666 2.512445 1.759919 15 C 3.382191 5.463402 5.462670 3.950750 4.380964 16 C 1.550572 3.301504 3.855479 3.489400 3.962574 17 C 2.535562 3.854558 3.300930 2.180049 3.474594 18 H 3.591811 5.771822 5.770107 4.135489 4.006329 19 H 2.175691 3.320252 4.131706 4.178907 4.913785 20 H 3.295747 4.127814 3.316769 2.477307 4.312544 21 H 4.362462 6.412333 6.412024 4.820666 5.437222 22 O 3.488520 5.183084 4.583876 2.800813 3.941417 23 O 2.493820 4.584100 5.182783 4.334999 4.567748 11 12 13 14 15 11 H 0.000000 12 H 2.501249 0.000000 13 H 1.759880 2.512526 0.000000 14 H 2.931127 4.189300 2.349840 0.000000 15 C 4.379947 3.953605 2.888963 2.892005 0.000000 16 C 3.473469 2.180688 2.749338 3.351235 2.318397 17 C 3.962748 3.489648 3.348158 2.753405 2.318067 18 H 4.006305 4.140688 2.394709 2.394801 1.102761 19 H 4.312969 2.478775 3.732713 4.419069 3.091120 20 H 4.912739 4.177614 4.415493 3.736351 3.092354 21 H 5.435508 4.822484 3.862911 3.866658 1.097477 22 O 4.570542 4.337396 3.483125 2.601094 1.412661 23 O 3.935984 2.801357 2.592653 3.483087 1.412776 16 17 18 19 20 16 C 0.000000 17 C 1.553479 0.000000 18 H 2.959953 2.958806 0.000000 19 H 1.094996 2.208689 3.895536 0.000000 20 H 2.208650 1.094772 3.895330 2.368524 0.000000 21 H 3.147695 3.147961 1.794174 3.680272 3.682846 22 O 2.366404 1.427472 2.073759 3.096715 2.040877 23 O 1.427536 2.366445 2.073671 2.041184 3.099066 21 22 23 21 H 0.000000 22 O 2.052593 0.000000 23 O 2.052893 2.293048 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 2.019620 -0.668171 -0.672951 2 6 0 2.019644 0.671263 -0.670010 3 6 0 0.799228 1.295404 -0.026891 4 6 0 0.705139 0.775513 1.434404 5 6 0 0.704440 -0.779162 1.431664 6 6 0 0.800303 -1.295604 -0.031171 7 1 0 2.825806 -1.273159 -1.079725 8 1 0 2.824866 1.277970 -1.076051 9 1 0 0.820934 2.389078 -0.049627 10 1 0 1.551098 1.166149 2.008302 11 1 0 1.548785 -1.172977 2.006103 12 1 0 0.823692 -2.389079 -0.055833 13 1 0 -0.207166 -1.176992 1.888638 14 1 0 -0.205136 1.172838 1.894677 15 6 0 -2.307139 0.000108 0.291560 16 6 0 -0.427923 -0.776226 -0.822361 17 6 0 -0.427885 0.777252 -0.821043 18 1 0 -2.232111 0.000863 1.391766 19 1 0 -0.405247 -1.182835 -1.838811 20 1 0 -0.402242 1.185686 -1.836450 21 1 0 -3.365408 -0.000652 0.000833 22 8 0 -1.681445 1.146576 -0.246704 23 8 0 -1.679860 -1.146470 -0.244924 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0145718 1.1793759 1.0796181 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 676.7201163447 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= 7.22D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcw114\Desktop\2017comlab\exercise 2\exo_PS_opt_B3LYP_01_ex2_3001.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000242 0.000400 -0.000024 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=164757679. 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) = -500.584844043 A.U. after 8 cycles NFock= 8 Conv=0.73D-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 -0.000307985 0.000132619 0.000068724 2 6 -0.000053675 -0.000060989 -0.000198071 3 6 0.000024046 -0.000250917 0.000095995 4 6 0.000277778 0.000286132 -0.000115572 5 6 0.000085531 -0.000060820 0.000004912 6 6 0.000103280 -0.000085858 0.000307057 7 1 0.000049241 -0.000015647 -0.000060866 8 1 0.000012507 -0.000011451 0.000018268 9 1 -0.000157138 0.000025331 0.000117183 10 1 -0.000080191 -0.000062450 -0.000003162 11 1 -0.000020062 -0.000024630 -0.000052560 12 1 -0.000103768 0.000027454 0.000049962 13 1 0.000036155 0.000136579 0.000168097 14 1 0.000024488 -0.000098194 0.000142240 15 6 0.000089605 0.000017675 0.000022915 16 6 0.000043366 0.000238156 -0.000404554 17 6 -0.000078823 -0.000155849 -0.000220514 18 1 -0.000451923 0.000007633 -0.000151707 19 1 0.000105888 -0.000092853 0.000237708 20 1 0.000151347 0.000070721 0.000121509 21 1 -0.000012088 0.000002193 0.000023003 22 8 0.000085973 0.000005641 -0.000064728 23 8 0.000176450 -0.000030476 -0.000105838 ------------------------------------------------------------------- Cartesian Forces: Max 0.000451923 RMS 0.000142265 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000280344 RMS 0.000058124 Search for a local minimum. Step number 15 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 10 11 12 13 14 15 DE= -1.01D-05 DEPred=-1.06D-05 R= 9.52D-01 TightC=F SS= 1.41D+00 RLast= 2.86D-02 DXNew= 3.0218D+00 8.5934D-02 Trust test= 9.52D-01 RLast= 2.86D-02 DXMaxT set to 1.80D+00 ITU= 1 1 1 1 1 1 1 1 1 -1 1 1 1 1 0 Eigenvalues --- 0.00820 0.00911 0.01426 0.01814 0.02056 Eigenvalues --- 0.02127 0.02371 0.02733 0.02893 0.03198 Eigenvalues --- 0.03344 0.03890 0.04192 0.04458 0.04635 Eigenvalues --- 0.04877 0.05186 0.05338 0.05546 0.05721 Eigenvalues --- 0.05783 0.06055 0.06140 0.06611 0.06897 Eigenvalues --- 0.07213 0.07279 0.07709 0.08214 0.08534 Eigenvalues --- 0.08847 0.09769 0.10772 0.12473 0.13877 Eigenvalues --- 0.15803 0.15980 0.16030 0.18641 0.19392 Eigenvalues --- 0.21746 0.25278 0.26791 0.26887 0.29602 Eigenvalues --- 0.31150 0.31331 0.32428 0.32615 0.32705 Eigenvalues --- 0.33301 0.34146 0.34762 0.34824 0.35345 Eigenvalues --- 0.35352 0.36853 0.37497 0.39095 0.40602 Eigenvalues --- 0.42396 0.43306 0.49976 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.78994294D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.02417 0.06270 -0.07969 -0.00731 0.00013 Iteration 1 RMS(Cart)= 0.00101932 RMS(Int)= 0.00000232 Iteration 2 RMS(Cart)= 0.00000166 RMS(Int)= 0.00000183 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000183 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53117 0.00010 -0.00011 0.00064 0.00052 2.53169 R2 2.86110 0.00020 -0.00007 0.00019 0.00012 2.86123 R3 2.05400 -0.00002 0.00001 -0.00005 -0.00003 2.05397 R4 2.86128 0.00012 -0.00008 0.00004 -0.00004 2.86124 R5 2.05394 -0.00001 0.00000 -0.00003 -0.00003 2.05391 R6 2.93639 0.00007 -0.00004 0.00028 0.00024 2.93664 R7 2.06760 -0.00002 0.00005 0.00000 0.00005 2.06765 R8 2.93058 0.00021 0.00058 0.00030 0.00087 2.93145 R9 2.93791 -0.00002 0.00004 -0.00021 -0.00018 2.93773 R10 2.06802 0.00008 -0.00007 0.00017 0.00010 2.06812 R11 2.06864 0.00001 0.00005 0.00003 0.00008 2.06872 R12 2.93716 -0.00001 0.00011 -0.00006 0.00004 2.93721 R13 2.06836 -0.00002 0.00005 -0.00001 0.00004 2.06840 R14 2.06847 0.00004 0.00006 0.00018 0.00024 2.06871 R15 2.06737 0.00003 -0.00002 0.00006 0.00004 2.06741 R16 2.93016 0.00020 -0.00024 0.00124 0.00101 2.93116 R17 4.11146 0.00006 0.00029 0.00178 0.00208 4.11354 R18 4.52534 -0.00005 -0.00053 -0.00355 -0.00408 4.52126 R19 4.52552 -0.00007 -0.00006 -0.00448 -0.00454 4.52098 R20 2.08392 -0.00002 0.00007 0.00003 0.00011 2.08402 R21 2.07393 -0.00002 0.00001 -0.00010 -0.00009 2.07384 R22 2.66954 -0.00002 0.00000 0.00005 0.00005 2.66959 R23 2.66976 -0.00006 -0.00001 -0.00022 -0.00022 2.66954 R24 2.93565 0.00015 -0.00015 0.00010 -0.00005 2.93560 R25 2.06924 -0.00028 0.00028 -0.00033 -0.00004 2.06920 R26 2.69765 0.00001 0.00009 0.00028 0.00038 2.69803 R27 2.06882 -0.00014 0.00018 -0.00014 0.00004 2.06886 R28 2.69753 -0.00002 -0.00003 -0.00006 -0.00009 2.69745 A1 1.99708 -0.00003 0.00005 -0.00018 -0.00013 1.99695 A2 2.16206 0.00001 -0.00007 0.00000 -0.00007 2.16199 A3 2.12387 0.00002 0.00003 0.00019 0.00022 2.12409 A4 1.99669 -0.00001 -0.00004 -0.00001 -0.00006 1.99662 A5 2.16204 0.00003 -0.00011 -0.00013 -0.00025 2.16179 A6 2.12435 -0.00001 0.00018 0.00014 0.00032 2.12467 A7 1.88634 0.00001 0.00013 0.00021 0.00034 1.88668 A8 1.96842 -0.00004 0.00018 -0.00029 -0.00011 1.96831 A9 1.85725 -0.00001 0.00002 -0.00017 -0.00015 1.85709 A10 1.93391 -0.00002 0.00005 -0.00047 -0.00041 1.93349 A11 1.89851 -0.00003 -0.00010 -0.00015 -0.00026 1.89825 A12 1.91669 0.00008 -0.00028 0.00087 0.00059 1.91729 A13 1.91022 0.00006 -0.00017 0.00038 0.00021 1.91044 A14 1.90386 -0.00007 0.00036 -0.00064 -0.00028 1.90357 A15 1.90110 0.00000 -0.00046 0.00009 -0.00038 1.90072 A16 1.93717 -0.00003 -0.00017 -0.00064 -0.00081 1.93635 A17 1.94263 0.00003 0.00043 0.00121 0.00164 1.94427 A18 1.86789 -0.00001 0.00002 -0.00044 -0.00042 1.86748 A19 1.91124 -0.00002 0.00009 -0.00025 -0.00016 1.91108 A20 1.93749 -0.00002 -0.00018 -0.00059 -0.00076 1.93673 A21 1.94238 0.00005 0.00047 0.00140 0.00187 1.94425 A22 1.90373 -0.00001 0.00009 -0.00070 -0.00061 1.90313 A23 1.90025 0.00000 -0.00023 0.00051 0.00027 1.90052 A24 1.86773 -0.00001 -0.00026 -0.00038 -0.00064 1.86709 A25 1.88696 0.00003 0.00010 0.00007 0.00016 1.88712 A26 1.96865 -0.00005 0.00022 -0.00025 -0.00002 1.96863 A27 1.85753 -0.00001 -0.00002 -0.00029 -0.00031 1.85722 A28 1.64344 0.00003 -0.00008 -0.00006 -0.00015 1.64329 A29 1.93333 -0.00003 0.00019 0.00001 0.00020 1.93353 A30 1.89661 0.00005 0.00000 0.00056 0.00056 1.89718 A31 2.38993 -0.00005 0.00000 0.00011 0.00011 2.39004 A32 1.91796 0.00002 -0.00050 -0.00008 -0.00058 1.91737 A33 1.61573 0.00006 -0.00041 0.00002 -0.00038 1.61535 A34 2.02511 -0.00013 -0.00035 -0.00318 -0.00352 2.02159 A35 2.02406 -0.00010 -0.00025 -0.00245 -0.00270 2.02135 A36 1.90699 0.00005 -0.00003 -0.00005 -0.00008 1.90691 A37 1.92779 -0.00005 0.00016 0.00050 0.00066 1.92844 A38 1.92752 -0.00005 -0.00002 0.00006 0.00004 1.92756 A39 1.90363 -0.00002 -0.00007 -0.00029 -0.00035 1.90327 A40 1.90391 -0.00002 0.00006 -0.00012 -0.00006 1.90385 A41 1.89368 0.00009 -0.00009 -0.00012 -0.00022 1.89346 A42 1.91188 -0.00005 -0.00002 -0.00025 -0.00027 1.91161 A43 1.98384 -0.00001 0.00006 0.00037 0.00043 1.98428 A44 1.95209 0.00003 -0.00012 0.00026 0.00014 1.95222 A45 1.83282 0.00000 -0.00006 -0.00007 -0.00013 1.83269 A46 1.87270 -0.00005 -0.00009 -0.00101 -0.00110 1.87160 A47 1.91195 -0.00001 -0.00003 0.00011 0.00008 1.91203 A48 1.90899 0.00007 0.00002 0.00073 0.00076 1.90974 A49 1.98492 0.00000 0.00010 0.00007 0.00016 1.98509 A50 1.95227 0.00000 -0.00022 -0.00027 -0.00049 1.95178 A51 1.83283 -0.00003 0.00005 -0.00011 -0.00006 1.83277 A52 1.87258 -0.00004 0.00007 -0.00059 -0.00052 1.87206 A53 1.02561 0.00005 0.00053 0.00224 0.00277 1.02838 A54 1.83817 0.00016 0.00015 0.00326 0.00341 1.84158 A55 1.84153 0.00014 -0.00009 0.00185 0.00175 1.84328 A56 1.90953 -0.00002 -0.00003 -0.00036 -0.00039 1.90914 A57 1.90975 -0.00004 0.00000 -0.00054 -0.00055 1.90920 D1 -0.00128 0.00001 -0.00034 0.00048 0.00014 -0.00114 D2 3.12458 -0.00005 0.00073 -0.00015 0.00058 3.12515 D3 -3.12346 0.00001 -0.00058 -0.00046 -0.00104 -3.12450 D4 0.00240 -0.00005 0.00050 -0.00110 -0.00061 0.00179 D5 -1.00639 -0.00001 0.00038 -0.00055 -0.00018 -1.00657 D6 3.13290 0.00004 -0.00008 -0.00045 -0.00053 3.13237 D7 1.02845 0.00006 0.00042 -0.00001 0.00040 1.02885 D8 1.48258 -0.00003 0.00038 -0.00043 -0.00005 1.48253 D9 2.11626 0.00000 0.00061 0.00037 0.00097 2.11723 D10 -0.02764 0.00005 0.00015 0.00047 0.00062 -0.02702 D11 -2.13208 0.00006 0.00065 0.00091 0.00155 -2.13053 D12 -1.67796 -0.00002 0.00061 0.00049 0.00110 -1.67686 D13 1.00962 -0.00008 0.00031 -0.00080 -0.00049 1.00913 D14 -3.12954 -0.00012 0.00059 -0.00143 -0.00085 -3.13039 D15 -1.02698 -0.00005 0.00036 -0.00064 -0.00028 -1.02726 D16 -2.11662 -0.00002 -0.00073 -0.00017 -0.00091 -2.11753 D17 0.02741 -0.00006 -0.00045 -0.00081 -0.00126 0.02614 D18 2.12997 0.00001 -0.00068 -0.00001 -0.00070 2.12927 D19 -0.95751 0.00003 -0.00002 0.00059 0.00057 -0.95695 D20 1.16499 0.00000 -0.00012 -0.00035 -0.00047 1.16452 D21 -3.08501 -0.00005 -0.00015 -0.00119 -0.00134 -3.08635 D22 -3.12244 0.00008 -0.00037 0.00111 0.00074 -3.12169 D23 -0.99993 0.00005 -0.00046 0.00017 -0.00030 -1.00023 D24 1.03325 0.00001 -0.00050 -0.00067 -0.00116 1.03209 D25 1.05215 0.00001 0.00001 0.00042 0.00043 1.05258 D26 -3.10853 -0.00002 -0.00009 -0.00052 -0.00061 -3.10914 D27 -1.07535 -0.00006 -0.00012 -0.00136 -0.00147 -1.07682 D28 0.97526 0.00004 -0.00011 -0.00001 -0.00012 0.97513 D29 -1.17031 0.00000 0.00016 -0.00022 -0.00006 -1.17037 D30 3.01991 0.00000 -0.00001 -0.00003 -0.00005 3.01987 D31 -1.05318 0.00004 -0.00022 -0.00009 -0.00031 -1.05350 D32 3.08443 0.00000 0.00006 -0.00030 -0.00025 3.08418 D33 0.99147 0.00000 -0.00012 -0.00012 -0.00023 0.99124 D34 3.11084 0.00003 -0.00005 0.00004 -0.00001 3.11084 D35 0.96527 -0.00001 0.00023 -0.00017 0.00006 0.96533 D36 -1.12768 -0.00001 0.00006 0.00001 0.00007 -1.12761 D37 0.00154 -0.00003 -0.00003 -0.00057 -0.00061 0.00093 D38 2.10457 -0.00006 0.00003 -0.00198 -0.00195 2.10261 D39 -2.10026 -0.00005 -0.00010 -0.00193 -0.00203 -2.10230 D40 -2.10078 0.00003 -0.00025 0.00038 0.00012 -2.10066 D41 0.00225 0.00000 -0.00019 -0.00103 -0.00122 0.00103 D42 2.08061 0.00000 -0.00032 -0.00098 -0.00131 2.07930 D43 2.10389 0.00004 -0.00045 0.00056 0.00011 2.10400 D44 -2.07626 0.00000 -0.00039 -0.00085 -0.00124 -2.07750 D45 0.00209 0.00001 -0.00052 -0.00080 -0.00132 0.00077 D46 1.42384 0.00004 0.00082 0.00174 0.00256 1.42640 D47 -0.68388 -0.00006 0.00107 0.00044 0.00151 -0.68237 D48 -2.80330 -0.00004 0.00101 0.00079 0.00180 -2.80150 D49 0.95449 0.00001 -0.00012 0.00056 0.00044 0.95493 D50 3.11975 -0.00005 0.00034 0.00031 0.00065 3.12041 D51 -1.05485 -0.00001 -0.00016 0.00057 0.00042 -1.05443 D52 -1.09636 -0.00004 -0.00011 0.00048 0.00037 -1.09599 D53 -1.16897 0.00005 -0.00002 0.00188 0.00186 -1.16711 D54 0.99629 -0.00001 0.00045 0.00163 0.00207 0.99836 D55 3.10488 0.00002 -0.00005 0.00189 0.00184 3.10672 D56 3.06337 0.00000 -0.00001 0.00180 0.00179 3.06515 D57 3.08178 0.00007 0.00037 0.00244 0.00281 3.08459 D58 -1.03615 0.00000 0.00084 0.00219 0.00302 -1.03312 D59 1.07244 0.00004 0.00034 0.00245 0.00279 1.07523 D60 1.03093 0.00001 0.00038 0.00236 0.00274 1.03367 D61 0.68107 0.00003 -0.00021 0.00035 0.00014 0.68121 D62 -1.42720 0.00002 -0.00047 -0.00055 -0.00102 -1.42821 D63 2.80063 0.00003 -0.00031 0.00022 -0.00009 2.80054 D64 -0.97309 -0.00005 -0.00014 -0.00062 -0.00076 -0.97385 D65 -3.01701 -0.00002 -0.00009 -0.00060 -0.00068 -3.01770 D66 1.05529 0.00000 -0.00003 -0.00041 -0.00045 1.05484 D67 -0.98864 0.00004 0.00001 -0.00039 -0.00037 -0.98901 D68 -3.10986 0.00001 -0.00011 -0.00010 -0.00021 -3.11007 D69 1.12940 0.00004 -0.00006 -0.00007 -0.00013 1.12927 D70 -0.73967 -0.00004 0.00058 -0.00014 0.00044 -0.73924 D71 0.98995 0.00004 0.00048 0.00059 0.00107 0.99102 D72 0.74059 0.00007 -0.00090 -0.00003 -0.00093 0.73967 D73 -0.98314 -0.00005 -0.00123 -0.00326 -0.00449 -0.98763 D74 2.60572 -0.00005 -0.00010 -0.00075 -0.00086 2.60487 D75 -2.60958 0.00005 0.00047 0.00243 0.00291 -2.60668 D76 -1.58339 -0.00007 -0.00011 -0.00082 -0.00094 -1.58433 D77 -0.51551 0.00003 0.00046 0.00236 0.00283 -0.51268 D78 0.51146 -0.00002 -0.00014 -0.00062 -0.00076 0.51071 D79 1.57935 0.00008 0.00043 0.00257 0.00300 1.58235 D80 1.82909 -0.00008 -0.00038 -0.00319 -0.00357 1.82551 D81 -2.35800 -0.00006 -0.00037 -0.00312 -0.00349 -2.36149 D82 -0.28599 -0.00004 -0.00039 -0.00350 -0.00389 -0.28989 D83 -1.83128 0.00008 0.00028 0.00338 0.00365 -1.82763 D84 2.35579 0.00006 0.00029 0.00347 0.00376 2.35955 D85 0.28396 0.00004 0.00039 0.00395 0.00435 0.28831 D86 -0.00162 0.00002 0.00009 0.00051 0.00061 -0.00101 D87 2.11808 0.00010 -0.00004 0.00134 0.00129 2.11938 D88 -2.13966 0.00004 -0.00004 0.00044 0.00040 -2.13926 D89 -2.12261 -0.00005 -0.00008 -0.00033 -0.00041 -2.12302 D90 -0.00291 0.00003 -0.00022 0.00049 0.00027 -0.00263 D91 2.02253 -0.00003 -0.00021 -0.00040 -0.00061 2.02192 D92 2.13509 -0.00001 0.00012 0.00078 0.00090 2.13599 D93 -2.02839 0.00007 -0.00001 0.00160 0.00159 -2.02681 D94 -0.00295 0.00001 -0.00001 0.00070 0.00070 -0.00225 D95 1.92095 -0.00008 -0.00026 -0.00294 -0.00320 1.91775 D96 -0.16845 -0.00002 -0.00024 -0.00279 -0.00303 -0.17148 D97 -2.24794 -0.00003 -0.00002 -0.00257 -0.00259 -2.25053 D98 -1.91676 0.00003 0.00019 0.00152 0.00172 -1.91505 D99 0.17333 0.00001 0.00025 0.00162 0.00187 0.17520 D100 2.25298 -0.00003 0.00006 0.00097 0.00102 2.25401 Item Value Threshold Converged? Maximum Force 0.000280 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.007083 0.001800 NO RMS Displacement 0.001020 0.001200 YES Predicted change in Energy=-3.850869D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.991115 0.666944 -0.701730 2 6 0 -1.990253 -0.672766 -0.698819 3 6 0 -0.775631 -1.296001 -0.044010 4 6 0 -0.695118 -0.775729 1.418096 5 6 0 -0.695862 0.778849 1.415415 6 6 0 -0.778232 1.295036 -0.048356 7 1 0 -2.793365 1.271320 -1.117066 8 1 0 -2.791065 -1.279776 -1.113001 9 1 0 -0.796827 -2.389721 -0.066257 10 1 0 -1.546529 -1.166378 1.983966 11 1 0 -1.547059 1.171068 1.980804 12 1 0 -0.801771 2.388515 -0.073629 13 1 0 0.209734 1.179474 1.882100 14 1 0 0.210498 -1.173897 1.886855 15 6 0 2.325609 0.001944 0.304587 16 6 0 0.457822 0.776461 -0.828852 17 6 0 0.458870 -0.776988 -0.826973 18 1 0 2.237016 0.002324 1.403840 19 1 0 0.444848 1.182823 -1.845547 20 1 0 0.443769 -1.185311 -1.842661 21 1 0 3.387356 0.002794 0.027026 22 8 0 1.707328 -1.145122 -0.240989 23 8 0 1.704755 1.147669 -0.240811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339714 0.000000 3 C 2.400656 1.514101 0.000000 4 C 2.873078 2.483809 1.554001 0.000000 5 C 2.484453 2.872738 2.537969 1.554581 0.000000 6 C 1.514095 2.400905 2.591042 2.538790 1.554303 7 H 1.086912 2.144619 3.437126 3.875577 3.324982 8 H 2.144478 1.086880 2.281443 3.324683 3.875656 9 H 3.342656 2.184567 1.094152 2.195135 3.499340 10 H 3.282025 2.763671 2.173424 1.094402 2.197906 11 H 2.765378 3.282762 3.283504 2.198286 1.094549 12 H 2.184687 3.342872 3.684728 3.499866 2.195335 13 H 3.432579 3.864179 3.287677 2.203832 1.094714 14 H 3.864786 3.432222 2.171543 1.094720 2.203852 15 C 4.482076 4.482044 3.379921 3.312018 3.311617 16 C 2.454679 2.847849 2.536234 2.964345 2.523436 17 C 2.846586 2.454687 1.551257 2.524287 2.963502 18 H 4.769931 4.769353 3.585800 3.033641 3.033957 19 H 2.740139 3.269237 3.298434 3.973262 3.478259 20 H 3.265154 2.737798 2.175852 3.478125 3.971365 21 H 5.468102 5.468264 4.361465 4.382667 4.382072 22 O 4.144194 3.755640 2.495325 2.942917 3.495806 23 O 3.755396 4.144495 3.487487 3.494398 2.939740 6 7 8 9 10 6 C 0.000000 7 H 2.281110 0.000000 8 H 3.437242 2.551101 0.000000 9 H 3.684847 4.300417 2.510904 0.000000 10 H 3.283165 4.136830 3.339601 2.502406 0.000000 11 H 2.173466 3.340677 4.138335 4.175227 2.337448 12 H 1.094024 2.510643 4.300459 4.778244 4.174401 13 H 2.171656 4.245236 4.901361 4.189082 2.932210 14 H 3.289112 4.901614 4.244965 2.511488 1.759724 15 C 3.380899 5.462261 5.461933 3.950593 4.379353 16 C 1.551104 3.301238 3.855402 3.490044 3.962826 17 C 2.535735 3.854445 3.301013 2.180910 3.474856 18 H 3.587715 5.768019 5.767137 4.133674 4.002202 19 H 2.176789 3.320322 4.131846 4.179796 4.914213 20 H 3.296200 4.128021 3.317451 2.478970 4.313318 21 H 4.362075 6.412442 6.412296 4.820810 5.435052 22 O 3.488479 5.182947 4.584112 2.801847 3.941885 23 O 2.494790 4.584342 5.183204 4.336070 4.568948 11 12 13 14 15 11 H 0.000000 12 H 2.501665 0.000000 13 H 1.759583 2.511931 0.000000 14 H 2.932012 4.190343 2.353377 0.000000 15 C 4.378825 3.952123 2.889992 2.891344 0.000000 16 C 3.474109 2.180747 2.751950 3.352631 2.318014 17 C 3.962611 3.489578 3.350954 2.753923 2.317731 18 H 4.002259 4.136551 2.392549 2.392400 1.102817 19 H 4.313791 2.479404 3.735055 4.420393 3.091086 20 H 4.912718 4.177688 4.418237 3.736821 3.092178 21 H 5.434203 4.821886 3.863051 3.864712 1.097428 22 O 4.570791 4.337071 3.486265 2.601739 1.412687 23 O 3.938327 2.801843 2.596700 3.485605 1.412659 16 17 18 19 20 16 C 0.000000 17 C 1.553451 0.000000 18 H 2.957995 2.957306 0.000000 19 H 1.094973 2.208743 3.894093 0.000000 20 H 2.208292 1.094795 3.894352 2.368135 0.000000 21 H 3.148533 3.148557 1.794129 3.682031 3.684023 22 O 2.366291 1.427427 2.074286 3.096415 2.040478 23 O 1.427735 2.366458 2.073643 2.040534 3.098193 21 22 23 21 H 0.000000 22 O 2.052325 0.000000 23 O 2.052711 2.292792 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 2.019435 -0.668973 -0.672694 2 6 0 2.019690 0.670739 -0.670643 3 6 0 0.799578 1.295425 -0.027528 4 6 0 0.705060 0.776164 1.434099 5 6 0 0.704502 -0.778416 1.432415 6 6 0 0.800007 -1.295616 -0.030200 7 1 0 2.824987 -1.274296 -1.080184 8 1 0 2.824828 1.276803 -1.077765 9 1 0 0.821912 2.389112 -0.050273 10 1 0 1.551518 1.166455 2.007594 11 1 0 1.550083 -1.170991 2.005925 12 1 0 0.822847 -2.389130 -0.054558 13 1 0 -0.205725 -1.177973 1.890932 14 1 0 -0.204525 1.175402 1.894183 15 6 0 -2.305869 0.000334 0.293109 16 6 0 -0.428310 -0.776496 -0.822460 17 6 0 -0.428049 0.776955 -0.821580 18 1 0 -2.227478 0.000587 1.393136 19 1 0 -0.406252 -1.183524 -1.838732 20 1 0 -0.403178 1.184609 -1.837343 21 1 0 -3.364996 0.000205 0.005710 22 8 0 -1.681575 1.146524 -0.247438 23 8 0 -1.680961 -1.146268 -0.245777 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0140180 1.1792530 1.0796854 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 676.6821502788 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= 7.23D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcw114\Desktop\2017comlab\exercise 2\exo_PS_opt_B3LYP_01_ex2_3001.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000221 -0.000106 0.000070 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=164757679. 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) = -500.584849617 A.U. after 7 cycles NFock= 7 Conv=0.88D-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 -0.000220150 -0.000175367 0.000062567 2 6 -0.000048121 0.000281303 -0.000169740 3 6 0.000121652 -0.000162290 0.000026645 4 6 0.000202055 0.000159454 -0.000104930 5 6 0.000051361 0.000058708 -0.000032566 6 6 0.000263469 -0.000038856 0.000065146 7 1 0.000037911 -0.000001971 -0.000034954 8 1 0.000016528 -0.000037924 0.000023923 9 1 -0.000102879 0.000051254 0.000073760 10 1 -0.000051525 -0.000086186 -0.000021038 11 1 -0.000009607 -0.000004848 -0.000052183 12 1 -0.000135015 0.000016943 0.000087098 13 1 0.000051804 -0.000036017 0.000107224 14 1 0.000052407 0.000041690 0.000138115 15 6 0.000183614 0.000012837 0.000049471 16 6 0.000024078 0.000294312 -0.000205914 17 6 -0.000144868 -0.000246115 -0.000229184 18 1 -0.000469996 -0.000052112 -0.000183540 19 1 -0.000034884 -0.000082019 0.000266563 20 1 0.000061700 0.000017325 0.000170265 21 1 -0.000001794 0.000015447 0.000027386 22 8 0.000102733 0.000014417 0.000031778 23 8 0.000049527 -0.000039985 -0.000095890 ------------------------------------------------------------------- Cartesian Forces: Max 0.000469996 RMS 0.000131454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000212680 RMS 0.000046831 Search for a local minimum. Step number 16 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 10 11 12 13 14 15 16 DE= -5.57D-06 DEPred=-3.85D-06 R= 1.45D+00 TightC=F SS= 1.41D+00 RLast= 1.93D-02 DXNew= 3.0218D+00 5.7912D-02 Trust test= 1.45D+00 RLast= 1.93D-02 DXMaxT set to 1.80D+00 ITU= 1 1 1 1 1 1 1 1 1 1 -1 1 1 1 1 0 Eigenvalues --- 0.00439 0.00901 0.01311 0.01810 0.02087 Eigenvalues --- 0.02111 0.02333 0.02740 0.03083 0.03251 Eigenvalues --- 0.03506 0.03903 0.04171 0.04410 0.04587 Eigenvalues --- 0.05065 0.05206 0.05368 0.05525 0.05590 Eigenvalues --- 0.05778 0.05963 0.06169 0.06436 0.06888 Eigenvalues --- 0.07177 0.07383 0.07718 0.08209 0.08699 Eigenvalues --- 0.08759 0.09690 0.10730 0.12551 0.13922 Eigenvalues --- 0.15866 0.15985 0.16276 0.18770 0.19603 Eigenvalues --- 0.21843 0.25285 0.26679 0.26963 0.29591 Eigenvalues --- 0.30282 0.31350 0.32451 0.32554 0.32694 Eigenvalues --- 0.33614 0.34214 0.34769 0.34873 0.35339 Eigenvalues --- 0.35358 0.37147 0.37757 0.39346 0.41805 Eigenvalues --- 0.42063 0.43046 0.50468 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-1.58020849D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.33642 -1.19646 -0.23454 0.07553 0.01905 Iteration 1 RMS(Cart)= 0.00253738 RMS(Int)= 0.00001310 Iteration 2 RMS(Cart)= 0.00001018 RMS(Int)= 0.00000949 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000949 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53169 -0.00014 0.00101 -0.00116 -0.00015 2.53154 R2 2.86123 0.00016 0.00021 0.00030 0.00051 2.86174 R3 2.05397 -0.00002 -0.00005 -0.00002 -0.00007 2.05389 R4 2.86124 0.00013 0.00001 0.00031 0.00031 2.86155 R5 2.05391 0.00000 -0.00005 0.00001 -0.00004 2.05386 R6 2.93664 0.00000 0.00034 0.00013 0.00047 2.93710 R7 2.06765 -0.00005 0.00006 -0.00013 -0.00008 2.06757 R8 2.93145 0.00000 0.00050 -0.00038 0.00012 2.93157 R9 2.93773 -0.00003 -0.00029 -0.00019 -0.00050 2.93723 R10 2.06812 0.00006 0.00014 0.00008 0.00022 2.06834 R11 2.06872 -0.00001 0.00010 0.00002 0.00011 2.06883 R12 2.93721 -0.00007 -0.00005 -0.00010 -0.00015 2.93705 R13 2.06840 -0.00002 0.00000 0.00004 0.00004 2.06844 R14 2.06871 -0.00002 0.00034 0.00000 0.00033 2.06904 R15 2.06741 0.00002 0.00008 0.00002 0.00010 2.06750 R16 2.93116 0.00006 0.00158 -0.00121 0.00037 2.93153 R17 4.11354 -0.00007 0.00133 -0.00214 -0.00082 4.11272 R18 4.52126 -0.00008 -0.00604 -0.00765 -0.01368 4.50758 R19 4.52098 -0.00012 -0.00708 -0.00855 -0.01562 4.50536 R20 2.08402 -0.00006 0.00013 -0.00019 -0.00004 2.08398 R21 2.07384 -0.00001 -0.00015 -0.00002 -0.00017 2.07367 R22 2.66959 -0.00001 0.00014 -0.00024 -0.00010 2.66949 R23 2.66954 0.00000 -0.00023 -0.00012 -0.00035 2.66919 R24 2.93560 0.00017 -0.00008 0.00038 0.00029 2.93589 R25 2.06920 -0.00021 -0.00032 -0.00027 -0.00059 2.06861 R26 2.69803 -0.00003 0.00055 0.00014 0.00069 2.69871 R27 2.06886 -0.00017 -0.00010 -0.00018 -0.00028 2.06858 R28 2.69745 0.00005 -0.00003 0.00033 0.00031 2.69776 A1 1.99695 0.00000 -0.00025 -0.00007 -0.00032 1.99663 A2 2.16199 0.00001 -0.00005 0.00010 0.00005 2.16204 A3 2.12409 -0.00001 0.00032 -0.00002 0.00030 2.12440 A4 1.99662 0.00002 -0.00011 0.00012 0.00001 1.99664 A5 2.16179 0.00004 -0.00031 0.00013 -0.00017 2.16162 A6 2.12467 -0.00006 0.00041 -0.00026 0.00016 2.12483 A7 1.88668 -0.00001 0.00046 -0.00033 0.00013 1.88681 A8 1.96831 0.00000 -0.00026 -0.00008 -0.00035 1.96796 A9 1.85709 -0.00001 -0.00020 0.00018 -0.00002 1.85708 A10 1.93349 -0.00002 -0.00058 -0.00038 -0.00095 1.93254 A11 1.89825 0.00001 -0.00029 0.00035 0.00005 1.89831 A12 1.91729 0.00003 0.00088 0.00029 0.00117 1.91845 A13 1.91044 0.00003 0.00044 -0.00010 0.00035 1.91078 A14 1.90357 -0.00005 -0.00074 -0.00052 -0.00126 1.90231 A15 1.90072 0.00001 -0.00023 0.00040 0.00016 1.90088 A16 1.93635 0.00000 -0.00109 -0.00001 -0.00110 1.93525 A17 1.94427 0.00001 0.00210 0.00065 0.00274 1.94701 A18 1.86748 -0.00001 -0.00054 -0.00044 -0.00096 1.86651 A19 1.91108 0.00000 -0.00031 -0.00012 -0.00042 1.91065 A20 1.93673 -0.00001 -0.00095 -0.00036 -0.00132 1.93541 A21 1.94425 0.00001 0.00243 0.00057 0.00299 1.94724 A22 1.90313 -0.00002 -0.00099 -0.00051 -0.00150 1.90162 A23 1.90052 0.00002 0.00050 0.00083 0.00132 1.90184 A24 1.86709 0.00001 -0.00072 -0.00041 -0.00112 1.86597 A25 1.88712 0.00001 0.00031 -0.00069 -0.00038 1.88675 A26 1.96863 -0.00003 -0.00009 -0.00035 -0.00044 1.96819 A27 1.85722 -0.00001 -0.00054 0.00012 -0.00042 1.85680 A28 1.64329 0.00001 -0.00023 -0.00018 -0.00041 1.64288 A29 1.93353 -0.00004 0.00029 -0.00006 0.00024 1.93377 A30 1.89718 0.00003 0.00068 0.00084 0.00151 1.89869 A31 2.39004 -0.00002 0.00037 0.00119 0.00155 2.39160 A32 1.91737 0.00004 -0.00064 0.00019 -0.00046 1.91692 A33 1.61535 0.00006 -0.00082 -0.00001 -0.00083 1.61452 A34 2.02159 -0.00007 -0.00481 -0.00294 -0.00774 2.01385 A35 2.02135 -0.00007 -0.00371 -0.00230 -0.00601 2.01534 A36 1.90691 0.00005 -0.00007 0.00009 0.00002 1.90693 A37 1.92844 -0.00007 0.00082 -0.00037 0.00046 1.92890 A38 1.92756 -0.00005 0.00000 0.00011 0.00013 1.92770 A39 1.90327 0.00001 -0.00051 0.00032 -0.00019 1.90308 A40 1.90385 0.00000 -0.00013 0.00015 0.00002 1.90386 A41 1.89346 0.00007 -0.00013 -0.00029 -0.00044 1.89302 A42 1.91161 -0.00004 -0.00027 0.00030 0.00003 1.91164 A43 1.98428 0.00001 0.00022 0.00059 0.00081 1.98509 A44 1.95222 0.00002 0.00112 0.00011 0.00123 1.95345 A45 1.83269 -0.00001 -0.00003 -0.00030 -0.00033 1.83236 A46 1.87160 -0.00001 -0.00115 -0.00004 -0.00119 1.87041 A47 1.91203 -0.00002 0.00011 -0.00052 -0.00042 1.91161 A48 1.90974 0.00001 0.00071 0.00040 0.00111 1.91086 A49 1.98509 0.00001 -0.00007 0.00030 0.00024 1.98532 A50 1.95178 0.00004 -0.00007 0.00020 0.00013 1.95191 A51 1.83277 -0.00003 -0.00010 -0.00018 -0.00028 1.83249 A52 1.87206 -0.00001 -0.00062 -0.00022 -0.00084 1.87122 A53 1.02838 0.00003 0.00382 0.00257 0.00640 1.03478 A54 1.84158 0.00013 0.00457 0.00444 0.00901 1.85059 A55 1.84328 0.00013 0.00239 0.00366 0.00601 1.84929 A56 1.90914 -0.00002 -0.00058 -0.00038 -0.00098 1.90816 A57 1.90920 -0.00001 -0.00089 -0.00038 -0.00128 1.90792 D1 -0.00114 0.00002 0.00032 0.00047 0.00079 -0.00035 D2 3.12515 -0.00004 0.00057 0.00022 0.00079 3.12595 D3 -3.12450 0.00001 -0.00146 -0.00011 -0.00157 -3.12607 D4 0.00179 -0.00004 -0.00121 -0.00035 -0.00156 0.00023 D5 -1.00657 -0.00001 -0.00038 -0.00100 -0.00138 -1.00795 D6 3.13237 0.00005 -0.00092 -0.00021 -0.00113 3.13124 D7 1.02885 0.00002 0.00029 -0.00031 -0.00003 1.02883 D8 1.48253 -0.00002 0.00009 -0.00009 0.00000 1.48253 D9 2.11723 -0.00001 0.00136 -0.00044 0.00092 2.11815 D10 -0.02702 0.00005 0.00082 0.00035 0.00117 -0.02585 D11 -2.13053 0.00003 0.00202 0.00025 0.00227 -2.12826 D12 -1.67686 -0.00002 0.00182 0.00047 0.00230 -1.67456 D13 1.00913 -0.00006 -0.00088 -0.00001 -0.00089 1.00824 D14 -3.13039 -0.00009 -0.00146 -0.00077 -0.00223 -3.13262 D15 -1.02726 -0.00005 -0.00066 -0.00035 -0.00101 -1.02827 D16 -2.11753 -0.00001 -0.00112 0.00023 -0.00089 -2.11842 D17 0.02614 -0.00004 -0.00170 -0.00054 -0.00224 0.02390 D18 2.12927 -0.00001 -0.00091 -0.00011 -0.00101 2.12826 D19 -0.95695 0.00003 0.00079 0.00021 0.00101 -0.95594 D20 1.16452 0.00002 -0.00074 -0.00019 -0.00093 1.16359 D21 -3.08635 -0.00001 -0.00192 -0.00078 -0.00269 -3.08904 D22 -3.12169 0.00006 0.00119 0.00078 0.00197 -3.11972 D23 -1.00023 0.00004 -0.00035 0.00038 0.00004 -1.00019 D24 1.03209 0.00001 -0.00153 -0.00020 -0.00172 1.03036 D25 1.05258 0.00002 0.00065 0.00043 0.00109 1.05367 D26 -3.10914 0.00001 -0.00088 0.00004 -0.00085 -3.10998 D27 -1.07682 -0.00002 -0.00207 -0.00055 -0.00261 -1.07943 D28 0.97513 0.00001 0.00000 -0.00037 -0.00037 0.97476 D29 -1.17037 -0.00003 -0.00044 -0.00054 -0.00099 -1.17136 D30 3.01987 -0.00004 -0.00010 -0.00075 -0.00086 3.01901 D31 -1.05350 0.00002 -0.00030 -0.00025 -0.00054 -1.05404 D32 3.08418 -0.00002 -0.00073 -0.00043 -0.00116 3.08302 D33 0.99124 -0.00002 -0.00040 -0.00063 -0.00103 0.99021 D34 3.11084 0.00002 0.00006 -0.00019 -0.00012 3.11071 D35 0.96533 -0.00002 -0.00038 -0.00036 -0.00074 0.96459 D36 -1.12761 -0.00002 -0.00004 -0.00057 -0.00061 -1.12823 D37 0.00093 -0.00001 -0.00079 -0.00061 -0.00141 -0.00048 D38 2.10261 -0.00004 -0.00283 -0.00156 -0.00439 2.09823 D39 -2.10230 -0.00004 -0.00277 -0.00194 -0.00471 -2.10701 D40 -2.10066 0.00004 0.00054 0.00010 0.00064 -2.10002 D41 0.00103 0.00000 -0.00150 -0.00084 -0.00234 -0.00132 D42 2.07930 0.00001 -0.00144 -0.00122 -0.00266 2.07664 D43 2.10400 0.00004 0.00055 0.00023 0.00078 2.10478 D44 -2.07750 0.00000 -0.00149 -0.00071 -0.00219 -2.07970 D45 0.00077 0.00001 -0.00142 -0.00109 -0.00252 -0.00174 D46 1.42640 -0.00001 0.00332 0.00089 0.00420 1.43060 D47 -0.68237 -0.00006 0.00160 0.00034 0.00192 -0.68045 D48 -2.80150 -0.00006 0.00202 0.00025 0.00226 -2.79924 D49 0.95493 0.00000 0.00064 0.00096 0.00160 0.95653 D50 3.12041 -0.00005 0.00094 0.00002 0.00096 3.12136 D51 -1.05443 -0.00001 0.00076 0.00075 0.00151 -1.05292 D52 -1.09599 -0.00001 0.00027 0.00112 0.00139 -1.09460 D53 -1.16711 0.00002 0.00263 0.00180 0.00442 -1.16269 D54 0.99836 -0.00003 0.00292 0.00086 0.00378 1.00214 D55 3.10672 0.00002 0.00274 0.00159 0.00433 3.11105 D56 3.06515 0.00001 0.00225 0.00196 0.00421 3.06937 D57 3.08459 0.00002 0.00375 0.00211 0.00586 3.09044 D58 -1.03312 -0.00004 0.00404 0.00117 0.00521 -1.02791 D59 1.07523 0.00001 0.00387 0.00190 0.00577 1.08099 D60 1.03367 0.00000 0.00338 0.00228 0.00565 1.03931 D61 0.68121 0.00004 -0.00001 0.00095 0.00096 0.68217 D62 -1.42821 0.00003 -0.00148 0.00018 -0.00129 -1.42950 D63 2.80054 0.00004 -0.00019 0.00058 0.00040 2.80094 D64 -0.97385 -0.00002 -0.00100 -0.00024 -0.00125 -0.97510 D65 -3.01770 0.00001 -0.00093 -0.00044 -0.00136 -3.01906 D66 1.05484 0.00000 -0.00059 -0.00057 -0.00116 1.05368 D67 -0.98901 0.00003 -0.00051 -0.00077 -0.00127 -0.99028 D68 -3.11007 0.00000 -0.00019 0.00000 -0.00019 -3.11027 D69 1.12927 0.00003 -0.00012 -0.00019 -0.00031 1.12896 D70 -0.73924 -0.00006 0.00053 -0.00104 -0.00054 -0.73978 D71 0.99102 0.00002 0.00145 0.00124 0.00272 0.99374 D72 0.73967 0.00006 -0.00093 0.00053 -0.00037 0.73930 D73 -0.98763 -0.00003 -0.00569 -0.00313 -0.00885 -0.99648 D74 2.60487 -0.00004 -0.00127 -0.00166 -0.00297 2.60190 D75 -2.60668 0.00003 0.00389 0.00239 0.00631 -2.60036 D76 -1.58433 -0.00005 -0.00144 -0.00144 -0.00291 -1.58723 D77 -0.51268 0.00002 0.00372 0.00261 0.00637 -0.50631 D78 0.51071 -0.00004 -0.00107 -0.00197 -0.00308 0.50763 D79 1.58235 0.00003 0.00409 0.00208 0.00620 1.58855 D80 1.82551 -0.00007 -0.00453 -0.00447 -0.00898 1.81653 D81 -2.36149 -0.00005 -0.00443 -0.00438 -0.00880 -2.37030 D82 -0.28989 -0.00001 -0.00495 -0.00419 -0.00915 -0.29903 D83 -1.82763 0.00009 0.00463 0.00559 0.01022 -1.81741 D84 2.35955 0.00006 0.00479 0.00532 0.01010 2.36966 D85 0.28831 0.00002 0.00556 0.00501 0.01058 0.29889 D86 -0.00101 0.00001 0.00076 0.00045 0.00122 0.00020 D87 2.11938 0.00004 0.00168 0.00074 0.00243 2.12180 D88 -2.13926 0.00003 0.00085 0.00048 0.00133 -2.13793 D89 -2.12302 -0.00001 0.00005 0.00097 0.00102 -2.12200 D90 -0.00263 0.00001 0.00097 0.00126 0.00223 -0.00041 D91 2.02192 0.00001 0.00013 0.00100 0.00113 2.02305 D92 2.13599 0.00000 0.00087 0.00114 0.00201 2.13800 D93 -2.02681 0.00002 0.00179 0.00143 0.00322 -2.02359 D94 -0.00225 0.00001 0.00096 0.00117 0.00212 -0.00013 D95 1.91775 -0.00006 -0.00413 -0.00319 -0.00732 1.91043 D96 -0.17148 -0.00001 -0.00390 -0.00369 -0.00760 -0.17907 D97 -2.25053 -0.00002 -0.00463 -0.00365 -0.00827 -2.25881 D98 -1.91505 0.00003 0.00229 0.00236 0.00465 -1.91039 D99 0.17520 -0.00001 0.00232 0.00177 0.00409 0.17928 D100 2.25401 0.00001 0.00188 0.00181 0.00369 2.25770 Item Value Threshold Converged? Maximum Force 0.000213 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.020001 0.001800 NO RMS Displacement 0.002538 0.001200 NO Predicted change in Energy=-6.212416D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.990989 0.667316 -0.699937 2 6 0 -1.990075 -0.672316 -0.697880 3 6 0 -0.774808 -1.296009 -0.044321 4 6 0 -0.692281 -0.775692 1.417919 5 6 0 -0.693851 0.778623 1.415865 6 6 0 -0.776726 1.294707 -0.047827 7 1 0 -2.792870 1.271951 -1.115507 8 1 0 -2.791251 -1.278926 -1.111886 9 1 0 -0.797398 -2.389682 -0.065452 10 1 0 -1.544208 -1.165935 1.983517 11 1 0 -1.547296 1.168819 1.979302 12 1 0 -0.799914 2.388237 -0.073431 13 1 0 0.209135 1.182649 1.885077 14 1 0 0.212327 -1.176383 1.886613 15 6 0 2.323084 0.002229 0.305036 16 6 0 0.457756 0.776003 -0.831105 17 6 0 0.459020 -0.777600 -0.828863 18 1 0 2.226432 0.004359 1.403584 19 1 0 0.442621 1.183254 -1.847076 20 1 0 0.444128 -1.186238 -1.844265 21 1 0 3.386749 0.002087 0.035275 22 8 0 1.708325 -1.145077 -0.243867 23 8 0 1.706867 1.147155 -0.246783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339634 0.000000 3 C 2.400744 1.514268 0.000000 4 C 2.873017 2.484262 1.554247 0.000000 5 C 2.484266 2.872863 2.538266 1.554317 0.000000 6 C 1.514365 2.400826 2.590719 2.538128 1.554222 7 H 1.086874 2.144544 3.437213 3.876024 3.325222 8 H 2.144289 1.086857 2.281673 3.325482 3.875838 9 H 3.342524 2.184442 1.094111 2.194630 3.499025 10 H 3.280450 2.762670 2.172791 1.094518 2.196962 11 H 2.761646 3.279197 3.281335 2.197117 1.094569 12 H 2.184660 3.342665 3.684446 3.499451 2.195475 13 H 3.433426 3.866405 3.291575 2.205876 1.094888 14 H 3.865756 3.432821 2.171923 1.094780 2.205632 15 C 4.479234 4.479307 3.377040 3.306977 3.307359 16 C 2.454662 2.847324 2.536035 2.964532 2.524892 17 C 2.847270 2.454854 1.551318 2.524585 2.964751 18 H 4.759302 4.759514 3.576985 3.021187 3.021206 19 H 2.739448 3.268303 3.298303 3.973118 3.478805 20 H 3.267253 2.739280 2.176614 3.478766 3.972923 21 H 5.468376 5.468324 4.360039 4.376658 4.377251 22 O 4.144598 3.756034 2.495705 2.942939 3.496538 23 O 3.756292 4.145039 3.488373 3.496354 2.943410 6 7 8 9 10 6 C 0.000000 7 H 2.281512 0.000000 8 H 3.437167 2.550880 0.000000 9 H 3.684489 4.300242 2.510827 0.000000 10 H 3.281790 4.135988 3.339072 2.500711 0.000000 11 H 2.172297 3.337654 4.134528 4.172085 2.334760 12 H 1.094076 2.510755 4.300220 4.777926 4.173386 13 H 2.172693 4.245411 4.903412 4.192758 2.932534 14 H 3.290375 4.902884 4.245349 2.510417 1.759237 15 C 3.376956 5.459223 5.459436 3.949165 4.374683 16 C 1.551298 3.300517 3.854557 3.490443 3.962459 17 C 2.536049 3.854557 3.300862 2.181787 3.474653 18 H 3.576388 5.757256 5.757738 4.127111 3.990444 19 H 2.176357 3.318352 4.130467 4.180634 4.913209 20 H 3.297387 4.129398 3.318530 2.480693 4.313445 21 H 4.360309 6.412842 6.412851 4.820559 5.429020 22 O 3.488045 5.182908 4.584490 2.803483 3.942163 23 O 2.495915 4.584527 5.183371 4.337447 4.571009 11 12 13 14 15 11 H 0.000000 12 H 2.501854 0.000000 13 H 1.759011 2.511449 0.000000 14 H 2.933400 4.192007 2.359035 0.000000 15 C 4.375378 3.948340 2.891142 2.888911 0.000000 16 C 3.474611 2.180620 2.757683 3.355300 2.317108 17 C 3.962277 3.489716 3.357155 2.755666 2.317022 18 H 3.991045 4.125920 2.385307 2.384133 1.102793 19 H 4.312905 2.478245 3.739450 4.422823 3.092337 20 H 4.912405 4.178560 4.424346 3.738084 3.092317 21 H 5.430037 4.820133 3.861699 3.859170 1.097340 22 O 4.571177 4.336430 3.492604 2.603446 1.412634 23 O 3.942778 2.802550 2.605626 3.490539 1.412475 16 17 18 19 20 16 C 0.000000 17 C 1.553605 0.000000 18 H 2.952538 2.952799 0.000000 19 H 1.094660 2.209519 3.890831 0.000000 20 H 2.208408 1.094644 3.891356 2.369494 0.000000 21 H 3.150962 3.150594 1.794048 3.688671 3.688334 22 O 2.366288 1.427593 2.074544 3.097324 2.039892 23 O 1.428098 2.366563 2.073558 2.039745 3.096963 21 22 23 21 H 0.000000 22 O 2.052076 0.000000 23 O 2.052497 2.292235 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 2.019220 -0.669857 -0.671588 2 6 0 2.019383 0.669777 -0.671422 3 6 0 0.799249 1.295370 -0.028841 4 6 0 0.704177 0.777187 1.433395 5 6 0 0.704494 -0.777130 1.433539 6 6 0 0.799080 -1.295348 -0.028688 7 1 0 2.824025 -1.275723 -1.079645 8 1 0 2.824459 1.275156 -1.079624 9 1 0 0.822907 2.388994 -0.051322 10 1 0 1.551703 1.167543 2.005488 11 1 0 1.552919 -1.167217 2.004582 12 1 0 0.821587 -2.388932 -0.052561 13 1 0 -0.202681 -1.179766 1.895814 14 1 0 -0.203959 1.179268 1.894007 15 6 0 -2.302492 0.000122 0.296641 16 6 0 -0.428441 -0.776757 -0.822904 17 6 0 -0.428455 0.776847 -0.822858 18 1 0 -2.214954 -0.000534 1.395954 19 1 0 -0.405216 -1.185456 -1.838142 20 1 0 -0.404810 1.184038 -1.838674 21 1 0 -3.363884 0.000739 0.018069 22 8 0 -1.682266 1.146156 -0.248758 23 8 0 -1.682657 -1.146078 -0.248440 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0132915 1.1794311 1.0801614 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 676.6880193385 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= 7.24D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcw114\Desktop\2017comlab\exercise 2\exo_PS_opt_B3LYP_01_ex2_3001.