Gaussian 16 GINC-PRIDE SGERVASONI NEW-compound opt 6-31G** ES64L-G16RevA.03 20-Nov-2025 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 49 49 (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 444.3597999999997 0 1 AuxInfo=1/0/N:15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;8;9;10;12;13;14;3;4;5;6;7;1;2;11;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nS0S0O0O0O0O0O0N0N0N0H0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.544,.187,1.248;-3.803,1.193,-.534;.114,-3.78,-1.139;-3.399,-3.239,.104;4.249,-1.926,1.187;-2.839,-2.139,-1.821;4.296,4.827,.297;-.532,-2.067,.348;2.452,-1.685,-.259;5.963,-1.188,-.85;6.419,-1.05,.164;-6.212,1.238,.71;-7.367,1.872,.455;-7.436,2.673,-.621;.422,-1.614,1.343;1.48,-2.416,.554;.274,-2.963,-.262;-1.8,-1.592,.246;-2.181,-.454,.874;-1.217,.439,1.653;-3.588,.094,.877;3.779,-1.498,.134;-2.722,-2.332,-.627;4.587,-.685,-.872;4.508,.794,-.558;3.994,1.659,-1.507;4.954,1.247,.671;-5.49,1.682,-.298;3.922,3.021,-1.218;4.883,2.61,.96;4.367,3.497,.015;-6.2,2.544,-1.111;.218,-2.012,2.344;1.955,-3.207,1.148;2.157,-1.273,-1.141;-1.426,1.494,1.449;-1.36,.274,2.727;-3.781,.625,1.816;-4.315,-.723,.823;4.188,-.878,-1.876;5.97,-2.173,-1.115;6.512,-.705,-1.56;3.644,1.3,-2.471;5.364,.573,1.417;3.519,3.708,-1.958;5.233,2.968,1.924;-5.918,3.078,-2.006;-8.171,1.749,1.061;4.645,4.978,1.192; g16 /usr/local/g16/l1.exe "/home/sgervasoni/Work/ab-db/new_set/cephalosporins/cefatrizine_0/geom/Gau-2399506.inp" -scrdir="/home/sgervasoni/Work/ab-db/new_set/cephalosporins/cefatrizine_0/geom/" NProcShared=48 Mem=54Gb 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 NEW-compound 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 R50 R51 R52 1 1 2 2 3 4 5 6 7 7 8 8 8 9 9 9 10 10 10 10 12 12 13 13 14 15 15 16 16 18 18 19 19 20 20 21 21 22 24 24 25 25 26 26 27 27 28 29 29 30 30 32 15 20 21 28 17 23 22 23 31 49 15 17 18 16 22 35 11 24 41 42 13 28 14 48 32 16 33 17 34 19 23 20 21 36 37 38 39 24 25 40 26 27 29 43 30 44 32 31 45 31 46 47 1.8076 1.8245 1.8014 1.7722 1.2092 1.3473 1.23 1.2151 1.3614 0.9724 1.451 1.3508 1.3579 1.4629 1.3965 1.0172 1.1203 1.4652 1.02 1.0192 1.342 1.317 1.3432 1.0143 1.3358 1.5444 1.0964 1.5555 1.0973 1.3545 1.4696 1.5276 1.51 1.0947 1.096 1.0959 1.095 1.5251 1.514 1.0975 1.3831 1.3837 1.3942 1.0866 1.3951 1.0858 1.3813 1.3946 1.0872 1.395 1.0863 1.0797 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 21 31 15 15 17 16 16 22 11 11 11 24 24 41 13 12 12 14 13 1 1 1 8 8 16 9 9 9 15 15 17 3 3 8 8 8 19 18 18 20 1 1 1 19 19 36 2 2 2 19 19 38 5 5 9 4 4 6 10 10 10 22 22 25 24 24 26 25 25 29 25 25 30 2 2 12 26 26 31 27 27 31 7 7 29 14 14 28 1 2 7 8 8 8 9 9 9 10 10 10 10 10 10 12 13 13 13 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 20 28 49 17 18 18 22 35 35 24 41 42 41 42 42 28 14 48 48 32 8 16 33 16 33 33 15 17 34 17 34 34 8 16 16 19 23 23 20 21 21 19 36 37 36 37 37 19 38 39 38 39 39 9 24 24 6 18 18 22 25 40 25 40 40 26 27 27 29 43 43 30 44 44 12 32 32 31 45 45 31 46 46 29 30 30 28 47 47 93.4861 100.2326 108.8821 97.149 123.7977 139.0532 122.8102 119.4441 117.7322 110.7038 110.5658 110.6635 109.5143 109.4332 105.8394 99.6204 118.565 120.7569 120.6781 100.8786 108.6263 116.3795 114.9753 86.4429 112.9807 113.9163 118.6598 113.5362 111.9263 85.3815 113.2241 111.4749 134.1665 136.1086 89.5682 121.4494 117.0214 121.4667 123.3722 124.6078 112.0153 114.5293 106.0235 108.825 110.3571 109.231 107.6261 109.3341 110.7646 109.715 109.9783 110.3521 106.6705 123.8765 123.2138 112.9033 126.274 109.3846 124.3414 107.7364 112.4104 107.1448 110.8734 108.4868 110.0321 119.2106 119.157 121.6323 119.2043 121.4529 119.3428 119.1727 121.9211 118.9051 122.0563 125.6677 112.276 120.0153 119.6941 120.2906 119.9802 119.3028 120.717 119.9957 120.009 119.9952 108.66 119.8663 131.4737 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 20 15 15 15 28 28 28 21 21 49 49 17 17 17 18 18 18 15 15 18 18 15 15 17 17 22 22 22 35 35 35 16 16 35 35 11 11 11 41 41 41 42 42 42 28 28 13 13 12 48 13 13 1 1 1 8 8 8 33 33 33 9 9 15 15 34 34 8 8 23 23 8 8 19 19 18 18 18 21 21 21 18 18 18 20 20 20 5 5 5 9 9 9 10 10 22 22 40 40 24 24 27 27 24 24 26 26 25 25 43 43 25 25 44 44 2 2 12 12 26 26 45 45 27 27 46 46 1 1 1 1 1 1 2 2 2 2 2 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 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 24 24 24 24 24 24 25 25 25 25 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 15 15 15 20 20 20 21 21 21 28 28 31 31 15 15 15 15 15 15 17 17 17 17 18 18 18 18 16 16 16 16 16 16 22 22 22 22 24 24 24 24 24 24 24 24 24 13 13 28 28 14 14 32 32 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 19 19 19 19 23 23 23 23 20 20 20 20 20 20 21 21 21 21 21 21 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 29 30 30 30 30 32 32 32 32 31 31 31 31 31 31 31 31 8 16 33 19 36 37 19 38 39 12 32 29 30 1 16 33 1 16 33 3 16 3 16 19 23 19 23 15 17 34 15 17 34 5 24 5 24 22 25 40 22 25 40 22 25 40 14 48 2 32 32 32 28 47 9 17 34 9 17 34 9 17 34 3 8 3 8 3 8 20 21 20 21 4 6 4 6 1 36 37 1 36 37 2 38 39 2 38 39 10 25 40 10 25 40 26 27 26 27 26 27 29 43 29 43 30 44 30 44 31 45 31 45 31 46 31 46 14 47 14 47 7 30 7 30 7 29 7 29 60.9913 156.3896 -66.7062 -46.6394 -168.5702 75.9143 179.9774 -58.6722 58.8291 -0.0321 -179.9957 179.9125 0.007 126.3379 9.6694 -104.8396 -53.6171 -170.2855 75.2055 174.5834 -9.5814 -5.4738 170.3615 14.7616 -168.075 -165.1701 11.9933 103.9481 -158.1211 -30.8363 -74.6878 23.243 150.5279 0.0545 -179.057 178.7124 -0.3991 -61.625 60.8235 -178.1803 60.5402 -177.0112 -56.0151 176.1414 -61.4101 59.586 0.0163 179.9824 -179.9719 -0.0038 -0.0215 -179.9876 0.0166 179.9982 -3.0411 -117.3975 131.1944 106.0079 -8.3486 -119.7567 -140.3922 105.2513 -6.1568 65.3291 -110.3615 -175.3535 8.9558 -62.1907 122.1186 4.6467 -176.2027 -172.3906 6.7601 92.877 -87.1157 -89.9601 90.0472 18.885 138.4199 -103.4484 -160.3609 -40.8261 77.3056 -89.6274 148.5474 31.1336 89.6075 -32.2176 -149.6314 34.3335 -89.0571 150.009 -146.5482 90.0613 -30.8727 118.7357 -61.1633 -120.6055 59.4956 -0.5891 179.5119 -179.9648 0.1422 -0.0684 -179.9614 179.9156 0.2828 0.0192 -179.6136 0.092 -179.9754 179.9873 -0.0801 0.0064 -179.9699 179.6504 -0.3259 179.9579 -0.0208 -0.0087 -179.9875 -179.9731 -0.0676 0.0947 -179.9998 179.9235 0.018 -0.1005 179.994 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 49 1.00e+00 60 F Berny optimization. local minimum Step number 75 out of a maximum of 280 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00057 0.00137 0.00319 0.00408 0.00512 0.00589 0.00659 0.00797 0.00960 0.01088 0.01362 0.01498 0.01548 0.01642 0.01709 0.01848 0.02040 0.02142 0.02148 0.02162 0.02169 0.02175 0.02190 0.02219 0.02253 0.02292 0.02322 0.02396 0.02441 0.02920 0.03515 0.03793 0.04090 0.04844 0.05358 0.05529 0.05571 0.05748 0.06014 0.06346 0.06419 0.06571 0.06759 0.07163 0.07375 0.07608 0.07872 0.08650 0.08952 0.10903 0.11227 0.12071 0.12584 0.12689 0.13990 0.15237 0.15633 0.15782 0.15910 0.15957 0.15994 0.16000 0.16027 0.16050 0.16155 0.16192 0.16850 0.17701 0.18592 0.20215 0.21028 0.21503 0.21961 0.22092 0.22601 0.22985 0.23202 0.23571 0.23748 0.24219 0.24550 0.24989 0.25038 0.25321 0.25590 0.25716 0.26254 0.26542 0.26957 0.27799 0.28464 0.28894 0.29594 0.31257 0.32154 0.32381 0.33766 0.34004 0.34042 0.34117 0.34198 0.34267 0.34526 0.34587 0.35049 0.35111 0.35166 0.35239 0.35309 0.35546 0.36109 0.37043 0.38752 0.40158 0.41392 0.42602 0.43364 0.44171 0.44574 0.44645 0.44718 0.44892 0.45534 0.46497 0.47234 0.47874 0.48434 0.48904 0.49437 0.49988 0.51050 0.52821 0.53134 0.53298 0.57275 0.63076 0.64560 0.70908 0.80620 0.95095 1.00822 -4.30115899e-12 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 R50 R51 R52 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 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 3.46723 3.48327 3.53560 3.34392 2.28685 2.36765 2.32922 2.38166 2.56597 1.82973 2.76068 2.61524 2.66225 2.71925 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0.10318 -1.88331 -2.11944 2.11286 0.12638 0.87692 -2.21236 2.98039 -0.10889 -1.33843 1.85547 0.03779 -3.07796 3.11309 -0.00266 0.56082 -2.60383 -2.51623 0.60230 0.36646 2.44811 -1.79738 -2.79928 -0.71762 1.32007 -1.51842 2.67428 0.51702 1.64623 -0.44426 -2.60151 0.35974 -1.74962 2.36442 -2.81373 1.36010 -0.80905 1.86186 -1.26974 -2.38575 0.76583 -0.21048 2.94111 -3.13041 0.01273 0.00142 -3.13863 3.12628 -0.01802 -0.00539 3.13350 0.00253 -3.13818 -3.14060 0.00188 0.00536 -3.14112 -3.13356 0.00314 -3.10097 0.04475 -0.00267 -3.14013 3.14150 -0.00258 -0.00096 3.13814 3.13762 -0.00134 0.00092 -3.13805 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000043 0.000007 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -3.838607e-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 R50 R51 R52 1 1 2 2 3 4 5 6 7 7 8 8 8 9 9 9 10 10 10 10 12 12 13 13 14 15 15 16 16 18 18 19 19 20 20 21 21 22 24 24 25 25 26 26 27 27 28 29 29 30 30 32 15 20 21 28 17 23 22 23 31 49 15 17 18 16 22 35 11 24 41 42 13 28 14 48 32 16 33 17 34 19 23 20 21 36 37 38 39 24 25 40 26 27 29 43 30 44 32 31 45 31 46 47 1.8348 1.8433 1.871 1.7695 1.2102 1.2529 1.2326 1.2603 1.3579 0.9682 1.4609 1.3839 1.4088 1.439 1.3474 1.0124 1.0363 1.5204 1.0239 1.0224 1.3334 1.3406 1.3273 1.0107 1.3356 1.5609 1.0921 1.5555 1.0904 1.3537 1.543 1.5164 1.5043 1.0944 1.0967 1.092 1.0864 1.5447 1.5121 1.0902 1.4026 1.4031 1.3896 1.086 1.3906 1.086 1.4128 1.4015 1.0845 1.4022 1.0862 1.0795 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 21 31 15 15 17 16 16 22 11 11 11 24 24 41 13 12 12 14 13 1 1 1 8 8 16 9 9 9 15 15 17 3 3 8 8 8 19 18 18 20 1 1 1 19 19 36 2 2 2 19 19 38 5 5 9 4 4 6 10 10 10 22 22 25 24 24 26 25 25 29 25 25 30 2 2 12 26 26 31 27 27 31 7 7 29 14 14 28 1 2 7 8 8 8 9 9 9 10 10 10 10 10 10 12 13 13 13 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 20 28 49 17 18 18 22 35 35 24 41 42 41 42 42 28 14 48 48 32 8 16 33 16 33 33 15 17 34 17 34 34 8 16 16 19 23 23 20 21 21 19 36 37 36 37 37 19 38 39 38 39 39 9 24 24 6 18 18 22 25 40 25 40 40 26 27 27 29 43 43 30 44 44 12 32 32 31 45 45 31 46 46 29 30 30 28 47 47 93.8261 102.5121 109.952 95.2815 126.5705 133.8337 122.5685 118.4104 119.0178 106.2487 107.7174 110.2525 112.3331 111.8946 108.3066 103.3343 116.4016 121.6312 121.9579 103.2901 110.8596 117.2254 109.7716 88.0596 113.3737 115.9367 119.5295 116.3812 108.1665 84.868 112.6688 113.929 134.1519 134.6869 91.0836 118.8315 115.8777 125.1906 125.1867 121.1543 113.6444 116.7977 105.2311 108.2382 109.317 110.1551 106.5462 113.1917 106.3039 103.8356 111.4625 111.4743 110.2027 124.9722 119.343 115.6568 128.5647 115.1802 116.2392 104.1799 111.4004 107.0253 112.6092 110.9897 110.3516 119.7389 121.2644 118.9943 120.7762 119.8947 119.329 120.6389 120.362 118.9989 124.7758 127.0478 108.1268 119.7918 121.0 119.2082 119.854 120.068 120.0774 117.3217 122.7341 119.944 108.843 121.6036 129.5529 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 20 20 15 15 15 28 28 28 21 21 49 49 17 17 17 18 18 18 15 15 18 18 15 15 17 17 22 22 22 35 35 35 16 16 35 35 11 11 11 41 41 41 42 42 42 28 28 13 13 12 48 13 13 1 1 1 8 8 8 33 33 33 9 9 15 15 34 34 8 8 23 23 8 8 19 19 18 18 18 21 21 21 18 18 18 20 20 20 5 5 5 9 9 9 10 10 22 22 40 40 24 24 27 27 24 24 26 26 25 25 43 43 25 25 44 44 2 2 12 12 26 26 45 45 27 27 46 1 1 1 1 1 1 2 2 2 2 2 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 