Gaussian 16 GINC-PRIDE SGERVASONI NEW-compound opt 6-31G** ES64L-G16RevA.03 19-Nov-2025 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 35 35 (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 281.0080999999998 -1 1 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;7;2;3;4;5;6;1;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nS0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0B0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.989,.822,1.544;3.023,-.708,-.263;2.106,-3.049,-.941;4.869,3.23,-.006;.126,-1.437,1.818;2.906,3.856,.44;-.665,-1.53,-.327;.473,.595,-.861;1.758,1.218,-1.416;.446,-.925,-1.079;3.019,.706,-.659;3.335,1.532,.599;-.799,-1.596,1.029;3.712,2.948,.278;-2.177,-1.879,1.557;-3.145,-.813,1.129;-4.275,-1.021,.348;-4.976,.151,.104;-4.387,1.254,.701;1.873,-1.574,-.757;.393,.839,.224;-.406,1.051,-1.373;1.679,2.328,-1.37;1.849,.946,-2.493;.261,-1.123,-2.16;3.885,.847,-1.349;4.199,1.07,1.127;2.469,1.521,1.298;-1.496,-1.7,-.854;-2.162,-1.917,2.67;-2.5,-2.872,1.17;2.836,-3.246,-.237;-4.577,-1.993,-.037;-5.886,.2,-.49;-4.776,2.268,.634; g16 /usr/local/g16/l1.exe "/home/sgervasoni/Work/ab-db/new_set/beta-lactamase-inhibitors/vaborbactam_-1/geom/Gau-2342376.inp" -scrdir="/home/sgervasoni/Work/ab-db/new_set/beta-lactamase-inhibitors/vaborbactam_-1/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 1 1 2 2 3 3 4 5 6 7 7 7 8 8 8 8 9 9 9 10 10 11 11 12 12 12 13 15 15 15 16 17 17 18 18 19 16 19 11 20 20 32 14 13 14 10 13 29 9 10 21 22 11 23 24 20 25 12 26 14 27 28 15 16 30 31 17 18 33 19 34 35 1.694 1.6887 1.4684 1.522 1.5046 1.0331 1.2243 1.2261 1.2249 1.4717 1.3642 0.9986 1.5321 1.5358 1.115 1.1148 1.5573 1.1138 1.1145 1.6004 1.1144 1.5378 1.1162 1.5001 1.113 1.113 1.5026 1.5022 1.1137 1.1136 1.3893 1.3873 1.0882 1.3856 1.0878 1.0881 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 11 20 10 10 13 9 9 9 10 10 21 8 8 8 11 11 23 7 7 7 8 8 20 2 2 2 9 9 12 11 11 11 14 14 27 5 5 7 4 4 6 13 13 13 16 16 30 1 1 15 16 16 18 17 17 19 1 1 18 2 2 3 1 2 3 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 19 20 32 13 29 29 10 21 22 21 22 22 11 23 24 23 24 24 8 20 25 20 25 25 9 12 26 12 26 26 14 27 28 27 28 28 7 15 15 6 12 12 16 30 31 30 31 31 15 17 17 18 33 33 19 34 34 18 35 35 3 10 10 92.7728 117.2785 102.2997 127.0096 115.3749 115.7593 111.4551 108.8867 109.1849 110.699 109.0134 107.5085 111.6754 109.3175 108.6198 111.4084 108.8667 106.7937 110.341 113.8042 107.2948 110.9236 108.4481 105.7317 116.7357 107.2214 106.6324 112.7959 106.6304 106.1659 112.5585 108.9444 110.4012 107.3528 109.8331 107.5769 124.0031 119.3508 116.6459 118.8027 120.3038 120.4024 110.9279 110.196 108.1692 108.5189 110.295 108.7092 123.7631 110.9231 125.3137 112.5439 123.9409 123.5141 112.4534 123.8353 123.7113 111.3061 124.4085 124.2854 118.7169 120.55 120.7327 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 16 16 20 20 20 11 11 32 32 13 13 13 29 29 29 10 10 29 29 10 10 10 21 21 21 22 22 22 9 9 9 21 21 21 22 22 22 8 8 8 23 23 23 24 24 24 7 7 8 8 25 25 2 2 2 9 9 9 26 26 26 11 11 27 27 28 28 5 5 5 7 7 7 13 13 30 30 31 31 1 1 15 15 16 16 33 33 17 17 34 34 1 1 1 1 2 2 2 2 2 3 3 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 16 16 19 19 11 11 11 20 20 20 20 10 10 10 10 10 10 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 20 20 20 20 20 20 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 15 17 18 35 9 12 26 3 10 2 10 8 20 25 8 20 25 5 15 5 15 11 23 24 11 23 24 11 23 24 7 20 25 7 20 25 7 20 25 2 12 26 2 12 26 2 12 26 2 3 2 3 2 3 14 27 28 14 27 28 14 27 28 4 6 4 6 4 6 16 30 31 16 30 31 1 17 1 17 1 17 18 33 18 33 19 34 19 34 1 35 1 35 179.6414 -0.2411 0.1162 -179.8503 6.481 134.0944 -112.5267 152.4748 -27.3017 29.0702 -151.1537 -66.3191 59.1195 175.7178 97.3968 -137.1646 -20.5663 -17.7029 162.1445 178.635 -1.5176 -64.1397 172.1122 55.9332 58.2613 -65.4868 178.3341 175.3713 51.6232 -64.5558 169.5797 42.5243 -73.1682 48.2276 -78.8278 165.4797 -69.8307 163.1139 47.4214 38.0982 -86.7427 157.1071 160.6582 35.8173 -80.3329 -81.8295 153.3296 37.1793 -123.3627 56.8653 1.7659 -178.0061 119.1316 -60.6404 165.0985 46.1485 -71.7759 -65.0226 176.0274 58.103 51.4043 -67.5457 174.53 -85.2939 102.8409 34.5815 -137.2836 151.2635 -20.6017 119.6188 -0.5799 -119.2938 -60.2361 179.5652 60.8512 -60.8137 119.0518 60.3776 -119.7569 179.3602 -0.7743 0.3068 179.9465 -179.5735 0.0662 -0.2241 179.7343 -179.8656 0.0928 0.0402 -179.9933 -179.9182 0.0483 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 35 1.00e+00 60 F Berny optimization. local minimum Step number 54 out of a maximum of 202 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00083 0.00121 0.00249 0.00331 0.00457 0.00486 0.00544 0.00722 0.00936 0.01029 0.01431 0.02116 0.02188 0.02224 0.02262 0.02691 0.02806 0.03234 0.03380 0.03747 0.04041 0.04251 0.04536 0.04645 0.04861 0.04909 0.05011 0.05131 0.05533 0.05950 0.06323 0.06653 0.07499 0.07798 0.08051 0.08166 0.08398 0.09436 0.10557 0.11132 0.12817 0.13947 0.14194 0.15108 0.15818 0.15909 0.15961 0.16005 0.16593 0.19016 0.20536 0.21058 0.21849 0.22161 0.22222 0.22881 0.23606 0.23700 0.24164 0.24978 0.25239 0.25766 0.26897 0.27982 0.28388 0.28503 0.29742 0.30201 0.31131 0.31801 0.31979 0.32062 0.32090 0.32129 0.32179 0.32221 0.32277 0.32503 0.32676 0.32884 0.33519 0.33829 0.35028 0.35037 0.35068 0.35491 0.35712 0.36741 0.39665 0.41472 0.42719 0.44984 0.45977 0.47286 0.47956 0.52801 0.88272 0.91442 0.96654 -8.19571016e-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 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 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 3.31136 3.28380 2.74920 2.57521 2.59528 1.82797 2.38715 2.33763 2.37968 2.76995 2.54605 1.91019 2.89650 2.91678 2.06904 2.07223 2.89864 2.06565 2.07669 3.01880 2.07664 2.88617 2.06631 2.94402 2.07637 2.06991 2.90884 2.83634 2.06604 2.07227 2.59366 2.70227 2.05016 2.58220 2.04832 2.04305 1.60512 2.15132 1.92942 2.12463 2.08780 2.06103 1.92074 1.91986 1.92974 1.89664 1.93134 1.86451 1.96832 1.94675 1.90762 1.87330 1.89844 1.86599 1.96266 1.96685 1.84664 1.94611 1.88953 1.84346 1.93727 1.90642 1.84290 2.00197 1.89128 1.87617 2.00649 1.88217 1.93703 1.87790 1.90753 1.84460 2.14611 2.09593 2.04006 2.22216 2.04375 2.01700 2.04380 1.85045 1.85687 1.94795 1.89839 1.85571 2.11865 1.92308 2.24112 1.98386 2.13903 2.16027 1.96824 2.16130 2.15363 1.94449 2.09328 2.24538 2.06336 2.13660 2.07384 3.11705 0.00104 -0.00060 3.13393 -0.47079 1.75355 -2.51666 -3.13714 0.15313 0.07417 3.07255 -1.39443 0.82326 2.82940 1.59480 -2.47070 -0.46456 -0.07174 3.12009 -3.06322 0.12861 -1.06217 3.11142 1.05178 1.02699 -1.08261 3.14094 3.08211 0.97252 -1.08712 2.91330 0.68459 -1.33603 0.81009 -1.41862 2.84394 -1.23193 2.82255 0.80193 0.93168 -1.23943 2.94775 3.08267 0.91156 -1.18444 -1.18748 2.92460 0.82859 -2.48661 0.80452 -0.26016 3.03097 1.78852 -1.20354 2.90721 0.81268 -1.20003 -1.18866 3.00000 0.98729 0.91570 -1.17883 3.09165 -0.26928 2.89598 1.82761 -1.29031 -2.46061 0.70465 2.77860 0.59229 -1.37837 -0.41170 -2.59802 1.71451 -1.45250 1.65844 0.68424 -2.48800 2.72620 -0.44604 -0.00123 -3.13405 -3.11495 0.03541 0.00081 -3.13512 3.13351 -0.00242 0.00001 -3.13374 3.13597 0.00222 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 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0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 3.31137 3.28380 2.74920 2.57521 2.59528 1.82797 2.38715 2.33763 2.37968 2.76995 2.54605 1.91019 2.89650 2.91678 2.06904 2.07223 2.89864 2.06565 2.07669 3.01880 2.07664 2.88617 2.06631 2.94402 2.07637 2.06991 2.90884 2.83634 2.06604 2.07227 2.59366 2.70227 2.05016 2.58220 2.04832 2.04305 1.60512 2.15132 1.92942 2.12463 2.08780 2.06103 1.92074 1.91986 1.92974 1.89664 1.93134 1.86450 1.96832 1.94675 1.90761 1.87330 1.89844 1.86599 1.96266 1.96685 1.84664 1.94611 1.88953 1.84346 1.93727 1.90642 1.84290 2.00197 1.89128 1.87617 2.00649 1.88217 1.93703 1.87790 1.90753 1.84460 2.14611 2.09593 2.04006 2.22216 2.04374 2.01700 2.04380 1.85045 1.85687 1.94795 1.89839 1.85571 2.11865 1.92308 2.24112 1.98386 2.13903 2.16027 1.96824 2.16130 2.15363 1.94449 2.09328 2.24538 2.06336 2.13660 2.07384 3.11705 0.00104 -0.00060 3.13393 -0.47078 1.75355 -2.51666 -3.13714 0.15313 0.07417 3.07255 -1.39442 0.82326 2.82941 1.59480 -2.47071 -0.46456 -0.07174 3.12009 -3.06321 0.12862 -1.06217 3.11142 1.05178 1.02699 -1.08261 3.14094 3.08211 0.97251 -1.08713 2.91330 0.68459 -1.33603 0.81008 -1.41862 2.84394 -1.23193 2.82255 0.80193 0.93167 -1.23943 2.94775 3.08267 0.91156 -1.18444 -1.18748 2.92460 0.82859 -2.48660 0.80452 -0.26015 3.03097 1.78852 -1.20354 2.90721 0.81268 -1.20003 -1.18866 3.00000 0.98730 0.91570 -1.17883 3.09165 -0.26930 2.89597 1.82759 -1.29033 -2.46063 0.70463 2.77860 0.59229 -1.37837 -0.41171 -2.59802 1.71450 -1.45250 1.65845 0.68425 -2.48799 2.72620 -0.44603 -0.00123 -3.13406 -3.11495 0.03541 0.00081 -3.13512 3.13351 -0.00242 0.00001 -3.13374 3.13597 0.00222 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000046 0.000007 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -8.475135e-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 1 1 2 2 3 3 4 5 6 7 7 7 8 8 8 8 9 9 9 10 10 11 11 12 12 12 13 15 15 15 16 17 17 18 18 19 16 19 11 20 20 32 14 13 14 10 13 29 9 10 21 22 11 23 24 20 25 12 26 14 27 28 15 16 30 31 17 18 33 19 34 35 1.7523 1.7377 1.4548 1.3627 1.3734 0.9673 1.2632 1.237 1.2593 1.4658 1.3473 1.0108 1.5328 1.5435 1.0949 1.0966 1.5339 1.0931 1.0989 1.5975 1.0989 1.5273 1.0934 1.5579 1.0988 1.0953 1.5393 1.5009 1.0933 1.0966 1.3725 1.43 1.0849 1.3664 1.0839 1.0811 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 11 20 10 10 13 9 9 9 10 10 21 8 8 8 11 11 23 7 7 7 8 8 20 2 2 2 9 9 12 11 11 11 14 14 27 5 5 7 4 4 6 13 13 13 16 16 30 1 1 15 16 16 18 17 17 19 1 1 18 2 2 3 1 2 3 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 19 20 32 13 29 29 10 21 22 21 22 22 11 23 24 23 24 24 8 20 25 20 25 25 9 12 26 12 26 26 14 27 28 27 28 28 7 15 15 6 12 12 16 30 31 30 31 31 15 17 17 18 33 33 19 34 34 18 35 35 3 10 10 91.9664 123.2613 110.5474 121.7323 119.6218 118.0881 110.0501 109.9996 110.5659 108.6693 110.6576 106.8283 112.7766 111.5404 109.2983 107.3323 108.7726 106.9133 112.4523 112.6923 105.8048 111.504 108.2618 105.6226 110.9972 109.23 105.5902 114.7046 108.3621 107.4969 114.9634 107.8403 110.9838 107.5955 109.2933 105.6876 122.9628 120.0877 116.8869 127.3202 117.098 115.5655 117.101 106.0229 106.3908 111.6092 108.77 106.3245 121.3897 110.1841 128.407 113.6665 122.5572 123.7742 112.7716 123.8335 123.3941 111.4113 119.9363 128.6509 118.2218 122.4181 118.822 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 16 16 20 20 20 11 11 32 32 13 13 13 29 29 29 10 10 29 29 10 10 10 21 21 21 22 22 22 9 9 9 21 21 21 22 22 22 8 8 8 23 23 23 24 24 24 7 7 8 8 25 25 2 2 2 9 9 9 26 26 26 11 11 27 27 28 28 5 5 5 7 7 7 13 13 30 30 31 