Gaussian 16 GINC-MILES GMALLOCI nadifloxacinopt 6-31G** ES64L-G16RevA.03 16-Oct-2021 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 46 46 (6D, 7F) 6-31G(d,p) RB3LYP 6-31G(d,p) FOpt #N B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) NoSymm Int=UltraFine Freq=NoRaman SCF=XQC Test 339.21270319999974 -1 1 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;6;7;2;3;4;5;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nF0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7089,2.8973,.3434;6.7862,-.6324,-.2047;-3.2953,2.4223,.2117;-5.5873,1.4101,-.586;-5.9717,-.6486,.333;2.7411,.3786,.0432;-1.8448,-1.3681,-.1965;.4733,-.5128,-.1133;-1.3311,-2.7495,-.2213;1.0453,-1.8939,-.291;.0225,-2.821,-.9329;-.9209,-.304,-.0749;1.3538,.5695,.0407;3.5212,1.0697,-.9938;3.43,.1149,1.3122;4.8403,.3447,-1.2441;4.7525,-.6065,1.0641;5.6172,.1366,.0521;-1.3913,1.0197,.0746;.8664,1.8641,.2011;-1.2828,-3.3174,1.2002;-3.2009,-1.0919,-.1848;-.5053,2.0943,.2124;-2.8538,1.2869,.086;-3.7569,.1186,-.062;-5.2165,.2192,-.0694;7.1856,-.8952,.6278;-2.0373,-3.3395,-.8055;1.8678,-1.7959,-.9995;1.2323,-2.2793,.7113;.3952,-3.8345,-.7843;-.1399,-2.4425,-1.9421;2.9335,.9948,-1.9088;3.7647,2.0487,-.5811;3.6689,1.0929,1.73;2.7864,-.5708,1.8634;4.5801,-.649,-1.6088;5.4444,1.0105,-1.8604;5.2971,-.5818,2.008;4.4991,-1.5625,.606;5.9632,1.0913,.4482;-1.2843,-4.4065,1.1566;-.3754,-2.9749,1.6976;-2.1543,-2.9749,1.7581;-3.907,-1.9164,-.2828;-.8834,3.11,.3285; g16 Output=mol.log NProcShared=52 Mem=8Gb Chk=mol #N B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) 1/7=10,18=20,19=15,26=6,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2201,71=1,72=1,74=-5,75=-5/1,2,3 4//1 5/5=2,6=8,8=3,13=1,38=5,53=1/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/7=10,18=20,19=15,26=6/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2205,71=1,72=1,74=-5,75=-5/1,2,3 4/5=5,16=3,69=1/1 5/5=2,6=8,8=3,13=1,38=5,53=1/2,8 7/30=1/1,2,3,16 1/7=10,18=20,19=15,26=6/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 nadifloxacin opt 6-31G** Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 2 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 13 14 14 14 15 15 15 16 16 16 17 17 17 18 19 19 20 21 21 21 22 22 23 24 25 20 18 27 24 26 26 13 14 15 9 12 22 10 12 13 11 21 28 11 29 30 31 32 19 20 16 33 34 17 35 36 18 37 38 18 39 40 41 23 24 23 42 43 44 25 45 46 25 26 1.3407 1.4226 0.96 1.2247 1.35 1.2187 1.4004 1.4702 1.4678 1.474 1.4145 1.384 1.5054 1.4103 1.4037 1.5309 1.5315 1.09 1.5224 1.09 1.09 1.09 1.09 1.4127 1.3926 1.5259 1.09 1.09 1.5268 1.09 1.09 1.5255 1.09 1.09 1.5245 1.09 1.09 1.09 1.3996 1.4868 1.3909 1.09 1.09 1.09 1.3377 1.09 1.09 1.4841 1.4631 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 18 13 13 14 9 9 12 10 10 12 7 7 7 11 11 21 8 8 8 11 11 29 9 9 9 10 10 31 7 7 8 6 6 8 6 6 6 16 16 33 6 6 6 17 17 35 14 14 14 18 18 37 15 15 15 18 18 39 2 2 2 16 16 17 12 12 23 1 1 13 9 9 9 42 42 43 7 7 25 19 19 20 3 3 19 22 22 24 4 4 5 2 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 14 15 15 12 22 22 12 13 13 11 21 28 21 28 28 11 29 30 29 30 30 10 31 32 31 32 32 8 19 19 8 20 20 16 33 34 33 34 34 17 35 36 35 36 36 18 37 38 37 38 38 18 39 40 39 40 40 16 17 41 17 41 41 23 24 24 13 23 23 42 43 44 43 44 44 25 45 45 20 46 46 19 25 25 24 26 26 5 25 25 109.471 117.407 119.4056 116.4373 118.6096 121.914 119.2853 120.9764 118.815 120.1973 111.0832 110.0527 106.886 112.72 107.366 108.4921 110.6827 106.3193 106.3193 106.719 106.7189 120.0001 111.6906 106.4044 106.4044 106.2009 106.2009 120.0004 122.1418 119.7686 118.0853 121.0979 118.2457 120.6558 110.5518 105.8847 105.8847 107.2008 107.2008 119.9997 110.5451 105.8463 105.8462 107.2407 107.2409 119.9998 111.4512 106.3596 106.3595 106.3494 106.3495 119.9998 111.6465 106.3391 106.3392 106.2855 106.2854 120.0002 109.8069 108.8098 106.1534 109.9798 110.5458 111.4553 121.269 119.785 118.946 120.577 119.4261 119.9968 109.4714 109.4713 109.4711 109.471 109.4712 109.4714 126.0589 118.8837 115.0574 119.7643 120.4231 119.8126 121.4682 121.3792 117.1526 117.9429 118.4502 123.6049 125.7508 109.6695 124.5797 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 27 27 27 14 14 15 15 13 13 13 15 15 15 13 13 13 14 14 14 12 12 12 22 22 22 9 9 22 22 9 9 12 12 12 12 12 13 13 13 10 10 13 13 10 10 12 12 7 7 7 21 21 21 28 28 28 7 7 7 11 11 11 28 28 28 8 8 8 29 29 29 30 30 30 7 7 8 8 6 6 8 8 6 6 6 33 33 33 34 34 34 6 6 6 35 35 35 36 36 36 14 14 14 37 37 37 38 38 38 15 15 15 39 39 39 40 40 40 12 12 24 24 12 12 23 23 1 1 13 13 7 7 45 45 3 3 19 19 22 22 24 24 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 20 20 20 20 22 22 22 22 24 24 24 24 25 25 25 25 18 18 18 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 9 9 9 9 9 9 12 12 12 12 22 22 22 22 10 10 10 10 10 10 12 12 12 12 13 13 13 13 11 11 11 11 11 11 11 11 11 21 21 21 21 21 21 21 21 21 11 11 11 11 11 11 11 11 11 19 19 19 19 20 20 20 20 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 23 23 23 23 24 24 24 24 23 23 23 23 25 25 25 25 25 25 25 25 26 26 26 26 16 17 41 8 20 8 20 16 33 34 16 33 34 17 35 36 17 35 36 11 21 28 11 21 28 8 19 8 19 25 45 25 45 11 29 30 11 29 30 7 19 7 19 6 20 6 20 10 31 32 10 31 32 10 31 32 42 43 44 42 43 44 42 43 44 9 31 32 9 31 32 9 31 32 23 24 23 24 1 23 1 23 18 37 38 18 37 38 18 37 38 18 39 40 18 39 40 18 39 40 2 17 41 2 17 41 2 17 41 2 16 41 2 16 41 2 16 41 20 46 20 46 3 25 3 25 19 46 19 46 24 26 24 26 22 26 22 26 4 5 4 5 -169.8419 -49.4215 70.6416 120.0041 -60.2654 -89.7799 89.9506 -155.9845 -40.196 88.2271 52.9151 168.7036 -62.8733 156.8269 -87.3623 41.0158 -52.6769 63.134 -168.488 -34.548 90.9993 -151.3772 150.5147 -83.9381 33.6854 6.5566 -174.2185 -178.3701 0.8548 174.6685 -5.3315 -0.2356 179.7644 21.8841 137.4112 -93.6429 -159.3393 -43.8123 85.1337 0.1555 -179.0819 -178.6042 2.1584 -0.5941 179.6818 178.1922 -1.5318 56.651 172.1255 -58.8234 -67.3929 48.0816 177.1327 173.186 -71.3396 57.7115 158.1991 -81.8011 38.1991 -77.1907 42.8091 162.8093 41.5756 161.5755 -78.4244 -49.5311 -165.1301 66.068 -164.8085 79.5925 -49.2095 65.7464 -49.8526 -178.6546 179.2837 -0.7627 -1.4602 178.4934 0.5017 -179.6074 -179.7665 0.1244 -53.2355 62.2669 -168.738 -168.1998 -52.6973 76.2978 61.7288 177.2312 -53.7737 52.9228 168.4375 -62.592 -62.0148 53.5 -177.5296 167.8603 -76.6249 52.3456 175.435 55.7262 -67.7715 59.9263 -59.7826 176.7198 -69.0563 171.2348 47.7372 -175.909 -55.5954 67.3694 68.5433 -171.143 -48.1783 -60.3613 59.9524 -177.0829 0.0952 -179.9045 -179.8588 0.1415 -179.8905 0.0883 0.0642 -179.957 -179.5168 0.4829 0.5911 -179.4092 -0.4505 -179.9487 179.5496 0.0513 -179.5164 -0.0461 0.5048 179.9751 -149.9853 30.0116 30.5469 -149.4562 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 46 1.00e+00 60 F Berny optimization. local minimum Step number 86 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00119 0.00146 0.00250 0.00270 0.00383 0.00591 0.00656 0.00690 0.00711 0.01028 0.01267 0.01413 0.01500 0.01606 0.01692 0.01732 0.01971 0.02015 0.02147 0.02160 0.02281 0.02316 0.02470 0.02757 0.03035 0.03376 0.03581 0.04072 0.04345 0.04371 0.04401 0.04516 0.04843 0.05065 0.05225 0.05387 0.05444 0.05623 0.05684 0.05898 0.05971 0.06150 0.06185 0.06376 0.07371 0.07913 0.08068 0.08082 0.08140 0.08771 0.08887 0.09023 0.09239 0.09317 0.11192 0.12211 0.12636 0.13320 0.13839 0.14831 0.15272 0.15563 0.15919 0.16009 0.16104 0.16215 0.16284 0.17283 0.18766 0.20463 0.20799 0.22969 0.23179 0.23562 0.23984 0.24824 