Gaussian 16 GINC-DEPAZ15 ALCAMI Optimization CONF5 octanol EM64L-G16RevC.01 8-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 44 44 103 103 704 (5D, 7F) 6-311+G(d,p) 126 126 C1[X(C15H17N5O6S)] C1[X(C15H17N5O6S)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 378.2553999999998 0 1 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;8;9;10;11;12;2;3;4;5;6;7;1;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nS0O0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6005,-.2821,-1.4897;1.9689,-1.2164,-2.5306;1.5818,1.1427,-1.7717;2.55,2.688,1.0994;.4616,-2.7586,-.4571;.6754,1.4699,1.1484;-3.0984,2.3529,-.7938;.0546,-.6075,-.9766;-1.6378,-1.9658,-.069;-3.6949,-1.2646,.6697;-2.3053,.2493,-.4477;-4.4247,.9384,.2928;2.6604,-.5689,-.0954;2.777,.3798,.9221;3.4682,-1.695,-.1191;3.721,.1735,1.919;-.3181,-1.8328,-.5047;4.3899,-1.8967,.8973;4.5167,-.9637,1.9119;1.8718,1.562,1.0455;-2.5682,-.9544,.0517;-2.0418,-3.2954,.3912;-4.5896,-.2851,.7697;-3.2641,1.1473,-.3093;-5.8761,-.6026,1.4451;1.8074,3.8932,1.3093;-1.882,2.6702,-1.4723;-.6285,.1633,-.9518;3.3948,-2.4116,-.9244;3.8296,.8961,2.7172;5.0136,-2.78,.8829;5.2406,-1.1136,2.7016;-2.0886,-3.3396,1.478;-3.0165,-3.5472,-.0152;-1.3249,-4.0278,.0413;-5.7309,-1.3265,2.2447;-6.346,.2948,1.8403;-6.564,-1.0489,.7227;1.0717,4.0488,.5202;1.308,3.8847,2.2783;2.5364,4.698,1.2853;-1.9929,3.6989,-1.8043;-1.7275,2.0289,-2.3401;-1.0253,2.6013,-.8026; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6479594/Gau-867916.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6479594/" 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 CONF5 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 32 16 16 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 0 0 0 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 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 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 1 1 4 4 5 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 18 18 19 22 22 22 23 25 25 25 26 26 26 27 27 27 2 3 8 13 20 26 17 20 24 27 17 28 17 21 22 21 23 21 24 23 24 14 15 16 20 18 29 19 30 19 31 32 33 34 35 25 36 37 38 39 40 41 42 43 44 1.4464 1.4526 1.661 1.7747 1.3155 1.4311 1.2112 1.2044 1.3098 1.4285 1.3649 1.0302 1.3961 1.3796 1.4639 1.3219 1.3304 1.3295 1.3209 1.3235 1.3241 1.396 1.3861 1.3883 1.4941 1.3868 1.0805 1.3879 1.0822 1.3842 1.0814 1.0817 1.0887 1.0856 1.083 1.4873 1.0883 1.0874 1.0928 1.0901 1.0901 1.0861 1.0866 1.09 1.0896 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 2 2 2 3 3 8 20 24 1 1 17 17 17 21 21 21 23 1 1 14 13 13 16 13 13 18 14 14 19 5 5 8 15 15 19 16 16 18 4 4 6 9 9 10 9 9 9 33 33 34 10 10 12 7 7 11 23 23 23 36 36 37 4 4 4 39 39 40 7 7 7 42 42 43 1 1 1 1 1 1 4 7 8 8 8 9 9 9 10 11 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 3 8 13 8 13 13 26 27 17 28 28 21 22 22 23 24 24 14 15 15 16 20 20 18 29 29 19 30 30 8 9 9 19 31 31 18 32 32 6 14 14 10 11 