Gaussian 16 GINC-CIBELES05 ALCAMI Optimization CONF9 octanol EM64L-G16RevC.01 20-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 117 117 C1[X(C14H14IN5O6S)] C1[X(C14H14IN5O6S)] RB3LYP Gen FOpt #P B3LYP/gen Pseudo=read EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 493.14916999999997 0 1 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;9;10;11;12;13;3;4;5;6;7;8;2;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nI0S0O0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.0494,-.7007,-.1324;-.1925,.7029,1.6388;.4374,.089,2.7856;-.8302,2.0002,1.7576;-.3705,3.5726,-1.2046;-1.5328,1.6619,-1.2119;-.1175,-2.1511,.8769;-5.6073,.8965,.2172;-1.4003,-.29,1.0773;-2.2803,-2.2793,.2518;-4.3529,-2.7734,-.5455;-3.9024,-.6123,.2612;-6.0385,-1.1354,-.5696;1.0146,.7974,.3377;.8027,1.6135,-.773;2.2195,.1431,.5367;1.833,1.7569,-1.6906;3.2266,.2902,-.4067;3.0389,1.0938,-1.5188;-.5059,2.2732,-1.0657;-1.188,-1.6005,.7527;-3.5554,-1.8616,-.0164;-5.5889,-2.358,-.8089;-5.1563,-.3072,-.0309;-1.5389,4.3247,-1.5516;-6.5313,-3.3506,-1.3903;-4.7369,1.8622,.8084;2.3761,-.4617,1.4182;-2.3202,.1268,.8835;1.6983,2.3834,-2.5625;3.8198,1.2165,-2.2566;-2.0926,-3.247,.017;-2.2948,4.2566,-.7694;-1.2099,5.3554,-1.6455;-1.9601,3.9901,-2.4993;-6.031,-3.9762,-2.1277;-6.8965,-4.0116,-.6009;-7.3893,-2.8621,-1.8453;-4.3797,1.5357,1.7851;-3.8886,2.0828,.1615;-5.3374,2.7598,.929; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6491558/Gau-2067471.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6491558/" chk=opt-b3lyp-pople.chk #P B3LYP/gen Pseudo=read EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=32205,71=1,72=25,74=-5,82=7,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization CONF9 octanol 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 41 127 32 16 16 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 126.9004000 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 0 0 0 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 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 1 2 2 2 2 5 5 6 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 23 25 25 25 26 26 26 27 27 27 18 3 4 9 14 20 25 20 21 24 27 21 29 21 22 32 22 23 22 24 23 24 15 16 17 20 18 28 19 30 19 31 26 33 34 35 36 37 38 39 40 41 2.0928 1.4453 1.4505 1.6614 1.7773 1.3138 1.4321 1.2039 1.2102 1.3091 1.4282 1.3667 1.0283 1.3801 1.3683 1.0132 1.3219 1.3303 1.3259 1.3231 1.3245 1.3246 1.3944 1.3855 1.3871 1.4945 1.3877 1.0804 1.3869 1.0821 1.3848 1.0813 1.4871 1.0899 1.086 1.0897 1.0888 1.0925 1.0871 1.09 1.0894 1.0866 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 9 20 24 2 2 21 21 21 22 22 22 23 2 2 15 14 14 17 14 14 18 15 15 19 1 1 16 17 17 18 5 5 6 7 7 9 10 10 11 11 11 13 8 8 12 5 5 5 33 33 34 23 23 23 36 36 37 8 8 8 39 39 40 2 2 2 2 2 2 5 8 9 9 9 10 10 10 11 12 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 4 9 14 9 14 14 25 27 21 29 29 22 32 32 23 24 24 15 16 16 17 20 20 18 28 28 19 30 30 16 19 19 18 31 31 6 15 15 9 10 10 11 12 12 13 26 26 12 13 13 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 120.4365 109.3387 107.9092 104.0376 108.12 106.1463 117.4465 119.3549 122.7136 118.1516 118.8715 131.1813 114.0331 114.7553 115.1146 114.7781 115.125 120.7331 117.4112 121.5287 118.3327 123.1878 118.3707 118.9085 120.5056 120.5814 120.959 120.032 119.0045 119.5234 119.8726 120.6019 119.6561 119.2833 121.0603 125.258 111.533 123.1276 123.3163 120.901 115.7801 115.4699 119.3755 125.1546 124.6004 117.2476 118.1425 119.7828 114.9932 125.2239 111.0474 105.7992 111.3984 109.3534 109.6875 109.4643 110.9218 109.4637 111.3388 107.1761 109.7252 108.0835 111.6006 111.4447 105.5269 109.726 109.2182 109.2048 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 4 14 14 3 3 4 4 9 9 25 25 20 20 20 27 27 24 24 24 2 2 29 29 22 22 32 32 21 21 32 32 23 23 22 22 24 24 22 22 24 24 23 23 2 2 16 16 2 2 15 15 14 14 20 20 14 14 17 17 14 14 28 28 15 15 30 30 1 1 16 16 11 11 11 13 13 13 2 2 2 2 2 2 2 2 2 2 2 2 5 5 5 5 5 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 23 23 23 23 23 23 9 9 9 9 9 9 14 14 14 14 14 14 20 20 25 25 25 24 24 27 27 27 21 21 21 21 21 21 21 21 22 22 22 22 22 22 23 23 22 22 24 24 23 23 24 24 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 18 18 18 18 19 19 19 19 19 19 19 19 26 26 26 26 26 26 21 29 21 29 21 29 15 16 15 16 15 16 6 15 33 34 35 12 13 39 40 41 7 10 7 10 7 9 7 9 11 12 11 12 10 12 13 26 10 11 8 13 11 26 8 12 17 20 17 20 18 28 18 28 19 30 19 30 5 6 5 6 1 19 1 19 18 31 18 31 17 31 17 31 36 37 38 36 37 38 -54.0971 131.8692 176.0254 1.9917 62.0633 -111.9704 -164.9054 8.6272 -33.153 140.3796 77.9738 -108.4936 0.3099 177.103 63.1093 -178.3417 -59.4718 -0.3538 179.4997 -60.5028 62.5589 -179.0213 1.821 -177.5933 175.8137 -3.6006 -177.4987 1.9309 0.3612 179.7908 177.5704 -2.4715 -0.2772 179.6808 -179.7092 0.3355 -0.4378 -179.2885 -179.8103 0.1434 179.2391 -0.5983 0.0483 178.8895 -179.3346 0.5098 173.4794 -10.3807 0.2162 176.3561 -174.5546 4.6806 -1.0767 178.1585 0.7718 179.9916 -175.557 3.6628 124.9927 -58.1341 -58.8687 118.0044 -179.5592 0.9675 1.2062 -178.2671 -0.8789 179.3281 179.8935 0.1004 -179.4806 0.3087 -0.0091 179.7802 -40.0416 78.0201 -162.54 141.0312 -100.907 18.5328 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Berny optimization. local minimum Step number 17 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00354 0.00552 0.00980 0.00999 0.01262 0.01289 0.01447 0.01631 0.01852 0.01870 0.01957 0.01990 0.02116 0.02240 0.02261 0.02264 0.02270 0.02278 0.02291 0.02635 0.02643 0.02676 0.02780 0.02815 0.02880 0.04050 0.04191 0.05625 0.06966 0.07331 0.07670 0.09042 0.10185 0.10237 0.10352 0.10754 0.10819 0.11837 0.14071 0.14568 0.15333 0.15860 0.15983 0.15994 0.15998 0.16000 0.16000 0.16002 0.16014 0.16044 0.16068 0.16145 0.16158 0.17598 0.19789 0.21792 0.22495 0.23166 0.23316 0.24177 0.24353 0.24577 0.24918 0.24991 0.24999 0.25001 0.25002 0.25030 0.25134 0.25335 0.25588 0.26402 0.27454 0.28682 0.29173 0.33027 0.33604 0.34114 0.34565 0.34818 0.34837 0.34929 0.34976 0.35155 0.35194 0.35249 0.35509 0.35772 0.35841 0.36025 0.40423 0.40777 0.41032 0.43100 0.43535 0.45448 0.46157 0.47625 0.47863 0.48003 0.49075 0.51049 0.52057 0.54706 0.55213 0.59732 0.60446 0.60728 0.61390 0.63002 0.64399 0.65192 0.91050 0.97283 1.00778 1.01842 1.26261 -2.29081596e-08 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 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 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 4.01703 2.75587 2.76462 3.18321 3.41037 2.51659 2.74342 2.29276 2.30439 2.50182 2.74438 2.60602 1.94783 2.63035 2.60838 1.91685 2.51900 2.53862 2.52332 2.51575 2.52650 2.52514 2.65270 2.62799 2.63634 2.82916 2.63336 2.04192 2.63181 2.04650 2.62869 2.04523 2.82295 2.06095 2.05505 2.06130 2.06278 2.07079 2.05889 2.06158 2.05916 2.05584 2.08944 1.89862 1.88563 1.80977 1.90823 1.85915 2.03101 2.06785 2.15391 2.02742 2.04530 2.28954 1.98144 2.01190 2.00536 2.00456 2.00661 2.12618 2.02911 2.12478 2.05806 2.15807 2.06467 2.07474 2.09512 2.11331 2.11552 2.08126 2.08624 2.08236 2.09486 2.10592 2.08692 2.08858 2.10768 2.16977 1.94991 2.16248 2.16386 2.10443 2.01488 2.02243 2.07404 2.18669 2.17607 2.04541 2.06153 2.08357 2.01256 2.18705 1.91755 1.83551 1.92079 1.93073 1.92426 1.93325 1.92896 1.90080 1.93697 1.87588 1.92564 1.89404 1.92545 1.92524 1.82640 1.93020 1.92407 1.93011 -1.05368 2.45363 2.98772 0.21185 0.97499 -1.80088 -2.89885 0.15946 -0.59822 2.46008 1.34699 -1.87789 -0.00750 3.08688 1.08379 -3.12112 -1.03821 0.00033 3.14133 -1.06674 1.07089 -3.13601 0.16843 -2.97768 2.94085 -0.20526 -3.07941 0.06653 0.03381 -3.10343 3.12840 -0.00660 0.01557 -3.11943 -3.13295 0.00157 0.00325 -3.11784 3.12990 -0.00443 -3.13933 0.00292 -0.00453 3.11638 -3.13974 0.00123 3.04081 -0.17643 -0.01295 3.05300 -3.07007 0.06571 -0.01169 3.12409 0.02698 -3.13431 -3.04310 0.07880 2.35496 -0.83362 -0.86255 2.23206 -3.12784 0.02305 0.01963 -3.11266 -0.01620 3.12630 -3.13804 0.00446 3.14150 -0.00102 -0.00946 3.13121 -0.70084 1.35612 -2.84309 2.45987 -1.76636 0.31761 0.00000 -0.00002 -0.00002 -0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 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 -0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 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0.00002 0.00010 0.00010 0.00000 0.00001 -0.00007 -0.00006 -0.00007 -0.00004 -0.00006 -0.00003 0.00021 0.00014 0.00021 0.00014 0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00003 -0.00003 0.00002 0.00002 0.00004 0.00003 -0.00016 -0.00016 -0.00014 -0.00008 -0.00008 -0.00006 0.00001 -0.00001 -0.00001 -0.00002 -0.00003 -0.00000 0.00001 -0.00002 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00002 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 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 0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00002 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00002 0.00001 0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00000 -0.00002 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00002 -0.00000 -0.00000 0.00002 0.00001 -0.00002 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 0.00024 0.00014 0.00021 0.00011 0.00022 0.00012 0.00005 0.00001 0.00004 -0.00001 0.00004 -0.00000 -0.00005 -0.00005 -0.00001 -0.00002 -0.00002 -0.00023 -0.00014 0.00024 0.00025 0.00024 -0.00010 -0.00010 -0.00000 -0.00001 0.00023 0.00024 -0.00024 -0.00023 -0.00036 -0.00037 0.00011 0.00011 -0.00004 -0.00004 -0.00006 0.00006 0.00010 0.00010 0.00001 -0.00008 0.00007 -0.00005 -0.00009 0.00000 -0.00001 -0.00008 0.00003 -0.00003 0.00000 -0.00003 -0.00004 -0.00008 -0.00001 -0.00001 0.00005 0.00005 0.00007 0.00007 0.00001 0.00001 0.00006 0.00003 0.00010 0.00007 0.00000 -0.00001 -0.00000 -0.00001 -0.00004 -0.00004 -0.00001 -0.00000 -0.00025 -0.00026 -0.00024 -0.00014 -0.00015 -0.00013 4.01704 2.75585 2.76461 3.18319 3.41034 2.51658 2.74343 2.29274 2.30439 2.50182 2.74438 2.60601 1.94782 2.63035 2.60838 1.91685 2.51900 2.53859 2.52332 2.51574 2.52649 2.52513 2.65269 2.62799 2.63635 2.82916 2.63337 2.04192 2.63181 2.04650 2.62869 2.04523 2.82295 2.06095 2.05505 2.06130 2.06278 2.07079 2.05889 2.06158 2.05915 2.05584 2.08945 1.89863 1.88561 1.80978 1.90821 1.85916 2.03101 2.06784 2.15393 2.02741 2.04533 2.28953 1.98145 2.01189 2.00538 2.00457 2.00663 2.12616 2.02912 2.12479 2.05805 2.15808 2.06466 2.07475 2.09513 2.11329 2.11552 2.08127 2.08623 2.08237 2.09487 2.10591 2.08693 2.08856 2.10769 2.16979 1.94991 2.16246 2.16387 2.10443 2.01488 2.02244 2.07405 2.18667 2.17606 2.04541 2.06154 2.08357 2.01257 2.18704 1.91755 1.83551 1.92078 1.93073 1.92428 1.93324 1.92896 1.90081 1.93698 1.87587 1.92563 1.89404 1.92545 1.92524 1.82640 1.93021 1.92407 1.93010 -1.05345 2.45377 2.98793 0.21196 0.97521 -1.80076 -2.89880 0.15947 -0.59819 2.46008 1.34703 -1.87789 -0.00755 3.08683 1.08378 -3.12114 -1.03824 0.00010 3.14118 -1.06650 1.07114 -3.13578 0.16834 -2.97778 2.94085 -0.20527 -3.07918 0.06677 0.03358 -3.10366 3.12804 -0.00696 0.01569 -3.11932 -3.13299 0.00153 0.00319 -3.11778 3.13000 -0.00433 -3.13931 0.00284 -0.00446 3.11634 -3.13982 0.00123 3.04079 -0.17651 -0.01292 3.05297 -3.07007 0.06568 -0.01173 3.12401 0.02697 -3.13431 -3.04305 0.07885 2.35503 -0.83355 -0.86254 2.23207 -3.12778 0.02308 0.01973 -3.11260 -0.01620 3.12630 -3.13804 0.00445 3.14145 -0.00105 -0.00948 3.13120 -0.70109 1.35586 -2.84333 2.45973 -1.76651 0.31748 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000004 0.000922 0.000203 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.064557e-08 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 1 2 2 2 2 5 5 6 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 23 25 25 25 26 26 26 27 27 27 18 3 4 9 14 20 25 20 21 24 27 21 29 21 22 32 22 23 22 24 23 24 15 16 17 20 18 28 19 30 19 31 26 33 34 35 36 37 38 39 40 41 2.1257 1.4583 1.463 1.6845 1.8047 1.3317 1.4518 1.2133 1.2194 1.3239 1.4523 1.379 1.0307 1.3919 1.3803 1.0144 1.333 1.3434 1.3353 1.3313 1.337 1.3362 1.4037 1.3907 1.3951 1.4971 1.3935 1.0805 1.3927 1.083 1.391 1.0823 1.4938 1.0906 1.0875 1.0908 1.0916 1.0958 1.0895 1.0909 1.0897 1.0879 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 9 20 24 2 2 21 21 21 22 22 22 23 2 2 15 14 14 17 14 14 18 15 15 19 1 1 16 17 17 18 5 5 6 7 7 9 10 10 11 11 11 13 8 8 12 5 5 5 33 33 34 23 23 23 36 36 37 8 8 8 39 39 40 2 2 2 2 2 2 5 8 9 9 9 10 10 10 11 12 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 4 9 14 9 14 14 25 27 21 29 29 22 32 32 23 24 24 15 16 16 17 20 20 18 28 28 19 30 30 16 19 19 18 31 31 6 15 15 9 10 10 11 12 12 13 26 26 12 13 13 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 119.7159 108.7829 108.0387 103.6924 109.3334 106.5216 116.3684 118.4789 123.41 116.1626 117.1871 131.1809 113.5279 115.2736 114.8987 114.8529 114.9706 121.8214 116.2594 121.7411 117.9179 123.6481 118.297 118.8741 120.0413 121.0837 121.2106 119.2472 119.5327 119.3105 120.0268 120.6606 119.5719 119.6666 120.7614 124.3185 111.7215 123.9009 123.9803 120.5749 115.4443 115.8766 118.8339 125.2883 124.6799 117.1932 118.117 119.3797 115.3114 125.3089 109.8677 105.1669 110.0531 110.6226 110.2523 110.7669 110.5213 108.9077 110.9801 107.4802 110.331 108.5205 110.3204 110.3084 104.6449 110.5923 110.241 110.5871 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 4 4 14 14 3 3 4 4 9 9 25 25 20 20 20 27 27 24 24 24 2 2 29 29 22 22 32 32 21 21 32 32 23 23 22 22 24 24 22 22 24 24 23 23 2 2 16 16 2 2 15 15 14 14 20 20 14 14 17 17 14 14 28 28 15 15 30 30 1 1 16 16 11 11 11 13 13 2 2 2 2 2 2 2 2 2 2 2 2 5 5 5 5 5 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 23 23 23 23 23 9 9 9 9 9 9 14 14 14 14 14 14 20 20 25 25 25 24 24 27 27 27 21 21 21 21 21 21 21 21 22 22 22 22 22 22 23 23 22 22 24 24 23 23 24 24 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 18 18 18 18 19 19 19 19 19 19 19 19 26 26 26 26 26 21 29 21 29 21 29 15 16 15 16 15 16 6 15 33 34 35 12 13 39 40 41 7 10 7 10 7 9 7 9 11 12 11 12 10 12 13 26 10 11 8 13 11 26 8 12 17 20 17 20 18 28 18 28 19 30 19 30 5 6 5 6 1 19 1 19 18 31 18 31 17 31 17 31 36 37 38 36 37 -60.3716 140.5826 171.1839 12.1381 55.8628 -103.1831 -166.0917 9.1363 -34.2757 140.9523 77.1767 -107.5952 -0.4295 176.8654 62.0968 -178.827 -59.4851 0.0186 179.9848 -61.1198 61.3573 -179.6804 9.6505 -170.6082 168.4982 -11.7606 -176.4374 3.8119 1.9373 -177.8135 179.2443 -0.378 0.8923 -178.73 -179.5047 0.09 0.1861 -178.6392 179.33 -0.2537 -179.8701 0.1674 -0.2598 178.5555 -179.8936 0.0703 174.2254 -10.1086 -0.7418 174.9242 -175.9019 3.7649 -0.6698 178.9971 1.5459 -179.5825 -174.357 4.5146 134.9291 -47.7627 -49.4203 127.8879 -179.2121 1.3208 1.1246 -178.3424 -0.9281 179.1241 -179.7966 0.2556 179.9945 -0.0582 -0.5423 179.405 -40.155 77.6998 -162.8973 140.9402 -101.205 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 (5D, 7F) 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 9 10 11 12 13 3 4 5 6 7 8 2 6-311+G(d,p) 1 LANL2DZ 1 53 7 F and up 0 1 2 2 2 1.0715702 44.1936028 12.9367609 3.1956412 0.8589806 -0.07476210 -30.08112240 -75.37227210 -22.05637580 -1.69795850 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 S - F 0 1 2 2 2 127.9202670 78.6211465 36.5146237 9.9065681 1.9420086 2.93800360 41.24712670 287.86800950 114.37585060 37.65477140 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 P - F 0 1 2 2 2 13.0035304 76.0331404 24.1961684 6.4053433 1.5851786 2.22226300 39.40908310 177.40750020 77.98894620 25.75476410 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 D - F 0 1 2 2 2 40.4278108 28.9084375 15.6268936 4.1442856 0.9377235 7.05243600 33.30416350 186.94538750 71.96883610 9.36306570 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2 16 No pseudopotential on this center. 3 8 No pseudopotential on this center. 4 8 No pseudopotential on this center. 5 8 No pseudopotential on this center. 6 8 No pseudopotential on this center. 7 8 No pseudopotential on this center. 8 8 No pseudopotential on this center. 9 7 No pseudopotential on this center. 10 7 No pseudopotential on this center. 11 7 No pseudopotential on this center. 12 7 No pseudopotential on this center. 13 7 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 6 No pseudopotential on this center. 18 6 No pseudopotential on this center. 19 6 No pseudopotential on this center. 20 6 No pseudopotential on this center. 21 6 No pseudopotential on this center. 22 6 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 6 No pseudopotential on this center. 25 6 No pseudopotential on this center. 26 6 No pseudopotential on this center. 27 6 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 1 No pseudopotential on this center. 36 1 No pseudopotential on this center. 37 1 No pseudopotential on this center. 38 1 No pseudopotential on this center. 