0.24955 0.25145 0.25406 0.26501 0.27694 0.28310 0.28330 0.28628 0.28888 0.29417 0.29749 0.30243 0.31049 0.31351 0.32715 0.33031 0.33964 0.34574 0.34668 0.34731 0.34755 0.34786 0.34787 0.34795 0.34810 0.34812 0.34813 0.34814 0.34816 0.34820 0.34831 0.34849 0.34877 0.34951 0.35032 0.35042 0.35980 0.36399 0.38475 0.39650 0.40467 0.41242 0.42184 0.43117 0.44070 0.44668 0.45997 0.47473 0.48123 0.52177 0.54933 0.56000 0.56698 0.62273 0.90445 0.93624 -6.20601244e-13 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 2.57058 2.70070 1.82807 2.35269 2.37433 2.39219 2.68441 2.77683 2.77993 2.80515 2.63710 2.56766 2.85414 2.68240 2.65482 2.89201 2.89912 2.06686 2.89140 2.06614 2.07532 2.06725 2.07092 2.67080 2.66794 2.89561 2.06645 2.07968 2.89579 2.08851 2.06520 2.88558 2.07209 2.07051 2.89631 2.07336 2.07192 2.08495 2.65121 2.81590 2.59428 2.06807 2.06647 2.06674 2.59312 2.04964 2.04753 2.75005 2.91548 1.87622 2.06353 2.02010 1.96718 2.11845 2.07435 2.08904 2.09696 2.10006 2.08571 1.90122 1.93386 1.84394 1.98798 1.89645 1.89451 1.94549 1.89647 1.92248 1.94056 1.91383 1.84226 1.94235 1.90437 1.89807 1.92881 1.91613 1.87250 2.11229 2.05716 2.11342 2.08252 2.14302 2.05763 1.91287 1.89246 1.95599 1.92300 1.90627 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00003 -0.00003 -0.00003 -0.00003 2.57058 2.70070 1.82807 2.35269 2.37433 2.39219 2.68441 2.77683 2.77993 2.80515 2.63710 2.56766 2.85414 2.68240 2.65481 2.89201 2.89912 2.06686 2.89140 2.06614 2.07532 2.06725 2.07092 2.67080 2.66794 2.89561 2.06645 2.07968 2.89579 2.08851 2.06520 2.88558 2.07209 2.07051 2.89631 2.07336 2.07192 2.08495 2.65121 2.81590 2.59428 2.06807 2.06647 2.06674 2.59312 2.04964 2.04753 2.75005 2.91548 1.87622 2.06353 2.02010 1.96718 2.11845 2.07435 2.08904 2.09697 2.10006 2.08571 1.90122 1.93386 1.84394 1.98798 1.89645 1.89451 1.94549 1.89647 1.92248 1.94056 1.91383 1.84226 1.94235 1.90437 1.89807 1.92881 1.91614 1.87250 2.11229 2.05716 2.11342 2.08252 2.14302 2.05763 1.91287 1.89246 1.95599 1.92300 1.90627 1.87289 1.92538 1.93286 1.89996 1.91620 1.92231 1.86624 1.92997 1.91765 1.91579 1.90000 1.91724 1.88251 1.94118 1.91014 1.91228 1.92466 1.89349 1.88101 1.87918 1.95603 1.91749 1.92402 1.89123 1.89495 2.06976 2.14624 2.06718 2.07014 2.06671 2.14627 1.91828 1.95058 1.92916 1.89109 1.88839 1.88470 2.20810 2.02333 2.05175 2.09294 2.07456 2.11541 2.07997 2.20331 1.99987 2.06414 2.02360 2.19538 2.21341 2.05656 2.01292 3.10512 -1.05932 1.04891 2.39766 -0.73825 -1.47360 1.67367 -2.79829 -0.69853 1.36554 1.05211 -3.13131 -1.06724 2.80592 -1.35223 0.69475 -1.02587 1.09916 -3.13704 -0.61357 1.58648 -2.64815 2.58394 -1.49920 0.54936 0.10791 -3.06042 -3.09006 0.02479 3.08065 -0.06185 -0.00599 3.13470 0.37332 2.51775 -1.75525 -2.73586 -0.59143 1.41875 0.02484 -3.08915 3.13429 0.02030 -0.01815 3.11804 -3.12754 0.00865 0.99230 3.12529 -1.12062 -1.17613 0.95686 2.99414 2.99306 -1.15715 0.88014 3.10966 -1.07320 1.02642 -1.02275 1.07757 -3.10600 1.09233 -3.09054 -0.99091 -0.88459 -3.00338 1.21772 -3.00358 1.16081 -0.90128 1.24897 -0.86982 -2.93191 -3.14143 0.00399 -0.02660 3.11882 -0.05037 3.10338 3.09682 -0.03261 -1.00713 1.09063 -3.12517 -3.08819 -0.99043 1.07696 1.14189 -3.04354 -0.97615 0.95251 3.08343 -1.14079 -1.18235 0.94856 3.00753 3.05029 -1.10198 0.95699 3.09643 0.95783 -1.11365 0.98814 -1.15046 3.06125 -1.06957 3.07502 1.00354 -3.02435 -0.93160 1.13760 1.13636 -3.05407 -0.98486 -0.91994 1.17281 -3.04117 0.00349 -3.11319 3.14143 0.02475 3.08513 -0.04813 -0.05264 3.09729 -3.10283 0.01325 0.02663 -3.14048 -0.04193 3.08822 3.10058 -0.05246 -3.06835 0.08594 0.06422 -3.06468 -2.88921 0.22800 0.23996 -2.92603 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000075 0.000008 0.000015 0.000010 0.000060 0.000040 YES YES NO YES -3.048757e-12 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 2 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 13 14 14 14 15 15 15 16 16 16 17 17 17 18 19 19 20 21 21 21 22 22 23 24 25 20 18 27 24 26 26 13 14 15 9 12 22 10 12 13 11 21 28 11 29 30 31 32 19 20 16 33 34 17 35 36 18 37 38 18 39 40 41 23 24 23 42 43 44 25 45 46 25 26 1.3603 1.4291 0.9674 1.245 1.2564 1.2659 1.4205 1.4694 1.4711 1.4844 1.3955 1.3587 1.5103 1.4195 1.4049 1.5304 1.5341 1.0937 1.5301 1.0934 1.0982 1.0939 1.0959 1.4133 1.4118 1.5323 1.0935 1.1005 1.5324 1.1052 1.0929 1.527 1.0965 1.0957 1.5327 1.0972 1.0964 1.1033 1.403 1.4901 1.3728 1.0944 1.0935 1.0937 1.3722 1.0846 1.0835 1.4553 1.5428 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 18 13 13 14 9 9 12 10 10 12 7 7 7 11 11 21 8 8 8 11 11 29 9 9 9 10 10 31 7 7 8 6 6 8 6 6 6 16 16 33 6 6 6 17 17 35 14 14 14 18 18 37 15 15 15 18 18 39 2 2 2 16 16 17 12 12 23 1 1 13 9 9 9 42 42 43 7 7 25 19 19 20 3 3 19 22 22 24 4 4 5 2 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 14 15 15 12 22 22 12 13 13 11 21 28 21 28 28 11 29 30 29 30 30 10 31 32 31 32 32 8 19 19 8 20 20 16 33 34 33 34 34 17 35 36 35 36 36 18 37 38 37 38 38 18 39 40 39 40 40 16 17 41 17 41 41 23 24 24 13 23 23 42 43 44 43 44 44 25 45 45 20 46 46 19 25 25 24 26 26 5 25 25 107.4995 118.2318 115.7434 112.7111 121.3781 118.8516 119.6931 120.1472 120.3244 119.5025 108.932 110.8019 105.6501 113.903 108.6584 108.5472 111.4684 108.6595 110.1502 111.1861 109.6546 105.5536 111.2887 109.1123 108.7517 110.5125 109.7864 107.2864 121.0251 117.8667 121.0902 119.3196 122.7863 117.8934 109.5992 108.4302 112.0698 110.18 109.221 107.3088 110.3163 110.7446 108.8596 109.7903 110.1402 106.9276 110.5793 109.8733 109.7667 108.8618 109.8497 107.8599 111.2216 109.4428 109.5657 110.275 108.4892 107.7738 107.6692 112.0725 109.864 110.2382 108.3595 108.5725 118.5887 122.9705 118.4404 118.6102 118.4139 122.9724 109.9096 111.7602 110.5325 108.3513 108.1967 107.9855 126.5148 115.9283 117.5568 119.9168 118.8636 121.2038 119.1735 126.2405 114.584 118.2667 115.9438 125.7858 126.8193 117.832 115.3317 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 27 27 27 14 14 15 15 13 13 13 15 15 15 13 13 13 14 14 14 12 12 12 22 22 22 9 9 22 22 9 9 12 12 12 12 12 13 13 13 10 10 13 13 10 10 12 12 7 7 7 21 21 21 28 28 28 7 7 7 11 11 11 28 28 28 8 8 8 29 29 29 30 30 30 7 7 8 8 6 6 8 8 6 6 6 33 33 33 34 34 34 6 6 6 35 35 35 36 36 36 14 14 14 37 37 37 38 38 38 15 15 15 39 39 39 40 40 40 12 12 24 24 12 12 23 23 1 1 13 13 7 7 45 45 3 3 19 19 22 22 24 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 20 20 20 20 22 22 22 22 24 24 24 24 25 25 25 18 18 18 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 9 9 9 9 9 9 12 12 12 12 22 22 22 22 10 10 10 10 10 10 12 12 12 12 13 13 13 13 11 11 11 11 11 11 11 11 11 21 21 21 21 21 21 21 21 21 11 11 11 11 11 11 11 11 11 19 19 19 19 20 20 20 20 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 23 23 23 23 24 24 24 24 23 23 23 23 25 25 25 25 25 25 25 25 26 26 26 16 17 41 8 20 8 20 16 33 34 16 33 34 17 35 36 17 35 36 11 21 28 11 21 28 8 19 8 19 25 45 25 45 11 29 30 11 29 30 7 19 7 19 6 20 6 20 10 31 32 10 31 32 10 31 32 42 43 44 42 43 44 42 43 44 9 31 32 9 31 32 9 31 32 23 24 23 24 1 23 1 23 18 37 38 18 37 38 18 37 38 18 39 40 18 39 40 18 39 40 2 17 41 2 17 41 2 17 41 2 16 41 2 16 41 2 16 41 20 46 20 46 3 25 3 25 19 46 19 46 24 26 24 26 22 26 22 26 4 5 4 177.9105 -60.6946 60.0984 137.3762 -42.2984 -84.4306 95.8949 -160.33 -40.0225 78.2401 60.2816 -179.4109 -61.1483 160.767 -77.4774 39.8059 -58.7781 62.9775 -179.7392 -35.1548 90.8986 -151.7275 148.0488 -85.8978 31.4761 6.1825 -175.3495 -177.0476 