11 33 34 35 34 35 35 12 25 25 11 12 12 36 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 119.8121 109.4413 107.9928 103.8954 108.5842 106.3477 117.3453 119.1936 122.4645 118.5532 118.8361 126.5176 116.4551 116.8841 115.8216 115.6333 114.7678 120.8458 117.7682 121.0539 118.6332 123.1813 118.0479 119.5362 120.7997 119.6614 120.5208 119.9095 119.5634 121.5985 121.5618 116.8377 120.0032 119.497 120.4959 120.234 119.5672 120.1979 125.0344 111.612 123.2574 116.3426 119.8332 123.8233 111.2571 109.9276 109.2726 109.0114 108.8724 108.446 124.7333 117.301 117.955 119.6827 115.1055 125.2115 111.1157 111.2653 109.3613 109.8483 107.3426 107.7685 111.357 111.1965 105.8124 109.5965 109.3435 109.4471 105.5732 111.6052 111.3175 109.1594 109.1356 109.9201 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 2 2 3 3 13 13 2 2 3 3 8 8 26 26 20 20 20 27 27 24 24 24 1 1 28 28 21 21 22 22 17 17 22 22 17 17 17 21 21 21 23 23 21 21 24 24 21 21 24 24 23 23 1 1 15 15 1 1 14 14 13 13 20 20 13 13 16 16 13 13 29 29 14 14 30 30 15 15 31 31 10 10 10 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 23 23 23 23 23 23 8 8 8 8 8 8 13 13 13 13 13 13 20 20 26 26 26 24 24 27 27 27 17 17 17 17 17 17 17 17 21 21 21 21 22 22 22 22 22 22 21 21 23 23 21 21 24 24 23 23 24 24 14 14 14 14 15 15 15 15 16 16 16 16 20 20 20 20 18 18 18 18 19 19 19 19 19 19 19 19 25 25 25 25 25 25 17 28 17 28 17 28 14 15 14 15 14 15 6 14 39 40 41 11 12 42 43 44 5 9 5 9 5 8 5 8 10 11 10 11 33 34 35 33 34 35 9 11 12 25 9 10 7 12 10 25 7 11 16 20 16 20 18 29 18 29 19 30 19 30 4 6 4 6 19 31 19 31 18 32 18 32 16 32 16 32 36 37 38 36 37 38 56.4093 -128.0394 -174.5088 1.0425 -60.0083 115.5431 163.714 -9.7376 32.3625 -141.0892 -78.9011 107.6472 0.6391 -175.8812 -59.2764 63.2644 -177.9869 0.3985 -179.4322 178.2409 59.7626 -63.4615 -1.2633 178.2263 -176.8026 2.687 172.8938 -6.596 -2.597 177.9132 -170.2549 10.0719 5.2188 -174.4544 103.478 -135.6691 -16.7674 -72.4597 48.3932 167.2949 -179.4189 0.2399 0.5087 179.298 178.6996 -0.9479 -178.7882 1.0241 -0.4514 -179.2335 179.454 -0.3659 -173.3647 10.9885 -0.1292 -175.776 174.6775 -4.7208 1.2401 -178.1581 -0.9617 179.9507 174.9105 -4.1771 -125.5985 57.8086 58.7308 -117.8621 -1.2638 179.4487 178.1414 -1.1461 0.9404 -179.4023 -179.9689 -0.3115 0.188 -179.4671 179.4684 -0.1868 33.7293 156.4715 -84.5909 -147.3971 -24.6549 94.2828 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 731 A 704 A 1122 731 2885.0575401090 44 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= 704 RedAO= T EigKep= 1.35D-06 NBF= 704 NBsUse= 702 1.00D-06 EigRej= 8.61D-07 NBFU= 702 Berny optimization. local minimum Step number 46 out of a maximum of 215 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00017 0.00060 0.00302 0.00391 0.00446 0.00660 0.00995 0.01102 0.01334 0.01502 0.01651 0.01718 0.02037 0.02185 0.02248 0.02256 0.02273 0.02276 0.02280 0.02368 0.02496 0.02695 0.02759 0.02868 0.02907 