Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7344. 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 06-Feb-2018 ****************************************** %nprocshared=7 Will use up to 7 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 2 - exo - real\sta rt from product\TS_berny_dft.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity gfprin t integral=grid=ultrafine pop=full ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=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=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=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; 1/5=1,11=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.02305 0.70394 -0.70229 C 1.09358 1.35484 0.10161 C 1.0949 -1.35486 0.10049 C 2.0236 -0.70244 -0.70292 H 2.61748 1.24957 -1.42817 H 2.61842 -1.2469 -1.42938 C -0.62831 0.70093 -0.99585 H -0.36844 1.41746 -1.75173 C -0.62829 -0.69985 -0.99681 H -0.36767 -1.41564 -1.75305 H 0.93578 -2.4287 0.00704 H 0.93399 2.42875 0.00946 C 0.70336 -0.77125 1.43407 H -0.28805 -1.16149 1.74032 H 1.42187 -1.14324 2.19417 C 0.70299 0.7697 1.43485 H -0.28841 1.15917 1.74208 H 1.42178 1.14125 2.19489 C -2.36141 -0.00051 0.35901 H -2.2189 -0.00115 1.44731 H -3.40324 -0.00049 0.0117 O -1.69742 1.16494 -0.19793 O -1.69701 -1.16514 -0.19927 Add virtual bond connecting atoms C7 and C2 Dist= 4.05D+00. Add virtual bond connecting atoms C9 and C3 Dist= 4.05D+00. Add virtual bond connecting atoms H20 and H14 Dist= 4.29D+00. Add virtual bond connecting atoms H20 and H17 Dist= 4.29D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3906 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4064 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0853 calculate D2E/DX2 analytically ! ! R4 R(2,7) 2.144 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.0896 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.5075 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3905 calculate D2E/DX2 analytically ! ! R8 R(3,9) 2.1453 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.0896 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.5074 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0854 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.0735 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.4008 calculate D2E/DX2 analytically ! ! R14 R(7,22) 1.4124 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.0734 calculate D2E/DX2 analytically ! ! R16 R(9,23) 1.4123 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.1086 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.1101 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.541 calculate D2E/DX2 analytically ! ! R20 R(14,20) 2.2717 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.1086 calculate D2E/DX2 analytically ! ! R22 R(16,18) 1.1101 calculate D2E/DX2 analytically ! ! R23 R(17,20) 2.2716 calculate D2E/DX2 analytically ! ! R24 R(19,20) 1.0976 calculate D2E/DX2 analytically ! ! R25 R(19,21) 1.0982 calculate D2E/DX2 analytically ! ! R26 R(19,22) 1.4524 calculate D2E/DX2 analytically ! ! R27 R(19,23) 1.4524 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 117.9426 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 121.157 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 120.1463 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 95.6313 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 120.6857 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 120.1827 calculate D2E/DX2 analytically ! ! A7 A(7,2,12) 98.0297 calculate D2E/DX2 analytically ! ! A8 A(7,2,16) 97.2521 calculate D2E/DX2 analytically ! ! A9 A(12,2,16) 114.7976 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 95.6061 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 120.6901 calculate D2E/DX2 analytically ! ! A12 A(4,3,13) 120.1958 calculate D2E/DX2 analytically ! ! A13 A(9,3,11) 98.0329 calculate D2E/DX2 analytically ! ! A14 A(9,3,13) 97.2185 calculate D2E/DX2 analytically ! ! A15 A(11,3,13) 114.8031 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 117.9477 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 120.1433 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 121.1558 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 87.8469 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 107.7781 calculate D2E/DX2 analytically ! ! A21 A(2,7,22) 102.6225 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 131.8374 calculate D2E/DX2 analytically ! ! A23 A(8,7,22) 111.2077 calculate D2E/DX2 analytically ! ! A24 A(9,7,22) 109.2028 calculate D2E/DX2 analytically ! ! A25 A(3,9,7) 107.7568 calculate D2E/DX2 analytically ! ! A26 A(3,9,10) 87.8064 calculate D2E/DX2 analytically ! ! A27 A(3,9,23) 102.6145 calculate D2E/DX2 analytically ! ! A28 A(7,9,10) 131.8612 calculate D2E/DX2 analytically ! ! A29 A(7,9,23) 109.2109 calculate D2E/DX2 analytically ! ! A30 A(10,9,23) 111.2162 calculate D2E/DX2 analytically ! ! A31 A(3,13,14) 109.9011 calculate D2E/DX2 analytically ! ! A32 A(3,13,15) 107.9325 calculate D2E/DX2 analytically ! ! A33 A(3,13,16) 112.8093 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 105.7659 calculate D2E/DX2 analytically ! ! A35 A(14,13,16) 110.589 calculate D2E/DX2 analytically ! ! A36 A(15,13,16) 109.5658 calculate D2E/DX2 analytically ! ! A37 A(13,14,20) 123.0038 calculate D2E/DX2 analytically ! ! A38 A(2,16,13) 112.8085 calculate D2E/DX2 analytically ! ! A39 A(2,16,17) 109.904 calculate D2E/DX2 analytically ! ! A40 A(2,16,18) 107.9291 calculate D2E/DX2 analytically ! ! A41 A(13,16,17) 110.5901 calculate D2E/DX2 analytically ! ! A42 A(13,16,18) 109.5656 calculate D2E/DX2 analytically ! ! A43 A(17,16,18) 105.7661 calculate D2E/DX2 analytically ! ! A44 A(16,17,20) 122.9969 calculate D2E/DX2 analytically ! ! A45 A(20,19,21) 115.8968 calculate D2E/DX2 analytically ! ! A46 A(20,19,22) 108.7436 calculate D2E/DX2 analytically ! ! A47 A(20,19,23) 108.7399 calculate D2E/DX2 analytically ! ! A48 A(21,19,22) 108.205 calculate D2E/DX2 analytically ! ! A49 A(21,19,23) 108.2055 calculate D2E/DX2 analytically ! ! A50 A(22,19,23) 106.674 calculate D2E/DX2 analytically ! ! A51 A(14,20,17) 61.4336 calculate D2E/DX2 analytically ! ! A52 A(14,20,19) 103.8007 calculate D2E/DX2 analytically ! ! A53 A(17,20,19) 103.8104 calculate D2E/DX2 analytically ! ! A54 A(7,22,19) 107.401 calculate D2E/DX2 analytically ! ! A55 A(9,23,19) 107.4003 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -66.4769 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -169.2876 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 35.2993 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 103.5874 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) 0.7767 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) -154.6364 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) -0.0112 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 170.1632 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -170.1799 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) -0.0055 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) -75.2766 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) 58.2672 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,22) 173.4664 calculate D2E/DX2 analytically ! ! D14 D(12,2,7,8) 46.8499 calculate D2E/DX2 analytically ! ! D15 D(12,2,7,9) -179.6063 calculate D2E/DX2 analytically ! ! D16 D(12,2,7,22) -64.4071 calculate D2E/DX2 analytically ! ! D17 D(16,2,7,8) 163.2691 calculate D2E/DX2 analytically ! ! D18 D(16,2,7,9) -63.1872 calculate D2E/DX2 analytically ! ! D19 D(16,2,7,22) 52.0121 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,13) -33.6375 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,17) -157.5562 calculate D2E/DX2 analytically ! ! D22 D(1,2,16,18) 87.5541 calculate D2E/DX2 analytically ! ! D23 D(7,2,16,13) 67.2245 calculate D2E/DX2 analytically ! ! D24 D(7,2,16,17) -56.6942 calculate D2E/DX2 analytically ! ! D25 D(7,2,16,18) -171.5839 calculate D2E/DX2 analytically ! ! D26 D(12,2,16,13) 169.576 calculate D2E/DX2 analytically ! ! D27 D(12,2,16,17) 45.6573 calculate D2E/DX2 analytically ! ! D28 D(12,2,16,18) -69.2324 calculate D2E/DX2 analytically ! ! D29 D(9,3,4,1) 66.4556 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,6) -103.6144 calculate D2E/DX2 analytically ! ! D31 D(11,3,4,1) 169.2551 calculate D2E/DX2 analytically ! ! D32 D(11,3,4,6) -0.8149 calculate D2E/DX2 analytically ! ! D33 D(13,3,4,1) -35.2685 calculate D2E/DX2 analytically ! ! D34 D(13,3,4,6) 154.6615 calculate D2E/DX2 analytically ! ! D35 D(4,3,9,7) -58.262 calculate D2E/DX2 analytically ! ! D36 D(4,3,9,10) 75.2857 calculate D2E/DX2 analytically ! ! D37 D(4,3,9,23) -173.4581 calculate D2E/DX2 analytically ! ! D38 D(11,3,9,7) 179.6121 calculate D2E/DX2 analytically ! ! D39 D(11,3,9,10) -46.8403 calculate D2E/DX2 analytically ! ! D40 D(11,3,9,23) 64.416 calculate D2E/DX2 analytically ! ! D41 D(13,3,9,7) 63.194 calculate D2E/DX2 analytically ! ! D42 D(13,3,9,10) -163.2583 calculate D2E/DX2 analytically ! ! D43 D(13,3,9,23) -52.0021 calculate D2E/DX2 analytically ! ! D44 D(4,3,13,14) 157.5015 calculate D2E/DX2 analytically ! ! D45 D(4,3,13,15) -87.6087 calculate D2E/DX2 analytically ! ! D46 D(4,3,13,16) 33.586 calculate D2E/DX2 analytically ! ! D47 D(9,3,13,14) 56.6869 calculate D2E/DX2 analytically ! ! D48 D(9,3,13,15) 171.5767 calculate D2E/DX2 analytically ! ! D49 D(9,3,13,16) -67.2286 calculate D2E/DX2 analytically ! ! D50 D(11,3,13,14) -45.6526 calculate D2E/DX2 analytically ! ! D51 D(11,3,13,15) 69.2372 calculate D2E/DX2 analytically ! ! D52 D(11,3,13,16) -169.5681 calculate D2E/DX2 analytically ! ! D53 D(2,7,9,3) -0.0024 calculate D2E/DX2 analytically ! ! D54 D(2,7,9,10) -103.4745 calculate D2E/DX2 analytically ! ! D55 D(2,7,9,23) 110.7557 calculate D2E/DX2 analytically ! ! D56 D(8,7,9,3) 103.5367 calculate D2E/DX2 analytically ! ! D57 D(8,7,9,10) 0.0646 calculate D2E/DX2 analytically ! ! D58 D(8,7,9,23) -145.7052 calculate D2E/DX2 analytically ! ! D59 D(22,7,9,3) -110.7765 calculate D2E/DX2 analytically ! ! D60 D(22,7,9,10) 145.7514 calculate D2E/DX2 analytically ! ! D61 D(22,7,9,23) -0.0184 calculate D2E/DX2 analytically ! ! D62 D(2,7,22,19) -112.0958 calculate D2E/DX2 analytically ! ! D63 D(8,7,22,19) 155.2907 calculate D2E/DX2 analytically ! ! D64 D(9,7,22,19) 2.0666 calculate D2E/DX2 analytically ! ! D65 D(3,9,23,19) 112.1003 calculate D2E/DX2 analytically ! ! D66 D(7,9,23,19) -2.0373 calculate D2E/DX2 analytically ! ! D67 D(10,9,23,19) -155.3319 calculate D2E/DX2 analytically ! ! D68 D(3,13,14,20) -98.68 calculate D2E/DX2 analytically ! ! D69 D(15,13,14,20) 145.0591 calculate D2E/DX2 analytically ! ! D70 D(16,13,14,20) 26.5184 calculate D2E/DX2 analytically ! ! D71 D(3,13,16,2) 0.0298 calculate D2E/DX2 analytically ! ! D72 D(3,13,16,17) 123.5694 calculate D2E/DX2 analytically ! ! D73 D(3,13,16,18) -120.2272 calculate D2E/DX2 analytically ! ! D74 D(14,13,16,2) -123.5057 calculate D2E/DX2 analytically ! ! D75 D(14,13,16,17) 0.0339 calculate D2E/DX2 analytically ! ! D76 D(14,13,16,18) 116.2373 calculate D2E/DX2 analytically ! ! D77 D(15,13,16,2) 120.2917 calculate D2E/DX2 analytically ! ! D78 D(15,13,16,17) -116.1686 calculate D2E/DX2 analytically ! ! D79 D(15,13,16,18) 0.0347 calculate D2E/DX2 analytically ! ! D80 D(13,14,20,17) -29.1082 calculate D2E/DX2 analytically ! ! D81 D(13,14,20,19) 69.2949 calculate D2E/DX2 analytically ! ! D82 D(2,16,17,20) 98.6274 calculate D2E/DX2 analytically ! ! D83 D(13,16,17,20) -26.5729 calculate D2E/DX2 analytically ! ! D84 D(18,16,17,20) -145.114 calculate D2E/DX2 analytically ! ! D85 D(16,17,20,14) 29.1315 calculate D2E/DX2 analytically ! ! D86 D(16,17,20,19) -69.2556 calculate D2E/DX2 analytically ! ! D87 D(21,19,20,14) 148.2612 calculate D2E/DX2 analytically ! ! D88 D(21,19,20,17) -148.2689 calculate D2E/DX2 analytically ! ! D89 D(22,19,20,14) -89.6327 calculate D2E/DX2 analytically ! ! D90 D(22,19,20,17) -26.1629 calculate D2E/DX2 analytically ! ! D91 D(23,19,20,14) 26.1575 calculate D2E/DX2 analytically ! ! D92 D(23,19,20,17) 89.6273 calculate D2E/DX2 analytically ! ! D93 D(20,19,22,7) 113.8641 calculate D2E/DX2 analytically ! ! D94 D(21,19,22,7) -119.4725 calculate D2E/DX2 analytically ! ! D95 D(23,19,22,7) -3.2518 calculate D2E/DX2 analytically ! ! D96 D(20,19,23,9) -113.8775 calculate D2E/DX2 analytically ! ! D97 D(21,19,23,9) 119.4612 calculate D2E/DX2 analytically ! ! D98 D(22,19,23,9) 3.2408 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.023051 0.703941 -0.702287 2 6 0 1.093577 1.354842 0.101608 3 6 0 1.094900 -1.354862 0.100486 4 6 0 2.023605 -0.702435 -0.702920 5 1 0 2.617482 1.249571 -1.428171 6 1 0 2.618423 -1.246902 -1.429384 7 6 0 -0.628308 0.700927 -0.995852 8 1 0 -0.368438 1.417458 -1.751731 9 6 0 -0.628293 -0.699854 -0.996806 10 1 0 -0.367666 -1.415644 -1.753046 11 1 0 0.935782 -2.428699 0.007043 12 1 0 0.933990 2.428750 0.009464 13 6 0 0.703360 -0.771254 1.434065 14 1 0 -0.288045 -1.161491 1.740318 15 1 0 1.421865 -1.143239 2.194170 16 6 0 0.702994 0.769698 1.434846 17 1 0 -0.288406 1.159174 1.742079 18 1 0 1.421784 1.141249 2.194894 19 6 0 -2.361410 -0.000514 0.359010 20 1 0 -2.218905 -0.001152 1.447308 21 1 0 -3.403238 -0.000488 0.011697 22 8 0 -1.697424 1.164944 -0.197926 23 8 0 -1.697012 -1.165135 -0.199267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390626 0.000000 3 C 2.396785 2.709705 0.000000 4 C 1.406376 2.396791 1.390545 0.000000 5 H 1.085342 2.161849 3.382029 2.165411 0.000000 6 H 2.165393 3.382035 2.161777 1.085358 2.496473 7 C 2.667563 2.144041 2.897874 3.014611 3.320100 8 H 2.707334 2.361414 3.641130 3.363900 3.008088 9 C 3.014466 2.897089 2.145339 2.668134 3.810694 10 H 3.363371 3.640133 2.361858 2.707325 4.014975 11 H 3.390979 3.788011 1.089576 2.160415 4.291576 12 H 2.160465 1.089604 3.788126 3.391028 2.508267 13 C 2.912350 2.539290 1.507427 2.512864 3.992492 14 H 3.845429 3.305478 2.153829 3.394683 4.928958 15 H 3.487544 3.275210 2.129602 2.991576 4.502932 16 C 2.512810 1.507472 2.539264 2.912256 3.477414 17 H 3.394848 2.153905 3.305864 3.845647 4.301493 18 H 2.991056 2.129598 3.274747 3.486931 3.816809 19 C 4.565754 3.720239 3.721179 4.566043 5.435632 20 H 4.807505 3.823894 3.824626 4.807720 5.763968 21 H 5.518207 4.697483 4.698453 5.518517 6.315452 22 O 3.782702 2.813444 3.773002 4.193826 4.487658 23 O 4.193488 3.772028 2.814360 3.782955 5.094690 6 7 8 9 10 6 H 0.000000 7 C 3.810938 0.000000 8 H 4.015478 1.073453 0.000000 9 C 3.320776 1.400781 2.262840 0.000000 10 H 3.008315 2.262996 2.833102 1.073397 0.000000 11 H 2.508236 3.639606 4.425743 2.538296 2.413125 12 H 4.291622 2.537086 2.412641 3.638883 4.424942 13 C 3.477506 3.137699 4.011048 2.772640 3.423450 14 H 4.301379 3.327312 4.341871 2.796556 3.503502 15 H 3.817413 4.216681 5.033139 3.818647 4.342481 16 C 3.992412 2.772253 3.423716 3.137649 4.010572 17 H 4.929202 2.796746 3.504258 3.327612 4.341874 18 H 4.502288 3.818065 4.342469 4.216566 5.032501 19 C 5.436044 2.308964 3.230760 2.308898 3.230850 20 H 5.764286 2.998657 3.958602 2.998654 3.958553 21 H 6.315906 3.034366 3.785533 3.034223 3.785721 22 O 5.095098 1.412447 2.060164 2.293190 3.293340 23 O 4.488079 2.293221 3.293181 1.412344 2.060132 11 12 13 14 15 11 H 0.000000 12 H 4.857450 0.000000 13 C 2.199440 3.510371 0.000000 14 H 2.471399 4.168819 1.108585 0.000000 15 H 2.583062 4.215456 1.110127 1.769211 0.000000 16 C 3.510350 2.199438 1.540952 2.192022 2.180063 17 H 4.169151 2.471443 2.192037 2.320666 2.903536 18 H 4.215142 2.582965 2.180060 2.903923 2.284488 19 C 4.109919 4.108913 3.338053 2.748585 4.357385 20 H 4.233131 4.232324 3.022063 2.271665 3.888106 21 H 4.972256 4.971192 4.413769 3.747064 5.417627 22 O 4.459827 2.926526 3.489416 3.339976 4.558486 23 O 2.927586 4.458896 2.929966 2.397330 3.931465 16 17 18 19 20 16 C 0.000000 17 H 1.108584 0.000000 18 H 1.110127 1.769212 0.000000 19 C 3.337847 2.748655 4.357367 0.000000 20 H 3.021897 2.271579 3.888262 1.097589 0.000000 21 H 4.413579 3.747161 5.417633 1.098195 1.861081 22 O 2.929875 2.397704 3.931362 1.452359 2.082911 23 O 3.489116 3.339971 4.558322 1.452391 2.082892 21 22 23 21 H 0.000000 22 O 2.076530 0.000000 23 O 2.076563 2.330079 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 2.023051 0.703941 -0.702287 2 6 0 1.093577 1.354842 0.101608 3 6 0 1.094900 -1.354862 0.100486 4 6 0 2.023605 -0.702435 -0.702920 5 1 0 2.617482 1.249571 -1.428171 6 1 0 2.618423 -1.246902 -1.429384 7 6 0 -0.628308 0.700927 -0.995852 8 1 0 -0.368438 1.417458 -1.751731 9 6 0 -0.628293 -0.699854 -0.996806 10 1 0 -0.367666 -1.415644 -1.753046 11 1 0 0.935782 -2.428699 0.007043 12 1 0 0.933991 2.428750 0.009464 13 6 0 0.703360 -0.771254 1.434065 14 1 0 -0.288045 -1.161491 1.740318 15 1 0 1.421865 -1.143239 2.194170 16 6 0 0.702994 0.769698 1.434846 17 1 0 -0.288406 1.159174 1.742079 18 1 0 1.421784 1.141249 2.194894 19 6 0 -2.361410 -0.000513 0.359010 20 1 0 -2.218905 -0.001151 1.447308 21 1 0 -3.403238 -0.000487 0.011697 22 8 0 -1.697424 1.164944 -0.197926 23 8 0 -1.697012 -1.165135 -0.199267 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8999656 1.0978202 1.0232058 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 3.823012708597 1.330255078859 -1.327130027550 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 3.823012708597 1.330255078859 -1.327130027550 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 3.823012708597 1.330255078859 -1.327130027550 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 3.823012708597 1.330255078859 -1.327130027550 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 2.066561653903 2.560280069679 0.192011362047 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 2.066561653903 2.560280069679 0.192011362047 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 2.066561653903 2.560280069679 0.192011362047 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 2.066561653903 2.560280069679 0.192011362047 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 2.069060708572 -2.560318392020 0.189891089325 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 2.069060708572 -2.560318392020 0.189891089325 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 2.069060708572 -2.560318392020 0.189891089325 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 2.069060708572 -2.560318392020 0.189891089325 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 3.824059070350 -1.327410401219 -1.328326224192 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 3.824059070350 -1.327410401219 -1.328326224192 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 3.824059070350 -1.327410401219 -1.328326224192 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 3.824059070350 -1.327410401219 -1.328326224192 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 4.946324715529 2.361346117747 -2.698851991793 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 4.946324715529 2.361346117747 -2.698851991793 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 4.948101977678 -2.356304150762 -2.701144229592 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 4.948101977678 -2.356304150762 -2.701144229592 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 21 S 6 bf 65 - 65 -1.187329682535 1.324560474627 -1.881887479750 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 22 SP 3 bf 66 - 69 -1.187329682535 1.324560474627 -1.881887479750 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 23 SP 1 bf 70 - 73 -1.187329682535 1.324560474627 -1.881887479750 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 24 D 1 bf 74 - 79 -1.187329682535 1.324560474627 -1.881887479750 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 -0.696246273935 2.678607729363 -3.310291779350 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 26 S 1 bf 81 - 81 -0.696246273935 2.678607729363 -3.310291779350 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 27 S 6 bf 82 - 82 -1.187301880994 -1.322531987528 -1.883690278481 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 C9 Shell 28 SP 3 bf 83 - 86 -1.187301880994 -1.322531987528 -1.883690278481 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 C9 Shell 29 SP 1 bf 87 - 90 -1.187301880994 -1.322531987528 -1.883690278481 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 30 D 1 bf 91 - 96 -1.187301880994 -1.322531987528 -1.883690278481 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -0.694788506319 -2.675179157468 -3.312776769214 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 -0.694788506319 -2.675179157468 -3.312776769214 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 1.768370848460 -4.589576171545 0.013309410290 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 1.768370848460 -4.589576171545 0.013309410290 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 1.764986346861 4.589672143610 0.017884437258 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 1.764986346861 4.589672143610 0.017884437258 0.1612777588D+00 0.1000000000D+01 Atom C13 Shell 37 S 6 bf 103 - 103 1.329157565295 -1.457458950904 2.709990175893 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C13 Shell 38 SP 3 bf 104 - 107 1.329157565295 -1.457458950904 2.709990175893 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C13 Shell 39 SP 1 bf 108 - 111 1.329157565295 -1.457458950904 2.709990175893 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 40 D 1 bf 112 - 117 1.329157565295 -1.457458950904 2.709990175893 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 41 S 3 bf 118 - 118 -0.544326523127 -2.194899622558 3.288724473268 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 42 S 1 bf 119 - 119 -0.544326523127 -2.194899622558 3.288724473268 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 43 S 3 bf 120 - 120 2.686935095848 -2.160409005660 4.146380458130 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 44 S 1 bf 121 - 121 2.686935095848 -2.160409005660 4.146380458130 0.1612777588D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 1.328466524352 1.454518313161 2.711466052003 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 1.328466524352 1.454518313161 2.711466052003 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 1.328466524352 1.454518313161 2.711466052003 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 1.328466524352 1.454518313161 2.711466052003 0.8000000000D+00 0.1000000000D+01 Atom H17 Shell 49 S 3 bf 137 - 137 -0.545007812438 2.190521673756 3.292052280988 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 50 S 1 bf 138 - 138 -0.545007812438 2.190521673756 3.292052280988 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 2.686782915796 2.156647668235 4.147748619850 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 52 S 1 bf 140 - 140 2.686782915796 2.156647668235 4.147748619850 0.1612777588D+00 0.1000000000D+01 Atom C19 Shell 53 S 6 bf 141 - 141 -4.462418095475 -0.000970240258 0.678430648104 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 C19 Shell 54 SP 3 bf 142 - 145 -4.462418095475 -0.000970240258 0.678430648104 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 C19 Shell 55 SP 1 bf 146 - 149 -4.462418095475 -0.000970240258 0.678430648104 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C19 Shell 56 D 1 bf 150 - 155 -4.462418095475 -0.000970240258 0.678430648104 0.8000000000D+00 0.1000000000D+01 Atom H20 Shell 57 S 3 bf 156 - 156 -4.193122673156 -0.002175940909 2.735015819071 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 -4.193122673156 -0.002175940909 2.735015819071 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 59 S 3 bf 158 - 158 -6.431187693037 -0.000920702518 0.022104195713 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 -6.431187693037 -0.000920702518 0.022104195713 0.1612777588D+00 0.1000000000D+01 Atom O22 Shell 61 S 6 bf 160 - 160 -3.207665946502 2.201425941094 -0.374025865441 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 -3.207665946502 2.201425941094 -0.374025865441 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 -3.207665946502 2.201425941094 -0.374025865441 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O22 Shell 64 D 1 bf 169 - 174 -3.207665946502 2.201425941094 -0.374025865441 0.8000000000D+00 0.1000000000D+01 Atom O23 Shell 65 S 6 bf 175 - 175 -3.206888284816 -2.201785237054 -0.376559988185 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 -3.206888284816 -2.201785237054 -0.376559988185 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 -3.206888284816 -2.201785237054 -0.376559988185 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O23 Shell 68 D 1 bf 184 - 189 -3.206888284816 -2.201785237054 -0.376559988185 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 660.4905463425 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= 8.06D-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=164757868. 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) = -500.481835174 A.U. after 15 cycles NFock= 15 Conv=0.46D-08 -V/T= 2.0094 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 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= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.21D-01 1.25D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.04D-02 3.98D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.39D-04 1.65D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 2.95D-07 6.80D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 3.68D-10 2.39D-06. 57 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 3.22D-13 5.87D-08. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 2.89D-16 1.73D-09. InvSVY: IOpt=1 It= 1 EMax= 8.33D-16 Solved reduced A of dimension 390 with 72 vectors. 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 -- -19.17045 -19.17041 -10.29325 -10.24122 -10.24070 Alpha occ. eigenvalues -- -10.18820 -10.18817 -10.18050 -10.18031 -10.16679 Alpha occ. eigenvalues -- -10.16627 -1.08806 -0.99937 -0.83508 -0.76056 Alpha occ. eigenvalues -- -0.73413 -0.73232 -0.64132 -0.61237 -0.59943 Alpha occ. eigenvalues -- -0.58712 -0.52754 -0.51144 -0.49356 -0.47094 Alpha occ. eigenvalues -- -0.44316 -0.44293 -0.43499 -0.40648 -0.39957 Alpha occ. eigenvalues -- -0.38839 -0.38587 -0.37217 -0.35579 -0.34715 Alpha occ. eigenvalues -- -0.32446 -0.31752 -0.31365 -0.27944 -0.20259 Alpha occ. eigenvalues -- -0.18386 Alpha virt. eigenvalues -- 0.00070 0.01777 0.08054 0.10705 0.11393 Alpha virt. eigenvalues -- 0.12099 0.12596 0.13278 0.14450 0.14639 Alpha virt. eigenvalues -- 0.16446 0.16839 0.17584 0.19159 0.19228 Alpha virt. eigenvalues -- 0.20307 0.22874 0.23538 0.24294 0.25297 Alpha virt. eigenvalues -- 0.30956 0.31390 0.32791 0.35852 0.43749 Alpha virt. eigenvalues -- 0.47155 0.47596 0.49324 0.51331 0.52268 Alpha virt. eigenvalues -- 0.54236 0.54443 0.55283 0.56182 0.57468 Alpha virt. eigenvalues -- 0.60550 0.61901 0.63678 0.64622 0.67782 Alpha virt. eigenvalues -- 0.68827 0.70862 0.72264 0.74508 0.77134 Alpha virt. eigenvalues -- 0.77857 0.80106 0.80766 0.81613 0.83405 Alpha virt. eigenvalues -- 0.85086 0.85167 0.85700 0.88178 0.88270 Alpha virt. eigenvalues -- 0.88865 0.89393 0.89600 0.91398 0.92474 Alpha virt. eigenvalues -- 0.94191 0.95262 1.00790 1.01487 1.02676 Alpha virt. eigenvalues -- 1.03800 1.09770 1.09868 1.12962 1.18742 Alpha virt. eigenvalues -- 1.18867 1.22327 1.23680 1.28180 1.29236 Alpha virt. eigenvalues -- 1.37843 1.37955 1.42827 1.44445 1.45109 Alpha virt. eigenvalues -- 1.48260 1.50277 1.51873 1.53106 1.62208 Alpha virt. eigenvalues -- 1.64700 1.66559 1.71382 1.73663 1.77199 Alpha virt. eigenvalues -- 1.77560 1.79562 1.85595 1.86281 1.89942 Alpha virt. eigenvalues -- 1.91557 1.93143 1.96923 1.98778 1.99392 Alpha virt. eigenvalues -- 2.00532 2.02761 2.03242 2.05742 2.10422 Alpha virt. eigenvalues -- 2.12863 2.15867 2.16386 2.21799 2.24013 Alpha virt. eigenvalues -- 2.25823 2.27020 2.30439 2.31425 2.32077 Alpha virt. eigenvalues -- 2.38542 2.40987 2.41151 2.44511 2.45770 Alpha virt. eigenvalues -- 2.48415 2.52548 2.54762 2.59565 2.62926 Alpha virt. eigenvalues -- 2.67333 2.69130 2.69860 2.70413 2.73701 Alpha virt. eigenvalues -- 2.75656 2.83406 2.84921 2.85993 2.94544 Alpha virt. eigenvalues -- 3.11859 3.14247 4.01456 4.14539 4.14964 Alpha virt. eigenvalues -- 4.25173 4.27632 4.37381 4.41240 4.46798 Alpha virt. eigenvalues -- 4.51206 4.67786 4.94101 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17045 -19.17041 -10.29325 -10.24122 -10.24070 1 1 C 1S -0.00001 0.00002 -0.00002 -0.00010 0.00004 2 2S -0.00003 0.00012 -0.00008 -0.00018 0.00011 3 2PX 0.00001 0.00001 0.00001 0.00007 -0.00004 4 2PY -0.00001 -0.00001 0.00005 0.00002 0.00001 5 2PZ -0.00001 -0.00003 0.00001 0.00001 0.00003 6 3S 0.00052 -0.00133 0.00029 0.00045 0.00134 7 3PX -0.00026 0.00054 -0.00030 -0.00003 -0.00070 8 3PY -0.00024 0.00003 -0.00026 0.00012 -0.00044 9 3PZ 0.00020 -0.00032 0.00022 -0.00008 0.00075 10 4XX 0.00000 -0.00001 -0.00001 -0.00003 -0.00001 11 4YY 0.00000 0.00002 -0.00003 -0.00007 0.00007 12 4ZZ -0.00001 0.00004 -0.00003 -0.00011 0.00005 13 4XY 0.00000 0.00001 0.00001 -0.00002 0.00000 14 4XZ 0.00000 0.00003 -0.00002 0.00002 -0.00001 15 4YZ 0.00001 -0.00001 0.00000 0.00007 -0.00007 16 2 C 1S 0.00001 -0.00002 0.00006 -0.00006 0.00021 17 2S 0.00004 -0.00015 0.00018 -0.00048 0.00108 18 2PX -0.00001 -0.00005 -0.00003 0.00004 0.00002 19 2PY 0.00001 0.00000 -0.00006 0.00008 -0.00013 20 2PZ 0.00001 0.00002 0.00002 -0.00006 0.00017 21 3S -0.00057 0.00129 -0.00118 0.00194 -0.00512 22 3PX 0.00008 0.00025 0.00025 -0.00104 0.00109 23 3PY 0.00027 -0.00059 0.00082 -0.00047 0.00183 24 3PZ -0.00015 -0.00032 -0.00040 -0.00010 0.00005 25 4XX -0.00001 0.00004 0.00005 -0.00003 0.00008 26 4YY 0.00000 0.00000 0.00004 -0.00019 0.00029 27 4ZZ 0.00001 0.00001 0.00006 -0.00013 0.00021 28 4XY 0.00000 -0.00002 -0.00003 0.00008 -0.00014 29 4XZ 0.00001 -0.00001 0.00004 0.00010 -0.00015 30 4YZ 0.00001 0.00002 0.00002 0.00004 -0.00007 31 3 C 1S -0.00002 0.00000 0.00006 -0.00006 -0.00022 32 2S -0.00015 0.00003 0.00018 -0.00045 -0.00109 33 2PX -0.00005 -0.00002 -0.00003 0.00004 -0.00002 34 2PY 0.00000 -0.00001 0.00006 -0.00007 -0.00013 35 2PZ 0.00002 0.00001 0.00002 -0.00005 -0.00017 36 3S 0.00134 -0.00044 -0.00117 0.00181 0.00517 37 3PX 0.00023 0.00011 0.00025 -0.00101 -0.00112 38 3PY 0.00061 -0.00021 -0.00082 0.00042 0.00184 39 3PZ -0.00030 -0.00018 -0.00040 -0.00009 -0.00005 40 4XX 0.00004 0.00000 0.00005 -0.00003 -0.00008 41 4YY 0.00000 0.00000 0.00004 -0.00019 -0.00029 42 4ZZ 0.00001 0.00001 0.00006 -0.00012 -0.00022 43 4XY 0.00002 0.00001 0.00003 -0.00008 -0.00014 44 4XZ -0.00002 0.00001 0.00004 0.00010 0.00015 45 4YZ -0.00001 -0.00001 -0.00002 -0.00003 -0.00007 46 4 C 1S 0.00002 0.00000 -0.00002 -0.00010 -0.00004 47 2S 0.00013 -0.00002 -0.00008 -0.00017 -0.00011 48 2PX 0.00001 0.00001 0.00001 0.00006 0.00004 49 2PY 0.00001 0.00001 -0.00005 -0.00002 0.00001 50 2PZ -0.00003 -0.00001 0.00001 0.00001 -0.00003 51 3S -0.00138 0.00038 0.00029 0.00048 -0.00133 52 3PX 0.00056 -0.00021 -0.00030 -0.00005 0.00070 53 3PY -0.00006 0.00023 0.00026 -0.00011 -0.00044 54 3PZ -0.00034 0.00017 0.00022 -0.00006 -0.00075 55 4XX 0.00000 -0.00001 -0.00001 -0.00003 0.00001 56 4YY 0.00002 0.00000 -0.00003 -0.00007 -0.00007 57 4ZZ 0.00004 0.00000 -0.00003 -0.00011 -0.00005 58 4XY -0.00001 0.00000 -0.00001 0.00002 0.00001 59 4XZ 0.00003 0.00000 -0.00002 0.00002 0.00001 60 4YZ 0.00001 0.00000 0.00000 -0.00006 -0.00007 61 5 H 1S 0.00002 0.00002 0.00003 0.00002 0.00003 62 2S 0.00010 -0.00008 0.00014 -0.00020 0.00037 63 6 H 1S 0.00002 0.00002 0.00003 0.00002 -0.00003 64 2S -0.00009 0.00009 0.00014 -0.00019 -0.00037 65 7 C 1S 0.00000 0.00001 -0.00014 0.71079 -0.69364 66 2S 0.00006 0.00026 -0.00042 0.03515 -0.03549 67 2PX 0.00005 -0.00025 -0.00001 -0.00033 0.00027 68 2PY 0.00001 0.00015 0.00013 0.00017 0.00017 69 2PZ -0.00003 0.00019 0.00001 0.00060 -0.00071 70 3S 0.00026 -0.00214 0.00097 -0.00823 0.02192 71 3PX -0.00043 0.00096 -0.00065 -0.00010 -0.00052 72 3PY 0.00003 -0.00071 -0.00051 -0.00059 -0.00573 73 3PZ 0.00040 -0.00081 0.00075 -0.00118 0.00432 74 4XX -0.00004 0.00014 0.00006 -0.00643 0.00599 75 4YY -0.00010 0.00009 -0.00004 -0.00645 0.00564 76 4ZZ -0.00003 0.00007 -0.00005 -0.00638 0.00588 77 4XY -0.00001 -0.00009 0.00004 -0.00008 -0.00006 78 4XZ 0.00002 -0.00009 -0.00016 -0.00016 0.00012 79 4YZ 0.00002 0.00008 0.00000 -0.00011 0.00002 80 8 H 1S 0.00005 0.00012 0.00006 -0.00022 0.00016 81 2S 0.00009 0.00008 0.00033 0.00146 -0.00016 82 9 C 1S 0.00001 0.00000 -0.00014 0.69326 0.71116 83 2S 0.00025 0.00009 -0.00042 0.03425 0.03635 84 2PX -0.00025 0.00003 -0.00001 -0.00033 -0.00027 85 2PY -0.00015 -0.00002 -0.00013 -0.00018 0.00016 86 2PZ 0.00019 -0.00001 0.00001 0.00058 0.00072 87 3S -0.00216 0.00005 0.00097 -0.00767 -0.02211 88 3PX 0.00100 -0.00033 -0.00065 -0.00012 0.00052 89 3PY 0.00071 0.00004 0.00051 0.00073 -0.00571 90 3PZ -0.00085 0.00032 0.00076 -0.00107 -0.00436 91 4XX 0.00014 -0.00002 0.00006 -0.00628 -0.00614 92 4YY 0.00010 -0.00009 -0.00004 -0.00631 -0.00579 93 4ZZ 0.00007 -0.00002 -0.00005 -0.00624 -0.00604 94 4XY 0.00009 0.00002 -0.00004 0.00008 -0.00005 95 4XZ -0.00009 0.00002 -0.00016 -0.00016 -0.00012 96 4YZ -0.00007 -0.00003 0.00000 0.00011 0.00002 97 10 H 1S 0.00012 0.00006 0.00006 -0.00022 -0.00016 98 2S 0.00007 0.00009 0.00033 0.00145 0.00019 99 11 H 1S 0.00002 0.00000 -0.00001 -0.00008 -0.00010 100 2S 0.00012 -0.00004 -0.00027 -0.00006 0.00002 101 12 H 1S 0.00000 0.00002 -0.00001 -0.00009 0.00010 102 2S -0.00005 0.00012 -0.00027 -0.00006 -0.00003 103 13 C 1S 0.00001 -0.00002 -0.00004 -0.00011 -0.00015 104 2S 0.00003 -0.00008 -0.00010 -0.00015 -0.00035 105 2PX -0.00004 0.00003 0.00009 0.00013 0.00014 106 2PY 0.00000 -0.00001 -0.00007 -0.00005 0.00002 107 2PZ -0.00006 0.00000 0.00002 0.00020 0.00029 108 3S -0.00025 0.00071 0.00077 -0.00016 0.00023 109 3PX -0.00003 -0.00012 -0.00010 -0.00060 -0.00160 110 3PY -0.00036 0.00016 0.00001 0.00019 0.00098 111 3PZ 0.00052 -0.00031 -0.00057 -0.00026 -0.00039 112 4XX 0.00004 -0.00003 -0.00006 -0.00007 -0.00012 113 4YY 0.00001 -0.00001 -0.00005 -0.00011 -0.00012 114 4ZZ 0.00000 -0.00002 -0.00001 -0.00011 -0.00017 115 4XY 0.00000 -0.00001 0.00003 0.00001 -0.00006 116 4XZ 0.00003 -0.00001 -0.00003 0.00001 0.00000 117 4YZ 0.00001 -0.00001 0.00002 0.00004 -0.00004 118 14 H 1S 0.00010 -0.00005 -0.00008 -0.00003 -0.00016 119 2S -0.00047 -0.00004 0.00006 -0.00039 -0.00043 120 15 H 1S -0.00004 0.00000 0.00002 0.00004 0.00012 121 2S -0.00017 0.00009 0.00017 0.00051 0.00088 122 16 C 1S -0.00002 0.00001 -0.00004 -0.00011 0.00015 123 2S -0.00009 0.00002 -0.00010 -0.00016 0.00035 124 2PX 0.00003 -0.00004 0.00009 0.00013 -0.00014 125 2PY 0.00001 0.00000 0.00007 0.00005 0.00002 126 2PZ 0.00001 -0.00006 0.00002 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-0.00206 -0.01409 0.00255 0.00003 147 3PX -0.00034 -0.00037 -0.00090 0.00117 0.00001 148 3PY 0.00077 -0.00070 0.00000 0.00000 0.00010 149 3PZ 0.00031 0.00035 0.00027 -0.00089 -0.00001 150 4XX 0.00009 0.00010 -0.00870 0.00008 0.00000 151 4YY 0.00029 0.00032 -0.00878 -0.00001 0.00000 152 4ZZ 0.00008 0.00008 -0.00871 -0.00004 0.00000 153 4XY -0.00013 0.00012 0.00000 0.00000 0.00000 154 4XZ -0.00008 -0.00009 0.00003 -0.00022 0.00000 155 4YZ 0.00013 -0.00012 0.00000 0.00000 0.00002 156 20 H 1S 0.00008 0.00009 -0.00008 -0.00011 0.00000 157 2S 0.00015 0.00017 0.00274 0.00000 0.00000 158 21 H 1S 0.00012 0.00013 -0.00018 -0.00010 0.00000 159 2S 0.00007 0.00008 0.00246 0.00002 0.00000 160 22 O 1S -0.04989 0.99146 -0.00008 -0.00005 0.00016 161 2S -0.00122 0.02568 -0.00007 -0.00003 0.00050 162 2PX -0.00001 0.00020 0.00008 -0.00008 0.00004 163 2PY 0.00005 -0.00086 0.00000 -0.00003 -0.00003 164 2PZ 0.00002 -0.00014 -0.00006 0.00006 -0.00002 165 3S -0.00083 0.01303 0.00167 0.00076 -0.00465 166 3PX 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0.58746 68 2PY 0.75206 69 2PZ 0.65499 70 3S 0.50411 71 3PX 0.23754 72 3PY 0.17148 73 3PZ 0.27950 74 4XX -0.00693 75 4YY 0.00816 76 4ZZ -0.00343 77 4XY 0.01081 78 4XZ 0.01094 79 4YZ 0.01430 80 8 H 1S 0.53223 81 2S 0.29827 82 9 C 1S 1.99238 83 2S 0.70397 84 2PX 0.58749 85 2PY 0.75195 86 2PZ 0.65508 87 3S 0.50402 88 3PX 0.23763 89 3PY 0.17137 90 3PZ 0.27952 91 4XX -0.00694 92 4YY 0.00814 93 4ZZ -0.00342 94 4XY 0.01083 95 4XZ 0.01093 96 4YZ 0.01430 97 10 H 1S 0.53222 98 2S 0.29826 99 11 H 1S 0.53364 100 2S 0.33922 101 12 H 1S 0.53364 102 2S 0.33920 103 13 C 1S 1.99221 104 2S 0.68102 105 2PX 0.71911 106 2PY 0.68986 107 2PZ 0.69611 108 3S 0.58732 109 3PX 0.33866 110 3PY 0.26392 111 3PZ 0.28328 112 4XX 0.00486 113 4YY -0.00227 114 4ZZ -0.00063 115 4XY 0.00703 116 4XZ 0.00957 117 4YZ 0.00772 118 14 H 1S 0.52755 119 2S 0.32787 120 15 H 1S 0.52593 121 2S 0.33048 122 16 C 1S 1.99221 123 2S 0.68102 124 2PX 0.71911 125 2PY 0.68985 126 2PZ 0.69610 127 3S 0.58731 128 3PX 0.33866 129 3PY 0.26386 130 3PZ 0.28331 131 4XX 0.00486 132 4YY -0.00227 133 4ZZ -0.00064 134 4XY 0.00702 135 4XZ 0.00957 136 4YZ 0.00772 137 17 H 1S 0.52756 138 2S 0.32788 139 18 H 1S 0.52593 140 2S 0.33047 141 19 C 1S 1.99201 142 2S 0.71310 143 2PX 0.70864 144 2PY 0.51736 145 2PZ 0.73275 146 3S 0.47412 147 3PX 0.23610 148 3PY 0.10667 149 3PZ 0.25036 150 4XX 0.01193 151 4YY 0.00118 152 4ZZ 0.01379 153 4XY 0.01804 154 4XZ 0.00777 155 4YZ 0.01627 156 20 H 1S 0.53903 157 2S 0.31146 158 21 H 1S 0.53862 159 2S 0.30641 160 22 O 1S 1.99238 161 2S 0.89917 162 2PX 0.93243 163 2PY 0.94924 164 2PZ 1.01554 165 3S 1.02326 166 3PX 0.52035 167 3PY 0.56552 168 3PZ 0.58463 169 4XX 0.00086 170 4YY -0.00161 171 4ZZ -0.00654 172 4XY 0.00753 173 4XZ 0.00382 174 4YZ 0.00628 175 23 O 1S 1.99238 176 2S 0.89918 177 2PX 0.93244 178 2PY 0.94939 179 2PZ 1.01537 180 3S 1.02323 181 3PX 0.52035 182 3PY 0.56563 183 3PZ 0.58447 184 4XX 0.00085 185 4YY -0.00163 186 4ZZ -0.00653 187 4XY 0.00754 188 4XZ 0.00382 189 4YZ 0.00629 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.926926 0.511379 -0.044499 0.551078 0.368709 -0.050685 2 C 0.511379 5.029749 -0.023865 -0.044452 -0.053720 0.006256 3 C -0.044499 -0.023865 5.029576 0.511601 0.006255 -0.053720 4 C 0.551078 -0.044452 0.511601 4.926436 -0.050667 0.368701 5 H 0.368709 -0.053720 0.006255 -0.050667 0.622246 -0.007451 6 H -0.050685 0.006256 -0.053720 0.368701 -0.007451 0.622266 7 C -0.034551 0.159094 -0.011935 -0.032978 0.001181 -0.000001 8 H -0.006350 -0.031348 0.001795 0.002515 0.000555 0.000003 9 C -0.033036 -0.011952 0.158917 -0.034379 -0.000002 0.001182 10 H 0.002524 0.001794 -0.031266 -0.006344 0.000003 0.000552 11 H 0.007151 0.000205 0.363146 -0.041439 -0.000137 -0.007467 12 H -0.041429 0.363140 0.000207 0.007152 -0.007466 -0.000136 13 C -0.030728 -0.035353 0.375328 -0.021571 -0.000187 0.005458 14 H 0.000945 0.001749 -0.034004 0.003915 0.000016 -0.000192 15 H 0.002111 0.002053 -0.038350 -0.006108 0.000006 -0.000043 16 C -0.021547 0.375273 -0.035367 -0.030726 0.005457 -0.000188 17 H 0.003919 -0.034005 0.001755 0.000943 -0.000192 0.000016 18 H -0.006116 -0.038337 0.002045 0.002115 -0.000043 0.000006 19 C -0.000148 0.000315 0.000316 -0.000147 0.000000 0.000000 20 H -0.000070 0.000908 0.000905 -0.000069 0.000000 0.000000 21 H 0.000013 -0.000132 -0.000132 0.000013 0.000000 0.000000 22 O 0.001075 -0.021080 -0.000629 0.000992 -0.000032 0.000002 23 O 0.000995 -0.000632 -0.021051 0.001068 0.000002 -0.000032 7 8 9 10 11 12 1 C -0.034551 -0.006350 -0.033036 0.002524 0.007151 -0.041429 2 C 0.159094 -0.031348 -0.011952 0.001794 0.000205 0.363140 3 C -0.011935 0.001795 0.158917 -0.031266 0.363146 0.000207 4 C -0.032978 0.002515 -0.034379 -0.006344 -0.041439 0.007152 5 H 0.001181 0.000555 -0.000002 0.000003 -0.000137 -0.007466 6 H -0.000001 0.000003 0.001182 0.000552 -0.007467 -0.000136 7 C 4.956576 0.382451 0.453089 -0.039919 0.001864 -0.014283 8 H 0.382451 0.551298 -0.039914 -0.001041 -0.000048 -0.001375 9 C 0.453089 -0.039914 4.956469 0.382446 -0.014245 0.001872 10 H -0.039919 -0.001041 0.382446 0.551181 -0.001365 -0.000049 11 H 0.001864 -0.000048 -0.014245 -0.001365 0.610279 -0.000004 12 H -0.014283 -0.001375 0.001872 -0.000049 -0.000004 0.610285 13 C -0.018609 0.000291 -0.009613 0.001362 -0.050011 0.005444 14 H 0.001399 -0.000069 -0.012467 0.000686 -0.000702 -0.000175 15 H 0.000377 0.000006 0.002670 -0.000098 -0.000809 -0.000125 16 C -0.009675 0.001371 -0.018644 0.000292 0.005444 -0.050002 17 H -0.012440 0.000686 0.001399 -0.000069 -0.000175 -0.000702 18 H 0.002674 -0.000098 0.000377 0.000006 -0.000125 -0.000811 19 C -0.052128 0.005570 -0.052122 0.005572 -0.000093 -0.000094 20 H 0.005194 -0.000368 0.005201 -0.000367 0.000011 0.000011 21 H 0.003056 0.000111 0.003052 0.000111 0.000001 0.000001 22 O 0.209116 -0.037955 -0.032239 0.002415 -0.000023 0.001400 23 O -0.032253 0.002415 0.209180 -0.037949 0.001398 -0.000023 13 14 15 16 17 18 1 C -0.030728 0.000945 0.002111 -0.021547 0.003919 -0.006116 2 C -0.035353 0.001749 0.002053 0.375273 -0.034005 -0.038337 3 C 0.375328 -0.034004 -0.038350 -0.035367 0.001755 0.002045 4 C -0.021571 0.003915 -0.006108 -0.030726 0.000943 0.002115 5 H -0.000187 0.000016 0.000006 0.005457 -0.000192 -0.000043 6 H 0.005458 -0.000192 -0.000043 -0.000188 0.000016 0.000006 7 C -0.018609 0.001399 0.000377 -0.009675 -0.012440 0.002674 8 H 0.000291 -0.000069 0.000006 0.001371 0.000686 -0.000098 9 C -0.009613 -0.012467 0.002670 -0.018644 0.001399 0.000377 10 H 0.001362 0.000686 -0.000098 0.000292 -0.000069 0.000006 11 H -0.050011 -0.000702 -0.000809 0.005444 -0.000175 -0.000125 12 H 0.005444 -0.000175 -0.000125 -0.050002 -0.000702 -0.000811 13 C 5.061486 0.352009 0.372532 0.339172 -0.030482 -0.032915 