1.4204 176.5085 -3.5433 -0.3431 179.6051 21.3896 144.2567 -100.5684 -156.7533 -33.8862 81.2887 1.4232 -176.9953 179.5814 1.1629 -1.04 178.6505 -179.1948 0.4956 56.8547 179.0657 -64.2066 -67.3872 54.8238 171.5515 171.4894 -66.2996 50.4281 178.1706 -61.4901 58.8094 -58.5993 61.74 -177.9605 62.586 -177.0747 -56.7752 -50.6836 -172.0811 69.7699 -172.0928 66.5097 -51.6394 71.5605 -49.8371 -167.9861 -179.9909 0.2285 -1.5239 178.6955 -2.886 177.8107 177.435 -1.8683 -57.7041 62.4885 -179.059 -176.9401 -56.7474 61.7051 65.4253 -174.3821 -55.9296 54.5749 176.6673 -65.3624 -67.7438 54.3486 172.319 174.7685 -63.1391 54.8313 177.4123 54.8797 -63.8072 56.6159 -65.9166 175.3964 -61.2819 176.1855 57.4985 -173.2826 -53.3766 65.18 65.1088 -174.9852 -56.4286 -52.7089 67.197 -174.2463 0.1998 -178.3725 179.9905 1.4182 176.765 -2.7573 -3.016 177.4618 -177.7791 0.7591 1.5255 -179.9363 -2.4023 176.9417 177.6502 -3.0058 -175.8032 4.9239 3.6796 -175.5933 -165.5377 13.0648 13.7501 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 339.21270319999974 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1.80105 1.80794 1.81982 1.82488 1.83627 1.84715 1.85539 1.86084 1.86304 1.86615 1.87782 1.88187 1.88863 1.89065 1.89356 1.90032 1.91835 1.92380 1.92980 1.93380 1.93714 1.94450 1.95036 1.96059 1.96929 1.97494 1.97871 1.99675 2.00100 2.01001 2.01873 2.03555 2.04063 2.04643 2.05616 2.05927 2.07969 2.08599 2.08987 2.10070 2.10356 2.11251 2.11543 2.12065 2.12636 2.13727 2.14521 2.15331 2.15915 2.17714 2.18378 2.18636 2.19396 2.20574 2.22585 2.22966 2.23913 2.25374 2.25496 2.26858 2.26916 2.27592 2.28522 2.29584 2.30677 2.32052 2.32896 2.33306 2.33602 2.34270 2.35805 2.37749 2.39459 2.40923 2.41401 2.42022 2.42714 2.43836 2.44613 2.46443 2.47136 2.48716 2.49289 2.50311 2.52005 2.53090 2.54335 2.55277 2.56133 2.57337 2.58223 2.58808 2.59562 2.60664 2.61953 2.62217 2.62884 2.64248 2.64657 2.65592 2.67787 2.68057 2.69591 2.69699 2.70252 2.71869 2.72529 2.72978 2.74373 2.75434 2.76996 2.77167 2.77549 2.77912 2.80684 2.81397 2.82215 2.83537 2.84244 2.84980 2.85578 2.86524 2.87958 2.88590 2.89758 2.90341 2.91810 2.93386 2.93804 2.95061 2.95321 2.97202 2.98015 2.99182 3.00183 3.01456 3.04749 3.07038 3.08753 3.10119 3.14276 3.15769 3.20331 3.21821 3.22726 3.25677 3.29109 3.30092 3.30883 3.31588 3.32155 3.33808 3.36818 3.38217 3.38643 3.45283 3.46696 3.47876 3.48201 3.49583 3.50794 3.52143 3.52988 3.57015 3.61570 3.66930 3.91053 4.00924 4.01719 4.12945 4.14654 4.16562 4.17816 4.23579 4.27792 4.34497 4.37522 4.41944 4.42086 4.42423 4.48315 4.51029 4.54000 4.59841 4.62514 4.64820 4.70267 4.74844 4.75586 4.78140 4.90434 5.71534 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 F O O O O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.308674 -0.585449 -0.600794 -0.652000 -0.671068 -0.514715 -0.557640 0.097819 0.036736 -0.243801 -0.208167 0.265585 0.125430 -0.041078 -0.042447 -0.186756 -0.199557 0.172604 0.016688 0.346247 -0.310135 0.098907 -0.218743 0.341721 -0.096021 0.470472 0.322481 0.129235 0.128878 0.128592 0.117002 0.119303 0.112032 0.097471 0.095667 0.115965 0.102323 0.102359 0.101438 0.106275 0.082107 0.122722 0.122269 0.120674 0.129722 0.108323 -1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 30.7020 -10.0389 2.6771 32.4123 -323.9957 -161.5588 -147.9968 27.3221 8.1553 -1.8433 -112.8119 49.6249 63.1870 27.3221 8.1553 -1.8433 986.3982 -50.4653 5.2158 57.2042 -85.7694 136.2460 -3.9679 9.6924 0.3873 -21.7086 -17383.5473 -2594.3802 -533.9231 407.2531 467.8349 132.9074 58.5390 12.8020 61.4207 -2711.6281 -1942.6442 -517.0977 -17.3658 -0.9015 -6.1916 0 -1246.4983129 3.073E-9 4.51E-6 -83.872876,36.8949166,46.9779593,20.3133001,6.0632639,-1.3704332 C01 [X(C19H20F1N2O4)] 12.3604864 -4.0298356 1.0347273 0.000005782 -0.000001673 0.000005889 -0.000000097 -0.000009790 0.000001837 0.000005150 0.000006930 0.000003546 0.000003263 0.000012341 0.000000716 -0.000000732 0.000011871 -0.000003058 0.000001361 -0.000003152 0.000001990 -0.000001320 0.000004951 -0.000002344 -0.000000159 0.000000908 -0.000000236 -0.000003896 0.000004127 -0.000004529 -0.000002510 0.000000250 -0.000002369 -0.000003831 0.000003053 -0.000004252 0.000000419 0.000003172 -0.000000290 0.000001714 -0.000000936 0.000001822 0.000003190 -0.000003188 0.000003687 0.000000313 -0.000006387 0.000001538 0.000002066 -0.000004961 0.000002959 -0.000000787 -0.000008252 0.000000876 0.000000954 -0.000008372 0.000002592 0.000002546 0.000003825 0.000001724 0.000004048 -0.000000075 0.000003787 -0.000005313 0.000001658 -0.000005426 -0.000001005 0.000007297 -0.000002365 0.000004412 0.000002291 0.000003777 0.000003125 0.000006234 0.000001740 0.000001204 0.000008261 -0.000000509 0.000001285 0.000010863 -0.000000974 -0.000000738 -0.000011977 0.000001671 -0.000004682 0.000006339 -0.000005701 -0.000002205 -0.000000354 -0.000002059 -0.000003469 -0.000001963 -0.000002957 -0.000005652 0.000002407 -0.000005886 -0.000003045 0.000005050 -0.000003883 0.000003852 -0.000000736 0.000003827 0.000004679 -0.000004381 0.000005309 0.000001680 -0.000007637 0.000003118 -0.000000979 -0.000006112 0.000000254 0.000000696 -0.000003669 0.000001386 0.000003419 -0.000005043 0.000004273 -0.000001459 -0.000010702 0.000000715 -0.000002293 -0.000007162 -0.000000781 0.000002414 -0.000009693 0.000004208 -0.000007147 0.000001143 -0.000007051 -0.000004588 -0.000000611 -0.000004268 -0.000005353 0.000002578 -0.000005623 -0.000002445 0.000008453 -0.000003990 0.000006134 0.000002825 0.000005312 339.21270319999974 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;6;7;2;3;4;5;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nF0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.695,2.9121,.2033;6.8567,-.5828,-.3178;-3.2453,2.5402,.1811;-5.8327,1.3339,-.4319;-5.8608,-.8898,-.0553;2.7745,.3081,-.0798;-1.8355,-1.3184,-.1092;.4808,-.5194,-.0826;-1.3949,-2.7358,-.0891;.9959,-1.9312,-.2326;-.0651,-2.8531,-.8374;-.9161,-.2707,-.042;1.3777,.5601,-.0215;3.6055,1.1887,-.9125;3.4157,-.0357,1.1987;4.9315,.4911,-1.2338;4.7575,-.7329,.9505;5.6648,.114,.0513;-1.4209,1.0472,.0345;.8395,1.8606,.0897;-1.349,-3.2717,1.3477;-3.1664,-1.0458,-.1287;-.51,2.1121,.1026;-2.8782,1.3577,.051;-3.7461,.1971,-.0817;-5.2846,.229,-.1923;7.3358,-.7913,.4963;-2.1581,-3.2899,-.6429;1.8989,-1.9106,-.8486;1.3136,-2.3236,.7427;.2708,-3.8938,-.8099;-.2282,-2.5912,-1.8889;3.0609,1.407,-1.8352;3.8123,2.1503,-.4189;3.5722,.869,1.8139;2.749,-.6927,1.7628;4.7424,-.4196,-1.8144;5.5603,1.152,-1.8408;5.2503,-.9292,1.9109;4.5846,-1.698,.4596;5.9243,1.0422,.5885;-1.0543,-4.3256,1.3431;-.6361,-2.7175,1.9645;-2.3336,-3.1945,1.8175;-3.8257,-1.905,-.1884;-.892,3.1224,.1882; Gaussian 16 GINC-MILES GMALLOCI nadifloxacin opt 6-31G** ES64L-G16RevA.03 RB3LYP 6-31G(d,p) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check Test GenChk RB3LYP/6-31G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 339.21270319999974 