0.03245 0.04041 0.04885 0.05854 0.06444 0.06885 0.07242 0.07501 0.07690 0.10198 0.10262 0.10587 0.10634 0.10821 0.11052 0.13407 0.14362 0.14582 0.15660 0.15865 0.15903 0.15936 0.15991 0.15994 0.15998 0.16001 0.16005 0.16025 0.16047 0.16115 0.16186 0.16384 0.16524 0.16781 0.20124 0.21065 0.21995 0.22496 0.22943 0.23382 0.24322 0.24604 0.24747 0.24831 0.24953 0.25006 0.25030 0.25215 0.25628 0.26110 0.26267 0.26826 0.28710 0.30927 0.31687 0.33167 0.33956 0.34283 0.34449 0.34766 0.34794 0.34821 0.34950 0.35010 0.35091 0.35185 0.35231 0.35287 0.35342 0.35765 0.35787 0.35835 0.35999 0.36092 0.36292 0.39743 0.41107 0.41166 0.42729 0.43363 0.45793 0.46841 0.47654 0.47781 0.48340 0.48711 0.50218 0.52201 0.54977 0.55335 0.60513 0.60838 0.61539 0.63662 0.65733 0.68207 0.83559 0.96155 0.99956 1.02512 1.37208 -2.54053830e-10 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 2.75880 2.76933 3.18269 3.40463 2.51672 2.74381 2.30535 2.29254 2.50388 2.74282 2.60650 1.95382 2.66373 2.63206 2.79266 2.51819 2.53988 2.53410 2.50919 2.52198 2.52730 2.65358 2.62884 2.63692 2.83034 2.63320 2.04374 2.63406 2.04692 2.62880 2.04732 2.04806 2.06228 2.05339 2.05019 2.82427 2.06809 2.05815 2.06645 2.06080 2.06133 2.05508 2.05587 2.06181 2.05840 2.08372 1.90234 1.88624 1.80390 1.90447 1.87258 2.02987 2.06765 2.14376 2.03101 2.03891 2.20876 2.01947 2.04792 2.01759 2.01884 1.99972 2.11946 2.04238 2.11768 2.06515 2.15370 2.06186 2.08437 2.09392 2.10486 2.10565 2.07789 2.09952 2.13271 2.11768 2.03275 2.09441 2.08543 2.10329 2.09875 2.08644 2.09799 2.16994 1.95293 2.15919 2.03927 2.08095 2.16297 1.93045 1.90546 1.89274 1.90890 1.91171 1.91449 2.17942 2.03800 2.06572 2.08608 2.00952 2.18756 1.91101 1.93913 1.91720 1.90906 1.87038 1.91576 1.91836 1.92073 1.83555 1.92341 1.93114 1.93297 1.82744 1.92482 1.92495 1.92334 1.92872 1.93210 1.11362 -2.43289 -2.93620 -0.19953 -0.92483 1.81184 2.88283 -0.16794 0.59195 -2.45882 -1.35136 1.88106 0.00322 -3.08876 -1.07007 1.05135 3.13393 -0.00373 -3.13890 -3.13535 1.07914 -1.06025 -0.20879 2.94337 -2.94377 0.20840 2.93186 -0.22021 -0.07834 3.05278 -2.93699 0.20394 0.07132 -3.07094 1.70640 -2.47552 -0.39026 -1.31644 0.78483 2.87009 3.13678 -0.00411 -0.01174 3.14058 -3.12009 0.02079 3.12436 -0.02436 0.00887 3.13958 -3.13804 0.01041 -3.03176 0.18689 0.01509 -3.04944 3.05881 -0.07508 0.00794 -3.12595 -0.02643 3.13212 3.04222 -0.08242 -2.28020 0.91065 0.93832 -2.15403 -0.01994 3.13313 3.11390 -0.01621 0.01490 -3.12901 3.13932 -0.00459 0.00874 -3.13052 3.13874 -0.00053 1.08524 -3.08736 -0.96423 -2.04635 0.06424 2.18737 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 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0.00000 -0.00000 0.00003 0.00003 0.00003 0.00002 0.00002 0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00007 0.00007 0.00007 -0.00002 0.00000 0.00003 0.00003 0.00004 -0.00003 -0.00003 -0.00002 -0.00003 