39 1 No pseudopotential on this center. 40 1 No pseudopotential on this center. 41 1 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F IExCor= 402 DFT=T 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9.041246 5.592889 4.334108 6.112318 5.393591 6.981236 6.562567 6.472803 0.000000 9.235760 4.111822 5.388950 3.329606 3.933021 2.463088 5.667316 2.096397 3.523145 4.609016 4.917846 2.669026 3.946408 4.907206 4.611090 6.265249 5.833856 7.193214 7.018057 3.400521 4.558377 3.935252 4.854604 2.705291 3.568082 6.251349 1.089660 6.733758 2.568886 6.022214 7.947930 5.584297 2.805798 4.537330 3.627278 6.824679 6.846478 6.399663 1.792686 0.000000 10.884837 5.481971 6.580002 4.483096 5.338992 4.221614 7.154932 2.022742 4.941101 5.936715 5.844585 3.728620 4.269280 6.520556 6.287364 7.865610 7.514806 8.859278 8.713587 5.053848 6.005202 5.057115 5.451834 3.236476 4.671250 6.698094 1.087903 8.243891 3.980618 7.658705 9.645660 6.900218 3.692701 5.434876 4.789113 7.474565 7.169209 6.648871 1.787431 1.790131 0.000000 C14H14IN5O6S C1 1 C1 1 C1 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 0 493.14916999999997 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;9;10;11;12;13;3;4;5;6;7;8;2;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nI0S0O0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.2538,-1.0079,-.3406;.1232,.4128,1.8231;.7854,-.3671,2.8624;-.4888,1.6982,2.16;-.0346,3.611,-.9599;-1.3131,1.7716,-.737;.0466,-2.3443,.5913;-5.2153,1.1923,.4594;-1.1575,-.4881,1.2021;-2.1302,-2.2206,-.0392;-4.2517,-2.434,-.9005;-3.6389,-.4596,.2583;-5.8203,-.6708,-.6424;1.2923,.6446,.468;1.0681,1.5844,-.5504;2.4741,-.0845,.5434;2.0802,1.7837,-1.4897;3.4525,.1174,-.4282;3.264,1.0517,-1.4413;-.2269,2.3121,-.7371;-.9978,-1.7149,.5927;-3.3851,-1.6774,-.227;-5.4632,-1.8822,-1.081;-4.8682,-.0074,.0201;-1.2224,4.4023,-1.2256;-6.4847,-2.6991,-1.8026;-4.2326,1.9736,1.1893;2.6244,-.7893,1.3485;-2.0198,.0348,.9891;1.9327,2.5086,-2.2806;4.0268,1.2167,-2.1912;-1.9903,-3.1388,-.4469;-1.886,4.3767,-.3604;-.8584,5.4122,-1.3994;-1.7372,4.0196,-2.1078;-6.0272,-3.2338,-2.637;-6.8908,-3.4487,-1.1142;-7.3042,-2.0746,-2.1569;-3.9297,1.4492,2.0966;-3.3681,2.1786,.5584;-4.7487,2.8971,1.4429; 0.2446104 0.0653924 0.0587930 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 692 692 692 692 692 MxSgAt= 41 MxSgA2= 41. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 692 692 692 692 692 MxSgAt= 41 MxSgA2= 41. 1 -2.87116034e-01 1.34137685e+00 -2.31155314e+00 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 53 16 8 8 8 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.008820940 -0.004982643 0.001513128 0.004643835 -0.001013906 -0.005315078 0.005182535 -0.005120342 0.014103800 -0.008743394 0.013323544 0.003324250 0.007221716 0.010654663 -0.000002907 -0.015673247 -0.006726449 -0.001631165 0.014722122 -0.009107634 0.000795388 -0.009638210 0.008284578 -0.000373773 -0.007410850 0.002507923 0.001964396 0.001992457 -0.005752989 -0.001114689 0.003267909 -0.011798767 -0.002806680 0.006529634 0.008228405 0.004526019 -0.011691331 0.003044553 -0.002770861 0.002766943 -0.000040355 -0.001057201 -0.002286074 0.001765586 -0.001297833 0.001646167 -0.003309308 0.003833438 0.001024353 0.002401406 -0.004282863 -0.001730689 0.000306007 -0.000159255 0.002018510 0.001671371 -0.004383937 0.009842299 -0.006325876 0.001250097 -0.005718170 0.001793069 -0.001145142 0.001701695 -0.000243019 0.000877576 -0.006111310 -0.006618201 -0.003982594 0.001720192 -0.002097280 -0.000042055 -0.009103022 0.008027262 -0.002618317 -0.003232329 -0.002608021 -0.002534534 0.007232866 0.009778967 0.004736027 -0.001202086 -0.000065337 0.000354517 -0.000589639 0.000975882 -0.001480384 -0.001313960 0.001062687 -0.000307024 0.001018293 -0.000200439 -0.000176568 0.001216312 -0.000757704 -0.000048716 0.000219463 -0.002029568 0.001567926 0.001642021 0.001159322 0.000189243 0.000681579 -0.002552712 -0.000874214 0.001640802 -0.000951388 -0.001061116 -0.000226521 -0.001042219 0.002159524 -0.001251059 0.001493980 -0.000430836 -0.000161065 -0.002213440 0.000759419 0.001084989 -0.001456268 -0.001841859 -0.001754673 0.000534660 -0.000215146 0.015673247 0.004883053 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1677.04279933835 -1677.04280080438 -0.000001466037 -1677.04280079241 0.000000011973 -1677.04280082731 -0.000000034899 -1677.04280082813 -0.000000000819 -1677.04280082871 -0.000000000586 -1677.04280082877 -0.000000000056 -1677.04280082878 -0.000000000015 -1677.04280082873 0.000000000055 -1677.04280083 9 1.663385445947e+03 -9.480205012772e+03 3.364852864427e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414590145 LenY= 1414102243 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT88955.500S 2024-09-20T18:57:41.000 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 I S O O O O O O N N N N N 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 0.302920 0.603460 -0.147829 -0.249579 -0.001470 -0.184503 -0.338494 -0.162658 -0.566902 -0.483074 -0.120762 -0.344202 -0.236731 -0.408167 0.849144 -0.310387 -0.242871 0.363394 -0.526714 -0.904900 0.346809 0.198569 0.117405 0.297883 -0.208727 -0.573369 -0.218724 0.201089 0.508838 0.181997 0.186595 0.412817 0.187444 0.180733 0.187625 0.176694 0.193349 0.176830 0.183647 0.186206 0.186615 -0.00000 -89.10094 -19.18912 -19.18578 -19.14680 -19.14679 -19.13428 -19.12600 -14.38161 -14.37420 -14.33992 -14.32952 -14.32749 -10.34653 -10.32991 -10.32681 -10.31861 -10.27740 -10.24432 -10.24369 -10.22961 -10.22566 -10.22300 -10.21510 -10.20857 -10.20763 -10.17064 -8.16167 -6.12488 -6.12402 -6.12256 -1.15483 -1.13172 -1.11956 -1.09447 -1.04559 -1.04474 -1.04074 -0.97975 -0.94860 -0.92412 -0.90586 -0.89953 -0.81397 -0.80189 -0.77034 -0.74621 -0.73729 -0.72597 -0.70054 -0.69551 -0.66573 -0.63867 -0.63705 -0.61471 -0.60422 -0.59307 -0.57767 -0.56508 -0.55510 -0.53597 -0.52334 -0.51893 -0.51389 -0.50916 -0.50084 -0.49164 -0.48293 -0.47736 -0.47552 -0.46857 -0.46293 -0.45638 -0.45205 -0.43232 -0.43017 -0.42146 -0.41880 -0.40791 -0.40257 -0.40030 -0.39835 -0.39022 -0.37943 -0.37614 -0.37092 -0.36560 -0.35895 -0.34578 -0.34393 -0.34063 -0.33228 -0.32602 -0.31616 -0.31087 -0.30678 -0.30200 -0.29865 -0.29399 -0.29214 -0.28219 -0.27117 -0.25398 -0.07830 -0.05817 -0.05007 -0.04367 -0.04052 -0.00479 0.00187 0.00881 0.01070 0.01627 0.01928 0.02717 0.02973 0.03222 0.03487 0.03969 0.04227 0.04523 0.05067 0.05492 0.05760 0.05809 0.06119 0.06167 0.06712 0.06973 0.07561 0.07800 0.08482 0.08542 0.08664 0.09067 0.09463 0.09842 0.10021 0.10477 0.10733 0.10938 0.11139 0.11754 0.12118 0.12385 0.12725 0.13137 0.13222 0.13591 0.13936 0.14291 0.14552 0.14652 0.14737 0.15235 0.15372 0.16182 0.16440 0.16542 0.16772 0.17140 0.17371 0.17512 0.18027 0.18257 0.18529 0.18822 0.18972 0.19454 0.19613 0.19792 0.20351 0.20527 0.20678 0.21238 0.21405 0.21535 0.21798 0.22146 0.22482 0.22731 0.23210 0.23429 0.23536 0.23569 0.24070 0.24196 0.24647 0.24792 0.25152 0.25342 0.25559 0.25926 0.25985 0.26324 0.26719 0.26970 0.27161 0.27574 0.27707 0.27824 0.28363 0.29189 0.29334 0.29468 0.29771 0.30028 0.30209 0.30482 0.30741 0.30931 0.31348 0.31749 0.32201 0.32372 0.32810 0.33085 0.33264 0.33906 0.34279 0.34585 0.34937 0.35385 0.35520 0.35606 0.35996 0.36275 0.37099 0.37523 0.37844 0.38310 0.38474 0.39137 0.39624 0.40139 0.40501 0.40828 0.41428 0.41669 0.41814 0.42711 0.43050 0.43819 0.44445 0.44883 0.45063 0.45906 0.45978 0.46241 0.46851 0.47257 0.47449 0.48171 0.48519 0.49215 0.49440 0.50698 0.51032 0.51988 0.52434 0.52980 0.53511 0.53716 0.54242 0.54712 0.55558 0.55943 0.56756 0.57319 0.58095 0.58487 0.58895 0.59431 0.60713 0.61220 0.61906 0.62404 0.62653 0.62989 0.64212 0.64709 0.65135 0.65218 0.66188 0.66687 0.67432 0.68125 0.68309 0.68614 0.69205 0.70474 0.71250 0.71532 0.72237 0.72968 0.73276 0.73570 0.74014 0.74761 0.75030 0.75543 0.76087 0.76954 0.77756 0.77906 0.79166 0.79806 0.80335 0.81215 0.82431 0.83074 0.83353 0.84300 0.84956 0.85827 0.86082 0.87140 0.87681 0.88036 0.89456 0.89708 0.89973 0.90957 0.91461 0.92418 0.93526 0.93907 0.94966 0.95095 0.95399 0.95550 0.96521 0.97322 0.97576 0.98887 0.99220 1.00580 1.01037 1.01346 1.02076 1.02828 1.03176 1.03816 1.04326 1.05361 1.05541 1.06656 1.07383 1.07487 1.07800 1.08734 1.09514 1.10323 1.11251 1.12799 1.12982 1.14560 1.14888 1.16076 1.17135 1.17929 1.18056 1.18552 1.19090 1.20083 1.20633 1.22151 1.22896 1.24116 1.24677 1.24905 1.25747 1.26407 1.27336 1.27613 1.28208 1.29097 1.30903 1.31464 1.32432 1.32724 1.33612 1.34792 1.35659 1.36407 1.37482 1.38581 1.38807 1.40113 1.40808 1.41956 1.43438 1.44774 1.45751 1.46793 1.47192 1.47329 1.48821 1.49556 1.50958 1.51276 1.53169 1.53494 1.54414 1.55673 1.55732 1.56473 1.56894 1.57551 1.58142 1.60255 1.60555 1.61181 1.62099 1.63090 1.64175 1.65447 1.66204 1.66984 1.67146 1.68204 1.68739 1.69288 1.69748 1.70582 1.71304 1.72255 1.72446 1.74173 1.75264 1.75728 1.76656 1.77883 1.77932 1.78309 1.79596 1.79907 1.81371 1.82780 1.83417 1.84951 1.85536 1.86258 1.87505 1.88731 1.89940 1.90353 1.91615 1.91950 1.93056 1.93493 1.95186 1.95784 1.97546 1.97948 1.98599 2.01495 2.02115 2.03392 2.03814 2.05555 2.05723 2.07260 2.07494 2.09539 2.10484 2.11822 2.12857 2.13272 2.14348 2.15073 2.17592 2.18856 2.20648 2.22650 2.23064 2.24281 2.25536 2.26018 2.27759 2.30635 2.32730 2.33802 2.35216 2.38269 2.38925 2.41531 2.42979 2.43344 2.45296 2.46144 2.46347 2.49649 2.50940 2.52037 2.52178 2.52844 2.53927 2.54334 2.54682 2.54896 2.56909 2.57102 2.58143 2.58505 2.59836 2.60542 2.61790 2.64219 2.64592 2.65402 2.66083 2.66527 2.68010 2.69739 2.70774 2.73216 2.73664 2.75559 2.75720 2.75991 2.76840 2.77130 2.79066 2.80017 2.80441 2.81439 2.81528 2.81715 2.82483 2.83255 2.83813 2.85242 2.85579 2.86221 2.87039 2.87633 2.88551 2.89109 2.90714 2.91412 2.91703 2.92233 2.93338 2.93990 2.94633 2.95082 2.95853 2.96370 3.00722 3.01148 3.02736 3.03728 3.04624 3.04829 3.07361 3.08630 3.10448 3.11344 3.12528 3.14288 3.17007 3.20749 3.20889 3.21766 3.23102 3.23636 3.26020 3.29883 3.33463 3.33920 3.34882 3.36174 3.38130 3.39600 3.42362 3.46591 3.49988 3.53075 3.54368 3.56777 3.57023 3.59815 3.60213 3.63274 3.65923 3.67139 3.68813 3.73451 3.75034 3.78453 3.79334 3.79772 3.81862 3.83471 3.85317 3.86849 3.88859 3.91242 3.92928 3.95410 3.96603 4.00198 4.01734 4.04723 4.06967 4.07585 4.11083 4.13587 4.15476 4.27967 4.36971 4.40967 4.45745 4.52394 4.68136 4.75849 4.81007 4.93906 4.98475 5.00797 5.02535 5.05399 5.08078 5.08848 5.09665 5.13420 5.15576 5.16747 5.21577 5.25654 5.29764 5.31907 5.32918 5.35790 5.38974 5.61860 5.79754 5.83378 5.91258 8.20578 12.16578 17.38324 17.42537 17.58923 23.50871 23.79513 23.83913 23.84267 23.85995 23.88089 23.89214 23.91546 23.93131 23.93348 23.97729 24.02971 24.05779 24.14209 35.51766 35.57504 35.63375 35.70432 35.71356 49.87548 49.89520 49.92748 49.95281 50.00493 50.02445 189.32153 1-A. 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 I S O O O O O O N N N N N 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 0.289615 0.454205 -0.164867 -0.264873 -0.046598 -0.229609 -0.334250 -0.173699 -0.463922 -0.469576 -0.116171 -0.317884 -0.230447 -0.329962 0.745309 -0.338136 -0.229825 0.400659 -0.570520 -0.648700 0.300051 0.186222 0.108615 0.269418 -0.205120 -0.562974 -0.215866 0.204581 0.487060 0.186578 0.188894 0.411398 0.189306 0.184177 0.190653 0.178004 0.194781 0.178311 0.185463 0.191559 0.188141 -0.00000 -1.72457995e-01 1.37512704e+00 -2.68995622e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4383 3.4952 -6.8372 7.6913 -168.6728 -158.7438 -183.4545 7.7811 -8.4844 -5.4619 1.6176 11.5465 -13.1641 7.7811 -8.4844 -5.4619 452.5790 35.0999 -76.1912 34.9438 -88.3790 -24.1131 90.3958 -3.2598 -51.6037 -27.8414 -13117.5109 -3229.8869 -1752.3613 -34.5848 -104.8639 -531.1133 -101.3779 -159.6818 -19.3721 -2419.4527 -2273.6644 -839.6266 120.8105 -15.6627 -86.5991 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1677.0428008 3.684E-9 6.98E-6 0.7136526,7.8959978,-8.6096504,4.6123965,-6.5306412,-6.5420131 C01 [X(C14H14I1N5O6S1)] -0.2164562 1.0242771 -2.8391167 0.000001664 -0.000005606 -0.000001847 -0.000008976 0.000003958 0.000016719 -0.000002657 0.000006172 -0.000021671 0.000016126 -0.000018705 -0.000006215 0.000009514 -0.000013399 0.000005499 0.000012858 0.000002484 0.000001696 0.000001048 -0.000005609 -0.000001304 0.000003097 -0.000006470 -0.000006043 0.000006073 0.000008404 -0.000000012 -0.000012799 -0.000008661 0.000016626 -0.000015078 0.000007097 0.000002849 -0.000003380 0.000003800 -0.000007606 0.000002260 -0.000004135 -0.000000853 -0.000012007 -0.000001501 0.000004181 0.000005052 -0.000007711 0.000012480 -0.000002647 0.000000342 -0.000002154 -0.000000646 0.000001485 -0.000006149 0.000010468 -0.000009866 0.000003361 -0.000002503 0.000000590 -0.000001527 -0.000020203 0.000012350 -0.000001683 0.000000846 0.000005267 -0.000006067 0.000016839 -0.000002766 -0.000006105 0.000004176 0.000003103 -0.000011339 -0.000009391 0.000012303 0.000016446 -0.000006588 0.000001859 -0.000000280 -0.000001968 0.000007222 0.000006314 0.000008807 0.000000835 0.000005584 0.000002317 -0.000002985 -0.000000782 -0.000001670 -0.000003595 -0.000002644 0.000001384 -0.000000345 -0.000000542 -0.000001056 -0.000001541 -0.000002650 -0.000001148 0.000001446 -0.000006543 0.000004283 0.000001491 0.000002672 0.000002185 0.000001747 0.000002047 0.000003664 0.000000966 0.000000692 -0.000003398 0.000003403 -0.000002911 -0.000002624 -0.000000554 -0.000002215 -0.000003291 0.000002735 -0.000000296 -0.000001401 -0.000001782 0.000000703 -0.000001145 0.000003531 0.000000343 0.000001917 0.000002638 0.000001226 493.14916999999997 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;9;10;11;12;13;3;4;5;6;7;8;2;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nI0S0O0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.0701,-.6814,-.1767;-.1631,.6843,1.7653;.5295,.0777,2.8963;-.8536,1.9624,1.9385;-.4702,3.5043,-1.3894;-1.6419,1.6329,-.9507;-.0622,-2.2021,.8799;-5.5194,.9723,.2836;-1.3807,-.3603,1.2514;-2.2339,-2.286,.2257;-4.3276,-2.7288,-.616;-3.8467,-.5949,.296;-5.9998,-1.0438,-.5854;1.0084,.8184,.3991;.7434,1.6121,-.728;2.2297,.1757,.5705;1.7545,1.7553,-1.6784;3.2075,.3155,-.4124;2.9783,1.1066,-1.5335;-.5892,2.2332,-1.0104;-1.1415,-1.6405,.7979;-3.5158,-1.8455,-.035;-5.5667,-2.2763,-.8701;-5.0969,-.2491,-.0033;-1.6985,4.1852,-1.7572;-6.5291,-3.2344,-1.4925;-4.5938,1.894,.9183;2.4101,-.4156,1.4568;-2.2691,.0805,.9707;1.5756,2.3683,-2.5531;3.7402,1.224,-2.2932;-2.0352,-3.2371,-.0657;-2.3709,4.2257,-.8996;-1.3918,5.1862,-2.0512;-2.1782,3.6678,-2.5891;-6.03,-3.8387,-2.2524;-6.8999,-3.9174,-.72;-7.3788,-2.7077,-1.9257;-4.2729,1.5029,1.8849;-3.7344,2.0716,.2724;-5.1662,2.8091,1.0538; Gaussian 16 GINC-CIBELES05 ALCAMI Optimization CONF9 octanol EM64L-G16RevC.01 117 C1[X(C14H14IN5O6S)] RB3LYP Gen Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/ChkBas 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 0 493.14916999999997 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;9;10;11;12;13;3;4;5;6;7;8;2;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nI0S0O0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.0701,-.6814,-.1767;-.1631,.6843,1.7653;.5295,.0777,2.8963;-.8536,1.9624,1.9385;-.4702,3.5043,-1.3894;-1.6419,1.6329,-.9507;-.0622,-2.2021,.8799;-5.5194,.9723,.2836;-1.3807,-.3603,1.2514;-2.2339,-2.286,.2257;-4.3276,-2.7288,-.616;-3.8467,-.5949,.296;-5.9998,-1.0438,-.5855;1.0084,.8184,.3991;.7434,1.6121,-.728;2.2297,.1757,.5705;1.7545,1.7553,-1.6784;3.2075,.3155,-.4124;2.9783,1.1066,-1.5335;-.5892,2.2332,-1.0104;-1.1415,-1.6405,.7979;-3.5158,-1.8455,-.035;-5.5667,-2.2763,-.8701;-5.0969,-.2491,-.0033;-1.6985,4.1852,-1.7572;-6.5291,-3.2344,-1.4925;-4.5938,1.894,.9183;2.4101,-.4156,1.4568;-2.2691,.0805,.9707;1.5756,2.3683,-2.5531;3.7402,1.224,-2.2932;-2.0352,-3.2371,-.0657;-2.3709,4.2257,-.8996;-1.3918,5.1862,-2.0512;-2.1782,3.6678,-2.5891;-6.03,-3.8387,-2.2524;-6.8999,-3.9174,-.72;-7.3788,-2.7077,-1.9257;-4.2729,1.5029,1.8849;-3.7344,2.0716,.2724;-5.1662,2.8091,1.0538; Optimization CONF9 octanol Redundant internal coordinates found in file. (old form). 