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;6;7;2;3;4;5;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nF0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.695,2.9121,.2033;6.8567,-.5828,-.3178;-3.2453,2.5402,.1811;-5.8327,1.3339,-.4319;-5.8608,-.8898,-.0553;2.7745,.3081,-.0798;-1.8355,-1.3184,-.1092;.4808,-.5194,-.0826;-1.3949,-2.7358,-.0891;.9959,-1.9312,-.2326;-.0651,-2.8531,-.8374;-.9161,-.2707,-.042;1.3777,.5601,-.0215;3.6055,1.1887,-.9125;3.4157,-.0357,1.1987;4.9315,.4911,-1.2338;4.7575,-.7329,.9505;5.6648,.114,.0513;-1.4209,1.0472,.0345;.8395,1.8606,.0897;-1.349,-3.2717,1.3477;-3.1664,-1.0458,-.1287;-.51,2.1121,.1026;-2.8782,1.3577,.051;-3.7461,.1971,-.0817;-5.2846,.229,-.1923;7.3358,-.7913,.4963;-2.1581,-3.2899,-.6429;1.8989,-1.9106,-.8486;1.3136,-2.3236,.7427;.2708,-3.8938,-.8099;-.2282,-2.5912,-1.8889;3.0609,1.407,-1.8352;3.8123,2.1503,-.4189;3.5722,.869,1.8139;2.749,-.6927,1.7628;4.7424,-.4196,-1.8144;5.5603,1.152,-1.8408;5.2503,-.9292,1.9109;4.5846,-1.698,.4596;5.9243,1.0422,.5885;-1.0543,-4.3256,1.3431;-.6361,-2.7175,1.9645;-2.3336,-3.1945,1.8175;-3.8257,-1.905,-.1884;-.892,3.1224,.1882; nadifloxacin opt 6-31G** Redundant internal coordinates found in file. (old form). Charge = -1 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 2 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 13 14 14 14 15 15 15 16 16 16 17 17 17 18 19 19 20 21 21 21 22 22 23 24 25 20 18 27 24 26 26 13 14 15 9 12 22 10 12 13 11 21 28 11 29 30 31 32 19 20 16 33 34 17 35 36 18 37 38 18 39 40 41 23 24 23 42 43 44 25 45 46 25 26 1.3603 1.4291 0.9674 1.245 1.2564 1.2659 1.4205 1.4694 1.4711 1.4844 1.3955 1.3587 1.5103 1.4195 1.4049 1.5304 1.5341 1.0937 1.5301 1.0934 1.0982 1.0939 1.0959 1.4133 1.4118 1.5323 1.0935 1.1005 1.5324 1.1052 1.0929 1.527 1.0965 1.0957 1.5327 1.0972 1.0964 1.1033 1.403 1.4901 1.3728 1.0944 1.0935 1.0937 1.3722 1.0846 1.0835 1.4553 1.5428 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 18 13 13 14 9 9 12 10 10 12 7 7 7 11 11 21 8 8 8 11 11 29 9 9 9 10 10 31 7 7 8 6 6 8 6 6 6 16 16 33 6 6 6 17 17 35 14 14 14 18 18 37 15 15 15 18 18 39 2 2 2 16 16 17 12 12 23 1 1 13 9 9 9 42 42 43 7 7 25 19 19 20 3 3 19 22 22 24 4 4 5 2 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 14 15 15 12 22 22 12 13 13 11 21 28 21 28 28 11 29 30 29 30 30 10 31 32 31 32 32 8 19 19 8 20 20 16 33 34 33 34 34 17 35 36 35 36 36 18 37 38 37 38 38 18 39 40 39 40 40 16 17 41 17 41 41 23 24 24 13 23 23 42 43 44 43 44 44 25 45 45 20 46 46 19 25 25 24 26 26 5 25 25 107.4995 118.2318 115.7434 112.7111 121.3781 118.8516 119.6931 120.1472 120.3244 119.5025 108.932 110.8019 105.6501 113.903 108.6584 108.5472 111.4684 108.6595 110.1502 111.1861 109.6546 105.5536 111.2887 109.1123 108.7517 110.5125 109.7864 107.2864 121.0251 117.8667 121.0902 119.3196 122.7863 117.8934 109.5992 108.4302 112.0698 110.18 109.221 107.3088 110.3163 110.7446 108.8596 109.7903 110.1402 106.9276 110.5793 109.8733 109.7667 108.8618 109.8497 107.8599 111.2216 109.4428 109.5657 110.275 108.4892 107.7738 107.6692 112.0725 109.864 110.2382 108.3595 108.5725 118.5887 122.9705 118.4404 118.6102 118.4139 122.9724 109.9096 111.7602 110.5325 108.3513 108.1967 107.9855 126.5148 115.9283 117.5568 119.9168 118.8636 121.2038 119.1735 126.2405 114.584 118.2667 115.9438 125.7858 126.8193 117.832 115.3317 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 27 27 27 14 14 15 15 13 13 13 15 15 15 13 13 13 14 14 14 12 12 12 22 22 22 9 9 22 22 9 9 12 12 12 12 12 13 13 13 10 10 13 13 10 10 12 12 7 7 7 21 21 21 28 28 28 7 7 7 11 11 11 28 28 28 8 8 8 29 29 29 30 30 30 7 7 8 8 6 6 8 8 6 6 6 33 33 33 34 34 34 6 6 6 35 35 35 36 36 36 14 14 14 37 37 37 38 38 38 15 15 15 39 39 39 40 40 40 12 12 24 24 12 12 23 23 1 1 13 13 7 7 45 45 3 3 19 19 22 22 24 24 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 20 20 20 20 22 22 22 22 24 24 24 24 25 25 25 25 18 18 18 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 9 9 9 9 9 9 12 12 12 12 22 22 22 22 10 10 10 10 10 10 12 12 12 12 13 13 13 13 11 11 11 11 11 11 11 11 11 21 21 21 21 21 21 21 21 21 11 11 11 11 11 11 11 11 11 19 19 19 19 20 20 20 20 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 23 23 23 23 24 24 24 24 23 23 23 23 25 25 25 25 25 25 25 25 26 26 26 26 16 17 41 8 20 8 20 16 33 34 16 33 34 17 35 36 17 35 36 11 21 28 11 21 28 8 19 8 19 25 45 25 45 11 29 30 11 29 30 7 19 7 19 6 20 6 20 10 31 32 10 31 32 10 31 32 42 43 44 42 43 44 42 43 44 9 31 32 9 31 32 9 31 32 23 24 23 24 1 23 1 23 18 37 38 18 37 38 18 37 38 18 39 40 18 39 40 18 39 40 2 17 41 2 17 41 2 17 41 2 16 41 2 16 41 2 16 41 20 46 20 46 3 25 3 25 19 46 19 46 24 26 24 26 22 26 22 26 4 5 4 5 177.9105 -60.6946 60.0984 137.3762 -42.2984 -84.4306 95.8949 -160.33 -40.0225 78.2401 60.2816 -179.4109 -61.1483 160.767 -77.4774 39.8059 -58.7781 62.9775 -179.7392 -35.1548 90.8986 -151.7275 148.0488 -85.8978 31.4761 6.1825 -175.3495 -177.0476 1.4204 176.5085 -3.5433 -0.3431 179.6051 21.3896 144.2567 -100.5684 -156.7533 -33.8862 81.2887 1.4232 -176.9953 179.5814 1.1629 -1.04 178.6505 -179.1948 0.4956 56.8547 179.0657 -64.2066 -67.3872 54.8238 171.5515 171.4894 -66.2996 50.4281 178.1706 -61.4901 58.8094 -58.5993 61.74 -177.9605 62.586 -177.0747 -56.7752 -50.6836 -172.0811 69.7699 -172.0928 66.5097 -51.6394 71.5605 -49.8371 -167.9861 -179.9909 0.2285 -1.5239 178.6955 -2.886 177.8107 177.435 -1.8683 -57.7041 62.4885 -179.059 -176.9401 -56.7474 61.7051 65.4253 -174.3821 -55.9296 54.5749 176.6673 -65.3624 -67.7438 54.3486 172.319 174.7685 -63.1391 54.8313 177.4123 54.8797 -63.8072 56.6159 -65.9166 175.3964 -61.2819 176.1855 57.4985 -173.2826 -53.3766 65.18 65.1088 -174.9852 -56.4286 -52.7089 67.197 -174.2463 0.1998 -178.3725 179.9905 1.4182 176.765 -2.7573 -3.016 177.4618 -177.7791 0.7591 1.5255 -179.9363 -2.4023 176.9417 177.6502 -3.0058 -175.8032 4.9239 3.6796 -175.5933 -165.5377 13.0648 13.7501 -167.6474 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00102 0.00144 0.00241 0.00301 0.00302 0.00490 0.00557 0.00607 0.00676 0.00799 0.00928 0.01109 0.01297 0.01438 0.01549 0.01711 0.01824 0.01879 0.01951 0.02011 0.02320 0.02376 0.02500 0.02690 0.03095 0.03148 0.03649 0.03949 0.03957 0.03969 0.04107 0.04124 0.04373 0.04463 0.04513 0.04560 0.04645 0.04750 0.05330 0.05502 0.05638 0.05797 0.06031 0.06282 0.06533 0.06582 0.06586 0.07224 0.07596 0.08076 0.08281 0.08392 0.08789 0.08942 0.09753 0.09956 0.11291 0.11702 0.11888 0.11926 0.12205 0.12414 0.14875 0.15198 0.15374 0.16746 0.17368 0.17782 0.17951 0.18164 0.18391 0.18815 0.19427 0.19918 0.20179 0.20663 0.20939 0.21106 0.21397 0.21837 0.22880 0.24754 0.24989 0.25204 0.25326 0.25924 0.26251 0.26864 0.27781 0.27885 0.28727 0.29440 0.30136 0.30240 0.30842 0.31417 0.32316 0.32679 0.32746 0.32815 0.33057 0.33256 0.33350 0.33649 0.33845 0.33870 0.33994 0.34062 0.34167 0.34337 0.34347 0.34430 0.34781 0.35066 0.35890 0.36592 0.36878 0.37415 0.38177 0.40183 0.40522 0.41389 0.43010 0.44358 0.48743 0.50103 0.51486 0.51593 0.51994 0.56784 0.72953 0.75032 Angle between quadratic step and forces= 82.50 degrees. 