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000327 -0.000166 0.000019 Ang= 0.04 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. DSYEVD-2 returned Info= 27169 IAlg= 4 N= 189 NDim= 189 NE2= 1419901 trying DSYEV. Keep R1 ints in memory in canonical form, NReq=164757679. 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) = -500.584858290 A.U. after 9 cycles NFock= 9 Conv=0.41D-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 0.000007643 -0.000127018 0.000003650 2 6 -0.000022665 0.000218112 -0.000082872 3 6 0.000069030 -0.000088302 0.000058721 4 6 -0.000024729 -0.000123625 -0.000060826 5 6 -0.000087756 0.000255166 -0.000017736 6 6 0.000222417 0.000069392 -0.000109559 7 1 0.000008099 0.000029985 0.000010089 8 1 0.000018388 -0.000074336 0.000021179 9 1 -0.000017499 0.000033143 -0.000009377 10 1 0.000008265 -0.000078385 -0.000016053 11 1 0.000012872 0.000025588 -0.000003032 12 1 -0.000131298 -0.000008944 0.000131081 13 1 0.000109168 -0.000284042 -0.000033125 14 1 0.000119551 0.000251115 0.000072944 15 6 0.000291075 0.000013799 0.000134808 16 6 0.000100631 0.000373215 0.000110589 17 6 -0.000079335 -0.000217820 -0.000140366 18 1 -0.000436136 -0.000098329 -0.000156578 19 1 -0.000057094 -0.000121143 0.000092096 20 1 -0.000030784 -0.000032464 0.000118575 21 1 -0.000017356 0.000034013 0.000001913 22 8 0.000063251 0.000017492 0.000028566 23 8 -0.000125738 -0.000066611 -0.000154689 ------------------------------------------------------------------- Cartesian Forces: Max 0.000436136 RMS 0.000127917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000186280 RMS 0.000041607 Search for a local minimum. Step number 17 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 10 11 12 13 14 15 16 17 DE= -8.67D-06 DEPred=-6.21D-06 R= 1.40D+00 TightC=F SS= 1.41D+00 RLast= 4.66D-02 DXNew= 3.0218D+00 1.3966D-01 Trust test= 1.40D+00 RLast= 4.66D-02 DXMaxT set to 1.80D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 1 1 0 Eigenvalues --- 0.00284 0.00895 0.01271 0.01811 0.02096 Eigenvalues --- 0.02103 0.02306 0.02724 0.03048 0.03233 Eigenvalues --- 0.03409 0.03929 0.04264 0.04392 0.04597 Eigenvalues --- 0.05030 0.05241 0.05340 0.05551 0.05612 Eigenvalues --- 0.05818 0.05946 0.06362 0.06473 0.06908 Eigenvalues --- 0.07138 0.07344 0.07880 0.08310 0.08682 Eigenvalues --- 0.09079 0.09889 0.10737 0.12637 0.13923 Eigenvalues --- 0.15849 0.15987 0.16668 0.18804 0.19604 Eigenvalues --- 0.21969 0.25279 0.26504 0.26949 0.29474 Eigenvalues --- 0.30034 0.31384 0.32456 0.32535 0.32690 Eigenvalues --- 0.33790 0.34321 0.34780 0.34850 0.35345 Eigenvalues --- 0.35376 0.37006 0.37538 0.39585 0.41901 Eigenvalues --- 0.42391 0.43148 0.50091 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-1.09870271D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.68675 -0.86199 0.07344 0.04636 0.05544 Iteration 1 RMS(Cart)= 0.00227785 RMS(Int)= 0.00001309 Iteration 2 RMS(Cart)= 0.00000841 RMS(Int)= 0.00001042 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53154 -0.00003 -0.00022 0.00045 0.00024 2.53178 R2 2.86174 0.00003 0.00039 0.00007 0.00046 2.86220 R3 2.05389 0.00001 -0.00006 0.00004 -0.00002 2.05387 R4 2.86155 0.00006 0.00029 0.00010 0.00039 2.86194 R5 2.05386 0.00002 -0.00002 0.00004 0.00002 2.05389 R6 2.93710 -0.00005 0.00031 -0.00012 0.00019 2.93729 R7 2.06757 -0.00003 -0.00011 0.00004 -0.00007 2.06750 R8 2.93157 -0.00006 -0.00039 0.00027 -0.00012 2.93144 R9 2.93723 0.00005 -0.00033 0.00010 -0.00026 2.93697 R10 2.06834 0.00001 0.00021 -0.00005 0.00017 2.06851 R11 2.06883 -0.00003 0.00001 0.00009 0.00008 2.06892 R12 2.93705 -0.00007 -0.00019 -0.00002 -0.00022 2.93684 R13 2.06844 0.00000 -0.00001 0.00008 0.00007 2.06850 R14 2.06904 -0.00010 0.00010 0.00002 0.00011 2.06915 R15 2.06750 -0.00001 0.00007 -0.00004 0.00004 2.06754 R16 2.93153 -0.00002 0.00023 -0.00014 0.00009 2.93162 R17 4.11272 -0.00004 -0.00055 -0.00007 -0.00062 4.11209 R18 4.50758 -0.00013 -0.00776 -0.00848 -0.01622 4.49135 R19 4.50536 -0.00015 -0.00934 -0.00865 -0.01798 4.48738 R20 2.08398 -0.00008 -0.00012 -0.00008 -0.00019 2.08379 R21 2.07367 -0.00002 -0.00010 -0.00011 -0.00021 2.07346 R22 2.66949 0.00000 -0.00012 0.00005 -0.00007 2.66942 R23 2.66919 0.00005 -0.00022 0.00013 -0.00009 2.66910 R24 2.93589 0.00019 0.00040 0.00048 0.00088 2.93676 R25 2.06861 -0.00008 -0.00061 0.00007 -0.00054 2.06807 R26 2.69871 -0.00012 0.00027 -0.00012 0.00016 2.69887 R27 2.06858 -0.00010 -0.00033 -0.00003 -0.00036 2.06821 R28 2.69776 0.00006 0.00022 0.00013 0.00035 2.69811 A1 1.99663 0.00002 -0.00022 0.00008 -0.00014 1.99650 A2 2.16204 0.00002 0.00011 0.00006 0.00017 2.16221 A3 2.12440 -0.00004 0.00012 -0.00013 -0.00001 2.12439 A4 1.99664 0.00001 0.00009 0.00000 0.00008 1.99672 A5 2.16162 0.00007 0.00005 0.00021 0.00026 2.16188 A6 2.12483 -0.00008 -0.00016 -0.00019 -0.00035 2.12448 A7 1.88681 -0.00002 -0.00012 0.00012 -0.00001 1.88680 A8 1.96796 0.00002 -0.00038 0.00008 -0.00029 1.96767 A9 1.85708 -0.00002 -0.00001 -0.00038 -0.00039 1.85669 A10 1.93254 0.00001 -0.00064 0.00013 -0.00050 1.93203 A11 1.89831 0.00001 0.00017 0.00004 0.00021 1.89851 A12 1.91845 -0.00001 0.00100 0.00000 0.00100 1.91945 A13 1.91078 0.00001 0.00033 0.00005 0.00039 1.91117 A14 1.90231 -0.00001 -0.00106 0.00008 -0.00099 1.90133 A15 1.90088 0.00002 0.00059 0.00005 0.00065 1.90152 A16 1.93525 0.00003 -0.00040 0.00026 -0.00014 1.93511 A17 1.94701 -0.00004 0.00111 -0.00033 0.00077 1.94778 A18 1.86651 0.00001 -0.00062 -0.00011 -0.00073 1.86578 A19 1.91065 0.00002 -0.00032 0.00019 -0.00013 1.91053 A20 1.93541 0.00000 -0.00059 0.00014 -0.00046 1.93496 A21 1.94724 -0.00006 0.00119 -0.00035 0.00083 1.94806 A22 1.90162 0.00000 -0.00094 0.00018 -0.00076 1.90086 A23 1.90184 0.00001 0.00107 0.00007 0.00114 1.90298 A24 1.86597 0.00003 -0.00041 -0.00024 -0.00064 1.86532 A25 1.88675 -0.00002 -0.00045 -0.00004 -0.00049 1.88626 A26 1.96819 0.00001 -0.00054 0.00012 -0.00042 1.96777 A27 1.85680 -0.00001 -0.00014 -0.00043 -0.00057 1.85623 A28 1.64288 -0.00002 -0.00014 -0.00068 -0.00081 1.64207 A29 1.93377 -0.00004 -0.00012 -0.00010 -0.00021 1.93356 A30 1.89869 0.00001 0.00097 0.00030 0.00127 1.89996 A31 2.39160 0.00000 0.00094 0.00036 0.00129 2.39288 A32 1.91692 0.00004 0.00032 0.00015 0.00047 1.91739 A33 1.61452 0.00008 0.00014 0.00035 0.00049 1.61502 A34 2.01385 0.00004 -0.00422 -0.00066 -0.00488 2.00897 A35 2.01534 0.00001 -0.00329 -0.00051 -0.00380 2.01155 A36 1.90693 0.00007 0.00004 0.00046 0.00049 1.90741 A37 1.92890 -0.00007 0.00004 -0.00024 -0.00019 1.92871 A38 1.92770 -0.00002 0.00014 0.00017 0.00033 1.92803 A39 1.90308 0.00002 0.00003 0.00003 0.00006 1.90314 A40 1.90386 0.00000 -0.00002 -0.00019 -0.00021 1.90366 A41 1.89302 0.00001 -0.00023 -0.00023 -0.00049 1.89252 A42 1.91164 -0.00003 0.00005 0.00000 0.00005 1.91169 A43 1.98509 0.00003 0.00058 0.00044 0.00103 1.98612 A44 1.95345 -0.00004 0.00049 -0.00024 0.00025 1.95370 A45 1.83236 -0.00001 -0.00021 -0.00018 -0.00040 1.83196 A46 1.87041 0.00003 -0.00067 -0.00003 -0.00070 1.86971 A47 1.91161 0.00000 -0.00027 0.00007 -0.00020 1.91141 A48 1.91086 -0.00004 0.00077 -0.00033 0.00044 1.91130 A49 1.98532 0.00001 0.00016 0.00026 0.00043 1.98576 A50 1.95191 0.00005 0.00014 0.00023 0.00038 1.95229 A51 1.83249 -0.00003 -0.00023 -0.00009 -0.00033 1.83216 A52 1.87122 0.00001 -0.00061 -0.00012 -0.00074 1.87049 A53 1.03478 -0.00002 0.00321 0.00187 0.00508 1.03986 A54 1.85059 0.00008 0.00539 0.00298 0.00836 1.85895 A55 1.84929 0.00010 0.00390 0.00283 0.00671 1.85600 A56 1.90816 -0.00001 -0.00054 -0.00045 -0.00100 1.90716 A57 1.90792 0.00004 -0.00070 -0.00034 -0.00106 1.90686 D1 -0.00035 0.00001 0.00086 -0.00012 0.00073 0.00038 D2 3.12595 -0.00001 -0.00032 0.00087 0.00055 3.12650 D3 -3.12607 0.00002 -0.00018 -0.00070 -0.00088 -3.12695 D4 0.00023 0.00000 -0.00136 0.00029 -0.00106 -0.00083 D5 -1.00795 0.00000 -0.00129 0.00032 -0.00097 -1.00892 D6 3.13124 0.00006 -0.00047 0.00039 -0.00008 3.13116 D7 1.02883 0.00001 -0.00045 0.00042 -0.00003 1.02879 D8 1.48253 -0.00002 -0.00051 0.00029 -0.00023 1.48230 D9 2.11815 -0.00001 -0.00028 0.00088 0.00060 2.11875 D10 -0.02585 0.00005 0.00054 0.00096 0.00150 -0.02435 D11 -2.12826 0.00000 0.00056 0.00099 0.00154 -2.12672 D12 -1.67456 -0.00003 0.00050 0.00085 0.00135 -1.67321 D13 1.00824 -0.00002 -0.00079 -0.00011 -0.00090 1.00734 D14 -3.13262 -0.00001 -0.00193 0.00019 -0.00174 -3.13436 D15 -1.02827 -0.00003 -0.00093 -0.00001 -0.00094 -1.02920 D16 -2.11842 0.00000 0.00036 -0.00108 -0.00072 -2.11915 D17 0.02390 0.00001 -0.00078 -0.00078 -0.00156 0.02234 D18 2.12826 0.00000 0.00022 -0.00099 -0.00076 2.12750 D19 -0.95594 0.00002 0.00061 0.00030 0.00090 -0.95504 D20 1.16359 0.00005 -0.00035 0.00070 0.00035 1.16395 D21 -3.08904 0.00006 -0.00135 0.00064 -0.00070 -3.08974 D22 -3.11972 0.00000 0.00157 0.00003 0.00161 -3.11812 D23 -1.00019 0.00002 0.00062 0.00044 0.00106 -0.99913 D24 1.03036 0.00003 -0.00038 0.00037 0.00000 1.03036 D25 1.05367 0.00000 0.00062 -0.00007 0.00055 1.05422 D26 -3.10998 0.00003 -0.00034 0.00033 0.00000 -3.10999 D27 -1.07943 0.00004 -0.00134 0.00027 -0.00106 -1.08049 D28 0.97476 0.00000 -0.00017 0.00001 -0.00016 0.97460 D29 -1.17136 -0.00003 -0.00068 -0.00011 -0.00079 -1.17215 D30 3.01901 -0.00003 -0.00055 0.00011 -0.00045 3.01856 D31 -1.05404 0.00002 -0.00011 0.00006 -0.00005 -1.05409 D32 3.08302 -0.00001 -0.00062 -0.00006 -0.00068 3.08235 D33 0.99021 -0.00001 -0.00049 0.00016 -0.00033 0.98987 D34 3.11071 0.00001 -0.00006 -0.00013 -0.00018 3.11053 D35 0.96459 -0.00002 -0.00056 -0.00025 -0.00081 0.96378 D36 -1.12823 -0.00002 -0.00044 -0.00003 -0.00047 -1.12869 D37 -0.00048 0.00000 -0.00083 -0.00025 -0.00109 -0.00157 D38 2.09823 0.00001 -0.00259 0.00019 -0.00240 2.09582 D39 -2.10701 0.00001 -0.00273 -0.00025 -0.00297 -2.10998 D40 -2.10002 0.00000 0.00053 -0.00055 -0.00002 -2.10004 D41 -0.00132 0.00001 -0.00123 -0.00011 -0.00134 -0.00265 D42 2.07664 0.00001 -0.00137 -0.00054 -0.00191 2.07473 D43 2.10478 0.00000 0.00085 -0.00037 0.00048 2.10526 D44 -2.07970 0.00001 -0.00091 0.00007 -0.00083 -2.08053 D45 -0.00174 0.00001 -0.00105 -0.00036 -0.00140 -0.00315 D46 1.43060 -0.00005 0.00150 0.00053 0.00203 1.43263 D47 -0.68045 -0.00005 -0.00001 0.00064 0.00062 -0.67983 D48 -2.79924 -0.00006 0.00022 0.00058 0.00081 -2.79843 D49 0.95653 -0.00001 0.00114 -0.00001 0.00113 0.95766 D50 3.12136 -0.00003 0.00009 0.00005 0.00014 3.12150 D51 -1.05292 0.00000 0.00104 0.00037 0.00141 -1.05151 D52 -1.09460 0.00005 0.00112 0.00090 0.00203 -1.09257 D53 -1.16269 -0.00002 0.00266 -0.00042 0.00224 -1.16045 D54 1.00214 -0.00005 0.00161 -0.00036 0.00125 1.00339 D55 3.11105 -0.00002 0.00256 -0.00004 0.00252 3.11356 D56 3.06937 0.00004 0.00264 0.00049 0.00314 3.07250 D57 3.09044 -0.00006 0.00308 -0.00027 0.00280 3.09324 D58 -1.02791 -0.00009 0.00203 -0.00021 0.00181 -1.02611 D59 1.08099 -0.00005 0.00298 0.00010 0.00307 1.08407 D60 1.03931 0.00000 0.00306 0.00063 0.00369 1.04301 D61 0.68217 0.00004 0.00097 -0.00017 0.00081 0.68298 D62 -1.42950 0.00004 -0.00009 -0.00024 -0.00032 -1.42983 D63 2.80094 0.00003 0.00069 -0.00036 0.00033 2.80127 D64 -0.97510 0.00000 -0.00056 -0.00036 -0.00092 -0.97602 D65 -3.01906 0.00002 -0.00069 -0.00041 -0.00110 -3.02016 D66 1.05368 -0.00001 -0.00068 -0.00049 -0.00117 1.05251 D67 -0.99028 0.00000 -0.00081 -0.00054 -0.00134 -0.99162 D68 -3.11027 -0.00003 -0.00001 -0.00033 -0.00034 -3.11061 D69 1.12896 -0.00001 -0.00014 -0.00038 -0.00051 1.12844 D70 -0.73978 -0.00007 -0.00111 -0.00025 -0.00139 -0.74117 D71 0.99374 0.00000 0.00110 0.00180 0.00293 0.99667 D72 0.73930 0.00005 0.00082 0.00005 0.00090 0.74020 D73 -0.99648 0.00001 -0.00396 -0.00225 -0.00623 -1.00271 D74 2.60190 -0.00003 -0.00170 -0.00140 -0.00314 2.59876 D75 -2.60036 -0.00001 0.00325 0.00157 0.00486 -2.59551 D76 -1.58723 -0.00001 -0.00161 -0.00123 -0.00288 -1.59011 D77 -0.50631 0.00001 0.00334 0.00174 0.00512 -0.50119 D78 0.50763 -0.00005 -0.00179 -0.00156 -0.00340 0.50423 D79 1.58855 -0.00004 0.00316 0.00141 0.00460 1.59315 D80 1.81653 -0.00006 -0.00520 -0.00373 -0.00892 1.80761 D81 -2.37030 -0.00001 -0.00510 -0.00330 -0.00840 -2.37869 D82 -0.29903 0.00000 -0.00524 -0.00365 -0.00889 -0.30793 D83 -1.81741 0.00011 0.00616 0.00424 0.01039 -1.80703 D84 2.36966 0.00004 0.00604 0.00369 0.00971 2.37937 D85 0.29889 0.00002 0.00614 0.00390 0.01004 0.30893 D86 0.00020 0.00000 0.00064 0.00020 0.00084 0.00104 D87 2.12180 -0.00002 0.00152 -0.00001 0.00151 2.12331 D88 -2.13793 0.00000 0.00073 -0.00010 0.00063 -2.13730 D89 -2.12200 0.00002 0.00056 0.00036 0.00092 -2.12108 D90 -0.00041 0.00000 0.00144 0.00014 0.00158 0.00118 D91 2.02305 0.00002 0.00065 0.00006 0.00071 2.02376 D92 2.13800 0.00001 0.00123 0.00062 0.00186 2.13986 D93 -2.02359 -0.00001 0.00211 0.00041 0.00252 -2.02106 D94 -0.00013 0.00001 0.00133 0.00032 0.00165 0.00152 D95 1.91043 -0.00004 -0.00422 -0.00237 -0.00659 1.90384 D96 -0.17907 -0.00001 -0.00446 -0.00251 -0.00697 -0.18604 D97 -2.25881 0.00003 -0.00460 -0.00212 -0.00672 -2.26552 D98 -1.91039 0.00000 0.00267 0.00180 0.00446 -1.90593 D99 0.17928 -0.00001 0.00227 0.00197 0.00424 0.18353 D100 2.25770 0.00004 0.00203 0.00213 0.00416 2.26186 Item Value Threshold Converged? Maximum Force 0.000186 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.019765 0.001800 NO RMS Displacement 0.002278 0.001200 NO Predicted change in Energy=-3.586550D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.990618 0.667784 -0.698648 2 6 0 -1.989646 -0.671976 -0.697304 3 6 0 -0.773975 -1.296165 -0.044492 4 6 0 -0.690118 -0.775622 1.417697 5 6 0 -0.692329 0.778554 1.416078 6 6 0 -0.775374 1.294791 -0.047429 7 1 0 -2.792226 1.272751 -1.114233 8 1 0 -2.790903 -1.278643 -1.111100 9 1 0 -0.797727 -2.389789 -0.064848 10 1 0 -1.542000 -1.166263 1.983259 11 1 0 -1.546865 1.167785 1.978596 12 1 0 -0.798866 2.388343 -0.072639 13 1 0 0.209342 1.183685 1.886997 14 1 0 0.214180 -1.176874 1.886613 15 6 0 2.320696 0.002454 0.305491 16 6 0 0.457688 0.775931 -0.832935 17 6 0 0.459049 -0.778135 -0.830419 18 1 0 2.215973 0.005477 1.403196 19 1 0 0.440554 1.183148 -1.848580 20 1 0 0.443815 -1.187264 -1.845410 21 1 0 3.386083 0.001860 0.043074 22 8 0 1.709374 -1.145026 -0.246782 23 8 0 1.708670 1.146728 -0.252193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339761 0.000000 3 C 2.401090 1.514474 0.000000 4 C 2.872914 2.484501 1.554346 0.000000 5 C 2.483927 2.872882 2.538579 1.554178 0.000000 6 C 1.514609 2.401034 2.590957 2.537809 1.554108 7 H 1.086863 2.144743 3.437587 3.876255 3.325097 8 H 2.144563 1.086869 2.281657 3.325829 3.875913 9 H 3.342671 2.184389 1.094072 2.194323 3.498950 10 H 3.279880 2.762268 2.172213 1.094606 2.196804 11 H 2.759448 3.277379 3.280440 2.196691 1.094605 12 H 2.184601 3.342710 3.684699 3.499085 2.195233 13 H 3.433881 3.867511 3.293511 2.206390 1.094945 14 H 3.866196 3.433424 2.172521 1.094825 2.206095 15 C 4.476426 4.476551 3.374299 3.302637 3.303642 16 C 2.454370 2.846801 2.536181 2.964813 2.525986 17 C 2.847615 2.454607 1.551252 2.524800 2.965754 18 H 4.748874 4.749555 3.567893 3.009268 3.009324 19 H 2.738346 3.266924 3.298001 3.972879 3.479240 20 H 3.268444 2.739598 2.176735 3.478954 3.973986 21 H 5.468320 5.468152 4.358741 4.371440 4.372852 22 O 4.144926 3.756261 2.496155 2.943555 3.497633 23 O 3.756786 4.145280 3.489182 3.498306 2.946773 6 7 8 9 10 6 C 0.000000 7 H 2.281721 0.000000 8 H 3.437487 2.551396 0.000000 9 H 3.684689 4.300399 2.510387 0.000000 10 H 3.281492 4.135977 3.338779 2.499141 0.000000 11 H 2.171660 3.335795 4.132658 4.170516 2.334057 12 H 1.094095 2.510567 4.300395 4.778139 4.173030 13 H 2.173480 4.245553 4.904398 4.194473 2.932357 14 H 3.290723 4.903490 4.245841 2.510642 1.758870 15 C 3.373475 5.456303 5.456775 3.947727 4.370495 16 C 1.551347 3.299682 3.853829 3.491104 3.962552 17 C 2.536512 3.854539 3.300224 2.182433 3.474424 18 H 3.565782 5.746780 5.747996 4.120053 3.978920 19 H 2.176026 3.316348 4.128754 4.181019 4.912560 20 H 3.298447 4.130164 3.318276 2.481510 4.313074 21 H 4.358622 6.412958 6.413031 4.820363 5.423544 22 O 3.488040 5.182907 4.584473 2.805012 3.942711 23 O 2.496863 4.584437 5.183271 4.338672 4.573185 11 12 13 14 15 11 H 0.000000 12 H 2.501365 0.000000 13 H 1.758666 2.511544 0.000000 14 H 2.933797 4.192338 2.360563 0.000000 15 C 4.372105 3.945518 2.890378 2.885857 0.000000 16 C 3.475124 2.181021 2.761516 3.356886 2.316264 17 C 3.962431 3.490438 3.360869 2.757031 2.316321 18 H 3.980075 4.116478 2.376722 2.374620 1.102693 19 H 4.312464 2.478432 3.742726 4.424095 3.093380 20 H 4.912441 4.179945 4.428006 3.739095 3.092651 21 H 5.425827 4.818972 3.858555 3.853442 1.097229 22 O 4.572143 4.336622 3.496571 2.605378 1.412598 23 O 3.946564 2.803852 2.612563 3.493868 1.412427 16 17 18 19 20 16 C 0.000000 17 C 1.554068 0.000000 18 H 2.947107 2.947858 0.000000 19 H 1.094375 2.209893 3.887553 0.000000 20 H 2.208944 1.094452 3.888009 2.370417 0.000000 21 H 3.153105 3.152605 1.794185 3.694583 3.692876 22 O 2.366510 1.427780 2.074301 3.097751 2.039372 23 O 1.428183 2.366642 2.073673 2.039092 3.096081 21 22 23 21 H 0.000000 22 O 2.052004 0.000000 23 O 2.052223 2.291761 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 2.018789 -0.670579 -0.670930 2 6 0 2.018795 0.669182 -0.672286 3 6 0 0.798786 1.295562 -0.029745 4 6 0 0.703728 0.778028 1.432826 5 6 0 0.704805 -0.776149 1.434347 6 6 0 0.798298 -1.295394 -0.027465 7 1 0 2.823005 -1.276960 -1.079353 8 1 0 2.823539 1.274435 -1.081359 9 1 0 0.823494 2.389126 -0.052123 10 1 0 1.551689 1.169192 2.003891 11 1 0 1.554868 -1.164862 2.003955 12 1 0 0.821170 -2.389011 -0.050302 13 1 0 -0.200624 -1.179679 1.899393 14 1 0 -0.203720 1.180877 1.894228 15 6 0 -2.299347 -0.000114 0.299931 16 6 0 -0.428535 -0.777228 -0.823117 17 6 0 -0.428769 0.776840 -0.823735 18 1 0 -2.202751 -0.001000 1.398385 19 1 0 -0.404185 -1.186504 -1.837787 20 1 0 -0.405723 1.183912 -1.839405 21 1 0 -3.362762 0.000720 0.029635 22 8 0 -1.683109 1.145809 -0.250107 23 8 0 -1.684053 -1.145951 -0.250906 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0124283 1.1796770 1.0805951 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 676.6939633647 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= 7.25D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcw114\Desktop\2017comlab\exercise 2\exo_PS_opt_B3LYP_01_ex2_3001.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000255 -0.000172 -0.000007 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=164757679. 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) = -500.584864679 A.U. after 8 cycles NFock= 8 Conv=0.78D-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 0.000143135 -0.000269191 -0.000038471 2 6 -0.000007508 0.000307117 0.000025204 3 6 0.000012313 0.000061196 0.000065168 4 6 -0.000180998 -0.000293472 0.000014818 5 6 -0.000154870 0.000289281 0.000026633 6 6 0.000089570 0.000063275 -0.000189840 7 1 -0.000013435 0.000024824 0.000032338 8 1 0.000010914 -0.000044338 0.000011872 9 1 0.000051353 0.000017756 -0.000066619 10 1 0.000036833 -0.000023611 -0.000001603 11 1 0.000029063 0.000024548 0.000009925 12 1 -0.000079214 -0.000020293 0.000101198 13 1 0.000150265 -0.000340947 -0.000119487 14 1 0.000144846 0.000299316 -0.000009617 15 6 0.000289722 0.000005091 0.000142749 16 6 0.000139840 0.000242639 0.000274492 17 6 0.000003558 -0.000141348 -0.000018440 18 1 -0.000351986 -0.000070569 -0.000090649 19 1 -0.000067976 -0.000084961 -0.000049627 20 1 -0.000071902 -0.000042632 0.000020401 21 1 -0.000024439 0.000030508 -0.000000070 22 8 0.000019542 0.000043353 -0.000017556 23 8 -0.000168626 -0.000077541 -0.000122818 ------------------------------------------------------------------- Cartesian Forces: Max 0.000351986 RMS 0.000135113 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000163751 RMS 0.000041121 Search for a local minimum. Step number 18 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 10 11 12 13 14 15 16 17 18 DE= -6.39D-06 DEPred=-3.59D-06 R= 1.78D+00 TightC=F SS= 1.41D+00 RLast= 4.25D-02 DXNew= 3.0218D+00 1.2761D-01 Trust test= 1.78D+00 RLast= 4.25D-02 DXMaxT set to 1.80D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 1 1 0 Eigenvalues --- 0.00164 0.00901 0.01217 0.01808 0.02093 Eigenvalues --- 0.02153 0.02289 0.02619 0.02810 0.03220 Eigenvalues --- 0.03433 0.03898 0.04278 0.04416 0.04639 Eigenvalues --- 0.04985 0.05243 0.05341 0.05548 0.05664 Eigenvalues --- 0.05810 0.05963 0.06255 0.06640 0.06909 Eigenvalues --- 0.07238 0.07314 0.08058 0.08325 0.08677 Eigenvalues --- 0.09052 0.10315 0.10842 0.12703 0.14004 Eigenvalues --- 0.15884 0.15987 0.16484 0.18764 0.19571 Eigenvalues --- 0.21914 0.25266 0.26570 0.26932 0.29661 Eigenvalues --- 0.30350 0.31416 0.32450 0.32550 0.32650 Eigenvalues --- 0.33762 0.34263 0.34787 0.34812 0.35350 Eigenvalues --- 0.35374 0.37037 0.37726 0.39269 0.41644 Eigenvalues --- 0.42708 0.44545 0.50356 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-1.11527627D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.65736 -1.97461 -0.02137 0.34191 -0.00329 Iteration 1 RMS(Cart)= 0.00365364 RMS(Int)= 0.00002880 Iteration 2 RMS(Cart)= 0.00002143 RMS(Int)= 0.00002009 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53178 -0.00016 0.00027 -0.00059 -0.00031 2.53147 R2 2.86220 -0.00005 0.00056 -0.00010 0.00047 2.86267 R3 2.05387 0.00001 0.00000 0.00000 -0.00001 2.05387 R4 2.86194 0.00001 0.00056 -0.00011 0.00046 2.86240 R5 2.05389 0.00001 0.00006 -0.00005 0.00002 2.05390 R6 2.93729 -0.00007 0.00008 -0.00006 0.00000 2.93729 R7 2.06750 -0.00002 -0.00011 0.00002 -0.00009 2.06741 R8 2.93144 -0.00007 -0.00054 0.00043 -0.00012 2.93132 R9 2.93697 0.00004 -0.00022 0.00004 -0.00023 2.93674 R10 2.06851 -0.00002 0.00017 -0.00006 0.00011 2.06862 R11 2.06892 -0.00003 0.00008 -0.00002 0.00003 2.06895 R12 2.93684 -0.00006 -0.00032 0.00002 -0.00033 2.93651 R13 2.06850 -0.00001 0.00008 -0.00009 0.00000 2.06850 R14 2.06915 -0.00010 -0.00001 0.00008 0.00004 2.06918 R15 2.06754 -0.00002 0.00002 -0.00003 -0.00002 2.06752 R16 2.93162 -0.00005 -0.00030 0.00043 0.00013 2.93175 R17 4.11209 -0.00002 -0.00150 0.00035 -0.00115 4.11095 R18 4.49135 -0.00014 -0.02118 -0.00998 -0.03114 4.46021 R19 4.48738 -0.00013 -0.02332 -0.00918 -0.03247 4.45491 R20 2.08379 -0.00007 -0.00034 -0.00004 -0.00035 2.08344 R21 2.07346 -0.00002 -0.00026 -0.00016 -0.00042 2.07304 R22 2.66942 0.00000 -0.00010 0.00008 -0.00002 2.66941 R23 2.66910 0.00005 0.00004 -0.00006 -0.00002 2.66908 R24 2.93676 0.00007 0.00137 -0.00009 0.00128 2.93805 R25 2.06807 0.00004 -0.00069 0.00022 -0.00047 2.06760 R26 2.69887 -0.00013 -0.00008 -0.00010 -0.00016 2.69872 R27 2.06821 0.00000 -0.00053 0.00016 -0.00037 2.06785 R28 2.69811 0.00003 0.00052 -0.00011 0.00041 2.69853 A1 1.99650 0.00003 -0.00008 0.00007 -0.00001 1.99648 A2 2.16221 0.00001 0.00028 -0.00011 0.00018 2.16239 A3 2.12439 -0.00004 -0.00018 0.00003 -0.00015 2.12424 A4 1.99672 0.00002 0.00015 -0.00004 0.00011 1.99683 A5 2.16188 0.00004 0.00057 -0.00016 0.00041 2.16229 A6 2.12448 -0.00006 -0.00073 0.00022 -0.00051 2.12397 A7 1.88680 -0.00002 -0.00017 0.00003 -0.00014 1.88666 A8 1.96767 0.00004 -0.00034 0.00004 -0.00030 1.96737 A9 1.85669 -0.00001 -0.00059 0.00000 -0.00059 1.85610 A10 1.93203 0.00001 -0.00039 0.00020 -0.00018 1.93185 A11 1.89851 0.00004 0.00041 0.00031 0.00071 1.89923 A12 1.91945 -0.00006 0.00108 -0.00057 0.00051 1.91997 A13 1.91117 -0.00003 0.00046 -0.00023 0.00023 1.91140 A14 1.90133 0.00003 -0.00114 0.00064 -0.00049 1.90083 A15 1.90152 0.00002 0.00114 -0.00020 0.00095 1.90248 A16 1.93511 0.00002 0.00039 -0.00013 0.00025 1.93536 A17 1.94778 -0.00006 -0.00014 -0.00035 -0.00051 1.94727 A18 1.86578 0.00002 -0.00076 0.00031 -0.00043 1.86535 A19 1.91053 0.00002 -0.00002 0.00001 0.00000 1.91053 A20 1.93496 0.00000 -0.00008 0.00007 -0.00002 1.93494 A21 1.94806 -0.00007 -0.00020 -0.00009 -0.00031 1.94775 A22 1.90086 0.00001 -0.00058 0.00010 -0.00048 1.90038 A23 1.90298 0.00000 0.00138 -0.00019 0.00119 1.90417 A24 1.86532 0.00004 -0.00050 0.00011 -0.00038 1.86495 A25 1.88626 -0.00003 -0.00075 0.00020 -0.00055 1.88571 A26 1.96777 0.00003 -0.00054 0.00012 -0.00041 1.96736 A27 1.85623 0.00001 -0.00072 -0.00015 -0.00086 1.85537 A28 1.64207 -0.00002 -0.00117 -0.00035 -0.00152 1.64055 A29 1.93356 -0.00003 -0.00049 -0.00003 -0.00052 1.93304 A30 1.89996 0.00000 0.00143 0.00013 0.00155 1.90151 A31 2.39288 0.00002 0.00161 0.00018 0.00178 2.39467 A32 1.91739 0.00002 0.00111 -0.00027 0.00084 1.91823 A33 1.61502 0.00005 0.00120 -0.00013 0.00106 1.61608 A34 2.00897 0.00009 -0.00444 -0.00038 -0.00483 2.00415 A35 2.01155 0.00005 -0.00348 -0.00038 -0.00386 2.00769 A36 1.90741 0.00006 0.00083 0.00024 0.00104 1.90845 A37 1.92871 -0.00004 -0.00068 0.00031 -0.00034 1.92837 A38 1.92803 -0.00001 0.00049 -0.00009 0.00043 1.92846 A39 1.90314 0.00002 0.00028 0.00002 0.00030 1.90344 A40 1.90366 0.00001 -0.00033 -0.00007 -0.00039 1.90327 A41 1.89252 -0.00003 -0.00060 -0.00041 -0.00106 1.89147 A42 1.91169 -0.00001 0.00016 -0.00023 -0.00007 1.91162 A43 1.98612 0.00003 0.00130 0.00041 0.00172 1.98784 A44 1.95370 -0.00007 -0.00001 -0.00013 -0.00013 1.95357 A45 1.83196 0.00000 -0.00051 0.00001 -0.00052 1.83144 A46 1.86971 0.00005 -0.00041 0.00009 -0.00031 1.86940 A47 1.91141 -0.00001 -0.00023 -0.00006 -0.00028 1.91113 A48 1.91130 -0.00004 0.00011 0.00000 0.00011 1.91140 A49 1.98576 0.00002 0.00058 0.00038 0.00097 1.98673 A50 1.95229 0.00002 0.00076 -0.00015 0.00061 1.95290 A51 1.83216 -0.00001 -0.00044 -0.00020 -0.00065 1.83151 A52 1.87049 0.00002 -0.00077 0.00001 -0.00076 1.86973 A53 1.03986 -0.00003 0.00546 0.00225 0.00772 1.04758 A54 1.85895 0.00004 0.00984 0.00294 0.01276 1.87171 A55 1.85600 0.00007 0.00862 0.00268 0.01127 1.86726 A56 1.90716 0.00000 -0.00122 -0.00036 -0.00161 1.90554 A57 1.90686 0.00004 -0.00117 -0.00047 -0.00168 1.90517 D1 0.00038 0.00000 0.00092 -0.00058 0.00034 0.00072 D2 3.12650 0.00001 0.00047 0.00041 0.00088 3.12737 D3 -3.12695 0.00002 -0.00062 -0.00045 -0.00107 -3.12802 D4 -0.00083 0.00002 -0.00106 0.00053 -0.00053 -0.00136 D5 -1.00892 0.00000 -0.00111 0.00049 -0.00061 -1.00953 D6 3.13116 0.00004 0.00040 0.00030 0.00071 3.13187 D7 1.02879 -0.00001 -0.00018 0.00066 0.00048 1.02928 D8 1.48230 -0.00001 -0.00035 0.00059 0.00024 1.48254 D9 2.11875 -0.00001 0.00039 0.00036 0.00076 2.11952 D10 -0.02435 0.00003 0.00190 0.00018 0.00209 -0.02227 D11 -2.12672 -0.00002 0.00132 0.00054 0.00186 -2.12486 D12 -1.67321 -0.00002 0.00115 0.00047 0.00161 -1.67160 D13 1.00734 0.00002 -0.00104 0.00058 -0.00047 1.00687 D14 -3.13436 0.00005 -0.00188 0.00089 -0.00099 -3.13536 D15 -1.02920 0.00000 -0.00114 0.00021 -0.00092 -1.03013 D16 -2.11915 0.00001 -0.00062 -0.00037 -0.00100 -2.12015 D17 0.02234 0.00004 -0.00146 -0.00007 -0.00153 0.02081 D18 2.12750 -0.00001 -0.00072 -0.00075 -0.00146 2.12604 D19 -0.95504 0.00001 0.00099 -0.00023 0.00076 -0.95428 D20 1.16395 0.00004 0.00104 -0.00014 0.00090 1.16485 D21 -3.08974 0.00009 0.00014 0.00048 0.00064 -3.08910 D22 -3.11812 -0.00003 0.00178 -0.00043 0.00134 -3.11677 D23 -0.99913 -0.00001 0.00183 -0.00034 0.00149 -0.99764 D24 1.03036 0.00004 0.00093 0.00028 0.00122 1.03159 D25 1.05422 0.00000 0.00042 -0.00005 0.00036 1.05458 D26 -3.10999 0.00003 0.00047 0.00004 0.00051 -3.10948 D27 -1.08049 0.00008 -0.00043 0.00065 0.00024 -1.08025 D28 0.97460 -0.00002 -0.00011 0.00015 0.00004 0.97464 D29 -1.17215 -0.00002 -0.00098 0.00037 -0.00061 -1.17276 D30 3.01856 -0.00003 -0.00045 0.00010 -0.00036 3.01821 D31 -1.05409 0.00000 0.00019 -0.00004 0.00016 -1.05393 D32 3.08235 0.00000 -0.00068 0.00018 -0.00049 3.08185 D33 0.98987 -0.00001 -0.00015 -0.00009 -0.00024 0.98963 D34 3.11053 -0.00001 -0.00026 -0.00013 -0.00038 3.11015 D35 0.96378 -0.00001 -0.00113 0.00009 -0.00104 0.96275 D36 -1.12869 -0.00002 -0.00060 -0.00018 -0.00078 -1.12947 D37 -0.00157 0.00001 -0.00115 0.00016 -0.00099 -0.00256 D38 2.09582 0.00004 -0.00193 0.00033 -0.00159 2.09423 D39 -2.10998 0.00004 -0.00275 0.00045 -0.00229 -2.11226 D40 -2.10004 -0.00002 -0.00028 -0.00040 -0.00069 -2.10073 D41 -0.00265 0.00000 -0.00106 -0.00023 -0.00129 -0.00394 D42 2.07473 0.00001 -0.00188 -0.00010 -0.00198 2.07275 D43 2.10526 -0.00003 0.00051 -0.00047 0.00003 2.10529 D44 -2.08053 0.00000 -0.00027 -0.00031 -0.00058 -2.08111 D45 -0.00315 0.00001 -0.00109 -0.00018 -0.00127 -0.00442 D46 1.43263 -0.00008 0.00118 0.00068 0.00184 1.43446 D47 -0.67983 -0.00002 -0.00008 0.00133 0.00123 -0.67859 D48 -2.79843 -0.00002 0.00002 0.00149 0.00151 -2.79692 D49 0.95766 -0.00002 0.00122 -0.00027 0.00095 0.95861 D50 3.12150 -0.00001 -0.00028 0.00000 -0.00028 3.12122 D51 -1.05151 -0.00001 0.00171 -0.00027 0.00144 -1.05007 D52 -1.09257 0.00006 0.00279 -0.00010 0.00270 -1.08987 D53 -1.16045 -0.00004 0.00169 -0.00042 0.00126 -1.15918 D54 1.00339 -0.00004 0.00019 -0.00015 0.00004 1.00343 D55 3.11356 -0.00003 0.00218 -0.00042 0.00176 3.11532 D56 3.07250 0.00003 0.00326 -0.00025 0.00301 3.07552 D57 3.09324 -0.00009 0.00184 -0.00050 0.00132 3.09456 D58 -1.02611 -0.00009 0.00034 -0.00023 0.00010 -1.02601 D59 1.08407 -0.00008 0.00233 -0.00050 0.00182 1.08589 D60 1.04301 -0.00002 0.00341 -0.00033 0.00307 1.04608 D61 0.68298 0.00002 0.00098 -0.00090 0.00010 0.68308 D62 -1.42983 0.00004 0.00020 -0.00073 -0.00050 -1.43033 D63 2.80127 0.00001 0.00044 -0.00080 -0.00035 2.80092 D64 -0.97602 0.00004 -0.00088 -0.00008 -0.00096 -0.97698 D65 -3.02016 0.00003 -0.00116 -0.00019 -0.00133 -3.02149 D66 1.05251 0.00000 -0.00142 0.00014 -0.00129 1.05122 D67 -0.99162 -0.00001 -0.00170 0.00003 -0.00166 -0.99328 D68 -3.11061 -0.00002 -0.00044 0.00002 -0.00042 -3.11103 D69 1.12844 -0.00003 -0.00071 -0.00009 -0.00079 1.12765 D70 -0.74117 -0.00005 -0.00226 0.00056 -0.00175 -0.74291 D71 0.99667 0.00000 0.00363 0.00256 0.00623 1.00289 D72 0.74020 0.00002 0.00190 -0.00061 0.00133 0.74153 D73 -1.00271 0.00002 -0.00603 -0.00306 -0.00914 -1.01185 D74 2.59876 -0.00001 -0.00398 -0.00163 -0.00569 2.59306 D75 -2.59551 -0.00002 0.00508 0.00174 0.00690 -2.58861 D76 -1.59011 0.00002 -0.00353 -0.00127 -0.00488 -1.59499 D77 -0.50119 0.00001 0.00553 0.00211 0.00772 -0.49347 D78 0.50423 -0.00005 -0.00440 -0.00164 -0.00614 0.49809 D79 1.59315 -0.00006 0.00466 0.00173 0.00645 1.59960 D80 1.80761 -0.00006 -0.01072 -0.00426 -0.01495 1.79266 D81 -2.37869 0.00000 -0.00994 -0.00377 -0.01369 -2.39239 D82 -0.30793 0.00000 -0.01053 -0.00407 -0.01460 -0.32253 D83 -1.80703 0.00009 0.01274 0.00394 0.01666 -1.79037 D84 2.37937 0.00003 0.01162 0.00375 0.01536 2.39473 D85 0.30893 0.00002 0.01182 0.00400 0.01583 0.32476 D86 0.00104 -0.00002 0.00080 -0.00013 0.00067 0.00172 D87 2.12331 -0.00006 0.00129 -0.00026 0.00103 2.12433 D88 -2.13730 -0.00003 0.00049 -0.00043 0.00005 -2.13725 D89 -2.12108 0.00003 0.00135 0.00029 0.00164 -2.11944 D90 0.00118 0.00000 0.00183 0.00016 0.00199 0.00317 D91 2.02376 0.00003 0.00104 -0.00001 0.00102 2.02478 D92 2.13986 0.00001 0.00214 0.00024 0.00238 2.14224 D93 -2.02106 -0.00003 0.00262 0.00011 0.00273 -2.01834 D94 0.00152 0.00001 0.00182 -0.00007 0.00175 0.00327 D95 1.90384 -0.00001 -0.00753 -0.00242 -0.00994 1.89389 D96 -0.18604 -0.00001 -0.00811 -0.00236 -0.01047 -0.19651 D97 -2.26552 0.00005 -0.00765 -0.00227 -0.00992 -2.27544 D98 -1.90593 0.00001 0.00534 0.00246 0.00780 -1.89812 D99 0.18353 0.00000 0.00511 0.00247 0.00758 0.19110 D100 2.26186 0.00004 0.00539 0.00221 0.00759 2.26945 Item Value Threshold Converged? Maximum Force 0.000164 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.032837 0.001800 NO RMS Displacement 0.003655 0.001200 NO Predicted change in Energy=-4.076238D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.989835 0.668161 -0.697146 2 6 0 -1.989020 -0.671436 -0.696255 3 6 0 -0.772727 -1.296235 -0.044625 4 6 0 -0.687299 -0.775628 1.417449 5 6 0 -0.690024 0.778423 1.416157 6 6 0 -0.773531 1.294888 -0.047061 7 1 0 -2.791186 1.273524 -1.112642 8 1 0 -2.790265 -1.278246 -1.109888 9 1 0 -0.797490 -2.389795 -0.064655 10 1 0 -1.538508 -1.166947 1.983666 11 1 0 -1.544917 1.167235 1.978420 12 1 0 -0.797646 2.388435 -0.071448 13 1 0 0.211126 1.183445 1.888210 14 1 0 0.217412 -1.176162 1.886221 15 6 0 2.316697 0.002703 0.306687 16 6 0 0.457720 0.775969 -0.835495 17 6 0 0.459036 -0.778776 -0.832777 18 1 0 2.198596 0.006531 1.402844 19 1 0 0.437193 1.182830 -1.850955 20 1 0 0.442414 -1.188588 -1.847261 21 1 0 3.384733 0.001933 0.056244 22 8 0 1.711117 -1.144793 -0.251824 23 8 0 1.711180 1.146063 -0.259876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339598 0.000000 3 C 2.401247 1.514716 0.000000 4 C 2.872741 2.484568 1.554346 0.000000 5 C 2.483488 2.872589 2.538687 1.554054 0.000000 6 C 1.514857 2.401103 2.591124 2.537570 1.553935 7 H 1.086860 2.144695 3.437804 3.876432 3.324880 8 H 2.144655 1.086878 2.281572 3.326037 3.875797 9 H 3.342578 2.184358 1.094024 2.194154 3.498851 10 H 3.279950 2.762330 2.171889 1.094664 2.196920 11 H 2.757839 3.275946 3.279889 2.196568 1.094603 12 H 2.184526 3.342539 3.684852 3.498612 2.194696 13 H 3.434212 3.867904 3.294333 2.206071 1.094965 14 H 3.866167 3.433987 2.173237 1.094841 2.205630 15 C 4.471771 4.472086 3.369748 3.295995 3.297429 16 C 2.453831 2.846208 2.536435 2.965514 2.527302 17 C 2.847629 2.454208 1.551188 2.525393 2.966970 18 H 4.731878 4.733073 3.552622 2.990046 2.990004 19 H 2.736170 3.264682 3.297347 3.972720 3.479682 20 H 3.268962 2.739367 2.176614 3.479241 3.975103 21 H 5.467854 5.467805 4.356591 4.363361 4.365311 22 O 4.145137 3.756674 2.497068 2.945362 3.499486 23 O 3.757274 4.145505 3.490121 3.501288 2.951276 6 7 8 9 10 6 C 0.000000 7 H 2.281853 0.000000 8 H 3.437708 2.551772 0.000000 9 H 3.684803 4.300350 2.509822 0.000000 10 H 3.281718 4.136692 3.339065 2.498016 0.000000 11 H 2.171152 3.334538 4.131454 4.169564 2.334197 12 H 1.094085 2.510241 4.300399 4.778235 4.172902 13 H 2.174222 4.245834 4.904780 4.195120 2.931668 14 H 3.290233 4.903651 4.246552 2.511742 1.758646 15 C 3.368143 5.451601 5.452392 3.944629 4.363823 16 C 1.551413 3.298448 3.852855 3.491677 3.963271 17 C 2.537055 3.854115 3.299123 2.182716 3.474652 18 H 3.549032 5.729822 5.731772 4.107610 3.959843 19 H 2.175419 3.312969 4.125841 4.180784 4.912145 20 H 3.299529 4.130112 3.316922 2.481520 4.312832 21 H 4.355865 6.412894 6.413214 4.819332 5.414752 22 O 3.488186 5.182663 4.584379 2.806808 3.944360 23 O 2.498245 4.584185 5.182934 4.339796 4.576459 11 12 13 14 15 11 H 0.000000 12 H 2.500340 0.000000 13 H 1.758434 2.511948 0.000000 14 H 2.933566 4.191558 2.359616 0.000000 15 C 4.366107 3.941299 2.885965 2.879522 0.000000 16 C 3.475882 2.181687 2.765034 3.358020 2.314804 17 C 3.963030 3.491432 3.363858 2.758486 2.315166 18 H 3.961365 4.101765 2.360242 2.357437 1.102508 19 H 4.311974 2.478903 3.745993 4.424888 3.095263 20 H 4.912760 4.181668 4.431001 3.740276 3.093800 21 H 5.417946 4.817052 3.850175 3.843000 1.097006 22 O 4.573972 4.337064 3.500059 2.608329 1.412589 23 O 3.951277 2.805923 2.620273 3.497114 1.412415 16 17 18 19 20 16 C 0.000000 17 C 1.554748 0.000000 18 H 2.938171 2.939520 0.000000 19 H 1.094128 2.210217 3.882452 0.000000 20 H 2.209839 1.094258 3.882739 2.371426 0.000000 21 H 3.156222 3.155878 1.794512 3.704040 3.701068 22 O 2.366644 1.428000 2.073912 3.098052 2.038858 23 O 1.428100 2.366661 2.073824 2.038609 3.095182 21 22 23 21 H 0.000000 22 O 2.052042 0.000000 23 O 2.051766 2.290869 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 2.017917 -0.671327 -0.670249 2 6 0 2.017987 0.668268 -0.673070 3 6 0 0.798111 1.295659 -0.030692 4 6 0 0.703318 0.779161 1.432262 5 6 0 0.705018 -0.774889 1.435288 6 6 0 0.797208 -1.295461 -0.025951 7 1 0 2.821414 -1.278358 -1.079113 8 1 0 2.822172 1.273410 -1.083428 9 1 0 0.823724 2.389143 -0.053596 10 1 0 1.551277 1.171498 2.002637 11 1 0 1.556167 -1.162694 2.003891 12 1 0 0.820747 -2.389087 -0.047162 13 1 0 -0.199297 -1.178017 1.902889 14 1 0 -0.204002 1.181579 1.894331 15 6 0 -2.294284 -0.000300 0.305139 16 6 0 -0.428809 -0.777932 -0.823403 17 6 0 -0.429108 0.776815 -0.824996 18 1 0 -2.182951 -0.001165 1.402011 19 1 0 -0.402288 -1.187619 -1.837587 20 1 0 -0.405955 1.183802 -1.840488 21 1 0 -3.360753 0.000467 0.048107 22 8 0 -1.684507 1.145251 -0.252798 23 8 0 -1.686043 -1.145617 -0.254510 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0112991 1.1801374 1.0813905 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 676.7373197452 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: "\\icnas2.cc.ic.ac.uk\gcw114\Desktop\2017comlab\exercise 2\exo_PS_opt_B3LYP_01_ex2_3001.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000327 -0.000228 0.000004 Ang= 0.05 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=164757679. 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) = -500.584872831 A.U. after 9 cycles NFock= 9 Conv=0.74D-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 0.000220822 -0.000077319 -0.000049985 2 6 0.000041415 0.000061671 0.000099067 3 6 -0.000059540 0.000143126 0.000041609 4 6 -0.000249201 -0.000366818 0.000079535 5 6 -0.000167777 0.000255042 0.000069013 6 6 -0.000063856 0.000038592 -0.000233589 7 1 -0.000034796 0.000017914 0.000049326 8 1 -0.000011712 -0.000007887 0.000009001 9 1 0.000089842 -0.000009987 -0.000086666 10 1 0.000047957 0.000026043 0.000001360 11 1 0.000024158 0.000020679 0.000027324 12 1 -0.000004960 -0.000013626 0.000030148 13 1 0.000160562 -0.000288360 -0.000182413 14 1 0.000134849 0.000224155 -0.000084571 15 6 0.000185484 -0.000004692 0.000075054 16 6 0.000057686 0.000041598 0.000320505 17 6 0.000075582 0.000023039 0.000148534 18 1 -0.000190221 -0.000024058 0.000018954 19 1 -0.000004117 -0.000020922 -0.000148247 20 1 -0.000075431 -0.000035448 -0.000065439 21 1 -0.000017455 -0.000000059 -0.000002533 22 8 0.000000358 0.000040496 -0.000060560 23 8 -0.000159649 -0.000043178 -0.000055428 ------------------------------------------------------------------- Cartesian Forces: Max 0.000366818 RMS 0.000119537 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000135311 RMS 0.000037526 Search for a local minimum. Step number 19 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 10 11 12 13 14 15 16 17 18 19 DE= -8.15D-06 DEPred=-4.08D-06 R= 2.00D+00 TightC=F SS= 1.41D+00 RLast= 6.94D-02 DXNew= 3.0218D+00 2.0820D-01 Trust test= 2.00D+00 RLast= 6.94D-02 DXMaxT set to 1.80D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 1 1 0 Eigenvalues --- 0.00129 0.00900 0.01168 0.01809 0.02072 Eigenvalues --- 0.02176 0.02257 0.02482 0.02765 0.03227 Eigenvalues --- 0.03456 0.03880 0.04241 0.04442 0.04637 Eigenvalues --- 0.04936 0.05229 0.05347 0.05555 0.05665 Eigenvalues --- 0.05797 0.05950 0.06159 0.06553 0.06900 Eigenvalues --- 0.07262 0.07362 0.08121 0.08342 0.08640 Eigenvalues --- 0.08686 0.10175 0.10877 0.12701 0.14050 Eigenvalues --- 0.15967 0.16016 0.16091 0.18710 0.19613 Eigenvalues --- 0.21795 0.25232 0.26717 0.27037 0.29717 Eigenvalues --- 0.31029 0.31428 0.32444 0.32585 0.32632 Eigenvalues --- 0.33586 0.34129 0.34772 0.34840 0.35353 Eigenvalues --- 0.35361 0.37321 0.37774 0.39208 0.41381 Eigenvalues --- 0.42730 0.44938 0.50551 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-8.34398565D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.42858 -2.44882 0.43546 0.95657 -0.37180 Iteration 1 RMS(Cart)= 0.00249622 RMS(Int)= 0.00001981 Iteration 2 RMS(Cart)= 0.00000892 RMS(Int)= 0.00001767 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001767 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53147 -0.00003 -0.00040 0.00038 -0.00003 2.53144 R2 2.86267 -0.00014 -0.00005 -0.00009 -0.00015 2.86251 R3 2.05387 0.00002 0.00004 0.00002 0.00006 2.05393 R4 2.86240 -0.00006 0.00006 -0.00006 0.00000 2.86239 R5 2.05390 0.00001 0.00001 0.00001 0.00003 2.05393 R6 2.93729 -0.00007 -0.00037 -0.00011 -0.00048 2.93681 R7 2.06741 0.00001 0.00001 0.00002 0.00002 2.06743 R8 2.93132 -0.00004 0.00021 -0.00009 0.00013 2.93145 R9 2.93674 0.00008 0.00016 0.00039 0.00059 2.93733 R10 2.06862 -0.00005 -0.00010 -0.00005 -0.00016 2.06846 R11 2.06895 -0.00002 -0.00008 0.00001 -0.00004 2.06891 R12 2.93651 0.00000 -0.00014 0.00012 0.00000 2.93652 R13 2.06850 0.00000 -0.00008 0.00004 -0.00004 2.06846 R14 2.06918 -0.00007 -0.00016 0.00002 -0.00010 2.06908 R15 2.06752 -0.00001 -0.00011 0.00007 -0.00004 2.06749 R16 2.93175 -0.00008 0.00024 -0.00047 -0.00022 2.93153 R17 4.11095 0.00001 0.00025 -0.00039 -0.00014 4.11080 R18 4.46021 -0.00012 -0.02145 -0.00519 -0.02666 4.43355 R19 4.45491 -0.00008 -0.02060 -0.00429 -0.02492 4.42999 R20 2.08344 -0.00003 -0.00024 0.00004 -0.00022 2.08321 R21 2.07304 -0.00002 -0.00033 -0.00001 -0.00033 2.07271 R22 2.66941 -0.00001 0.00012 -0.00014 -0.00001 2.66939 R23 2.66908 0.00004 0.00018 0.00008 0.00025 2.66933 R24 2.93805 -0.00003 0.00075 -0.00015 0.00061 2.93866 R25 2.06760 0.00012 0.00022 0.00006 0.00027 2.06787 R26 2.69872 -0.00009 -0.00065 0.00013 -0.00053 2.69818 R27 2.06785 0.00008 0.00003 0.00002 0.00005 2.06790 R28 2.69853 0.00000 0.00002 0.00005 0.00006 2.69859 A1 1.99648 0.00002 0.00026 -0.00006 0.00020 1.99668 A2 2.16239 0.00000 0.00003 0.00000 0.00003 2.16242 A3 2.12424 -0.00002 -0.00030 0.00006 -0.00024 2.12400 A4 1.99683 0.00001 0.00004 0.00001 0.00005 1.99688 A5 2.16229 0.00000 0.00033 -0.00018 0.00014 2.16243 A6 2.12397 -0.00001 -0.00035 0.00017 -0.00019 2.12378 A7 1.88666 -0.00002 -0.00014 -0.00005 -0.00019 1.88646 A8 1.96737 0.00003 0.00004 0.00016 0.00019 1.96756 A9 1.85610 0.00000 -0.00049 0.00019 -0.00031 1.85579 A10 1.93185 0.00001 0.00066 -0.00002 0.00063 1.93248 A11 1.89923 0.00003 0.00068 -0.00015 0.00055 1.89977 A12 1.91997 -0.00006 -0.00075 -0.00013 -0.00087 1.91909 A13 1.91140 -0.00005 -0.00018 -0.00015 -0.00034 1.91106 A14 1.90083 0.00005 0.00093 0.00003 0.00096 1.90179 A15 1.90248 0.00001 0.00047 -0.00038 0.00008 1.90256 A16 1.93536 0.00002 0.00085 0.00005 0.00090 1.93626 A17 1.94727 -0.00005 -0.00251 0.00025 -0.00223 1.94504 A18 1.86535 0.00002 0.00053 0.00020 0.00072 1.86607 A19 1.91053 0.00002 0.00032 0.00007 0.00039 1.91092 A20 1.93494 0.00001 0.00093 0.00006 0.00099 1.93593 A21 1.94775 -0.00007 -0.00234 0.00002 -0.00230 1.94546 A22 1.90038 0.00001 0.00074 0.00004 0.00078 1.90116 A23 1.90417 -0.00001 -0.00014 -0.00035 -0.00049 1.90368 A24 1.86495 0.00004 0.00053 0.00015 0.00067 1.86562 A25 1.88571 -0.00004 -0.00001 -0.00007 -0.00008 1.88563 A26 1.96736 0.00003 0.00008 0.00001 0.00009 1.96746 A27 1.85537 0.00002 -0.00051 0.00021 -0.00031 1.85506 A28 1.64055 -0.00001 -0.00115 0.00040 -0.00076 1.63979 A29 1.93304 0.00000 -0.00059 0.00024 -0.00036 1.93268 A30 1.90151 -0.00002 0.00025 -0.00020 0.00006 1.90157 A31 2.39467 0.00001 0.00036 -0.00015 0.00022 2.39488 A32 1.91823 0.00000 0.00077 -0.00019 0.00058 1.91881 A33 1.61608 0.00001 0.00136 -0.00042 0.00094 1.61702 A34 2.00415 0.00011 0.00129 0.00000 0.00129 2.00544 A35 2.00769 0.00007 0.00087 -0.00041 0.00047 2.00816 A36 1.90845 0.00003 0.00095 0.00006 0.00103 1.90948 A37 1.92837 -0.00001 -0.00031 -0.00007 -0.00040 1.92797 A38 1.92846 0.00000 0.00022 -0.00023 -0.00005 1.92841 A39 1.90344 0.00001 0.00035 -0.00013 0.00021 1.90366 A40 1.90327 0.00002 -0.00038 0.00047 0.00009 1.90336 A41 1.89147 -0.00005 -0.00083 -0.00009 -0.00089 1.89058 A42 1.91162 0.00001 -0.00027 0.00011 -0.00016 1.91146 A43 1.98784 0.00003 0.00109 -0.00007 0.00101 1.98885 A44 1.95357 -0.00006 -0.00111 0.00040 -0.00071 1.95287 A45 1.83144 -0.00001 -0.00019 -0.00017 -0.00034 1.83110 A46 1.86940 0.00003 0.00055 -0.00026 0.00029 1.86969 A47 1.91113 0.00000 0.00008 0.00008 0.00016 1.91129 A48 1.91140 -0.00003 -0.00066 -0.00013 -0.00079 1.91061 A49 1.98673 0.00001 0.00087 0.00020 0.00106 1.98779 A50 1.95290 -0.00001 0.00023 -0.00007 0.00016 1.95306 A51 1.83151 0.00001 -0.00045 0.00014 -0.00030 1.83120 A52 1.86973 0.00001 -0.00004 -0.00021 -0.00025 1.86948 A53 1.04758 -0.00002 0.00313 0.00147 0.00459 1.05217 A54 1.87171 -0.00001 0.00571 0.00096 0.00667 1.87838 A55 1.86726 0.00002 0.00638 0.00108 0.00752 1.87478 A56 1.90554 0.00000 -0.00086 -0.00026 -0.00110 1.90444 A57 1.90517 0.00004 -0.00077 -0.00010 -0.00083 1.90434 D1 0.00072 0.00000 -0.00068 -0.00004 -0.00072 0.00000 D2 3.12737 0.00003 0.00044 -0.00030 0.00015 3.12752 D3 -3.12802 0.00001 -0.00010 0.00025 0.00015 -3.12787 D4 -0.00136 0.00004 0.00102 0.00000 0.00102 -0.00035 D5 -1.00953 0.00001 0.00086 0.00003 0.00088 -1.00864 D6 3.13187 0.00001 0.00155 -0.00022 0.00133 3.13320 D7 1.02928 -0.00003 0.00089 -0.00013 0.00076 1.03004 D8 1.48254 0.00000 0.00055 0.00007 0.00062 1.48316 D9 2.11952 0.00000 0.00030 -0.00025 0.00004 2.11956 D10 -0.02227 -0.00001 0.00100 -0.00051 0.00049 -0.02178 D11 -2.12486 -0.00004 0.00033 -0.00041 -0.00008 -2.12494 D12 -1.67160 -0.00001 0.00000 -0.00022 -0.00022 -1.67182 D13 1.00687 0.00006 0.00059 0.00026 0.00086 1.00773 D14 -3.13536 0.00008 0.00135 0.00030 0.00164 -3.13371 D15 -1.03013 0.00003 0.00012 0.00036 0.00048 -1.02965 D16 -2.12015 0.00003 -0.00051 0.00051 0.00001 -2.12014 D17 0.02081 0.00006 0.00025 0.00055 0.00079 0.02160 D18 2.12604 0.00001 -0.00098 0.00061 -0.00037 2.12567 D19 -0.95428 -0.00001 -0.00022 -0.00022 -0.00044 -0.95471 D20 1.16485 0.00002 0.00130 -0.00024 0.00105 1.16591 D21 -3.08910 0.00008 0.00270 -0.00020 0.00248 -3.08662 D22 -3.11677 -0.00005 -0.00059 -0.00036 -0.00095 -3.11772 D23 -0.99764 -0.00003 0.00092 -0.00038 0.00054 -0.99710 D24 1.03159 0.00004 0.00232 -0.00034 0.00197 1.03356 D25 1.05458 -0.00001 -0.00051 -0.00010 -0.00062 1.05396 D26 -3.10948 0.00002 0.00100 -0.00012 0.00087 -3.10860 D27 -1.08025 0.00008 0.00240 -0.00008 0.00230 -1.07794 D28 0.97464 -0.00003 0.00040 -0.00029 0.00010 0.97475 D29 -1.17276 0.00000 0.00049 -0.00017 0.00032 -1.17244 D30 3.01821 -0.00001 0.00043 0.00006 0.00049 3.01870 D31 -1.05393 -0.00002 0.00048 -0.00025 0.00022 -1.05371 D32 3.08185 0.00000 0.00057 -0.00013 0.00044 3.08229 D33 0.98963 0.00000 0.00052 0.00009 0.00061 0.99024 D34 3.11015 -0.00002 -0.00029 -0.00006 -0.00036 3.10979 D35 0.96275 0.00000 -0.00020 0.00006 -0.00014 0.96260 D36 -1.12947 0.00000 -0.00026 0.00029 0.00003 -1.12944 D37 -0.00256 0.00001 0.00029 0.00014 0.00044 -0.00212 D38 2.09423 0.00005 0.00201 0.00028 0.00228 2.09651 D39 -2.11226 0.00006 0.00176 0.00052 0.00228 -2.10998 D40 -2.10073 -0.00003 -0.00128 0.00018 -0.00110 -2.10183 D41 -0.00394 0.00000 0.00044 0.00031 0.00075 -0.00320 D42 2.07275 0.00001 0.00019 0.00055 0.00074 2.07349 D43 2.10529 -0.00004 -0.00087 -0.00027 -0.00113 2.10416 D44 -2.08111 -0.00001 0.00085 -0.00014 0.00071 -2.08040 D45 -0.00442 0.00000 0.00060 0.00010 0.00071 -0.00371 D46 1.43446 -0.00007 -0.00095 0.00093 -0.00001 1.43446 D47 -0.67859 0.00002 0.00057 0.00121 0.00179 -0.67680 D48 -2.79692 0.00001 0.00068 0.00087 0.00156 -2.79537 D49 0.95861 0.00000 -0.00058 -0.00002 -0.00060 0.95801 D50 3.12122 0.00002 -0.00086 0.00010 -0.00077 3.12046 D51 -1.05007 0.00000 -0.00010 -0.00013 -0.00023 -1.05030 D52 -1.08987 0.00005 0.00111 -0.00048 0.00062 -1.08925 D53 -1.15918 -0.00004 -0.00238 -0.00017 -0.00254 -1.16173 D54 1.00343 -0.00002 -0.00266 -0.00005 -0.00271 1.00072 D55 3.11532 -0.00003 -0.00190 -0.00027 -0.00217 3.11315 D56 3.07552 0.00001 -0.00070 -0.00062 -0.00132 3.07420 D57 3.09456 -0.00008 -0.00335 -0.00017 -0.00350 3.09106 D58 -1.02601 -0.00006 -0.00363 -0.00005 -0.00367 -1.02968 D59 1.08589 -0.00008 -0.00287 -0.00027 -0.00314 1.08275 D60 1.04608 -0.00003 -0.00167 -0.00062 -0.00228 1.04380 D61 0.68308 -0.00001 -0.00119 -0.00105 -0.00225 0.68083 D62 -1.43033 0.00002 -0.00001 -0.00092 -0.00094 -1.43127 D63 2.80092 -0.00001 -0.00110 -0.00086 -0.00197 2.79895 D64 -0.97698 0.00004 0.00002 0.00001 0.00002 -0.97696 D65 -3.02149 0.00002 -0.00024 0.00019 -0.00007 -3.02156 D66 1.05122 0.00000 -0.00014 -0.00006 -0.00019 1.05103 D67 -0.99328 -0.00002 -0.00040 0.00012 -0.00029 -0.99357 D68 -3.11103 -0.00001 -0.00022 -0.00002 -0.00023 -3.11126 D69 1.12765 -0.00003 -0.00048 0.00016 -0.00033 1.12732 D70 -0.74291 -0.00001 -0.00060 0.00086 0.00031 -0.74260 D71 1.00289 0.00001 0.00472 0.00193 0.00661 1.00950 D72 0.74153 -0.00001 0.00086 -0.00102 -0.00020 0.74133 D73 -1.01185 0.00001 -0.00319 -0.00187 -0.00502 -1.01686 D74 2.59306 0.00001 -0.00351 -0.00073 -0.00418 2.58888 D75 -2.58861 -0.00002 0.00229 0.00122 0.00344 -2.58517 D76 -1.59499 0.00003 -0.00268 -0.00090 -0.00352 -1.59850 D77 -0.49347 0.00001 0.00312 0.00105 0.00411 -0.48937 D78 0.49809 -0.00003 -0.00378 -0.00121 -0.00492 0.49317 D79 1.59960 -0.00005 0.00202 0.00074 0.00271 1.60231 D80 1.79266 -0.00004 -0.00834 -0.00181 -0.01018 1.78248 D81 -2.39239 0.00000 -0.00715 -0.00186 -0.00902 -2.40141 D82 -0.32253 0.00000 -0.00788 -0.00143 -0.00930 -0.33183 D83 -1.79037 0.00005 0.00858 0.00151 0.01011 -1.78027 D84 2.39473 0.00000 0.00752 0.00127 0.00881 2.40354 D85 0.32476 0.00001 0.00780 0.00122 0.00901 0.33377 D86 0.00172 -0.00002 -0.00038 0.00013 -0.00025 0.00147 D87 2.12433 -0.00006 -0.00101 -0.00003 -0.00103 2.12330 D88 -2.13725 -0.00004 -0.00119 -0.00023 -0.00142 -2.13867 D89 -2.11944 0.00002 0.00066 -0.00019 0.00047 -2.11897 D90 0.00317 -0.00002 0.00003 -0.00035 -0.00032 0.00286 D91 2.02478 0.00000 -0.00015 -0.00055 -0.00070 2.02408 D92 2.14224 0.00001 0.00066 0.00001 0.00067 2.14290 D93 -2.01834 -0.00002 0.00003 -0.00015 -0.00012 -2.01845 D94 0.00327 -0.00001 -0.00016 -0.00035 -0.00050 0.00277 D95 1.89389 0.00003 -0.00439 -0.00051 -0.00490 1.88899 D96 -0.19651 0.00000 -0.00454 -0.00049 -0.00504 -0.20155 D97 -2.27544 0.00005 -0.00344 -0.00075 -0.00420 -2.27964 D98 -1.89812 0.00000 0.00451 0.00078 0.00529 -1.89283 D99 0.19110 0.00002 0.00480 0.00108 0.00588 0.19698 D100 2.26945 0.00002 0.00483 0.00097 0.00579 2.27524 Item Value Threshold Converged? Maximum Force 0.000135 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.021900 0.001800 NO RMS Displacement 0.002498 0.001200 NO Predicted change in Energy=-2.907431D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.989303 0.668144 -0.696993 2 6 0 -1.988801 -0.671435 -0.695473 3 6 0 -0.772163 -1.296285 -0.044540 4 6 0 -0.686392 -0.775947 1.417342 5 6 0 -0.688740 0.778418 1.415692 6 6 0 -0.772974 1.295134 -0.047398 7 1 0 -2.790916 1.273543 -1.112019 8 1 0 -2.790094 -1.278390 -1.108840 9 1 0 -0.796280 -2.389856 -0.065425 10 1 0 -1.536382 -1.167815 1.984849 11 1 0 -1.541827 1.168579 1.979715 12 1 0 -0.797576 2.388665 -0.071170 13 1 0 0.214432 1.180970 1.885864 14 1 0 0.219800 -1.174309 1.885048 15 6 0 2.314002 0.002747 0.308123 16 6 0 0.457723 0.776372 -0.836570 17 6 0 0.458930 -0.778695 -0.833785 18 1 0 2.187007 0.006106 1.403168 19 1 0 0.435852 1.182525 -1.852439 20 1 0 0.440595 -1.188721 -1.848180 21 1 0 3.383618 0.002292 0.065306 22 8 0 1.712302 -1.144368 -0.255323 23 8 0 1.711964 1.145858 -0.262965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339580 0.000000 3 C 2.401272 1.514714 0.000000 4 C 2.872872 2.484185 1.554093 0.000000 5 C 2.483358 2.872151 2.538431 1.554368 0.000000 6 C 1.514777 2.401172 2.591420 2.538176 1.553938 7 H 1.086894 2.144724 3.437862 3.876480 3.324698 8 H 2.144732 1.086894 2.281469 3.325598 3.875488 9 H 3.342686 2.184499 1.094037 2.194396 3.499034 10 H 3.281488 2.763186 2.172315 1.094581 2.197786 11 H 2.759608 3.277509 3.281089 2.197547 1.094580 12 H 2.184505 3.342601 3.685134 3.498972 2.194425 13 H 3.433743 3.866385 3.291902 2.204659 1.094910 14 H 3.865451 3.433640 2.173057 1.094817 2.204288 15 C 4.468943 4.469433 3.366938 3.292279 3.293150 16 C 2.453392 2.846319 2.536895 2.966279 2.527264 17 C 2.847087 2.453981 1.551257 2.525736 2.966799 18 H 4.721286 4.722364 3.542424 2.977958 2.977674 19 H 2.735146 3.264151 3.297318 3.973225 3.479755 20 H 3.267657 2.738299 2.176114 3.479097 3.974657 21 H 5.467426 5.467684 4.355328 4.358743 4.360047 22 O 4.145137 3.757068 2.498015 2.947419 3.500629 23 O 3.757123 4.145512 3.490367 3.502696 2.952335 6 7 8 9 10 6 C 0.000000 7 H 2.281661 0.000000 8 H 3.437798 2.551935 0.000000 9 H 3.685108 4.300515 2.509854 0.000000 10 H 3.283129 4.138197 3.339900 2.498951 0.000000 11 H 2.171713 3.336175 4.133400 4.171438 2.336406 12 H 1.094066 2.510034 4.300485 4.778525 4.173919 13 H 2.173822 4.245937 4.903455 4.192835 2.931201 14 H 3.289087 4.902938 4.246606 2.512831 1.759028 15 C 3.365424 5.449029 5.449852 3.941820 4.359712 16 C 1.551297 3.297986 3.852855 3.491732 3.964432 17 C 2.537077 3.853648 3.298713 2.182148 3.475253 18 H 3.539381 5.719465 5.721158 4.098464 3.947160 19 H 2.175343 3.311879 4.125018 4.180130 4.913104 20 H 3.299258 4.128843 3.315421 2.480081 4.312886 21 H 4.354468 6.413037 6.413539 4.817781 5.409270 22 O 3.488696 5.182587 4.584542 2.807185 3.946248 23 O 2.498733 4.584008 5.182760 4.339538 4.577937 11 12 13 14 15 11 H 0.000000 12 H 2.499730 0.000000 13 H 1.758808 2.512502 0.000000 14 H 2.932817 4.190063 2.355285 0.000000 15 C 4.361284 3.939338 2.878484 2.873645 0.000000 16 C 3.476131 2.181995 2.763066 3.356928 2.313998 17 C 3.963671 3.491784 3.361034 2.757851 2.314281 18 H 3.948158 4.093653 2.346136 2.344247 1.102389 19 H 4.312403 2.479725 3.744855 4.423817 3.096345 20 H 4.913211 4.181928 4.428280 3.739780 3.094979 21 H 5.411580 4.816200 3.840241 3.834788 1.096831 22 O 4.575421 4.337709 3.497927 2.609530 1.412582 23 O 3.951871 2.806981 2.619408 3.496239 1.412549 16 17 18 19 20 16 C 0.000000 17 C 1.555070 0.000000 18 H 2.932602 2.933619 0.000000 19 H 1.094272 2.210108 3.879366 0.000000 20 H 2.210258 1.094283 3.879282 2.371255 0.000000 21 H 3.158075 3.157864 1.794928 3.709450 3.706930 22 O 2.366656 1.428032 2.073530 3.097505 2.038726 23 O 1.427817 2.366397 2.073812 2.038684 3.095084 21 22 23 21 H 0.000000 22 O 2.052055 0.000000 23 O 2.051812 2.290239 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 2.017339 -0.671726 -0.669904 2 6 0 2.017786 0.667851 -0.672807 3 6 0 0.797845 1.295695 -0.031003 4 6 0 0.703233 0.780250 1.432066 5 6 0 0.704477 -0.774114 1.435559 6 6 0 0.796818 -1.295719 -0.025305 7 1 0 2.820910 -1.279051 -1.078276 8 1 0 2.821895 1.272878 -1.083523 9 1 0 0.822865 2.389174 -0.055356 10 1 0 1.550200 1.173399 2.003195 11 1 0 1.554003 -1.163003 2.005802 12 1 0 0.820774 -2.389339 -0.045326 13 1 0 -0.201691 -1.174480 1.901813 14 1 0 -0.205369 1.180786 1.893194 15 6 0 -2.291241 -0.000015 0.308049 16 6 0 -0.428914 -0.778710 -0.823305 17 6 0 -0.429025 0.776358 -0.825658 18 1 0 -2.170595 0.000155 1.403817 19 1 0 -0.401448 -1.188233 -1.837685 20 1 0 -0.404519 1.183017 -1.841278 21 1 0 -3.359431 0.000382 0.059036 22 8 0 -1.685466 1.144813 -0.255681 23 8 0 -1.686722 -1.145426 -0.255764 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0108088 1.1805555 1.0819105 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 676.7916523126 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= 7.27D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcw114\Desktop\2017comlab\exercise 2\exo_PS_opt_B3LYP_01_ex2_3001.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000271 -0.000030 0.000016 Ang= 0.03 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=164757679. 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) = -500.584878667 A.U. after 9 cycles NFock= 9 Conv=0.49D-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 0.000086320 -0.000018350 0.000005653 2 6 0.000062823 -0.000003667 0.000027378 3 6 -0.000043773 0.000090772 -0.000033390 4 6 -0.000065139 -0.000083464 0.000044804 5 6 -0.000023766 0.000066121 0.000072754 6 6 -0.000123906 -0.000025267 -0.000139341 7 1 -0.000021916 -0.000009681 0.000033087 8 1 -0.000020894 0.000016939 0.000018432 9 1 0.000027390 -0.000007611 -0.000027868 10 1 0.000005888 0.000031623 0.000000533 11 1 0.000007007 -0.000011150 0.000009078 12 1 0.000021624 -0.000004700 -0.000017474 13 1 0.000073528 -0.000093580 -0.000104051 14 1 0.000045620 0.000036973 -0.000035668 15 6 -0.000030528 0.000003930 0.000003703 16 6 -0.000036395 -0.000122237 0.000075294 17 6 0.000014990 0.000068928 0.000083912 18 1 -0.000027400 0.000015839 0.000085070 19 1 0.000054073 0.000011861 -0.000027421 20 1 -0.000019944 -0.000001879 -0.000033756 21 1 -0.000005998 -0.000001066 -0.000005450 22 8 -0.000002781 0.000013515 -0.000066409 23 8 0.000023177 0.000026151 0.000031131 ------------------------------------------------------------------- Cartesian Forces: Max 0.000139341 RMS 0.000050236 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000086775 RMS 0.000017899 Search for a local minimum. Step number 20 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 10 11 12 13 14 15 16 17 18 19 20 DE= -5.84D-06 DEPred=-2.91D-07 R= 2.01D+01 TightC=F SS= 1.41D+00 RLast= 4.97D-02 DXNew= 3.0218D+00 1.4900D-01 Trust test= 2.01D+01 RLast= 4.97D-02 DXMaxT set to 1.80D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 1 1 0 Eigenvalues --- 0.00138 0.00786 0.01093 0.01797 0.01840 Eigenvalues --- 0.02118 0.02299 0.02560 0.02751 0.03195 Eigenvalues --- 0.03443 0.03798 0.04112 0.04458 0.04639 Eigenvalues --- 0.04888 0.05085 0.05352 0.05498 0.05645 Eigenvalues --- 0.05739 0.05817 0.06105 0.06396 0.06882 Eigenvalues --- 0.07217 0.07335 0.07526 0.08219 0.08604 Eigenvalues --- 0.08734 0.09702 0.10727 0.12740 0.13946 Eigenvalues --- 0.15838 0.15993 0.16248 0.18716 0.19605 Eigenvalues --- 0.21761 0.25193 0.26612 0.26980 0.29851 Eigenvalues --- 0.30438 0.31343 0.32454 0.32581 0.32617 Eigenvalues --- 0.33411 0.34093 0.34771 0.34839 0.35347 Eigenvalues --- 0.35358 0.37212 0.37696 0.39303 0.41264 Eigenvalues --- 0.42605 0.43401 0.50583 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-2.19143310D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.50185 -0.53312 -0.45302 0.71531 -0.23102 Iteration 1 RMS(Cart)= 0.00096736 RMS(Int)= 0.00000539 Iteration 2 RMS(Cart)= 0.00000110 RMS(Int)= 0.00000524 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000524 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53144 -0.00004 -0.00016 0.00003 -0.00013 2.53131 R2 2.86251 -0.00008 -0.00020 -0.00004 -0.00024 2.86227 R3 2.05393 0.00000 0.00003 -0.00002 0.00001 2.05394 R4 2.86239 -0.00006 -0.00013 -0.00008 -0.00021 2.86218 R5 2.05393 0.00000 -0.00001 0.00001 0.00000 2.05393 R6 2.93681 0.00000 -0.00022 0.00010 -0.00012 2.93669 R7 2.06743 0.00001 0.00003 0.00000 0.00004 2.06747 R8 2.93145 -0.00001 0.00016 -0.00008 0.00008 2.93153 R9 2.93733 -0.00001 0.00032 -0.00010 0.00023 2.93756 R10 2.06846 -0.00002 -0.00011 0.00000 -0.00011 2.06834 R11 2.06891 0.00001 -0.00004 0.00000 -0.00004 2.06887 R12 2.93652 0.00003 0.00008 0.00005 0.00014 2.93666 R13 2.06846 0.00000 -0.00005 -0.00001 -0.00006 2.06840 R14 2.06908 -0.00002 -0.00003 -0.00007 -0.00009 2.06899 R15 2.06749 0.00000 -0.00001 -0.00001 -0.00002 2.06747 R16 2.93153 -0.00002 -0.00007 -0.00002 -0.00010 2.93143 R17 4.11080 0.00001 0.00008 0.00023 0.00031 4.11111 R18 4.43355 -0.00006 -0.00771 -0.00266 -0.01037 4.42318 R19 4.42999 -0.00003 -0.00640 -0.00203 -0.00844 4.42155 R20 2.08321 0.00002 -0.00002 0.00010 0.00007 2.08329 R21 2.07271 0.00000 -0.00009 -0.00001 -0.00010 2.07261 R22 2.66939 0.00001 0.00000 0.00003 0.00003 2.66943 R23 2.66933 -0.00001 0.00009 -0.00004 0.00005 2.66938 R24 2.93866 -0.00009 -0.00009 -0.00006 -0.00015 2.93850 R25 2.06787 0.00003 0.00028 -0.00011 0.00016 2.06804 R26 2.69818 0.00003 -0.00018 0.00017 -0.00002 2.69816 R27 2.06790 0.00003 0.00015 -0.00005 0.00009 2.06799 R28 2.69859 -0.00002 -0.00008 0.00002 -0.00007 2.69852 A1 1.99668 0.00001 0.00009 0.00002 0.00012 1.99680 A2 2.16242 -0.00001 -0.00006 -0.00006 -0.00012 2.16230 A3 2.12400 0.00001 -0.00004 0.00004 -0.00001 2.12399 A4 1.99688 0.00001 -0.00001 -0.00003 -0.00005 1.99684 A5 2.16243 -0.00002 -0.00011 0.00000 -0.00011 2.16232 A6 2.12378 0.00002 0.00013 0.00003 0.00016 2.12394 A7 1.88646 -0.00001 -0.00006 -0.00002 -0.00007 1.88639 A8 1.96756 0.00000 0.00017 -0.00007 0.00010 1.96765 A9 1.85579 0.00001 0.00005 0.00004 0.00009 1.85589 A10 1.93248 0.00000 0.00035 -0.00002 0.00032 1.93280 A11 1.89977 0.00000 0.00016 -0.00008 0.00009 1.89986 A12 1.91909 -0.00001 -0.00067 0.00014 -0.00053 1.91857 A13 1.91106 -0.00002 -0.00029 0.00008 -0.00020 1.91086 A14 1.90179 0.00002 0.00068 -0.00009 0.00059 1.90238 A15 1.90256 0.00001 -0.00027 0.00012 -0.00015 1.90240 A16 1.93626 0.00000 0.00026 -0.00009 0.00017 1.93643 A17 1.94504 -0.00001 -0.00085 -0.00002 -0.00086 1.94418 A18 1.86607 0.00000 0.00050 -0.00001 0.00049 1.86656 A19 1.91092 0.00000 0.00016 -0.00008 0.00007 1.91099 A20 1.93593 0.00000 0.00042 -0.00008 0.00034 1.93627 A21 1.94546 -0.00002 -0.00085 -0.00009 -0.00094 1.94451 A22 1.90116 0.00000 0.00043 0.00015 0.00058 1.90174 A23 1.90368 0.00000 -0.00053 -0.00001 -0.00054 1.90314 A24 1.86562 0.00001 0.00040 0.00012 0.00052 1.86614 A25 1.88563 -0.00001 0.00013 0.00007 0.00020 1.88583 A26 1.96746 0.00001 0.00016 0.00000 0.00016 1.96761 A27 1.85506 0.00002 0.00005 0.00022 0.00027 1.85534 A28 1.63979 0.00002 -0.00004 0.00047 0.00043 1.64022 A29 1.93268 0.00001 0.00000 -0.00003 -0.00004 1.93264 A30 1.90157 -0.00002 -0.00028 -0.00026 -0.00054 1.90103 A31 2.39488 -0.00001 -0.00021 -0.00039 -0.00060 2.39428 A32 1.91881 -0.00001 -0.00007 0.00001 -0.00006 1.91874 A33 1.61702 -0.00001 0.00001 -0.00007 -0.00006 1.61696 A34 2.00544 0.00004 0.00137 0.00032 0.00169 2.00712 A35 2.00816 0.00002 0.00081 -0.00015 0.00065 2.00881 A36 1.90948 0.00000 0.00025 -0.00001 0.00025 1.90974 A37 1.92797 0.00002 0.00001 0.00024 0.00024 1.92820 A38 1.92841 0.00001 -0.00017 0.00013 -0.00005 1.92836 A39 1.90366 0.00000 0.00002 -0.00011 -0.00009 1.90357 A40 1.90336 -0.00001 0.00016 -0.00023 -0.00007 1.90329 A41 1.89058 -0.00002 -0.00028 -0.00003 -0.00029 1.89029 A42 1.91146 0.00001 -0.00010 -0.00001 -0.00011 1.91135 A43 1.98885 0.00000 0.00014 -0.00017 -0.00003 1.98882 A44 1.95287 -0.00001 -0.00019 0.00006 -0.00013 1.95273 A45 1.83110 0.00001 -0.00004 0.00007 0.00003 1.83113 A46 1.86969 -0.00001 0.00022 -0.00019 0.00003 1.86971 A47 1.91129 0.00000 0.00009 0.00003 0.00012 1.91141 A48 1.91061 0.00001 -0.00035 0.00005 -0.00030 1.91031 A49 1.98779 0.00000 0.00035 -0.00003 0.00031 1.98810 A50 1.95306 -0.00002 -0.00009 0.00008 -0.00002 1.95305 A51 1.83120 0.00001 -0.00004 -0.00008 -0.00011 1.83109 A52 1.86948 0.00000 0.00006 -0.00005 0.00001 1.86949 A53 1.05217 -0.00001 0.00108 0.00053 0.00161 1.05378 A54 1.87838 -0.00003 0.00098 -0.00014 0.00084 1.87922 A55 1.87478 -0.00001 0.00156 0.00029 0.00185 1.87663 A56 1.90444 0.00001 -0.00024 -0.00004 -0.00028 1.90416 A57 1.90434 -0.00001 -0.00014 -0.00015 -0.00028 1.90406 D1 0.00000 0.00000 -0.00054 0.00023 -0.00031 -0.00031 D2 3.12752 0.00001 -0.00003 -0.00046 -0.00049 3.12703 D3 -3.12787 0.00000 0.00017 0.00040 0.00057 -3.12730 D4 -0.00035 0.00001 0.00068 -0.00029 0.00039 0.00004 D5 -1.00864 -0.00001 0.00061 -0.00015 0.00046 -1.00818 D6 3.13320 -0.00001 0.00042 -0.00016 0.00026 3.13347 D7 1.03004 -0.00002 0.00038 -0.00031 0.00007 1.03010 D8 1.48316 -0.00001 0.00041 -0.00028 0.00013 1.48329 D9 2.11956 -0.00001 -0.00008 -0.00031 -0.00040 2.11916 D10 -0.02178 -0.00001 -0.00028 -0.00032 -0.00060 -0.02237 D11 -2.12494 -0.00003 -0.00032 -0.00047 -0.00079 -2.12574 D12 -1.67182 -0.00001 -0.00028 -0.00045 -0.00073 -1.67255 D13 1.00773 0.00003 0.00068 -0.00018 0.00050 1.00822 D14 -3.13371 0.00003 0.00118 -0.00027 0.00092 -3.13280 D15 -1.02965 0.00002 0.00049 -0.00011 0.00038 -1.02927 D16 -2.12014 0.00002 0.00018 0.00049 0.00067 -2.11947 D17 0.02160 0.00002 0.00069 0.00041 0.00109 0.02270 D18 2.12567 0.00002 -0.00001 0.00057 0.00056 2.12623 D19 -0.95471 -0.00001 -0.00045 -0.00017 -0.00062 -0.95533 D20 1.16591 -0.00001 0.00012 -0.00028 -0.00017 1.16574 D21 -3.08662 0.00001 0.00095 -0.00028 0.00066 -3.08596 D22 -3.11772 -0.00001 -0.00084 -0.00006 -0.00090 -3.11862 D23 -0.99710 -0.00001 -0.00028 -0.00017 -0.00045 -0.99755 D24 1.03356 0.00001 0.00055 -0.00016 0.00038 1.03394 D25 1.05396 0.00000 -0.00033 -0.00017 -0.00050 1.05346 D26 -3.10860 0.00000 0.00023 -0.00028 -0.00005 -3.10866 D27 -1.07794 0.00002 0.00106 -0.00027 0.00078 -1.07716 D28 0.97475 -0.00002 0.00005 0.00013 0.00018 0.97492 D29 -1.17244 0.00000 0.00033 -0.00001 0.00032 -1.17212 D30 3.01870 0.00000 0.00028 0.00003 0.00031 3.01901 D31 -1.05371 -0.00002 0.00001 0.00017 0.00017 -1.05354 D32 3.08229 0.00000 0.00029 0.00002 0.00031 3.08260 D33 0.99024 0.00000 0.00024 0.00007 0.00030 0.99054 D34 3.10979 -0.00001 -0.00011 0.00015 0.00004 3.10983 D35 0.96260 0.00001 0.00018 0.00001 0.00019 0.96279 D36 -1.12944 0.00000 0.00012 0.00005 0.00018 -1.12927 D37 -0.00212 0.00001 0.00045 0.00028 0.00073 -0.00139 D38 2.09651 0.00001 0.00135 0.00036 0.00171 2.09822 D39 -2.10998 0.00002 0.00157 0.00040 0.00197 -2.10802 D40 -2.10183 0.00000 -0.00037 0.00039 0.00002 -2.10181 D41 -0.00320 0.00000 0.00052 0.00048 0.00100 -0.00220 D42 2.07349 0.00001 0.00074 0.00052 0.00126 2.07475 D43 2.10416 0.00000 -0.00062 0.00047 -0.00015 2.10401 D44 -2.08040 0.00000 0.00027 0.00056 0.00083 -2.07957 D45 -0.00371 0.00001 0.00049 0.00060 0.00109 -0.00262 D46 1.43446 -0.00001 -0.00007 0.00032 0.00025 1.43471 D47 -0.67680 0.00002 0.00101 0.00014 0.00115 -0.67565 D48 -2.79537 0.00002 0.00087 0.00027 0.00114 -2.79423 D49 0.95801 0.00000 -0.00051 -0.00019 -0.00070 0.95731 D50 3.12046 0.00001 -0.00022 -0.00017 -0.00039 3.12006 D51 -1.05030 -0.00001 -0.00049 -0.00035 -0.00085 -1.05115 D52 -1.08925 -0.00001 -0.00043 -0.00073 -0.00117 -1.09042 D53 -1.16173 0.00000 -0.00138 -0.00014 -0.00152 -1.16324 D54 1.00072 0.00001 -0.00109 -0.00012 -0.00121 0.99951 D55 3.11315 -0.00001 -0.00136 -0.00030 -0.00166 3.11149 D56 3.07420 -0.00001 -0.00130 -0.00068 -0.00198 3.07221 D57 3.09106 -0.00002 -0.00180 -0.00036 -0.00216 3.08890 D58 -1.02968 -0.00001 -0.00152 -0.00034 -0.00186 -1.03154 D59 1.08275 -0.00003 -0.00179 -0.00052 -0.00231 1.08044 D60 1.04380 -0.00003 -0.00173 -0.00091 -0.00263 1.04117 D61 0.68083 -0.00002 -0.00131 -0.00077 -0.00208 0.67875 D62 -1.43127 -0.00001 -0.00060 -0.00060 -0.00121 -1.43247 D63 2.79895 -0.00002 -0.00104 -0.00084 -0.00189 2.79706 D64 -0.97696 0.00003 0.00020 0.00030 0.00050 -0.97646 D65 -3.02156 0.00001 0.00022 0.00033 0.00055 -3.02101 D66 1.05103 0.00001 0.00024 0.00036 0.00060 1.05163 D67 -0.99357 -0.00001 0.00026 0.00039 0.00065 -0.99292 D68 -3.11126 0.00001 0.00002 0.00016 0.00018 -3.11109 D69 1.12732 -0.00002 0.00004 0.00019 0.00023 1.12755 D70 -0.74260 0.00001 0.00076 0.00045 0.00122 -0.74138 D71 1.00950 0.00001 0.00233 0.00098 0.00330 