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00003 0.00001 0.00003 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00002 -0.00000 -0.00001 0.00001 0.00003 -0.00001 -0.00003 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00004 0.00004 0.00004 0.00005 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00007 0.00005 0.00006 0.00007 0.00004 0.00005 2.75881 2.76933 3.18269 3.40463 2.51672 2.74381 2.30535 2.29254 2.50388 2.74282 2.60650 1.95382 2.66373 2.63206 2.79266 2.51819 2.53988 2.53410 2.50919 2.52198 2.52730 2.65357 2.62884 2.63692 2.83034 2.63320 2.04374 2.63407 2.04692 2.62880 2.04732 2.04806 2.06228 2.05339 2.05019 2.82427 2.06809 2.05815 2.06644 2.06080 2.06133 2.05508 2.05587 2.06181 2.05840 2.08372 1.90234 1.88625 1.80389 1.90447 1.87257 2.02987 2.06764 2.14377 2.03101 2.03891 2.20876 2.01947 2.04792 2.01759 2.01884 1.99972 2.11945 2.04239 2.11768 2.06515 2.15370 2.06186 2.08437 2.09392 2.10486 2.10565 2.07789 2.09952 2.13271 2.11768 2.03274 2.09441 2.08543 2.10329 2.09875 2.08644 2.09799 2.16994 1.95293 2.15918 2.03927 2.08094 2.16297 1.93045 1.90545 1.89273 1.90890 1.91171 1.91449 2.17942 2.03801 2.06571 2.08607 2.00953 2.18756 1.91101 1.93913 1.91721 1.90905 1.87038 1.91576 1.91836 1.92073 1.83555 1.92340 1.93114 1.93297 1.82745 1.92482 1.92495 1.92334 1.92873 1.93210 1.11365 -2.43286 -2.93617 -0.19950 -0.92481 1.81186 2.88281 -0.16795 0.59193 -2.45884 -1.35137 1.88105 0.00322 -3.08876 -1.06999 1.05143 3.13400 -0.00374 -3.13889 -3.13532 1.07918 -1.06022 -0.20882 2.94334 -2.94379 0.20837 2.93184 -0.22022 -0.07835 3.05277 -2.93698 0.20397 0.07133 -3.07091 1.70639 -2.47553 -0.39027 -1.31644 0.78483 2.87009 3.13679 -0.00413 -0.01175 3.14057 -3.12008 0.02082 3.12435 -0.02439 0.00888 3.13959 -3.13804 0.01042 -3.03177 0.18688 0.01508 -3.04946 3.05881 -0.07508 0.00795 -3.12594 -0.02642 3.13213 3.04222 -0.08241 -2.28016 0.91069 0.93836 -2.15398 -0.01994 3.13313 3.11390 -0.01621 0.01490 -3.12901 3.13932 -0.00459 0.00874 -3.13052 3.13873 -0.00053 1.08531 -3.08731 -0.96417 -2.04628 0.06429 2.18742 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000001 0.000251 0.000053 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.726140e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 1 1 4 4 5 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 18 18 19 22 22 22 23 25 25 25 26 26 26 27 27 27 2 3 8 13 20 26 17 20 24 27 17 28 17 21 22 21 23 21 24 23 24 14 15 16 20 18 29 19 30 19 31 32 33 34 35 25 36 37 38 39 40 41 42 43 44 1.4599 1.4655 1.6842 1.8017 1.3318 1.452 1.2199 1.2132 1.325 1.4514 1.3793 1.0339 1.4096 1.3928 1.4778 1.3326 1.344 1.341 1.3278 1.3346 1.3374 1.4042 1.3911 1.3954 1.4978 1.3934 1.0815 1.3939 1.0832 1.3911 1.0834 1.0838 1.0913 1.0866 1.0849 1.4945 1.0944 1.0891 1.0935 1.0905 1.0908 1.0875 1.0879 1.0911 1.0893 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 2 2 2 3 3 8 20 24 1 1 17 17 17 21 21 21 23 1 1 14 13 13 16 13 13 18 