1 2 0.00000481 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 2.57058 2.70070 1.82807 2.35269 2.37433 2.39219 2.68441 2.77683 2.77993 2.80515 2.63710 2.56766 2.85414 2.68240 2.65482 2.89201 2.89912 2.06686 2.89140 2.06614 2.07532 2.06725 2.07092 2.67080 2.66794 2.89561 2.06645 2.07968 2.89579 2.08851 2.06520 2.88558 2.07209 2.07051 2.89631 2.07336 2.07192 2.08495 2.65121 2.81590 2.59428 2.06807 2.06647 2.06674 2.59312 2.04964 2.04753 2.75005 2.91548 1.87622 2.06353 2.02010 1.96718 2.11845 2.07435 2.08904 2.09696 2.10006 2.08571 1.90122 1.93386 1.84394 1.98798 1.89645 1.89451 1.94549 1.89647 1.92248 1.94056 1.91383 1.84226 1.94235 1.90437 1.89807 1.92881 1.91613 1.87250 2.11229 2.05716 2.11342 2.08252 2.14302 2.05763 1.91287 1.89246 1.95599 1.92300 1.90627 1.87289 1.92538 1.93286 1.89996 1.91620 1.92231 1.86624 1.92997 1.91765 1.91579 1.90000 1.91724 1.88251 1.94118 1.91014 1.91228 1.92466 1.89349 1.88101 1.87918 1.95603 1.91749 1.92402 1.89123 1.89495 2.06976 2.14624 2.06718 2.07014 2.06671 2.14627 1.91828 1.95058 1.92916 1.89109 1.88839 1.88470 2.20810 2.02333 2.05175 2.09294 2.07456 2.11541 2.07997 2.20331 1.99987 2.06414 2.02360 2.19538 2.21341 2.05656 2.01292 3.10512 -1.05932 1.04891 2.39767 -0.73825 -1.47359 1.67368 -2.79829 -0.69852 1.36555 1.05211 -3.13131 -1.06724 2.80591 -1.35224 0.69474 -1.02587 1.09916 -3.13704 -0.61357 1.58648 -2.64814 2.58394 -1.49920 0.54936 0.10790 -3.06043 -3.09006 0.02479 3.08065 -0.06184 -0.00599 3.13470 0.37332 2.51776 -1.75525 -2.73586 -0.59143 1.41876 0.02484 -3.08915 3.13429 0.02030 -0.01815 3.11804 -3.12754 0.00865 0.99230 3.12529 -1.12062 -1.17613 0.95686 2.99414 2.99305 -1.15715 0.88014 3.10966 -1.07320 1.02642 -1.02275 1.07757 -3.10600 1.09233 -3.09054 -0.99091 -0.88460 -3.00338 1.21771 -3.00359 1.16081 -0.90128 1.24897 -0.86982 -2.93191 -3.14143 0.00399 -0.02660 3.11882 -0.05037 3.10338 3.09683 -0.03261 -1.00713 1.09063 -3.12517 -3.08819 -0.99043 1.07696 1.14189 -3.04354 -0.97616 0.95251 3.08343 -1.14079 -1.18235 0.94856 3.00753 3.05029 -1.10198 0.95699 3.09643 0.95783 -1.11365 0.98813 -1.15046 3.06125 -1.06957 3.07502 1.00354 -3.02435 -0.93160 1.13761 1.13636 -3.05407 -0.98486 -0.91994 1.17281 -3.04117 0.00349 -3.11319 3.14143 0.02475 3.08513 -0.04812 -0.05264 3.09729 -3.10283 0.01325 0.02663 -3.14048 -0.04193 3.08822 3.10058 -0.05246 -3.06834 0.08594 0.06422 -3.06468 -2.88918 0.22802 0.23999 -2.92600 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00002 -0.00002 -0.00002 -0.00002 2.57058 2.70070 1.82807 2.35269 2.37433 2.39219 2.68441 2.77683 2.77993 2.80515 2.63710 2.56766 2.85414 2.68240 2.65482 2.89201 2.89912 2.06686 2.89140 2.06614 2.07532 2.06725 2.07092 2.67080 2.66794 2.89561 2.06645 2.07968 2.89579 2.08851 2.06520 2.88558 2.07209 2.07051 2.89631 2.07336 2.07192 2.08495 2.65121 2.81590 2.59428 2.06807 2.06647 2.06674 2.59312 2.04963 2.04753 2.75005 2.91548 1.87622 2.06353 2.02010 1.96718 2.11845 2.07435 2.08904 2.09697 2.10006 2.08571 1.90122 1.93386 1.84394 1.98798 1.89645 1.89451 1.94549 1.89647 1.92248 1.94056 1.91383 1.84226 1.94235 1.90437 1.89807 1.92881 1.91614 1.87250 2.11229 2.05716 2.11342 2.08252 2.14302 2.05763 1.91287 1.89246 1.95599 1.92300 1.90627 1.87289 1.92538 1.93286 1.89996 1.91620 1.92231 1.86624 1.92997 1.91765 1.91579 1.90000 1.91724 1.88251 1.94118 1.91014 1.91228 1.92466 1.89349 1.88101 1.87918 1.95603 1.91749 1.92402 1.89123 1.89495 2.06976 2.14624 2.06718 2.07014 2.06671 2.14627 1.91828 1.95058 1.92916 1.89109 1.88839 1.88470 2.20810 2.02333 2.05175 2.09294 2.07456 2.11541 2.07997 2.20331 1.99987 2.06414 2.02360 2.19538 2.21341 2.05656 2.01292 3.10512 -1.05932 1.04891 2.39766 -0.73825 -1.47360 1.67368 -2.79829 -0.69853 1.36555 1.05211 -3.13131 -1.06724 2.80592 -1.35223 0.69475 -1.02587 1.09916 -3.13704 -0.61357 1.58648 -2.64815 2.58394 -1.49920 0.54936 0.10791 -3.06042 -3.09006 0.02479 3.08065 -0.06184 -0.00599 3.13470 0.37332 2.51775 -1.75525 -2.73586 -0.59143 1.41875 0.02484 -3.08915 3.13429 0.02030 -0.01815 3.11804 -3.12754 0.00865 0.99230 3.12529 -1.12062 -1.17613 0.95686 2.99414 2.99306 -1.15715 0.88014 3.10966 -1.07320 1.02642 -1.02275 1.07757 -3.10600 1.09233 -3.09054 -0.99091 -0.88459 -3.00338 1.21772 -3.00358 1.16081 -0.90128 1.24897 -0.86982 -2.93191 -3.14143 0.00399 -0.02660 3.11882 -0.05037 3.10338 3.09682 -0.03261 -1.00713 1.09063 -3.12517 -3.08819 -0.99043 1.07696 1.14189 -3.04354 -0.97616 0.95251 3.08343 -1.14079 -1.18235 0.94856 3.00753 3.05029 -1.10198 0.95699 3.09643 0.95783 -1.11365 0.98813 -1.15046 3.06125 -1.06957 3.07502 1.00354 -3.02435 -0.93160 1.13761 1.13636 -3.05407 -0.98486 -0.91994 1.17281 -3.04117 0.00349 -3.11319 3.14143 0.02475 3.08513 -0.04812 -0.05264 3.09729 -3.10283 0.01325 0.02663 -3.14048 -0.04193 3.08822 3.10058 -0.05246 -3.06835 0.08594 0.06422 -3.06468 -2.88920 0.22800 0.23997 -2.92602 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000048 0.000005 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -1.420371e-12 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 2 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 13 14 14 14 15 15 15 16 16 16 17 17 17 18 19 19 20 21 21 21 22 22 23 24 25 20 18 27 24 26 26 13 14 15 9 12 22 10 12 13 11 21 28 11 29 30 31 32 19 20 16 33 34 17 35 36 18 37 38 18 39 40 41 23 24 23 42 43 44 25 45 46 25 26 1.3603 1.4291 0.9674 1.245 1.2564 1.2659 1.4205 1.4694 1.4711 1.4844 1.3955 1.3587 1.5103 1.4195 1.4049 1.5304 1.5341 1.0937 1.5301 1.0934 1.0982 1.0939 1.0959 1.4133 1.4118 1.5323 1.0935 1.1005 1.5324 1.1052 1.0929 1.527 1.0965 1.0957 1.5327 1.0972 1.0964 1.1033 1.403 1.4901 1.3728 1.0944 1.0935 1.0937 1.3722 1.0846 1.0835 1.4553 1.5428 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 18 13 13 14 9 9 12 10 10 12 7 7 7 11 11 21 8 8 8 11 11 29 9 9 9 10 10 31 7 7 8 6 6 8 6 6 6 16 16 33 6 6 6 17 17 35 14 14 14 18 18 37 15 15 15 18 18 39 2 2 2 16 16 17 12 12 23 1 1 13 9 9 9 42 42 43 7 7 25 19 19 20 3 3 19 22 22 24 4 4 5 2 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 14 15 15 12 22 22 12 13 13 11 21 28 21 28 28 11 29 30 29 30 30 10 31 32 31 32 32 8 19 19 8 20 20 16 33 34 33 34 34 17 35 36 35 36 36 18 37 38 37 38 38 18 39 40 39 40 40 16 17 41 17 41 41 23 24 24 13 23 23 42 43 44 43 44 44 25 45 45 20 46 46 19 25 25 24 26 26 5 25 25 107.4995 118.2318 115.7434 112.7111 121.3781 118.8516 119.6931 120.1472 120.3244 119.5025 108.932 110.8019 105.6501 113.903 108.6584 108.5472 111.4684 108.6595 110.1502 111.1861 109.6546 105.5536 111.2887 109.1123 108.7517 110.5125 109.7864 107.2864 121.0251 117.8667 121.0902 119.3196 122.7863 117.8934 109.5992 108.4302 112.0698 110.18 109.221 107.3088 110.3163 110.7446 108.8596 109.7903 110.1402 106.9276 110.5793 109.8733 109.7667 108.8618 109.8497 107.8599 111.2216 109.4428 109.5657 110.275 108.4892 107.7738 107.6692 112.0725 109.864 110.2382 108.3595 108.5725 118.5887 122.9705 118.4404 118.6102 118.4139 122.9724 109.9096 111.7602 110.5325 108.3513 108.1967 107.9855 126.5148 115.9283 117.5568 119.9168 118.8636 121.2038 119.1735 126.2405 114.584 118.2667 115.9438 125.7858 126.8193 117.832 115.3317 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 27 27 27 14 14 15 15 13 13 13 15 15 15 13 13 13 14 14 14 12 12 12 22 22 22 9 9 22 22 9 9 12 12 12 12 12 13 13 13 10 10 13 13 10 10 12 12 7 7 7 21 21 21 28 28 28 7 7 7 11 11 11 28 28 28 8 8 8 29 29 29 30 30 30 7 7 8 8 6 6 8 8 6 6 6 33 33 33 34 34 34 6 6 6 35 35 35 36 36 36 14 14 14 37 37 37 38 38 38 15 15 15 39 39 39 40 40 40 12 12 24 24 12 12 23 23 1 1 13 13 7 7 45 45 3 3 19 19 22 22 24 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 20 20 20 20 22 22 22 22 24 24 24 24 25 25 25 18 18 18 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 9 9 9 9 9 9 12 12 12 12 22 22 22 22 10 10 10 10 10 10 12 12 12 12 13 13 13 13 11 11 11 11 11 11 11 11 11 21 21 21 21 21 21 21 21 21 11 11 11 11 11 11 11 11 11 19 19 19 19 20 20 20 20 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 23 23 23 23 24 24 24 24 23 23 23 23 25 25 25 25 25 25 25 25 26 26 26 16 17 41 8 20 8 20 16 33 34 16 33 34 17 35 36 17 35 36 11 21 28 11 21 28 8 19 8 19 25 45 25 45 11 29 30 11 29 30 7 19 7 19 6 20 6 20 10 31 32 10 31 32 10 31 32 42 43 44 42 43 44 42 43 44 9 31 32 9 31 32 9 31 32 23 24 23 24 1 23 1 23 18 37 38 18 37 38 18 37 38 18 39 40 18 39 40 18 39 40 2 17 41 2 17 41 2 17 41 2 16 41 2 16 41 2 16 41 20 46 20 46 3 25 3 25 19 46 19 46 24 26 