14 H 0.352009 0.608694 -0.040777 -0.030476 -0.014023 0.004663 15 H 0.372532 -0.040777 0.604326 -0.032926 0.004661 -0.013181 16 C 0.339172 -0.030476 -0.032926 5.061535 0.352027 0.372518 17 H -0.030482 -0.014023 0.004661 0.352027 0.608675 -0.040765 18 H -0.032915 0.004663 -0.013181 0.372518 -0.040765 0.604305 19 C -0.000419 -0.000780 -0.000022 -0.000415 -0.000779 -0.000022 20 H 0.000559 -0.001635 0.000046 0.000554 -0.001631 0.000046 21 H 0.000097 0.000316 -0.000002 0.000098 0.000316 -0.000002 22 O 0.001084 -0.000046 -0.000035 -0.007173 0.016353 0.000098 23 O -0.007186 0.016375 0.000097 0.001091 -0.000047 -0.000035 19 20 21 22 23 1 C -0.000148 -0.000070 0.000013 0.001075 0.000995 2 C 0.000315 0.000908 -0.000132 -0.021080 -0.000632 3 C 0.000316 0.000905 -0.000132 -0.000629 -0.021051 4 C -0.000147 -0.000069 0.000013 0.000992 0.001068 5 H 0.000000 0.000000 0.000000 -0.000032 0.000002 6 H 0.000000 0.000000 0.000000 0.000002 -0.000032 7 C -0.052128 0.005194 0.003056 0.209116 -0.032253 8 H 0.005570 -0.000368 0.000111 -0.037955 0.002415 9 C -0.052122 0.005201 0.003052 -0.032239 0.209180 10 H 0.005572 -0.000367 0.000111 0.002415 -0.037949 11 H -0.000093 0.000011 0.000001 -0.000023 0.001398 12 H -0.000094 0.000011 0.000001 0.001400 -0.000023 13 C -0.000419 0.000559 0.000097 0.001084 -0.007186 14 H -0.000780 -0.001635 0.000316 -0.000046 0.016375 15 H -0.000022 0.000046 -0.000002 -0.000035 0.000097 16 C -0.000415 0.000554 0.000098 -0.007173 0.001091 17 H -0.000779 -0.001631 0.000316 0.016353 -0.000047 18 H -0.000022 0.000046 -0.000002 0.000098 -0.000035 19 C 4.680544 0.357240 0.364815 0.246449 0.246414 20 H 0.357240 0.641440 -0.062048 -0.047716 -0.047714 21 H 0.364815 -0.062048 0.610431 -0.037541 -0.037534 22 O 0.246449 -0.047716 -0.037541 8.238574 -0.040233 23 O 0.246414 -0.047714 -0.037534 -0.040233 8.238438 Mulliken charges: 1 1 C -0.107665 2 C -0.157036 3 C -0.157028 4 C -0.107648 5 H 0.115468 6 H 0.115475 7 C 0.082701 8 H 0.169499 9 C 0.082761 10 H 0.169520 11 H 0.127143 12 H 0.127164 13 C -0.277746 14 H 0.144578 15 H 0.143591 16 C -0.277692 17 H 0.144560 18 H 0.143596 19 C 0.199935 20 H 0.149503 21 H 0.154961 22 O -0.492856 23 O -0.492784 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007802 2 C -0.029872 3 C -0.029885 4 C 0.007827 7 C 0.252200 9 C 0.252281 13 C 0.010423 16 C 0.010463 19 C 0.504400 22 O -0.492856 23 O -0.492784 APT charges: 1 1 C -0.484393 2 C -0.593084 3 C -0.592991 4 C -0.484189 5 H 0.584542 6 H 0.584571 7 C -0.365240 8 H 0.518026 9 C -0.365180 10 H 0.517974 11 H 0.460254 12 H 0.460245 13 C -0.861184 14 H 0.334862 15 H 0.546188 16 C -0.861171 17 H 0.334957 18 H 0.546151 19 C -0.539940 20 H 0.320105 21 H 0.630482 22 O -0.345560 23 O -0.345426 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.100149 2 C -0.132838 3 C -0.132736 4 C 0.100381 7 C 0.152786 9 C 0.152794 13 C 0.019866 16 C 0.019937 19 C 0.410647 22 O -0.345560 23 O -0.345426 Electronic spatial extent (au): = 1390.8445 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3104 Y= -0.0003 Z= -0.2099 Tot= 0.3747 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8581 YY= -66.1583 ZZ= -61.7266 XY= 0.0015 XZ= -2.6000 YZ= -0.0027 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2771 YY= -1.5773 ZZ= 2.8544 XY= 0.0015 XZ= -2.6000 YZ= -0.0027 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -34.8782 YYY= 0.0085 ZZZ= -2.9485 XYY= 5.2687 XXY= -0.0116 XXZ= 1.4963 XZZ= -3.9421 YZZ= -0.0042 YYZ= -5.0897 XYZ= 0.0069 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -927.5940 YYYY= -454.7209 ZZZZ= -407.1618 XXXY= 0.0209 XXXZ= -19.5250 YYYX= -0.0036 YYYZ= -0.0031 ZZZX= 0.3674 ZZZY= 0.0164 XXYY= -253.5483 XXZZ= -216.4253 YYZZ= -137.9540 XXYZ= -0.0119 YYXZ= -3.5002 ZZXY= -0.0039 N-N= 6.604905463425D+02 E-N=-2.486035561337D+03 KE= 4.958096962237D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.170445 29.026890 2 O -19.170409 29.026909 3 O -10.293253 15.889668 4 O -10.241224 15.882507 5 O -10.240696 15.893943 6 O -10.188201 15.890628 7 O -10.188167 15.885852 8 O -10.180504 15.882655 9 O -10.180307 15.889292 10 O -10.166785 15.876195 11 O -10.166273 15.886099 12 O -1.088061 2.283552 13 O -0.999373 2.767634 14 O -0.835080 1.394743 15 O -0.760558 1.677566 16 O -0.734133 1.497486 17 O -0.732316 1.513737 18 O -0.641315 1.900783 19 O -0.612368 1.610661 20 O -0.599432 1.542594 21 O -0.587116 1.401511 22 O -0.527538 1.247184 23 O -0.511438 1.103890 24 O -0.493563 1.049477 25 O -0.470939 1.359476 26 O -0.443156 1.028014 27 O -0.442928 1.608556 28 O -0.434988 1.689921 29 O -0.406484 1.392605 30 O -0.399572 1.219069 31 O -0.388385 1.811866 32 O -0.385865 1.223455 33 O -0.372173 1.422516 34 O -0.355785 1.384827 35 O -0.347153 2.474228 36 O -0.324458 1.482134 37 O -0.317518 1.405667 38 O -0.313648 1.774192 39 O -0.279437 1.502740 40 O -0.202590 1.352002 41 O -0.183863 1.752123 42 V 0.000696 1.510576 43 V 0.017766 1.637770 44 V 0.080535 0.954717 45 V 0.107049 1.041114 46 V 0.113931 1.991237 47 V 0.120993 0.961868 48 V 0.125963 1.514467 49 V 0.132775 1.334391 50 V 0.144503 1.273548 51 V 0.146395 1.254354 52 V 0.164464 1.924821 53 V 0.168391 1.646537 54 V 0.175842 1.299115 55 V 0.191587 1.262897 56 V 0.192280 1.997805 57 V 0.203073 1.233131 58 V 0.228740 1.229094 59 V 0.235382 1.167277 60 V 0.242940 1.427011 61 V 0.252973 1.464692 62 V 0.309560 1.689334 63 V 0.313898 1.507942 64 V 0.327913 1.919600 65 V 0.358517 2.544767 66 V 0.437489 1.981509 67 V 0.471549 1.808686 68 V 0.475960 1.813530 69 V 0.493237 1.677158 70 V 0.513313 2.067186 71 V 0.522681 1.954794 72 V 0.542362 2.476147 73 V 0.544426 1.921153 74 V 0.552828 1.951760 75 V 0.561816 2.276746 76 V 0.574682 2.142114 77 V 0.605498 2.269843 78 V 0.619005 1.980654 79 V 0.636777 1.989864 80 V 0.646217 2.490468 81 V 0.677817 2.473581 82 V 0.688272 2.500620 83 V 0.708621 2.479208 84 V 0.722641 2.480809 85 V 0.745080 2.569244 86 V 0.771336 2.526184 87 V 0.778570 2.228754 88 V 0.801064 2.668496 89 V 0.807657 2.458606 90 V 0.816131 2.575947 91 V 0.834051 2.514324 92 V 0.850856 2.703404 93 V 0.851673 2.261606 94 V 0.856995 2.778583 95 V 0.881780 2.805746 96 V 0.882699 2.626972 97 V 0.888650 2.728172 98 V 0.893925 2.460770 99 V 0.896004 2.577702 100 V 0.913977 2.683420 101 V 0.924736 2.584066 102 V 0.941915 2.582384 103 V 0.952619 2.695613 104 V 1.007905 2.239723 105 V 1.014871 2.432123 106 V 1.026759 2.835841 107 V 1.038001 2.336595 108 V 1.097702 3.175770 109 V 1.098678 2.941637 110 V 1.129616 2.461357 111 V 1.187415 2.702748 112 V 1.188667 3.036164 113 V 1.223273 2.411748 114 V 1.236800 2.496309 115 V 1.281799 2.619709 116 V 1.292358 2.575483 117 V 1.378433 2.658727 118 V 1.379545 2.833407 119 V 1.428266 2.612133 120 V 1.444445 2.590192 121 V 1.451094 2.633034 122 V 1.482597 2.611958 123 V 1.502770 2.854162 124 V 1.518730 2.815135 125 V 1.531064 2.760466 126 V 1.622078 2.793387 127 V 1.647002 2.764920 128 V 1.665586 2.877661 129 V 1.713821 2.911115 130 V 1.736628 2.905690 131 V 1.771990 2.929554 132 V 1.775601 3.074971 133 V 1.795618 3.099131 134 V 1.855954 3.224079 135 V 1.862813 3.107694 136 V 1.899415 3.317631 137 V 1.915569 3.229596 138 V 1.931427 3.860063 139 V 1.969229 3.391151 140 V 1.987782 3.402638 141 V 1.993918 3.617593 142 V 2.005320 3.415268 143 V 2.027606 3.666217 144 V 2.032424 3.533192 145 V 2.057418 3.452254 146 V 2.104224 3.471114 147 V 2.128629 3.540709 148 V 2.158667 3.709376 149 V 2.163865 3.696193 150 V 2.217991 3.479122 151 V 2.240126 3.497889 152 V 2.258228 3.596274 153 V 2.270199 3.523020 154 V 2.304390 3.965284 155 V 2.314249 3.629430 156 V 2.320774 3.612372 157 V 2.385416 3.744672 158 V 2.409870 3.826135 159 V 2.411508 3.714476 160 V 2.445109 3.898461 161 V 2.457703 3.856381 162 V 2.484145 3.901149 163 V 2.525477 3.951617 164 V 2.547615 4.029825 165 V 2.595648 4.300180 166 V 2.629260 4.423205 167 V 2.673326 4.227715 168 V 2.691295 4.251004 169 V 2.698598 4.367811 170 V 2.704133 4.335295 171 V 2.737009 4.261383 172 V 2.756565 4.301704 173 V 2.834062 4.416024 174 V 2.849212 4.641245 175 V 2.859932 4.635385 176 V 2.945439 4.770711 177 V 3.118587 4.888360 178 V 3.142468 4.867327 179 V 4.014562 10.856405 180 V 4.145388 10.684752 181 V 4.149642 10.153455 182 V 4.251735 10.325705 183 V 4.276320 10.302688 184 V 4.373815 10.564819 185 V 4.412402 10.414772 186 V 4.467978 10.422164 187 V 4.512058 10.458653 188 V 4.677862 10.784071 189 V 4.941007 11.865069 Total kinetic energy from orbitals= 4.958096962237D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 194.505 0.017 175.158 -1.204 0.005 128.432 Calling FoFJK, ICntrl= 100147 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 0.018807241 -0.018675498 0.000422401 2 6 -0.019774016 -0.001072292 -0.006998085 3 6 -0.019794842 0.001070174 -0.006981735 4 6 0.018784679 0.018710357 0.000413436 5 1 -0.000357140 0.000825575 -0.002246827 6 1 -0.000360180 -0.000822502 -0.002240719 7 6 -0.001383660 0.021218714 0.022354846 8 1 -0.003593008 -0.005361766 -0.009544382 9 6 -0.001384244 -0.021238349 0.022360527 10 1 -0.003585809 0.005357295 -0.009561645 11 1 0.004464934 -0.000257157 0.000197644 12 1 0.004465691 0.000242648 0.000197555 13 6 -0.000900116 -0.008990631 0.012514776 14 1 0.008479889 0.000239850 -0.003079481 15 1 -0.004646535 0.001709066 -0.004545552 16 6 -0.000892545 0.008979872 0.012528016 17 1 0.008479104 -0.000237434 -0.003086403 18 1 -0.004648200 -0.001706718 -0.004551778 19 6 0.021045222 0.000020001 -0.021538774 20 1 -0.007445391 -0.000000376 -0.001865103 21 1 -0.000680259 -0.000007431 0.008314701 22 8 -0.007531506 -0.017455874 -0.001539036 23 8 -0.007549310 0.017452476 -0.001524384 ------------------------------------------------------------------- Cartesian Forces: Max 0.022360527 RMS 0.010075098 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015356368 RMS 0.003646929 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04346 0.00053 0.00056 0.00208 0.00370 Eigenvalues --- 0.00736 0.01351 0.01369 0.01493 0.01590 Eigenvalues --- 0.01863 0.01977 0.02291 0.02366 0.02510 Eigenvalues --- 0.02912 0.03108 0.03317 0.03320 0.03726 Eigenvalues --- 0.04193 0.04291 0.04731 0.05019 0.05281 Eigenvalues --- 0.05302 0.05453 0.05785 0.06217 0.06466 Eigenvalues --- 0.08243 0.08438 0.08849 0.09479 0.11214 Eigenvalues --- 0.11795 0.12189 0.12734 0.15493 0.16234 Eigenvalues --- 0.16924 0.18888 0.23095 0.23915 0.25540 Eigenvalues --- 0.26081 0.27579 0.28273 0.29850 0.30386 Eigenvalues --- 0.31019 0.32080 0.33256 0.33971 0.35161 Eigenvalues --- 0.35181 0.36042 0.36145 0.38803 0.38927 Eigenvalues --- 0.40732 0.41001 0.43354 Eigenvectors required to have negative eigenvalues: R4 R8 D58 D60 D63 1 -0.55226 -0.55183 0.18648 -0.18646 -0.13888 D67 R13 D56 D54 D6 1 0.13877 0.13837 0.11766 -0.11761 0.11477 RFO step: Lambda0=4.412272550D-03 Lambda=-1.42396440D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.697 Iteration 1 RMS(Cart)= 0.03193418 RMS(Int)= 0.00050486 Iteration 2 RMS(Cart)= 0.00052669 RMS(Int)= 0.00021478 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00021478 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62790 0.01534 0.00000 -0.00353 -0.00378 2.62412 R2 2.65767 -0.01365 0.00000 -0.00171 -0.00223 2.65543 R3 2.05100 0.00172 0.00000 0.00360 0.00360 2.05460 R4 4.05165 0.00083 0.00000 0.17523 0.17539 4.22704 R5 2.05905 -0.00043 0.00000 -0.00089 -0.00089 2.05817 R6 2.84871 0.00303 0.00000 0.00831 0.00844 2.85715 R7 2.62775 0.01536 0.00000 -0.00347 -0.00372 2.62403 R8 4.05410 0.00082 0.00000 0.17488 0.17504 4.22915 R9 2.05900 -0.00042 0.00000 -0.00085 -0.00085 2.05815 R10 2.84862 0.00303 0.00000 0.00833 0.00846 2.85708 R11 2.05103 0.00171 0.00000 0.00358 0.00358 2.05461 R12 2.02853 0.00227 0.00000 0.00376 0.00376 2.03229 R13 2.64709 0.00406 0.00000 -0.01751 -0.01696 2.63014 R14 2.66914 -0.00857 0.00000 -0.02617 -0.02636 2.64277 R15 2.02843 0.00229 0.00000 0.00381 0.00381 2.03224 R16 2.66894 -0.00857 0.00000 -0.02612 -0.02631 2.64263 R17 2.09492 -0.00748 0.00000 -0.01617 -0.01602 2.07890 R18 2.09784 -0.00669 0.00000 -0.01457 -0.01457 2.08327 R19 2.91198 0.00339 0.00000 0.02079 0.02072 2.93269 R20 4.29282 0.00202 0.00000 0.05763 0.05769 4.35052 R21 2.09492 -0.00748 0.00000 -0.01618 -0.01603 2.07889 R22 2.09784 -0.00670 0.00000 -0.01458 -0.01458 2.08326 R23 4.29266 0.00203 0.00000 0.05766 0.05772 4.35038 R24 2.07414 -0.00235 0.00000 -0.00118 -0.00145 2.07269 R25 2.07529 -0.00198 0.00000 0.00039 0.00039 2.07568 R26 2.74456 -0.01322 0.00000 -0.03750 -0.03755 2.70701 R27 2.74462 -0.01322 0.00000 -0.03751 -0.03756 2.70706 A1 2.05849 -0.00023 0.00000 0.00586 0.00563 2.06412 A2 2.11459 -0.00009 0.00000 -0.00850 -0.00858 2.10601 A3 2.09695 -0.00005 0.00000 -0.00218 -0.00234 2.09461 A4 1.66908 0.00670 0.00000 0.03136 0.03113 1.70021 A5 2.10636 -0.00135 0.00000 -0.01240 -0.01281 2.09355 A6 2.09758 -0.00051 0.00000 0.00063 0.00113 2.09872 A7 1.71094 0.00004 0.00000 0.00497 0.00548 1.71642 A8 1.69737 -0.00310 0.00000 -0.03403 -0.03409 1.66327 A9 2.00360 0.00024 0.00000 0.01009 0.01004 2.01363 A10 1.66864 0.00670 0.00000 0.03141 0.03118 1.69982 A11 2.10644 -0.00134 0.00000 -0.01241 -0.01283 2.09361 A12 2.09781 -0.00051 0.00000 0.00060 0.00110 2.09891 A13 1.71100 0.00003 0.00000 0.00503 0.00553 1.71653 A14 1.69678 -0.00310 0.00000 -0.03395 -0.03402 1.66277 A15 2.00369 0.00024 0.00000 0.01007 0.01002 2.01371 A16 2.05858 -0.00022 0.00000 0.00587 0.00564 2.06421 A17 2.09690 -0.00005 0.00000 -0.00216 -0.00232 2.09458 A18 2.11457 -0.00009 0.00000 -0.00851 -0.00860 2.10597 A19 1.53322 0.00302 0.00000 0.00496 0.00429 1.53751 A20 1.88108 -0.00063 0.00000 -0.00871 -0.00865 1.87243 A21 1.79110 0.00539 0.00000 0.01997 0.01982 1.81092 A22 2.30100 -0.00510 0.00000 -0.03759 -0.03738 2.26362 A23 1.94094 0.00390 0.00000 0.03389 0.03379 1.97473 A24 1.90595 -0.00243 0.00000 -0.00155 -0.00171 1.90424 A25 1.88071 -0.00064 0.00000 -0.00867 -0.00862 1.87209 A26 1.53251 0.00303 0.00000 0.00507 0.00441 1.53692 A27 1.79096 0.00538 0.00000 0.02003 0.01988 1.81084 A28 2.30141 -0.00510 0.00000 -0.03769 -0.03748 2.26393 A29 1.90609 -0.00242 0.00000 -0.00157 -0.00173 1.90436 A30 1.94109 0.00391 0.00000 0.03390 0.03380 1.97489 A31 1.91814 -0.00015 0.00000 0.00340 0.00379 1.92193 A32 1.88378 0.00038 0.00000 -0.00508 -0.00512 1.87866 A33 1.96889 -0.00116 0.00000 -0.00096 -0.00133 1.96757 A34 1.84596 -0.00035 0.00000 -0.00172 -0.00184 1.84412 A35 1.93014 0.00093 0.00000 0.00725 0.00707 1.93721 A36 1.91228 0.00039 0.00000 -0.00330 -0.00302 1.90926 A37 2.14682 -0.00066 0.00000 0.00470 0.00483 2.15166 A38 1.96888 -0.00115 0.00000 -0.00094 -0.00130 1.96758 A39 1.91819 -0.00015 0.00000 0.00341 0.00380 1.92199 A40 1.88372 0.00037 0.00000 -0.00511 -0.00515 1.87857 A41 1.93016 0.00092 0.00000 0.00722 0.00703 1.93719 A42 1.91228 0.00040 0.00000 -0.00329 -0.00301 1.90927 A43 1.84597 -0.00035 0.00000 -0.00170 -0.00183 1.84414 A44 2.14670 -0.00066 0.00000 0.00473 0.00486 2.15156 A45 2.02278 -0.00536 0.00000 -0.05675 -0.05655 1.96623 A46 1.89793 -0.00031 0.00000 0.00779 0.00755 1.90548 A47 1.89787 -0.00031 0.00000 0.00781 0.00757 1.90544 A48 1.88853 0.00115 0.00000 0.01771 0.01735 1.90588 A49 1.88854 0.00115 0.00000 0.01769 0.01733 1.90587 A50 1.86181 0.00452 0.00000 0.01074 0.01080 1.87262 A51 1.07222 -0.00008 0.00000 -0.00572 -0.00590 1.06631 A52 1.81166 -0.00010 0.00000 -0.00098 -0.00100 1.81067 A53 1.81183 -0.00010 0.00000 -0.00098 -0.00100 1.81084 A54 1.87450 0.00012 0.00000 -0.00450 -0.00450 1.87000 A55 1.87449 0.00011 0.00000 -0.00451 -0.00451 1.86998 D1 -1.16024 0.00334 0.00000 0.01126 0.01156 -1.14868 D2 -2.95463 -0.00061 0.00000 -0.01151 -0.01121 -2.96584 D3 0.61609 0.00369 0.00000 -0.00941 -0.00923 0.60686 D4 1.80794 0.00098 0.00000 -0.02035 -0.02021 1.78773 D5 0.01356 -0.00297 0.00000 -0.04312 -0.04299 -0.02943 D6 -2.69891 0.00133 0.00000 -0.04102 -0.04101 -2.73992 D7 -0.00020 0.00000 0.00000 0.00002 0.00002 -0.00018 D8 2.96991 -0.00234 0.00000 -0.03189 -0.03216 2.93775 D9 -2.97020 0.00234 0.00000 0.03197 0.03223 -2.93797 D10 -0.00010 0.00000 0.00000 0.00006 0.00006 -0.00004 D11 -1.31382 0.00195 0.00000 0.02336 0.02343 -1.29040 D12 1.01695 -0.00248 0.00000 -0.01742 -0.01717 0.99978 D13 3.02756 -0.00298 0.00000 -0.01345 -0.01351 3.01405 D14 0.81769 0.00210 0.00000 0.01877 0.01890 0.83658 D15 -3.13472 -0.00233 0.00000 -0.02201 -0.02170 3.12676 D16 -1.12412 -0.00283 0.00000 -0.01804 -0.01804 -1.14215 D17 2.84958 0.00168 0.00000 0.02273 0.02294 2.87252 D18 -1.10282 -0.00276 0.00000 -0.01806 -0.01766 -1.12049 D19 0.90778 -0.00326 0.00000 -0.01409 -0.01400 0.89378 D20 -0.58708 -0.00323 0.00000 0.01118 0.01100 -0.57609 D21 -2.74987 -0.00349 0.00000 -0.00010 -0.00011 -2.74998 D22 1.52811 -0.00320 0.00000 0.00294 0.00290 1.53101 D23 1.17329 0.00265 0.00000 0.02741 0.02698 1.20027 D24 -0.98950 0.00239 0.00000 0.01613 0.01588 -0.97363 D25 -2.99470 0.00268 0.00000 0.01916 0.01888 -2.97582 D26 2.95966 0.00120 0.00000 0.01830 0.01815 2.97781 D27 0.79687 0.00093 0.00000 0.00702 0.00705 0.80392 D28 -1.20833 0.00122 0.00000 0.01006 0.01005 -1.19828 D29 1.15987 -0.00333 0.00000 -0.01118 -0.01149 1.14838 D30 -1.80841 -0.00098 0.00000 0.02039 0.02024 -1.78817 D31 2.95406 0.00061 0.00000 0.01168 0.01138 2.96544 D32 -0.01422 0.00297 0.00000 0.04325 0.04312 0.02889 D33 -0.61555 -0.00369 0.00000 0.00937 0.00919 -0.60636 D34 2.69935 -0.00133 0.00000 0.04094 0.04092 2.74027 D35 -1.01686 0.00249 0.00000 0.01745 0.01720 -0.99966 D36 1.31398 -0.00195 0.00000 -0.02337 -0.02343 1.29055 D37 -3.02741 0.00299 0.00000 0.01347 0.01352 -3.01389 D38 3.13482 0.00234 0.00000 0.02204 0.02173 -3.12663 D39 -0.81752 -0.00210 0.00000 -0.01878 -0.01890 -0.83642 D40 1.12427 0.00284 0.00000 0.01806 0.01806 1.14233 D41 1.10294 0.00276 0.00000 0.01808 0.01768 1.12062 D42 -2.84940 -0.00168 0.00000 -0.02275 -0.02295 -2.87235 D43 -0.90761 0.00326 0.00000 0.01409 0.01400 -0.89360 D44 2.74892 0.00349 0.00000 0.00017 0.00018 2.74910 D45 -1.52906 0.00320 0.00000 -0.00287 -0.00284 -1.53190 D46 0.58619 0.00322 0.00000 -0.01113 -0.01094 0.57524 D47 0.98937 -0.00239 0.00000 -0.01615 -0.01590 0.97348 D48 2.99458 -0.00268 0.00000 -0.01920 -0.01892 2.97566 D49 -1.17336 -0.00266 0.00000 -0.02745 -0.02702 -1.20038 D50 -0.79679 -0.00093 0.00000 -0.00713 -0.00716 -0.80395 D51 1.20842 -0.00122 0.00000 -0.01018 -0.01018 1.19824 D52 -2.95952 -0.00120 0.00000 -0.01843 -0.01828 -2.97781 D53 -0.00004 0.00000 0.00000 0.00001 0.00000 -0.00004 D54 -1.80597 -0.00097 0.00000 0.02182 0.02151 -1.78446 D55 1.93305 0.00479 0.00000 0.01822 0.01797 1.95102 D56 1.80706 0.00097 0.00000 -0.02200 -0.02169 1.78536 D57 0.00113 0.00000 0.00000 -0.00019 -0.00019 0.00094 D58 -2.54304 0.00576 0.00000 -0.00379 -0.00373 -2.54677 D59 -1.93341 -0.00479 0.00000 -0.01814 -0.01788 -1.95130 D60 2.54384 -0.00576 0.00000 0.00368 0.00362 2.54746 D61 -0.00032 0.00000 0.00000 0.00008 0.00008 -0.00024 D62 -1.95644 -0.00009 0.00000 0.01345 0.01342 -1.94302 D63 2.71033 -0.00651 0.00000 -0.00815 -0.00840 2.70193 D64 0.03607 0.00082 0.00000 0.01260 0.01251 0.04858 D65 1.95652 0.00008 0.00000 -0.01352 -0.01349 1.94303 D66 -0.03556 -0.00082 0.00000 -0.01272 -0.01264 -0.04819 D67 -2.71105 0.00650 0.00000 0.00823 0.00848 -2.70257 D68 -1.72229 0.00041 0.00000 -0.02534 -0.02536 -1.74765 D69 2.53176 0.00023 0.00000 -0.02012 -0.02022 2.51154 D70 0.46283 -0.00052 0.00000 -0.01900 -0.01926 0.44358 D71 0.00052 0.00000 0.00000 -0.00004 -0.00004 0.00048 D72 2.15669 -0.00034 0.00000 0.00918 0.00933 2.16602 D73 -2.09836 0.00001 0.00000 0.00934 0.00939 -2.08897 D74 -2.15558 0.00033 0.00000 -0.00925 -0.00940 -2.16498 D75 0.00059 0.00000 0.00000 -0.00003 -0.00003 0.00056 D76 2.02872 0.00034 0.00000 0.00013 0.00003 2.02875 D77 2.09949 -0.00001 0.00000 -0.00941 -0.00946 2.09003 D78 -2.02752 -0.00034 0.00000 -0.00020 -0.00009 -2.02762 D79 0.00061 0.00000 0.00000 -0.00003 -0.00003 0.00058 D80 -0.50803 0.00079 0.00000 0.02368 0.02381 -0.48422 D81 1.20942 0.00071 0.00000 0.02210 0.02219 1.23162 D82 1.72137 -0.00040 0.00000 0.02541 0.02543 1.74680 D83 -0.46379 0.00052 0.00000 0.01906 0.01931 -0.44447 D84 -2.53272 -0.00023 0.00000 0.02018 0.02027 -2.51245 D85 0.50844 -0.00079 0.00000 -0.02369 -0.02382 0.48462 D86 -1.20874 -0.00071 0.00000 -0.02210 -0.02220 -1.23093 D87 2.58765 0.00006 0.00000 0.00314 0.00323 2.59088 D88 -2.58778 -0.00006 0.00000 -0.00311 -0.00321 -2.59099 D89 -1.56439 -0.00246 0.00000 -0.00745 -0.00740 -1.57179 D90 -0.45663 -0.00257 0.00000 -0.01370 -0.01385 -0.47047 D91 0.45653 0.00257 0.00000 0.01373 0.01388 0.47041 D92 1.56429 0.00246 0.00000 0.00748 0.00743 1.57172 D93 1.98730 0.00038 0.00000 -0.00159 -0.00168 1.98563 D94 -2.08519 -0.00575 0.00000 -0.05535 -0.05567 -2.14086 D95 -0.05675 -0.00152 0.00000 -0.02046 -0.02050 -0.07725 D96 -1.98754 -0.00038 0.00000 0.00165 0.00174 -1.98580 D97 2.08499 0.00575 0.00000 0.05541 0.05573 2.14072 D98 0.05656 0.00152 0.00000 0.02051 0.02054 0.07711 Item Value Threshold Converged? Maximum Force 0.015356 0.000450 NO RMS Force 0.003647 0.000300 NO Maximum Displacement 0.121746 0.001800 NO RMS Displacement 0.031937 0.001200 NO Predicted change in Energy=-4.940862D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.072229 0.703374 -0.677607 2 6 0 1.134641 1.360253 0.108346 3 6 0 1.135859 -1.360214 0.107177 4 6 0 2.072746 -0.701820 -0.678261 5 1 0 2.656234 1.247758 -1.415638 6 1 0 2.657136 -1.245063 -1.416840 7 6 0 -0.689586 0.696397 -1.002965 8 1 0 -0.419606 1.383810 -1.784727 9 6 0 -0.689548 -0.695411 -1.003871 10 1 0 -0.418875 -1.382031 -1.786049 11 1 0 1.000179 -2.436010 0.004967 12 1 0 0.998415 2.436110 0.007398 13 6 0 0.710167 -0.776726 1.435401 14 1 0 -0.275531 -1.171222 1.723508 15 1 0 1.412886 -1.143017 2.201783 16 6 0 0.709833 0.775188 1.436200 17 1 0 -0.275877 1.168945 1.725263 18 1 0 1.412833 1.140997 2.202548 19 6 0 -2.384235 -0.000521 0.350284 20 1 0 -2.237434 -0.001143 1.437237 21 1 0 -3.445382 -0.000528 0.066645 22 8 0 -1.746887 1.153581 -0.209941 23 8 0 -1.746528 -1.153822 -0.211261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388627 0.000000 3 C 2.398138 2.720467 0.000000 4 C 1.405195 2.398111 1.388578 0.000000 5 H 1.087247 2.156485 3.381127 2.164495 0.000000 6 H 2.164483 3.381102 2.156425 1.087255 2.492821 7 C 2.780923 2.236855 2.965521 3.113025 3.415964 8 H 2.810329 2.449482 3.678102 3.433065 3.100891 9 C 3.112951 2.964868 2.237968 2.781426 3.890978 10 H 3.432661 3.677263 2.449893 2.810348 4.063162 11 H 3.386876 3.800049 1.089125 2.150491 4.281446 12 H 2.150507 1.089135 3.800121 3.386875 2.487082 13 C 2.917312 2.551065 1.511904 2.515909 4.001766 14 H 3.845964 3.317484 2.154128 3.391642 4.929599 15 H 3.483501 3.275097 2.123981 2.987427 4.510815 16 C 2.515841 1.511939 2.551027 2.917195 3.484936 17 H 3.391776 2.154201 3.317808 3.846131 4.297528 18 H 2.986906 2.123946 3.274653 3.482890 3.827364 19 C 4.627321 3.780572 3.781392 4.627570 5.484798 20 H 4.852020 3.871723 3.872369 4.852208 5.800571 21 H 5.611900 4.778082 4.778929 5.612168 6.401960 22 O 3.873894 2.906411 3.837963 4.272170 4.566185 23 O 4.271951 3.837168 2.907260 3.874177 5.157754 6 7 8 9 10 6 H 0.000000 7 C 3.891158 0.000000 8 H 4.063576 1.075443 0.000000 9 C 3.416571 1.391808 2.237356 0.000000 10 H 3.101116 2.237492 2.765842 1.075414 0.000000 11 H 2.487045 3.699082 4.450821 2.627283 2.516411 12 H 4.281453 2.626173 2.515915 3.698419 4.450097 13 C 3.485011 3.174119 4.039001 2.813515 3.466825 14 H 4.297415 3.330630 4.342425 2.799358 3.518804 15 H 3.827924 4.251381 5.063115 3.859637 4.394915 16 C 4.001654 2.813202 3.467048 3.174094 4.038622 17 H 4.929788 2.799587 3.519496 3.330934 4.342493 18 H 4.510159 3.859165 4.394901 4.251297 5.062582 19 C 5.485165 2.277896 3.214718 2.277843 3.214830 20 H 5.800853 2.972705 3.950144 2.972703 3.950137 21 H 6.402369 3.037134 3.807793 3.037020 3.807988 22 O 5.158054 1.398495 2.072349 2.273117 3.267578 23 O 4.566618 2.273155 3.267429 1.398420 2.072366 11 12 13 14 15 11 H 0.000000 12 H 4.872120 0.000000 13 C 2.209858 3.527689 0.000000 14 H 2.486063 4.192948 1.100107 0.000000 15 H 2.582277 4.218679 1.102417 1.755077 0.000000 16 C 3.527679 2.209845 1.551914 2.200454 2.181722 17 H 4.193261 2.486079 2.200441 2.340167 2.902440 18 H 4.218367 2.582197 2.181723 2.902828 2.284014 19 C 4.183910 4.182949 3.369763 2.775413 4.376240 20 H 4.296755 4.295970 3.047931 2.302194 3.900415 21 H 5.069358 5.068338 4.443486 3.763466 5.428339 22 O 4.525232 3.037894 3.531339 3.362711 4.590745 23 O 3.038941 4.524393 2.981452 2.430529 3.975525 16 17 18 19 20 16 C 0.000000 17 H 1.100103 0.000000 18 H 1.102414 1.755086 0.000000 19 C 3.369599 2.775499 4.376263 0.000000 20 H 3.047798 2.302123 3.900595 1.096822 0.000000 21 H 4.443335 3.763568 5.428390 1.098400 1.826926 22 O 2.981348 2.430869 3.975437 1.432486 2.070560 23 O 3.531136 3.362765 4.590669 1.432517 2.070556 21 22 23 21 H 0.000000 22 O 2.072041 0.000000 23 O 2.072058 2.307404 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 2.067769 0.703253 -0.708018 2 6 0 1.141611 1.360216 0.091303 3 6 0 1.142706 -1.360250 0.090281 4 6 0 2.068221 -0.701942 -0.708595 5 1 0 2.641115 1.247569 -1.454409 6 1 0 2.641903 -1.245252 -1.455472 7 6 0 -0.698443 0.696367 -0.993605 8 1 0 -0.439711 1.383722 -1.779212 9 6 0 -0.698472 -0.695441 -0.994428 10 1 0 -0.439107 -1.382120 -1.780378 11 1 0 1.005528 -2.436047 -0.009900 12 1 0 1.003989 2.436072 -0.007739 13 6 0 0.736192 -0.776666 1.424458 14 1 0 -0.245275 -1.171105 1.726741 15 1 0 1.449850 -1.142939 2.180672 16 6 0 0.735930 0.775248 1.425167 17 1 0 -0.245504 1.169062 1.728359 18 1 0 1.449898 1.141075 2.181299 19 6 0 -2.373473 -0.000403 0.383928 20 1 0 -2.211047 -0.000965 1.468656 21 1 0 -3.438591 -0.000384 0.115587 22 8 0 -1.744206 1.153641 -0.185479 23 8 0 -1.743956 -1.153763 -0.186664 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9063110 1.0592051 0.9899564 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 656.2978087844 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= 8.95D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 2 - exo - real\start from product\TS_berny_dft.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.000030 -0.006230 0.000019 Ang= 0.71 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=164757868. 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) = -500.486808937 A.U. after 13 cycles NFock= 13 Conv=0.49D-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 0.008271000 -0.006039100 0.001196566 2 6 -0.008617644 -0.000576445 -0.003654312 3 6 -0.008632189 0.000580532 -0.003654544 4 6 0.008262282 0.006049982 0.001193766 5 1 -0.000584648 0.000241175 -0.001147569 6 1 -0.000585157 -0.000240264 -0.001144898 7 6 0.000794080 0.009541387 0.009102358 8 1 -0.001630388 -0.002786919 -0.004242692 9 6 0.000805878 -0.009553270 0.009111096 10 1 -0.001633386 0.002787202 -0.004249337 11 1 0.002387504 -0.000226167 0.000480394 12 1 0.002385166 0.000221214 0.000479350 13 6 0.000203107 -0.002876626 0.004841622 14 1 0.003321193 -0.000540057 -0.001794078 15 1 -0.001504062 0.000580343 -0.001406078 16 6 0.000205263 0.002871283 0.004846738 17 1 0.003320364 0.000543372 -0.001797525 18 1 -0.001504857 -0.000580204 -0.001407663 19 6 0.007240188 0.000007067 -0.007820309 20 1 -0.003952072 -0.000001708 0.000132337 21 1 -0.000427475 -0.000003189 0.003738669 22 8 -0.004058787 -0.005740181 -0.001403276 23 8 -0.004065359 0.005740573 -0.001400613 ------------------------------------------------------------------- Cartesian Forces: Max 0.009553270 RMS 0.004097546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005759768 RMS 0.001408519 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.04203 0.00053 0.00056 0.00208 0.00370 Eigenvalues --- 0.00737 0.01363 0.01369 0.01493 0.01582 Eigenvalues --- 0.01827 0.01977 0.02291 0.02358 0.02510 Eigenvalues --- 0.02907 0.03108 0.03316 0.03320 0.03726 Eigenvalues --- 0.04171 0.04290 0.04730 0.05029 0.05279 Eigenvalues --- 0.05302 0.05452 0.05631 0.06218 0.06465 Eigenvalues --- 0.08240 0.08399 0.08866 0.09429 0.11208 Eigenvalues --- 0.11790 0.12181 0.12729 0.15491 0.16238 Eigenvalues --- 0.16921 0.18901 0.23092 0.23912 0.25535 Eigenvalues --- 0.26073 0.27577 0.28269 0.29836 0.30386 Eigenvalues --- 0.31002 0.32079 0.33289 0.33982 0.35161 Eigenvalues --- 0.35182 0.36042 0.36146 0.38803 0.38926 Eigenvalues --- 0.40728 0.41000 0.43297 Eigenvectors required to have negative eigenvalues: R4 R8 D58 D60 D63 1 -0.55596 -0.55556 0.18270 -0.18269 -0.14317 D67 R13 D56 D54 D6 1 0.14309 0.13454 0.11438 -0.11435 0.11013 RFO step: Lambda0=7.605864500D-04 Lambda=-3.69071879D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02751550 RMS(Int)= 0.00035368 Iteration 2 RMS(Cart)= 0.00034733 RMS(Int)= 0.00016681 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00016681 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62412 0.00576 0.00000 -0.00472 -0.00485 2.61927 R2 2.65543 -0.00454 0.00000 0.00380 0.00352 2.65896 R3 2.05460 0.00059 0.00000 0.00191 0.00191 2.05651 R4 4.22704 0.00086 0.00000 0.12865 0.12879 4.35583 R5 2.05817 -0.00012 0.00000 -0.00022 -0.00022 2.05795 R6 2.85715 0.00124 0.00000 0.00505 0.00509 2.86224 R7 2.62403 0.00576 0.00000 -0.00465 -0.00478 2.61926 R8 4.22915 0.00085 0.00000 0.12756 0.12769 4.35684 R9 2.05815 -0.00012 0.00000 -0.00020 -0.00020 2.05795 R10 2.85708 0.00124 0.00000 0.00509 0.00514 2.86222 R11 2.05461 0.00058 0.00000 0.00190 0.00190 2.05651 R12 2.03229 0.00089 0.00000 0.00288 0.00288 2.03518 R13 2.63014 0.00241 0.00000 -0.00811 -0.00769 2.62245 R14 2.64277 -0.00220 0.00000 -0.01150 -0.01150 2.63128 R15 2.03224 0.00090 0.00000 0.00293 0.00293 2.03517 R16 2.64263 -0.00220 0.00000 -0.01140 -0.01139 2.63124 R17 2.07890 -0.00229 0.00000 -0.00844 -0.00845 2.07045 R18 2.08327 -0.00213 0.00000 -0.00673 -0.00673 2.07653 R19 2.93269 0.00133 0.00000 0.01205 0.01198 2.94467 R20 4.35052 0.00153 0.00000 0.07365 0.07364 4.42416 R21 2.07889 -0.00229 0.00000 -0.00844 -0.00844 2.07045 R22 2.08326 -0.00213 0.00000 -0.00673 -0.00673 2.07653 R23 4.35038 0.00153 0.00000 0.07382 0.07382 4.42420 R24 2.07269 -0.00060 0.00000 0.00196 0.00181 2.07450 R25 2.07568 -0.00055 0.00000 0.00031 0.00031 2.07599 R26 2.70701 -0.00401 0.00000 -0.01491 -0.01503 2.69198 R27 2.70706 -0.00401 0.00000 -0.01494 -0.01505 2.69201 A1 2.06412 -0.00015 0.00000 0.00347 0.00334 2.06746 A2 2.10601 -0.00008 0.00000 -0.00660 -0.00683 2.09918 A3 2.09461 0.00001 0.00000 -0.00353 -0.00381 2.09080 A4 1.70021 0.00292 0.00000 0.02255 0.02242 1.72264 A5 2.09355 -0.00069 0.00000 -0.01167 -0.01210 2.08145 A6 2.09872 -0.00030 0.00000 0.00096 0.00120 2.09992 A7 1.71642 0.00018 0.00000 0.01629 0.01652 1.73294 A8 1.66327 -0.00130 0.00000 -0.02542 -0.02538 1.63789 A9 2.01363 0.00020 0.00000 0.00486 0.00496 2.01859 A10 1.69982 0.00292 0.00000 0.02277 0.02264 1.72246 A11 2.09361 -0.00069 0.00000 -0.01172 -0.01215 2.08145 A12 2.09891 -0.00030 0.00000 0.00087 0.00111 2.10002 A13 1.71653 0.00018 0.00000 0.01636 0.01659 1.73312 A14 1.66277 -0.00130 0.00000 -0.02521 -0.02518 1.63759 A15 2.01371 0.00020 0.00000 0.00481 0.00491 2.01862 A16 2.06421 -0.00015 0.00000 0.00342 0.00329 2.06751 A17 2.09458 0.00001 0.00000 -0.00350 -0.00378 2.09080 A18 2.10597 -0.00008 0.00000 -0.00659 -0.00681 2.09915 A19 1.53751 0.00144 0.00000 0.00816 0.00766 1.54517 A20 1.87243 -0.00033 0.00000 -0.00662 -0.00661 1.86582 A21 1.81092 0.00234 0.00000 0.03138 0.03131 1.84222 A22 2.26362 -0.00235 0.00000 -0.03641 -0.03623 2.22738 A23 1.97473 0.00161 0.00000 0.02147 0.02099 1.99572 A24 1.90424 -0.00096 0.00000 -0.00060 -0.00083 1.90341 A25 1.87209 -0.00033 0.00000 -0.00643 -0.00641 1.86568 A26 1.53692 0.00144 0.00000 0.00854 0.00805 1.54497 A27 1.81084 0.00234 0.00000 0.03150 0.03143 1.84226 A28 2.26393 -0.00235 0.00000 -0.03663 -0.03645 2.22748 A29 1.90436 -0.00095 0.00000 -0.00068 -0.00093 1.90344 A30 1.97489 0.00161 0.00000 0.02140 0.02090 1.99579 A31 1.92193 -0.00001 0.00000 -0.00740 -0.00716 1.91477 A32 1.87866 0.00009 0.00000 -0.00032 -0.00036 1.87830 A33 1.96757 -0.00039 0.00000 -0.00014 -0.00032 1.96725 A34 1.84412 -0.00013 0.00000 -0.00040 -0.00046 1.84366 A35 1.93721 0.00030 0.00000 0.01026 0.01012 1.94733 A36 1.90926 0.00015 0.00000 -0.00232 -0.00216 1.90710 A37 2.15166 0.00000 0.00000 0.00507 0.00490 2.15656 A38 1.96758 -0.00039 0.00000 -0.00013 -0.00031 1.96727 A39 1.92199 0.00000 0.00000 -0.00740 -0.00715 1.91483 A40 1.87857 0.00009 0.00000 -0.00031 -0.00035 1.87822 A41 1.93719 0.00030 0.00000 0.01025 0.01011 1.94731 A42 1.90927 0.00015 0.00000 -0.00233 -0.00217 1.90710 A43 1.84414 -0.00013 0.00000 -0.00040 -0.00046 1.84368 A44 2.15156 0.00000 0.00000 0.00507 0.00489 2.15646 A45 1.96623 -0.00221 0.00000 -0.04328 -0.04325 1.92298 A46 1.90548 -0.00011 0.00000 0.01087 0.01092 1.91640 A47 1.90544 -0.00011 0.00000 0.01090 0.01096 1.91640 A48 1.90588 0.00048 0.00000 0.01018 0.01010 1.91598 A49 1.90587 0.00048 0.00000 0.01018 0.01010 1.91597 A50 1.87262 0.00166 0.00000 0.00326 0.00292 1.87554 A51 1.06631 -0.00019 0.00000 -0.00778 -0.00786 1.05845 A52 1.81067 -0.00015 0.00000 -0.00269 -0.00269 1.80798 A53 1.81084 -0.00015 0.00000 -0.00271 -0.00270 1.80814 A54 1.87000 0.00008 0.00000 -0.00299 -0.00315 1.86685 A55 1.86998 0.00008 0.00000 -0.00298 -0.00313 1.86685 D1 -1.14868 0.00144 0.00000 0.00823 0.00834 -1.14034 D2 -2.96584 -0.00041 0.00000 -0.02200 -0.02172 -2.98756 D3 0.60686 0.00163 0.00000 -0.00768 -0.00756 0.59930 D4 1.78773 0.00026 0.00000 -0.02876 -0.02875 1.75898 D5 -0.02943 -0.00160 0.00000 -0.05898 -0.05880 -0.08824 D6 -2.73992 0.00045 0.00000 -0.04466 -0.04464 -2.78456 D7 -0.00018 0.00000 0.00000 0.00013 0.00013 -0.00005 D8 2.93775 -0.00119 0.00000 -0.03704 -0.03720 2.90055 D9 -2.93797 0.00119 0.00000 0.03725 0.03740 -2.90056 D10 -0.00004 0.00000 0.00000 0.00008 0.00008 0.00004 D11 -1.29040 0.00100 0.00000 0.02565 0.02570 -1.26470 D12 0.99978 -0.00104 0.00000 -0.01176 -0.01161 0.98817 D13 3.01405 -0.00118 0.00000 -0.00075 -0.00083 3.01322 D14 0.83658 0.00107 0.00000 0.02322 0.02345 0.86004 D15 3.12676 -0.00097 0.00000 -0.01419 -0.01386 3.11290 D16 -1.14215 -0.00111 0.00000 -0.00318 -0.00307 -1.14523 D17 2.87252 0.00103 0.00000 0.02574 0.02588 2.89840 D18 -1.12049 -0.00101 0.00000 -0.01167 -0.01143 -1.13192 D19 0.89378 -0.00115 0.00000 -0.00066 -0.00065 0.89314 D20 -0.57609 -0.00147 0.00000 0.00845 0.00833 -0.56776 D21 -2.74998 -0.00157 0.00000 0.00076 0.00077 -2.74921 D22 1.53101 -0.00147 0.00000 0.00524 0.00520 1.53621 D23 1.20027 0.00110 0.00000 0.01958 0.01936 1.21963 D24 -0.97363 0.00100 0.00000 0.01189 0.01181 -0.96182 D25 -2.97582 0.00111 0.00000 0.01638 0.01623 -2.95959 D26 2.97781 0.00069 0.00000 0.02602 0.02600 3.00381 D27 0.80392 0.00059 0.00000 0.01833 0.01845 0.82237 D28 -1.19828 0.00069 0.00000 0.02281 0.02287 -1.17541 D29 1.14838 -0.00144 0.00000 -0.00813 -0.00825 1.14013 D30 -1.78817 -0.00025 0.00000 0.02890 0.02889 -1.75928 D31 2.96544 0.00042 0.00000 0.02230 0.02201 2.98745 D32 0.02889 0.00160 0.00000 0.05933 0.05915 0.08804 D33 -0.60636 -0.00163 0.00000 0.00741 0.00729 -0.59907 D34 2.74027 -0.00045 0.00000 0.04445 0.04443 2.78470 D35 -0.99966 0.00104 0.00000 0.01176 0.01162 -0.98804 D36 1.29055 -0.00100 0.00000 -0.02567 -0.02572 1.26483 D37 -3.01389 0.00118 0.00000 0.00073 0.00081 -3.01308 D38 -3.12663 0.00097 0.00000 0.01419 0.01386 -3.11277 D39 -0.83642 -0.00107 0.00000 -0.02325 -0.02349 -0.85991 D40 1.14233 0.00111 0.00000 0.00315 0.00304 1.14537 D41 1.12062 0.00101 0.00000 0.01167 0.01144 1.13206 D42 -2.87235 -0.00103 0.00000 -0.02577 -0.02591 -2.89826 D43 -0.89360 0.00115 0.00000 0.00063 0.00062 -0.89298 D44 2.74910 0.00157 0.00000 -0.00045 -0.00046 2.74864 D45 -1.53190 0.00147 0.00000 -0.00493 -0.00489 -1.53678 D46 0.57524 0.00147 0.00000 -0.00814 -0.00802 0.56722 D47 0.97348 -0.00100 0.00000 -0.01194 -0.01186 0.96162 D48 2.97566 -0.00111 0.00000 -0.01643 -0.01628 2.95938 D49 -1.20038 -0.00110 0.00000 -0.01963 -0.01941 -1.21980 D50 -0.80395 -0.00059 0.00000 -0.01855 -0.01867 -0.82262 D51 1.19824 -0.00070 0.00000 -0.02303 -0.02310 1.17514 D52 -2.97781 -0.00069 0.00000 -0.02624 -0.02623 -3.00403 D53 -0.00004 0.00000 0.00000 0.00000 -0.00001 -0.00004 D54 -1.78446 -0.00053 0.00000 0.01225 0.01222 -1.77225 D55 1.95102 0.00209 0.00000 0.03299 0.03281 1.98383 D56 1.78536 0.00052 0.00000 -0.01290 -0.01286 1.77250 D57 0.00094 0.00000 0.00000 -0.00065 -0.00064 0.00030 D58 -2.54677 0.00262 0.00000 0.02009 0.01995 -2.52681 D59 -1.95130 -0.00209 0.00000 -0.03281 -0.03263 -1.98393 D60 2.54746 -0.00262 0.00000 -0.02055 -0.02040 2.52705 D61 -0.00024 0.00000 0.00000 0.00019 0.00019 -0.00006 D62 -1.94302 0.00021 0.00000 0.01923 0.01916 -1.92386 D63 2.70193 -0.00288 0.00000 -0.00977 -0.01028 2.69165 D64 0.04858 0.00057 0.00000 0.02678 0.02680 0.07538 D65 1.94303 -0.00021 0.00000 -0.01929 -0.01921 1.92382 D66 -0.04819 -0.00057 0.00000 -0.02708 -0.02709 -0.07529 D67 -2.70257 0.00288 0.00000 0.01017 0.01069 -2.69188 D68 -1.74765 -0.00017 0.00000 -0.02716 -0.02719 -1.77484 D69 2.51154 -0.00020 0.00000 -0.02293 -0.02305 2.48850 D70 0.44358 -0.00046 0.00000 -0.02534 -0.02556 0.41801 D71 0.00048 0.00000 0.00000 -0.00016 -0.00016 0.00032 D72 2.16602 -0.00007 0.00000 -0.00215 -0.00207 2.16395 D73 -2.08897 0.00004 0.00000 0.00191 0.00196 -2.08701 D74 -2.16498 0.00007 0.00000 0.00184 0.00175 -2.16323 D75 0.00056 0.00000 0.00000 -0.00016 -0.00016 0.00040 D76 2.02875 0.00011 0.00000 0.00391 0.00387 2.03262 D77 2.09003 -0.00004 0.00000 -0.00224 -0.00229 2.08774 D78 -2.02762 -0.00011 0.00000 -0.00424 -0.00420 -2.03182 D79 0.00058 0.00000 0.00000 -0.00017 -0.00017 0.00041 D80 -0.48422 0.00060 0.00000 0.03140 0.03139 -0.45284 D81 1.23162 0.00048 0.00000 0.02839 0.02839 1.26000 D82 1.74680 0.00017 0.00000 0.02745 0.02748 1.77428 D83 -0.44447 0.00046 0.00000 0.02562 0.02584 -0.41863 D84 -2.51245 0.00020 0.00000 0.02323 0.02334 -2.48911 D85 0.48462 -0.00060 0.00000 -0.03152 -0.03151 0.45311 D86 -1.23093 -0.00048 0.00000 -0.02853 -0.02853 -1.25946 D87 2.59088 0.00012 0.00000 0.00448 0.00452 2.59540 D88 -2.59099 -0.00012 0.00000 -0.00442 -0.00446 -2.59545 D89 -1.57179 -0.00081 0.00000 -0.00367 -0.00364 -1.57543 D90 -0.47047 -0.00105 0.00000 -0.01257 -0.01261 -0.48309 D91 0.47041 0.00106 0.00000 0.01261 0.01265 0.48306 D92 1.57172 0.00081 0.00000 0.00370 0.00367 1.57540 D93 1.98563 -0.00028 0.00000 -0.02248 -0.02250 1.96313 D94 -2.14086 -0.00278 0.00000 -0.06257 -0.06263 -2.20349 D95 -0.07725 -0.00102 0.00000 -0.04313 -0.04330 -0.12056 D96 -1.98580 0.00028 0.00000 0.02261 0.02263 -1.96317 D97 2.14072 0.00278 0.00000 0.06268 0.06274 2.20346 D98 0.07711 0.00102 0.00000 0.04324 0.04341 0.12052 Item Value Threshold Converged? Maximum Force 0.005760 0.000450 NO RMS Force 0.001409 0.000300 NO Maximum Displacement 0.117874 0.001800 NO RMS Displacement 0.027474 0.001200 NO Predicted change in Energy=-1.628210D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.111359 0.704324 -0.658213 2 6 0 1.169578 1.364097 0.115678 3 6 0 1.170497 -1.363917 0.114345 4 6 0 2.111799 -0.702735 -0.658911 5 1 0 2.676672 1.245617 -1.414340 6 1 0 2.677483 -1.242920 -1.415555 7 6 0 -0.731550 0.694278 -1.002404 8 1 0 -0.455437 1.352173 -1.809123 9 6 0 -0.731374 -0.693461 -1.003196 10 1 0 -0.454876 -1.350445 -1.810521 11 1 0 1.062351 -2.442910 0.014155 12 1 0 1.060791 2.443134 0.016656 13 6 0 0.721351 -0.779850 1.437679 14 1 0 -0.261743 -1.183040 1.704855 15 1 0 1.410811 -1.142770 2.212542 16 6 0 0.721069 0.778403 1.438522 17 1 0 -0.262073 1.180921 1.706531 18 1 0 1.410713 1.140733 2.213496 19 6 0 -2.415403 -0.000586 0.341961 20 1 0 -2.263803 -0.001165 1.429223 21 1 0 -3.488993 -0.000631 0.109040 22 8 0 -1.797958 1.148342 -0.230774 23 8 0 -1.797597 -1.148706 -0.232045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386058 0.000000 3 C 2.399935 2.728014 0.000000 4 C 1.407060 2.399909 1.386051 0.000000 5 H 1.088258 2.150889 3.378625 2.164678 0.000000 6 H 2.164677 3.378607 2.150870 1.088259 2.488538 7 C 2.863686 2.305005 3.016799 3.186576 3.477017 8 H 2.886649 2.519062 3.704124 3.483724 3.158689 9 C 3.186526 3.016461 2.305541 2.863957 3.942568 10 H 3.483597 3.703759 2.519350 2.886789 4.086942 11 H 3.384905 3.809870 1.089018 2.140694 4.272221 12 H 2.140700 1.089018 3.809883 3.384893 2.468373 13 C 2.920215 2.558339 1.514622 2.516939 4.007469 14 H 3.844196 3.325969 2.147964 3.384049 4.925651 15 H 3.484789 3.277105 2.123461 2.988354 4.523391 16 C 2.516881 1.514633 2.558313 2.920124 3.490199 17 H 3.384130 2.148021 3.326186 3.844314 4.287219 18 H 2.987987 2.123412 3.276799 3.484339 3.843806 19 C 4.689223 3.842609 3.843066 4.689383 5.528729 20 H 4.898688 3.921409 3.921787 4.898816 5.835119 21 H 5.696453 4.854360 4.854835 5.696628 6.472190 22 O 3.957601 2.995471 3.904135 4.346951 4.629536 23 O 4.346869 3.903743 2.995977 3.957838 5.210536 6 7 8 9 10 6 H 0.000000 7 C 3.942707 0.000000 8 H 4.087125 1.076968 0.000000 9 C 3.477391 1.387740 2.215915 0.000000 10 H 3.158991 2.215964 2.702619 1.076965 0.000000 11 H 2.468339 3.754121 4.475565 2.704261 2.612451 12 H 4.272226 2.703602 2.612013 3.753689 4.475161 13 C 3.490248 3.199684 4.058581 2.841786 3.501413 14 H 4.287143 3.327806 4.337380 2.791735 3.524655 15 H 3.844161 4.277889 5.087378 3.889963 4.439477 16 C 4.007375 2.841707 3.501511 3.199682 4.058463 17 H 4.925791 2.792053 3.525130 3.328089 4.337585 18 H 4.522889 3.889810 4.439447 4.277840 5.087151 19 C 5.528991 2.263960 3.209141 2.263952 3.209201 20 H 5.835325 2.957067 3.948240 2.957072 3.948255 21 H 6.472487 3.053145 3.835608 3.053121 3.835699 22 O 5.210701 1.392412 2.082089 2.264172 3.247062 23 O 4.629893 2.264177 3.246993 1.392391 2.082111 11 12 13 14 15 11 H 0.000000 12 H 4.886045 0.000000 13 C 2.215507 3.538665 0.000000 14 H 2.489772 4.212867 1.095637 0.000000 15 H 2.577730 4.219376 1.098853 1.748373 0.000000 16 C 3.538665 2.215501 1.558253 2.210002 2.183061 17 H 4.213121 2.489745 2.209984 2.363962 2.907599 18 H 4.219118 2.577751 2.183059 2.907876 2.283503 19 C 4.262297 4.261633 3.412781 2.809613 4.409487 20 H 4.362091 4.361522 3.085056 2.341163 3.926785 21 H 5.166088 5.165371 4.483243 3.789441 5.453191 22 O 4.597657 3.148039 3.584491 3.397346 4.638447 23 O 3.148790 4.597124 3.044525 2.472166 4.033599 16 17 18 19 20 16 C 0.000000 17 H 1.095637 0.000000 18 H 1.098852 1.748383 0.000000 19 C 3.412730 2.809775 4.409582 0.000000 20 H 3.085008 2.341186 3.926969 1.097779 0.000000 21 H 4.483195 3.789598 5.453308 1.098567 1.801103 22 O 3.044487 2.472479 4.033619 1.424535 2.072190 23 O 3.584441 3.397510 4.638475 1.424552 2.072199 21 22 23 21 H 0.000000 22 O 2.072490 0.000000 23 O 2.072495 2.297049 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 2.103476 0.703896 -0.716295 2 6 0 1.183289 1.363997 0.082879 3 6 0 1.183862 -1.364017 0.082287 4 6 0 2.103738 -0.703164 -0.716611 5 1 0 2.647959 1.244911 -1.487753 6 1 0 2.648453 -1.243627 -1.488292 7 6 0 -0.747784 0.694098 -0.982599 8 1 0 -0.493764 1.351736 -1.796753 9 6 0 -0.747787 -0.693641 -0.983007 10 1 0 -0.493548 -1.350883 -1.797407 11 1 0 1.072894 -2.443025 -0.014605 12 1 0 1.071957 2.443019 -0.013433 13 6 0 0.771145 -0.779528 1.417247 14 1 0 -0.204320 -1.182526 1.711324 15 1 0 1.481499 -1.142318 2.173064 16 6 0 0.771062 0.778724 1.417660 17 1 0 -0.204337 1.181436 1.712345 18 1 0 1.481685 1.141186 2.173380 19 6 0 -2.394316 -0.000189 0.407513 20 1 0 -2.213036 -0.000486 1.490221 21 1 0 -3.473876 -0.000169 0.204042 22 8 0 -1.792637 1.148505 -0.182219 23 8 0 -1.792571 -1.148543 -0.182854 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9097767 1.0247847 0.9593642 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 652.1149912826 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= 1.01D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 2 - exo - real\start from product\TS_berny_dft.