1.01281 D72 0.74133 -0.00002 -0.00066 -0.00027 -0.00094 0.74038 D73 -1.01686 0.00001 -0.00126 -0.00006 -0.00131 -1.01817 D74 2.58888 0.00001 -0.00109 -0.00060 -0.00166 2.58722 D75 -2.58517 -0.00001 0.00061 -0.00001 0.00059 -2.58458 D76 -1.59850 0.00002 -0.00089 -0.00059 -0.00146 -1.59996 D77 -0.48937 0.00000 0.00081 0.00000 0.00079 -0.48858 D78 0.49317 0.00001 -0.00134 -0.00039 -0.00170 0.49147 D79 1.60231 0.00000 0.00036 0.00020 0.00055 1.60286 D80 1.78248 0.00000 -0.00240 -0.00044 -0.00285 1.77963 D81 -2.40141 0.00000 -0.00207 -0.00037 -0.00245 -2.40386 D82 -0.33183 -0.00002 -0.00202 -0.00073 -0.00275 -0.33458 D83 -1.78027 -0.00001 0.00188 0.00012 0.00201 -1.77826 D84 2.40354 -0.00001 0.00157 0.00019 0.00177 2.40531 D85 0.33377 0.00000 0.00161 0.00048 0.00208 0.33585 D86 0.00147 -0.00001 -0.00027 -0.00022 -0.00050 0.00097 D87 2.12330 -0.00002 -0.00072 -0.00009 -0.00081 2.12249 D88 -2.13867 -0.00002 -0.00071 -0.00015 -0.00086 -2.13953 D89 -2.11897 -0.00001 -0.00003 -0.00056 -0.00058 -2.11956 D90 0.00286 -0.00002 -0.00047 -0.00042 -0.00090 0.00196 D91 2.02408 -0.00002 -0.00047 -0.00049 -0.00095 2.02312 D92 2.14290 0.00000 -0.00017 -0.00039 -0.00057 2.14233 D93 -2.01845 -0.00001 -0.00062 -0.00026 -0.00088 -2.01934 D94 0.00277 -0.00001 -0.00062 -0.00032 -0.00094 0.00183 D95 1.88899 0.00002 -0.00065 -0.00015 -0.00080 1.88819 D96 -0.20155 0.00000 -0.00058 -0.00009 -0.00067 -0.20223 D97 -2.27964 0.00002 -0.00046 -0.00009 -0.00055 -2.28019 D98 -1.89283 0.00001 0.00132 0.00066 0.00199 -1.89085 D99 0.19698 0.00002 0.00160 0.00063 0.00223 0.19921 D100 2.27524 0.00000 0.00151 0.00065 0.00216 2.27740 Item Value Threshold Converged? Maximum Force 0.000087 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.006626 0.001800 NO RMS Displacement 0.000968 0.001200 YES Predicted change in Energy=-7.063408D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.989356 0.667869 -0.697105 2 6 0 -1.988880 -0.671642 -0.695239 3 6 0 -0.772053 -1.296240 -0.044684 4 6 0 -0.686195 -0.776014 1.417167 5 6 0 -0.688053 0.778474 1.415268 6 6 0 -0.773115 1.295108 -0.047881 7 1 0 -2.791431 1.273071 -1.111534 8 1 0 -2.790493 -1.278586 -1.108007 9 1 0 -0.795627 -2.389834 -0.066019 10 1 0 -1.535836 -1.167671 1.985225 11 1 0 -1.539952 1.169330 1.980547 12 1 0 -0.797784 2.388627 -0.071677 13 1 0 0.216440 1.179835 1.883800 14 1 0 0.220544 -1.173705 1.884339 15 6 0 2.312918 0.002673 0.309112 16 6 0 0.457754 0.776521 -0.836797 17 6 0 0.458865 -0.778464 -0.834166 18 1 0 2.183501 0.005522 1.403914 19 1 0 0.436253 1.182675 -1.852768 20 1 0 0.439940 -1.188390 -1.848645 21 1 0 3.382953 0.002560 0.068397 22 8 0 1.712575 -1.144107 -0.256504 23 8 0 1.711809 1.145918 -0.262754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339512 0.000000 3 C 2.401084 1.514601 0.000000 4 C 2.872833 2.483977 1.554031 0.000000 5 C 2.483494 2.872147 2.538297 1.554490 0.000000 6 C 1.514649 2.401096 2.591350 2.538398 1.554012 7 H 1.086898 2.144597 3.437647 3.876222 3.324689 8 H 2.144609 1.086895 2.281462 3.325229 3.875392 9 H 3.342574 2.184481 1.094056 2.194592 3.499137 10 H 3.281734 2.763365 2.172654 1.094521 2.197969 11 H 2.761022 3.278802 3.281808 2.197876 1.094551 12 H 2.184493 3.342572 3.685056 3.499151 2.194457 13 H 3.433470 3.865598 3.290458 2.204051 1.094861 14 H 3.865087 3.433343 2.172876 1.094799 2.203764 15 C 4.468167 4.468656 3.365916 3.290717 3.291090 16 C 2.453501 2.846618 2.536968 2.966368 2.526791 17 C 2.846832 2.454011 1.551301 2.525801 2.966384 18 H 4.718656 4.719508 3.539536 2.974244 2.973786 19 H 2.735719 3.264909 3.297603 3.973515 3.479584 20 H 3.266990 2.737982 2.175968 3.479046 3.974173 21 H 5.467205 5.467567 4.354738 4.356986 4.357660 22 O 4.145078 3.757191 2.498276 2.948010 3.500593 23 O 3.757101 4.145560 3.490165 3.502339 2.951289 6 7 8 9 10 6 C 0.000000 7 H 2.281544 0.000000 8 H 3.437671 2.551660 0.000000 9 H 3.685055 4.300373 2.510000 0.000000 10 H 3.283374 4.138075 3.339843 2.499839 0.000000 11 H 2.172183 3.337354 4.134647 4.172541 2.337009 12 H 1.094056 2.510059 4.300386 4.778465 4.174066 13 H 2.173454 4.245940 4.902692 4.191493 2.931133 14 H 3.288749 4.902445 4.246349 2.513060 1.759285 15 C 3.364733 5.448534 5.449280 3.940542 4.357977 16 C 1.551244 3.298370 3.853327 3.491543 3.964605 17 C 2.536872 3.853590 3.299006 2.181815 3.475527 18 H 3.537275 5.717001 5.718330 4.095564 3.943066 19 H 2.175506 3.312935 4.126059 4.180050 4.913599 20 H 3.298790 4.128424 3.315476 2.479486 4.313083 21 H 4.353976 6.413225 6.413790 4.816862 5.407232 22 O 3.488831 5.182653 4.584840 2.806991 3.946907 23 O 2.498655 4.584295 5.182991 4.339064 4.577477 11 12 13 14 15 11 H 0.000000 12 H 2.499825 0.000000 13 H 1.759086 2.512712 0.000000 14 H 2.932305 4.189654 2.353544 0.000000 15 C 4.358829 3.938812 2.874121 2.871103 0.000000 16 C 3.475997 2.181896 2.760896 3.356223 2.313780 17 C 3.963809 3.491565 3.358727 2.757405 2.314038 18 H 3.943482 4.092019 2.340647 2.339783 1.102428 19 H 4.312756 2.479809 3.743029 4.423237 3.096450 20 H 4.913403 4.181463 4.426013 3.739455 3.095577 21 H 5.408574 4.815756 3.835163 3.831720 1.096777 22 O 4.575513 4.337773 3.495716 2.609644 1.412600 23 O 3.950556 2.806937 2.616290 3.494929 1.412576 16 17 18 19 20 16 C 0.000000 17 C 1.554988 0.000000 18 H 2.931455 2.932236 0.000000 19 H 1.094358 2.210006 3.878729 0.000000 20 H 2.210210 1.094333 3.878733 2.371071 0.000000 21 H 3.158351 3.158308 1.795077 3.710336 3.708738 22 O 2.366458 1.427997 2.073742 3.096929 2.038743 23 O 1.427807 2.366353 2.073831 2.038759 3.095431 21 22 23 21 H 0.000000 22 O 2.051967 0.000000 23 O 2.051744 2.290033 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 2.017443 -0.671400 -0.669727 2 6 0 2.018046 0.668110 -0.671823 3 6 0 0.797852 1.295600 -0.030419 4 6 0 0.702818 0.779772 1.432422 5 6 0 0.703422 -0.774715 1.435129 6 6 0 0.796826 -1.295746 -0.025951 7 1 0 2.821493 -1.278465 -1.077553 8 1 0 2.822610 1.273192 -1.081573 9 1 0 0.822444 2.389107 -0.054845 10 1 0 1.549360 1.172433 2.004401 11 1 0 1.551602 -1.164574 2.006655 12 1 0 0.820747 -2.389350 -0.046367 13 1 0 -0.204187 -1.173968 1.899418 14 1 0 -0.206379 1.179566 1.892976 15 6 0 -2.290237 0.000195 0.308725 16 6 0 -0.428874 -0.778517 -0.823757 17 6 0 -0.428736 0.776469 -0.825729 18 1 0 -2.167382 0.000484 1.404286 19 1 0 -0.401619 -1.187694 -1.838376 20 1 0 -0.403402 1.183375 -1.841283 21 1 0 -3.358812 0.000448 0.061603 22 8 0 -1.685585 1.144818 -0.256672 23 8 0 -1.686644 -1.145215 -0.256149 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0109099 1.1807829 1.0821381 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 676.8304903953 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= 7.27D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcw114\Desktop\2017comlab\exercise 2\exo_PS_opt_B3LYP_01_ex2_3001.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000145 0.000104 0.000027 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=164757679. 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) = -500.584879817 A.U. after 7 cycles NFock= 7 Conv=0.90D-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 0.000006144 0.000061531 0.000028190 2 6 0.000041982 -0.000056795 -0.000008125 3 6 -0.000013941 0.000007272 -0.000044673 4 6 0.000027492 0.000046580 0.000003109 5 6 0.000022571 -0.000013265 0.000032921 6 6 -0.000085999 -0.000007833 -0.000072391 7 1 -0.000009723 -0.000004426 0.000017990 8 1 -0.000009836 0.000006962 0.000014990 9 1 -0.000003131 -0.000000182 0.000007932 10 1 -0.000013626 0.000000503 -0.000003093 11 1 -0.000002404 -0.000006146 0.000000042 12 1 0.000008806 0.000001221 -0.000016887 13 1 0.000025039 -0.000004847 -0.000045184 14 1 0.000002008 -0.000036967 0.000006816 15 6 -0.000050791 0.000010798 -0.000040889 16 6 -0.000066761 -0.000085514 -0.000027725 17 6 -0.000010917 0.000048404 0.000030665 18 1 0.000004371 -0.000000476 0.000054498 19 1 0.000056906 0.000010771 0.000032880 20 1 0.000006175 0.000006801 0.000005395 21 1 0.000006970 -0.000008656 0.000008090 22 8 0.000019203 -0.000005372 -0.000019093 23 8 0.000039462 0.000029637 0.000034543 ------------------------------------------------------------------- Cartesian Forces: Max 0.000085999 RMS 0.000031239 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000042324 RMS 0.000010701 Search for a local minimum. Step number 21 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 10 11 12 13 14 15 16 17 18 19 20 21 DE= -1.15D-06 DEPred=-7.06D-07 R= 1.63D+00 TightC=F SS= 1.41D+00 RLast= 1.85D-02 DXNew= 3.0218D+00 5.5373D-02 Trust test= 1.63D+00 RLast= 1.85D-02 DXMaxT set to 1.80D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 1 1 ITU= 0 Eigenvalues --- 0.00127 0.00575 0.01053 0.01678 0.01831 Eigenvalues --- 0.02113 0.02310 0.02693 0.02767 0.03190 Eigenvalues --- 0.03371 0.03788 0.04127 0.04468 0.04600 Eigenvalues --- 0.04991 0.05044 0.05353 0.05525 0.05682 Eigenvalues --- 0.05709 0.05822 0.06086 0.06431 0.06874 Eigenvalues --- 0.07192 0.07286 0.07496 0.08222 0.08637 Eigenvalues --- 0.08791 0.09432 0.10675 0.12810 0.13882 Eigenvalues --- 0.15826 0.15992 0.16264 0.18751 0.19591 Eigenvalues --- 0.21788 0.25169 0.26473 0.26878 0.29862 Eigenvalues --- 0.30254 0.31357 0.32448 0.32587 0.32622 Eigenvalues --- 0.33469 0.34133 0.34771 0.34835 0.35345 Eigenvalues --- 0.35360 0.37121 0.37774 0.39343 0.41569 Eigenvalues --- 0.42530 0.43078 0.50558 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-6.84484784D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.14555 -1.29165 -0.28092 1.04078 -0.61377 Iteration 1 RMS(Cart)= 0.00067809 RMS(Int)= 0.00000891 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000890 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53131 0.00003 0.00014 -0.00009 0.00005 2.53136 R2 2.86227 -0.00004 -0.00017 -0.00003 -0.00020 2.86207 R3 2.05394 0.00000 -0.00001 0.00000 -0.00001 2.05393 R4 2.86218 -0.00003 -0.00020 0.00001 -0.00019 2.86199 R5 2.05393 0.00000 0.00001 -0.00002 -0.00001 2.05393 R6 2.93669 0.00001 0.00005 0.00001 0.00006 2.93675 R7 2.06747 0.00000 0.00003 -0.00002 0.00001 2.06748 R8 2.93153 0.00000 0.00005 -0.00009 -0.00004 2.93150 R9 2.93756 -0.00002 0.00011 -0.00005 0.00004 2.93760 R10 2.06834 0.00001 -0.00005 0.00005 0.00000 2.06834 R11 2.06887 0.00001 0.00000 0.00000 -0.00001 2.06886 R12 2.93666 0.00002 0.00017 -0.00003 0.00013 2.93679 R13 2.06840 0.00000 -0.00001 -0.00002 -0.00003 2.06837 R14 2.06899 0.00000 -0.00004 -0.00001 -0.00006 2.06893 R15 2.06747 0.00000 0.00001 -0.00001 0.00000 2.06747 R16 2.93143 0.00000 -0.00008 0.00008 0.00000 2.93143 R17 4.11111 0.00000 0.00048 -0.00006 0.00042 4.11153 R18 4.42318 -0.00002 -0.00465 -0.00032 -0.00496 4.41822 R19 4.42155 -0.00001 -0.00319 -0.00015 -0.00333 4.41822 R20 2.08329 0.00002 0.00015 0.00002 0.00018 2.08347 R21 2.07261 0.00001 -0.00002 0.00002 0.00000 2.07261 R22 2.66943 0.00000 0.00001 -0.00006 -0.00005 2.66937 R23 2.66938 -0.00001 -0.00002 0.00004 0.00002 2.66940 R24 2.93850 -0.00004 -0.00028 0.00001 -0.00027 2.93823 R25 2.06804 -0.00002 0.00002 -0.00005 -0.00003 2.06800 R26 2.69816 0.00004 0.00022 0.00004 0.00027 2.69844 R27 2.06799 -0.00001 0.00003 -0.00004 -0.00001 2.06798 R28 2.69852 0.00000 -0.00005 0.00006 0.00002 2.69854 A1 1.99680 -0.00001 0.00003 -0.00001 0.00001 1.99681 A2 2.16230 0.00000 -0.00012 0.00005 -0.00007 2.16223 A3 2.12399 0.00001 0.00009 -0.00004 0.00005 2.12404 A4 1.99684 0.00000 -0.00005 0.00006 0.00000 1.99684 A5 2.16232 -0.00001 -0.00016 0.00003 -0.00013 2.16220 A6 2.12394 0.00000 0.00021 -0.00010 0.00011 2.12405 A7 1.88639 0.00000 0.00000 -0.00015 -0.00015 1.88624 A8 1.96765 0.00000 0.00003 0.00002 0.00005 1.96771 A9 1.85589 0.00001 0.00016 0.00011 0.00028 1.85616 A10 1.93280 0.00000 0.00005 -0.00005 0.00000 1.93281 A11 1.89986 -0.00001 -0.00016 0.00003 -0.00013 1.89973 A12 1.91857 0.00001 -0.00008 0.00004 -0.00005 1.91852 A13 1.91086 -0.00001 -0.00005 0.00002 -0.00002 1.91084 A14 1.90238 0.00000 0.00014 -0.00015 -0.00001 1.90237 A15 1.90240 0.00000 -0.00020 0.00005 -0.00014 1.90226 A16 1.93643 0.00000 -0.00013 0.00008 -0.00005 1.93638 A17 1.94418 0.00001 0.00004 0.00006 0.00008 1.94426 A18 1.86656 -0.00001 0.00020 -0.00007 0.00014 1.86670 A19 1.91099 0.00001 -0.00005 0.00001 -0.00004 1.91094 A20 1.93627 0.00000 -0.00003 0.00006 0.00003 1.93630 A21 1.94451 -0.00001 -0.00010 -0.00001 -0.00012 1.94439 A22 1.90174 -0.00001 0.00028 -0.00003 0.00025 1.90199 A23 1.90314 0.00000 -0.00035 -0.00008 -0.00043 1.90271 A24 1.86614 0.00000 0.00027 0.00006 0.00033 1.86647 A25 1.88583 -0.00001 0.00017 -0.00004 0.00013 1.88596 A26 1.96761 -0.00001 0.00009 -0.00001 0.00008 1.96769 A27 1.85534 0.00002 0.00037 0.00016 0.00054 1.85588 A28 1.64022 0.00003 0.00075 0.00028 0.00103 1.64126 A29 1.93264 0.00001 0.00010 -0.00001 0.00010 1.93274 A30 1.90103 -0.00002 -0.00052 -0.00021 -0.00074 1.90029 A31 2.39428 -0.00002 -0.00068 -0.00022 -0.00091 2.39338 A32 1.91874 0.00000 -0.00023 0.00010 -0.00013 1.91862 A33 1.61696 -0.00001 -0.00036 0.00002 -0.00033 1.61662 A34 2.00712 0.00001 0.00081 0.00016 0.00097 2.00810 A35 2.00881 -0.00001 -0.00001 -0.00012 -0.00013 2.00869 A36 1.90974 -0.00001 0.00000 -0.00015 -0.00017 1.90957 A37 1.92820 0.00000 0.00036 -0.00015 0.00022 1.92842 A38 1.92836 0.00001 -0.00003 0.00001 0.00001 1.92836 A39 1.90357 0.00000 -0.00022 0.00009 -0.00013 1.90344 A40 1.90329 0.00000 -0.00006 0.00019 0.00014 1.90342 A41 1.89029 0.00000 -0.00006 0.00001 -0.00007 1.89022 A42 1.91135 0.00001 -0.00004 0.00007 0.00004 1.91139 A43 1.98882 -0.00001 -0.00028 -0.00003 -0.00030 1.98852 A44 1.95273 0.00001 0.00016 0.00009 0.00025 1.95298 A45 1.83113 0.00000 0.00006 -0.00008 -0.00002 1.83111 A46 1.86971 -0.00002 -0.00031 0.00001 -0.00030 1.86942 A47 1.91141 0.00000 0.00011 -0.00007 0.00004 1.91145 A48 1.91031 0.00001 -0.00001 0.00003 0.00002 1.91033 A49 1.98810 0.00000 0.00005 0.00001 0.00007 1.98817 A50 1.95305 -0.00001 -0.00007 0.00002 -0.00005 1.95300 A51 1.83109 0.00001 -0.00001 0.00007 0.00005 1.83114 A52 1.86949 -0.00001 -0.00007 -0.00006 -0.00013 1.86936 A53 1.05378 0.00000 0.00100 0.00007 0.00107 1.05485 A54 1.87922 -0.00002 -0.00033 -0.00025 -0.00058 1.87864 A55 1.87663 -0.00001 0.00033 0.00024 0.00054 1.87718 A56 1.90416 0.00000 -0.00008 -0.00003 -0.00012 1.90404 A57 1.90406 -0.00001 -0.00014 0.00007 -0.00009 1.90398 D1 -0.00031 0.00000 0.00005 0.00015 0.00020 -0.00011 D2 3.12703 0.00000 -0.00062 -0.00007 -0.00069 3.12634 D3 -3.12730 0.00000 0.00055 0.00024 0.00078 -3.12652 D4 0.00004 0.00000 -0.00013 0.00002 -0.00011 -0.00007 D5 -1.00818 0.00000 0.00006 -0.00012 -0.00005 -1.00823 D6 3.13347 -0.00001 -0.00024 -0.00007 -0.00031 3.13315 D7 1.03010 -0.00002 -0.00026 -0.00030 -0.00056 1.02954 D8 1.48329 -0.00002 -0.00018 -0.00022 -0.00040 1.48290 D9 2.11916 0.00000 -0.00042 -0.00020 -0.00062 2.11854 D10 -0.02237 -0.00001 -0.00073 -0.00016 -0.00088 -0.02326 D11 -2.12574 -0.00002 -0.00074 -0.00038 -0.00113 -2.12687 D12 -1.67255 -0.00001 -0.00067 -0.00030 -0.00097 -1.67352 D13 1.00822 0.00001 0.00009 -0.00005 0.00004 1.00826 D14 -3.13280 0.00000 0.00017 -0.00020 -0.00003 -3.13283 D15 -1.02927 0.00001 0.00019 -0.00007 0.00012 -1.02915 D16 -2.11947 0.00001 0.00075 0.00016 0.00091 -2.11856 D17 0.02270 0.00000 0.00083 0.00001 0.00084 0.02354 D18 2.12623 0.00002 0.00085 0.00014 0.00100 2.12722 D19 -0.95533 -0.00001 -0.00041 -0.00018 -0.00060 -0.95593 D20 1.16574 -0.00001 -0.00052 -0.00016 -0.00068 1.16506 D21 -3.08596 -0.00002 -0.00031 -0.00030 -0.00060 -3.08655 D22 -3.11862 0.00000 -0.00048 -0.00008 -0.00056 -3.11918 D23 -0.99755 0.00000 -0.00058 -0.00006 -0.00064 -0.99819 D24 1.03394 -0.00001 -0.00037 -0.00019 -0.00056 1.03338 D25 1.05346 0.00000 -0.00031 -0.00012 -0.00042 1.05304 D26 -3.10866 0.00000 -0.00041 -0.00010 -0.00050 -3.10916 D27 -1.07716 -0.00001 -0.00020 -0.00023 -0.00042 -1.07758 D28 0.97492 -0.00001 0.00007 -0.00003 0.00004 0.97496 D29 -1.17212 -0.00001 0.00010 -0.00004 0.00006 -1.17206 D30 3.01901 0.00000 0.00016 0.00001 0.00017 3.01918 D31 -1.05354 -0.00001 0.00006 0.00007 0.00014 -1.05340 D32 3.08260 0.00000 0.00009 0.00006 0.00016 3.08276 D33 0.99054 0.00000 0.00015 0.00012 0.00027 0.99081 D34 3.10983 0.00000 0.00016 0.00009 0.00024 3.11008 D35 0.96279 0.00000 0.00018 0.00008 0.00026 0.96305 D36 -1.12927 0.00001 0.00025 0.00013 0.00038 -1.12889 D37 -0.00139 0.00000 0.00053 0.00028 0.00080 -0.00058 D38 2.09822 0.00000 0.00083 0.00028 0.00111 2.09933 D39 -2.10802 0.00000 0.00107 0.00038 0.00146 -2.10656 D40 -2.10181 0.00001 0.00046 0.00040 0.00086 -2.10095 D41 -0.00220 0.00000 0.00076 0.00040 0.00117 -0.00104 D42 2.07475 0.00001 0.00101 0.00051 0.00152 2.07626 D43 2.10401 0.00001 0.00028 0.00039 0.00067 2.10468 D44 -2.07957 0.00000 0.00058 0.00040 0.00097 -2.07859 D45 -0.00262 0.00001 0.00082 0.00050 0.00132 -0.00129 D46 1.43471 0.00001 0.00075 -0.00010 0.00063 1.43534 D47 -0.67565 0.00001 0.00091 -0.00020 0.00070 -0.67495 D48 -2.79423 0.00001 0.00092 -0.00030 0.00063 -2.79360 D49 0.95731 0.00001 -0.00042 -0.00014 -0.00056 0.95675 D50 3.12006 0.00000 -0.00014 -0.00018 -0.00031 3.11975 D51 -1.05115 0.00000 -0.00069 -0.00020 -0.00089 -1.05203 D52 -1.09042 -0.00002 -0.00134 -0.00037 -0.00170 -1.09212 D53 -1.16324 0.00001 -0.00053 -0.00020 -0.00073 -1.16397 D54 0.99951 0.00001 -0.00024 -0.00024 -0.00048 0.99903 D55 3.11149 0.00000 -0.00079 -0.00026 -0.00105 3.11043 D56 3.07221 -0.00001 -0.00144 -0.00043 -0.00187 3.07034 D57 3.08890 0.00001 -0.00081 -0.00020 -0.00102 3.08788 D58 -1.03154 0.00000 -0.00052 -0.00024 -0.00077 -1.03231 D59 1.08044 0.00000 -0.00108 -0.00026 -0.00134 1.07910 D60 1.04117 -0.00002 -0.00172 -0.00043 -0.00216 1.03901 D61 0.67875 -0.00001 -0.00160 -0.00043 -0.00203 0.67672 D62 -1.43247 -0.00002 -0.00123 -0.00038 -0.00160 -1.43408 D63 2.79706 -0.00001 -0.00153 -0.00033 -0.00185 2.79521 D64 -0.97646 0.00001 0.00041 0.00020 0.00062 -0.97584 D65 -3.02101 0.00000 0.00053 0.00027 0.00081 -3.02020 D66 1.05163 0.00000 0.00055 0.00014 0.00069 1.05233 D67 -0.99292 0.00000 0.00068 0.00021 0.00089 -0.99203 D68 -3.11109 0.00000 0.00021 0.00006 0.00026 -3.11082 D69 1.12755 0.00000 0.00033 0.00013 0.00046 1.12801 D70 -0.74138 0.00001 0.00125 0.00023 0.00145 -0.73993 D71 1.01281 0.00001 0.00195 0.00065 0.00262 1.01543 D72 0.74038 -0.00002 -0.00107 -0.00001 -0.00106 0.73932 D73 -1.01817 0.00000 -0.00069 0.00038 -0.00033 -1.01851 D74 2.58722 0.00001 -0.00079 -0.00024 -0.00106 2.58616 D75 -2.58458 0.00000 0.00021 -0.00016 0.00008 -2.58450 D76 -1.59996 0.00000 -0.00084 -0.00031 -0.00118 -1.60115 D77 -0.48858 0.00000 0.00016 -0.00023 -0.00004 -0.48862 D78 0.49147 0.00001 -0.00070 -0.00038 -0.00112 0.49035 D79 1.60286 0.00001 0.00030 -0.00030 0.00002 1.60288 D80 1.77963 0.00001 -0.00086 0.00001 -0.00084 1.77878 D81 -2.40386 -0.00001 -0.00079 -0.00021 -0.00100 -2.40485 D82 -0.33458 -0.00001 -0.00101 0.00007 -0.00094 -0.33552 D83 -1.77826 -0.00001 0.00009 0.00001 0.00009 -1.77817 D84 2.40531 0.00000 0.00014 0.00007 0.00021 2.40552 D85 0.33585 0.00000 0.00048 -0.00016 0.00032 0.33617 D86 0.00097 0.00000 -0.00030 -0.00010 -0.00041 0.00057 D87 2.12249 0.00000 -0.00029 -0.00009 -0.00038 2.12211 D88 -2.13953 -0.00001 -0.00042 -0.00011 -0.00054 -2.14007 D89 -2.11956 -0.00002 -0.00087 -0.00013 -0.00100 -2.12056 D90 0.00196 -0.00001 -0.00086 -0.00012 -0.00098 0.00098 D91 2.02312 -0.00002 -0.00099 -0.00014 -0.00113 2.02199 D92 2.14233 0.00000 -0.00063 -0.00014 -0.00076 2.14157 D93 -2.01934 0.00000 -0.00061 -0.00013 -0.00074 -2.02007 D94 0.00183 -0.00001 -0.00074 -0.00015 -0.00089 0.00094 D95 1.88819 0.00002 0.00000 0.00022 0.00022 1.88841 D96 -0.20223 0.00001 0.00016 0.00019 0.00036 -0.20187 D97 -2.28019 0.00000 0.00009 0.00013 0.00022 -2.27996 D98 -1.89085 0.00000 0.00091 0.00009 0.00100 -1.88985 D99 0.19921 0.00001 0.00106 0.00006 0.00112 0.20033 D100 2.27740 0.00000 0.00094 0.00009 0.00103 2.27843 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.003359 0.001800 NO RMS Displacement 0.000678 0.001200 YES Predicted change in Energy=-1.101147D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.989771 0.667626 -0.697008 2 6 0 -1.988998 -0.671910 -0.695160 3 6 0 -0.771926 -1.296213 -0.045008 4 6 0 -0.685986 -0.775896 1.416838 5 6 0 -0.687409 0.778614 1.414798 6 6 0 -0.773443 1.295096 -0.048422 7 1 0 -2.792457 1.272595 -1.110586 8 1 0 -2.791028 -1.278909 -1.107022 9 1 0 -0.795236 -2.389818 -0.066298 10 1 0 -1.535811 -1.167211 1.984856 11 1 0 -1.538574 1.169786 1.980931 12 1 0 -0.798153 2.388611 -0.072436 13 1 0 0.217875 1.179627 1.882023 14 1 0 0.220652 -1.173877 1.883947 15 6 0 2.312332 0.002529 0.309851 16 6 0 0.457725 0.776595 -0.836926 17 6 0 0.458908 -0.778247 -0.834460 18 1 0 2.182117 0.004800 1.404657 19 1 0 0.437189 1.183106 -1.852755 20 1 0 0.439987 -1.188018 -1.848997 21 1 0 3.382583 0.002616 0.070084 22 8 0 1.712720 -1.143965 -0.257048 23 8 0 1.711479 1.145995 -0.261872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339538 0.000000 3 C 2.401024 1.514502 0.000000 4 C 2.872622 2.483785 1.554062 0.000000 5 C 2.483584 2.872295 2.538323 1.554512 0.000000 6 C 1.514541 2.401033 2.591312 2.538433 1.554081 7 H 1.086894 2.144580 3.437554 3.875745 3.324576 8 H 2.144557 1.086891 2.281436 3.324770 3.875332 9 H 3.342555 2.184432 1.094061 2.194623 3.499176 10 H 3.281022 2.762823 2.172674 1.094521 2.197951 11 H 2.761721 3.279663 3.282275 2.197905 1.094534 12 H 2.184452 3.342557 3.685019 3.499231 2.194589 13 H 3.433256 3.865275 3.289823 2.203958 1.094828 14 H 3.865027 3.433121 2.172797 1.094793 2.203837 15 C 4.468133 4.468373 3.365309 3.289570 3.289629 16 C 2.453913 2.846879 2.536870 2.966101 2.526182 17 C 2.847010 2.454171 1.551281 2.525693 2.965977 18 H 4.718155 4.718619 3.538436 2.972482 2.972048 19 H 2.737080 3.266113 3.298019 3.973593 3.479258 20 H 3.267142 2.738188 2.175963 3.478985 3.973792 21 H 5.467436 5.467583 4.354325 4.355809 4.356060 22 O 4.145342 3.757325 2.498320 2.948077 3.500285 23 O 3.757317 4.145606 3.489801 3.501366 2.949721 6 7 8 9 10 6 C 0.000000 7 H 2.281472 0.000000 8 H 3.437556 2.551507 0.000000 9 H 3.685022 4.300314 2.510062 0.000000 10 H 3.283044 4.136855 3.338826 2.500091 0.000000 11 H 2.172418 3.337704 4.135240 4.173066 2.337002 12 H 1.094058 2.510078 4.300305 4.778434 4.173782 13 H 2.173168 4.245756 4.902274 4.190857 2.931491 14 H 3.289089 4.902171 4.245839 2.512767 1.759372 15 C 3.364684 5.448814 5.449211 3.939771 4.356850 16 C 1.551244 3.299180 3.853888 3.491412 3.964218 17 C 2.536788 3.854033 3.299551 2.181768 3.475448 18 H 3.537180 5.716654 5.717396 4.094208 3.941222 19 H 2.175728 3.315032 4.127835 4.180441 4.913652 20 H 3.298536 4.128990 3.316361 2.479539 4.313078 21 H 4.353976 6.413887 6.414153 4.816276 5.406056 22 O 3.489062 5.183136 4.585238 2.806845 3.947104 23 O 2.498526 4.584951 5.183340 4.338646 4.576418 11 12 13 14 15 11 H 0.000000 12 H 2.500015 0.000000 13 H 1.759259 2.512740 0.000000 14 H 2.932071 4.190074 2.353507 0.000000 15 C 4.357118 3.938864 2.871242 2.869989 0.000000 16 C 3.475648 2.181804 2.759102 3.356143 2.313837 17 C 3.963735 3.491400 3.357178 2.757359 2.313924 18 H 3.941171 4.092233 2.338022 2.338021 1.102525 19 H 4.312884 2.479688 3.741213 4.423257 3.096254 20 H 4.913481 4.181081 4.424430 3.739409 3.095756 21 H 5.406608 4.815791 3.831951 3.830410 1.096779 22 O 4.575250 4.337933 3.494176 2.609794 1.412572 23 O 3.948871 2.806819 2.613096 3.494126 1.412588 16 17 18 19 20 16 C 0.000000 17 C 1.554845 0.000000 18 H 2.931534 2.931937 0.000000 19 H 1.094340 2.210045 3.878648 0.000000 20 H 2.210047 1.094329 3.878672 2.371128 0.000000 21 H 3.158561 3.158453 1.795050 3.710285 3.709360 22 O 2.366394 1.428005 2.073948 3.096533 2.038649 23 O 1.427950 2.366326 2.073920 2.038652 3.095687 21 22 23 21 H 0.000000 22 O 2.051855 0.000000 23 O 2.051853 2.289966 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 2.018005 -0.670720 -0.669434 2 6 0 2.018323 0.668817 -0.670669 3 6 0 0.797704 1.295599 -0.029615 4 6 0 0.702152 0.778719 1.432853 5 6 0 0.702309 -0.775793 1.434394 6 6 0 0.797110 -1.295712 -0.027065 7 1 0 2.822776 -1.277288 -1.076568 8 1 0 2.823424 1.274218 -1.078875 9 1 0 0.822047 2.389133 -0.053270 10 1 0 1.548713 1.170653 2.005301 11 1 0 1.549578 -1.166348 2.006763 12 1 0 0.821071 -2.389299 -0.048411 13 1 0 -0.206222 -1.174996 1.896840 14 1 0 -0.207075 1.178507 1.893340 15 6 0 -2.289791 0.000170 0.308836 16 6 0 -0.428652 -0.778033 -0.824481 17 6 0 -0.428571 0.776811 -0.825595 18 1 0 -2.166459 0.000316 1.404441 19 1 0 -0.402069 -1.186898 -1.839224 20 1 0 -0.402939 1.184230 -1.840932 21 1 0 -3.358514 0.000397 0.062348 22 8 0 -1.685685 1.144872 -0.256917 23 8 0 -1.686298 -1.145094 -0.256471 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0111711 1.1809390 1.0822213 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 676.8551170518 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= 7.27D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcw114\Desktop\2017comlab\exercise 2\exo_PS_opt_B3LYP_01_ex2_3001.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000301 0.000129 -0.000018 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=164757679. 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) = -500.584880243 A.U. after 7 cycles NFock= 7 Conv=0.60D-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 0.000000611 0.000020415 0.000010724 2 6 0.000002865 -0.000010234 -0.000007027 3 6 0.000007076 -0.000015852 -0.000017576 4 6 0.000018712 0.000050312 -0.000008589 5 6 0.000008314 -0.000026397 0.000008288 6 6 -0.000025390 0.000005224 -0.000021803 7 1 -0.000000134 0.000001423 0.000004851 8 1 0.000002005 -0.000004766 0.000000541 9 1 -0.000005608 0.000002545 0.000008188 10 1 -0.000005155 -0.000007094 -0.000001099 11 1 -0.000000735 0.000001922 0.000004460 12 1 0.000000156 -0.000000588 -0.000002116 13 1 0.000002185 0.000014988 -0.000005666 14 1 -0.000006769 -0.000030556 0.000028576 15 6 -0.000018470 0.000018121 -0.000005487 16 6 -0.000014574 -0.000010473 -0.000020003 17 6 -0.000011978 -0.000001108 -0.000019813 18 1 -0.000002373 -0.000009277 -0.000004478 19 1 0.000023849 -0.000004609 0.000018312 20 1 0.000000407 0.000001273 0.000007899 21 1 0.000000985 0.000004239 -0.000002994 22 8 0.000006109 -0.000004521 0.000002714 23 8 0.000017912 0.000005015 0.000022096 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050312 RMS 0.000013487 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016006 RMS 0.000004679 Search for a local minimum. Step number 22 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 10 11 12 13 14 15 16 17 18 19 20 21 22 DE= -4.26D-07 DEPred=-1.10D-07 R= 3.87D+00 Trust test= 3.87D+00 RLast= 1.11D-02 DXMaxT set to 1.80D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 1 ITU= 1 0 Eigenvalues --- 0.00131 0.00450 0.01020 0.01709 0.01834 Eigenvalues --- 0.02098 0.02221 0.02338 0.02739 0.03152 Eigenvalues --- 0.03357 0.03808 0.04137 0.04443 0.04548 Eigenvalues --- 0.04870 0.05107 0.05340 0.05570 0.05622 Eigenvalues --- 0.05704 0.05831 0.05955 0.06435 0.06872 Eigenvalues --- 0.07191 0.07256 0.07495 0.08031 0.08347 Eigenvalues --- 0.08660 0.09456 0.10565 0.12818 0.13864 Eigenvalues --- 0.15878 0.15973 0.16005 0.18688 0.19561 Eigenvalues --- 0.21684 0.25120 0.26590 0.26817 0.29502 Eigenvalues --- 0.29981 0.31364 0.32459 0.32558 0.32655 Eigenvalues --- 0.33273 0.34085 0.34773 0.34826 0.35344 Eigenvalues --- 0.35359 0.37022 0.37760 0.39051 0.40958 Eigenvalues --- 0.42565 0.43066 0.50422 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-1.34413126D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.34321 -0.37526 -0.02096 0.07075 -0.01774 Iteration 1 RMS(Cart)= 0.00020999 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53136 0.00001 0.00002 0.00002 0.00004 2.53139 R2 2.86207 -0.00001 -0.00005 -0.00002 -0.00006 2.86201 R3 2.05393 0.00000 -0.00001 0.00000 -0.00001 2.05393 R4 2.86199 0.00000 -0.00005 0.00001 -0.00004 2.86195 R5 2.05393 0.00000 0.00000 0.00001 0.00000 2.05393 R6 2.93675 0.00002 0.00005 0.00005 0.00010 2.93685 R7 2.06748 0.00000 0.00000 -0.00001 -0.00001 2.06747 R8 2.93150 0.00000 -0.00002 -0.00001 -0.00003 2.93146 R9 2.93760 -0.00001 -0.00003 -0.00001 -0.00004 2.93756 R10 2.06834 0.00001 0.00001 0.00000 0.00002 2.06836 R11 2.06886 0.00001 0.00000 0.00004 0.00004 2.06890 R12 2.93679 0.00001 0.00003 0.00004 0.00007 2.93686 R13 2.06837 0.00000 -0.00001 0.00001 0.00001 2.06838 R14 2.06893 0.00000 -0.00001 0.00002 0.00000 2.06893 R15 2.06747 0.00000 0.00000 0.00000 0.00000 2.06747 R16 2.93143 0.00001 0.00002 -0.00001 0.00001 2.93144 R17 4.11153 0.00000 0.00012 0.00012 0.00024 4.11177 R18 4.41822 0.00000 -0.00051 0.00004 -0.00047 4.41775 R19 4.41822 0.00000 -0.00013 0.00017 0.00004 4.41826 R20 2.08347 0.00000 0.00007 -0.00004 0.00003 2.08350 R21 2.07261 0.00000 0.00001 0.00000 0.00002 2.07263 R22 2.66937 0.00000 -0.00002 0.00000 -0.00001 2.66936 R23 2.66940 -0.00001 -0.00001 -0.00004 -0.00005 2.66935 R24 2.93823 0.00000 -0.00010 0.00004 -0.00006 2.93817 R25 2.06800 -0.00002 -0.00004 -0.00002 -0.00006 2.06795 R26 2.69844 0.00001 0.00012 -0.00001 0.00011 2.69855 R27 2.06798 -0.00001 -0.00001 -0.00001 -0.00002 2.06796 R28 2.69854 0.00000 0.00001 0.00001 0.00002 2.69856 A1 1.99681 0.00000 -0.00001 0.00001 0.00000 1.99681 A2 2.16223 0.00000 -0.00002 0.00002 0.00000 2.16224 A3 2.12404 0.00000 0.00003 -0.00004 -0.00001 2.12403 A4 1.99684 0.00000 0.00000 0.00000 0.00000 1.99684 A5 2.16220 0.00001 -0.00004 0.00005 0.00001 2.16221 A6 2.12405 -0.00001 0.00003 -0.00005 -0.00002 2.12403 A7 1.88624 0.00000 -0.00004 -0.00004 -0.00008 1.88616 A8 1.96771 0.00000 0.00000 0.00000 0.00000 1.96770 A9 1.85616 0.00000 0.00010 -0.00004 0.00006 1.85622 A10 1.93281 0.00000 -0.00005 -0.00001 -0.00006 1.93275 A11 1.89973 0.00000 -0.00006 0.00007 0.00000 1.89974 A12 1.91852 0.00001 0.00006 0.00003 0.00008 1.91860 A13 1.91084 0.00000 0.00002 0.00002 0.00004 1.91088 A14 1.90237 0.00000 -0.00008 -0.00006 -0.00014 1.90223 A15 1.90226 0.00000 -0.00003 0.00008 0.00005 1.90231 A16 1.93638 0.00000 -0.00007 0.00003 -0.00004 1.93634 A17 1.94426 0.00001 0.00016 0.00001 0.00017 1.94443 A18 1.86670 -0.00001 -0.00001 -0.00007 -0.00009 1.86661 A19 1.91094 0.00000 -0.00004 -0.00001 -0.00004 1.91090 A20 1.93630 0.00000 -0.00005 0.00005 -0.00001 1.93629 A21 1.94439 0.00000 0.00010 -0.00001 0.00010 1.94448 A22 1.90199 0.00000 0.00002 0.00006 0.00008 1.90206 A23 1.90271 0.00000 -0.00009 -0.00006 -0.00015 1.90256 A24 1.86647 0.00000 0.00005 -0.00002 0.00003 1.86650 A25 1.88596 0.00000 0.00003 0.00001 0.00005 1.88601 A26 1.96769 0.00000 0.00001 0.00001 0.00001 1.96770 A27 1.85588 0.00000 0.00018 0.00001 0.00019 1.85607 A28 1.64126 0.00001 0.00035 0.00006 0.00041 1.64167 A29 1.93274 0.00000 0.00004 -0.00002 0.00002 1.93276 A30 1.90029 0.00000 -0.00021 -0.00003 -0.00024 1.90005 A31 2.39338 -0.00001 -0.00027 -0.00007 -0.00035 2.39303 A32 1.91862 0.00000 -0.00006 0.00003 -0.00003 1.91859 A33 1.61662 0.00000 -0.00014 0.00003 -0.00011 1.61651 A34 2.00810 0.00000 0.00013 0.00005 0.00018 2.00828 A35 2.00869 -0.00001 -0.00016 -0.00011 -0.00027 2.00842 A36 1.90957 0.00000 -0.00010 0.00007 -0.00004 1.90953 A37 1.92842 0.00000 0.00008 -0.00005 0.00003 1.92845 A38 1.92836 0.00000 0.00001 0.00000 0.00001 1.92838 A39 1.90344 0.00000 -0.00005 0.00003 -0.00002 1.90342 A40 1.90342 -0.00001 0.00004 -0.00008 -0.00004 1.90338 A41 1.89022 0.00001 0.00001 0.00004 0.00005 1.89027 A42 1.91139 0.00000 0.00002 0.00001 0.00003 1.91142 A43 1.98852 0.00000 -0.00013 -0.00006 -0.00019 1.98833 A44 1.95298 0.00000 0.00013 -0.00007 0.00006 1.95304 A45 1.83111 0.00000 0.00000 0.00003 0.00003 1.83114 A46 1.86942 -0.00001 -0.00012 -0.00001 -0.00014 1.86928 A47 1.91145 0.00000 0.00000 0.00000 -0.00001 1.91144 A48 1.91033 0.00000 0.00006 0.00000 0.00006 1.91040 A49 1.98817 0.00000 -0.00003 -0.00002 -0.00004 1.98812 A50 1.95300 0.00000 -0.00001 0.00004 0.00002 1.95302 A51 1.83114 0.00000 0.00003 -0.00003 -0.00001 1.83113 A52 1.86936 0.00000 -0.00005 0.00002 -0.00003 1.86933 A53 1.05485 0.00000 0.00021 -0.00002 0.00019 1.05504 A54 1.87864 0.00000 -0.00035 -0.00013 -0.00049 1.87815 A55 1.87718 0.00001 -0.00007 0.00015 0.00008 1.87725 A56 1.90404 0.00000 0.00000 0.00000 0.00000 1.90405 A57 1.90398 -0.00001 -0.00001 0.00000 -0.00001 1.90397 D1 -0.00011 0.00000 0.00012 0.00001 0.00013 0.00002 D2 3.12634 0.00000 -0.00021 0.00003 -0.00019 3.12615 D3 -3.12652 0.00000 0.00022 0.00007 0.00029 -3.12622 D4 -0.00007 0.00000 -0.00011 0.00009 -0.00002 -0.00009 D5 -1.00823 0.00000 -0.00009 0.00000 -0.00009 -1.00832 D6 3.13315 0.00000 -0.00017 0.00002 -0.00016 3.13300 D7 1.02954 0.00000 -0.00023 -0.00003 -0.00025 1.02929 D8 1.48290 -0.00001 -0.00017 -0.00004 -0.00021 1.48268 D9 2.11854 0.00000 -0.00019 -0.00006 -0.00025 2.11830 D10 -0.02326 0.00000 -0.00027 -0.00004 -0.00031 -0.02357 D11 -2.12687 0.00000 -0.00033 -0.00008 -0.00041 -2.12728 D12 -1.67352 -0.00001 -0.00027 -0.00010 -0.00037 -1.67389 D13 1.00826 0.00000 -0.00006 0.00000 -0.00005 1.00821 D14 -3.13283 -0.00001 -0.00015 -0.00004 -0.00018 -3.13301 D15 -1.02915 0.00000 -0.00001 -0.00003 -0.00005 -1.02919 D16 -2.11856 0.00000 0.00027 -0.00001 0.00026 -2.11830 D17 0.02354 0.00000 0.00018 -0.00006 0.00013 0.02366 D18 2.12722 0.00000 0.00032 -0.00005 0.00026 2.12749 D19 -0.95593 0.00000 -0.00015 -0.00007 -0.00022 -0.95615 D20 1.16506 0.00000 -0.00027 -0.00006 -0.00033 1.16473 D21 -3.08655 -0.00001 -0.00035 -0.00014 -0.00048 -3.08703 D22 -3.11918 0.00000 -0.00009 -0.00003 -0.00012 -3.11930 D23 -0.99819 0.00000 -0.00021 -0.00003 -0.00023 -0.99843 D24 1.03338 -0.00001 -0.00029 -0.00010 -0.00039 1.03299 D25 1.05304 0.00000 -0.00009 -0.00010 -0.00019 1.05285 D26 -3.10916 0.00000 -0.00021 -0.00009 -0.00030 -3.10946 D27 -1.07758 -0.00001 -0.00029 -0.00017 -0.00046 -1.07804 D28 0.97496 0.00000 0.00000 0.00009 0.00010 0.97506 D29 -1.17206 0.00000 -0.00002 0.00005 0.00003 -1.17203 D30 3.01918 0.00000 0.00002 0.00004 0.00006 3.01923 D31 -1.05340 0.00000 0.00003 0.00013 0.00016 -1.05324 D32 3.08276 0.00000 0.00001 0.00008 0.00009 3.08285 D33 0.99081 0.00000 0.00005 0.00007 0.00012 0.99093 D34 3.11008 0.00000 0.00009 0.00008 0.00018 3.11026 D35 0.96305 0.00000 0.00007 0.00004 0.00011 0.96316 D36 -1.12889 0.00000 0.00011 0.00003 0.00014 -1.12876 D37 -0.00058 0.00000 0.00021 0.00009 0.00031 -0.00028 D38 2.09933 0.00000 0.00018 0.00019 0.00037 2.09969 D39 -2.10656 0.00000 0.00028 0.00018 0.00046 -2.10610 D40 -2.10095 0.00000 0.00034 0.00014 0.00048 -2.10047 D41 -0.00104 0.00000 0.00031 0.00023 0.00054 -0.00050 D42 2.07626 0.00000 0.00041 0.00023 0.00063 2.07690 D43 2.10468 0.00001 0.00030 0.00021 0.00050 2.10518 D44 -2.07859 0.00000 0.00026 0.00030 0.00056 -2.07803 D45 -0.00129 0.00000 0.00036 0.00029 0.00065 -0.00064 D46 1.43534 0.00000 0.00024 -0.00016 0.00008 1.43542 D47 -0.67495 0.00000 0.00013 -0.00024 -0.00011 -0.67506 D48 -2.79360 0.00000 0.00012 -0.00023 -0.00011 -2.79371 D49 0.95675 0.00000 -0.00012 -0.00007 -0.00019 0.95656 D50 3.11975 0.00000 -0.00006 -0.00007 -0.00013 3.11962 D51 -1.05203 0.00000 -0.00024 -0.00007 -0.00031 -1.05234 D52 -1.09212 0.00000 -0.00053 -0.00012 -0.00065 -1.09277 D53 -1.16397 0.00000 -0.00004 -0.00016 -0.00020 -1.16417 D54 0.99903 0.00000 0.00002 -0.00016 -0.00014 0.99889 D55 3.11043 0.00000 -0.00016 -0.00016 -0.00032 3.11011 D56 3.07034 0.00000 -0.00045 -0.00021 -0.00066 3.06968 D57 3.08788 0.00001 -0.00007 -0.00012 -0.00019 3.08769 D58 -1.03231 0.00000 -0.00001 -0.00012 -0.00013 -1.03244 D59 1.07910 0.00000 -0.00019 -0.00013 -0.00031 1.07878 D60 1.03901 0.00000 -0.00048 -0.00017 -0.00066 1.03835 D61 0.67672 0.00000 -0.00051 -0.00013 -0.00064 0.67608 D62 -1.43408 0.00000 -0.00047 -0.00007 -0.00055 -1.43462 D63 2.79521 0.00000 -0.00048 -0.00009 -0.00057 2.79464 D64 -0.97584 0.00000 0.00018 0.00009 0.00027 -0.97558 D65 -3.02020 0.00000 0.00024 0.00008 0.00033 -3.01988 D66 1.05233 0.00000 0.00021 0.00009 0.00030 1.05262 D67 -0.99203 0.00000 0.00027 0.00009 0.00036 -0.99167 D68 -3.11082 0.00000 0.00009 0.00006 0.00015 -3.11067 D69 1.12801 0.00000 0.00015 0.00006 0.00021 1.12822 D70 -0.73993 0.00000 0.00041 0.00001 0.00042 -0.73951 D71 1.01543 0.00001 0.00055 0.00025 0.00080 1.01623 D72 0.73932 0.00000 -0.00030 0.00012 -0.00018 0.73914 D73 -1.01851 0.00000 0.00003 0.00036 0.00039 -1.01812 D74 2.58616 0.00000 -0.00019 -0.00019 -0.00038 2.58578 D75 -2.58450 0.00000 -0.00005 -0.00021 -0.00026 -2.58476 D76 -1.60115 -0.00001 -0.00026 -0.00015 -0.00041 -1.60156 D77 -0.48862 0.00000 -0.00012 -0.00017 -0.00029 -0.48891 D78 0.49035 0.00000 -0.00018 -0.00013 -0.00031 0.49003 D79 1.60288 0.00001 -0.00004 -0.00016 -0.00020 1.60268 D80 1.77878 0.00000 0.00008 0.00005 0.00012 1.77891 D81 -2.40485 0.00000 -0.00003 0.00011 0.00009 -2.40477 D82 -0.33552 0.00000 0.00000 0.00006 0.00006 -0.33547 D83 -1.77817 0.00000 -0.00027 -0.00011 -0.00039 -1.77855 D84 2.40552 0.00000 -0.00018 -0.00014 -0.00032 2.40520 D85 0.33617 0.00000 -0.00015 -0.00015 -0.00031 0.33587 D86 0.00057 0.00000 -0.00010 -0.00012 -0.00022 0.00035 D87 2.12211 0.00000 -0.00003 -0.00010 -0.00013 2.12198 D88 -2.14007 0.00000 -0.00008 -0.00008 -0.00016 -2.14022 D89 -2.12056 -0.00001 -0.00032 -0.00020 -0.00052 -2.12108 D90 0.00098 -0.00001 -0.00026 -0.00018 -0.00044 0.00054 D91 2.02199 -0.00001 -0.00030 -0.00016 -0.00046 2.02153 D92 2.14157 -0.00001 -0.00024 -0.00017 -0.00041 2.14116 D93 -2.02007 0.00000 -0.00017 -0.00015 -0.00032 -2.02039 D94 0.00094 0.00000 -0.00022 -0.00013 -0.00035 0.00059 D95 1.88841 0.00000 0.00018 0.00017 0.00035 1.88877 D96 -0.20187 0.00000 0.00023 0.00017 0.00040 -0.20147 D97 -2.27996 0.00000 0.00014 0.00024 0.00038 -2.27958 D98 -1.88985 0.00000 0.00014 0.00007 0.00021 -1.88964 D99 0.20033 0.00000 0.00014 0.00004 0.00017 0.20050 D100 2.27843 0.00000 0.00011 0.00007 0.00018 2.27861 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000941 0.001800 YES RMS Displacement 0.000210 0.001200 YES Predicted change in Energy=-4.378518D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3395 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5145 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0869 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5145 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0869 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5541 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0941 -DE/DX = 0.0 ! ! R8 R(3,17) 1.5513 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5545 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0945 -DE/DX = 0.0 ! ! R11 R(4,14) 1.0948 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5541 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0945 -DE/DX = 0.0 ! ! R14 R(5,13) 1.0948 -DE/DX = 0.0 ! ! R15 R(6,12) 1.0941 -DE/DX = 0.0 ! ! R16 R(6,16) 1.5512 -DE/DX = 0.0 ! ! R17 R(6,19) 2.1757 -DE/DX = 0.0 ! ! R18 R(13,18) 2.338 -DE/DX = 0.0 ! ! R19 R(14,18) 2.338 -DE/DX = 0.0 ! ! R20 R(15,18) 1.1025 -DE/DX = 0.0 ! ! R21 R(15,21) 1.0968 -DE/DX = 0.0 ! ! R22 R(15,22) 1.4126 -DE/DX = 0.0 ! ! R23 R(15,23) 1.4126 -DE/DX = 0.0 ! ! R24 R(16,17) 1.5548 -DE/DX = 0.0 ! ! R25 R(16,19) 1.0943 -DE/DX = 0.0 ! ! R26 R(16,23) 1.428 -DE/DX = 0.0 ! ! R27 R(17,20) 1.0943 -DE/DX = 0.0 ! ! R28 R(17,22) 1.428 -DE/DX = 0.0 ! ! A1 A(2,1,6) 114.4087 -DE/DX = 0.0 ! ! A2 A(2,1,7) 123.8868 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.6987 -DE/DX = 0.0 ! ! A4 A(1,2,3) 114.4105 -DE/DX = 0.0 ! ! A5 A(1,2,8) 123.8847 -DE/DX = 0.0 ! ! A6 A(3,2,8) 121.6989 -DE/DX = 0.0 ! ! A7 A(2,3,4) 108.0735 -DE/DX = 0.0 ! ! A8 A(2,3,9) 112.7412 -DE/DX = 0.0 ! ! A9 A(2,3,17) 106.3503 -DE/DX = 0.0 ! ! A10 A(4,3,9) 110.7416 -DE/DX = 0.0 ! ! A11 A(4,3,17) 108.8467 -DE/DX = 0.0 ! ! A12 A(9,3,17) 109.9231 -DE/DX = 0.0 ! ! A13 A(3,4,5) 109.4829 -DE/DX = 0.0 ! ! A14 A(3,4,10) 108.9978 -DE/DX = 0.0 ! ! A15 A(3,4,14) 108.9917 -DE/DX = 0.0 ! ! A16 A(5,4,10) 110.9462 -DE/DX = 0.0 ! ! A17 A(5,4,14) 111.3977 -DE/DX = 0.0 ! ! A18 A(10,4,14) 106.9539 -DE/DX = 0.0 ! ! A19 A(4,5,6) 109.4889 -DE/DX = 0.0 ! ! A20 A(4,5,11) 110.9418 -DE/DX = 0.0 ! ! A21 A(4,5,13) 111.4052 -DE/DX = 0.0 ! ! A22 A(6,5,11) 108.976 -DE/DX = 0.0 ! ! A23 A(6,5,13) 109.0172 -DE/DX = 0.0 ! ! A24 A(11,5,13) 106.9407 -DE/DX = 0.0 ! ! A25 A(1,6,5) 108.0577 -DE/DX = 0.0 ! ! A26 A(1,6,12) 112.7402 -DE/DX = 0.0 ! ! A27 A(1,6,16) 106.3341 -DE/DX = 0.0 ! ! A28 A(1,6,19) 94.037 -DE/DX = 0.0 ! ! A29 A(5,6,12) 110.7377 -DE/DX = 0.0 ! ! A30 A(5,6,16) 108.8786 -DE/DX = 0.0 ! ! A31 A(5,6,19) 137.1305 -DE/DX = 0.0 ! ! A32 A(12,6,16) 109.9287 -DE/DX = 0.0 ! ! A33 A(12,6,19) 92.6257 -DE/DX = 0.0 ! ! A34 A(5,13,18) 115.0556 -DE/DX = 0.0 ! ! A35 A(4,14,18) 115.0892 -DE/DX = 0.0 ! ! A36 A(18,15,21) 109.4102 -DE/DX = 0.0 ! ! A37 A(18,15,22) 110.4905 -DE/DX = 0.0 ! ! A38 A(18,15,23) 110.4871 -DE/DX = 0.0 ! ! A39 A(21,15,22) 109.0593 -DE/DX = 0.0 ! ! A40 A(21,15,23) 109.058 -DE/DX = 0.0 ! ! A41 A(22,15,23) 108.3016 -DE/DX = 0.0 ! ! A42 A(6,16,17) 109.5145 -DE/DX = 0.0 ! ! A43 A(6,16,23) 113.9336 -DE/DX = 0.0 ! ! A44 A(17,16,19) 111.8978 -DE/DX = 0.0 ! ! A45 A(17,16,23) 104.915 -DE/DX = 0.0 ! ! A46 A(19,16,23) 107.1097 -DE/DX = 0.0 ! ! A47 A(3,17,16) 109.5177 -DE/DX = 0.0 ! ! A48 A(3,17,20) 109.4541 -DE/DX = 0.0 ! ! A49 A(3,17,22) 113.9136 -DE/DX = 0.0 ! ! A50 A(16,17,20) 111.8986 -DE/DX = 0.0 ! ! A51 A(16,17,22) 104.9166 -DE/DX = 0.0 ! ! A52 A(20,17,22) 107.1064 -DE/DX = 0.0 ! ! A53 A(13,18,14) 60.4387 -DE/DX = 0.0 ! ! A54 A(13,18,15) 107.6382 -DE/DX = 0.0 ! ! A55 A(14,18,15) 107.5543 -DE/DX = 0.0 ! ! A56 A(15,22,17) 109.0937 -DE/DX = 0.0 ! ! A57 A(15,23,16) 109.0899 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0064 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 179.126 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -179.1361 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.0037 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -57.7674 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 179.5165 -DE/DX = 0.0 ! ! D7 D(2,1,6,16) 58.9886 -DE/DX = 0.0 ! ! D8 D(2,1,6,19) 84.9637 -DE/DX = 0.0 ! ! D9 D(7,1,6,5) 121.3836 -DE/DX = 0.0 ! ! D10 D(7,1,6,12) -1.3326 -DE/DX = 0.0 ! ! D11 D(7,1,6,16) -121.8605 -DE/DX = 0.0 ! ! D12 D(7,1,6,19) -95.8854 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 57.7692 -DE/DX = 0.0 ! ! D14 D(1,2,3,9) -179.4979 -DE/DX = 0.0 ! ! D15 D(1,2,3,17) -58.9657 -DE/DX = 0.0 ! ! D16 D(8,2,3,4) -121.3843 -DE/DX = 0.0 ! ! D17 D(8,2,3,9) 1.3486 -DE/DX = 0.0 ! ! D18 D(8,2,3,17) 121.8808 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -54.7708 -DE/DX = 0.0 ! ! D20 D(2,3,4,10) 66.7529 -DE/DX = 0.0 ! ! D21 D(2,3,4,14) -176.8464 -DE/DX = 0.0 ! ! D22 D(9,3,4,5) -178.7159 -DE/DX = 0.0 ! ! D23 D(9,3,4,10) -57.1922 -DE/DX = 0.0 ! ! D24 D(9,3,4,14) 59.2085 -DE/DX = 0.0 ! ! D25 D(17,3,4,5) 60.3347 -DE/DX = 0.0 ! ! D26 D(17,3,4,10) -178.1416 -DE/DX = 0.0 ! ! D27 D(17,3,4,14) -61.7409 -DE/DX = 0.0 ! ! D28 D(2,3,17,16) 55.8613 -DE/DX = 0.0 ! ! D29 D(2,3,17,20) -67.1543 -DE/DX = 0.0 ! ! D30 D(2,3,17,22) 172.9861 -DE/DX = 0.0 ! ! D31 D(4,3,17,16) -60.3554 -DE/DX = 0.0 ! ! D32 D(4,3,17,20) 176.6291 -DE/DX = 0.0 ! ! D33 D(4,3,17,22) 56.7695 -DE/DX = 0.0 ! ! D34 D(9,3,17,16) 178.1944 -DE/DX = 0.0 ! ! D35 D(9,3,17,20) 55.1788 -DE/DX = 0.0 ! ! D36 D(9,3,17,22) -64.6808 -DE/DX = 0.0 ! ! D37 D(3,4,5,6) -0.0334 -DE/DX = 0.0 ! ! D38 D(3,4,5,11) 120.2826 -DE/DX = 0.0 ! ! D39 D(3,4,5,13) -120.6969 -DE/DX = 0.0 ! ! D40 D(10,4,5,6) -120.3754 -DE/DX = 0.0 ! ! D41 D(10,4,5,11) -0.0594 -DE/DX = 0.0 ! ! D42 D(10,4,5,13) 118.9611 -DE/DX = 0.0 ! ! D43 D(14,4,5,6) 120.5894 -DE/DX = 0.0 ! ! D44 D(14,4,5,11) -119.0947 -DE/DX = 0.0 ! ! D45 D(14,4,5,13) -0.0741 -DE/DX = 0.0 ! ! D46 D(3,4,14,18) 82.239 -DE/DX = 0.0 ! ! D47 D(5,4,14,18) -38.6717 -DE/DX = 0.0 ! ! D48 D(10,4,14,18) -160.0616 -DE/DX = 0.0 ! ! D49 D(4,5,6,1) 54.8177 -DE/DX = 0.0 ! ! D50 D(4,5,6,12) 178.7484 -DE/DX = 0.0 ! ! D51 D(4,5,6,16) -60.277 -DE/DX = 0.0 ! ! D52 D(4,5,6,19) -62.574 -DE/DX = 0.0 ! ! D53 D(11,5,6,1) -66.6906 -DE/DX = 0.0 ! ! D54 D(11,5,6,12) 57.24 -DE/DX = 0.0 ! ! D55 D(11,5,6,16) 178.2146 -DE/DX = 0.0 ! ! D56 D(11,5,6,19) 175.9177 -DE/DX = 0.0 ! ! D57 D(13,5,6,1) 176.9225 -DE/DX = 0.0 ! ! D58 D(13,5,6,12) -59.1468 -DE/DX = 0.0 ! ! D59 D(13,5,6,16) 61.8278 -DE/DX = 0.0 ! ! D60 D(13,5,6,19) 59.5308 -DE/DX = 0.0 ! ! D61 D(4,5,13,18) 38.7733 -DE/DX = 0.0 ! ! D62 D(6,5,13,18) -82.1666 -DE/DX = 0.0 ! ! D63 D(11,5,13,18) 160.1536 -DE/DX = 0.0 ! ! D64 D(1,6,16,17) -55.9117 -DE/DX = 0.0 ! ! D65 D(1,6,16,23) -173.0448 -DE/DX = 0.0 ! ! D66 D(5,6,16,17) 60.2939 -DE/DX = 0.0 ! ! D67 D(5,6,16,23) -56.8392 -DE/DX = 0.0 ! ! D68 D(12,6,16,17) -178.2369 -DE/DX = 0.0 ! ! D69 D(12,6,16,23) 64.63 -DE/DX = 0.0 ! ! D70 D(5,13,18,14) -42.3947 -DE/DX = 0.0 ! ! D71 D(5,13,18,15) 58.1798 -DE/DX = 0.0 ! ! D72 D(4,14,18,13) 42.3599 -DE/DX = 0.0 ! ! D73 D(4,14,18,15) -58.356 -DE/DX = 0.0 ! ! D74 D(21,15,18,13) 148.1762 -DE/DX = 0.0 ! ! D75 D(21,15,18,14) -148.0807 -DE/DX = 0.0 ! ! D76 D(22,15,18,13) -91.739 -DE/DX = 0.0 ! ! D77 D(22,15,18,14) -27.9959 -DE/DX = 0.0 ! ! D78 D(23,15,18,13) 28.0949 -DE/DX = 0.0 ! ! D79 D(23,15,18,14) 91.838 -DE/DX = 0.0 ! ! D80 D(18,15,22,17) 101.9167 -DE/DX = 0.0 ! ! D81 D(21,15,22,17) -137.7879 -DE/DX = 0.0 ! ! D82 D(23,15,22,17) -19.2241 -DE/DX = 0.0 ! ! D83 D(18,15,23,16) -101.8816 -DE/DX = 0.0 ! ! D84 D(21,15,23,16) 137.826 -DE/DX = 0.0 ! ! D85 D(22,15,23,16) 19.2613 -DE/DX = 0.0 ! ! D86 D(6,16,17,3) 0.0326 -DE/DX = 0.0 ! ! D87 D(6,16,17,20) 121.5878 -DE/DX = 0.0 ! ! D88 D(6,16,17,22) -122.6168 -DE/DX = 0.0 ! ! D89 D(19,16,17,3) -121.4991 -DE/DX = 0.0 ! ! D90 D(19,16,17,20) 0.0561 -DE/DX = 0.0 ! ! D91 D(19,16,17,22) 115.8515 -DE/DX = 0.0 ! ! D92 D(23,16,17,3) 122.703 -DE/DX = 0.0 ! ! D93 D(23,16,17,20) -115.7418 -DE/DX = 0.0 ! ! D94 D(23,16,17,22) 0.0536 -DE/DX = 0.0 ! ! D95 D(6,16,23,15) 108.1981 -DE/DX = 0.0 ! ! D96 D(17,16,23,15) -11.5662 -DE/DX = 0.0 ! ! D97 D(19,16,23,15) -130.6324 -DE/DX = 0.0 ! ! D98 D(3,17,22,15) -108.2803 -DE/DX = 0.0 ! ! D99 D(16,17,22,15) 11.4779 -DE/DX = 0.0 ! ! D100 D(20,17,22,15) 130.5443 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.989771 0.667626 -0.697008 2 6 0 -1.988998 -0.671910 -0.695160 3 6 0 -0.771926 -1.296213 -0.045008 4 6 0 -0.685986 -0.775896 1.416838 5 6 0 -0.687409 0.778614 1.414798 6 6 0 -0.773443 1.295096 -0.048422 7 1 0 -2.792457 1.272595 -1.110586 8 1 0 -2.791028 -1.278909 -1.107022 9 1 0 -0.795236 -2.389818 -0.066298 10 1 0 -1.535811 -1.167211 1.984856 11 1 0 -1.538574 1.169786 1.980931 12 1 0 -0.798153 2.388611 -0.072436 13 1 0 0.217875 1.179627 1.882023 14 1 0 0.220652 -1.173877 1.883947 15 6 0 2.312332 0.002529 0.309851 16 6 0 0.457725 0.776595 -0.836926 17 6 0 0.458908 -0.778247 -0.834460 18 1 0 2.182117 0.004800 1.404657 19 1 0 0.437189 1.183106 -1.852755 20 1 0 0.439987 -1.188018 -1.848997 21 1 0 3.382583 0.002616 0.070084 22 8 0 1.712720 -1.143965 -0.257048 23 8 0 1.711479 1.145995 -0.261872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339538 0.000000 3 C 2.401024 1.514502 0.000000 4 C 2.872622 2.483785 1.554062 0.000000 5 C 2.483584 2.872295 2.538323 1.554512 0.000000 6 C 1.514541 2.401033 2.591312 2.538433 1.554081 7 H 1.086894 2.144580 3.437554 3.875745 3.324576 8 H 2.144557 1.086891 2.281436 3.324770 3.875332 9 H 3.342555 2.184432 1.094061 2.194623 3.499176 10 H 3.281022 2.762823 2.172674 1.094521 2.197951 11 H 2.761721 3.279663 3.282275 2.197905 1.094534 12 H 2.184452 3.342557 3.685019 3.499231 2.194589 13 H 3.433256 3.865275 3.289823 2.203958 1.094828 14 H 3.865027 3.433121 2.172797 1.094793 2.203837 15 C 4.468133 4.468373 3.365309 3.289570 3.289629 16 C 2.453913 2.846879 2.536870 2.966101 2.526182 17 C 2.847010 2.454171 1.551281 2.525693 2.965977 18 H 4.718155 4.718619 3.538436 2.972482 2.972048 19 H 2.737080 3.266113 3.298019 3.973593 3.479258 20 H 3.267142 2.738188 2.175963 3.478985 3.973792 21 H 5.467436 5.467583 4.354325 4.355809 4.356060 22 O 4.145342 3.757325 2.498320 2.948077 3.500285 23 O 3.757317 4.145606 3.489801 3.501366 2.949721 6 7 8 9 10 6 C 0.000000 7 H 2.281472 0.000000 8 H 3.437556 2.551507 0.000000 9 H 3.685022 4.300314 2.510062 0.000000 10 H 3.283044 4.136855 3.338826 2.500091 0.000000 11 H 2.172418 3.337704 4.135240 4.173066 2.337002 12 H 1.094058 2.510078 4.300305 4.778434 4.173782 13 H 2.173168 4.245756 4.902274 4.190857 2.931491 14 H 3.289089 4.902171 4.245839 2.512767 1.759372 15 C 3.364684 5.448814 5.449211 3.939771 4.356850 16 C 1.551244 3.299180 3.853888 3.491412 3.964218 17 C 2.536788 3.854033 3.299551 2.181768 3.475448 18 H 3.537180 5.716654 5.717396 4.094208 3.941222 19 H 2.175728 3.315032 4.127835 4.180441 4.913652 20 H 3.298536 4.128990 3.316361 2.479539 4.313078 21 H 4.353976 6.413887 6.414153 4.816276 5.406056 22 O 3.489062 5.183136 4.585238 2.806845 3.947104 23 O 2.498526 4.584951 5.183340 4.338646 4.576418 11 12 13 14 15 11 H 0.000000 12 H 2.500015 0.000000 13 H 1.759259 2.512740 0.000000 14 H 2.932071 4.190074 2.353507 0.000000 15 C 4.357118 3.938864 2.871242 2.869989 0.000000 16 C 3.475648 2.181804 2.759102 3.356143 2.313837 17 C 3.963735 3.491400 3.357178 2.757359 2.313924 18 H 3.941171 4.092233 2.338022 2.338021 1.102525 19 H 4.312884 2.479688 3.741213 4.423257 3.096254 20 H 4.913481 4.181081 4.424430 3.739409 3.095756 21 H 5.406608 4.815791 3.831951 3.830410 1.096779 22 O 4.575250 4.337933 3.494176 2.609794 1.412572 23 O 3.948871 2.806819 2.613096 3.494126 1.412588 16 17 18 19 20 16 C 0.000000 17 C 1.554845 0.000000 18 H 2.931534 2.931937 0.000000 19 H 1.094340 2.210045 3.878648 0.000000 20 H 2.210047 1.094329 3.878672 2.371128 0.000000 21 H 3.158561 3.158453 1.795050 3.710285 3.709360 22 O 2.366394 1.428005 2.073948 3.096533 2.038649 23 O 1.427950 2.366326 2.073920 2.038652 3.095687 21 22 23 21 H 0.000000 22 O 2.051855 0.000000 23 O 2.051853 2.289966 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 2.018005 -0.670720 -0.669434 2 6 0 2.018323 0.668817 -0.670669 3 6 0 0.797704 1.295599 -0.029615 4 6 0 0.702152 0.778719 1.432853 5 6 0 0.702309 -0.775793 1.434394 6 6 0 0.797110 -1.295712 -0.027065 7 1 0 2.822776 -1.277288 -1.076568 8 1 0 2.823424 1.274218 -1.078875 9 1 0 0.822047 2.389133 -0.053270 10 1 0 1.548713 1.170653 2.005301 11 1 0 1.549578 -1.166348 2.006763 12 1 0 0.821071 -2.389299 -0.048411 13 1 0 -0.206222 -1.174996 1.896840 14 1 0 -0.207075 1.178507 1.893340 15 6 0 -2.289791 0.000170 0.308836 16 6 0 -0.428652 -0.778033 -0.824481 17 6 0 -0.428571 0.776811 -0.825595 18 1 0 -2.166459 0.000316 1.404441 19 1 0 -0.402069 -1.186898 -1.839224 20 1 0 -0.402939 1.184230 -1.840932 21 1 0 -3.358514 0.000397 0.062348 22 8 0 -1.685685 1.144872 -0.256917 23 8 0 -1.686298 -1.145094 -0.256471 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0111711 1.1809390 1.0822213 ********************************************************************** 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 -10.27627 -10.23796 -10.23777 Alpha occ. eigenvalues -- -10.19215 -10.19212 -10.18530 -10.18446 -10.18258 Alpha occ. eigenvalues -- -10.18240 -1.08213 -0.99184 -0.86267 -0.75234 Alpha occ. eigenvalues -- -0.74956 -0.74119 -0.64161 -0.61846 -0.59222 Alpha occ. eigenvalues -- -0.58780 -0.52793 -0.50961 -0.49770 -0.48525 Alpha occ. eigenvalues -- -0.44841 -0.43791 -0.43327 -0.40530 -0.40504 Alpha occ. eigenvalues -- -0.39500 -0.38605 -0.37600 -0.35190 -0.33602 Alpha occ. eigenvalues -- -0.32369 -0.30711 -0.29992 -0.26217 -0.26130 Alpha occ. eigenvalues -- -0.23775 Alpha virt. eigenvalues -- 0.01201 0.08130 0.10154 0.10907 0.13086 Alpha virt. eigenvalues -- 0.13593 0.14069 0.14497 0.15472 0.17189 Alpha virt. eigenvalues -- 0.17330 0.17612 0.20202 0.20530 0.21061 Alpha virt. eigenvalues -- 0.22032 0.22374 0.22762 0.23990 0.24679 Alpha virt. eigenvalues -- 0.25521 0.28057 0.31704 0.34530 0.39849 Alpha virt. eigenvalues -- 0.42233 0.48770 0.50025 0.51630 0.53852 Alpha virt. eigenvalues -- 0.55200 0.55504 0.56425 0.59581 0.59595 Alpha virt. eigenvalues -- 0.61126 0.62247 0.63526 0.64069 0.66714 Alpha virt. eigenvalues -- 0.67519 0.67869 0.71088 0.71148 0.76826 Alpha virt. eigenvalues -- 0.78473 0.80787 0.81101 0.82510 0.83159 Alpha virt. eigenvalues -- 0.84534 0.84833 0.85258 0.86462 0.86755 Alpha virt. eigenvalues -- 0.88024 0.89907 0.91606 0.92079 0.93393 Alpha virt. eigenvalues -- 0.94095 0.94861 0.96369 1.02700 1.03191 Alpha virt. eigenvalues -- 1.08793 1.10642 1.11231 1.16023 1.17466 Alpha virt. eigenvalues -- 1.19813 1.21362 1.25612 1.30458 1.33023 Alpha virt. eigenvalues -- 1.37329 1.39215 1.48497 1.48905 1.53236 Alpha virt. eigenvalues -- 1.58345 1.60907 1.62624 1.63873 1.67130 Alpha virt. eigenvalues -- 1.69920 1.71229 1.74347 1.76611 1.77149 Alpha virt. eigenvalues -- 1.78109 1.83559 1.83726 1.87129 1.90593 Alpha virt. eigenvalues -- 1.92551 1.93275 1.99701 2.01111 2.01489 Alpha virt. eigenvalues -- 2.02190 2.05139 2.05689 2.07271 2.09667 Alpha virt. eigenvalues -- 2.12515 2.12977 2.18747 2.21055 2.21595 Alpha virt. eigenvalues -- 2.24428 2.26295 2.31051 2.36656 2.37332 Alpha virt. eigenvalues -- 2.39142 2.41215 2.44108 2.46292 2.46848 Alpha virt. eigenvalues -- 2.48832 2.54470 2.57268 2.62364 2.66997 Alpha virt. eigenvalues -- 2.67639 2.69542 2.70679 2.72706 2.77724 Alpha virt. eigenvalues -- 2.82118 2.82561 2.86897 2.89875 2.92696 Alpha virt. eigenvalues -- 2.99062 3.15556 4.01838 4.17455 4.21422 Alpha virt. eigenvalues -- 4.26814 4.27421 4.41466 4.42806 4.56023 Alpha virt. eigenvalues -- 4.56463 4.71283 5.03150 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.15183 -19.15183 -10.27627 -10.23796 -10.23777 1 1 C 1S 0.00003 0.00001 -0.00003 -0.00009 0.00008 2 2S 0.00013 0.00005 -0.00009 -0.00022 0.00022 3 2PX -0.00003 -0.00001 0.00002 0.00007 -0.00009 4 2PY 0.00000 0.00002 -0.00005 -0.00002 -0.00004 5 2PZ 0.00000 0.00000 0.00002 -0.00002 0.00011 6 3S -0.00111 -0.00012 0.00015 0.00059 0.00006 7 3PX 0.00064 0.00006 -0.00033 -0.00023 0.00018 8 3PY -0.00026 0.00015 0.00029 -0.00011 0.00053 9 3PZ -0.00019 0.00002 0.00014 0.00008 -0.00009 10 4XX 0.00000 0.00000 0.00000 0.00001 -0.00001 11 4YY 0.00004 0.00001 -0.00002 -0.00005 0.00014 12 4ZZ 0.00006 0.00004 -0.00003 -0.00011 0.00012 13 4XY 0.00000 -0.00001 0.00000 0.00001 0.00004 14 4XZ 0.00001 0.00000 -0.00002 0.00004 -0.00006 15 4YZ 0.00001 0.00000 0.00000 -0.00006 0.00003 16 2 C 1S -0.00002 0.00003 -0.00003 -0.00009 -0.00008 17 2S -0.00008 0.00012 -0.00009 -0.00022 -0.00022 18 2PX 0.00002 -0.00003 0.00002 0.00007 0.00009 19 2PY -0.00001 -0.00001 0.00005 0.00002 -0.00004 20 2PZ -0.00001 0.00000 0.00002 -0.00002 -0.00011 21 3S 0.00082 -0.00075 0.00015 0.00060 -0.00006 22 3PX -0.00048 0.00042 -0.00033 -0.00023 -0.00018 23 3PY -0.00029 0.00003 -0.00029 0.00010 0.00053 24 3PZ 0.00017 -0.00010 0.00014 0.00008 0.00009 25 4XX 0.00000 0.00000 0.00000 0.00001 0.00001 26 4YY -0.00002 0.00003 -0.00002 -0.00005 -0.00014 27 4ZZ -0.00003 0.00007 -0.00003 -0.00011 -0.00012 28 4XY 0.00001 0.00001 0.00000 -0.00001 0.00004 29 4XZ -0.00001 0.00001 -0.00002 0.00004 0.00006 30 4YZ 0.00001 -0.00001 0.00000 0.00006 0.00003 31 3 C 1S 0.00000 0.00001 0.00005 0.00134 0.00129 32 2S 0.00000 0.00004 0.00020 -0.00022 -0.00056 33 2PX 0.00001 -0.00005 0.00000 0.00008 -0.00023 34 2PY 0.00001 0.00000 -0.00004 0.00006 0.00005 35 2PZ 0.00000 0.00001 0.00003 -0.00001 -0.00025 36 3S -0.00042 0.00027 -0.00125 0.00326 0.00682 37 3PX -0.00006 0.00029 0.00031 -0.00183 -0.00258 38 3PY 0.00018 -0.00008 0.00079 -0.00066 -0.00225 39 3PZ -0.00011 -0.00023 -0.00064 -0.00045 -0.00021 40 4XX -0.00002 0.00000 0.00002 -0.00023 -0.00015 41 4YY -0.00002 0.00002 0.00003 -0.00012 -0.00024 42 4ZZ -0.00001 0.00002 0.00004 -0.00023 -0.00025 43 4XY 0.00001 -0.00003 -0.00003 0.00002 0.00006 44 4XZ 0.00002 0.00000 0.00004 -0.00006 -0.00006 45 4YZ 0.00001 0.00000 0.00002 -0.00003 -0.00001 46 4 C 1S -0.00001 -0.00001 -0.00005 -0.00010 -0.00017 47 2S -0.00003 -0.00006 -0.00012 -0.00020 -0.00046 48 2PX 0.00004 -0.00002 0.00010 0.00012 0.00015 49 2PY 0.00001 0.00003 0.00004 0.00004 -0.00004 50 2PZ 0.00002 -0.00003 0.00000 0.00015 0.00026 51 3S 0.00023 0.00032 0.00102 0.00002 0.00081 52 3PX -0.00019 -0.00002 -0.00030 -0.00054 -0.00164 53 3PY -0.00007 0.00005 0.00011 -0.00015 -0.00106 54 3PZ -0.00023 0.00002 -0.00051 -0.00019 -0.00038 55 4XX -0.00004 -0.00001 -0.00008 -0.00006 -0.00011 56 4YY -0.00002 -0.00001 -0.00006 -0.00010 -0.00014 57 4ZZ -0.00001 -0.00002 0.00000 -0.00006 -0.00016 58 4XY 0.00001 0.00000 -0.00004 0.00001 0.00008 59 4XZ -0.00002 0.00002 -0.00002 0.00004 0.00005 60 4YZ 0.00000 0.00000 -0.00002 -0.00001 0.00008 61 5 C 1S 0.00000 -0.00002 -0.00005 -0.00010 0.00017 62 2S -0.00001 -0.00007 -0.00012 -0.00020 0.00046 63 2PX -0.00005 0.00001 0.00010 0.00012 -0.00015 64 2PY -0.00001 -0.00003 -0.00004 -0.00004 -0.00004 65 2PZ -0.00003 -0.00001 0.00000 0.00015 -0.00026 66 3S 0.00000 0.00040 0.00102 0.00002 -0.00081 67 3PX 0.00015 -0.00013 -0.00031 -0.00055 0.00163 68 3PY -0.00009 0.00000 -0.00011 0.00016 -0.00106 69 3PZ 0.00019 -0.00012 -0.00051 -0.00019 0.00037 70 4XX 0.00003 -0.00003 -0.00008 -0.00006 0.00011 71 4YY 0.00001 -0.00002 -0.00006 -0.00010 0.00014 72 4ZZ 0.00000 -0.00002 0.00000 -0.00006 0.00016 73 4XY 0.00001 0.00000 0.00004 -0.00002 0.00008 74 4XZ 0.00003 0.00001 -0.00002 0.00005 -0.00005 75 4YZ 0.00000 0.00000 0.00002 0.00001 0.00008 76 6 C 1S 0.00001 0.00000 0.00005 0.00134 -0.00129 77 2S 0.00003 0.00003 0.00020 -0.00023 0.00056 78 2PX -0.00004 -0.00004 0.00000 0.00008 0.00023 79 2PY 0.00001 -0.00001 0.00004 -0.00006 0.00005 80 2PZ 0.00001 0.00001 0.00003 -0.00001 0.00025 81 3S 0.00049 -0.00004 -0.00126 0.00331 -0.00680 82 3PX 0.00022 0.00020 0.00031 -0.00185 0.00256 83 3PY 0.00019 -0.00004 -0.00080 0.00068 -0.00224 84 3PZ -0.00005 -0.00025 -0.00064 -0.00045 0.00021 85 4XX 0.00002 -0.00001 0.00002 -0.00023 0.00014 86 4YY 0.00003 0.00001 0.00003 -0.00012 0.00023 87 4ZZ 0.00001 0.00001 0.00004 -0.00023 0.00025 88 4XY 0.00003 0.00002 0.00003 -0.00002 0.00006 89 4XZ -0.00002 0.00001 0.00004 -0.00006 0.00006 90 4YZ 0.00001 0.00000 -0.00002 0.00003 -0.00001 91 7 H 1S -0.00001 0.00002 0.00004 0.00001 0.00001 92 2S -0.00018 0.00002 0.00018 0.00000 0.00004 93 8 H 1S 0.00002 0.00000 0.00004 0.00001 -0.00001 94 2S 0.00015 -0.00009 0.00018 0.00000 -0.00004 95 9 H 1S -0.00001 0.00001 0.00000 -0.00014 -0.00010 96 2S -0.00003 0.00002 -0.00026 0.00016 0.00019 97 10 H 1S 0.00003 -0.00002 0.00000 0.00003 0.00009 98 2S 0.00012 -0.00005 0.00017 0.00048 0.00100 99 11 H 1S -0.00004 0.00000 0.00000 0.00003 -0.00009 100 2S -0.00013 0.00003 0.00017 0.00049 -0.00099 101 12 H 1S 0.00001 0.00001 0.00000 -0.00014 0.00010 102 2S 0.00004 0.00000 -0.00026 0.00016 -0.00019 103 13 H 1S 0.00008 0.00000 -0.00009 -0.00002 0.00019 104 2S -0.00014 -0.00013 -0.00016 -0.00039 0.00046 105 14 H 1S -0.00006 0.00005 -0.00009 -0.00002 -0.00019 106 2S 0.00004 -0.00019 -0.00016 -0.00039 -0.00046 107 15 C 1S 0.00001 0.00002 0.99305 0.00004 0.00000 108 2S 0.00012 0.00038 0.04869 -0.00066 0.00000 109 2PX 0.00006 0.00017 0.00080 -0.00003 0.00000 110 2PY -0.00041 0.00013 0.00000 0.00000 -0.00016 111 2PZ -0.00006 -0.00020 -0.00055 -0.00008 0.00000 112 3S -0.00093 -0.00283 -0.01389 0.00267 0.00001 113 3PX -0.00017 -0.00051 -0.00081 0.00169 0.00000 114 3PY 0.00115 -0.00038 0.00000 0.00000 -0.00002 115 3PZ 0.00021 0.00064 -0.00020 -0.00042 0.00000 116 4XX 0.00003 0.00008 -0.00873 0.00008 0.00000 117 4YY 0.00012 0.00036 -0.00871 -0.00002 0.00000 118 4ZZ 0.00003 0.00008 -0.00878 -0.00010 0.00000 119 4XY -0.00011 0.00004 0.00000 0.00000 0.00000 120 4XZ -0.00002 -0.00007 -0.00005 -0.00021 0.00000 121 4YZ 0.00014 -0.00005 0.00000 0.00000 -0.00004 122 16 C 1S 0.00001 0.00000 -0.00016 0.70434 -0.70045 123 2S 0.00016 0.00013 -0.00039 0.03522 -0.03645 124 2PX -0.00030 -0.00011 -0.00001 -0.00041 0.00030 125 2PY -0.00012 -0.00006 -0.00015 0.00009 0.00004 126 2PZ 0.00013 0.00004 -0.00001 0.00042 -0.00051 127 3S -0.00199 -0.00066 0.00126 -0.01061 0.02620 128 3PX 0.00143 0.00023 -0.00074 -0.00038 0.00034 129 3PY 0.00034 0.00028 0.00051 0.00063 0.00514 130 3PZ -0.00054 0.00002 0.00091 -0.00153 0.00478 131 4XX 0.00021 0.00005 0.00011 -0.00616 0.00585 132 4YY 0.00009 -0.00002 -0.00007 -0.00645 0.00580 133 4ZZ 0.00005 0.00001 -0.00005 -0.00610 0.00567 134 4XY 0.00008 0.00005 -0.00003 0.00006 0.00001 135 4XZ -0.00008 -0.00003 -0.00014 -0.00009 0.00006 136 4YZ -0.00004 -0.00003 0.00001 0.00011 0.00003 137 17 C 1S -0.00001 0.00000 -0.00016 0.70009 0.70470 138 2S -0.00005 0.00020 -0.00039 0.03500 0.03667 139 2PX 0.00018 -0.00027 -0.00001 -0.00041 -0.00030 140 2PY -0.00006 0.00012 0.00015 -0.00009 0.00004 141 2PZ -0.00008 0.00011 -0.00001 0.00042 0.00051 142 3S 0.00121 -0.00172 0.00126 -0.01044 -0.02627 143 3PX -0.00101 0.00103 -0.00074 -0.00038 -0.00034 144 3PY 0.00011 -0.00043 -0.00050 -0.00066 0.00513 145 3PZ 0.00045 -0.00030 0.00090 -0.00150 -0.00480 146 4XX -0.00013 0.00017 0.00011 -0.00612 -0.00589 147 4YY -0.00009 0.00004 -0.00007 -0.00641 -0.00584 148 4ZZ -0.00003 0.00003 -0.00005 -0.00607 -0.00571 149 4XY 0.00003 -0.00009 0.00003 -0.00006 0.00001 150 4XZ 0.00004 -0.00007 -0.00014 -0.00009 -0.00006 151 4YZ -0.00001 0.00005 -0.00001 -0.00011 0.00003 152 18 H 1S 0.00004 0.00012 -0.00003 -0.00017 0.00000 153 2S 0.00002 0.00006 0.00294 -0.00031 0.00000 154 19 H 1S 0.00009 0.00006 0.00005 -0.00019 -0.00015 155 2S 0.00001 0.00009 0.00025 0.00148 -0.00095 156 20 H 1S -0.00004 0.00010 0.00005 -0.00019 0.00015 157 2S 0.00004 0.00008 0.00025 0.00147 0.00095 158 21 H 1S 0.00005 0.00016 -0.00018 -0.00001 0.00000 159 2S 0.00004 0.00011 0.00230 0.00035 0.00000 160 22 O 1S -0.44722 0.88625 -0.00008 -0.00006 -0.00019 161 2S -0.01153 0.02298 -0.00003 -0.00010 -0.00066 162 2PX -0.00015 0.00029 0.00010 -0.00009 -0.00006 163 2PY 0.00039 -0.00072 0.00002 -0.00001 0.00002 164 2PZ -0.00002 0.00007 -0.00006 0.00005 0.00000 165 3S -0.00610 0.01185 0.00133 0.00107 0.00555 166 3PX -0.00025 0.00030 -0.00062 0.00055 0.00151 167 3PY 0.00009 -0.00043 0.00027 0.00042 -0.00060 168 3PZ 0.00003 -0.00010 0.00033 -0.00027 -0.00005 169 4XX 0.00374 -0.00737 -0.00018 -0.00036 -0.00054 170 4YY 0.00370 -0.00744 -0.00050 -0.00004 -0.00049 171 4ZZ 0.00372 -0.00735 -0.00001 -0.00016 -0.00042 172 4XY 0.00001 0.00000 -0.00016 0.00008 0.00010 173 4XZ 0.00001 0.00004 0.00017 0.00022 0.00029 174 4YZ -0.00001 0.00002 0.00022 -0.00002 -0.00009 175 23 O 1S 0.88625 0.44723 -0.00008 -0.00007 0.00019 176 2S 0.02293 0.01163 -0.00003 -0.00010 0.00066 177 2PX 0.00029 0.00014 0.00010 -0.00009 0.00006 178 2PY 0.00074 0.00035 -0.00002 0.00001 0.00002 179 2PZ 0.00005 0.00004 -0.00006 0.00005 0.00000 180 3S 0.01194 0.00591 0.00133 0.00110 -0.00554 181 3PX 0.00038 0.00009 -0.00062 0.00055 -0.00151 182 3PY 0.00033 0.00029 -0.00027 -0.00042 -0.00060 183 3PZ -0.00009 -0.00006 0.00032 -0.00027 0.00004 184 4XX -0.00739 -0.00370 -0.00018 -0.00036 0.00054 185 4YY -0.00740 -0.00379 -0.00050 -0.00005 0.00049 186 4ZZ 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115 3PZ 0.23889 116 4XX 0.01353 117 4YY 0.00484 118 4ZZ 0.01366 119 4XY 0.01893 120 4XZ 0.00673 121 4YZ 0.02049 122 16 C 1S 1.99263 123 2S 0.69813 124 2PX 0.60437 125 2PY 0.70704 126 2PZ 0.71234 127 3S 0.48230 128 3PX 0.13461 129 3PY 0.23692 130 3PZ 0.25908 131 4XX 0.00562 132 4YY -0.00070 133 4ZZ 0.00760 134 4XY 0.01050 135 4XZ 0.01487 136 4YZ 0.00797 137 17 C 1S 1.99263 138 2S 0.69813 139 2PX 0.60444 140 2PY 0.70694 141 2PZ 0.71234 142 3S 0.48232 143 3PX 0.13472 144 3PY 0.23686 145 3PZ 0.25914 146 4XX 0.00560 147 4YY -0.00071 148 4ZZ 0.00764 149 4XY 0.01051 150 4XZ 0.01485 151 4YZ 0.00795 152 18 H 1S 0.54357 153 2S 0.33685 154 19 H 1S 0.53954 155 2S 0.31923 156 20 H 1S 0.53954 157 2S 0.31923 158 21 H 1S 0.54162 159 2S 0.31449 160 22 O 1S 1.99233 161 2S 0.89297 162 2PX 0.89258 163 2PY 0.95961 164 2PZ 1.06544 165 3S 1.02004 166 3PX 0.48943 167 3PY 0.56363 168 3PZ 0.62259 169 4XX 0.00514 170 4YY -0.00268 171 4ZZ -0.00985 172 4XY 0.00757 173 4XZ 0.00338 174 4YZ 0.00547 175 23 O 1S 1.99233 176 2S 0.89298 177 2PX 0.89247 178 2PY 0.95955 179 2PZ 1.06559 180 3S 1.02003 181 3PX 0.48934 182 3PY 0.56354 183 3PZ 0.62277 184 4XX 0.00515 185 4YY -0.00267 186 4ZZ -0.00986 187 4XY 0.00756 188 4XZ 0.00338 189 4YZ 0.00547 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.978535 0.654521 -0.051463 -0.033376 -0.025718 0.345727 2 C 0.654521 4.978287 0.345862 -0.025719 -0.033377 -0.051482 3 C -0.051463 0.345862 5.070566 0.345660 -0.039864 0.009567 4 C -0.033376 -0.025719 0.345660 5.086297 0.357689 -0.039841 5 C -0.025718 -0.033377 -0.039864 0.357689 5.086255 0.345659 6 C 0.345727 -0.051482 0.009567 -0.039841 0.345659 5.070738 7 H 0.366285 -0.047065 0.005507 -0.000175 0.003486 -0.041990 8 H -0.047078 0.366292 -0.041994 0.003486 -0.000176 0.005509 9 H 0.006780 -0.035315 0.370084 -0.040581 0.005164 -0.000013 10 H 0.002120 -0.004795 -0.030464 0.368602 -0.030332 0.001618 11 H -0.004810 0.002126 0.001610 -0.030332 0.368597 -0.030482 12 H -0.035309 0.006780 -0.000012 0.005163 -0.040588 0.370084 13 H 0.005137 0.000880 0.001510 -0.032827 0.362100 -0.033514 14 H 0.000879 0.005137 -0.033555 0.362100 -0.032830 0.001500 15 C -0.000127 -0.000128 0.001069 0.000590 0.000600 0.001053 16 C -0.033692 -0.017405 -0.048237 -0.024562 -0.025753 0.347036 17 C -0.017410 -0.033693 0.347054 -0.025775 -0.024561 -0.048235 18 H -0.000111 -0.000110 0.002686 -0.001134 -0.001143 0.002691 19 H 0.002428 0.001581 0.003265 0.000109 0.006116 -0.063414 20 H 0.001584 0.002421 -0.063369 0.006115 0.000109 0.003271 21 H 0.000015 0.000015 -0.000425 0.000148 0.000148 -0.000425 22 O 0.000847 0.002473 -0.045150 -0.001641 0.000884 -0.001106 23 O 0.002474 0.000846 -0.001090 0.000876 -0.001591 -0.045133 7 8 9 10 11 12 1 C 0.366285 -0.047078 0.006780 0.002120 -0.004810 -0.035309 2 C -0.047065 0.366292 -0.035315 -0.004795 0.002126 0.006780 3 C 0.005507 -0.041994 0.370084 -0.030464 0.001610 -0.000012 4 C -0.000175 0.003486 -0.040581 0.368602 -0.030332 0.005163 5 C 0.003486 -0.000176 0.005164 -0.030332 0.368597 -0.040588 6 C -0.041990 0.005509 -0.000013 0.001618 -0.030482 0.370084 7 H 0.592973 -0.006583 -0.000131 -0.000003 0.000494 -0.005886 8 H -0.006583 0.592985 -0.005885 0.000492 -0.000003 -0.000131 9 H -0.000131 -0.005885 0.610137 -0.002398 -0.000145 0.000000 10 H -0.000003 0.000492 -0.002398 0.591146 -0.010644 -0.000145 11 H 0.000494 -0.000003 -0.000145 -0.010644 0.591184 -0.002392 12 H -0.005886 -0.000131 0.000000 -0.000145 -0.002392 0.610127 13 H -0.000181 0.000019 -0.000134 0.004161 -0.035724 -0.001204 14 H 0.000019 -0.000181 -0.001198 -0.035702 0.004166 -0.000135 15 C 0.000001 0.000001 -0.000360 0.000016 0.000016 -0.000361 16 C 0.002218 0.000008 0.005515 0.000200 0.004507 -0.036978 17 C 0.000008 0.002220 -0.036979 0.004506 0.000200 0.005517 18 H 0.000000 0.000000 0.000073 0.000022 0.000023 0.000073 19 H 0.000336 0.000010 -0.000168 0.000008 -0.000159 -0.004988 20 H 0.000010 0.000333 -0.004993 -0.000159 0.000008 -0.000168 21 H 0.000000 0.000000 -0.000002 -0.000002 -0.000002 -0.000002 22 O 0.000003 -0.000051 0.000841 0.000157 -0.000019 -0.000074 23 O -0.000051 0.000003 -0.000074 -0.000019 0.000155 0.000841 13 14 15 16 17 18 1 C 0.005137 0.000879 -0.000127 -0.033692 -0.017410 -0.000111 2 C 0.000880 0.005137 -0.000128 -0.017405 -0.033693 -0.000110 3 C 0.001510 -0.033555 0.001069 -0.048237 0.347054 0.002686 4 C -0.032827 0.362100 0.000590 -0.024562 -0.025775 -0.001134 5 C 0.362100 -0.032830 0.000600 -0.025753 -0.024561 -0.001143 6 C -0.033514 0.001500 0.001053 0.347036 -0.048235 0.002691 7 H -0.000181 0.000019 0.000001 0.002218 0.000008 0.000000 8 H 0.000019 -0.000181 0.000001 0.000008 0.002220 0.000000 9 H -0.000134 -0.001198 -0.000360 0.005515 -0.036979 0.000073 10 H 0.004161 -0.035702 0.000016 0.000200 0.004506 0.000022 11 H -0.035724 0.004166 0.000016 0.004507 0.000200 0.000023 12 H -0.001204 -0.000135 -0.000361 -0.036978 0.005517 0.000073 13 H 0.587435 -0.010011 -0.000479 -0.009860 0.002521 0.000195 14 H -0.010011 0.587346 -0.000484 0.002530 -0.009903 0.000185 15 C -0.000479 -0.000484 4.642253 -0.057800 -0.057822 0.352758 16 C -0.009860 0.002530 -0.057800 4.895914 0.330843 0.001980 17 C 0.002521 -0.009903 -0.057822 0.330843 4.896125 0.002006 18 H 0.000195 0.000185 0.352758 0.001980 0.002006 0.701678 19 H 0.000253 -0.000040 0.005706 0.375369 -0.036456 -0.000609 20 H -0.000040 0.000256 0.005700 -0.036467 0.375358 -0.000609 21 H 0.000119 0.000120 0.373261 0.002851 0.002839 -0.073344 22 O -0.000388 0.009480 0.264158 -0.032050 0.227082 -0.053458 23 O 0.009405 -0.000387 0.264192 0.227119 -0.032071 -0.053436 19 20 21 22 23 1 C 0.002428 0.001584 0.000015 0.000847 0.002474 2 C 0.001581 0.002421 0.000015 0.002473 0.000846 3 C 0.003265 -0.063369 -0.000425 -0.045150 -0.001090 4 C 0.000109 0.006115 0.000148 -0.001641 0.000876 5 C 0.006116 0.000109 0.000148 0.000884 -0.001591 6 C -0.063414 0.003271 -0.000425 -0.001106 -0.045133 7 H 0.000336 0.000010 0.000000 0.000003 -0.000051 8 H 0.000010 0.000333 0.000000 -0.000051 0.000003 9 H -0.000168 -0.004993 -0.000002 0.000841 -0.000074 10 H 0.000008 -0.000159 -0.000002 0.000157 -0.000019 11 H -0.000159 0.000008 -0.000002 -0.000019 0.000155 12 H -0.004988 -0.000168 -0.000002 -0.000074 0.000841 13 H 0.000253 -0.000040 0.000119 -0.000388 0.009405 14 H -0.000040 0.000256 0.000120 0.009480 -0.000387 15 C 0.005706 0.005700 0.373261 0.264158 0.264192 16 C 0.375369 -0.036467 0.002851 -0.032050 0.227119 17 C -0.036456 0.375358 0.002839 0.227082 -0.032071 18 H -0.000609 -0.000609 -0.073344 -0.053458 -0.053436 19 H 0.614965 -0.006021 0.000244 0.002700 -0.042466 20 H -0.006021 0.614966 0.000245 -0.042475 0.002697 21 H 0.000244 0.000245 0.617410 -0.033546 -0.033549 22 O 0.002700 -0.042475 -0.033546 8.257515 -0.048532 23 O -0.042466 0.002697 -0.033549 -0.048532 8.257432 Mulliken charges: 1 1 C -0.118238 2 C -0.118131 3 C -0.148817 4 C -0.280872 5 C -0.280874 6 C -0.148817 7 H 0.130725 8 H 0.130725 9 H 0.129782 10 H 0.141614 11 H 0.141626 12 H 0.129788 13 H 0.150625 14 H 0.150707 15 C 0.206187 16 C 0.126714 17 C 0.126625 18 H 0.119583 19 H 0.141231 20 H 0.141228 21 H 0.143882 22 O -0.507652 23 O -0.507641 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012487 2 C 0.012594 3 C -0.019035 4 C 0.011449 5 C 0.011377 6 C -0.019029 15 C 0.469652 16 C 0.267945 17 C 0.267852 22 O -0.507652 23 O -0.507641 Electronic spatial extent (au): = 1323.8486 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3954 Y= -0.0002 Z= 0.1104 Tot= 1.3998 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.4619 YY= -66.6816 ZZ= -63.4997 XY= -0.0029 XZ= -2.2573 YZ= -0.0009 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4192 YY= -1.8005 ZZ= 1.3813 XY= -0.0029 XZ= -2.2573 YZ= -0.0009 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.0500 YYY= -0.0077 ZZZ= -2.8511 XYY= 8.7959 XXY= 0.0077 XXZ= 1.6095 XZZ= -5.9633 YZZ= 0.0022 YYZ= -2.2179 XYZ= -0.0043 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -849.5342 YYYY= -446.1534 ZZZZ= -383.3143 XXXY= -0.0274 XXXZ= -18.3836 YYYX= -0.0108 YYYZ= -0.0038 ZZZX= 7.7428 ZZZY= -0.0116 XXYY= -234.1561 XXZZ= -209.5825 YYZZ= -135.8117 XXYZ= -0.0012 YYXZ= -4.0990 ZZXY= 0.0120 N-N= 6.768551170518D+02 E-N=-2.518903095295D+03 KE= 4.960162232011D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.151833 29.025956 2 O -19.151827 29.025939 3 O -10.276268 15.888565 4 O -10.237957 15.886705 5 O -10.237774 15.895166 6 O -10.192146 15.895086 7 O -10.192118 15.885744 8 O -10.185303 15.874785 9 O -10.184460 15.888908 10 O -10.182583 15.882800 11 O -10.182399 15.889117 12 O -1.082132 2.272844 13 O -0.991840 2.735965 14 O -0.862670 1.369777 15 O -0.752341 1.585595 16 O -0.749555 1.504827 17 O -0.741193 1.508589 18 O -0.641607 1.710404 19 O -0.618458 1.580693 20 O -0.592215 1.505158 21 O -0.587798 1.481389 22 O -0.527928 1.019435 23 O -0.509611 1.090675 24 O -0.497700 1.537159 25 O -0.485245 1.473057 26 O -0.448412 1.148224 27 O -0.437910 1.530728 28 O -0.433275 1.390497 29 O -0.405297 1.380337 30 O -0.405038 1.341359 31 O -0.394998 1.177511 32 O -0.386054 1.201104 33 O -0.376004 1.489552 34 O -0.351897 1.595792 35 O -0.336021 2.229403 36 O -0.323686 1.654953 37 O -0.307107 1.458603 38 O -0.299922 1.564429 39 O -0.262172 2.082101 40 O -0.261302 1.599140 41 O -0.237754 1.750042 42 V 0.012007 1.420244 43 V 0.081304 0.928791 44 V 0.101540 1.056394 45 V 0.109070 0.991290 46 V 0.130859 1.876181 47 V 0.135929 1.152464 48 V 0.140687 1.548945 49 V 0.144974 1.064806 50 V 0.154717 1.195165 51 V 0.171892 1.351200 52 V 0.173295 1.565575 53 V 0.176120 1.276485 54 V 0.202018 1.728165 55 V 0.205301 1.205635 56 V 0.210613 1.598422 57 V 0.220321 1.669219 58 V 0.223740 1.688386 59 V 0.227617 1.186399 60 V 0.239901 1.564961 61 V 0.246793 1.894511 62 V 0.255205 1.660587 63 V 0.280572 1.671590 64 V 0.317037 2.497570 65 V 0.345305 1.893544 66 V 0.398492 2.188332 67 V 0.422327 2.113592 68 V 0.487705 1.683021 69 V 0.500247 1.875678 70 V 0.516298 1.797359 71 V 0.538519 1.936504 72 V 0.552004 2.648892 73 V 0.555040 2.022728 74 V 0.564252 2.299439 75 V 0.595808 2.316353 76 V 0.595945 2.435471 77 V 0.611264 2.341491 78 V 0.622468 2.206682 79 V 0.635261 2.521626 80 V 0.640689 2.283486 81 V 0.667136 2.359657 82 V 0.675187 2.460317 83 V 0.678693 2.701878 84 V 0.710882 2.371331 85 V 0.711477 2.258150 86 V 0.768265 2.209248 87 V 0.784734 2.153133 88 V 0.807871 2.693096 89 V 0.811005 2.247624 90 V 0.825095 2.396144 91 V 0.831592 2.609532 92 V 0.845340 2.782219 93 V 0.848328 2.794919 94 V 0.852584 2.491795 95 V 0.864623 2.688629 96 V 0.867552 2.607210 97 V 0.880243 2.586423 98 V 0.899066 2.533536 99 V 0.916061 2.689750 100 V 0.920786 2.403024 101 V 0.933933 2.519922 102 V 0.940949 2.863455 103 V 0.948608 2.797835 104 V 0.963693 2.539226 105 V 1.027000 2.599154 106 V 1.031913 2.801878 107 V 1.087929 2.313035 108 V 1.106419 2.873760 109 V 1.112311 3.113125 110 V 1.160233 2.385303 111 V 1.174661 2.557778 112 V 1.198129 2.562920 113 V 1.213625 2.288224 114 V 1.256119 2.482489 115 V 1.304583 2.609587 116 V 1.330231 2.550806 117 V 1.373294 2.938083 118 V 1.392152 2.867474 119 V 1.484975 2.626381 120 V 1.489046 2.678739 121 V 1.532357 2.725555 122 V 1.583447 2.743456 123 V 1.609075 2.759184 124 V 1.626238 2.898705 125 V 1.638731 2.834757 126 V 1.671302 2.897793 127 V 1.699197 2.985484 128 V 1.712289 3.008958 129 V 1.743467 2.989182 130 V 1.766107 3.037376 131 V 1.771492 3.107832 132 V 1.781093 3.047485 133 V 1.835587 3.348703 134 V 1.837258 3.057496 135 V 1.871292 3.325356 136 V 1.905930 3.274432 137 V 1.925511 3.387041 138 V 1.932751 3.290083 139 V 1.997015 3.530249 140 V 2.011106 3.871608 141 V 2.014891 3.693015 142 V 2.021902 3.390734 143 V 2.051386 3.636607 144 V 2.056885 3.503566 145 V 2.072714 3.516002 146 V 2.096673 3.527867 147 V 2.125153 3.542769 148 V 2.129771 3.630515 149 V 2.187469 3.452321 150 V 2.210548 3.741829 151 V 2.215946 3.872934 152 V 2.244282 3.803918 153 V 2.262953 3.676236 154 V 2.310508 3.760038 155 V 2.366564 3.767670 156 V 2.373323 3.814787 157 V 2.391416 3.785845 158 V 2.412154 3.733277 159 V 2.441077 4.009556 160 V 2.462922 3.894533 161 V 2.468477 3.930416 162 V 2.488319 3.944447 163 V 2.544703 3.988237 164 V 2.572683 4.036423 165 V 2.623637 4.312794 166 V 2.669971 4.162819 167 V 2.676389 4.200100 168 V 2.695417 4.183527 169 V 2.706788 4.236062 170 V 2.727058 4.238460 171 V 2.777245 4.474850 172 V 2.821178 4.339797 173 V 2.825609 4.374107 174 V 2.868971 4.648400 175 V 2.898753 4.626074 176 V 2.926960 4.663984 177 V 2.990625 4.591132 178 V 3.155560 5.126348 179 V 4.018383 10.853039 180 V 4.174554 10.154118 181 V 4.214217 10.610229 182 V 4.268136 10.215359 183 V 4.274207 10.388513 184 V 4.414663 10.638468 185 V 4.428056 10.558725 186 V 4.560225 10.555367 187 V 4.564634 10.636624 188 V 4.712832 11.132823 189 V 5.031501 12.107889 Total kinetic energy from orbitals= 4.960162232011D+02 1|1| IMPERIAL COLLEGE-CHWS-277|FOpt|RB3LYP|6-31G(d)|C9H12O2|GCW114|30- Jan-2017|0||# opt=noeigen freq b3lyp/6-31g(d) geom=connectivity integr al=grid=ultrafine pop=full gfprint||exo_PS_opt_B3LYP_01_ex2_3001||0,1| C,-1.9897707474,0.6676262641,-0.6970081356|C,-1.9889979025,-0.67191013 41,-0.6951600907|C,-0.7719256909,-1.2962128461,-0.0450081105|C,-0.6859 855048,-0.775895698,1.4168375201|C,-0.6874085457,0.778614211,1.4147980 338|C,-0.773443167,1.2950960241,-0.0484215147|H,-2.7924566539,1.272595 0111,-1.1105856564|H,-2.7910283527,-1.2789093298,-1.1070221289|H,-0.79 52360455,-2.3898182615,-0.0662978487|H,-1.5358108631,-1.1672108117,1.9 848562232|H,-1.538573863,1.169786172,1.9809313608|H,-0.7981531411,2.38 86110182,-0.0724358434|H,0.2178751305,1.1796269202,1.8820226783|H,0.22 0652101,-1.1738772119,1.8839473157|C,2.3123322103,0.0025294669,0.30985 11769|C,0.4577251008,0.7765954352,-0.8369259058|C,0.4589075233,-0.7782 469289,-0.834459761|H,2.182117386,0.0047995078,1.4046567469|H,0.437189 2422,1.1831056011,-1.852754941|H,0.4399872636,-1.1880182578,-1.8489969 147|H,3.3825830602,0.0026157892,0.0700843095|O,1.7127197168,-1.1439652 614,-0.257048454|O,1.7114791829,1.1459950903,-0.2618721299||Version=EM 64W-G09RevD.01|State=1-A|HF=-500.5848802|RMSD=6.039e-009|RMSF=1.349e-0 05|Dipole=-0.5492654,-0.0002791,0.0400004|Quadrupole=0.2905801,-1.3386 248,1.0480446,0.0030009,1.6736146,0.0074879|PG=C01 [X(C9H12O2)]||@ ... A MOLECULAR SYSTEM ... (PASSES) ... FROM ONE STATE OF EQUILIBRIUM TO ANOTHER ... BY MEANS OF ALL POSSIBLE INTERMEDIATE PATHS, BUT THE PATH MOST ECONOMICAL OF ENERGY WILL BE THE MORE OFTEN TRAVELED. -- HENRY EYRING, 1945 Job cpu time: 0 days 0 hours 28 minutes 55.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 30 17:18:46 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,11=1,29=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=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcw114\Desktop\2017comlab\exercise 2\exo_PS_opt_B3LYP_01_ex2_3001.chk" ---------------------------- exo_PS_opt_B3LYP_01_ex2_3001 ---------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.9897707474,0.6676262641,-0.6970081356 C,0,-1.9889979025,-0.6719101341,-0.6951600907 C,0,-0.7719256909,-1.2962128461,-0.0450081105 C,0,-0.6859855048,-0.775895698,1.4168375201 C,0,-0.6874085457,0.778614211,1.4147980338 C,0,-0.773443167,1.2950960241,-0.0484215147 H,0,-2.7924566539,1.2725950111,-1.1105856564 H,0,-2.7910283527,-1.2789093298,-1.1070221289 H,0,-0.7952360455,-2.3898182615,-0.0662978487 H,0,-1.5358108631,-1.1672108117,1.9848562232 H,0,-1.538573863,1.169786172,1.9809313608 H,0,-0.7981531411,2.3886110182,-0.0724358434 H,0,0.2178751305,1.1796269202,1.8820226783 H,0,0.220652101,-1.1738772119,1.8839473157 C,0,2.3123322103,0.0025294669,0.3098511769 C,0,0.4577251008,0.7765954352,-0.8369259058 C,0,0.4589075233,-0.7782469289,-0.834459761 H,0,2.182117386,0.0047995078,1.4046567469 H,0,0.4371892422,1.1831056011,-1.852754941 H,0,0.4399872636,-1.1880182578,-1.8489969147 H,0,3.3825830602,0.0026157892,0.0700843095 O,0,1.7127197168,-1.1439652614,-0.257048454 O,0,1.7114791829,1.1459950903,-0.2618721299 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3395 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5145 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0869 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5145 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0869 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5541 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0941 calculate D2E/DX2 analytically ! ! R8 R(3,17) 1.5513 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5545 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.0945 calculate D2E/DX2 analytically ! ! R11 R(4,14) 1.0948 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5541 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.0945 calculate D2E/DX2 analytically ! ! R14 R(5,13) 1.0948 calculate D2E/DX2 analytically ! ! R15 R(6,12) 1.0941 calculate D2E/DX2 analytically ! ! R16 R(6,16) 1.5512 calculate D2E/DX2 analytically ! ! R17 R(6,19) 2.1757 calculate D2E/DX2 analytically ! ! R18 R(13,18) 2.338 calculate D2E/DX2 analytically ! ! R19 R(14,18) 2.338 calculate D2E/DX2 analytically ! ! R20 R(15,18) 1.1025 calculate D2E/DX2 analytically ! ! R21 R(15,21) 1.0968 calculate D2E/DX2 analytically ! ! R22 R(15,22) 1.4126 calculate D2E/DX2 analytically ! ! R23 R(15,23) 1.4126 calculate D2E/DX2 analytically ! ! R24 R(16,17) 1.5548 calculate D2E/DX2 analytically ! ! R25 R(16,19) 1.0943 calculate D2E/DX2 analytically ! ! R26 R(16,23) 1.428 calculate D2E/DX2 analytically ! ! R27 R(17,20) 1.0943 calculate D2E/DX2 analytically ! ! R28 R(17,22) 1.428 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 114.4087 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 123.8868 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.6987 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 114.4105 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 123.8847 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 121.6989 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 108.0735 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 112.7412 calculate D2E/DX2 analytically ! ! A9 A(2,3,17) 106.3503 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 110.7416 calculate D2E/DX2 analytically ! ! A11 A(4,3,17) 108.8467 calculate D2E/DX2 analytically ! ! A12 A(9,3,17) 109.9231 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 109.4829 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 108.9978 calculate D2E/DX2 analytically ! ! A15 A(3,4,14) 108.9917 calculate D2E/DX2 analytically ! ! A16 A(5,4,10) 110.9462 calculate D2E/DX2 analytically ! ! A17 A(5,4,14) 111.3977 calculate D2E/DX2 analytically ! ! A18 A(10,4,14) 106.9539 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 109.4889 calculate D2E/DX2 analytically ! ! A20 A(4,5,11) 110.9418 calculate D2E/DX2 analytically ! ! A21 A(4,5,13) 111.4052 calculate D2E/DX2 analytically ! ! A22 A(6,5,11) 108.976 calculate D2E/DX2 analytically ! ! A23 A(6,5,13) 109.0172 calculate D2E/DX2 analytically ! ! A24 A(11,5,13) 106.9407 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 108.0577 calculate D2E/DX2 analytically ! ! A26 A(1,6,12) 112.7402 calculate D2E/DX2 analytically ! ! A27 A(1,6,16) 106.3341 calculate D2E/DX2 analytically ! ! A28 A(1,6,19) 94.037 calculate D2E/DX2 analytically ! ! A29 A(5,6,12) 110.7377 calculate D2E/DX2 analytically ! ! A30 A(5,6,16) 108.8786 calculate D2E/DX2 analytically ! ! A31 A(5,6,19) 137.1305 calculate D2E/DX2 analytically ! ! A32 A(12,6,16) 109.9287 calculate D2E/DX2 analytically ! ! A33 A(12,6,19) 92.6257 calculate D2E/DX2 analytically ! ! A34 A(5,13,18) 115.0556 calculate D2E/DX2 analytically ! ! A35 A(4,14,18) 115.0892 calculate D2E/DX2 analytically ! ! A36 A(18,15,21) 109.4102 calculate D2E/DX2 analytically ! ! A37 A(18,15,22) 110.4905 calculate D2E/DX2 analytically ! ! A38 A(18,15,23) 110.4871 calculate D2E/DX2 analytically ! ! A39 A(21,15,22) 109.0593 calculate D2E/DX2 analytically ! ! A40 A(21,15,23) 109.058 calculate D2E/DX2 analytically ! ! A41 A(22,15,23) 108.3016 calculate D2E/DX2 analytically ! ! A42 A(6,16,17) 109.5145 calculate D2E/DX2 analytically ! ! A43 A(6,16,23) 113.9336 calculate D2E/DX2 analytically ! ! A44 A(17,16,19) 111.8978 calculate D2E/DX2 analytically ! ! A45 A(17,16,23) 104.915 calculate D2E/DX2 analytically ! ! A46 A(19,16,23) 107.1097 calculate D2E/DX2 analytically ! ! A47 A(3,17,16) 109.5177 calculate D2E/DX2 analytically ! ! A48 A(3,17,20) 109.4541 calculate D2E/DX2 analytically ! ! A49 A(3,17,22) 113.9136 calculate D2E/DX2 analytically ! ! A50 A(16,17,20) 111.8986 calculate D2E/DX2 analytically ! ! A51 A(16,17,22) 104.9166 calculate D2E/DX2 analytically ! ! A52 A(20,17,22) 107.1064 calculate D2E/DX2 analytically ! ! A53 A(13,18,14) 60.4387 calculate D2E/DX2 analytically ! ! A54 A(13,18,15) 107.6382 calculate D2E/DX2 analytically ! ! A55 A(14,18,15) 107.5543 calculate D2E/DX2 analytically ! ! A56 A(15,22,17) 109.0937 calculate D2E/DX2 analytically ! ! A57 A(15,23,16) 109.0899 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0064 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 179.126 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -179.1361 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.0037 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -57.7674 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 179.5165 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,16) 58.9886 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,19) 84.9637 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,5) 121.3836 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,12) -1.3326 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,16) -121.8605 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,19) -95.8854 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,4) 57.7692 calculate D2E/DX2 analytically ! ! D14 D(1,2,3,9) -179.4979 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,17) -58.9657 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,4) -121.3843 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,9) 1.3486 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,17) 121.8808 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,5) -54.7708 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,10) 66.7529 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,14) -176.8464 calculate D2E/DX2 analytically ! ! D22 D(9,3,4,5) -178.7159 calculate D2E/DX2 analytically ! ! D23 D(9,3,4,10) -57.1922 calculate D2E/DX2 analytically ! ! D24 D(9,3,4,14) 59.2085 calculate D2E/DX2 analytically ! ! D25 D(17,3,4,5) 60.3347 calculate D2E/DX2 analytically ! ! D26 D(17,3,4,10) -178.1416 calculate D2E/DX2 analytically ! ! D27 D(17,3,4,14) -61.7409 calculate D2E/DX2 analytically ! ! D28 D(2,3,17,16) 55.8613 calculate D2E/DX2 analytically ! ! D29 D(2,3,17,20) -67.1543 calculate D2E/DX2 analytically ! ! D30 D(2,3,17,22) 172.9861 calculate D2E/DX2 analytically ! ! D31 D(4,3,17,16) -60.3554 calculate D2E/DX2 analytically ! ! D32 D(4,3,17,20) 176.6291 calculate D2E/DX2 analytically ! ! D33 D(4,3,17,22) 56.7695 calculate D2E/DX2 analytically ! ! D34 D(9,3,17,16) 178.1944 calculate D2E/DX2 analytically ! ! D35 D(9,3,17,20) 55.1788 calculate D2E/DX2 analytically ! ! D36 D(9,3,17,22) -64.6808 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,6) -0.0334 calculate D2E/DX2 analytically ! ! D38 D(3,4,5,11) 120.2826 calculate D2E/DX2 analytically ! ! D39 D(3,4,5,13) -120.6969 calculate D2E/DX2 analytically ! ! D40 D(10,4,5,6) -120.3754 calculate D2E/DX2 analytically ! ! D41 D(10,4,5,11) -0.0594 calculate D2E/DX2 analytically ! ! D42 D(10,4,5,13) 118.9611 calculate D2E/DX2 analytically ! ! D43 D(14,4,5,6) 120.5894 calculate D2E/DX2 analytically ! ! D44 D(14,4,5,11) -119.0947 calculate D2E/DX2 analytically ! ! D45 D(14,4,5,13) -0.0741 calculate D2E/DX2 analytically ! ! D46 D(3,4,14,18) 82.239 calculate D2E/DX2 analytically ! ! D47 D(5,4,14,18) -38.6717 calculate D2E/DX2 analytically ! ! D48 D(10,4,14,18) -160.0616 calculate D2E/DX2 analytically ! ! D49 D(4,5,6,1) 54.8177 calculate D2E/DX2 analytically ! ! D50 D(4,5,6,12) 178.7484 calculate D2E/DX2 analytically ! ! D51 D(4,5,6,16) -60.277 calculate D2E/DX2 analytically ! ! D52 D(4,5,6,19) -62.574 calculate D2E/DX2 analytically ! ! D53 D(11,5,6,1) -66.6906 calculate D2E/DX2 analytically ! ! D54 D(11,5,6,12) 57.24 calculate D2E/DX2 analytically ! ! D55 D(11,5,6,16) 178.2146 calculate D2E/DX2 analytically ! ! D56 D(11,5,6,19) 175.9177 calculate D2E/DX2 analytically ! ! D57 D(13,5,6,1) 176.9225 calculate D2E/DX2 analytically ! ! D58 D(13,5,6,12) -59.1468 calculate D2E/DX2 analytically ! ! D59 D(13,5,6,16) 61.8278 calculate D2E/DX2 analytically ! ! D60 D(13,5,6,19) 59.5308 calculate D2E/DX2 analytically ! ! D61 D(4,5,13,18) 38.7733 calculate D2E/DX2 analytically ! ! D62 D(6,5,13,18) -82.1666 calculate D2E/DX2 analytically ! ! D63 D(11,5,13,18) 160.1536 calculate D2E/DX2 analytically ! ! D64 D(1,6,16,17) -55.9117 calculate D2E/DX2 analytically ! ! D65 D(1,6,16,23) -173.0448 calculate D2E/DX2 analytically ! ! D66 D(5,6,16,17) 60.2939 calculate D2E/DX2 analytically ! ! D67 D(5,6,16,23) -56.8392 calculate D2E/DX2 analytically ! ! D68 D(12,6,16,17) -178.2369 calculate D2E/DX2 analytically ! ! D69 D(12,6,16,23) 64.63 calculate D2E/DX2 analytically ! ! D70 D(5,13,18,14) -42.3947 calculate D2E/DX2 analytically ! ! D71 D(5,13,18,15) 58.1798 calculate D2E/DX2 analytically ! ! D72 D(4,14,18,13) 42.3599 calculate D2E/DX2 analytically ! ! D73 D(4,14,18,15) -58.356 calculate D2E/DX2 analytically ! ! D74 D(21,15,18,13) 148.1762 calculate D2E/DX2 analytically ! ! D75 D(21,15,18,14) -148.0807 calculate D2E/DX2 analytically ! ! D76 D(22,15,18,13) -91.739 calculate D2E/DX2 analytically ! ! D77 D(22,15,18,14) -27.9959 calculate D2E/DX2 analytically ! ! D78 D(23,15,18,13) 28.0949 calculate D2E/DX2 analytically ! ! D79 D(23,15,18,14) 91.838 calculate D2E/DX2 analytically ! ! D80 D(18,15,22,17) 101.9167 calculate D2E/DX2 analytically ! ! D81 D(21,15,22,17) -137.7879 calculate D2E/DX2 analytically ! ! D82 D(23,15,22,17) -19.2241 calculate D2E/DX2 analytically ! ! D83 D(18,15,23,16) -101.8816 calculate D2E/DX2 analytically ! ! D84 D(21,15,23,16) 137.826 calculate D2E/DX2 analytically ! ! D85 D(22,15,23,16) 19.2613 calculate D2E/DX2 analytically ! ! D86 D(6,16,17,3) 0.0326 calculate D2E/DX2 analytically ! ! D87 D(6,16,17,20) 121.5878 calculate D2E/DX2 analytically ! ! D88 D(6,16,17,22) -122.6168 calculate D2E/DX2 analytically ! ! D89 D(19,16,17,3) -121.4991 calculate D2E/DX2 analytically ! ! D90 D(19,16,17,20) 0.0561 calculate D2E/DX2 analytically ! ! D91 D(19,16,17,22) 115.8515 calculate D2E/DX2 analytically ! ! D92 D(23,16,17,3) 122.703 calculate D2E/DX2 analytically ! ! D93 D(23,16,17,20) -115.7418 calculate D2E/DX2 analytically ! ! D94 D(23,16,17,22) 0.0536 calculate D2E/DX2 analytically ! ! D95 D(6,16,23,15) 108.1981 calculate D2E/DX2 analytically ! ! D96 D(17,16,23,15) -11.5662 calculate D2E/DX2 analytically ! ! D97 D(19,16,23,15) -130.6324 calculate D2E/DX2 analytically ! ! D98 D(3,17,22,15) -108.2803 calculate D2E/DX2 analytically ! ! D99 D(16,17,22,15) 11.4779 calculate D2E/DX2 analytically ! ! D100 D(20,17,22,15) 130.5443 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.989771 0.667626 -0.697008 2 6 0 -1.988998 -0.671910 -0.695160 3 6 0 -0.771926 -1.296213 -0.045008 4 6 0 -0.685986 -0.775896 1.416838 5 6 0 -0.687409 0.778614 1.414798 6 6 0 -0.773443 1.295096 -0.048422 7 1 0 -2.792457 1.272595 -1.110586 8 1 0 -2.791028 -1.278909 -1.107022 9 1 0 -0.795236 -2.389818 -0.066298 10 1 0 -1.535811 -1.167211 1.984856 11 1 0 -1.538574 1.169786 1.980931 12 1 0 -0.798153 2.388611 -0.072436 13 1 0 0.217875 1.179627 1.882023 14 1 0 0.220652 -1.173877 1.883947 15 6 0 2.312332 0.002529 0.309851 16 6 0 0.457725 0.776595 -0.836926 17 6 0 0.458908 -0.778247 -0.834460 18 1 0 2.182117 0.004800 1.404657 19 1 0 0.437189 1.183106 -1.852755 20 1 0 0.439987 -1.188018 -1.848997 21 1 0 3.382583 0.002616 0.070084 22 8 0 1.712720 -1.143965 -0.257048 23 8 0 1.711479 1.145995 -0.261872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339538 0.000000 3 C 2.401024 1.514502 0.000000 4 C 2.872622 2.483785 1.554062 0.000000 5 C 2.483584 2.872295 2.538323 1.554512 0.000000 6 C 1.514541 2.401033 2.591312 2.538433 1.554081 7 H 1.086894 2.144580 3.437554 3.875745 3.324576 8 H 2.144557 1.086891 2.281436 3.324770 3.875332 9 H 3.342555 2.184432 1.094061 2.194623 3.499176 10 H 3.281022 2.762823 2.172674 1.094521 2.197951 11 H 2.761721 3.279663 3.282275 2.197905 1.094534 12 H 2.184452 3.342557 3.685019 3.499231 2.194589 13 H 3.433256 3.865275 3.289823 2.203958 1.094828 14 H 3.865027 3.433121 2.172797 1.094793 2.203837 15 C 4.468133 4.468373 3.365309 3.289570 3.289629 16 C 2.453913 2.846879 2.536870 2.966101 2.526182 17 C 2.847010 2.454171 1.551281 2.525693 2.965977 18 H 4.718155 4.718619 3.538436 2.972482 2.972048 19 H 2.737080 3.266113 3.298019 3.973593 3.479258 20 H 3.267142 2.738188 2.175963 3.478985 3.973792 21 H 5.467436 5.467583 4.354325 4.355809 4.356060 22 O 4.145342 3.757325 2.498320 2.948077 3.500285 23 O 3.757317 4.145606 3.489801 3.501366 2.949721 6 7 8 9 10 6 C 0.000000 7 H 2.281472 0.000000 8 H 3.437556 2.551507 0.000000 9 H 3.685022 4.300314 2.510062 0.000000 10 H 3.283044 4.136855 3.338826 2.500091 0.000000 11 H 2.172418 3.337704 4.135240 4.173066 2.337002 12 H 1.094058 2.510078 4.300305 4.778434 4.173782 13 H 2.173168 4.245756 4.902274 4.190857 2.931491 14 H 3.289089 4.902171 4.245839 2.512767 1.759372 15 C 3.364684 5.448814 5.449211 3.939771 4.356850 16 C 1.551244 3.299180 3.853888 3.491412 3.964218 17 C 2.536788 3.854033 3.299551 2.181768 3.475448 18 H 3.537180 5.716654 5.717396 4.094208 3.941222 19 H 2.175728 3.315032 4.127835 4.180441 4.913652 20 H 3.298536 4.128990 3.316361 2.479539 4.313078 21 H 4.353976 6.413887 6.414153 4.816276 5.406056 22 O 3.489062 5.183136 4.585238 2.806845 3.947104 23 O 2.498526 4.584951 5.183340 4.338646 4.576418 11 12 13 14 15 11 H 0.000000 12 H 2.500015 0.000000 13 H 1.759259 2.512740 0.000000 14 H 2.932071 4.190074 2.353507 0.000000 15 C 4.357118 3.938864 2.871242 2.869989 0.000000 16 C 3.475648 2.181804 2.759102 3.356143 2.313837 17 C 3.963735 3.491400 3.357178 2.757359 2.313924 18 H 3.941171 4.092233 2.338022 2.338021 1.102525 19 H 4.312884 2.479688 3.741213 4.423257 3.096254 20 H 4.913481 4.181081 4.424430 3.739409 3.095756 21 H 5.406608 4.815791 3.831951 3.830410 1.096779 22 O 4.575250 4.337933 3.494176 2.609794 1.412572 23 O 3.948871 2.806819 2.613096 3.494126 1.412588 16 17 18 19 20 16 C 0.000000 17 C 1.554845 0.000000 18 H 2.931534 2.931937 0.000000 19 H 1.094340 2.210045 3.878648 0.000000 20 H 2.210047 1.094329 3.878672 2.371128 0.000000 21 H 3.158561 3.158453 1.795050 3.710285 3.709360 22 O 2.366394 1.428005 2.073948 3.096533 2.038649 23 O 1.427950 2.366326 2.073920 2.038652 3.095687 21 22 23 21 H 0.000000 22 O 2.051855 0.000000 23 O 2.051853 2.289966 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 2.018005 -0.670720 -0.669434 2 6 0 2.018323 0.668817 -0.670669 3 6 0 0.797704 1.295599 -0.029615 4 6 0 0.702152 0.778719 1.432853 5 6 0 0.702309 -0.775793 1.434394 6 6 0 0.797110 -1.295712 -0.027065 7 1 0 2.822776 -1.277288 -1.076568 8 1 0 2.823424 1.274218 -1.078875 9 1 0 0.822047 2.389133 -0.053270 10 1 0 1.548713 1.170653 2.005301 11 1 0 1.549578 -1.166348 2.006763 12 1 0 0.821071 -2.389299 -0.048411 13 1 0 -0.206222 -1.174996 1.896840 14 1 0 -0.207075 1.178507 1.893340 15 6 0 -2.289791 0.000170 0.308836 16 6 0 -0.428652 -0.778033 -0.824481 17 6 0 -0.428571 0.776811 -0.825595 18 1 0 -2.166459 0.000316 1.404441 19 1 0 -0.402069 -1.186898 -1.839224 20 1 0 -0.402939 1.184230 -1.840932 21 1 0 -3.358514 0.000397 0.062348 22 8 0 -1.685685 1.144872 -0.256917 23 8 0 -1.686298 -1.145094 -0.256471 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0111711 1.1809390 1.0822213 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 3.813476693094 -1.267477755489 -1.265047485465 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 3.813476693094 -1.267477755489 -1.265047485465 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 3.813476693094 -1.267477755489 -1.265047485465 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 3.813476693094 -1.267477755489 -1.265047485465 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 3.814077113127 1.263880866471 -1.267380150357 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 3.814077113127 1.263880866471 -1.267380150357 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 3.814077113127 1.263880866471 -1.267380150357 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 3.814077113127 1.263880866471 -1.267380150357 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 1.507441368488 2.448326628526 -0.055963936739 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 C3 Shell 10 SP 3 bf 32 - 35 1.507441368488 2.448326628526 -0.055963936739 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 C3 Shell 11 SP 1 bf 36 - 39 1.507441368488 2.448326628526 -0.055963936739 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 1.507441368488 2.448326628526 -0.055963936739 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 1.326875227428 1.471564802341 2.707700401200 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 C4 Shell 14 SP 3 bf 47 - 50 1.326875227428 1.471564802341 2.707700401200 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 C4 Shell 15 SP 1 bf 51 - 54 1.326875227428 1.471564802341 2.707700401200 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 1.326875227428 1.471564802341 2.707700401200 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 1.327171493495 -1.466035497534 2.710612349664 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 C5 Shell 18 SP 3 bf 62 - 65 1.327171493495 -1.466035497534 2.710612349664 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 C5 Shell 19 SP 1 bf 66 - 69 1.327171493495 -1.466035497534 2.710612349664 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 1.327171493495 -1.466035497534 2.710612349664 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 1.506320318298 -2.448540051322 -0.051145789938 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 C6 Shell 22 SP 3 bf 77 - 80 1.506320318298 -2.448540051322 -0.051145789938 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 C6 Shell 23 SP 1 bf 81 - 84 1.506320318298 -2.448540051322 -0.051145789938 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 1.506320318298 -2.448540051322 -0.051145789938 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 5.334272666999 -2.413725332299 -2.034418321370 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 5.334272666999 -2.413725332299 -2.034418321370 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 5.335498556833 2.407922429195 -2.038778908845 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 5.335498556833 2.407922429195 -2.038778908845 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 1.553443859047 4.514806962199 -0.100665933712 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 1.553443859047 4.514806962199 -0.100665933712 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 2.926644345757 2.212214445629 3.789470490953 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 2.926644345757 2.212214445629 3.789470490953 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 2.928278440415 -2.204077975471 3.792232820772 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 2.928278440415 -2.204077975471 3.792232820772 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 1.551599326268 -4.515119997696 -0.091484216909 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 1.551599326268 -4.515119997696 -0.091484216909 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 -0.389703409216 -2.220421550685 3.584508297715 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 -0.389703409216 -2.220421550685 3.584508297715 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 -0.391314488280 2.227056085076 3.577894342138 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 -0.391314488280 2.227056085076 3.577894342138 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 -4.327077096683 0.000322098256 0.583615194022 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 42 SP 3 bf 108 - 111 -4.327077096683 0.000322098256 0.583615194022 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 43 SP 1 bf 112 - 115 -4.327077096683 0.000322098256 0.583615194022 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 -4.327077096683 0.000322098256 0.583615194022 0.8000000000D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 -0.810035455477 -1.470269175896 -1.558043315355 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 C16 Shell 46 SP 3 bf 123 - 126 -0.810035455477 -1.470269175896 -1.558043315355 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 C16 Shell 47 SP 1 bf 127 - 130 -0.810035455477 -1.470269175896 -1.558043315355 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 -0.810035455477 -1.470269175896 -1.558043315355 0.8000000000D+00 0.1000000000D+01 Atom C17 Shell 49 S 6 bf 137 - 137 -0.809881576572 1.467960860047 -1.560147599724 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 C17 Shell 50 SP 3 bf 138 - 141 -0.809881576572 1.467960860047 -1.560147599724 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 C17 Shell 51 SP 1 bf 142 - 145 -0.809881576572 1.467960860047 -1.560147599724 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 52 D 1 bf 146 - 151 -0.809881576572 1.467960860047 -1.560147599724 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 53 S 3 bf 152 - 152 -4.094014189026 0.000597236360 2.654007967716 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 54 S 1 bf 153 - 153 -4.094014189026 0.000597236360 2.654007967716 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 55 S 3 bf 154 - 154 -0.759799889340 -2.242911284769 -3.475630210523 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 56 S 1 bf 155 - 155 -0.759799889340 -2.242911284769 -3.475630210523 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 57 S 3 bf 156 - 156 -0.761445120270 2.237870719571 -3.478856388322 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 58 S 1 bf 157 - 157 -0.761445120270 2.237870719571 -3.478856388322 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 59 S 3 bf 158 - 158 -6.346670795392 0.000750546963 0.117820771910 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 60 S 1 bf 159 - 159 -6.346670795392 0.000750546963 0.117820771910 0.1612777588D+00 0.1000000000D+01 Atom O22 Shell 61 S 6 bf 160 - 160 -3.185482821475 2.163494025620 -0.485501950180 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 O22 Shell 62 SP 3 bf 161 - 164 -3.185482821475 2.163494025620 -0.485501950180 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 O22 Shell 63 SP 1 bf 165 - 168 -3.185482821475 2.163494025620 -0.485501950180 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O22 Shell 64 D 1 bf 169 - 174 -3.185482821475 2.163494025620 -0.485501950180 0.8000000000D+00 0.1000000000D+01 Atom O23 Shell 65 S 6 bf 175 - 175 -3.186641905398 -2.163913892679 -0.484660389243 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 O23 Shell 66 SP 3 bf 176 - 179 -3.186641905398 -2.163913892679 -0.484660389243 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 O23 Shell 67 SP 1 bf 180 - 183 -3.186641905398 -2.163913892679 -0.484660389243 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O23 Shell 68 D 1 bf 184 - 189 -3.186641905398 -2.163913892679 -0.484660389243 0.8000000000D+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 676.8551170518 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= 7.27D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcw114\Desktop\2017comlab\exercise 2\exo_PS_opt_B3LYP_01_ex2_3001.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=164757679. 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) = -500.584880243 A.U. after 1 cycles NFock= 1 Conv=0.63D-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 3.96D+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 8.22D-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. 47 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 2.92D-10 2.10D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 1.97D-13 5.54D-08. 