31 1 1 15 15 16 16 33 33 17 17 34 1 1 1 1 2 2 2 2 2 3 3 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 16 16 19 19 11 11 11 20 20 20 20 10 10 10 10 10 10 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 20 20 20 20 20 20 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 15 17 18 35 9 12 26 3 10 2 10 8 20 25 8 20 25 5 15 5 15 11 23 24 11 23 24 11 23 24 7 20 25 7 20 25 7 20 25 2 12 26 2 12 26 2 12 26 2 3 2 3 2 3 14 27 28 14 27 28 14 27 28 4 6 4 6 4 6 16 30 31 16 30 31 1 17 1 17 1 17 18 33 18 33 19 34 19 34 1 35 1 178.5936 0.0597 -0.0342 179.5609 -26.974 100.471 -144.1939 -179.7447 8.7738 4.2495 176.044 -79.8949 47.1691 162.1127 91.3752 -141.5609 -26.6173 -4.1107 178.7679 -175.5095 7.369 -60.8577 178.2713 60.2625 58.8423 -62.0287 179.9625 176.5921 55.7211 -62.2877 166.9197 39.2242 -76.5488 46.4145 -81.281 162.946 -70.5842 161.7203 45.9473 53.3811 -71.014 168.8935 176.624 52.2288 -67.8636 -68.0378 167.567 47.4746 -142.472 46.0955 -14.9059 173.6616 102.4745 -68.958 166.5706 46.5629 -68.7566 -68.105 171.8872 56.5677 52.4659 -67.5419 177.1386 -15.4284 165.9277 104.7144 -73.9295 -140.9828 40.3733 159.2022 33.9358 -78.9749 -23.5889 -148.8553 98.2339 -83.2222 95.0218 39.2042 -142.5519 156.1998 -25.5562 -0.0706 -179.5681 -178.4735 2.029 0.0466 -179.6291 179.5371 -0.1387 0.0006 -179.5502 179.678 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 281.0080999999998 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2.12939 2.14816 2.15553 2.16182 2.17177 2.18288 2.19206 2.19520 2.22033 2.22638 2.24203 2.24662 2.26189 2.28966 2.29438 2.31758 2.32314 2.33388 2.36643 2.37015 2.37446 2.38969 2.40703 2.42505 2.43881 2.44057 2.44853 2.47033 2.47664 2.49147 2.49940 2.50216 2.52281 2.53842 2.54938 2.56078 2.58163 2.58726 2.60147 2.61357 2.62250 2.64385 2.64644 2.67520 2.68610 2.71148 2.72090 2.72275 2.73027 2.73746 2.74423 2.77324 2.79228 2.81420 2.82533 2.84161 2.85902 2.86510 2.87724 2.89149 2.90657 2.92661 2.93511 2.93879 2.96361 2.97735 2.99532 3.04981 3.07571 3.09739 3.14170 3.16143 3.17739 3.19564 3.22798 3.28928 3.29831 3.33645 3.35625 3.38009 3.39692 3.41940 3.43126 3.45868 3.47824 3.52239 3.55243 3.58483 3.70345 3.76032 3.92159 3.95221 4.05667 4.15194 4.16698 4.19505 4.21520 4.26318 4.30390 4.34995 4.39799 4.47345 4.50888 4.57786 4.63976 4.69293 4.71804 4.75640 4.78793 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 S O O O O O N C C C C C C C C C C C C B H H H H H H H H H H H H H H H 0.230550 -0.469861 -0.520021 -0.663850 -0.579699 -0.677526 -0.524997 -0.188593 -0.213141 -0.063923 0.193998 -0.274468 0.597832 0.508103 -0.297237 -0.179650 -0.081997 -0.065740 -0.306069 0.511675 0.110269 0.089748 0.105782 0.091020 0.109537 0.082038 0.091520 0.089484 0.282365 0.145523 0.162870 0.320873 0.116537 0.116273 0.150774 -1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -23.5276 -12.9275 -5.8505 27.4754 -202.0504 -163.6603 -135.5154 -60.9584 -9.7737 -9.4919 -34.9751 3.4151 31.5600 -60.9584 -9.7737 -9.4919 -468.7980 -204.7008 -111.3388 -200.2062 -312.7533 -98.7436 -33.3666 -45.9276 -55.8277 -38.9648 -9355.5723 -2180.4227 -1092.5083 -2185.2440 463.5177 -1439.0992 -139.8085 383.5315 -73.5776 -2415.6104 -1728.7354 -578.9341 -132.8899 18.0857 -372.0574 0 -1320.5173961 9.016E-9 1.994E-6 -26.0031073,2.5390353,23.464072,-45.3210802,-7.2665195,-7.0569599 C01 [X(C12H15B1N1O5S1)] -9.2170166 -4.8461514 -1.8714165 -0.000001127 0.000000705 -0.000003183 0.000000827 0.000000296 0.000002861 0.000001681 -0.000000554 0.000005026 -0.000000996 0.000001643 -0.000003162 -0.000000161 0.000003065 0.000001664 -0.000002205 0.000004800 -0.000003672 0.000000373 -0.000001068 0.000000662 -0.000000149 -0.000001245 -0.000001546 0.000000058 -0.000001363 -0.000001084 0.000000691 -0.000001596 0.000000628 -0.000000099 0.000000198 0.000000088 -0.000000406 0.000003355 0.000000225 -0.000000196 0.000001372 0.000001420 -0.000001912 0.000002960 -0.000001098 -0.000000131 0.000002127 0.000000935 -0.000000005 -0.000000014 -0.000000340 0.000000361 -0.000001443 0.000000828 0.000000581 -0.000002737 -0.000001241 -0.000000530 -0.000002211 -0.000003174 0.000001034 -0.000000452 0.000002910 -0.000000771 0.000000457 -0.000001983 -0.000000258 -0.000002444 -0.000002779 -0.000000386 -0.000001357 -0.000002893 0.000000675 -0.000003286 -0.000000708 0.000001249 -0.000003371 0.000001137 0.000000335 -0.000000245 0.000000983 -0.000000668 0.000003780 0.000001256 -0.000001219 0.000002980 -0.000000626 0.000000635 -0.000001794 0.000000373 -0.000000959 0.000003641 0.000000632 0.000000400 0.000002144 0.000002921 0.000001859 0.000000255 0.000006202 0.000001288 -0.000001709 0.000002350 0.000000898 -0.000004204 -0.000000795 -0.000000768 -0.000002686 -0.000004816 281.0080999999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;7;2;3;4;5;6;1;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nS0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0B0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.9102,.8492,1.4242;2.8599,-.8794,-.7592;1.3846,-2.7036,-.6628;4.6968,2.8842,-.5188;.3452,-.9095,1.694;4.2471,3.0293,1.6919;-.8411,-.738,-.2354;.7021,1.0862,-.9768;2.0919,1.3116,-1.5826;.3242,-.4079,-1.061;3.1924,.534,-.8498;3.5276,1.0621,.5435;-.7368,-.9269,1.0946;4.2146,2.4601,.569;-2.0366,-1.2401,1.8573;-3.3234,-.7903,1.2291;-4.1786,-1.5074,.4302;-5.3044,-.7538,-.0273;-5.2978,.5351,.4265;1.5801,-1.3476,-.7581;.6984,1.39,.0751;-.0458,1.7039,-1.4882;2.3717,2.3682,-1.5631;2.0829,1.0027,-2.6372;.0305,-.631,-2.0961;4.106,.5831,-1.4485;4.2126,.3466,1.019;2.6358,1.0855,1.1792;-1.7669,-.6983,-.6392;-1.9082,-.8188,2.858;-2.0669,-2.329,1.9829;2.2284,-3.1604,-.5395;-4.0102,-2.5503,.1831;-6.0844,-1.1589,-.6616;-6.0206,1.3184,.2455; 