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 41 127 32 16 16 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 126.9004000 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 0 0 0 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5830.0000000 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.chk" 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 1 2 2 2 2 5 5 6 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 23 25 25 25 26 26 26 27 27 27 18 3 4 9 14 20 25 20 21 24 27 21 29 21 22 32 22 23 22 24 23 24 15 16 17 20 18 28 19 30 19 31 26 33 34 35 36 37 38 39 40 41 2.1257 1.4583 1.463 1.6845 1.8047 1.3317 1.4518 1.2133 1.2194 1.3239 1.4523 1.379 1.0307 1.3919 1.3803 1.0144 1.333 1.3434 1.3353 1.3313 1.337 1.3362 1.4037 1.3907 1.3951 1.4971 1.3935 1.0805 1.3927 1.083 1.391 1.0823 1.4938 1.0906 1.0875 1.0908 1.0916 1.0958 1.0895 1.0909 1.0897 1.0879 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 3 4 4 9 20 24 2 2 21 21 21 22 22 22 23 2 2 15 14 14 17 14 14 18 15 15 19 1 1 16 17 17 18 5 5 6 7 7 9 10 10 11 11 11 13 8 8 12 5 5 5 33 33 34 23 23 23 36 36 37 8 8 8 39 39 40 2 2 2 2 2 2 5 8 9 9 9 10 10 10 11 12 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 4 9 14 9 14 14 25 27 21 29 29 22 32 32 23 24 24 15 16 16 17 20 20 18 28 28 19 30 30 16 19 19 18 31 31 6 15 15 9 10 10 11 12 12 13 26 26 12 13 13 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 119.7159 108.7829 108.0387 103.6924 109.3334 106.5216 116.3684 118.4789 123.41 116.1626 117.1871 131.1809 113.5279 115.2736 114.8987 114.8529 114.9706 121.8214 116.2594 121.7411 117.9179 123.6481 118.297 118.8741 120.0413 121.0837 121.2106 119.2472 119.5327 119.3105 120.0268 120.6606 119.5719 119.6666 120.7614 124.3185 111.7215 123.9009 123.9803 120.5749 115.4443 115.8766 118.8339 125.2883 124.6799 117.1932 118.117 119.3797 115.3114 125.3089 109.8677 105.1669 110.0531 110.6226 110.2523 110.7669 110.5213 108.9077 110.9801 107.4802 110.331 108.5205 110.3204 110.3084 104.6449 110.5923 110.241 110.5871 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 4 4 14 14 3 3 4 4 9 9 25 25 20 20 20 27 27 24 24 24 2 2 29 29 22 22 32 32 21 21 32 32 23 23 22 22 24 24 22 22 24 24 23 23 2 2 16 16 2 2 15 15 14 14 20 20 14 14 17 17 14 14 28 28 15 15 30 30 1 1 16 16 11 11 11 13 13 13 2 2 2 2 2 2 2 2 2 2 2 2 5 5 5 5 5 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 23 23 23 23 23 23 9 9 9 9 9 9 14 14 14 14 14 14 20 20 25 25 25 24 24 27 27 27 21 21 21 21 21 21 21 21 22 22 22 22 22 22 23 23 22 22 24 24 23 23 24 24 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 18 18 18 18 19 19 19 19 19 19 19 19 26 26 26 26 26 26 21 29 21 29 21 29 15 16 15 16 15 16 6 15 33 34 35 12 13 39 40 41 7 10 7 10 7 9 7 9 11 12 11 12 10 12 13 26 10 11 8 13 11 26 8 12 17 20 17 20 18 28 18 28 19 30 19 30 5 6 5 6 1 19 1 19 18 31 18 31 17 31 17 31 36 37 38 36 37 38 -60.3716 140.5826 171.1839 12.1381 55.8628 -103.1831 -166.0917 9.1363 -34.2757 140.9523 77.1767 -107.5952 -0.4295 176.8654 62.0968 -178.827 -59.4851 0.0186 179.9848 -61.1198 61.3573 -179.6804 9.6505 -170.6082 168.4982 -11.7606 -176.4374 3.8119 1.9373 -177.8135 179.2443 -0.378 0.8923 -178.73 -179.5047 0.09 0.1861 -178.6392 179.33 -0.2537 -179.8701 0.1674 -0.2598 178.5555 -179.8936 0.0703 174.2254 -10.1086 -0.7418 174.9242 -175.9019 3.7649 -0.6698 178.9971 1.5459 -179.5825 -174.357 4.5146 134.9291 -47.7627 -49.4203 127.8879 -179.2121 1.3208 1.1246 -178.3424 -0.9281 179.1241 -179.7966 0.2556 179.9945 -0.0582 -0.5423 179.405 -40.155 77.6998 -162.8973 140.9402 -101.205 18.198 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00022 0.00345 0.00398 0.00465 0.00505 0.00550 0.00604 0.00745 0.01024 0.01212 0.01459 0.01517 0.01635 0.01709 0.01883 0.02120 0.02198 0.02254 0.02373 0.02520 0.02578 0.02673 0.02809 0.03511 0.03656 0.04755 0.05318 0.05583 0.05700 0.06666 0.06919 0.08197 0.08293 0.08307 0.08390 0.09477 0.10896 0.11357 0.11556 0.12070 0.12219 0.12314 0.12462 0.12491 0.12563 0.12628 0.12867 0.14108 0.14364 0.14735 0.15808 0.16785 0.17365 0.17444 0.18066 0.18453 0.18544 0.18723 0.18848 0.19135 0.19294 0.19835 0.20702 0.21293 0.21936 0.22383 0.23292 0.23375 0.23598 0.24351 0.24391 0.24864 0.25914 0.26646 0.27995 0.28363 0.30553 0.32505 0.33172 0.33271 0.33347 0.34026 0.34086 0.34162 0.34449 0.34553 0.34764 0.35134 0.35520 0.35841 0.35962 0.36189 0.36357 0.36758 0.37029 0.37848 0.38458 0.41267 0.42100 0.42767 0.43691 0.45559 0.45829 0.45903 0.46477 0.50081 0.50275 0.52508 0.54348 0.56845 0.57102 0.58446 0.62141 0.64427 0.80181 0.82861 1.02666 Angle between quadratic step and forces= 84.14 degrees. 1 2 3 0.00167255 0.00000506 0.00000000 0.00000491 0.00000002 0.00000002 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 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 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 4.01703 2.75587 2.76462 3.18321 3.41037 2.51659 2.74342 2.29276 2.30439 2.50182 2.74438 2.60602 1.94783 2.63035 2.60838 1.91685 2.51900 2.53862 2.52332 2.51575 2.52650 2.52514 2.65270 2.62799 2.63634 2.82916 2.63336 2.04192 2.63181 2.04650 2.62869 2.04523 2.82295 2.06095 2.05505 2.06130 2.06278 2.07079 2.05889 2.06158 2.05916 2.05584 2.08944 1.89862 1.88563 1.80977 1.90823 1.85915 2.03101 2.06785 2.15391 2.02742 2.04530 2.28954 1.98144 2.01190 2.00536 2.00456 2.00661 2.12618 2.02911 2.12478 2.05806 2.15807 2.06467 2.07474 2.09512 2.11331 2.11552 2.08126 2.08624 2.08236 2.09486 2.10592 2.08692 2.08858 2.10768 2.16977 1.94991 2.16248 2.16386 2.10443 2.01488 2.02243 2.07404 2.18669 2.17607 2.04541 2.06153 2.08357 2.01256 2.18705 1.91755 1.83551 1.92079 1.93073 1.92426 1.93325 1.92896 1.90080 1.93697 1.87588 1.92564 1.89404 1.92545 1.92524 1.82640 1.93020 1.92407 1.93011 -1.05368 2.45363 2.98772 0.21185 0.97499 -1.80088 -2.89885 0.15946 -0.59822 2.46008 1.34699 -1.87789 -0.00750 3.08688 1.08379 -3.12112 -1.03821 0.00033 3.14133 -1.06674 1.07089 -3.13601 0.16843 -2.97768 2.94085 -0.20526 -3.07941 0.06653 0.03381 -3.10343 3.12840 -0.00660 0.01557 -3.11943 -3.13295 0.00157 0.00325 -3.11784 3.12990 -0.00443 -3.13933 0.00292 -0.00453 3.11638 -3.13974 0.00123 3.04081 -0.17643 -0.01295 3.05300 -3.07007 0.06571 -0.01169 3.12409 0.02698 -3.13431 -3.04310 0.07880 2.35496 -0.83362 -0.86255 2.23206 -3.12784 0.02305 0.01963 -3.11266 -0.01620 3.12630 -3.13804 0.00446 3.14150 -0.00102 -0.00946 3.13121 -0.70084 1.35612 -2.84309 2.45987 -1.76636 0.31761 0.00000 -0.00002 -0.00002 -0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 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 -0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00001 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 -0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00001 -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 0.00001 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 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00004 -0.00004 -0.00006 -0.00003 0.00003 -0.00001 0.00000 -0.00004 0.00002 0.00001 0.00001 0.00002 -0.00000 0.00000 -0.00006 0.00003 0.00005 -0.00004 -0.00005 0.00007 -0.00002 0.00002 0.00001 0.00003 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00009 -0.00004 -0.00004 -0.00001 -0.00001 0.00000 0.00003 0.00001 -0.00003 0.00003 -0.00004 0.00000 -0.00000 -0.00001 0.00004 0.00006 -0.00003 -0.00000 -0.00001 -0.00001 0.00004 0.00002 -0.00000 -0.00001 0.00002 -0.00002 0.00001 0.00001 -0.00003 0.00003 0.00000 -0.00003 -0.00000 0.00001 -0.00001 0.00002 0.00001 -0.00003 0.00001 -0.00002 0.00001 0.00003 -0.00001 -0.00002 0.00002 -0.00002 -0.00001 0.00005 -0.00001 -0.00003 -0.00001 -0.00017 0.00018 0.00003 -0.00002 -0.00001 -0.00001 -0.00000 -0.00002 -0.00000 0.00003 0.00000 -0.00024 0.00021 0.00008 -0.00023 -0.00018 0.00037 -0.00003 -0.00001 -0.00001 0.00005 0.00002 -0.00002 0.00043 0.00020 0.00037 0.00014 0.00040 0.00017 0.00010 0.00002 0.00008 0.00001 0.00009 0.00002 -0.00005 -0.00010 0.00000 -0.00001 -0.00002 -0.00025 -0.00021 0.00031 0.00034 0.00030 -0.00020 -0.00026 0.00005 -0.00001 0.00061 0.00067 -0.00053 -0.00047 -0.00083 -0.00093 0.00032 0.00022 -0.00006 0.00006 -0.00016 -0.00037 0.00020 0.00008 -0.00009 -0.00014 0.00012 0.00032 -0.00000 0.00005 -0.00002 -0.00006 0.00005 0.00002 0.00003 0.00001 -0.00005 -0.00007 -0.00002 -0.00001 0.00001 0.00002 0.00011 0.00007 0.00008 0.00004 0.00001 0.00001 0.00003 0.00003 -0.00001 -0.00001 -0.00002 -0.00003 0.00001 0.00002 0.00001 0.00002 -0.00672 -0.00702 -0.00637 -0.00691 -0.00721 -0.00656 0.00000 -0.00004 -0.00004 -0.00004 -0.00006 -0.00003 0.00003 -0.00001 0.00000 -0.00004 0.00002 0.00001 0.00001 0.00002 -0.00000 0.00000 -0.00006 0.00003 0.00005 -0.00004 -0.00005 0.00007 -0.00002 0.00002 0.00001 0.00003 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00009 -0.00004 -0.00004 -0.00001 -0.00001 0.00000 0.00003 0.00001 -0.00003 0.00003 -0.00004 0.00000 -0.00000 -0.00001 0.00004 0.00006 -0.00003 -0.00000 -0.00001 -0.00001 0.00004 0.00002 -0.00000 -0.00001 0.00002 -0.00002 0.00001 0.00001 -0.00003 0.00003 0.00000 -0.00003 -0.00000 0.00001 -0.00001 0.00002 0.00001 -0.00003 0.00001 -0.00002 0.00001 0.00003 -0.00001 -0.00002 0.00002 -0.00002 -0.00001 0.00005 -0.00001 -0.00003 -0.00001 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2.51895 2.53865 2.52337 2.51571 2.52644 2.52521 2.65268 2.62800 2.63635 2.82920 2.63337 2.04193 2.63181 2.04650 2.62871 2.04523 2.82295 2.06094 2.05505 2.06130 2.06287 2.07075 2.05886 2.06158 2.05915 2.05584 2.08947 1.89863 1.88560 1.80980 1.90819 1.85916 2.03101 2.06784 2.15395 2.02748 2.04527 2.28953 1.98143 2.01189 2.00540 2.00458 2.00661 2.12617 2.02913 2.12477 2.05807 2.15808 2.06465 2.07477 2.09512 2.11328 2.11552 2.08127 2.08623 2.08238 2.09488 2.10590 2.08694 2.08855 2.10769 2.16980 1.94990 2.16246 2.16389 2.10441 2.01487 2.02248 2.07403 2.18666 2.17607 2.04524 2.06171 2.08360 2.01255 2.18704 1.91754 1.83551 1.92077 1.93073 1.92430 1.93325 1.92872 1.90101 1.93705 1.87565 1.92546 1.89441 1.92543 1.92523 1.82639 1.93024 1.92408 1.93009 -1.05325 2.45383 2.98809 0.21199 0.97539 -1.80071 -2.89875 0.15948 -0.59815 2.46009 1.34708 -1.87787 -0.00755 3.08679 1.08380 -3.12113 -1.03823 0.00007 3.14112 -1.06644 1.07122 -3.13571 0.16823 -2.97793 2.94090 -0.20527 -3.07880 0.06720 0.03328 -3.10390 3.12757 -0.00753 0.01590 -3.11921 -3.13300 0.00163 0.00309 -3.11821 3.13010 -0.00435 -3.13941 0.00278 -0.00442 3.11670 -3.13974 0.00127 3.04078 -0.17649 -0.01290 3.05302 -3.07004 0.06572 -0.01174 3.12402 0.02696 -3.13432 -3.04310 0.07882 2.35507 -0.83354 -0.86247 2.23211 -3.12783 0.02307 0.01966 -3.11263 -0.01620 3.12629 -3.13806 0.00444 3.14151 -0.00100 -0.00945 3.13123 -0.70755 1.34910 -2.84947 2.45296 -1.77357 0.31105 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000004 0.010192 0.001673 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.685714e-08 Grimme-D3 -0.0518013633 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 5.746557 0.000000 5.534997 1.458342 0.000000 6.823035 1.462975 2.526307 0.000000 7.048773 4.242452 5.577368 3.687671 0.000000 7.141859 3.234688 4.683237 3.012844 2.251090 0.000000 5.456102 3.020769 3.100551 4.369146 6.154529 4.533600 0.000000 10.727696 5.564857 6.649457 5.048555 5.890982 4.122435 6.341394 0.000000 6.614717 1.684480 2.558548 2.478799 4.768342 2.981632 2.295334 4.454383 0.000000 7.488972 3.934585 4.511719 4.784090 6.264716 4.134292 2.269631 4.627619 2.342775 0.000000 9.628149 5.887443 6.618448 6.371845 7.370789 5.133134 4.550686 3.990966 4.216799 2.299592 0.000000 8.929698 4.166953 5.134662 4.265634 5.571741 3.373173 4.152850 2.292241 2.655012 2.337936 2.369888 0.000000 11.083304 6.525200 7.484074 6.472239 7.204683 5.127273 6.224406 2.247436 5.017696 4.047564 2.374027 2.369433 0.000000 4.367853 1.804691 2.648326 2.673083 3.549473 3.083793 3.240496 6.530645 2.797029 4.492264 6.487406 5.057691 7.317926 0.000000 4.927914 2.810503 3.941454 3.127798 2.343209 2.395765 4.216845 6.376098 3.509910 4.996875 6.676093 5.194981 7.248711 1.403746 0.000000 3.059548 2.722437 2.882571 3.817106 4.712752 4.407599 3.316935 7.795183 3.712851 5.109042 7.269222 6.131169 8.399223 1.390670 2.440992 0.000000 4.380135 4.084554 5.024195 4.463987 2.844618 3.475712 5.050382 7.574465 4.784227 5.988809 7.630759 6.387141 8.316188 2.398042 1.395091 2.789035 0.000000 2.125721 4.029828 4.263282 4.973078 4.964667 5.053915 4.324258 8.779188 4.927069 6.064974 8.129385 7.147870 9.308657 2.397380 2.802225 1.393513 2.405570 0.000000 3.068071 4.574830 5.165067 5.241269 4.202653 4.686532 5.100610 8.690865 5.376606 6.463108 8.302318 7.267937 9.280579 2.774635 2.428880 2.419484 1.392691 1.391045 0.000000 6.420106 3.207037 4.599951 2.973069 1.331720 1.213276 4.849979 5.250756 3.530999 4.965484 6.225094 4.507286 6.339791 2.557505 1.497128 3.831309 2.483519 4.295358 3.777634 0.000000 6.360282 2.701374 3.185550 3.790008 5.630523 3.744694 1.219431 5.124166 1.379046 1.391922 3.651669 2.943306 5.086468 3.290488 4.057069 3.835989 5.103946 4.919790 5.473052 4.310429 0.000000 8.665550 4.569520 5.353032 5.047870 6.303149 4.055730 3.590424 3.472197 2.901587 1.380297 1.332998 1.335285 2.667568 5.268127 5.529474 6.120595 6.591117 7.072092 7.289269 5.113843 2.524428 0.000000 10.778003 6.701371 7.542578 6.933037 7.723891 5.540022 5.776454 3.447720 5.068995 3.508346 1.343378 2.673057 1.336964 7.377017 7.413246 8.298844 8.396882 9.160411 9.214184 6.717865 4.771660 2.255967 0.000000 10.177685 5.323662 6.338062 5.163980 6.116853 4.046815 5.471984 1.323909 3.923943 3.521155 2.667570 1.331276 1.336245 6.211051 6.172395 7.361319 7.332579 8.333655 8.330042 5.243609 4.268864 2.247115 2.254193 0.000000 8.484984 5.198219 6.594671 4.394623 1.451755 2.677264 7.101299 5.393190 5.460188 6.789336 7.484468 5.628462 6.871423 4.828255 3.693615 6.076575 4.222993 6.391484 5.603618 2.366097 6.385650 6.529733 7.582888 5.855661 0.000000 11.949445 8.154392 8.947349 8.425463 9.062554 6.918675 6.965227 4.676609 6.503519 4.722315 2.422890 4.166639 2.429299 8.764561 8.772733 9.622900 9.672120 10.419641 10.451610 8.087521 6.067322 3.624030 1.493839 3.630516 8.857442 0.000000 10.060880 4.670218 5.784333 3.877346 4.992226 3.503537 6.108508 1.452261 3.939093 4.849850 4.877970 2.672056 3.587317 5.728068 5.592389 7.045044 6.860265 8.069809 7.998010 4.457726 4.942134 4.006781 4.640687 2.386500 4.559710 5.988127 0.000000 3.132788 2.815389 2.419117 4.066762 5.635760 5.139178 3.104309 8.135076 3.796726 5.155670 7.419174 6.366080 8.677051 2.146178 3.415039 1.080540 3.869352 2.159687 3.403149 4.700948 3.814244 6.275816 8.515047 7.649529 6.955354 9.826142 7.394449 0.000000 7.467318 2.330458 3.397074 2.545893 4.530793 2.548531 3.176301 3.439719 1.030749 2.481281 3.827131 1.843931 4.195631 3.407862 3.782362 4.517558 5.100252 5.653449 5.904195 3.373529 2.064734 2.504969 4.451619 3.008961 4.961384 5.933219 2.948773 4.730492 0.000000 5.211463 4.950475 6.003006 5.122469 2.613396 3.668915 5.946095 7.767513 5.537006 6.625477 8.036217 6.804345 8.538179 3.382196 2.143688 3.871985 1.082960 3.385162 2.144590 2.661682 5.889114 7.072418 8.684306 7.607585 3.828029 9.909637 7.094833 4.952292 5.694981 0.000000 3.143061 5.656713 6.209093 6.289301 4.872770 5.562058 6.021986 9.614702 6.426256 7.372548 9.139275 8.220254 10.145218 3.856889 3.403132 3.403163 2.145464 2.155547 1.082288 4.626855 6.449056 8.195714 10.044629 9.247069 6.215684 11.223863 8.956407 4.303440 6.933403 2.462190 0.000000 7.551728 4.715292 5.132127 5.696226 7.046095 4.965363 2.420329 5.475499 3.230971 1.014351 2.411742 3.223898 4.560533 5.091853 5.627913 5.499160 6.472039 6.342474 6.793913 5.736474 2.023265 2.032155 3.747257 4.278588 7.620025 4.714976 5.817417 5.480831 3.483571 7.116592 7.630061 0.000000 8.942662 4.951526 6.326655 3.934390 2.091215 2.693847 7.057846 4.679430 5.161253 6.609690 7.230073 5.181281 6.405872 4.971550 4.069346 6.303147 4.871246 6.829772 6.224617 2.675258 6.229353 6.238406 7.244972 5.315887 1.090607 8.561237 3.699036 7.067692 4.548739 4.664662 6.949697 7.516774 0.000000 8.927411 6.028471 7.366481 5.157528 2.028873 3.728252 8.058905 6.343904 6.455282 7.856730 8.563077 6.705027 7.886416 5.553618 4.368575 6.715205 4.670068 6.896569 6.000823 3.232320 7.401580 7.617187 8.632141 6.889499 1.087484 9.879810 5.468980 7.624974 5.997484 4.122850 6.488071 8.678072 1.790950 0.000000 8.790505 5.649964 7.092874 5.016122 2.093660 2.666935 7.139056 5.165337 5.622293 6.585873 7.030540 5.410882 6.388863 5.215633 4.028066 6.450379 4.466936 6.706812 5.853579 2.659908 6.381479 6.221599 7.054639 5.526940 1.090796 8.232352 4.613354 7.354953 5.054551 3.972554 6.409925 7.352904 1.789650 1.792665 0.000000 11.725554 8.427241 9.212691 8.832313 9.250670 7.133549 6.935714 5.462382 6.781735 4.791868 2.609169 4.667227 3.254318 8.846388 8.826821 9.607599 9.603199 10.294367 10.301569 8.246907 6.167130 3.900139 2.136902 4.337485 9.131765 1.091575 6.706649 9.834173 6.316027 9.821546 11.004013 4.593713 8.958413 10.149019 8.443691 0.000000 12.411574 8.528536 9.177943 8.842877 9.842266 7.648872 7.228842 5.179064 6.855778 5.032633 2.835546 4.625301 3.014261 9.285594 9.433693 10.088006 10.392194 10.962277 11.112220 8.816925 6.375548 4.026730 2.119734 4.149777 9.684117 1.095817 6.463316 10.182219 6.347115 10.710030 11.921393 4.955449 9.319559 10.723227 9.128092 1.763789 0.000000 12.733393 8.786027 9.672176 8.906114 9.306174 7.259683 7.852353 4.677723 7.182054 5.592527 3.320467 4.677139 2.542923 9.390629 9.277089 10.337679 10.168463 11.113021 11.044122 8.446768 6.889165 4.386494 