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.000112 -0.005296 0.000034 Ang= 0.61 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=164757868. 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) = -500.488546549 A.U. after 13 cycles NFock= 13 Conv=0.53D-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 0.001323324 -0.000250770 -0.000002080 2 6 -0.000983807 0.000061391 -0.000509795 3 6 -0.000981025 -0.000055144 -0.000513417 4 6 0.001316304 0.000249284 0.000003437 5 1 0.000001352 -0.000008956 -0.000053715 6 1 0.000000893 0.000008904 -0.000054111 7 6 0.000528775 0.001372773 0.001106888 8 1 -0.000288430 -0.000355931 -0.000551487 9 6 0.000526345 -0.001375694 0.001105494 10 1 -0.000289989 0.000356696 -0.000549456 11 1 0.000293875 -0.000081336 0.000327249 12 1 0.000296097 0.000081690 0.000328170 13 6 0.000469082 0.000034827 0.000444595 14 1 0.000231841 -0.000222119 -0.000407027 15 1 -0.000003756 0.000012477 0.000040892 16 6 0.000468899 -0.000037010 0.000448554 17 1 0.000232683 0.000224085 -0.000410545 18 1 -0.000005506 -0.000012992 0.000041967 19 6 -0.000131167 -0.000000592 -0.000642244 20 1 -0.000252580 -0.000001261 0.000344044 21 1 -0.000049407 -0.000000551 0.000215714 22 8 -0.001353219 -0.000042505 -0.000357138 23 8 -0.001350586 0.000042734 -0.000355988 ------------------------------------------------------------------- Cartesian Forces: Max 0.001375694 RMS 0.000541691 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001012910 RMS 0.000248833 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.04112 0.00052 0.00057 0.00208 0.00370 Eigenvalues --- 0.00736 0.01368 0.01422 0.01492 0.01528 Eigenvalues --- 0.01782 0.01977 0.02290 0.02353 0.02508 Eigenvalues --- 0.02901 0.03107 0.03311 0.03318 0.03725 Eigenvalues --- 0.04127 0.04286 0.04727 0.05037 0.05276 Eigenvalues --- 0.05293 0.05448 0.05469 0.06221 0.06463 Eigenvalues --- 0.08231 0.08347 0.08869 0.09355 0.11190 Eigenvalues --- 0.11772 0.12153 0.12716 0.15483 0.16228 Eigenvalues --- 0.16912 0.18890 0.23044 0.23905 0.25521 Eigenvalues --- 0.26041 0.27575 0.28249 0.29813 0.30385 Eigenvalues --- 0.30983 0.32067 0.33289 0.33975 0.35161 Eigenvalues --- 0.35182 0.36041 0.36144 0.38803 0.38925 Eigenvalues --- 0.40720 0.40983 0.43207 Eigenvectors required to have negative eigenvalues: R4 R8 D60 D58 D67 1 0.55818 0.55795 0.18003 -0.17998 -0.14544 D63 R13 D54 D56 D33 1 0.14543 -0.13255 0.11201 -0.11195 0.10537 RFO step: Lambda0=3.004931721D-06 Lambda=-2.24166406D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00860715 RMS(Int)= 0.00007864 Iteration 2 RMS(Cart)= 0.00007053 RMS(Int)= 0.00004474 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004474 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61927 0.00101 0.00000 0.00044 0.00044 2.61971 R2 2.65896 -0.00009 0.00000 0.00189 0.00188 2.66084 R3 2.05651 0.00003 0.00000 0.00011 0.00011 2.05661 R4 4.35583 0.00065 0.00000 0.02406 0.02409 4.37991 R5 2.05795 0.00002 0.00000 0.00010 0.00010 2.05804 R6 2.86224 0.00009 0.00000 0.00071 0.00068 2.86292 R7 2.61926 0.00101 0.00000 0.00049 0.00049 2.61975 R8 4.35684 0.00064 0.00000 0.02269 0.02271 4.37955 R9 2.05795 0.00002 0.00000 0.00010 0.00010 2.05805 R10 2.86222 0.00009 0.00000 0.00076 0.00073 2.86295 R11 2.05651 0.00003 0.00000 0.00010 0.00010 2.05661 R12 2.03518 0.00012 0.00000 0.00056 0.00056 2.03574 R13 2.62245 0.00089 0.00000 0.00197 0.00206 2.62450 R14 2.63128 0.00053 0.00000 0.00097 0.00104 2.63231 R15 2.03517 0.00012 0.00000 0.00059 0.00059 2.03576 R16 2.63124 0.00052 0.00000 0.00108 0.00115 2.63238 R17 2.07045 0.00016 0.00000 -0.00020 -0.00025 2.07021 R18 2.07653 0.00002 0.00000 0.00012 0.00012 2.07665 R19 2.94467 -0.00003 0.00000 0.00036 0.00033 2.94500 R20 4.42416 0.00052 0.00000 -0.00096 -0.00098 4.42318 R21 2.07045 0.00016 0.00000 -0.00019 -0.00024 2.07021 R22 2.07653 0.00002 0.00000 0.00013 0.00013 2.07666 R23 4.42420 0.00052 0.00000 -0.00107 -0.00108 4.42312 R24 2.07450 0.00027 0.00000 0.00176 0.00180 2.07630 R25 2.07599 0.00000 0.00000 -0.00089 -0.00089 2.07510 R26 2.69198 -0.00013 0.00000 0.00082 0.00078 2.69276 R27 2.69201 -0.00013 0.00000 0.00077 0.00073 2.69275 A1 2.06746 -0.00011 0.00000 0.00030 0.00030 2.06776 A2 2.09918 0.00008 0.00000 0.00007 0.00008 2.09925 A3 2.09080 0.00001 0.00000 -0.00065 -0.00065 2.09016 A4 1.72264 0.00058 0.00000 0.00427 0.00428 1.72692 A5 2.08145 -0.00005 0.00000 -0.00064 -0.00068 2.08078 A6 2.09992 -0.00011 0.00000 -0.00055 -0.00055 2.09936 A7 1.73294 0.00002 0.00000 0.00630 0.00630 1.73924 A8 1.63789 -0.00025 0.00000 -0.00377 -0.00378 1.63411 A9 2.01859 0.00000 0.00000 -0.00179 -0.00178 2.01681 A10 1.72246 0.00058 0.00000 0.00454 0.00456 1.72701 A11 2.08145 -0.00005 0.00000 -0.00066 -0.00070 2.08075 A12 2.10002 -0.00011 0.00000 -0.00070 -0.00071 2.09932 A13 1.73312 0.00002 0.00000 0.00622 0.00622 1.73934 A14 1.63759 -0.00025 0.00000 -0.00342 -0.00343 1.63416 A15 2.01862 0.00000 0.00000 -0.00185 -0.00184 2.01677 A16 2.06751 -0.00010 0.00000 0.00022 0.00022 2.06772 A17 2.09080 0.00001 0.00000 -0.00064 -0.00064 2.09016 A18 2.09915 0.00007 0.00000 0.00011 0.00011 2.09927 A19 1.54517 0.00015 0.00000 -0.00024 -0.00028 1.54488 A20 1.86582 -0.00010 0.00000 -0.00157 -0.00157 1.86425 A21 1.84222 0.00054 0.00000 0.01955 0.01959 1.86181 A22 2.22738 -0.00024 0.00000 -0.00784 -0.00784 2.21954 A23 1.99572 0.00010 0.00000 -0.00076 -0.00082 1.99491 A24 1.90341 -0.00017 0.00000 -0.00076 -0.00088 1.90253 A25 1.86568 -0.00010 0.00000 -0.00132 -0.00132 1.86436 A26 1.54497 0.00015 0.00000 0.00016 0.00012 1.54509 A27 1.84226 0.00054 0.00000 0.01958 0.01962 1.86188 A28 2.22748 -0.00024 0.00000 -0.00804 -0.00804 2.21944 A29 1.90344 -0.00017 0.00000 -0.00086 -0.00097 1.90246 A30 1.99579 0.00010 0.00000 -0.00088 -0.00095 1.99484 A31 1.91477 0.00000 0.00000 -0.00488 -0.00491 1.90986 A32 1.87830 -0.00003 0.00000 0.00154 0.00156 1.87986 A33 1.96725 0.00007 0.00000 0.00051 0.00051 1.96776 A34 1.84366 0.00003 0.00000 0.00028 0.00030 1.84396 A35 1.94733 -0.00006 0.00000 0.00253 0.00253 1.94986 A36 1.90710 0.00000 0.00000 0.00003 0.00001 1.90712 A37 2.15656 0.00021 0.00000 -0.00179 -0.00182 2.15474 A38 1.96727 0.00007 0.00000 0.00048 0.00049 1.96775 A39 1.91483 0.00000 0.00000 -0.00494 -0.00496 1.90987 A40 1.87822 -0.00003 0.00000 0.00163 0.00165 1.87987 A41 1.94731 -0.00006 0.00000 0.00255 0.00256 1.94987 A42 1.90710 0.00000 0.00000 0.00002 0.00001 1.90711 A43 1.84368 0.00003 0.00000 0.00025 0.00026 1.84394 A44 2.15646 0.00021 0.00000 -0.00167 -0.00169 2.15476 A45 1.92298 0.00018 0.00000 -0.00303 -0.00310 1.91988 A46 1.91640 -0.00023 0.00000 0.00259 0.00271 1.91911 A47 1.91640 -0.00023 0.00000 0.00262 0.00273 1.91913 A48 1.91598 -0.00005 0.00000 -0.00024 -0.00020 1.91578 A49 1.91597 -0.00005 0.00000 -0.00021 -0.00017 1.91580 A50 1.87554 0.00038 0.00000 -0.00168 -0.00192 1.87362 A51 1.05845 -0.00018 0.00000 0.00289 0.00288 1.06133 A52 1.80798 0.00013 0.00000 0.01471 0.01466 1.82264 A53 1.80814 0.00013 0.00000 0.01456 0.01452 1.82265 A54 1.86685 -0.00004 0.00000 -0.00117 -0.00140 1.86545 A55 1.86685 -0.00004 0.00000 -0.00116 -0.00138 1.86547 D1 -1.14034 0.00022 0.00000 0.00137 0.00138 -1.13896 D2 -2.98756 -0.00015 0.00000 -0.00860 -0.00859 -2.99615 D3 0.59930 0.00025 0.00000 -0.00060 -0.00060 0.59870 D4 1.75898 0.00012 0.00000 0.00003 0.00003 1.75902 D5 -0.08824 -0.00025 0.00000 -0.00994 -0.00994 -0.09817 D6 -2.78456 0.00015 0.00000 -0.00194 -0.00195 -2.78651 D7 -0.00005 0.00000 0.00000 0.00015 0.00015 0.00010 D8 2.90055 -0.00009 0.00000 -0.00125 -0.00125 2.89930 D9 -2.90056 0.00009 0.00000 0.00138 0.00138 -2.89918 D10 0.00004 0.00000 0.00000 -0.00002 -0.00002 0.00002 D11 -1.26470 0.00010 0.00000 0.00696 0.00696 -1.25773 D12 0.98817 -0.00011 0.00000 -0.00183 -0.00183 0.98634 D13 3.01322 -0.00010 0.00000 0.00585 0.00583 3.01905 D14 0.86004 0.00022 0.00000 0.00928 0.00931 0.86934 D15 3.11290 0.00001 0.00000 0.00049 0.00051 3.11341 D16 -1.14523 0.00002 0.00000 0.00817 0.00817 -1.13705 D17 2.89840 0.00017 0.00000 0.00762 0.00764 2.90604 D18 -1.13192 -0.00004 0.00000 -0.00117 -0.00116 -1.13308 D19 0.89314 -0.00003 0.00000 0.00651 0.00650 0.89964 D20 -0.56776 -0.00029 0.00000 0.00067 0.00067 -0.56709 D21 -2.74921 -0.00025 0.00000 0.00074 0.00075 -2.74846 D22 1.53621 -0.00027 0.00000 0.00209 0.00209 1.53830 D23 1.21963 0.00022 0.00000 0.00326 0.00327 1.22290 D24 -0.96182 0.00025 0.00000 0.00333 0.00335 -0.95847 D25 -2.95959 0.00023 0.00000 0.00469 0.00470 -2.95489 D26 3.00381 0.00011 0.00000 0.00812 0.00812 3.01194 D27 0.82237 0.00014 0.00000 0.00820 0.00820 0.83057 D28 -1.17541 0.00012 0.00000 0.00955 0.00955 -1.16586 D29 1.14013 -0.00022 0.00000 -0.00122 -0.00123 1.13890 D30 -1.75928 -0.00012 0.00000 0.00029 0.00028 -1.75900 D31 2.98745 0.00015 0.00000 0.00881 0.00881 2.99626 D32 0.08804 0.00025 0.00000 0.01032 0.01032 0.09836 D33 -0.59907 -0.00025 0.00000 0.00020 0.00020 -0.59887 D34 2.78470 -0.00015 0.00000 0.00171 0.00171 2.78642 D35 -0.98804 0.00011 0.00000 0.00173 0.00174 -0.98630 D36 1.26483 -0.00010 0.00000 -0.00706 -0.00707 1.25776 D37 -3.01308 0.00010 0.00000 -0.00596 -0.00595 -3.01903 D38 -3.11277 -0.00001 0.00000 -0.00062 -0.00064 -3.11341 D39 -0.85991 -0.00022 0.00000 -0.00942 -0.00944 -0.86935 D40 1.14537 -0.00002 0.00000 -0.00832 -0.00832 1.13705 D41 1.13206 0.00004 0.00000 0.00104 0.00103 1.13309 D42 -2.89826 -0.00017 0.00000 -0.00776 -0.00777 -2.90603 D43 -0.89298 0.00003 0.00000 -0.00666 -0.00665 -0.89963 D44 2.74864 0.00025 0.00000 -0.00004 -0.00005 2.74859 D45 -1.53678 0.00027 0.00000 -0.00137 -0.00138 -1.53816 D46 0.56722 0.00029 0.00000 0.00001 0.00001 0.56723 D47 0.96162 -0.00025 0.00000 -0.00314 -0.00316 0.95846 D48 2.95938 -0.00023 0.00000 -0.00447 -0.00449 2.95490 D49 -1.21980 -0.00022 0.00000 -0.00309 -0.00310 -1.22290 D50 -0.82262 -0.00014 0.00000 -0.00808 -0.00808 -0.83070 D51 1.17514 -0.00012 0.00000 -0.00941 -0.00941 1.16573 D52 -3.00403 -0.00011 0.00000 -0.00803 -0.00803 -3.01206 D53 -0.00004 0.00000 0.00000 0.00003 0.00003 -0.00002 D54 -1.77225 -0.00001 0.00000 0.00469 0.00471 -1.76754 D55 1.98383 0.00049 0.00000 0.02171 0.02172 2.00555 D56 1.77250 0.00001 0.00000 -0.00530 -0.00531 1.76719 D57 0.00030 0.00000 0.00000 -0.00063 -0.00063 -0.00033 D58 -2.52681 0.00050 0.00000 0.01639 0.01639 -2.51043 D59 -1.98393 -0.00049 0.00000 -0.02154 -0.02155 -2.00548 D60 2.52705 -0.00050 0.00000 -0.01688 -0.01688 2.51018 D61 -0.00006 0.00000 0.00000 0.00014 0.00014 0.00009 D62 -1.92386 0.00006 0.00000 0.01647 0.01642 -1.90744 D63 2.69165 -0.00041 0.00000 0.00758 0.00754 2.69920 D64 0.07538 0.00013 0.00000 0.02422 0.02423 0.09960 D65 1.92382 -0.00006 0.00000 -0.01644 -0.01639 1.90743 D66 -0.07529 -0.00013 0.00000 -0.02445 -0.02446 -0.09974 D67 -2.69188 0.00041 0.00000 -0.00712 -0.00708 -2.69896 D68 -1.77484 -0.00015 0.00000 -0.00462 -0.00458 -1.77942 D69 2.48850 -0.00013 0.00000 -0.00421 -0.00418 2.48431 D70 0.41801 -0.00011 0.00000 -0.00576 -0.00573 0.41228 D71 0.00032 0.00000 0.00000 -0.00038 -0.00038 -0.00006 D72 2.16395 0.00000 0.00000 -0.00458 -0.00461 2.15934 D73 -2.08701 0.00000 0.00000 -0.00276 -0.00277 -2.08979 D74 -2.16323 0.00000 0.00000 0.00375 0.00378 -2.15945 D75 0.00040 0.00000 0.00000 -0.00045 -0.00045 -0.00005 D76 2.03262 0.00000 0.00000 0.00137 0.00138 2.03401 D77 2.08774 0.00000 0.00000 0.00190 0.00192 2.08966 D78 -2.03182 0.00000 0.00000 -0.00230 -0.00231 -2.03413 D79 0.00041 0.00000 0.00000 -0.00048 -0.00048 -0.00007 D80 -0.45284 0.00013 0.00000 0.00660 0.00658 -0.44626 D81 1.26000 0.00019 0.00000 0.01611 0.01612 1.27612 D82 1.77428 0.00016 0.00000 0.00524 0.00520 1.77949 D83 -0.41863 0.00011 0.00000 0.00644 0.00641 -0.41222 D84 -2.48911 0.00013 0.00000 0.00489 0.00487 -2.48423 D85 0.45311 -0.00014 0.00000 -0.00691 -0.00688 0.44623 D86 -1.25946 -0.00019 0.00000 -0.01665 -0.01667 -1.27613 D87 2.59540 0.00007 0.00000 -0.00361 -0.00368 2.59171 D88 -2.59545 -0.00007 0.00000 0.00369 0.00376 -2.59169 D89 -1.57543 -0.00002 0.00000 -0.00418 -0.00418 -1.57960 D90 -0.48309 -0.00017 0.00000 0.00313 0.00327 -0.47982 D91 0.48306 0.00017 0.00000 -0.00310 -0.00324 0.47981 D92 1.57540 0.00002 0.00000 0.00420 0.00420 1.57960 D93 1.96313 -0.00043 0.00000 -0.03528 -0.03524 1.92789 D94 -2.20349 -0.00038 0.00000 -0.03753 -0.03748 -2.24096 D95 -0.12056 -0.00025 0.00000 -0.03890 -0.03892 -0.15948 D96 -1.96317 0.00043 0.00000 0.03538 0.03534 -1.92783 D97 2.20346 0.00038 0.00000 0.03760 0.03754 2.24100 D98 0.12052 0.00025 0.00000 0.03899 0.03901 0.15953 Item Value Threshold Converged? Maximum Force 0.001013 0.000450 NO RMS Force 0.000249 0.000300 YES Maximum Displacement 0.043606 0.001800 NO RMS Displacement 0.008593 0.001200 NO Predicted change in Energy=-1.124856D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.118888 0.704800 -0.655724 2 6 0 1.176386 1.365103 0.117253 3 6 0 1.176865 -1.364768 0.115703 4 6 0 2.119191 -0.703256 -0.656489 5 1 0 2.684322 1.245491 -1.412272 6 1 0 2.684871 -1.242884 -1.413609 7 6 0 -0.740121 0.694764 -1.000609 8 1 0 -0.460940 1.346118 -1.811966 9 6 0 -0.739775 -0.694064 -1.001316 10 1 0 -0.460517 -1.344370 -1.813498 11 1 0 1.075162 -2.444909 0.020682 12 1 0 1.074151 2.445289 0.023335 13 6 0 0.726500 -0.779864 1.438694 14 1 0 -0.256818 -1.185606 1.700593 15 1 0 1.413524 -1.142816 2.215793 16 6 0 0.726184 0.778562 1.439559 17 1 0 -0.257315 1.183618 1.701861 18 1 0 1.413009 1.140926 2.217112 19 6 0 -2.426978 -0.000700 0.338998 20 1 0 -2.256727 -0.001236 1.424457 21 1 0 -3.504577 -0.000789 0.127832 22 8 0 -1.821033 1.147778 -0.247782 23 8 0 -1.820581 -1.148301 -0.249006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386291 0.000000 3 C 2.401170 2.729872 0.000000 4 C 1.408056 2.401181 1.386311 0.000000 5 H 1.088314 2.151191 3.379436 2.165224 0.000000 6 H 2.165225 3.379447 2.151217 1.088312 2.488376 7 C 2.879753 2.317751 3.026989 3.201335 3.492789 8 H 2.898912 2.530431 3.707724 3.491724 3.172152 9 C 3.201282 3.027051 2.317560 2.879701 3.956665 10 H 3.491828 3.707896 2.530464 2.899067 4.093699 11 H 3.386378 3.812580 1.089072 2.140541 4.273384 12 H 2.140536 1.089070 3.812560 3.386385 2.468426 13 C 2.920540 2.559196 1.515007 2.516992 4.007884 14 H 3.843155 3.326733 2.144626 3.381408 4.924476 15 H 3.486665 3.278682 2.125006 2.990181 4.525681 16 C 2.516997 1.514993 2.559213 2.920560 3.490739 17 H 3.381392 2.144625 3.326716 3.843161 4.284259 18 H 2.990260 2.125006 3.278748 3.486730 3.847024 19 C 4.706601 3.859899 3.859822 4.706616 5.544846 20 H 4.896084 3.919429 3.919389 4.896103 5.832265 21 H 5.721466 4.876185 4.876114 5.721485 6.498277 22 O 3.985676 3.027375 3.928409 4.372497 4.654439 23 O 4.372507 3.928505 3.027301 3.985713 5.232358 6 7 8 9 10 6 H 0.000000 7 C 3.956719 0.000000 8 H 4.093623 1.077267 0.000000 9 C 3.492763 1.388828 2.212972 0.000000 10 H 3.172330 2.212925 2.690489 1.077276 0.000000 11 H 2.468444 3.767736 4.482197 2.721017 2.633194 12 H 4.273388 2.721099 2.633060 3.767727 4.482262 13 C 3.490736 3.205574 4.061600 2.847977 3.507767 14 H 4.284282 3.326539 4.334669 2.788400 3.523568 15 H 3.846933 4.284872 5.092273 3.897161 4.448352 16 C 4.007900 2.848068 3.507676 3.205547 4.061708 17 H 4.924482 2.788444 3.523470 3.326502 4.334715 18 H 4.525739 3.897275 4.448286 4.284850 5.092407 19 C 5.544876 2.263560 3.210276 2.263592 3.210242 20 H 5.832298 2.943714 3.938863 2.943726 3.938874 21 H 6.498316 3.065842 3.852363 3.065898 3.852307 22 O 5.232360 1.392961 2.082273 2.264798 3.242417 23 O 4.654497 2.264771 3.242467 1.392998 2.082270 11 12 13 14 15 11 H 0.000000 12 H 4.890199 0.000000 13 C 2.214656 3.539168 0.000000 14 H 2.486386 4.215219 1.095506 0.000000 15 H 2.574578 4.218595 1.098918 1.748515 0.000000 16 C 3.539176 2.214667 1.558426 2.211874 2.183270 17 H 4.215218 2.486376 2.211879 2.369224 2.910004 18 H 4.218609 2.574654 2.183268 2.909959 2.283742 19 C 4.282577 4.282570 3.429410 2.822682 4.424505 20 H 4.363898 4.363871 3.083197 2.340645 3.924304 21 H 5.192226 5.192202 4.497480 3.798066 5.463655 22 O 4.622490 3.184199 3.612468 3.418715 4.666731 23 O 3.184218 4.622502 3.077612 2.499536 4.066288 16 17 18 19 20 16 C 0.000000 17 H 1.095510 0.000000 18 H 1.098920 1.748511 0.000000 19 C 3.429419 2.822665 4.424491 0.000000 20 H 3.083191 2.340614 3.924257 1.098730 0.000000 21 H 4.497483 3.798038 5.463630 1.098094 1.799547 22 O 3.077621 2.499520 4.066297 1.424950 2.075197 23 O 3.612487 3.418702 4.666733 1.424940 2.075201 21 22 23 21 H 0.000000 22 O 2.072345 0.000000 23 O 2.072350 2.296080 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 2.110586 0.703984 -0.723660 2 6 0 1.194100 1.364941 0.079456 3 6 0 1.193997 -1.364931 0.079507 4 6 0 2.110590 -0.704072 -0.723601 5 1 0 2.650979 1.244112 -1.498685 6 1 0 2.651001 -1.244264 -1.498566 7 6 0 -0.758208 0.694358 -0.974481 8 1 0 -0.505690 1.345177 -1.794952 9 6 0 -0.758155 -0.694470 -0.974376 10 1 0 -0.505841 -1.345312 -1.794904 11 1 0 1.089019 -2.445105 -0.011484 12 1 0 1.089047 2.445094 -0.011695 13 6 0 0.787428 -0.779155 1.416225 14 1 0 -0.186840 -1.184534 1.710509 15 1 0 1.499526 -1.141799 2.170562 16 6 0 0.787443 0.779271 1.416177 17 1 0 -0.186834 1.184690 1.710390 18 1 0 1.499499 1.141943 2.170545 19 6 0 -2.400306 0.000038 0.420201 20 1 0 -2.194506 0.000102 1.499485 21 1 0 -3.484257 0.000057 0.244531 22 8 0 -1.813730 1.148043 -0.186837 23 8 0 -1.813765 -1.148036 -0.186716 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9093565 1.0139394 0.9497298 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 650.6365370983 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= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 2 - exo - real\start from product\TS_berny_dft.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000158 -0.002117 0.000037 Ang= 0.24 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=164757868. 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) = -500.488665578 A.U. after 11 cycles NFock= 11 Conv=0.64D-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 -0.000035546 0.000063334 0.000007411 2 6 0.000349383 -0.000043701 -0.000028944 3 6 0.000361271 0.000048891 -0.000023960 4 6 -0.000047362 -0.000065167 0.000008144 5 1 0.000015762 0.000006931 0.000024621 6 1 0.000015067 -0.000007396 0.000023909 7 6 -0.000274217 -0.000243633 0.000054478 8 1 0.000049118 0.000005950 0.000043750 9 6 -0.000293930 0.000243913 0.000047255 10 1 0.000054794 -0.000006578 0.000048654 11 1 -0.000036879 0.000006441 0.000009220 12 1 -0.000032110 -0.000005698 0.000012841 13 6 -0.000000166 0.000014248 0.000014433 14 1 -0.000011702 0.000089219 0.000078185 15 1 0.000023993 0.000002979 -0.000048286 16 6 -0.000000711 -0.000015258 0.000019017 17 1 -0.000009429 -0.000089935 0.000076026 18 1 0.000023853 -0.000002933 -0.000048781 19 6 -0.000091847 -0.000000416 -0.000603294 20 1 0.000197253 0.000000154 -0.000114030 21 1 0.000071241 -0.000000906 -0.000029094 22 8 -0.000166653 -0.000156954 0.000213564 23 8 -0.000161182 0.000156515 0.000214879 ------------------------------------------------------------------- Cartesian Forces: Max 0.000603294 RMS 0.000133515 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000323689 RMS 0.000062117 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.04201 0.00052 0.00119 0.00208 0.00369 Eigenvalues --- 0.00705 0.01368 0.01400 0.01492 0.01500 Eigenvalues --- 0.01822 0.01976 0.02290 0.02364 0.02508 Eigenvalues --- 0.02903 0.03107 0.03306 0.03318 0.03725 Eigenvalues --- 0.04102 0.04284 0.04725 0.05029 0.05274 Eigenvalues --- 0.05284 0.05447 0.05484 0.06209 0.06462 Eigenvalues --- 0.08225 0.08326 0.08867 0.09323 0.11184 Eigenvalues --- 0.11770 0.12149 0.12713 0.15476 0.16220 Eigenvalues --- 0.16904 0.18876 0.22984 0.23902 0.25514 Eigenvalues --- 0.26023 0.27569 0.28222 0.29809 0.30385 Eigenvalues --- 0.30982 0.32063 0.33283 0.33970 0.35161 Eigenvalues --- 0.35182 0.36041 0.36144 0.38803 0.38925 Eigenvalues --- 0.40718 0.40975 0.43208 Eigenvectors required to have negative eigenvalues: R4 R8 D58 D60 D63 1 0.56364 0.56296 -0.17311 0.17302 0.14711 D67 R13 D56 D54 D3 1 -0.14702 -0.13291 -0.11388 0.11380 -0.10526 RFO step: Lambda0=2.405218339D-06 Lambda=-7.98545714D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00186460 RMS(Int)= 0.00000312 Iteration 2 RMS(Cart)= 0.00000255 RMS(Int)= 0.00000167 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000167 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61971 -0.00006 0.00000 0.00048 0.00048 2.62019 R2 2.66084 0.00001 0.00000 -0.00050 -0.00050 2.66034 R3 2.05661 -0.00001 0.00000 -0.00003 -0.00003 2.05659 R4 4.37991 0.00024 0.00000 -0.00325 -0.00324 4.37667 R5 2.05804 0.00000 0.00000 0.00001 0.00001 2.05806 R6 2.86292 -0.00003 0.00000 0.00031 0.00031 2.86323 R7 2.61975 -0.00007 0.00000 0.00037 0.00037 2.62012 R8 4.37955 0.00024 0.00000 -0.00157 -0.00157 4.37799 R9 2.05805 0.00000 0.00000 0.00001 0.00001 2.05805 R10 2.86295 -0.00004 0.00000 0.00023 0.00023 2.86318 R11 2.05661 0.00000 0.00000 -0.00002 -0.00002 2.05660 R12 2.03574 -0.00002 0.00000 0.00005 0.00005 2.03579 R13 2.62450 -0.00016 0.00000 0.00068 0.00068 2.62519 R14 2.63231 -0.00001 0.00000 -0.00007 -0.00006 2.63225 R15 2.03576 -0.00002 0.00000 0.00000 0.00000 2.03576 R16 2.63238 -0.00001 0.00000 -0.00027 -0.00027 2.63212 R17 2.07021 0.00002 0.00000 0.00005 0.00004 2.07025 R18 2.07665 -0.00002 0.00000 -0.00007 -0.00007 2.07659 R19 2.94500 -0.00014 0.00000 -0.00043 -0.00044 2.94456 R20 4.42318 0.00003 0.00000 0.01169 0.01170 4.43487 R21 2.07021 0.00002 0.00000 0.00002 0.00002 2.07023 R22 2.07666 -0.00002 0.00000 -0.00008 -0.00008 2.07658 R23 4.42312 0.00003 0.00000 0.01170 0.01170 4.43482 R24 2.07630 0.00007 0.00000 -0.00015 -0.00015 2.07615 R25 2.07510 -0.00006 0.00000 -0.00017 -0.00017 2.07493 R26 2.69276 -0.00032 0.00000 -0.00115 -0.00115 2.69161 R27 2.69275 -0.00032 0.00000 -0.00110 -0.00110 2.69165 A1 2.06776 -0.00002 0.00000 -0.00029 -0.00029 2.06747 A2 2.09925 0.00001 0.00000 0.00011 0.00011 2.09936 A3 2.09016 0.00002 0.00000 0.00030 0.00030 2.09046 A4 1.72692 0.00007 0.00000 0.00063 0.00063 1.72755 A5 2.08078 -0.00001 0.00000 -0.00009 -0.00009 2.08069 A6 2.09936 0.00002 0.00000 -0.00041 -0.00041 2.09895 A7 1.73924 -0.00002 0.00000 0.00051 0.00051 1.73974 A8 1.63411 -0.00007 0.00000 0.00102 0.00102 1.63512 A9 2.01681 -0.00001 0.00000 -0.00045 -0.00045 2.01636 A10 1.72701 0.00007 0.00000 0.00028 0.00028 1.72729 A11 2.08075 -0.00001 0.00000 -0.00001 -0.00001 2.08074 A12 2.09932 0.00002 0.00000 -0.00023 -0.00023 2.09908 A13 1.73934 -0.00002 0.00000 0.00042 0.00042 1.73976 A14 1.63416 -0.00006 0.00000 0.00068 0.00068 1.63484 A15 2.01677 -0.00001 0.00000 -0.00036 -0.00036 2.01642 A16 2.06772 -0.00002 0.00000 -0.00016 -0.00016 2.06757 A17 2.09016 0.00002 0.00000 0.00028 0.00028 2.09045 A18 2.09927 0.00000 0.00000 0.00006 0.00006 2.09932 A19 1.54488 -0.00007 0.00000 0.00000 0.00000 1.54488 A20 1.86425 -0.00001 0.00000 0.00015 0.00015 1.86440 A21 1.86181 0.00011 0.00000 0.00304 0.00304 1.86485 A22 2.21954 0.00003 0.00000 -0.00117 -0.00117 2.21837 A23 1.99491 -0.00001 0.00000 -0.00024 -0.00025 1.99466 A24 1.90253 -0.00002 0.00000 -0.00036 -0.00036 1.90217 A25 1.86436 -0.00002 0.00000 -0.00025 -0.00025 1.86411 A26 1.54509 -0.00007 0.00000 -0.00062 -0.00062 1.54447 A27 1.86188 0.00011 0.00000 0.00291 0.00291 1.86480 A28 2.21944 0.00003 0.00000 -0.00086 -0.00086 2.21858 A29 1.90246 -0.00002 0.00000 -0.00016 -0.00016 1.90230 A30 1.99484 -0.00001 0.00000 -0.00005 -0.00005 1.99480 A31 1.90986 0.00000 0.00000 0.00062 0.00062 1.91048 A32 1.87986 -0.00001 0.00000 -0.00018 -0.00018 1.87968 A33 1.96776 0.00000 0.00000 -0.00018 -0.00018 1.96758 A34 1.84396 0.00003 0.00000 0.00035 0.00035 1.84431 A35 1.94986 -0.00001 0.00000 -0.00082 -0.00082 1.94904 A36 1.90712 -0.00001 0.00000 0.00026 0.00026 1.90738 A37 2.15474 0.00002 0.00000 0.00110 0.00109 2.15583 A38 1.96775 0.00000 0.00000 -0.00016 -0.00016 1.96759 A39 1.90987 0.00000 0.00000 0.00060 0.00061 1.91047 A40 1.87987 -0.00001 0.00000 -0.00023 -0.00023 1.87964 A41 1.94987 -0.00001 0.00000 -0.00083 -0.00083 1.94904 A42 1.90711 -0.00001 0.00000 0.00028 0.00028 1.90739 A43 1.84394 0.00003 0.00000 0.00039 0.00040 1.84434 A44 2.15476 0.00002 0.00000 0.00103 0.00102 2.15579 A45 1.91988 0.00011 0.00000 0.00080 0.00080 1.92069 A46 1.91911 -0.00013 0.00000 -0.00110 -0.00110 1.91801 A47 1.91913 -0.00013 0.00000 -0.00116 -0.00116 1.91797 A48 1.91578 -0.00001 0.00000 0.00041 0.00041 1.91618 A49 1.91580 -0.00001 0.00000 0.00035 0.00035 1.91615 A50 1.87362 0.00017 0.00000 0.00069 0.00069 1.87431 A51 1.06133 -0.00005 0.00000 -0.00404 -0.00403 1.05730 A52 1.82264 0.00011 0.00000 0.00105 0.00105 1.82369 A53 1.82265 0.00011 0.00000 0.00109 0.00109 1.82374 A54 1.86545 -0.00006 0.00000 0.00001 0.00001 1.86546 A55 1.86547 -0.00006 0.00000 -0.00003 -0.00003 1.86544 D1 -1.13896 0.00002 0.00000 0.00014 0.00014 -1.13882 D2 -2.99615 0.00000 0.00000 -0.00083 -0.00083 -2.99698 D3 0.59870 -0.00001 0.00000 0.00163 0.00163 0.60033 D4 1.75902 0.00003 0.00000 0.00078 0.00078 1.75980 D5 -0.09817 0.00001 0.00000 -0.00019 -0.00019 -0.09836 D6 -2.78651 0.00000 0.00000 0.00227 0.00227 -2.78424 D7 0.00010 0.00000 0.00000 -0.00026 -0.00026 -0.00016 D8 2.89930 0.00001 0.00000 0.00059 0.00059 2.89989 D9 -2.89918 -0.00001 0.00000 -0.00087 -0.00087 -2.90005 D10 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D11 -1.25773 0.00000 0.00000 0.00129 0.00129 -1.25644 D12 0.98634 0.00000 0.00000 0.00007 0.00007 0.98641 D13 3.01905 0.00002 0.00000 0.00121 0.00121 3.02027 D14 0.86934 0.00001 0.00000 0.00154 0.00154 0.87088 D15 3.11341 0.00001 0.00000 0.00032 0.00032 3.11373 D16 -1.13705 0.00003 0.00000 0.00145 0.00145 -1.13560 D17 2.90604 -0.00002 0.00000 0.00138 0.00138 2.90741 D18 -1.13308 -0.00002 0.00000 0.00016 0.00016 -1.13292 D19 0.89964 0.00000 0.00000 0.00130 0.00130 0.90094 D20 -0.56709 0.00000 0.00000 -0.00163 -0.00163 -0.56872 D21 -2.74846 0.00001 0.00000 -0.00089 -0.00089 -2.74935 D22 1.53830 -0.00002 0.00000 -0.00154 -0.00154 1.53676 D23 1.22290 0.00005 0.00000 -0.00035 -0.00035 1.22256 D24 -0.95847 0.00006 0.00000 0.00039 0.00039 -0.95807 D25 -2.95489 0.00003 0.00000 -0.00026 -0.00026 -2.95515 D26 3.01194 -0.00001 0.00000 0.00066 0.00065 3.01259 D27 0.83057 0.00001 0.00000 0.00139 0.00139 0.83196 D28 -1.16586 -0.00002 0.00000 0.00074 0.00074 -1.16512 D29 1.13890 -0.00002 0.00000 -0.00016 -0.00016 1.13874 D30 -1.75900 -0.00003 0.00000 -0.00105 -0.00105 -1.76005 D31 2.99626 0.00000 0.00000 0.00051 0.00051 2.99677 D32 0.09836 -0.00001 0.00000 -0.00038 -0.00038 0.09798 D33 -0.59887 0.00001 0.00000 -0.00108 -0.00108 -0.59995 D34 2.78642 0.00000 0.00000 -0.00197 -0.00197 2.78445 D35 -0.98630 0.00000 0.00000 -0.00004 -0.00004 -0.98634 D36 1.25776 0.00000 0.00000 -0.00123 -0.00123 1.25653 D37 -3.01903 -0.00002 0.00000 -0.00116 -0.00116 -3.02018 D38 -3.11341 -0.00001 0.00000 -0.00023 -0.00023 -3.11364 D39 -0.86935 -0.00001 0.00000 -0.00142 -0.00142 -0.87078 D40 1.13705 -0.00003 0.00000 -0.00135 -0.00135 1.13570 D41 1.13309 0.00002 0.00000 -0.00008 -0.00008 1.13301 D42 -2.90603 0.00002 0.00000 -0.00127 -0.00127 -2.90731 D43 -0.89963 0.00000 0.00000 -0.00120 -0.00120 -0.90083 D44 2.74859 -0.00001 0.00000 0.00024 0.00023 2.74882 D45 -1.53816 0.00002 0.00000 0.00087 0.00087 -1.53730 D46 0.56723 0.00000 0.00000 0.00096 0.00096 0.56819 D47 0.95846 -0.00006 0.00000 -0.00046 -0.00046 0.95800 D48 2.95490 -0.00003 0.00000 0.00017 0.00017 2.95507 D49 -1.22290 -0.00005 0.00000 0.00027 0.00027 -1.22263 D50 -0.83070 -0.00001 0.00000 -0.00121 -0.00121 -0.83192 D51 1.16573 0.00003 0.00000 -0.00058 -0.00058 1.16515 D52 -3.01206 0.00001 0.00000 -0.00049 -0.00049 -3.01255 D53 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D54 -1.76754 0.00010 0.00000 0.00142 0.00142 -1.76612 D55 2.00555 0.00011 0.00000 0.00319 0.00319 2.00875 D56 1.76719 -0.00010 0.00000 -0.00042 -0.00042 1.76677 D57 -0.00033 0.00000 0.00000 0.00101 0.00101 0.00067 D58 -2.51043 0.00001 0.00000 0.00278 0.00278 -2.50765 D59 -2.00548 -0.00011 0.00000 -0.00345 -0.00345 -2.00893 D60 2.51018 -0.00001 0.00000 -0.00203 -0.00203 2.50815 D61 0.00009 0.00000 0.00000 -0.00026 -0.00026 -0.00017 D62 -1.90744 -0.00008 0.00000 -0.00189 -0.00189 -1.90933 D63 2.69920 -0.00005 0.00000 -0.00328 -0.00328 2.69592 D64 0.09960 -0.00005 0.00000 -0.00031 -0.00031 0.09929 D65 1.90743 0.00008 0.00000 0.00187 0.00187 1.90930 D66 -0.09974 0.00005 0.00000 0.00072 0.00072 -0.09902 D67 -2.69896 0.00004 0.00000 0.00256 0.00256 -2.69640 D68 -1.77942 0.00005 0.00000 0.00515 0.00515 -1.77427 D69 2.48431 0.00004 0.00000 0.00488 0.00487 2.48919 D70 0.41228 0.00004 0.00000 0.00479 0.00479 0.41707 D71 -0.00006 0.00000 0.00000 0.00034 0.00034 0.00028 D72 2.15934 -0.00001 0.00000 0.00038 0.00038 2.15973 D73 -2.08979 0.00001 0.00000 0.00055 0.00055 -2.08924 D74 -2.15945 0.00001 0.00000 0.00029 0.00029 -2.15916 D75 -0.00005 0.00000 0.00000 0.00033 0.00033 0.00028 D76 2.03401 0.00003 0.00000 0.00050 0.00050 2.03450 D77 2.08966 -0.00001 0.00000 0.00018 0.00018 2.08984 D78 -2.03413 -0.00003 0.00000 0.00022 0.00022 -2.03390 D79 -0.00007 0.00000 0.00000 0.00039 0.00039 0.00032 D80 -0.44626 -0.00004 0.00000 -0.00499 -0.00499 -0.45125 D81 1.27612 0.00002 0.00000 -0.00499 -0.00499 1.27113 D82 1.77949 -0.00005 0.00000 -0.00565 -0.00565 1.77383 D83 -0.41222 -0.00004 0.00000 -0.00530 -0.00530 -0.41751 D84 -2.48423 -0.00004 0.00000 -0.00543 -0.00543 -2.48966 D85 0.44623 0.00004 0.00000 0.00522 0.00522 0.45145 D86 -1.27613 -0.00002 0.00000 0.00528 0.00528 -1.27085 D87 2.59171 0.00001 0.00000 0.00190 0.00190 2.59362 D88 -2.59169 -0.00001 0.00000 -0.00198 -0.00197 -2.59366 D89 -1.57960 -0.00002 0.00000 0.00222 0.00221 -1.57739 D90 -0.47982 -0.00003 0.00000 -0.00166 -0.00166 -0.48148 D91 0.47981 0.00003 0.00000 0.00169 0.00169 0.48150 D92 1.57960 0.00002 0.00000 -0.00219 -0.00218 1.57741 D93 1.92789 -0.00007 0.00000 -0.00095 -0.00095 1.92694 D94 -2.24096 -0.00002 0.00000 -0.00040 -0.00040 -2.24136 D95 -0.15948 0.00006 0.00000 0.00066 0.00066 -0.15882 D96 -1.92783 0.00007 0.00000 0.00075 0.00076 -1.92707 D97 2.24100 0.00002 0.00000 0.00027 0.00027 2.24128 D98 0.15953 -0.00006 0.00000 -0.00082 -0.00082 0.15872 Item Value Threshold Converged? Maximum Force 0.000324 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.009894 0.001800 NO RMS Displacement 0.001864 0.001200 NO Predicted change in Energy=-2.790035D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.118602 0.704678 -0.656512 2 6 0 1.175995 1.364728 0.117011 3 6 0 1.176936 -1.364553 0.115714 4 6 0 2.118983 -0.703112 -0.657228 5 1 0 2.684116 1.245654 -1.412776 6 1 0 2.684798 -1.242999 -1.414051 7 6 0 -0.740103 0.695031 -0.998376 8 1 0 -0.460916 1.345431 -1.810529 9 6 0 -0.740014 -0.694159 -0.999238 10 1 0 -0.460248 -1.343684 -1.811870 11 1 0 1.075447 -2.444765 0.021236 12 1 0 1.074036 2.445008 0.023788 13 6 0 0.728601 -0.779818 1.439610 14 1 0 -0.254623 -1.184733 1.703228 15 1 0 1.416903 -1.143004 2.215418 16 6 0 0.728275 0.778377 1.440433 17 1 0 -0.255041 1.182592 1.704754 18 1 0 1.416666 1.141041 2.216398 19 6 0 -2.430300 -0.000596 0.336058 20 1 0 -2.261520 -0.001214 1.421667 21 1 0 -3.507356 -0.000668 0.122596 22 8 0 -1.822973 1.147675 -0.248210 23 8 0 -1.822597 -1.148025 -0.249524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386546 0.000000 3 C 2.400997 2.729281 0.000000 4 C 1.407791 2.400966 1.386505 0.000000 5 H 1.088300 2.151477 3.379505 2.165160 0.000000 6 H 2.165154 3.379479 2.151419 1.088304 2.488654 7 C 2.879090 2.316034 3.026239 3.200868 3.492876 8 H 2.897625 2.528885 3.706343 3.490345 3.171653 9 C 3.200921 3.025908 2.316732 2.879395 3.957089 10 H 3.490144 3.705856 2.529108 2.897578 4.092795 11 H 3.386223 3.812023 1.089075 2.140709 4.273570 12 H 2.140718 1.089078 3.812059 3.386201 2.468709 13 C 2.920540 2.559004 1.515130 2.517097 4.007827 14 H 3.843234 3.326034 2.145203 3.381970 4.924678 15 H 3.486300 3.278729 2.124952 2.989735 4.524964 16 C 2.517065 1.515159 2.558970 2.920456 3.490625 17 H 3.382034 2.145219 3.326192 3.843284 4.285045 18 H 2.989437 2.124943 3.278467 3.485955 3.845553 19 C 4.709046 3.862312 3.862781 4.709153 5.546964 20 H 4.899242 3.922299 3.922650 4.899313 5.835071 21 H 5.723279 4.878331 4.878813 5.723394 6.499615 22 O 3.987351 3.028912 3.929782 4.373983 4.656142 23 O 4.373922 3.929354 3.029435 3.987508 5.233862 6 7 8 9 10 6 H 0.000000 7 C 3.957107 0.000000 8 H 4.093004 1.077292 0.000000 9 C 3.493227 1.389190 2.212694 0.000000 10 H 3.171705 2.212792 2.689115 1.077276 0.000000 11 H 2.468663 3.767513 4.481223 2.720642 2.632682 12 H 4.273562 2.719988 2.632463 3.767191 4.480832 13 C 3.490648 3.205627 4.061408 2.848184 3.507624 14 H 4.284976 3.326841 4.334833 2.789192 3.524693 15 H 3.845854 4.284801 5.091832 3.897149 4.447810 16 C 4.007745 2.847959 3.507774 3.205656 4.061183 17 H 4.924742 2.789249 3.525069 3.327006 4.334838 18 H 4.524595 3.896838 4.447834 4.284804 5.091523 19 C 5.547132 2.263046 3.209065 2.262987 3.209141 20 H 5.835185 2.942120 3.937349 2.942097 3.937330 21 H 6.499803 3.065659 3.850941 3.065554 3.851067 22 O 5.233976 1.392926 2.082102 2.264772 3.241747 23 O 4.656367 2.264824 3.241640 1.392857 2.082115 11 12 13 14 15 11 H 0.000000 12 H 4.889774 0.000000 13 C 2.214529 3.538838 0.000000 14 H 2.487141 4.214365 1.095528 0.000000 15 H 2.574025 4.218368 1.098882 1.748737 0.000000 16 C 3.538827 2.214518 1.558195 2.211098 2.183236 17 H 4.214517 2.487124 2.211087 2.367325 2.909394 18 H 4.218196 2.573959 2.183239 2.909601 2.284046 19 C 4.285247 4.284724 3.435647 2.829294 4.431485 20 H 4.366635 4.366233 3.089882 2.346833 3.932495 21 H 5.194803 5.194251 4.503880 3.805349 5.471121 22 O 4.623751 3.185862 3.615867 3.421689 4.670489 23 O 3.186457 4.623317 3.081779 2.504621 4.070666 16 17 18 19 20 16 C 0.000000 17 H 1.095520 0.000000 18 H 1.098876 1.748745 0.000000 19 C 3.435555 2.829313 4.431497 0.000000 20 H 3.089820 2.346804 3.932607 1.098651 0.000000 21 H 4.503795 3.805375 5.471151 1.098005 1.799915 22 O 3.081682 2.504735 4.070577 1.424339 2.073827 23 O 3.615788 3.421726 4.670484 1.424360 2.073815 21 22 23 21 H 0.000000 22 O 2.072036 0.000000 23 O 2.072032 2.295700 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 2.110099 0.704240 -0.725595 2 6 0 1.193985 1.364628 0.078852 3 6 0 1.194581 -1.364653 0.078330 4 6 0 2.110300 -0.703551 -0.725909 5 1 0 2.650040 1.244927 -1.500525 6 1 0 2.650405 -1.243726 -1.501087 7 6 0 -0.758449 0.694836 -0.971574 8 1 0 -0.506532 1.344966 -1.792809 9 6 0 -0.758542 -0.694354 -0.972029 10 1 0 -0.506206 -1.344149 -1.793378 11 1 0 1.089868 -2.444881 -0.012380 12 1 0 1.089082 2.444893 -0.011225 13 6 0 0.790878 -0.779479 1.416318 14 1 0 -0.183017 -1.184199 1.712820 15 1 0 1.504723 -1.142522 2.168758 16 6 0 0.790751 0.778717 1.416692 17 1 0 -0.183122 1.183126 1.713660 18 1 0 1.504771 1.141524 2.169072 19 6 0 -2.403107 -0.000199 0.418894 20 1 0 -2.198082 -0.000521 1.498245 21 1 0 -3.486705 -0.000203 0.241604 22 8 0 -1.815552 1.147829 -0.185715 23 8 0 -1.815472 -1.147871 -0.186363 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100619 1.0129587 0.9488555 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 650.5604228876 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= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 2 - exo - real\start from product\TS_berny_dft.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000152 -0.000343 -0.000036 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=164757868. 