24 26 22 26 22 26 4 5 4 177.9105 -60.6946 60.0984 137.3762 -42.2984 -84.4306 95.8949 -160.33 -40.0225 78.2401 60.2816 -179.4109 -61.1483 160.767 -77.4774 39.8059 -58.7781 62.9775 -179.7392 -35.1548 90.8986 -151.7275 148.0488 -85.8978 31.4761 6.1825 -175.3495 -177.0476 1.4204 176.5085 -3.5433 -0.3431 179.6051 21.3896 144.2567 -100.5684 -156.7533 -33.8862 81.2887 1.4232 -176.9953 179.5814 1.1629 -1.04 178.6505 -179.1948 0.4956 56.8547 179.0657 -64.2066 -67.3872 54.8238 171.5515 171.4894 -66.2996 50.4281 178.1706 -61.4901 58.8094 -58.5993 61.74 -177.9605 62.586 -177.0747 -56.7752 -50.6836 -172.0811 69.7699 -172.0928 66.5097 -51.6394 71.5605 -49.8371 -167.9861 -179.9909 0.2285 -1.5239 178.6955 -2.886 177.8107 177.435 -1.8683 -57.7041 62.4885 -179.059 -176.9401 -56.7474 61.7051 65.4253 -174.3821 -55.9296 54.5749 176.6673 -65.3624 -67.7438 54.3486 172.319 174.7685 -63.1391 54.8313 177.4123 54.8797 -63.8072 56.6159 -65.9166 175.3964 -61.2819 176.1855 57.4985 -173.2826 -53.3766 65.18 65.1088 -174.9852 -56.4286 -52.7089 67.197 -174.2463 0.1998 -178.3725 179.9905 1.4182 176.765 -2.7573 -3.016 177.4618 -177.7791 0.7591 1.5255 -179.9363 -2.4023 176.9417 177.6502 -3.0058 -175.8032 4.9239 3.6796 -175.5933 -165.5377 13.0648 13.7501 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-31G(d,p) (6D, 7F) 46 46 46 1.00e+00 60 F 0.000000 6.255341 0.000000 4.954319 10.585494 0.000000 7.717525 12.833843 2.919856 0.000000 8.462305 12.723859 4.319900 2.255552 0.000000 2.833049 4.185043 6.425617 8.675272 8.718007 0.000000 5.518978 8.725719 4.118383 4.807998 4.048405 4.888613 0.000000 3.651176 6.380558 4.828502 6.589137 6.352408 2.438445 2.450346 0.000000 6.444492 8.530868 5.597640 6.031131 4.832503 5.162307 1.484423 2.903555 0.000000 4.912914 6.014547 6.176779 7.571669 6.937523 2.863874 2.899513 1.510348 2.526556 0.000000 6.117040 7.303055 6.343429 7.138705 6.168974 4.316298 2.453508 2.512726 1.530385 1.530065 0.000000 4.124122 7.783980 3.657334 5.186463 4.983244 3.735965 1.395494 1.419463 2.511596 2.539576 2.832963 0.000000 2.383872 5.604737 5.033318 7.263441 7.382369 1.420527 3.723097 1.404868 4.307577 2.529312 3.794406 2.439800 0.000000 2.804550 3.749908 7.068014 9.451585 9.729622 1.469437 6.044436 3.656525 6.409637 4.123885 5.460280 4.830434 2.480316 0.000000 3.555456 3.799976 7.213851 9.490377 9.399697 1.471075 5.561536 3.238738 5.664823 3.390760 4.919231 4.512121 2.448927 2.447951 0.000000 4.289677 2.387236 8.547560 10.826872 10.943880 2.453102 7.094427 4.706931 7.193496 4.728589 6.025494 6.016281 3.755475 1.532291 2.914208 0.000000 4.819076 2.457181 8.680457 10.878198 10.666944 2.465286 6.703219 4.404917 6.553155 4.121366 5.563155 5.778311 3.746951 2.913810 1.532388 2.509960 0.000000 4.859198 1.429150 9.235453 11.572151 11.569708 2.899786 7.637549 5.224316 7.614497 5.105200 6.513472 6.592862 4.310848 2.514853 2.529340 1.526985 1.532661 0.000000 3.635268 8.443916 2.362002 4.445629 4.844820 4.261558 2.405964 2.466635 3.785105 3.844889 4.220270 1.413329 2.841265 5.116834 5.091238 6.501598 6.494663 7.146934 0.000000 1.360294 6.507137 4.141979 6.713263 7.244262 2.486586 4.159477 2.413018 5.113831 3.808718 4.888414 2.764433 1.411812 3.017764 3.385626 4.513479 4.776805 5.131816 2.402951 0.000000 6.986774 8.794181 6.223761 6.669482 5.291279 5.644173 2.484884 3.601292 1.534146 3.129325 2.568718 3.335357 4.898272 7.039245 5.761609 7.763252 6.625163 7.895430 4.514702 5.719490 0.000000 6.277616 10.035591 3.600223 3.586612 2.699832 6.093473 1.358747 3.685298 2.448722 4.256705 3.658834 2.381618 4.820793 7.174023 6.790186 8.316232 8.003215 8.908917 2.730208 4.954022 3.230733 0.000000 2.347828 7.855432 2.769694 5.405732 6.137300 3.751762 3.683742 2.817898 4.931692 4.327636 5.072901 2.421457 2.446947 4.338313 4.607149 5.832964 6.046484 6.490270 1.402962 1.372836 5.589219 4.133039 0.000000 4.832537 9.933277 1.244990 2.993779 3.736076 5.750831 2.876584 3.850218 4.356249 5.089803 5.141390 2.551498 4.330645 6.557120 6.547676 7.961973 7.967689 8.633086 1.490109 3.751778 5.044952 2.427382 2.485955 0.000000 6.087486 10.634034 2.410385 2.401861 2.377810 6.521538 2.438863 4.287154 3.759030 5.199869 4.839908 2.868620 5.137013 7.464558 7.279038 8.758653 8.616335 9.412207 2.478411 4.880998 4.452162 1.372220 3.764701 1.455262 0.000000 7.487981 12.169025 3.104808 1.256441 1.265895 8.060269 3.781242 5.814764 4.891894 6.641698 6.095795 4.399497 6.672730 8.970715 8.814738 10.272362 10.152574 10.952718 3.955860 6.343984 5.487739 2.472980 5.140935 2.669048 1.542806 0.000000 6.754221 0.967376 11.097650 13.371134 13.208445 4.727146 9.206339 6.884789 8.963722 6.482720 7.797597 8.285842 6.131305 4.451935 4.053585 3.227800 2.618639 1.951853 8.959525 7.028467 9.072123 10.523894 8.375050 10.447124 11.140864 12.680261 0.000000 7.350330 9.418062 5.987642 5.909950 4.451500 6.131360 2.067780 3.866965 1.093733 3.458561 2.146935 3.319525 5.264146 7.304084 6.711791 8.056524 7.543361 8.559598 4.451177 6.004182 2.148794 2.513449 5.696794 4.754031 3.872507 4.728745 9.883044 0.000000 4.940262 5.159860 6.879885 8.395126 7.866627 2.506062 3.852650 2.129142 3.479501 1.093353 2.178460 3.356235 2.657095 3.538612 3.163433 3.887552 3.577043 4.369336 4.533147 4.027959 4.150381 5.188820 4.784282 5.857630 6.074242 7.524027 5.711516 4.290000 0.000000 5.277230 5.905994 6.689987 8.113370 7.359622 3.120409 3.413624 2.151743 2.863120 1.098213 2.162760 3.130798 2.983997 4.508731 3.140262 4.991845 3.799207 5.035204 4.397893 4.261305 2.890412 4.739513 4.838473 5.621571 5.712621 7.136254 6.218972 3.860826 1.745114 0.000000 7.026793 7.387762 7.398801 8.045181 6.869468 4.945537 3.400008 3.458335 2.152926 2.170448 1.093941 3.889172 4.656716 6.079708 5.367514 6.413259 5.763779 6.775000 5.290437 5.852039 2.768798 4.515530 6.124814 6.183548 5.779404 6.945600 7.826022 2.508373 2.566261 2.442049 0.000000 6.193727 7.529811 6.302299 6.995659 6.162953 4.549216 2.714819 2.838613 2.149723 2.162702 1.095881 3.044488 3.999654 5.471600 5.416832 6.045883 6.031005 6.768393 4.284819 4.987327 3.492114 3.757580 5.115263 5.136072 4.838987 6.033097 8.132879 2.401049 2.463781 3.061701 1.763555 0.000000 2.878630 4.546468 6.716978 9.003917 9.382926 2.090704 5.863567 3.666014 6.329768 4.239916 5.377362 4.674106 2.615299 1.093519 3.378230 2.167893 3.901072 3.465781 4.869478 2.974177 7.174191 6.907092 4.123529 6.231608 7.132565 8.586823 5.342630 7.121853 3.651036 4.859676 6.077439 5.177552 0.000000 2.334668 4.092477 7.093826 9.679531 10.146090 2.141406 6.635180 4.282468 7.148269 4.962482 6.343754 5.325580 2.934922 1.100518 2.748250 2.160872 3.328920 2.792714 5.367426 3.029908 7.691470 7.681299 4.353877 6.753690 7.813974 9.300350 4.680313 8.080350 4.509591 5.254426 7.016202 6.400683 1.767207 0.000000 3.208194 4.176100 7.206790 9.680519 9.775915 2.130081 6.142190 3.883490 6.425561 4.320554 5.840635 4.988860 2.877500 2.745322 1.105191 3.358453 2.171745 2.838233 5.303731 3.379920 6.448351 7.269789 4.597713 6.704854 7.589618 9.103717 4.319369 7.494583 4.197028 4.054836 6.361494 6.334609 3.723905 2.585571 0.000000 4.066618 4.605941 6.991749 9.086730 8.801800 2.097082 4.991318 2.929235 4.977472 2.930738 4.398546 4.107115 2.575603 3.380923 1.092855 3.891647 2.166976 3.475958 4.837571 3.600610 4.859748 6.220502 4.609142 6.228937 6.810246 8.319249 4.759506 6.050802 3.004271 2.400214 4.796667 5.079699 4.177599 3.738109 1.766103 0.000000 4.945559 2.595455 8.749109 10.808322 10.758397 2.722317 