2.141049 3.866149 8.933418 1.089520 6.084426 10.607433 6.501681 10.312183 11.799340 5.682799 8.614169 9.908299 8.254232 1.790255 1.773795 0.000000 9.813923 4.192215 5.110481 3.450405 5.402491 3.870378 5.698011 2.097522 3.498299 4.611627 4.915805 2.665982 3.946013 5.528891 5.657063 6.765564 7.006517 7.914807 8.026418 4.741911 4.568205 3.933366 4.852504 2.704485 5.204553 6.240199 1.090943 6.966105 2.621902 7.392549 9.041246 5.592889 4.334108 6.112318 5.393591 6.981236 6.562567 6.472803 0.000000 9.235760 4.111822 5.388950 3.329606 3.933021 2.463088 5.667316 2.096397 3.523145 4.609016 4.917846 2.669026 3.946408 4.907206 4.611090 6.265249 5.833856 7.193214 7.018057 3.400521 4.558377 3.935252 4.854604 2.705291 3.568082 6.251349 1.089660 6.733758 2.568886 6.022214 7.947930 5.584297 2.805798 4.537330 3.627278 6.824679 6.846478 6.399663 1.792686 0.000000 10.884837 5.481971 6.580002 4.483096 5.338992 4.221614 7.154932 2.022742 4.941101 5.936715 5.844585 3.728620 4.269280 6.520556 6.287364 7.865610 7.514806 8.859278 8.713587 5.053848 6.005202 5.057115 5.451834 3.236476 4.671250 6.698094 1.087903 8.243891 3.980618 7.658705 9.645660 6.900218 3.692701 5.434876 4.789113 7.474565 7.169209 6.648871 1.787431 1.790131 0.000000 C14H14IN5O6S C1 1 C1 1 C1 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 0 493.14916999999997 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;9;10;11;12;13;3;4;5;6;7;8;2;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nI0S0O0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.2538,-1.0079,-.3406;.1232,.4128,1.8231;.7854,-.3671,2.8624;-.4888,1.6982,2.16;-.0346,3.611,-.9599;-1.3131,1.7716,-.737;.0466,-2.3443,.5913;-5.2153,1.1923,.4594;-1.1575,-.4881,1.2021;-2.1302,-2.2206,-.0392;-4.2517,-2.434,-.9005;-3.6389,-.4596,.2583;-5.8203,-.6708,-.6424;1.2923,.6446,.468;1.0681,1.5844,-.5504;2.4741,-.0845,.5434;2.0802,1.7837,-1.4897;3.4525,.1174,-.4282;3.264,1.0517,-1.4413;-.2269,2.3121,-.7371;-.9978,-1.7149,.5927;-3.3851,-1.6774,-.227;-5.4632,-1.8822,-1.081;-4.8682,-.0074,.0201;-1.2224,4.4023,-1.2256;-6.4847,-2.6991,-1.8026;-4.2326,1.9736,1.1893;2.6244,-.7893,1.3485;-2.0198,.0348,.9891;1.9327,2.5086,-2.2806;4.0268,1.2167,-2.1912;-1.9903,-3.1388,-.4469;-1.886,4.3767,-.3604;-.8584,5.4122,-1.3994;-1.7372,4.0196,-2.1078;-6.0272,-3.2338,-2.637;-6.8908,-3.4487,-1.1142;-7.3042,-2.0746,-2.1569;-3.9297,1.4492,2.0966;-3.3681,2.1786,.5584;-4.7487,2.8971,1.4429; 0.2446104 0.0653924 0.0587930 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 692 692 692 692 692 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1677.04280082866 -1677.04280082864 0.000000000019 -1677.04280083 2 1.663385445592e+03 -9.480205010448e+03 3.364852862458e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414590145 LenY= 1414102243 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 41. Will process 42 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. Defaulting to unpruned grid for atomic number 53. 12702 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 123 IRICut= 307 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 5.79D-14 1.00D-09 XBig12= 3.58D+02 6.41D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 5.79D-14 1.00D-09 XBig12= 6.75D+01 1.23D+00. 123 vectors produced by pass 2 Test12= 5.79D-14 1.00D-09 XBig12= 6.18D-01 7.26D-02. 123 vectors produced by pass 3 Test12= 5.79D-14 1.00D-09 XBig12= 4.91D-03 7.02D-03. 123 vectors produced by pass 4 Test12= 5.79D-14 1.00D-09 XBig12= 1.41D-05 4.45D-04. 114 vectors produced by pass 5 Test12= 5.79D-14 1.00D-09 XBig12= 2.49D-08 8.80D-06. 60 vectors produced by pass 6 Test12= 5.79D-14 1.00D-09 XBig12= 3.15D-11 3.26D-07. 4 vectors produced by pass 7 Test12= 5.79D-14 1.00D-09 XBig12= 4.38D-14 2.06D-08. 1 vectors produced by pass 8 Test12= 5.79D-14 1.00D-09 XBig12= 7.36D-17 1.15D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 794 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 372.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 471.711 -54.905 362.758 10.656 0.928 283.887 484.786 -67.962 403.201 8.067 -4.070 322.618 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT59734.500S 2024-09-20T21:02:34.000 -89.10094 -19.18912 -19.18578 -19.14680 -19.14679 -19.13428 -19.12600 -14.38161 -14.37420 -14.33992 -14.32952 -14.32749 -10.34653 -10.32991 -10.32681 -10.31861 -10.27740 -10.24432 -10.24369 -10.22961 -10.22566 -10.22300 -10.21510 -10.20857 -10.20763 -10.17064 -8.16167 -6.12488 -6.12402 -6.12256 -1.15483 -1.13172 -1.11956 -1.09447 -1.04559 -1.04474 -1.04074 -0.97975 -0.94860 -0.92412 -0.90586 -0.89953 -0.81397 -0.80189 -0.77034 -0.74621 -0.73729 -0.72597 -0.70054 -0.69551 -0.66573 -0.63867 -0.63705 -0.61471 -0.60422 -0.59307 -0.57767 -0.56508 -0.55510 -0.53597 -0.52334 -0.51893 -0.51389 -0.50916 -0.50084 -0.49164 -0.48293 -0.47736 -0.47552 -0.46857 -0.46293 -0.45638 -0.45205 -0.43232 -0.43017 -0.42146 -0.41880 -0.40791 -0.40257 -0.40030 -0.39835 -0.39022 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1.97948 1.98599 2.01495 2.02115 2.03392 2.03814 2.05555 2.05723 2.07260 2.07494 2.09539 2.10484 2.11822 2.12857 2.13272 2.14348 2.15073 2.17592 2.18856 2.20648 2.22650 2.23064 2.24282 2.25536 2.26018 2.27759 2.30635 2.32730 2.33802 2.35216 2.38269 2.38925 2.41531 2.42979 2.43344 2.45296 2.46144 2.46347 2.49649 2.50940 2.52037 2.52178 2.52844 2.53927 2.54334 2.54682 2.54896 2.56909 2.57102 2.58143 2.58505 2.59836 2.60542 2.61790 2.64219 2.64592 2.65402 2.66083 2.66527 2.68010 2.69739 2.70774 2.73216 2.73664 2.75559 2.75720 2.75991 2.76840 2.77130 2.79066 2.80017 2.80441 2.81439 2.81528 2.81715 2.82483 2.83255 2.83813 2.85242 2.85579 2.86221 2.87039 2.87633 2.88551 2.89109 2.90714 2.91412 2.91703 2.92233 2.93338 2.93990 2.94633 2.95082 2.95853 2.96370 3.00722 3.01148 3.02736 3.03728 3.04624 3.04829 3.07361 3.08630 3.10448 3.11344 3.12528 3.14288 3.17007 3.20749 3.20889 3.21766 3.23102 3.23636 3.26020 3.29883 3.33463 3.33920 3.34882 3.36174 3.38130 3.39600 3.42362 3.46591 3.49988 3.53075 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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 I S O O O O O O N N N N N 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 0.289615 0.454205 -0.164867 -0.264873 -0.046598 -0.229609 -0.334250 -0.173699 -0.463922 -0.469576 -0.116171 -0.317884 -0.230447 -0.329962 0.745309 -0.338136 -0.229825 0.400659 -0.570520 -0.648700 0.300051 0.186222 0.108615 0.269418 -0.205120 -0.562974 -0.215866 0.204581 0.487060 0.186578 0.188894 0.411398 0.189306 0.184177 0.190653 0.178004 0.194781 0.178311 0.185463 0.191559 0.188141 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 I S O O O O O O N N N N N C C C C C C C C C C C C C C 0.289615 0.454205 -0.164867 -0.264873 -0.046598 -0.229609 -0.334250 -0.173699 0.023138 -0.058178 -0.116171 -0.317884 -0.230447 -0.329962 0.745309 -0.133555 -0.043247 0.400659 -0.381626 -0.648700 0.300051 0.186222 0.108615 0.269418 0.359016 -0.011879 0.349297 -0.00000 -1.72458094e-01 1.37512722e+00 -2.68995630e+00 4.71710988e+02 -5.49047226e+01 3.62758448e+02 1.06555574e+01 9.27919487e-01 2.83887257e+02 -9.7330 -0.0003 0.0010 0.0012 5.0220 7.1788 15.5863 19.8954 32.4654 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.5748 19.6590 32.3815 45.3975 52.4659 55.6985 61.3497 73.1553 92.5167 102.1223 116.7836 131.4081 134.9626 160.6677 165.1204 179.7148 186.8900 193.4540 198.1722 209.6928 217.8074 229.9121 252.5582 254.7581 259.0286 279.8728 299.1548 320.9386 336.1574 361.4554 376.9828 421.3028 424.6125 448.6585 498.9378 512.1408 532.3456 556.3289 570.0677 582.9546 610.6351 633.3695 641.1004 663.7029 672.4578 689.8664 717.1336 745.9293 750.7912 754.7358 767.1269 786.3096 829.8175 843.4034 860.9491 872.2565 922.2286 944.9154 955.2611 998.9718 1003.7039 1012.1694 1029.1490 1044.1018 1059.4854 1088.3413 1092.8056 1102.8291 1141.8848 1143.4364 1169.8616 1173.7066 1182.1474 1215.2664 1218.7819 1240.7969 1259.6895 1275.9807 1293.6150 1302.4878 1312.0442 1351.3960 1385.2179 1402.7729 1411.5256 1423.3709 1455.2071 1469.0126 1469.4861 1474.3723 1476.5734 1480.3134 1485.2084 1490.9972 1499.3040 1505.2766 1532.9851 1573.4486 1581.4304 1609.3957 1610.1729 1717.5183 1732.6943 3036.1614 3056.3403 3057.0293 3101.2566 3139.6109 3144.0849 3145.6292 3166.9696 3170.1904 3197.4432 3211.2386 3225.9056 3259.7655 3581.9002 10.6290 5.6407 7.1127 5.8930 5.6693 1.0450 6.7475 7.2584 9.5009 6.3892 3.4812 3.8778 5.9042 4.9355 5.9949 1.3452 3.8972 6.3381 6.9756 7.9360 2.1954 8.9871 8.2625 3.1587 2.0190 8.7669 6.9543 5.3924 9.7281 4.6946 6.0690 5.5618 4.9148 9.6280 7.6365 6.2324 6.6856 9.4299 5.0450 6.2367 1.4031 2.1878 5.5849 1.3499 4.7785 5.4972 5.1051 11.3761 7.5045 8.6321 6.4121 4.4768 9.3328 4.8048 1.6255 5.4630 1.3920 7.3172 7.1793 1.3889 6.5447 8.1079 1.8539 8.6418 1.7592 5.1587 3.6395 8.8174 2.7814 2.6255 1.2822 1.2641 1.4237 1.6041 2.0700 2.8467 7.2175 11.0170 4.1918 1.4619 7.9243 2.7983 1.7450 2.5379 1.8473 2.2403 1.1450 1.2312 1.2512 1.3813 1.0545 1.0516 1.0827 1.1364 2.2706 1.8694 3.6377 6.6173 7.0128 5.2135 5.7349 7.3087 11.4169 1.0425 1.0293 1.0296 1.0933 1.1091 1.1045 1.1079 1.1081 1.1076 1.0899 1.0957 1.0925 1.0810 1.0780 0.0015 0.0013 0.0044 0.0072 0.0092 0.0019 0.0150 0.0229 0.0479 0.0393 0.0280 0.0395 0.0634 0.0751 0.0963 0.0256 0.0802 0.1398 0.1614 0.2056 0.0614 0.2799 0.3105 0.1208 0.0798 0.4046 0.3667 0.3272 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298.150 1.00000 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 53 16 8 8 8 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 126.90040 31.97207 15.99491 15.99491 15.99491 15.99491 15.99491 15.99491 14.00307 14.00307 14.00307 14.00307 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 506.96688 0.99971 0.02249 0.00822 -0.02242 0.99972 -0.00753 -0.00839 0.00734 0.99994 asymmetric 1 0.01174 0.00314 0.00282 0.24461 0.06539 0.05879 763322.8 22.41 28.28 46.59 65.32 75.49 80.14 88.27 105.25 133.11 146.93 168.03 189.07 194.18 231.17 237.57 258.57 268.89 278.34 285.13 301.70 313.38 330.79 363.37 366.54 372.68 402.67 430.42 461.76 483.66 520.05 542.39 606.16 610.92 645.52 717.86 736.86 765.93 800.43 820.20 838.74 878.57 911.28 922.40 954.92 967.52 992.56 1031.80 1073.23 1080.22 1085.90 1103.72 1131.32 1193.92 1213.47 1238.71 1254.98 1326.88 1359.52 1374.41 1437.30 1444.11 1456.29 1480.72 1502.23 1524.36 1565.88 1572.30 1586.73 1642.92 1645.15 1683.17 1688.70 1700.85 1748.50 1753.56 1785.23 1812.41 1835.85 1861.22 1873.99 1887.74 1944.36 1993.02 2018.28 2030.87 2047.91 2093.72 2113.58 2114.26 2121.29 2124.46 2129.84 2136.88 2145.21 2157.16 2165.76 2205.62 2263.84 2275.33 2315.56 2316.68 2471.13 2492.96 4368.36 4397.39 4398.38 4462.02 4517.20 4523.64 4525.86 4556.56 4561.20 4600.41 4620.26 4641.36 4690.08 5153.56 0.290734 0.317145 0.318089 0.230342 -1676.752067 -1676.725656 -1676.724712 -1676.812459 199.011 94.899 184.679 0.000 0.000 0.000 0.889 2.981 44.557 0.889 2.981 37.078 197.234 88.937 103.044 1 0.593 1.986 7.131 2 0.593 1.986 6.668 3 0.594 1.983 5.678 4 0.595 1.979 5.008 5 0.596 1.977 4.722 6 0.596 1.975 4.604 7 0.597 1.973 4.413 8 0.599 1.967 4.067 9 0.602 1.955 3.606 10 0.604 1.947 3.413 11 0.608 1.935 3.153 12 0.612 1.922 2.925 13 0.613 1.918 2.874 14 0.622 1.891 2.542 15 0.624 1.885 2.490 16 0.629 1.867 2.331 17 0.632 1.858 2.258 18 0.635 1.849 2.194 19 0.637 1.842 2.150 20 0.642 1.826 2.046 21 0.646 1.814 1.977 22 0.652 1.795 1.880 23 0.664 1.758 1.713 24 0.665 1.755 1.697 25 0.668 1.747 1.668 26 0.680 1.711 1.534 27 0.692 1.675 1.422 28 0.706 1.633 1.305 29 0.717 1.603 1.230 30 0.736 1.552 1.116 31 0.748 1.519 1.051 32 0.784 1.424 0.888 33 0.787 1.417 0.876 34 0.808 1.364 0.800 35 0.854 1.252 0.661 36 0.867 1.223 0.628 37 0.887 1.178 0.582 38 0.912 1.126 0.531 39 0.926 1.096 0.504 40 0.940 1.068 0.480 41 0.970 1.009 0.432 0.600517e+28 27.778526 63.962419 0.472932e+12 11.674798 26.882217 0.100000e+01 0.000000 0.000000 0.448666e+09 8.651923 19.921790 0.283011e+08 7.451804 17.158413 Optimization CONF9 octanol ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4383 3.4952 -6.8372 7.6913 -168.6728 -158.7438 -183.4545 7.7811 -8.4844 -5.4619 1.6176 11.5465 -13.1641 7.7811 -8.4844 -5.4619 452.5790 35.0999 -76.1912 34.9438 -88.3790 -24.1131 90.3958 -3.2598 -51.6037 -27.8414 -13117.5109 -3229.8869 -1752.3613 -34.5848 -104.8639 -531.1133 -101.3779 -159.6818 -19.3721 -2419.4528 -2273.6644 -839.6266 120.8105 -15.6627 -86.5991 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1677.0428008 2.126E-9 6.98E-6 0.2907343 0.3171445 -1676.7256563 -1676.7247121 -1676.8124589 0.713653,7.8959974,-8.6096504,4.6123966,-6.5306421,-6.5420135 C01 [X(C14H14I1N5O6S1)] -0.2164563 1.0242772 -2.8391168 -0.4287202 0.2347691 -0.0370809 0.2493134 -0.0626179 0.0368643 -0.0361775 0.0372898 0.0316139 3.3528179 0.4236058 -0.0968347 0.4285015 3.044282 0.0407232 -0.2080362 0.1795684 3.1510408 -1.0394037 -0.0360215 -0.2677405 0.0122514 -0.839526 0.3529516 -0.1159759 0.1626473 -1.5512232 -1.1469524 0.3266976 0.2588306 0.2800117 -1.4015405 -0.2859629 0.2005176 -0.1023723 -0.9365942 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-0.000001782 0.000000703 -0.000001145 0.000003531 0.000000344 0.000001918 0.000002637 0.000001226 493.14916999999997 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Gaussian 16 20-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 117 C1[X(C14H14IN5O6S)] RB3LYP Gen SP #P B3LYP/gen Pseudo=read EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 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 0 493.14916999999997 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;9;10;11;12;13;3;4;5;6;7;8;2;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nI0S0O0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.0701,-.6814,-.1767;-.1631,.6843,1.7653;.5295,.0777,2.8963;-.8536,1.9624,1.9385;-.4702,3.5043,-1.3894;-1.6419,1.6329,-.9507;-.0622,-2.2021,.8799;-5.5194,.9723,.2836;-1.3807,-.3603,1.2514;-2.2339,-2.286,.2257;-4.3276,-2.7288,-.616;-3.8467,-.5949,.296;-5.9998,-1.0438,-.5855;1.0084,.8184,.3991;.7434,1.6121,-.728;2.2297,.1757,.5705;1.7545,1.7553,-1.6784;3.2075,.3155,-.4124;2.9783,1.1066,-1.5335;-.5892,2.2332,-1.0104;-1.1415,-1.6405,.7979;-3.5158,-1.8455,-.035;-5.5667,-2.2763,-.8701;-5.0969,-.2491,-.0033;-1.6985,4.1852,-1.7572;-6.5291,-3.2344,-1.4925;-4.5938,1.894,.9183;2.4101,-.4156,1.4568;-2.2691,.0805,.9707;1.5756,2.3683,-2.5531;3.7402,1.224,-2.2932;-2.0352,-3.2371,-.0657;-2.3709,4.2257,-.8996;-1.3918,5.1862,-2.0512;-2.1782,3.6678,-2.5891;-6.03,-3.8387,-2.2524;-6.8999,-3.9174,-.72;-7.3788,-2.7077,-1.9257;-4.2729,1.5029,1.8849;-3.7344,2.0716,.2724;-5.1662,2.8091,1.0538; oldchk=opt-b3lyp-pople.chk #P B3LYP/gen Pseudo=read EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=7,11=2,14=-4,16=1,17=8,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction CONF9 octanol Redundant internal coordinates found in file. (old form). 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 41 127 32 16 16 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 126.9004000 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 0 0 0 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5830.0000000 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) (5D, 7F) 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 9 10 11 12 13 3 4 5 6 7 8 2 6-311+G(d,p) 1 LANL2DZ 1 53 7 F and up 0 1 2 2 2 1.0715702 44.1936028 12.9367609 3.1956412 0.8589806 -0.07476210 -30.08112240 -75.37227210 -22.05637580 -1.69795850 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 S - F 0 1 2 2 2 127.9202670 78.6211465 36.5146237 9.9065681 1.9420086 2.93800360 41.24712670 287.86800950 114.37585060 37.65477140 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 P - F 0 1 2 2 2 13.0035304 76.0331404 24.1961684 6.4053433 1.5851786 2.22226300 39.40908310 177.40750020 77.98894620 25.75476410 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 D - F 0 1 2 2 2 40.4278108 28.9084375 15.6268936 4.1442856 0.9377235 7.05243600 33.30416350 186.94538750 71.96883610 9.36306570 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2 16 No pseudopotential on this center. 3 8 No pseudopotential on this center. 4 8 No pseudopotential on this center. 5 8 No pseudopotential on this center. 6 8 No pseudopotential on this center. 7 8 No pseudopotential on this center. 8 8 No pseudopotential on this center. 9 7 No pseudopotential on this center. 10 7 No pseudopotential on this center. 11 7 No pseudopotential on this center. 12 7 No pseudopotential on this center. 13 7 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 6 No pseudopotential on this center. 18 6 No pseudopotential on this center. 19 6 No pseudopotential on this center. 20 6 No pseudopotential on this center. 21 6 No pseudopotential on this center. 22 6 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 6 No pseudopotential on this center. 