Gaussian 16 GINC-HUMANES ALCAMI Optimization Cartap-hydrochloride CONF7 octanol EM64L-G16RevC.01 23-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 29 29 63 63 414 (5D, 7F) 6-311+G(d,p) 81 81 C1[X(C7H15N3O2S2)] C1[X(C7H15N3O2S2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 222.22379999999987 0 1 AuxInfo=1/0/N:8;9;10;11;12;13;14;5;6;7;3;4;1;2;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29/rA:29nS0S0O0O0N0N0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5265,-2.5222,.2833;.9032,1.9514,1.3124;1.8014,-1.4056,-.3368;.9629,2.3299,-1.3127;-2.3557,.0533,-.3571;1.3557,-3.4044,-1.2934;2.9624,2.0736,-.2823;-1.0188,.2215,.185;-.645,-.924,1.1202;-.8151,1.5801,.8775;-2.5487,.7316,-1.6189;-3.4396,.3275,.5611;1.0673,-2.3587,-.5077;1.626,2.1306,-.3153;-.3415,.1806,-.6685;.3019,-.7299,1.6225;-1.391,-1.0646,1.9047;-1.2026,2.3943,.2636;-1.345,1.6213,1.8318;-1.775,.4372,-2.3289;-2.5439,1.8298,-1.5533;-3.5106,.4404,-2.0455;-3.2955,-.1918,1.5092;-4.3761,-.0413,.1384;-3.5854,1.3941,.7847;.7075,-4.1546,-1.468;2.2329,-3.4187,-1.7907;3.4671,1.7575,.5299;3.4804,2.1686,-1.1424; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6461397/Gau-382940.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6461397/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 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=4,6=6,7=111,11=2,25=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=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=25,74=-5,124=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 Cartap-hydrochloride CONF7 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 32 32 16 16 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 1.0078250 0 0 0 0 2 2 2 0 0 0 0 0 0 0 1 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 (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 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 9 13 10 14 13 14 8 11 12 13 26 27 14 28 29 9 10 15 16 17 18 19 20 21 22 23 24 25 1.808 1.7867 1.811 1.79 1.2152 1.2142 1.4524 1.4455 1.4468 1.3393 1.0067 1.0084 1.338 1.0071 1.0086 1.5253 1.5385 1.0903 1.0893 1.0916 1.0908 1.0924 1.0907 1.1001 1.0919 1.0906 1.0916 1.0995 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 10 8 8 11 13 13 26 14 14 28 5 5 5 9 9 10 1 1 1 8 8 16 2 2 2 8 8 18 5 5 5 20 20 21 5 5 5 23 23 24 1 1 3 2 2 4 1 2 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 13 14 11 12 12 26 27 27 28 29 29 9 10 15 10 15 15 8 16 17 16 17 17 8 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 3 6 6 4 7 7 100.5203 100.6765 113.226 115.5157 111.4085 123.0115 119.1936 117.642 122.2648 119.1998 117.3862 111.5598 113.0886 105.9799 110.7787 107.4321 107.6474 113.3329 108.2974 105.2888 111.2207 111.7072 106.5937 114.5062 108.6124 104.0471 111.0289 111.2423 106.9278 110.2968 114.5714 109.4845 107.7703 107.3733 107.0599 111.2575 109.4437 114.35 106.8078 107.6159 107.0159 123.254 112.3588 124.3854 122.881 112.1225 124.9424 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 9 9 14 14 14 10 10 11 11 11 12 12 12 8 8 8 12 12 12 8 8 8 11 11 11 26 26 27 27 28 28 29 29 5 5 5 10 10 10 15 15 15 5 5 5 9 9 9 15 15 15 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 13 13 10 10 10 14 14 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 16 17 3 6 8 18 19 4 7 9 10 15 9 10 15 20 21 22 20 21 22 23 24 25 23 24 25 1 3 1 3 2 4 2 4 1 16 17 1 16 17 1 16 17 2 18 19 2 18 19 2 18 19 77.5991 -46.3064 -160.0233 5.0723 -175.4006 67.3527 -57.3731 -171.0119 18.5472 -164.0077 -155.1385 79.1927 -38.5098 74.6985 -50.9704 -168.6728 53.2623 -68.5349 171.2032 -174.5364 63.6664 -56.5955 -49.4187 -167.2177 72.7558 179.5477 61.7487 -58.2778 4.6185 -175.8606 -179.9843 -0.4634 12.9501 -169.6674 -179.6279 -2.2454 65.0425 -172.6631 -53.6955 -168.0224 -45.728 73.2396 -50.6998 71.5946 -169.4379 -169.916 -46.4775 72.4775 63.9969 -172.5646 -53.6096 -53.1935 70.245 -170.8 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 428 A 414 A 652 428 1220.9337235568 29 1.00e+00 60 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 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 NBasis= 414 RedAO= T EigKep= 7.03D-06 NBF= 414 NBsUse= 414 1.00D-06 EigRej= -1.00D+00 NBFU= 414 Berny optimization. local minimum Step number 29 out of a maximum of 139 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00385 0.00469 0.00496 0.00669 0.00854 0.00892 0.01045 0.01227 0.01464 0.01721 0.02140 0.02323 0.02505 0.02596 0.04400 0.04851 0.05116 0.05224 0.05518 0.05575 0.05804 0.06333 0.06785 0.07172 0.07209 0.07647 0.07663 0.11507 0.11914 0.13684 0.14182 0.15227 0.15677 0.15836 0.15972 0.16002 0.16010 0.16032 0.16106 0.16133 0.16270 0.18430 0.18971 0.19446 0.20098 0.20967 0.22469 0.23508 0.24588 0.24905 0.25295 0.25503 0.26474 0.26864 0.27360 0.28892 0.31064 0.33660 0.33845 0.34311 0.34555 0.34614 0.34639 0.34673 0.34743 0.34798 0.35062 0.35183 0.37037 0.38343 0.40046 0.41146 0.43071 0.46245 0.46472 0.46691 0.46926 0.56026 0.60205 0.96574 0.98196 -4.99862002e-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 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 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 3.46071 3.42608 3.46607 3.42945 2.31189 2.31027 2.77789 2.75968 2.76200 2.55011 1.90777 1.91042 2.54967 1.90842 1.91142 2.89724 2.92479 2.06035 2.05840 2.06278 2.05854 2.06439 2.06406 2.08452 2.06721 2.06322 2.06659 2.08381 1.73941 1.73334 1.97193 2.01405 1.94193 2.14260 2.06896 2.06925 2.12986 2.05908 2.06038 1.95513 1.96400 1.85478 1.92594 1.87986 1.87917 1.99770 1.86911 1.82888 1.92956 1.94956 1.88235 2.00844 1.87208 1.81636 1.92701 1.94560 1.88742 1.91942 1.98429 1.90594 1.88646 1.88710 1.87794 1.93554 1.90290 1.98196 1.87507 1.88796 1.87662 2.14416 1.97550 2.16347 2.13635 1.97678 2.16928 1.35541 -0.78990 -2.78628 0.10184 -3.05018 1.21676 -0.93470 -2.93235 0.24647 -2.93579 -2.74026 1.36094 -0.69165 1.28096 -0.90103 -2.95362 0.90970 -1.20818 2.97780 -3.07526 1.09004 -1.00717 -0.86866 -2.92979 1.26153 3.13803 1.07690 -1.01497 0.07515 -3.07701 3.14155 -0.01060 0.24392 -2.93923 3.10334 -0.07982 1.12082 -3.05007 -0.95383 -2.95951 -0.84722 1.24902 -0.91271 1.19958 -2.98737 -2.89400 -0.77204 1.32626 1.19132 -2.96991 -0.87160 -0.85590 1.26606 -2.91883 -0.00001 -0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00002 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -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 -0.00002 0.00002 -0.00000 0.00000 0.00001 -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 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 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 0.00002 -0.00002 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00004 -0.00001 -0.00001 -0.00003 -0.00001 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00003 -0.00002 -0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00007 0.00002 0.00006 0.00005 0.00001 -0.00001 -0.00005 -0.00003 0.00003 0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00000 -0.00004 0.00005 -0.00004 0.00001 -0.00000 0.00003 -0.00001 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00000 0.00001 0.00001 -0.00000 0.00002 -0.00002 -0.00000 -0.00002 0.00002 0.00000 0.00012 0.00015 0.00015 -0.00045 -0.00047 -0.00005 -0.00008 -0.00011 0.00033 0.00040 -0.00002 0.00001 -0.00003 0.00002 0.00005 0.00001 0.00009 0.00008 0.00008 0.00005 0.00005 0.00005 -0.00001 -0.00001 0.00000 0.00003 0.00003 0.00005 -0.00004 -0.00007 0.00005 0.00003 -0.00030 -0.00023 0.00035 0.00042 0.00021 0.00017 0.00017 0.00021 0.00018 0.00018 0.00021 0.00017 0.00017 -0.00017 -0.00012 -0.00008 -0.00020 -0.00015 -0.00011 -0.00016 -0.00011 -0.00007 -0.00003 -0.00004 -0.00000 0.00002 -0.00000 0.00001 0.00002 0.00001 -0.00000 0.00002 -0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00004 0.00004 0.00002 -0.00001 0.00001 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00006 0.00005 0.00006 0.00002 0.00004 0.00001 0.00003 -0.00003 0.00007 0.00011 0.00003 -0.00008 0.00003 0.00001 0.00006 0.00002 -0.00004 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00003 0.00006 -0.00005 0.00009 -0.00002 -0.00002 -0.00006 0.00003 -0.00000 0.00005 -0.00002 -0.00003 -0.00002 0.00000 0.00004 -0.00001 -0.00002 -0.00002 -0.00001 -0.00005 0.00005 0.00000 -0.00001 0.00001 -0.00001 -0.00012 -0.00013 -0.00011 0.00031 0.00039 0.00008 0.00010 0.00015 -0.00020 -0.00028 0.00007 0.00003 0.00006 -0.00006 -0.00010 -0.00008 -0.00004 -0.00003 -0.00003 0.00008 0.00009 0.00009 0.00005 0.00005 0.00003 -0.00009 -0.00010 -0.00012 -0.00017 -0.00009 -0.00007 0.00000 -0.00035 -0.00043 0.00055 0.00047 -0.00007 -0.00005 -0.00010 -0.00005 -0.00003 -0.00007 -0.00005 -0.00003 -0.00008 0.00009 0.00006 -0.00005 0.00013 0.00009 -0.00001 0.00010 0.00006 -0.00004 -0.00003 -0.00002 -0.00002 0.00004 0.00000 0.00002 0.00001 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00006 -0.00001 -0.00001 0.00002 0.00003 0.00001 -0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00006 0.00002 0.00004 0.00002 0.00003 0.00002 0.00001 -0.00002 0.00014 0.00014 0.00010 -0.00003 0.00003 0.00000 0.00001 -0.00001 -0.00001 0.00003 -0.00001 0.00004 -0.00002 -0.00000 -0.00002 0.00002 0.00000 0.00004 -0.00000 -0.00002 -0.00004 0.00002 0.00000 0.00003 -0.00002 -0.00002 -0.00002 0.00001 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 -0.00003 0.00003 -0.00000 -0.00002 0.00003 -0.00001 0.00000 0.00002 0.00004 -0.00013 -0.00008 0.00003 0.00002 0.00005 0.00013 0.00012 0.00006 0.00004 0.00003 -0.00004 -0.00006 -0.00007 0.00005 0.00005 0.00005 0.00014 0.00014 0.00014 0.00004 0.00003 0.00003 -0.00006 -0.00007 -0.00007 -0.00021 -0.00016 -0.00002 0.00003 -0.00065 -0.00066 0.00090 0.00089 0.00014 0.00012 0.00007 0.00017 0.00015 0.00010 0.00015 0.00014 0.00009 -0.00008 -0.00007 -0.00013 -0.00008 -0.00006 -0.00013 -0.00006 -0.00005 -0.00011 3.46067 3.42606 3.46605 3.42949 2.31189 2.31029 2.77790 2.75969 2.76200 2.55012 1.90777 1.91042 2.54961 1.90840 1.91141 2.89725 2.92482 2.06036 2.05839 2.06278 2.05853 2.06439 2.06407 2.08452 2.06721 2.06323 2.06660 2.08381 1.73934 1.73337 1.97197 2.01407 1.94195 2.14263 2.06897 2.06922 2.13000 2.05922 2.06048 1.95510 1.96404 1.85479 1.92595 1.87985 1.87916 1.99772 1.86910 1.82891 1.92953 1.94956 1.88233 2.00846 1.87208 1.81640 1.92701 1.94558 1.88738 1.91944 1.98429 1.90597 1.88644 1.88707 1.87792 1.93555 1.90293 1.98195 1.87506 1.88795 1.87661 2.14413 1.97553 2.16347 2.13632 1.97681 2.16928 1.35542 -0.78987 -2.78624 0.10170 -3.05027 1.21680 -0.93467 -2.93230 0.24660 -2.93567 -2.74020 1.36098 -0.69162 1.28092 -0.90109 -2.95368 0.90975 -1.20813 2.97785 -3.07512 1.09018 -1.00702 -0.86862 -2.92976 1.26156 3.13796 1.07683 -1.01504 0.07493 -3.07717 3.14153 -0.01057 0.24327 -2.93989 3.10424 -0.07893 1.12096 -3.04995 -0.95376 -2.95934 -0.84707 1.24913 -0.91256 1.19971 -2.98728 -2.89408 -0.77211 1.32613 1.19124 -2.96997 -0.87173 -0.85596 1.26601 -2.91894 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000006 0.000909 0.000220 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.245539e-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 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 9 13 10 14 13 14 8 11 12 13 26 27 14 28 29 9 10 15 16 17 18 19 20 21 22 23 24 25 1.8313 1.813 1.8342 1.8148 1.2234 1.2225 1.47 1.4604 1.4616 1.3495 1.0095 1.0109 1.3492 1.0099 1.0115 1.5332 1.5477 1.0903 1.0893 1.0916 1.0893 1.0924 1.0923 1.1031 1.0939 1.0918 1.0936 1.1027 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 10 8 8 11 13 13 26 14 14 28 5 5 5 9 9 10 1 1 1 8 8 16 2 2 2 8 8 18 5 5 5 20 20 21 5 5 5 23 23 24 1 1 3 2 2 4 1 2 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 13 14 11 12 12 26 27 27 28 29 29 9 10 15 10 15 15 8 16 17 16 17 17 8 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 3 6 6 4 7 7 99.6607 99.3132 112.9834 115.3964 111.2641 122.7622 118.5424 118.5592 122.0319 117.9766 118.0512 112.0205 112.5291 106.2712 110.3484 107.708 107.6683 114.4595 107.0922 104.7869 110.5555 111.7014 107.851 115.0754 107.2624 104.07 110.4098 111.4747 108.1413 109.9748 113.6912 109.2026 108.0861 108.1226 107.5978 110.8984 109.0283 113.5579 107.4336 108.172 107.5225 122.8514 113.1881 123.9576 122.4037 113.261 124.2909 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 13 9 9 14 14 14 10 10 11 11 11 12 12 12 8 8 8 