1 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 1.21D-16 1.54D-09. InvSVY: IOpt=1 It= 1 EMax= 2.71D-15 Solved reduced A of dimension 396 with 72 vectors. Isotropic polarizability for W= 0.000000 87.53 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 -10.27627 -10.23796 -10.23777 Alpha occ. eigenvalues -- -10.19215 -10.19212 -10.18530 -10.18446 -10.18258 Alpha occ. eigenvalues -- -10.18240 -1.08213 -0.99184 -0.86267 -0.75234 Alpha occ. eigenvalues -- -0.74956 -0.74119 -0.64161 -0.61846 -0.59222 Alpha occ. eigenvalues -- -0.58780 -0.52793 -0.50961 -0.49770 -0.48525 Alpha occ. eigenvalues -- -0.44841 -0.43791 -0.43327 -0.40530 -0.40504 Alpha occ. eigenvalues -- -0.39500 -0.38605 -0.37600 -0.35190 -0.33602 Alpha occ. eigenvalues -- -0.32369 -0.30711 -0.29992 -0.26217 -0.26130 Alpha occ. eigenvalues -- -0.23775 Alpha virt. eigenvalues -- 0.01201 0.08130 0.10154 0.10907 0.13086 Alpha virt. eigenvalues -- 0.13593 0.14069 0.14497 0.15472 0.17189 Alpha virt. eigenvalues -- 0.17330 0.17612 0.20202 0.20530 0.21061 Alpha virt. eigenvalues -- 0.22032 0.22374 0.22762 0.23990 0.24679 Alpha virt. eigenvalues -- 0.25521 0.28057 0.31704 0.34530 0.39849 Alpha virt. eigenvalues -- 0.42233 0.48770 0.50025 0.51630 0.53852 Alpha virt. eigenvalues -- 0.55200 0.55504 0.56425 0.59581 0.59595 Alpha virt. eigenvalues -- 0.61126 0.62247 0.63526 0.64069 0.66714 Alpha virt. eigenvalues -- 0.67519 0.67869 0.71088 0.71148 0.76826 Alpha virt. eigenvalues -- 0.78473 0.80787 0.81101 0.82510 0.83159 Alpha virt. eigenvalues -- 0.84534 0.84833 0.85258 0.86462 0.86755 Alpha virt. eigenvalues -- 0.88024 0.89907 0.91606 0.92079 0.93393 Alpha virt. eigenvalues -- 0.94095 0.94861 0.96369 1.02700 1.03191 Alpha virt. eigenvalues -- 1.08793 1.10642 1.11231 1.16023 1.17466 Alpha virt. eigenvalues -- 1.19813 1.21362 1.25612 1.30458 1.33023 Alpha virt. eigenvalues -- 1.37329 1.39215 1.48497 1.48905 1.53236 Alpha virt. eigenvalues -- 1.58345 1.60907 1.62624 1.63873 1.67130 Alpha virt. eigenvalues -- 1.69920 1.71229 1.74347 1.76611 1.77149 Alpha virt. eigenvalues -- 1.78109 1.83559 1.83726 1.87129 1.90593 Alpha virt. eigenvalues -- 1.92551 1.93275 1.99701 2.01111 2.01489 Alpha virt. eigenvalues -- 2.02190 2.05139 2.05689 2.07271 2.09667 Alpha virt. eigenvalues -- 2.12515 2.12977 2.18747 2.21055 2.21595 Alpha virt. eigenvalues -- 2.24428 2.26295 2.31051 2.36656 2.37332 Alpha virt. eigenvalues -- 2.39142 2.41215 2.44108 2.46292 2.46848 Alpha virt. eigenvalues -- 2.48832 2.54470 2.57268 2.62364 2.66997 Alpha virt. eigenvalues -- 2.67639 2.69542 2.70679 2.72706 2.77724 Alpha virt. eigenvalues -- 2.82118 2.82561 2.86897 2.89875 2.92696 Alpha virt. eigenvalues -- 2.99062 3.15556 4.01838 4.17455 4.21422 Alpha virt. eigenvalues -- 4.26814 4.27421 4.41466 4.42806 4.56023 Alpha virt. eigenvalues -- 4.56463 4.71283 5.03150 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.15183 -19.15183 -10.27627 -10.23796 -10.23777 1 1 C 1S 0.00003 0.00001 -0.00003 -0.00009 0.00008 2 2S 0.00014 0.00004 -0.00009 -0.00022 0.00022 3 2PX -0.00003 -0.00001 0.00002 0.00007 -0.00009 4 2PY 0.00000 0.00002 -0.00005 -0.00002 -0.00004 5 2PZ 0.00000 -0.00001 0.00002 -0.00002 0.00011 6 3S -0.00111 -0.00008 0.00015 0.00059 0.00006 7 3PX 0.00064 0.00003 -0.00033 -0.00023 0.00018 8 3PY -0.00025 0.00016 0.00029 -0.00011 0.00053 9 3PZ -0.00019 0.00003 0.00014 0.00008 -0.00009 10 4XX 0.00000 0.00000 0.00000 0.00001 -0.00001 11 4YY 0.00004 0.00001 -0.00002 -0.00005 0.00014 12 4ZZ 0.00006 0.00004 -0.00003 -0.00011 0.00012 13 4XY 0.00000 -0.00001 0.00000 0.00001 0.00004 14 4XZ 0.00001 0.00000 -0.00002 0.00004 -0.00006 15 4YZ 0.00001 0.00000 0.00000 -0.00006 0.00003 16 2 C 1S -0.00002 0.00003 -0.00003 -0.00009 -0.00008 17 2S -0.00008 0.00012 -0.00009 -0.00022 -0.00022 18 2PX 0.00002 -0.00003 0.00002 0.00007 0.00009 19 2PY -0.00001 -0.00001 0.00005 0.00002 -0.00004 20 2PZ -0.00001 0.00000 0.00002 -0.00002 -0.00011 21 3S 0.00079 -0.00078 0.00015 0.00060 -0.00006 22 3PX -0.00047 0.00044 -0.00033 -0.00023 -0.00018 23 3PY -0.00029 0.00005 -0.00029 0.00010 0.00053 24 3PZ 0.00016 -0.00011 0.00014 0.00008 0.00009 25 4XX 0.00000 0.00000 0.00000 0.00001 0.00001 26 4YY -0.00002 0.00004 -0.00002 -0.00005 -0.00014 27 4ZZ -0.00003 0.00007 -0.00003 -0.00011 -0.00012 28 4XY 0.00001 0.00001 0.00000 -0.00001 0.00004 29 4XZ -0.00001 0.00001 -0.00002 0.00004 0.00006 30 4YZ 0.00000 -0.00001 0.00000 0.00006 0.00003 31 3 C 1S 0.00000 0.00001 0.00005 0.00133 0.00129 32 2S 0.00000 0.00004 0.00020 -0.00022 -0.00056 33 2PX 0.00001 -0.00006 0.00000 0.00008 -0.00023 34 2PY 0.00001 0.00000 -0.00004 0.00006 0.00005 35 2PZ 0.00000 0.00001 0.00003 -0.00001 -0.00025 36 3S -0.00041 0.00028 -0.00125 0.00326 0.00682 37 3PX -0.00005 0.00029 0.00031 -0.00183 -0.00258 38 3PY 0.00017 -0.00009 0.00079 -0.00066 -0.00225 39 3PZ -0.00011 -0.00023 -0.00064 -0.00045 -0.00021 40 4XX -0.00002 0.00000 0.00002 -0.00022 -0.00015 41 4YY -0.00002 0.00003 0.00003 -0.00012 -0.00024 42 4ZZ 0.00000 0.00002 0.00004 -0.00023 -0.00025 43 4XY 0.00001 -0.00003 -0.00003 0.00002 0.00006 44 4XZ 0.00002 0.00000 0.00004 -0.00006 -0.00006 45 4YZ 0.00001 0.00000 0.00002 -0.00003 -0.00001 46 4 C 1S -0.00001 -0.00001 -0.00005 -0.00010 -0.00017 47 2S -0.00003 -0.00006 -0.00012 -0.00020 -0.00046 48 2PX 0.00004 -0.00002 0.00010 0.00012 0.00015 49 2PY 0.00001 0.00002 0.00004 0.00004 -0.00004 50 2PZ 0.00002 -0.00003 0.00000 0.00015 0.00026 51 3S 0.00025 0.00031 0.00102 0.00002 0.00081 52 3PX -0.00019 -0.00001 -0.00030 -0.00054 -0.00164 53 3PY -0.00007 0.00006 0.00011 -0.00015 -0.00106 54 3PZ -0.00023 0.00003 -0.00051 -0.00019 -0.00038 55 4XX -0.00004 0.00000 -0.00008 -0.00006 -0.00011 56 4YY -0.00002 -0.00001 -0.00006 -0.00009 -0.00014 57 4ZZ -0.00001 -0.00001 0.00000 -0.00006 -0.00016 58 4XY 0.00001 0.00000 -0.00004 0.00001 0.00008 59 4XZ -0.00002 0.00002 -0.00002 0.00004 0.00005 60 4YZ 0.00000 0.00000 -0.00002 -0.00001 0.00008 61 5 C 1S 0.00000 -0.00002 -0.00005 -0.00010 0.00017 62 2S -0.00002 -0.00007 -0.00012 -0.00020 0.00046 63 2PX -0.00005 0.00001 0.00010 0.00012 -0.00015 64 2PY -0.00001 -0.00003 -0.00004 -0.00004 -0.00004 65 2PZ -0.00004 -0.00001 0.00000 0.00015 -0.00026 66 3S 0.00002 0.00040 0.00102 0.00002 -0.00081 67 3PX 0.00014 -0.00013 -0.00031 -0.00055 0.00163 68 3PY -0.00009 0.00000 -0.00011 0.00016 -0.00106 69 3PZ 0.00019 -0.00013 -0.00051 -0.00019 0.00037 70 4XX 0.00002 -0.00003 -0.00008 -0.00006 0.00011 71 4YY 0.00001 -0.00002 -0.00006 -0.00010 0.00014 72 4ZZ 0.00000 -0.00002 0.00000 -0.00006 0.00016 73 4XY 0.00001 0.00000 0.00004 -0.00002 0.00008 74 4XZ 0.00003 0.00001 -0.00002 0.00005 -0.00005 75 4YZ 0.00000 0.00000 0.00002 0.00001 0.00008 76 6 C 1S 0.00001 0.00000 0.00005 0.00134 -0.00129 77 2S 0.00003 0.00003 0.00020 -0.00023 0.00056 78 2PX -0.00004 -0.00004 0.00000 0.00008 0.00023 79 2PY 0.00001 -0.00001 0.00004 -0.00006 0.00005 80 2PZ 0.00001 0.00001 0.00003 -0.00001 0.00025 81 3S 0.00049 -0.00006 -0.00126 0.00332 -0.00680 82 3PX 0.00023 0.00019 0.00031 -0.00185 0.00256 83 3PY 0.00019 -0.00005 -0.00080 0.00068 -0.00224 84 3PZ -0.00006 -0.00025 -0.00064 -0.00045 0.00021 85 4XX 0.00002 -0.00001 0.00002 -0.00023 0.00014 86 4YY 0.00003 0.00001 0.00003 -0.00012 0.00023 87 4ZZ 0.00002 0.00001 0.00004 -0.00023 0.00025 88 4XY 0.00003 0.00002 0.00003 -0.00002 0.00006 89 4XZ -0.00002 0.00001 0.00004 -0.00006 0.00006 90 4YZ 0.00001 0.00000 -0.00002 0.00003 -0.00001 91 7 H 1S -0.00001 0.00002 0.00004 0.00001 0.00001 92 2S -0.00018 0.00002 0.00018 0.00000 0.00004 93 8 H 1S 0.00002 0.00000 0.00004 0.00001 -0.00001 94 2S 0.00015 -0.00010 0.00018 0.00000 -0.00004 95 9 H 1S -0.00001 0.00001 0.00000 -0.00014 -0.00010 96 2S -0.00003 0.00003 -0.00026 0.00016 0.00019 97 10 H 1S 0.00002 -0.00003 0.00000 0.00003 0.00009 98 2S 0.00012 -0.00006 0.00017 0.00048 0.00100 99 11 H 1S -0.00004 0.00000 0.00000 0.00003 -0.00009 100 2S -0.00013 0.00004 0.00017 0.00049 -0.00099 101 12 H 1S 0.00001 0.00001 0.00000 -0.00014 0.00010 102 2S 0.00004 0.00000 -0.00026 0.00016 -0.00019 103 13 H 1S 0.00008 0.00000 -0.00009 -0.00002 0.00019 104 2S -0.00015 -0.00013 -0.00016 -0.00039 0.00046 105 14 H 1S -0.00006 0.00005 -0.00009 -0.00002 -0.00019 106 2S 0.00003 -0.00019 -0.00016 -0.00039 -0.00046 107 15 C 1S 0.00001 0.00002 0.99305 0.00004 0.00000 108 2S 0.00014 0.00037 0.04869 -0.00066 0.00000 109 2PX 0.00006 0.00017 0.00080 -0.00003 0.00000 110 2PY -0.00040 0.00015 0.00000 0.00000 -0.00016 111 2PZ -0.00007 -0.00019 -0.00055 -0.00008 0.00000 112 3S -0.00103 -0.00279 -0.01389 0.00267 0.00001 113 3PX -0.00019 -0.00051 -0.00081 0.00169 0.00000 114 3PY 0.00113 -0.00042 0.00000 0.00000 -0.00002 115 3PZ 0.00024 0.00063 -0.00020 -0.00042 0.00000 116 4XX 0.00003 0.00008 -0.00873 0.00008 0.00000 117 4YY 0.00013 0.00035 -0.00871 -0.00002 0.00000 118 4ZZ 0.00003 0.00008 -0.00878 -0.00010 0.00000 119 4XY -0.00011 0.00004 0.00000 0.00000 0.00000 120 4XZ -0.00003 -0.00007 -0.00005 -0.00021 0.00000 121 4YZ 0.00014 -0.00005 0.00000 0.00000 -0.00004 122 16 C 1S 0.00001 0.00000 -0.00016 0.70475 -0.70004 123 2S 0.00016 0.00013 -0.00039 0.03524 -0.03643 124 2PX -0.00030 -0.00010 -0.00001 -0.00041 0.00030 125 2PY -0.00012 -0.00005 -0.00015 0.00009 0.00004 126 2PZ 0.00013 0.00003 -0.00001 0.00043 -0.00051 127 3S -0.00202 -0.00059 0.00126 -0.01062 0.02620 128 3PX 0.00143 0.00018 -0.00074 -0.00038 0.00034 129 3PY 0.00036 0.00027 0.00051 0.00062 0.00514 130 3PZ -0.00054 0.00004 0.00091 -0.00153 0.00478 131 4XX 0.00021 0.00005 0.00011 -0.00616 0.00585 132 4YY 0.00009 -0.00002 -0.00007 -0.00645 0.00580 133 4ZZ 0.00005 0.00000 -0.00005 -0.00610 0.00567 134 4XY 0.00008 0.00005 -0.00003 0.00006 0.00001 135 4XZ -0.00008 -0.00003 -0.00014 -0.00009 0.00006 136 4YZ -0.00004 -0.00003 0.00001 0.00011 0.00003 137 17 C 1S -0.00001 0.00000 -0.00016 0.69967 0.70512 138 2S -0.00004 0.00020 -0.00039 0.03498 0.03669 139 2PX 0.00017 -0.00027 -0.00001 -0.00041 -0.00030 140 2PY -0.00005 0.00012 0.00015 -0.00009 0.00004 141 2PZ -0.00007 0.00011 -0.00001 0.00042 0.00051 142 3S 0.00115 -0.00176 0.00126 -0.01043 -0.02627 143 3PX -0.00097 0.00107 -0.00074 -0.00038 -0.00034 144 3PY 0.00009 -0.00044 -0.00050 -0.00066 0.00513 145 3PZ 0.00044 -0.00032 0.00090 -0.00149 -0.00480 146 4XX -0.00013 0.00017 0.00011 -0.00612 -0.00589 147 4YY -0.00009 0.00005 -0.00007 -0.00641 -0.00584 148 4ZZ -0.00003 0.00003 -0.00005 -0.00606 -0.00571 149 4XY 0.00003 -0.00009 0.00003 -0.00006 0.00001 150 4XZ 0.00004 -0.00007 -0.00014 -0.00009 -0.00006 151 4YZ -0.00001 0.00005 -0.00001 -0.00011 0.00003 152 18 H 1S 0.00005 0.00012 -0.00003 -0.00017 0.00000 153 2S 0.00002 0.00006 0.00294 -0.00031 0.00000 154 19 H 1S 0.00009 0.00005 0.00005 -0.00019 -0.00015 155 2S 0.00002 0.00009 0.00025 0.00148 -0.00095 156 20 H 1S -0.00004 0.00010 0.00005 -0.00019 0.00015 157 2S 0.00005 0.00008 0.00025 0.00147 0.00096 158 21 H 1S 0.00006 0.00016 -0.00018 -0.00001 0.00000 159 2S 0.00004 0.00011 0.00230 0.00035 0.00000 160 22 O 1S -0.41413 0.90219 -0.00008 -0.00006 -0.00019 161 2S -0.01067 0.02339 -0.00003 -0.00010 -0.00066 162 2PX -0.00014 0.00029 0.00010 -0.00009 -0.00006 163 2PY 0.00036 -0.00074 0.00002 -0.00001 0.00002 164 2PZ -0.00001 0.00007 -0.00006 0.00005 0.00000 165 3S -0.00566 0.01206 0.00133 0.00106 0.00556 166 3PX -0.00024 0.00031 -0.00062 0.00055 0.00151 167 3PY 0.00008 -0.00044 0.00027 0.00042 -0.00060 168 3PZ 0.00003 -0.00010 0.00033 -0.00027 -0.00005 169 4XX 0.00347 -0.00750 -0.00018 -0.00036 -0.00054 170 4YY 0.00342 -0.00758 -0.00050 -0.00004 -0.00049 171 4ZZ 0.00345 -0.00748 -0.00001 -0.00016 -0.00042 172 4XY 0.00001 0.00000 -0.00016 0.00008 0.00010 173 4XZ 0.00001 0.00004 0.00017 0.00022 0.00029 174 4YZ -0.00001 0.00003 0.00022 -0.00002 -0.00009 175 23 O 1S 0.90218 0.41414 -0.00008 -0.00007 0.00019 176 2S 0.02334 0.01078 -0.00003 -0.00010 0.00066 177 2PX 0.00030 0.00013 0.00010 -0.00009 0.00006 178 2PY 0.00076 0.00032 -0.00002 0.00001 0.00002 179 2PZ 0.00005 0.00004 -0.00006 0.00005 0.00000 180 3S 0.01215 0.00546 0.00133 0.00110 -0.00554 181 3PX 0.00038 0.00007 -0.00062 0.00056 -0.00151 182 3PY 0.00034 0.00028 -0.00027 -0.00042 -0.00060 183 3PZ -0.00009 -0.00006 0.00032 -0.00027 0.00004 184 4XX -0.00752 -0.00343 -0.00018 -0.00036 0.00054 185 4YY -0.00753 -0.00351 -0.00050 -0.00005 0.00049 186 4ZZ 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0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 187 188 189 186 4ZZ 0.00072 187 4XY 0.00000 0.00151 188 4XZ 0.00000 0.00000 0.00050 189 4YZ 0.00000 0.00000 0.00000 0.00134 Gross orbital populations: 1 1 1 C 1S 1.99208 2 2S 0.70481 3 2PX 0.68830 4 2PY 0.76740 5 2PZ 0.60150 6 3S 0.52879 7 3PX 0.24987 8 3PY 0.19747 9 3PZ 0.37910 10 4XX 0.00054 11 4YY 0.00283 12 4ZZ -0.01855 13 4XY 0.01249 14 4XZ 0.00419 15 4YZ 0.00742 16 2 C 1S 1.99207 17 2S 0.70481 18 2PX 0.68833 19 2PY 0.76737 20 2PZ 0.60151 21 3S 0.52871 22 3PX 0.24984 23 3PY 0.19740 24 3PZ 0.37916 25 4XX 0.00054 26 4YY 0.00281 27 4ZZ -0.01854 28 4XY 0.01249 29 4XZ 0.00420 30 4YZ 0.00742 31 3 C 1S 1.99295 32 2S 0.68123 33 2PX 0.68962 34 2PY 0.72281 35 2PZ 0.68573 36 3S 0.59377 37 3PX 0.22733 38 3PY 0.29307 39 3PZ 0.23820 40 4XX -0.00486 41 4YY 0.01098 42 4ZZ -0.00443 43 4XY 0.00601 44 4XZ 0.01052 45 4YZ 0.00588 46 4 C 1S 1.99223 47 2S 0.68035 48 2PX 0.72685 49 2PY 0.68424 50 2PZ 0.68602 51 3S 0.59553 52 3PX 0.33937 53 3PY 0.27163 54 3PZ 0.27915 55 4XX 0.00595 56 4YY -0.00231 57 4ZZ -0.00199 58 4XY 0.00708 59 4XZ 0.00962 60 4YZ 0.00714 61 5 C 1S 1.99223 62 2S 0.68035 63 2PX 0.72680 64 2PY 0.68421 65 2PZ 0.68607 66 3S 0.59555 67 3PX 0.33936 68 3PY 0.27157 69 3PZ 0.27923 70 4XX 0.00594 71 4YY -0.00232 72 4ZZ -0.00198 73 4XY 0.00706 74 4XZ 0.00965 75 4YZ 0.00715 76 6 C 1S 1.99295 77 2S 0.68123 78 2PX 0.68963 79 2PY 0.72282 80 2PZ 0.68572 81 3S 0.59377 82 3PX 0.22738 83 3PY 0.29305 84 3PZ 0.23818 85 4XX -0.00487 86 4YY 0.01098 87 4ZZ -0.00443 88 4XY 0.00599 89 4XZ 0.01053 90 4YZ 0.00589 91 7 H 1S 0.53035 92 2S 0.33892 93 8 H 1S 0.53036 94 2S 0.33892 95 9 H 1S 0.53499 96 2S 0.33523 97 10 H 1S 0.53166 98 2S 0.32673 99 11 H 1S 0.53166 100 2S 0.32672 101 12 H 1S 0.53498 102 2S 0.33523 103 13 H 1S 0.53030 104 2S 0.31907 105 14 H 1S 0.53030 106 2S 0.31899 107 15 C 1S 1.99196 108 2S 0.70809 109 2PX 0.72367 110 2PY 0.54076 111 2PZ 0.72435 112 3S 0.44544 113 3PX 0.23852 114 3PY 0.10395 115 3PZ 0.23889 116 4XX 0.01353 117 4YY 0.00484 118 4ZZ 0.01366 119 4XY 0.01893 120 4XZ 0.00673 121 4YZ 0.02049 122 16 C 1S 1.99263 123 2S 0.69813 124 2PX 0.60437 125 2PY 0.70704 126 2PZ 0.71234 127 3S 0.48230 128 3PX 0.13461 129 3PY 0.23692 130 3PZ 0.25907 131 4XX 0.00562 132 4YY -0.00070 133 4ZZ 0.00760 134 4XY 0.01050 135 4XZ 0.01487 136 4YZ 0.00797 137 17 C 1S 1.99263 138 2S 0.69813 139 2PX 0.60444 140 2PY 0.70694 141 2PZ 0.71234 142 3S 0.48232 143 3PX 0.13472 144 3PY 0.23686 145 3PZ 0.25914 146 4XX 0.00560 147 4YY -0.00071 148 4ZZ 0.00764 149 4XY 0.01051 150 4XZ 0.01485 151 4YZ 0.00795 152 18 H 1S 0.54357 153 2S 0.33685 154 19 H 1S 0.53954 155 2S 0.31923 156 20 H 1S 0.53954 157 2S 0.31923 158 21 H 1S 0.54162 159 2S 0.31449 160 22 O 1S 1.99233 161 2S 0.89297 162 2PX 0.89258 163 2PY 0.95961 164 2PZ 1.06544 165 3S 1.02004 166 3PX 0.48943 167 3PY 0.56363 168 3PZ 0.62259 169 4XX 0.00514 170 4YY -0.00268 171 4ZZ -0.00985 172 4XY 0.00757 173 4XZ 0.00338 174 4YZ 0.00547 175 23 O 1S 1.99233 176 2S 0.89298 177 2PX 0.89247 178 2PY 0.95955 179 2PZ 1.06559 180 3S 1.02003 181 3PX 0.48934 182 3PY 0.56354 183 3PZ 0.62277 184 4XX 0.00515 185 4YY -0.00267 186 4ZZ -0.00986 187 4XY 0.00756 188 4XZ 0.00338 189 4YZ 0.00547 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.978537 0.654521 -0.051463 -0.033376 -0.025718 0.345727 2 C 0.654521 4.978285 0.345862 -0.025719 -0.033377 -0.051482 3 C -0.051463 0.345862 5.070565 0.345660 -0.039864 0.009567 4 C -0.033376 -0.025719 0.345660 5.086297 0.357689 -0.039841 5 C -0.025718 -0.033377 -0.039864 0.357689 5.086255 0.345659 6 C 0.345727 -0.051482 0.009567 -0.039841 0.345659 5.070739 7 H 0.366285 -0.047065 0.005507 -0.000175 0.003486 -0.041990 8 H -0.047078 0.366292 -0.041994 0.003486 -0.000176 0.005509 9 H 0.006780 -0.035315 0.370084 -0.040581 0.005164 -0.000013 10 H 0.002120 -0.004795 -0.030464 0.368602 -0.030332 0.001618 11 H -0.004810 0.002126 0.001610 -0.030332 0.368597 -0.030482 12 H -0.035309 0.006780 -0.000012 0.005163 -0.040588 0.370084 13 H 0.005137 0.000880 0.001510 -0.032827 0.362100 -0.033514 14 H 0.000879 0.005137 -0.033555 0.362100 -0.032830 0.001500 15 C -0.000127 -0.000128 0.001069 0.000590 0.000600 0.001053 16 C -0.033692 -0.017405 -0.048237 -0.024562 -0.025753 0.347036 17 C -0.017410 -0.033693 0.347054 -0.025775 -0.024561 -0.048235 18 H -0.000111 -0.000110 0.002686 -0.001134 -0.001143 0.002691 19 H 0.002428 0.001581 0.003265 0.000109 0.006116 -0.063414 20 H 0.001584 0.002421 -0.063369 0.006115 0.000109 0.003271 21 H 0.000015 0.000015 -0.000425 0.000148 0.000148 -0.000425 22 O 0.000847 0.002473 -0.045150 -0.001641 0.000884 -0.001106 23 O 0.002474 0.000846 -0.001090 0.000876 -0.001591 -0.045133 7 8 9 10 11 12 1 C 0.366285 -0.047078 0.006780 0.002120 -0.004810 -0.035309 2 C -0.047065 0.366292 -0.035315 -0.004795 0.002126 0.006780 3 C 0.005507 -0.041994 0.370084 -0.030464 0.001610 -0.000012 4 C -0.000175 0.003486 -0.040581 0.368602 -0.030332 0.005163 5 C 0.003486 -0.000176 0.005164 -0.030332 0.368597 -0.040588 6 C -0.041990 0.005509 -0.000013 0.001618 -0.030482 0.370084 7 H 0.592973 -0.006583 -0.000131 -0.000003 0.000494 -0.005886 8 H -0.006583 0.592985 -0.005885 0.000492 -0.000003 -0.000131 9 H -0.000131 -0.005885 0.610137 -0.002398 -0.000145 0.000000 10 H -0.000003 0.000492 -0.002398 0.591146 -0.010644 -0.000145 11 H 0.000494 -0.000003 -0.000145 -0.010644 0.591184 -0.002392 12 H -0.005886 -0.000131 0.000000 -0.000145 -0.002392 0.610127 13 H -0.000181 0.000019 -0.000134 0.004161 -0.035724 -0.001204 14 H 0.000019 -0.000181 -0.001198 -0.035702 0.004166 -0.000135 15 C 0.000001 0.000001 -0.000360 0.000016 0.000016 -0.000361 16 C 0.002218 0.000008 0.005515 0.000200 0.004507 -0.036978 17 C 0.000008 0.002220 -0.036979 0.004506 0.000200 0.005517 18 H 0.000000 0.000000 0.000073 0.000022 0.000023 0.000073 19 H 0.000336 0.000010 -0.000168 0.000008 -0.000159 -0.004988 20 H 0.000010 0.000333 -0.004993 -0.000159 0.000008 -0.000168 21 H 0.000000 0.000000 -0.000002 -0.000002 -0.000002 -0.000002 22 O 0.000003 -0.000051 0.000841 0.000157 -0.000019 -0.000074 23 O -0.000051 0.000003 -0.000074 -0.000019 0.000155 0.000841 13 14 15 16 17 18 1 C 0.005137 0.000879 -0.000127 -0.033692 -0.017410 -0.000111 2 C 0.000880 0.005137 -0.000128 -0.017405 -0.033693 -0.000110 3 C 0.001510 -0.033555 0.001069 -0.048237 0.347054 0.002686 4 C -0.032827 0.362100 0.000590 -0.024562 -0.025775 -0.001134 5 C 0.362100 -0.032830 0.000600 -0.025753 -0.024561 -0.001143 6 C -0.033514 0.001500 0.001053 0.347036 -0.048235 0.002691 7 H -0.000181 0.000019 0.000001 0.002218 0.000008 0.000000 8 H 0.000019 -0.000181 0.000001 0.000008 0.002220 0.000000 9 H -0.000134 -0.001198 -0.000360 0.005515 -0.036979 0.000073 10 H 0.004161 -0.035702 0.000016 0.000200 0.004506 0.000022 11 H -0.035724 0.004166 0.000016 0.004507 0.000200 0.000023 12 H -0.001204 -0.000135 -0.000361 -0.036978 0.005517 0.000073 13 H 0.587435 -0.010011 -0.000479 -0.009860 0.002521 0.000195 14 H -0.010011 0.587347 -0.000484 0.002530 -0.009903 0.000185 15 C -0.000479 -0.000484 4.642253 -0.057800 -0.057822 0.352758 16 C -0.009860 0.002530 -0.057800 4.895914 0.330843 0.001980 17 C 0.002521 -0.009903 -0.057822 0.330843 4.896124 0.002006 18 H 0.000195 0.000185 0.352758 0.001980 0.002006 0.701678 19 H 0.000253 -0.000040 0.005706 0.375369 -0.036456 -0.000609 20 H -0.000040 0.000256 0.005700 -0.036467 0.375358 -0.000609 21 H 0.000119 0.000120 0.373261 0.002851 0.002839 -0.073344 22 O -0.000388 0.009480 0.264158 -0.032050 0.227082 -0.053458 23 O 0.009405 -0.000387 0.264192 0.227119 -0.032071 -0.053436 19 20 21 22 23 1 C 0.002428 0.001584 0.000015 0.000847 0.002474 2 C 0.001581 0.002421 0.000015 0.002473 0.000846 3 C 0.003265 -0.063369 -0.000425 -0.045150 -0.001090 4 C 0.000109 0.006115 0.000148 -0.001641 0.000876 5 C 0.006116 0.000109 0.000148 0.000884 -0.001591 6 C -0.063414 0.003271 -0.000425 -0.001106 -0.045133 7 H 0.000336 0.000010 0.000000 0.000003 -0.000051 8 H 0.000010 0.000333 0.000000 -0.000051 0.000003 9 H -0.000168 -0.004993 -0.000002 0.000841 -0.000074 10 H 0.000008 -0.000159 -0.000002 0.000157 -0.000019 11 H -0.000159 0.000008 -0.000002 -0.000019 0.000155 12 H -0.004988 -0.000168 -0.000002 -0.000074 0.000841 13 H 0.000253 -0.000040 0.000119 -0.000388 0.009405 14 H -0.000040 0.000256 0.000120 0.009480 -0.000387 15 C 0.005706 0.005700 0.373261 0.264158 0.264192 16 C 0.375369 -0.036467 0.002851 -0.032050 0.227119 17 C -0.036456 0.375358 0.002839 0.227082 -0.032071 18 H -0.000609 -0.000609 -0.073344 -0.053458 -0.053436 19 H 0.614965 -0.006021 0.000244 0.002700 -0.042466 20 H -0.006021 0.614966 0.000245 -0.042475 0.002697 21 H 0.000244 0.000245 0.617410 -0.033546 -0.033549 22 O 0.002700 -0.042475 -0.033546 8.257515 -0.048532 23 O -0.042466 0.002697 -0.033549 -0.048532 8.257432 Mulliken charges: 1 1 C -0.118241 2 C -0.118129 3 C -0.148816 4 C -0.280872 5 C -0.280875 6 C -0.148817 7 H 0.130725 8 H 0.130725 9 H 0.129782 10 H 0.141614 11 H 0.141626 12 H 0.129788 13 H 0.150625 14 H 0.150707 15 C 0.206187 16 C 0.126714 17 C 0.126625 18 H 0.119583 19 H 0.141231 20 H 0.141228 21 H 0.143882 22 O -0.507651 23 O -0.507641 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012485 2 C 0.012596 3 C -0.019034 4 C 0.011449 5 C 0.011377 6 C -0.019029 15 C 0.469652 16 C 0.267945 17 C 0.267853 22 O -0.507651 23 O -0.507641 APT charges: 1 1 C -0.029116 2 C -0.029067 3 C 0.045573 4 C 0.072386 5 C 0.072443 6 C 0.045511 7 H 0.006840 8 H 0.006836 9 H -0.046265 10 H -0.039016 11 H -0.039032 12 H -0.046253 13 H -0.023148 14 H -0.023019 15 C 0.840520 16 C 0.439947 17 C 0.439806 18 H -0.105474 19 H -0.066464 20 H -0.066531 21 H -0.075493 22 O -0.690506 23 O -0.690477 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.022277 2 C -0.022231 3 C -0.000691 4 C 0.010351 5 C 0.010263 6 C -0.000742 15 C 0.659553 16 C 0.373483 17 C 0.373275 22 O -0.690506 23 O -0.690477 Electronic spatial extent (au): = 1323.8486 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3954 Y= -0.0002 Z= 0.1104 Tot= 1.3998 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.4619 YY= -66.6816 ZZ= -63.4997 XY= -0.0029 XZ= -2.2573 YZ= -0.0009 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4192 YY= -1.8005 ZZ= 1.3813 XY= -0.0029 XZ= -2.2573 YZ= -0.0009 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.0500 YYY= -0.0077 ZZZ= -2.8512 XYY= 8.7959 XXY= 0.0077 XXZ= 1.6094 XZZ= -5.9633 YZZ= 0.0022 YYZ= -2.2179 XYZ= -0.0043 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -849.5343 YYYY= -446.1534 ZZZZ= -383.3143 XXXY= -0.0274 XXXZ= -18.3836 YYYX= -0.0108 YYYZ= -0.0038 ZZZX= 7.7428 ZZZY= -0.0117 XXYY= -234.1561 XXZZ= -209.5825 YYZZ= -135.8117 XXYZ= -0.0012 YYXZ= -4.0990 ZZXY= 0.0120 N-N= 6.768551170518D+02 E-N=-2.518903088047D+03 KE= 4.960162206198D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.151833 29.025955 2 O -19.151827 29.025940 3 O -10.276267 15.888565 4 O -10.237957 15.886705 5 O -10.237773 15.895166 6 O -10.192146 15.895088 7 O -10.192118 15.885741 8 O -10.185303 15.874785 9 O -10.184460 15.888908 10 O -10.182583 15.882800 11 O -10.182399 15.889116 12 O -1.082132 2.272844 13 O -0.991840 2.735965 14 O -0.862670 1.369777 15 O -0.752341 1.585595 16 O -0.749555 1.504827 17 O -0.741193 1.508590 18 O -0.641607 1.710404 19 O -0.618458 1.580693 20 O -0.592215 1.505158 21 O -0.587798 1.481389 22 O -0.527928 1.019435 23 O -0.509611 1.090675 24 O -0.497700 1.537159 25 O -0.485245 1.473057 26 O -0.448412 1.148224 27 O -0.437910 1.530728 28 O -0.433275 1.390497 29 O -0.405297 1.380337 30 O -0.405038 1.341358 31 O -0.394998 1.177511 32 O -0.386054 1.201104 33 O -0.376004 1.489552 34 O -0.351897 1.595791 35 O -0.336020 2.229401 36 O -0.323686 1.654954 37 O -0.307107 1.458603 38 O -0.299922 1.564429 39 O -0.262172 2.082102 40 O -0.261302 1.599137 41 O -0.237754 1.750043 42 V 0.012007 1.420244 43 V 0.081304 0.928791 44 V 0.101540 1.056394 45 V 0.109070 0.991290 46 V 0.130859 1.876180 47 V 0.135929 1.152462 48 V 0.140687 1.548947 49 V 0.144974 1.064806 50 V 0.154717 1.195165 51 V 0.171892 1.351200 52 V 0.173296 1.565575 53 V 0.176120 1.276485 54 V 0.202018 1.728162 55 V 0.205301 1.205635 56 V 0.210613 1.598424 57 V 0.220322 1.669217 58 V 0.223740 1.688387 59 V 0.227617 1.186399 60 V 0.239901 1.564960 61 V 0.246793 1.894512 62 V 0.255205 1.660587 63 V 0.280572 1.671590 64 V 0.317037 2.497569 65 V 0.345305 1.893544 66 V 0.398492 2.188332 67 V 0.422327 2.113593 68 V 0.487705 1.683021 69 V 0.500247 1.875678 70 V 0.516298 1.797359 71 V 0.538519 1.936504 72 V 0.552004 2.648892 73 V 0.555040 2.022728 74 V 0.564252 2.299440 75 V 0.595808 2.316354 76 V 0.595945 2.435470 77 V 0.611264 2.341492 78 V 0.622468 2.206683 79 V 0.635261 2.521626 80 V 0.640689 2.283486 81 V 0.667136 2.359657 82 V 0.675187 2.460317 83 V 0.678693 2.701878 84 V 0.710882 2.371331 85 V 0.711477 2.258151 86 V 0.768265 2.209248 87 V 0.784734 2.153133 88 V 0.807871 2.693097 89 V 0.811006 2.247624 90 V 0.825095 2.396144 91 V 0.831592 2.609532 92 V 0.845340 2.782218 93 V 0.848328 2.794919 94 V 0.852584 2.491795 95 V 0.864623 2.688629 96 V 0.867552 2.607210 97 V 0.880243 2.586423 98 V 0.899066 2.533537 99 V 0.916061 2.689750 100 V 0.920786 2.403024 101 V 0.933933 2.519922 102 V 0.940949 2.863456 103 V 0.948608 2.797835 104 V 0.963693 2.539226 105 V 1.027000 2.599154 106 V 1.031913 2.801878 107 V 1.087929 2.313035 108 V 1.106419 2.873760 109 V 1.112311 3.113126 110 V 1.160233 2.385303 111 V 1.174661 2.557778 112 V 1.198129 2.562920 113 V 1.213625 2.288224 114 V 1.256119 2.482489 115 V 1.304583 2.609587 116 V 1.330231 2.550806 117 V 1.373294 2.938083 118 V 1.392152 2.867475 119 V 1.484975 2.626381 120 V 1.489046 2.678739 121 V 1.532357 2.725555 122 V 1.583447 2.743456 123 V 1.609075 2.759184 124 V 1.626238 2.898705 125 V 1.638731 2.834757 126 V 1.671302 2.897793 127 V 1.699197 2.985484 128 V 1.712289 3.008958 129 V 1.743467 2.989182 130 V 1.766107 3.037376 131 V 1.771492 3.107832 132 V 1.781093 3.047485 133 V 1.835587 3.348704 134 V 1.837258 3.057495 135 V 1.871292 3.325356 136 V 1.905930 3.274433 137 V 1.925511 3.387041 138 V 1.932751 3.290083 139 V 1.997015 3.530247 140 V 2.011106 3.871609 141 V 2.014891 3.693014 142 V 2.021902 3.390734 143 V 2.051386 3.636607 144 V 2.056885 3.503566 145 V 2.072714 3.516002 146 V 2.096673 3.527867 147 V 2.125153 3.542769 148 V 2.129771 3.630515 149 V 2.187469 3.452321 150 V 2.210548 3.741829 151 V 2.215946 3.872934 152 V 2.244282 3.803918 153 V 2.262953 3.676236 154 V 2.310508 3.760038 155 V 2.366564 3.767670 156 V 2.373323 3.814787 157 V 2.391416 3.785845 158 V 2.412154 3.733277 159 V 2.441077 4.009556 160 V 2.462922 3.894534 161 V 2.468477 3.930416 162 V 2.488319 3.944447 163 V 2.544703 3.988237 164 V 2.572683 4.036423 165 V 2.623637 4.312794 166 V 2.669971 4.162819 167 V 2.676389 4.200100 168 V 2.695417 4.183528 169 V 2.706788 4.236062 170 V 2.727059 4.238460 171 V 2.777245 4.474850 172 V 2.821178 4.339797 173 V 2.825609 4.374107 174 V 2.868971 4.648400 175 V 2.898753 4.626074 176 V 2.926960 4.663984 177 V 2.990625 4.591132 178 V 3.155560 5.126348 179 V 4.018383 10.853039 180 V 4.174554 10.154118 181 V 4.214217 10.610229 182 V 4.268136 10.215360 183 V 4.274207 10.388513 184 V 4.414663 10.638468 185 V 4.428056 10.558725 186 V 4.560225 10.555367 187 V 4.564634 10.636624 188 V 4.712832 11.132823 189 V 5.031501 12.107889 Total kinetic energy from orbitals= 4.960162206198D+02 Exact polarizability: 96.208 -0.005 87.402 -6.490 -0.009 78.988 Approx polarizability: 131.468 -0.006 142.580 -10.741 -0.024 114.206 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 --- -9.4982 0.0003 0.0005 0.0005 0.9003 5.5782 Low frequencies --- 109.5294 160.6916 236.4228 Diagonal vibrational polarizability: 12.0511070 3.4785170 9.7293540 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 -- 109.5272 160.6889 236.4221 Red. masses -- 5.2705 2.3077 4.1892 Frc consts -- 0.0373 0.0351 0.1380 IR Inten -- 0.0537 7.8326 4.4598 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.08 0.06 -0.01 0.00 0.04 -0.09 0.00 -0.06 2 6 0.02 -0.08 -0.06 -0.01 0.00 0.04 -0.09 0.00 -0.05 3 6 0.06 0.03 -0.08 -0.02 0.00 0.00 -0.01 0.00 0.11 4 6 0.08 0.14 -0.05 -0.04 0.00 0.00 0.21 0.00 0.12 5 6 -0.07 0.14 0.05 -0.04 0.00 0.00 0.21 0.00 0.12 6 6 -0.06 0.03 0.08 -0.02 0.00 0.00 -0.01 0.00 0.11 7 1 -0.04 -0.14 0.11 0.00 0.00 0.06 -0.17 0.00 -0.21 8 1 0.04 -0.14 -0.11 0.00 0.00 0.06 -0.16 0.00 -0.21 9 1 0.12 0.03 -0.16 -0.02 0.00 0.01 0.00 0.00 0.12 10 1 0.14 0.10 -0.11 -0.03 0.00 0.00 0.29 0.01 -0.01 11 1 -0.14 0.10 0.11 -0.03 0.01 0.00 0.31 0.00 -0.02 12 1 -0.12 0.03 0.16 -0.02 0.00 0.01 0.00 0.00 0.12 13 1 -0.13 0.25 0.04 -0.03 -0.01 0.01 0.29 0.01 0.28 14 1 0.13 0.25 -0.04 -0.03 0.01 0.01 0.27 -0.02 0.27 15 6 0.00 -0.16 0.00 0.20 0.00 0.19 -0.06 0.00 -0.10 16 6 0.02 0.03 -0.05 0.00 0.00 -0.04 0.00 0.00 0.07 17 6 -0.02 0.03 0.05 0.00 0.00 -0.04 0.00 0.00 0.07 18 1 0.00 -0.42 0.00 0.66 0.00 0.13 0.03 0.00 -0.11 19 1 0.20 0.09 -0.06 0.02 -0.02 -0.03 0.14 0.01 0.07 20 1 -0.20 0.09 0.06 0.02 0.02 -0.03 0.14 -0.01 0.07 21 1 0.00 -0.06 0.00 0.10 0.00 0.64 -0.07 0.00 -0.02 22 8 0.06 -0.04 0.30 -0.04 -0.02 -0.10 -0.10 -0.01 -0.16 23 8 -0.06 -0.04 -0.30 -0.04 0.02 -0.10 -0.10 0.01 -0.16 4 5 6 A A A Frequencies -- 250.0163 349.9178 366.9300 Red. masses -- 1.8129 2.4551 4.5029 Frc consts -- 0.0668 0.1771 0.3572 IR Inten -- 0.0748 1.3570 0.0493 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.02 0.09 0.00 0.13 0.03 0.17 0.01 2 6 -0.01 0.03 -0.03 0.09 0.00 0.13 -0.03 0.17 -0.01 3 6 0.00 0.01 0.01 -0.03 0.00 -0.07 -0.09 -0.03 -0.04 4 6 0.17 -0.01 0.02 0.12 0.00 -0.06 0.02 -0.05 -0.02 5 6 -0.16 -0.01 -0.02 0.12 0.00 -0.06 -0.02 -0.05 0.02 6 6 0.00 0.01 -0.01 -0.03 0.00 -0.07 0.09 -0.03 0.04 7 1 0.02 0.03 0.04 0.26 0.00 0.48 0.08 0.24 0.02 8 1 -0.03 0.03 -0.04 0.26 0.00 0.48 -0.08 0.24 -0.02 9 1 -0.01 0.01 0.02 -0.04 0.00 -0.09 -0.32 -0.03 -0.02 10 1 0.40 -0.21 -0.18 0.20 0.00 -0.19 0.11 -0.07 -0.15 11 1 -0.39 -0.21 0.18 0.20 0.00 -0.19 -0.11 -0.07 0.15 12 1 0.01 0.01 -0.02 -0.04 0.00 -0.09 0.32 -0.03 0.02 13 1 -0.36 0.17 -0.25 0.18 0.01 0.08 -0.10 -0.02 -0.09 14 1 0.36 0.17 0.26 0.18 -0.01 0.08 0.10 -0.02 0.09 15 6 0.00 -0.02 0.00 -0.07 0.00 0.01 0.00 0.12 0.00 16 6 0.01 0.01 -0.01 -0.07 0.01 -0.03 -0.05 -0.18 0.05 17 6 -0.01 0.01 0.01 -0.07 -0.01 -0.03 0.05 -0.18 -0.05 18 1 0.00 0.03 0.00 -0.06 0.00 0.01 0.00 0.04 0.00 19 1 -0.02 0.02 -0.02 -0.11 0.00 -0.03 -0.03 -0.28 0.09 20 1 0.02 0.02 0.02 -0.11 0.00 -0.03 0.03 -0.28 -0.09 21 1 0.00 -0.06 0.00 -0.07 0.00 0.02 0.00 0.31 0.00 22 8 -0.04 -0.02 -0.05 -0.07 0.00 0.00 0.21 0.03 0.08 23 8 0.04 -0.02 0.05 -0.07 0.00 0.00 -0.21 0.03 -0.08 7 8 9 A A A Frequencies -- 397.2941 489.1531 584.3901 Red. masses -- 4.5431 4.1545 4.1219 Frc consts -- 0.4225 0.5857 0.8294 IR Inten -- 0.4113 1.9310 0.3600 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 -0.02 0.21 0.20 0.00 -0.08 -0.09 0.13 0.18 2 6 -0.14 -0.02 -0.21 0.20 0.00 -0.08 0.09 0.13 -0.18 3 6 -0.10 -0.04 -0.10 0.17 -0.02 0.00 0.19 0.09 -0.02 4 6 -0.03 -0.16 -0.09 -0.04 0.00 -0.01 0.03 -0.09 -0.03 5 6 0.03 -0.16 0.09 -0.04 0.00 -0.01 -0.03 -0.09 0.03 6 6 0.10 -0.04 0.10 0.17 0.02 0.00 -0.19 0.09 0.02 7 1 0.26 0.01 0.41 0.13 -0.04 -0.16 -0.13 -0.04 0.35 8 1 -0.26 0.01 -0.41 0.13 0.04 -0.16 0.13 -0.04 -0.35 9 1 -0.02 -0.04 0.05 0.22 -0.03 0.00 0.09 0.10 0.12 10 1 -0.02 -0.09 -0.15 -0.23 0.03 0.24 -0.14 -0.10 0.23 11 1 0.02 -0.09 0.15 -0.23 -0.03 0.24 0.14 -0.10 -0.23 12 1 0.02 -0.04 -0.05 0.22 0.03 0.00 -0.09 0.10 -0.12 13 1 0.01 -0.17 0.05 -0.19 0.02 -0.29 0.10 -0.10 0.28 14 1 -0.01 -0.17 -0.05 -0.19 -0.02 -0.29 -0.10 -0.10 -0.28 15 6 0.00 0.04 0.00 -0.13 0.00 0.06 0.00 -0.06 0.00 16 6 0.09 0.09 0.04 -0.02 0.00 0.11 -0.09 0.03 0.00 17 6 -0.09 0.09 -0.04 -0.02 0.00 0.11 0.09 0.03 0.00 18 1 0.00 0.01 0.00 -0.02 0.00 0.05 0.00 -0.02 0.00 19 1 0.18 0.07 0.06 -0.03 0.03 0.10 -0.10 0.04 0.00 20 1 -0.18 0.07 -0.06 -0.03 -0.03 0.10 0.10 0.04 0.00 21 1 0.00 -0.05 0.00 -0.15 0.00 0.16 0.00 0.04 0.00 22 8 -0.08 0.09 0.04 -0.17 -0.01 -0.04 0.06 -0.10 -0.05 23 8 0.08 0.09 -0.04 -0.17 0.01 -0.04 -0.06 -0.10 0.05 10 11 12 A A A Frequencies -- 621.0789 638.8111 717.0462 Red. masses -- 3.7241 5.9236 1.5323 Frc consts -- 0.8464 1.4242 0.4642 IR Inten -- 0.3777 4.0513 37.2592 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 -0.06 0.14 -0.14 -0.01 0.07 0.04 0.00 0.12 2 6 -0.16 -0.06 -0.14 -0.14 0.01 0.07 0.04 0.00 0.12 3 6 -0.02 -0.03 0.13 0.03 0.30 -0.01 0.02 0.03 0.02 4 6 -0.01 0.11 0.14 0.01 0.05 -0.22 0.00 0.01 -0.05 5 6 0.01 0.11 -0.14 0.01 -0.05 -0.22 0.01 -0.01 -0.05 6 6 0.02 -0.03 -0.13 0.03 -0.30 -0.01 0.02 -0.03 0.02 7 1 0.31 0.02 0.33 0.03 0.19 0.13 -0.30 0.02 -0.59 8 1 -0.31 0.02 -0.33 0.03 -0.19 0.13 -0.30 -0.02 -0.59 9 1 -0.02 -0.03 -0.05 0.10 0.29 -0.04 0.03 0.03 0.03 10 1 -0.07 0.09 0.24 -0.07 -0.07 -0.03 0.06 -0.05 -0.09 11 1 0.07 0.09 -0.25 -0.06 0.07 -0.04 0.06 0.05 -0.09 12 1 0.02 -0.03 0.05 0.10 -0.29 -0.04 0.03 -0.03 0.03 13 1 0.07 0.04 -0.08 -0.04 0.09 -0.21 0.05 -0.01 0.04 14 1 -0.07 0.04 0.08 -0.04 -0.09 -0.21 0.05 0.01 0.04 15 6 0.00 0.05 0.00 0.00 0.00 -0.01 -0.02 0.00 0.02 16 6 -0.05 -0.05 -0.12 0.10 -0.05 0.21 -0.02 -0.01 -0.06 17 6 0.05 -0.05 0.12 0.11 0.05 0.21 -0.02 0.01 -0.06 18 1 0.00 0.04 0.00 0.03 0.00 -0.01 -0.04 0.00 0.02 19 1 -0.20 0.07 -0.17 0.10 0.19 0.12 -0.05 -0.06 -0.04 20 1 0.20 0.07 0.17 0.10 -0.19 0.12 -0.05 0.06 -0.04 21 1 0.00 0.11 0.00 0.00 0.00 0.01 -0.02 0.00 0.01 22 8 0.04 -0.02 -0.02 -0.02 0.00 -0.03 -0.01 -0.01 0.01 23 8 -0.04 -0.02 0.02 -0.02 0.00 -0.03 -0.01 0.01 0.01 13 14 15 A A A Frequencies -- 743.7303 793.5103 797.2392 Red. masses -- 9.8824 5.1411 3.9041 Frc consts -- 3.2206 1.9073 1.4620 IR Inten -- 0.2174 5.0913 0.0255 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.00 0.11 -0.10 -0.05 -0.03 -0.01 -0.03 2 6 0.03 0.00 0.00 -0.11 -0.10 0.05 -0.03 0.01 -0.03 3 6 0.04 0.04 0.01 -0.07 0.11 -0.01 0.08 0.20 -0.02 4 6 0.00 0.01 0.03 -0.06 -0.02 0.02 0.03 0.08 0.15 5 6 0.00 -0.01 0.03 0.06 -0.02 -0.02 0.03 -0.08 0.16 6 6 0.04 -0.04 0.01 0.08 0.11 0.01 0.08 -0.20 -0.02 7 1 0.02 0.01 -0.04 0.15 -0.03 -0.05 0.16 0.15 0.11 8 1 0.02 -0.01 -0.04 -0.15 -0.03 0.06 0.17 -0.15 0.10 9 1 0.16 0.04 0.07 0.22 0.11 0.06 0.19 0.20 -0.04 10 1 -0.02 0.00 0.06 0.09 -0.05 -0.18 -0.08 0.14 0.28 11 1 -0.02 0.00 0.06 -0.10 -0.06 0.19 -0.08 -0.13 0.28 12 1 0.16 -0.04 0.07 -0.21 0.10 -0.06 0.20 -0.20 -0.04 13 1 -0.01 -0.02 0.01 -0.07 -0.06 -0.31 -0.07 0.02 0.06 14 1 -0.01 0.02 0.01 0.06 -0.07 0.31 -0.07 -0.02 0.05 15 6 0.18 0.00 -0.16 0.00 -0.05 0.00 -0.05 0.00 0.04 16 6 -0.12 -0.17 0.00 -0.02 0.20 0.14 -0.03 -0.11 -0.18 17 6 -0.12 0.17 0.00 0.02 0.20 -0.15 -0.03 0.10 -0.18 18 1 0.44 0.00 -0.23 0.00 0.03 0.00 -0.12 0.00 0.05 19 1 -0.03 -0.05 -0.05 0.00 0.15 0.18 -0.17 -0.25 -0.13 20 1 -0.03 0.05 -0.05 -0.01 0.16 -0.18 -0.17 0.25 -0.13 21 1 0.16 0.00 0.02 0.00 0.27 0.00 -0.04 0.00 0.00 22 8 -0.05 0.48 0.04 0.18 -0.15 -0.05 -0.02 -0.05 0.03 23 8 -0.05 -0.48 0.04 -0.18 -0.15 0.05 -0.02 0.06 0.02 16 17 18 A A A Frequencies -- 832.6966 835.2042 870.2507 Red. masses -- 1.5250 2.6289 2.1895 Frc consts -- 0.6230 1.0804 0.9770 IR Inten -- 7.4463 4.5496 7.1209 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.01 0.04 -0.06 -0.03 0.04 0.03 0.00 0.03 2 6 -0.06 -0.01 0.04 0.06 -0.03 -0.04 0.03 0.00 0.03 3 6 0.02 -0.05 0.02 0.00 0.11 -0.03 -0.04 0.03 -0.10 4 6 0.10 -0.05 -0.04 -0.02 -0.01 0.18 0.03 0.13 0.08 5 6 0.10 0.05 -0.03 0.02 -0.01 -0.18 0.03 -0.13 0.08 6 6 0.02 0.05 0.02 0.00 0.11 0.03 -0.04 -0.03 -0.10 7 1 -0.07 0.02 0.02 -0.14 -0.20 0.13 -0.07 0.01 -0.19 8 1 -0.07 -0.01 0.02 0.14 -0.20 -0.13 -0.07 -0.01 -0.19 9 1 0.00 -0.05 0.07 -0.03 0.11 -0.13 -0.19 0.02 -0.38 10 1 -0.23 0.28 0.22 0.01 -0.16 0.24 -0.10 0.31 0.15 11 1 -0.23 -0.28 0.23 -0.01 -0.16 -0.23 -0.10 -0.31 0.15 12 1 0.00 0.05 0.07 0.03 0.11 0.14 -0.19 -0.02 -0.38 13 1 -0.19 0.34 -0.34 0.01 -0.15 -0.33 -0.11 0.03 -0.04 14 1 -0.19 -0.34 -0.34 -0.02 -0.16 0.32 -0.11 -0.03 -0.04 15 6 0.01 0.00 0.00 0.00 0.00 0.00 0.03 0.00 -0.02 16 6 -0.02 0.00 -0.03 0.06 -0.06 0.09 -0.02 0.10 0.05 17 6 -0.02 0.00 -0.03 -0.06 -0.06 -0.09 -0.02 -0.10 0.06 18 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.07 0.00 -0.03 19 1 0.01 -0.08 0.00 0.15 -0.24 0.17 -0.01 0.28 -0.02 20 1 0.01 0.08 0.00 -0.15 -0.24 -0.17 -0.01 -0.28 -0.02 21 1 0.00 0.00 0.01 0.00 -0.10 0.00 0.02 0.00 0.00 22 8 0.01 0.00 0.00 -0.03 0.04 0.03 0.02 0.02 -0.01 23 8 0.01 0.00 0.00 0.03 0.04 -0.03 0.02 -0.02 -0.01 19 20 21 A A A Frequencies -- 952.2167 962.7262 964.1530 Red. masses -- 2.2729 2.4474 1.3989 Frc consts -- 1.2142 1.3365 0.7662 IR Inten -- 15.4753 0.2349 0.0058 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.02 