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) = -500.488668678 A.U. after 9 cycles NFock= 9 Conv=0.66D-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 -0.000041471 0.000054398 0.000007410 2 6 0.000115241 -0.000012371 0.000025704 3 6 0.000094354 0.000007934 0.000021288 4 6 -0.000025633 -0.000052128 0.000001989 5 1 0.000004735 0.000004739 0.000007833 6 1 0.000005232 -0.000004152 0.000008501 7 6 -0.000069655 -0.000133289 -0.000039810 8 1 0.000026611 0.000017588 0.000034762 9 6 -0.000040393 0.000130686 -0.000029444 10 1 0.000020065 -0.000017904 0.000028810 11 1 -0.000025676 0.000005342 -0.000012648 12 1 -0.000031041 -0.000006286 -0.000015421 13 6 -0.000006038 -0.000001502 -0.000032106 14 1 0.000005198 0.000010697 0.000045637 15 1 0.000011637 -0.000000094 -0.000006586 16 6 -0.000006825 0.000002809 -0.000039058 17 1 0.000002350 -0.000010359 0.000048048 18 1 0.000012486 0.000000560 -0.000006286 19 6 -0.000095581 0.000001144 -0.000003912 20 1 0.000016315 0.000000128 0.000010588 21 1 0.000003234 0.000001106 -0.000014711 22 8 0.000014817 0.000070429 -0.000018920 23 8 0.000010037 -0.000069474 -0.000021668 ------------------------------------------------------------------- Cartesian Forces: Max 0.000133289 RMS 0.000039902 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000050559 RMS 0.000013009 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.04018 0.00054 0.00103 0.00208 0.00370 Eigenvalues --- 0.00462 0.01368 0.01439 0.01478 0.01492 Eigenvalues --- 0.01811 0.01977 0.02290 0.02358 0.02508 Eigenvalues --- 0.02905 0.03107 0.03310 0.03318 0.03725 Eigenvalues --- 0.04103 0.04284 0.04725 0.05000 0.05274 Eigenvalues --- 0.05287 0.05447 0.05477 0.06161 0.06462 Eigenvalues --- 0.08225 0.08322 0.08875 0.09331 0.11184 Eigenvalues --- 0.11771 0.12149 0.12714 0.15477 0.16192 Eigenvalues --- 0.16905 0.18894 0.23027 0.23903 0.25516 Eigenvalues --- 0.26020 0.27566 0.28222 0.29801 0.30385 Eigenvalues --- 0.30981 0.32061 0.33287 0.33981 0.35161 Eigenvalues --- 0.35182 0.36041 0.36144 0.38803 0.38925 Eigenvalues --- 0.40718 0.40982 0.43202 Eigenvectors required to have negative eigenvalues: R8 R4 D60 D58 D67 1 0.56915 0.56404 0.17059 -0.16813 -0.14712 D63 R13 D54 D56 D33 1 0.14480 -0.13201 0.11945 -0.11613 0.10550 RFO step: Lambda0=2.315055706D-07 Lambda=-1.08741665D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00133419 RMS(Int)= 0.00000205 Iteration 2 RMS(Cart)= 0.00000179 RMS(Int)= 0.00000103 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000103 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62019 -0.00005 0.00000 -0.00004 -0.00004 2.62016 R2 2.66034 0.00003 0.00000 -0.00006 -0.00006 2.66028 R3 2.05659 0.00000 0.00000 0.00002 0.00002 2.05660 R4 4.37667 0.00005 0.00000 0.00183 0.00183 4.37850 R5 2.05806 0.00000 0.00000 -0.00003 -0.00003 2.05803 R6 2.86323 -0.00001 0.00000 -0.00021 -0.00021 2.86302 R7 2.62012 -0.00004 0.00000 0.00039 0.00039 2.62051 R8 4.37799 0.00004 0.00000 -0.00513 -0.00513 4.37286 R9 2.05805 0.00000 0.00000 0.00000 0.00000 2.05805 R10 2.86318 -0.00001 0.00000 0.00010 0.00010 2.86328 R11 2.05660 0.00000 0.00000 -0.00003 -0.00003 2.05657 R12 2.03579 -0.00001 0.00000 -0.00011 -0.00011 2.03568 R13 2.62519 -0.00005 0.00000 0.00004 0.00004 2.62523 R14 2.63225 0.00002 0.00000 -0.00032 -0.00032 2.63193 R15 2.03576 -0.00001 0.00000 0.00006 0.00006 2.03582 R16 2.63212 0.00002 0.00000 0.00042 0.00042 2.63254 R17 2.07025 0.00002 0.00000 -0.00001 -0.00001 2.07024 R18 2.07659 0.00000 0.00000 0.00000 0.00000 2.07658 R19 2.94456 -0.00001 0.00000 -0.00007 -0.00007 2.94449 R20 4.43487 0.00002 0.00000 0.00953 0.00953 4.44440 R21 2.07023 0.00002 0.00000 0.00007 0.00007 2.07030 R22 2.07658 0.00000 0.00000 0.00005 0.00005 2.07663 R23 4.43482 0.00001 0.00000 0.00932 0.00932 4.44414 R24 2.07615 0.00005 0.00000 0.00000 0.00000 2.07615 R25 2.07493 0.00000 0.00000 0.00000 0.00000 2.07493 R26 2.69161 0.00003 0.00000 0.00046 0.00046 2.69207 R27 2.69165 0.00004 0.00000 0.00022 0.00022 2.69187 A1 2.06747 0.00000 0.00000 0.00014 0.00014 2.06761 A2 2.09936 0.00000 0.00000 -0.00007 -0.00007 2.09929 A3 2.09046 0.00000 0.00000 0.00005 0.00005 2.09051 A4 1.72755 0.00000 0.00000 -0.00075 -0.00075 1.72679 A5 2.08069 0.00000 0.00000 0.00027 0.00027 2.08096 A6 2.09895 0.00000 0.00000 0.00003 0.00003 2.09898 A7 1.73974 -0.00001 0.00000 -0.00050 -0.00051 1.73924 A8 1.63512 0.00000 0.00000 0.00015 0.00015 1.63527 A9 2.01636 0.00000 0.00000 0.00019 0.00019 2.01655 A10 1.72729 0.00000 0.00000 0.00063 0.00064 1.72793 A11 2.08074 0.00000 0.00000 0.00002 0.00002 2.08076 A12 2.09908 0.00000 0.00000 -0.00071 -0.00071 2.09837 A13 1.73976 -0.00001 0.00000 -0.00046 -0.00046 1.73929 A14 1.63484 0.00000 0.00000 0.00169 0.00169 1.63653 A15 2.01642 0.00000 0.00000 -0.00014 -0.00014 2.01628 A16 2.06757 -0.00001 0.00000 -0.00037 -0.00037 2.06719 A17 2.09045 0.00001 0.00000 0.00012 0.00012 2.09057 A18 2.09932 0.00000 0.00000 0.00016 0.00016 2.09948 A19 1.54488 -0.00002 0.00000 -0.00165 -0.00165 1.54323 A20 1.86440 0.00000 0.00000 -0.00072 -0.00072 1.86368 A21 1.86485 0.00000 0.00000 0.00053 0.00053 1.86538 A22 2.21837 0.00001 0.00000 0.00055 0.00055 2.21891 A23 1.99466 -0.00002 0.00000 0.00018 0.00018 1.99484 A24 1.90217 0.00002 0.00000 0.00047 0.00047 1.90264 A25 1.86411 0.00000 0.00000 0.00084 0.00084 1.86494 A26 1.54447 -0.00002 0.00000 0.00063 0.00063 1.54511 A27 1.86480 0.00000 0.00000 0.00091 0.00090 1.86570 A28 2.21858 0.00001 0.00000 -0.00062 -0.00062 2.21796 A29 1.90230 0.00002 0.00000 -0.00027 -0.00027 1.90203 A30 1.99480 -0.00002 0.00000 -0.00056 -0.00056 1.99423 A31 1.91048 0.00001 0.00000 0.00065 0.00065 1.91113 A32 1.87968 -0.00001 0.00000 -0.00039 -0.00039 1.87928 A33 1.96758 0.00000 0.00000 -0.00001 -0.00001 1.96757 A34 1.84431 0.00000 0.00000 0.00001 0.00001 1.84432 A35 1.94904 -0.00001 0.00000 -0.00018 -0.00018 1.94886 A36 1.90738 0.00000 0.00000 -0.00008 -0.00008 1.90730 A37 2.15583 0.00001 0.00000 -0.00009 -0.00010 2.15573 A38 1.96759 0.00000 0.00000 -0.00010 -0.00010 1.96749 A39 1.91047 0.00001 0.00000 0.00064 0.00064 1.91112 A40 1.87964 -0.00001 0.00000 -0.00013 -0.00013 1.87951 A41 1.94904 -0.00001 0.00000 -0.00013 -0.00013 1.94890 A42 1.90739 0.00000 0.00000 -0.00013 -0.00013 1.90726 A43 1.84434 0.00000 0.00000 -0.00016 -0.00016 1.84418 A44 2.15579 0.00001 0.00000 0.00033 0.00033 2.15611 A45 1.92069 0.00002 0.00000 0.00020 0.00020 1.92089 A46 1.91801 -0.00001 0.00000 -0.00021 -0.00021 1.91780 A47 1.91797 -0.00001 0.00000 0.00002 0.00002 1.91799 A48 1.91618 0.00000 0.00000 -0.00011 -0.00011 1.91608 A49 1.91615 0.00000 0.00000 0.00007 0.00007 1.91623 A50 1.87431 0.00000 0.00000 0.00002 0.00002 1.87432 A51 1.05730 -0.00001 0.00000 -0.00265 -0.00265 1.05465 A52 1.82369 0.00001 0.00000 -0.00016 -0.00017 1.82352 A53 1.82374 0.00001 0.00000 -0.00052 -0.00052 1.82322 A54 1.86546 -0.00002 0.00000 -0.00005 -0.00005 1.86542 A55 1.86544 -0.00001 0.00000 0.00009 0.00009 1.86553 D1 -1.13882 0.00000 0.00000 0.00016 0.00016 -1.13866 D2 -2.99698 0.00001 0.00000 0.00115 0.00115 -2.99583 D3 0.60033 0.00000 0.00000 -0.00012 -0.00012 0.60021 D4 1.75980 0.00000 0.00000 0.00071 0.00071 1.76051 D5 -0.09836 0.00001 0.00000 0.00170 0.00170 -0.09667 D6 -2.78424 0.00000 0.00000 0.00043 0.00043 -2.78381 D7 -0.00016 0.00000 0.00000 0.00093 0.00093 0.00077 D8 2.89989 0.00000 0.00000 0.00053 0.00053 2.90043 D9 -2.90005 0.00000 0.00000 0.00040 0.00040 -2.89965 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 D11 -1.25644 0.00000 0.00000 0.00014 0.00014 -1.25630 D12 0.98641 0.00000 0.00000 -0.00003 -0.00003 0.98638 D13 3.02027 0.00002 0.00000 0.00043 0.00043 3.02069 D14 0.87088 -0.00001 0.00000 0.00006 0.00006 0.87094 D15 3.11373 0.00000 0.00000 -0.00011 -0.00011 3.11362 D16 -1.13560 0.00002 0.00000 0.00034 0.00034 -1.13526 D17 2.90741 -0.00001 0.00000 0.00021 0.00021 2.90763 D18 -1.13292 0.00000 0.00000 0.00004 0.00004 -1.13288 D19 0.90094 0.00002 0.00000 0.00050 0.00050 0.90143 D20 -0.56872 0.00000 0.00000 0.00059 0.00059 -0.56813 D21 -2.74935 0.00000 0.00000 0.00035 0.00035 -2.74900 D22 1.53676 0.00000 0.00000 0.00028 0.00028 1.53704 D23 1.22256 0.00000 0.00000 -0.00020 -0.00020 1.22235 D24 -0.95807 0.00000 0.00000 -0.00044 -0.00044 -0.95852 D25 -2.95515 0.00000 0.00000 -0.00051 -0.00051 -2.95566 D26 3.01259 -0.00001 0.00000 -0.00066 -0.00066 3.01193 D27 0.83196 -0.00001 0.00000 -0.00090 -0.00090 0.83106 D28 -1.16512 -0.00001 0.00000 -0.00097 -0.00097 -1.16608 D29 1.13874 0.00000 0.00000 0.00019 0.00019 1.13893 D30 -1.76005 0.00000 0.00000 0.00060 0.00060 -1.75945 D31 2.99677 -0.00001 0.00000 0.00005 0.00005 2.99682 D32 0.09798 -0.00001 0.00000 0.00045 0.00045 0.09843 D33 -0.59995 0.00000 0.00000 -0.00202 -0.00202 -0.60197 D34 2.78445 0.00000 0.00000 -0.00162 -0.00162 2.78283 D35 -0.98634 0.00000 0.00000 -0.00029 -0.00029 -0.98663 D36 1.25653 0.00000 0.00000 -0.00054 -0.00054 1.25598 D37 -3.02018 -0.00002 0.00000 -0.00083 -0.00083 -3.02101 D38 -3.11364 0.00000 0.00000 -0.00036 -0.00036 -3.11400 D39 -0.87078 0.00001 0.00000 -0.00062 -0.00062 -0.87139 D40 1.13570 -0.00002 0.00000 -0.00090 -0.00090 1.13480 D41 1.13301 0.00000 0.00000 -0.00053 -0.00053 1.13248 D42 -2.90731 0.00000 0.00000 -0.00078 -0.00078 -2.90809 D43 -0.90083 -0.00002 0.00000 -0.00106 -0.00107 -0.90190 D44 2.74882 0.00000 0.00000 0.00266 0.00265 2.75148 D45 -1.53730 0.00000 0.00000 0.00279 0.00279 -1.53451 D46 0.56819 0.00000 0.00000 0.00241 0.00241 0.57060 D47 0.95800 0.00000 0.00000 0.00101 0.00101 0.95901 D48 2.95507 0.00000 0.00000 0.00114 0.00114 2.95621 D49 -1.22263 0.00000 0.00000 0.00077 0.00077 -1.22187 D50 -0.83192 0.00001 0.00000 0.00070 0.00070 -0.83121 D51 1.16515 0.00001 0.00000 0.00083 0.00083 1.16598 D52 -3.01255 0.00001 0.00000 0.00046 0.00046 -3.01209 D53 -0.00002 0.00000 0.00000 0.00008 0.00008 0.00006 D54 -1.76612 0.00002 0.00000 -0.00118 -0.00118 -1.76729 D55 2.00875 0.00001 0.00000 0.00144 0.00144 2.01018 D56 1.76677 -0.00002 0.00000 -0.00247 -0.00247 1.76430 D57 0.00067 0.00000 0.00000 -0.00373 -0.00373 -0.00306 D58 -2.50765 -0.00002 0.00000 -0.00112 -0.00112 -2.50877 D59 -2.00893 0.00000 0.00000 -0.00040 -0.00040 -2.00933 D60 2.50815 0.00001 0.00000 -0.00166 -0.00166 2.50650 D61 -0.00017 0.00000 0.00000 0.00096 0.00096 0.00079 D62 -1.90933 -0.00001 0.00000 -0.00127 -0.00127 -1.91060 D63 2.69592 0.00002 0.00000 0.00031 0.00031 2.69623 D64 0.09929 0.00000 0.00000 -0.00160 -0.00160 0.09770 D65 1.90930 0.00001 0.00000 0.00138 0.00138 1.91068 D66 -0.09902 0.00000 0.00000 0.00007 0.00007 -0.09895 D67 -2.69640 -0.00002 0.00000 0.00235 0.00235 -2.69404 D68 -1.77427 0.00001 0.00000 0.00466 0.00466 -1.76961 D69 2.48919 0.00001 0.00000 0.00480 0.00480 2.49399 D70 0.41707 0.00001 0.00000 0.00500 0.00500 0.42206 D71 0.00028 0.00000 0.00000 -0.00161 -0.00161 -0.00133 D72 2.15973 0.00001 0.00000 -0.00095 -0.00094 2.15878 D73 -2.08924 0.00001 0.00000 -0.00130 -0.00130 -2.09053 D74 -2.15916 -0.00001 0.00000 -0.00232 -0.00232 -2.16148 D75 0.00028 0.00000 0.00000 -0.00165 -0.00165 -0.00137 D76 2.03450 0.00000 0.00000 -0.00201 -0.00201 2.03250 D77 2.08984 -0.00001 0.00000 -0.00217 -0.00217 2.08767 D78 -2.03390 0.00000 0.00000 -0.00150 -0.00150 -2.03541 D79 0.00032 0.00000 0.00000 -0.00186 -0.00186 -0.00154 D80 -0.45125 -0.00001 0.00000 -0.00430 -0.00430 -0.45555 D81 1.27113 -0.00001 0.00000 -0.00528 -0.00528 1.26585 D82 1.77383 -0.00001 0.00000 -0.00223 -0.00223 1.77160 D83 -0.41751 -0.00001 0.00000 -0.00248 -0.00248 -0.41999 D84 -2.48966 -0.00001 0.00000 -0.00216 -0.00216 -2.49182 D85 0.45145 0.00001 0.00000 0.00318 0.00318 0.45463 D86 -1.27085 0.00001 0.00000 0.00356 0.00356 -1.26729 D87 2.59362 0.00000 0.00000 0.00159 0.00159 2.59520 D88 -2.59366 0.00000 0.00000 -0.00129 -0.00129 -2.59495 D89 -1.57739 0.00001 0.00000 0.00145 0.00145 -1.57594 D90 -0.48148 0.00001 0.00000 -0.00143 -0.00143 -0.48291 D91 0.48150 -0.00001 0.00000 0.00135 0.00135 0.48286 D92 1.57741 -0.00001 0.00000 -0.00152 -0.00152 1.57589 D93 1.92694 -0.00002 0.00000 0.00156 0.00156 1.92849 D94 -2.24136 0.00000 0.00000 0.00160 0.00160 -2.23976 D95 -0.15882 0.00001 0.00000 0.00164 0.00164 -0.15718 D96 -1.92707 0.00002 0.00000 -0.00082 -0.00082 -1.92789 D97 2.24128 0.00000 0.00000 -0.00114 -0.00114 2.24014 D98 0.15872 0.00000 0.00000 -0.00105 -0.00105 0.15766 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.007251 0.001800 NO RMS Displacement 0.001334 0.001200 NO Predicted change in Energy=-4.279543D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.118394 0.704583 -0.656653 2 6 0 1.176617 1.364963 0.117563 3 6 0 1.175520 -1.364093 0.115222 4 6 0 2.118310 -0.703175 -0.657633 5 1 0 2.683964 1.245561 -1.412886 6 1 0 2.683789 -1.243219 -1.414574 7 6 0 -0.740387 0.694724 -0.997957 8 1 0 -0.459864 1.345437 -1.809322 9 6 0 -0.739280 -0.694489 -0.998259 10 1 0 -0.459984 -1.343627 -1.811405 11 1 0 1.073406 -2.444252 0.020817 12 1 0 1.074112 2.445142 0.023933 13 6 0 0.729796 -0.779480 1.440111 14 1 0 -0.252767 -1.184255 1.706371 15 1 0 1.420106 -1.142627 2.214148 16 6 0 0.729432 0.778677 1.441065 17 1 0 -0.253700 1.182722 1.706476 18 1 0 1.418402 1.141171 2.216635 19 6 0 -2.431986 -0.001085 0.334635 20 1 0 -2.265356 -0.001408 1.420579 21 1 0 -3.508573 -0.001267 0.118820 22 8 0 -1.823522 1.147441 -0.248534 23 8 0 -1.822760 -1.148559 -0.249555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386527 0.000000 3 C 2.400880 2.729058 0.000000 4 C 1.407759 2.401023 1.386712 0.000000 5 H 1.088308 2.151424 3.379469 2.165166 0.000000 6 H 2.165190 3.379590 2.151689 1.088290 2.488780 7 C 2.879100 2.317004 3.024665 3.200326 3.493103 8 H 2.895989 2.528109 3.704039 3.488578 3.170298 9 C 3.200062 3.026063 2.314016 2.877832 3.956552 10 H 3.489506 3.706189 2.527289 2.896372 4.092325 11 H 3.386167 3.811841 1.089074 2.140903 4.273654 12 H 2.140856 1.089064 3.811678 3.386263 2.468819 13 C 2.920114 2.558793 1.515181 2.516808 4.007387 14 H 3.843696 3.326554 2.145716 3.382596 4.925257 15 H 3.484436 3.277647 2.124702 2.987931 4.522848 16 C 2.516968 1.515046 2.558968 2.920514 3.490446 17 H 3.382281 2.145615 3.325812 3.843442 4.285352 18 H 2.989379 2.124771 3.278914 3.486101 3.845253 19 C 4.710264 3.864612 3.862646 4.709853 5.548054 20 H 4.902100 3.925812 3.924347 4.901833 5.837741 21 H 5.723840 4.880327 4.878323 5.723405 6.499863 22 O 3.987654 3.030210 3.928661 4.373806 4.656476 23 O 4.374078 3.930500 3.028069 3.987095 5.234091 6 7 8 9 10 6 H 0.000000 7 C 3.956536 0.000000 8 H 4.091396 1.077235 0.000000 9 C 3.491679 1.389213 2.212960 0.000000 10 H 3.170311 2.212509 2.689065 1.077308 0.000000 11 H 2.469041 3.765755 4.479070 2.717723 2.630532 12 H 4.273683 2.720410 2.631208 3.767034 4.480702 13 C 3.490326 3.206071 4.060711 2.847991 3.508019 14 H 4.285690 3.328922 4.336165 2.791341 3.527476 15 H 3.843780 4.284998 5.090487 3.896579 4.447496 16 C 4.007774 2.848902 3.507229 3.205875 4.061705 17 H 4.924935 2.790871 3.525594 3.327957 4.335952 18 H 4.524622 3.897857 4.447240 4.284948 5.091922 19 C 5.547413 2.263064 3.209196 2.263332 3.208847 20 H 5.837314 2.942693 3.937772 2.942796 3.937847 21 H 6.499161 3.065036 3.850450 3.065519 3.849882 22 O 5.233618 1.392756 2.082024 2.265033 3.241485 23 O 4.655665 2.264802 3.241971 1.393078 2.081967 11 12 13 14 15 11 H 0.000000 12 H 4.889395 0.000000 13 C 2.214482 3.538686 0.000000 14 H 2.487452 4.214704 1.095521 0.000000 15 H 2.573933 4.217682 1.098880 1.748735 0.000000 16 C 3.538742 2.214537 1.558157 2.210929 2.183140 17 H 4.213976 2.487517 2.210984 2.366977 2.909743 18 H 4.218519 2.574261 2.183133 2.908743 2.283800 19 C 4.284311 4.286408 3.438727 2.833822 4.435572 20 H 4.367397 4.369013 3.094627 2.351876 3.938879 21 H 5.193488 5.195664 4.507238 3.810519 5.475854 22 O 4.622229 3.186620 3.617178 3.424286 4.672294 23 O 3.184290 4.623997 3.083299 2.508346 4.072597 16 17 18 19 20 16 C 0.000000 17 H 1.095556 0.000000 18 H 1.098905 1.748690 0.000000 19 C 3.439009 2.833421 4.435332 0.000000 20 H 3.094787 2.351736 3.938181 1.098653 0.000000 21 H 4.507475 3.810076 5.475498 1.098005 1.800045 22 O 3.083553 2.507518 4.072735 1.424580 2.073887 23 O 3.617474 3.423868 4.672268 1.424476 2.073932 21 22 23 21 H 0.000000 22 O 2.072167 0.000000 23 O 2.072184 2.296001 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 2.109957 0.702442 -0.727518 2 6 0 1.195256 1.364588 0.077057 3 6 0 1.192769 -1.364467 0.079254 4 6 0 2.109163 -0.705316 -0.726173 5 1 0 2.649853 1.241881 -1.503360 6 1 0 2.648425 -1.246897 -1.500939 7 6 0 -0.758747 0.693558 -0.971799 8 1 0 -0.505549 1.342797 -1.793270 9 6 0 -0.758318 -0.695653 -0.969848 10 1 0 -0.507032 -1.346267 -1.790915 11 1 0 1.086997 -2.444724 -0.009859 12 1 0 1.090159 2.444668 -0.014828 13 6 0 0.792449 -0.777455 1.417511 14 1 0 -0.180728 -1.181268 1.717558 15 1 0 1.508401 -1.139709 2.168325 16 6 0 0.792866 0.780702 1.415909 17 1 0 -0.180519 1.185706 1.713793 18 1 0 1.507880 1.144091 2.167104 19 6 0 -2.404582 0.000831 0.418458 20 1 0 -2.201273 0.002191 1.498135 21 1 0 -3.487860 0.000875 0.239225 22 8 0 -1.815663 1.148079 -0.186874 23 8 0 -1.816041 -1.147920 -0.184135 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100591 1.0126723 0.9486057 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 650.5195789146 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= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 2 - exo - real\start from product\TS_berny_dft.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000691 -0.000196 0.000162 Ang= 0.08 deg. Keep R1 ints in memory in canonical form, NReq=164757868. 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) = -500.488668846 A.U. after 9 cycles NFock= 9 Conv=0.50D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000040478 -0.000017417 -0.000013391 2 6 -0.000057784 0.000003505 -0.000012761 3 6 0.000036424 0.000021097 0.000012032 4 6 -0.000037046 0.000005684 0.000005065 5 1 0.000001454 -0.000002184 0.000000819 6 1 -0.000001816 -0.000000463 -0.000002802 7 6 0.000070109 0.000034292 0.000036977 8 1 -0.000018927 0.000002928 -0.000015498 9 6 -0.000067937 -0.000023783 -0.000009314 10 1 0.000014618 -0.000002985 0.000013809 11 1 -0.000010828 0.000002163 -0.000012258 12 1 0.000015202 0.000002647 0.000003539 13 6 0.000005558 -0.000009151 -0.000003256 14 1 -0.000017479 -0.000006984 -0.000006281 15 1 -0.000002639 0.000000873 0.000002746 16 6 0.000007805 0.000002260 0.000027085 17 1 -0.000003639 0.000004887 -0.000015084 18 1 -0.000004497 -0.000002787 -0.000000251 19 6 0.000045797 -0.000004728 -0.000039777 20 1 0.000012424 0.000000122 -0.000000937 21 1 0.000000877 -0.000005118 -0.000004037 22 8 -0.000028549 -0.000055536 0.000011451 23 8 0.000000396 0.000050678 0.000022123 ------------------------------------------------------------------- Cartesian Forces: Max 0.000070109 RMS 0.000022805 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000048869 RMS 0.000007800 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03923 0.00065 0.00120 0.00211 0.00370 Eigenvalues --- 0.00511 0.01368 0.01412 0.01474 0.01492 Eigenvalues --- 0.01795 0.01979 0.02292 0.02353 0.02511 Eigenvalues --- 0.02900 0.03108 0.03312 0.03322 0.03726 Eigenvalues --- 0.04110 0.04284 0.04725 0.04996 0.05274 Eigenvalues --- 0.05287 0.05447 0.05464 0.06153 0.06462 Eigenvalues --- 0.08225 0.08330 0.08876 0.09337 0.11184 Eigenvalues --- 0.11771 0.12150 0.12715 0.15478 0.16201 Eigenvalues --- 0.16906 0.18894 0.23011 0.23904 0.25519 Eigenvalues --- 0.26019 0.27564 0.28224 0.29803 0.30385 Eigenvalues --- 0.30981 0.32063 0.33288 0.33980 0.35161 Eigenvalues --- 0.35182 0.36041 0.36144 0.38803 0.38925 Eigenvalues --- 0.40723 0.40981 0.43203 Eigenvectors required to have negative eigenvalues: R8 R4 D60 D58 D67 1 0.56962 0.56039 0.17346 -0.16977 -0.15007 D63 R13 D54 D56 D33 1 0.14653 -0.13147 0.11828 -0.11372 0.10699 RFO step: Lambda0=9.392835888D-09 Lambda=-4.62623016D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00077916 RMS(Int)= 0.00000105 Iteration 2 RMS(Cart)= 0.00000086 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62016 0.00003 0.00000 0.00034 0.00034 2.62050 R2 2.66028 -0.00001 0.00000 -0.00001 -0.00001 2.66027 R3 2.05660 0.00000 0.00000 -0.00003 -0.00003 2.05657 R4 4.37850 -0.00002 0.00000 -0.00552 -0.00552 4.37298 R5 2.05803 0.00000 0.00000 0.00002 0.00002 2.05806 R6 2.86302 0.00001 0.00000 0.00026 0.00026 2.86328 R7 2.62051 -0.00002 0.00000 -0.00037 -0.00037 2.62013 R8 4.37286 -0.00001 0.00000 0.00563 0.00563 4.37848 R9 2.05805 0.00000 0.00000 -0.00002 -0.00002 2.05803 R10 2.86328 -0.00001 0.00000 -0.00025 -0.00025 2.86302 R11 2.05657 0.00000 0.00000 0.00003 0.00003 2.05660 R12 2.03568 0.00001 0.00000 0.00014 0.00014 2.03582 R13 2.62523 0.00000 0.00000 0.00000 0.00000 2.62523 R14 2.63193 -0.00001 0.00000 0.00059 0.00059 2.63251 R15 2.03582 0.00000 0.00000 -0.00014 -0.00014 2.03567 R16 2.63254 -0.00002 0.00000 -0.00065 -0.00065 2.63189 R17 2.07024 0.00000 0.00000 0.00009 0.00009 2.07032 R18 2.07658 0.00000 0.00000 0.00005 0.00005 2.07663 R19 2.94449 0.00000 0.00000 0.00003 0.00003 2.94452 R20 4.44440 -0.00001 0.00000 0.00116 0.00116 4.44556 R21 2.07030 0.00000 0.00000 -0.00005 -0.00005 2.07025 R22 2.07663 0.00000 0.00000 -0.00005 -0.00005 2.07658 R23 4.44414 0.00000 0.00000 0.00129 0.00129 4.44542 R24 2.07615 0.00000 0.00000 -0.00001 -0.00001 2.07614 R25 2.07493 0.00000 0.00000 0.00002 0.00002 2.07495 R26 2.69207 -0.00004 0.00000 -0.00031 -0.00031 2.69176 R27 2.69187 -0.00005 0.00000 0.00008 0.00008 2.69195 A1 2.06761 -0.00001 0.00000 -0.00042 -0.00042 2.06719 A2 2.09929 0.00001 0.00000 0.00018 0.00018 2.09948 A3 2.09051 0.00001 0.00000 0.00007 0.00007 2.09057 A4 1.72679 0.00000 0.00000 0.00109 0.00109 1.72788 A5 2.08096 0.00000 0.00000 -0.00024 -0.00024 2.08072 A6 2.09898 0.00000 0.00000 -0.00054 -0.00054 2.09844 A7 1.73924 0.00001 0.00000 0.00004 0.00004 1.73928 A8 1.63527 0.00000 0.00000 0.00120 0.00120 1.63647 A9 2.01655 0.00000 0.00000 -0.00025 -0.00025 2.01630 A10 1.72793 0.00000 0.00000 -0.00117 -0.00117 1.72676 A11 2.08076 0.00000 0.00000 0.00020 0.00020 2.08095 A12 2.09837 0.00001 0.00000 0.00063 0.00063 2.09900 A13 1.73929 -0.00001 0.00000 -0.00017 -0.00017 1.73912 A14 1.63653 0.00000 0.00000 -0.00119 -0.00119 1.63534 A15 2.01628 0.00000 0.00000 0.00030 0.00030 2.01658 A16 2.06719 0.00001 0.00000 0.00042 0.00042 2.06761 A17 2.09057 -0.00001 0.00000 -0.00006 -0.00006 2.09051 A18 2.09948 -0.00001 0.00000 -0.00018 -0.00018 2.09930 A19 1.54323 0.00000 0.00000 0.00181 0.00181 1.54504 A20 1.86368 0.00000 0.00000 0.00126 0.00126 1.86494 A21 1.86538 0.00001 0.00000 0.00034 0.00034 1.86572 A22 2.21891 0.00000 0.00000 -0.00088 -0.00088 2.21803 A23 1.99484 0.00001 0.00000 -0.00060 -0.00061 1.99423 A24 1.90264 -0.00002 0.00000 -0.00065 -0.00065 1.90200 A25 1.86494 -0.00001 0.00000 -0.00127 -0.00127 1.86367 A26 1.54511 -0.00001 0.00000 -0.00197 -0.00197 1.54313 A27 1.86570 0.00000 0.00000 -0.00034 -0.00034 1.86536 A28 2.21796 0.00000 0.00000 0.00103 0.00102 2.21898 A29 1.90203 0.00000 0.00000 0.00061 0.00061 1.90264 A30 1.99423 0.00000 0.00000 0.00063 0.00062 1.99486 A31 1.91113 0.00000 0.00000 0.00003 0.00003 1.91116 A32 1.87928 0.00000 0.00000 0.00020 0.00020 1.87949 A33 1.96757 0.00000 0.00000 -0.00008 -0.00008 1.96749 A34 1.84432 0.00000 0.00000 -0.00014 -0.00014 1.84417 A35 1.94886 0.00000 0.00000 0.00004 0.00004 1.94890 A36 1.90730 0.00000 0.00000 -0.00005 -0.00005 1.90725 A37 2.15573 -0.00001 0.00000 0.00038 0.00038 2.15611 A38 1.96749 0.00000 0.00000 0.00006 0.00006 1.96755 A39 1.91112 -0.00001 0.00000 -0.00001 -0.00001 1.91111 A40 1.87951 0.00000 0.00000 -0.00019 -0.00019 1.87932 A41 1.94890 0.00000 0.00000 -0.00003 -0.00003 1.94888 A42 1.90726 0.00000 0.00000 0.00003 0.00003 1.90729 A43 1.84418 0.00000 0.00000 0.00013 0.00013 1.84431 A44 2.15611 -0.00001 0.00000 -0.00019 -0.00019 2.15593 A45 1.92089 0.00000 0.00000 -0.00001 -0.00001 1.92088 A46 1.91780 0.00000 0.00000 0.00018 0.00018 1.91798 A47 1.91799 0.00000 0.00000 -0.00021 -0.00021 1.91778 A48 1.91608 0.00000 0.00000 0.00015 0.00015 1.91623 A49 1.91623 -0.00001 0.00000 -0.00015 -0.00015 1.91607 A50 1.87432 0.00001 0.00000 0.00004 0.00004 1.87437 A51 1.05465 0.00001 0.00000 -0.00030 -0.00030 1.05435 A52 1.82352 0.00000 0.00000 -0.00053 -0.00053 1.82300 A53 1.82322 0.00000 0.00000 -0.00005 -0.00005 1.82317 A54 1.86542 0.00001 0.00000 0.00016 0.00016 1.86557 A55 1.86553 0.00000 0.00000 -0.00008 -0.00008 1.86545 D1 -1.13866 0.00000 0.00000 -0.00025 -0.00025 -1.13891 D2 -2.99583 0.00000 0.00000 -0.00090 -0.00090 -2.99674 D3 0.60021 0.00000 0.00000 0.00170 0.00170 0.60191 D4 1.76051 0.00000 0.00000 -0.00105 -0.00105 1.75945 D5 -0.09667 -0.00001 0.00000 -0.00170 -0.00170 -0.09837 D6 -2.78381 0.00000 0.00000 0.00090 0.00090 -2.78291 D7 0.00077 -0.00001 0.00000 -0.00157 -0.00157 -0.00081 D8 2.90043 0.00000 0.00000 -0.00082 -0.00082 2.89960 D9 -2.89965 0.00000 0.00000 -0.00079 -0.00079 -2.90045 D10 0.00001 0.00000 0.00000 -0.00004 -0.00004 -0.00004 D11 -1.25630 0.00000 0.00000 0.00027 0.00027 -1.25603 D12 0.98638 0.00000 0.00000 0.00025 0.00025 0.98663 D13 3.02069 -0.00001 0.00000 0.00028 0.00028 3.02098 D14 0.87094 0.00000 0.00000 0.00035 0.00035 0.87129 D15 3.11362 0.00000 0.00000 0.00033 0.00033 3.11395 D16 -1.13526 -0.00001 0.00000 0.00037 0.00037 -1.13489 D17 2.90763 0.00000 0.00000 0.00036 0.00036 2.90799 D18 -1.13288 0.00000 0.00000 0.00034 0.00034 -1.13253 D19 0.90143 -0.00001 0.00000 0.00038 0.00038 0.90181 D20 -0.56813 0.00000 0.00000 -0.00228 -0.00228 -0.57041 D21 -2.74900 0.00000 0.00000 -0.00228 -0.00228 -2.75128 D22 1.53704 0.00000 0.00000 -0.00233 -0.00233 1.53471 D23 1.22235 0.00000 0.00000 -0.00037 -0.00037 1.22198 D24 -0.95852 0.00000 0.00000 -0.00037 -0.00037 -0.95889 D25 -2.95566 0.00000 0.00000 -0.00043 -0.00043 -2.95609 D26 3.01193 0.00001 0.00000 0.00023 0.00023 3.01216 D27 0.83106 0.00001 0.00000 0.00023 0.00023 0.83129 D28 -1.16608 0.00000 0.00000 0.00018 0.00018 -1.16590 D29 1.13893 0.00001 0.00000 -0.00018 -0.00018 1.13875 D30 -1.75945 0.00000 0.00000 -0.00095 -0.00095 -1.76040 D31 2.99682 0.00000 0.00000 -0.00105 -0.00105 2.99577 D32 0.09843 -0.00001 0.00000 -0.00182 -0.00182 0.09661 D33 -0.60197 0.00001 0.00000 0.00179 0.00179 -0.60018 D34 2.78283 0.00000 0.00000 0.00102 0.00102 2.78385 D35 -0.98663 0.00000 0.00000 0.00020 0.00020 -0.98643 D36 1.25598 0.00000 0.00000 0.00030 0.00030 1.25628 D37 -3.02101 0.00000 0.00000 0.00028 0.00028 -3.02073 D38 -3.11400 0.00000 0.00000 0.00039 0.00039 -3.11362 D39 -0.87139 0.00000 0.00000 0.00049 0.00049 -0.87090 D40 1.13480 0.00000 0.00000 0.00047 0.00047 1.13528 D41 1.13248 0.00001 0.00000 0.00037 0.00037 1.13286 D42 -2.90809 0.00001 0.00000 0.00048 0.00048 -2.90761 D43 -0.90190 0.00001 0.00000 0.00046 0.00046 -0.90144 D44 2.75148 0.00000 0.00000 -0.00235 -0.00235 2.74913 D45 -1.53451 0.00000 0.00000 -0.00239 -0.00239 -1.53690 D46 0.57060 0.00000 0.00000 -0.00237 -0.00237 0.56823 D47 0.95901 0.00000 0.00000 -0.00038 -0.00038 0.95864 D48 2.95621 0.00000 0.00000 -0.00042 -0.00042 2.95579 D49 -1.22187 0.00000 0.00000 -0.00039 -0.00039 -1.22226 D50 -0.83121 0.00001 0.00000 0.00036 0.00036 -0.83085 D51 1.16598 0.00001 0.00000 0.00032 0.00032 1.16630 D52 -3.01209 0.00001 0.00000 0.00035 0.00035 -3.01175 D53 0.00006 0.00000 0.00000 -0.00010 -0.00010 -0.00004 D54 -1.76729 0.00001 0.00000 0.00312 0.00312 -1.76418 D55 2.01018 0.00000 0.00000 -0.00086 -0.00087 2.00932 D56 1.76430 0.00001 0.00000 0.00295 0.00295 1.76725 D57 -0.00306 0.00002 0.00000 0.00618 0.00618 0.00312 D58 -2.50877 0.00001 0.00000 0.00219 0.00219 -2.50657 D59 -2.00933 -0.00001 0.00000 -0.00084 -0.00084 -2.01017 D60 2.50650 0.00000 0.00000 0.00239 0.00239 2.50888 D61 0.00079 -0.00001 0.00000 -0.00160 -0.00160 -0.00081 D62 -1.91060 0.00000 0.00000 -0.00034 -0.00034 -1.91094 D63 2.69623 -0.00001 0.00000 -0.00237 -0.00237 2.69385 D64 0.09770 0.00001 0.00000 0.00099 0.00099 0.09868 D65 1.91068 0.00000 0.00000 0.00020 0.00020 1.91088 D66 -0.09895 0.00001 0.00000 0.00156 0.00156 -0.09739 D67 -2.69404 0.00000 0.00000 -0.00202 -0.00202 -2.69606 D68 -1.76961 0.00000 0.00000 -0.00169 -0.00169 -1.77130 D69 2.49399 0.00000 0.00000 -0.00186 -0.00186 2.49213 D70 0.42206 0.00000 0.00000 -0.00174 -0.00174 0.42032 D71 -0.00133 0.00000 0.00000 0.00247 0.00247 0.00114 D72 2.15878 -0.00001 0.00000 0.00248 0.00248 2.16126 D73 -2.09053 0.00000 0.00000 0.00264 0.00264 -2.08789 D74 -2.16148 0.00001 0.00000 0.00246 0.00246 -2.15903 D75 -0.00137 0.00000 0.00000 0.00247 0.00247 0.00110 D76 2.03250 0.00000 0.00000 0.00264 0.00264 2.03513 D77 2.08767 0.00000 0.00000 0.00264 0.00264 2.09030 D78 -2.03541 0.00000 0.00000 0.00265 0.00265 -2.03276 D79 -0.00154 0.00000 0.00000 0.00282 0.00282 0.00128 D80 -0.45555 0.00000 0.00000 0.00072 0.00072 -0.45483 D81 1.26585 0.00000 0.00000 0.00089 0.00089 1.26674 D82 1.77160 0.00000 0.00000 -0.00201 -0.00201 1.76959 D83 -0.41999 0.00000 0.00000 -0.00206 -0.00206 -0.42205 D84 -2.49182 0.00000 0.00000 -0.00216 -0.00216 -2.49398 D85 0.45463 0.00000 0.00000 0.00097 0.00097 0.45561 D86 -1.26729 0.00000 0.00000 0.00161 0.00161 -1.26567 D87 2.59520 -0.00001 0.00000 -0.00005 -0.00005 2.59516 D88 -2.59495 0.00000 0.00000 -0.00046 -0.00046 -2.59540 D89 -1.57594 -0.00001 0.00000 0.00025 0.00025 -1.57569 D90 -0.48291 -0.00001 0.00000 -0.00016 -0.00016 -0.48307 D91 0.48286 0.00000 0.00000 0.00028 0.00028 0.48314 D92 1.57589 0.00000 0.00000 -0.00013 -0.00013 1.57577 D93 1.92849 0.00000 0.00000 -0.00015 -0.00015 1.92834 D94 -2.23976 0.00000 0.00000 0.00004 0.00004 -2.23971 D95 -0.15718 0.00000 0.00000 -0.00003 -0.00003 -0.15721 D96 -1.92789 -0.00001 0.00000 -0.00107 -0.00107 -1.92896 D97 2.24014 0.00000 0.00000 -0.00083 -0.00083 2.23932 D98 0.15766 0.00000 0.00000 -0.00095 -0.00095 0.15671 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.003153 0.001800 NO RMS Displacement 0.000779 0.001200 YES Predicted change in Energy=-2.266178D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.118047 0.704690 -0.656909 2 6 0 1.175084 1.364403 0.116757 3 6 0 1.177189 -1.364633 0.116082 4 6 0 2.118632 -0.703065 -0.657503 5 1 0 2.683260 1.245784 -1.413300 6 1 0 2.684297 -1.242997 -1.414412 7 6 0 -0.739565 0.695254 -0.997398 8 1 0 -0.460535 1.345464 -1.809779 9 6 0 -0.740118 -0.693956 -0.998629 10 1 0 -0.459296 -1.343720 -1.810648 11 1 0 1.075018 -2.444735 0.021209 12 1 0 1.072551 2.444623 0.023491 13 6 0 0.729911 -0.779987 1.440279 14 1 0 -0.252994 -1.184777 1.705439 15 1 0 1.419188 -1.142981 2.215341 16 6 0 0.729552 0.778186 1.441002 17 1 0 -0.253223 1.182236 1.707612 18 1 0 1.419624 1.140816 2.215490 19 6 0 -2.432143 -0.000324 0.334498 20 1 0 -2.265951 -0.001132 1.420502 21 1 0 -3.508657 -0.000353 0.118259 22 8 0 -1.823195 1.148015 -0.248140 23 8 0 -1.823005 -1.147924 -0.249643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386708 0.000000 3 C 2.401006 2.729037 0.000000 4 C 1.407756 2.400872 1.386514 0.000000 5 H 1.088290 2.151683 3.379576 2.165189 0.000000 6 H 2.165164 3.379459 2.151414 1.088308 2.488781 7 C 2.877841 2.314084 3.026040 3.200018 3.491674 8 H 2.896340 2.527282 3.706172 3.489458 3.170265 9 C 3.200327 3.024720 2.316993 2.879046 3.956521 10 H 3.488523 3.704054 2.528005 2.895841 4.091341 11 H 3.386241 3.811650 1.089064 2.140839 4.273662 12 H 2.140881 1.089076 3.811818 3.386145 2.469001 13 C 2.920511 2.558964 1.515046 2.516973 4.007771 14 H 3.843515 3.325904 2.145653 3.382329 4.925012 15 H 3.485989 3.278814 2.124754 2.989312 4.524502 16 C 2.516853 1.515182 2.558801 2.920166 3.490367 17 H 3.382593 2.145709 3.326497 3.843673 4.285681 18 H 2.988089 2.124728 3.277737 3.484623 3.843945 19 C 4.710006 3.862898 3.864753 4.710357 5.547515 20 H 4.902373 3.924942 3.926304 4.902590 5.837801 21 H 5.723441 4.878524 4.880412 5.723810 6.499105 22 O 3.987107 3.028144 3.930441 4.374023 4.655674 23 O 4.373778 3.928686 3.030162 3.987575 5.233580 6 7 8 9 10 6 H 0.000000 7 C 3.956457 0.000000 8 H 4.092239 1.077308 0.000000 9 C 3.492985 1.389211 2.212547 0.000000 10 H 3.170067 2.212994 2.689184 1.077232 0.000000 11 H 2.468797 3.766935 4.480630 2.720297 2.630979 12 H 4.273621 2.717770 2.630473 3.765791 4.479081 13 C 3.490453 3.205926 4.061721 2.848975 3.507211 14 H 4.285387 3.328153 4.336122 2.791090 3.525719 15 H 3.845207 4.284976 5.091887 3.897927 4.447200 16 C 4.007443 2.847978 3.507947 3.206078 4.060673 17 H 4.925222 2.791193 3.527274 3.328799 4.336020 18 H 4.523069 3.896571 4.447434 4.285025 5.090485 19 C 5.548052 2.263315 3.208786 2.263029 3.209126 20 H 5.838144 2.942966 3.937964 2.942850 3.937877 21 H 6.499687 3.065360 3.849624 3.064854 3.850185 22 O 5.233987 1.393066 2.081957 2.264762 3.241974 23 O 4.656340 2.265013 3.241501 1.392735 2.082012 11 12 13 14 15 11 H 0.000000 12 H 4.889359 0.000000 13 C 2.214553 3.538757 0.000000 14 H 2.487517 4.214091 1.095567 0.000000 15 H 2.574341 4.218444 1.098904 1.748696 0.000000 16 C 3.538697 2.214497 1.558173 2.211006 2.183136 17 H 4.214629 2.487481 2.210958 2.367014 2.908845 18 H 4.217795 2.573952 2.183149 2.909671 2.283797 19 C 4.286428 4.284550 3.439361 2.833919 4.435762 20 H 4.369358 4.367947 3.095512 2.352489 3.939015 21 H 5.195623 5.193685 4.507884 3.810688 5.476039 22 O 4.623855 3.184388 3.617499 3.424022 4.672307 23 O 3.186474 4.622255 3.083600 2.507716 4.072835 16 17 18 19 20 16 C 0.000000 17 H 1.095529 0.000000 18 H 1.098877 1.748735 0.000000 19 C 3.439003 2.834004 4.435813 0.000000 20 H 3.095286 2.352417 3.939482 1.098647 0.000000 21 H 4.507570 3.810828 5.476184 1.098018 1.800043 22 O 3.083260 2.508176 4.072518 1.424418 2.073870 23 O 3.617143 3.424135 4.672243 1.424519 2.073817 21 22 23 21 H 0.000000 22 O 2.072144 0.000000 23 O 2.072123 2.295939 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 2.109174 0.705230 -0.726286 2 6 0 1.192879 1.364462 0.079180 3 6 0 1.195246 -1.364573 0.077132 4 6 0 2.109887 -0.702525 -0.727571 5 1 0 2.648395 1.246750 -1.501122 6 1 0 2.649656 -1.242030 -1.503457 7 6 0 -0.758327 0.695609 -0.969826 8 1 0 -0.507033 1.346236 -1.790879 9 6 0 -0.758776 -0.693601 -0.971701 10 1 0 -0.505540 -1.342946 -1.793073 11 1 0 1.090035 -2.444642 -0.014744 12 1 0 1.087133 2.444714 -0.010045 13 6 0 0.793000 -0.780608 1.415992 14 1 0 -0.180320 -1.185643 1.714088 15 1 0 1.508163 -1.143886 2.167099 16 6 0 0.792502 0.777564 1.417471 17 1 0 -0.180725 1.181368 1.717397 18 1 0 1.508364 1.139911 2.168322 19 6 0 -2.404764 -0.000806 0.418284 20 1 0 -2.201896 -0.002108 1.498037 21 1 0 -3.487983 -0.000863 0.238619 22 8 0 -1.816014 1.147883 -0.184091 23 8 0 -1.815633 -1.148054 -0.186695 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100884 1.0126462 0.9485845 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 650.5191249321 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= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 2 - exo - real\start from product\TS_berny_dft.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001086 -0.000006 -0.000255 Ang= -0.13 deg. Keep R1 ints in memory in canonical form, NReq=164757868. 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) = -500.488668830 A.U. after 8 cycles NFock= 8 Conv=0.47D-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 -0.000039245 -0.000000395 0.000010192 2 6 0.000040673 -0.000015213 0.000011837 3 6 -0.000061995 -0.000013523 -0.000012173 4 6 0.000046308 0.000014229 -0.000013281 5 1 -0.000002141 0.000000798 -0.000002688 6 1 0.000001470 0.000002057 0.000001384 7 6 -0.000070968 0.000011197 -0.000019207 8 1 0.000015866 -0.000000736 0.000013209 9 6 0.000080373 -0.000022814 0.000030719 10 1 -0.000019662 -0.000000345 -0.000018188 11 1 0.000017819 -0.000003179 0.000007921 12 1 -0.000011221 -0.000002205 -0.000008629 13 6 0.000004237 0.000002987 0.000027206 14 1 0.000000210 -0.000001391 -0.000020487 15 1 -0.000004754 0.000002094 0.000000333 16 6 0.000001222 0.000005179 -0.000007902 17 1 -0.000014418 0.000003456 -0.000007231 18 1 -0.000000755 -0.000000029 0.000002127 19 6 0.000016735 0.000005768 -0.000010299 20 1 0.000011200 0.000000315 0.000005578 21 1 -0.000000022 0.000005687 -0.000000598 22 8 0.000009912 -0.000015685 0.000011865 23 8 -0.000020844 0.000021748 -0.000001686 ------------------------------------------------------------------- Cartesian Forces: Max 0.000080373 RMS 0.000020561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000031761 RMS 0.000005853 Search for a saddle point. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03901 0.00081 0.00118 0.00218 0.00469 Eigenvalues --- 0.00519 0.01369 0.01409 0.01471 0.01492 Eigenvalues --- 0.01790 0.01986 0.02299 0.02351 0.02523 Eigenvalues --- 0.02899 0.03113 0.03311 0.03333 0.03729 Eigenvalues --- 0.04110 0.04285 0.04726 0.04992 0.05274 Eigenvalues --- 0.05289 0.05447 0.05457 0.06147 0.06463 Eigenvalues --- 0.08225 0.08330 0.08878 0.09344 0.11186 Eigenvalues --- 0.11771 0.12153 0.12717 0.15483 0.16204 Eigenvalues --- 0.16907 0.18906 0.23034 0.23908 0.25525 Eigenvalues --- 0.26019 0.27568 0.28225 0.29804 0.30385 Eigenvalues --- 0.30981 0.32063 0.33291 0.33987 0.35161 Eigenvalues --- 0.35182 0.36041 0.36145 0.38806 0.38925 Eigenvalues --- 0.40738 0.40985 0.43204 Eigenvectors required to have negative eigenvalues: R4 R8 D60 D58 D67 1 0.56494 0.56485 0.17169 -0.17133 -0.15011 D63 R13 D54 D56 D33 1 0.14986 -0.13131 0.11594 -0.11522 0.10625 RFO step: Lambda0=3.323743666D-09 Lambda=-3.37954512D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00065820 RMS(Int)= 0.00000053 Iteration 2 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62050 -0.00002 0.00000 -0.00019 -0.00019 2.62031 R2 2.66027 0.00000 0.00000 0.00000 0.00000 2.66027 R3 2.05657 0.00000 0.00000 0.00002 0.00002 2.05659 R4 4.37298 0.00000 0.00000 0.00309 0.00309 4.37608 R5 2.05806 0.00000 0.00000 -0.00001 -0.00001 2.05805 R6 2.86328 -0.00001 0.00000 -0.00012 -0.00012 2.86316 R7 2.62013 0.00003 0.00000 0.00016 0.00016 2.62030 R8 4.37848 -0.00001 0.00000 -0.00281 -0.00281 4.37567 R9 2.05803 0.00000 0.00000 0.00001 0.00001 2.05804 R10 2.86302 0.00001 0.00000 0.00014 0.00014 2.86317 R11 2.05660 0.00000 0.00000 -0.00002 -0.00002 2.05659 R12 2.03582 -0.00001 0.00000 -0.00007 -0.00007 2.03575 R13 2.62523 0.00000 0.00000 0.00002 0.00002 2.62525 R14 2.63251 -0.00001 0.00000 -0.00032 -0.00032 2.63220 R15 2.03567 0.00001 0.00000 0.00007 0.00007 2.03575 R16 2.63189 0.00000 0.00000 0.00031 0.00031 2.63220 R17 2.07032 0.00000 0.00000 -0.00003 -0.00004 2.07029 R18 2.07663 0.00000 0.00000 -0.00003 -0.00003 2.07660 R19 2.94452 0.00000 0.00000 0.00001 0.00001 2.94453 R20 4.44556 0.00000 0.00000 -0.00432 -0.00432 4.44124 R21 2.07025 0.00000 0.00000 0.00003 0.00003 2.07028 R22 2.07658 0.00000 0.00000 0.00002 0.00002 2.07659 R23 4.44542 -0.00001 0.00000 -0.00465 -0.00465 4.44077 R24 2.07614 0.00000 0.00000 0.00004 0.00004 2.07618 R25 2.07495 0.00000 0.00000 -0.00004 -0.00004 2.07491 R26 2.69176 -0.00002 0.00000 0.00004 0.00004 2.69180 R27 2.69195 -0.00001 0.00000 -0.00017 -0.00017 2.69178 A1 2.06719 0.00001 0.00000 0.00023 0.00023 2.06742 A2 2.09948 -0.00001 0.00000 -0.00010 -0.00010 2.09938 A3 2.09057 -0.00001 0.00000 -0.00003 -0.00003 2.09054 A4 1.72788 0.00000 0.00000 -0.00055 -0.00055 1.72733 A5 2.08072 0.00000 0.00000 0.00009 0.00009 2.08081 A6 2.09844 0.00001 0.00000 0.00037 0.00037 2.09881 A7 1.73928 -0.00001 0.00000 0.00005 0.00005 1.73932 A8 1.63647 0.00000 0.00000 -0.00081 -0.00081 1.63566 A9 2.01630 0.00000 0.00000 0.00013 0.00013 2.01643 A10 1.72676 0.00000 0.00000 0.00063 0.00063 1.72739 A11 2.08095 0.00000 0.00000 -0.00012 -0.00012 2.08083 A12 2.09900 0.00000 0.00000 -0.00027 -0.00027 2.09873 A13 1.73912 0.00001 0.00000 0.00008 0.00008 1.73921 A14 1.63534 0.00000 0.00000 0.00051 0.00051 1.63585 A15 2.01658 0.00000 0.00000 -0.00015 -0.00015 2.01642 A16 2.06761 -0.00001 0.00000 -0.00021 -0.00021 2.06740 A17 2.09051 0.00001 0.00000 0.00003 0.00003 2.09054 A18 2.09930 0.00001 0.00000 0.00010 0.00010 2.09939 A19 1.54504 0.00000 0.00000 -0.00089 -0.00088 1.54415 A20 1.86494 -0.00001 0.00000 -0.00066 -0.00066 1.86428 A21 1.86572 0.00000 0.00000 -0.00016 -0.00016 1.86556 A22 2.21803 0.00000 0.00000 0.00051 0.00051 2.21855 A23 1.99423 0.00000 0.00000 0.00029 0.00029 1.99453 A24 1.90200 0.00001 0.00000 0.00027 0.00027 1.90227 A25 1.86367 0.00001 0.00000 0.00065 0.00065 1.86432 A26 1.54313 0.00001 0.00000 0.00106 0.00106 1.54419 A27 1.86536 0.00001 0.00000 0.00015 0.00015 1.86551 A28 2.21898 0.00000 0.00000 -0.00047 -0.00048 2.21851 A29 1.90264 -0.00001 0.00000 -0.00035 -0.00035 1.90229 A30 1.99486 0.00000 0.00000 -0.00034 -0.00034 1.99452 A31 1.91116 0.00000 0.00000 -0.00012 -0.00012 1.91103 A32 1.87949 0.00000 0.00000 -0.00006 -0.00006 1.87943 A33 1.96749 0.00000 0.00000 0.00004 0.00004 1.96753 A34 1.84417 0.00000 0.00000 0.00011 0.00011 1.84428 A35 1.94890 0.00000 0.00000 0.00001 0.00001 1.94891 A36 1.90725 0.00000 0.00000 0.00003 0.00003 1.90728 A37 2.15611 0.00000 0.00000 -0.00054 -0.00054 2.15557 A38 1.96755 0.00000 0.00000 -0.00004 -0.00004 1.96751 A39 1.91111 0.00000 0.00000 -0.00015 -0.00015 1.91096 A40 1.87932 0.00000 0.00000 0.00019 0.00019 1.87951 A41 1.94888 0.00000 0.00000 0.00005 0.00005 1.94893 A42 1.90729 0.00000 0.00000 -0.00001 -0.00001 1.90729 A43 1.84431 0.00000 0.00000 -0.00004 -0.00004 1.84427 A44 2.15593 0.00000 0.00000 -0.00010 -0.00011 2.15582 A45 1.92088 0.00000 0.00000 0.00004 0.00004 1.92092 A46 1.91798 0.00000 0.00000 -0.00009 -0.00009 1.91789 A47 1.91778 0.00000 0.00000 0.00010 0.00010 1.91789 A48 1.91623 0.00000 0.00000 -0.00008 -0.00008 1.91615 A49 1.91607 0.00000 0.00000 0.00008 0.00008 1.91615 A50 1.87437 0.00000 0.00000 -0.00005 -0.00005 1.87432 A51 1.05435 0.00000 0.00000 0.00121 0.00121 1.05556 A52 1.82300 0.00000 0.00000 0.00102 0.00102 1.82402 A53 1.82317 0.00000 0.00000 0.00069 0.00069 1.82386 A54 1.86557 0.00000 0.00000 -0.00012 -0.00012 1.86545 A55 1.86545 0.00000 0.00000 -0.00001 -0.00001 1.86544 D1 -1.13891 -0.00001 0.00000 0.00017 0.00017 -1.13874 D2 -2.99674 0.00000 0.00000 0.00043 0.00043 -2.99630 D3 0.60191 0.00000 0.00000 -0.00103 -0.00103 0.60088 D4 1.75945 0.00000 0.00000 0.00062 0.00062 1.76008 D5 -0.09837 0.00001 0.00000 0.00088 0.00088 -0.09749 D6 -2.78291 0.00000 0.00000 -0.00058 -0.00058 -2.78349 D7 -0.00081 0.00001 0.00000 0.00079 0.00079 -0.00002 D8 2.89960 0.00000 0.00000 0.00044 0.00044 2.90004 D9 -2.90045 0.00000 0.00000 0.00035 0.00035 -2.90010 D10 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D11 -1.25603 0.00000 0.00000 -0.00025 -0.00025 -1.25628 D12 0.98663 0.00000 0.00000 -0.00016 -0.00016 0.98647 D13 3.02098 0.00000 0.00000 -0.00025 -0.00025 3.02073 D14 0.87129 0.00000 0.00000 -0.00030 -0.00030 0.87098 D15 3.11395 0.00000 0.00000 -0.00022 -0.00022 3.11373 D16 -1.13489 0.00000 0.00000 -0.00031 -0.00031 -1.13520 D17 2.90799 0.00000 0.00000 -0.00034 -0.00034 2.90764 D18 -1.13253 -0.00001 0.00000 -0.00026 -0.00026 -1.13279 D19 0.90181 0.00000 0.00000 -0.00035 -0.00035 0.90147 D20 -0.57041 0.00000 0.00000 0.00141 0.00141 -0.56900 D21 -2.75128 0.00000 0.00000 0.00148 0.00148 -2.74980 D22 1.53471 0.00000 0.00000 0.00151 0.00151 1.53621 D23 1.22198 0.00000 0.00000 0.00034 0.00034 1.22232 D24 -0.95889 0.00000 0.00000 0.00041 0.00041 -0.95847 D25 -2.95609 0.00000 0.00000 0.00044 0.00044 -2.95565 D26 3.01216 -0.00001 0.00000 0.00001 0.00001 3.01217 D27 0.83129 -0.00001 0.00000 0.00008 0.00008 0.83137 D28 -1.16590 0.00000 0.00000 0.00010 0.00010 -1.16580 D29 1.13875 -0.00001 0.00000 0.00013 0.00013 1.13888 D30 -1.76040 0.00000 0.00000 0.00049 0.00049 -1.75992 D31 2.99577 0.00000 0.00000 0.00058 0.00058 2.99635 D32 0.09661 0.00001 0.00000 0.00094 0.00094 0.09755 D33 -0.60018 0.00000 0.00000 -0.00080 -0.00080 -0.60098 D34 2.78385 0.00000 0.00000 -0.00044 -0.00044 2.78340 D35 -0.98643 0.00000 0.00000 -0.00010 -0.00010 -0.98654 D36 1.25628 0.00000 0.00000 -0.00009 -0.00009 1.25619 D37 -3.02073 0.00001 0.00000 -0.00009 -0.00009 -3.02082 D38 -3.11362 0.00000 0.00000 -0.00019 -0.00019 -3.11381 D39 -0.87090 0.00000 0.00000 -0.00017 -0.00017 -0.87107 D40 1.13528 0.00001 0.00000 -0.00017 -0.00017 1.13510 D41 1.13286 -0.00001 0.00000 -0.00016 -0.00016 1.13270 D42 -2.90761 0.00000 0.00000 -0.00014 -0.00014 -2.90775 D43 -0.90144 0.00000 0.00000 -0.00014 -0.00014 -0.90158 D44 2.74913 0.00000 0.00000 0.00114 0.00114 2.75027 D45 -1.53690 0.00000 0.00000 0.00117 0.00117 -1.53573 D46 0.56823 0.00000 0.00000 0.00119 0.00119 0.56943 D47 0.95864 0.00000 0.00000 0.00014 0.00014 0.95877 D48 2.95579 0.00000 0.00000 0.00017 0.00017 2.95596 D49 -1.22226 0.00000 0.00000 0.00019 0.00019 -1.22207 D50 -0.83085 -0.00001 0.00000 -0.00019 -0.00019 -0.83104 D51 1.16630 -0.00001 0.00000 -0.00015 -0.00015 1.16615 D52 -3.01175 -0.00001 0.00000 -0.00014 -0.00013 -3.01188 D53 -0.00004 0.00000 0.00000 0.00006 0.00006 0.00002 D54 -1.76418 -0.00001 0.00000 -0.00167 -0.00167 -1.76585 D55 2.00932 0.00001 0.00000 0.00041 0.00041 2.00973 D56 1.76725 -0.00001 0.00000 -0.00143 -0.00143 1.76582 D57 0.00312 -0.00002 0.00000 -0.00317 -0.00317 -0.00005 D58 -2.50657 0.00000 0.00000 -0.00109 -0.00109 -2.50766 D59 -2.01017 0.00001 0.00000 0.00046 0.00046 -2.00971 D60 2.50888 -0.00001 0.00000 -0.00128 -0.00128 2.50761 D61 -0.00081 0.00001 0.00000 0.00080 0.00080 -0.00001 D62 -1.91094 0.00000 0.00000 0.00094 0.00094 -1.91000 D63 2.69385 0.00000 0.00000 0.00194 0.00194 2.69579 D64 0.09868 -0.00001 0.00000 0.00022 0.00022 0.09890 D65 1.91088 0.00000 0.00000 -0.00084 -0.00084 1.91004 D66 -0.09739 -0.00001 0.00000 -0.00151 -0.00151 -0.09889 D67 -2.69606 0.00001 0.00000 0.00033 0.00033 -2.69573 D68 -1.77130 0.00000 0.00000 0.00019 0.00019 -1.77111 D69 2.49213 0.00000 0.00000 0.00026 0.00026 2.49239 D70 0.42032 -0.00001 0.00000 0.00016 0.00016 0.42048 D71 0.00114 0.00000 0.00000 -0.00141 -0.00141 -0.00027 D72 2.16126 0.00000 0.00000 -0.00159 -0.00159 2.15967 D73 -2.08789 0.00000 0.00000 -0.00161 -0.00161 -2.08950 D74 -2.15903 0.00000 0.00000 -0.00128 -0.00128 -2.16031 D75 0.00110 0.00000 0.00000 -0.00147 -0.00147 -0.00037 D76 2.03513 0.00000 0.00000 -0.00149 -0.00149 2.03364 D77 2.09030 0.00000 0.00000 -0.00144 -0.00144 2.08887 D78 -2.03276 0.00000 0.00000 -0.00162 -0.00162 -2.03438 D79 0.00128 0.00000 0.00000 -0.00164 -0.00164 -0.00037 D80 -0.45483 0.00000 0.00000 0.00038 0.00038 -0.45446 D81 1.26674 0.00000 0.00000 0.00084 0.00084 1.26758 D82 1.76959 0.00000 0.00000 0.00193 0.00193 1.77152 D83 -0.42205 0.00000 0.00000 0.00205 0.00205 -0.42001 D84 -2.49398 0.00000 0.00000 0.00205 0.00205 -2.49193 D85 0.45561 0.00000 0.00000 -0.00135 -0.00135 0.45426 D86 -1.26567 0.00000 0.00000 -0.00238 -0.00238 -1.26806 D87 2.59516 0.00000 0.00000 -0.00064 -0.00064 2.59452 D88 -2.59540 0.00001 0.00000 0.00089 0.00089 -2.59451 D89 -1.57569 0.00000 0.00000 -0.00077 -0.00077 -1.57647 D90 -0.48307 0.00000 0.00000 0.00076 0.00076 -0.48231 D91 0.48314 0.00000 0.00000 -0.00082 -0.00082 0.48231 D92 1.57577 0.00001 0.00000 0.00071 0.00071 1.57647 D93 1.92834 0.00000 0.00000 -0.00110 -0.00110 1.92724 D94 -2.23971 0.00000 0.00000 -0.00116 -0.00116 -2.24087 D95 -0.15721 0.00000 0.00000 -0.00114 -0.00114 -0.15835 D96 -1.92896 0.00000 0.00000 0.00171 0.00171 -1.92725 D97 2.23932 0.00000 0.00000 0.00155 0.00155 2.24087 D98 0.15671 0.00000 0.00000 0.00163 0.00163 0.15835 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.004014 0.001800 NO RMS Displacement 0.000658 0.001200 YES Predicted change in Energy=-1.673136D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.118301 0.704618 -0.656662 2 6 0 1.175887 1.364705 0.117173 3 6 0 1.176258 -1.364351 0.115606 4 6 0 2.118486 -0.703136 -0.657482 5 1 0 2.683840 1.245646 -1.412868 6 1 0 2.684141 -1.243134 -1.414339 7 6 0 -0.739996 0.694993 -0.997922 8 1 0 -0.460201 1.345515 -1.809740 9 6 0 -0.739694 -0.694227 -0.998681 10 1 0 -0.459650 -1.343709 -1.811244 11 1 0 1.074133 -2.444482 0.020950 12 1 0 1.073480 2.444915 0.023715 13 6 0 0.729494 -0.779722 1.440071 14 1 0 -0.253297 -1.184570 1.705485 15 1 0 1.419113 -1.142764 2.214783 16 6 0 0.729074 0.778455 1.440901 17 1 0 -0.254023 1.182510 1.706380 18 1 0 1.418211 1.141053 2.216249 19 6 0 -2.431463 -0.000734 0.334931 20 1 0 -2.263827 -0.001292 1.420736 21 1 0 -3.508235 -0.000856 0.120085 22 8 0 -1.823438 1.147646 -0.248640 23 8 0 -1.822928 -1.148195 -0.249891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386607 0.000000 3 C 2.400932 2.729056 0.000000 4 C 1.407755 2.400948 1.386601 0.000000 5 H 1.088299 2.151540 3.379515 2.165176 0.000000 6 H 2.165176 3.379524 2.151543 1.088299 2.488780 7 C 2.878613 2.315720 3.025372 3.200248 3.492571 8 H 2.896379 2.527874 3.705177 3.489169 3.170565 9 C 3.200293 3.025522 2.315507 2.878487 3.956671 10 H 3.489202 3.705304 2.527721 2.896253 4.092065 11 H 3.386189 3.811761 1.089070 2.140847 4.273645 12 H 2.140840 1.089071 3.811760 3.386192 2.468862 13 C 2.920332 2.558885 1.515122 2.516921 4.007599 14 H 3.843599 3.326276 2.145615 3.382418 4.925125 15 H 3.485238 3.278190 2.124764 2.988695 4.523703 16 C 2.516977 1.515120 2.558905 2.920409 3.490470 17 H 3.382347 2.145558 3.326073 3.843475 4.285410 18 H 2.989016 2.124820 3.278458 3.485649 3.844899 19 C 4.709684 3.863265 3.863056 4.709595 5.547485 20 H 4.900708 3.923883 3.923707 4.900637 5.836401 21 H 5.723542 4.879115 4.878894 5.723442 6.499654 22 O 3.987488 3.029338 3.929501 4.373936 4.656242 23 O 4.373975 3.929668 3.029097 3.987349 5.233923 6 7 8 9 10 6 H 0.000000 7 C 3.956571 0.000000 8 H 4.091985 1.077271 0.000000 9 C 3.492380 1.389221 2.212800 0.000000 10 H 3.170343 2.212780 2.689225 1.077270 0.000000 11 H 2.468890 3.766361 4.479921 2.719009 2.630804 12 H 4.273632 2.719313 2.631049 3.766578 4.480093 13 C 3.490423 3.205931 4.061192 2.848391 3.507591 14 H 4.285473 3.328370 4.336007 2.790973 3.526371 15 H 3.844593 4.284925 5.091183 3.897176 4.447362 16 C 4.007680 2.848332 3.507507 3.205875 4.061169 17 H 4.924981 2.790536 3.525930 3.327968 4.335637 18 H 4.524167 3.897143 4.447339 4.284925 5.091277 19 C 5.547333 2.263094 3.209030 2.263081 3.209002 20 H 5.836284 2.942241 3.937376 2.942230 3.937364 21 H 6.499479 3.065500 3.850643 3.065488 3.850605 22 O 5.233828 1.392898 2.081971 2.264853 3.241682 23 O 4.656031 2.264870 3.241719 1.392899 2.081965 11 12 13 14 15 11 H 0.000000 12 H 4.889398 0.000000 13 C 2.214522 3.538739 0.000000 14 H 2.487390 4.214481 1.095548 0.000000 15 H 2.574176 4.218019 1.098888 1.748739 0.000000 16 C 3.538736 2.214525 1.558177 2.211001 2.183147 17 H 4.214231 2.487427 2.211013 2.367080 2.909426 18 H 4.218269 2.574121 2.183154 2.909183 2.283818 19 C 4.284821 4.285170 3.437994 2.832718 4.434525 20 H 4.366985 4.367289 3.092943 2.350204 3.936689 21 H 5.194154 5.194535 4.506366 3.809106 5.474529 22 O 4.622985 3.185784 3.617175 3.423913 4.672106 23 O 3.185385 4.623254 3.083277 2.507700 4.072527 16 17 18 19 20 16 C 0.000000 17 H 1.095545 0.000000 18 H 1.098886 1.748728 0.000000 19 C 3.437921 2.832346 4.434301 0.000000 20 H 3.092874 2.349956 3.936394 1.098670 0.000000 21 H 4.506292 3.808751 5.474279 1.097996 1.800067 22 O 3.083208 2.507266 4.072347 1.424439 2.073841 23 O 3.617108 3.423543 4.671989 1.424429 2.073831 21 22 23 21 H 0.000000 22 O 2.072090 0.000000 23 O 2.072083 2.295842 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 2.109707 0.703725 -0.726716 2 6 0 1.194148 1.364537 0.078118 3 6 0 1.193906 -1.364520 0.078361 4 6 0 2.109576 -0.704030 -0.726602 5 1 0 2.649450 1.244125 -1.501983 6 1 0 2.649191 -1.244655 -1.501801 7 6 0 -0.758501 0.694525 -0.971075 8 1 0 -0.506198 1.344447 -1.792329 9 6 0 -0.758509 -0.694696 -0.970916 10 1 0 -0.506248 -1.344778 -1.792055 11 1 0 1.088416 -2.444690 -0.012065 12 1 0 1.088859 2.444708 -0.012543 13 6 0 0.792326 -0.778915 1.416792 14 1 0 -0.181007 -1.183365 1.715573 15 1 0 1.507685 -1.141602 2.167972 16 6 0 0.792254 0.779262 1.416596 17 1 0 -0.181216 1.183716 1.714912 18 1 0 1.507301 1.142216 2.167943 19 6 0 -2.404050 0.000062 0.418703 20 1 0 -2.199776 0.000183 1.498215 21 1 0 -3.487474 0.000043 0.240408 22 8 0 -1.815881 1.147918 -0.185870 23 8 0 -1.815883 -1.147923 -0.185606 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100591 1.0127518 0.9486922 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 650.5347265056 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= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 2 - exo - real\start from product\TS_berny_dft.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000584 0.000037 0.000136 Ang= 0.07 deg. Keep R1 ints in memory in canonical form, NReq=164757868. 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) = -500.488668994 A.U. after 8 cycles NFock= 8 Conv=0.52D-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 -0.000004199 0.000001760 0.000005287 2 6 0.000003153 -0.000004446 -0.000001771 3 6 -0.000004903 -0.000000296 0.000000694 4 6 0.000004112 0.000000649 -0.000001689 5 1 -0.000000855 -0.000000087 -0.000000782 6 1 -0.000000605 0.000000354 -0.000000293 7 6 -0.000002470 0.000002078 -0.000001940 8 1 0.000001334 -0.000000698 0.000000947 9 6 0.000009057 -0.000003503 0.000001011 10 1 0.000000480 -0.000000728 -0.000000798 11 1 0.000001533 -0.000000173 -0.000001337 12 1 -0.000001391 -0.000000334 -0.000001727 13 6 0.000000603 -0.000000026 0.000004185 14 1 0.000000678 -0.000001141 -0.000002312 15 1 -0.000001467 -0.000000316 0.000001349 16 6 -0.000000111 0.000001370 -0.000001321 17 1 -0.000000421 0.000000955 0.000002776 18 1 0.000001326 0.000000575 -0.000000247 19 6 -0.000002290 0.000001444 -0.000000388 20 1 -0.000000233 0.000000558 -0.000001971 21 1 0.000000368 0.000000637 -0.000000231 22 8 -0.000001239 0.000002949 0.000002304 23 8 -0.000002460 -0.000001583 -0.000001746 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009057 RMS 0.000002202 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005009 RMS 0.000000903 Search for a saddle point. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03854 0.00091 0.00101 0.00218 0.00476 Eigenvalues --- 0.00513 0.01369 0.01410 0.01474 0.01492 Eigenvalues --- 0.01785 0.01986 0.02299 0.02350 0.02523 Eigenvalues --- 0.02898 0.03113 0.03309 0.03333 0.03729 Eigenvalues --- 0.04110 0.04285 0.04726 0.04988 0.05274 Eigenvalues --- 0.05289 0.05447 0.05453 0.06142 0.06463 Eigenvalues --- 0.08225 0.08331 0.08880 0.09350 0.11186 Eigenvalues --- 0.11772 0.12153 0.12718 0.15483 0.16208 Eigenvalues --- 0.16907 0.18917 0.23060 0.23908 0.25525 Eigenvalues --- 0.26019 0.27572 0.28224 0.29804 0.30385 Eigenvalues --- 0.30981 0.32064 0.33295 0.33995 0.35161 Eigenvalues --- 0.35183 0.36041 0.36145 0.38806 0.38925 Eigenvalues --- 0.40740 0.40989 0.43203 Eigenvectors required to have negative eigenvalues: R4 R8 D58 D60 D63 1 0.56523 0.56487 -0.17123 0.17114 0.14974 D67 R13 D56 D54 D3 1 -0.14963 -0.13091 -0.11616 0.11599 -0.10653 RFO step: Lambda0=9.888959096D-11 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00010150 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62031 -0.00001 0.00000 -0.00001 -0.00001 2.62029 R2 2.66027 0.00000 0.00000 0.00000 0.00000 2.66027 R3 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R4 4.37608 0.00000 0.00000 -0.00018 -0.00018 4.37590 R5 2.05805 0.00000 0.00000 0.00000 0.00000 2.05804 R6 2.86316 0.00000 0.00000 0.00000 0.00000 2.86317 R7 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R8 4.37567 0.00000 0.00000 0.00021 0.00021 4.37588 R9 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R10 2.86317 0.00000 0.00000 0.00000 0.00000 2.86316 R11 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R12 2.03575 0.00000 0.00000 0.00000 0.00000 2.03574 R13 2.62525 0.00000 0.00000 0.00000 0.00000 2.62525 R14 2.63220 0.00000 0.00000 0.00001 0.00001 2.63221 R15 2.03575 0.00000 0.00000 0.00000 0.00000 2.03575 R16 2.63220 0.00000 0.00000 0.00000 0.00000 2.63220 R17 2.07029 0.00000 0.00000 0.00000 0.00000 2.07028 R18 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R19 2.94453 0.00000 0.00000 0.00001 0.00001 2.94454 R20 4.44124 0.00000 0.00000 -0.00013 -0.00013 4.44111 R21 2.07028 0.00000 0.00000 0.00000 0.00000 2.07029 R22 2.07659 0.00000 0.00000 0.00000 0.00000 2.07660 R23 4.44077 0.00000 0.00000 0.00049 0.00049 4.44126 R24 2.07618 0.00000 0.00000 0.00000 0.00000 2.07618 R25 2.07491 0.00000 0.00000 0.00000 0.00000 2.07491 R26 2.69180 0.00000 0.00000 -0.00001 -0.00001 2.69179 R27 2.69178 0.00000 0.00000 0.00002 0.00002 2.69180 A1 2.06742 0.00000 0.00000 -0.00001 -0.00001 2.06741 A2 2.09938 0.00000 0.00000 0.00000 0.00000 2.09938 A3 2.09054 0.00000 0.00000 -0.00001 -0.00001 2.09053 A4 1.72733 0.00000 0.00000 0.00002 0.00002 1.72735 A5 2.08081 0.00000 0.00000 0.00001 0.00001 2.08082 A6 2.09881 0.00000 0.00000 -0.00004 -0.00004 2.09877 A7 1.73932 0.00000 0.00000 -0.00008 -0.00008 1.73925 A8 1.63566 0.00000 0.00000 0.00012 0.00012 1.63578 A9 2.01643 0.00000 0.00000 0.00000 0.00000 2.01643 A10 1.72739 0.00000 0.00000 -0.00005 -0.00005 1.72734 A11 2.08083 0.00000 0.00000 -0.00002 -0.00002 2.08081 A12 2.09873 0.00000 0.00000 0.00005 0.00005 2.09878 A13 1.73921 0.00000 0.00000 0.00003 0.00003 1.73924 A14 1.63585 0.00000 0.00000 -0.00008 -0.00008 1.63577 A15 2.01642 0.00000 0.00000 0.00002 0.00002 2.01644 A16 2.06740 0.00000 0.00000 0.00001 0.00001 2.06741 A17 2.09054 0.00000 0.00000 0.00000 0.00000 2.09054 A18 2.09939 0.00000 0.00000 -0.00001 -0.00001 2.09938 A19 1.54415 0.00000 0.00000 0.00000 0.00000 1.54415 A20 1.86428 0.00000 0.00000 0.00001 0.00001 1.86429 A21 1.86556 0.00000 0.00000 -0.00001 -0.00001 1.86556 A22 2.21855 0.00000 0.00000 -0.00002 -0.00002 2.21853 A23 1.99453 0.00000 0.00000 0.00000 0.00000 1.99452 A24 1.90227 0.00000 0.00000 0.00001 0.00001 1.90228 A25 1.86432 0.00000 0.00000 -0.00002 -0.00002 1.86430 A26 1.54419 0.00000 0.00000 -0.00005 -0.00005 1.54414 A27 1.86551 0.00000 0.00000 0.00005 0.00005 1.86557 A28 2.21851 0.00000 0.00000 0.00003 0.00003 2.21854 A29 1.90229 0.00000 0.00000 -0.00001 -0.00001 1.90228 A30 1.99452 0.00000 0.00000 0.00000 0.00000 1.99452 A31 1.91103 0.00000 0.00000 -0.00004 -0.00004 1.91099 A32 1.87943 0.00000 0.00000 0.00005 0.00005 1.87948 A33 1.96753 0.00000 0.00000 -0.00002 -0.00002 1.96751 A34 1.84428 0.00000 0.00000 -0.00001 -0.00001 1.84427 A35 1.94891 0.00000 0.00000 0.00002 0.00002 1.94893 A36 1.90728 0.00000 0.00000 0.00001 0.00001 1.90728 A37 2.15557 0.00000 0.00000 0.00015 0.00015 2.15572 A38 1.96751 0.00000 0.00000 0.00001 0.00001 1.96752 A39 1.91096 0.00000 0.00000 0.00004 0.00004 1.91100 A40 1.87951 0.00000 0.00000 -0.00005 -0.00005 1.87945 A41 1.94893 0.00000 0.00000 -0.00001 -0.00001 1.94892 A42 1.90729 0.00000 0.00000 -0.00001 -0.00001 1.90728 A43 1.84427 0.00000 0.00000 0.00001 0.00001 1.84428 A44 2.15582 0.00000 0.00000 -0.00016 -0.00016 2.15566 A45 1.92092 0.00000 0.00000 0.00000 0.00000 1.92092 A46 1.91789 0.00000 0.00000 -0.00001 -0.00001 1.91788 A47 1.91789 0.00000 0.00000 0.00000 0.00000 1.91789 A48 1.91615 0.00000 0.00000 0.00001 0.00001 1.91615 A49 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A50 1.87432 0.00000 0.00000 0.00000 0.00000 1.87432 A51 1.05556 0.00000 0.00000 -0.00004 -0.00004 1.05552 A52 1.82402 0.00000 0.00000 -0.00007 -0.00007 1.82395 A53 1.82386 0.00000 0.00000 0.00010 0.00010 1.82396 A54 1.86545 0.00000 0.00000 -0.00001 -0.00001 1.86544 A55 1.86544 0.00000 0.00000 0.00000 0.00000 1.86545 D1 -1.13874 0.00000 0.00000 -0.00008 -0.00008 -1.13882 D2 -2.99630 0.00000 0.00000 0.00000 0.00000 -2.99630 D3 0.60088 0.00000 0.00000 0.00006 0.00006 0.60094 D4 1.76008 0.00000 0.00000 -0.00013 -0.00013 1.75994 D5 -0.09749 0.00000 0.00000 -0.00006 -0.00006 -0.09754 D6 -2.78349 0.00000 0.00000 0.00001 0.00001 -2.78348 D7 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D8 2.90004 0.00000 0.00000 -0.00002 -0.00002 2.90002 D9 -2.90010 0.00000 0.00000 0.00007 0.00007 -2.90003 D10 -0.00004 0.00000 0.00000 0.00003 0.00003 0.00000 D11 -1.25628 0.00000 0.00000 0.00005 0.00005 -1.25623 D12 0.98647 0.00000 0.00000 0.00004 0.00004 0.98651 D13 3.02073 0.00000 0.00000 0.00006 0.00006 3.02079 D14 0.87098 0.00000 0.00000 0.00005 0.00005 0.87103 D15 3.11373 0.00000 0.00000 0.00003 0.00003 3.11376 D16 -1.13520 0.00000 0.00000 0.00005 0.00005 -1.13515 D17 2.90764 0.00000 0.00000 0.00006 0.00006 2.90771 D18 -1.13279 0.00000 0.00000 0.00005 0.00005 -1.13275 D19 0.90147 0.00000 0.00000 0.00007 0.00007 0.90154 D20 -0.56900 0.00000 0.00000 -0.00024 -0.00024 -0.56924 D21 -2.74980 0.00000 0.00000 -0.00027 -0.00027 -2.75007 D22 1.53621 0.00000 0.00000 -0.00028 -0.00028 1.53594 D23 1.22232 0.00000 0.00000 -0.00015 -0.00015 1.22217 D24 -0.95847 0.00000 0.00000 -0.00019 -0.00019 -0.95866 D25 -2.95565 0.00000 0.00000 -0.00019 -0.00019 -2.95584 D26 3.01217 0.00000 0.00000 -0.00018 -0.00018 3.01199 D27 0.83137 0.00000 0.00000 -0.00021 -0.00021 0.83116 D28 -1.16580 0.00000 0.00000 -0.00022 -0.00022 -1.16602 D29 1.13888 0.00000 0.00000 -0.00005 -0.00005 1.13883 D30 -1.75992 0.00000 0.00000 -0.00002 -0.00002 -1.75993 D31 2.99635 0.00000 0.00000 -0.00005 -0.00005 2.99630 D32 0.09755 0.00000 0.00000 -0.00002 -0.00002 0.09753 D33 -0.60098 0.00000 0.00000 0.00006 0.00006 -0.60092 D34 2.78340 0.00000 0.00000 0.00010 0.00010 2.78350 D35 -0.98654 0.00000 0.00000 0.00002 0.00002 -0.98652 D36 1.25619 0.00000 0.00000 0.00002 0.00002 1.25622 D37 -3.02082 0.00000 0.00000 0.00001 0.00001 -3.02080 D38 -3.11381 0.00000 0.00000 0.00005 0.00005 -3.11376 D39 -0.87107 0.00000 0.00000 0.00005 0.00005 -0.87102 D40 1.13510 0.00000 0.00000 0.00004 0.00004 1.13514 D41 1.13270 0.00000 0.00000 0.00004 0.00004 1.13274 D42 -2.90775 0.00000 0.00000 0.00005 0.00005 -2.90771 D43 -0.90158 0.00000 0.00000 0.00004 0.00004 -0.90154 D44 2.75027 0.00000 0.00000 -0.00026 -0.00026 2.75001 D45 -1.53573 0.00000 0.00000 -0.00027 -0.00027 -1.53600 D46 0.56943 0.00000 0.00000 -0.00024 -0.00024 0.56919 D47 0.95877 0.00000 0.00000 -0.00017 -0.00017 0.95861 D48 2.95596 0.00000 0.00000 -0.00017 -0.00017 2.95578 D49 -1.22207 0.00000 0.00000 -0.00014 -0.00014 -1.22221 D50 -0.83104 0.00000 0.00000 -0.00016 -0.00016 -0.83120 D51 1.16615 0.00000 0.00000 -0.00017 -0.00017 1.16597 D52 -3.01188 0.00000 0.00000 -0.00014 -0.00014 -3.01202 D53 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D54 -1.76585 0.00000 0.00000 0.00006 0.00006 -1.76579 D55 2.00973 0.00000 0.00000 0.00003 0.00003 2.00976 D56 1.76582 0.00000 0.00000 -0.00001 -0.00001 1.76580 D57 -0.00005 0.00000 0.00000 0.00006 0.00006 0.00001 D58 -2.50766 0.00000 0.00000 0.00003 0.00003 -2.50763 D59 -2.00971 0.00000 0.00000 -0.00002 -0.00002 -2.00973 D60 2.50761 0.00000 0.00000 0.00005 0.00005 2.50766 D61 -0.00001 0.00000 0.00000 0.00003 0.00003 0.00002 D62 -1.91000 0.00000 0.00000 -0.00004 -0.00004 -1.91004 D63 2.69579 0.00000 0.00000 -0.00003 -0.00003 2.69576 D64 0.09890 0.00000 0.00000 -0.00002 -0.00002 0.09889 D65 1.91004 0.00000 0.00000 -0.00002 -0.00002 1.91001 D66 -0.09889 0.00000 0.00000 -0.00002 -0.00002 -0.09892 D67 -2.69573 0.00000 0.00000 -0.00006 -0.00006 -2.69579 D68 -1.77111 0.00000 0.00000 -0.00016 -0.00016 -1.77126 D69 2.49239 0.00000 0.00000 -0.00019 -0.00019 2.49220 D70 0.42048 0.00000 0.00000 -0.00020 -0.00020 0.42028 D71 -0.00027 0.00000 0.00000 0.00030 0.00030 0.00003 D72 2.15967 0.00000 0.00000 0.00037 0.00037 2.16003 D73 -2.08950 0.00000 0.00000 0.00037 0.00037 -2.08914 D74 -2.16031 0.00000 0.00000 0.00036 0.00036 -2.15995 D75 -0.00037 0.00000 0.00000 0.00042 0.00042 0.00005 D76 2.03364 0.00000 0.00000 0.00042 0.00042 2.03407 D77 2.08887 0.00000 0.00000 0.00036 0.00036 2.08923 D78 -2.03438 0.00000 0.00000 0.00042 0.00042 -2.03396 D79 -0.00037 0.00000 0.00000 0.00042 0.00042 0.00006 D80 -0.45446 0.00000 0.00000 0.00005 0.00005 -0.45441 D81 1.26758 0.00000 0.00000 0.00020 0.00020 1.26778 D82 1.77152 0.00000 0.00000 -0.00028 -0.00028 1.77123 D83 -0.42001 0.00000 0.00000 -0.00033 -0.00033 -0.42033 D84 -2.49193 0.00000 0.00000 -0.00032 -0.00032 -2.49225 D85 0.45426 0.00000 0.00000 0.00017 0.00017 0.45443 D86 -1.26806 0.00000 0.00000 0.00031 0.00031 -1.26774 D87 2.59452 0.00000 0.00000 0.00002 0.00002 2.59454 D88 -2.59451 0.00000 0.00000 -0.00002 -0.00002 -2.59453 D89 -1.57647 0.00000 0.00000 0.00002 0.00002 -1.57644 D90 -0.48231 0.00000 0.00000 -0.00001 -0.00001 -0.48232 D91 0.48231 0.00000 0.00000 0.00002 0.00002 0.48234 D92 1.57647 0.00000 0.00000 -0.00001 -0.00001 1.57646 D93 1.92724 0.00000 0.00000 0.00000 0.00000 1.92724 D94 -2.24087 0.00000 0.00000 0.00000 0.00000 -2.24087 D95 -0.15835 0.00000 0.00000 0.00000 0.00000 -0.15835 D96 -1.92725 0.00000 0.00000 0.00002 0.00002 -1.92723 D97 2.24087 0.00000 0.00000 0.00002 0.00002 2.24089 D98 0.15835 0.00000 0.00000 0.00001 0.00001 0.15836 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000579 0.001800 YES RMS Displacement 0.000101 0.001200 YES Predicted change in Energy=-2.710650D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3866 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4078 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0883 -DE/DX = 0.0 ! ! R4 R(2,7) 2.3157 -DE/DX = 0.0 ! ! R5 R(2,12) 1.0891 -DE/DX = 0.0 ! ! R6 R(2,16) 1.5151 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3866 -DE/DX = 0.0 ! ! R8 R(3,9) 2.3155 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0891 -DE/DX = 0.0 ! ! R10 R(3,13) 1.5151 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0883 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0773 -DE/DX = 0.0 ! ! R13 R(7,9) 1.3892 -DE/DX = 0.0 ! ! R14 R(7,22) 1.3929 -DE/DX = 0.0 ! ! R15 R(9,10) 1.0773 -DE/DX = 0.0 ! ! R16 R(9,23) 1.3929 -DE/DX = 0.0 ! ! R17 R(13,14) 1.0955 -DE/DX = 0.0 ! ! R18 R(13,15) 1.0989 -DE/DX = 0.0 ! ! R19 R(13,16) 1.5582 -DE/DX = 0.0 ! ! R20 R(14,20) 2.3502 -DE/DX = 0.0 ! ! R21 R(16,17) 1.0955 -DE/DX = 0.0 ! ! R22 R(16,18) 1.0989 -DE/DX = 0.0 ! ! R23 R(17,20) 2.35 -DE/DX = 0.0 ! ! R24 R(19,20) 1.0987 -DE/DX = 0.0 ! ! R25 R(19,21) 1.098 -DE/DX = 0.0 ! ! R26 R(19,22) 1.4244 -DE/DX = 0.0 ! ! R27 R(19,23) 1.4244 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.4544 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.2856 -DE/DX = 0.0 ! ! A3 A(4,1,5) 119.7792 -DE/DX = 0.0 ! ! A4 A(1,2,7) 98.9689 -DE/DX = 0.0 ! ! A5 A(1,2,12) 119.2217 -DE/DX = 0.0 ! ! A6 A(1,2,16) 120.2528 -DE/DX = 0.0 ! ! A7 A(7,2,12) 99.6559 -DE/DX = 0.0 ! ! A8 A(7,2,16) 93.7165 -DE/DX = 0.0 ! ! A9 A(12,2,16) 115.5329 -DE/DX = 0.0 ! ! A10 A(4,3,9) 98.9723 -DE/DX = 0.0 ! ! A11 A(4,3,11) 119.2229 -DE/DX = 0.0 ! ! A12 A(4,3,13) 120.2485 -DE/DX = 0.0 ! ! A13 A(9,3,11) 99.6491 -DE/DX = 0.0 ! ! A14 A(9,3,13) 93.7276 -DE/DX = 0.0 ! ! A15 A(11,3,13) 115.5325 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.4535 -DE/DX = 0.0 ! ! A17 A(1,4,6) 119.7791 -DE/DX = 0.0 ! ! A18 A(3,4,6) 120.2863 -DE/DX = 0.0 ! ! A19 A(2,7,8) 88.4734 -DE/DX = 0.0 ! ! A20 A(2,7,9) 106.8152 -DE/DX = 0.0 ! ! A21 A(2,7,22) 106.8889 -DE/DX = 0.0 ! ! A22 A(8,7,9) 127.1133 -DE/DX = 0.0 ! ! A23 A(8,7,22) 114.2779 -DE/DX = 0.0 ! ! A24 A(9,7,22) 108.9919 -DE/DX = 0.0 ! ! A25 A(3,9,7) 106.8175 -DE/DX = 0.0 ! ! A26 A(3,9,10) 88.4757 -DE/DX = 0.0 ! ! A27 A(3,9,23) 106.8861 -DE/DX = 0.0 ! ! A28 A(7,9,10) 127.1112 -DE/DX = 0.0 ! ! A29 A(7,9,23) 108.993 -DE/DX = 0.0 ! ! A30 A(10,9,23) 114.2774 -DE/DX = 0.0 ! ! A31 A(3,13,14) 109.4941 -DE/DX = 0.0 ! ! A32 A(3,13,15) 107.6833 -DE/DX = 0.0 ! ! A33 A(3,13,16) 112.7312 -DE/DX = 0.0 ! ! A34 A(14,13,15) 105.6695 -DE/DX = 0.0 ! ! A35 A(14,13,16) 111.6644 -DE/DX = 0.0 ! ! A36 A(15,13,16) 109.2788 -DE/DX = 0.0 ! ! A37 A(13,14,20) 123.5053 -DE/DX = 0.0 ! ! A38 A(2,16,13) 112.7299 -DE/DX = 0.0 ! ! A39 A(2,16,17) 109.4899 -DE/DX = 0.0 ! ! A40 A(2,16,18) 107.6878 -DE/DX = 0.0 ! ! A41 A(13,16,17) 111.6655 -DE/DX = 0.0 ! ! A42 A(13,16,18) 109.2795 -DE/DX = 0.0 ! ! A43 A(17,16,18) 105.6689 -DE/DX = 0.0 ! ! A44 A(16,17,20) 123.5194 -DE/DX = 0.0 ! ! A45 A(20,19,21) 110.0604 -DE/DX = 0.0 ! ! A46 A(20,19,22) 109.8871 -DE/DX = 0.0 ! ! A47 A(20,19,23) 109.8869 -DE/DX = 0.0 ! ! A48 A(21,19,22) 109.7872 -DE/DX = 0.0 ! ! A49 A(21,19,23) 109.7874 -DE/DX = 0.0 ! ! A50 A(22,19,23) 107.3904 -DE/DX = 0.0 ! ! A51 A(14,20,17) 60.4792 -DE/DX = 0.0 ! ! A52 A(14,20,19) 104.5086 -DE/DX = 0.0 ! ! A53 A(17,20,19) 104.4994 -DE/DX = 0.0 ! ! A54 A(7,22,19) 106.8825 -DE/DX = 0.0 ! ! A55 A(9,23,19) 106.8821 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -65.245 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -171.6756 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 34.4277 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 100.845 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) -5.5856 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -159.4823 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -0.0011 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 166.1602 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -166.1634 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) -0.0021 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) -71.9795 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) 56.5205 -DE/DX = 0.0 ! ! D13 D(1,2,7,22) 173.0749 -DE/DX = 0.0 ! ! D14 D(12,2,7,8) 49.9036 -DE/DX = 0.0 ! ! D15 D(12,2,7,9) 178.4036 -DE/DX = 0.0 ! ! D16 D(12,2,7,22) -65.042 -DE/DX = 0.0 ! ! D17 D(16,2,7,8) 166.5957 -DE/DX = 0.0 ! ! D18 D(16,2,7,9) -64.9043 -DE/DX = 0.0 ! ! D19 D(16,2,7,22) 51.6502 -DE/DX = 0.0 ! ! D20 D(1,2,16,13) -32.6012 -DE/DX = 0.0 ! ! D21 D(1,2,16,17) -157.5517 -DE/DX = 0.0 ! ! D22 D(1,2,16,18) 88.0186 -DE/DX = 0.0 ! ! D23 D(7,2,16,13) 70.034 -DE/DX = 0.0 ! ! D24 D(7,2,16,17) -54.9166 -DE/DX = 0.0 ! ! D25 D(7,2,16,18) -169.3463 -DE/DX = 0.0 ! ! D26 D(12,2,16,13) 172.5847 -DE/DX = 0.0 ! ! D27 D(12,2,16,17) 47.6342 -DE/DX = 0.0 ! ! D28 D(12,2,16,18) -66.7955 -DE/DX = 0.0 ! ! D29 D(9,3,4,1) 65.2531 -DE/DX = 0.0 ! ! D30 D(9,3,4,6) -100.8358 -DE/DX = 0.0 ! ! D31 D(11,3,4,1) 171.6782 -DE/DX = 0.0 ! ! D32 D(11,3,4,6) 5.5892 -DE/DX = 0.0 ! ! D33 D(13,3,4,1) -34.4337 -DE/DX = 0.0 ! ! D34 D(13,3,4,6) 159.4773 -DE/DX = 0.0 ! ! D35 D(4,3,9,7) -56.5245 -DE/DX = 0.0 ! ! D36 D(4,3,9,10) 71.9746 -DE/DX = 0.0 ! ! D37 D(4,3,9,23) -173.08 -DE/DX = 0.0 ! ! D38 D(11,3,9,7) -178.4079 -DE/DX = 0.0 ! ! D39 D(11,3,9,10) -49.9088 -DE/DX = 0.0 ! ! D40 D(11,3,9,23) 65.0366 -DE/DX = 0.0 ! ! D41 D(13,3,9,7) 64.899 -DE/DX = 0.0 ! ! D42 D(13,3,9,10) -166.602 -DE/DX = 0.0 ! ! D43 D(13,3,9,23) -51.6565 -DE/DX = 0.0 ! ! D44 D(4,3,13,14) 157.5788 -DE/DX = 0.0 ! ! D45 D(4,3,13,15) -87.991 -DE/DX = 0.0 ! ! D46 D(4,3,13,16) 32.6257 -DE/DX = 0.0 ! ! D47 D(9,3,13,14) 54.9337 -DE/DX = 0.0 ! ! D48 D(9,3,13,15) 169.3639 -DE/DX = 0.0 ! ! D49 D(9,3,13,16) -70.0194 -DE/DX = 0.0 ! ! D50 D(11,3,13,14) -47.615 -DE/DX = 0.0 ! ! D51 D(11,3,13,15) 66.8152 -DE/DX = 0.0 ! ! D52 D(11,3,13,16) -172.5681 -DE/DX = 0.0 ! ! D53 D(2,7,9,3) 0.0012 -DE/DX = 0.0 ! ! D54 D(2,7,9,10) -101.1755 -DE/DX = 0.0 ! ! D55 D(2,7,9,23) 115.1488 -DE/DX = 0.0 ! ! D56 D(8,7,9,3) 101.1739 -DE/DX = 0.0 ! ! D57 D(8,7,9,10) -0.0029 -DE/DX = 0.0 ! ! D58 D(8,7,9,23) -143.6786 -DE/DX = 0.0 ! ! D59 D(22,7,9,3) -115.148 -DE/DX = 0.0 ! ! D60 D(22,7,9,10) 143.6753 -DE/DX = 0.0 ! ! D61 D(22,7,9,23) -0.0004 -DE/DX = 0.0 ! ! D62 D(2,7,22,19) -109.4347 -DE/DX = 0.0 ! ! D63 D(8,7,22,19) 154.4574 -DE/DX = 0.0 ! ! D64 D(9,7,22,19) 5.6668 -DE/DX = 0.0 ! ! D65 D(3,9,23,19) 109.437 -DE/DX = 0.0 ! ! D66 D(7,9,23,19) -5.6662 -DE/DX = 0.0 ! ! D67 D(10,9,23,19) -154.454 -DE/DX = 0.0 ! ! D68 D(3,13,14,20) -101.4769 -DE/DX = 0.0 ! ! D69 D(15,13,14,20) 142.8035 -DE/DX = 0.0 ! ! D70 D(16,13,14,20) 24.0919 -DE/DX = 0.0 ! ! D71 D(3,13,16,2) -0.0156 -DE/DX = 0.0 ! ! D72 D(3,13,16,17) 123.7399 -DE/DX = 0.0 ! ! D73 D(3,13,16,18) -119.7198 -DE/DX = 0.0 ! ! D74 D(14,13,16,2) -123.7767 -DE/DX = 0.0 ! ! D75 D(14,13,16,17) -0.0212 -DE/DX = 0.0 ! ! D76 D(14,13,16,18) 116.5192 -DE/DX = 0.0 ! ! D77 D(15,13,16,2) 119.6832 -DE/DX = 0.0 ! ! D78 D(15,13,16,17) -116.5613 -DE/DX = 0.0 ! ! D79 D(15,13,16,18) -0.021 -DE/DX = 0.0 ! ! D80 D(13,14,20,17) -26.0384 -DE/DX = 0.0 ! ! D81 D(13,14,20,19) 72.6271 -DE/DX = 0.0 ! ! D82 D(2,16,17,20) 101.5004 -DE/DX = 0.0 ! ! D83 D(13,16,17,20) -24.0646 -DE/DX = 0.0 ! ! D84 D(18,16,17,20) -142.7771 -DE/DX = 0.0 ! ! D85 D(16,17,20,14) 26.0269 -DE/DX = 0.0 ! ! D86 D(16,17,20,19) -72.6542 -DE/DX = 0.0 ! ! D87 D(21,19,20,14) 148.6549 -DE/DX = 0.0 ! ! D88 D(21,19,20,17) -148.6544 -DE/DX = 0.0 ! ! D89 D(22,19,20,14) -90.3248 -DE/DX = 0.0 ! ! D90 D(22,19,20,17) -27.6341 -DE/DX = 0.0 ! ! D91 D(23,19,20,14) 27.6345 -DE/DX = 0.0 ! ! D92 D(23,19,20,17) 90.3252 -DE/DX = 0.0 ! ! D93 D(20,19,22,7) 110.423 -DE/DX = 0.0 ! ! D94 D(21,19,22,7) -128.3926 -DE/DX = 0.0 ! ! D95 D(23,19,22,7) -9.0728 -DE/DX = 0.0 ! ! D96 D(20,19,23,9) -110.4234 -DE/DX = 0.0 ! ! D97 D(21,19,23,9) 128.3922 -DE/DX = 0.0 ! ! D98 D(22,19,23,9) 9.0725 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.118301 0.704618 -0.656662 2 6 0 1.175887 1.364705 0.117173 3 6 0 1.176258 -1.364351 0.115606 4 6 0 2.118486 -0.703136 -0.657482 5 1 0 2.683840 1.245646 -1.412868 6 1 0 2.684141 -1.243134 -1.414339 7 6 0 -0.739996 0.694993 -0.997922 8 1 0 -0.460201 1.345515 -1.809740 9 6 0 -0.739694 -0.694227 -0.998681 10 1 0 -0.459650 -1.343709 -1.811244 11 1 0 1.074133 -2.444482 0.020950 12 1 0 1.073480 2.444915 0.023715 13 6 0 0.729494 -0.779722 1.440071 14 1 0 -0.253297 -1.184570 1.705485 15 1 0 1.419113 -1.142764 2.214783 16 6 0 0.729074 0.778455 1.440901 17 1 0 -0.254023 1.182510 1.706380 18 1 0 1.418211 1.141053 2.216249 19 6 0 -2.431463 -0.000734 0.334931 20 1 0 -2.263827 -0.001292 1.420736 21 1 0 -3.508235 -0.000856 0.120085 22 8 0 -1.823438 1.147646 -0.248640 23 8 0 -1.822928 -1.148195 -0.249891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386607 0.000000 3 C 2.400932 2.729056 0.000000 4 C 1.407755 2.400948 1.386601 0.000000 5 H 1.088299 2.151540 3.379515 2.165176 0.000000 6 H 2.165176 3.379524 2.151543 1.088299 2.488780 7 C 2.878613 2.315720 3.025372 3.200248 3.492571 8 H 2.896379 2.527874 3.705177 3.489169 3.170565 9 C 3.200293 3.025522 2.315507 2.878487 3.956671 10 H 3.489202 3.705304 2.527721 2.896253 4.092065 11 H 3.386189 3.811761 1.089070 2.140847 4.273645 12 H 2.140840 1.089071 3.811760 3.386192 2.468862 13 C 2.920332 2.558885 1.515122 2.516921 4.007599 14 H 3.843599 3.326276 2.145615 3.382418 4.925125 15 H 3.485238 3.278190 2.124764 2.988695 4.523703 16 C 2.516977 1.515120 2.558905 2.920409 3.490470 17 H 3.382347 2.145558 3.326073 3.843475 4.285410 18 H 2.989016 2.124820 3.278458 3.485649 3.844899 19 C 4.709684 3.863265 3.863056 4.709595 5.547485 20 H 4.900708 3.923883 3.923707 4.900637 5.836401 21 H 5.723542 4.879115 4.878894 5.723442 6.499654 22 O 3.987488 3.029338 3.929501 4.373936 4.656242 23 O 4.373975 3.929668 3.029097 3.987349 5.233923 6 7 8 9 10 6 H 0.000000 7 C 3.956571 0.000000 8 H 4.091985 1.077271 0.000000 9 C 3.492380 1.389221 2.212800 0.000000 10 H 3.170343 2.212780 2.689225 1.077270 0.000000 11 H 2.468890 3.766361 4.479921 2.719009 2.630804 12 H 4.273632 2.719313 2.631049 3.766578 4.480093 13 C 3.490423 3.205931 4.061192 2.848391 3.507591 14 H 4.285473 3.328370 4.336007 2.790973 3.526371 15 H 3.844593 4.284925 5.091183 3.897176 4.447362 16 C 4.007680 2.848332 3.507507 3.205875 4.061169 17 H 4.924981 2.790536 3.525930 3.327968 4.335637 18 H 4.524167 3.897143 4.447339 4.284925 5.091277 19 C 5.547333 2.263094 3.209030 2.263081 3.209002 20 H 5.836284 2.942241 3.937376 2.942230 3.937364 21 H 6.499479 3.065500 3.850643 3.065488 3.850605 22 O 5.233828 1.392898 2.081971 2.264853 3.241682 23 O 4.656031 2.264870 3.241719 1.392899 2.081965 11 12 13 14 15 11 H 0.000000 12 H 4.889398 0.000000 13 C 2.214522 3.538739 0.000000 14 H 2.487390 4.214481 1.095548 0.000000 15 H 2.574176 4.218019 1.098888 1.748739 0.000000 16 C 3.538736 2.214525 1.558177 2.211001 2.183147 17 H 4.214231 2.487427 2.211013 2.367080 2.909426 18 H 4.218269 2.574121 2.183154 2.909183 2.283818 19 C 4.284821 4.285170 3.437994 2.832718 4.434525 20 H 4.366985 4.367289 3.092943 2.350204 3.936689 21 H 5.194154 5.194535 4.506366 3.809106 5.474529 22 O 4.622985 3.185784 3.617175 3.423913 4.672106 23 O 3.185385 4.623254 3.083277 2.507700 4.072527 16 17 18 19 20 16 C 0.000000 17 H 1.095545 0.000000 18 H 1.098886 1.748728 0.000000 19 C 3.437921 2.832346 4.434301 0.000000 20 H 3.092874 2.349956 3.936394 1.098670 0.000000 21 H 4.506292 3.808751 5.474279 1.097996 1.800067 22 O 3.083208 2.507266 4.072347 1.424439 2.073841 23 O 3.617108 3.423543 4.671989 1.424429 2.073831 21 22 23 21 H 0.000000 22 O 2.072090 0.000000 23 O 2.072083 2.295842 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 2.109707 0.703725 -0.726716 2 6 0 1.194148 1.364537 0.078118 3 6 0 1.193906 -1.364520 0.078361 4 6 0 2.109576 -0.704030 -0.726602 5 1 0 2.649450 1.244125 -1.501983 6 1 0 2.649191 -1.244655 -1.501801 7 6 0 -0.758501 0.694525 -0.971075 8 1 0 -0.506198 1.344447 -1.792329 9 6 0 -0.758509 -0.694696 -0.970916 10 1 0 -0.506248 -1.344778 -1.792055 11 1 0 1.088416 -2.444690 -0.012065 12 1 0 1.088859 2.444708 -0.012543 13 6 0 0.792326 -0.778915 1.416792 14 1 0 -0.181007 -1.183365 1.715573 15 1 0 1.507685 -1.141602 2.167972 16 6 0 0.792254 0.779262 1.416596 17 1 0 -0.181216 1.183716 1.714912 18 1 0 1.507301 1.142216 2.167943 19 6 0 -2.404050 0.000062 0.418703 20 1 0 -2.199776 0.000183 1.498215 21 1 0 -3.487474 0.000043 0.240408 22 8 0 -1.815881 1.147918 -0.185870 23 8 0 -1.815883 -1.147923 -0.185606 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100591 1.0127518 0.9486922 ********************************************************************** 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 -- -19.17684 -19.17683 -10.29230 -10.23860 -10.23802 Alpha occ. eigenvalues -- -10.18644 -10.18641 -10.18037 -10.18019 -10.16936 Alpha occ. eigenvalues -- -10.16886 -1.10717 -1.01319 -0.82908 -0.76591 Alpha occ. eigenvalues -- -0.73370 -0.72868 -0.64376 -0.61453 -0.60399 Alpha occ. eigenvalues -- -0.58468 -0.53237 -0.51154 -0.49418 -0.47020 Alpha occ. eigenvalues -- -0.44671 -0.44355 -0.44104 -0.40558 -0.39790 Alpha occ. eigenvalues -- -0.38964 -0.38415 -0.37329 -0.35526 -0.34882 Alpha occ. eigenvalues -- -0.32858 -0.31942 -0.31708 -0.28626 -0.19801 Alpha occ. eigenvalues -- -0.18560 Alpha virt. eigenvalues -- -0.00699 0.01019 0.08379 0.11233 0.11913 Alpha virt. eigenvalues -- 0.12247 0.12316 0.13517 0.14424 0.14526 Alpha virt. eigenvalues -- 0.16394 0.17144 0.17765 0.19270 0.19777 Alpha virt. eigenvalues -- 0.20300 0.22889 0.23612 0.24272 0.24911 Alpha virt. eigenvalues -- 0.30439 0.31362 0.32662 0.37013 0.43216 Alpha virt. eigenvalues -- 0.47398 0.47797 0.49140 0.50831 0.52317 Alpha virt. eigenvalues -- 0.54653 0.54787 0.54867 0.56891 0.57934 Alpha virt. eigenvalues -- 0.60743 0.61335 0.61823 0.63631 0.66309 Alpha virt. eigenvalues -- 0.67863 0.71283 0.72293 0.74094 0.75190 Alpha virt. eigenvalues -- 0.77536 0.79575 0.79877 0.81071 0.82847 Alpha virt. eigenvalues -- 0.84211 0.85443 0.86451 0.88061 0.88445 Alpha virt. eigenvalues -- 0.88520 0.88709 0.89806 0.91386 0.93717 Alpha virt. eigenvalues -- 0.94030 0.95124 1.00794 1.01439 1.02295 Alpha virt. eigenvalues -- 1.02725 1.09209 1.09921 1.11414 1.14921 Alpha virt. eigenvalues -- 1.15187 1.18946 1.20405 1.25127 1.26439 Alpha virt. eigenvalues -- 1.36726 1.37046 1.39833 1.42704 1.43216 Alpha virt. eigenvalues -- 1.43860 1.47574 1.49204 1.52643 1.58530 Alpha virt. eigenvalues -- 1.63999 1.66109 1.72044 1.72342 1.75845 Alpha virt. eigenvalues -- 1.77089 1.79419 1.86001 1.87778 1.88534 Alpha virt. eigenvalues -- 1.90842 1.93562 1.95825 1.97652 1.97838 Alpha virt. eigenvalues -- 1.98101 2.00053 2.01937 2.04161 2.08890 Alpha virt. eigenvalues -- 2.12024 2.14083 2.16019 2.23013 2.25488 Alpha virt. eigenvalues -- 2.26203 2.27991 2.29193 2.30961 2.31855 Alpha virt. eigenvalues -- 2.37117 2.40151 2.43436 2.44809 2.45144 Alpha virt. eigenvalues -- 2.48408 2.52225 2.54538 2.59890 2.62740 Alpha virt. eigenvalues -- 2.64518 2.67569 2.69296 2.69442 2.73616 Alpha virt. eigenvalues -- 2.76591 2.80390 2.86686 2.87995 2.94456 Alpha virt. eigenvalues -- 3.10576 3.13119 4.00622 4.10578 4.12767 Alpha virt. eigenvalues -- 4.25202 4.26809 4.36207 4.37018 4.44858 Alpha virt. eigenvalues -- 4.48935 4.64966 4.87452 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17684 -19.17683 -10.29230 -10.23860 -10.23802 1 1 C 1S 0.00002 0.00001 -0.00002 -0.00008 -0.00004 2 2S 0.00011 0.00002 -0.00007 -0.00010 -0.00006 3 2PX -0.00001 0.00000 0.00002 0.00007 0.00005 4 2PY 0.00000 -0.00001 0.00005 0.00001 0.00000 5 2PZ -0.00002 -0.00001 0.00001 0.00003 -0.00001 6 3S -0.00117 -0.00010 0.00019 0.00041 -0.00110 7 3PX 0.00046 0.00002 -0.00024 0.00002 0.00054 8 3PY 0.00019 -0.00019 -0.00025 0.00017 0.00035 9 3PZ -0.00028 0.00004 0.00019 -0.00007 -0.00057 10 4XX 0.00001 0.00000 -0.00001 -0.00006 -0.00003 11 4YY 0.00002 0.00001 -0.00003 -0.00006 -0.00005 12 4ZZ 0.00004 0.00002 -0.00003 -0.00007 -0.00004 13 4XY 0.00000 0.00001 0.00001 -0.00002 -0.00001 14 4XZ 0.00002 0.00001 -0.00002 0.00000 -0.00001 15 4YZ -0.00001 0.00000 0.00000 0.00006 0.00006 16 2 C 1S -0.00002 0.00000 0.00004 -0.00011 -0.00023 17 2S -0.00015 -0.00003 0.00012 -0.00041 -0.00085 18 2PX -0.00001 -0.00002 -0.00003 0.00010 0.00008 19 2PY 0.00000 0.00000 -0.00006 0.00008 0.00015 20 2PZ 0.00000 0.00001 0.00003 -0.00003 -0.00010 21 3S 0.00115 0.00008 -0.00079 0.00147 0.00369 22 3PX 0.00003 0.00012 0.00019 -0.00090 -0.00076 23 3PY -0.00049 0.00003 0.00067 -0.00036 -0.00137 24 3PZ -0.00007 -0.00023 -0.00037 0.00000 -0.00002 25 4XX 0.00002 0.00001 0.00004 -0.00005 -0.00013 26 4YY -0.00002 0.00000 0.00004 -0.00020 -0.00028 27 4ZZ -0.00002 0.00000 0.00003 -0.00012 -0.00020 28 4XY -0.00001 -0.00001 -0.00002 0.00007 0.00010 29 4XZ -0.00002 0.00000 0.00003 0.00009 0.00012 30 4YZ 0.00000 0.00001 0.00002 0.00003 0.00005 31 3 C 1S 0.00002 -0.00002 0.00004 -0.00011 0.00022 32 2S 0.00009 -0.00012 0.00012 -0.00041 0.00085 33 2PX -0.00001 -0.00002 -0.00003 0.00010 -0.00008 34 2PY 0.00000 0.00000 0.00006 -0.00008 0.00015 35 2PZ 0.00001 0.00001 0.00003 -0.00003 0.00010 36 3S -0.00082 0.00081 -0.00079 0.00149 -0.00368 37 3PX 0.00006 0.00012 0.00019 -0.00090 0.00076 38 3PY -0.00039 0.00030 -0.00067 0.00037 -0.00137 39 3PZ -0.00010 -0.00022 -0.00037 0.00000 0.00002 40 4XX -0.00001 0.00003 0.00004 -0.00005 0.00013 41 4YY 0.00001 -0.00001 0.00004 -0.00020 0.00028 42 4ZZ 0.00001 -0.00001 0.00003 -0.00013 0.00020 43 4XY 0.00000 0.00002 0.00002 -0.00007 0.00010 44 4XZ 0.00001 -0.00001 0.00003 0.00009 -0.00012 45 4YZ -0.00001 -0.00001 -0.00002 -0.00003 0.00005 46 4 C 1S -0.00001 0.00002 -0.00002 -0.00009 0.00004 47 2S -0.00007 0.00009 -0.00007 -0.00010 0.00006 48 2PX 0.00000 0.00000 0.00002 0.00007 -0.00005 49 2PY 0.00001 0.00001 -0.00005 -0.00001 0.00000 50 2PZ 0.00000 -0.00002 0.00001 0.00003 0.00001 51 3S 0.00082 -0.00084 0.00019 0.00040 0.00110 52 3PX -0.00034 0.00032 -0.00024 0.00002 -0.00054 53 3PY 0.00027 0.00002 0.00025 -0.00018 0.00035 54 3PZ 0.00024 -0.00015 0.00019 -0.00007 0.00056 55 4XX -0.00001 0.00001 -0.00001 -0.00006 0.00003 56 4YY -0.00001 0.00002 -0.00003 -0.00006 0.00005 57 4ZZ -0.00002 0.00004 -0.00003 -0.00007 0.00004 58 4XY -0.00001 -0.00001 -0.00001 0.00002 -0.00001 59 4XZ -0.00001 0.00002 -0.00002 0.00000 0.00001 60 4YZ -0.00001 0.00001 0.00000 -0.00006 0.00006 61 5 H 1S 0.00001 0.00002 0.00003 0.00001 -0.00001 62 2S -0.00009 0.00005 0.00012 -0.00020 -0.00028 63 6 H 1S 0.00001 0.00002 0.00003 0.00001 0.00002 64 2S 0.00010 -0.00002 0.00012 -0.00020 0.00028 65 7 C 1S 0.00001 0.00000 -0.00012 0.70005 0.70435 66 2S 0.00025 0.00018 -0.00038 0.03450 0.03570 67 2PX -0.00025 -0.00007 -0.00006 -0.00041 -0.00036 68 2PY 0.00013 0.00008 0.00014 0.00024 -0.00010 69 2PZ 0.00020 0.00006 0.00002 0.00060 0.00067 70 3S -0.00215 -0.00069 0.00089 -0.00710 -0.01901 71 3PX 0.00110 0.00007 -0.00066 -0.00005 0.00024 72 3PY -0.00056 -0.00032 -0.00057 -0.00049 0.00480 73 3PZ -0.00097 0.00003 0.00080 -0.00079 -0.00265 74 4XX 0.00012 0.00002 0.00007 -0.00637 -0.00613 75 4YY 0.00014 -0.00006 -0.00003 -0.00643 -0.00591 76 4ZZ 0.00006 -0.00001 -0.00003 -0.00633 -0.00606 77 4XY -0.00006 -0.00005 0.00004 -0.00009 0.00002 78 4XZ -0.00007 -0.00002 -0.00018 -0.00019 -0.00019 79 4YZ 0.00005 0.00005 0.00000 -0.00007 -0.00001 80 8 H 1S 0.00007 0.00009 0.00006 -0.00026 -0.00012 81 2S -0.00002 0.00012 0.00039 0.00139 0.00070 82 9 C 1S -0.00001 0.00001 -0.00012 0.70401 -0.70039 83 2S -0.00007 0.00030 -0.00038 0.03470 -0.03551 84 2PX 0.00015 -0.00022 -0.00006 -0.00041 0.00036 85 2PY 0.00004 -0.00015 -0.00014 -0.00024 -0.00010 86 2PZ -0.00011 0.00017 0.00002 0.00061 -0.00067 87 3S 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0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00002 0.00000 0.00000 0.00000 176 2S 0.00000 -0.00063 0.00000 0.00000 0.00000 177 2PX 0.00005 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 -0.00629 0.00000 0.00000 0.00001 179 2PZ 0.00000 0.00000 0.00014 0.00000 0.00000 180 3S 0.00000 -0.00516 0.00000 -0.00002 -0.00029 181 3PX 0.00052 0.00000 0.00000 0.00000 0.00000 182 3PY 0.00000 -0.02518 0.00000 -0.00006 0.00002 183 3PZ 0.00000 0.00000 0.00163 0.00000 0.00000 184 4XX 0.00000 -0.00006 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00002 0.00000 0.00000 0.00003 186 4ZZ 0.00000 -0.00005 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 172 173 174 175 171 4ZZ 0.00079 172 4XY 0.00000 0.00161 173 4XZ 0.00000 0.00000 0.00045 174 4YZ 0.00000 0.00000 0.00000 0.00151 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 2.07557 176 2S 0.00000 0.00000 0.00000 0.00000 -0.04159 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00002 0.00000 0.00000 0.00000 -0.04102 181 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 182 3PY -0.00005 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 -0.00051 185 4YY 0.00000 0.00000 0.00000 0.00000 -0.00042 186 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00047 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 177 178 179 180 176 2S 0.50359 177 2PX 0.00000 0.64791 178 2PY 0.00000 0.00000 0.66560 179 2PZ 0.00000 0.00000 0.00000 0.71652 180 3S 0.45246 0.00000 0.00000 0.00000 0.75618 181 3PX 0.00000 0.20361 0.00000 0.00000 0.00000 182 3PY 0.00000 0.00000 0.21181 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.23212 0.00000 184 4XX -0.00156 0.00000 0.00000 0.00000 -0.00294 185 4YY -0.00456 0.00000 0.00000 0.00000 -0.01283 186 4ZZ -0.00299 0.00000 0.00000 0.00000 -0.00451 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 181 182 183 184 185 181 3PX 0.26578 182 3PY 0.00000 0.26979 183 3PZ 0.00000 0.00000 0.30851 184 4XX 0.00000 0.00000 0.00000 0.00104 185 4YY 0.00000 0.00000 0.00000 -0.00011 0.00294 186 4ZZ 0.00000 0.00000 0.00000 0.00001 -0.00008 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 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 0.00079 187 4XY 0.00000 0.00161 188 4XZ 0.00000 0.00000 0.00045 189 4YZ 0.00000 0.00000 0.00000 0.00151 Gross orbital populations: 1 1 1 C 1S 1.99191 2 2S 0.70501 3 2PX 0.64895 4 2PY 0.74796 5 2PZ 0.68314 6 3S 0.50002 7 3PX 0.32197 8 3PY 0.20202 9 3PZ 0.30110 10 4XX -0.01176 11 4YY 0.00154 12 4ZZ -0.00528 13 4XY 0.00869 14 4XZ 0.00540 15 4YZ 0.00997 16 2 C 1S 1.99262 17 2S 0.70383 18 2PX 0.61235 19 2PY 0.72536 20 2PZ 0.68244 21 3S 0.59618 22 3PX 0.32768 23 3PY 0.24310 24 3PZ 0.25796 25 4XX -0.01515 26 4YY 0.01157 27 4ZZ -0.00535 28 4XY 0.00395 29 4XZ 0.00662 30 4YZ 0.00631 31 3 C 1S 1.99262 32 2S 0.70383 33 2PX 0.61237 34 2PY 0.72535 35 2PZ 0.68244 36 3S 0.59620 37 3PX 0.32766 38 3PY 0.24311 39 3PZ 0.25795 40 4XX -0.01515 41 4YY 0.01157 42 4ZZ -0.00535 43 4XY 0.00395 44 4XZ 0.00662 45 4YZ 0.00631 46 4 C 1S 1.99191 47 2S 0.70501 48 2PX 0.64895 49 2PY 0.74795 50 2PZ 0.68316 51 3S 0.50002 52 3PX 0.32195 53 3PY 0.20204 54 3PZ 0.30110 55 4XX -0.01176 56 4YY 0.00155 57 4ZZ -0.00528 58 4XY 0.00869 59 4XZ 