6.854492 4.601152 6.782897 4.338632 5.476148 5.931527 3.936438 2.166231 3.314592 1.096505 2.782609 2.148627 6.599755 4.904894 7.432279 8.110712 6.137806 8.044425 8.685473 10.178052 3.493273 7.564911 3.352773 4.681928 5.751046 5.424829 2.482921 3.068714 4.024250 4.104270 0.000000 4.713433 2.647586 9.140751 11.481199 11.738692 3.401966 7.987377 5.629015 8.158280 5.738163 6.977975 6.870489 4.599294 2.164246 3.904922 1.095665 3.462441 2.160639 7.229415 5.149217 8.801926 9.160610 6.445674 8.650369 9.519154 11.008181 3.520045 8.985473 4.875375 6.065339 7.382547 6.893541 2.512381 2.464424 4.170024 4.928717 1.771927 0.000000 5.505604 2.769100 9.338305 11.551742 11.283732 3.409336 7.378371 5.185586 7.170889 4.868150 6.285482 6.501704 4.577013 3.893885 2.161318 3.465340 1.097175 2.172160 7.206374 5.527613 7.025323 8.661111 6.760233 8.646488 9.282963 10.805011 2.523802 8.184042 4.450831 4.336663 6.402148 6.871326 4.928021 4.120604 2.461441 2.516835 3.794145 4.301480 0.000000 5.446850 2.647718 8.907693 10.886093 10.489212 2.755331 6.456380 4.303994 6.093609 3.662325 4.963450 5.704972 3.951515 3.342743 2.162323 2.789338 1.096413 2.148718 6.616845 5.179356 6.202660 7.800638 6.371740 8.074503 8.560628 10.076643 2.896994 7.015225 2.994942 3.342289 5.004262 5.429269 4.150822 4.022120 3.073776 2.465453 2.613470 3.790279 1.772101 0.000000 4.640312 2.081180 9.300140 11.804847 11.959751 3.302559 8.140882 5.702739 8.264563 5.814236 7.285543 6.993810 4.612600 2.766109 2.797790 2.147156 2.154882 1.103307 7.366119 5.174370 8.490448 9.355013 6.540800 8.824596 9.730380 11.265475 2.315636 9.252505 5.195003 5.710628 7.634299 7.562615 3.769232 2.589112 2.657846 3.804189 3.050845 2.458827 2.467697 3.052844 0.000000 7.825745 8.907888 7.300050 7.616724 6.071478 6.177072 3.429719 4.344732 2.166735 3.524069 2.810954 4.287193 5.625633 7.563663 6.197144 8.103781 6.843855 8.156321 5.542035 6.589893 1.094376 4.169543 6.578697 6.107123 5.452630 6.402957 9.143409 2.497052 4.399734 3.158384 2.564744 3.759875 7.739510 8.290136 6.972086 5.276271 7.669959 9.159361 7.183682 6.283459 8.836500 0.000000 6.342597 8.118408 6.134481 7.011484 5.892093 4.996659 2.774236 3.204709 2.189356 2.847646 2.862721 3.176688 4.329337 6.444172 4.918915 7.177988 5.835948 7.167997 4.302772 5.162497 1.093528 3.684947 5.177618 5.029521 4.727969 5.911168 8.331741 3.072872 3.871899 2.334447 3.147062 3.877026 6.717009 7.011809 5.531358 3.949627 6.963438 8.237053 6.152301 5.528130 7.685615 1.773987 0.000000 7.491687 9.789887 6.032867 6.148948 4.610819 6.477743 2.734979 4.322897 2.174097 4.109029 3.508742 3.743707 5.590464 7.870086 6.588999 8.699200 7.556110 8.834056 4.690824 6.213492 1.093670 3.016350 5.867358 4.913217 4.135801 4.946497 10.050788 2.468502 5.164401 3.900750 3.765044 4.305122 7.976029 8.446353 7.168713 5.665196 8.423817 9.725650 7.915516 7.207275 9.362338 1.772373 1.769318 0.000000 7.337275 10.764682 4.498118 3.818066 2.278090 6.962226 2.076380 4.525140 2.570832 4.821842 3.932248 3.340335 5.760254 8.081969 7.606307 9.139077 8.737408 9.705880 3.814180 6.001755 3.218942 1.084620 5.216796 3.405903 2.106296 2.584981 11.237809 2.214892 5.762571 5.239721 4.596001 4.037863 7.817068 8.650896 8.150676 6.964427 8.846640 10.008602 9.366577 8.437769 10.215318 3.985738 3.933022 2.812984 0.000000 2.595546 8.603878 2.424277 5.290924 6.391073 4.629810 4.549678 3.901332 5.886286 5.411129 6.118996 3.400992 3.429395 5.017831 5.436065 6.546641 6.881955 7.215307 2.147063 2.144746 6.514436 4.758919 1.083504 2.660455 4.095847 5.273658 9.116362 6.588764 5.847633 5.901799 7.181642 6.115551 4.760448 4.841918 5.258335 5.503699 6.950045 7.044901 7.557156 7.300850 7.137922 7.538788 6.109443 6.680997 5.832922 0.000000 0.4537276 0.1071174 0.0906813 1 -1246.49831287 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 3.75D-14 1.00D-09 XBig12= 3.41D+02 7.99D+00. AX will form 52 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 3.75D-14 1.00D-09 XBig12= 8.62D+01 1.21D+00. 138 vectors produced by pass 2 Test12= 3.75D-14 1.00D-09 XBig12= 6.33D-01 5.82D-02. 138 vectors produced by pass 3 Test12= 3.75D-14 1.00D-09 XBig12= 2.22D-03 4.62D-03. 138 vectors produced by pass 4 Test12= 3.75D-14 1.00D-09 XBig12= 4.82D-06 1.74D-04. 94 vectors produced by pass 5 Test12= 3.75D-14 1.00D-09 XBig12= 6.03D-09 5.10D-06. 30 vectors produced by pass 6 Test12= 3.75D-14 1.00D-09 XBig12= 6.06D-12 1.46D-07. 3 vectors produced by pass 7 Test12= 3.75D-14 1.00D-09 XBig12= 5.94D-15 5.81D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 817 with 141 vectors. Isotropic polarizability for W= 0.000000 310.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT39324.200S 2021-10-16T21:14:15.000 -14.38996 -14.33712 -10.26674 -10.24495 -10.23928 -10.23857 -10.23577 -10.23164 -10.23024 -10.22432 -10.21387 -10.20926 -10.20508 -10.19357 -10.19002 -10.18975 -10.18953 -10.18129 -10.17927 -10.17842 -10.16545 -1.21491 -1.01401 -0.99482 -0.98249 -0.97760 -0.93797 -0.89067 -0.85534 -0.82561 -0.78956 -0.77363 -0.75874 -0.75541 -0.74046 -0.71074 -0.66428 -0.65043 -0.63650 -0.63117 -0.61617 -0.60777 -0.56640 -0.55174 -0.54432 -0.52864 -0.51809 -0.50847 -0.49778 -0.48034 -0.47376 -0.46780 -0.46161 -0.45481 -0.44833 -0.44599 -0.43708 -0.43428 -0.42776 -0.42005 -0.41657 -0.40723 -0.40424 -0.39269 -0.39168 -0.38941 -0.38339 -0.37839 -0.37194 -0.36737 -0.36386 -0.35625 -0.35058 -0.34975 -0.34555 -0.34086 -0.33554 -0.33072 -0.32845 -0.32141 -0.30859 -0.26654 -0.25383 -0.24914 -0.23163 -0.21215 -0.20845 -0.20154 -0.19702 -0.18678 -0.03678 -0.01116 0.02047 0.07177 0.07619 0.08685 0.08977 0.10661 0.11576 0.11965 0.13010 0.13777 0.14018 0.14797 0.15301 0.15928 0.16465 0.16817 0.17100 0.17670 0.17768 0.17924 0.18418 0.19041 0.19619 0.20008 0.20186 0.21331 0.21546 0.22353 0.22887 0.23310 0.24301 0.25064 0.25463 0.25894 0.26938 0.27468 0.28165 0.28224 0.29673 0.30112 0.30689 0.32645 0.33601 0.36097 0.36955 0.38704 0.39612 0.41257 0.43878 0.45622 0.47786 0.48279 0.48397 0.49906 0.50167 0.51248 0.51702 0.52700 0.53291 0.54056 0.54157 0.55300 0.55489 0.56251 0.56561 0.57279 0.57672 0.58587 0.59450 0.60009 0.60603 0.61702 0.62747 0.63238 0.63571 0.64141 0.64264 0.65180 0.65698 0.65858 0.66730 0.67900 0.69249 0.70165 0.70384 0.71212 0.72009 0.72356 0.74414 0.74801 0.75173 0.75675 0.76799 0.77803 0.78782 0.78935 0.79828 0.80676 0.81205 0.81684 0.81887 0.82437 0.82833 0.83557 0.84627 0.85102 0.85776 0.86164 0.86394 0.87002 0.88105 0.88509 0.89027 0.90187 0.90351 0.90848 0.91782 0.92539 0.93215 0.93565 0.94355 0.94949 0.95614 0.96196 0.97087 0.97590 0.98163 0.99049 1.01125 1.01640 1.02585 1.02933 1.03686 1.04087 1.04726 1.05706 1.06759 1.07542 1.10041 1.11071 1.12887 1.14345 1.15815 1.18313 1.19295 1.19955 1.21154 1.22787 1.23317 1.23795 1.24494 1.25038 1.25424 1.27155 1.28240 1.29177 1.29764 1.30980 1.33125 1.33816 1.35703 1.36725 1.37602 1.38885 1.39643 1.40688 1.42725 1.42989 1.43695 1.44099 1.46152 1.47478 1.48380 1.48937 1.50719 1.51984 1.53172 1.55545 1.56276 1.57676 1.58582 1.59341 1.61038 1.62041 1.63834 1.64730 1.66378 1.68411 1.70176 1.70426 1.71726 1.72257 1.72791 1.73217 1.73893 1.74825 1.75415 1.76784 1.78107 1.79169 1.79351 1.80105 1.80794 1.81982 1.82488 1.83627 1.84715 1.85539 1.86084 1.86304 1.86615 1.87782 1.88187 1.88863 1.89065 1.89356 1.90032 1.91835 1.92380 1.92980 1.93380 1.93714 1.94450 1.95036 1.96059 1.96929 1.97494 1.97871 1.99675 2.00100 2.01001 2.01873 2.03555 2.04063 2.04643 2.05616 2.05927 