25 6 No pseudopotential on this center. 26 6 No pseudopotential on this center. 27 6 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 1 No pseudopotential on this center. 36 1 No pseudopotential on this center. 37 1 No pseudopotential on this center. 38 1 No pseudopotential on this center. 39 1 No pseudopotential on this center. 40 1 No pseudopotential on this center. 41 1 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 41 41 41 1.00e+00 60 F Grimme-D3 -0.0518013633 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.746557 0.000000 5.534997 1.458342 0.000000 6.823035 1.462975 2.526307 0.000000 7.048773 4.242452 5.577368 3.687671 0.000000 7.141859 3.234688 4.683237 3.012844 2.251090 0.000000 5.456102 3.020769 3.100551 4.369146 6.154529 4.533600 0.000000 10.727696 5.564857 6.649457 5.048555 5.890982 4.122435 6.341394 0.000000 6.614717 1.684480 2.558548 2.478799 4.768342 2.981632 2.295334 4.454383 0.000000 7.488972 3.934585 4.511719 4.784090 6.264716 4.134292 2.269631 4.627619 2.342775 0.000000 9.628149 5.887443 6.618448 6.371845 7.370789 5.133134 4.550686 3.990966 4.216799 2.299592 0.000000 8.929698 4.166953 5.134662 4.265634 5.571741 3.373173 4.152850 2.292241 2.655012 2.337936 2.369888 0.000000 11.083304 6.525200 7.484074 6.472239 7.204683 5.127273 6.224406 2.247436 5.017696 4.047564 2.374027 2.369433 0.000000 4.367853 1.804691 2.648326 2.673083 3.549473 3.083793 3.240496 6.530645 2.797029 4.492264 6.487406 5.057691 7.317926 0.000000 4.927914 2.810503 3.941454 3.127798 2.343209 2.395765 4.216845 6.376098 3.509910 4.996875 6.676093 5.194981 7.248711 1.403746 0.000000 3.059548 2.722437 2.882571 3.817106 4.712752 4.407599 3.316935 7.795183 3.712851 5.109042 7.269222 6.131169 8.399223 1.390670 2.440992 0.000000 4.380135 4.084554 5.024195 4.463987 2.844618 3.475712 5.050382 7.574465 4.784227 5.988809 7.630759 6.387141 8.316188 2.398042 1.395091 2.789035 0.000000 2.125721 4.029828 4.263282 4.973078 4.964667 5.053915 4.324258 8.779188 4.927069 6.064974 8.129385 7.147870 9.308657 2.397380 2.802225 1.393513 2.405570 0.000000 3.068071 4.574830 5.165067 5.241269 4.202653 4.686532 5.100610 8.690865 5.376606 6.463108 8.302318 7.267937 9.280579 2.774635 2.428880 2.419484 1.392691 1.391045 0.000000 6.420106 3.207037 4.599951 2.973069 1.331720 1.213276 4.849979 5.250756 3.530999 4.965484 6.225094 4.507286 6.339791 2.557505 1.497128 3.831309 2.483519 4.295358 3.777634 0.000000 6.360282 2.701374 3.185550 3.790008 5.630523 3.744694 1.219431 5.124166 1.379046 1.391922 3.651669 2.943306 5.086468 3.290488 4.057069 3.835989 5.103946 4.919790 5.473052 4.310429 0.000000 8.665550 4.569520 5.353032 5.047870 6.303149 4.055730 3.590424 3.472197 2.901587 1.380297 1.332998 1.335285 2.667568 5.268127 5.529474 6.120595 6.591117 7.072092 7.289269 5.113843 2.524428 0.000000 10.778003 6.701371 7.542578 6.933037 7.723891 5.540022 5.776454 3.447720 5.068995 3.508346 1.343378 2.673057 1.336964 7.377017 7.413246 8.298844 8.396882 9.160411 9.214184 6.717865 4.771660 2.255967 0.000000 10.177685 5.323662 6.338062 5.163980 6.116853 4.046815 5.471984 1.323909 3.923943 3.521155 2.667570 1.331276 1.336245 6.211051 6.172395 7.361319 7.332579 8.333655 8.330042 5.243609 4.268864 2.247115 2.254193 0.000000 8.484984 5.198219 6.594671 4.394623 1.451755 2.677264 7.101299 5.393190 5.460188 6.789336 7.484468 5.628462 6.871423 4.828255 3.693615 6.076575 4.222993 6.391484 5.603618 2.366097 6.385650 6.529733 7.582888 5.855661 0.000000 11.949445 8.154392 8.947349 8.425463 9.062554 6.918675 6.965227 4.676609 6.503519 4.722315 2.422890 4.166639 2.429299 8.764561 8.772733 9.622900 9.672120 10.419641 10.451610 8.087521 6.067322 3.624030 1.493839 3.630516 8.857442 0.000000 10.060880 4.670218 5.784333 3.877346 4.992226 3.503537 6.108508 1.452261 3.939093 4.849850 4.877970 2.672056 3.587317 5.728068 5.592389 7.045044 6.860265 8.069809 7.998010 4.457726 4.942134 4.006781 4.640687 2.386500 4.559710 5.988127 0.000000 3.132788 2.815389 2.419117 4.066762 5.635760 5.139178 3.104309 8.135076 3.796726 5.155670 7.419174 6.366080 8.677051 2.146178 3.415039 1.080540 3.869352 2.159687 3.403149 4.700948 3.814244 6.275816 8.515047 7.649529 6.955354 9.826142 7.394449 0.000000 7.467318 2.330458 3.397074 2.545893 4.530793 2.548531 3.176301 3.439719 1.030749 2.481281 3.827131 1.843931 4.195631 3.407862 3.782362 4.517558 5.100252 5.653449 5.904195 3.373529 2.064734 2.504969 4.451619 3.008961 4.961384 5.933219 2.948773 4.730492 0.000000 5.211463 4.950475 6.003006 5.122469 2.613396 3.668915 5.946095 7.767513 5.537006 6.625477 8.036217 6.804345 8.538179 3.382196 2.143688 3.871985 1.082960 3.385162 2.144590 2.661682 5.889114 7.072418 8.684306 7.607585 3.828029 9.909637 7.094833 4.952292 5.694981 0.000000 3.143061 5.656713 6.209093 6.289301 4.872770 5.562058 6.021986 9.614702 6.426256 7.372548 9.139275 8.220254 10.145218 3.856889 3.403132 3.403163 2.145464 2.155547 1.082288 4.626855 6.449056 8.195714 10.044629 9.247069 6.215684 11.223863 8.956407 4.303440 6.933403 2.462190 0.000000 7.551728 4.715292 5.132127 5.696226 7.046095 4.965363 2.420329 5.475499 3.230971 1.014351 2.411742 3.223898 4.560533 5.091853 5.627913 5.499160 6.472039 6.342474 6.793913 5.736474 2.023265 2.032155 3.747257 4.278588 7.620025 4.714976 5.817417 5.480831 3.483571 7.116592 7.630061 0.000000 8.942662 4.951526 6.326655 3.934390 2.091215 2.693847 7.057846 4.679430 5.161253 6.609690 7.230073 5.181281 6.405872 4.971550 4.069346 6.303147 4.871246 6.829772 6.224617 2.675258 6.229353 6.238406 7.244972 5.315887 1.090607 8.561237 3.699036 7.067692 4.548739 4.664662 6.949697 7.516774 0.000000 8.927411 6.028471 7.366481 5.157528 2.028873 3.728252 8.058905 6.343904 6.455282 7.856730 8.563077 6.705027 7.886416 5.553618 4.368575 6.715205 4.670068 6.896569 6.000823 3.232320 7.401580 7.617187 8.632141 6.889499 1.087484 9.879810 5.468980 7.624974 5.997484 4.122850 6.488071 8.678072 1.790950 0.000000 8.790505 5.649964 7.092874 5.016122 2.093660 2.666935 7.139056 5.165337 5.622293 6.585873 7.030540 5.410882 6.388863 5.215633 4.028066 6.450379 4.466936 6.706812 5.853579 2.659908 6.381479 6.221599 7.054639 5.526940 1.090796 8.232352 4.613354 7.354953 5.054551 3.972554 6.409925 7.352904 1.789650 1.792665 0.000000 11.725554 8.427241 9.212691 8.832313 9.250670 7.133549 6.935714 5.462382 6.781735 4.791868 2.609169 4.667227 3.254318 8.846388 8.826821 9.607599 9.603199 10.294367 10.301569 8.246907 6.167130 3.900139 2.136902 4.337485 9.131765 1.091575 6.706649 9.834173 6.316027 9.821546 11.004013 4.593713 8.958413 10.149019 8.443691 0.000000 12.411574 8.528536 9.177943 8.842877 9.842266 7.648872 7.228842 5.179064 6.855778 5.032633 2.835546 4.625301 3.014261 9.285594 9.433693 10.088006 10.392194 10.962277 11.112220 8.816925 6.375548 4.026730 2.119734 4.149777 9.684117 1.095817 6.463316 10.182219 6.347115 10.710030 11.921393 4.955449 9.319559 10.723227 9.128092 1.763789 0.000000 12.733393 8.786027 9.672176 8.906114 9.306174 7.259683 7.852353 4.677723 7.182054 5.592527 3.320467 4.677139 2.542923 9.390629 9.277089 10.337679 10.168463 11.113021 11.044122 8.446768 6.889165 4.386494 2.141049 3.866149 8.933418 1.089520 6.084426 10.607433 6.501681 10.312183 11.799340 5.682799 8.614169 9.908299 8.254232 1.790255 1.773795 0.000000 9.813923 4.192215 5.110481 3.450405 5.402491 3.870378 5.698011 2.097522 3.498299 4.611627 4.915805 2.665982 3.946013 5.528891 5.657063 6.765564 7.006517 7.914807 8.026418 4.741911 4.568205 3.933366 4.852504 2.704485 5.204553 6.240199 1.090943 6.966105 2.621902 7.392549 9.041246 5.592889 4.334108 6.112318 5.393591 6.981236 6.562567 6.472803 0.000000 9.235760 4.111822 5.388950 3.329606 3.933021 2.463088 5.667316 2.096397 3.523145 4.609016 4.917846 2.669026 3.946408 4.907206 4.611090 6.265249 5.833856 7.193214 7.018057 3.400521 4.558377 3.935252 4.854604 2.705291 3.568082 6.251349 1.089660 6.733758 2.568886 6.022214 7.947930 5.584297 2.805798 4.537330 3.627278 6.824679 6.846478 6.399663 1.792686 0.000000 10.884837 5.481971 6.580002 4.483096 5.338992 4.221614 7.154932 2.022742 4.941101 5.936715 5.844585 3.728620 4.269280 6.520556 6.287364 7.865610 7.514806 8.859278 8.713587 5.053848 6.005202 5.057115 5.451834 3.236476 4.671250 6.698094 1.087903 8.243891 3.980618 7.658705 9.645660 6.900218 3.692701 5.434876 4.789113 7.474565 7.169209 6.648871 1.787431 1.790131 0.000000 C14H14IN5O6S C1 1 C1 1 C1 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 0 493.14916999999997 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;9;10;11;12;13;3;4;5;6;7;8;2;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nI0S0O0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.2538,-1.0079,-.3406;.1232,.4128,1.8231;.7854,-.3671,2.8624;-.4888,1.6982,2.16;-.0346,3.611,-.9599;-1.3131,1.7716,-.737;.0466,-2.3443,.5913;-5.2153,1.1923,.4594;-1.1575,-.4881,1.2021;-2.1302,-2.2206,-.0392;-4.2517,-2.434,-.9005;-3.6389,-.4596,.2583;-5.8203,-.6708,-.6424;1.2923,.6446,.468;1.0681,1.5844,-.5504;2.4741,-.0845,.5434;2.0802,1.7837,-1.4897;3.4525,.1174,-.4282;3.264,1.0517,-1.4413;-.2269,2.3121,-.7371;-.9978,-1.7149,.5927;-3.3851,-1.6774,-.227;-5.4632,-1.8822,-1.081;-4.8682,-.0074,.0201;-1.2224,4.4023,-1.2256;-6.4847,-2.6991,-1.8026;-4.2326,1.9736,1.1893;2.6244,-.7893,1.3485;-2.0198,.0348,.9891;1.9327,2.5086,-2.2806;4.0268,1.2167,-2.1912;-1.9903,-3.1388,-.4469;-1.886,4.3767,-.3604;-.8584,5.4122,-1.3994;-1.7372,4.0196,-2.1078;-6.0272,-3.2338,-2.637;-6.8908,-3.4487,-1.1142;-7.3042,-2.0746,-2.1569;-3.9297,1.4492,2.0966;-3.3681,2.1786,.5584;-4.7487,2.8971,1.4429; 0.2446104 0.0653924 0.0587930 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 692 692 692 692 692 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1677.04280082868 -1677.04280082852 0.000000000165 -1677.04280083 2 1.663385445684e+03 -9.480205010850e+03 3.364852862767e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414590145 LenY= 1414102243 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT769.700S 2024-09-20T21:04:14.000 -89.10094 -19.18912 -19.18578 -19.14680 -19.14679 -19.13428 -19.12600 -14.38161 -14.37420 -14.33992 -14.32952 -14.32749 -10.34653 -10.32991 -10.32681 -10.31861 -10.27740 -10.24432 -10.24369 -10.22961 -10.22566 -10.22300 -10.21510 -10.20857 -10.20763 -10.17064 -8.16167 -6.12488 -6.12402 -6.12256 -1.15483 -1.13172 -1.11956 -1.09447 -1.04559 -1.04474 -1.04074 -0.97975 -0.94860 -0.92412 -0.90586 -0.89953 -0.81397 -0.80189 -0.77034 -0.74621 -0.73729 -0.72597 -0.70054 -0.69551 -0.66573 -0.63867 -0.63705 -0.61471 -0.60422 -0.59307 -0.57767 -0.56508 -0.55510 -0.53597 -0.52334 -0.51893 -0.51389 -0.50916 -0.50084 -0.49164 -0.48293 -0.47736 -0.47552 -0.46857 -0.46293 -0.45638 -0.45205 -0.43232 -0.43017 -0.42146 -0.41880 -0.40791 -0.40257 -0.40030 -0.39835 -0.39022 -0.37943 -0.37614 -0.37092 -0.36560 -0.35895 -0.34578 -0.34393 -0.34063 -0.33228 -0.32602 -0.31616 -0.31087 -0.30678 -0.30200 -0.29865 -0.29399 -0.29214 -0.28219 -0.27117 -0.25398 -0.07830 -0.05817 -0.05007 -0.04367 -0.04052 -0.00479 0.00187 0.00881 0.01070 0.01627 0.01928 0.02717 0.02973 0.03222 0.03487 0.03969 0.04227 0.04523 0.05067 0.05492 0.05760 0.05809 0.06119 0.06167 0.06712 0.06973 0.07561 0.07800 0.08482 0.08542 0.08664 0.09067 0.09463 0.09842 0.10021 0.10477 0.10733 0.10938 0.11139 0.11754 0.12118 0.12385 0.12725 0.13137 0.13222 0.13591 0.13936 0.14291 0.14552 0.14652 0.14737 0.15235 0.15372 0.16182 0.16440 0.16542 0.16772 0.17140 0.17371 0.17512 0.18027 0.18257 0.18529 0.18822 0.18972 0.19454 0.19613 0.19792 0.20351 0.20527 0.20678 0.21238 0.21405 0.21535 0.21798 0.22146 0.22482 0.22731 0.23210 0.23429 0.23536 0.23569 0.24070 0.24196 0.24647 0.24792 0.25152 0.25342 0.25559 0.25926 0.25985 0.26324 0.26719 0.26970 0.27161 0.27574 0.27707 0.27824 0.28363 0.29189 0.29334 0.29468 0.29771 0.30028 0.30209 0.30482 0.30741 0.30931 0.31348 0.31749 0.32201 0.32372 0.32810 0.33085 0.33264 0.33906 0.34279 0.34585 0.34937 0.35385 0.35520 0.35606 0.35996 0.36275 0.37099 0.37523 0.37844 0.38310 0.38474 0.39137 0.39624 0.40139 0.40501 0.40828 0.41428 0.41669 0.41814 0.42711 0.43050 0.43819 0.44445 0.44883 0.45063 0.45906 0.45978 0.46241 0.46851 0.47257 0.47449 0.48171 0.48519 0.49215 0.49440 0.50698 0.51032 0.51988 0.52434 0.52980 0.53511 0.53716 0.54242 0.54712 0.55558 0.55943 0.56756 0.57319 0.58095 0.58487 0.58895 0.59431 0.60713 0.61220 0.61906 0.62404 0.62653 0.62989 0.64212 0.64709 0.65135 0.65218 0.66188 0.66687 0.67432 0.68125 0.68309 0.68614 0.69205 0.70474 0.71250 0.71532 0.72237 0.72968 0.73276 0.73570 0.74014 0.74761 0.75030 0.75543 0.76087 0.76954 0.77756 0.77906 0.79166 0.79806 0.80335 0.81215 0.82431 0.83074 0.83353 0.84300 0.84956 0.85827 0.86082 0.87140 0.87681 0.88036 0.89456 0.89708 0.89973 0.90957 0.91461 0.92418 0.93526 0.93907 0.94966 0.95095 0.95399 0.95550 0.96521 0.97322 0.97576 0.98887 0.99220 1.00580 1.01037 1.01346 1.02076 1.02828 1.03176 1.03816 1.04326 1.05361 1.05541 1.06656 1.07383 1.07487 1.07800 1.08734 1.09514 1.10323 1.11251 1.12799 1.12982 1.14560 1.14888 1.16076 1.17135 1.17929 1.18056 1.18552 1.19090 1.20083 1.20633 1.22151 1.22896 1.24116 1.24677 1.24905 1.25747 1.26407 1.27336 1.27613 1.28208 1.29097 1.30903 1.31464 1.32432 1.32724 1.33612 1.34792 1.35659 1.36407 1.37482 1.38581 1.38807 1.40113 1.40808 1.41956 1.43438 1.44774 1.45751 1.46793 1.47192 1.47329 1.48821 1.49556 1.50958 1.51276 1.53169 1.53494 1.54414 1.55673 1.55732 1.56473 1.56894 1.57551 1.58142 1.60255 1.60555 1.61181 1.62099 1.63090 1.64175 1.65447 1.66204 1.66984 1.67146 1.68204 1.68739 1.69288 1.69748 1.70582 1.71304 1.72255 1.72446 1.74173 1.75264 1.75728 1.76656 1.77883 1.77932 1.78309 1.79596 1.79907 1.81371 1.82780 1.83417 1.84951 1.85536 1.86258 1.87505 1.88731 1.89940 1.90353 1.91615 1.91950 1.93056 1.93493 1.95186 1.95784 1.97546 1.97948 1.98599 2.01495 2.02115 2.03392 2.03814 2.05555 2.05723 2.07260 2.07494 2.09539 2.10484 2.11822 2.12857 2.13272 2.14348 2.15073 2.17592 2.18856 2.20648 2.22650 2.23064 2.24282 2.25536 2.26018 2.27759 2.30635 2.32730 2.33802 2.35216 2.38269 2.38925 2.41531 2.42979 2.43344 2.45296 2.46144 2.46347 2.49649 2.50940 2.52037 2.52178 2.52844 2.53927 2.54334 2.54682 2.54896 2.56909 2.57102 2.58143 2.58505 2.59836 2.60542 2.61790 2.64219 2.64592 2.65402 2.66083 2.66527 2.68010 2.69739 2.70774 2.73216 2.73664 2.75559 2.75720 2.75991 2.76840 2.77130 2.79066 2.80017 2.80441 2.81439 2.81528 2.81715 2.82483 2.83255 2.83813 2.85242 2.85579 2.86221 2.87039 2.87633 2.88551 2.89109 2.90714 2.91412 2.91703 2.92233 2.93338 2.93990 2.94633 2.95082 2.95853 2.96370 3.00722 3.01148 3.02736 3.03728 3.04624 3.04829 3.07361 3.08630 3.10448 3.11344 3.12528 3.14288 3.17007 3.20749 3.20889 3.21766 3.23102 3.23636 3.26020 3.29883 3.33463 3.33920 3.34882 3.36174 3.38130 3.39600 3.42362 3.46591 3.49988 3.53075 3.54368 3.56777 3.57023 3.59815 3.60213 3.63274 3.65923 3.67139 3.68813 3.73451 3.75034 3.78453 3.79334 3.79772 3.81862 3.83471 3.85317 3.86849 3.88859 3.91242 3.92928 3.95410 3.96603 4.00198 4.01734 4.04723 4.06967 4.07585 4.11083 4.13587 4.15476 4.27967 4.36971 4.40967 4.45745 4.52394 4.68136 4.75849 4.81007 4.93906 4.98475 5.00797 5.02535 5.05399 5.08078 5.08848 5.09665 5.13420 5.15577 5.16747 5.21577 5.25654 5.29764 5.31907 5.32918 5.35790 5.38974 5.61860 5.79754 5.83378 5.91258 8.20578 12.16578 17.38324 17.42537 17.58923 23.50871 23.79513 23.83913 23.84267 23.85995 23.88089 23.89214 23.91546 23.93131 23.93348 23.97729 24.02971 24.05779 24.14209 35.51766 35.57504 35.63375 35.70432 35.71356 49.87548 49.89520 49.92748 49.95281 50.00493 50.02445 189.32153 1-A. 