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 24 24 24 24 24 24 25 25 25 25 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 15 15 15 20 20 20 21 21 21 28 28 31 31 15 15 15 15 15 15 17 17 17 17 18 18 18 18 16 16 16 16 16 16 22 22 22 22 24 24 24 24 24 24 24 24 24 13 13 28 28 14 14 32 32 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 19 19 19 19 23 23 23 23 20 20 20 20 20 20 21 21 21 21 21 21 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 29 30 30 30 30 32 32 32 32 31 31 31 31 31 31 31 8 16 33 19 36 37 19 38 39 12 32 29 30 1 16 33 1 16 33 3 16 3 16 19 23 19 23 15 17 34 15 17 34 5 24 5 24 22 25 40 22 25 40 22 25 40 14 48 2 32 32 32 28 47 9 17 34 9 17 34 9 17 34 3 8 3 8 3 8 20 21 20 21 4 6 4 6 1 36 37 1 36 37 2 38 39 2 38 39 10 25 40 10 25 40 26 27 26 27 26 27 29 43 29 43 30 44 30 44 31 45 31 45 31 46 31 46 14 47 14 47 7 30 7 30 7 29 7 54.2475 153.1817 -71.7765 -44.4882 -165.9284 80.4628 -107.0599 15.6272 131.897 36.6871 -146.183 179.7578 -0.0953 111.8374 -6.6492 -124.1725 -47.326 -165.8125 76.6641 -170.3603 6.6698 -13.6903 163.3398 12.9011 -163.6494 -137.6916 45.7579 123.2443 -137.1887 -7.4521 -56.0899 43.4771 173.2138 0.9862 -177.0708 -179.6835 2.2595 -24.0958 97.5663 -141.7258 93.4474 -144.8904 -24.1826 -144.4749 -22.8128 97.8951 -0.6976 178.2143 178.0665 0.4766 0.6036 -178.3045 -0.2454 179.5405 10.8841 -106.623 139.5599 123.4187 5.9116 -107.9055 -121.4347 121.0582 7.2411 50.2438 -126.7589 170.7636 -6.2391 -76.6865 106.3107 2.1651 -176.3541 178.367 -0.1522 32.1323 -149.1891 -144.1697 34.5089 20.9964 140.2664 -102.9822 -160.3869 -41.1169 75.6345 -86.9991 153.2251 29.6233 94.322 -25.4538 -149.0556 20.6115 -100.2459 135.471 -161.215 77.9276 -46.3554 106.677 -72.7503 -136.6935 43.8792 -12.0596 168.513 -179.359 0.7296 0.0813 -179.8301 179.1227 -1.0324 -0.3089 179.5361 0.1449 -179.8043 -179.9432 0.1076 0.3074 -179.9728 -179.5397 0.1802 -177.6726 2.5639 -0.153 -179.9164 179.9947 -0.1478 -0.0552 179.8023 179.7725 -0.077 0.0527 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 0 444.3597999999997 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0.66149 0.66604 0.66881 0.68224 0.68287 0.69160 0.69760 0.70599 0.71441 0.72360 0.72382 0.73074 0.73784 0.74185 0.75425 0.75765 0.76016 0.76237 0.76856 0.77373 0.78093 0.78824 0.79292 0.80012 0.80535 0.80665 0.81125 0.81211 0.81611 0.81928 0.82594 0.83159 0.84008 0.84649 0.84979 0.85513 0.86042 0.86824 0.87113 0.87544 0.88144 0.88585 0.88801 0.89839 0.90297 0.90798 0.91286 0.91947 0.92514 0.92639 0.93565 0.94070 0.95017 0.95278 0.95987 0.96596 0.97125 0.97717 0.98813 0.99527 1.01036 1.01709 1.01884 1.02617 1.02945 1.04053 1.04275 1.05719 1.06038 1.08175 1.08878 1.09278 1.09679 1.10429 1.11991 1.13014 1.13032 1.14752 1.15545 1.16501 1.16918 1.18425 1.18670 1.19192 1.20283 1.20364 1.20946 1.21823 1.24519 1.25085 1.26791 1.28285 1.29354 1.29493 1.30755 1.31859 1.32080 1.34312 1.35219 1.35729 1.36583 1.37369 1.37789 1.38248 1.38558 1.39012 1.40524 1.41304 1.42700 1.44042 1.45146 1.47770 1.48073 1.48399 1.50429 1.51294 1.51797 1.53087 1.54222 1.54659 1.56356 1.57226 1.58104 1.59044 1.59281 1.61553 1.62819 1.65048 1.66790 1.67806 1.68407 1.70120 1.70948 1.71692 1.73228 1.73552 1.74363 1.75093 1.76415 1.76898 1.77422 1.77735 1.78880 1.79140 1.80852 1.82045 1.83317 1.84153 1.84631 1.84746 1.86297 1.86495 1.87448 1.88185 1.88771 1.89523 1.90082 1.90420 1.90998 1.91321 1.92556 1.92795 1.93912 1.94216 1.94888 1.95792 1.95834 1.96588 1.97310 1.97778 1.98252 1.98612 1.99871 2.02513 2.03140 2.03449 2.03744 2.04832 2.05453 2.06985 2.07251 2.08572 2.09176 2.09856 2.10003 2.12661 2.13598 2.14018 2.14333 2.16053 2.16328 2.17320 2.17857 2.18449 2.20375 2.21201 2.21714 2.22854 2.23477 2.24353 2.24918 2.26088 2.26587 2.27362 2.28410 2.29083 2.30052 2.30925 2.31708 2.32662 2.32837 2.33857 2.34817 2.34892 2.37539 2.38764 2.39828 2.40531 2.40651 2.42103 2.43238 2.44261 2.45481 2.46103 2.47190 2.47619 2.48143 2.49345 2.49699 2.50336 2.51746 2.53527 2.54252 2.54922 2.55617 2.55900 2.56641 2.57166 2.57963 2.58941 2.59358 2.59843 2.60028 2.60435 2.60754 2.61743 2.62377 2.63327 2.64338 2.65473 2.66546 2.67203 2.68149 2.68897 2.70853 2.71074 2.71605 2.72040 2.72749 2.73880 2.74996 2.75856 2.77599 2.77847 2.78710 2.80277 2.81245 2.83192 2.84419 2.85579 2.87371 2.88144 2.88652 2.90356 2.92240 2.93938 2.94520 2.94763 2.97774 3.00342 3.02994 3.04244 3.04778 3.06772 3.07725 3.10675 3.11715 3.12373 3.14738 3.17382 3.22351 3.23984 3.26971 3.29117 3.29476 3.31260 3.31832 3.34500 3.35342 3.36579 3.40500 3.41991 3.44283 3.45290 3.46691 3.48396 3.49441 3.50244 3.50819 3.70672 3.82708 3.88607 3.89581 3.93248 3.97164 4.03288 4.04221 4.11747 4.12820 4.13405 4.14213 4.16621 4.18008 4.19586 4.21724 4.23309 4.29238 4.29949 4.36568 4.39953 4.41819 4.43983 4.45137 4.49469 4.49936 4.52228 4.61267 4.65184 4.70924 4.82990 4.94607 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 47 48 49 S S O O O O O N N N H N N N 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 0.066019 0.101090 -0.505404 -0.634954 -0.551738 -0.625120 -0.564414 -0.481966 -0.500839 -0.504803 0.367035 -0.312726 -0.093116 -0.291560 -0.063476 -0.071064 0.582057 0.211504 0.057782 -0.407205 -0.367622 0.660242 0.483255 -0.167740 0.094645 -0.120435 -0.121573 0.035441 -0.114957 -0.136029 0.336552 0.043174 0.171483 0.183694 0.315278 0.173201 0.165152 0.149913 0.163593 0.199969 0.382486 0.373285 0.126009 0.126469 0.119698 0.125180 0.138648 0.333521 0.350366 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 36.8374 18.1034 2.8208 41.1422 -99.9607 -254.6296 -172.4760 -54.8612 -39.2381 4.0295 75.7280 -78.9408 3.2128 -54.8612 -39.2381 4.0295 1149.6118 437.1743 4.8989 