0.00540 60 4YZ 0.00997 61 5 H 1S 0.53307 62 2S 0.35110 63 6 H 1S 0.53307 64 2S 0.35110 65 7 C 1S 1.99219 66 2S 0.70394 67 2PX 0.59317 68 2PY 0.75708 69 2PZ 0.65431 70 3S 0.49498 71 3PX 0.25386 72 3PY 0.17399 73 3PZ 0.26763 74 4XX -0.00743 75 4YY 0.00526 76 4ZZ -0.00003 77 4XY 0.01112 78 4XZ 0.01091 79 4YZ 0.01425 80 8 H 1S 0.52970 81 2S 0.30213 82 9 C 1S 1.99219 83 2S 0.70394 84 2PX 0.59316 85 2PY 0.75710 86 2PZ 0.65429 87 3S 0.49499 88 3PX 0.25385 89 3PY 0.17400 90 3PZ 0.26763 91 4XX -0.00742 92 4YY 0.00527 93 4ZZ -0.00003 94 4XY 0.01112 95 4XZ 0.01091 96 4YZ 0.01425 97 10 H 1S 0.52971 98 2S 0.30213 99 11 H 1S 0.53359 100 2S 0.34361 101 12 H 1S 0.53359 102 2S 0.34361 103 13 C 1S 1.99220 104 2S 0.68132 105 2PX 0.72499 106 2PY 0.68460 107 2PZ 0.69614 108 3S 0.58935 109 3PX 0.33283 110 3PY 0.27009 111 3PZ 0.28728 112 4XX 0.00505 113 4YY -0.00217 114 4ZZ -0.00062 115 4XY 0.00716 116 4XZ 0.00969 117 4YZ 0.00762 118 14 H 1S 0.53199 119 2S 0.32148 120 15 H 1S 0.52953 121 2S 0.32409 122 16 C 1S 1.99220 123 2S 0.68132 124 2PX 0.72499 125 2PY 0.68460 126 2PZ 0.69614 127 3S 0.58935 128 3PX 0.33284 129 3PY 0.27010 130 3PZ 0.28727 131 4XX 0.00505 132 4YY -0.00217 133 4ZZ -0.00062 134 4XY 0.00716 135 4XZ 0.00968 136 4YZ 0.00762 137 17 H 1S 0.53199 138 2S 0.32146 139 18 H 1S 0.52953 140 2S 0.32410 141 19 C 1S 1.99193 142 2S 0.70992 143 2PX 0.73003 144 2PY 0.53059 145 2PZ 0.72491 146 3S 0.45533 147 3PX 0.24766 148 3PY 0.09849 149 3PZ 0.23699 150 4XX 0.01406 151 4YY 0.00335 152 4ZZ 0.01373 153 4XY 0.01768 154 4XZ 0.00681 155 4YZ 0.01937 156 20 H 1S 0.54161 157 2S 0.31784 158 21 H 1S 0.54013 159 2S 0.30933 160 22 O 1S 1.99234 161 2S 0.89932 162 2PX 0.93697 163 2PY 0.96358 164 2PZ 1.01234 165 3S 1.00625 166 3PX 0.52123 167 3PY 0.55961 168 3PZ 0.56877 169 4XX 0.00128 170 4YY -0.00122 171 4ZZ -0.00484 172 4XY 0.00765 173 4XZ 0.00371 174 4YZ 0.00696 175 23 O 1S 1.99234 176 2S 0.89932 177 2PX 0.93698 178 2PY 0.96356 179 2PZ 1.01236 180 3S 1.00625 181 3PX 0.52123 182 3PY 0.55959 183 3PZ 0.56879 184 4XX 0.00128 185 4YY -0.00122 186 4ZZ -0.00484 187 4XY 0.00765 188 4XZ 0.00371 189 4YZ 0.00696 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.906197 0.553434 -0.043944 0.509929 0.367130 -0.051750 2 C 0.553434 4.999248 -0.022711 -0.043943 -0.052126 0.006077 3 C -0.043944 -0.022711 4.999290 0.553400 0.006077 -0.052128 4 C 0.509929 -0.043943 0.553400 4.906266 -0.051752 0.367131 5 H 0.367130 -0.052126 0.006077 -0.051752 0.624219 -0.007408 6 H -0.051750 0.006077 -0.052128 0.367131 -0.007408 0.624218 7 C -0.016884 0.109651 -0.006325 -0.022839 0.000631 -0.000074 8 H -0.004214 -0.018621 0.001041 0.002107 0.000298 0.000020 9 C -0.022830 -0.006325 0.109668 -0.016904 -0.000074 0.000631 10 H 0.002106 0.001041 -0.018631 -0.004215 0.000020 0.000298 11 H 0.007379 0.000137 0.361915 -0.042416 -0.000145 -0.007994 12 H -0.042415 0.361913 0.000137 0.007379 -0.007995 -0.000145 13 C -0.031229 -0.033027 0.374473 -0.023518 -0.000156 0.005698 14 H 0.001073 0.001390 -0.033811 0.003494 0.000017 -0.000199 15 H 0.001689 0.002383 -0.039438 -0.005866 -0.000001 -0.000050 16 C -0.023519 0.374478 -0.033020 -0.031232 0.005698 -0.000156 17 H 0.003492 -0.033822 0.001387 0.001074 -0.000199 0.000017 18 H -0.005860 -0.039430 0.002385 0.001687 -0.000050 -0.000001 19 C -0.000126 0.000260 0.000260 -0.000126 0.000000 0.000000 20 H -0.000062 0.000715 0.000715 -0.000062 0.000000 0.000000 21 H 0.000006 -0.000074 -0.000074 0.000006 0.000000 0.000000 22 O 0.000580 -0.010794 -0.000389 0.000474 -0.000014 0.000001 23 O 0.000474 -0.000388 -0.010800 0.000580 0.000001 -0.000014 7 8 9 10 11 12 1 C -0.016884 -0.004214 -0.022830 0.002106 0.007379 -0.042415 2 C 0.109651 -0.018621 -0.006325 0.001041 0.000137 0.361913 3 C -0.006325 0.001041 0.109668 -0.018631 0.361915 0.000137 4 C -0.022839 0.002107 -0.016904 -0.004215 -0.042416 0.007379 5 H 0.000631 0.000298 -0.000074 0.000020 -0.000145 -0.007995 6 H -0.000074 0.000020 0.000631 0.000298 -0.007994 -0.000145 7 C 4.923718 0.381031 0.490220 -0.042178 0.001100 -0.008900 8 H 0.381031 0.540690 -0.042178 -0.000192 -0.000034 -0.000379 9 C 0.490220 -0.042178 4.923714 0.381034 -0.008905 0.001099 10 H -0.042178 -0.000192 0.381034 0.540700 -0.000381 -0.000034 11 H 0.001100 -0.000034 -0.008905 -0.000381 0.613631 -0.000004 12 H -0.008900 -0.000379 0.001099 -0.000034 -0.000004 0.613634 13 C -0.014423 0.000286 -0.004126 0.000462 -0.051199 0.005215 14 H 0.000554 -0.000050 -0.010500 0.000522 -0.000667 -0.000156 15 H 0.000341 0.000003 0.002065 -0.000059 -0.000655 -0.000112 16 C -0.004115 0.000460 -0.014419 0.000286 0.005215 -0.051200 17 H -0.010515 0.000523 0.000553 -0.000050 -0.000156 -0.000665 18 H 0.002064 -0.000059 0.000341 0.000003 -0.000112 -0.000657 19 C -0.058174 0.005649 -0.058176 0.005649 -0.000038 -0.000038 20 H 0.004888 -0.000394 0.004888 -0.000394 0.000009 0.000009 21 H 0.003983 0.000081 0.003982 0.000081 0.000000 0.000000 22 O 0.230651 -0.036732 -0.039178 0.002500 -0.000011 0.000523 23 O -0.039176 0.002500 0.230647 -0.036732 0.000524 -0.000011 13 14 15 16 17 18 1 C -0.031229 0.001073 0.001689 -0.023519 0.003492 -0.005860 2 C -0.033027 0.001390 0.002383 0.374478 -0.033822 -0.039430 3 C 0.374473 -0.033811 -0.039438 -0.033020 0.001387 0.002385 4 C -0.023518 0.003494 -0.005866 -0.031232 0.001074 0.001687 5 H -0.000156 0.000017 -0.000001 0.005698 -0.000199 -0.000050 6 H 0.005698 -0.000199 -0.000050 -0.000156 0.000017 -0.000001 7 C -0.014423 0.000554 0.000341 -0.004115 -0.010515 0.002064 8 H 0.000286 -0.000050 0.000003 0.000460 0.000523 -0.000059 9 C -0.004126 -0.010500 0.002065 -0.014419 0.000553 0.000341 10 H 0.000462 0.000522 -0.000059 0.000286 -0.000050 0.000003 11 H -0.051199 -0.000667 -0.000655 0.005215 -0.000156 -0.000112 12 H 0.005215 -0.000156 -0.000112 -0.051200 -0.000665 -0.000657 13 C 5.060580 0.352752 0.375820 0.333679 -0.027675 -0.034061 14 H 0.352752 0.605942 -0.042566 -0.027677 -0.012412 0.004404 15 H 0.375820 -0.042566 0.602093 -0.034060 0.004406 -0.012447 16 C 0.333679 -0.027677 -0.034060 5.060601 0.352741 0.375818 17 H -0.027675 -0.012412 0.004406 0.352741 0.605954 -0.042571 18 H -0.034061 0.004404 -0.012447 0.375818 -0.042571 0.602097 19 C -0.000449 -0.000291 -0.000014 -0.000449 -0.000292 -0.000014 20 H 0.000521 -0.001802 0.000088 0.000523 -0.001806 0.000088 21 H 0.000066 0.000259 -0.000002 0.000065 0.000259 -0.000002 22 O 0.000321 0.000123 -0.000028 -0.004502 0.013086 0.000029 23 O -0.004492 0.013072 0.000029 0.000320 0.000124 -0.000028 19 20 21 22 23 1 C -0.000126 -0.000062 0.000006 0.000580 0.000474 2 C 0.000260 0.000715 -0.000074 -0.010794 -0.000388 3 C 0.000260 0.000715 -0.000074 -0.000389 -0.010800 4 C -0.000126 -0.000062 0.000006 0.000474 0.000580 5 H 0.000000 0.000000 0.000000 -0.000014 0.000001 6 H 0.000000 0.000000 0.000000 0.000001 -0.000014 7 C -0.058174 0.004888 0.003983 0.230651 -0.039176 8 H 0.005649 -0.000394 0.000081 -0.036732 0.002500 9 C -0.058176 0.004888 0.003982 -0.039178 0.230647 10 H 0.005649 -0.000394 0.000081 0.002500 -0.036732 11 H -0.000038 0.000009 0.000000 -0.000011 0.000524 12 H -0.000038 0.000009 0.000000 0.000523 -0.000011 13 C -0.000449 0.000521 0.000066 0.000321 -0.004492 14 H -0.000291 -0.001802 0.000259 0.000123 0.013072 15 H -0.000014 0.000088 -0.000002 -0.000028 0.000029 16 C -0.000449 0.000523 0.000065 -0.004502 0.000320 17 H -0.000292 -0.001806 0.000259 0.013086 0.000124 18 H -0.000014 0.000088 -0.000002 0.000029 -0.000028 19 C 4.669072 0.360618 0.366229 0.255652 0.255656 20 H 0.360618 0.665552 -0.072751 -0.050948 -0.050949 21 H 0.366229 -0.072751 0.618286 -0.035468 -0.035469 22 O 0.255652 -0.050948 -0.035468 8.190559 -0.042486 23 O 0.255656 -0.050949 -0.035469 -0.042486 8.190573 Mulliken charges: 1 1 C -0.110655 2 C -0.149465 3 C -0.149478 4 C -0.110652 5 H 0.115828 6 H 0.115826 7 C 0.074773 8 H 0.168164 9 C 0.074772 10 H 0.168165 11 H 0.122809 12 H 0.122802 13 C -0.285516 14 H 0.146531 15 H 0.146382 16 C -0.285534 17 H 0.146546 18 H 0.146374 19 C 0.199142 20 H 0.140552 21 H 0.150538 22 O -0.473951 23 O -0.473953 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005173 2 C -0.026663 3 C -0.026670 4 C 0.005174 7 C 0.242937 9 C 0.242937 13 C 0.007397 16 C 0.007386 19 C 0.490232 22 O -0.473951 23 O -0.473953 Electronic spatial extent (au): = 1462.8660 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2910 Y= -0.0001 Z= -0.2503 Tot= 0.3838 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0620 YY= -66.2574 ZZ= -61.0980 XY= 0.0001 XZ= -2.5925 YZ= 0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5896 YY= -1.7849 ZZ= 3.3745 XY= 0.0001 XZ= -2.5925 YZ= 0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -35.3307 YYY= -0.0014 ZZZ= -4.5902 XYY= 4.5858 XXY= 0.0013 XXZ= 2.3238 XZZ= -4.2927 YZZ= 0.0003 YYZ= -4.6297 XYZ= -0.0010 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.3304 YYYY= -454.0203 ZZZZ= -400.8115 XXXY= -0.0010 XXXZ= -25.2476 YYYX= 0.0023 YYYZ= 0.0012 ZZZX= 1.4231 ZZZY= -0.0021 XXYY= -270.3033 XXZZ= -230.4581 YYZZ= -137.0173 XXYZ= 0.0021 YYXZ= -2.4754 ZZXY= 0.0008 N-N= 6.505347265056D+02 E-N=-2.466037954407D+03 KE= 4.958567305923D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176836 29.026218 2 O -19.176831 29.026285 3 O -10.292296 15.888379 4 O -10.238598 15.880970 5 O -10.238017 15.892084 6 O -10.186436 15.890007 7 O -10.186414 15.884507 8 O -10.180370 15.882765 9 O -10.180194 15.889177 10 O -10.169364 15.876087 11 O -10.168862 15.885789 12 O -1.107170 2.296507 13 O -1.013195 2.785728 14 O -0.829084 1.400527 15 O -0.765909 1.721682 16 O -0.733696 1.473755 17 O -0.728678 1.513929 18 O -0.643758 1.895236 19 O -0.614529 1.756532 20 O -0.603989 1.457207 21 O -0.584676 1.408521 22 O -0.532374 1.336076 23 O -0.511541 1.178822 24 O -0.494177 0.996032 25 O -0.470196 1.352491 26 O -0.446711 1.573918 27 O -0.443553 1.143046 28 O -0.441043 1.573744 29 O -0.405580 1.357447 30 O -0.397903 1.212973 31 O -0.389635 1.719106 32 O -0.384147 1.292317 33 O -0.373292 1.575195 34 O -0.355257 2.366488 35 O -0.348820 1.413680 36 O -0.328580 1.796959 37 O -0.319425 1.470150 38 O -0.317080 1.391308 39 O -0.286259 1.368460 40 O -0.198006 1.279522 41 O -0.185597 1.798739 42 V -0.006986 1.479531 43 V 0.010188 1.673712 44 V 0.083786 0.940083 45 V 0.112325 0.984517 46 V 0.119133 1.770405 47 V 0.122466 1.842628 48 V 0.123157 0.999988 49 V 0.135170 1.073434 50 V 0.144243 1.535428 51 V 0.145258 1.041202 52 V 0.163942 1.653366 53 V 0.171442 1.388392 54 V 0.177647 1.367802 55 V 0.192701 1.270978 56 V 0.197771 2.353381 57 V 0.203001 1.219664 58 V 0.228888 1.314352 59 V 0.236117 1.143582 60 V 0.242721 1.412681 61 V 0.249115 1.439826 62 V 0.304389 1.683472 63 V 0.313625 1.479594 64 V 0.326617 1.752319 65 V 0.370133 2.525625 66 V 0.432158 1.929584 67 V 0.473980 1.814292 68 V 0.477971 1.842659 69 V 0.491401 1.616044 70 V 0.508307 2.036392 71 V 0.523167 2.095517 72 V 0.546532 2.522548 73 V 0.547871 1.755755 74 V 0.548668 2.108091 75 V 0.568907 2.371582 76 V 0.579344 2.171923 77 V 0.607435 2.323819 78 V 0.613354 1.950983 79 V 0.618225 1.942441 80 V 0.636305 2.358908 81 V 0.663090 2.521668 82 V 0.678634 2.532045 83 V 0.712830 2.399502 84 V 0.722927 2.418487 85 V 0.740942 2.512549 86 V 0.751900 2.579565 87 V 0.775363 2.174649 88 V 0.795746 2.393703 89 V 0.798773 2.614824 90 V 0.810710 2.532991 91 V 0.828473 2.500812 92 V 0.842110 2.285807 93 V 0.854432 2.766063 94 V 0.864505 2.706409 95 V 0.880606 2.597070 96 V 0.884448 2.489273 97 V 0.885197 2.710963 98 V 0.887089 2.868294 99 V 0.898056 2.577240 100 V 0.913855 2.700552 101 V 0.937166 2.656036 102 V 0.940303 2.589412 103 V 0.951236 2.714940 104 V 1.007937 2.256276 105 V 1.014390 2.336367 106 V 1.022948 2.836206 107 V 1.027251 2.464869 108 V 1.092088 3.076118 109 V 1.099205 2.654195 110 V 1.114140 2.823571 111 V 1.149207 2.616014 112 V 1.151874 2.999895 113 V 1.189464 2.470872 114 V 1.204054 2.548154 115 V 1.251267 2.394755 116 V 1.264388 2.522645 117 V 1.367264 2.620157 118 V 1.370461 2.851780 119 V 1.398334 2.557562 120 V 1.427039 2.655108 121 V 1.432163 2.569742 122 V 1.438602 2.643863 123 V 1.475739 2.604534 124 V 1.492041 2.727377 125 V 1.526425 2.731801 126 V 1.585296 2.729111 127 V 1.639988 2.848132 128 V 1.661094 2.867850 129 V 1.720442 2.847300 130 V 1.723417 2.956489 131 V 1.758450 2.890035 132 V 1.770892 3.084050 133 V 1.794189 3.089685 134 V 1.860007 3.080342 135 V 1.877782 3.223056 136 V 1.885341 3.369060 137 V 1.908422 3.243951 138 V 1.935620 3.247706 139 V 1.958247 3.419444 140 V 1.976522 3.549611 141 V 1.978379 3.699619 142 V 1.981013 3.551429 143 V 2.000535 3.502411 144 V 2.019366 3.666491 145 V 2.041608 3.521289 146 V 2.088899 3.490911 147 V 2.120238 3.689761 148 V 2.140827 3.517959 149 V 2.160188 3.640535 150 V 2.230129 3.505998 151 V 2.254877 3.549651 152 V 2.262028 3.557637 153 V 2.279914 3.600191 154 V 2.291931 3.680230 155 V 2.309614 3.817488 156 V 2.318550 3.601921 157 V 2.371170 3.779161 158 V 2.401507 3.844963 159 V 2.434357 3.875079 160 V 2.448086 3.771394 161 V 2.451442 3.854193 162 V 2.484078 3.927507 163 V 2.522245 3.909224 164 V 2.545380 4.007373 165 V 2.598899 4.362533 166 V 2.627404 4.427862 167 V 2.645181 4.262201 168 V 2.675687 4.223226 169 V 2.692959 4.304451 170 V 2.694419 4.369061 171 V 2.736159 4.291615 172 V 2.765914 4.303022 173 V 2.803898 4.577675 174 V 2.866863 4.485886 175 V 2.879951 4.651924 176 V 2.944564 4.768116 177 V 3.105760 4.916549 178 V 3.131189 4.838727 179 V 4.006221 10.862460 180 V 4.105776 10.794555 181 V 4.127667 10.147715 182 V 4.252022 10.394600 183 V 4.268090 10.250242 184 V 4.362069 10.479367 185 V 4.370179 10.258845 186 V 4.448584 10.340600 187 V 4.489350 10.367748 188 V 4.649656 10.705345 189 V 4.874520 11.552622 Total kinetic energy from orbitals= 4.958567305923D+02 1|1| IMPERIAL COLLEGE-CHWS-271|FTS|RB3LYP|6-31G(d)|C9H12O2|PS4615|06-F eb-2018|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connecti vity gfprint integral=grid=ultrafine pop=full||Title Card Required||0, 1|C,2.1183006149,0.7046178808,-0.6566623581|C,1.1758872284,1.364705056 8,0.1171729984|C,1.1762579268,-1.3643508311,0.1156063936|C,2.118485892 2,-0.7031364038,-0.6574817454|H,2.6838403535,1.2456459688,-1.412868309 7|H,2.6841412899,-1.2431337247,-1.4143385175|C,-0.7399961393,0.6949933 723,-0.9979219777|H,-0.4602014034,1.3455154262,-1.8097402821|C,-0.7396 940175,-0.6942274658,-0.9986805693|H,-0.4596497851,-1.3437088819,-1.81 12440827|H,1.0741333448,-2.4444822341,0.020950059|H,1.0734803988,2.444 9149094,0.0237152365|C,0.729493884,-0.7797217282,1.4400708748|H,-0.253 2973443,-1.184570191,1.7054854615|H,1.419113356,-1.1427641134,2.214783 0921|C,0.7290744855,0.7784550914,1.4409012984|H,-0.2540227207,1.182509 9477,1.706380318|H,1.4182113537,1.1410534075,2.2162486031|C,-2.4314629 975,-0.0007340622,0.3349308155|H,-2.2638271159,-0.0012917019,1.4207359 784|H,-3.5082347766,-0.0008559831,0.1200852965|O,-1.8234381666,1.14764 62837,-0.2486398482|O,-1.8229276618,-1.1481950234,-0.2498907349||Versi on=EM64W-G09RevD.01|State=1-A|HF=-500.488669|RMSD=5.163e-009|RMSF=2.20 2e-006|Dipole=-0.1110865,0.0000178,-0.1022997|Quadrupole=-1.0472431,-1 .3270325,2.3742756,0.0014398,-2.047864,-0.0024267|PG=C01 [X(C9H12O2)]| |@ UPON JULIA'S CLOTHES WHENAS IN SILKS MY JULIA GOES, THEN, THEN, METHINKS, HOW SWEETLY FLOWS THAT LIQUEFACTION OF HER CLOTHES. NEXT, WHEN I CAST MINE EYES, AND SEE THAT BRAVE VIBRATION, EACH WAY FREE, O, HOW THAT GLITTERING TAKETH ME! -- ROBERT HERRICK, 1648 Job cpu time: 0 days 0 hours 21 minutes 36.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 06 15:14:30 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=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; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 2 - exo - real\start from product\TS_berny_dft.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.1183006149,0.7046178808,-0.6566623581 C,0,1.1758872284,1.3647050568,0.1171729984 C,0,1.1762579268,-1.3643508311,0.1156063936 C,0,2.1184858922,-0.7031364038,-0.6574817454 H,0,2.6838403535,1.2456459688,-1.4128683097 H,0,2.6841412899,-1.2431337247,-1.4143385175 C,0,-0.7399961393,0.6949933723,-0.9979219777 H,0,-0.4602014034,1.3455154262,-1.8097402821 C,0,-0.7396940175,-0.6942274658,-0.9986805693 H,0,-0.4596497851,-1.3437088819,-1.8112440827 H,0,1.0741333448,-2.4444822341,0.020950059 H,0,1.0734803988,2.4449149094,0.0237152365 C,0,0.729493884,-0.7797217282,1.4400708748 H,0,-0.2532973443,-1.184570191,1.7054854615 H,0,1.419113356,-1.1427641134,2.2147830921 C,0,0.7290744855,0.7784550914,1.4409012984 H,0,-0.2540227207,1.1825099477,1.706380318 H,0,1.4182113537,1.1410534075,2.2162486031 C,0,-2.4314629975,-0.0007340622,0.3349308155 H,0,-2.2638271159,-0.0012917019,1.4207359784 H,0,-3.5082347766,-0.0008559831,0.1200852965 O,0,-1.8234381666,1.1476462837,-0.2486398482 O,0,-1.8229276618,-1.1481950234,-0.2498907349 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3866 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4078 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0883 calculate D2E/DX2 analytically ! ! R4 R(2,7) 2.3157 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.0891 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.5151 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3866 calculate D2E/DX2 analytically ! ! R8 R(3,9) 2.3155 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.0891 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.5151 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0883 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.0773 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.3892 calculate D2E/DX2 analytically ! ! R14 R(7,22) 1.3929 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.0773 calculate D2E/DX2 analytically ! ! R16 R(9,23) 1.3929 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.0955 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.0989 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.5582 calculate D2E/DX2 analytically ! ! R20 R(14,20) 2.3502 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.0955 calculate D2E/DX2 analytically ! ! R22 R(16,18) 1.0989 calculate D2E/DX2 analytically ! ! R23 R(17,20) 2.35 calculate D2E/DX2 analytically ! ! R24 R(19,20) 1.0987 calculate D2E/DX2 analytically ! ! R25 R(19,21) 1.098 calculate D2E/DX2 analytically ! ! R26 R(19,22) 1.4244 calculate D2E/DX2 analytically ! ! R27 R(19,23) 1.4244 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.4544 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.2856 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 119.7792 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 98.9689 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 119.2217 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 120.2528 calculate D2E/DX2 analytically ! ! A7 A(7,2,12) 99.6559 calculate D2E/DX2 analytically ! ! A8 A(7,2,16) 93.7165 calculate D2E/DX2 analytically ! ! A9 A(12,2,16) 115.5329 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 98.9723 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 119.2229 calculate D2E/DX2 analytically ! ! A12 A(4,3,13) 120.2485 calculate D2E/DX2 analytically ! ! A13 A(9,3,11) 99.6491 calculate D2E/DX2 analytically ! ! A14 A(9,3,13) 93.7276 calculate D2E/DX2 analytically ! ! A15 A(11,3,13) 115.5325 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 118.4535 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 119.7791 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 120.2863 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 88.4734 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 106.8152 calculate D2E/DX2 analytically ! ! A21 A(2,7,22) 106.8889 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 127.1133 calculate D2E/DX2 analytically ! ! A23 A(8,7,22) 114.2779 calculate D2E/DX2 analytically ! ! A24 A(9,7,22) 108.9919 calculate D2E/DX2 analytically ! ! A25 A(3,9,7) 106.8175 calculate D2E/DX2 analytically ! ! A26 A(3,9,10) 88.4757 calculate D2E/DX2 analytically ! ! A27 A(3,9,23) 106.8861 calculate D2E/DX2 analytically ! ! A28 A(7,9,10) 127.1112 calculate D2E/DX2 analytically ! ! A29 A(7,9,23) 108.993 calculate D2E/DX2 analytically ! ! A30 A(10,9,23) 114.2774 calculate D2E/DX2 analytically ! ! A31 A(3,13,14) 109.4941 calculate D2E/DX2 analytically ! ! A32 A(3,13,15) 107.6833 calculate D2E/DX2 analytically ! ! A33 A(3,13,16) 112.7312 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 105.6695 calculate D2E/DX2 analytically ! ! A35 A(14,13,16) 111.6644 calculate D2E/DX2 analytically ! ! A36 A(15,13,16) 109.2788 calculate D2E/DX2 analytically ! ! A37 A(13,14,20) 123.5053 calculate D2E/DX2 analytically ! ! A38 A(2,16,13) 112.7299 calculate D2E/DX2 analytically ! ! A39 A(2,16,17) 109.4899 calculate D2E/DX2 analytically ! ! A40 A(2,16,18) 107.6878 calculate D2E/DX2 analytically ! ! A41 A(13,16,17) 111.6655 calculate D2E/DX2 analytically ! ! A42 A(13,16,18) 109.2795 calculate D2E/DX2 analytically ! ! A43 A(17,16,18) 105.6689 calculate D2E/DX2 analytically ! ! A44 A(16,17,20) 123.5194 calculate D2E/DX2 analytically ! ! A45 A(20,19,21) 110.0604 calculate D2E/DX2 analytically ! ! A46 A(20,19,22) 109.8871 calculate D2E/DX2 analytically ! ! A47 A(20,19,23) 109.8869 calculate D2E/DX2 analytically ! ! A48 A(21,19,22) 109.7872 calculate D2E/DX2 analytically ! ! A49 A(21,19,23) 109.7874 calculate D2E/DX2 analytically ! ! A50 A(22,19,23) 107.3904 calculate D2E/DX2 analytically ! ! A51 A(14,20,17) 60.4792 calculate D2E/DX2 analytically ! ! A52 A(14,20,19) 104.5086 calculate D2E/DX2 analytically ! ! A53 A(17,20,19) 104.4994 calculate D2E/DX2 analytically ! ! A54 A(7,22,19) 106.8825 calculate D2E/DX2 analytically ! ! A55 A(9,23,19) 106.8821 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -65.245 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -171.6756 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 34.4277 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 100.845 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) -5.5856 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) -159.4823 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) -0.0011 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 166.1602 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -166.1634 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) -0.0021 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) -71.9795 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) 56.5205 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,22) 173.0749 calculate D2E/DX2 analytically ! ! D14 D(12,2,7,8) 49.9036 calculate D2E/DX2 analytically ! ! D15 D(12,2,7,9) 178.4036 calculate D2E/DX2 analytically ! ! D16 D(12,2,7,22) -65.042 calculate D2E/DX2 analytically ! ! D17 D(16,2,7,8) 166.5957 calculate D2E/DX2 analytically ! ! D18 D(16,2,7,9) -64.9043 calculate D2E/DX2 analytically ! ! D19 D(16,2,7,22) 51.6502 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,13) -32.6012 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,17) -157.5517 calculate D2E/DX2 analytically ! ! D22 D(1,2,16,18) 88.0186 calculate D2E/DX2 analytically ! ! D23 D(7,2,16,13) 70.034 calculate D2E/DX2 analytically ! ! D24 D(7,2,16,17) -54.9166 calculate D2E/DX2 analytically ! ! D25 D(7,2,16,18) -169.3463 calculate D2E/DX2 analytically ! ! D26 D(12,2,16,13) 172.5847 calculate D2E/DX2 analytically ! ! D27 D(12,2,16,17) 47.6342 calculate D2E/DX2 analytically ! ! D28 D(12,2,16,18) -66.7955 calculate D2E/DX2 analytically ! ! D29 D(9,3,4,1) 65.2531 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,6) -100.8358 calculate D2E/DX2 analytically ! ! D31 D(11,3,4,1) 171.6782 calculate D2E/DX2 analytically ! ! D32 D(11,3,4,6) 5.5892 calculate D2E/DX2 analytically ! ! D33 D(13,3,4,1) -34.4337 calculate D2E/DX2 analytically ! ! D34 D(13,3,4,6) 159.4773 calculate D2E/DX2 analytically ! ! D35 D(4,3,9,7) -56.5245 calculate D2E/DX2 analytically ! ! D36 D(4,3,9,10) 71.9746 calculate D2E/DX2 analytically ! ! D37 D(4,3,9,23) -173.08 calculate D2E/DX2 analytically ! ! D38 D(11,3,9,7) -178.4079 calculate D2E/DX2 analytically ! ! D39 D(11,3,9,10) -49.9088 calculate D2E/DX2 analytically ! ! D40 D(11,3,9,23) 65.0366 calculate D2E/DX2 analytically ! ! D41 D(13,3,9,7) 64.899 calculate D2E/DX2 analytically ! ! D42 D(13,3,9,10) -166.602 calculate D2E/DX2 analytically ! ! D43 D(13,3,9,23) -51.6565 calculate D2E/DX2 analytically ! ! D44 D(4,3,13,14) 157.5788 calculate D2E/DX2 analytically ! ! D45 D(4,3,13,15) -87.991 calculate D2E/DX2 analytically ! ! D46 D(4,3,13,16) 32.6257 calculate D2E/DX2 analytically ! ! D47 D(9,3,13,14) 54.9337 calculate D2E/DX2 analytically ! ! D48 D(9,3,13,15) 169.3639 calculate D2E/DX2 analytically ! ! D49 D(9,3,13,16) -70.0194 calculate D2E/DX2 analytically ! ! D50 D(11,3,13,14) -47.615 calculate D2E/DX2 analytically ! ! D51 D(11,3,13,15) 66.8152 calculate D2E/DX2 analytically ! ! D52 D(11,3,13,16) -172.5681 calculate D2E/DX2 analytically ! ! D53 D(2,7,9,3) 0.0012 calculate D2E/DX2 analytically ! ! D54 D(2,7,9,10) -101.1755 calculate D2E/DX2 analytically ! ! D55 D(2,7,9,23) 115.1488 calculate D2E/DX2 analytically ! ! D56 D(8,7,9,3) 101.1739 calculate D2E/DX2 analytically ! ! D57 D(8,7,9,10) -0.0029 calculate D2E/DX2 analytically ! ! D58 D(8,7,9,23) -143.6786 calculate D2E/DX2 analytically ! ! D59 D(22,7,9,3) -115.148 calculate D2E/DX2 analytically ! ! D60 D(22,7,9,10) 143.6753 calculate D2E/DX2 analytically ! ! D61 D(22,7,9,23) -0.0004 calculate D2E/DX2 analytically ! ! D62 D(2,7,22,19) -109.4347 calculate D2E/DX2 analytically ! ! D63 D(8,7,22,19) 154.4574 calculate D2E/DX2 analytically ! ! D64 D(9,7,22,19) 5.6668 calculate D2E/DX2 analytically ! ! D65 D(3,9,23,19) 109.437 calculate D2E/DX2 analytically ! ! D66 D(7,9,23,19) -5.6662 calculate D2E/DX2 analytically ! ! D67 D(10,9,23,19) -154.454 calculate D2E/DX2 analytically ! ! D68 D(3,13,14,20) -101.4769 calculate D2E/DX2 analytically ! ! D69 D(15,13,14,20) 142.8035 calculate D2E/DX2 analytically ! ! D70 D(16,13,14,20) 24.0919 calculate D2E/DX2 analytically ! ! D71 D(3,13,16,2) -0.0156 calculate D2E/DX2 analytically ! ! D72 D(3,13,16,17) 123.7399 calculate D2E/DX2 analytically ! ! D73 D(3,13,16,18) -119.7198 calculate D2E/DX2 analytically ! ! D74 D(14,13,16,2) -123.7767 calculate D2E/DX2 analytically ! ! D75 D(14,13,16,17) -0.0212 calculate D2E/DX2 analytically ! ! D76 D(14,13,16,18) 116.5192 calculate D2E/DX2 analytically ! ! D77 D(15,13,16,2) 119.6832 calculate D2E/DX2 analytically ! ! D78 D(15,13,16,17) -116.5613 calculate D2E/DX2 analytically ! ! D79 D(15,13,16,18) -0.021 calculate D2E/DX2 analytically ! ! D80 D(13,14,20,17) -26.0384 calculate D2E/DX2 analytically ! ! D81 D(13,14,20,19) 72.6271 calculate D2E/DX2 analytically ! ! D82 D(2,16,17,20) 101.5004 calculate D2E/DX2 analytically ! ! D83 D(13,16,17,20) -24.0646 calculate D2E/DX2 analytically ! ! D84 D(18,16,17,20) -142.7771 calculate D2E/DX2 analytically ! ! D85 D(16,17,20,14) 26.0269 calculate D2E/DX2 analytically ! ! D86 D(16,17,20,19) -72.6542 calculate D2E/DX2 analytically ! ! D87 D(21,19,20,14) 148.6549 calculate D2E/DX2 analytically ! ! D88 D(21,19,20,17) -148.6544 calculate D2E/DX2 analytically ! ! D89 D(22,19,20,14) -90.3248 calculate D2E/DX2 analytically ! ! D90 D(22,19,20,17) -27.6341 calculate D2E/DX2 analytically ! ! D91 D(23,19,20,14) 27.6345 calculate D2E/DX2 analytically ! ! D92 D(23,19,20,17) 90.3252 calculate D2E/DX2 analytically ! ! D93 D(20,19,22,7) 110.423 calculate D2E/DX2 analytically ! ! D94 D(21,19,22,7) -128.3926 calculate D2E/DX2 analytically ! ! D95 D(23,19,22,7) -9.0728 calculate D2E/DX2 analytically ! ! D96 D(20,19,23,9) -110.4234 calculate D2E/DX2 analytically ! ! D97 D(21,19,23,9) 128.3922 calculate D2E/DX2 analytically ! ! D98 D(22,19,23,9) 9.0725 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.118301 0.704618 -0.656662 2 6 0 1.175887 1.364705 0.117173 3 6 0 1.176258 -1.364351 0.115606 4 6 0 2.118486 -0.703136 -0.657482 5 1 0 2.683840 1.245646 -1.412868 6 1 0 2.684141 -1.243134 -1.414339 7 6 0 -0.739996 0.694993 -0.997922 8 1 0 -0.460201 1.345515 -1.809740 9 6 0 -0.739694 -0.694227 -0.998681 10 1 0 -0.459650 -1.343709 -1.811244 11 1 0 1.074133 -2.444482 0.020950 12 1 0 1.073480 2.444915 0.023715 13 6 0 0.729494 -0.779722 1.440071 14 1 0 -0.253297 -1.184570 1.705485 15 1 0 1.419113 -1.142764 2.214783 16 6 0 0.729074 0.778455 1.440901 17 1 0 -0.254023 1.182510 1.706380 18 1 0 1.418211 1.141053 2.216249 19 6 0 -2.431463 -0.000734 0.334931 20 1 0 -2.263827 -0.001292 1.420736 21 1 0 -3.508235 -0.000856 0.120085 22 8 0 -1.823438 1.147646 -0.248640 23 8 0 -1.822928 -1.148195 -0.249891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386607 0.000000 3 C 2.400932 2.729056 0.000000 4 C 1.407755 2.400948 1.386601 0.000000 5 H 1.088299 2.151540 3.379515 2.165176 0.000000 6 H 2.165176 3.379524 2.151543 1.088299 2.488780 7 C 2.878613 2.315720 3.025372 3.200248 3.492571 8 H 2.896379 2.527874 3.705177 3.489169 3.170565 9 C 3.200293 3.025522 2.315507 2.878487 3.956671 10 H 3.489202 3.705304 2.527721 2.896253 4.092065 11 H 3.386189 3.811761 1.089070 2.140847 4.273645 12 H 2.140840 1.089071 3.811760 3.386192 2.468862 13 C 2.920332 2.558885 1.515122 2.516921 4.007599 14 H 3.843599 3.326276 2.145615 3.382418 4.925125 15 H 3.485238 3.278190 2.124764 2.988695 4.523703 16 C 2.516977 1.515120 2.558905 2.920409 3.490470 17 H 3.382347 2.145558 3.326073 3.843475 4.285410 18 H 2.989016 2.124820 3.278458 3.485649 3.844899 19 C 4.709684 3.863265 3.863056 4.709595 5.547485 20 H 4.900708 3.923883 3.923707 4.900637 5.836401 21 H 5.723542 4.879115 4.878894 5.723442 6.499654 22 O 3.987488 3.029338 3.929501 4.373936 4.656242 23 O 4.373975 3.929668 3.029097 3.987349 5.233923 6 7 8 9 10 6 H 0.000000 7 C 3.956571 0.000000 8 H 4.091985 1.077271 0.000000 9 C 3.492380 1.389221 2.212800 0.000000 10 H 3.170343 2.212780 2.689225 1.077270 0.000000 11 H 2.468890 3.766361 4.479921 2.719009 2.630804 12 H 4.273632 2.719313 2.631049 3.766578 4.480093 13 C 3.490423 3.205931 4.061192 2.848391 3.507591 14 H 4.285473 3.328370 4.336007 2.790973 3.526371 15 H 3.844593 4.284925 5.091183 3.897176 4.447362 16 C 4.007680 2.848332 3.507507 3.205875 4.061169 17 H 4.924981 2.790536 3.525930 3.327968 4.335637 18 H 4.524167 3.897143 4.447339 4.284925 5.091277 19 C 5.547333 2.263094 3.209030 2.263081 3.209002 20 H 5.836284 2.942241 3.937376 2.942230 3.937364 21 H 6.499479 3.065500 3.850643 3.065488 3.850605 22 O 5.233828 1.392898 2.081971 2.264853 3.241682 23 O 4.656031 2.264870 3.241719 1.392899 2.081965 11 12 13 14 15 11 H 0.000000 12 H 4.889398 0.000000 13 C 2.214522 3.538739 0.000000 14 H 2.487390 4.214481 1.095548 0.000000 15 H 2.574176 4.218019 1.098888 1.748739 0.000000 16 C 3.538736 2.214525 1.558177 2.211001 2.183147 17 H 4.214231 2.487427 2.211013 2.367080 2.909426 18 H 4.218269 2.574121 2.183154 2.909183 2.283818 19 C 4.284821 4.285170 3.437994 2.832718 4.434525 20 H 4.366985 4.367289 3.092943 2.350204 3.936689 21 H 5.194154 5.194535 4.506366 3.809106 5.474529 22 O 4.622985 3.185784 3.617175 3.423913 4.672106 23 O 3.185385 4.623254 3.083277 2.507700 4.072527 16 17 18 19 20 16 C 0.000000 17 H 1.095545 0.000000 18 H 1.098886 1.748728 0.000000 19 C 3.437921 2.832346 4.434301 0.000000 20 H 3.092874 2.349956 3.936394 1.098670 0.000000 21 H 4.506292 3.808751 5.474279 1.097996 1.800067 22 O 3.083208 2.507266 4.072347 1.424439 2.073841 23 O 3.617108 3.423543 4.671989 1.424429 2.073831 21 22 23 21 H 0.000000 22 O 2.072090 0.000000 23 O 2.072083 2.295842 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 2.109707 0.703725 -0.726716 2 6 0 1.194148 1.364537 0.078118 3 6 0 1.193906 -1.364520 0.078361 4 6 0 2.109576 -0.704030 -0.726602 5 1 0 2.649450 1.244125 -1.501983 6 1 0 2.649191 -1.244655 -1.501801 7 6 0 -0.758501 0.694525 -0.971075 8 1 0 -0.506198 1.344447 -1.792329 9 6 0 -0.758509 -0.694696 -0.970916 10 1 0 -0.506248 -1.344778 -1.792055 11 1 0 1.088416 -2.444690 -0.012065 12 1 0 1.088859 2.444708 -0.012543 13 6 0 0.792326 -0.778915 1.416792 14 1 0 -0.181007 -1.183365 1.715573 15 1 0 1.507685 -1.141602 2.167972 16 6 0 0.792254 0.779262 1.416596 17 1 0 -0.181216 1.183716 1.714912 18 1 0 1.507301 1.142216 2.167943 19 6 0 -2.404050 0.000062 0.418703 20 1 0 -2.199776 0.000183 1.498215 21 1 0 -3.487474 0.000043 0.240408 22 8 0 -1.815881 1.147918 -0.185870 23 8 0 -1.815883 -1.147923 -0.185606 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100591 1.0127518 0.9486922 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 3.986767959533 1.329846654224 -1.373294594470 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 3.986767959533 1.329846654224 -1.373294594470 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 3.986767959533 1.329846654224 -1.373294594470 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 3.986767959533 1.329846654224 -1.373294594470 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 2.256612213773 2.578600576778 0.147621894286 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 2.256612213773 2.578600576778 0.147621894286 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 2.256612213773 2.578600576778 0.147621894286 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 2.256612213773 2.578600576778 0.147621894286 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 2.256155500960 -2.578568509281 0.148081577711 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 2.256155500960 -2.578568509281 0.148081577711 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 2.256155500960 -2.578568509281 0.148081577711 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 2.256155500960 -2.578568509281 0.148081577711 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 3.986520423389 -1.330423859328 -1.373078378677 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 3.986520423389 -1.330423859328 -1.373078378677 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 3.986520423389 -1.330423859328 -1.373078378677 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 3.986520423389 -1.330423859328 -1.373078378677 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 5.006735557377 2.351054994992 -2.838336409230 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 5.006735557377 2.351054994992 -2.838336409230 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 5.006246285484 -2.352057847800 -2.837993265330 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 5.006246285484 -2.352057847800 -2.837993265330 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 21 S 6 bf 65 - 65 -1.433358993595 1.312461309881 -1.835066196801 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 22 SP 3 bf 66 - 69 -1.433358993595 1.312461309881 -1.835066196801 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 23 SP 1 bf 70 - 73 -1.433358993595 1.312461309881 -1.835066196801 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 24 D 1 bf 74 - 79 -1.433358993595 1.312461309881 -1.835066196801 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 -0.956575061779 2.540636602444 -3.387010045639 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 26 S 1 bf 81 - 81 -0.956575061779 2.540636602444 -3.387010045639 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 27 S 6 bf 82 - 82 -1.433374789201 -1.312786048466 -1.834766005679 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 C9 Shell 28 SP 3 bf 83 - 86 -1.433374789201 -1.312786048466 -1.834766005679 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 C9 Shell 29 SP 1 bf 87 - 90 -1.433374789201 -1.312786048466 -1.834766005679 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 30 D 1 bf 91 - 96 -1.433374789201 -1.312786048466 -1.834766005679 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -0.956670643513 -2.541261723901 -3.386493553436 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 -0.956670643513 -2.541261723901 -3.386493553436 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 2.056808752005 -4.619794754865 -0.022799234286 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 2.056808752005 -4.619794754865 -0.022799234286 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 2.057645497534 4.619828279209 -0.023702020924 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 2.057645497534 4.619828279209 -0.023702020924 0.1612777588D+00 0.1000000000D+01 Atom C13 Shell 37 S 6 bf 103 - 103 1.497278370551 -1.471935702287 2.677348191624 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C13 Shell 38 SP 3 bf 104 - 107 1.497278370551 -1.471935702287 2.677348191624 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C13 Shell 39 SP 1 bf 108 - 111 1.497278370551 -1.471935702287 2.677348191624 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 40 D 1 bf 112 - 117 1.497278370551 -1.471935702287 2.677348191624 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 41 S 3 bf 118 - 118 -0.342053154726 -2.236234888507 3.241963453736 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 42 S 1 bf 119 - 119 -0.342053154726 -2.236234888507 3.241963453736 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 43 S 3 bf 120 - 120 2.849112171358 -2.157316075896 4.096873496100 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 44 S 1 bf 121 - 121 2.849112171358 -2.157316075896 4.096873496100 0.1612777588D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 1.497142683281 1.472592251746 2.676978060100 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 1.497142683281 1.472592251746 2.676978060100 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 1.497142683281 1.472592251746 2.676978060100 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 1.497142683281 1.472592251746 2.676978060100 0.8000000000D+00 0.1000000000D+01 Atom H17 Shell 49 S 3 bf 137 - 137 -0.342449403523 2.236898645881 3.240714309728 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 50 S 1 bf 138 - 138 -0.342449403523 2.236898645881 3.240714309728 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 2.848386583076 2.158474739812 4.096818425958 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 52 S 1 bf 140 - 140 2.848386583076 2.158474739812 4.096818425958 0.1612777588D+00 0.1000000000D+01 Atom C19 Shell 53 S 6 bf 141 - 141 -4.542996534225 0.000116741050 0.791233133962 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 C19 Shell 54 SP 3 bf 142 - 145 -4.542996534225 0.000116741050 0.791233133962 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 C19 Shell 55 SP 1 bf 146 - 149 -4.542996534225 0.000116741050 0.791233133962 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C19 Shell 56 D 1 bf 150 - 155 -4.542996534225 0.000116741050 0.791233133962 0.8000000000D+00 0.1000000000D+01 Atom H20 Shell 57 S 3 bf 156 - 156 -4.156975127871 0.000345443423 2.831216065568 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 -4.156975127871 0.000345443423 2.831216065568 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 59 S 3 bf 158 - 158 -6.590370896616 0.000080957985 0.454305844718 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 -6.590370896616 0.000080957985 0.454305844718 0.1612777588D+00 0.1000000000D+01 Atom O22 Shell 61 S 6 bf 160 - 160 -3.431517725022 2.169251340031 -0.351244254232 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 -3.431517725022 2.169251340031 -0.351244254232 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 -3.431517725022 2.169251340031 -0.351244254232 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O22 Shell 64 D 1 bf 169 - 174 -3.431517725022 2.169251340031 -0.351244254232 0.8000000000D+00 0.1000000000D+01 Atom O23 Shell 65 S 6 bf 175 - 175 -3.431522470679 -2.169260697364 -0.350743640680 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 -3.431522470679 -2.169260697364 -0.350743640680 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 -3.431522470679 -2.169260697364 -0.350743640680 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O23 Shell 68 D 1 bf 184 - 189 -3.431522470679 -2.169260697364 -0.350743640680 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 650.5347265056 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= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 2 - exo - real\start from product\TS_berny_dft.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=164757868. 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) = -500.488668994 A.U. after 1 cycles NFock= 1 Conv=0.36D-08 -V/T= 2.0093 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= 1.78D+02 8.74D+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= 2.96D+01 1.04D+00. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.55D-01 9.84D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 6.80D-04 4.83D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.05D-06 1.29D-04. 53 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.07D-10 3.72D-06. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.95D-13 9.85D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.71D-16 3.17D-09. InvSVY: IOpt=1 It= 1 EMax= 9.77D-15 Solved reduced A of dimension 404 with 72 vectors. Isotropic polarizability for W= 0.000000 101.28 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 -- -19.17684 -19.17683 -10.29230 -10.23860 -10.23802 Alpha occ. eigenvalues -- -10.18644 -10.18641 -10.18037 -10.18019 -10.16936 Alpha occ. eigenvalues -- -10.16886 -1.10717 -1.01319 -0.82908 -0.76591 Alpha occ. eigenvalues -- -0.73370 -0.72868 -0.64376 -0.61453 -0.60399 Alpha occ. eigenvalues -- -0.58468 -0.53237 -0.51154 -0.49418 -0.47020 Alpha occ. eigenvalues -- -0.44671 -0.44355 -0.44104 -0.40558 -0.39790 Alpha occ. eigenvalues -- -0.38964 -0.38415 -0.37329 -0.35526 -0.34882 Alpha occ. eigenvalues -- -0.32858 -0.31942 -0.31708 -0.28626 -0.19801 Alpha occ. eigenvalues -- -0.18560 Alpha virt. eigenvalues -- -0.00699 0.01019 0.08379 0.11233 0.11913 Alpha virt. eigenvalues -- 0.12247 0.12316 0.13517 0.14424 0.14526 Alpha virt. eigenvalues -- 0.16394 0.17144 0.17765 0.19270 0.19777 Alpha virt. eigenvalues -- 0.20300 0.22889 0.23612 0.24272 0.24911 Alpha virt. eigenvalues -- 0.30439 0.31362 0.32662 0.37013 0.43216 Alpha virt. eigenvalues -- 0.47398 0.47797 0.49140 0.50831 0.52317 Alpha virt. eigenvalues -- 0.54653 0.54787 0.54867 0.56891 0.57934 Alpha virt. eigenvalues -- 0.60743 0.61335 0.61823 0.63631 0.66309 Alpha virt. eigenvalues -- 0.67863 0.71283 0.72293 0.74094 0.75190 Alpha virt. eigenvalues -- 0.77536 0.79575 0.79877 0.81071 0.82847 Alpha virt. eigenvalues -- 0.84211 0.85443 0.86451 0.88061 0.88445 Alpha virt. eigenvalues -- 0.88520 0.88709 0.89806 0.91386 0.93717 Alpha virt. eigenvalues -- 0.94030 0.95124 1.00794 1.01439 1.02295 Alpha virt. eigenvalues -- 1.02725 1.09209 1.09921 1.11414 1.14921 Alpha virt. eigenvalues -- 1.15187 1.18946 1.20405 1.25127 1.26439 Alpha virt. eigenvalues -- 1.36726 1.37046 1.39833 1.42704 1.43216 Alpha virt. eigenvalues -- 1.43860 1.47574 1.49204 1.52643 1.58530 Alpha virt. eigenvalues -- 1.63999 1.66109 1.72044 1.72342 1.75845 Alpha virt. eigenvalues -- 1.77089 1.79419 1.86001 1.87778 1.88534 Alpha virt. eigenvalues -- 1.90842 1.93562 1.95825 1.97652 1.97838 Alpha virt. eigenvalues -- 1.98101 2.00053 2.01937 2.04161 2.08890 Alpha virt. eigenvalues -- 2.12024 2.14083 2.16019 2.23013 2.25488 Alpha virt. eigenvalues -- 2.26203 2.27991 2.29193 2.30961 2.31855 Alpha virt. eigenvalues -- 2.37117 2.40151 2.43436 2.44809 2.45144 Alpha virt. eigenvalues -- 2.48408 2.52225 2.54538 2.59890 2.62740 Alpha virt. eigenvalues -- 2.64518 2.67569 2.69296 2.69442 2.73616 Alpha virt. eigenvalues -- 2.76591 2.80390 2.86686 2.87995 2.94456 Alpha virt. eigenvalues -- 3.10576 3.13119 4.00622 4.10578 4.12767 Alpha virt. eigenvalues -- 4.25202 4.26809 4.36207 4.37018 4.44858 Alpha virt. eigenvalues -- 4.48935 4.64966 4.87452 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17684 -19.17683 -10.29230 -10.23860 -10.23802 1 1 C 1S 0.00002 0.00001 -0.00002 -0.00008 -0.00004 2 2S 0.00011 0.00002 -0.00007 -0.00010 -0.00006 3 2PX -0.00001 0.00000 0.00002 0.00007 0.00005 4 2PY 0.00000 -0.00001 0.00005 0.00001 0.00000 5 2PZ -0.00002 -0.00001 0.00001 0.00003 -0.00001 6 3S -0.00117 -0.00010 0.00019 0.00041 -0.00110 7 3PX 0.00046 0.00002 -0.00024 0.00002 0.00054 8 3PY 0.00019 -0.00019 -0.00025 0.00017 0.00035 9 3PZ -0.00028 0.00004 0.00019 -0.00007 -0.00057 10 4XX 0.00001 0.00000 -0.00001 -0.00006 -0.00003 11 4YY 0.00002 0.00001 -0.00003 -0.00006 -0.00005 12 4ZZ 0.00004 0.00002 -0.00003 -0.00007 -0.00004 13 4XY 0.00000 0.00001 0.00001 -0.00002 -0.00001 14 4XZ 0.00002 0.00001 -0.00002 0.00000 -0.00001 15 4YZ -0.00001 0.00000 0.00000 0.00006 0.00006 16 2 C 1S -0.00002 0.00000 0.00004 -0.00011 -0.00023 17 2S -0.00015 -0.00003 0.00012 -0.00041 -0.00085 18 2PX -0.00001 -0.00002 -0.00003 0.00010 0.00008 19 2PY 0.00000 0.00000 -0.00006 0.00008 0.00015 20 2PZ 0.00000 0.00001 0.00003 -0.00003 -0.00010 21 3S 0.00115 0.00008 -0.00079 0.00147 0.00369 22 3PX 0.00003 0.00012 0.00019 -0.00090 -0.00076 23 3PY -0.00049 0.00002 0.00067 -0.00036 -0.00137 24 3PZ -0.00007 -0.00023 -0.00037 0.00000 -0.00002 25 4XX 0.00002 0.00001 0.00004 -0.00005 -0.00013 26 4YY -0.00002 -0.00001 0.00004 -0.00020 -0.00028 27 4ZZ -0.00002 0.00000 0.00003 -0.00012 -0.00020 28 4XY -0.00001 -0.00001 -0.00002 0.00007 0.00010 29 4XZ -0.00002 0.00000 0.00003 0.00009 0.00012 30 4YZ 0.00000 0.00001 0.00002 0.00003 0.00005 31 3 C 1S 0.00002 -0.00002 0.00004 -0.00011 0.00022 32 2S 0.00009 -0.00012 0.00012 -0.00041 0.00085 33 2PX -0.00001 -0.00002 -0.00003 0.00010 -0.00008 34 2PY 0.00000 0.00000 0.00006 -0.00008 0.00015 35 2PZ 0.00001 0.00001 0.00003 -0.00003 0.00010 36 3S -0.00082 0.00080 -0.00079 0.00149 -0.00368 37 3PX 0.00006 0.00012 0.00019 -0.00090 0.00075 38 3PY -0.00039 0.00030 -0.00067 0.00037 -0.00137 39 3PZ -0.00009 -0.00022 -0.00037 0.00000 0.00002 40 4XX -0.00001 0.00003 0.00004 -0.00005 0.00013 41 4YY 0.00001 -0.00001 0.00004 -0.00020 0.00028 42 4ZZ 0.00001 -0.00001 0.00003 -0.00013 0.00020 43 4XY 0.00000 0.00002 0.00002 -0.00007 0.00010 44 4XZ 0.00001 -0.00001 0.00003 0.00009 -0.00012 45 4YZ -0.00001 -0.00001 -0.00002 -0.00003 0.00005 46 4 C 1S -0.00001 0.00002 -0.00002 -0.00009 0.00004 47 2S -0.00007 0.00009 -0.00007 -0.00010 0.00006 48 2PX 0.00000 0.00000 0.00002 0.00007 -0.00005 49 2PY 0.00001 0.00001 -0.00005 -0.00001 0.00000 50 2PZ 0.00000 -0.00002 0.00001 0.00003 0.00001 51 3S 0.00082 -0.00083 0.00019 0.00040 0.00110 52 3PX -0.00034 0.00032 -0.00024 0.00002 -0.00054 53 3PY 0.00027 0.00002 0.00025 -0.00018 0.00035 54 3PZ 0.00024 -0.00015 0.00019 -0.00007 0.00056 55 4XX -0.00001 0.00001 -0.00001 -0.00006 0.00003 56 4YY -0.00001 0.00002 -0.00003 -0.00006 0.00005 57 4ZZ -0.00002 0.00004 -0.00003 -0.00007 0.00004 58 4XY -0.00001 -0.00001 -0.00001 0.00002 -0.00001 59 4XZ -0.00001 0.00002 -0.00002 0.00000 0.00001 60 4YZ -0.00001 0.00001 0.00000 -0.00006 0.00006 61 5 H 1S 0.00001 0.00002 0.00003 0.00001 -0.00001 62 2S -0.00009 0.00005 0.00012 -0.00020 -0.00028 63 6 H 1S 0.00001 0.00002 0.00003 0.00001 0.00002 64 2S 0.00010 -0.00002 0.00012 -0.00020 0.00028 65 7 C 1S 0.00001 0.00000 -0.00012 0.70000 0.70440 66 2S 0.00025 0.00018 -0.00038 0.03450 0.03570 67 2PX 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V V V V V Eigenvalues -- 2.62740 2.64518 2.67569 2.69296 2.69442 1 1 C 1S 0.03648 -0.09126 0.00238 -0.05543 -0.02247 2 2S -0.07599 -0.29577 0.03108 -0.06218 0.08171 3 2PX 0.27689 -0.11501 -0.01125 -0.02948 -0.16185 4 2PY -0.27543 -0.18508 0.12223 -0.22585 0.03507 5 2PZ -0.20683 0.07069 0.02524 0.04594 0.16242 6 3S -0.95958 4.83487 -0.18218 2.09073 0.93631 7 3PX 0.41304 -1.32221 -0.09888 -0.44929 -0.33350 8 3PY -0.05302 -1.45785 0.45536 -0.74290 0.40989 9 3PZ -0.39057 1.40753 0.32142 0.36711 0.28416 10 4XX -0.07536 -0.19360 -0.09681 -0.37135 0.13332 11 4YY -0.08978 0.44849 -0.24088 0.44368 -0.21211 12 4ZZ 0.16405 -0.23929 0.26505 -0.09693 0.19729 13 4XY 0.31772 0.10292 -0.11045 0.11524 -0.10523 14 4XZ 0.24087 -0.46380 -0.11152 -0.17694 -0.39411 15 4YZ -0.24386 -0.23603 0.32458 0.27958 0.13551 16 2 C 1S -0.05661 0.05185 0.01605 -0.00469 -0.00414 17 2S 0.00760 0.62636 0.01417 0.19376 -0.06967 18 2PX 0.18044 -0.13253 -0.07449 -0.14248 -0.18518 19 2PY -0.15224 -0.03955 0.04990 -0.03484 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-0.23611 0.32442 0.27789 -0.13953 61 5 H 1S -0.09987 -0.20979 0.07964 -0.00913 -0.11827 62 2S -0.07842 0.56189 -0.02351 0.12885 0.10361 63 6 H 1S -0.09968 0.20980 -0.07989 0.00758 -0.11819 64 2S -0.07879 -0.56180 0.02365 -0.12744 0.10504 65 7 C 1S -0.00063 -0.03921 -0.02974 0.03028 0.00167 66 2S -0.05834 -0.17736 -0.08306 0.10956 0.00200 67 2PX -0.10504 0.08491 0.01828 -0.00626 0.00621 68 2PY 0.02340 -0.24136 -0.18958 0.23517 -0.00088 69 2PZ 0.02046 -0.06662 -0.03224 0.03733 -0.02255 70 3S 0.22454 1.67149 1.23728 -1.21760 -0.07028 71 3PX -0.08618 -0.03251 -0.12164 -0.01665 0.00566 72 3PY 0.04071 -0.89118 -0.76104 0.74864 -0.05682 73 3PZ 0.09818 0.46067 0.27571 -0.09585 0.02040 74 4XX 0.01287 -0.21785 -0.22585 0.23829 -0.01160 75 4YY -0.00213 0.43716 0.37425 -0.48160 0.00945 76 4ZZ 0.05124 -0.17943 -0.11279 0.16595 -0.00995 77 4XY 0.01039 0.10110 0.03288 0.02068 0.02985 78 4XZ -0.14137 0.13145 -0.01461 0.02465 -0.00846 79 4YZ -0.00161 -0.05115 -0.13373 0.15475 -0.02758 80 8 H 1S -0.05733 0.00430 -0.07122 0.11209 -0.01005 81 2S 0.02618 0.19600 0.19776 -0.15443 0.06793 82 9 C 1S -0.00064 0.03922 0.02974 -0.03024 0.00203 83 2S -0.05820 0.17748 0.08308 -0.10931 0.00342 84 2PX -0.10512 -0.08481 -0.01836 0.00639 0.00620 85 2PY -0.02331 -0.24125 -0.18959 0.23523 -0.00179 86 2PZ 0.02051 0.06666 0.03229 -0.03765 -0.02214 87 3S 0.22439 -1.67181 -1.23717 1.21629 -0.08521 88 3PX -0.08606 0.03270 0.12159 0.01686 0.00552 89 3PY -0.04077 -0.89148 -0.76114 0.74916 0.04797 90 3PZ 0.09785 -0.46080 -0.27546 0.09559 0.01908 91 4XX 0.01273 0.21782 0.22586 -0.23842 -0.00900 92 4YY -0.00196 -0.43718 -0.37430 0.48172 0.00397 93 4ZZ 0.05119 0.17942 0.11284 -0.16617 -0.00799 94 4XY -0.01044 0.10107 0.03284 0.02033 -0.03022 95 4XZ -0.14141 -0.13129 0.01450 -0.02465 -0.00811 96 4YZ 0.00167 -0.05098 -0.13357 0.15494 0.02579 97 10 H 1S -0.05743 -0.00431 0.07115 -0.11221 -0.00875 98 2S 0.02610 -0.19616 -0.19766 0.15512 0.06614 99 11 H 1S 0.20368 -0.05723 -0.01444 -0.06835 0.12431 100 2S 0.03410 0.33772 0.13674 0.13010 -0.05920 101 12 H 1S 0.20370 0.05722 0.01481 0.07002 0.12342 102 2S 0.03397 -0.33782 -0.13681 -0.13092 -0.05749 103 13 C 1S 0.02346 0.02590 -0.04801 0.00133 0.04187 104 2S 0.03986 -0.03627 -0.01582 0.28968 -0.04347 105 2PX -0.04960 -0.01442 0.02155 -0.00961 -0.06553 106 2PY 0.11852 -0.01562 0.20956 -0.01886 0.08283 107 2PZ 0.11416 0.11238 0.02072 -0.06823 0.18466 108 3S -0.49004 -1.44583 0.82928 -0.89812 -0.80290 109 3PX 0.03147 -0.28930 -0.31661 0.25686 -0.07240 110 3PY -0.04175 -0.42376 0.69458 -0.43104 0.20214 111 3PZ 0.33171 0.32337 0.11543 0.22058 0.46018 112 4XX 0.20413 0.12016 -0.36898 -0.12556 0.22804 113 4YY -0.04523 -0.07530 0.65250 -0.02158 0.13047 114 4ZZ -0.11227 0.03901 -0.40757 0.03165 -0.29286 115 4XY -0.00312 -0.01512 -0.08522 -0.16061 0.07836 116 4XZ -0.00045 -0.04237 0.02763 -0.13427 0.16346 117 4YZ -0.20616 0.04413 0.11810 0.32937 -0.25640 118 14 H 1S -0.02373 0.01138 0.07775 0.16890 -0.03649 119 2S 0.04288 -0.05049 -0.15064 0.06212 -0.04652 120 15 H 1S -0.06353 0.07369 0.10672 0.08893 -0.03639 121 2S -0.05817 0.03258 0.01691 -0.15830 -0.03038 122 16 C 1S 0.02343 -0.02592 0.04809 -0.00079 0.04179 123 2S 0.04006 0.03615 0.01573 -0.29035 -0.03985 124 2PX -0.04962 0.01448 -0.02171 0.00876 -0.06566 125 2PY -0.11859 -0.01556 0.20935 -0.01988 -0.08282 126 2PZ 0.11407 -0.11240 -0.02040 0.07064 0.18370 127 3S -0.48940 1.44620 -0.83090 0.88793 -0.81207 128 3PX 0.03173 0.28940 0.31644 -0.25780 -0.06937 129 3PY 0.04158 -0.42390 0.69427 -0.43372 -0.19750 130 3PZ 0.33184 -0.32356 -0.11461 -0.21477 0.46295 131 4XX 0.20378 -0.12024 0.36949 0.12848 0.22568 132 4YY -0.04486 0.07532 -0.65224 0.02339 0.13117 133 4ZZ -0.11243 -0.03897 0.40698 -0.03552 -0.29291 134 4XY 0.00312 -0.01520 -0.08528 -0.16165 -0.07612 135 4XZ -0.00014 0.04225 -0.02736 0.13640 0.16196 136 4YZ 0.20603 0.04401 0.11895 0.33258 0.25172 137 17 H 1S -0.02348 -0.01148 -0.07784 -0.16943 -0.03414 138 2S 0.04280 0.05061 0.15061 -0.06272 -0.04599 139 18 H 1S -0.06362 -0.07363 -0.10681 -0.08937 -0.03519 140 2S -0.05830 -0.03250 -0.01698 0.15799 -0.03253 141 19 C 1S -0.01678 0.00001 -0.00001 -0.00007 -0.01206 142 2S 0.00898 -0.00007 -0.00003 -0.00020 -0.01435 143 2PX 0.06134 -0.00006 0.00004 0.00018 0.03734 144 2PY 0.00000 -0.25154 -0.17476 0.26570 -0.00149 145 2PZ -0.08977 0.00011 -0.00005 -0.00039 -0.06564 146 3S 0.59975 -0.00043 0.00050 0.00246 0.41519 147 3PX 0.27701 -0.00021 0.00028 0.00149 0.24205 148 3PY 0.00003 -0.35150 -0.23153 0.32584 -0.00183 149 3PZ -0.12401 0.00014 -0.00003 -0.00029 -0.04760 150 4XX 0.00332 0.00001 -0.00003 -0.00016 -0.02296 151 4YY -0.01662 0.00009 0.00008 0.00004 0.00874 152 4ZZ 0.00413 -0.00008 -0.00002 0.00031 0.03943 153 4XY 0.00000 -0.26241 -0.17506 0.26195 -0.00148 154 4XZ -0.14432 0.00015 -0.00008 -0.00056 -0.09201 155 4YZ -0.00003 0.26603 0.18252 -0.26982 0.00152 156 20 H 1S -0.03132 0.00004 -0.00005 -0.00037 -0.05777 157 2S -0.06397 0.00001 -0.00006 -0.00021 -0.03434 158 21 H 1S -0.00072 -0.00001 0.00003 0.00016 0.02312 159 2S 0.02564 -0.00002 0.00004 0.00028 0.04223 160 22 O 1S 0.01855 -0.02778 -0.01417 0.01326 0.00091 161 2S 0.21359 -0.11759 -0.06514 0.19147 0.09968 162 2PX -0.00914 0.04495 0.02455 -0.00798 0.01146 163 2PY -0.01350 -0.02120 -0.01435 0.01861 -0.00606 164 2PZ -0.00168 -0.01136 -0.01156 0.01810 0.00416 165 3S -0.78577 0.39871 0.19287 -0.51201 -0.27324 166 3PX -0.09433 -0.18563 -0.13893 0.10545 0.02366 167 3PY 0.29196 -0.22080 -0.11348 0.21923 0.14920 168 3PZ 0.03305 0.07107 0.08065 -0.13637 -0.08393 169 4XX 0.04066 -0.11744 -0.07679 0.05996 0.04795 170 4YY -0.06713 0.13542 0.09221 -0.16141 -0.09851 171 4ZZ 0.11395 -0.10248 -0.04301 0.08575 0.04261 172 4XY 0.05756 0.05736 0.08106 -0.10494 -0.03366 173 4XZ 0.08962 -0.21067 -0.10417 0.09118 -0.02091 174 4YZ 0.01691 -0.08583 -0.06949 0.10040 0.03951 175 23 O 1S 0.01854 0.02775 0.01418 -0.01325 0.00104 176 2S 0.21363 0.11720 0.06543 -0.19045 0.10180 177 2PX -0.00910 -0.04493 -0.02453 0.00813 0.01141 178 2PY 0.01353 -0.02125 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0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00002 0.00000 0.00000 0.00000 176 2S 0.00000 -0.00063 0.00000 0.00000 0.00000 177 2PX 0.00005 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 -0.00629 0.00000 0.00000 0.00001 179 2PZ 0.00000 0.00000 0.00014 0.00000 0.00000 180 3S 0.00000 -0.00516 0.00000 -0.00002 -0.00029 181 3PX 0.00052 0.00000 0.00000 0.00000 0.00000 182 3PY 0.00000 -0.02518 0.00000 -0.00006 0.00002 183 3PZ 0.00000 0.00000 0.00163 0.00000 0.00000 184 4XX 0.00000 -0.00006 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00002 0.00000 0.00000 0.00003 186 4ZZ 0.00000 -0.00005 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 172 173 174 175 171 4ZZ 0.00079 172 4XY 0.00000 0.00161 173 4XZ 0.00000 0.00000 0.00045 174 4YZ 0.00000 0.00000 0.00000 0.00151 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 2.07557 176 2S 0.00000 0.00000 0.00000 0.00000 -0.04159 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00002 0.00000 0.00000 0.00000 -0.04102 181 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 182 3PY -0.00005 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 -0.00051 185 4YY 0.00000 0.00000 0.00000 0.00000 -0.00042 186 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00047 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 177 178 179 180 176 2S 0.50359 177 2PX 0.00000 0.64791 178 2PY 0.00000 0.00000 0.66560 179 2PZ 0.00000 0.00000 0.00000 0.71652 180 3S 0.45246 0.00000 0.00000 0.00000 0.75618 181 3PX 0.00000 0.20361 0.00000 0.00000 0.00000 182 3PY 0.00000 0.00000 0.21181 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.23212 0.00000 184 4XX -0.00156 0.00000 0.00000 0.00000 -0.00294 185 4YY -0.00456 0.00000 0.00000 0.00000 -0.01283 186 4ZZ -0.00299 0.00000 0.00000 0.00000 -0.00451 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 181 182 183 184 185 181 3PX 0.26578 182 3PY 0.00000 0.26979 183 3PZ 0.00000 0.00000 0.30851 184 4XX 0.00000 0.00000 0.00000 0.00104 185 4YY 0.00000 0.00000 0.00000 -0.00011 0.00294 186 4ZZ 0.00000 0.00000 0.00000 0.00001 -0.00008 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 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 0.00079 187 4XY 0.00000 0.00161 188 4XZ 0.00000 0.00000 0.00045 189 4YZ 0.00000 0.00000 0.00000 0.00151 Gross orbital populations: 1 1 1 C 1S 1.99191 2 2S 0.70501 3 2PX 0.64895 4 2PY 0.74796 5 2PZ 0.68314 6 3S 0.50002 7 3PX 0.32197 8 3PY 0.20202 9 3PZ 0.30110 10 4XX -0.01176 11 4YY 0.00154 12 4ZZ -0.00528 13 4XY 0.00869 14 4XZ 0.00540 15 4YZ 0.00997 16 2 C 1S 1.99262 17 2S 0.70383 18 2PX 0.61235 19 2PY 0.72536 20 2PZ 0.68244 21 3S 0.59618 22 3PX 0.32768 23 3PY 0.24310 24 3PZ 0.25796 25 4XX -0.01515 26 4YY 0.01157 27 4ZZ -0.00535 28 4XY 0.00395 29 4XZ 0.00662 30 4YZ 0.00631 31 3 C 1S 1.99262 32 2S 0.70383 33 2PX 0.61237 34 2PY 0.72535 35 2PZ 0.68244 36 3S 0.59620 37 3PX 0.32766 38 3PY 0.24311 39 3PZ 0.25795 40 4XX -0.01515 41 4YY 0.01157 42 4ZZ -0.00535 43 4XY 0.00395 44 4XZ 0.00662 45 4YZ 0.00631 46 4 C 1S 1.99191 47 2S 0.70501 48 2PX 0.64895 49 2PY 0.74795 50 2PZ 0.68316 51 3S 0.50002 52 3PX 0.32195 53 3PY 0.20204 54 3PZ 0.30110 55 4XX -0.01176 56 4YY 0.00155 57 4ZZ -0.00528 58 4XY 0.00869 59 4XZ 0.00540 60 4YZ 0.00997 61 5 H 1S 0.53307 62 2S 0.35110 63 6 H 1S 0.53307 64 2S 0.35110 65 7 C 1S 1.99219 66 2S 0.70394 67 2PX 0.59317 68 2PY 0.75708 69 2PZ 0.65431 70 3S 0.49498 71 3PX 0.25386 72 3PY 0.17399 73 3PZ 0.26763 74 4XX -0.00743 75 4YY 0.00526 76 4ZZ -0.00003 77 4XY 0.01112 78 4XZ 0.01091 79 4YZ 0.01425 80 8 H 1S 0.52970 81 2S 0.30213 82 9 C 1S 1.99219 83 2S 0.70394 84 2PX 0.59316 85 2PY 0.75710 86 2PZ 0.65429 87 3S 0.49499 88 3PX 0.25385 89 3PY 0.17400 90 3PZ 0.26763 91 4XX -0.00742 92 4YY 0.00527 93 4ZZ -0.00003 94 4XY 0.01112 95 4XZ 0.01091 96 4YZ 0.01425 97 10 H 1S 0.52971 98 2S 0.30213 99 11 H 1S 0.53359 100 2S 0.34361 101 12 H 1S 0.53359 102 2S 0.34361 103 13 C 1S 1.99220 104 2S 0.68132 105 2PX 0.72499 106 2PY 0.68460 107 2PZ 0.69614 108 3S 0.58934 109 3PX 0.33283 110 3PY 0.27009 111 3PZ 0.28728 112 4XX 0.00505 113 4YY -0.00217 114 4ZZ -0.00062 115 4XY 0.00716 116 4XZ 0.00969 117 4YZ 0.00762 118 14 H 1S 0.53199 119 2S 0.32148 120 15 H 1S 0.52953 121 2S 0.32409 122 16 C 1S 1.99220 123 2S 0.68132 124 2PX 0.72499 125 2PY 0.68460 126 2PZ 0.69614 127 3S 0.58935 128 3PX 0.33284 129 3PY 0.27010 130 3PZ 0.28727 131 4XX 0.00505 132 4YY -0.00217 133 4ZZ -0.00062 134 4XY 0.00716 135 4XZ 0.00968 136 4YZ 0.00762 137 17 H 1S 0.53199 138 2S 0.32146 139 18 H 1S 0.52953 140 2S 0.32410 141 19 C 1S 1.99193 142 2S 0.70992 143 2PX 0.73003 144 2PY 0.53059 145 2PZ 0.72491 146 3S 0.45533 147 3PX 0.24766 148 3PY 0.09849 149 3PZ 0.23699 150 4XX 0.01406 151 4YY 0.00335 152 4ZZ 0.01373 153 4XY 0.01768 154 4XZ 0.00681 155 4YZ 0.01937 156 20 H 1S 0.54161 157 2S 0.31784 158 21 H 1S 0.54013 159 2S 0.30933 160 22 O 1S 1.99234 161 2S 0.89932 162 2PX 0.93697 163 2PY 0.96358 164 2PZ 1.01234 165 3S 1.00625 166 3PX 0.52123 167 3PY 0.55961 168 3PZ 0.56877 169 4XX 0.00128 170 4YY -0.00122 171 4ZZ -0.00484 172 4XY 0.00765 173 4XZ 0.00371 174 4YZ 0.00696 175 23 O 1S 1.99234 176 2S 0.89932 177 2PX 0.93698 178 2PY 0.96356 179 2PZ 1.01236 180 3S 1.00625 181 3PX 0.52123 182 3PY 0.55959 183 3PZ 0.56879 184 4XX 0.00128 185 4YY -0.00122 186 4ZZ -0.00484 187 4XY 0.00765 188 4XZ 0.00371 189 4YZ 0.00696 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.906197 0.553434 -0.043944 0.509929 0.367130 -0.051750 2 C 0.553434 4.999248 -0.022711 -0.043943 -0.052126 0.006077 3 C -0.043944 -0.022711 4.999290 0.553400 0.006077 -0.052128 4 C 0.509929 -0.043943 0.553400 4.906266 -0.051752 0.367131 5 H 0.367130 -0.052126 0.006077 -0.051752 0.624219 -0.007408 6 H -0.051750 0.006077 -0.052128 0.367131 -0.007408 0.624218 7 C -0.016884 0.109651 -0.006325 -0.022839 0.000631 -0.000074 8 H -0.004214 -0.018621 0.001041 0.002107 0.000298 0.000020 9 C -0.022830 -0.006325 0.109668 -0.016904 -0.000074 0.000631 10 H 0.002106 0.001041 -0.018631 -0.004215 0.000020 0.000298 11 H 0.007379 0.000137 0.361915 -0.042416 -0.000145 -0.007994 12 H -0.042415 0.361913 0.000137 0.007379 -0.007995 -0.000145 13 C -0.031229 -0.033027 0.374473 -0.023518 -0.000156 0.005698 14 H 0.001073 0.001390 -0.033811 0.003494 0.000017 -0.000199 15 H 0.001689 0.002383 -0.039439 -0.005866 -0.000001 -0.000050 16 C -0.023519 0.374478 -0.033020 -0.031232 0.005698 -0.000156 17 H 0.003492 -0.033822 0.001387 0.001074 -0.000199 0.000017 18 H -0.005860 -0.039430 0.002385 0.001687 -0.000050 -0.000001 19 C -0.000126 0.000260 0.000260 -0.000126 0.000000 0.000000 20 H -0.000062 0.000715 0.000715 -0.000062 0.000000 0.000000 21 H 0.000006 -0.000074 -0.000074 0.000006 0.000000 0.000000 22 O 0.000580 -0.010794 -0.000389 0.000474 -0.000014 0.000001 23 O 0.000474 -0.000388 -0.010800 0.000580 0.000001 -0.000014 7 8 9 10 11 12 1 C -0.016884 -0.004214 -0.022830 0.002106 0.007379 -0.042415 2 C 0.109651 -0.018621 -0.006325 0.001041 0.000137 0.361913 3 C -0.006325 0.001041 0.109668 -0.018631 0.361915 0.000137 4 C -0.022839 0.002107 -0.016904 -0.004215 -0.042416 0.007379 5 H 0.000631 0.000298 -0.000074 0.000020 -0.000145 -0.007995 6 H -0.000074 0.000020 0.000631 0.000298 -0.007994 -0.000145 7 C 4.923717 0.381031 0.490220 -0.042178 0.001100 -0.008900 8 H 0.381031 0.540690 -0.042178 -0.000192 -0.000034 -0.000379 9 C 0.490220 -0.042178 4.923714 0.381034 -0.008905 0.001099 10 H -0.042178 -0.000192 0.381034 0.540700 -0.000381 -0.000034 11 H 0.001100 -0.000034 -0.008905 -0.000381 0.613631 -0.000004 12 H -0.008900 -0.000379 0.001099 -0.000034 -0.000004 0.613633 13 C -0.014423 0.000286 -0.004126 0.000462 -0.051199 0.005215 14 H 0.000554 -0.000050 -0.010500 0.000522 -0.000667 -0.000156 15 H 0.000341 0.000003 0.002065 -0.000059 -0.000655 -0.000112 16 C -0.004115 0.000460 -0.014419 0.000286 0.005215 -0.051200 17 H -0.010515 0.000523 0.000553 -0.000050 -0.000156 -0.000665 18 H 0.002064 -0.000059 0.000341 0.000003 -0.000112 -0.000657 19 C -0.058174 0.005649 -0.058176 0.005649 -0.000038 -0.000038 20 H 0.004888 -0.000394 0.004888 -0.000394 0.000009 0.000009 21 H 0.003983 0.000081 0.003982 0.000081 0.000000 0.000000 22 O 0.230651 -0.036732 -0.039178 0.002500 -0.000011 0.000523 23 O -0.039176 0.002500 0.230647 -0.036732 0.000524 -0.000011 13 14 15 16 17 18 1 C -0.031229 0.001073 0.001689 -0.023519 0.003492 -0.005860 2 C -0.033027 0.001390 0.002383 0.374478 -0.033822 -0.039430 3 C 0.374473 -0.033811 -0.039439 -0.033020 0.001387 0.002385 4 C -0.023518 0.003494 -0.005866 -0.031232 0.001074 0.001687 5 H -0.000156 0.000017 -0.000001 0.005698 -0.000199 -0.000050 6 H 0.005698 -0.000199 -0.000050 -0.000156 0.000017 -0.000001 7 C -0.014423 0.000554 0.000341 -0.004115 -0.010515 0.002064 8 H 0.000286 -0.000050 0.000003 0.000460 0.000523 -0.000059 9 C -0.004126 -0.010500 0.002065 -0.014419 0.000553 0.000341 10 H 0.000462 0.000522 -0.000059 0.000286 -0.000050 0.000003 11 H -0.051199 -0.000667 -0.000655 0.005215 -0.000156 -0.000112 12 H 0.005215 -0.000156 -0.000112 -0.051200 -0.000665 -0.000657 13 C 5.060580 0.352752 0.375820 0.333679 -0.027675 -0.034061 14 H 0.352752 0.605942 -0.042566 -0.027677 -0.012412 0.004404 15 H 0.375820 -0.042566 0.602093 -0.034060 0.004406 -0.012447 16 C 0.333679 -0.027677 -0.034060 5.060601 0.352741 0.375818 17 H -0.027675 -0.012412 0.004406 0.352741 0.605954 -0.042571 18 H -0.034061 0.004404 -0.012447 0.375818 -0.042571 0.602097 19 C -0.000449 -0.000291 -0.000014 -0.000449 -0.000292 -0.000014 20 H 0.000521 -0.001802 0.000088 0.000523 -0.001806 0.000088 21 H 0.000066 0.000259 -0.000002 0.000065 0.000259 -0.000002 22 O 0.000321 0.000123 -0.000028 -0.004502 0.013086 0.000029 23 O -0.004492 0.013072 0.000029 0.000320 0.000124 -0.000028 19 20 21 22 23 1 C -0.000126 -0.000062 0.000006 0.000580 0.000474 2 C 0.000260 0.000715 -0.000074 -0.010794 -0.000388 3 C 0.000260 0.000715 -0.000074 -0.000389 -0.010800 4 C -0.000126 -0.000062 0.000006 0.000474 0.000580 5 H 0.000000 0.000000 0.000000 -0.000014 0.000001 6 H 0.000000 0.000000 0.000000 0.000001 -0.000014 7 C -0.058174 0.004888 0.003983 0.230651 -0.039176 8 H 0.005649 -0.000394 0.000081 -0.036732 0.002500 9 C -0.058176 0.004888 0.003982 -0.039178 0.230647 10 H 0.005649 -0.000394 0.000081 0.002500 -0.036732 11 H -0.000038 0.000009 0.000000 -0.000011 0.000524 12 H -0.000038 0.000009 0.000000 0.000523 -0.000011 13 C -0.000449 0.000521 0.000066 0.000321 -0.004492 14 H -0.000291 -0.001802 0.000259 0.000123 0.013072 15 H -0.000014 0.000088 -0.000002 -0.000028 0.000029 16 C -0.000449 0.000523 0.000065 -0.004502 0.000320 17 H -0.000292 -0.001806 0.000259 0.013086 0.000124 18 H -0.000014 0.000088 -0.000002 0.000029 -0.000028 19 C 4.669072 0.360618 0.366229 0.255652 0.255656 20 H 0.360618 0.665552 -0.072751 -0.050948 -0.050949 21 H 0.366229 -0.072751 0.618286 -0.035468 -0.035469 22 O 0.255652 -0.050948 -0.035468 8.190559 -0.042486 23 O 0.255656 -0.050949 -0.035469 -0.042486 8.190573 Mulliken charges: 1 1 C -0.110655 2 C -0.149465 3 C -0.149478 4 C -0.110653 5 H 0.115828 6 H 0.115827 7 C 0.074774 8 H 0.168163 9 C 0.074773 10 H 0.168165 11 H 0.122809 12 H 0.122802 13 C -0.285516 14 H 0.146531 15 H 0.146382 16 C -0.285534 17 H 0.146546 18 H 0.146374 19 C 0.199142 20 H 0.140552 21 H 0.150538 22 O -0.473951 23 O -0.473953 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005173 2 C -0.026664 3 C -0.026670 4 C 0.005174 7 C 0.242938 9 C 0.242937 13 C 0.007397 16 C 0.007386 19 C 0.490232 22 O -0.473951 23 O -0.473953 APT charges: 1 1 C -0.099142 2 C 0.123489 3 C 0.123539 4 C -0.099233 5 H 0.001912 6 H 0.001912 7 C 0.345745 8 H 0.008172 9 C 0.345730 10 H 0.008168 11 H -0.027086 12 H -0.027094 13 C 0.068951 14 H -0.021305 15 H -0.041898 16 C 0.068938 17 H -0.021292 18 H -0.041896 19 C 0.788416 20 H -0.070689 21 H -0.078332 22 O -0.678531 23 O -0.678473 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.097230 2 C 0.096395 3 C 0.096453 4 C -0.097321 7 C 0.353917 9 C 0.353898 13 C 0.005748 16 C 0.005750 19 C 0.639395 22 O -0.678531 23 O -0.678473 Electronic spatial extent (au): = 1462.8660 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2910 Y= -0.0001 Z= -0.2503 Tot= 0.3838 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0620 YY= -66.2574 ZZ= -61.0980 XY= 0.0001 XZ= -2.5925 YZ= 0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5896 YY= -1.7849 ZZ= 3.3745 XY= 0.0001 XZ= -2.5925 YZ= 0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -35.3307 YYY= -0.0014 ZZZ= -4.5902 XYY= 4.5858 XXY= 0.0013 XXZ= 2.3238 XZZ= -4.2927 YZZ= 0.0003 YYZ= -4.6297 XYZ= -0.0010 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.3306 YYYY= -454.0203 ZZZZ= -400.8115 XXXY= -0.0010 XXXZ= -25.2476 YYYX= 0.0023 YYYZ= 0.0012 ZZZX= 1.4230 ZZZY= -0.0021 XXYY= -270.3033 XXZZ= -230.4581 YYZZ= -137.0173 XXYZ= 0.0021 YYXZ= -2.4754 ZZXY= 0.0008 N-N= 6.505347265056D+02 E-N=-2.466037944673D+03 KE= 4.958567279166D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176836 29.026218 2 O -19.176831 29.026285 3 O -10.292296 15.888379 4 O -10.238598 15.880970 5 O -10.238016 15.892084 6 O -10.186436 15.890008 7 O -10.186414 15.884506 8 O -10.180370 15.882765 9 O -10.180194 15.889177 10 O -10.169364 15.876087 11 O -10.168862 15.885789 12 O -1.107169 2.296507 13 O -1.013195 2.785728 14 O -0.829084 1.400527 15 O -0.765909 1.721682 16 O -0.733696 1.473755 17 O -0.728678 1.513929 18 O -0.643757 1.895236 19 O -0.614529 1.756531 20 O -0.603989 1.457207 21 O -0.584677 1.408521 22 O -0.532374 1.336076 23 O -0.511541 1.178821 24 O -0.494177 0.996033 25 O -0.470196 1.352490 26 O -0.446711 1.573919 27 O -0.443553 1.143040 28 O -0.441043 1.573750 29 O -0.405580 1.357447 30 O -0.397903 1.212973 31 O -0.389635 1.719103 32 O -0.384147 1.292320 33 O -0.373292 1.575193 34 O -0.355256 2.366489 35 O -0.348820 1.413680 36 O -0.328580 1.796958 37 O -0.319425 1.470152 38 O -0.317080 1.391308 39 O -0.286259 1.368460 40 O -0.198006 1.279522 41 O -0.185597 1.798739 42 V -0.006986 1.479531 43 V 0.010188 1.673712 44 V 0.083787 0.940083 45 V 0.112325 0.984516 46 V 0.119133 1.770402 47 V 0.122466 1.842630 48 V 0.123157 0.999988 49 V 0.135170 1.073434 50 V 0.144243 1.535426 51 V 0.145258 1.041202 52 V 0.163942 1.653368 53 V 0.171442 1.388391 54 V 0.177647 1.367802 55 V 0.192701 1.270978 56 V 0.197771 2.353381 57 V 0.203001 1.219664 58 V 0.228888 1.314353 59 V 0.236117 1.143582 60 V 0.242721 1.412681 61 V 0.249115 1.439826 62 V 0.304389 1.683472 63 V 0.313625 1.479594 64 V 0.326617 1.752318 65 V 0.370133 2.525625 66 V 0.432158 1.929584 67 V 0.473981 1.814292 68 V 0.477971 1.842660 69 V 0.491401 1.616044 70 V 0.508307 2.036392 71 V 0.523167 2.095517 72 V 0.546532 2.522548 73 V 0.547871 1.755755 74 V 0.548668 2.108091 75 V 0.568907 2.371582 76 V 0.579344 2.171923 77 V 0.607435 2.323819 78 V 0.613354 1.950983 79 V 0.618225 1.942441 80 V 0.636306 2.358908 81 V 0.663090 2.521668 82 V 0.678634 2.532045 83 V 0.712830 2.399503 84 V 0.722927 2.418487 85 V 0.740942 2.512549 86 V 0.751900 2.579565 87 V 0.775363 2.174649 88 V 0.795746 2.393703 89 V 0.798773 2.614824 90 V 0.810710 2.532991 91 V 0.828473 2.500812 92 V 0.842110 2.285807 93 V 0.854432 2.766063 94 V 0.864505 2.706409 95 V 0.880606 2.597071 96 V 0.884448 2.489272 97 V 0.885197 2.710964 98 V 0.887089 2.868294 99 V 0.898056 2.577240 100 V 0.913855 2.700552 101 V 0.937166 2.656036 102 V 0.940303 2.589412 103 V 0.951236 2.714940 104 V 1.007937 2.256275 105 V 1.014390 2.336367 106 V 1.022948 2.836206 107 V 1.027251 2.464870 108 V 1.092089 3.076118 109 V 1.099205 2.654194 110 V 1.114140 2.823572 111 V 1.149207 2.616014 112 V 1.151874 2.999895 113 V 1.189464 2.470873 114 V 1.204054 2.548154 115 V 1.251267 2.394756 116 V 1.264388 2.522645 117 V 1.367264 2.620157 118 V 1.370461 2.851780 119 V 1.398334 2.557562 120 V 1.427039 2.655109 121 V 1.432163 2.569742 122 V 1.438602 2.643862 123 V 1.475739 2.604534 124 V 1.492041 2.727377 125 V 1.526425 2.731801 126 V 1.585296 2.729111 127 V 1.639988 2.848132 128 V 1.661094 2.867850 129 V 1.720443 2.847300 130 V 1.723417 2.956489 131 V 1.758450 2.890035 132 V 1.770892 3.084050 133 V 1.794189 3.089685 134 V 1.860007 3.080342 135 V 1.877782 3.223056 136 V 1.885342 3.369060 137 V 1.908422 3.243952 138 V 1.935620 3.247706 139 V 1.958247 3.419444 140 V 1.976522 3.549610 141 V 1.978379 3.699612 142 V 1.981013 3.551437 143 V 2.000535 3.502412 144 V 2.019366 3.666491 145 V 2.041608 3.521289 146 V 2.088899 3.490911 147 V 2.120238 3.689761 148 V 2.140827 3.517959 149 V 2.160188 3.640535 150 V 2.230129 3.505998 151 V 2.254877 3.549651 152 V 2.262028 3.557637 153 V 2.279914 3.600191 154 V 2.291931 3.680229 155 V 2.309614 3.817488 156 V 2.318550 3.601921 157 V 2.371170 3.779161 158 V 2.401507 3.844963 159 V 2.434357 3.875079 160 V 2.448087 3.771394 161 V 2.451442 3.854192 162 V 2.484078 3.927507 163 V 2.522245 3.909224 164 V 2.545380 4.007373 165 V 2.598900 4.362533 166 V 2.627404 4.427862 167 V 2.645181 4.262201 168 V 2.675687 4.223225 169 V 2.692959 4.304451 170 V 2.694419 4.369061 171 V 2.736159 4.291616 172 V 2.765914 4.303022 173 V 2.803899 4.577675 174 V 2.866864 4.485886 175 V 2.879951 4.651924 176 V 2.944564 4.768116 177 V 3.105760 4.916549 178 V 3.131188 4.838727 179 V 4.006221 10.862460 180 V 4.105776 10.794555 181 V 4.127667 10.147715 182 V 4.252022 10.394600 183 V 4.268090 10.250242 184 V 4.362069 10.479367 185 V 4.370179 10.258845 186 V 4.448584 10.340600 187 V 4.489350 10.367748 188 V 4.649656 10.705345 189 V 4.874521 11.552622 Total kinetic energy from orbitals= 4.958567279166D+02 Exact polarizability: 121.186 0.000 96.577 -6.401 0.000 86.090 Approx polarizability: 204.011 -0.004 180.117 -8.211 -0.002 127.240 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 --- -528.8214 -6.6113 -0.0007 -0.0004 -0.0002 1.1694 Low frequencies --- 12.4766 98.5352 123.3742 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 22.5928095 5.1133330 9.0020009 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 -- -528.8214 98.5305 123.3707 Red. masses -- 6.9481 4.2689 2.4727 Frc consts -- 1.1448 0.0244 0.0222 IR Inten -- 0.4122 0.0098 10.1092 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 0.03 0.08 -0.09 -0.02 -0.02 0.00 0.02 2 6 0.33 0.08 0.14 0.19 0.06 -0.01 -0.01 0.00 0.03 3 6 0.33 -0.08 0.14 -0.19 0.06 0.01 -0.01 0.00 0.03 4 6 0.01 -0.06 0.03 -0.08 -0.09 0.02 -0.02 0.00 0.02 5 1 -0.16 -0.01 -0.14 0.14 -0.17 -0.03 -0.03 0.00 0.01 6 1 -0.16 0.01 -0.14 -0.14 -0.17 0.03 -0.03 0.00 0.01 7 6 -0.28 -0.10 -0.20 -0.05 0.06 0.06 0.00 0.00 -0.02 8 1 0.23 0.15 0.19 -0.07 0.18 0.15 0.04 0.00 -0.01 9 6 -0.28 0.10 -0.20 0.05 0.06 -0.06 0.00 0.00 -0.02 10 1 0.23 -0.15 0.19 0.07 0.18 -0.15 0.04 0.00 -0.01 11 1 0.16 -0.06 0.05 -0.31 0.06 0.07 -0.01 0.00 0.03 12 1 0.16 0.06 0.05 0.31 0.06 -0.07 -0.02 0.00 0.03 13 6 0.00 0.00 -0.02 -0.07 0.15 0.02 0.03 0.00 0.04 14 1 -0.03 -0.01 -0.14 -0.09 0.24 0.08 0.04 -0.01 0.08 15 1 -0.11 0.02 0.10 -0.07 0.10 -0.02 0.06 0.01 0.02 16 6 0.00 0.00 -0.02 0.07 0.15 -0.02 0.03 0.00 0.04 17 1 -0.03 0.01 -0.14 0.09 0.24 -0.08 0.04 0.01 0.08 18 1 -0.11 -0.02 0.10 0.07 0.10 0.02 0.06 -0.01 0.02 19 6 -0.04 0.00 0.01 0.00 -0.18 0.00 0.18 0.00 0.15 20 1 -0.04 0.00 0.01 0.00 -0.30 0.00 0.67 0.00 0.06 21 1 -0.04 0.00 0.01 0.00 -0.18 0.00 0.11 0.00 0.63 22 8 -0.03 0.02 0.03 -0.03 -0.08 0.15 -0.09 -0.01 -0.13 23 8 -0.03 -0.02 0.03 0.03 -0.08 -0.15 -0.09 0.01 -0.13 4 5 6 A A A Frequencies -- 135.1429 173.0653 200.1012 Red. masses -- 4.5151 4.0357 1.8497 Frc consts -- 0.0486 0.0712 0.0436 IR Inten -- 0.0263 0.4418 0.0462 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.02 0.08 -0.05 0.00 -0.06 0.02 -0.03 0.02 2 6 0.21 0.07 0.16 0.04 0.00 0.06 0.00 -0.02 -0.01 3 6 -0.21 0.07 -0.16 0.04 0.00 0.06 0.00 -0.02 0.01 4 6 -0.08 0.02 -0.08 -0.05 0.00 -0.06 -0.02 -0.03 -0.02 5 1 0.16 0.05 0.15 -0.15 0.00 -0.13 0.06 -0.02 0.06 6 1 -0.16 0.05 -0.15 -0.15 0.00 -0.13 -0.06 -0.02 -0.06 7 6 -0.06 -0.07 -0.09 0.02 0.00 0.09 0.01 0.02 0.00 8 1 0.09 -0.09 -0.06 0.09 -0.01 0.10 0.00 0.03 0.01 9 6 0.06 -0.07 0.09 0.02 0.00 0.09 -0.01 0.02 0.00 10 1 -0.09 -0.09 0.06 0.09 0.01 0.10 0.00 0.03 -0.01 11 1 -0.28 0.08 -0.22 0.04 0.00 0.07 -0.03 -0.01 0.02 12 1 0.28 0.08 0.22 0.04 0.00 0.07 0.03 -0.01 -0.02 13 6 0.03 -0.01 -0.05 0.21 0.00 0.11 0.16 0.01 0.05 14 1 0.10 -0.05 0.13 0.24 0.02 0.23 0.31 -0.16 0.31 15 1 0.20 -0.04 -0.23 0.30 -0.01 0.02 0.42 0.21 -0.10 16 6 -0.03 -0.01 0.05 0.21 0.00 0.11 -0.16 0.01 -0.05 17 1 -0.10 -0.05 -0.13 0.24 -0.02 0.23 -0.31 -0.16 -0.31 18 1 -0.20 -0.04 0.23 0.30 0.01 0.02 -0.42 0.21 0.10 19 6 0.00 0.02 0.00 -0.19 0.00 -0.16 0.00 0.00 0.00 20 1 0.00 0.21 0.00 -0.30 0.00 -0.13 0.00 -0.05 0.00 21 1 0.00 -0.06 0.00 -0.17 0.00 -0.27 0.00 0.05 0.00 22 8 -0.08 -0.02 -0.18 -0.12 0.00 -0.09 0.04 0.01 0.05 23 8 0.08 -0.02 0.18 -0.12 0.00 -0.09 -0.04 0.01 -0.05 7 8 9 A A A Frequencies -- 244.2594 278.3733 369.6638 Red. masses -- 6.9576 4.5427 3.0234 Frc consts -- 0.2446 0.2074 0.2434 IR Inten -- 0.3912 0.2550 0.6309 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.12 0.03 0.25 0.00 0.08 0.04 0.00 0.12 2 6 0.06 0.10 0.08 0.05 -0.01 -0.10 -0.12 -0.01 -0.04 3 6 -0.06 0.10 -0.08 0.05 0.01 -0.10 -0.12 0.01 -0.04 4 6 -0.02 0.12 -0.03 0.25 0.00 0.08 0.04 0.00 0.12 5 1 0.02 0.14 0.05 0.46 0.00 0.23 0.15 -0.02 0.18 6 1 -0.02 0.14 -0.05 0.46 0.00 0.23 0.15 0.02 0.18 7 6 0.12 -0.25 0.00 -0.05 0.01 0.12 -0.12 0.00 -0.16 8 1 0.22 -0.31 -0.01 -0.08 -0.03 0.07 -0.18 0.01 -0.17 9 6 -0.12 -0.25 0.00 -0.05 -0.01 0.12 -0.12 0.00 -0.16 10 1 -0.22 -0.31 0.01 -0.08 0.03 0.07 -0.18 -0.01 -0.17 11 1 0.00 0.09 -0.06 0.08 0.01 -0.12 -0.20 0.03 -0.08 12 1 0.00 0.09 0.06 0.08 -0.01 -0.12 -0.20 -0.03 -0.08 13 6 -0.04 0.08 -0.05 0.00 0.00 -0.11 0.13 0.00 0.04 14 1 -0.05 0.10 -0.06 -0.01 0.00 -0.14 0.19 0.01 0.28 15 1 -0.05 0.00 -0.07 -0.02 0.01 -0.09 0.32 0.00 -0.15 16 6 0.04 0.08 0.05 0.00 0.00 -0.11 0.13 0.00 0.04 17 1 0.05 0.10 0.06 -0.01 0.00 -0.14 0.19 -0.01 0.28 18 1 0.05 0.00 0.07 -0.02 -0.01 -0.09 0.32 0.00 -0.15 19 6 0.00 0.05 0.00 -0.13 0.00 0.05 0.00 0.00 -0.01 20 1 0.00 -0.08 0.00 -0.04 0.00 0.04 -0.05 0.00 0.00 21 1 0.00 0.35 0.00 -0.14 0.00 0.13 0.01 0.00 -0.07 22 8 0.31 -0.06 0.10 -0.17 -0.01 -0.01 0.03 0.01 0.03 23 8 -0.31 -0.06 -0.10 -0.17 0.01 -0.01 0.03 -0.01 0.03 10 11 12 A A A Frequencies -- 507.8229 539.4787 592.9144 Red. masses -- 4.7176 4.0280 3.8952 Frc consts -- 0.7168 0.6907 0.8068 IR Inten -- 6.5666 0.8390 0.0385 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 -0.04 0.20 0.21 0.14 0.00 -0.04 0.06 -0.16 2 6 -0.11 -0.05 -0.02 0.02 0.03 -0.14 0.10 0.04 -0.01 3 6 0.11 -0.05 0.02 -0.02 0.03 0.14 -0.11 0.03 0.01 4 6 -0.14 -0.04 -0.20 -0.21 0.14 0.00 0.04 0.06 0.16 5 1 0.31 0.03 0.37 0.45 0.05 0.11 -0.18 -0.04 -0.33 6 1 -0.31 0.03 -0.37 -0.45 0.05 -0.11 0.18 -0.04 0.33 7 6 0.20 0.00 0.17 0.00 0.00 -0.03 0.19 0.00 0.18 8 1 0.13 -0.03 0.12 -0.10 -0.05 -0.11 0.24 0.04 0.23 9 6 -0.20 0.00 -0.17 0.00 0.00 0.03 -0.19 0.00 -0.18 10 1 -0.13 -0.03 -0.12 0.10 -0.05 0.11 -0.24 0.04 -0.23 11 1 -0.03 -0.03 0.06 0.01 0.05 -0.10 0.05 0.02 -0.02 12 1 0.03 -0.03 -0.06 -0.01 0.05 0.10 -0.05 0.02 0.02 13 6 0.02 0.11 -0.05 -0.03 -0.15 0.16 -0.01 -0.06 0.04 14 1 -0.02 0.10 -0.17 -0.08 -0.09 0.12 0.05 -0.08 0.25 15 1 -0.10 0.10 0.06 -0.09 -0.09 0.25 0.17 -0.03 -0.11 16 6 -0.02 0.11 0.05 0.03 -0.15 -0.16 0.01 -0.06 -0.04 17 1 0.02 0.10 0.17 0.08 -0.09 -0.12 -0.05 -0.08 -0.25 18 1 0.10 0.10 -0.06 0.09 -0.09 -0.25 -0.17 -0.03 0.11 19 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 20 1 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.01 0.00 21 1 0.00 -0.05 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 22 8 -0.06 -0.03 -0.06 0.01 -0.01 0.01 -0.05 -0.03 -0.06 23 8 0.06 -0.03 0.06 -0.01 -0.01 -0.01 0.05 -0.03 0.06 13 14 15 A A A Frequencies -- 595.6407 707.3968 745.7544 Red. masses -- 5.4318 1.2350 5.6443 Frc consts -- 1.1354 0.3641 1.8495 IR Inten -- 0.8944 31.5964 1.8726 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.03 0.17 -0.04 -0.02 -0.04 -0.03 -0.01 -0.04 2 6 -0.02 0.31 -0.02 0.01 0.05 0.01 -0.01 -0.01 -0.01 3 6 -0.02 -0.31 -0.02 0.01 -0.05 0.01 -0.01 0.01 -0.01 4 6 -0.14 -0.03 0.17 -0.04 0.02 -0.04 -0.03 0.01 -0.04 5 1 -0.03 -0.21 0.08 0.31 0.03 0.24 0.27 0.07 0.22 6 1 -0.03 0.21 0.08 0.31 -0.03 0.24 0.27 -0.07 0.22 7 6 0.05 -0.02 0.07 0.01 0.02 -0.03 -0.09 0.02 0.09 8 1 0.20 0.00 0.14 -0.26 -0.06 -0.19 0.14 -0.22 -0.04 9 6 0.05 0.02 0.07 0.01 -0.02 -0.03 -0.09 -0.02 0.09 10 1 0.20 0.00 0.14 -0.26 0.06 -0.19 0.14 0.22 -0.04 11 1 -0.04 -0.30 -0.09 0.39 -0.11 0.24 0.20 -0.02 0.13 12 1 -0.04 0.30 -0.09 0.39 0.11 0.24 0.20 0.02 0.13 13 6 0.05 -0.05 -0.20 0.00 0.00 0.02 -0.02 0.01 0.00 14 1 0.09 0.04 0.04 0.00 0.02 0.02 0.03 -0.04 0.07 15 1 0.14 0.11 -0.20 -0.01 -0.01 0.02 0.05 0.04 -0.05 16 6 0.05 0.05 -0.20 0.00 0.00 0.02 -0.02 -0.01 0.00 17 1 0.09 -0.04 0.04 0.00 -0.02 0.02 0.03 0.04 0.07 18 1 0.14 -0.11 -0.20 -0.01 0.01 0.02 0.05 -0.04 -0.05 19 6 0.01 0.00 -0.01 -0.02 0.00 0.01 0.13 0.00 -0.13 20 1 0.02 0.00 -0.01 -0.03 0.00 0.02 0.26 0.00 -0.18 21 1 0.01 0.00 -0.01 -0.02 0.00 0.01 0.15 0.00 -0.10 22 8 0.01 0.00 -0.01 -0.01 -0.04 0.00 0.00 0.36 0.00 23 8 0.01 0.00 -0.01 -0.01 0.04 0.00 0.00 -0.36 0.00 16 17 18 A A A Frequencies -- 782.8987 811.9928 834.9248 Red. masses -- 1.2027 1.8122 1.4812 Frc consts -- 0.4343 0.7040 0.6084 IR Inten -- 8.7269 0.0033 19.2685 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.03 0.10 0.04 0.02 -0.06 -0.01 0.00 2 6 -0.02 -0.05 0.00 0.02 -0.06 0.01 -0.02 0.02 -0.01 3 6 -0.02 0.05 0.00 -0.02 -0.06 -0.01 0.02 0.02 0.01 4 6 -0.03 0.00 -0.03 -0.10 0.04 -0.03 0.06 -0.01 0.00 5 1 0.22 0.09 0.21 -0.15 0.00 -0.17 0.14 0.04 0.18 6 1 0.22 -0.09 0.21 0.15 0.00 0.17 -0.14 0.04 -0.18 7 6 -0.01 -0.02 0.00 -0.08 -0.07 0.02 -0.08 -0.06 0.05 8 1 0.37 0.21 0.32 0.18 0.05 0.21 0.36 0.21 0.42 9 6 -0.01 0.02 0.00 0.08 -0.07 -0.02 0.08 -0.06 -0.05 10 1 0.36 -0.21 0.32 -0.18 0.05 -0.21 -0.36 0.21 -0.42 11 1 0.06 0.03 0.08 0.47 -0.14 0.25 -0.17 0.05 -0.10 12 1 0.06 -0.03 0.08 -0.47 -0.14 -0.25 0.17 0.05 0.10 13 6 -0.03 0.03 -0.02 -0.03 0.02 -0.03 0.02 -0.01 0.06 14 1 0.07 -0.09 0.16 0.00 0.04 0.10 -0.03 0.02 -0.05 15 1 0.15 0.12 -0.15 0.06 0.03 -0.11 -0.07 0.02 0.15 16 6 -0.03 -0.03 -0.02 0.03 0.02 0.03 -0.02 -0.01 -0.06 17 1 0.07 0.09 0.16 0.00 0.04 -0.10 0.03 0.01 0.05 18 1 0.15 -0.12 -0.15 -0.06 0.03 0.11 0.07 0.02 -0.15 19 6 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.03 0.00 20 1 -0.02 0.00 0.01 0.00 0.01 0.00 0.00 0.06 0.00 21 1 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.08 0.00 22 8 0.01 -0.03 0.00 -0.04 0.05 0.03 0.00 0.01 -0.01 23 8 0.01 0.03 0.00 0.04 0.05 -0.03 0.00 0.01 0.01 19 20 21 A A A Frequencies -- 840.1805 855.6480 875.8247 Red. masses -- 2.2467 1.4309 3.2614 Frc consts -- 0.9344 0.6172 1.4740 IR Inten -- 0.0201 0.2014 20.3580 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 0.05 0.01 -0.01 0.04 0.04 0.02 0.03 2 6 -0.03 -0.08 0.05 0.02 -0.05 0.05 0.00 -0.04 0.01 3 6 -0.03 0.08 0.05 0.02 0.05 0.05 0.00 -0.04 -0.01 4 6 -0.05 0.01 0.05 0.02 0.01 0.04 -0.04 0.02 -0.03 5 1 -0.03 0.02 0.09 -0.26 0.01 -0.14 -0.13 0.01 -0.10 6 1 -0.03 -0.02 0.09 -0.26 -0.01 -0.14 0.13 0.01 0.10 7 6 0.00 0.00 -0.01 0.01 0.01 0.01 0.00 0.17 -0.08 8 1 0.04 0.04 0.03 -0.18 -0.12 -0.16 0.35 0.38 0.20 9 6 0.00 0.00 -0.01 0.01 -0.01 0.01 0.00 0.17 0.08 10 1 0.04 -0.04 0.03 -0.18 0.12 -0.16 -0.35 0.38 -0.20 11 1 -0.01 0.07 0.24 0.14 0.03 0.18 0.21 -0.07 0.09 12 1 -0.01 -0.07 0.24 0.14 -0.03 0.18 -0.21 -0.07 -0.09 13 6 0.11 0.14 -0.10 -0.05 0.06 -0.08 -0.02 0.01 0.01 14 1 -0.08 0.41 -0.35 0.13 -0.18 0.17 -0.01 0.04 0.05 15 1 -0.21 -0.15 0.06 0.22 0.31 -0.21 0.00 0.03 0.00 16 6 0.11 -0.14 -0.10 -0.05 -0.06 -0.08 0.02 0.01 -0.01 17 1 -0.08 -0.41 -0.35 0.13 0.18 0.17 0.01 0.04 -0.05 18 1 -0.21 0.15 0.06 0.22 -0.31 -0.21 0.00 0.03 0.00 19 6 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 -0.12 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.09 0.00 21 1 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.16 0.00 22 8 0.00 0.01 0.00 0.00 0.00 0.00 0.13 -0.11 -0.11 23 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.13 -0.11 0.11 22 23 24 A A A Frequencies -- 924.8034 948.6737 961.8719 Red. masses -- 2.2214 3.1665 1.2944 Frc consts -- 1.1194 1.6790 0.7056 IR Inten -- 0.6127 48.4254 1.5856 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.04 0.04 0.02 0.01 0.04 0.03 -0.03 0.04 2 6 0.02 -0.12 0.09 0.00 -0.03 0.02 -0.05 -0.01 -0.06 3 6 -0.02 -0.12 -0.09 0.00 -0.03 -0.02 -0.05 0.01 -0.06 4 6 0.04 0.04 -0.04 -0.02 0.01 -0.04 0.03 0.03 0.04 5 1 -0.22 0.24 0.07 -0.22 0.03 -0.11 -0.25 -0.10 -0.20 6 1 0.22 0.24 -0.07 0.22 0.03 0.11 -0.24 0.10 -0.19 7 6 0.03 0.00 -0.01 -0.04 0.01 0.03 0.00 0.03 -0.03 8 1 -0.01 -0.10 -0.11 -0.39 0.20 0.06 0.12 0.20 0.15 9 6 -0.03 0.00 0.01 0.04 0.01 -0.03 0.00 -0.03 -0.03 10 1 0.01 -0.10 0.11 0.39 0.20 -0.06 0.12 -0.20 0.15 11 1 -0.05 -0.11 -0.26 -0.06 -0.02 -0.08 0.50 -0.07 0.15 12 1 0.05 -0.11 0.25 0.05 -0.02 0.08 0.50 0.07 0.15 13 6 -0.05 0.04 0.14 -0.01 0.01 0.04 