12 12 12 8 8 8 11 11 11 26 26 27 27 28 28 29 29 5 5 5 10 10 10 15 15 15 5 5 5 9 9 9 15 15 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 13 13 10 10 10 14 14 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 8 16 17 3 6 8 18 19 4 7 9 10 15 9 10 15 20 21 22 20 21 22 23 24 25 23 24 25 1 3 1 3 2 4 2 4 1 16 17 1 16 17 1 16 17 2 18 19 2 18 19 2 18 77.6595 -45.2577 -159.6423 5.8349 -174.7626 69.7155 -53.5543 -168.0114 14.1215 -168.2087 -157.0052 77.9758 -39.6286 73.3934 -51.6255 -169.2299 52.1222 -69.2236 170.6152 -176.1994 62.4548 -57.7063 -49.7705 -167.8646 72.2801 179.7956 61.7016 -58.1537 4.3057 -176.2995 179.9976 -0.6076 13.9758 -168.4055 177.808 -4.5733 64.2184 -174.7563 -54.6505 -169.5673 -48.5419 71.5638 -52.2947 68.7307 -171.1635 -165.814 -44.2348 75.9892 68.2577 -170.1631 -49.9392 -49.0395 72.5397 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 Grimme-D3 -0.0325736313 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.22379999999987 AuxInfo=1/0/N:8;9;10;11;12;13;14;5;6;7;3;4;1;2;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29/rA:29nS0S0O0O0N0N0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5265,-2.5222,.2833;.9032,1.9514,1.3124;1.8014,-1.4056,-.3368;.9629,2.3299,-1.3127;-2.3557,.0533,-.3571;1.3557,-3.4044,-1.2934;2.9624,2.0736,-.2823;-1.0188,.2215,.185;-.645,-.924,1.1202;-.8151,1.5801,.8775;-2.5487,.7316,-1.6189;-3.4396,.3275,.5611;1.0673,-2.3587,-.5077;1.626,2.1306,-.3153;-.3415,.1806,-.6685;.3019,-.7299,1.6225;-1.391,-1.0646,1.9047;-1.2026,2.3943,.2636;-1.345,1.6213,1.8318;-1.775,.4372,-2.3289;-2.5439,1.8298,-1.5533;-3.5106,.4404,-2.0455;-3.2955,-.1918,1.5093;-4.3761,-.0413,.1384;-3.5854,1.3941,.7847;.7075,-4.1546,-1.468;2.2329,-3.4187,-1.7907;3.4671,1.7575,.5299;3.4804,2.1686,-1.1425; 0.000000 4.807932 0.000000 2.655264 3.846552 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5.09123 5.20603 5.21663 5.75358 5.75963 7.97984 7.99784 17.35710 17.37129 17.48730 17.49522 17.51930 17.53222 23.83499 23.84627 23.85411 23.88612 23.90213 23.96721 23.98055 35.57065 35.62688 35.63211 49.98465 49.98992 189.15393 189.17884 1-A. 2.3427 -1.5036 -0.9938 2.9558 -93.4201 -78.9114 -101.2081 -0.9258 9.0871 -8.4654 -2.2402 12.2685 -10.0282 -0.9258 9.0871 -8.4654 46.7817 -54.8088 -0.9288 -6.5702 -78.5735 19.8362 15.2881 -6.3388 21.8427 -16.5492 -2262.9030 -1743.1370 -668.3161 -67.0675 86.9613 26.6860 -83.7329 19.4619 -24.6836 -504.7333 -528.3799 -388.5843 -80.6487 42.9278 4.7334 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.22379999999987 AuxInfo=1/0/N:8;9;10;11;12;13;14;5;6;7;3;4;1;2;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29/rA:29nS0S0O0O0N0N0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6003,-2.6254,.3109;.9563,1.9228,1.3427;1.7945,-1.5582,-.2514;.8441,2.3943,-1.29;-2.3403,.0626,-.3871;1.3372,-3.5482,-1.2478;2.9309,2.3105,-.3889;-.999,.1779,.2032;-.68,-.994,1.1389;-.7874,1.5247,.936;-2.4806,.8094,-1.6342;-3.4511,.3362,.5225;1.0391,-2.4991,-.4531;1.5852,2.2316,-.3314;-.2949,.1395,-.6283;.2781,-.8387,1.6334;-1.4408,-1.1112,1.9128;-1.1758,2.3479,.3376;-1.2953,1.5379,1.9031;-1.6777,.5387,-2.3235;-2.4621,1.9041,-1.4997;-3.434,.5499,-2.1036;-3.3421,-.2276,1.4511;-4.3846,.0153,.0519;-3.5582,1.4034,.7788;.6797,-4.2885,-1.4449;2.2334,-3.5606,-1.7154;3.5184,2.0051,.3736;3.3599,2.4475,-1.2946; 0.000000 4.916704 0.000000 2.681431 3.919334 0.000000 5.463179 2.676926 4.195678 0.000000 3.277195 4.161700 4.443122 4.048725 0.000000 2.652303 6.065295 2.272023 5.963031 5.225123 0.000000 6.109184 2.654775 4.034476 2.274568 5.730454 6.132045 0.000000 2.833615 2.857599 3.320259 3.246335 1.469994 4.631096 4.510216 0.000000 1.831327 3.350563 2.893853 4.438736 2.490270 4.036037 5.127557 1.533151 0.000000 4.201112 1.834168 4.192861 2.893578 2.509944 5.917510 4.024694 1.547732 2.529087 0.000000 4.372244 4.681177 5.078709 3.699151 1.460362 5.806254 5.752202 2.443353 3.766185 3.159810 0.000000 4.116271 4.755495 5.630642 5.095999 1.461589 6.414878 6.742249 2.477910 3.135060 2.945982 2.411865 0.000000 1.813005 4.773380 1.223397 4.968260 4.241027 1.349459 5.168708 3.427947 2.784796 4.632109 4.972794 5.399324 0.000000 5.364669 1.814785 3.796422 1.222545 4.485202 5.857275 1.349228 3.343836 4.206781 2.781181 4.500049 5.448457 4.763713 0.000000 2.936000 2.937796 2.718367 2.611342 2.061001 4.079977 3.895658 1.090289 2.134517 2.146747 2.497539 3.365260 2.961795 2.828408 0.000000 2.390150 2.858409 2.523778 4.395296 3.427882 4.094391 4.587418 2.170198 1.089257 2.684656 4.582939 4.064682 2.772940 3.872433 2.529921 0.000000 2.359172 3.908463 3.918023 5.269435 2.734278 4.862701 6.009777 2.186262 1.091574 2.886009 4.165438 2.840672 3.697783 5.036604 3.055295 1.762662 0.000000 5.006581 2.395126 4.942342 2.594392 2.665303 6.602431 4.170574 2.181292 3.472162 1.089331 2.820864 3.042691 5.387397 2.843213 2.566326 3.734635 3.810112 0.000000 4.511301 2.351975 4.875936 3.937749 2.917756 6.536579 4.869359 2.197004 2.715334 1.092426 3.800998 2.827943 5.224806 3.710955 3.060155 2.863050 2.653140 1.766660 0.000000 4.255894 4.721677 4.554817 3.297024 2.101300 5.191270 5.302874 2.641058 3.915715 3.519795 1.092255 3.359433 4.484142 4.180978 2.223751 4.623763 4.552444 3.256693 4.359839 0.000000 5.221189 4.445750 5.627024 3.348847 2.154989 6.650148 5.521114 2.832013 4.305437 2.980145 1.103079 2.743313 5.721982 4.225210 2.927407 4.984748 4.666938 2.286291 3.615834 1.777042 0.000000 4.893075 5.747709 5.933896 4.729207 2.092891 6.347455 6.822838 3.374789 4.525700 4.146560 1.093919 2.634871 5.659367 5.582191 3.492668 5.447272 4.781604 3.780417 4.647948 1.770026 1.772874 0.000000 3.816737 4.807521 5.572599 5.649079 2.113469 6.340844 7.012712 2.685526 2.787803 3.140491 3.366956 1.091808 5.289656 5.788210 3.707359 3.675989 2.146863 3.544886 2.740591 4.195838 3.745117 3.639894 0.000000 4.621910 5.816345 6.383534 5.899128 2.091516 6.864914 7.679774 3.392962 3.990580 4.000016 2.664388 1.093592 5.999488 6.379474 4.147813 4.997155 3.660348 3.977345 3.910096 3.639266 3.109892 2.415779 1.761656 0.000000 5.019969 4.579136 6.203542 4.964057 2.154184 7.251925 6.655425 2.895330 3.763174 2.777968 2.708599 1.102703 6.154856 5.326631 3.771864 4.524945 3.477484 2.600534 2.530386 3.729353 2.577563 3.008668 1.777343 1.771453 0.000000 2.736188 6.813776 3.181474 6.686593 5.400995 1.009549 7.051945 5.048082 4.402131 6.450896 6.000933 6.505572 2.077186 6.676221 4.606897 4.640874 5.085857 7.117690 7.004053 5.443470 6.944153 6.384819 6.407218 6.812534 7.436558 0.000000 3.606956 6.407135 2.519073 6.129613 5.984184 1.010949 6.059412 5.301534 4.819011 6.481948 6.428452 7.246226 2.036357 5.990501 4.611374 4.737744 5.715216 7.123756 7.179190 5.698349 7.208095 7.011850 7.226507 7.727188 8.025320 1.736962 0.000000 6.197508 2.740541 4.007415 3.173483 6.219007 6.182686 1.009891 4.875870 5.215968 4.368849 6.438061 7.168075 5.207529 2.070191 4.361823 4.491532 6.055917 4.706830 5.072435 6.035203 6.267810 7.522607 7.294723 8.156032 7.113724 7.139637 6.082137 0.000000 6.632850 3.606655 4.425374 2.516354 6.245234 6.327842 1.011479 5.137484 5.838302 4.798611 6.075317 7.358568 5.528392 2.030743 4.373553 5.373026 6.782191 4.821402 5.720410 5.484410 5.850817 7.100105 7.720861 8.228366 7.297190 7.251176 6.127280 1.733118 0.000000 C7H15N3O2S2 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 0 222.22379999999987 AuxInfo=1/0/N:8;9;10;11;12;13;14;5;6;7;3;4;1;2;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29/rA:29nS0S0O0O0N0N0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.6435,-.1159,-.5166;-2.2151,-.3657,-1.228;1.0318,-2.2017,-.0246;-2.4512,-.3764,1.4385;.5593,2.1793,.5456;3.1383,-2.3572,.8125;-2.9792,-2.3255,.3917;.0562,.9705,-.1227;1.0343,.4503,-1.1826;-1.348,1.1753,-.7405;-.0337,2.3912,1.8631;.5204,3.4009,-.2559;2.1491,-1.7316,.1408;-2.5565,-1.0445,.4201;-.0308,.2074,.6512;.5996,-.388,-1.7255;1.2901,1.2233,-1.9097;-1.9964,1.7042,-.043;-1.2975,1.7554,-1.6648;.0668,1.4868,2.4674;-1.1021,2.6636,1.8297;.4983,3.2008,2.3712;.9683,3.2368,-1.238;1.1065,4.1756,.2462;-.4974,3.7984,-.4043;4.0366,-1.93,.9851;2.95,-3.2657,1.214;-2.893,-2.8998,-.4345;-3.1581,-2.7858,1.2744; 0.5637494 0.4239836 0.3010391 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 428 428 428 428 428 MxSgAt= 29 MxSgA2= 29. 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 NBasis= 414 RedAO= T EigKep= 7.31D-06 NBF= 414 NBsUse= 414 1.00D-06 EigRej= -1.00D+00 NBFU= 414 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 428 428 428 428 428 MxSgAt= 29 MxSgA2= 29. 1 9.21695897e-01 -5.91556602e-01 -3.90996250e-01 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 16 16 8 8 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.008922411 -0.008213569 0.003285353 0.001933267 0.002534539 0.011839854 0.009493602 0.011406538 0.002199106 -0.008114577 0.001858348 -0.013093456 -0.002811731 -0.002541448 -0.001209587 0.004506086 -0.008000023 -0.007134436 0.010984083 0.000301173 -0.001418143 0.006472854 0.000192320 -0.001206735 0.000788269 0.002334108 0.006340925 -0.006187610 0.003028390 0.000335553 -0.001643461 0.001337578 -0.008950702 -0.007099068 -0.001144355 0.005765635 -0.004310620 -0.002586549 0.000544047 0.001391630 -0.000903905 0.005805885 0.000964861 0.000602796 0.000370128 0.000889029 -0.000632432 -0.001626108 -0.001066530 -0.000342727 -0.000444904 0.001112639 -0.000659308 -0.000984369 0.000267492 -0.000543373 0.000802083 0.001614276 -0.000329277 -0.000552426 0.000488907 0.002426138 0.001505847 -0.001731094 -0.000582646 -0.000344357 0.000747528 -0.000615333 0.000948403 -0.001234212 -0.000642110 -0.001110919 0.000644977 0.002801867 -0.000256684 -0.002172915 -0.001657044 0.000094507 0.002247514 0.000950097 -0.000753727 0.000609135 -0.000929460 0.002107326 0.000138082 0.000549669 -0.002858100 0.013093456 0.004129191 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1387.18173212687 -1387.18173314253 -0.000001015657 -1387.18173315356 -0.000000011032 -1387.18173315503 -0.000000001464 -1387.18173315587 -0.000000000842 -1387.18173315596 -0.000000000096 -1387.18173315599 -0.000000000021 -1387.18173316 7 1.383541970119e+03 -5.687098921003e+03 1.710413537958e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7549372536 LenY= 7549188911 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) PT28901.900S 2024-08-23T01:21:56.000 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 S S O O N N N C C C C C C C H H H H H H H H H H H H H H H 0.306868 0.163285 -0.370761 -0.360837 0.230691 -0.371212 -0.317343 -0.160848 -0.607613 -0.528747 -0.280547 -0.334615 -0.221372 -0.286707 0.156983 0.187790 0.209721 0.233667 0.217701 0.158714 0.134106 0.149488 0.160060 0.151277 0.137981 0.302298 0.321812 0.299824 0.318336 -0.00000 -88.85692 -88.85537 -19.11294 -19.11182 -14.34327 -14.34325 -14.30415 -10.30864 -10.30805 -10.20559 -10.19938 -10.19784 -10.17926 -10.17642 -7.94362 -7.94202 -5.90732 -5.90575 -5.90344 -5.90177 -5.89789 -5.89635 -1.06240 -1.06126 -0.92285 -0.92239 -0.92182 -0.81398 -0.78763 -0.72624 -0.70072 -0.66773 -0.64417 -0.59807 -0.59158 -0.56675 -0.54321 -0.53838 -0.49356 -0.48483 -0.47713 -0.46577 -0.45576 -0.44394 -0.43584 -0.43447 -0.42685 -0.41547 -0.40460 -0.38819 -0.37801 -0.36858 -0.36190 -0.34744 -0.34430 -0.33910 -0.29362 -0.29192 -0.27992 -0.27899 -0.26017 -0.24595 -0.21200 -0.00455 -0.00171 0.00171 0.00574 0.00750 0.01993 0.02128 0.02507 0.03726 0.03957 0.04601 0.04646 0.05225 0.05414 0.06636 0.06834 0.07181 0.07519 0.07943 0.08218 0.08573 0.08793 0.09310 0.09903 0.10591 0.11024 0.11407 0.12212 0.12373 0.12683 0.13354 0.13750 0.14192 0.14752 0.15171 0.15559 0.15874 0.16074 0.16678 0.17312 0.17671 0.18308 0.18471 0.18855 0.19315 0.19457 0.20175 0.20477 0.20812 0.21125 0.21464 0.21980 0.22717 0.23228 0.23640 0.23845 0.24549 0.25352 0.25908 0.26015 0.26671 0.27395 0.27816 0.28207 0.28293 0.29056 0.29183 0.29605 0.29976 0.30466 0.30852 0.31343 0.31702 0.32016 0.32396 0.33204 0.33330 0.34530 0.35284 0.35540 0.36136 0.37427 0.38166 0.38587 0.39072 0.40083 0.40474 0.41326 0.41771 0.43751 0.44446 0.44660 0.46254 0.47437 0.49097 0.50949 0.52323 0.52929 0.53787 0.54884 0.56630 0.57202 0.57355 0.58709 0.59192 0.59983 0.61243 0.61569 0.63839 0.64956 0.65355 0.67323 0.67701 0.67930 0.68525 0.69130 0.69910 0.71011 0.71812 0.72551 0.73124 0.73908 0.74836 