262.3836 74.3891 -62.9702 109.4717 56.9424 104.0919 74.3430 -12885.7181 -7969.6424 -960.3551 -1287.5011 -1190.3075 -1218.2126 170.2536 -223.0828 -13.4911 -4408.9054 -2542.8754 -1167.1897 367.0582 -132.3458 -75.2297 0 -2197.7558098 2.81E-9 1.764E-6 56.3019449,-58.6905477,2.3886028,-40.787953,-29.1725876,2.9958698 C01 [X(C18H18N6O5S2)] 14.4929552 7.1224188 1.1097944 0.000000189 0.000000608 0.000000025 -0.000000417 0.000000081 0.000001343 -0.000000952 -0.000001394 0.000003895 -0.000000914 0.000000701 0.000005255 -0.000000078 -0.000000074 0.000001550 -0.000000985 -0.000000238 0.000004203 0.000000974 0.000000094 -0.000005652 -0.000001139 0.000000636 0.000002803 -0.000000290 -0.000000564 0.000001205 -0.000000439 -0.000001938 -0.000000283 -0.000000322 -0.000000924 0.000000463 0.000000250 0.000001033 -0.000000679 0.000000473 0.000000927 -0.000002028 0.000000416 0.000000537 -0.000001527 0.000000112 0.000001747 0.000001773 -0.000000494 -0.000000137 0.000002074 -0.000000106 -0.000000264 0.000003040 0.000000154 0.000000521 0.000003055 -0.000000291 0.000001114 0.000002003 0.000000338 0.000001616 0.000000577 0.000000282 0.000001271 0.000002322 -0.000000423 -0.000000441 0.000000486 -0.000000279 0.000000292 0.000004823 -0.000000422 -0.000002026 -0.000000383 -0.000000042 -0.000001058 -0.000001652 -0.000000034 -0.000002201 -0.000002828 0.000000419 0.000000227 -0.000002134 0.000000212 0.000000266 0.000000126 0.000000289 -0.000001620 -0.000004066 0.000000706 0.000000680 -0.000003448 0.000000572 -0.000000318 -0.000004439 0.000000076 -0.000000308 -0.000000483 0.000000317 0.000002105 0.000001910 -0.000000228 0.000000776 0.000002700 -0.000000454 -0.000001398 0.000000581 0.000000408 0.000001263 -0.000000227 0.000000533 0.000002683 0.000000548 0.000000230 0.000002277 0.000001557 -0.000000126 0.000001669 0.000003233 -0.000000571 -0.000002606 -0.000000244 -0.000000749 -0.000002562 0.000000397 -0.000000262 -0.000001909 -0.000001087 -0.000000348 -0.000003080 -0.000002543 0.000000404 0.000000895 -0.000001280 0.000000210 -0.000002315 -0.000004877 0.000000986 0.000001669 -0.000003651 -0.000000254 -0.000000711 0.000000124 0.000000868 0.000001346 -0.000002823 0.000001205 0.000001051 -0.000005736 444.3597999999997 AuxInfo=1/0/N:15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;8;9;10;12;13;14;3;4;5;6;7;1;2;11;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nS0S0O0O0O0O0O0N0N0N0H0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0661,.266,.8364;-4.756,-.2245,-.9091;.2692,-3.6032,-1.3488;-2.366,-4.5408,.1858;4.2423,-2.1019,.7435;-3.899,-3.1969,-.7994;4.2425,4.9604,.7847;-.6706,-2.3619,.4647;2.3439,-1.3906,-.3188;5.9224,-.9712,-.8744;5.9709,-1.517,.0053;-4.4534,2.2665,.2475;-5.0972,3.4311,.162;-6.1505,3.4654,-.6449;.25,-1.5032,1.2058;1.424,-2.1933,.4428;.2983,-2.9049,-.3609;-2.066,-2.2005,.3565;-2.6208,-1.0318,.755;-1.8529,.1666,1.2782;-4.1118,-.8327,.7388;3.6732,-1.4055,-.0994;-2.8497,-3.4326,-.1423;4.5044,-.4298,-.9614;4.4267,.996,-.4641;4.2623,2.0447,-1.3809;4.5279,1.2971,.9026;-5.1566,1.4643,-.5644;4.2015,3.364,-.9487;4.4729,2.6145,1.3441;4.3083,3.6546,.4181;-6.2137,2.2189,-1.1203;.2206,-1.6662,2.2853;2.0034,-2.8623,1.0798;1.9719,-.7852,-1.04;-2.2987,1.0838,.8811;-1.9402,.2241,2.3699;-4.4245,-.0955,1.4812;-4.6398,-1.7693,.8946;4.2061,-.4828,-2.0087;6.1449,-1.6051,-1.647;6.6169,-.221,-.8642;4.1796,1.8282,-2.4419;4.648,.5018,1.6325;4.0713,4.1774,-1.6541;4.5526,2.8371,2.4042;-6.9843,1.9161,-1.8131;-4.8067,4.2379,.697;4.3236,5.0381,1.7464; Gaussian 16 GINC-PRIDE SGERVASONI NEW-compound 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 0 0 0 444.3597999999997 AuxInfo=1/0/N:15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;8;9;10;12;13;14;3;4;5;6;7;1;2;11;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nS0S0O0O0O0O0O0N0N0N0H0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0661,.266,.8364;-4.756,-.2245,-.9091;.2692,-3.6032,-1.3488;-2.366,-4.5408,.1858;4.2423,-2.1019,.7435;-3.899,-3.1969,-.7994;4.2425,4.9604,.7847;-.6706,-2.3619,.4647;2.3439,-1.3906,-.3188;5.9224,-.9712,-.8744;5.9709,-1.517,.0053;-4.4534,2.2665,.2475;-5.0972,3.4311,.162;-6.1505,3.4654,-.6449;.25,-1.5032,1.2058;1.424,-2.1933,.4428;.2983,-2.9049,-.3609;-2.066,-2.2005,.3565;-2.6208,-1.0318,.755;-1.8529,.1666,1.2782;-4.1118,-.8327,.7388;3.6732,-1.4055,-.0994;-2.8497,-3.4326,-.1423;4.5043,-.4298,-.9614;4.4267,.996,-.4641;4.2623,2.0447,-1.3809;4.5279,1.2971,.9026;-5.1566,1.4643,-.5644;4.2015,3.364,-.9487;4.4729,2.6145,1.3441;4.3083,3.6546,.4181;-6.2137,2.2189,-1.1203;.2206,-1.6662,2.2853;2.0034,-2.8623,1.0798;1.9719,-.7852,-1.04;-2.2987,1.0838,.8811;-1.9402,.2241,2.3699;-4.4245,-.0955,1.4812;-4.6398,-1.7693,.8946;4.2061,-.4828,-2.0087;6.1449,-1.6051,-1.647;6.6169,-.221,-.8642;4.1796,1.8282,-2.4419;4.648,.5018,1.6325;4.0713,4.1774,-1.6541;4.5526,2.8371,2.4042;-6.9843,1.9161,-1.8131;-4.8067,4.2379,.697;4.3236,5.0381,1.7464; NEW-compound opt 6-31G** Redundant internal coordinates found in file. (old form). Charge = 0 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 R50 R51 R52 1 1 2 2 3 4 5 6 7 7 8 8 8 9 9 9 10 10 10 10 12 12 13 13 14 15 15 16 16 18 18 19 19 20 20 21 21 22 24 24 25 25 26 26 27 27 28 29 29 30 30 32 15 20 21 28 17 23 22 23 31 49 15 17 18 16 22 35 11 24 41 42 13 28 14 48 32 16 33 17 34 19 23 20 21 36 37 38 39 24 25 40 26 27 29 43 30 44 32 31 45 31 46 47 1.8348 1.8433 1.871 1.7695 1.2102 1.2529 1.2326 1.2603 1.3579 0.9682 1.4609 1.3839 1.4088 1.439 1.3474 1.0124 1.0363 1.5204 1.0239 1.0224 1.3334 1.3406 1.3273 1.0107 1.3356 1.5609 1.0921 1.5555 1.0904 1.3537 1.543 1.5164 1.5043 1.0944 1.0967 1.092 1.0864 1.5447 1.5121 1.0902 1.4026 1.4031 1.3896 1.086 1.3906 1.086 1.4128 1.4015 1.0845 