0.00 -0.04 0.02 14 1 -0.09 0.24 0.28 -0.02 0.06 0.06 -0.03 0.01 -0.01 15 1 -0.05 0.20 0.21 0.00 0.05 0.05 -0.02 -0.15 -0.02 16 6 0.05 0.04 -0.14 0.01 0.01 -0.04 0.00 0.04 0.02 17 1 0.09 0.24 -0.28 0.02 0.06 -0.06 -0.03 -0.01 -0.01 18 1 0.05 0.20 -0.21 0.00 0.05 -0.05 -0.02 0.15 -0.02 19 6 0.00 -0.06 0.00 0.00 0.32 0.00 -0.01 0.00 0.01 20 1 0.00 -0.05 0.00 0.00 0.19 0.00 -0.02 0.00 0.01 21 1 0.00 -0.12 0.00 0.00 0.47 0.00 0.00 0.00 0.00 22 8 -0.01 0.04 0.01 -0.03 -0.16 0.03 -0.01 0.02 0.01 23 8 0.01 0.04 -0.01 0.03 -0.16 -0.03 -0.01 -0.02 0.01 25 26 27 A A A Frequencies -- 962.4941 1007.0750 1012.0949 Red. masses -- 1.7863 5.4125 1.7601 Frc consts -- 0.9750 3.2342 1.0622 IR Inten -- 12.9682 19.6775 7.3884 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.04 -0.12 0.00 0.01 -0.03 0.08 0.06 -0.05 2 6 0.01 -0.10 0.02 0.02 0.03 0.04 -0.05 -0.09 -0.04 3 6 -0.01 -0.10 -0.02 0.02 -0.03 0.04 0.05 -0.09 0.04 4 6 0.03 0.04 0.12 0.00 -0.01 -0.03 -0.08 0.06 0.05 5 1 0.51 0.13 0.33 0.09 0.01 0.04 -0.15 -0.02 -0.27 6 1 -0.51 0.13 -0.33 0.09 -0.01 0.04 0.15 -0.02 0.27 7 6 -0.01 0.01 -0.01 0.21 0.06 -0.18 -0.02 -0.02 -0.01 8 1 -0.07 0.04 -0.01 0.15 0.24 -0.08 0.08 0.01 0.05 9 6 0.01 0.01 0.01 0.21 -0.06 -0.18 0.02 -0.02 0.01 10 1 0.07 0.04 0.01 0.15 -0.24 -0.08 -0.08 0.01 -0.05 11 1 0.13 -0.11 -0.01 -0.23 0.00 -0.02 -0.49 0.00 -0.33 12 1 -0.13 -0.11 0.01 -0.23 0.00 -0.02 0.49 0.00 0.34 13 6 -0.02 0.04 -0.06 -0.01 0.02 -0.01 0.02 0.03 -0.08 14 1 0.02 0.06 0.09 0.02 -0.04 0.00 0.04 0.01 -0.05 15 1 0.06 0.07 -0.12 0.04 0.12 0.00 0.01 0.05 -0.06 16 6 0.02 0.04 0.06 -0.01 -0.02 -0.01 -0.02 0.03 0.08 17 1 -0.02 0.06 -0.09 0.02 0.04 0.00 -0.04 0.01 0.05 18 1 -0.06 0.08 0.12 0.04 -0.12 0.00 -0.01 0.05 0.06 19 6 0.00 0.03 0.00 -0.27 0.00 0.27 0.00 -0.02 0.00 20 1 0.00 0.03 0.00 -0.26 0.00 0.27 0.00 0.00 0.00 21 1 0.00 0.06 0.00 -0.27 0.00 0.26 0.00 -0.02 0.00 22 8 0.00 -0.02 0.00 -0.05 0.16 0.02 0.01 0.01 0.00 23 8 0.00 -0.02 0.00 -0.05 -0.17 0.02 -0.01 0.01 0.00 28 29 30 A A A Frequencies -- 1022.2366 1053.6333 1071.1424 Red. masses -- 2.7683 1.9941 2.0400 Frc consts -- 1.7044 1.3043 1.3791 IR Inten -- 5.1908 5.9460 96.9465 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.11 -0.07 0.03 0.02 -0.06 -0.01 -0.03 0.00 2 6 -0.05 0.13 -0.02 0.07 -0.04 0.05 0.03 0.00 0.04 3 6 -0.05 -0.13 -0.02 -0.07 -0.04 -0.05 0.03 0.00 0.04 4 6 0.11 -0.11 -0.07 -0.03 0.02 0.06 -0.01 0.03 0.00 5 1 -0.03 0.07 -0.21 0.00 0.01 -0.08 0.05 -0.08 0.01 6 1 -0.03 -0.07 -0.21 0.00 0.01 0.08 0.05 0.08 0.01 7 6 -0.01 0.02 0.00 0.03 0.01 -0.03 0.04 0.11 -0.03 8 1 0.01 0.13 0.09 0.06 0.00 -0.03 -0.29 0.50 0.16 9 6 -0.01 -0.02 0.00 -0.03 0.01 0.03 0.04 -0.11 -0.03 10 1 0.01 -0.13 0.09 -0.06 0.00 0.03 -0.29 -0.50 0.16 11 1 -0.15 -0.17 0.33 0.13 -0.07 0.06 -0.14 0.03 -0.08 12 1 -0.15 0.17 0.33 -0.13 -0.07 -0.06 -0.14 -0.03 -0.08 13 6 -0.03 0.15 0.06 0.17 0.01 0.01 0.01 -0.01 -0.02 14 1 -0.05 0.32 0.23 -0.02 0.13 -0.44 0.03 -0.10 -0.06 15 1 -0.03 0.17 0.06 -0.25 -0.05 0.38 0.00 0.12 0.05 16 6 -0.03 -0.15 0.06 -0.17 0.01 -0.01 0.01 0.01 -0.02 17 1 -0.05 -0.32 0.23 0.02 0.13 0.44 0.03 0.10 -0.06 18 1 -0.03 -0.17 0.06 0.25 -0.05 -0.38 0.00 -0.12 0.05 19 6 0.03 0.00 -0.03 0.00 0.02 0.00 0.12 0.00 -0.13 20 1 0.01 0.00 -0.02 0.00 -0.05 0.00 0.09 0.00 -0.11 21 1 0.03 0.00 -0.03 0.00 -0.02 0.00 0.12 0.00 -0.11 22 8 -0.01 0.00 0.01 -0.02 -0.01 0.01 -0.08 0.00 0.06 23 8 -0.01 0.00 0.01 0.02 -0.01 -0.01 -0.08 0.00 0.06 31 32 33 A A A Frequencies -- 1095.3057 1111.4546 1158.1960 Red. masses -- 3.1549 1.7231 1.4831 Frc consts -- 2.2300 1.2541 1.1721 IR Inten -- 0.6396 0.6254 6.9889 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.01 0.04 0.10 -0.03 0.00 0.00 0.00 2 6 0.02 -0.01 0.02 -0.04 0.00 0.06 0.00 0.00 0.00 3 6 -0.02 -0.01 -0.02 -0.04 0.00 0.06 0.00 0.00 0.00 4 6 -0.02 0.01 0.01 0.04 -0.10 -0.03 0.00 0.00 0.00 5 1 -0.01 0.01 -0.02 -0.13 0.47 0.10 0.01 -0.02 -0.01 6 1 0.01 0.01 0.02 -0.13 -0.47 0.10 0.01 0.02 -0.01 7 6 -0.13 0.00 0.21 0.01 0.01 0.00 -0.02 0.01 0.01 8 1 -0.58 -0.12 -0.04 -0.03 0.03 0.00 -0.02 0.01 0.01 9 6 0.13 0.00 -0.21 0.01 -0.01 0.00 -0.02 -0.01 0.01 10 1 0.58 -0.12 0.04 -0.03 -0.03 0.00 -0.02 -0.01 0.01 11 1 0.04 -0.03 0.01 -0.10 -0.03 0.31 -0.02 0.00 0.02 12 1 -0.04 -0.03 -0.01 -0.10 0.03 0.31 -0.02 0.00 0.02 13 6 0.04 0.00 0.01 0.02 -0.11 -0.05 0.00 0.00 0.00 14 1 -0.01 0.05 -0.09 0.01 -0.16 -0.12 0.01 -0.03 -0.02 15 1 -0.05 -0.01 0.08 0.03 -0.24 -0.11 -0.01 0.03 0.02 16 6 -0.04 0.00 -0.01 0.02 0.11 -0.05 0.00 0.00 0.00 17 1 0.01 0.05 0.09 0.01 0.16 -0.12 0.01 0.03 -0.02 18 1 0.05 -0.01 -0.08 0.03 0.24 -0.11 -0.01 -0.03 0.02 19 6 0.00 -0.12 0.00 0.01 0.00 -0.01 0.12 0.00 0.14 20 1 0.00 0.19 0.00 0.01 0.00 -0.01 -0.61 0.00 0.29 21 1 0.00 0.16 0.00 0.01 0.00 -0.01 0.27 0.00 -0.65 22 8 0.10 0.04 -0.10 -0.01 0.00 0.00 -0.02 0.01 -0.05 23 8 -0.10 0.04 0.10 -0.01 0.00 0.00 -0.02 -0.01 -0.05 34 35 36 A A A Frequencies -- 1184.5426 1184.7828 1206.1931 Red. masses -- 1.1409 1.1724 1.8402 Frc consts -- 0.9432 0.9696 1.5775 IR Inten -- 47.0243 0.0018 208.2124 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.01 0.02 -0.03 -0.02 0.00 -0.01 0.00 2 6 0.02 0.00 -0.01 -0.04 0.04 0.05 0.01 -0.01 0.00 3 6 0.02 0.00 -0.01 0.04 0.04 -0.05 0.01 0.01 0.00 4 6 -0.01 -0.02 0.01 -0.02 -0.03 0.02 0.00 0.01 0.00 5 1 -0.17 0.38 0.15 0.16 -0.36 -0.15 0.10 -0.23 -0.09 6 1 -0.17 -0.38 0.15 -0.16 -0.36 0.15 0.10 0.23 -0.09 7 6 0.03 -0.01 -0.01 0.00 0.00 0.00 0.06 -0.05 -0.05 8 1 0.00 -0.03 -0.05 0.00 0.00 0.01 0.31 -0.31 -0.18 9 6 0.03 0.01 -0.01 0.00 0.00 0.00 0.06 0.05 -0.05 10 1 0.00 0.03 -0.05 0.00 0.00 -0.01 0.31 0.31 -0.18 11 1 0.18 0.02 -0.37 0.29 0.05 -0.46 -0.10 0.00 0.18 12 1 0.18 -0.02 -0.37 -0.29 0.05 0.46 -0.10 0.00 0.18 13 6 -0.01 0.02 0.00 -0.01 0.01 0.01 -0.02 0.00 0.01 14 1 -0.06 0.28 0.19 -0.01 0.06 0.04 -0.02 0.01 0.02 15 1 0.02 -0.03 -0.05 -0.01 0.10 0.05 0.07 -0.27 -0.20 16 6 -0.01 -0.02 0.00 0.01 0.01 -0.01 -0.02 0.00 0.01 17 1 -0.06 -0.28 0.19 0.01 0.06 -0.04 -0.02 -0.01 0.02 18 1 0.02 0.03 -0.05 0.01 0.10 -0.05 0.07 0.27 -0.20 19 6 0.04 0.00 -0.01 0.00 0.00 0.00 0.09 0.00 -0.06 20 1 -0.05 0.00 0.01 0.00 0.02 0.00 -0.03 0.00 -0.03 21 1 0.04 0.00 -0.06 0.00 -0.02 0.00 0.09 0.00 -0.09 22 8 -0.03 0.00 0.02 0.00 0.00 0.00 -0.10 -0.02 0.08 23 8 -0.03 0.00 0.02 0.00 0.00 0.00 -0.10 0.02 0.08 37 38 39 A A A Frequencies -- 1208.1314 1236.3044 1298.8965 Red. masses -- 1.0528 1.1805 1.0918 Frc consts -- 0.9054 1.0631 1.0852 IR Inten -- 0.0166 22.2971 3.1958 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 2 6 0.00 0.00 0.00 -0.04 0.01 -0.02 0.02 0.00 0.01 3 6 0.00 0.00 0.00 -0.04 -0.01 -0.02 -0.02 0.00 -0.01 4 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 5 1 0.00 0.01 0.00 -0.05 0.14 0.05 -0.02 0.02 0.00 6 1 0.00 0.01 0.00 -0.05 -0.14 0.05 0.02 0.02 0.00 7 6 0.00 0.00 0.01 0.01 -0.01 -0.03 -0.01 0.01 0.01 8 1 -0.02 0.03 0.02 0.21 -0.15 -0.07 0.03 -0.05 -0.02 9 6 0.00 0.00 -0.01 0.01 0.01 -0.03 0.01 0.01 -0.01 10 1 0.02 0.03 -0.02 0.21 0.15 -0.07 -0.03 -0.05 0.02 11 1 -0.01 0.00 0.01 0.10 -0.02 -0.03 -0.01 -0.01 0.04 12 1 0.01 0.00 -0.01 0.10 0.02 -0.03 0.01 -0.01 -0.04 13 6 0.00 0.00 0.00 0.04 0.00 0.00 -0.05 -0.01 -0.02 14 1 0.00 0.01 0.00 0.06 -0.22 -0.21 0.07 -0.40 -0.14 15 1 0.00 -0.01 0.00 -0.10 0.41 0.33 -0.04 0.51 0.21 16 6 0.00 0.00 0.00 0.04 0.00 0.00 0.05 -0.01 0.02 17 1 0.00 0.01 0.00 0.06 0.22 -0.21 -0.07 -0.40 0.14 18 1 0.00 -0.01 0.00 -0.10 -0.41 0.33 0.04 0.51 -0.21 19 6 0.00 0.03 0.00 0.02 0.00 -0.02 0.00 0.00 0.00 20 1 0.00 0.70 0.00 0.02 0.00 -0.02 0.00 0.03 0.00 21 1 0.00 -0.71 0.00 0.02 0.00 -0.02 0.00 0.00 0.00 22 8 0.02 -0.01 0.02 -0.03 -0.01 0.03 0.00 0.00 0.00 23 8 -0.02 -0.01 -0.02 -0.03 0.01 0.03 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1307.2834 1318.7108 1371.3556 Red. masses -- 1.2656 1.9469 1.3132 Frc consts -- 1.2743 1.9947 1.4551 IR Inten -- 0.0002 6.0248 0.8591 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.05 0.05 0.05 0.02 -0.04 -0.02 2 6 0.00 0.00 0.00 0.05 0.02 -0.10 0.02 -0.01 -0.03 3 6 0.00 0.00 0.00 0.05 -0.02 -0.10 -0.02 -0.01 0.03 4 6 0.00 0.00 0.00 -0.05 -0.05 0.05 -0.02 -0.04 0.02 5 1 -0.01 0.01 0.00 -0.09 0.14 0.09 -0.11 0.24 0.09 6 1 0.01 0.01 0.00 -0.09 -0.14 0.09 0.11 0.24 -0.09 7 6 0.06 -0.06 -0.05 0.02 -0.03 0.01 0.00 0.00 0.00 8 1 -0.38 0.46 0.23 -0.16 0.08 0.04 0.00 0.00 0.00 9 6 -0.06 -0.06 0.05 0.02 0.03 0.01 0.00 0.00 0.00 10 1 0.38 0.46 -0.23 -0.16 -0.08 0.04 0.00 0.00 0.00 11 1 0.00 0.00 0.00 -0.02 -0.02 -0.02 0.17 -0.01 -0.28 12 1 0.00 0.00 0.00 -0.02 0.02 -0.02 -0.17 -0.01 0.28 13 6 0.00 0.00 -0.01 -0.01 0.12 0.08 -0.02 0.08 0.06 14 1 0.01 -0.04 -0.01 0.09 -0.42 -0.34 0.06 -0.36 -0.27 15 1 -0.01 0.05 0.03 0.07 -0.23 -0.17 0.08 -0.24 -0.18 16 6 0.00 0.00 0.01 -0.01 -0.12 0.08 0.02 0.08 -0.06 17 1 -0.01 -0.04 0.01 0.09 0.42 -0.34 -0.06 -0.36 0.27 18 1 0.01 0.05 -0.03 0.07 0.23 -0.17 -0.08 -0.24 0.18 19 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 -0.28 0.00 0.01 0.00 0.00 0.00 -0.02 0.00 21 1 0.00 -0.25 0.00 0.01 0.00 -0.03 0.00 -0.03 0.00 22 8 0.01 0.03 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 23 8 -0.01 0.03 0.03 0.00 -0.01 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1403.4383 1453.8206 1464.5495 Red. masses -- 1.5892 2.5662 1.3329 Frc consts -- 1.8442 3.1956 1.6844 IR Inten -- 2.7746 81.0460 4.2216 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 0.00 0.03 -0.06 -0.03 0.00 0.00 0.00 2 6 -0.04 -0.04 0.09 -0.02 0.05 0.08 0.00 0.00 0.00 3 6 0.04 -0.04 -0.09 -0.02 -0.05 0.08 0.00 0.00 0.00 4 6 0.01 0.06 0.00 0.03 0.06 -0.03 0.00 0.00 0.00 5 1 0.20 -0.39 -0.16 -0.05 0.07 0.00 0.00 -0.01 -0.01 6 1 -0.20 -0.39 0.16 -0.05 -0.07 0.00 0.00 -0.01 0.01 7 6 0.00 0.00 0.00 -0.07 0.21 0.01 0.04 -0.03 -0.03 8 1 -0.01 0.00 -0.01 0.39 -0.15 -0.17 -0.10 0.14 0.05 9 6 0.00 0.00 0.00 -0.07 -0.21 0.01 -0.04 -0.03 0.03 10 1 0.01 0.00 0.01 0.39 0.15 -0.17 0.10 0.14 -0.05 11 1 -0.21 -0.05 0.30 0.04 -0.03 -0.27 -0.01 0.00 0.00 12 1 0.21 -0.05 -0.30 0.04 0.03 -0.27 0.01 0.00 0.00 13 6 -0.03 0.05 0.09 -0.01 0.07 0.00 0.00 0.01 0.00 14 1 0.01 -0.24 -0.16 0.07 -0.20 -0.11 0.02 -0.05 0.00 15 1 0.07 -0.16 -0.11 0.02 -0.24 -0.17 -0.02 -0.02 0.01 16 6 0.03 0.05 -0.09 -0.01 -0.07 0.00 0.00 0.01 0.00 17 1 -0.01 -0.24 0.16 0.07 0.20 -0.11 -0.02 -0.05 0.00 18 1 -0.07 -0.16 0.11 0.02 0.24 -0.17 0.02 -0.02 -0.01 19 6 0.00 0.01 0.00 -0.02 0.00 0.02 0.00 -0.12 0.00 20 1 0.00 -0.04 0.00 0.02 0.00 0.01 0.00 0.70 0.00 21 1 0.00 -0.04 0.00 -0.02 0.00 -0.01 0.00 0.64 0.00 22 8 0.00 0.00 0.00 0.02 -0.03 0.00 -0.04 0.02 0.03 23 8 0.00 0.00 0.00 0.02 0.03 0.00 0.04 0.02 -0.03 46 47 48 A A A Frequencies -- 1482.8107 1521.1471 1540.2826 Red. masses -- 1.9114 1.1015 1.2956 Frc consts -- 2.4761 1.5017 1.8111 IR Inten -- 17.0275 1.3330 6.2109 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.11 -0.03 0.02 -0.01 -0.02 0.02 -0.06 -0.02 2 6 -0.09 0.00 0.12 -0.01 0.01 0.01 -0.02 0.02 0.02 3 6 -0.09 0.00 0.12 0.01 0.01 -0.01 -0.02 -0.02 0.02 4 6 0.02 -0.11 -0.03 -0.02 -0.01 0.02 0.02 0.06 -0.02 5 1 0.20 -0.23 -0.18 -0.02 0.06 0.01 -0.03 0.05 0.02 6 1 0.20 0.23 -0.18 0.02 0.06 -0.01 -0.03 -0.05 0.02 7 6 0.01 -0.07 0.00 0.00 0.00 0.00 0.01 -0.06 -0.01 8 1 -0.11 0.04 0.06 -0.01 0.01 0.00 -0.06 0.03 0.05 9 6 0.01 0.07 0.00 0.00 0.00 0.00 0.01 0.06 -0.01 10 1 -0.11 -0.04 0.06 0.01 0.01 0.00 -0.06 -0.03 0.05 11 1 0.30 0.00 -0.41 -0.02 0.01 0.02 0.00 -0.02 -0.03 12 1 0.30 0.00 -0.41 0.02 0.01 -0.02 0.00 0.02 -0.03 13 6 0.01 0.03 -0.01 -0.01 -0.04 0.04 0.01 0.04 -0.05 14 1 0.01 -0.09 -0.17 -0.23 0.26 -0.37 0.23 -0.26 0.34 15 1 0.06 -0.05 -0.10 0.36 0.25 -0.21 -0.35 -0.26 0.18 16 6 0.01 -0.03 -0.01 0.01 -0.04 -0.04 0.01 -0.04 -0.05 17 1 0.01 0.09 -0.17 0.23 0.26 0.37 0.23 0.26 0.34 18 1 0.06 0.05 -0.10 -0.36 0.25 0.21 -0.35 0.26 0.18 19 6 0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 20 1 -0.01 0.00 0.00 0.00 0.02 0.00 0.09 0.00 -0.02 21 1 0.00 0.00 0.01 0.00 0.03 0.00 0.01 0.00 -0.08 22 8 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 23 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 49 50 51 A A A Frequencies -- 1559.5844 1583.0464 1601.7099 Red. masses -- 2.9907 1.0960 3.6474 Frc consts -- 4.2859 1.6183 5.5132 IR Inten -- 8.0772 7.1228 1.9659 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.22 0.05 0.00 0.00 0.00 -0.16 0.12 0.16 2 6 0.05 -0.08 -0.06 0.00 0.00 0.00 0.14 -0.08 -0.17 3 6 0.05 0.08 -0.06 0.00 0.00 0.00 -0.14 -0.08 0.17 4 6 -0.07 -0.22 0.05 0.00 0.00 0.00 0.16 0.12 -0.16 5 1 0.15 -0.21 -0.10 0.00 0.00 0.00 0.09 -0.45 -0.04 6 1 0.15 0.21 -0.10 0.00 0.00 0.00 -0.09 -0.45 0.04 7 6 0.00 0.13 0.01 0.01 0.00 0.00 0.01 0.00 0.00 8 1 0.09 -0.06 -0.14 0.00 0.00 -0.01 -0.02 0.00 -0.01 9 6 0.00 -0.13 0.01 0.01 0.00 0.00 -0.01 0.00 0.00 10 1 0.09 0.06 -0.14 0.00 0.00 -0.01 0.02 0.00 0.01 11 1 0.06 0.09 -0.02 0.00 0.00 0.00 0.14 -0.10 -0.25 12 1 0.06 -0.09 -0.02 0.00 0.00 0.00 -0.14 -0.10 0.25 13 6 0.01 -0.01 -0.03 0.00 -0.01 0.00 0.02 0.00 -0.03 14 1 0.14 -0.07 0.37 -0.03 0.04 -0.03 -0.04 0.01 -0.23 15 1 -0.28 -0.08 0.22 0.04 0.03 -0.03 0.11 0.06 -0.09 16 6 0.01 0.01 -0.03 0.00 0.01 0.00 -0.02 0.00 0.03 17 1 0.14 0.07 0.37 -0.03 -0.04 -0.03 0.04 0.01 0.23 18 1 -0.28 0.09 0.22 0.04 -0.03 -0.03 -0.11 0.07 0.09 19 6 -0.01 0.00 0.01 -0.06 0.00 0.06 0.00 0.00 0.00 20 1 0.03 0.00 0.00 0.70 0.00 -0.12 0.00 0.00 0.00 21 1 0.00 0.00 -0.04 0.09 0.00 -0.68 0.00 0.00 0.00 22 8 0.00 -0.01 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 23 8 0.00 0.01 0.00 0.00 0.01 0.01 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3017.4181 3020.9020 3036.3411 Red. masses -- 1.0737 1.0553 1.0695 Frc consts -- 5.7595 5.6744 5.8096 IR Inten -- 20.5767 106.6132 72.4741 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 11 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 12 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 13 6 0.03 -0.02 0.04 0.00 0.00 0.00 -0.02 0.02 -0.04 14 1 0.12 0.04 -0.02 0.04 0.01 -0.01 -0.19 -0.07 0.04 15 1 -0.46 0.22 -0.47 -0.02 0.01 -0.01 0.45 -0.21 0.45 16 6 -0.03 -0.02 -0.04 0.00 0.00 0.00 -0.02 -0.02 -0.04 17 1 -0.12 0.04 0.02 0.04 -0.01 -0.01 -0.19 0.07 0.04 18 1 0.46 0.22 0.47 -0.02 -0.01 -0.01 0.45 0.21 0.45 19 6 0.00 0.00 0.00 0.03 0.00 -0.06 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.19 0.00 0.82 0.01 0.00 0.05 21 1 0.00 0.00 0.00 -0.52 0.00 -0.11 -0.01 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 55 56 57 A A A Frequencies -- 3061.2216 3069.1166 3087.3841 Red. masses -- 1.1153 1.0900 1.0936 Frc consts -- 6.1576 6.0495 6.1418 IR Inten -- 86.5414 7.6585 35.9175 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 12 1 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 13 6 0.00 0.00 0.00 -0.06 -0.02 0.01 -0.06 -0.02 0.00 14 1 0.06 0.02 -0.02 0.62 0.25 -0.18 0.60 0.24 -0.18 15 1 0.00 0.00 0.00 0.07 -0.04 0.08 0.12 -0.07 0.14 16 6 0.00 0.00 0.00 0.06 -0.02 -0.01 -0.06 0.02 0.00 17 1 0.06 -0.02 -0.02 -0.62 0.25 0.18 0.60 -0.24 -0.18 18 1 0.00 0.00 0.00 -0.07 -0.04 -0.08 0.12 0.07 0.14 19 6 -0.08 0.00 -0.06 0.00 0.00 0.00 0.01 0.00 0.01 20 1 0.09 0.00 0.50 0.00 0.00 0.00 -0.02 0.00 -0.09 21 1 0.84 0.00 0.15 0.00 0.00 0.00 -0.05 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 58 59 60 A A A Frequencies -- 3153.4895 3159.2509 3171.8840 Red. masses -- 1.0839 1.0873 1.0922 Frc consts -- 6.3509 6.3937 6.4743 IR Inten -- 4.9198 5.7973 49.5596 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.03 -0.01 -0.01 0.02 -0.02 -0.02 0.03 2 6 0.01 -0.04 0.00 -0.01 0.05 0.00 0.01 -0.04 0.00 3 6 -0.01 -0.04 0.00 -0.01 -0.05 0.00 -0.01 -0.04 0.00 4 6 -0.02 0.02 0.03 -0.01 0.01 0.02 0.02 -0.02 -0.03 5 1 -0.25 -0.25 0.35 0.15 0.15 -0.21 0.25 0.25 -0.36 6 1 0.25 -0.25 -0.35 0.15 -0.15 -0.21 -0.25 0.25 0.36 7 6 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.05 0.50 0.04 0.07 0.63 0.06 0.05 0.49 0.04 12 1 -0.05 0.50 -0.04 0.07 -0.63 0.06 -0.05 0.49 -0.04 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.02 0.01 -0.01 0.03 0.01 -0.01 0.01 0.00 -0.01 15 1 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.00 -0.01 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.02 0.01 0.01 0.03 -0.01 -0.01 -0.01 0.00 0.01 18 1 0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 0.01 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 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 61 62 63 A A A Frequencies -- 3185.8080 3290.9059 3307.6444 Red. masses -- 1.0972 1.0899 1.1012 Frc consts -- 6.5611 6.9545 7.0986 IR Inten -- 30.7683 0.0858 1.5880 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.32 -0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.32 0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.02 0.04 -0.05 0.02 0.04 -0.05 8 1 0.00 0.00 0.00 -0.18 -0.43 0.53 -0.18 -0.43 0.53 9 6 0.00 0.00 0.00 -0.02 0.04 0.05 0.02 -0.04 -0.05 10 1 0.00 0.00 0.00 0.18 -0.43 -0.53 -0.18 0.43 0.53 11 1 0.03 0.30 0.02 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.03 -0.30 0.02 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.01 0.00 -0.01 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 1 0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 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 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 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 -- 944.861461782.017321902.34644 X 0.99987 0.00000 -0.01599 Y 0.00000 1.00000 0.00003 Z 0.01599 -0.00003 0.99987 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09167 0.04860 0.04553 Rotational constants (GHZ): 1.91006 1.01275 0.94869 1 imaginary frequencies ignored. Zero-point vibrational energy 509190.0 (Joules/Mol) 121.69933 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 141.76 177.50 194.44 249.00 287.90 (Kelvin) 351.43 400.52 531.86 730.64 776.19 853.07 856.99 1017.78 1072.97 1126.42 1168.28 1201.27 1208.83 1231.09 1260.11 1330.58 1364.93 1383.92 1384.81 1448.95 1456.18 1470.77 1515.94 1541.13 1575.90 1599.13 1666.38 1704.29 1704.64 1735.44 1738.23 1778.76 1868.82 1880.89 1897.33 1973.07 2019.23 2091.72 2107.16 2133.43 2188.59 2216.12 2243.89 2277.65 2304.50 4341.39 4346.40 4368.61 4404.41 4415.77 4442.05 4537.16 4545.45 4563.63 4583.66 4734.87 4758.96 Zero-point correction= 0.193940 (Hartree/Particle) Thermal correction to Energy= 0.203260 Thermal correction to Enthalpy= 0.204204 Thermal correction to Gibbs Free Energy= 0.159506 Sum of electronic and zero-point Energies= -500.294729 Sum of electronic and thermal Energies= -500.285409 Sum of electronic and thermal Enthalpies= -500.284465 Sum of electronic and thermal Free Energies= -500.329163 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.548 36.599 94.076 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.550 Vibrational 125.770 30.638 23.558 Vibration 1 0.604 1.950 3.483 Vibration 2 0.610 1.930 3.047 Vibration 3 0.613 1.918 2.872 Vibration 4 0.627 1.876 2.402 Vibration 5 0.638 1.840 2.132 Vibration 6 0.660 1.772 1.772 Vibration 7 0.679 1.714 1.544 Vibration 8 0.742 1.535 1.081 Vibration 9 0.863 1.233 0.639 Vibration 10 0.895 1.163 0.566 Vibration 11 0.950 1.047 0.462 Vibration 12 0.953 1.041 0.457 Q Log10(Q) Ln(Q) Total Bot 0.429054D-73 -73.367488 -168.934885 Total V=0 0.689661D+16 15.838636 36.469807 Vib (Bot) 0.908450D-87 -87.041699 -200.420918 Vib (Bot) 1 0.208347D+01 0.318788 0.734036 Vib (Bot) 2 0.165514D+01 0.218835 0.503886 Vib (Bot) 3 0.150654D+01 0.177979 0.409813 Vib (Bot) 4 0.116328D+01 0.065683 0.151241 Vib (Bot) 5 0.996434D+00 -0.001551 -0.003572 Vib (Bot) 6 0.801187D+00 -0.096266 -0.221661 Vib (Bot) 7 0.691253D+00 -0.160363 -0.369249 Vib (Bot) 8 0.492612D+00 -0.307495 -0.708033 Vib (Bot) 9 0.321389D+00 -0.492969 -1.135104 Vib (Bot) 10 0.293826D+00 -0.531909 -1.224766 Vib (Bot) 11 0.253674D+00 -0.595724 -1.371706 Vib (Bot) 12 0.251811D+00 -0.598925 -1.379077 Vib (V=0) 0.146024D+03 2.164425 4.983773 Vib (V=0) 1 0.264263D+01 0.422036 0.971774 Vib (V=0) 2 0.222901D+01 0.348113 0.801560 Vib (V=0) 3 0.208734D+01 0.319593 0.735891 Vib (V=0) 4 0.176618D+01 0.247035 0.568819 Vib (V=0) 5 0.161485D+01 0.208131 0.479239 Vib (V=0) 6 0.144440D+01 0.159689 0.367697 Vib (V=0) 7 0.135313D+01 0.131340 0.302421 Vib (V=0) 8 0.120190D+01 0.079869 0.183905 Vib (V=0) 9 0.109438D+01 0.039169 0.090190 Vib (V=0) 10 0.107994D+01 0.033401 0.076908 Vib (V=0) 11 0.106067D+01 0.025580 0.058900 Vib (V=0) 12 0.105983D+01 0.025236 0.058108 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.640665D+06 5.806631 13.370263 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004157 0.000001819 0.000005270 2 6 0.000003091 -0.000004449 -0.000001760 3 6 -0.000004966 -0.000000275 0.000000749 4 6 0.000004129 0.000000594 -0.000001673 5 1 -0.000000847 -0.000000082 -0.000000790 6 1 -0.000000585 0.000000341 -0.000000317 7 6 -0.000002554 0.000002005 -0.000001939 8 1 0.000001336 -0.000000717 0.000000981 9 6 0.000009033 -0.000003400 0.000001020 10 1 0.000000479 -0.000000723 -0.000000784 11 1 0.000001542 -0.000000179 -0.000001347 12 1 -0.000001382 -0.000000324 -0.000001728 13 6 0.000000581 -0.000000018 0.000004135 14 1 0.000000696 -0.000001137 -0.000002312 15 1 -0.000001451 -0.000000320 0.000001361 16 6 -0.000000149 0.000001334 -0.000001317 17 1 -0.000000399 0.000000957 0.000002771 18 1 0.000001346 0.000000585 -0.000000233 19 6 -0.000002283 0.000001467 -0.000000421 20 1 -0.000000244 0.000000553 -0.000001974 21 1 0.000000383 0.000000634 -0.000000217 22 8 -0.000001169 0.000002881 0.000002276 23 8 -0.000002430 -0.000001546 -0.000001753 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009033 RMS 0.000002195 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000004978 RMS 0.000000897 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03190 0.00087 0.00111 0.00176 0.00430 Eigenvalues --- 0.00508 0.01274 0.01368 0.01441 0.01594 Eigenvalues --- 0.01688 0.01857 0.02067 0.02137 0.02234 Eigenvalues --- 0.02574 0.02661 0.03099 0.03272 0.03677 Eigenvalues --- 0.03991 0.04145 0.04595 0.04650 0.04939 Eigenvalues --- 0.05186 0.05246 0.05743 0.05913 0.06425 Eigenvalues --- 0.06813 0.07163 0.08898 0.09283 0.11253 Eigenvalues --- 0.11861 0.12445 0.12617 0.15481 0.16307 Eigenvalues --- 0.18369 0.18745 0.23372 0.24269 0.26917 Eigenvalues --- 0.27588 0.29672 0.30155 0.30786 0.32287 Eigenvalues --- 0.32448 0.32888 0.34623 0.35303 0.35333 Eigenvalues --- 0.35475 0.35567 0.36577 0.38194 0.38371 Eigenvalues --- 0.41332 0.41741 0.43946 Eigenvectors required to have negative eigenvalues: R8 R4 D60 D58 D67 1 0.56541 0.56535 0.16959 -0.16958 -0.14496 D63 D54 D56 R13 D33 1 0.14494 0.11839 -0.11836 -0.11436 0.11054 Angle between quadratic step and forces= 74.62 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00009284 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62031 0.00000 0.00000 -0.00001 -0.00001 2.62029 R2 2.66027 0.00000 0.00000 0.00000 0.00000 2.66027 R3 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R4 4.37608 0.00000 0.00000 -0.00017 -0.00017 4.37590 R5 2.05805 0.00000 0.00000 0.00000 0.00000 2.05804 R6 2.86316 0.00000 0.00000 0.00000 0.00000 2.86316 R7 2.62030 0.00000 0.00000 0.00000 0.00000 2.62029 R8 4.37567 0.00000 0.00000 0.00021 0.00021 4.37589 R9 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R10 2.86317 0.00000 0.00000 0.00000 0.00000 2.86316 R11 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R12 2.03575 0.00000 0.00000 0.00000 0.00000 2.03574 R13 2.62525 0.00000 0.00000 0.00000 0.00000 2.62525 R14 2.63220 0.00000 0.00000 0.00001 0.00001 2.63220 R15 2.03575 0.00000 0.00000 0.00000 0.00000 2.03574 R16 2.63220 0.00000 0.00000 0.00001 0.00001 2.63220 R17 2.07029 0.00000 0.00000 0.00000 0.00000 2.07028 R18 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R19 2.94453 0.00000 0.00000 0.00001 0.00001 2.94454 R20 4.44124 0.00000 0.00000 -0.00008 -0.00008 4.44116 R21 2.07028 0.00000 0.00000 0.00000 0.00000 2.07028 R22 2.07659 0.00000 0.00000 0.00000 0.00000 2.07660 R23 4.44077 0.00000 0.00000 0.00039 0.00039 4.44116 R24 2.07618 0.00000 0.00000 0.00000 0.00000 2.07618 R25 2.07491 0.00000 0.00000 0.00000 0.00000 2.07491 R26 2.69180 0.00000 0.00000 -0.00001 -0.00001 2.69179 R27 2.69178 0.00000 0.00000 0.00001 0.00001 2.69179 A1 2.06742 0.00000 0.00000 -0.00001 -0.00001 2.06741 A2 2.09938 0.00000 0.00000 0.00000 0.00000 2.09938 A3 2.09054 0.00000 0.00000 -0.00001 -0.00001 2.09053 A4 1.72733 0.00000 0.00000 0.00000 0.00000 1.72733 A5 2.08081 0.00000 0.00000 0.00000 0.00000 2.08081 A6 2.09881 0.00000 0.00000 -0.00003 -0.00003 2.09878 A7 1.73932 0.00000 0.00000 -0.00009 -0.00009 1.73924 A8 1.63566 0.00000 0.00000 0.00012 0.00012 1.63578 A9 2.01643 0.00000 0.00000 0.00001 0.00001 2.01644 A10 1.72739 0.00000 0.00000 -0.00005 -0.00005 1.72734 A11 2.08083 0.00000 0.00000 -0.00002 -0.00002 2.08081 A12 2.09873 0.00000 0.00000 0.00004 0.00004 2.09878 A13 1.73921 0.00000 0.00000 0.00003 0.00003 1.73924 A14 1.63585 0.00000 0.00000 -0.00007 -0.00007 1.63579 A15 2.01642 0.00000 0.00000 0.00002 0.00002 2.01644 A16 2.06740 0.00000 0.00000 0.00001 0.00001 2.06741 A17 2.09054 0.00000 0.00000 -0.00001 -0.00001 2.09053 A18 2.09939 0.00000 0.00000 -0.00001 -0.00001 2.09938 A19 1.54415 0.00000 0.00000 -0.00002 -0.00002 1.54413 A20 1.86428 0.00000 0.00000 0.00002 0.00002 1.86429 A21 1.86556 0.00000 0.00000 0.00001 0.00001 1.86557 A22 2.21855 0.00000 0.00000 -0.00001 -0.00001 2.21853 A23 1.99453 0.00000 0.00000 0.00000 0.00000 1.99452 A24 1.90227 0.00000 0.00000 0.00001 0.00001 1.90228 A25 1.86432 0.00000 0.00000 -0.00002 -0.00002 1.86430 A26 1.54419 0.00000 0.00000 -0.00006 -0.00006 1.54414 A27 1.86551 0.00000 0.00000 0.00006 0.00006 1.86557 A28 2.21851 0.00000 0.00000 0.00002 0.00002 2.21853 A29 1.90229 0.00000 0.00000 -0.00001 -0.00001 1.90228 A30 1.99452 0.00000 0.00000 0.00000 0.00000 1.99452 A31 1.91103 0.00000 0.00000 -0.00004 -0.00004 1.91100 A32 1.87943 0.00000 0.00000 0.00004 0.00004 1.87947 A33 1.96753 0.00000 0.00000 -0.00001 -0.00001 1.96752 A34 1.84428 0.00000 0.00000 -0.00001 -0.00001 1.84427 A35 1.94891 0.00000 0.00000 0.00002 0.00002 1.94893 A36 1.90728 0.00000 0.00000 0.00001 0.00001 1.90728 A37 2.15557 0.00000 0.00000 0.00010 0.00010 2.15568 A38 1.96751 0.00000 0.00000 0.00001 0.00001 1.96752 A39 1.91096 0.00000 0.00000 0.00004 0.00004 1.91100 A40 1.87951 0.00000 0.00000 -0.00004 -0.00004 1.87947 A41 1.94893 0.00000 0.00000 0.00000 0.00000 1.94893 A42 1.90729 0.00000 0.00000 -0.00001 -0.00001 1.90728 A43 1.84427 0.00000 0.00000 0.00000 0.00000 1.84427 A44 2.15582 0.00000 0.00000 -0.00014 -0.00014 2.15568 A45 1.92092 0.00000 0.00000 0.00000 0.00000 1.92092 A46 1.91789 0.00000 0.00000 -0.00001 -0.00001 1.91789 A47 1.91789 0.00000 0.00000 0.00000 0.00000 1.91789 A48 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A49 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A50 1.87432 0.00000 0.00000 0.00000 0.00000 1.87432 A51 1.05556 0.00000 0.00000 -0.00003 -0.00003 1.05553 A52 1.82402 0.00000 0.00000 -0.00003 -0.00003 1.82398 A53 1.82386 0.00000 0.00000 0.00012 0.00012 1.82398 A54 1.86545 0.00000 0.00000 -0.00001 -0.00001 1.86544 A55 1.86544 0.00000 0.00000 0.00000 0.00000 1.86544 D1 -1.13874 0.00000 0.00000 -0.00009 -0.00009 -1.13883 D2 -2.99630 0.00000 0.00000 0.00001 0.00001 -2.99629 D3 0.60088 0.00000 0.00000 0.00005 0.00005 0.60092 D4 1.76008 0.00000 0.00000 -0.00015 -0.00015 1.75993 D5 -0.09749 0.00000 0.00000 -0.00005 -0.00005 -0.09753 D6 -2.78349 0.00000 0.00000 -0.00001 -0.00001 -2.78350 D7 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D8 2.90004 0.00000 0.00000 -0.00002 -0.00002 2.90002 D9 -2.90010 0.00000 0.00000 0.00008 0.00008 -2.90002 D10 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D11 -1.25628 0.00000 0.00000 0.00006 0.00006 -1.25622 D12 0.98647 0.00000 0.00000 0.00005 0.00005 0.98652 D13 3.02073 0.00000 0.00000 0.00007 0.00007 3.02080 D14 0.87098 0.00000 0.00000 0.00004 0.00004 0.87102 D15 3.11373 0.00000 0.00000 0.00003 0.00003 3.11376 D16 -1.13520 0.00000 0.00000 0.00005 0.00005 -1.13514 D17 2.90764 0.00000 0.00000 0.00007 0.00007 2.90771 D18 -1.13279 0.00000 0.00000 0.00005 0.00005 -1.13274 D19 0.90147 0.00000 0.00000 0.00008 0.00008 0.90154 D20 -0.56900 0.00000 0.00000 -0.00021 -0.00021 -0.56920 D21 -2.74980 0.00000 0.00000 -0.00023 -0.00023 -2.75003 D22 1.53621 0.00000 0.00000 -0.00024 -0.00024 1.53598 D23 1.22232 0.00000 0.00000 -0.00014 -0.00014 1.22219 D24 -0.95847 0.00000 0.00000 -0.00016 -0.00016 -0.95864 D25 -2.95565 0.00000 0.00000 -0.00016 -0.00016 -2.95581 D26 3.01217 0.00000 0.00000 -0.00017 -0.00017 3.01200 D27 0.83137 0.00000 0.00000 -0.00020 -0.00020 0.83118 D28 -1.16580 0.00000 0.00000 -0.00020 -0.00020 -1.16600 D29 1.13888 0.00000 0.00000 -0.00005 -0.00005 1.13883 D30 -1.75992 0.00000 0.00000 -0.00001 -0.00001 -1.75993 D31 2.99635 0.00000 0.00000 -0.00005 -0.00005 2.99630 D32 0.09755 0.00000 0.00000 -0.00001 -0.00001 0.09754 D33 -0.60098 0.00000 0.00000 0.00005 0.00005 -0.60093 D34 2.78340 0.00000 0.00000 0.00009 0.00009 2.78350 D35 -0.98654 0.00000 0.00000 0.00002 0.00002 -0.98652 D36 1.25619 0.00000 0.00000 0.00002 0.00002 1.25621 D37 -3.02082 0.00000 0.00000 0.00001 0.00001 -3.02080 D38 -3.11381 0.00000 0.00000 0.00005 0.00005 -3.11376 D39 -0.87107 0.00000 0.00000 0.00005 0.00005 -0.87103 D40 1.13510 0.00000 0.00000 0.00004 0.00004 1.13514 D41 1.13270 0.00000 0.00000 0.00004 0.00004 1.13274 D42 -2.90775 0.00000 0.00000 0.00004 0.00004 -2.90771 D43 -0.90158 0.00000 0.00000 0.00003 0.00003 -0.90154 D44 2.75027 0.00000 0.00000 -0.00023 -0.00023 2.75004 D45 -1.53573 0.00000 0.00000 -0.00024 -0.00024 -1.53597 D46 0.56943 0.00000 0.00000 -0.00021 -0.00021 0.56921 D47 0.95877 0.00000 0.00000 -0.00013 -0.00013 0.95864 D48 2.95596 0.00000 0.00000 -0.00014 -0.00014 2.95582 D49 -1.22207 0.00000 0.00000 -0.00012 -0.00012 -1.22219 D50 -0.83104 0.00000 0.00000 -0.00014 -0.00014 -0.83118 D51 1.16615 0.00000 0.00000 -0.00014 -0.00014 1.16600 D52 -3.01188 0.00000 0.00000 -0.00012 -0.00012 -3.01200 D53 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D54 -1.76585 0.00000 0.00000 0.00006 0.00006 -1.76579 D55 2.00973 0.00000 0.00000 0.00003 0.00003 2.00976 D56 1.76582 0.00000 0.00000 -0.00004 -0.00004 1.76578 D57 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D58 -2.50766 0.00000 0.00000 0.00002 0.00002 -2.50765 D59 -2.00971 0.00000 0.00000 -0.00004 -0.00004 -2.00976 D60 2.50761 0.00000 0.00000 0.00004 0.00004 2.50764 D61 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D62 -1.91000 0.00000 0.00000 -0.00001 -0.00001 -1.91001 D63 2.69579 0.00000 0.00000 0.00001 0.00001 2.69580 D64 0.09890 0.00000 0.00000 0.00002 0.00002 0.09892 D65 1.91004 0.00000 0.00000 -0.00003 -0.00003 1.91001 D66 -0.09889 0.00000 0.00000 -0.00003 -0.00003 -0.09893 D67 -2.69573 0.00000 0.00000 -0.00006 -0.00006 -2.69579 D68 -1.77111 0.00000 0.00000 -0.00013 -0.00013 -1.77124 D69 2.49239 0.00000 0.00000 -0.00015 -0.00015 2.49224 D70 0.42048 0.00000 0.00000 -0.00016 -0.00016 0.42032 D71 -0.00027 0.00000 0.00000 0.00027 0.00027 0.00000 D72 2.15967 0.00000 0.00000 0.00032 0.00032 2.15999 D73 -2.08950 0.00000 0.00000 0.00032 0.00032 -2.08919 D74 -2.16031 0.00000 0.00000 0.00032 0.00032 -2.16000 D75 -0.00037 0.00000 0.00000 0.00037 0.00037 0.00000 D76 2.03364 0.00000 0.00000 0.00036 0.00036 2.03401 D77 2.08887 0.00000 0.00000 0.00031 0.00031 2.08918 D78 -2.03438 0.00000 0.00000 0.00036 0.00036 -2.03402 D79 -0.00037 0.00000 0.00000 0.00036 0.00036 0.00000 D80 -0.45446 0.00000 0.00000 0.00003 0.00003 -0.45443 D81 1.26758 0.00000 0.00000 0.00018 0.00018 1.26777 D82 1.77152 0.00000 0.00000 -0.00027 -0.00027 1.77124 D83 -0.42001 0.00000 0.00000 -0.00031 -0.00031 -0.42031 D84 -2.49193 0.00000 0.00000 -0.00030 -0.00030 -2.49223 D85 0.45426 0.00000 0.00000 0.00017 0.00017 0.45443 D86 -1.26806 0.00000 0.00000 0.00028 0.00028 -1.26777 D87 2.59452 0.00000 0.00000 0.00000 0.00000 2.59452 D88 -2.59451 0.00000 0.00000 -0.00001 -0.00001 -2.59452 D89 -1.57647 0.00000 0.00000 0.00001 0.00001 -1.57646 D90 -0.48231 0.00000 0.00000 -0.00001 -0.00001 -0.48232 D91 0.48231 0.00000 0.00000 0.00000 0.00000 0.48232 D92 1.57647 0.00000 0.00000 -0.00001 -0.00001 1.57646 D93 1.92724 0.00000 0.00000 -0.00004 -0.00004 1.92720 D94 -2.24087 0.00000 0.00000 -0.00004 -0.00004 -2.24092 D95 -0.15835 0.00000 0.00000 -0.00004 -0.00004 -0.15839 D96 -1.92725 0.00000 0.00000 0.00005 0.00005 -1.92720 D97 2.24087 0.00000 0.00000 0.00005 0.00005 2.24092 D98 0.15835 0.00000 0.00000 0.00004 0.00004 0.15839 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000506 0.001800 YES RMS Displacement 0.000093 0.001200 YES Predicted change in Energy=-2.536413D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3866 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4078 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0883 -DE/DX = 0.0 ! ! R4 R(2,7) 2.3157 -DE/DX = 0.0 ! ! R5 R(2,12) 1.0891 -DE/DX = 0.0 ! ! R6 R(2,16) 1.5151 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3866 -DE/DX = 0.0 ! ! R8 R(3,9) 2.3155 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0891 -DE/DX = 0.0 ! ! R10 R(3,13) 1.5151 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0883 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0773 -DE/DX = 0.0 ! ! R13 R(7,9) 1.3892 -DE/DX = 0.0 ! ! R14 R(7,22) 1.3929 -DE/DX = 0.0 ! ! R15 R(9,10) 1.0773 -DE/DX = 0.0 ! ! R16 R(9,23) 1.3929 -DE/DX = 0.0 ! ! R17 R(13,14) 1.0955 -DE/DX = 0.0 ! ! R18 R(13,15) 1.0989 -DE/DX = 0.0 ! ! R19 R(13,16) 1.5582 -DE/DX = 0.0 ! ! R20 R(14,20) 2.3502 -DE/DX = 0.0 ! ! R21 R(16,17) 1.0955 -DE/DX = 0.0 ! ! R22 R(16,18) 1.0989 -DE/DX = 0.0 ! ! R23 R(17,20) 2.35 -DE/DX = 0.0 ! ! R24 R(19,20) 1.0987 -DE/DX = 0.0 ! ! R25 R(19,21) 1.098 -DE/DX = 0.0 ! ! R26 R(19,22) 1.4244 -DE/DX = 0.0 ! ! R27 R(19,23) 1.4244 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.4544 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.2856 -DE/DX = 0.0 ! ! A3 A(4,1,5) 119.7792 -DE/DX = 0.0 ! ! A4 A(1,2,7) 98.9689 -DE/DX = 0.0 ! ! A5 A(1,2,12) 119.2217 -DE/DX = 0.0 ! ! A6 A(1,2,16) 120.2528 -DE/DX = 0.0 ! ! A7 A(7,2,12) 99.6559 -DE/DX = 0.0 ! ! A8 A(7,2,16) 93.7165 -DE/DX = 0.0 ! ! A9 A(12,2,16) 115.5329 -DE/DX = 0.0 ! ! A10 A(4,3,9) 98.9723 -DE/DX = 0.0 ! ! A11 A(4,3,11) 119.2229 -DE/DX = 0.0 ! ! A12 A(4,3,13) 120.2485 -DE/DX = 0.0 ! ! A13 A(9,3,11) 99.6491 -DE/DX = 0.0 ! ! A14 A(9,3,13) 93.7276 -DE/DX = 0.0 ! ! A15 A(11,3,13) 115.5325 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.4535 -DE/DX = 0.0 ! ! A17 A(1,4,6) 119.7791 -DE/DX = 0.0 ! ! A18 A(3,4,6) 120.2863 -DE/DX = 0.0 ! ! A19 A(2,7,8) 88.4734 -DE/DX = 0.0 ! ! A20 A(2,7,9) 106.8152 -DE/DX = 0.0 ! ! A21 A(2,7,22) 106.8889 -DE/DX = 0.0 ! ! A22 A(8,7,9) 127.1133 -DE/DX = 0.0 ! ! A23 A(8,7,22) 114.2779 -DE/DX = 0.0 ! ! A24 A(9,7,22) 108.9919 -DE/DX = 0.0 ! ! A25 A(3,9,7) 106.8175 -DE/DX = 0.0 ! ! A26 A(3,9,10) 88.4757 -DE/DX = 0.0 ! ! A27 A(3,9,23) 106.8861 -DE/DX = 0.0 ! ! A28 A(7,9,10) 127.1112 -DE/DX = 0.0 ! ! A29 A(7,9,23) 108.993 -DE/DX = 0.0 ! ! A30 A(10,9,23) 114.2774 -DE/DX = 0.0 ! ! A31 A(3,13,14) 109.4941 -DE/DX = 0.0 ! ! A32 A(3,13,15) 107.6833 -DE/DX = 0.0 ! ! A33 A(3,13,16) 112.7312 -DE/DX = 0.0 ! ! A34 A(14,13,15) 105.6695 -DE/DX = 0.0 ! ! A35 A(14,13,16) 111.6644 -DE/DX = 0.0 ! ! A36 A(15,13,16) 109.2788 -DE/DX = 0.0 ! ! A37 A(13,14,20) 123.5053 -DE/DX = 0.0 ! ! A38 A(2,16,13) 112.7299 -DE/DX = 0.0 ! ! A39 A(2,16,17) 109.4899 -DE/DX = 0.0 ! ! A40 A(2,16,18) 107.6878 -DE/DX = 0.0 ! ! A41 A(13,16,17) 111.6655 -DE/DX = 0.0 ! ! A42 A(13,16,18) 109.2795 -DE/DX = 0.0 ! ! A43 A(17,16,18) 105.6689 -DE/DX = 0.0 ! ! A44 A(16,17,20) 123.5194 -DE/DX = 0.0 ! ! A45 A(20,19,21) 110.0604 -DE/DX = 0.0 ! ! A46 A(20,19,22) 109.8871 -DE/DX = 0.0 ! ! A47 A(20,19,23) 109.8869 -DE/DX = 0.0 ! ! A48 A(21,19,22) 109.7872 -DE/DX = 0.0 ! ! A49 A(21,19,23) 109.7874 -DE/DX = 0.0 ! ! A50 A(22,19,23) 107.3904 -DE/DX = 0.0 ! ! A51 A(14,20,17) 60.4792 -DE/DX = 0.0 ! ! A52 A(14,20,19) 104.5086 -DE/DX = 0.0 ! ! A53 A(17,20,19) 104.4994 -DE/DX = 0.0 ! ! A54 A(7,22,19) 106.8825 -DE/DX = 0.0 ! ! A55 A(9,23,19) 106.8821 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -65.245 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -171.6756 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 34.4277 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 100.845 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) -5.5856 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -159.4823 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -0.0011 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 166.1602 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -166.1634 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) -0.0021 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) -71.9795 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) 56.5205 -DE/DX = 0.0 ! ! D13 D(1,2,7,22) 173.0749 -DE/DX = 0.0 ! ! D14 D(12,2,7,8) 49.9036 -DE/DX = 0.0 ! ! D15 D(12,2,7,9) 178.4036 -DE/DX = 0.0 ! ! D16 D(12,2,7,22) -65.042 -DE/DX = 0.0 ! ! D17 D(16,2,7,8) 166.5957 -DE/DX = 0.0 ! ! D18 D(16,2,7,9) -64.9043 -DE/DX = 0.0 ! ! D19 D(16,2,7,22) 51.6502 -DE/DX = 0.0 ! ! D20 D(1,2,16,13) -32.6012 -DE/DX = 0.0 ! ! D21 D(1,2,16,17) -157.5517 -DE/DX = 0.0 ! ! D22 D(1,2,16,18) 88.0186 -DE/DX = 0.0 ! ! D23 D(7,2,16,13) 70.034 -DE/DX = 0.0 ! ! D24 D(7,2,16,17) -54.9166 -DE/DX = 0.0 ! ! D25 D(7,2,16,18) -169.3463 -DE/DX = 0.0 ! ! D26 D(12,2,16,13) 172.5847 -DE/DX = 0.0 ! ! D27 D(12,2,16,17) 47.6342 -DE/DX = 0.0 ! ! D28 D(12,2,16,18) -66.7955 -DE/DX = 0.0 ! ! D29 D(9,3,4,1) 65.2531 -DE/DX = 0.0 ! ! D30 D(9,3,4,6) -100.8358 -DE/DX = 0.0 ! ! D31 D(11,3,4,1) 171.6782 -DE/DX = 0.0 ! ! D32 D(11,3,4,6) 5.5892 -DE/DX = 0.0 ! ! D33 D(13,3,4,1) -34.4337 -DE/DX = 0.0 ! ! D34 D(13,3,4,6) 159.4773 -DE/DX = 0.0 ! ! D35 D(4,3,9,7) -56.5245 -DE/DX = 0.0 ! ! D36 D(4,3,9,10) 71.9746 -DE/DX = 0.0 ! ! D37 D(4,3,9,23) -173.08 -DE/DX = 0.0 ! ! D38 D(11,3,9,7) -178.4079 -DE/DX = 0.0 ! ! D39 D(11,3,9,10) -49.9088 -DE/DX = 0.0 ! ! D40 D(11,3,9,23) 65.0366 -DE/DX = 0.0 ! ! D41 D(13,3,9,7) 64.899 -DE/DX = 0.0 ! ! D42 D(13,3,9,10) -166.602 -DE/DX = 0.0 ! ! D43 D(13,3,9,23) -51.6565 -DE/DX = 0.0 ! ! D44 D(4,3,13,14) 157.5788 -DE/DX = 0.0 ! ! D45 D(4,3,13,15) -87.991 -DE/DX = 0.0 ! ! D46 D(4,3,13,16) 32.6257 -DE/DX = 0.0 ! ! D47 D(9,3,13,14) 54.9337 -DE/DX = 0.0 ! ! D48 D(9,3,13,15) 169.3639 -DE/DX = 0.0 ! ! D49 D(9,3,13,16) -70.0194 -DE/DX = 0.0 ! ! D50 D(11,3,13,14) -47.615 -DE/DX = 0.0 ! ! D51 D(11,3,13,15) 66.8152 -DE/DX = 0.0 ! ! D52 D(11,3,13,16) -172.5681 -DE/DX = 0.0 ! ! D53 D(2,7,9,3) 0.0012 -DE/DX = 0.0 ! ! D54 D(2,7,9,10) -101.1755 -DE/DX = 0.0 ! ! D55 D(2,7,9,23) 115.1488 -DE/DX = 0.0 ! ! D56 D(8,7,9,3) 101.1739 -DE/DX = 0.0 ! ! D57 D(8,7,9,10) -0.0029 -DE/DX = 0.0 ! ! D58 D(8,7,9,23) -143.6786 -DE/DX = 0.0 ! ! D59 D(22,7,9,3) -115.148 -DE/DX = 0.0 ! ! D60 D(22,7,9,10) 143.6753 -DE/DX = 0.0 ! ! D61 D(22,7,9,23) -0.0004 -DE/DX = 0.0 ! ! D62 D(2,7,22,19) -109.4347 -DE/DX = 0.0 ! ! D63 D(8,7,22,19) 154.4574 -DE/DX = 0.0 ! ! D64 D(9,7,22,19) 5.6668 -DE/DX = 0.0 ! ! D65 D(3,9,23,19) 109.437 -DE/DX = 0.0 ! ! D66 D(7,9,23,19) -5.6662 -DE/DX = 0.0 ! ! D67 D(10,9,23,19) -154.454 -DE/DX = 0.0 ! ! D68 D(3,13,14,20) -101.4769 -DE/DX = 0.0 ! ! D69 D(15,13,14,20) 142.8035 -DE/DX = 0.0 ! ! D70 D(16,13,14,20) 24.0919 -DE/DX = 0.0 ! ! D71 D(3,13,16,2) -0.0156 -DE/DX = 0.0 ! ! D72 D(3,13,16,17) 123.7399 -DE/DX = 0.0 ! ! D73 D(3,13,16,18) -119.7198 -DE/DX = 0.0 ! ! D74 D(14,13,16,2) -123.7767 -DE/DX = 0.0 ! ! D75 D(14,13,16,17) -0.0212 -DE/DX = 0.0 ! ! D76 D(14,13,16,18) 116.5192 -DE/DX = 0.0 ! ! D77 D(15,13,16,2) 119.6832 -DE/DX = 0.0 ! ! D78 D(15,13,16,17) -116.5613 -DE/DX = 0.0 ! ! D79 D(15,13,16,18) -0.021 -DE/DX = 0.0 ! ! D80 D(13,14,20,17) -26.0384 -DE/DX = 0.0 ! ! D81 D(13,14,20,19) 72.6271 -DE/DX = 0.0 ! ! D82 D(2,16,17,20) 101.5004 -DE/DX = 0.0 ! ! D83 D(13,16,17,20) -24.0646 -DE/DX = 0.0 ! ! D84 D(18,16,17,20) -142.7771 -DE/DX = 0.0 ! ! D85 D(16,17,20,14) 26.0269 -DE/DX = 0.0 ! ! D86 D(16,17,20,19) -72.6542 -DE/DX = 0.0 ! ! D87 D(21,19,20,14) 148.6549 -DE/DX = 0.0 ! ! D88 D(21,19,20,17) -148.6544 -DE/DX = 0.0 ! ! D89 D(22,19,20,14) -90.3248 -DE/DX = 0.0 ! ! D90 D(22,19,20,17) -27.6341 -DE/DX = 0.0 ! ! D91 D(23,19,20,14) 27.6345 -DE/DX = 0.0 ! ! D92 D(23,19,20,17) 90.3252 -DE/DX = 0.0 ! ! D93 D(20,19,22,7) 110.423 -DE/DX = 0.0 ! ! D94 D(21,19,22,7) -128.3926 -DE/DX = 0.0 ! ! D95 D(23,19,22,7) -9.0728 -DE/DX = 0.0 ! ! D96 D(20,19,23,9) -110.4234 -DE/DX = 0.0 ! ! D97 D(21,19,23,9) 128.3922 -DE/DX = 0.0 ! ! D98 D(22,19,23,9) 9.0725 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-271|Freq|RB3LYP|6-31G(d)|C9H12O2|PS4615|06- Feb-2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 1G(d) Freq||Title Card Required||0,1|C,2.1183006149,0.7046178808,-0.65 66623581|C,1.1758872284,1.3647050568,0.1171729984|C,1.1762579268,-1.36 43508311,0.1156063936|C,2.1184858922,-0.7031364038,-0.6574817454|H,2.6 838403535,1.2456459688,-1.4128683097|H,2.6841412899,-1.2431337247,-1.4 143385175|C,-0.7399961393,0.6949933723,-0.9979219777|H,-0.4602014034,1 .3455154262,-1.8097402821|C,-0.7396940175,-0.6942274658,-0.9986805693| H,-0.4596497851,-1.3437088819,-1.8112440827|H,1.0741333448,-2.44448223 41,0.020950059|H,1.0734803988,2.4449149094,0.0237152365|C,0.729493884, -0.7797217282,1.4400708748|H,-0.2532973443,-1.184570191,1.7054854615|H 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PHYSICIST MAKES PRECISE MEASUREMENTS ON IMPURE COMPOUNDS. A THEORETICAL PHYSICAL CHEMIST MAKES IMPRECISE MEASUREMENTS ON PURE COMPOUNDS. AN EXPERIMENTAL PHYSICAL CHEMIST MAKES IMPRECISE MEASUREMENTS ON IMPURE COMPOUNDS. Job cpu time: 0 days 0 hours 10 minutes 5.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 06 15:24:35 2018.