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 0 281.0080999999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;7;2;3;4;5;6;1;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nS0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0B0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.9102,.8492,1.4242;2.8599,-.8794,-.7592;1.3846,-2.7036,-.6628;4.6968,2.8842,-.5188;.3452,-.9095,1.694;4.2471,3.0293,1.6919;-.8411,-.738,-.2354;.7021,1.0862,-.9768;2.0919,1.3116,-1.5826;.3242,-.4079,-1.061;3.1924,.534,-.8498;3.5276,1.0621,.5435;-.7368,-.9269,1.0946;4.2146,2.4601,.569;-2.0366,-1.2401,1.8573;-3.3234,-.7903,1.2291;-4.1786,-1.5074,.4302;-5.3044,-.7538,-.0273;-5.2978,.5351,.4265;1.5801,-1.3476,-.7581;.6984,1.39,.0751;-.0458,1.7039,-1.4882;2.3717,2.3682,-1.5631;2.0829,1.0027,-2.6372;.0305,-.631,-2.0961;4.106,.5831,-1.4485;4.2126,.3466,1.019;2.6358,1.0855,1.1792;-1.7669,-.6983,-.6392;-1.9082,-.8188,2.858;-2.0669,-2.329,1.9829;2.2284,-3.1604,-.5395;-4.0102,-2.5503,.1831;-6.0844,-1.1589,-.6616;-6.0206,1.3184,.2455; NEW-compound 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 1 1 2 2 3 3 4 5 6 7 7 7 8 8 8 8 9 9 9 10 10 11 11 12 12 12 13 15 15 15 16 17 17 18 18 19 16 19 11 20 20 32 14 13 14 10 13 29 9 10 21 22 11 23 24 20 25 12 26 14 27 28 15 16 30 31 17 18 33 19 34 35 1.7523 1.7377 1.4548 1.3627 1.3734 0.9673 1.2632 1.237 1.2593 1.4658 1.3473 1.0108 1.5328 1.5435 1.0949 1.0966 1.5339 1.0931 1.0989 1.5975 1.0989 1.5273 1.0934 1.5579 1.0988 1.0953 1.5393 1.5009 1.0933 1.0966 1.3725 1.43 1.0849 1.3664 1.0839 1.0811 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 16 11 20 10 10 13 9 9 9 10 10 21 8 8 8 11 11 23 7 7 7 8 8 20 2 2 2 9 9 12 11 11 11 14 14 27 5 5 7 4 4 6 13 13 13 16 16 30 1 1 15 16 16 18 17 17 19 1 1 18 2 2 3 1 2 3 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 19 20 32 13 29 29 10 21 22 21 22 22 11 23 24 23 24 24 8 20 25 20 25 25 9 12 26 12 26 26 14 27 28 27 28 28 7 15 15 6 12 12 16 30 31 30 31 31 15 17 17 18 33 33 19 34 34 18 35 35 3 10 10 91.9664 123.2613 110.5474 121.7323 119.6218 118.0881 110.0501 109.9996 110.5659 108.6693 110.6576 106.8283 112.7766 111.5404 109.2983 107.3323 108.7726 106.9133 112.4523 112.6923 105.8048 111.504 108.2618 105.6226 110.9972 109.23 105.5902 114.7046 108.3621 107.4969 114.9634 107.8403 110.9838 107.5955 109.2933 105.6876 122.9628 120.0877 116.8869 127.3202 117.098 115.5655 117.101 106.0229 106.3908 111.6092 108.77 106.3245 121.3897 110.1841 128.407 113.6665 122.5572 123.7742 112.7716 123.8335 123.3941 111.4113 119.9363 128.6509 118.2218 122.4181 118.822 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 19 19 16 16 20 20 20 11 11 32 32 13 13 13 29 29 29 10 10 29 29 10 10 10 21 21 21 22 22 22 9 9 9 21 21 21 22 22 22 8 8 8 23 23 23 24 24 24 7 7 8 8 25 25 2 2 2 9 9 9 26 26 26 11 11 27 27 28 28 5 5 5 7 7 7 13 13 30 30 31 31 1 1 15 15 16 16 33 33 17 17 34 34 1 1 1 1 2 2 2 2 2 3 3 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 16 16 19 19 11 11 11 20 20 20 20 10 10 10 10 10 10 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 20 20 20 20 20 20 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 15 17 18 35 9 12 26 3 10 2 10 8 20 25 8 20 25 5 15 5 15 11 23 24 11 23 24 11 23 24 7 20 25 7 20 25 7 20 25 2 12 26 2 12 26 2 12 26 2 3 2 3 2 3 14 27 28 14 27 28 14 27 28 4 6 4 6 4 6 16 30 31 16 30 31 1 17 1 17 1 17 18 33 18 33 19 34 19 34 1 35 1 35 178.5936 0.0597 -0.0342 179.5609 -26.974 100.471 -144.1939 -179.7447 8.7738 4.2495 176.044 -79.8949 47.1691 162.1127 91.3752 -141.5609 -26.6173 -4.1107 178.7679 -175.5095 7.369 -60.8577 178.2713 60.2625 58.8423 -62.0287 179.9625 176.5921 55.7211 -62.2877 166.9197 39.2242 -76.5488 46.4145 -81.281 162.946 -70.5842 161.7203 45.9473 53.3811 -71.014 168.8935 176.624 52.2288 -67.8636 -68.0378 167.567 47.4746 -142.472 46.0955 -14.9059 173.6616 102.4745 -68.958 166.5706 46.5629 -68.7566 -68.105 171.8872 56.5677 52.4659 -67.5419 177.1386 -15.4284 165.9277 104.7144 -73.9295 -140.9828 40.3733 159.2022 33.9358 -78.9749 -23.5889 -148.8553 98.2339 -83.2222 95.0218 39.2042 -142.5519 156.1998 -25.5562 -0.0706 -179.5681 -178.4735 2.029 0.0466 -179.6291 179.5371 -0.1387 0.0006 -179.5502 179.678 0.1272 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00087 0.00126 0.00268 0.00311 0.00415 0.00475 0.00504 0.00615 0.01018 0.01218 0.01369 0.01460 0.01618 0.02077 0.02400 0.02406 0.02973 0.03208 0.03461 0.03867 0.03931 0.03959 0.04102 0.04166 0.04215 0.04586 0.04685 0.04838 0.04944 0.05022 0.05912 0.06220 0.06479 0.06647 0.06969 0.07399 0.07951 0.08348 0.08485 0.09021 0.09499 0.10400 0.10804 0.11062 0.11533 0.11543 0.11686 0.12245 0.14700 0.15179 0.16841 0.17127 0.17571 0.17864 0.18765 0.18805 0.20325 0.20681 0.20835 0.21534 0.22069 0.22843 0.23438 0.23695 0.23996 0.24294 0.25505 0.26553 0.26964 0.28045 0.30688 0.31297 0.32288 0.32654 0.32747 0.32957 0.33415 0.33801 0.33950 0.34086 0.34201 0.34323 0.34584 0.36062 0.36524 0.36640 0.36797 0.37477 0.37897 0.40756 0.46161 0.46581 0.46832 0.48131 0.50584 0.52721 0.56793 0.74633 0.78123 Angle between quadratic step and forces= 74.30 degrees. 