1.4022 1.0862 1.0795 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 15 21 31 15 15 17 16 16 22 11 11 11 24 24 41 13 12 12 14 13 1 1 1 8 8 16 9 9 9 15 15 17 3 3 8 8 8 19 18 18 20 1 1 1 19 19 36 2 2 2 19 19 38 5 5 9 4 4 6 10 10 10 22 22 25 24 24 26 25 25 29 25 25 30 2 2 12 26 26 31 27 27 31 7 7 29 14 14 28 1 2 7 8 8 8 9 9 9 10 10 10 10 10 10 12 13 13 13 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 20 28 49 17 18 18 22 35 35 24 41 42 41 42 42 28 14 48 48 32 8 16 33 16 33 33 15 17 34 17 34 34 8 16 16 19 23 23 20 21 21 19 36 37 36 37 37 19 38 39 38 39 39 9 24 24 6 18 18 22 25 40 25 40 40 26 27 27 29 43 43 30 44 44 12 32 32 31 45 45 31 46 46 29 30 30 28 47 47 93.8261 102.5121 109.952 95.2815 126.5705 133.8337 122.5685 118.4104 119.0178 106.2487 107.7174 110.2525 112.3331 111.8946 108.3066 103.3343 116.4016 121.6312 121.9579 103.2901 110.8596 117.2254 109.7716 88.0596 113.3737 115.9367 119.5295 116.3812 108.1665 84.868 112.6688 113.929 134.1519 134.6869 91.0836 118.8315 115.8777 125.1906 125.1867 121.1543 113.6444 116.7977 105.2311 108.2382 109.317 110.1551 106.5462 113.1917 106.3039 103.8356 111.4625 111.4743 110.2027 124.9722 119.343 115.6568 128.5647 115.1802 116.2392 104.1799 111.4004 107.0253 112.6092 110.9897 110.3516 119.7389 121.2644 118.9943 120.7762 119.8947 119.329 120.6389 120.362 118.9989 124.7758 127.0478 108.1268 119.7918 121.0 119.2082 119.854 120.068 120.0774 117.3217 122.7341 119.944 108.843 121.6036 129.5529 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 20 20 20 15 15 15 28 28 28 21 21 49 49 17 17 17 18 18 18 15 15 18 18 15 15 17 17 22 22 22 35 35 35 16 16 35 35 11 11 11 41 41 41 42 42 42 28 28 13 13 12 48 13 13 1 1 1 8 8 8 33 33 33 9 9 15 15 34 34 8 8 23 23 8 8 19 19 18 18 18 21 21 21 18 18 18 20 20 20 5 5 5 9 9 9 10 10 22 22 40 40 24 24 27 27 24 24 26 26 25 25 43 43 25 25 44 44 2 2 12 12 26 26 45 45 27 27 46 46 1 1 1 1 1 1 2 2 2 2 2 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 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 24 24 24 24 24 24 25 25 25 25 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 15 15 15 20 20 20 21 21 21 28 28 31 31 15 15 15 15 15 15 17 17 17 17 18 18 18 18 16 16 16 16 16 16 22 22 22 22 24 24 24 24 24 24 24 24 24 13 13 28 28 14 14 32 32 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 19 19 19 19 23 23 23 23 20 20 20 20 20 20 21 21 21 21 21 21 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 29 30 30 30 30 32 32 32 32 31 31 31 31 31 31 31 31 8 16 33 19 36 37 19 38 39 12 32 29 30 1 16 33 1 16 33 3 16 3 16 19 23 19 23 15 17 34 15 17 34 5 24 5 24 22 25 40 22 25 40 22 25 40 14 48 2 32 32 32 28 47 9 17 34 9 17 34 9 17 34 3 8 3 8 3 8 20 21 20 21 4 6 4 6 1 36 37 1 36 37 2 38 39 2 38 39 10 25 40 10 25 40 26 27 26 27 26 27 29 43 29 43 30 44 30 44 31 45 31 45 31 46 31 46 14 47 14 47 7 30 7 30 7 29 7 29 54.2475 153.1817 -71.7765 -44.4882 -165.9284 80.4628 -107.0599 15.6272 131.897 36.6871 -146.183 179.7578 -0.0953 111.8374 -6.6492 -124.1725 -47.326 -165.8125 76.6641 -170.3603 6.6698 -13.6903 163.3398 12.9011 -163.6494 -137.6916 45.7579 123.2443 -137.1887 -7.4521 -56.0899 43.4771 173.2138 0.9862 -177.0708 -179.6835 2.2595 -24.0958 97.5663 -141.7258 93.4474 -144.8904 -24.1826 -144.4749 -22.8128 97.8951 -0.6976 178.2143 178.0665 0.4766 0.6036 -178.3045 -0.2454 179.5405 10.8841 -106.623 139.5599 123.4187 5.9116 -107.9055 -121.4347 121.0582 7.2411 50.2438 -126.7589 170.7636 -6.2391 -76.6865 106.3107 2.1651 -176.3541 178.367 -0.1522 32.1323 -149.1891 -144.1697 34.5089 20.9964 140.2664 -102.9822 -160.3869 -41.1169 75.6345 -86.9991 153.2251 29.6233 94.322 -25.4538 -149.0556 20.6115 -100.2459 135.471 -161.215 77.9276 -46.3554 106.677 -72.7503 -136.6935 43.8792 -12.0596 168.513 -179.359 0.7296 0.0813 -179.8301 179.1227 -1.0324 -0.3089 179.5361 0.1449 -179.8043 -179.9432 0.1076 0.3074 -179.9728 -179.5397 0.1802 -177.6726 2.5639 -0.153 -179.9164 179.9947 -0.1478 -0.0552 179.8023 179.7725 -0.077 0.0527 -179.7968 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00050 0.00106 0.00307 0.00328 0.00422 0.00458 0.00492 0.00542 0.00753 0.00783 0.00876 0.01060 0.01197 0.01234 0.01402 0.01452 0.01479 0.01630 0.01722 0.01788 0.01935 0.02039 0.02109 0.02226 0.02350 0.02503 0.02828 0.02901 0.02922 0.03198 0.03317 0.03559 0.04126 0.04252 0.04712 0.04753 0.04864 0.05093 0.05282 0.05534 0.05548 0.05695 0.05893 0.05908 0.06160 0.06673 0.06883 0.07177 0.07246 0.08898 0.09347 0.09646 0.10653 0.10923 0.11012 0.11726 0.12073 0.12088 0.12196 0.12253 0.12765 0.12883 0.13152 0.14378 0.14666 0.14875 0.15215 0.16062 0.16409 0.16620 0.16940 0.17167 0.17516 0.17550 0.17598 0.18137 0.18562 0.18793 0.19299 0.19592 0.19691 0.20094 0.20160 0.20615 0.20854 0.21400 0.22090 0.22273 0.22772 0.24659 0.25084 0.26227 0.26303 0.27363 0.28118 0.29062 0.30796 0.31421 0.31883 0.32610 0.32967 0.33020 0.34068 0.34214 0.34423 0.34790 0.34801 0.35049 0.35385 0.35897 0.35914 0.36153 0.36259 0.36333 0.36509 0.37756 0.37995 0.38834 0.38981 0.40306 0.40363 0.41484 0.42186 0.43654 0.44123 0.44642 0.45017 0.46434 0.46495 0.47521 0.48771 0.51363 0.51462 0.52017 0.52131 0.58542 0.59568 0.61653 0.76058 0.79448 0.85576 Angle between quadratic step and forces= 82.88 degrees. 