0.75543 0.76979 0.77596 0.78978 0.79098 0.80048 0.81081 0.82044 0.82541 0.83847 0.84239 0.84631 0.86795 0.87117 0.87416 0.88933 0.89624 0.90727 0.91688 0.92778 0.93324 0.94542 0.95080 0.96937 0.97472 0.99018 0.99829 1.00780 1.02686 1.05770 1.08022 1.08905 1.09907 1.12186 1.14043 1.15860 1.18006 1.18212 1.18834 1.21185 1.21740 1.23627 1.24515 1.26062 1.26651 1.27074 1.28820 1.29962 1.31192 1.34613 1.38309 1.39257 1.39918 1.40225 1.41498 1.47017 1.48318 1.49956 1.51140 1.53472 1.54677 1.55773 1.56326 1.57314 1.57622 1.59536 1.60870 1.62061 1.62888 1.63909 1.64929 1.66755 1.67473 1.67714 1.68996 1.70034 1.71073 1.72211 1.72649 1.73275 1.73486 1.74577 1.75346 1.76273 1.76835 1.77409 1.78642 1.80187 1.81837 1.82804 1.83789 1.85522 1.86560 1.87538 1.88319 1.91420 1.95704 1.97334 1.98660 2.00856 2.02578 2.03636 2.05801 2.07029 2.08623 2.09623 2.10626 2.12799 2.14646 2.16879 2.18045 2.19013 2.21470 2.23717 2.25205 2.28622 2.31751 2.33371 2.35267 2.36645 2.40093 2.42330 2.42870 2.44323 2.45209 2.47185 2.48430 2.52131 2.53789 2.54357 2.55219 2.56583 2.57350 2.58636 2.60115 2.62041 2.64919 2.66288 2.67198 2.69961 2.70833 2.72593 2.73258 2.75212 2.77069 2.78358 2.79402 2.80094 2.83928 2.84856 2.85245 2.85881 2.87311 2.89145 2.91291 2.91493 2.92980 2.94673 2.97096 3.01709 3.02623 3.02934 3.04357 3.09201 3.09357 3.11324 3.11593 3.13449 3.16160 3.23930 3.27532 3.34166 3.34580 3.36722 3.41942 3.42155 3.55781 3.57275 3.58597 3.61286 3.72424 3.75192 3.76677 3.78467 3.81250 3.83254 3.85013 3.85257 3.87013 3.91580 3.91860 4.06399 4.15511 4.29160 4.73892 4.73973 4.84155 4.84768 4.88034 4.90591 5.05888 5.08078 5.20016 5.20544 5.74064 5.74454 7.96063 7.98071 17.35056 17.36418 17.48145 17.48509 17.50972 17.52759 23.80690 23.81770 23.83276 23.87722 23.89005 23.95558 23.96788 35.55298 35.61176 35.61726 49.97362 49.97485 189.13321 189.16066 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 S S O O N N N C C C C C C C H H H H H H H H H H H H H H H 0.267096 0.135103 -0.380188 -0.362473 0.199258 -0.368434 -0.320760 -0.128793 -0.596212 -0.477355 -0.282133 -0.339758 -0.212978 -0.274391 0.162427 0.186637 0.209555 0.225454 0.215577 0.159002 0.135928 0.150973 0.161213 0.152963 0.139886 0.304594 0.321852 0.299934 0.316024 -0.00000 8.17283549e-01 -5.94997859e-01 -2.18121158e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0773 -1.5123 -0.5544 2.6287 -91.6346 -80.0999 -100.4631 -0.4241 8.7492 -9.7264 -0.9020 10.6326 -9.7306 -0.4241 8.7492 -9.7264 57.8547 -52.2984 2.1098 -14.4424 -82.3151 27.3246 14.9104 -7.1884 22.7736 -15.2909 -2383.7431 -1719.2590 -679.9382 -81.7940 106.5794 50.9928 -78.7329 13.3867 -30.1662 -525.3187 -551.1387 -384.1875 -99.2013 35.5045 1.9485 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1387.1817332 8.344E-9 6.573E-6 6.3645076,-1.5187489,-4.8457588,-1.2809357,-6.3668361,8.775997 C01 [X(C7H15N3O2S2)] 0.3748839 -0.9582004 0.1042388 0.000000237 0.000007128 0.000004061 -0.000006637 0.000004785 -0.000002396 0.000000657 0.000010717 0.000006720 -0.000005329 0.000009248 -0.000009869 0.000002493 -0.000001247 0.000007198 0.000000781 0.000001597 -0.000007170 -0.000008284 -0.000018687 -0.000007812 -0.000003046 0.000005088 -0.000000230 -0.000004358 -0.000021439 -0.000005748 0.000013323 0.000005787 0.000004593 -0.000003044 -0.000010095 -0.000005935 0.000001031 -0.000007036 -0.000003954 -0.000005096 -0.000002485 0.000013636 0.000011486 -0.000007640 0.000012996 0.000007682 0.000001104 -0.000003093 -0.000000555 0.000003732 -0.000000942 -0.000000984 0.000002107 0.000006456 -0.000001229 0.000000702 0.000003832 -0.000011770 0.000000429 -0.000003640 0.000001506 -0.000000333 -0.000005177 -0.000001173 -0.000000474 -0.000003297 -0.000000775 -0.000002441 -0.000008588 -0.000002595 -0.000002187 -0.000001127 -0.000005293 -0.000002270 -0.000002489 -0.000001159 0.000000577 -0.000002011 0.000011274 -0.000001023 0.000005786 0.000006631 -0.000001916 0.000002001 -0.000000415 0.000014556 0.000003798 0.000004642 0.000011716 0.000002399 222.22379999999987 AuxInfo=1/0/N:8;9;10;11;12;13;14;5;6;7;3;4;1;2;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29/rA:29nS0S0O0O0N0N0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6003,-2.6254,.3109;.9563,1.9228,1.3427;1.7945,-1.5582,-.2514;.8441,2.3943,-1.29;-2.3403,.0626,-.3871;1.3372,-3.5482,-1.2478;2.9309,2.3105,-.3889;-.999,.1779,.2032;-.68,-.994,1.1389;-.7874,1.5247,.936;-2.4806,.8094,-1.6342;-3.4511,.3362,.5225;1.0391,-2.4991,-.4531;1.5852,2.2316,-.3314;-.2949,.1395,-.6283;.2781,-.8387,1.6334;-1.4408,-1.1112,1.9128;-1.1758,2.3479,.3376;-1.2953,1.5379,1.9031;-1.6777,.5387,-2.3235;-2.4621,1.9041,-1.4997;-3.434,.5499,-2.1036;-3.3421,-.2276,1.4511;-4.3846,.0153,.0519;-3.5582,1.4034,.7788;.6797,-4.2885,-1.4449;2.2334,-3.5606,-1.7154;3.5184,2.0051,.3736;3.3599,2.4475,-1.2946; Gaussian 16 GINC-HUMANES ALCAMI Optimization Cartap-hydrochloride CONF7 octanol EM64L-G16RevC.01 81 C1[X(C7H15N3O2S2)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.22379999999987 AuxInfo=1/0/N:8;9;10;11;12;13;14;5;6;7;3;4;1;2;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29/rA:29nS0S0O0O0N0N0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6003,-2.6254,.3109;.9563,1.9228,1.3427;1.7945,-1.5582,-.2514;.8441,2.3943,-1.29;-2.3403,.0626,-.3871;1.3372,-3.5482,-1.2478;2.9309,2.3105,-.3889;-.999,.1779,.2032;-.68,-.994,1.1389;-.7874,1.5247,.936;-2.4806,.8094,-1.6342;-3.4511,.3362,.5225;1.0391,-2.4991,-.4531;1.5852,2.2316,-.3314;-.2949,.1395,-.6283;.2781,-.8387,1.6334;-1.4408,-1.1112,1.9128;-1.1758,2.3479,.3376;-1.2953,1.5379,1.9031;-1.6777,.5387,-2.3235;-2.4621,1.9041,-1.4997;-3.434,.5499,-2.1036;-3.3421,-.2276,1.4511;-4.3846,.0153,.0519;-3.5582,1.4034,.7788;.6797,-4.2885,-1.4449;2.2334,-3.5606,-1.7154;3.5184,2.0051,.3736;3.3599,2.4475,-1.2946; Optimization Cartap-hydrochloride CONF7 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 32 32 16 16 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 1.0078250 0 0 0 0 2 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 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 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 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 9 13 10 14 13 14 8 11 12 13 26 27 14 28 29 9 10 15 16 17 18 19 20 21 22 23 24 25 1.8313 1.813 1.8342 1.8148 1.2234 1.2225 1.47 1.4604 1.4616 1.3495 1.0095 1.0109 1.3492 1.0099 1.0115 1.5332 1.5477 1.0903 1.0893 1.0916 1.0893 1.0924 1.0923 1.1031 1.0939 1.0918 1.0936 1.1027 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 9 10 8 8 11 13 13 26 14 14 28 5 5 5 9 9 10 1 1 1 8 8 16 2 2 2 8 8 18 5 5 5 20 20 21 5 5 5 23 23 24 1 1 3 2 2 4 1 2 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 13 14 11 12 12 26 27 27 28 29 29 9 10 15 10 15 15 8 16 17 16 17 17 8 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 3 6 6 4 7 7 99.6607 99.3132 112.9834 115.3964 111.2641 122.7622 118.5424 118.5592 122.0319 117.9766 118.0512 112.0205 112.5291 106.2712 110.3484 107.708 107.6683 114.4595 107.0922 104.7869 110.5555 111.7014 107.851 115.0754 107.2624 104.07 110.4098 111.4747 108.1413 109.9748 113.6912 109.2026 108.0861 108.1226 107.5978 110.8984 109.0283 113.5579 107.4336 108.172 107.5225 122.8514 113.1881 123.9576 122.4037 113.261 124.2909 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 13 13 13 9 9 14 14 14 10 10 11 11 11 12 12 12 8 8 8 12 12 12 8 8 8 11 11 11 26 26 27 27 28 28 29 29 5 5 5 10 10 10 15 15 15 5 5 5 9 9 9 15 15 15 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 13 13 10 10 10 14 14 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 16 17 3 6 8 18 19 4 7 9 10 15 9 10 15 20 21 22 20 21 22 23 24 25 23 24 25 1 3 1 3 2 4 2 4 1 16 17 1 16 17 1 16 17 2 18 19 2 18 19 2 18 19 77.6595 -45.2577 -159.6423 5.8349 -174.7626 69.7155 -53.5543 -168.0114 14.1215 -168.2087 -157.0052 77.9758 -39.6286 73.3934 -51.6255 -169.2299 52.1222 -69.2236 170.6152 -176.1994 62.4548 -57.7063 -49.7705 -167.8646 72.2801 179.7956 61.7016 -58.1537 4.3057 -176.2995 179.9976 -0.6076 13.9758 -168.4055 177.808 -4.5733 64.2184 -174.7563 -54.6505 -169.5673 -48.5419 71.5638 -52.2947 68.7307 -171.1635 -165.814 -44.2348 75.9892 68.2577 -170.1631 -49.9392 -49.0395 72.5397 -167.2364 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00144 0.00340 0.00356 0.00384 0.00417 0.00508 0.00676 0.00769 0.00973 0.01102 0.01311 0.01783 0.01916 0.02005 0.04141 0.04185 0.04647 0.05041 0.05297 0.05679 0.05883 0.06146 0.06174 0.06197 0.06288 0.06891 0.06957 0.09002 0.09227 0.10705 0.10874 0.12020 0.12113 0.12256 0.12379 0.12497 0.13085 0.14142 0.14369 0.16022 0.16257 0.16801 0.17414 0.17512 0.17715 0.18265 0.19636 0.20043 0.21125 0.21264 0.21778 0.22531 0.23405 0.26655 0.27716 0.28523 0.30340 0.30710 0.31779 0.32849 0.33080 0.33280 0.33638 0.33690 0.33858 0.33961 0.34433 0.34512 0.35364 0.35989 0.37272 0.40150 0.44906 0.45401 0.46899 0.46950 0.47233 0.47253 0.51727 0.76712 0.77090 Angle between quadratic step and forces= 73.97 degrees. 1 2 0.00052037 0.00000067 0.00000087 0.00000056 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 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 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 3.46071 3.42608 3.46607 3.42945 2.31189 2.31027 2.77789 2.75968 2.76200 2.55011 1.90777 1.91042 2.54967 1.90842 1.91142 2.89724 2.92479 2.06035 2.05840 2.06278 2.05854 2.06439 2.06406 2.08452 2.06721 2.06322 2.06659 2.08381 1.73941 1.73334 1.97193 2.01405 1.94193 2.14260 2.06896 2.06925 2.12986 2.05908 2.06038 1.95513 1.96400 1.85478 1.92594 1.87986 1.87917 1.99770 1.86911 1.82888 1.92956 1.94956 1.88235 2.00844 1.87208 1.81636 1.92701 1.94560 1.88742 1.91942 1.98429 1.90594 1.88646 1.88710 1.87794 1.93554 1.90290 1.98196 1.87507 1.88796 1.87662 2.14416 1.97550 2.16347 2.13635 1.97678 2.16928 1.35541 -0.78990 -2.78628 0.10184 -3.05018 1.21676 -0.93470 -2.93235 0.24647 -2.93579 -2.74026 1.36094 -0.69165 1.28096 -0.90103 -2.95362 0.90970 -1.20818 2.97780 -3.07526 1.09004 -1.00717 -0.86866 -2.92979 1.26153 3.13803 1.07690 -1.01497 0.07515 -3.07701 3.14155 -0.01060 0.24392 -2.93923 3.10334 -0.07982 1.12082 -3.05007 -0.95383 -2.95951 -0.84722 1.24902 -0.91271 1.19958 -2.98737 -2.89400 -0.77204 1.32626 1.19132 -2.96991 -0.87160 -0.85590 1.26606 -2.91883 -0.00001 -0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00002 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -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 -0.00002 0.00002 -0.00000 0.00000 0.00001 -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 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00001 -0.00002 0.00005 0.00001 0.00005 0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00014 -0.00002 -0.00002 0.00005 0.00003 0.00002 -0.00000 0.00001 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00009 0.00006 0.00008 0.00002 0.00002 0.00011 0.00007 0.00003 0.00041 0.00040 0.00034 -0.00006 0.00003 0.00004 0.00003 -0.00001 -0.00004 -0.00002 -0.00001 0.00008 -0.00006 0.00002 -0.00002 0.00006 -0.00001 0.00005 -0.00001 -0.00003 -0.00006 0.00002 -0.00001 0.00004 -0.00002 -0.00002 -0.00001 0.00001 0.00003 0.00000 -0.00001 -0.00001 -0.00002 -0.00005 0.00007 -0.00001 -0.00001 0.00003 -0.00001 -0.00002 0.00008 0.00006 -0.00005 0.00027 0.00006 0.00004 0.00009 -0.00015 0.00006 0.00016 0.00014 0.00014 0.00004 0.00001 0.00002 -0.00026 -0.00025 -0.00026 -0.00015 -0.00014 -0.00014 -0.00011 -0.00012 -0.00012 -0.00026 -0.00027 -0.00027 -0.00212 -0.00180 0.00124 0.00156 -0.00278 -0.00257 0.00194 0.00215 0.00007 -0.00000 -0.00005 0.00009 0.00002 -0.00002 0.00006 -0.00001 -0.00006 -0.00019 -0.00017 -0.00027 -0.00016 -0.00014 -0.00025 -0.00014 -0.00013 -0.00023 -0.00005 0.00001 -0.00002 0.00005 0.00001 0.00005 0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00014 -0.00002 -0.00002 0.00005 0.00003 0.00002 -0.00000 0.00001 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00009 0.00006 0.00008 0.00002 0.00002 0.00010 0.00007 0.00003 0.00040 0.00040 0.00034 -0.00006 0.00003 0.00004 0.00003 -0.00001 -0.00004 -0.00002 -0.00001 0.00008 -0.00006 0.00002 -0.00002 0.00006 -0.00001 0.00005 -0.00001 -0.00003 -0.00006 0.00002 -0.00001 0.00004 -0.00002 -0.00002 -0.00001 0.00001 0.00003 0.00000 -0.00001 -0.00001 -0.00002 -0.00005 0.00007 -0.00001 -0.00001 0.00003 -0.00001 -0.00002 0.00008 0.00006 -0.00005 