1 2 0.00000962 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 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 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 3.31136 3.28380 2.74920 2.57521 2.59528 1.82797 2.38715 2.33763 2.37968 2.76995 2.54605 1.91019 2.89650 2.91678 2.06904 2.07223 2.89864 2.06565 2.07669 3.01880 2.07664 2.88617 2.06631 2.94402 2.07637 2.06991 2.90884 2.83634 2.06604 2.07227 2.59366 2.70227 2.05016 2.58220 2.04832 2.04305 1.60512 2.15132 1.92942 2.12463 2.08780 2.06103 1.92074 1.91986 1.92974 1.89664 1.93134 1.86451 1.96832 1.94675 1.90762 1.87330 1.89844 1.86599 1.96266 1.96685 1.84664 1.94611 1.88953 1.84346 1.93727 1.90642 1.84290 2.00197 1.89128 1.87617 2.00649 1.88217 1.93703 1.87790 1.90753 1.84460 2.14611 2.09593 2.04006 2.22216 2.04375 2.01700 2.04380 1.85045 1.85687 1.94795 1.89839 1.85571 2.11865 1.92308 2.24112 1.98386 2.13903 2.16027 1.96824 2.16130 2.15363 1.94449 2.09328 2.24538 2.06336 2.13660 2.07384 3.11705 0.00104 -0.00060 3.13393 -0.47079 1.75355 -2.51666 -3.13714 0.15313 0.07417 3.07255 -1.39443 0.82326 2.82940 1.59480 -2.47070 -0.46456 -0.07174 3.12009 -3.06322 0.12861 -1.06217 3.11142 1.05178 1.02699 -1.08261 3.14094 3.08211 0.97252 -1.08712 2.91330 0.68459 -1.33603 0.81009 -1.41862 2.84394 -1.23193 2.82255 0.80193 0.93168 -1.23943 2.94775 3.08267 0.91156 -1.18444 -1.18748 2.92460 0.82859 -2.48661 0.80452 -0.26016 3.03097 1.78852 -1.20354 2.90721 0.81268 -1.20003 -1.18866 3.00000 0.98729 0.91570 -1.17883 3.09165 -0.26928 2.89598 1.82761 -1.29031 -2.46061 0.70465 2.77860 0.59229 -1.37837 -0.41170 -2.59802 1.71451 -1.45250 1.65844 0.68424 -2.48800 2.72620 -0.44604 -0.00123 -3.13405 -3.11495 0.03541 0.00081 -3.13512 3.13351 -0.00242 0.00001 -3.13374 3.13597 0.00222 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 -0.00000 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 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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 0.00001 -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 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00001 -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 -0.00001 -0.00002 -0.00002 -0.00002 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00000 -0.00000 -0.00000 -0.00001 -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 0.00001 -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 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00001 -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 -0.00001 -0.00002 -0.00002 -0.00002 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 3.31137 3.28380 2.74920 2.57521 2.59528 1.82797 2.38715 2.33763 2.37968 2.76995 2.54605 1.91019 2.89650 2.91678 2.06904 2.07223 2.89864 2.06565 2.07669 3.01880 2.07664 2.88617 2.06631 2.94402 2.07637 2.06991 2.90884 2.83634 2.06604 2.07227 2.59366 2.70227 2.05016 2.58220 2.04832 2.04305 1.60512 2.15132 1.92942 2.12463 2.08779 2.06103 1.92074 1.91986 1.92974 1.89664 1.93134 1.86451 1.96832 1.94675 1.90761 1.87330 1.89844 1.86599 1.96266 1.96685 1.84664 1.94611 1.88953 1.84346 1.93727 1.90642 1.84290 2.00197 1.89128 1.87617 2.00649 1.88217 1.93703 1.87790 1.90753 1.84460 2.14610 2.09593 2.04006 2.22216 2.04374 2.01700 2.04380 1.85045 1.85687 1.94795 1.89839 1.85571 2.11865 1.92308 2.24112 1.98386 2.13903 2.16027 1.96824 2.16130 2.15363 1.94449 2.09328 2.24538 2.06336 2.13660 2.07384 3.11705 0.00104 -0.00060 3.13393 -0.47078 1.75356 -2.51665 -3.13714 0.15312 0.07417 3.07255 -1.39442 0.82326 2.82941 1.59479 -2.47071 -0.46456 -0.07175 3.12009 -3.06321 0.12863 -1.06217 3.11142 1.05178 1.02699 -1.08261 3.14094 3.08211 0.97251 -1.08713 2.91330 0.68459 -1.33603 0.81009 -1.41862 2.84395 -1.23193 2.82255 0.80193 0.93167 -1.23943 2.94775 3.08267 0.91156 -1.18444 -1.18749 2.92459 0.82859 -2.48660 0.80452 -0.26016 3.03097 1.78852 -1.20354 2.90720 0.81268 -1.20003 -1.18866 3.00000 0.98730 0.91570 -1.17883 3.09165 -0.26929 2.89597 1.82759 -1.29033 -2.46063 0.70463 2.77860 0.59229 -1.37838 -0.41171 -2.59802 1.71450 -1.45249 1.65846 0.68426 -2.48798 2.72622 -0.44602 -0.00123 -3.13406 -3.11495 0.03541 0.00081 -3.13512 3.13351 -0.00242 0.00001 -3.13374 3.13597 0.00222 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000041 0.000010 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -1.253147e-11 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 1 1 2 2 3 3 4 5 6 7 7 7 8 8 8 8 9 9 9 10 10 11 11 12 12 12 13 15 15 15 16 17 17 18 18 19 16 19 11 20 20 32 14 13 14 10 13 29 9 10 21 22 11 23 24 20 25 12 26 14 27 28 15 16 30 31 17 18 33 19 34 35 1.7523 1.7377 1.4548 1.3627 1.3734 0.9673 1.2632 1.237 1.2593 1.4658 1.3473 1.0108 1.5328 1.5435 1.0949 1.0966 1.5339 1.0931 1.0989 1.5975 1.0989 1.5273 1.0934 1.5579 1.0988 1.0953 1.5393 1.5009 1.0933 1.0966 1.3725 1.43 1.0849 1.3664 1.0839 1.0811 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 11 20 10 10 13 9 9 9 10 10 21 8 8 8 11 11 23 7 7 7 8 8 20 2 2 2 9 9 12 11 11 11 14 14 27 5 5 7 4 4 6 13 13 13 16 16 30 1 1 15 16 16 18 17 17 19 1 1 18 2 2 3 1 2 3 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 19 20 32 13 29 29 10 21 22 21 22 22 11 23 24 23 24 24 8 20 25 20 25 25 9 12 26 12 26 26 14 27 28 27 28 28 7 15 15 6 12 12 16 30 31 30 31 31 15 17 17 18 33 33 19 34 34 18 35 35 3 10 10 91.9664 123.2613 110.5474 121.7323 119.6218 118.0881 110.0501 109.9996 110.5659 108.6693 110.6576 106.8283 112.7766 111.5404 109.2983 107.3323 108.7726 106.9133 112.4523 112.6923 105.8048 111.504 108.2618 105.6226 