1 2 0.00004059 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 R50 R51 R52 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 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 3.46723 3.48327 3.53560 3.34392 2.28685 2.36765 2.32922 2.38166 2.56597 1.82973 2.76068 2.61524 2.66225 2.71925 2.54621 1.91320 1.95837 2.87305 1.93481 1.93206 2.51976 2.53339 2.50819 1.91003 2.52398 2.94971 2.06382 2.93946 2.06057 2.55817 2.91590 2.86567 2.84263 2.06817 2.07251 2.06355 2.05302 2.91898 2.85739 2.06025 2.65060 2.65150 2.62599 2.05226 2.62777 2.05234 2.66983 2.64838 2.04942 2.64984 2.05253 2.03994 1.63757 1.78917 1.91902 1.66298 2.20907 2.33584 2.13922 2.06665 2.07725 1.85439 1.88002 1.92427 1.96058 1.95293 1.89031 1.80352 2.03159 2.12287 2.12857 1.80275 1.93486 2.04597 1.91588 1.53693 1.97874 2.02348 2.08618 2.03123 1.88786 1.48123 1.96644 1.98844 2.34139 2.35073 1.58971 2.07400 2.02245 2.18499 2.18492 2.11454 1.98347 2.03850 1.83663 1.88911 1.90794 1.92257 1.85958 1.97557 1.85535 1.81227 1.94539 1.94559 1.92340 2.18118 2.08293 2.01859 2.24388 2.01027 2.02876 1.81828 1.94430 1.86794 1.96540 1.93714 1.92600 2.08984 2.11646 2.07684 2.10794 2.09256 2.08268 2.10555 2.10071 2.07692 2.17775 2.21740 1.88717 2.09076 2.11185 2.08058 2.09185 2.09558 2.09575 2.04765 2.14211 2.09342 1.89967 2.12238 2.26113 0.94680 2.67352 -1.25274 -0.77646 -2.89600 1.40434 -1.86855 0.27275 2.30204 0.64031 -2.55137 3.13737 -0.00166 1.95193 -0.11605 -2.16722 -0.82599 -2.89397 1.33804 -2.97335 0.11641 -0.23894 2.85082 0.22517 -2.85622 -2.40317 0.79863 2.15102 -2.39439 -0.13006 -0.97895 0.75882 3.02315 0.01721 -3.09047 -3.13607 0.03944 -0.42055 1.70285 -2.47358 1.63097 -2.52882 -0.42207 -2.52156 -0.39816 1.70859 -0.01218 3.11043 3.10785 0.00832 0.01053 -3.11200 -0.00428 3.13357 0.18996 -1.86092 2.43578 2.15406 0.10318 -1.88331 -2.11944 2.11286 0.12638 0.87692 -2.21236 2.98039 -0.10889 -1.33843 1.85547 0.03779 -3.07796 3.11309 -0.00266 0.56081 -2.60384 -2.51624 0.60229 0.36646 2.44811 -1.79738 -2.79928 -0.71763 1.32007 -1.51842 2.67428 0.51702 1.64623 -0.44425 -2.60151 0.35974 -1.74962 2.36442 -2.81373 1.36009 -0.80905 1.86187 -1.26973 -2.38575 0.76584 -0.21048 2.94111 -3.13041 0.01273 0.00142 -3.13863 3.12628 -0.01802 -0.00539 3.13350 0.00253 -3.13818 -3.14060 0.00188 0.00536 -3.14112 -3.13356 0.00314 -3.10097 0.04475 -0.00267 -3.14013 3.14150 -0.00258 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6.944192 9.908585 2.462156 0.000000 2.963050 6.752578 3.306949 5.867217 3.173205 6.351547 6.441837 3.425386 1.012422 3.958272 4.197597 7.228864 8.318350 9.175941 2.919618 2.117051 2.784883 4.500917 4.937245 4.572661 6.338606 2.040567 5.573384 2.558437 3.087101 3.656534 3.826552 7.490158 4.711195 4.847344 5.224670 8.719874 3.860168 2.968010 0.000000 2.378101 3.309811 5.790892 5.667761 7.276854 4.869190 7.604302 3.833635 5.395916 8.653958 8.713064 2.538367 3.722717 4.778809 3.646079 4.978926 4.919028 3.334090 2.143685 1.094429 2.642032 6.543837 4.663503 7.208858 6.859160 7.006181 6.829942 3.225185 7.127451 6.957855 7.104709 4.541111 3.985105 5.841174 5.042073 0.000000 2.421944 4.345345 5.775667 5.258832 6.802866 5.058100 7.948101 3.453824 5.309396 8.589191 8.438498 3.872086 5.012673 6.109176 3.022537 4.568909 4.717919 3.154096 2.156043 1.096727 2.914276 6.345340 4.528726 7.284073 7.011745 7.473561 6.718640 4.527000 7.654627 6.920560 7.390724 5.867241 2.872173 5.171285 5.286914 1.756201 0.000000 4.420652 2.416612 6.507166 5.067128 8.926552 3.885306 10.058075 4.501251 7.122352 10.647677 10.595418 2.665039 3.824948 4.492181 4.889634 6.299474 5.795751 3.355391 2.158067 2.592911 1.091982 8.353854 4.031316 9.262958 9.127904 9.393191 9.078468 2.674613 9.606284 9.301937 9.563277 3.914856 4.968970 7.009546 6.909901 2.503958 2.657749 0.000000 5.006463 2.377589 5.700312 3.654249 8.889615 2.335826 11.144361 4.036115 7.098384 10.738950 10.650868 4.091663 5.271671 5.661665 4.906942 6.095330 5.220187 2.664579 2.153977 3.414932 1.086411 8.380086 2.654396 9.426247 9.575672 9.948417 9.666870 3.584930 10.388313 10.122276 10.474504 4.737392 5.056534 6.735016 6.958882 3.690658 3.665797 1.786645 0.000000 5.187246 9.033098 5.066760 8.029648 3.193320 8.632619 6.118278 5.781996 2.673563 2.114409 2.870544 9.361518 10.323911 11.167308 5.198556 4.083664 4.883979 6.919849 7.385591 6.923669 8.766918 2.186556 7.872062 1.090238 2.149793 2.604968 3.427466 9.671520 3.990233 4.572307 4.797775 10.801031 5.976873 4.478072 2.453865 7.288261 7.579580 9.317596 9.398646 0.000000 6.945847 11.012780 6.213349 9.187602 3.095317 10.204537 7.255210 7.175186 4.032121 1.023857 1.663748 11.441316 12.450732 13.337590 6.549672 5.196204 6.125887 8.472722 9.106928 8.698266 10.558776 2.923063 9.300894 2.131374 3.334283 4.115379 4.187829 11.760830 5.381139 5.435755 5.941587 12.947437 7.110794 5.115491 4.295843 9.215001 9.211437 11.125495 11.081335 2.269171 0.000000 6.913186 11.373072 7.208892 10.022719 3.429434 10.929092 5.933312 7.710877 4.463680 1.022400 1.689027 11.400759 12.313091 13.290804 6.816608 5.706568 6.883443 8.988959 9.413571 8.745150 10.865021 3.263987 10.022584 2.125100 2.537441 3.308341 3.128991 11.897328 4.323683 4.184973 4.689867 13.063113 7.274629 5.660441 4.682436 9.178107 9.158738 11.288485 11.498009 2.681490 1.658669 0.000000 5.586857 9.295607 6.781282 9.503247 5.059206 9.654645 4.497276 7.037680 4.270541 3.651149 4.515220 9.052832 9.767701 10.612268 6.312240 5.664525 6.465055 7.941548 8.040191 7.279434 9.270553 4.024973 9.076001 2.719490 2.159915 1.086011 3.404275 9.530032 2.142165 3.877840 3.395893 10.484270 7.087267 6.256085 3.697083 7.318787 7.948479 9.649930 10.092306 2.351377 4.035045 3.553723 0.000000 4.786685 9.768510 6.701781 8.758808 2.781039 9.625305 4.556579 6.152446 3.563417 3.174592 2.910882 9.373874 10.281666 11.427055 4.852263 4.367301 5.873636 7.349056 7.480530 6.519170 8.905820 2.754572 8.651314 2.759863 2.165346 3.407308 1.086049 10.093741 3.879978 2.139493 3.395637 11.335981 4.972739 4.314792 3.995037 7.011466 6.635203 9.093429 9.589905 3.797793 4.175485 3.260760 4.310330 0.000000 6.214482 9.892134 8.665316 10.992288 6.723645 10.892046 2.567096 8.350914 5.980791 