2.07969 2.08599 2.08987 2.10070 2.10356 2.11251 2.11543 2.12065 2.12636 2.13727 2.14521 2.15331 2.15915 2.17714 2.18378 2.18636 2.19396 2.20574 2.22585 2.22966 2.23913 2.25374 2.25496 2.26858 2.26916 2.27592 2.28522 2.29584 2.30677 2.32052 2.32896 2.33306 2.33602 2.34270 2.35805 2.37749 2.39459 2.40923 2.41401 2.42022 2.42714 2.43836 2.44613 2.46443 2.47136 2.48716 2.49289 2.50311 2.52005 2.53090 2.54335 2.55277 2.56133 2.57337 2.58223 2.58808 2.59562 2.60664 2.61953 2.62217 2.62884 2.64248 2.64657 2.65592 2.67787 2.68057 2.69591 2.69699 2.70252 2.71869 2.72529 2.72978 2.74373 2.75434 2.76996 2.77167 2.77549 2.77912 2.80684 2.81397 2.82215 2.83537 2.84244 2.84980 2.85578 2.86524 2.87958 2.88590 2.89758 2.90341 2.91810 2.93386 2.93804 2.95061 2.95321 2.97202 2.98015 2.99182 3.00183 3.01456 3.04749 3.07038 3.08753 3.10119 3.14276 3.15769 3.20331 3.21821 3.22726 3.25677 3.29109 3.30092 3.30883 3.31588 3.32155 3.33808 3.36818 3.38217 3.38643 3.45283 3.46696 3.47876 3.48201 3.49583 3.50794 3.52143 3.52988 3.57015 3.61570 3.66930 3.91053 4.00924 4.01719 4.12945 4.14654 4.16562 4.17816 4.23579 4.27792 4.34497 4.37522 4.41944 4.42086 4.42423 4.48315 4.51029 4.54000 4.59841 4.62514 4.64820 4.70267 4.74844 4.75586 4.78140 4.90434 5.71534 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 F O O O O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.308674 -0.585449 -0.600794 -0.652000 -0.671068 -0.514716 -0.557639 0.097818 0.036736 -0.243801 -0.208168 0.265584 0.125430 -0.041078 -0.042447 -0.186756 -0.199557 0.172604 0.016689 0.346248 -0.310135 0.098909 -0.218742 0.341721 -0.096022 0.470472 0.322481 0.129235 0.128878 0.128592 0.117002 0.119303 0.112032 0.097471 0.095667 0.115965 0.102323 0.102359 0.101438 0.106275 0.082107 0.122722 0.122269 0.120674 0.129722 0.108323 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 F O O O O N N C C C C C C C C C C C C C C C C C C C -0.308674 -0.262968 -0.600794 -0.652000 -0.671068 -0.514716 -0.557639 0.097818 0.165971 0.013669 0.028137 0.265584 0.125430 0.168424 0.169185 0.017925 0.008156 0.254711 0.016689 0.346248 0.055530 0.228631 -0.110419 0.341721 -0.096022 0.470472 -1.00000 410.097 -9.797 339.450 3.972 0.865 180.689 431.902 -17.224 428.754 3.426 5.724 210.494 -7.1926 0.0004 0.0005 0.0009 3.2196 4.8100 21.0799 27.2174 31.9949 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.8728 27.1024 31.8383 54.8269 56.1288 63.6635 100.4522 132.4306 145.1408 161.1959 185.3514 200.0130 211.8577 229.6198 245.6437 256.3438 273.0063 287.7924 293.8678 303.8048 323.1661 341.2554 355.9256 374.9202 383.5304 396.8787 416.5861 431.4388 438.8168 468.6024 485.2676 493.0602 497.2253 519.4157 545.7540 559.8822 590.1275 621.5942 661.0317 668.3815 694.4536 718.8098 738.6381 746.8255 758.7294 795.9003 811.5092 828.1611 834.1533 839.2071 876.6405 906.0106 910.9474 939.2807 949.1341 955.6743 970.2137 984.5868 997.4762 999.1843 1005.0776 1031.6652 1041.4963 1076.4966 1084.8893 1100.2012 1113.9725 1123.4723 1141.1059 1151.3000 1156.4630 1184.4573 1187.3425 1211.9303 1231.4591 1239.8181 1251.0577 1267.1227 1276.0108 1300.3436 1304.1846 1327.3222 1336.6081 1344.4035 1355.9629 1357.8299 1362.1426 1374.5497 1378.6375 1382.5489 1391.4713 1401.5239 1405.0795 1415.7261 1419.6688 1422.0179 1448.9551 1477.5796 1483.4322 1485.0494 1493.4017 1498.1220 1499.3698 1505.8774 1506.2587 1516.0136 1518.7516 1580.7389 1632.6505 1642.0313 1664.8229 1703.8971 2948.5378 2968.2143 2999.5892 3030.2013 3039.1683 3047.0537 3052.9564 3056.9325 3082.3319 3087.2300 3094.9718 3099.7617 3101.2820 3104.8765 3107.6592 3128.0466 3134.0976 3216.4045 3230.3659 3800.9002 3.6376 13.7966 7.8135 5.0312 5.0637 4.7420 4.6006 6.2227 4.4038 4.7771 6.4952 5.5568 1.8241 2.8348 2.0663 2.1190 4.1030 3.3045 1.1063 3.8613 5.0361 3.9642 3.9996 2.7106 5.2459 6.7733 4.3591 9.4173 4.0368 2.3531 3.7530 3.3739 4.2577 4.0409 4.8252 4.9350 3.9153 4.4119 4.4287 6.6391 3.8542 5.5350 5.6316 4.7595 7.3966 3.9477 7.9631 1.4769 2.6648 3.7570 2.6247 1.3827 2.6467 2.0230 2.2032 2.5149 1.3897 2.8310 1.8553 2.4307 1.7090 2.1384 2.0420 2.7338 2.2311 3.0238 1.8048 2.1963 2.2172 1.8410 1.9339 1.4192 1.9433 1.6493 1.7782 1.4480 1.5542 1.6765 2.7860 1.4574 2.7324 1.7144 1.6781 1.3948 1.4431 2.7188 4.0108 1.4697 1.6722 2.2538 1.4743 3.4234 1.5216 1.8886 1.6776 1.3583 1.5529 4.0966 1.1019 1.1488 1.0936 1.2577 1.1320 1.2771 1.0952 1.3132 1.5436 8.1925 7.9651 9.9870 10.1052 11.9952 1.0736 1.0826 1.0691 1.0717 1.0595 1.0602 1.0405 1.0585 1.0859 1.1044 1.1025 1.0961 1.0903 1.0896 1.1034 1.1031 1.1027 1.0900 1.0907 1.0663 0.0009 0.0060 0.0047 0.0089 0.0094 0.0113 0.0274 0.0643 0.0547 0.0731 0.1315 0.1310 0.0482 0.0881 0.0735 0.0820 0.1802 0.1613 0.0563 0.2100 0.3099 0.2720 0.2985 0.2245 0.4546 0.6286 0.4457 1.0328 0.4580 0.3044 0.5207 0.4833 0.6202 0.6423 0.8468 0.9115 0.8033 1.0044 1.1402 1.7475 1.0951 1.6850 1.8103 1.5640 2.5087 1.4734 3.0897 0.5968 1.0925 1.5589 1.1884 0.6687 1.2940 1.0516 1.1694 1.3533 0.7707 1.6170 1.0876 1.4298 1.0172 1.3410 1.3050 1.8666 1.5471 2.1565 1.3196 1.6333 1.7010 1.4377 1.5239 1.1731 1.6141 1.4273 1.5888 1.3114 1.4332 1.5859 2.6727 1.4519 2.7383 1.7796 1.7663 1.4854 1.5633 2.9533 4.3846 1.6360 1.8726 2.5382 1.6819 3.9619 1.7699 2.2302 1.9921 1.6183 1.9209 5.2696 1.4287 1.4928 1.4371 1.6631 1.4994 1.7063 1.4641 1.7782 2.0977 12.0611 12.5091 15.8653 16.5019 20.5185 5.4993 5.6197 5.6675 5.7978 5.7661 5.7994 5.7138 5.8278 6.0784 6.2019 6.2222 6.2052 6.1786 6.1891 6.2783 6.3595 6.3819 6.6437 6.7059 9.0763 4.3454 0.5249 6.2620 3.2427 0.1174 0.9230 4.4620 2.1108 3.3692 6.4848 0.8813 4.8079 0.7050 6.1142 12.2847 3.8806 1.0693 7.4761 143.9193 24.4963 12.2141 6.2740 4.0521 6.3756 3.9550 10.8622 0.5887 1.9962 3.4518 4.9740 16.2297 2.8501 8.3565 0.5956 5.4551 24.7379 4.7432 0.1318 77.6465 16.8388 12.8919 20.6865 12.6657 47.5394 7.0063 15.0140 37.9637 4.4888 3.9806 60.4716 2.2444 18.3850 27.0296 22.0141 16.2389 66.8215 7.7114 4.3392 0.6573 5.6804 6.9393 22.3308 35.1278 139.3680 95.4076 54.0841 12.5613 4.0227 20.8524 61.4217 24.7160 8.3241 53.1530 10.7080 95.6089 26.1128 74.3550 137.0092 191.8059 26.1248 50.1193 34.1343 15.1036 3.1470 72.9614 308.4620 493.6138 15.2090 24.2744 13.3496 34.2695 101.4250 17.4047 43.4839 37.8720 20.7794 13.4315 544.7977 6.8532 29.1425 20.1812 9.2300 6.4266 18.3422 4.9004 14.6145 116.6708 159.0036 17.9252 269.0474 12.7707 1272.0678 106.0540 94.2299 115.9414 30.7365 46.6512 45.9343 39.4334 21.9791 41.3458 59.3520 78.3459 43.0596 25.7095 38.6350 42.3107 38.6832 45.8674 5.0074 8.2804 26.4258 0.04 -0.07 0.03 0.05 0.12 0.11 0.03 0.00 0.06 0.01 0.05 0.03 -0.02 0.05 0.02 0.00 -0.07 -0.03 -0.02 -0.01 -0.03 -0.01 -0.04 -0.03 -0.04 -0.02 -0.05 -0.03 -0.04 -0.04 -0.04 -0.03 -0.04 -0.01 -0.02 -0.02 -0.00 -0.05 -0.02 -0.04 -0.14 -0.15 0.01 0.13 0.01 -0.00 -0.11 -0.05 0.05 0.17 0.11 0.01 0.11 0.01 0.01 -0.02 0.01 0.02 -0.05 0.01 -0.05 -0.04 -0.05 -0.02 0.01 -0.01 0.02 -0.03 0.03 0.01 -0.00 0.03 -0.00 0.01 0.01 -0.00 0.04 0.02 0.06 0.25 0.14 -0.05 -0.00 -0.05 -0.03 -0.06 -0.04 -0.03 -0.05 -0.04 -0.05 -0.03 -0.05 -0.04 -0.02 -0.04 -0.05 -0.29 -0.18 -0.09 -0.06 -0.28 -0.04 0.21 -0.09 0.04 0.16 0.09 0.05 -0.20 0.07 -0.03 -0.16 -0.13 0.06 0.32 0.14 0.11 0.10 0.23 -0.05 0.19 -0.11 -0.07 -0.04 -0.07 -0.04 -0.05 -0.05 -0.05 -0.02 -0.05 -0.03 0.02 -0.02 0.03 -0.03 0.06 -0.01 -0.00 0.03 0.00 0.02 0.04 -0.02 -0.02 0.07 0.09 -0.08 -0.59 -0.06 0.13 0.65 -0.00 0.00 -0.01 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