110.9972 109.23 105.5902 114.7046 108.3621 107.4969 114.9634 107.8403 110.9838 107.5955 109.2933 105.6876 122.9628 120.0877 116.8869 127.3202 117.098 115.5655 117.101 106.0229 106.3908 111.6092 108.77 106.3245 121.3897 110.1841 128.407 113.6665 122.5572 123.7742 112.7716 123.8335 123.3941 111.4113 119.9363 128.6509 118.2218 122.4181 118.822 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 16 16 20 20 20 11 11 32 32 13 13 13 29 29 29 10 10 29 29 10 10 10 21 21 21 22 22 22 9 9 9 21 21 21 22 22 22 8 8 8 23 23 23 24 24 24 7 7 8 8 25 25 2 2 2 9 9 9 26 26 26 11 11 27 27 28 28 5 5 5 7 7 7 13 13 30 30 31 31 1 1 15 15 16 16 33 33 17 17 34 1 1 1 1 2 2 2 2 2 3 3 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 16 16 19 19 11 11 11 20 20 20 20 10 10 10 10 10 10 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 20 20 20 20 20 20 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 15 17 18 35 9 12 26 3 10 2 10 8 20 25 8 20 25 5 15 5 15 11 23 24 11 23 24 11 23 24 7 20 25 7 20 25 7 20 25 2 12 26 2 12 26 2 12 26 2 3 2 3 2 3 14 27 28 14 27 28 14 27 28 4 6 4 6 4 6 16 30 31 16 30 31 1 17 1 17 1 17 18 33 18 33 19 34 19 34 1 35 1 178.5936 0.0597 -0.0342 179.5609 -26.974 100.471 -144.1939 -179.7447 8.7738 4.2495 176.044 -79.8949 47.1691 162.1127 91.3752 -141.5609 -26.6173 -4.1107 178.7679 -175.5095 7.369 -60.8577 178.2713 60.2625 58.8423 -62.0287 179.9625 176.5921 55.7211 -62.2877 166.9197 39.2242 -76.5488 46.4145 -81.281 162.946 -70.5842 161.7203 45.9473 53.3811 -71.014 168.8935 176.624 52.2288 -67.8636 -68.0378 167.567 47.4746 -142.472 46.0955 -14.9059 173.6616 102.4745 -68.958 166.5706 46.5629 -68.7566 -68.105 171.8872 56.5677 52.4659 -67.5419 177.1386 -15.4284 165.9277 104.7144 -73.9295 -140.9828 40.3733 159.2022 33.9358 -78.9749 -23.5889 -148.8553 98.2339 -83.2222 95.0218 39.2042 -142.5519 156.1998 -25.5562 -0.0706 -179.5681 -178.4735 2.029 0.0466 -179.6291 179.5371 -0.1387 0.0006 -179.5502 179.678 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) 35 35 35 1.00e+00 60 F 0.000000 7.320469 0.000000 6.709194 2.348028 0.000000 9.055211 4.194928 6.497332 0.000000 4.612349 3.513219 3.139046 6.182645 0.000000 8.447789 4.817724 6.826721 2.260610 5.544238 0.000000 3.833048 3.740594 3.000113 6.623420 2.271365 6.617896 0.000000 5.205227 2.926953 3.863593 4.404567 3.353078 4.843978 2.501809 0.000000 6.729043 2.463439 4.179561 3.223371 4.326688 4.279848 3.823463 1.532762 0.000000 5.068172 2.596750 2.559960 5.500197 2.800291 5.897605 1.465795 1.543496 2.520702 0.000000 7.464380 1.454816 3.712803 2.810088 4.081754 3.714704 4.273735 2.553935 1.533892 3.026286 0.000000 7.492713 2.431614 4.497576 2.411579 3.916402 2.388740 4.788805 3.208594 2.577531 3.872613 1.527293 0.000000 3.651544 4.046547 3.277995 6.830181 1.237021 6.391163 1.347311 3.226997 4.492175 2.457882 4.620912 4.737545 0.000000 8.326975 3.840882 6.015846 1.263227 5.252820 1.259274 6.036191 4.076131 3.233307 5.100795 2.601554 1.557907 6.021984 0.000000 2.839562 5.563416 4.494152 8.245884 2.410150 7.598652 2.461795 4.576505 5.948853 3.844740 6.149619 6.163275 1.539291 7.377589 0.000000 1.752298 6.495661 5.422635 8.993365 3.699807 8.492074 2.882467 4.959006 6.453604 4.323772 6.966376 7.129984 2.593690 8.235423 1.500928 0.000000 2.571768 7.165821 5.794383 9.947872 4.734873 9.652229 3.489060 5.703342 7.163660 4.869033 7.754809 8.124048 3.553086 9.284754 2.587688 1.372507 0.000000 2.573028 8.197954 6.996334 10.653661 5.908018 10.416223 4.468098 6.353353 7.835185 5.733121 8.633067 9.034739 4.706557 10.064594 3.803532 2.346121 1.429978 0.000000 1.737714 8.363894 7.505393 10.310424 5.961248 9.946220 4.681937 6.186465 7.697269 5.891411 8.585606 8.841869 4.835984 9.706310 3.979186 2.509814 2.329078 1.366441 0.000000 6.303263 1.362742 1.373360 5.261147 2.780182 5.680873 2.550916 2.596538 2.830780 1.597480 2.479565 3.360612 2.996151 4.816720 4.464520 5.320042 5.882143 6.948535 7.228617 0.000000 4.832309 3.243216 4.215793 4.309652 2.834225 4.230211 2.644731 1.094891 2.167046 2.159421 2.794338 2.886380 2.909768 3.708528 4.192071 4.718011 5.683819 6.374882 6.067007 2.994293 0.000000 4.913876 3.955753 4.706754 4.982549 4.136282 5.504461 2.857401 1.096578 2.175480 2.186110 3.501766 4.160410 3.750882 4.791213 4.880853 4.934265 5.574294 5.985533 5.711032 3.533826 1.759672 0.000000 7.119898 3.381049 5.244793 2.600616 5.045589 3.814336 4.661882 2.185071 1.093097 3.485830 2.132299 2.734900 5.251944 2.819733 6.644656 7.085594 7.867629 8.427742 8.132647 3.883486 2.537821 2.508227 0.000000 7.241244 2.769981 4.257080 3.854886 5.043290 5.247028 4.165183 2.161105 1.098939 2.750893 2.155325 3.493906 5.059608 4.116790 6.496204 6.884072 7.410541 8.029228 8.005005 3.050845 3.069749 2.518558 1.761099 0.000000 5.487504 3.139200 2.860760 6.051449 3.813312 6.747364 2.057569 2.157083 2.878789 1.098913 3.592835 4.697273 3.294930 5.845134 4.502578 4.725497 4.986641 5.723237 6.009505 2.169114 3.040535 2.413933 3.841957 2.678511 0.000000 8.519547 2.041361 4.338903 2.551180 5.123182 3.983191 5.262268 3.473042 2.145965 3.928688 1.093443 2.128951 5.674499 2.757812 7.210007 8.015698 8.748408 9.610537 9.589055 3.253429 3.818958 4.300606 2.491446 2.383636 4.301585 0.000000 8.148406 2.548567 4.486618 3.006413 4.121948 2.765969 5.318863 4.105321 3.492370 4.473863 2.137325 1.098767 5.111166 2.160854 6.501775 7.624162 8.613735 9.637370 9.530729 3.599814 3.785413 5.124698 3.760681 4.281750 5.305670 2.481117 