5.526572 6.228015 8.940849 9.376379 10.296154 7.419588 7.210511 8.128209 9.076740 8.816146 7.731838 9.888888 5.809056 10.397003 4.679098 3.415246 2.158599 3.878403 9.680029 1.084505 3.404840 2.150260 10.483452 8.030815 7.829999 5.423294 7.521651 8.243807 10.013342 10.850924 4.675674 6.143084 5.143026 2.480191 4.964315 0.000000 5.513646 10.344147 8.597061 10.354689 5.219880 10.867410 2.688452 7.620518 5.492356 5.208458 5.169501 9.278226 9.924644 11.146642 6.227803 6.240123 7.662552 8.565941 8.315387 7.030580 9.555703 5.004061 10.029271 4.690612 3.410583 3.877990 2.151009 10.245263 3.412174 1.086154 2.161620 11.345401 6.249702 6.382452 5.625221 7.234227 6.998942 9.488928 10.392174 5.533117 6.219335 4.929077 4.963990 2.461280 4.300936 0.000000 7.589709 3.219377 9.126353 8.186271 12.194934 6.057096 11.918770 7.959367 10.009048 13.258921 13.525110 3.282347 3.123682 2.111951 8.552196 9.626774 8.853634 6.770784 5.858728 6.240858 4.724337 11.293867 6.963765 11.756573 11.527185 11.255574 11.844303 2.259137 11.312162 11.904673 11.641475 1.079488 9.029941 10.582035 9.386599 5.468625 6.767808 4.631575 5.139067 11.446330 13.594176 13.800745 11.181889 12.214036 11.285600 12.317981 0.000000 6.186145 4.742946 9.562045 9.125997 11.048946 7.638011 9.078380 7.792198 9.156526 12.029805 12.237351 2.052605 1.010747 2.050223 7.667409 8.958003 8.843079 7.005801 5.705381 5.063472 5.118216 10.217174 7.960558 10.546699 9.854557 9.558923 9.788977 3.067068 9.198843 9.442630 9.137887 3.059303 7.915465 9.845644 8.613857 4.033889 5.208295 4.420400 6.012815 10.527920 12.632178 12.361964 9.818953 10.209048 9.184198 9.616243 4.053853 0.000000 6.547532 10.825258 10.034487 11.787296 7.210549 11.912471 0.968250 9.019132 7.036512 6.748079 6.979561 9.325468 9.687285 10.858070 7.724924 7.899365 9.150702 9.754800 9.276398 7.880335 10.326509 6.734278 11.259455 6.104342 4.608176 4.329426 3.840477 10.391627 3.175060 2.461286 1.917950 11.278346 7.878577 8.261065 6.870620 7.761459 7.924581 10.146593 11.287546 6.677985 7.678838 6.303446 5.278821 4.549318 3.516779 2.308662 12.259050 9.225094 0.000000 0.1650866 0.0705724 0.0528291 1 -2197.75580983 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111111111111111111111111 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 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 5.32D-14 1.00D-09 XBig12= 3.54D+02 7.49D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 5.32D-14 1.00D-09 XBig12= 5.46D+01 1.32D+00. 147 vectors produced by pass 2 Test12= 5.32D-14 1.00D-09 XBig12= 6.70D-01 1.16D-01. 147 vectors produced by pass 3 Test12= 5.32D-14 1.00D-09 XBig12= 4.60D-03 8.31D-03. 147 vectors produced by pass 4 Test12= 5.32D-14 1.00D-09 XBig12= 9.64D-06 5.13D-04. 129 vectors produced by pass 5 Test12= 5.32D-14 1.00D-09 XBig12= 1.33D-08 1.11D-05. 42 vectors produced by pass 6 Test12= 5.32D-14 1.00D-09 XBig12= 1.39D-11 2.70D-07. 3 vectors produced by pass 7 Test12= 5.32D-14 1.00D-09 XBig12= 1.25D-14 1.28D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 909 with 150 vectors. Isotropic polarizability for W= 0.000000 360.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT22319.500S 2025-11-20T11:48:51.000 -19.06808 -19.06543 -14.47056 -14.44897 -14.40224 -14.38374 -14.37971 -14.37709 -10.33383 -10.30595 -10.28960 -10.26911 -10.26710 -10.25939 -10.25741 -10.24605 -10.22328 -10.22271 -10.22148 -10.22113 -10.21792 -10.21418 -10.21324 -10.20485 -10.20463 -10.20136 -7.94709 -7.94557 -5.91244 -5.91033 -5.90833 -5.90747 -5.90197 -5.90015 -1.10984 -1.08466 -1.07340 -1.05866 -1.01436 -1.00308 -0.98855 -0.95929 -0.91345 -0.90140 -0.87501 -0.84494 -0.83277 -0.80994 -0.79519 -0.77539 -0.76685 -0.73784 -0.71774 -0.69084 -0.67267 -0.64411 -0.64102 -0.63508 -0.62738 -0.61771 -0.60071 -0.59888 -0.59270 -0.57967 -0.55893 -0.55657 -0.54884 -0.52811 -0.51661 -0.51406 -0.49883 -0.49812 -0.48239 -0.47836 -0.47282 -0.46721 -0.45856 -0.45538 -0.45410 -0.44768 -0.44046 -0.43718 -0.42908 -0.42532 -0.42284 -0.42136 -0.41036 -0.40411 -0.39973 -0.39658 -0.39318 -0.38143 -0.37949 -0.36940 -0.36664 -0.35564 -0.35347 -0.34567 -0.33875 -0.33071 -0.30906 -0.30803 -0.30653 -0.30507 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1.73552 1.74363 1.75093 1.76415 1.76898 1.77422 1.77735 1.78880 1.79140 1.80852 1.82045 1.83317 1.84153 1.84631 1.84746 1.86297 1.86495 1.87448 1.88185 1.88771 1.89523 1.90082 1.90420 1.90998 1.91321 1.92556 1.92795 1.93912 1.94216 1.94888 1.95792 1.95834 1.96588 1.97310 1.97778 1.98252 1.98612 1.99871 2.02513 2.03140 2.03449 2.03744 2.04832 2.05453 2.06985 2.07251 2.08572 2.09176 2.09856 2.10003 2.12661 2.13598 2.14018 2.14333 2.16053 2.16328 2.17320 2.17857 2.18449 2.20375 2.21201 2.21714 2.22854 2.23477 2.24353 2.24918 2.26088 2.26587 2.27362 2.28410 2.29083 2.30052 2.30925 2.31708 2.32662 2.32837 2.33857 2.34817 2.34892 2.37539 2.38764 2.39828 2.40531 2.40651 2.42103 2.43238 2.44261 2.45481 2.46103 2.47190 2.47619 2.48143 2.49345 2.49699 2.50336 2.51746 2.53527 2.54252 2.54922 2.55617 2.55900 2.56641 2.57166 2.57963 2.58941 2.59358 2.59843 2.60028 2.60435 2.60754 2.61743 2.62377 2.63327 2.64338 2.65473 2.66546 2.67203 2.68149 2.68897 2.70853 2.71074 2.71605 2.72040 2.72749 2.73880 2.74996 2.75856 2.77599 2.77847 2.78710 2.80277 2.81245 2.83192 2.84419 2.85579 2.87371 2.88144 2.88652 2.90356 2.92240 2.93938 2.94520 2.94763 2.97774 3.00342 3.02994 3.04244 3.04778 3.06772 3.07725 3.10675 3.11715 3.12373 3.14738 3.17382 3.22351 3.23984 3.26971 3.29117 3.29476 3.31260 3.31832 3.34500 3.35342 3.36579 3.40500 3.41991 3.44283 3.45290 3.46691 3.48397 3.49441 3.50244 3.50819 3.70672 3.82708 3.88607 3.89581 3.93248 3.97164 4.03288 4.04221 4.11747 4.12820 4.13405 