14 14 19 5 5 8 15 15 19 16 16 18 4 4 6 9 9 10 9 9 9 33 33 34 10 10 12 7 7 11 23 23 23 36 36 37 4 4 4 39 39 40 7 7 7 42 42 43 1 1 1 1 1 1 4 7 8 8 8 9 9 9 10 11 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 3 8 13 8 13 13 26 27 17 28 28 21 22 22 23 24 24 14 15 15 16 20 20 18 29 29 19 30 30 8 9 9 19 31 31 18 32 32 6 14 14 10 11 11 33 34 35 34 35 35 12 25 25 11 12 12 36 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 119.3881 108.9958 108.0738 103.3556 109.1181 107.2907 116.3029 118.4674 122.8286 116.3683 116.8211 126.5525 115.7072 117.3371 115.5992 115.671 114.5754 121.436 117.0197 121.3339 118.3245 123.3981 118.1356 119.4259 119.9729 120.5998 120.6448 119.0541 120.2939 122.1951 121.3343 116.4678 120.0008 119.4866 120.5094 120.2494 119.5444 120.2061 124.3283 111.8944 123.7123 116.8413 119.2294 123.9292 110.6067 109.1745 108.4457 109.372 109.5328 109.6921 124.8714 116.769 118.3569 119.5235 115.1373 125.3381 109.4929 111.1039 109.8473 109.3813 107.1646 109.765 109.914 110.0496 105.1692 110.203 110.6462 110.7511 104.7049 110.284 110.2914 110.1994 110.5077 110.7011 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 2 2 3 3 13 13 2 2 3 3 8 8 26 26 20 20 20 27 27 24 24 24 1 1 28 28 21 21 22 22 17 17 22 22 17 17 17 21 21 21 23 23 21 21 24 24 21 21 24 24 23 23 1 1 15 15 1 1 14 14 13 13 20 20 13 13 16 16 13 13 29 29 14 14 30 30 15 15 31 31 10 10 10 12 12 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 23 23 23 23 23 8 8 8 8 8 8 13 13 13 13 13 13 20 20 26 26 26 24 24 27 27 27 17 17 17 17 17 17 17 17 21 21 21 21 22 22 22 22 22 22 21 21 23 23 21 21 24 24 23 23 24 24 14 14 14 14 15 15 15 15 16 16 16 16 20 20 20 20 18 18 18 18 19 19 19 19 19 19 19 19 25 25 25 25 25 17 28 17 28 17 28 14 15 14 15 14 15 6 14 39 40 41 11 12 42 43 44 5 9 5 9 5 8 5 8 10 11 10 11 33 34 35 33 34 35 9 11 12 25 9 10 7 12 10 25 7 11 16 20 16 20 18 29 18 29 19 30 19 30 4 6 4 6 19 31 19 31 18 32 18 32 16 32 16 32 36 37 38 36 37 63.806 -139.3942 -168.2319 -11.4321 -52.989 103.8108 165.1738 -9.6223 33.916 -140.8801 -77.4271 107.7768 0.1846 -176.973 -61.3103 60.2382 179.5609 -0.2136 -179.8455 -179.6424 61.8303 -60.7481 -11.963 168.6427 -168.6654 11.9403 167.9831 -12.6169 -4.4885 174.9115 -168.2771 11.6848 4.0862 -175.9519 97.7694 -141.8368 -22.3604 -75.4262 44.9676 164.444 179.7243 -0.2356 -0.6728 179.942 -178.768 1.1909 179.0127 -1.3957 0.5084 179.8846 -179.7964 0.5963 -173.7072 10.7079 0.8646 -174.7203 175.2568 -4.3019 0.4551 -179.1037 -1.5143 179.4575 174.3062 -4.722 -130.6456 52.1761 53.7617 -123.4166 -1.1425 179.5153 178.4135 -0.9288 0.8535 -179.279 179.8697 -0.2628 0.5009 -179.3658 179.8363 -0.0303 62.1798 -176.8925 -55.2462 -117.2469 3.6808 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0520890799 PCM SMD-Coulomb. 