0.000000 6.554819 2.769216 4.394942 3.219662 3.080885 2.576317 4.173139 2.896079 2.823855 3.548530 2.174986 1.095347 3.928248 2.180481 5.263032 6.247630 7.329398 8.239238 7.988222 3.284417 2.250616 3.832566 3.038908 3.857053 4.523474 3.052651 1.748693 0.000000 3.353498 4.631925 3.735574 7.391155 3.154269 7.449654 1.010827 3.065081 4.452047 2.152910 5.114478 5.703488 2.029645 6.871283 2.568820 2.433372 2.759423 3.590384 3.888952 3.411486 3.308903 3.074638 5.233055 4.659038 2.314695 6.065364 6.292588 5.086509 0.000000 2.974159 5.985224 5.176028 8.291085 2.537940 7.352270 3.273224 5.014854 6.344995 4.528879 6.449350 6.200217 2.119850 7.313021 1.093301 2.157948 3.394486 4.456787 4.385661 5.052117 4.406541 5.359315 6.929689 7.031642 5.323255 7.528807 6.496563 5.205126 3.502118 0.000000 3.716313 5.821871 4.365003 8.898614 2.813739 8.286350 2.992458 5.300154 6.577509 4.321265 6.624321 6.698544 2.127110 8.024549 1.096597 2.124740 2.746765 4.123524 4.589543 4.666577 5.011766 5.691938 7.371521 7.047476 4.890884 7.639438 6.893584 5.866951 3.102391 1.752656 0.000000 7.590445 2.376936 0.967318 6.529256 3.688005 6.882324 3.922072 4.533695 4.594108 3.387326 3.830655 4.548697 4.055934 6.063359 5.255659 6.290204 6.687414 7.924417 8.439968 1.937619 4.839880 5.452799 5.624346 4.663990 3.694799 4.285554 4.320341 4.598630 4.694095 5.842725 5.050077 0.000000 3.620404 7.132909 5.462949 10.287860 4.893344 10.079283 3.674638 6.064349 7.434323 4.992487 7.903024 8.366497 3.765883 9.638565 2.900843 2.159488 1.084896 2.224123 3.352135 5.795171 6.140741 6.050476 8.244380 7.596361 5.020554 8.851805 8.758226 7.640765 3.023029 3.817242 2.657906 6.309880 0.000000 3.620875 8.949165 7.627095 11.515300 6.852042 11.393842 5.277357 7.155199 8.590940 6.464777 9.431869 9.938571 5.633390 10.985524 4.768259 3.366572 2.223902 1.083925 2.161586 7.667386 7.283241 6.733740 9.206423 8.676429 6.303010 10.368137 10.541329 9.190637 4.342007 5.472055 4.949991 8.551183 2.636605 0.000000 2.462435 9.203412 8.475808 10.858123 6.898178 10.509259 5.593438 6.836871 8.315943 6.703972 9.310972 9.556244 5.803560 10.303775 5.001644 3.562215 3.378279 2.209386 1.081135 8.116943 6.721509 6.233157 8.648878 8.606749 6.774861 10.293605 10.308318 8.709727 4.789910 5.320192 5.652796 9.419204 4.360357 2.638973 0.000000 0.5792602 0.1420580 0.1296608 1 -1320.51739614 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111 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 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 2.35D-14 1.00D-09 XBig12= 1.47D+02 5.87D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 2.35D-14 1.00D-09 XBig12= 2.88D+01 1.99D+00. 105 vectors produced by pass 2 Test12= 2.35D-14 1.00D-09 XBig12= 2.80D-01 7.00D-02. 105 vectors produced by pass 3 Test12= 2.35D-14 1.00D-09 XBig12= 8.96D-04 2.60D-03. 105 vectors produced by pass 4 Test12= 2.35D-14 1.00D-09 XBig12= 1.62D-06 1.21D-04. 81 vectors produced by pass 5 Test12= 2.35D-14 1.00D-09 XBig12= 1.83D-09 4.75D-06. 19 vectors produced by pass 6 Test12= 2.35D-14 1.00D-09 XBig12= 1.77D-12 1.16D-07. 3 vectors produced by pass 7 Test12= 2.35D-14 1.00D-09 XBig12= 1.83D-15 3.67D-09. InvSVY: IOpt=1 It= 1 EMax= 3.71D-15 Solved reduced A of dimension 628 with 108 vectors. Isotropic polarizability for W= 0.000000 213.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT8503.500S 2025-11-19T10:25:40.000 -19.04365 -14.35631 -10.28631 -10.23402 -10.22535 -10.22303 -10.21532 -10.20694 -10.19826 -10.19472 -10.19428 -10.17493 -10.17123 -10.15310 -7.97037 -6.77247 -5.93435 -5.93072 -5.92751 -1.02972 -1.02146 -0.99058 -0.97674 -0.91605 -0.88946 -0.88079 -0.78994 -0.77419 -0.73469 -0.73373 -0.69559 -0.67031 -0.62161 -0.57896 -0.57699 -0.56136 -0.54494 -0.51998 -0.51446 -0.49821 -0.48426 -0.47636 -0.46099 -0.45381 -0.44275 -0.42019 -0.41359 -0.40690 -0.40339 -0.39817 -0.38886 -0.38577 -0.37942 -0.37334 -0.37141 -0.36526 -0.36198 -0.35687 -0.34491 -0.34299 -0.33986 -0.32925 -0.32183 -0.31210 -0.28041 -0.27750 -0.26305 -0.25597 -0.24306 -0.22820 -0.20819 -0.19557 -0.18998 -0.01760 0.02296 0.03088 0.05969 0.06640 0.09212 0.09321 0.09945 0.10347 0.11429 0.11684 0.12770 0.13968 0.14740 0.16162 0.17289 0.17549 0.18224 0.18428 0.18749 0.19968 0.20312 0.21531 0.22094 0.23435 0.23914 0.24816 0.25794 0.26337 0.27466 0.28541 0.30083 0.30489 0.30711 0.31561 0.34137 0.35326 0.36410 0.36764 0.38566 0.39201 0.41664 0.44388 0.45595 0.46103 0.48910 0.49524 0.51339 0.51834 0.53014 0.53182 0.55042 0.55292 0.55905 0.57800 0.58124 0.59232 0.59949 0.61566 0.61707 0.62116 0.63521 0.63713 0.64020 0.64977 0.66122 0.67054 0.67233 0.68395 0.69605 0.70872 0.71095 0.71948 0.73518 0.75118 0.75944 0.76840 0.77942 0.78707 0.79262 0.80459 0.81156 0.81885 0.82667 0.82988 0.83522 0.85119 0.86006 0.86594 0.87215 0.87784 0.88894 0.89116 0.89430 0.90625 0.91373 0.92038 0.92531 0.92618 0.93640 0.94089 0.94774 0.96741 0.98062 0.98895 0.99253 0.99967 1.00936 1.02089 1.02907 1.05575 1.06071 1.06944 1.08172 1.10280 1.11542 1.13014 1.13684 1.14320 1.15313 1.16732 1.18428 1.18698 1.21806 1.24831 1.27690 1.28154 1.28972 1.29430 1.32035 1.32757 1.34016 1.35448 1.37042 1.39232 1.41262 1.43685 1.44165 1.45228 1.47964 1.49788 1.51892 1.54365 1.54631 1.55373 1.56145 1.58656 1.61292 1.62640 1.63578 1.65081 1.68966 1.69470 1.69849 1.71130 1.73092 1.73896 1.75101 1.76857 1.78282 1.78979 1.79206 1.80631 1.82256 1.82910 1.83771 1.84979 1.85498 1.86083 1.86991 1.87940 