0.00027 0.00006 0.00004 0.00009 -0.00015 0.00006 0.00016 0.00014 0.00014 0.00004 0.00001 0.00002 -0.00026 -0.00025 -0.00026 -0.00015 -0.00014 -0.00014 -0.00011 -0.00012 -0.00012 -0.00026 -0.00027 -0.00027 -0.00212 -0.00180 0.00124 0.00156 -0.00278 -0.00257 0.00194 0.00215 0.00007 -0.00000 -0.00005 0.00009 0.00002 -0.00002 0.00006 -0.00001 -0.00006 -0.00019 -0.00017 -0.00027 -0.00016 -0.00014 -0.00025 -0.00014 -0.00013 -0.00023 3.46066 3.42609 3.46605 3.42949 2.31189 2.31032 2.77789 2.75970 2.76199 2.55010 1.90776 1.91042 2.54954 1.90839 1.91140 2.89728 2.92482 2.06037 2.05840 2.06279 2.05854 2.06439 2.06407 2.08453 2.06722 2.06322 2.06660 2.08382 1.73932 1.73340 1.97201 2.01407 1.94195 2.14271 2.06903 2.06928 2.13026 2.05948 2.06072 1.95507 1.96404 1.85483 1.92598 1.87985 1.87913 1.99768 1.86910 1.82896 1.92950 1.94958 1.88234 2.00850 1.87207 1.81642 1.92701 1.94557 1.88736 1.91944 1.98428 1.90598 1.88644 1.88707 1.87792 1.93555 1.90293 1.98196 1.87506 1.88795 1.87660 2.14411 1.97558 2.16345 2.13634 1.97681 2.16927 1.35540 -0.78982 -2.78622 0.10179 -3.04991 1.21683 -0.93466 -2.93226 0.24632 -2.93573 -2.74010 1.36107 -0.69151 1.28099 -0.90102 -2.95360 0.90944 -1.20843 2.97754 -3.07541 1.08991 -1.00731 -0.86877 -2.92991 1.26141 3.13776 1.07663 -1.01524 0.07303 -3.07881 -3.14040 -0.00905 0.24114 -2.94180 3.10528 -0.07766 1.12089 -3.05008 -0.95388 -2.95942 -0.84720 1.24900 -0.91266 1.19956 -2.98742 -2.89419 -0.77221 1.32599 1.19116 -2.97005 -0.87185 -0.85604 1.26593 -2.91905 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000006 0.003049 0.000520 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -6.113212e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 428 A 414 A 414 652 428 63 63 1205.9903724496 29 29 29 1.00e+00 60 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 Grimme-D3 -0.0323221136 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 4.916704 0.000000 2.681431 3.919334 0.000000 5.463179 2.676926 4.195678 0.000000 3.277195 4.161700 4.443122 4.048725 0.000000 2.652303 6.065295 2.272023 5.963031 5.225123 0.000000 6.109184 2.654775 4.034476 2.274568 5.730454 6.132045 0.000000 2.833615 2.857599 3.320259 3.246335 1.469994 4.631096 4.510216 0.000000 1.831327 3.350563 2.893853 4.438736 2.490270 4.036037 5.127557 1.533151 0.000000 4.201112 1.834168 4.192861 2.893578 2.509944 5.917510 4.024694 1.547732 2.529087 0.000000 4.372244 4.681177 5.078709 3.699151 1.460362 5.806254 5.752202 2.443353 3.766185 3.159810 0.000000 4.116271 4.755495 5.630642 5.095999 1.461589 6.414878 6.742249 2.477910 3.135060 2.945982 2.411865 0.000000 1.813005 4.773380 1.223397 4.968260 4.241027 1.349459 5.168708 3.427947 2.784796 4.632109 4.972794 5.399324 0.000000 5.364669 1.814785 3.796422 1.222545 4.485202 5.857275 1.349228 3.343836 4.206781 2.781181 4.500049 5.448457 4.763713 0.000000 2.936000 2.937796 2.718367 2.611342 2.061001 4.079977 3.895658 1.090289 2.134517 2.146747 2.497539 3.365260 2.961795 2.828408 0.000000 2.390150 2.858409 2.523778 4.395296 3.427882 4.094391 4.587418 2.170198 1.089257 2.684656 4.582939 4.064682 2.772940 3.872433 2.529921 0.000000 2.359172 3.908463 3.918023 5.269435 2.734278 4.862701 6.009777 2.186262 1.091574 2.886009 4.165438 2.840672 3.697783 5.036604 3.055295 1.762662 0.000000 5.006581 2.395126 4.942342 2.594392 2.665303 6.602431 4.170574 2.181292 3.472162 1.089331 2.820864 3.042691 5.387397 2.843213 2.566326 3.734635 3.810112 0.000000 4.511301 2.351975 4.875936 3.937749 2.917756 6.536579 4.869359 2.197004 2.715334 1.092426 3.800998 2.827943 5.224806 3.710955 3.060155 2.863050 2.653140 1.766660 0.000000 4.255894 4.721677 4.554817 3.297024 2.101300 5.191270 5.302874 2.641058 3.915715 3.519795 1.092255 3.359433 4.484142 4.180978 2.223751 4.623763 4.552444 3.256693 4.359839 0.000000 5.221189 4.445750 5.627024 3.348847 2.154989 6.650148 5.521114 2.832013 4.305437 2.980145 1.103079 2.743313 5.721982 4.225210 2.927407 4.984748 4.666938 2.286291 3.615834 1.777042 0.000000 4.893075 5.747709 5.933896 4.729207 2.092891 6.347455 6.822838 3.374789 4.525700 4.146560 1.093919 2.634871 5.659367 5.582191 3.492668 5.447272 4.781604 3.780417 4.647948 1.770026 1.772874 0.000000 3.816737 4.807521 5.572599 5.649079 2.113469 6.340844 7.012712 2.685526 2.787803 3.140491 3.366956 1.091808 5.289656 5.788210 3.707359 3.675989 2.146863 3.544886 2.740591 4.195838 3.745117 3.639894 0.000000 4.621910 5.816345 6.383534 5.899128 2.091516 6.864914 7.679774 3.392962 3.990580 4.000016 2.664388 1.093592 5.999488 6.379474 4.147813 4.997155 3.660348 3.977345 3.910096 3.639266 3.109892 2.415779 1.761656 0.000000 5.019969 4.579136 6.203542 4.964057 2.154184 7.251925 6.655425 2.895330 3.763174 2.777968 2.708599 1.102703 6.154856 5.326631 3.771864 4.524945 3.477484 2.600534 2.530386 3.729353 2.577563 3.008668 1.777343 1.771453 0.000000 2.736188 6.813776 3.181474 6.686593 5.400995 1.009549 7.051945 5.048082 4.402131 6.450896 6.000933 6.505572 2.077186 6.676221 4.606897 4.640874 5.085857 7.117690 7.004053 5.443470 6.944153 6.384819 6.407218 6.812534 7.436558 0.000000 3.606956 6.407135 2.519073 6.129613 5.984184 1.010949 6.059412 5.301534 4.819011 6.481948 6.428452 7.246226 2.036357 5.990501 4.611374 4.737744 5.715216 7.123756 7.179190 5.698349 7.208095 7.011850 7.226507 7.727188 8.025320 1.736962 0.000000 6.197508 2.740541 4.007415 3.173483 6.219007 6.182686 1.009891 4.875870 5.215968 4.368849 6.438061 7.168075 5.207529 2.070191 4.361823 4.491532 6.055917 4.706830 5.072435 6.035203 6.267810 7.522607 7.294723 8.156032 7.113724 7.139637 6.082137 0.000000 6.632850 3.606655 4.425374 2.516354 6.245234 6.327842 1.011479 5.137484 5.838302 4.798611 6.075317 7.358568 5.528392 2.030743 4.373553 5.373026 6.782191 4.821402 5.720410 5.484410 5.850817 7.100105 7.720861 8.228366 7.297190 7.251176 6.127280 1.733118 0.000000 C7H15N3O2S2 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 0 222.22379999999987 AuxInfo=1/0/N:8;9;10;11;12;13;14;5;6;7;3;4;1;2;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29/rA:29nS0S0O0O0N0N0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.6435,-.1159,-.5166;-2.2151,-.3657,-1.228;1.0318,-2.2017,-.0246;-2.4512,-.3764,1.4385;.5593,2.1793,.5456;3.1383,-2.3572,.8125;-2.9792,-2.3255,.3917;.0562,.9705,-.1227;1.0343,.4503,-1.1826;-1.348,1.1753,-.7405;-.0337,2.3912,1.8631;.5204,3.4009,-.2559;2.1491,-1.7316,.1408;-2.5565,-1.0445,.4201;-.0308,.2074,.6512;.5996,-.388,-1.7255;1.2901,1.2233,-1.9097;-1.9964,1.7042,-.043;-1.2975,1.7554,-1.6648;.0668,1.4868,2.4674;-1.1021,2.6636,1.8297;.4983,3.2008,2.3712;.9683,3.2368,-1.238;1.1065,4.1756,.2462;-.4974,3.7984,-.4043;4.0366,-1.93,.9851;2.95,-3.2657,1.214;-2.893,-2.8998,-.4345;-3.1581,-2.7858,1.2744; 0.5637494 0.4239836 0.3010391 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 NBasis= 414 RedAO= T EigKep= 7.31D-06 NBF= 414 NBsUse= 414 1.00D-06 EigRej= -1.00D+00 NBFU= 414 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 428 428 428 428 428 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 1 1 -1387.18173315591 -1387.18173316 1 1.383541970095e+03 -5.687098926089e+03 1.710413543068e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7549372536 LenY= 7549188911 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= 29. Will process 30 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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. 8958 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=3729369929. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 85905 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 7549747200 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 2.46D-14 1.11D-09 XBig12= 1.45D+02 2.50D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 2.46D-14 1.11D-09 XBig12= 2.87D+01 7.73D-01. 87 vectors produced by pass 2 Test12= 2.46D-14 1.11D-09 XBig12= 4.54D-01 7.86D-02. 87 vectors produced by pass 3 Test12= 2.46D-14 1.11D-09 XBig12= 1.84D-03 3.65D-03. 87 vectors produced by pass 4 Test12= 2.46D-14 1.11D-09 XBig12= 3.99D-06 2.20D-04. 75 vectors produced by pass 5 Test12= 2.46D-14 1.11D-09 XBig12= 6.73D-09 6.60D-06. 26 vectors produced by pass 6 Test12= 2.46D-14 1.11D-09 XBig12= 9.15D-12 5.26D-07. 3 vectors produced by pass 7 Test12= 2.46D-14 1.11D-09 XBig12= 1.17D-14 3.28D-08. 1 vectors produced by pass 8 Test12= 2.46D-14 1.11D-09 XBig12= 2.05D-17 1.37D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 540 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 209.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 205.810 12.080 228.764 5.079 -11.296 193.780 224.201 18.872 246.728 7.518 -10.566 225.388 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT8611.600S 2024-08-23T01:40:02.000 -88.85692 -88.85537 -19.11294 -19.11182 -14.34327 -14.34325 -14.30415 -10.30864 -10.30805 -10.20559 -10.19938 -10.19784 -10.17926 -10.17642 -7.94362 -7.94202 -5.90732 -5.90575 -5.90344 -5.90177 -5.89789 -5.89635 -1.06240 -1.06126 -0.92285 -0.92239 -0.92182 -0.81398 -0.78763 -0.72624 -0.70072 -0.66773 -0.64417 -0.59807 -0.59158 -0.56675 -0.54321 -0.53838 -0.49356 -0.48483 -0.47713 -0.46577 -0.45576 -0.44394 -0.43584 -0.43447 -0.42685 -0.41547 -0.40460 -0.38819 -0.37801 -0.36858 -0.36190 -0.34744 -0.34430 -0.33910 -0.29362 -0.29192 -0.27992 -0.27899 -0.26017 -0.24595 -0.21200 -0.00455 -0.00171 0.00171 0.00574 0.00750 0.01993 0.02128 0.02507 0.03726 0.03957 0.04601 0.04646 0.05225 0.05414 0.06636 0.06834 0.07181 0.07519 0.07943 0.08218 0.08573 0.08793 0.09310 0.09903 0.10591 0.11024 0.11407 0.12212 0.12373 0.12683 0.13354 0.13750 0.14192 0.14752 0.15171 0.15559 0.15874 0.16074 0.16678 0.17312 0.17671 0.18308 0.18471 0.18855 0.19315 0.19457 0.20175 0.20477 0.20812 0.21125 0.21464 0.21980 0.22717 0.23228 0.23640 0.23845 0.24549 0.25352 0.25908 0.26015 0.26671 0.27395 0.27816 0.28207 0.28293 0.29056 0.29183 0.29605 0.29976 0.30466 0.30852 0.31343 0.31702 0.32016 0.32396 0.33204 0.33330 0.34530 0.35284 0.35540 0.36136 0.37427 0.38166 0.38587 0.39072 0.40083 0.40474 0.41326 0.41771 0.43751 0.44446 0.44660 0.46254 0.47437 0.49097 0.50949 0.52323 0.52929 0.53787 0.54884 0.56630 0.57202 0.57355 0.58709 0.59192 0.59983 0.61243 0.61569 0.63839 0.64956 0.65355 0.67323 0.67701 0.67930 0.68525 0.69130 0.69910 0.71011 0.71812 0.72551 0.73124 0.73908 0.74836 0.75543 0.76979 0.77596 0.78978 0.79098 0.80048 0.81081 0.82044 0.82541 0.83847 0.84239 0.84631 0.86795 0.87117 0.87416 0.88933 0.89624 0.90727 0.91688 0.92778 0.93324 0.94542 0.95080 0.96937 0.97472 0.99018 0.99829 1.00780 1.02686 1.05770 1.08022 1.08905 1.09907 1.12186 1.14043 1.15860 1.18006 1.18212 1.18834 1.21185 1.21740 1.23627 1.24515 1.26062 1.26651 1.27074 1.28820 1.29962 1.31192 1.34613 1.38309 1.39257 1.39918 1.40225 1.41498 1.47017 1.48318 1.49956 1.51140 1.53472 1.54677 1.55773 1.56326 1.57314 1.57622 1.59536 1.60870 1.62061 1.62888 1.63909 1.64929 1.66755 1.67473 1.67714 1.68996 1.70034 1.71073 1.72211 1.72649 1.73275 1.73486 1.74577 1.75346 1.76273 1.76835 1.77409 1.78642 1.80187 1.81837 1.82804 1.83789 1.85522 1.86560 1.87538 1.88319 1.91420 1.95704 1.97334 1.98660 2.00856 2.02578 2.03636 2.05801 2.07029 2.08623 2.09623 2.10626 2.12799 2.14646 2.16879 2.18045 2.19013 2.21470 2.23717 2.25205 2.28622 2.31751 2.33371 2.35267 2.36645 2.40093 2.42330 2.42870 2.44323 2.45209 2.47185 2.48430 2.52131 2.53789 2.54357 2.55219 2.56583 2.57350 2.58636 2.60115 2.62041 2.64919 2.66288 2.67198 2.69961 2.70833 2.72593 2.73258 2.75212 2.77069 2.78358 2.79402 2.80094 2.83928 2.84856 2.85245 2.85881 2.87311 2.89145 2.91291 2.91493 2.92980 2.94673 2.97096 3.01709 3.02623 3.02934 3.04357 3.09201 3.09357 3.11324 3.11593 3.13449 3.16160 3.23930 3.27532 3.34166 3.34580 3.36722 3.41942 3.42155 3.55781 3.57275 3.58597 3.61286 3.72424 3.75192 3.76677 3.78467 3.81250 3.83254 3.85013 3.85257 3.87013 3.91580 3.91860 4.06399 4.15511 4.29160 4.73892 4.73973 4.84155 4.84768 4.88034 4.90591 5.05888 5.08078 5.20016 5.20544 5.74064 5.74454 7.96063 7.98071 17.35056 17.36418 17.48145 17.48509 17.50972 17.52759 23.80690 23.81770 23.83276 23.87722 23.89005 23.95558 23.96788 35.55298 35.61176 35.61726 49.97362 49.97485 189.13321 189.16066 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 S S O O N N N C C C C C C C H H H H H H H H H H H H H H H 0.267096 0.135103 -0.380188 -0.362473 0.199257 -0.368434 -0.320761 -0.128792 -0.596213 -0.477355 -0.282133 -0.339758 -0.212978 -0.274391 0.162427 0.186637 0.209556 0.225454 0.215577 0.159002 0.135928 0.150973 0.161213 0.152963 0.139886 0.304594 0.321852 0.299934 0.316024 -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 S S O O N N N C C C C C C C 0.267096 0.135103 -0.380188 -0.362473 0.199257 0.258012 0.295198 0.033635 -0.200020 -0.036324 0.163770 0.114305 -0.212978 -0.274391 0.00000 8.17282983e-01 -5.94998238e-01 -2.18121118e-01 2.05809889e+02 1.20804249e+01 2.28764485e+02 5.07945550e+00 -1.12957539e+01 1.93780354e+02 -17.2892 -0.0022 -0.0019 -0.0014 4.1503 17.6468 32.9464 41.3071 50.9887 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.8611 40.4363 50.8153 58.5807 72.3407 82.9705 99.3553 137.7648 157.0980 193.6838 214.5913 231.6298 254.6277 266.0091 285.6753 290.6458 318.3018 357.3012 407.7648 420.5004 450.5116 463.1371 479.4141 486.4149 488.0501 496.8403 519.7345 670.0376 672.5820 681.0361 683.9491 716.5588 747.1172 758.4287 837.8594 921.3886 1008.9679 1028.0497 1063.3302 1082.7620 1097.8878 1103.0721 1120.5530 1177.8061 1181.7334 1202.7264 1268.3412 1275.6558 1280.7420 1291.3442 1308.0077 1311.6945 1376.4868 1418.1899 1444.0437 1449.0258 1455.5649 1474.5427 1479.8197 1488.9382 1499.6428 1512.6992 1608.7463 1610.2409 1678.1895 1683.6415 2939.2233 2944.3140 3049.4807 3053.9164 3067.8309 3075.8591 3092.0751 3097.6588 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-1386.995543 157.102 62.569 137.038 0.000 0.000 0.000 0.889 2.981 42.291 0.889 2.981 32.768 155.324 56.607 61.979 1 0.594 1.983 5.710 2 0.594 1.981 5.238 3 0.595 1.977 4.785 4 0.596 1.974 4.504 5 0.598 1.967 4.089 6 0.600 1.961 3.819 7 0.604 1.950 3.467 8 0.614 1.916 2.835 9 0.621 1.895 2.584 10 0.635 1.849 2.192 11 0.645 1.819 2.004 12 0.653 1.793 1.866 13 0.665 1.755 1.698 14 0.672 1.735 1.622 15 0.683 1.700 1.499 16 0.687 1.691 1.470 17 0.705 1.639 1.319 18 0.732 1.560 1.134 19 0.772 1.453 0.935 20 0.783 1.426 0.890 21 0.809 1.360 0.794 22 0.821 1.332 0.757 23 0.836 1.296 0.712 24 0.842 1.280 0.693 25 0.844 1.277 0.689 26 0.852 1.257 0.666 27 0.875 1.206 0.611 0.228341e-85 -85.641416 -197.196649 0.283345e+22 21.452315 49.395781 0.610427e+07 6.785633 15.624498 0.100000e+01 0.000000 0.000000 0.143464e+09 8.156743 18.781595 0.323548e+07 6.509939 14.989688 7 octanol ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0773 -1.5123 -0.5544 2.6287 -91.6346 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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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1387.1817332 4.618E-9 6.566E-6 0.2328288 0.2503572 -1386.9313759 -1386.9304317 -1386.9955431 6.3645034,-1.5187463,-4.8457571,-1.2809394,-6.3668333,8.7759955 C01 [X(C7H15N3O2S2)] 0.3748844 -0.9581999 0.1042388 -0.6819295 0.1672518 0.3701047 -0.0730823 -0.2052363 0.0552582 0.3388478 -0.1124458 -0.3098134 -0.3820065 -0.1185913 0.1717671 -0.1246239 -0.2081823 0.0255246 0.4126244 0.2009207 -0.7038815 -1.5131365 -0.5906142 0.0967587 -0.6480096 -1.3651156 -0.211931 0.1113514 -0.2701384 -0.6171711 -1.169971 0.0357209 -0.4823026 0.0562682 -0.5323525 0.258258 -0.3761986 0.3155407 -1.7615934 -0.915146 0.0670353 -0.0834524 -0.0060837 -0.946732 0.0007405 -0.1280871 0.0229407 -0.692879 -0.7115594 0.5152772 0.2919825 0.2981757 -1.3185001 -0.4802048 0.2009726 -0.599182 -1.0612501 -1.8350288 -0.1973491 0.0805166 -0.3129878 -0.6675836 -0.0267641 0.3259584 0.0223875 -0.5465438 0.5828438 -0.1589353 0.2751792 0.1152898 0.4549361 -0.0148455 0.4208145 -0.1098048 0.1525536 -0.0241245 -0.1348354 -0.1144978 -0.1179675 0.4245486 0.1264075 -0.200485 0.2135629 0.0980355 0.3900525 0.3064597 0.0169711 0.087078 -0.0491939 0.0336565 -0.1188192 0.1273267 0.0536835 0.1270593 0.0095811 0.0803836 -0.0525652 0.5785747 -0.1289044 0.155388 -0.1649853 0.5195467 0.511848 -0.0603505 -0.2137267 -0.0662936 0.4859702 0.1242655 -0.2833055 0.1457704 0.2688043 2.2397599 0.1497889 -0.7658019 0.4468972 1.9059155 0.767476 -0.7010168 0.9663805 1.1247033 2.4721153 0.1615798 0.0741816 0.1324181 0.3915207 -0.4118788 -0.3053281 -0.5719711 2.3342221 -0.0173213 0.0207068 0.0508654 -0.0101879 0.0690554 -0.0161934 0.0640038 -0.0162187 -0.02819 0.0139736 0.0134765 -0.0809031 0.0384509 -0.0078731 -0.0865093 -0.0682837 -0.037726 0.064686 0.0418448 -0.024111 0.12996 0.0397953 -0.0126101 -0.0285512 0.1089732 -0.0098639 0.0181067 -0.0263172 -0.0133616 -0.0405034 0.0098963 -0.0677412 0.0286185 -0.0794913 0.0099068 0.0843566 -0.0027954 -0.0418198 0.0750655 -0.058273 0.0909556 0.0135965 0.0461942 -0.0463042 -0.0318391 -0.0466206 0.0482971 0.15259 0.0805202 0.0456621 -0.0186431 0.0894191 -0.0077501 -0.0407819 0.0820099 -0.0047008 -0.0108078 0.0392868 -0.3303937 0.1003565 -0.0188498 -0.0692973 -0.0362432 -0.1501517 -0.0426701 -0.1598806 -0.0803892 0.0440958 -0.0112672 -0.1135897 0.0093131 0.0056714 0.0845244 0.0372141 -0.0313215 0.0360115 0.0077171 0.1151856 0.0284409 0.105893 -0.1223185 -0.1769645 -0.0500288 -0.049862 -0.0640256 0.0548341 -0.0570116 -0.1245612 -0.0543248 0.0314351 -0.0176826 -0.0075345 0.0602058 0.1483033 -0.2786556 -0.1432368 0.0966144 -0.0410338 0.0103045 0.2240649 -0.0119871 0.0776075 -0.0212407 0.394268 -0.0093826 0.0708493 -0.0299399 0.3399128 0.3143108 -0.0934938 -0.0098328 -0.0337187 0.2530439 -0.0766951 0.0297025 -0.0698131 0.3436307 0.3519813 0.0083706 0.0600751 0.0576001 0.385053 0.0585024 0.0958813 0.0542268 0.2297043 0.2343669 0.0096235 -0.0213217 0.0834572 0.404019 0.0141728 -0.0780195 0.0166296 0.273148 231.7850896|6.2797546|199.8418654|-11.6722591|7.9410111|196.7277737 0.000000252 0.000007127 0.000004043 -0.000006620 0.000004806 -0.000002433 0.000000631 0.000010677 0.000006710 -0.000005273 0.000009241 -0.000009840 0.000002498 -0.000001303 0.000007160 0.000000776 0.000001605 -0.000007150 -0.000008260 -0.000018684 -0.000007816 -0.000002974 0.000005126 -0.000000210 -0.000004355 -0.000021418 -0.000005758 0.000013316 0.000005769 0.000004590 -0.000003048 -0.000010066 -0.000005972 0.000001003 -0.000007015 -0.000003926 -0.000005085 -0.000002442 0.000013655 0.000011350 -0.000007652 0.000013018 0.000007673 0.000001102 -0.000003089 -0.000000552 0.000003735 -0.000000941 -0.000000994 0.000002107 0.000006465 -0.000001231 0.000000692 0.000003834 -0.000011776 0.000000428 -0.000003637 0.000001498 -0.000000335 -0.000005164 -0.000001172 -0.000000490 -0.000003289 -0.000000772 -0.000002445 -0.000008581 -0.000002591 -0.000002195 -0.000001117 -0.000005300 -0.000002275 -0.000002495 -0.000001154 0.000000582 -0.000002013 0.000011268 -0.000001032 0.000005780 0.000006641 -0.000001917 0.000001991 -0.000000404 0.000014553 0.000003807 0.000004656 0.000011720 0.000002379 222.22379999999987 AuxInfo=1/0/N:8;9;10;11;12;13;14;5;6;7;3;4;1;2;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29/rA:29nS0S0O0O0N0N0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6003,-2.6254,.3109;.9563,1.9228,1.3427;1.7945,-1.5582,-.2514;.8441,2.3943,-1.29;-2.3403,.0626,-.3871;1.3372,-3.5482,-1.2478;2.9309,2.3105,-.3889;-.999,.1779,.2032;-.68,-.994,1.1389;-.7874,1.5247,.936;-2.4806,.8094,-1.6342;-3.4511,.3362,.5225;1.0391,-2.4991,-.4531;1.5852,2.2316,-.3314;-.2949,.1395,-.6283;.2781,-.8387,1.6334;-1.4408,-1.1112,1.9128;-1.1758,2.3479,.3376;-1.2953,1.5379,1.9031;-1.6777,.5387,-2.3235;-2.4621,1.9041,-1.4997;-3.434,.5499,-2.1036;-3.3421,-.2276,1.4511;-4.3846,.0153,.0519;-3.5582,1.4034,.7788;.6797,-4.2885,-1.4449;2.2334,-3.5606,-1.7154;3.5184,2.0051,.3736;3.3599,2.4475,-1.2946; Gaussian 16 23-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 81 C1[X(C7H15N3O2S2)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) 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 0 222.22379999999987 AuxInfo=1/0/N:8;9;10;11;12;13;14;5;6;7;3;4;1;2;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29/rA:29nS0S0O0O0N0N0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6003,-2.6254,.3109;.9563,1.9228,1.3427;1.7945,-1.5582,-.2514;.8441,2.3943,-1.29;-2.3403,.0626,-.3871;1.3372,-3.5482,-1.2478;2.9309,2.3105,-.3889;-.999,.1779,.2032;-.68,-.994,1.1389;-.7874,1.5247,.936;-2.4806,.8094,-1.6342;-3.4511,.3362,.5225;1.0391,-2.4991,-.4531;1.5852,2.2316,-.3314;-.2949,.1395,-.6283;.2781,-.8387,1.6334;-1.4408,-1.1112,1.9128;-1.1758,2.3479,.3376;-1.2953,1.5379,1.9031;-1.6777,.5387,-2.3235;-2.4621,1.9041,-1.4997;-3.434,.5499,-2.1036;-3.3421,-.2276,1.4511;-4.3846,.0153,.0519;-3.5582,1.4034,.7788;.6797,-4.2885,-1.4449;2.2334,-3.5606,-1.7154;3.5184,2.0051,.3736;3.3599,2.4475,-1.2946; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=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 Cartap-hydrochloride CONF7 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 32 32 16 16 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 1.0078250 0 0 0 0 2 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 428 A 414 A 414 652 428 63 63 1205.9903724496 29 29 29 1.00e+00 60 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 Grimme-D3 -0.0323221136 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 4.916704 0.000000 2.681431 3.919334 0.000000 5.463179 2.676926 4.195678 0.000000 3.277195 4.161700 4.443122 4.048725 0.000000 2.652303 6.065295 2.272023 5.963031 5.225123 0.000000 6.109184 2.654775 4.034476 2.274568 5.730454 6.132045 0.000000 2.833615 2.857599 3.320259 3.246335 1.469994 4.631096 4.510216 0.000000 1.831327 3.350563 2.893853 4.438736 2.490270 4.036037 5.127557 1.533151 0.000000 4.201112 1.834168 4.192861 2.893578 2.509944 5.917510 4.024694 1.547732 2.529087 0.000000 4.372244 4.681177 5.078709 3.699151 1.460362 5.806254 5.752202 2.443353 3.766185 3.159810 0.000000 4.116271 4.755495 5.630642 5.095999 1.461589 6.414878 6.742249 2.477910 3.135060 2.945982 2.411865 0.000000 1.813005 4.773380 1.223397 4.968260 4.241027 1.349459 5.168708 3.427947 2.784796 4.632109 4.972794 5.399324 0.000000 5.364669 1.814785 3.796422 1.222545 4.485202 5.857275 1.349228 3.343836 4.206781 2.781181 4.500049 5.448457 4.763713 0.000000 2.936000 2.937796 2.718367 2.611342 2.061001 4.079977 3.895658 1.090289 2.134517 2.146747 2.497539 3.365260 2.961795 2.828408 0.000000 2.390150 2.858409 2.523778 4.395296 3.427882 4.094391 4.587418 2.170198 1.089257 2.684656 4.582939 4.064682 2.772940 3.872433 2.529921 0.000000 2.359172 3.908463 3.918023 5.269435 2.734278 4.862701 6.009777 2.186262 1.091574 2.886009 4.165438 2.840672 3.697783 5.036604 3.055295 1.762662 0.000000 5.006581 2.395126 4.942342 2.594392 2.665303 6.602431 4.170574 2.181292 3.472162 1.089331 2.820864 3.042691 5.387397 2.843213 2.566326 3.734635 3.810112 0.000000 4.511301 2.351975 4.875936 3.937749 2.917756 6.536579 4.869359 2.197004 2.715334 1.092426 3.800998 2.827943 5.224806 3.710955 3.060155 2.863050 2.653140 1.766660 0.000000 4.255894 4.721677 4.554817 3.297024 2.101300 5.191270 5.302874 2.641058 3.915715 3.519795 1.092255 3.359433 4.484142 4.180978 2.223751 4.623763 4.552444 3.256693 4.359839 0.000000 5.221189 4.445750 5.627024 3.348847 2.154989 6.650148 5.521114 2.832013 4.305437 2.980145 1.103079 2.743313 5.721982 4.225210 2.927407 4.984748 4.666938 2.286291 3.615834 1.777042 0.000000 4.893075 5.747709 5.933896 4.729207 2.092891 6.347455 6.822838 3.374789 4.525700 4.146560 1.093919 2.634871 5.659367 5.582191 3.492668 5.447272 4.781604 3.780417 4.647948 1.770026 1.772874 0.000000 3.816737 4.807521 5.572599 5.649079 2.113469 6.340844 7.012712 2.685526 2.787803 3.140491 3.366956 1.091808 5.289656 5.788210 3.707359 3.675989 2.146863 3.544886 2.740591 4.195838 3.745117 3.639894 0.000000 4.621910 5.816345 6.383534 5.899128 2.091516 6.864914 7.679774 3.392962 3.990580 4.000016 2.664388 1.093592 5.999488 6.379474 4.147813 4.997155 3.660348 3.977345 3.910096 3.639266 3.109892 2.415779 1.761656 0.000000 5.019969 4.579136 6.203542 4.964057 2.154184 7.251925 6.655425 2.895330 3.763174 2.777968 2.708599 1.102703 6.154856 5.326631 3.771864 4.524945 3.477484 2.600534 2.530386 3.729353 2.577563 3.008668 1.777343 1.771453 0.000000 2.736188 6.813776 3.181474 6.686593 5.400995 1.009549 7.051945 5.048082 4.402131 6.450896 6.000933 6.505572 2.077186 6.676221 4.606897 4.640874 5.085857 7.117690 7.004053 5.443470 6.944153 6.384819 6.407218 6.812534 7.436558 0.000000 3.606956 6.407135 2.519073 6.129613 5.984184 1.010949 6.059412 