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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 378.2553999999998 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;8;9;10;11;12;2;3;4;5;6;7;1;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nS0O0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6939,-.4572,1.5728;-2.2096,-1.4958,2.4598;-1.5833,.9188,2.0646;-2.1954,2.9035,-.853;-.5955,-2.863,.204;-.4298,1.5137,-.7157;2.9336,2.2445,1.0436;-.1133,-.8431,1.1377;1.5233,-2.0357,-.0959;3.5489,-1.2006,-.8649;2.1975,.1344,.5352;4.2533,.9881,-.2716;-2.6818,-.4677,.0662;-2.6387,.5996,-.8453;-3.5706,-1.525,-.0994;-3.5269,.5874,-1.9215;.2073,-1.9665,.4044;-4.4299,-1.5316,-1.1963;-4.4108,-.4752,-2.1012;-1.6267,1.7016,-.7771;2.4499,-.9967,-.1394;1.8844,-3.296,-.7779;4.4231,-.18,-.8942;3.1155,1.0873,.4243;5.666,-.3812,-1.6994;-1.2943,4.042,-.8647;1.7234,2.4291,1.8233;.5592,-.0584,1.107;-3.5951,-2.3286,.624;-3.5099,1.4093,-2.6268;-5.117,-2.3584,-1.3305;-5.0848,-.472,-2.9499;1.7905,-3.1879,-1.8598;2.91,-3.5552,-.5293;1.2158,-4.0772,-.4321;5.3999,-.533,-2.75;6.331,.4772,-1.6153;6.1836,-1.2842,-1.3639;-.716,4.0674,.0595;-.6268,3.9818,-1.7252;-1.9392,4.9146,-.9375;1.8014,3.4394,2.2193;1.6854,1.7064,2.6397;.8452,2.336,1.1855; 0.2726966 0.1381722 0.1173878 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= 723 723 723 723 723 MxSgAt= 44 MxSgA2= 44. 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= 704 RedAO= T EigKep= 1.22D-06 NBF= 704 NBsUse= 702 1.00D-06 EigRej= 9.22D-07 NBFU= 702 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= 723 723 723 723 723 MxSgAt= 44 MxSgA2= 44. 1 -1.96628001e-01 7.22023919e-01 -2.30256174e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 16 8 8 8 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.002282072 -0.001968028 0.005873202 0.003818215 -0.008832166 -0.013495070 -0.001681785 0.014623600 -0.004419612 0.010850291 0.005602699 -0.000485047 0.010091839 -0.013738596 0.001374473 -0.016599445 0.000532207 0.001012223 -0.004639803 0.012169890 -0.002104367 -0.004663916 0.005911564 -0.003128121 -0.000589254 -0.002063233 -0.000214411 -0.003978788 -0.010555154 0.005296736 0.008822450 0.004117315 -0.006010122 -0.009134791 0.008877313 0.001315552 0.003124105 -0.000755764 0.000997815 -0.001237361 0.002230361 0.000962105 0.000954960 -0.004930445 -0.002927168 0.001779847 0.002125148 0.004501443 -0.003752663 0.002498190 0.000279012 0.002494093 -0.003895646 -0.000257335 0.002979651 -0.000309015 0.003652664 0.005833558 -0.009157550 -0.000124008 0.001428202 -0.001349191 -0.000171125 -0.001306446 -0.009276497 0.001639861 -0.007575885 -0.002178949 0.004300420 0.001100835 -0.003115608 0.001233054 -0.004001636 -0.000695318 0.002807524 -0.005056512 0.011751709 0.001400869 0.010417899 0.004188126 -0.005502298 -0.000410421 0.001482433 0.000997912 -0.001682229 0.000483018 -0.001104618 -0.000885400 0.001646206 -0.000022323 0.000828556 -0.001217198 -0.000082654 0.001018080 -0.000154873 0.001166160 -0.000073549 0.001027776 0.001709745 -0.001546031 0.000868370 -0.000355909 0.002183411 