4.14213 4.16621 4.18008 4.19586 4.21724 4.23309 4.29238 4.29949 4.36568 4.39953 4.41819 4.43983 4.45137 4.49469 4.49936 4.52228 4.61267 4.65184 4.70924 4.82990 4.94607 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 47 48 49 S S O O O O O N N N H N N N 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 0.066019 0.101091 -0.505404 -0.634953 -0.551738 -0.625120 -0.564414 -0.481965 -0.500839 -0.504803 0.367035 -0.312727 -0.093116 -0.291560 -0.063476 -0.071064 0.582057 0.211503 0.057783 -0.407204 -0.367621 0.660241 0.483254 -0.167741 0.094646 -0.120435 -0.121574 0.035441 -0.114957 -0.136029 0.336552 0.043173 0.171483 0.183694 0.315278 0.173201 0.165152 0.149913 0.163593 0.199969 0.382486 0.373285 0.126009 0.126469 0.119697 0.125180 0.138648 0.333521 0.350366 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 S S O O O O O N N N N N N C C C C C C C C C C C C C C C C C C 0.066019 0.101091 -0.505404 -0.634953 -0.551738 -0.625120 -0.214048 -0.481965 -0.185562 0.618003 -0.312727 0.240405 -0.291560 0.108007 0.112630 0.582057 0.211503 0.057783 -0.068851 -0.054116 0.660241 0.483254 0.032228 0.094646 0.005574 0.004896 0.035441 0.004740 -0.010849 0.336552 0.181822 -0.00000 351.985 -53.012 435.731 25.766 28.985 293.548 382.020 -66.000 519.925 37.016 35.661 381.180 -3.7604 -0.0004 0.0004 0.0014 4.8975 5.8532 11.9611 13.8557 20.7804 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.7968 13.0744 19.3153 24.8408 28.8394 39.2408 48.2004 50.8435 67.0110 78.2102 89.3855 97.0070 105.7512 118.2897 124.9908 152.7388 166.3160 172.7249 200.9487 220.7755 249.2761 271.2575 276.1237 283.0664 288.1468 293.2512 311.0416 356.6354 364.6417 373.3825 397.3038 397.7250 415.7680 426.7866 428.6227 448.0799 472.3621 486.7696 491.5417 505.9544 506.4838 533.2415 548.3579 566.9438 593.3896 607.4852 644.4033 670.1929 675.3376 699.1697 702.9854 708.1412 727.2512 738.8307 750.1469 756.6396 789.1601 798.5848 809.4473 822.0548 832.6880 847.9399 857.4107 858.4507 866.9211 899.7527 908.1992 941.9393 959.6973 974.4543 981.5077 987.0332 995.3018 1006.1206 1016.1917 1028.6790 1066.9474 1100.8175 1117.4649 1123.1719 1142.1922 1142.6271 1167.1038 1176.1509 1184.7994 1196.5670 1206.2439 1207.2816 1215.1265 1217.3586 1230.5371 1246.1775 1264.5894 1270.2451 1277.3823 1301.0056 1309.0586 1317.0097 1318.1951 1321.4989 1351.3920 1372.1800 1376.0858 1386.9193 1387.9658 1392.8436 1402.8036 1443.8500 1455.8194 1465.9647 1480.7621 1487.7504 1538.0866 1557.4891 1581.3545 1638.2434 1641.1211 1663.7928 1675.5189 1677.6675 1712.6183 1748.5206 1842.5268 3044.4819 3100.6870 3105.5988 3106.9242 3145.3772 3146.9578 3191.1680 3192.6649 3196.4798 3204.6677 3219.4799 3283.3202 3286.6263 3478.1943 3538.6868 3611.4554 3656.1071 3801.2803 5.4960 7.6726 7.6395 7.7132 8.6390 10.0182 6.9922 4.2083 10.9845 10.6769 8.5859 8.3331 8.8660 9.4569 6.9975 10.2084 5.5527 4.3093 3.9176 5.4284 6.5674 7.7009 5.0195 6.2083 1.0751 7.0721 7.4734 5.2284 3.6712 5.1058 1.2001 4.1472 7.4166 3.9043 3.0542 4.6259 6.1019 7.1677 6.3055 2.3219 2.0415 1.9219 3.0964 2.7521 7.7345 4.5664 6.5092 5.7763 5.1896 4.2734 4.9877 3.0801 4.5035 5.0864 6.0206 4.6649 6.5103 9.7335 4.2650 7.1586 1.2588 1.7229 3.1557 1.6146 2.1073 1.9991 3.5420 3.5231 1.7078 1.5200 1.8532 5.4676 3.7016 8.1899 5.3827 2.7750 5.5005 1.4537 1.3960 3.2320 1.4520 1.7049 1.7572 2.7341 7.6200 1.4952 1.1663 1.1393 1.8342 1.6539 2.1765 1.3649 1.4511 1.8649 1.2272 1.3454 2.0163 3.0858 2.3416 7.5705 1.5303 6.3468 1.5448 3.2324 4.8300 3.1565 1.7493 2.3603 1.1468 1.0926 1.2001 2.6222 2.4537 2.5648 2.0424 3.5126 1.2335 4.5506 8.4677 1.0832 12.0590 7.1166 12.8917 1.0645 1.0656 1.0970 1.0880 1.0874 1.0852 1.0882 1.1031 1.0898 1.0953 1.0943 1.0569 1.0985 1.0658 1.0943 1.0785 1.0836 1.0662 0.0005 0.0008 0.0017 0.0028 0.0042 0.0091 0.0096 0.0064 0.0291 0.0385 0.0404 0.0462 0.0584 0.0780 0.0644 0.1403 0.0905 0.0757 0.0932 0.1559 0.2404 0.3339 0.2255 0.2931 0.0526 0.3583 0.4260 0.3918 0.2876 0.4194 0.1116 0.3865 0.7554 0.4190 0.3306 0.5472 0.8022 1.0006 0.8976 0.3502 0.3085 0.3220 0.5486 0.5212 1.6046 0.9929 1.5926 1.5286 1.3945 1.2308 1.4523 0.9100 1.4034 1.6359 1.9961 1.5735 2.3888 3.6573 1.6464 2.8502 0.5143 0.7299 1.3669 0.7011 0.9331 0.9535 1.7213 1.8417 0.9267 0.8504 1.0519 3.1384 2.1604 4.8846 3.2749 1.7301 3.6893 1.0379 1.0271 2.4022 1.1160 1.3114 1.4102 2.2284 6.3022 1.2613 0.9998 0.9784 1.5956 1.4441 1.9418 1.2488 1.3672 1.7729 1.1798 1.3417 2.0358 3.1535 2.3973 7.7894 1.6466 7.0409 1.7235 3.6633 5.4822 3.6080 2.0282 2.8991 1.4320 1.3834 1.5503 3.4196 3.4200 3.6657 3.0093 5.5544 1.9574 7.4220 14.0060 1.7962 20.8392 12.8192 25.7862 5.8130 6.0364 6.2339 6.1876 6.3387 6.3320 6.5291 6.6249 6.5605 6.6274 6.6830 6.7126 6.9910 7.5968 8.0735 8.2878 8.5338 9.0774 0.3051 0.2533 7.3670 3.1041 5.8954 7.1677 1.8356 3.9488 1.8335 12.1954 11.1311 22.4129 1.8399 3.4118 0.9015 2.0873 23.7235 3.4673 3.4850 20.6332 0.4685 2.2912 46.4069 1.6692 5.8961 9.5129 7.5512 64.2962 5.7410 48.6163 138.6020 47.5857 1.3541 3.5389 1.6230 69.1127 17.0624 7.6018 4.4241 44.2986 87.1706 57.1236 24.4295 39.8799 7.6198 13.0402 6.0278 29.9613 11.6942 7.7786 6.4841 46.4006 4.6291 26.4583 85.6838 4.8830 17.0893 37.0558 17.0664 20.4181 4.1363 56.3397 8.9908 31.1471 12.7535 8.7273 20.9048 36.5840 9.3270 6.5208 13.1183 76.3206 47.2609 39.1823 62.8377 0.9986 123.0696 57.7549 61.1942 130.8501 15.7011 4.5642 8.7877 6.2608 31.0332 334.2439 5.0538 18.0801 34.2231 47.9012 30.8715 8.8589 90.9288 110.5019 96.4717 14.4760 73.8490 161.1798 108.6517 7.1367 99.8244 358.2481 86.3279 46.0011 1.7706 246.9765 100.3589 30.9739 19.4448 12.8164 512.5444 39.5316 14.7907 132.5609 422.0106 33.2645 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