5.301534 4.819011 6.481948 6.428452 7.246226 2.036357 5.990501 4.611374 4.737744 5.715216 7.123756 7.179190 5.698349 7.208095 7.011850 7.226507 7.727188 8.025320 1.736962 0.000000 6.197508 2.740541 4.007415 3.173483 6.219007 6.182686 1.009891 4.875870 5.215968 4.368849 6.438061 7.168075 5.207529 2.070191 4.361823 4.491532 6.055917 4.706830 5.072435 6.035203 6.267810 7.522607 7.294723 8.156032 7.113724 7.139637 6.082137 0.000000 6.632850 3.606655 4.425374 2.516354 6.245234 6.327842 1.011479 5.137484 5.838302 4.798611 6.075317 7.358568 5.528392 2.030743 4.373553 5.373026 6.782191 4.821402 5.720410 5.484410 5.850817 7.100105 7.720861 8.228366 7.297190 7.251176 6.127280 1.733118 0.000000 C7H15N3O2S2 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 0 222.22379999999987 AuxInfo=1/0/N:8;9;10;11;12;13;14;5;6;7;3;4;1;2;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29/rA:29nS0S0O0O0N0N0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.6435,-.1159,-.5166;-2.2151,-.3657,-1.228;1.0318,-2.2017,-.0246;-2.4512,-.3764,1.4385;.5593,2.1793,.5456;3.1383,-2.3572,.8125;-2.9792,-2.3255,.3917;.0562,.9705,-.1227;1.0343,.4503,-1.1826;-1.348,1.1753,-.7405;-.0337,2.3912,1.8631;.5204,3.4009,-.2559;2.1491,-1.7316,.1408;-2.5565,-1.0445,.4201;-.0308,.2074,.6512;.5996,-.388,-1.7255;1.2901,1.2233,-1.9097;-1.9964,1.7042,-.043;-1.2975,1.7554,-1.6648;.0668,1.4868,2.4674;-1.1021,2.6636,1.8297;.4983,3.2008,2.3712;.9683,3.2368,-1.238;1.1065,4.1756,.2462;-.4974,3.7984,-.4043;4.0366,-1.93,.9851;2.95,-3.2657,1.214;-2.893,-2.8998,-.4345;-3.1581,-2.7858,1.2744; 0.5637494 0.4239836 0.3010391 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 NBasis= 414 RedAO= T EigKep= 7.31D-06 NBF= 414 NBsUse= 414 1.00D-06 EigRej= -1.00D+00 NBFU= 414 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 428 428 428 428 428 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 1 1 -1387.18173315592 -1387.18173316 1 1.383541969070e+03 -5.687098924029e+03 1.710413542033e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7549372536 LenY= 7549188911 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. PT118.600S 2024-08-23T01:40:18.000 -88.85692 -88.85537 -19.11294 -19.11182 -14.34327 -14.34325 -14.30415 -10.30864 -10.30805 -10.20559 -10.19938 -10.19784 -10.17926 -10.17642 -7.94362 -7.94202 -5.90732 -5.90575 -5.90344 -5.90177 -5.89789 -5.89635 -1.06240 -1.06126 -0.92285 -0.92239 -0.92182 -0.81398 -0.78763 -0.72624 -0.70072 -0.66773 -0.64417 -0.59807 -0.59158 -0.56675 -0.54321 -0.53838 -0.49356 -0.48483 -0.47713 -0.46577 -0.45576 -0.44394 -0.43584 -0.43447 -0.42685 -0.41547 -0.40460 -0.38819 -0.37801 -0.36858 -0.36190 -0.34744 -0.34430 -0.33910 -0.29362 -0.29192 -0.27992 -0.27899 -0.26017 -0.24595 -0.21200 -0.00455 -0.00171 0.00171 0.00574 0.00750 0.01993 0.02128 0.02507 0.03726 0.03957 0.04601 0.04646 0.05225 0.05414 0.06636 0.06834 0.07181 0.07519 0.07943 0.08218 0.08573 0.08793 0.09310 0.09903 0.10591 0.11024 0.11407 0.12212 0.12373 0.12683 0.13354 0.13750 0.14192 0.14752 0.15171 0.15559 0.15874 0.16074 0.16678 0.17312 0.17671 0.18308 0.18471 0.18855 0.19315 0.19457 0.20175 0.20477 0.20812 0.21125 0.21464 0.21980 0.22717 0.23228 0.23640 0.23845 0.24549 0.25352 0.25908 0.26015 0.26671 0.27395 0.27816 0.28207 0.28293 0.29056 0.29183 0.29605 0.29976 0.30466 0.30852 0.31343 0.31702 0.32016 0.32396 0.33204 0.33330 0.34530 0.35284 0.35540 0.36136 0.37427 0.38166 0.38587 0.39072 0.40083 0.40474 0.41326 0.41771 0.43751 0.44446 0.44660 0.46254 0.47437 0.49097 0.50949 0.52323 0.52929 0.53787 0.54884 0.56630 0.57202 0.57355 0.58709 0.59192 0.59983 0.61243 0.61569 0.63839 0.64956 0.65355 0.67323 0.67701 0.67930 0.68525 0.69130 0.69910 0.71011 0.71812 0.72551 0.73124 0.73908 0.74836 0.75543 0.76979 0.77596 0.78978 0.79098 0.80048 0.81081 0.82044 0.82541 0.83847 0.84239 0.84631 0.86795 0.87117 0.87416 0.88933 0.89624 0.90727 0.91688 0.92778 0.93324 0.94542 0.95080 0.96937 0.97472 0.99018 0.99829 1.00780 1.02686 1.05770 1.08022 1.08905 1.09907 1.12186 1.14043 1.15860 1.18006 1.18212 1.18834 1.21185 1.21740 1.23627 1.24515 1.26062 1.26651 1.27074 1.28820 1.29962 1.31192 1.34613 1.38309 1.39257 1.39918 1.40225 1.41498 1.47017 1.48318 1.49956 1.51140 1.53472 1.54677 1.55773 1.56326 1.57314 1.57622 1.59536 1.60870 1.62061 1.62888 1.63909 1.64929 1.66755 1.67473 1.67714 1.68996 1.70034 1.71073 1.72211 1.72649 1.73275 1.73486 1.74577 1.75346 1.76273 1.76835 1.77409 1.78642 1.80187 1.81837 1.82804 1.83789 1.85522 1.86560 1.87538 1.88319 1.91420 1.95704 1.97334 1.98660 2.00856 2.02578 2.03636 2.05801 2.07029 2.08623 2.09623 2.10626 2.12799 2.14646 2.16879 2.18045 2.19013 2.21470 2.23717 2.25205 2.28622 2.31751 2.33371 2.35267 2.36645 2.40093 2.42330 2.42870 2.44323 2.45209 2.47185 2.48430 2.52131 2.53789 2.54357 2.55219 2.56583 2.57350 2.58636 2.60115 2.62041 2.64919 2.66288 2.67198 2.69961 2.70833 2.72593 2.73258 2.75212 2.77069 2.78358 2.79402 2.80094 2.83928 2.84856 2.85245 2.85881 2.87311 2.89145 2.91291 2.91493 2.92980 2.94673 2.97096 3.01709 3.02623 3.02934 3.04357 3.09201 3.09357 3.11324 3.11593 3.13449 3.16160 3.23930 3.27532 3.34166 3.34580 3.36722 3.41942 3.42155 3.55781 3.57275 3.58597 3.61286 3.72424 3.75192 3.76677 3.78467 3.81250 3.83254 3.85013 3.85257 3.87013 3.91580 3.91860 4.06399 4.15511 4.29160 4.73892 4.73973 4.84155 4.84768 4.88034 4.90591 5.05888 5.08078 5.20016 5.20544 5.74064 5.74454 7.96063 7.98071 17.35056 17.36418 17.48145 17.48509 17.50972 17.52759 23.80690 23.81770 23.83276 23.87722 23.89005 23.95558 23.96788 35.55298 35.61176 35.61726 49.97362 49.97485 189.13321 189.16066 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 S S O O N N N C C C C C C C H H H H H H H H H H H H H H H 0.267096 0.135102 -0.380188 -0.362473 0.199258 -0.368434 -0.320760 -0.128793 -0.596212 -0.477355 -0.282133 -0.339758 -0.212979 -0.274392 0.162427 0.186637 0.209555 0.225454 0.215577 0.159002 0.135928 0.150973 0.161213 0.152963 0.139886 0.304594 0.321852 0.299934 0.316024 -0.00000 2.0773 -1.5123 -0.5544 2.6287 -91.6346 -80.0999 -100.4631 -0.4241 8.7492 -9.7264 -0.9020 10.6326 -9.7306 -0.4241 8.7492 -9.7264 57.8547 -52.2984 2.1098 -14.4424 -82.3151 27.3246 14.9104 -7.1884 22.7736 -15.2909 -2383.7430 -1719.2591 -679.9383 -81.7940 106.5794 50.9928 -78.7329 13.3867 -30.1662 -525.3187 -551.1387 -384.1875 -99.2014 35.5045 1.9485 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HUMANES ALCAMI 2024-08-23T00:00:00.000 0 Wavefunction Cartap-hydrochloride CONF7 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1387.1817332 RMSD=5.786e-09 Dipole=0.374884,-0.9582006,0.104239 Quadrupole=6.36451,-1.5187499,-4.8457601,-1.2809322,-6.3668371,8.7759975 PG=C01 [X(C7H15N3O2S2)] 0 -0.6002675225 -2.6254387628 0.310862352 0 0.9562555579 1.9228008812 1.3427202256 0 1.794485543 -1.5581768402 -0.2514396161 0 0.8440735142 2.3942760458 -1.2899699479 0 -2.3402657109 0.062553334 -0.3870698028 0 1.3371725123 -3.5481827262 -1.2478482539 0 2.9308613686 2.3105123037 -0.3888812053 0 -0.9989604702 0.1779225529 0.2032452087 0 -0.6799723391 -0.9939600461 1.1389218261 0 -0.7873783151 1.524684535 0.9360063596 0 -2.4805733158 0.809357725 -1.6341683996 0 -3.4511091432 0.3362482748 0.5225231644 0 1.0390561942 -2.4991120897 -0.453104162 0 1.5851701836 2.231627629 -0.3313579513 0 -0.2948802201 0.1394743006 -0.6283336283 0 0.2781085905 -0.8387468096 1.6333624233 0 -1.4407985887 -1.1112044307 1.9128280792 0 -1.17578695 2.3478821121 0.3375690446 0 -1.2953391146 1.5379270534 1.9030613482 0 -1.6776784103 0.5387451958 -2.3234794212 0 -2.462051348 1.9040568277 -1.4997300515 0 -3.433961468 0.5498805597 -2.1036174789 0 -3.3421390653 -0.227622647 1.4510814896 0 -4.3846434189 0.015301655 0.0519378768 0 -3.5582393593 1.4034020264 0.778766831 0 0.6796832503 -4.288499937 -1.4448930245 0 2.2334056623 -3.560629567 -1.7154268208 0 3.5184045629 2.0050799368 0.3736036409 0 3.3598601298 2.4474939422 -1.294578038 Gaussian 16 23-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 81 C1[X(C7H15N3O2S2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) 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 0 222.22379999999987 AuxInfo=1/0/N:8;9;10;11;12;13;14;5;6;7;3;4;1;2;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29/rA:29nS0S0O0O0N0N0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6003,-2.6254,.3109;.9563,1.9228,1.3427;1.7945,-1.5582,-.2514;.8441,2.3943,-1.29;-2.3403,.0626,-.3871;1.3372,-3.5482,-1.2478;2.9309,2.3105,-.3889;-.999,.1779,.2032;-.68,-.994,1.1389;-.7874,1.5247,.936;-2.4806,.8094,-1.6342;-3.4511,.3362,.5225;1.0391,-2.4991,-.4531;1.5852,2.2316,-.3314;-.2949,.1395,-.6283;.2781,-.8387,1.6334;-1.4408,-1.1112,1.9128;-1.1758,2.3479,.3376;-1.2953,1.5379,1.9031;-1.6777,.5387,-2.3235;-2.4621,1.9041,-1.4997;-3.434,.5499,-2.1036;-3.3421,-.2276,1.4511;-4.3846,.0153,.0519;-3.5582,1.4034,.7788;.6797,-4.2885,-1.4449;2.2334,-3.5606,-1.7154;3.5184,2.0051,.3736;3.3599,2.4475,-1.2946; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=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=2,108=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 Cartap-hydrochloride CONF7 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 32 32 16 16 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 1.0078250 0 0 0 0 2 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 428 A 414 A 414 652 428 63 63 1205.9903724496 29 29 29 1.00e+00 60 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 Grimme-D3 -0.0323221136 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 4.916704 0.000000 2.681431 3.919334 0.000000 5.463179 2.676926 4.195678 0.000000 3.277195 4.161700 4.443122 4.048725 0.000000 2.652303 6.065295 2.272023 5.963031 5.225123 0.000000 6.109184 2.654775 4.034476 2.274568 5.730454 6.132045 0.000000 2.833615 2.857599 3.320259 3.246335 1.469994 4.631096 4.510216 0.000000 1.831327 3.350563 2.893853 4.438736 2.490270 4.036037 5.127557 1.533151 0.000000 4.201112 1.834168 4.192861 2.893578 2.509944 5.917510 4.024694 1.547732 2.529087 0.000000 4.372244 4.681177 5.078709 3.699151 1.460362 5.806254 5.752202 2.443353 3.766185 3.159810 0.000000 4.116271 4.755495 5.630642 5.095999 1.461589 6.414878 6.742249 2.477910 3.135060 2.945982 2.411865 0.000000 1.813005 4.773380 1.223397 4.968260 4.241027 1.349459 5.168708 3.427947 2.784796 4.632109 4.972794 5.399324 0.000000 5.364669 1.814785 3.796422 1.222545 4.485202 5.857275 1.349228 3.343836 4.206781 2.781181 4.500049 5.448457 4.763713 0.000000 2.936000 2.937796 2.718367 2.611342 2.061001 4.079977 3.895658 1.090289 2.134517 2.146747 2.497539 3.365260 2.961795 2.828408 0.000000 2.390150 2.858409 2.523778 4.395296 3.427882 4.094391 4.587418 2.170198 1.089257 2.684656 4.582939 4.064682 2.772940 3.872433 2.529921 0.000000 2.359172 3.908463 3.918023 5.269435 2.734278 4.862701 6.009777 2.186262 1.091574 2.886009 4.165438 2.840672 3.697783 5.036604 3.055295 1.762662 0.000000 5.006581 2.395126 4.942342 2.594392 2.665303 6.602431 4.170574 2.181292 3.472162 1.089331 2.820864 3.042691 5.387397 2.843213 2.566326 3.734635 3.810112 0.000000 4.511301 2.351975 4.875936 3.937749 2.917756 6.536579 4.869359 2.197004 2.715334 1.092426 3.800998 2.827943 5.224806 3.710955 3.060155 2.863050 2.653140 1.766660 0.000000 4.255894 4.721677 4.554817 3.297024 2.101300 5.191270 5.302874 2.641058 3.915715 3.519795 1.092255 3.359433 4.484142 4.180978 2.223751 4.623763 4.552444 3.256693 4.359839 0.000000 5.221189 4.445750 5.627024 3.348847 2.154989 6.650148 5.521114 2.832013 4.305437 2.980145 1.103079 2.743313 5.721982 4.225210 2.927407 4.984748 4.666938 2.286291 3.615834 1.777042 0.000000 4.893075 5.747709 5.933896 4.729207 2.092891 6.347455 6.822838 3.374789 4.525700 4.146560 1.093919 2.634871 5.659367 5.582191 3.492668 5.447272 4.781604 3.780417 4.647948 1.770026 1.772874 0.000000 3.816737 4.807521 5.572599 5.649079 2.113469 6.340844 7.012712 2.685526 2.787803 3.140491 3.366956 1.091808 5.289656 5.788210 3.707359 3.675989 2.146863 3.544886 2.740591 4.195838 3.745117 3.639894 0.000000 4.621910 5.816345 6.383534 5.899128 2.091516 6.864914 7.679774 3.392962 3.990580 4.000016 2.664388 1.093592 5.999488 6.379474 4.147813 4.997155 3.660348 3.977345 3.910096 3.639266 3.109892 2.415779 1.761656 0.000000 5.019969 4.579136 6.203542 4.964057 2.154184 7.251925 6.655425 2.895330 3.763174 