1.88994 1.89337 1.90389 1.91533 1.92039 1.92768 1.94043 1.96233 1.96631 1.97892 1.98585 1.99824 2.01500 2.01838 2.03696 2.04745 2.06821 2.08450 2.08499 2.10322 2.11243 2.12939 2.14816 2.15553 2.16182 2.17177 2.18288 2.19206 2.19520 2.22033 2.22638 2.24203 2.24662 2.26189 2.28966 2.29438 2.31758 2.32314 2.33388 2.36643 2.37015 2.37446 2.38969 2.40703 2.42505 2.43881 2.44057 2.44853 2.47033 2.47664 2.49147 2.49940 2.50216 2.52281 2.53842 2.54938 2.56078 2.58163 2.58726 2.60147 2.61357 2.62250 2.64385 2.64644 2.67520 2.68610 2.71148 2.72090 2.72275 2.73027 2.73746 2.74423 2.77324 2.79228 2.81420 2.82533 2.84161 2.85902 2.86510 2.87724 2.89149 2.90657 2.92661 2.93511 2.93879 2.96361 2.97735 2.99532 3.04981 3.07571 3.09739 3.14170 3.16143 3.17739 3.19564 3.22797 3.28928 3.29831 3.33645 3.35625 3.38009 3.39692 3.41940 3.43126 3.45868 3.47824 3.52239 3.55243 3.58483 3.70345 3.76032 3.92159 3.95221 4.05667 4.15194 4.16698 4.19505 4.21520 4.26318 4.30390 4.34995 4.39799 4.47345 4.50888 4.57786 4.63976 4.69293 4.71804 4.75640 4.78793 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 S O O O O O N C C C C C C C C C C C C B H H H H H H H H H H H H H H H 0.230551 -0.469861 -0.520020 -0.663847 -0.579700 -0.677529 -0.524997 -0.188593 -0.213141 -0.063923 0.193998 -0.274468 0.597833 0.508103 -0.297236 -0.179648 -0.081999 -0.065741 -0.306069 0.511675 0.110269 0.089748 0.105782 0.091020 0.109537 0.082038 0.091520 0.089484 0.282365 0.145523 0.162870 0.320873 0.116538 0.116273 0.150774 -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 S O O O O O N C C C C C C C C C C C C B 0.230551 -0.469861 -0.199147 -0.663847 -0.579700 -0.677529 -0.242632 0.011423 -0.016339 0.045615 0.276036 -0.093465 0.597833 0.508103 0.011156 -0.179648 0.034539 0.050532 -0.155295 0.511675 -1.00000 234.138 4.423 213.143 18.978 11.224 194.633 257.984 0.514 252.585 32.245 17.607 242.645 -2.3104 0.0003 0.0017 0.0018 5.7665 7.1524 18.8742 28.9547 30.8633 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.4255 28.5510 30.7484 43.2569 52.3683 69.6336 79.9404 82.1865 114.0158 133.9886 188.4938 216.6060 256.4732 275.4560 292.0597 316.7542 339.2853 357.0539 363.3566 408.0040 444.1478 458.0543 484.4447 493.8414 518.2246 532.6139 568.3522 585.9727 591.9302 616.7413 619.5912 640.7106 692.9204 709.0317 713.7327 731.7938 752.9429 756.7202 830.5606 851.8656 858.5738 892.8538 900.1531 916.8906 920.4038 924.7303 948.6459 969.9844 982.9458 1049.4091 1060.4152 1061.1809 1089.8515 1103.4326 1121.5628 1134.4995 1140.3340 1145.0844 1216.5404 1217.2761 1231.4795 1252.0798 1267.6210 1275.0750 1285.1259 1319.9591 1326.2978 1332.5171 1363.6680 1378.7721 1388.8534 1394.0051 1394.3619 1409.6747 1436.4897 1462.3302 1473.1696 1497.6211 1497.7827 1509.7843 1558.3303 1595.8528 1690.3758 1718.3788 3024.7074 3026.5903 3031.4964 3044.2630 3060.4457 3080.0413 3091.0637 3097.9685 3114.1371 3116.0396 3212.7063 3228.2386 3268.1549 3617.2186 3818.5647 7.5605 7.7883 9.4421 6.8196 5.0208 6.1901 5.3830 5.8509 7.3431 4.7254 6.6027 6.1462 2.3983 5.4963 2.5092 5.1281 3.7806 4.1579 3.3792 3.8285 4.0016 4.6711 2.3998 2.1506 3.6294 1.5571 2.7007 2.7238 3.2097 2.6812 4.6014 3.0280 4.2824 1.4070 3.0208 4.8985 4.3491 4.1658 2.7692 1.8155 2.3248 2.3308 4.1096 2.2859 1.8148 1.9748 2.4354 2.3852 1.8974 1.7685 1.7059 1.6329 3.4071 1.2758 3.0143 2.4847 1.2819 2.1777 1.4512 1.4679 1.5252 1.3869 1.6215 1.5373 1.3881 1.5116 1.7045 1.3833 1.5303 1.6483 3.2845 2.3568 4.0073 1.5782 2.7652 1.0957 1.1059 1.2442 3.7526 1.1047 2.1521 5.3669 11.2157 9.8736 1.0717 1.0818 1.0678 1.0640 1.0640 1.0878 1.0959 1.0955 1.0996 1.0924 1.0901 1.0947 1.0979 1.0780 1.0650 0.0015 0.0037 0.0053 0.0075 0.0081 0.0177 0.0203 0.0233 0.0562 0.0500 0.1382 0.1699 0.0929 0.2457 0.1261 0.3031 0.2564 0.3123 0.2629 0.3755 0.4651 0.5774 0.3318 0.3090 0.5743 0.2602 0.5140 0.5510 0.6626 0.6009 1.0408 0.7324 1.2114 0.4168 0.9067 1.5456 1.4527 1.4055 1.1255 0.7762 1.0097 1.0948 1.9619 1.1323 0.9058 0.9950 1.2913 1.3222 1.0801 1.1475 1.1302 1.0834 2.3843 0.9152 2.2340 1.8842 0.9822 1.6824 1.2654 1.2815 1.3628 1.2810 1.5351 1.4726 1.3507 1.5517 1.7665 1.4472 1.6767 1.8461 3.7328 2.6984 4.5904 1.8478 3.3619 1.3805 1.4141 1.6441 4.9599 1.4836 3.0792 8.0531 18.8819 17.1777 5.7767 5.8385 5.7818 5.8099 5.8716 6.0804 6.1695 6.1947 6.2831 6.2495 6.6292 6.7215 6.9093 8.3103 9.1491 4.0430 0.4641 0.2055 3.8043 2.0252 12.7518 5.3396 5.5395 8.8330 6.9847 10.6346 8.4821 0.8399 9.2548 2.6141 2.3245 1.1409 6.1020 11.8663 16.2680 8.2996 14.8788 35.6410 68.9962 16.2642 179.7258 21.3166 11.7219 16.4618 4.5503 2.9357 17.9693 31.1520 65.9445 60.1821 7.0590 17.2658 17.1228 6.5692 17.2757 11.6551 106.9071 9.3070 70.3770 51.8417 24.0394 8.7617 9.8843 50.5717 7.1145 34.1881 18.6561 2.2769 4.7346 19.6954 6.7046 2.4471 32.1567 11.5723 13.9000 66.5635 62.0332 43.5323 68.7488 16.8159 71.7394 283.9793 165.6827 63.5375 33.7894 427.5825 27.3852 121.2986 58.6525 210.1565 22.5324 7.1158 22.0022 10.8209 4.6610 304.1927 3.7590 690.4726 490.6652 45.1532 53.6712 39.8767 49.3981 18.4021 12.9945 67.7155 93.7930 9.1239 24.6520 8.7356 7.9237 1.4733 83.5525 57.8581 -0.17 -0.06 -0.05 -0.03 0.02 -0.04 -0.11 0.08 -0.00 0.14 -0.07 -0.04 -0.01 0.11 0.04 0.26 -0.11 -0.01 -0.02 0.15 0.05 0.04 0.11 0.07 0.03 0.07 0.03 -0.02 0.13 0.04 0.03 0.00 -0.03 0.11 -0.04 -0.03 -0.01 0.12 0.05 0.17 -0.08 -0.03 -0.01 0.11 0.05 -0.03 -0.01 0.01 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