0.08 0.14 -0.04 -0.06 -0.09 0.00 -0.07 2 6 0.07 -0.02 -0.08 0.14 0.04 -0.07 0.10 0.00 0.07 3 6 -0.08 0.04 -0.02 -0.13 0.11 0.05 -0.03 -0.01 0.01 4 6 -0.05 -0.01 -0.02 0.02 -0.08 -0.01 -0.04 0.00 -0.02 5 6 0.05 -0.01 0.02 0.01 0.08 -0.01 0.04 0.01 0.02 6 6 0.08 0.05 0.02 -0.13 -0.11 0.05 0.03 -0.01 -0.01 7 1 -0.35 -0.21 -0.19 0.13 -0.05 -0.11 0.20 -0.08 0.62 8 1 0.35 -0.22 0.19 0.14 0.05 -0.09 -0.20 -0.08 -0.62 9 1 -0.24 0.05 -0.02 -0.41 0.12 0.24 -0.10 0.00 0.05 10 1 0.04 0.00 -0.17 -0.09 0.07 0.04 0.04 0.02 -0.15 11 1 -0.04 0.00 0.17 -0.08 -0.07 0.03 -0.05 0.02 0.15 12 1 0.25 0.05 0.02 -0.41 -0.12 0.24 0.10 -0.01 -0.04 13 1 -0.03 -0.06 -0.18 -0.06 0.37 0.10 -0.03 0.01 -0.12 14 1 0.03 -0.06 0.18 -0.06 -0.37 0.10 0.03 0.01 0.12 15 6 0.00 0.15 0.00 0.04 0.00 -0.03 0.00 0.00 0.00 16 6 0.01 0.00 -0.12 -0.02 -0.01 0.01 -0.02 0.01 -0.01 17 6 -0.01 0.00 0.12 -0.02 0.01 0.01 0.02 0.01 0.01 18 1 0.00 0.08 0.00 0.02 0.00 -0.02 0.00 -0.02 0.00 19 1 0.07 0.18 -0.19 -0.02 0.02 -0.01 -0.04 0.05 -0.03 20 1 -0.07 0.18 0.19 -0.02 -0.02 -0.01 0.04 0.05 0.03 21 1 0.00 0.27 0.00 0.04 0.00 -0.03 0.00 0.00 0.00 22 8 -0.01 -0.07 0.00 0.01 -0.02 0.01 -0.01 0.00 0.00 23 8 0.01 -0.07 0.00 0.01 0.02 0.01 0.01 0.00 0.00 22 23 24 A A A Frequencies -- 987.3340 999.5477 1025.1006 Red. masses -- 2.7172 4.8979 4.5532 Frc consts -- 1.5607 2.8831 2.8190 IR Inten -- 37.1627 16.3527 10.7802 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.02 -0.11 0.02 0.01 0.02 0.09 -0.09 -0.05 2 6 -0.06 -0.02 0.11 0.02 -0.01 0.02 -0.09 -0.09 0.05 3 6 0.05 0.08 -0.04 0.03 -0.01 -0.01 -0.04 0.25 -0.01 4 6 0.07 -0.04 -0.02 0.00 0.01 0.00 0.00 -0.07 -0.12 5 6 -0.07 -0.04 0.02 0.00 -0.01 0.00 0.00 -0.07 0.12 6 6 -0.05 0.08 0.04 0.03 0.01 -0.01 0.04 0.25 0.01 7 1 0.29 0.11 0.16 -0.04 -0.04 -0.02 0.07 -0.13 -0.05 8 1 -0.29 0.11 -0.16 -0.04 0.04 -0.02 -0.07 -0.12 0.05 9 1 0.20 0.08 -0.12 0.29 -0.02 0.03 -0.11 0.25 -0.13 10 1 -0.08 -0.07 0.23 0.00 -0.06 0.04 -0.01 -0.10 -0.08 11 1 0.08 -0.07 -0.23 0.00 0.06 0.03 0.01 -0.10 0.08 12 1 -0.20 0.08 0.12 0.29 0.01 0.03 0.11 0.25 0.13 13 1 0.04 -0.06 0.21 0.01 -0.07 -0.01 -0.02 -0.14 0.04 14 1 -0.04 -0.06 -0.21 0.01 0.07 -0.01 0.02 -0.13 -0.04 15 6 0.00 0.21 0.00 0.25 0.00 -0.21 0.00 -0.14 0.00 16 6 0.09 -0.05 -0.05 -0.25 -0.09 0.12 -0.14 -0.09 -0.11 17 6 -0.09 -0.05 0.05 -0.25 0.10 0.12 0.14 -0.08 0.11 18 1 0.00 0.13 0.00 0.21 0.00 -0.20 0.00 -0.13 0.00 19 1 0.27 -0.01 -0.06 -0.33 -0.06 0.10 -0.30 -0.21 -0.07 20 1 -0.27 -0.01 0.06 -0.34 0.06 0.10 0.30 -0.20 0.07 21 1 0.00 0.30 0.00 0.26 0.00 -0.25 0.00 -0.31 0.00 22 8 -0.03 -0.08 0.02 0.05 -0.15 -0.01 -0.01 0.09 -0.01 23 8 0.03 -0.08 -0.02 0.05 0.15 -0.01 0.01 0.09 0.01 25 26 27 A A A Frequencies -- 1029.7844 1052.2019 1066.5233 Red. masses -- 2.4715 2.1485 3.1816 Frc consts -- 1.5442 1.4015 2.1322 IR Inten -- 8.1670 1.1111 11.4239 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 -0.03 0.00 -0.04 0.03 -0.04 -0.02 -0.02 2 6 0.04 0.01 -0.03 0.00 -0.04 -0.03 0.04 -0.02 0.02 3 6 -0.08 -0.05 0.07 -0.01 0.05 0.17 -0.10 0.00 -0.02 4 6 0.01 0.18 -0.06 0.02 0.02 -0.07 0.12 0.00 0.01 5 6 0.01 -0.18 -0.06 -0.02 0.02 0.07 -0.12 0.00 -0.01 6 6 -0.08 0.05 0.07 0.01 0.05 -0.17 0.10 0.00 0.02 7 1 -0.06 -0.19 0.06 -0.10 -0.18 0.05 -0.09 -0.17 0.11 8 1 -0.06 0.20 0.06 0.10 -0.18 -0.05 0.09 -0.17 -0.11 9 1 -0.04 -0.05 0.00 -0.02 0.06 0.54 -0.35 0.01 -0.01 10 1 -0.01 0.36 -0.15 -0.01 0.12 -0.09 -0.12 0.06 0.33 11 1 -0.01 -0.36 -0.14 0.01 0.12 0.09 0.12 0.06 -0.33 12 1 -0.05 0.04 0.00 0.02 0.06 -0.54 0.35 0.01 0.01 13 1 -0.03 -0.15 -0.10 -0.02 0.11 0.14 0.07 -0.08 0.30 14 1 -0.03 0.15 -0.10 0.02 0.11 -0.14 -0.07 -0.08 -0.30 15 6 0.01 0.00 0.00 0.00 0.05 0.00 0.00 -0.16 0.00 16 6 0.05 -0.10 0.01 0.06 -0.05 0.07 0.16 0.04 -0.07 17 6 0.05 0.10 0.01 -0.06 -0.05 -0.07 -0.16 0.04 0.07 18 1 -0.04 0.00 0.01 0.00 0.07 0.00 0.00 0.11 0.00 19 1 0.12 -0.41 0.13 0.09 -0.17 0.12 -0.02 0.05 -0.06 20 1 0.12 0.41 0.13 -0.09 -0.17 -0.12 0.02 0.05 0.06 21 1 0.02 0.00 -0.04 0.00 -0.01 0.00 0.00 0.07 0.00 22 8 -0.02 -0.02 0.01 0.00 -0.01 0.02 0.11 0.04 -0.07 23 8 -0.02 0.02 0.01 0.00 -0.01 -0.02 -0.11 0.04 0.07 28 29 30 A A A Frequencies -- 1092.4374 1117.4584 1137.8288 Red. masses -- 2.8528 2.7882 2.1948 Frc consts -- 2.0059 2.0513 1.6742 IR Inten -- 24.0956 12.4092 131.3917 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.03 0.00 0.03 0.01 0.02 -0.01 -0.01 2 6 -0.01 0.01 -0.03 0.00 0.03 -0.01 0.02 0.01 -0.01 3 6 0.06 0.03 0.16 0.09 0.01 0.01 -0.02 0.01 0.01 4 6 0.02 0.10 -0.07 -0.12 0.00 -0.02 0.00 0.02 -0.01 5 6 0.02 -0.10 -0.07 0.12 0.00 0.02 0.00 -0.02 -0.01 6 6 0.06 -0.03 0.16 -0.09 0.01 -0.01 -0.02 -0.01 0.01 7 1 0.18 0.17 0.05 0.03 0.08 -0.01 -0.13 -0.27 0.07 8 1 0.18 -0.17 0.06 -0.03 0.08 0.01 -0.13 0.27 0.07 9 1 -0.26 0.04 0.24 0.40 0.00 0.04 0.29 0.01 0.15 10 1 0.02 -0.11 0.08 0.10 -0.12 -0.27 -0.02 0.14 -0.06 11 1 0.02 0.11 0.08 -0.10 -0.12 0.27 -0.02 -0.14 -0.06 12 1 -0.26 -0.04 0.24 -0.40 0.00 -0.04 0.29 -0.01 0.15 13 1 0.04 -0.34 -0.21 -0.07 0.09 -0.27 -0.01 0.06 0.06 14 1 0.04 0.34 -0.21 0.07 0.09 0.27 -0.01 -0.06 0.06 15 6 -0.02 0.00 -0.01 0.00 -0.09 0.00 -0.07 0.00 0.19 16 6 -0.11 0.13 -0.06 0.15 -0.04 -0.12 -0.08 -0.04 0.02 17 6 -0.11 -0.13 -0.06 -0.15 -0.04 0.12 -0.08 0.04 0.02 18 1 0.10 0.00 -0.03 0.00 0.11 0.00 -0.41 0.00 0.22 19 1 0.00 0.18 -0.08 0.13 -0.22 -0.04 -0.02 0.27 -0.11 20 1 0.00 -0.18 -0.08 -0.13 -0.22 0.04 -0.02 -0.27 -0.11 21 1 -0.03 0.00 0.07 0.00 0.04 0.00 0.04 0.00 -0.24 22 8 0.04 0.02 0.00 0.07 0.04 -0.05 0.09 0.04 -0.09 23 8 0.04 -0.02 0.00 -0.07 0.04 0.05 0.09 -0.04 -0.09 31 32 33 A A A Frequencies -- 1154.9667 1169.2972 1191.0480 Red. masses -- 1.2902 1.0808 2.0031 Frc consts -- 1.0140 0.8706 1.6742 IR Inten -- 25.6398 8.1981 111.0408 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.01 0.00 0.02 0.00 -0.01 -0.01 0.00 2 6 0.00 -0.02 0.01 0.00 -0.02 0.00 -0.01 0.01 0.00 3 6 -0.01 -0.02 -0.03 -0.01 -0.02 -0.02 0.02 0.01 0.02 4 6 0.00 -0.01 0.01 -0.02 0.01 0.01 0.00 0.00 0.00 5 6 0.00 0.01 0.01 -0.02 -0.01 0.01 0.00 0.00 0.00 6 6 -0.01 0.02 -0.03 -0.01 0.02 -0.02 0.02 -0.01 0.02 7 1 0.22 0.43 -0.14 0.16 0.30 -0.09 -0.05 -0.10 0.04 8 1 0.22 -0.43 -0.14 0.16 -0.30 -0.08 -0.05 0.10 0.04 9 1 -0.24 -0.02 -0.02 0.15 -0.02 0.32 0.00 0.01 0.09 10 1 0.00 -0.06 0.04 0.01 0.34 -0.25 0.01 0.04 -0.04 11 1 0.00 0.06 0.04 0.01 -0.34 -0.25 0.01 -0.04 -0.04 12 1 -0.24 0.02 -0.02 0.15 0.02 0.32 0.00 -0.01 0.09 13 1 0.01 -0.11 -0.08 -0.01 -0.01 0.02 0.00 -0.04 -0.03 14 1 0.01 0.11 -0.08 -0.01 0.01 0.02 0.00 0.04 -0.03 15 6 0.02 0.00 0.09 -0.01 0.00 -0.03 0.21 0.00 0.04 16 6 -0.02 -0.04 0.03 0.02 -0.01 0.00 0.05 0.05 -0.03 17 6 -0.02 0.04 0.03 0.02 0.01 0.00 0.05 -0.05 -0.03 18 1 -0.28 0.00 0.12 0.09 0.00 -0.04 -0.49 0.00 0.13 19 1 0.04 -0.23 0.11 -0.06 0.23 -0.10 -0.07 0.18 -0.08 20 1 0.04 0.23 0.11 -0.07 -0.23 -0.10 -0.07 -0.18 -0.08 21 1 0.11 0.00 -0.26 -0.04 0.00 0.09 0.36 0.00 -0.62 22 8 0.02 0.01 -0.04 -0.01 -0.01 0.01 -0.11 0.00 0.02 23 8 0.02 -0.01 -0.04 -0.01 0.01 0.01 -0.11 0.00 0.02 34 35 36 A A A Frequencies -- 1208.3076 1219.1168 1268.6095 Red. masses -- 1.2848 1.0614 1.1825 Frc consts -- 1.1052 0.9294 1.1213 IR Inten -- 3.2877 0.0097 0.1975 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 -0.02 0.00 0.00 0.00 -0.02 0.01 0.01 2 6 0.00 -0.04 -0.02 0.00 0.00 0.00 0.02 0.01 -0.01 3 6 0.01 -0.02 0.07 0.00 0.00 0.00 -0.04 -0.01 -0.01 4 6 -0.03 0.03 -0.04 0.00 0.00 0.00 0.07 0.00 0.00 5 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 -0.07 0.00 -0.01 6 6 0.01 0.02 0.07 0.00 0.00 0.00 0.04 -0.01 0.01 7 1 0.13 0.21 -0.02 0.00 0.01 0.00 -0.02 0.02 0.01 8 1 0.13 -0.21 -0.02 0.00 0.00 0.00 0.02 0.02 -0.01 9 1 0.20 -0.03 -0.31 0.00 0.00 -0.04 0.34 -0.01 0.06 10 1 -0.01 0.02 -0.05 -0.01 -0.01 0.01 -0.04 0.39 -0.10 11 1 -0.01 -0.02 -0.05 0.01 -0.01 -0.01 0.04 0.39 0.10 12 1 0.20 0.03 -0.31 0.00 0.00 0.04 -0.34 -0.01 -0.06 13 1 -0.02 0.40 0.34 0.00 0.00 -0.01 0.04 -0.40 -0.13 14 1 -0.02 -0.40 0.34 0.00 0.00 0.01 -0.04 -0.40 0.14 15 6 0.02 0.00 0.01 0.00 0.03 0.00 0.00 0.01 0.00 16 6 -0.02 0.03 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.03 17 6 -0.02 -0.03 -0.01 0.00 0.00 0.00 0.01 0.00 0.03 18 1 -0.06 0.00 0.02 0.00 0.69 0.00 0.00 0.01 0.00 19 1 0.06 -0.05 0.02 -0.01 0.07 -0.03 -0.05 -0.15 0.03 20 1 0.06 0.05 0.02 0.01 0.07 0.03 0.05 -0.15 -0.03 21 1 0.03 0.00 -0.05 0.00 -0.71 0.00 0.00 -0.03 0.00 22 8 0.00 0.01 0.00 0.02 -0.02 0.02 0.00 0.00 0.00 23 8 0.00 -0.01 0.00 -0.02 -0.02 -0.02 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1289.1325 1303.3881 1326.0990 Red. masses -- 1.4870 1.6392 1.2620 Frc consts -- 1.4560 1.6407 1.3076 IR Inten -- 3.0156 0.6015 0.2720 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 0.00 0.01 -0.02 -0.01 0.02 -0.03 0.00 2 6 -0.03 0.03 0.00 -0.01 -0.02 0.01 -0.02 -0.03 0.00 3 6 0.11 0.02 -0.02 -0.02 0.00 -0.11 0.08 0.01 -0.01 4 6 -0.04 -0.02 0.01 -0.01 -0.02 0.09 0.01 0.01 0.01 5 6 -0.04 0.02 0.01 0.01 -0.02 -0.09 -0.01 0.01 -0.01 6 6 0.11 -0.02 -0.02 0.02 0.00 0.11 -0.08 0.01 0.01 7 1 -0.08 -0.14 0.07 0.04 0.04 -0.02 0.11 0.13 -0.05 8 1 -0.08 0.14 0.07 -0.04 0.04 0.02 -0.11 0.13 0.05 9 1 -0.27 0.03 0.08 -0.04 0.02 0.53 -0.33 0.02 0.14 10 1 0.03 0.30 -0.31 0.03 0.09 -0.05 0.00 0.21 -0.11 11 1 0.03 -0.30 -0.31 -0.03 0.09 0.05 0.00 0.21 0.11 12 1 -0.27 -0.03 0.08 0.04 0.02 -0.53 0.33 0.02 -0.14 13 1 0.00 0.10 0.15 0.02 0.27 0.17 0.01 -0.22 -0.15 14 1 0.00 -0.10 0.15 -0.02 0.27 -0.17 -0.01 -0.22 0.15 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 16 6 -0.02 0.06 0.02 -0.05 0.02 -0.06 -0.01 -0.03 0.02 17 6 -0.02 -0.06 0.02 0.05 0.02 0.06 0.01 -0.03 -0.02 18 1 0.00 0.00 0.00 0.00 0.06 0.00 0.00 -0.10 0.00 19 1 -0.19 -0.29 0.16 0.11 -0.23 0.04 0.33 0.26 -0.09 20 1 -0.19 0.29 0.16 -0.11 -0.23 -0.04 -0.33 0.26 0.10 21 1 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 -0.11 0.00 22 8 0.01 0.02 -0.02 0.00 0.00 0.00 0.02 0.02 -0.02 23 8 0.01 -0.02 -0.02 0.00 0.00 0.00 -0.02 0.02 0.02 40 41 42 A A A Frequencies -- 1338.1089 1348.1553 1372.7513 Red. masses -- 1.3027 1.3190 1.6613 Frc consts -- 1.3742 1.4124 1.8445 IR Inten -- 0.7058 0.0026 0.3728 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.04 -0.01 -0.03 -0.02 0.01 0.02 0.01 -0.01 2 6 -0.02 0.04 0.01 0.03 -0.02 -0.01 0.02 -0.01 -0.01 3 6 -0.05 0.01 -0.01 -0.04 -0.01 -0.05 -0.09 0.05 0.01 4 6 0.00 -0.02 0.03 0.00 0.07 -0.06 0.01 -0.05 0.02 5 6 0.00 -0.02 -0.03 0.00 0.07 0.06 0.01 0.05 0.02 6 6 0.05 0.01 0.01 0.04 -0.01 0.05 -0.09 -0.05 0.01 7 1 -0.13 -0.22 0.07 0.07 0.15 -0.04 0.03 0.02 -0.03 8 1 0.13 -0.22 -0.07 -0.07 0.15 0.04 0.03 -0.03 -0.03 9 1 0.34 0.00 0.04 0.13 0.00 0.35 0.48 0.04 0.00 10 1 0.02 0.05 -0.05 -0.03 -0.37 0.29 0.00 0.08 -0.06 11 1 -0.02 0.05 0.05 0.03 -0.37 -0.29 0.00 -0.08 -0.06 12 1 -0.34 0.00 -0.04 -0.13 0.00 -0.35 0.47 -0.04 0.00 13 1 0.01 0.15 0.12 0.00 -0.18 -0.17 0.01 -0.19 -0.19 14 1 -0.01 0.15 -0.12 0.00 -0.18 0.17 0.01 0.19 -0.19 15 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 16 6 -0.01 -0.07 0.03 -0.01 -0.03 0.01 0.00 0.12 0.00 17 6 0.01 -0.07 -0.03 0.01 -0.03 -0.01 0.00 -0.12 0.00 18 1 0.00 -0.18 0.00 0.00 -0.07 0.00 0.01 0.00 0.00 19 1 0.13 0.43 -0.17 -0.07 0.14 -0.06 -0.06 -0.34 0.20 20 1 -0.13 0.43 0.17 0.07 0.14 0.06 -0.06 0.34 0.19 21 1 0.00 -0.13 0.00 0.00 -0.05 0.00 0.02 0.00 -0.04 22 8 0.02 0.02 -0.02 0.00 0.01 0.00 0.01 0.02 -0.01 23 8 -0.02 0.02 0.02 0.00 0.01 0.00 0.01 -0.02 -0.01 43 44 45 A A A Frequencies -- 1379.6874 1394.5324 1397.3095 Red. masses -- 1.2493 1.4845 1.3175 Frc consts -- 1.4012 1.7010 1.5156 IR Inten -- 8.2852 0.2851 1.3997 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 -0.07 -0.03 0.04 0.01 0.01 -0.01 2 6 0.00 0.01 0.00 0.07 -0.03 -0.04 0.01 -0.01 -0.01 3 6 0.02 0.03 0.02 -0.07 0.01 0.06 -0.01 0.00 0.08 4 6 -0.01 -0.06 0.02 0.01 -0.01 -0.01 0.00 -0.06 0.01 5 6 -0.01 0.06 0.02 -0.01 -0.01 0.01 0.00 0.06 0.01 6 6 0.02 -0.03 0.02 0.07 0.01 -0.06 -0.01 0.00 0.09 7 1 0.00 -0.02 0.00 0.10 0.25 -0.05 0.02 0.02 0.00 8 1 0.00 0.02 0.00 -0.10 0.25 0.05 0.02 -0.02 0.00 9 1 -0.03 0.03 -0.21 0.12 0.00 -0.19 -0.08 -0.01 -0.42 10 1 0.02 0.20 -0.21 -0.02 -0.08 0.07 0.03 0.11 -0.15 11 1 0.02 -0.20 -0.21 0.02 -0.08 -0.07 0.03 -0.11 -0.15 12 1 -0.03 -0.03 -0.22 -0.12 0.00 0.18 -0.08 0.00 -0.43 13 1 0.01 -0.13 -0.10 -0.01 0.10 0.10 -0.01 -0.14 -0.19 14 1 0.01 0.13 -0.10 0.01 0.10 -0.10 -0.01 0.14 -0.19 15 6 0.01 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 16 6 -0.06 -0.02 -0.01 -0.06 0.02 -0.02 0.03 -0.05 0.00 17 6 -0.06 0.02 -0.01 0.06 0.02 0.02 0.03 0.05 0.00 18 1 0.00 0.00 0.00 0.00 -0.18 0.00 -0.01 0.00 0.00 19 1 0.57 0.06 -0.04 0.51 -0.13 0.05 -0.42 0.14 -0.09 20 1 0.57 -0.06 -0.04 -0.52 -0.13 -0.05 -0.42 -0.14 -0.08 21 1 0.02 0.00 -0.03 0.00 -0.20 0.00 -0.02 0.00 0.03 22 8 -0.01 -0.02 0.02 0.02 0.01 -0.03 0.01 0.00 -0.01 23 8 -0.01 0.02 0.02 -0.02 0.01 0.03 0.01 0.00 -0.01 46 47 48 A A A Frequencies -- 1410.5902 1457.6131 1523.1313 Red. masses -- 1.4992 1.2769 1.0745 Frc consts -- 1.7575 1.5984 1.4687 IR Inten -- 0.5765 9.2108 1.1286 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.06 -0.04 -0.01 0.00 0.01 0.00 0.00 0.00 2 6 -0.08 0.06 0.04 0.01 0.00 -0.01 0.00 0.00 0.00 3 6 0.02 -0.05 0.00 -0.02 0.00 0.01 0.00 0.00 -0.01 4 6 0.00 0.04 -0.03 0.00 0.00 0.00 0.00 -0.04 -0.04 5 6 0.00 0.04 0.03 0.00 0.00 0.00 0.00 -0.04 0.04 6 6 -0.02 -0.05 0.00 0.02 0.00 -0.01 0.00 0.00 0.01 7 1 -0.20 -0.42 0.11 0.01 0.02 0.00 -0.01 -0.01 0.00 8 1 0.20 -0.42 -0.11 -0.01 0.02 0.00 0.01 -0.01 0.00 9 1 -0.05 -0.05 0.01 0.05 0.00 0.00 0.00 -0.01 0.01 10 1 -0.01 -0.16 0.11 0.00 -0.01 0.01 -0.32 0.24 0.28 11 1 0.01 -0.16 -0.11 0.00 -0.01 -0.01 0.32 0.24 -0.28 12 1 0.05 -0.05 -0.01 -0.05 0.00 0.00 0.00 -0.01 -0.01 13 1 0.01 -0.16 -0.11 0.00 -0.01 0.00 -0.29 0.27 -0.32 14 1 -0.01 -0.16 0.11 0.00 -0.01 0.00 0.29 0.27 0.32 15 6 0.00 0.00 0.00 0.00 -0.12 0.00 0.00 0.00 0.00 16 6 -0.05 0.04 -0.03 -0.05 -0.02 0.01 0.00 0.00 0.00 17 6 0.05 0.04 0.03 0.05 -0.02 -0.01 0.00 0.00 0.00 18 1 0.00 -0.01 0.00 0.00 0.71 0.00 0.00 -0.01 0.00 19 1 0.35 -0.20 0.07 0.18 0.08 -0.03 0.01 0.00 0.00 20 1 -0.34 -0.20 -0.07 -0.18 0.08 0.03 -0.01 0.00 0.00 21 1 0.00 -0.08 0.00 0.00 0.62 0.00 0.00 0.00 0.00 22 8 0.00 0.00 -0.01 -0.03 0.01 0.02 0.00 0.00 0.00 23 8 0.00 0.00 0.01 0.03 0.01 -0.02 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 1540.8945 1590.0894 1688.6003 Red. masses -- 1.0979 1.0941 5.7205 Frc consts -- 1.5359 1.6299 9.6103 IR Inten -- 6.4709 4.8673 1.0669 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.05 0.46 -0.02 2 6 0.00 0.01 0.00 0.00 0.00 0.00 0.05 -0.46 -0.02 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.06 0.00 4 6 0.00 0.04 0.05 0.00 0.01 0.01 0.00 -0.01 0.01 5 6 0.00 -0.04 0.05 0.00 -0.01 0.01 0.00 0.01 0.01 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.06 0.00 7 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.37 -0.12 0.19 8 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.37 0.12 0.19 9 1 0.01 0.00 0.03 0.00 0.00 0.00 -0.25 0.07 0.13 10 1 0.32 -0.24 -0.27 0.05 -0.04 -0.05 0.04 0.00 -0.05 11 1 0.32 0.24 -0.27 0.05 0.04 -0.05 0.04 0.00 -0.05 12 1 0.01 0.00 0.03 0.00 0.00 0.00 -0.25 -0.07 0.13 13 1 -0.29 0.26 -0.31 -0.05 0.05 -0.04 -0.04 0.01 -0.06 14 1 -0.29 -0.26 -0.31 -0.05 -0.05 -0.04 -0.04 -0.01 -0.06 15 6 0.01 0.00 -0.01 -0.07 0.00 0.05 0.00 0.00 0.00 16 6 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.01 0.00 17 6 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 18 1 -0.11 0.00 0.02 0.70 0.00 -0.07 0.00 0.00 0.00 19 1 0.03 0.00 0.00 -0.01 0.00 -0.01 0.04 -0.03 0.00 20 1 0.03 0.00 0.00 -0.01 0.00 -0.01 0.04 0.03 0.00 21 1 -0.02 0.00 0.11 0.13 0.00 -0.67 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2984.4612 3066.6240 3070.4307 Red. masses -- 1.0698 1.0607 1.0960 Frc consts -- 5.6141 5.8774 6.0877 IR Inten -- 101.5337 16.4439 88.8513 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.03 0.04 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.03 -0.04 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.12 0.00 0.00 -0.02 0.00 10 1 0.00 0.00 0.00 -0.40 -0.17 -0.25 0.03 0.01 0.02 11 1 0.00 0.00 0.00 0.41 -0.17 0.26 0.03 -0.01 0.02 12 1 0.00 0.00 0.00 0.00 0.12 0.00 0.00 0.02 0.00 13 1 0.01 0.00 -0.01 -0.40 -0.16 0.19 -0.01 0.00 0.00 14 1 0.01 0.00 -0.01 0.40 -0.16 -0.19 -0.01 0.00 0.00 15 6 0.00 0.00 -0.07 0.00 0.00 0.00 -0.08 0.00 -0.04 16 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 17 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 18 1 0.14 0.00 0.97 0.00 0.00 0.00 0.01 0.00 0.17 19 1 0.00 0.01 0.01 0.00 -0.03 -0.07 0.00 -0.05 -0.11 20 1 0.00 -0.01 0.01 0.00 -0.03 0.07 0.00 0.05 -0.11 21 1 -0.19 0.00 -0.07 0.00 0.00 0.00 0.94 0.00 0.24 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3073.8251 3076.3080 3087.4165 Red. masses -- 1.0872 1.0625 1.0869 Frc consts -- 6.0525 5.9246 6.1043 IR Inten -- 1.7100 33.7808 75.3068 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.01 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 4 6 0.00 0.00 0.00 0.00 -0.03 -0.04 0.00 -0.01 -0.01 5 6 0.00 0.00 -0.01 0.00 0.03 -0.04 0.00 0.01 -0.01 6 6 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 9 1 0.00 -0.13 0.00 0.00 -0.21 0.00 0.00 0.29 -0.01 10 1 -0.06 -0.02 -0.04 0.39 0.17 0.25 0.09 0.04 0.06 11 1 0.06 -0.03 0.04 0.38 -0.16 0.24 0.09 -0.04 0.06 12 1 0.00 -0.12 0.00 0.00 0.21 0.00 0.00 -0.29 -0.01 13 1 -0.06 -0.02 0.03 -0.39 -0.16 0.18 -0.07 -0.03 0.04 14 1 0.05 -0.02 -0.03 -0.40 0.16 0.19 -0.07 0.03 0.04 15 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 16 6 0.00 -0.02 -0.05 0.00 0.00 0.00 0.00 -0.02 -0.05 17 6 0.00 -0.02 0.05 0.00 0.00 0.00 0.00 0.02 -0.05 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 19 1 -0.01 0.26 0.64 0.00 -0.02 -0.04 -0.01 0.23 0.57 20 1 0.01 0.25 -0.64 0.00 0.01 -0.04 -0.01 -0.23 0.57 21 1 0.00 0.00 0.00 -0.06 0.00 -0.01 0.15 0.00 0.04 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3095.9821 3099.8384 3100.5422 Red. masses -- 1.0860 1.1066 1.0877 Frc consts -- 6.1328 6.2651 6.1608 IR Inten -- 81.4529 0.1070 5.7274 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 4 6 0.00 0.00 -0.01 0.07 0.00 0.00 0.00 -0.01 -0.01 5 6 0.00 0.00 0.01 -0.07 0.00 0.00 0.00 0.01 -0.01 6 6 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.05 0.00 7 1 0.04 -0.03 -0.02 0.00 0.00 0.00 -0.03 0.03 0.02 8 1 -0.04 -0.03 0.02 0.00 0.00 0.00 -0.03 -0.03 0.02 9 1 0.02 0.68 -0.01 0.00 -0.03 0.00 0.02 0.60 -0.01 10 1 0.05 0.02 0.03 -0.37 -0.17 -0.25 0.09 0.04 0.06 11 1 -0.05 0.02 -0.03 0.37 -0.17 0.25 0.09 -0.04 0.06 12 1 -0.02 0.68 0.01 0.00 -0.01 0.00 0.02 -0.60 -0.01 13 1 0.07 0.03 -0.04 0.43 0.19 -0.22 -0.10 -0.04 0.05 14 1 -0.07 0.03 0.04 -0.43 0.18 0.22 -0.11 0.05 0.05 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 16 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.02 17 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.02 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.05 0.13 0.00 0.00 0.00 0.00 -0.12 -0.29 20 1 0.00 0.05 -0.13 0.00 0.00 0.01 0.00 0.12 -0.29 21 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 -0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3119.2438 3183.1125 3205.4000 Red. masses -- 1.1058 1.0857 1.1017 Frc consts -- 6.3390 6.4810 6.6690 IR Inten -- 41.3661 8.3881 31.6098 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.04 0.03 0.02 -0.05 0.04 0.02 2 6 0.00 0.00 0.00 0.04 0.03 -0.02 -0.05 -0.04 0.02 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.52 -0.39 -0.26 0.52 -0.40 -0.26 8 1 0.00 0.00 0.00 -0.52 -0.39 0.26 0.52 0.40 -0.26 9 1 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 10 1 0.38 0.17 0.26 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.37 -0.17 0.25 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 13 1 0.42 0.18 -0.21 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.43 -0.19 -0.22 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 20 1 0.00 0.01 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 21 1 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 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 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 897.358361528.225621667.62684 X 0.99994 -0.00002 -0.01115 Y 0.00002 1.00000 0.00004 Z 0.01115 -0.00004 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) 0.09652 0.05668 0.05194 Rotational constants (GHZ): 2.01117 1.18094 1.08222 Zero-point vibrational energy 525853.5 (Joules/Mol) 125.68199 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 157.59 231.20 340.16 359.72 503.45 (Kelvin) 527.93 571.62 703.78 840.81 893.59 919.11 1031.67 1070.06 1141.68 1147.05 1198.06 1201.67 1252.10 1370.03 1385.15 1387.20 1420.55 1438.12 1474.89 1481.63 1513.88 1534.49 1571.77 1607.77 1637.08 1661.74 1682.36 1713.65 1738.48 1754.03 1825.24 1854.77 1875.28 1907.96 1925.24 1939.69 1975.08 1985.06 2006.42 2010.41 2029.52 2097.18 2191.44 2217.00 2287.78 2429.52 4293.97 4412.18 4417.66 4422.54 4426.12 4442.10 4454.42 4459.97 4460.98 4487.89 4579.78 4611.85 Zero-point correction= 0.200287 (Hartree/Particle) Thermal correction to Energy= 0.208331 Thermal correction to Enthalpy= 0.209275 Thermal correction to Gibbs Free Energy= 0.167570 Sum of electronic and zero-point Energies= -500.384593 Sum of electronic and thermal Energies= -500.376550 Sum of electronic and thermal Enthalpies= -500.375605 Sum of electronic and thermal Free Energies= -500.417310 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 130.730 33.760 87.775 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.216 Vibrational 128.952 27.798 17.592 Vibration 1 0.606 1.942 3.277 Vibration 2 0.622 1.891 2.542 Vibration 3 0.655 1.785 1.830 Vibration 4 0.663 1.763 1.730 Vibration 5 0.727 1.575 1.167 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 0.838057D-77 -77.076726 -177.475721 Total V=0 0.111867D+16 15.048704 34.650921 Vib (Bot) 0.210001D-90 -90.677778 -208.793300 Vib (Bot) 1 0.187015D+01 0.271876 0.626019 Vib (Bot) 2 0.125785D+01 0.099629 0.229405 Vib (Bot) 3 0.830711D+00 -0.080550 -0.185473 Vib (Bot) 4 0.780630D+00 -0.107555 -0.247654 Vib (Bot) 5 0.527294D+00 -0.277948 -0.639998 Vib (Bot) 6 0.497205D+00 -0.303464 -0.698752 Vib (Bot) 7 0.449513D+00 -0.347258 -0.799591 Vib (Bot) 8 0.339216D+00 -0.469524 -1.081119 Vib (Bot) 9 0.259607D+00 -0.585684 -1.348587 Vib (V=0) 0.280319D+02 1.447652 3.333342 Vib (V=0) 1 0.243584D+01 0.386648 0.890290 Vib (V=0) 2 0.185358D+01 0.268012 0.617121 Vib (V=0) 3 0.146958D+01 0.167193 0.384975 Vib (V=0) 4 0.142703D+01 0.154433 0.355595 Vib (V=0) 5 0.122666D+01 0.088725 0.204297 Vib (V=0) 6 0.120513D+01 0.081035 0.186590 Vib (V=0) 7 0.117236D+01 0.069059 0.159015 Vib (V=0) 8 0.110421D+01 0.043051 0.099128 Vib (V=0) 9 0.106338D+01 0.026688 0.061451 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.541343D+06 5.733473 13.201808 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000556 0.000020286 0.000010678 2 6 0.000002914 -0.000010373 -0.000006973 3 6 0.000007007 -0.000015829 -0.000017675 4 6 0.000018703 0.000050258 -0.000008636 5 6 0.000008323 -0.000026454 0.000008327 6 6 -0.000025288 0.000005237 -0.000021754 7 1 -0.000000186 0.000001497 0.000004832 8 1 0.000002044 -0.000004693 0.000000569 9 1 -0.000005602 0.000002604 0.000008197 10 1 -0.000005144 -0.000007072 -0.000001092 11 1 -0.000000761 0.000001948 0.000004466 12 1 0.000000142 -0.000000523 -0.000002117 13 1 0.000002200 0.000015012 -0.000005664 14 1 -0.000006778 -0.000030536 0.000028578 15 6 -0.000018505 0.000017996 -0.000005542 16 6 -0.000014535 -0.000010531 -0.000020035 17 6 -0.000011975 -0.000001145 -0.000019781 18 1 -0.000002365 -0.000009246 -0.000004466 19 1 0.000023833 -0.000004583 0.000018303 20 1 0.000000406 0.000001302 0.000007923 21 1 0.000000982 0.000004258 -0.000002982 22 8 0.000006103 -0.000004444 0.000002731 23 8 0.000017924 0.000005031 0.000022113 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050258 RMS 0.000013480 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000016004 RMS 0.000004677 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 --- 0.00136 0.00154 0.00262 0.00820 0.00903 Eigenvalues --- 0.01282 0.01624 0.01720 0.02151 0.02358 Eigenvalues --- 0.02588 0.03115 0.03158 0.03373 0.03653 Eigenvalues --- 0.03756 0.04029 0.04196 0.04320 0.04499 Eigenvalues --- 0.04768 0.05059 0.05176 0.05667 0.05895 Eigenvalues --- 0.06250 0.06439 0.07253 0.07785 0.08359 Eigenvalues --- 0.08734 0.09034 0.10317 0.10743 0.11503 Eigenvalues --- 0.12881 0.13702 0.14007 0.17550 0.18253 Eigenvalues --- 0.19072 0.19740 0.20511 0.21208 0.23389 Eigenvalues --- 0.23637 0.26278 0.27678 0.28230 0.29056 Eigenvalues --- 0.29400 0.29903 0.31435 0.33420 0.33701 Eigenvalues --- 0.33879 0.33942 0.33996 0.34307 0.35159 Eigenvalues --- 0.35943 0.36039 0.52524 Angle between quadratic step and forces= 65.67 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00038553 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53136 0.00001 0.00000 0.00003 0.00003 2.53139 R2 2.86207 -0.00001 0.00000 -0.00007 -0.00007 2.86200 R3 2.05393 0.00000 0.00000 0.00000 0.00000 2.05393 R4 2.86199 0.00000 0.00000 0.00000 0.00000 2.86200 R5 2.05393 0.00000 0.00000 0.00000 0.00000 2.05393 R6 2.93675 0.00002 0.00000 0.00012 0.00012 2.93687 R7 2.06748 0.00000 0.00000 -0.00001 -0.00001 2.06746 R8 2.93150 0.00000 0.00000 -0.00004 -0.00004 2.93145 R9 2.93760 -0.00001 0.00000 -0.00008 -0.00008 2.93752 R10 2.06834 0.00001 0.00000 0.00003 0.00003 2.06838 R11 2.06886 0.00001 0.00000 0.00007 0.00007 2.06893 R12 2.93679 0.00001 0.00000 0.00008 0.00008 2.93687 R13 2.06837 0.00000 0.00000 0.00001 0.00001 2.06838 R14 2.06893 0.00000 0.00000 0.00000 0.00000 2.06892 R15 2.06747 0.00000 0.00000 0.00000 0.00000 2.06746 R16 2.93143 0.00001 0.00000 0.00003 0.00003 2.93146 R17 4.11153 0.00000 0.00000 0.00034 0.00034 4.11187 R18 4.41822 0.00000 0.00000 0.00018 0.00018 4.41840 R19 4.41822 0.00000 0.00000 0.00024 0.00024 4.41846 R20 2.08347 0.00000 0.00000 -0.00002 -0.00002 2.08345 R21 2.07261 0.00000 0.00000 0.00001 0.00001 2.07263 R22 2.66937 0.00000 0.00000 -0.00001 -0.00001 2.66936 R23 2.66940 -0.00001 0.00000 -0.00004 -0.00004 2.66936 R24 2.93823 0.00000 0.00000 -0.00001 -0.00001 2.93822 R25 2.06800 -0.00002 0.00000 -0.00005 -0.00005 2.06795 R26 2.69844 0.00001 0.00000 0.00010 0.00010 2.69854 R27 2.06798 -0.00001 0.00000 -0.00003 -0.00003 2.06795 R28 2.69854 0.00000 0.00000 0.00000 0.00000 2.69854 A1 1.99681 0.00000 0.00000 0.00002 0.00002 1.99683 A2 2.16223 0.00000 0.00000 0.00001 0.00001 2.16225 A3 2.12404 0.00000 0.00000 -0.00003 -0.00003 2.12401 A4 1.99684 0.00000 0.00000 -0.00002 -0.00002 1.99683 A5 2.16220 0.00001 0.00000 0.00005 0.00005 2.16225 A6 2.12405 -0.00001 0.00000 -0.00004 -0.00004 2.12401 A7 1.88624 0.00000 0.00000 -0.00017 -0.00017 1.88607 A8 1.96771 0.00000 0.00000 0.00000 0.00000 1.96770 A9 1.85616 0.00000 0.00000 -0.00005 -0.00005 1.85611 A10 1.93281 0.00000 0.00000 -0.00008 -0.00008 1.93273 A11 1.89973 0.00000 0.00000 0.00022 0.00022 1.89995 A12 1.91852 0.00001 0.00000 0.00010 0.00010 1.91862 A13 1.91084 0.00000 0.00000 0.00005 0.00005 1.91089 A14 1.90237 0.00000 0.00000 -0.00029 -0.00029 1.90208 A15 1.90226 0.00000 0.00000 0.00024 0.00024 1.90251 A16 1.93638 0.00000 0.00000 -0.00008 -0.00008 1.93630 A17 1.94426 0.00001 0.00000 0.00030 0.00030 1.94456 A18 1.86670 -0.00001 0.00000 -0.00023 -0.00023 1.86647 A19 1.91094 0.00000 0.00000 -0.00005 -0.00005 1.91090 A20 1.93630 0.00000 0.00000 0.00000 0.00000 1.93630 A21 1.94439 0.00000 0.00000 0.00017 0.00017 1.94456 A22 1.90199 0.00000 0.00000 0.00009 0.00009 1.90208 A23 1.90271 0.00000 0.00000 -0.00021 -0.00021 1.90250 A24 1.86647 0.00000 0.00000 -0.00001 -0.00001 1.86646 A25 1.88596 0.00000 0.00000 0.00010 0.00010 1.88607 A26 1.96769 0.00000 0.00000 0.00001 0.00001 1.96770 A27 1.85588 0.00000 0.00000 0.00023 0.00023 1.85611 A28 1.64126 0.00001 0.00000 0.00056 0.00056 1.64182 A29 1.93274 0.00000 0.00000 -0.00001 -0.00001 1.93273 A30 1.90029 0.00000 0.00000 -0.00035 -0.00035 1.89995 A31 2.39338 -0.00001 0.00000 -0.00048 -0.00048 2.39290 A32 1.91862 0.00000 0.00000 0.00000 0.00000 1.91862 A33 1.61662 0.00000 0.00000 -0.00014 -0.00014 1.61648 A34 2.00810 0.00000 0.00000 -0.00001 -0.00001 2.00809 A35 2.00869 -0.00001 0.00000 -0.00061 -0.00061 2.00807 A36 1.90957 0.00000 0.00000 0.00002 0.00002 1.90958 A37 1.92842 0.00000 0.00000 -0.00005 -0.00005 1.92838 A38 1.92836 0.00000 0.00000 0.00001 0.00001 1.92838 A39 1.90344 0.00000 0.00000 -0.00003 -0.00003 1.90342 A40 1.90342 -0.00001 0.00000 -0.00001 -0.00001 1.90341 A41 1.89022 0.00001 0.00000 0.00005 0.00005 1.89027 A42 1.91139 0.00000 0.00000 0.00003 0.00003 1.91142 A43 1.98852 0.00000 0.00000 -0.00026 -0.00026 1.98825 A44 1.95298 0.00000 0.00000 0.00004 0.00004 1.95303 A45 1.83111 0.00000 0.00000 0.00002 0.00002 1.83113 A46 1.86942 -0.00001 0.00000 -0.00009 -0.00009 1.86932 A47 1.91145 0.00000 0.00000 -0.00002 -0.00002 1.91142 A48 1.91033 0.00000 0.00000 -0.00004 -0.00004 1.91030 A49 1.98817 0.00000 0.00000 0.00008 0.00008 1.98825 A50 1.95300 0.00000 0.00000 0.00002 0.00002 1.95302 A51 1.83114 0.00000 0.00000 -0.00001 -0.00001 1.83113 A52 1.86936 0.00000 0.00000 -0.00004 -0.00004 1.86932 A53 1.05485 0.00000 0.00000 0.00017 0.00017 1.05502 A54 1.87864 0.00000 0.00000 -0.00076 -0.00076 1.87788 A55 1.87718 0.00001 0.00000 0.00069 0.00069 1.87787 A56 1.90404 0.00000 0.00000 -0.00004 -0.00004 1.90401 A57 1.90398 -0.00001 0.00000 0.00003 0.00003 1.90401 D1 -0.00011 0.00000 0.00000 0.00011 0.00011 0.00000 D2 3.12634 0.00000 0.00000 -0.00005 -0.00005 3.12629 D3 -3.12652 0.00000 0.00000 0.00022 0.00022 -3.12629 D4 -0.00007 0.00000 0.00000 0.00006 0.00006 0.00000 D5 -1.00823 0.00000 0.00000 -0.00003 -0.00003 -1.00826 D6 3.13315 0.00000 0.00000 -0.00011 -0.00011 3.13305 D7 1.02954 0.00000 0.00000 -0.00027 -0.00027 1.02928 D8 1.48290 -0.00001 0.00000 -0.00019 -0.00019 1.48270 D9 2.11854 0.00000 0.00000 -0.00014 -0.00014 2.11840 D10 -0.02326 0.00000 0.00000 -0.00022 -0.00022 -0.02347 D11 -2.12687 0.00000 0.00000 -0.00038 -0.00038 -2.12724 D12 -1.67352 -0.00001 0.00000 -0.00030 -0.00030 -1.67382 D13 1.00826 0.00000 0.00000 0.00001 0.00001 1.00827 D14 -3.13283 -0.00001 0.00000 -0.00021 -0.00021 -3.13304 D15 -1.02915 0.00000 0.00000 -0.00013 -0.00013 -1.02928 D16 -2.11856 0.00000 0.00000 0.00016 0.00016 -2.11839 D17 0.02354 0.00000 0.00000 -0.00006 -0.00006 0.02348 D18 2.12722 0.00000 0.00000 0.00002 0.00002 2.12725 D19 -0.95593 0.00000 0.00000 -0.00044 -0.00044 -0.95637 D20 1.16506 0.00000 0.00000 -0.00069 -0.00069 1.16437 D21 -3.08655 -0.00001 0.00000 -0.00099 -0.00099 -3.08755 D22 -3.11918 0.00000 0.00000 -0.00026 -0.00026 -3.11945 D23 -0.99819 0.00000 0.00000 -0.00052 -0.00052 -0.99871 D24 1.03338 -0.00001 0.00000 -0.00082 -0.00082 1.03256 D25 1.05304 0.00000 0.00000 -0.00048 -0.00048 1.05256 D26 -3.10916 0.00000 0.00000 -0.00073 -0.00073 -3.10988 D27 -1.07758 -0.00001 0.00000 -0.00103 -0.00103 -1.07862 D28 0.97496 0.00000 0.00000 0.00038 0.00038 0.97534 D29 -1.17206 0.00000 0.00000 0.00039 0.00039 -1.17168 D30 3.01918 0.00000 0.00000 0.00040 0.00040 3.01958 D31 -1.05340 0.00000 0.00000 0.00050 0.00050 -1.05290 D32 3.08276 0.00000 0.00000 0.00051 0.00051 3.08327 D33 0.99081 0.00000 0.00000 0.00053 0.00053 0.99134 D34 3.11008 0.00000 0.00000 0.00040 0.00040 3.11048 D35 0.96305 0.00000 0.00000 0.00041 0.00041 0.96346 D36 -1.12889 0.00000 0.00000 0.00042 0.00042 -1.12847 D37 -0.00058 0.00000 0.00000 0.00059 0.00059 0.00001 D38 2.09933 0.00000 0.00000 0.00067 0.00067 2.10000 D39 -2.10656 0.00000 0.00000 0.00077 0.00077 -2.10579 D40 -2.10095 0.00000 0.00000 0.00097 0.00097 -2.09997 D41 -0.00104 0.00000 0.00000 0.00105 0.00105 0.00001 D42 2.07626 0.00000 0.00000 0.00115 0.00115 2.07742 D43 2.10468 0.00001 0.00000 0.00112 0.00112 2.10580 D44 -2.07859 0.00000 0.00000 0.00120 0.00120 -2.07739 D45 -0.00129 0.00000 0.00000 0.00130 0.00130 0.00001 D46 1.43534 0.00000 0.00000 -0.00041 -0.00041 1.43493 D47 -0.67495 0.00000 0.00000 -0.00083 -0.00083 -0.67578 D48 -2.79360 0.00000 0.00000 -0.00076 -0.00076 -2.79436 D49 0.95675 0.00000 0.00000 -0.00040 -0.00040 0.95635 D50 3.11975 0.00000 0.00000 -0.00031 -0.00031 3.11943 D51 -1.05203 0.00000 0.00000 -0.00054 -0.00054 -1.05257 D52 -1.09212 0.00000 0.00000 -0.00107 -0.00107 -1.09319 D53 -1.16397 0.00000 0.00000 -0.00042 -0.00042 -1.16439 D54 0.99903 0.00000 0.00000 -0.00034 -0.00034 0.99869 D55 3.11043 0.00000 0.00000 -0.00056 -0.00056 3.10987 D56 3.07034 0.00000 0.00000 -0.00109 -0.00109 3.06925 D57 3.08788 0.00001 0.00000 -0.00034 -0.00034 3.08754 D58 -1.03231 0.00000 0.00000 -0.00026 -0.00026 -1.03257 D59 1.07910 0.00000 0.00000 -0.00049 -0.00049 1.07861 D60 1.03901 0.00000 0.00000 -0.00102 -0.00102 1.03799 D61 0.67672 0.00000 0.00000 -0.00094 -0.00094 0.67578 D62 -1.43408 0.00000 0.00000 -0.00086 -0.00086 -1.43493 D63 2.79521 0.00000 0.00000 -0.00085 -0.00085 2.79436 D64 -0.97584 0.00000 0.00000 0.00050 0.00050 -0.97535 D65 -3.02020 0.00000 0.00000 0.00061 0.00061 -3.01959 D66 1.05233 0.00000 0.00000 0.00057 0.00057 1.05289 D67 -0.99203 0.00000 0.00000 0.00068 0.00069 -0.99135 D68 -3.11082 0.00000 0.00000 0.00034 0.00034 -3.11048 D69 1.12801 0.00000 0.00000 0.00046 0.00046 1.12846 D70 -0.73993 0.00000 0.00000 0.00041 0.00041 -0.73952 D71 1.01543 0.00001 0.00000 0.00165 0.00165 1.01708 D72 0.73932 0.00000 0.00000 0.00020 0.00020 0.73952 D73 -1.01851 0.00000 0.00000 0.00142 0.00142 -1.01709 D74 2.58616 0.00000 0.00000 -0.00091 -0.00091 2.58525 D75 -2.58450 0.00000 0.00000 -0.00074 -0.00074 -2.58524 D76 -1.60115 -0.00001 0.00000 -0.00096 -0.00096 -1.60211 D77 -0.48862 0.00000 0.00000 -0.00079 -0.00079 -0.48941 D78 0.49035 0.00000 0.00000 -0.00092 -0.00092 0.48943 D79 1.60288 0.00001 0.00000 -0.00075 -0.00075 1.60212 D80 1.77878 0.00000 0.00000 -0.00016 -0.00016 1.77862 D81 -2.40485 0.00000 0.00000 -0.00019 -0.00019 -2.40504 D82 -0.33552 0.00000 0.00000 -0.00018 -0.00018 -0.33570 D83 -1.77817 0.00000 0.00000 -0.00045 -0.00045 -1.77862 D84 2.40552 0.00000 0.00000 -0.00047 -0.00047 2.40504 D85 0.33617 0.00000 0.00000 -0.00047 -0.00047 0.33571 D86 0.00057 0.00000 0.00000 -0.00056 -0.00056 0.00000 D87 2.12211 0.00000 0.00000 -0.00061 -0.00061 2.12150 D88 -2.14007 0.00000 0.00000 -0.00065 -0.00065 -2.14071 D89 -2.12056 -0.00001 0.00000 -0.00093 -0.00093 -2.12149 D90 0.00098 -0.00001 0.00000 -0.00097 -0.00097 0.00001 D91 2.02199 -0.00001 0.00000 -0.00101 -0.00101 2.02098 D92 2.14157 -0.00001 0.00000 -0.00085 -0.00085 2.14072 D93 -2.02007 0.00000 0.00000 -0.00089 -0.00089 -2.02097 D94 0.00094 0.00000 0.00000 -0.00093 -0.00093 0.00001 D95 1.88841 0.00000 0.00000 0.00076 0.00076 1.88917 D96 -0.20187 0.00000 0.00000 0.00086 0.00086 -0.20101 D97 -2.27996 0.00000 0.00000 0.00084 0.00084 -2.27912 D98 -1.88985 0.00000 0.00000 0.00066 0.00066 -1.88919 D99 0.20033 0.00000 0.00000 0.00067 0.00067 0.20100 D100 2.27843 0.00000 0.00000 0.00068 0.00068 2.27911 Item Value Threshold Converged? 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File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 30 17:31:59 2017.