2.777968 2.708599 1.102703 6.154856 5.326631 3.771864 4.524945 3.477484 2.600534 2.530386 3.729353 2.577563 3.008668 1.777343 1.771453 0.000000 2.736188 6.813776 3.181474 6.686593 5.400995 1.009549 7.051945 5.048082 4.402131 6.450896 6.000933 6.505572 2.077186 6.676221 4.606897 4.640874 5.085857 7.117690 7.004053 5.443470 6.944153 6.384819 6.407218 6.812534 7.436558 0.000000 3.606956 6.407135 2.519073 6.129613 5.984184 1.010949 6.059412 5.301534 4.819011 6.481948 6.428452 7.246226 2.036357 5.990501 4.611374 4.737744 5.715216 7.123756 7.179190 5.698349 7.208095 7.011850 7.226507 7.727188 8.025320 1.736962 0.000000 6.197508 2.740541 4.007415 3.173483 6.219007 6.182686 1.009891 4.875870 5.215968 4.368849 6.438061 7.168075 5.207529 2.070191 4.361823 4.491532 6.055917 4.706830 5.072435 6.035203 6.267810 7.522607 7.294723 8.156032 7.113724 7.139637 6.082137 0.000000 6.632850 3.606655 4.425374 2.516354 6.245234 6.327842 1.011479 5.137484 5.838302 4.798611 6.075317 7.358568 5.528392 2.030743 4.373553 5.373026 6.782191 4.821402 5.720410 5.484410 5.850817 7.100105 7.720861 8.228366 7.297190 7.251176 6.127280 1.733118 0.000000 C7H15N3O2S2 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 0 222.22379999999987 AuxInfo=1/0/N:8;9;10;11;12;13;14;5;6;7;3;4;1;2;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29/rA:29nS0S0O0O0N0N0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.6435,-.1159,-.5166;-2.2151,-.3657,-1.228;1.0318,-2.2017,-.0246;-2.4512,-.3764,1.4385;.5593,2.1793,.5456;3.1383,-2.3572,.8125;-2.9792,-2.3255,.3917;.0562,.9705,-.1227;1.0343,.4503,-1.1826;-1.348,1.1753,-.7405;-.0337,2.3912,1.8631;.5204,3.4009,-.2559;2.1491,-1.7316,.1408;-2.5565,-1.0445,.4201;-.0308,.2074,.6512;.5996,-.388,-1.7255;1.2901,1.2233,-1.9097;-1.9964,1.7042,-.043;-1.2975,1.7554,-1.6648;.0668,1.4868,2.4674;-1.1021,2.6636,1.8297;.4983,3.2008,2.3712;.9683,3.2368,-1.238;1.1065,4.1756,.2462;-.4974,3.7984,-.4043;4.0366,-1.93,.9851;2.95,-3.2657,1.214;-2.893,-2.8998,-.4345;-3.1581,-2.7858,1.2744; 0.5637494 0.4239836 0.3010391 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 NBasis= 414 RedAO= T EigKep= 7.31D-06 NBF= 414 NBsUse= 414 1.00D-06 EigRej= -1.00D+00 NBFU= 414 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 428 428 428 428 428 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 1 1 -1387.18173315592 -1387.18173316 1 1.383541969070e+03 -5.687098924029e+03 1.710413542033e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7549372536 LenY= 7549188911 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 4.8922 253.43 0.0189 0.000 63 64 0.62465 63 65 0.28298 63 68 -0.11784 -1387.00194746 2 Singlet-A 5.0418 245.91 0.0129 0.000 63 64 -0.28697 63 65 0.60686 63 66 0.15499 63 68 -0.10710 3 Singlet-A 5.1689 239.86 0.0050 0.000 63 64 0.10182 63 66 0.63370 63 67 -0.17686 63 68 0.21042 4 Singlet-A 5.3169 233.19 0.0035 0.000 63 65 -0.13172 63 66 0.17833 63 67 0.65849 5 Singlet-A 5.3493 231.78 0.0080 0.000 63 65 0.15550 63 66 -0.17578 63 67 0.13303 63 68 0.63134 6 Singlet-A 5.5269 224.33 0.0019 0.000 61 64 -0.15856 62 64 -0.19976 62 65 -0.14669 63 69 0.53533 63 70 -0.28444 7 Singlet-A 5.5973 221.51 0.0505 0.000 62 65 -0.13811 63 69 0.30176 63 70 0.58425 8 Singlet-A 5.6397 219.84 0.0147 0.000 61 65 -0.11605 62 65 0.47580 62 66 0.29568 62 69 0.11838 62 70 0.11986 62 71 0.14734 63 69 0.23672 9 Singlet-A 5.7213 216.71 0.0297 0.000 60 64 0.17120 61 64 0.28162 62 64 0.44868 63 69 0.18806 63 70 -0.16512 63 71 -0.26853 10 Singlet-A 5.7306 216.35 0.0109 0.000 61 64 0.12092 62 64 0.20326 63 70 -0.11843 63 71 0.61729 PT4505S 2024-08-23T01:49:44.000 -88.85692 -88.85537 -19.11294 -19.11182 -14.34327 -14.34325 -14.30415 -10.30864 -10.30805 -10.20559 -10.19938 -10.19784 -10.17926 -10.17642 -7.94362 -7.94202 -5.90732 -5.90575 -5.90344 -5.90177 -5.89789 -5.89635 -1.06240 -1.06126 -0.92285 -0.92239 -0.92182 -0.81398 -0.78763 -0.72624 -0.70072 -0.66773 -0.64417 -0.59807 -0.59158 -0.56675 -0.54321 -0.53838 -0.49356 -0.48483 -0.47713 -0.46577 -0.45576 -0.44394 -0.43584 -0.43447 -0.42685 -0.41547 -0.40460 -0.38819 -0.37801 -0.36858 -0.36190 -0.34744 -0.34430 -0.33910 -0.29362 -0.29192 -0.27992 -0.27899 -0.26017 -0.24595 -0.21200 -0.00455 -0.00171 0.00171 0.00574 0.00750 0.01993 0.02128 0.02507 0.03726 0.03957 0.04601 0.04646 0.05225 0.05414 0.06636 0.06834 0.07181 0.07519 0.07943 0.08218 0.08573 0.08793 0.09310 0.09903 0.10591 0.11024 0.11407 0.12212 0.12373 0.12683 0.13354 0.13750 0.14192 0.14752 0.15171 0.15559 0.15874 0.16074 0.16678 0.17312 0.17671 0.18308 0.18471 0.18855 0.19315 0.19457 0.20175 0.20477 0.20812 0.21125 0.21464 0.21980 0.22717 0.23228 0.23640 0.23845 0.24549 0.25352 0.25908 0.26015 0.26671 0.27395 0.27816 0.28207 0.28293 0.29056 0.29183 0.29605 0.29976 0.30466 0.30852 0.31343 0.31702 0.32016 0.32396 0.33204 0.33330 0.34530 0.35284 0.35540 0.36136 0.37427 0.38166 0.38587 0.39072 0.40083 0.40474 0.41326 0.41771 0.43751 0.44446 0.44660 0.46254 0.47437 0.49097 0.50949 0.52323 0.52929 0.53787 0.54884 0.56630 0.57202 0.57355 0.58709 0.59192 0.59983 0.61243 0.61569 0.63839 0.64956 0.65355 0.67323 0.67701 0.67930 0.68525 0.69130 0.69910 0.71011 0.71812 0.72551 0.73124 0.73908 0.74836 0.75543 0.76979 0.77596 0.78978 0.79098 0.80048 0.81081 0.82044 0.82541 0.83847 0.84239 0.84631 0.86795 0.87117 0.87416 0.88933 0.89624 0.90727 0.91688 0.92778 0.93324 0.94542 0.95080 0.96937 0.97472 0.99018 0.99829 1.00780 1.02686 1.05770 1.08022 1.08905 1.09907 1.12186 1.14043 1.15860 1.18006 1.18212 1.18834 1.21185 1.21740 1.23627 1.24515 1.26062 1.26651 1.27074 1.28820 1.29962 1.31192 1.34613 1.38309 1.39257 1.39918 1.40225 1.41498 1.47017 1.48318 1.49956 1.51140 1.53472 1.54677 1.55773 1.56326 1.57314 1.57622 1.59536 1.60870 1.62061 1.62888 1.63909 1.64929 1.66755 1.67473 1.67714 1.68996 1.70034 1.71073 1.72211 1.72649 1.73275 1.73486 1.74577 1.75346 1.76273 1.76835 1.77409 1.78642 1.80187 1.81837 1.82804 1.83789 1.85522 1.86560 1.87538 1.88319 1.91420 1.95704 1.97334 1.98660 2.00856 2.02578 2.03636 2.05801 2.07029 2.08623 2.09623 2.10626 2.12799 2.14646 2.16879 2.18045 2.19013 2.21470 2.23717 2.25205 2.28622 2.31751 2.33371 2.35267 2.36645 2.40093 2.42330 2.42870 2.44323 2.45209 2.47185 2.48430 2.52131 2.53789 2.54357 2.55219 2.56583 2.57350 2.58636 2.60115 2.62041 2.64919 2.66288 2.67198 2.69961 2.70833 2.72593 2.73258 2.75212 2.77069 2.78358 2.79402 2.80094 2.83928 2.84856 2.85245 2.85881 2.87311 2.89145 2.91291 2.91493 2.92980 2.94673 2.97096 3.01709 3.02623 3.02934 3.04357 3.09201 3.09357 3.11324 3.11593 3.13449 3.16160 3.23930 3.27532 3.34166 3.34580 3.36722 3.41942 3.42155 3.55781 3.57275 3.58597 3.61286 3.72424 3.75192 3.76677 3.78467 3.81250 3.83254 3.85013 3.85257 3.87013 3.91580 3.91860 4.06399 4.15511 4.29160 4.73892 4.73973 4.84155 4.84768 4.88034 4.90591 5.05888 5.08078 5.20016 5.20544 5.74064 5.74454 7.96063 7.98071 17.35056 17.36418 17.48145 17.48509 17.50972 17.52759 23.80690 23.81770 23.83276 23.87722 23.89005 23.95558 23.96788 35.55298 35.61176 35.61726 49.97362 49.97485 189.13321 189.16066 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 S S O O N N N C C C C C C C H H H H H H H H H H H H H H H 0.267096 0.135102 -0.380188 -0.362473 0.199258 -0.368434 -0.320760 -0.128793 -0.596212 -0.477355 -0.282133 -0.339758 -0.212979 -0.274392 0.162427 0.186637 0.209555 0.225454 0.215577 0.159002 0.135928 0.150973 0.161213 0.152963 0.139886 0.304594 0.321852 0.299934 0.316024 -0.00000 2.0773 -1.5123 -0.5544 2.6287 -91.6346 -80.0999 -100.4631 -0.4241 8.7492 -9.7264 -0.9020 10.6326 -9.7306 -0.4241 8.7492 -9.7264 57.8547 -52.2984 2.1098 -14.4424 -82.3151 27.3246 14.9104 -7.1884 22.7736 -15.2909 -2383.7430 -1719.2591 -679.9383 -81.7940 106.5794 50.9928 -78.7329 13.3867 -30.1662 -525.3187 -551.1387 -384.1875 -99.2014 35.5045 1.9485 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HUMANES ALCAMI 2024-08-23T00:00:00.000 0 Electronic spectrum Cartap-hydrochloride CONF7 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1387.1817332 RMSD=5.773e-09 PG=C01[X(C7H15N3O2S2)] 0 -0.6002675225 -2.6254387628 0.310862352 0 0.9562555579 1.9228008812 1.3427202256 0 1.794485543 -1.5581768402 -0.2514396161 0 0.8440735142 2.3942760458 -1.2899699479 0 -2.3402657109 0.062553334 -0.3870698028 0 1.3371725123 -3.5481827262 -1.2478482539 0 2.9308613686 2.3105123037 -0.3888812053 0 -0.9989604702 0.1779225529 0.2032452087 0 -0.6799723391 -0.9939600461 1.1389218261 0 -0.7873783151 1.524684535 0.9360063596 0 -2.4805733158 0.809357725 -1.6341683996 0 -3.4511091432 0.3362482748 0.5225231644 0 1.0390561942 -2.4991120897 -0.453104162 0 1.5851701836 2.231627629 -0.3313579513 0 -0.2948802201 0.1394743006 -0.6283336283 0 0.2781085905 -0.8387468096 1.6333624233 0 -1.4407985887 -1.1112044307 1.9128280792 0 -1.17578695 2.3478821121 0.3375690446 0 -1.2953391146 1.5379270534 1.9030613482 0 -1.6776784103 0.5387451958 -2.3234794212 0 -2.462051348 1.9040568277 -1.4997300515 0 -3.433961468 0.5498805597 -2.1036174789 0 -3.3421390653 -0.227622647 1.4510814896 0 -4.3846434189 0.015301655 0.0519378768 0 -3.5582393593 1.4034020264 0.778766831 0 0.6796832503 -4.288499937 -1.4448930245 0 2.2334056623 -3.560629567 -1.7154268208 0 3.5184045629 2.0050799368 0.3736036409 0 3.3598601298 2.4474939422 -1.294578038 Gaussian 16 23-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 81 C1[X(C7H15N3O2S2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) 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 0 222.22379999999987 AuxInfo=1/0/N:8;9;10;11;12;13;14;5;6;7;3;4;1;2;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29/rA:29nS0S0O0O0N0N0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6003,-2.6254,.3109;.9563,1.9228,1.3427;1.7945,-1.5582,-.2514;.8441,2.3943,-1.29;-2.3403,.0626,-.3871;1.3372,-3.5482,-1.2478;2.9309,2.3105,-.3889;-.999,.1779,.2032;-.68,-.994,1.1389;-.7874,1.5247,.936;-2.4806,.8094,-1.6342;-3.4511,.3362,.5225;1.0391,-2.4991,-.4531;1.5852,2.2316,-.3314;-.2949,.1395,-.6283;.2781,-.8387,1.6334;-1.4408,-1.1112,1.9128;-1.1758,2.3479,.3376;-1.2953,1.5379,1.9031;-1.6777,.5387,-2.3235;-2.4621,1.9041,-1.4997;-3.434,.5499,-2.1036;-3.3421,-.2276,1.4511;-4.3846,.0153,.0519;-3.5582,1.4034,.7788;.6797,-4.2885,-1.4449;2.2334,-3.5606,-1.7154;3.5184,2.0051,.3736;3.3599,2.4475,-1.2946; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=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 Cartap-hydrochloride CONF7 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 32 32 16 16 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 1.0078250 0 0 0 0 2 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 781 A 697 A 697 1005 781 63 63 1205.9903724496 29 29 29 1.00e+00 60 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 Grimme-D3 -0.0323221136 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 4.916704 0.000000 2.681431 3.919334 0.000000 5.463179 2.676926 4.195678 0.000000 3.277195 4.161700 4.443122 4.048725 0.000000 2.652303 6.065295 2.272023 5.963031 5.225123 0.000000 6.109184 2.654775 4.034476 2.274568 5.730454 6.132045 0.000000 2.833615 2.857599 3.320259 3.246335 1.469994 4.631096 4.510216 0.000000 1.831327 3.350563 2.893853 4.438736 2.490270 4.036037 5.127557 1.533151 0.000000 4.201112 1.834168 4.192861 2.893578 2.509944 5.917510 4.024694 1.547732 2.529087 0.000000 4.372244 4.681177 5.078709 3.699151 1.460362 5.806254 5.752202 2.443353 3.766185 3.159810 0.000000 4.116271 4.755495 5.630642 5.095999 1.461589 6.414878 6.742249 2.477910 3.135060 2.945982 2.411865 0.000000 1.813005 4.773380 1.223397 4.968260 4.241027 1.349459 5.168708 3.427947 2.784796 4.632109 4.972794 5.399324 0.000000 5.364669 1.814785 3.796422 1.222545 4.485202 5.857275 1.349228 3.343836 4.206781 2.781181 4.500049 5.448457 4.763713 0.000000 2.936000 2.937796 2.718367 2.611342 2.061001 4.079977 3.895658 1.090289 2.134517 2.146747 2.497539 3.365260 2.961795 2.828408 0.000000 2.390150 2.858409 2.523778 4.395296 3.427882 4.094391 4.587418 2.170198 1.089257 2.684656 4.582939 4.064682 2.772940 3.872433 2.529921 0.000000 2.359172 3.908463 3.918023 5.269435 2.734278 4.862701 6.009777 2.186262 1.091574 2.886009 4.165438 2.840672 3.697783 5.036604 3.055295 1.762662 0.000000 5.006581 2.395126 4.942342 2.594392 2.665303 6.602431 4.170574 2.181292 3.472162 1.089331 2.820864 3.042691 5.387397 