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 I S O O O O O O N N N N N 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 0.289615 0.454205 -0.164867 -0.264873 -0.046598 -0.229609 -0.334250 -0.173699 -0.463922 -0.469576 -0.116171 -0.317884 -0.230447 -0.329962 0.745309 -0.338136 -0.229825 0.400659 -0.570520 -0.648700 0.300051 0.186222 0.108615 0.269418 -0.205120 -0.562974 -0.215866 0.204581 0.487060 0.186578 0.188894 0.411398 0.189306 0.184177 0.190653 0.178004 0.194781 0.178311 0.185463 0.191559 0.188141 -0.00000 -0.4383 3.4952 -6.8372 7.6913 -168.6728 -158.7438 -183.4545 7.7811 -8.4844 -5.4619 1.6176 11.5465 -13.1641 7.7811 -8.4844 -5.4619 452.5790 35.0999 -76.1912 34.9438 -88.3790 -24.1131 90.3958 -3.2598 -51.6037 -27.8414 -13117.5109 -3229.8869 -1752.3613 -34.5848 -104.8639 -531.1133 -101.3779 -159.6818 -19.3721 -2419.4527 -2273.6644 -839.6266 120.8105 -15.6627 -86.5991 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES05 ALCAMI 2024-09-20T00:00:00.000 0 Wavefunction CONF9 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1677.0428008 RMSD=7.135e-10 Dipole=-0.2164563,1.0242772,-2.8391168 Quadrupole=0.7136531,7.8959974,-8.6096505,4.6123965,-6.5306421,-6.5420133 PG=C01 [X(C14H14I1N5O6S1)] 0 5.0700815671 -0.681402823 -0.1767007921 0 -0.1631417501 0.6842699508 1.7652656071 0 0.5295033733 0.0777441421 2.8962518337 0 -0.8536347373 1.9623620693 1.9384574109 0 -0.4702059318 3.5042698257 -1.3893675915 0 -1.6419299493 1.6328938253 -0.950706985 0 -0.062196106 -2.2020674002 0.8798776911 0 -5.5193816843 0.9723375592 0.2835962424 0 -1.3806512172 -0.3602686304 1.2513746408 0 -2.2338842102 -2.2860374855 0.2257017984 0 -4.3276069093 -2.7287756395 -0.6159815622 0 -3.8466770972 -0.5949124123 0.2959960007 0 -5.9997511343 -1.0438404073 -0.585449649 0 1.008427135 0.8184387195 0.3991265197 0 0.7433700674 1.6120612824 -0.7279984387 0 2.229675383 0.1756787038 0.5705179789 0 1.7545432011 1.7553281275 -1.6784094585 0 3.2074898948 0.3155277825 -0.4124369273 0 2.9783416909 1.1065552486 -1.5334952752 0 -0.5892435614 2.2331641028 -1.0104238791 0 -1.1414923079 -1.6404588705 0.7978519024 0 -3.5157538637 -1.8454886912 -0.0349633001 0 -5.5666894163 -2.2762764037 -0.8701122956 0 -5.0969407115 -0.2491273592 -0.0032849097 0 -1.6984804271 4.185160445 -1.7572310398 0 -6.5290589173 -3.2343900364 -1.4925425113 0 -4.5937549858 1.8939512852 0.9183441187 0 2.4101112235 -0.4155560698 1.4567744892 0 -2.2691183025 0.0805044201 0.9706811525 0 1.5756069448 2.3683427027 -2.5530511299 0 3.7401640014 1.2239810812 -2.2932222012 0 -2.0351739317 -3.2371047132 -0.0656626665 0 -2.370940793 4.2257189137 -0.8995739561 0 -1.3917900201 5.1862425597 -2.0511637839 0 -2.1782452543 3.6677589819 -2.5890701568 0 -6.0300044331 -3.8386709241 -2.2523612556 0 -6.8998903804 -3.9174111356 -0.720026978 0 -7.3787907532 -2.7077091292 -1.9256905463 0 -4.2728993446 1.5029487046 1.8849488506 0 -3.734366146 2.0716449721 0.2724078403 0 -5.1662353941 2.8090805808 1.0537573028 Gaussian 16 20-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 117 C1[X(C14H14IN5O6S)] RB3LYP TD-FC Gen SP #P B3LYP/gen Pseudo=read EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 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 0 493.14916999999997 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;9;10;11;12;13;3;4;5;6;7;8;2;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nI0S0O0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.0701,-.6814,-.1767;-.1631,.6843,1.7653;.5295,.0777,2.8963;-.8536,1.9624,1.9385;-.4702,3.5043,-1.3894;-1.6419,1.6329,-.9507;-.0622,-2.2021,.8799;-5.5194,.9723,.2836;-1.3807,-.3603,1.2514;-2.2339,-2.286,.2257;-4.3276,-2.7288,-.616;-3.8467,-.5949,.296;-5.9998,-1.0438,-.5855;1.0084,.8184,.3991;.7434,1.6121,-.728;2.2297,.1757,.5705;1.7545,1.7553,-1.6784;3.2075,.3155,-.4124;2.9783,1.1066,-1.5335;-.5892,2.2332,-1.0104;-1.1415,-1.6405,.7979;-3.5158,-1.8455,-.035;-5.5667,-2.2763,-.8701;-5.0969,-.2491,-.0033;-1.6985,4.1852,-1.7572;-6.5291,-3.2344,-1.4925;-4.5938,1.894,.9183;2.4101,-.4156,1.4568;-2.2691,.0805,.9707;1.5756,2.3683,-2.5531;3.7402,1.224,-2.2932;-2.0352,-3.2371,-.0657;-2.3709,4.2257,-.8996;-1.3918,5.1862,-2.0512;-2.1782,3.6678,-2.5891;-6.03,-3.8387,-2.2524;-6.8999,-3.9174,-.72;-7.3788,-2.7077,-1.9257;-4.2729,1.5029,1.8849;-3.7344,2.0716,.2724;-5.1662,2.8091,1.0538; oldchk=opt-b3lyp-pople.chk #P B3LYP/gen Pseudo=read EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=7,11=9,14=-4,16=1,17=8,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 8/6=1,10=1,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum CONF9 octanol Redundant internal coordinates found in file. (old form). 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 41 127 32 16 16 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 126.9004000 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 0 0 0 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5830.0000000 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) (5D, 7F) 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 9 10 11 12 13 3 4 5 6 7 8 2 6-311+G(d,p) 1 LANL2DZ 1 53 7 F and up 0 1 2 2 2 1.0715702 44.1936028 12.9367609 3.1956412 0.8589806 -0.07476210 -30.08112240 -75.37227210 -22.05637580 -1.69795850 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 S - F 0 1 2 2 2 127.9202670 78.6211465 36.5146237 9.9065681 1.9420086 2.93800360 41.24712670 287.86800950 114.37585060 37.65477140 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 P - F 0 1 2 2 2 13.0035304 76.0331404 24.1961684 6.4053433 1.5851786 2.22226300 39.40908310 177.40750020 77.98894620 25.75476410 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 D - F 0 1 2 2 2 40.4278108 28.9084375 15.6268936 4.1442856 0.9377235 7.05243600 33.30416350 186.94538750 71.96883610 9.36306570 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2 16 No pseudopotential on this center. 3 8 No pseudopotential on this center. 4 8 No pseudopotential on this center. 5 8 No pseudopotential on this center. 6 8 No pseudopotential on this center. 7 8 No pseudopotential on this center. 8 8 No pseudopotential on this center. 9 7 No pseudopotential on this center. 10 7 No pseudopotential on this center. 11 7 No pseudopotential on this center. 12 7 No pseudopotential on this center. 13 7 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 6 No pseudopotential on this center. 18 6 No pseudopotential on this center. 19 6 No pseudopotential on this center. 20 6 No pseudopotential on this center. 21 6 No pseudopotential on this center. 22 6 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 6 No pseudopotential on this center. 25 6 No pseudopotential on this center. 26 6 No pseudopotential on this center. 27 6 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 1 No pseudopotential on this center. 36 1 No pseudopotential on this center. 37 1 No pseudopotential on this center. 38 1 No pseudopotential on this center. 39 1 No pseudopotential on this center. 40 1 No pseudopotential on this center. 41 1 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 41 41 41 1.00e+00 60 F Grimme-D3 -0.0518013633 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.746557 0.000000 5.534997 1.458342 0.000000 6.823035 1.462975 2.526307 0.000000 7.048773 4.242452 5.577368 3.687671 0.000000 7.141859 3.234688 4.683237 3.012844 2.251090 0.000000 5.456102 3.020769 3.100551 4.369146 6.154529 4.533600 0.000000 10.727696 5.564857 6.649457 5.048555 5.890982 4.122435 6.341394 0.000000 6.614717 1.684480 2.558548 2.478799 4.768342 2.981632 2.295334 4.454383 0.000000 7.488972 3.934585 4.511719 4.784090 6.264716 4.134292 2.269631 4.627619 2.342775 0.000000 9.628149 5.887443 6.618448 6.371845 7.370789 5.133134 4.550686 3.990966 4.216799 2.299592 0.000000 8.929698 4.166953 5.134662 4.265634 5.571741 3.373173 4.152850 2.292241 2.655012 2.337936 2.369888 0.000000 11.083304 6.525200 7.484074 6.472239 7.204683 5.127273 6.224406 2.247436 5.017696 4.047564 2.374027 2.369433 0.000000 4.367853 1.804691 2.648326 2.673083 3.549473 3.083793 3.240496 6.530645 2.797029 4.492264 6.487406 5.057691 7.317926 0.000000 4.927914 2.810503 3.941454 3.127798 2.343209 2.395765 4.216845 6.376098 3.509910 4.996875 6.676093 5.194981 7.248711 1.403746 0.000000 3.059548 2.722437 2.882571 3.817106 4.712752 4.407599 3.316935 7.795183 3.712851 5.109042 7.269222 6.131169 8.399223 1.390670 2.440992 0.000000 4.380135 4.084554 5.024195 4.463987 2.844618 3.475712 5.050382 7.574465 4.784227 5.988809 7.630759 6.387141 8.316188 2.398042 1.395091 2.789035 0.000000 2.125721 4.029828 4.263282 4.973078 4.964667 5.053915 4.324258 8.779188 4.927069 6.064974 8.129385 7.147870 9.308657 2.397380 2.802225 1.393513 2.405570 0.000000 3.068071 4.574830 5.165067 5.241269 4.202653 4.686532 5.100610 8.690865 5.376606 6.463108 8.302318 7.267937 9.280579 2.774635 2.428880 2.419484 1.392691 1.391045 0.000000 6.420106 3.207037 4.599951 2.973069 1.331720 1.213276 4.849979 5.250756 3.530999 4.965484 6.225094 4.507286 6.339791 2.557505 1.497128 3.831309 2.483519 4.295358 3.777634 0.000000 6.360282 2.701374 3.185550 3.790008 5.630523 3.744694 1.219431 5.124166 1.379046 1.391922 3.651669 2.943306 5.086468 3.290488 4.057069 3.835989 5.103946 4.919790 5.473052 4.310429 0.000000 8.665550 4.569520 5.353032 5.047870 6.303149 4.055730 3.590424 3.472197 2.901587 1.380297 1.332998 1.335285 2.667568 5.268127 5.529474 6.120595 6.591117 7.072092 7.289269 5.113843 2.524428 0.000000 10.778003 6.701371 7.542578 6.933037 7.723891 5.540022 5.776454 3.447720 5.068995 3.508346 1.343378 2.673057 1.336964 7.377017 7.413246 8.298844 8.396882 9.160411 9.214184 6.717865 4.771660 2.255967 0.000000 10.177685 5.323662 6.338062 5.163980 6.116853 4.046815 5.471984 1.323909 3.923943 3.521155 2.667570 1.331276 1.336245 6.211051 6.172395 7.361319 7.332579 8.333655 8.330042 5.243609 4.268864 2.247115 2.254193 0.000000 8.484984 5.198219 6.594671 4.394623 1.451755 2.677264 7.101299 5.393190 5.460188 6.789336 7.484468 5.628462 6.871423 4.828255 3.693615 6.076575 4.222993 6.391484 5.603618 2.366097 6.385650 6.529733 7.582888 5.855661 0.000000 11.949445 8.154392 8.947349 8.425463 9.062554 6.918675 6.965227 4.676609 6.503519 4.722315 2.422890 4.166639 2.429299 8.764561 8.772733 9.622900 9.672120 10.419641 10.451610 8.087521 6.067322 3.624030 1.493839 3.630516 8.857442 0.000000 10.060880 4.670218 5.784333 3.877346 4.992226 3.503537 6.108508 1.452261 3.939093 4.849850 4.877970 2.672056 3.587317 5.728068 5.592389 7.045044 6.860265 8.069809 7.998010 4.457726 4.942134 4.006781 4.640687 2.386500 4.559710 5.988127 0.000000 3.132788 2.815389 2.419117 4.066762 5.635760 5.139178 3.104309 8.135076 3.796726 5.155670 7.419174 6.366080 8.677051 2.146178 3.415039 1.080540 3.869352 2.159687 3.403149 4.700948 3.814244 6.275816 8.515047 7.649529 6.955354 9.826142 7.394449 0.000000 7.467318 2.330458 3.397074 2.545893 4.530793 2.548531 3.176301 3.439719 1.030749 2.481281 3.827131 1.843931 4.195631 3.407862 3.782362 4.517558 5.100252 5.653449 5.904195 3.373529 2.064734 2.504969 4.451619 3.008961 4.961384 5.933219 2.948773 4.730492 0.000000 5.211463 4.950475 6.003006 5.122469 2.613396 3.668915 5.946095 7.767513 5.537006 6.625477 8.036217 6.804345 8.538179 3.382196 2.143688 3.871985 1.082960 3.385162 2.144590 2.661682 5.889114 7.072418 8.684306 7.607585 3.828029 9.909637 7.094833 4.952292 5.694981 0.000000 3.143061 5.656713 6.209093 6.289301 4.872770 5.562058 6.021986 9.614702 6.426256 7.372548 9.139275 8.220254 10.145218 3.856889 3.403132 3.403163 2.145464 2.155547 1.082288 4.626855 6.449056 8.195714 10.044629 9.247069 6.215684 11.223863 8.956407 4.303440 6.933403 2.462190 0.000000 7.551728 4.715292 5.132127 5.696226 7.046095 4.965363 2.420329 5.475499 3.230971 1.014351 2.411742 3.223898 4.560533 5.091853 5.627913 5.499160 6.472039 6.342474 6.793913 5.736474 2.023265 2.032155 3.747257 4.278588 7.620025 4.714976 5.817417 5.480831 3.483571 7.116592 7.630061 0.000000 8.942662 4.951526 6.326655 3.934390 2.091215 2.693847 7.057846 4.679430 5.161253 6.609690 7.230073 5.181281 6.405872 4.971550 4.069346 6.303147 4.871246 6.829772 6.224617 2.675258 6.229353 6.238406 7.244972 5.315887 1.090607 8.561237 3.699036 7.067692 4.548739 4.664662 6.949697 7.516774 0.000000 8.927411 6.028471 7.366481 5.157528 2.028873 3.728252 8.058905 6.343904 6.455282 7.856730 8.563077 6.705027 7.886416 5.553618 4.368575 6.715205 4.670068 6.896569 6.000823 3.232320 7.401580 7.617187 8.632141 6.889499 1.087484 9.879810 5.468980 7.624974 5.997484 4.122850 6.488071 8.678072 1.790950 0.000000 8.790505 5.649964 7.092874 5.016122 2.093660 2.666935 7.139056 5.165337 5.622293 6.585873 7.030540 5.410882 6.388863 5.215633 4.028066 6.450379 4.466936 6.706812 5.853579 2.659908 6.381479 6.221599 7.054639 5.526940 1.090796 8.232352 4.613354 7.354953 5.054551 3.972554 6.409925 7.352904 1.789650 1.792665 0.000000 11.725554 8.427241 9.212691 8.832313 9.250670 7.133549 6.935714 5.462382 6.781735 4.791868 2.609169 4.667227 3.254318 8.846388 8.826821 9.607599 9.603199 10.294367 10.301569 8.246907 6.167130 3.900139 2.136902 4.337485 9.131765 1.091575 6.706649 9.834173 6.316027 9.821546 11.004013 4.593713 8.958413 10.149019 8.443691 0.000000 12.411574 8.528536 9.177943 8.842877 9.842266 7.648872 7.228842 5.179064 6.855778 5.032633 2.835546 4.625301 3.014261 9.285594 9.433693 10.088006 10.392194 10.962277 11.112220 8.816925 6.375548 4.026730 2.119734 4.149777 9.684117 1.095817 6.463316 10.182219 6.347115 10.710030 11.921393 4.955449 9.319559 10.723227 9.128092 1.763789 0.000000 12.733393 8.786027 9.672176 8.906114 9.306174 7.259683 7.852353 4.677723 7.182054 5.592527 3.320467 4.677139 2.542923 9.390629 9.277089 10.337679 10.168463 11.113021 11.044122 8.446768 6.889165 4.386494 2.141049 3.866149 8.933418 1.089520 6.084426 10.607433 6.501681 10.312183 11.799340 5.682799 8.614169 9.908299 8.254232 1.790255 1.773795 0.000000 9.813923 4.192215 5.110481 3.450405 5.402491 3.870378 5.698011 2.097522 3.498299 4.611627 4.915805 2.665982 3.946013 5.528891 5.657063 6.765564 7.006517 7.914807 8.026418 4.741911 4.568205 3.933366 4.852504 2.704485 5.204553 6.240199 1.090943 6.966105 2.621902 7.392549 9.041246 5.592889 4.334108 6.112318 5.393591 6.981236 6.562567 6.472803 0.000000 9.235760 4.111822 5.388950 3.329606 3.933021 2.463088 5.667316 2.096397 3.523145 4.609016 4.917846 2.669026 3.946408 4.907206 4.611090 6.265249 5.833856 7.193214 7.018057 3.400521 4.558377 3.935252 4.854604 2.705291 3.568082 6.251349 1.089660 6.733758 2.568886 6.022214 7.947930 5.584297 2.805798 4.537330 3.627278 6.824679 6.846478 6.399663 1.792686 0.000000 10.884837 5.481971 6.580002 4.483096 5.338992 4.221614 7.154932 2.022742 4.941101 5.936715 5.844585 3.728620 4.269280 6.520556 6.287364 7.865610 7.514806 8.859278 8.713587 5.053848 6.005202 5.057115 5.451834 3.236476 4.671250 6.698094 1.087903 8.243891 3.980618 7.658705 9.645660 6.900218 3.692701 5.434876 4.789113 7.474565 7.169209 6.648871 1.787431 1.790131 0.000000 C14H14IN5O6S C1 1 C1 1 C1 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 0 493.14916999999997 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;9;10;11;12;13;3;4;5;6;7;8;2;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nI0S0O0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.2538,-1.0079,-.3406;.1232,.4128,1.8231;.7854,-.3671,2.8624;-.4888,1.6982,2.16;-.0346,3.611,-.9599;-1.3131,1.7716,-.737;.0466,-2.3443,.5913;-5.2153,1.1923,.4594;-1.1575,-.4881,1.2021;-2.1302,-2.2206,-.0392;-4.2517,-2.434,-.9005;-3.6389,-.4596,.2583;-5.8203,-.6708,-.6424;1.2923,.6446,.468;1.0681,1.5844,-.5504;2.4741,-.0845,.5434;2.0802,1.7837,-1.4897;3.4525,.1174,-.4282;3.264,1.0517,-1.4413;-.2269,2.3121,-.7371;-.9978,-1.7149,.5927;-3.3851,-1.6774,-.227;-5.4632,-1.8822,-1.081;-4.8682,-.0074,.0201;-1.2224,4.4023,-1.2256;-6.4847,-2.6991,-1.8026;-4.2326,1.9736,1.1893;2.6244,-.7893,1.3485;-2.0198,.0348,.9891;1.9327,2.5086,-2.2806;4.0268,1.2167,-2.1912;-1.9903,-3.1388,-.4469;-1.886,4.3767,-.3604;-.8584,5.4122,-1.3994;-1.7372,4.0196,-2.1078;-6.0272,-3.2338,-2.637;-6.8908,-3.4487,-1.1142;-7.3042,-2.0746,-2.1569;-3.9297,1.4492,2.0966;-3.3681,2.1786,.5584;-4.7487,2.8971,1.4429; 0.2446104 0.0653924 0.0587930 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 692 692 692 692 692 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1677.04280082869 -1677.04280082877 -0.000000000080 -1677.04280083 2 1.663385445684e+03 -9.480205010850e+03 3.364852862767e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414590145 LenY= 1414102243 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.2157 294.10 0.1666 0.000 102 103 0.68938 -1676.88787488 2 Singlet-A 4.5325 273.54 0.0006 0.000 101 103 0.70211 3 Singlet-A 4.7072 263.39 0.0107 0.000 102 104 0.28564 102 105 0.10881 102 106 0.15419 102 107 0.60950 4 Singlet-A 4.7614 260.40 0.0465 0.000 98 103 -0.17700 99 103 0.21570 100 103 0.18900 102 103 -0.11016 102 104 0.12198 102 105 0.55232 102 107 -0.18972 5 Singlet-A 4.9472 250.61 0.0757 0.000 96 103 -0.19329 100 103 -0.27752 102 104 0.54125 102 107 -0.21597 6 Singlet-A 4.9770 249.11 0.0757 0.000 95 103 -0.15918 96 103 0.34840 100 103 0.37752 102 104 0.32084 102 105 -0.22253 102 107 -0.12820 7 Singlet-A 5.0752 244.29 0.0020 0.000 97 104 -0.14664 98 103 0.17996 98 104 0.41979 98 106 -0.12663 99 103 0.22233 99 104 0.39477 99 106 -0.11397 8 Singlet-A 5.0868 243.74 0.1010 0.000 95 103 0.13719 96 103 -0.39740 98 103 0.12584 99 103 -0.12863 100 103 0.45366 100 104 0.14794 9 Singlet-A 5.1547 240.53 0.0050 0.000 101 104 0.26806 101 105 0.18277 101 106 0.14814 101 107 0.60391 10 Singlet-A 5.2122 237.87 0.0023 0.000 101 104 0.16671 101 105 0.63393 101 107 -0.24822 PT24954S 2024-09-20T21:56:25.000 -89.10094 -19.18912 -19.18578 -19.14680 -19.14679 -19.13428 -19.12600 -14.38161 -14.37420 -14.33992 -14.32952 -14.32749 -10.34653 -10.32991 -10.32681 -10.31861 -10.27740 -10.24432 -10.24369 -10.22961 -10.22566 -10.22300 -10.21510 -10.20857 -10.20763 -10.17064 -8.16167 -6.12488 -6.12402 -6.12256 -1.15483 -1.13172 -1.11956 -1.09447 -1.04559 -1.04474 -1.04074 -0.97975 -0.94860 -0.92412 -0.90586 -0.89953 -0.81397 -0.80189 -0.77034 -0.74621 -0.73729 -0.72597 -0.70054 -0.69551 -0.66573 -0.63867 -0.63705 -0.61471 -0.60422 -0.59307 -0.57767 -0.56508 -0.55510 -0.53597 -0.52334 -0.51893 -0.51389 -0.50916 -0.50084 -0.49164 -0.48293 -0.47736 -0.47552 -0.46857 -0.46293 -0.45638 -0.45205 -0.43232 -0.43017 -0.42146 -0.41880 -0.40791 -0.40257 -0.40030 -0.39835 -0.39022 -0.37943 -0.37614 -0.37092 -0.36560 -0.35895 -0.34578 -0.34393 -0.34063 -0.33228 -0.32602 -0.31616 -0.31087 -0.30678 -0.30200 -0.29865 -0.29399 -0.29214 -0.28219 -0.27117 -0.25398 -0.07830 -0.05817 -0.05007 -0.04367 -0.04052 -0.00479 0.00187 0.00881 0.01070 0.01627 0.01928 0.02717 0.02973 0.03222 0.03487 0.03969 0.04227 0.04523 0.05067 0.05492 0.05760 0.05809 0.06119 0.06167 0.06712 0.06973 0.07561 0.07800 0.08482 0.08542 0.08664 0.09067 0.09463 0.09842 0.10021 0.10477 0.10733 0.10938 0.11139 0.11754 0.12118 0.12385 0.12725 0.13137 0.13222 0.13591 0.13936 0.14291 0.14552 0.14652 0.14737 0.15235 0.15372 0.16182 0.16440 0.16542 0.16772 0.17140 0.17371 0.17512 0.18027 0.18257 0.18529 0.18822 0.18972 0.19454 0.19613 0.19792 0.20351 0.20527 0.20678 0.21238 0.21405 0.21535 0.21798 0.22146 0.22482 0.22731 0.23210 0.23429 0.23536 0.23569 0.24070 0.24196 0.24647 0.24792 0.25152 0.25342 0.25559 0.25926 0.25985 0.26324 0.26719 0.26970 0.27161 0.27574 0.27707 0.27824 0.28363 0.29189 0.29334 0.29468 0.29771 0.30028 0.30209 0.30482 0.30741 0.30931 0.31348 0.31749 0.32201 0.32372 0.32810 0.33085 0.33264 0.33906 0.34279 0.34585 0.34937 0.35385 0.35520 0.35606 0.35996 0.36275 0.37099 0.37523 0.37844 0.38310 0.38474 0.39137 0.39624 0.40139 0.40501 0.40828 0.41428 0.41669 0.41814 0.42711 0.43050 0.43819 0.44445 0.44883 0.45063 0.45906 0.45978 0.46241 0.46851 0.47257 0.47449 0.48171 0.48519 0.49215 0.49440 0.50698 0.51032 0.51988 0.52434 0.52980 0.53511 0.53716 0.54242 0.54712 0.55558 0.55943 0.56756 0.57319 0.58095 0.58487 0.58895 0.59431 0.60713 0.61220 0.61906 0.62404 0.62653 0.62989 0.64212 0.64709 0.65135 0.65218 0.66188 0.66687 0.67432 0.68125 0.68309 0.68614 0.69205 0.70474 0.71250 0.71532 0.72237 0.72968 0.73276 0.73570 0.74014 0.74761 0.75030 0.75543 0.76087 0.76954 0.77756 0.77906 0.79166 0.79806 0.80335 0.81215 0.82431 0.83074 0.83353 0.84300 0.84956 0.85827 0.86082 0.87140 0.87681 0.88036 0.89456 0.89708 0.89973 0.90957 0.91461 0.92418 0.93526 0.93907 0.94966 0.95095 0.95399 0.95550 0.96521 0.97322 0.97576 0.98887 0.99220 1.00580 1.01037 1.01346 1.02076 1.02828 1.03176 1.03816 1.04326 1.05361 1.05541 1.06656 1.07383 1.07487 1.07800 1.08734 1.09514 1.10323 1.11251 1.12799 1.12982 1.14560 1.14888 1.16076 1.17135 1.17929 1.18056 1.18552 1.19090 1.20083 1.20633 1.22151 1.22896 1.24116 1.24677 1.24905 1.25747 1.26407 1.27336 1.27613 1.28208 1.29097 1.30903 1.31464 1.32432 1.32724 1.33612 1.34792 1.35659 1.36407 1.37482 1.38581 1.38807 1.40113 1.40808 1.41956 1.43438 1.44774 1.45751 1.46793 1.47192 1.47329 1.48821 1.49556 1.50958 1.51276 1.53169 1.53494 1.54414 1.55673 1.55732 1.56473 1.56894 1.57551 1.58142 1.60255 1.60555 1.61181 1.62099 1.63090 1.64175 1.65447 1.66204 1.66984 1.67146 1.68204 1.68739 1.69288 1.69748 1.70582 1.71304 1.72255 1.72446 1.74173 1.75264 1.75728 1.76656 1.77883 1.77932 1.78309 1.79596 1.79907 1.81371 1.82780 1.83417 1.84951 1.85536 1.86258 1.87505 1.88731 1.89940 1.90353 1.91615 1.91950 1.93056 1.93493 1.95186 1.95784 1.97546 1.97948 1.98599 2.01495 2.02115 2.03392 2.03814 2.05555 2.05723 2.07260 2.07494 2.09539 2.10484 2.11822 2.12857 2.13272 2.14348 2.15073 2.17592 2.18856 2.20648 2.22650 2.23064 2.24282 2.25536 2.26018 2.27759 2.30635 2.32730 2.33802 2.35216 2.38269 2.38925 2.41531 2.42979 2.43344 2.45296 2.46144 2.46347 2.49649 2.50940 2.52037 2.52178 2.52844 2.53927 2.54334 2.54682 2.54896 2.56909 2.57102 2.58143 2.58505 2.59836 2.60542 2.61790 2.64219 2.64592 2.65402 2.66083 2.66527 2.68010 2.69739 2.70774 2.73216 2.73664 2.75559 2.75720 2.75991 2.76840 2.77130 2.79066 2.80017 2.80441 2.81439 2.81528 2.81715 2.82483 2.83255 2.83813 2.85242 2.85579 2.86221 2.87039 2.87633 2.88551 2.89109 2.90714 2.91412 2.91703 2.92233 2.93338 2.93990 2.94633 2.95082 2.95853 2.96370 3.00722 3.01148 3.02736 3.03728 3.04624 3.04829 3.07361 3.08630 3.10448 3.11344 3.12528 3.14288 3.17007 3.20749 3.20889 3.21766 3.23102 3.23636 3.26020 3.29883 3.33463 3.33920 3.34882 3.36174 3.38130 3.39600 3.42362 3.46591 3.49988 3.53075 3.54368 3.56777 3.57023 3.59815 3.60213 3.63274 3.65923 3.67139 3.68813 3.73451 3.75034 3.78453 3.79334 3.79772 3.81862 3.83471 3.85317 3.86849 3.88859 3.91242 3.92928 3.95410 3.96603 4.00198 4.01734 4.04723 4.06967 4.07585 4.11083 4.13587 4.15476 4.27967 4.36971 4.40967 4.45745 4.52394 4.68136 4.75849 4.81007 4.93906 4.98475 5.00797 5.02535 5.05399 5.08078 5.08848 5.09665 5.13420 5.15577 5.16747 5.21577 5.25654 5.29764 5.31907 5.32918 5.35790 5.38974 5.61860 5.79754 5.83378 5.91258 8.20578 12.16578 17.38324 17.42537 17.58923 23.50871 23.79513 23.83913 23.84267 23.85995 23.88089 23.89214 23.91546 23.93131 23.93348 23.97729 24.02971 24.05779 24.14209 35.51766 35.57504 35.63375 35.70432 35.71356 49.87548 49.89520 49.92748 49.95281 50.00493 50.02445 189.32153 1-A. 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 I S O O O O O O N N N N N 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 0.289615 0.454205 -0.164867 -0.264873 -0.046598 -0.229609 -0.334250 -0.173699 -0.463922 -0.469576 -0.116171 -0.317884 -0.230447 -0.329962 0.745309 -0.338136 -0.229825 0.400659 -0.570520 -0.648700 0.300051 0.186222 0.108615 0.269418 -0.205120 -0.562974 -0.215866 0.204581 0.487060 0.186578 0.188894 0.411398 0.189306 0.184177 0.190653 0.178004 0.194781 0.178311 0.185463 0.191559 0.188141 -0.00000 -0.4383 3.4952 -6.8372 7.6913 -168.6728 -158.7438 -183.4545 7.7811 -8.4844 -5.4619 1.6176 11.5465 -13.1641 7.7811 -8.4844 -5.4619 452.5790 35.0999 -76.1912 34.9438 -88.3790 -24.1131 90.3958 -3.2598 -51.6037 -27.8414 -13117.5109 -3229.8869 -1752.3613 -34.5848 -104.8639 -531.1133 -101.3779 -159.6818 -19.3721 -2419.4527 -2273.6644 -839.6266 120.8105 -15.6627 -86.5991 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES05 ALCAMI 2024-09-20T00:00:00.000 0 Electronic spectrum CONF9 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1677.0428008 RMSD=7.123e-10 PG=C01 [X(C14H14I1N5O6S1)] 0 5.0700815671 -0.681402823 -0.1767007921 0 -0.1631417501 0.6842699508 1.7652656071 0 0.5295033733 0.0777441421 2.8962518337 0 -0.8536347373 1.9623620693 1.9384574109 0 -0.4702059318 3.5042698257 -1.3893675915 0 -1.6419299493 1.6328938253 -0.950706985 0 -0.062196106 -2.2020674002 0.8798776911 0 -5.5193816843 0.9723375592 0.2835962424 0 -1.3806512172 -0.3602686304 1.2513746408 0 -2.2338842102 -2.2860374855 0.2257017984 0 -4.3276069093 -2.7287756395 -0.6159815622 0 -3.8466770972 -0.5949124123 0.2959960007 0 -5.9997511343 -1.0438404073 -0.585449649 0 1.008427135 0.8184387195 0.3991265197 0 0.7433700674 1.6120612824 -0.7279984387 0 2.229675383 0.1756787038 0.5705179789 0 1.7545432011 1.7553281275 -1.6784094585 0 3.2074898948 0.3155277825 -0.4124369273 0 2.9783416909 1.1065552486 -1.5334952752 0 -0.5892435614 2.2331641028 -1.0104238791 0 -1.1414923079 -1.6404588705 0.7978519024 0 -3.5157538637 -1.8454886912 -0.0349633001 0 -5.5666894163 -2.2762764037 -0.8701122956 0 -5.0969407115 -0.2491273592 -0.0032849097 0 -1.6984804271 4.185160445 -1.7572310398 0 -6.5290589173 -3.2343900364 -1.4925425113 0 -4.5937549858 1.8939512852 0.9183441187 0 2.4101112235 -0.4155560698 1.4567744892 0 -2.2691183025 0.0805044201 0.9706811525 0 1.5756069448 2.3683427027 -2.5530511299 0 3.7401640014 1.2239810812 -2.2932222012 0 -2.0351739317 -3.2371047132 -0.0656626665 0 -2.370940793 4.2257189137 -0.8995739561 0 -1.3917900201 5.1862425597 -2.0511637839 0 -2.1782452543 3.6677589819 -2.5890701568 0 -6.0300044331 -3.8386709241 -2.2523612556 0 -6.8998903804 -3.9174111356 -0.720026978 0 -7.3787907532 -2.7077091292 -1.9256905463 0 -4.2728993446 1.5029487046 1.8849488506 0 -3.734366146 2.0716449721 0.2724078403 0 -5.1662353941 2.8090805808 1.0537573028 Gaussian 16 20-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 117 C1[X(C14H14IN5O6S)] RB3LYP Gen SP #P B3LYP/gen Pseudo=read EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 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 0 493.14916999999997 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;9;10;11;12;13;3;4;5;6;7;8;2;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nI0S0O0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.0701,-.6814,-.1767;-.1631,.6843,1.7653;.5295,.0777,2.8963;-.8536,1.9624,1.9385;-.4702,3.5043,-1.3894;-1.6419,1.6329,-.9507;-.0622,-2.2021,.8799;-5.5194,.9723,.2836;-1.3807,-.3603,1.2514;-2.2339,-2.286,.2257;-4.3276,-2.7288,-.616;-3.8467,-.5949,.296;-5.9998,-1.0438,-.5855;1.0084,.8184,.3991;.7434,1.6121,-.728;2.2297,.1757,.5705;1.7545,1.7553,-1.6784;3.2075,.3155,-.4124;2.9783,1.1066,-1.5335;-.5892,2.2332,-1.0104;-1.1415,-1.6405,.7979;-3.5158,-1.8455,-.035;-5.5667,-2.2763,-.8701;-5.0969,-.2491,-.0033;-1.6985,4.1852,-1.7572;-6.5291,-3.2344,-1.4925;-4.5938,1.894,.9183;2.4101,-.4156,1.4568;-2.2691,.0805,.9707;1.5756,2.3683,-2.5531;3.7402,1.224,-2.2932;-2.0352,-3.2371,-.0657;-2.3709,4.2257,-.8996;-1.3918,5.1862,-2.0512;-2.1782,3.6678,-2.5891;-6.03,-3.8387,-2.2524;-6.8999,-3.9174,-.72;-7.3788,-2.7077,-1.9257;-4.2729,1.5029,1.8849;-3.7344,2.0716,.2724;-5.1662,2.8091,1.0538; oldchk=opt-b3lyp-pople.chk #P B3LYP/gen Pseudo=read EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=7,11=2,14=-4,16=1,17=8,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point CONF9 octanol Redundant internal coordinates found in file. (old form). 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 41 127 32 16 16 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 126.9004000 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 0 0 0 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5830.0000000 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) (5D, 7F) 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 9 10 11 12 13 3 4 5 6 7 8 2 6-311+G(3df,2p) 1 LANL2DZ 1 53 7 F and up 0 1 2 2 2 1.0715702 44.1936028 12.9367609 3.1956412 0.8589806 -0.07476210 -30.08112240 -75.37227210 -22.05637580 -1.69795850 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 S - F 0 1 2 2 2 127.9202670 78.6211465 36.5146237 9.9065681 1.9420086 2.93800360 41.24712670 287.86800950 114.37585060 37.65477140 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 P - F 0 1 2 2 2 13.0035304 76.0331404 24.1961684 6.4053433 1.5851786 2.22226300 39.40908310 177.40750020 77.98894620 25.75476410 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 D - F 0 1 2 2 2 40.4278108 28.9084375 15.6268936 4.1442856 0.9377235 7.05243600 33.30416350 186.94538750 71.96883610 9.36306570 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2 16 No pseudopotential on this center. 3 8 No pseudopotential on this center. 4 8 No pseudopotential on this center. 5 8 No pseudopotential on this center. 6 8 No pseudopotential on this center. 7 8 No pseudopotential on this center. 8 8 No pseudopotential on this center. 9 7 No pseudopotential on this center. 10 7 No pseudopotential on this center. 11 7 No pseudopotential on this center. 12 7 No pseudopotential on this center. 13 7 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 6 No pseudopotential on this center. 18 6 No pseudopotential on this center. 19 6 No pseudopotential on this center. 20 6 No pseudopotential on this center. 21 6 No pseudopotential on this center. 22 6 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 6 No pseudopotential on this center. 25 6 No pseudopotential on this center. 26 6 No pseudopotential on this center. 27 6 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 1 No pseudopotential on this center. 36 1 No pseudopotential on this center. 37 1 No pseudopotential on this center. 38 1 No pseudopotential on this center. 39 1 No pseudopotential on this center. 40 1 No pseudopotential on this center. 41 1 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 41 41 41 1.00e+00 60 F Grimme-D3 -0.0518013633 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.746557 0.000000 5.534997 1.458342 0.000000 6.823035 1.462975 2.526307 0.000000 7.048773 4.242452 5.577368 3.687671 0.000000 7.141859 3.234688 4.683237 3.012844 2.251090 0.000000 5.456102 3.020769 3.100551 4.369146 6.154529 4.533600 0.000000 10.727696 5.564857 6.649457 5.048555 5.890982 4.122435 6.341394 0.000000 6.614717 1.684480 2.558548 2.478799 4.768342 2.981632 2.295334 4.454383 0.000000 7.488972 3.934585 4.511719 4.784090 6.264716 4.134292 2.269631 4.627619 2.342775 0.000000 9.628149 5.887443 6.618448 6.371845 7.370789 5.133134 4.550686 3.990966 4.216799 2.299592 0.000000 8.929698 4.166953 5.134662 4.265634 5.571741 3.373173 4.152850 2.292241 2.655012 2.337936 2.369888 0.000000 11.083304 6.525200 7.484074 6.472239 7.204683 5.127273 6.224406 2.247436 5.017696 4.047564 2.374027 2.369433 0.000000 4.367853 1.804691 2.648326 2.673083 3.549473 3.083793 3.240496 6.530645 2.797029 4.492264 6.487406 5.057691 7.317926 0.000000 4.927914 2.810503 3.941454 3.127798 2.343209 2.395765 4.216845 6.376098 3.509910 4.996875 6.676093 5.194981 7.248711 1.403746 0.000000 3.059548 2.722437 2.882571 3.817106 4.712752 4.407599 3.316935 7.795183 3.712851 5.109042 7.269222 6.131169 8.399223 1.390670 2.440992 0.000000 4.380135 4.084554 5.024195 4.463987 2.844618 3.475712 5.050382 7.574465 4.784227 5.988809 7.630759 6.387141 8.316188 2.398042 1.395091 2.789035 0.000000 2.125721 4.029828 4.263282 4.973078 4.964667 5.053915 4.324258 8.779188 4.927069 6.064974 8.129385 7.147870 9.308657 2.397380 2.802225 1.393513 2.405570 0.000000 3.068071 4.574830 5.165067 5.241269 4.202653 4.686532 5.100610 8.690865 5.376606 6.463108 8.302318 7.267937 9.280579 2.774635 2.428880 2.419484 1.392691 1.391045 0.000000 6.420106 3.207037 4.599951 2.973069 1.331720 1.213276 4.849979 5.250756 3.530999 4.965484 6.225094 4.507286 6.339791 2.557505 1.497128 3.831309 2.483519 4.295358 3.777634 0.000000 6.360282 2.701374 3.185550 3.790008 5.630523 3.744694 1.219431 5.124166 1.379046 1.391922 3.651669 2.943306 5.086468 3.290488 4.057069 3.835989 5.103946 4.919790 5.473052 4.310429 0.000000 8.665550 4.569520 5.353032 5.047870 6.303149 4.055730 3.590424 3.472197 2.901587 1.380297 1.332998 1.335285 2.667568 5.268127 5.529474 6.120595 6.591117 7.072092 7.289269 5.113843 2.524428 0.000000 10.778003 6.701371 7.542578 6.933037 7.723891 5.540022 5.776454 3.447720 5.068995 3.508346 1.343378 2.673057 1.336964 7.377017 7.413246 8.298844 8.396882 9.160411 9.214184 6.717865 4.771660 2.255967 0.000000 10.177685 5.323662 6.338062 5.163980 6.116853 4.046815 5.471984 1.323909 3.923943 3.521155 2.667570 1.331276 1.336245 6.211051 6.172395 7.361319 7.332579 8.333655 8.330042 5.243609 4.268864 2.247115 2.254193 0.000000 8.484984 5.198219 6.594671 4.394623 1.451755 2.677264 7.101299 5.393190 5.460188 6.789336 7.484468 5.628462 6.871423 4.828255 3.693615 6.076575 4.222993 6.391484 5.603618 2.366097 6.385650 6.529733 7.582888 5.855661 0.000000 11.949445 8.154392 8.947349 8.425463 9.062554 6.918675 6.965227 4.676609 6.503519 4.722315 2.422890 4.166639 2.429299 8.764561 8.772733 9.622900 9.672120 10.419641 10.451610 8.087521 6.067322 3.624030 1.493839 3.630516 8.857442 0.000000 10.060880 4.670218 5.784333 3.877346 4.992226 3.503537 6.108508 1.452261 3.939093 4.849850 4.877970 2.672056 3.587317 5.728068 5.592389 7.045044 6.860265 8.069809 7.998010 4.457726 4.942134 4.006781 4.640687 2.386500 4.559710 5.988127 0.000000 3.132788 2.815389 2.419117 4.066762 5.635760 5.139178 3.104309 8.135076 3.796726 5.155670 7.419174 6.366080 8.677051 2.146178 3.415039 1.080540 3.869352 2.159687 3.403149 4.700948 3.814244 6.275816 8.515047 7.649529 6.955354 9.826142 7.394449 0.000000 7.467318 2.330458 3.397074 2.545893 4.530793 2.548531 3.176301 3.439719 1.030749 2.481281 3.827131 1.843931 4.195631 3.407862 3.782362 4.517558 5.100252 5.653449 5.904195 3.373529 2.064734 2.504969 4.451619 3.008961 4.961384 5.933219 2.948773 4.730492 0.000000 5.211463 4.950475 6.003006 5.122469 2.613396 3.668915 5.946095 7.767513 5.537006 6.625477 8.036217 6.804345 8.538179 3.382196 2.143688 3.871985 1.082960 3.385162 2.144590 2.661682 5.889114 7.072418 8.684306 7.607585 3.828029 9.909637 7.094833 4.952292 5.694981 0.000000 3.143061 5.656713 6.209093 6.289301 4.872770 5.562058 6.021986 9.614702 6.426256 7.372548 9.139275 8.220254 10.145218 3.856889 3.403132 3.403163 2.145464 2.155547 1.082288 4.626855 6.449056 8.195714 10.044629 9.247069 6.215684 11.223863 8.956407 4.303440 6.933403 2.462190 0.000000 7.551728 