2.843213 2.566326 3.734635 3.810112 0.000000 4.511301 2.351975 4.875936 3.937749 2.917756 6.536579 4.869359 2.197004 2.715334 1.092426 3.800998 2.827943 5.224806 3.710955 3.060155 2.863050 2.653140 1.766660 0.000000 4.255894 4.721677 4.554817 3.297024 2.101300 5.191270 5.302874 2.641058 3.915715 3.519795 1.092255 3.359433 4.484142 4.180978 2.223751 4.623763 4.552444 3.256693 4.359839 0.000000 5.221189 4.445750 5.627024 3.348847 2.154989 6.650148 5.521114 2.832013 4.305437 2.980145 1.103079 2.743313 5.721982 4.225210 2.927407 4.984748 4.666938 2.286291 3.615834 1.777042 0.000000 4.893075 5.747709 5.933896 4.729207 2.092891 6.347455 6.822838 3.374789 4.525700 4.146560 1.093919 2.634871 5.659367 5.582191 3.492668 5.447272 4.781604 3.780417 4.647948 1.770026 1.772874 0.000000 3.816737 4.807521 5.572599 5.649079 2.113469 6.340844 7.012712 2.685526 2.787803 3.140491 3.366956 1.091808 5.289656 5.788210 3.707359 3.675989 2.146863 3.544886 2.740591 4.195838 3.745117 3.639894 0.000000 4.621910 5.816345 6.383534 5.899128 2.091516 6.864914 7.679774 3.392962 3.990580 4.000016 2.664388 1.093592 5.999488 6.379474 4.147813 4.997155 3.660348 3.977345 3.910096 3.639266 3.109892 2.415779 1.761656 0.000000 5.019969 4.579136 6.203542 4.964057 2.154184 7.251925 6.655425 2.895330 3.763174 2.777968 2.708599 1.102703 6.154856 5.326631 3.771864 4.524945 3.477484 2.600534 2.530386 3.729353 2.577563 3.008668 1.777343 1.771453 0.000000 2.736188 6.813776 3.181474 6.686593 5.400995 1.009549 7.051945 5.048082 4.402131 6.450896 6.000933 6.505572 2.077186 6.676221 4.606897 4.640874 5.085857 7.117690 7.004053 5.443470 6.944153 6.384819 6.407218 6.812534 7.436558 0.000000 3.606956 6.407135 2.519073 6.129613 5.984184 1.010949 6.059412 5.301534 4.819011 6.481948 6.428452 7.246226 2.036357 5.990501 4.611374 4.737744 5.715216 7.123756 7.179190 5.698349 7.208095 7.011850 7.226507 7.727188 8.025320 1.736962 0.000000 6.197508 2.740541 4.007415 3.173483 6.219007 6.182686 1.009891 4.875870 5.215968 4.368849 6.438061 7.168075 5.207529 2.070191 4.361823 4.491532 6.055917 4.706830 5.072435 6.035203 6.267810 7.522607 7.294723 8.156032 7.113724 7.139637 6.082137 0.000000 6.632850 3.606655 4.425374 2.516354 6.245234 6.327842 1.011479 5.137484 5.838302 4.798611 6.075317 7.358568 5.528392 2.030743 4.373553 5.373026 6.782191 4.821402 5.720410 5.484410 5.850817 7.100105 7.720861 8.228366 7.297190 7.251176 6.127280 1.733118 0.000000 C7H15N3O2S2 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 0 222.22379999999987 AuxInfo=1/0/N:8;9;10;11;12;13;14;5;6;7;3;4;1;2;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29/rA:29nS0S0O0O0N0N0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.6435,-.1159,-.5166;-2.2151,-.3657,-1.228;1.0318,-2.2017,-.0246;-2.4512,-.3764,1.4385;.5593,2.1793,.5456;3.1383,-2.3572,.8125;-2.9792,-2.3255,.3917;.0562,.9705,-.1227;1.0343,.4503,-1.1826;-1.348,1.1753,-.7405;-.0337,2.3912,1.8631;.5204,3.4009,-.2559;2.1491,-1.7316,.1408;-2.5565,-1.0445,.4201;-.0308,.2074,.6512;.5996,-.388,-1.7255;1.2901,1.2233,-1.9097;-1.9964,1.7042,-.043;-1.2975,1.7554,-1.6648;.0668,1.4868,2.4674;-1.1021,2.6636,1.8297;.4983,3.2008,2.3712;.9683,3.2368,-1.238;1.1065,4.1756,.2462;-.4974,3.7984,-.4043;4.0366,-1.93,.9851;2.95,-3.2657,1.214;-2.893,-2.8998,-.4345;-3.1581,-2.7858,1.2744; 0.5637494 0.4239836 0.3010391 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 NBasis= 697 RedAO= T EigKep= 3.99D-06 NBF= 697 NBsUse= 697 1.00D-06 EigRej= -1.00D+00 NBFU= 697 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 781 781 781 781 781 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 1 1 -1387.18627572366 -1387.23208125481 -0.045805531148 -1387.23194932685 0.000131927952 -1387.23245676630 -0.000507439446 -1387.23246570551 -0.000008939204 -1387.23246935667 -0.000003651166 -1387.23246982655 -0.000000469880 -1387.23246984386 -0.000000017310 -1387.23246984476 -0.000000000902 -1387.23246984480 -0.000000000035 -1387.23246984493 -0.000000000128 -1387.23246984 11 1.383329538021e+03 -5.687193128285e+03 1.710669440649e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7548513700 LenY= 7547902958 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. PT3807.900S 2024-08-23T01:57:42.000 -88.85590 -88.85465 -19.11133 -19.11026 -14.34147 -14.34146 -14.30436 -10.30509 -10.30456 -10.20400 -10.19721 -10.19573 -10.17783 -10.17509 -7.94152 -7.94021 -5.90487 -5.90358 -5.90140 -5.90002 -5.89654 -5.89530 -1.05790 -1.05677 -0.92138 -0.91964 -0.91908 -0.81160 -0.78456 -0.72368 -0.69989 -0.66549 -0.64271 -0.59595 -0.58923 -0.56528 -0.54112 -0.53647 -0.49231 -0.48321 -0.47542 -0.46458 -0.45479 -0.44264 -0.43443 -0.43344 -0.42557 -0.41431 -0.40323 -0.38693 -0.37753 -0.36755 -0.36134 -0.34651 -0.34314 -0.33782 -0.29299 -0.29133 -0.27874 -0.27769 -0.25981 -0.24580 -0.21263 -0.00642 -0.00339 0.00037 0.00416 0.00617 0.01713 0.01940 0.02315 0.03504 0.03723 0.04423 0.04454 0.05034 0.05255 0.06417 0.06614 0.06987 0.07311 0.07709 0.07911 0.08363 0.08630 0.09045 0.09676 0.10365 0.10765 0.11176 0.11971 0.12022 0.12323 0.12955 0.13473 0.13874 0.14428 0.14796 0.15233 0.15447 0.15595 0.16265 0.16572 0.17317 0.17850 0.17917 0.18060 0.18654 0.18815 0.19335 0.19608 0.19908 0.20400 0.20616 0.21215 0.21526 0.22064 0.22726 0.22961 0.23294 0.23935 0.24870 0.24959 0.25328 0.25944 0.26435 0.26701 0.26868 0.27209 0.27405 0.27907 0.28348 0.28513 0.28945 0.29482 0.29957 0.30103 0.30644 0.31038 0.31520 0.31863 0.32712 0.33037 0.33157 0.33511 0.33896 0.34349 0.34736 0.35502 0.36297 0.36918 0.37113 0.37931 0.38137 0.38515 0.39208 0.39594 0.40849 0.41554 0.42236 0.43358 0.43577 0.44099 0.45196 0.46357 0.46559 0.47459 0.48057 0.48172 0.48903 0.48999 0.49669 0.50325 0.51417 0.51719 0.52149 0.52378 0.53253 0.53496 0.54465 0.55023 0.55969 0.56045 0.56468 0.56798 0.58235 0.58631 0.59336 0.60132 0.60486 0.61366 0.61610 0.61953 0.62659 0.63065 0.63909 0.64237 0.65866 0.66274 0.66734 0.67134 0.67826 0.68348 0.68950 0.69336 0.69870 0.70143 0.70454 0.71066 0.71764 0.72765 0.73356 0.73463 0.74364 0.74760 0.75735 0.76275 0.76657 0.77030 0.77504 0.78641 0.78980 0.79170 0.80293 0.80636 0.81284 0.82829 0.83576 0.83887 0.85382 0.85850 0.86842 0.87644 0.87997 0.88516 0.89805 0.90625 0.91524 0.92648 0.92971 0.93694 0.94218 0.94498 0.95955 0.96346 0.97643 0.99014 1.00839 1.01233 1.01442 1.01601 1.02270 1.02793 1.04389 1.04611 1.05443 1.06440 1.06829 1.07241 1.07693 1.07878 1.09138 1.09424 1.09813 1.10770 1.11134 1.12659 1.13297 1.13697 1.14219 1.14564 1.14970 1.15485 1.16223 1.17600 1.18286 1.19123 1.19593 1.20661 1.21108 1.21511 1.21764 1.22543 1.23408 1.24070 1.24571 1.25326 1.25909 1.26589 1.28171 1.29430 1.29695 1.30305 1.30444 1.32129 1.32281 1.33522 1.35077 1.35645 1.35997 1.36416 1.37897 1.38440 1.39044 1.39798 1.40381 1.40929 1.41729 1.42385 1.43461 1.43827 1.44867 1.45313 1.46805 1.47000 1.48026 1.48379 1.48612 1.49365 1.49805 1.49997 1.51302 1.52724 1.53088 1.54524 1.55163 1.55798 1.55998 1.56974 1.58010 1.59466 1.60678 1.62478 1.64015 1.65010 1.67144 1.67980 1.68419 1.71063 1.72425 1.73448 1.75074 1.75900 1.76782 1.77262 1.78540 1.79011 1.79608 1.80396 1.83904 1.84056 1.86247 1.87139 1.88749 1.90441 1.91354 1.93007 1.94262 1.94921 1.96208 1.97113 1.97873 1.98560 2.00993 2.02003 2.03042 2.03708 2.04185 2.05480 2.06494 2.07368 2.08519 2.10499 2.10571 2.13122 2.13911 2.14630 2.16638 2.18733 2.19077 2.20262 2.21954 2.22408 2.24604 2.24937 2.28384 2.28950 2.29637 2.31274 2.31702 2.33862 2.36025 2.37313 2.40143 2.42112 2.44297 2.44808 2.45743 2.46708 2.49076 2.49728 2.51288 2.52532 2.55162 2.56789 2.59971 2.62251 2.63541 2.67812 2.70351 2.75132 2.75623 2.77001 2.77918 2.79268 2.81594 2.82022 2.83721 2.86566 2.87156 2.89260 2.91732 2.93561 2.94851 2.95579 2.96270 2.97831 2.98962 3.00805 3.01043 3.03002 3.05875 3.06595 3.07314 3.08256 3.09568 3.10412 3.11006 3.11332 3.13140 3.13998 3.14424 3.15096 3.16628 3.16893 3.19256 3.19409 3.20506 3.21235 3.22300 3.23370 3.24368 3.25393 3.26498 3.27282 3.28020 3.28885 3.29811 3.32883 3.33496 3.34656 3.35347 3.38455 3.39630 3.41769 3.42149 3.43182 3.45532 3.48648 3.51103 3.51659 3.51935 3.54119 3.55091 3.55999 3.57937 3.59448 3.59949 3.60498 3.61977 3.63020 3.64975 3.68311 3.69098 3.70003 3.70840 3.72299 3.73415 3.76779 3.78054 3.80149 3.83526 3.84630 3.85519 3.89509 3.90803 3.92336 3.92694 3.93444 3.94976 3.96425 3.97943 3.98482 3.99219 4.00981 4.02247 4.03922 4.06692 4.09360 4.10321 4.10392 4.11580 4.12927 4.15182 4.16314 4.17510 4.18312 4.23628 4.26932 4.28275 4.28971 4.31217 4.33280 4.34341 4.35274 4.36312 4.36707 4.38854 4.40122 4.41531 4.43469 4.44992 4.47648 4.49073 4.49998 4.51243 4.52587 4.54017 4.55682 4.56630 4.58467 4.58690 4.60224 4.60585 4.62971 4.64423 4.64683 4.66541 4.67499 4.68325 4.70506 4.71385 4.74235 4.76180 4.77925 4.78757 4.79199 4.80235 4.81454 4.85549 4.88643 4.90679 4.93745 4.94328 4.95425 4.98348 4.98927 5.03513 5.05567 5.08830 5.10153 5.12602 5.13292 5.14937 5.15837 5.16442 5.21057 5.24307 5.26899 5.29689 5.32563 5.37868 5.39299 5.43378 5.49630 5.51184 5.54218 5.54538 5.56218 5.58639 5.60475 5.61496 5.64114 5.68601 5.74181 5.74800 5.79090 5.81620 5.82697 5.84035 5.85429 5.87905 5.89662 5.92376 5.99117 6.10896 6.12258 6.26954 6.28067 6.29282 6.30433 6.61374 6.61718 6.82573 6.83436 7.14575 7.14792 7.22414 7.23807 7.25427 7.28299 7.29584 7.30774 7.31615 7.33850 7.36971 7.41856 7.45027 7.45308 7.53058 7.56002 7.64271 7.70781 7.74887 7.76146 7.81760 7.87704 7.90995 7.96009 7.99454 7.99995 8.01607 8.02935 8.06561 8.08486 8.12714 8.15934 8.34815 8.38970 8.48595 8.53508 8.61031 10.20203 10.22042 10.48198 10.49366 10.63273 10.65037 10.69614 10.70101 10.79539 10.98382 10.98718 11.20792 11.20865 11.29408 11.35376 14.39656 14.40416 14.44010 14.44991 14.67192 14.67329 14.80138 14.80314 15.04473 15.05960 17.50464 17.52541 17.91296 17.91429 17.97262 17.99514 24.17250 24.34563 24.38100 24.38980 24.49643 25.05725 25.06884 36.05539 36.09371 36.09792 50.41284 50.41649 189.50088 189.51408 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 S S O O N N N C C C C C C C H H H H H H H H H H H H H H H -0.272150 -0.342565 -0.700038 -0.707406 -0.527359 -0.695168 -0.688736 0.557101 -0.409697 -0.249208 -0.178870 -0.232619 0.848928 0.851837 0.133857 0.185535 0.190045 0.176714 0.197028 0.160226 0.141185 0.143699 0.155083 0.148989 0.146462 0.248634 0.232788 0.250632 0.235072 -0.00000 2.0932 -1.4335 -0.5797 2.6023 -91.2660 -80.1456 -100.0739 -0.2502 8.7139 -9.5778 -0.7708 10.3496 -9.5787 -0.2502 8.7139 -9.5778 57.0716 -52.8393 1.7510 -14.2958 -81.2415 26.7948 14.6929 -7.4126 22.4616 -14.9990 -2374.5093 -1721.2764 -678.1863 -79.2008 104.8707 49.7969 -78.2147 13.3316 -30.0298 -524.2699 -548.4875 -384.7124 -98.1462 35.2941 1.6210 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HUMANES ALCAMI 2024-08-23T00:00:00.000 0 Single Point Cartap-hydrochloride CONF7 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1387.2324698 RMSD=3.393e-09 Dipole=0.344072,-0.9572328,0.1164765 Quadrupole=6.2551937,-1.4943254,-4.7608683,-1.1073052,-6.2349847,8.7020174 PG=C01 [X(C7H15N3O2S2)] 0 -0.6002675225 -2.6254387628 0.310862352 0 0.9562555579 1.9228008812 1.3427202256 0 1.794485543 -1.5581768402 -0.2514396161 0 0.8440735142 2.3942760458 -1.2899699479 0 -2.3402657109 0.062553334 -0.3870698028 0 1.3371725123 -3.5481827262 -1.2478482539 0 2.9308613686 2.3105123037 -0.3888812053 0 -0.9989604702 0.1779225529 0.2032452087 0 -0.6799723391 -0.9939600461 1.1389218261 0 -0.7873783151 1.524684535 0.9360063596 0 -2.4805733158 0.809357725 -1.6341683996 0 -3.4511091432 0.3362482748 0.5225231644 0 1.0390561942 -2.4991120897 -0.453104162 0 1.5851701836 2.231627629 -0.3313579513 0 -0.2948802201 0.1394743006 -0.6283336283 0 0.2781085905 -0.8387468096 1.6333624233 0 -1.4407985887 -1.1112044307 1.9128280792 0 -1.17578695 2.3478821121 0.3375690446 0 -1.2953391146 1.5379270534 1.9030613482 0 -1.6776784103 0.5387451958 -2.3234794212 0 -2.462051348 1.9040568277 -1.4997300515 0 -3.433961468 0.5498805597 -2.1036174789 0 -3.3421390653 -0.227622647 1.4510814896 0 -4.3846434189 0.015301655 0.0519378768 0 -3.5582393593 1.4034020264 0.778766831 0 0.6796832503 -4.288499937 -1.4448930245 0 2.2334056623 -3.560629567 -1.7154268208 0 3.5184045629 2.0050799368 0.3736036409 0 3.3598601298 2.4474939422 -1.294578038