4.715292 5.132127 5.696226 7.046095 4.965363 2.420329 5.475499 3.230971 1.014351 2.411742 3.223898 4.560533 5.091853 5.627913 5.499160 6.472039 6.342474 6.793913 5.736474 2.023265 2.032155 3.747257 4.278588 7.620025 4.714976 5.817417 5.480831 3.483571 7.116592 7.630061 0.000000 8.942662 4.951526 6.326655 3.934390 2.091215 2.693847 7.057846 4.679430 5.161253 6.609690 7.230073 5.181281 6.405872 4.971550 4.069346 6.303147 4.871246 6.829772 6.224617 2.675258 6.229353 6.238406 7.244972 5.315887 1.090607 8.561237 3.699036 7.067692 4.548739 4.664662 6.949697 7.516774 0.000000 8.927411 6.028471 7.366481 5.157528 2.028873 3.728252 8.058905 6.343904 6.455282 7.856730 8.563077 6.705027 7.886416 5.553618 4.368575 6.715205 4.670068 6.896569 6.000823 3.232320 7.401580 7.617187 8.632141 6.889499 1.087484 9.879810 5.468980 7.624974 5.997484 4.122850 6.488071 8.678072 1.790950 0.000000 8.790505 5.649964 7.092874 5.016122 2.093660 2.666935 7.139056 5.165337 5.622293 6.585873 7.030540 5.410882 6.388863 5.215633 4.028066 6.450379 4.466936 6.706812 5.853579 2.659908 6.381479 6.221599 7.054639 5.526940 1.090796 8.232352 4.613354 7.354953 5.054551 3.972554 6.409925 7.352904 1.789650 1.792665 0.000000 11.725554 8.427241 9.212691 8.832313 9.250670 7.133549 6.935714 5.462382 6.781735 4.791868 2.609169 4.667227 3.254318 8.846388 8.826821 9.607599 9.603199 10.294367 10.301569 8.246907 6.167130 3.900139 2.136902 4.337485 9.131765 1.091575 6.706649 9.834173 6.316027 9.821546 11.004013 4.593713 8.958413 10.149019 8.443691 0.000000 12.411574 8.528536 9.177943 8.842877 9.842266 7.648872 7.228842 5.179064 6.855778 5.032633 2.835546 4.625301 3.014261 9.285594 9.433693 10.088006 10.392194 10.962277 11.112220 8.816925 6.375548 4.026730 2.119734 4.149777 9.684117 1.095817 6.463316 10.182219 6.347115 10.710030 11.921393 4.955449 9.319559 10.723227 9.128092 1.763789 0.000000 12.733393 8.786027 9.672176 8.906114 9.306174 7.259683 7.852353 4.677723 7.182054 5.592527 3.320467 4.677139 2.542923 9.390629 9.277089 10.337679 10.168463 11.113021 11.044122 8.446768 6.889165 4.386494 2.141049 3.866149 8.933418 1.089520 6.084426 10.607433 6.501681 10.312183 11.799340 5.682799 8.614169 9.908299 8.254232 1.790255 1.773795 0.000000 9.813923 4.192215 5.110481 3.450405 5.402491 3.870378 5.698011 2.097522 3.498299 4.611627 4.915805 2.665982 3.946013 5.528891 5.657063 6.765564 7.006517 7.914807 8.026418 4.741911 4.568205 3.933366 4.852504 2.704485 5.204553 6.240199 1.090943 6.966105 2.621902 7.392549 9.041246 5.592889 4.334108 6.112318 5.393591 6.981236 6.562567 6.472803 0.000000 9.235760 4.111822 5.388950 3.329606 3.933021 2.463088 5.667316 2.096397 3.523145 4.609016 4.917846 2.669026 3.946408 4.907206 4.611090 6.265249 5.833856 7.193214 7.018057 3.400521 4.558377 3.935252 4.854604 2.705291 3.568082 6.251349 1.089660 6.733758 2.568886 6.022214 7.947930 5.584297 2.805798 4.537330 3.627278 6.824679 6.846478 6.399663 1.792686 0.000000 10.884837 5.481971 6.580002 4.483096 5.338992 4.221614 7.154932 2.022742 4.941101 5.936715 5.844585 3.728620 4.269280 6.520556 6.287364 7.865610 7.514806 8.859278 8.713587 5.053848 6.005202 5.057115 5.451834 3.236476 4.671250 6.698094 1.087903 8.243891 3.980618 7.658705 9.645660 6.900218 3.692701 5.434876 4.789113 7.474565 7.169209 6.648871 1.787431 1.790131 0.000000 C14H14IN5O6S C1 1 C1 1 C1 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 0 493.14916999999997 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0.2446104 0.0653924 0.0587930 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1283 1283 1283 1283 1283 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1677.04713713233 -1677.18441870588 -0.137281573552 -1677.18077848484 0.003640221041 -1677.18729877934 -0.006520294498 -1677.18744475223 -0.000145972887 -1677.18746187889 -0.000017126662 -1677.18746436207 -0.000002483182 -1677.18746462906 -0.000000266985 -1677.18746465872 -0.000000029662 -1677.18746466069 -0.000000001972 -1677.18746466126 -0.000000000573 -1677.18746466102 0.000000000246 -1677.18746466105 -0.000000000027 -1677.18746466 13 1.662803956226e+03 -9.480803457624e+03 3.365888135167e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1412112693 LenY= 1410390037 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT25849.800S 2024-09-20T22:50:27.000 -89.07953 -19.18797 -19.18489 -19.14416 -19.14396 -19.13156 -19.12364 -14.37907 -14.37065 -14.33662 -14.32681 -14.32485 -10.34187 -10.32549 -10.32280 -10.31474 -10.27463 -10.24171 -10.23999 -10.22667 -10.22337 -10.22078 -10.21198 -10.20621 -10.20529 -10.16903 -8.13413 -6.09826 -6.09623 -6.09602 -1.13960 -1.12695 -1.11548 -1.08898 -1.04050 -1.03991 -1.02961 -0.97552 -0.94274 -0.91973 -0.90202 -0.89536 -0.81013 -0.79750 -0.76771 -0.74307 -0.73425 -0.72033 -0.69607 -0.69248 -0.66056 -0.63573 -0.63341 -0.61114 -0.60038 -0.58918 -0.57439 -0.56116 -0.55113 -0.53144 -0.51846 -0.51544 -0.51125 -0.50515 -0.49867 -0.48815 -0.48090 -0.47349 -0.47315 -0.46573 -0.46055 -0.45491 -0.45054 -0.43031 -0.42803 -0.42000 -0.41733 -0.40596 -0.40092 -0.39852 -0.39654 -0.38868 -0.37785 -0.37493 -0.37012 -0.36338 -0.35768 -0.34443 -0.34265 -0.33937 -0.33094 -0.32481 -0.31428 -0.30931 -0.30537 -0.30033 -0.29657 -0.29253 -0.29064 -0.28102 -0.26979 -0.25267 -0.07765 -0.05670 -0.04944 -0.04179 -0.03974 -0.00422 0.00229 0.00939 0.01048 0.01571 0.01989 0.02686 0.02900 0.03242 0.03491 0.03861 0.04194 0.04664 0.05031 0.05504 0.05653 0.05746 0.05987 0.06061 0.06653 0.06932 0.07442 0.07681 0.08330 0.08396 0.08550 0.09021 0.09284 0.09769 0.09979 0.10263 0.10604 0.10781 0.11010 0.11727 0.11934 0.12187 0.12535 0.12886 0.13012 0.13419 0.13772 0.13990 0.14253 0.14384 0.14571 0.14948 0.15085 0.15873 0.16046 0.16246 0.16337 0.16515 0.16968 0.17405 0.17567 0.17964 0.18115 0.18488 0.18562 0.19012 0.19178 0.19471 0.19851 0.19946 0.20202 0.20782 0.20921 0.21064 0.21155 0.21504 0.21989 0.22050 0.22659 0.22730 0.22909 0.23190 0.23478 0.23576 0.23900 0.24170 0.24414 0.24631 0.24962 0.25207 0.25466 0.25471 0.25912 0.26045 0.26399 0.26669 0.26815 0.27125 0.27653 0.27966 0.28105 0.28313 0.28471 0.28921 0.29111 0.29351 0.29436 0.29904 0.30202 0.30449 0.30589 0.30953 0.31213 0.31394 0.31977 0.32235 0.32574 0.32973 0.33259 0.33463 0.33558 0.33848 0.34081 0.34305 0.34313 0.34779 0.35013 0.35563 0.35952 0.36349 0.36400 0.36841 0.37245 0.37368 0.37802 0.38030 0.38344 0.38703 0.39295 0.40005 0.40080 0.40319 0.40618 0.40938 0.41222 0.41676 0.42025 0.42080 0.42406 0.42809 0.43237 0.43580 0.43852 0.44165 0.44444 0.45242 0.45393 0.45749 0.46129 0.46389 0.46705 0.46940 0.47592 0.48022 0.48408 0.48678 0.49080 0.49555 0.49654 0.49985 0.50559 0.50764 0.51409 0.51923 0.52094 0.52251 0.52443 0.52999 0.53349 0.53760 0.54139 0.54724 0.55358 0.55916 0.56295 0.56575 0.56783 0.57362 0.57605 0.57703 0.58138 0.58716 0.59643 0.59989 0.60170 0.60604 0.61064 0.61119 0.61902 0.61974 0.62841 0.62917 0.63467 0.63650 0.63880 0.64644 0.64905 0.65314 0.65757 0.66199 0.66331 0.66595 0.66835 0.67278 0.67398 0.67643 0.68379 0.68578 0.69006 0.69209 0.69654 0.70116 0.70256 0.70485 0.70672 0.70905 0.71417 0.71783 0.72060 0.72648 0.72961 0.73080 0.73696 0.73993 0.74397 0.74640 0.75086 0.75221 0.76041 0.76271 0.76475 0.77480 0.77970 0.78510 0.78834 0.79783 0.80235 0.80661 0.80996 0.81038 0.82089 0.82467 0.83025 0.83408 0.83710 0.83771 0.84531 0.85350 0.85873 0.86295 0.86452 0.86658 0.86998 0.87564 0.87969 0.88328 0.88834 0.89266 0.89955 0.90369 0.90972 0.91134 0.91863 0.92701 0.93298 0.93654 0.94420 0.94742 0.95155 0.96151 0.96432 0.97163 0.97678 0.98047 0.98397 0.98699 0.99332 0.99665 0.99978 1.00657 1.01005 1.01270 1.01639 1.02468 1.02828 1.03275 1.03345 1.03957 1.04049 1.04845 1.05205 1.05728 1.06243 1.06521 1.06956 1.07310 1.07695 1.08202 1.08505 1.08861 1.09953 1.10147 1.10848 1.11208 1.11796 1.12217 1.12491 1.12780 1.13363 1.13545 1.13885 1.14819 1.14947 1.15331 1.15903 1.16267 1.16768 1.17115 1.17389 1.17876 1.18286 1.18558 1.19041 1.19231 1.19922 1.20534 1.20729 1.21215 1.21443 1.22025 1.22332 1.22678 1.22881 1.23652 1.23945 1.24434 1.24862 1.25110 1.25601 1.25702 1.26027 1.26408 1.27196 1.27422 1.27853 1.28293 1.28695 1.28958 1.29685 1.30466 1.30816 1.31548 1.31857 1.32100 1.32808 1.33541 1.33797 1.34241 1.34365 1.34915 1.35273 1.36099 1.36423 1.37304 1.38042 1.38302 1.38857 1.38897 1.39242 1.39875 1.40276 1.40802 1.41270 1.41340 1.42293 1.42469 1.43169 1.43483 1.45030 1.45578 1.45830 1.46211 1.47121 1.47263 1.47962 1.48371 1.48569 1.49580 1.50411 1.51387 1.51684 1.52279 1.52933 1.53112 1.53480 1.53842 1.54921 1.55427 1.56227 1.56487 1.57162 1.58146 1.58844 1.60232 1.60330 1.60971 1.61861 1.62706 1.63538 1.64292 1.64989 1.65559 1.66420 1.66732 1.67818 1.68318 1.68465 1.68780 1.70438 1.70660 1.70988 1.71861 1.72481 1.72925 1.73453 1.75182 1.76183 1.77539 1.78662 1.79035 1.80032 1.80977 1.81421 1.81857 1.83160 1.84250 1.84667 1.84945 1.86178 1.86877 1.87937 1.89509 1.90107 1.90709 1.91753 1.92478 1.92765 1.93311 1.93726 1.94500 1.95486 1.95854 1.95908 1.96751 1.97120 1.97617 1.99033 1.99226 2.00154 2.00758 2.01343 2.01836 2.02055 2.02713 2.03658 2.04535 2.04877 2.06021 2.06869 2.07206 2.08794 2.09079 2.09647 2.10519 2.11529 2.12058 2.13503 2.14538 2.15036 2.15785 2.16764 2.17603 2.18085 2.18454 2.19659 2.20614 2.20884 2.22984 2.23225 2.25554 2.26346 2.26914 2.27633 2.27932 2.29451 2.30694 2.31099 2.33336 2.34320 2.34537 2.35798 2.36555 2.37856 2.38167 2.39524 2.40957 2.41137 2.41648 2.42475 2.43053 2.44202 2.45481 2.46169 2.47722 2.48714 2.50182 2.50734 2.51390 2.52780 2.54266 2.55430 2.56214 2.57869 2.60079 2.61746 2.63264 2.63711 2.64681 2.67185 2.67776 2.70036 2.70589 2.71962 2.73426 2.74264 2.74810 2.74860 2.76362 2.77372 2.78175 2.79439 2.79567 2.80591 2.80834 2.82158 2.82373 2.82941 2.83598 2.84241 2.85808 2.86457 2.87025 2.87904 2.88268 2.88816 2.89170 2.90538 2.91399 2.91631 2.92066 2.93081 2.93586 2.93850 2.94228 2.95006 2.95855 2.96426 2.96999 2.97663 2.98358 2.98792 2.99178 3.00274 3.01441 3.01558 3.02250 3.02764 3.03393 3.05416 3.06319 3.06796 3.08097 3.08761 3.09851 3.10478 3.11376 3.11966 3.12495 3.14074 3.15073 3.16625 3.17221 3.18352 3.19171 3.20030 3.21318 3.21973 3.22527 3.22952 3.24147 3.24441 3.25048 3.25371 3.25863 3.27531 3.28504 3.29537 3.29655 3.29970 3.30792 3.31061 3.32577 3.33782 3.34431 3.35528 3.35724 3.36666 3.37057 3.38116 3.39162 3.40099 3.42203 3.42955 3.43897 3.44221 3.44487 3.45024 3.45634 3.46871 3.47401 3.48297 3.49589 3.50390 3.51347 3.51591 3.52177 3.52674 3.54737 3.55540 3.55746 3.56587 3.57172 3.57284 3.57884 3.58454 3.59204 3.59471 3.60295 3.61139 3.61416 3.62236 3.62850 3.64255 3.64602 3.64944 3.65502 3.65792 3.67419 3.67475 3.67626 3.69013 3.69484 3.70448 3.71245 3.71712 3.72249 3.72649 3.72866 3.73970 3.74715 3.76576 3.76826 3.77756 3.78300 3.79924 3.80936 3.81730 3.83600 3.84085 3.85186 3.86467 3.88700 3.90185 3.90597 3.91216 3.92463 3.92921 3.94223 3.94631 3.95444 3.96582 3.97588 3.97732 3.98915 3.99656 4.00372 4.01739 4.02441 4.04789 4.06199 4.07837 4.09407 4.11452 4.12208 4.16260 4.16526 4.17189 4.18133 4.18656 4.18750 4.19519 4.20283 4.20532 4.20868 4.22075 4.23440 4.23511 4.24161 4.24755 4.25491 4.26439 4.27094 4.28521 4.28812 4.30025 4.31051 4.31932 4.32185 4.33484 4.33904 4.34557 4.35323 4.36527 4.36947 4.38366 4.39222 4.39905 4.40655 4.42262 4.42339 4.42761 4.44014 4.45007 4.45931 4.47034 4.47407 4.48372 4.48971 4.49842 4.51014 4.52135 4.52591 4.53145 4.53451 4.54734 4.55660 4.56904 4.56988 4.57642 4.59425 4.61001 4.61144 4.62075 4.64048 4.65215 4.65676 4.65878 4.68056 4.70995 4.73090 4.73654 4.74767 4.75832 4.77346 4.78382 4.79700 4.82851 4.85081 4.89463 4.91396 4.92339 4.92564 4.94040 4.94228 4.96389 4.98368 4.99430 4.99923 5.02738 5.03552 5.04144 5.05301 5.06858 5.09040 5.09639 5.10718 5.11159 5.11649 5.12537 5.13685 5.15501 5.16001 5.17789 5.19451 5.19476 5.20148 5.22658 5.23753 5.24679 5.25377 5.26366 5.26530 5.29955 5.31134 5.32883 5.33908 5.34701 5.38618 5.39053 5.40534 5.41236 5.43674 5.44236 5.47407 5.48425 5.49206 5.50249 5.52742 5.54470 5.55718 5.57630 5.59543 5.61899 5.63456 5.64681 5.66360 5.67024 5.67366 5.68321 5.69283 5.73072 5.74184 5.74491 5.75064 5.76266 5.77637 5.78228 5.79277 5.82853 5.86186 5.86571 5.86952 5.88258 5.89348 5.90601 5.92911 5.94326 5.99292 5.99678 6.02436 6.04965 6.05710 6.11220 6.12231 6.13897 6.15889 6.21466 6.25466 6.29929 6.33700 6.35520 6.37643 6.38091 6.46513 6.52597 6.53436 6.59424 6.63925 6.69989 6.85258 6.95602 6.97839 7.02227 7.04242 7.06112 7.10365 7.12789 7.14462 7.16416 7.16762 7.21664 7.22403 7.24422 7.25274 7.25950 7.27490 7.27958 7.29495 7.30267 7.31849 7.33850 7.35095 7.35479 7.36385 7.37109 7.38088 7.39119 7.40118 7.40810 7.40876 7.42138 7.43133 7.44819 7.45798 7.48688 7.49818 7.56846 7.57557 7.61267 7.62202 7.63116 7.66298 7.67752 7.70442 7.83212 7.84050 7.87129 7.87711 7.89630 7.91901 7.92680 7.93420 7.93851 7.94609 7.95530 7.98566 7.99428 8.03683 8.06731 8.10278 8.13452 8.16361 8.19832 8.20553 8.23955 8.25680 8.28139 8.28729 8.34263 8.34882 8.42746 8.44529 8.51861 8.65111 9.20345 9.35060 10.30963 10.31922 10.36520 10.40465 10.43367 10.48395 10.50436 10.54007 10.57948 10.64662 10.66997 10.68400 10.71313 10.72773 10.75406 10.90682 10.98332 11.05555 11.17444 11.21184 11.27826 11.31407 11.46981 11.51769 11.79588 12.78431 14.34994 14.37023 14.38790 14.40350 14.40972 14.41422 14.42269 14.44115 14.44904 14.45679 14.46000 14.47134 14.48142 14.49058 14.49972 14.51857 14.53734 14.53999 14.66585 14.67836 14.70906 14.77322 14.79661 14.86938 14.95379 15.02743 15.08444 15.09460 15.09717 15.23385 17.87337 17.97521 18.29506 23.96166 24.29221 24.30054 24.42079 24.91505 24.92547 25.02989 25.12315 25.16296 25.17942 25.25053 25.32925 25.37601 25.75328 35.97226 36.15023 36.29813 36.30206 36.43318 50.08678 50.18947 50.23053 50.28292 50.47826 50.49169 190.22779 1-A. 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 I S O O O O O O N N N N N 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 0.428742 0.974584 -0.602557 -0.561279 -0.578494 -0.682249 -0.806117 -0.668349 -0.635741 -0.990175 -1.014293 -1.002065 -1.072296 0.019576 0.593655 -1.126560 -0.610433 1.024149 -0.507867 0.612605 1.396616 1.447605 0.676304 1.356145 -0.058140 -0.299384 -0.187247 0.166205 0.460878 0.163439 0.153401 0.274308 0.183693 0.162500 0.179408 0.166514 0.180913 0.162510 0.192610 0.261841 0.165044 -0.00000 -0.5323 3.5048 -6.6239 7.5128 -166.6574 -157.6777 -182.3312 7.3409 -8.2901 -5.2297 2.2314 11.2111 -13.4425 7.3409 -8.2901 -5.2297 444.4098 35.3960 -72.1007 36.4967 -87.2520 -22.5976 89.8593 -4.0890 -49.5444 -27.8741 -12991.7470 -3224.2035 -1736.5862 -62.0704 -100.0771 -523.9874 -97.2116 -156.3820 -18.8934 -2411.4707 -2267.9389 -835.8190 123.4686 -17.3992 -87.1409 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES05 ALCAMI 2024-09-20T00:00:00.000 0 Single Point CONF9 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1677.1874647 RMSD=2.878e-09 Dipole=-0.2546866,1.0360316,-2.7565151 Quadrupole=1.2020431,7.6548996,-8.8569426,4.3456647,-6.3533259,-6.3604158 PG=C01 [X(C14H14I1N5O6S1)] 0 5.0700815671 -0.681402823 -0.1767007921 0 -0.1631417501 0.6842699508 1.7652656071 0 0.5295033733 0.0777441421 2.8962518337 0 -0.8536347373 1.9623620693 1.9384574109 0 -0.4702059318 3.5042698257 -1.3893675915 0 -1.6419299493 1.6328938253 -0.950706985 0 -0.062196106 -2.2020674002 0.8798776911 0 -5.5193816843 0.9723375592 0.2835962424 0 -1.3806512172 -0.3602686304 1.2513746408 0 -2.2338842102 -2.2860374855 0.2257017984 0 -4.3276069093 -2.7287756395 -0.6159815622 0 -3.8466770972 -0.5949124123 0.2959960007 0 -5.9997511343 -1.0438404073 -0.585449649 0 1.008427135 0.8184387195 0.3991265197 0 0.7433700674 1.6120612824 -0.7279984387 0 2.229675383 0.1756787038 0.5705179789 0 1.7545432011 1.7553281275 -1.6784094585 0 3.2074898948 0.3155277825 -0.4124369273 0 2.9783416909 1.1065552486 -1.5334952752 0 -0.5892435614 2.2331641028 -1.0104238791 0 -1.1414923079 -1.6404588705 0.7978519024 0 -3.5157538637 -1.8454886912 -0.0349633001 0 -5.5666894163 -2.2762764037 -0.8701122956 0 -5.0969407115 -0.2491273592 -0.0032849097 0 -1.6984804271 4.185160445 -1.7572310398 0 -6.5290589173 -3.2343900364 -1.4925425113 0 -4.5937549858 1.8939512852 0.9183441187 0 2.4101112235 -0.4155560698 1.4567744892 0 -2.2691183025 0.0805044201 0.9706811525 0 1.5756069448 2.3683427027 -2.5530511299 0 3.7401640014 1.2239810812 -2.2932222012 0 -2.0351739317 -3.2371047132 -0.0656626665 0 -2.370940793 4.2257189137 -0.8995739561 0 -1.3917900201 5.1862425597 -2.0511637839 0 -2.1782452543 3.6677589819 -2.5890701568 0 -6.0300044331 -3.8386709241 -2.2523612556 0 -6.8998903804 -3.9174111356 -0.720026978 0 -7.3787907532 -2.7077091292 -1.9256905463 0 -4.2728993446 1.5029487046 1.8849488506 0 -3.734366146 2.0716449721 0.2724078403 0 -5.1662353941 2.8090805808 1.0537573028