0.000466463 -0.000823478 0.001010050 -0.001431150 0.001126909 -0.000394477 0.001999695 0.000298646 -0.000851441 -0.000893383 -0.002043503 -0.000412393 -0.002187740 -0.001317526 -0.000442872 -0.002376955 0.001045917 0.001967768 0.000362039 -0.000140107 -0.001300949 0.001355236 0.000085614 -0.001087966 -0.001921246 -0.000333843 0.000320130 -0.001315652 0.001984791 0.016599445 0.004638281 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1705.57994194408 -1705.57994220625 -0.000000262175 -1705.57994220803 -0.000000001781 -1705.57994220862 -0.000000000591 -1705.57994220904 -0.000000000416 -1705.57994220871 0.000000000327 -1705.57994220874 -0.000000000032 -1705.57994220902 -0.000000000280 -1705.57994221 8 1.699962283034e+03 -9.782490067775e+03 3.486784567242e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414495161 LenY= 1413960069 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) PT514887.800S Mon Sep 9 18:06:12 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 S O O O O O O N N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.727550 -0.137241 -0.244417 -0.005603 -0.334857 -0.195943 -0.164584 -0.551237 -0.265537 -0.176064 -0.284036 -0.248359 0.051979 0.635056 -0.081676 -0.113387 0.225468 -0.422592 -0.327240 -0.769596 0.011521 -0.240744 0.132525 0.330698 -0.598092 -0.206994 -0.238009 0.522829 0.197502 0.177864 0.174855 0.175829 0.193605 0.184739 0.195772 0.176130 0.177590 0.193777 0.186800 0.187401 0.179647 0.188331 0.186775 0.191964 -0.00000 -89.09614 -19.18782 -19.18451 -19.14266 -19.14251 -19.13273 -19.12200 -14.38717 -14.36757 -14.33798 -14.32662 -14.32519 -10.34072 -10.32779 -10.32509 -10.31506 -10.27561 -10.23725 -10.22582 -10.22464 -10.22201 -10.20542 -10.20204 -10.20126 -10.19866 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4.14369 4.16264 4.28910 4.37601 4.42655 4.46505 4.52261 4.70672 4.78955 4.82825 4.95174 5.00504 5.01675 5.03094 5.06877 5.09491 5.09962 5.10545 5.14555 5.16722 5.18019 5.22691 5.26367 5.31385 5.32151 5.33609 5.36399 5.39267 5.61832 5.80126 5.83824 5.92198 8.21755 17.39095 17.43740 17.59291 23.57301 23.79344 23.83835 23.85566 23.87302 23.88112 23.91846 23.93948 23.94244 23.95108 23.96198 23.98280 24.05043 24.07194 24.16968 35.50574 35.57726 35.61404 35.70174 35.71942 49.88227 49.90119 49.93355 49.95638 50.00884 50.03041 189.33531 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 S O O O O O O N N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.493768 -0.137652 -0.248697 -0.032410 -0.327214 -0.212220 -0.173920 -0.417267 -0.222702 -0.161779 -0.235888 -0.237676 0.064736 0.642195 -0.045007 -0.142564 0.136522 -0.418284 -0.321250 -0.642774 -0.008351 -0.240578 0.107253 0.279705 -0.551857 -0.195435 -0.233620 0.483214 0.200071 0.181214 0.178325 0.178616 0.196511 0.186445 0.195921 0.186927 0.178577 0.182295 0.188768 0.192213 0.183356 0.190276 0.188691 0.191546 -0.00000 -8.39327232e-02 9.14190588e-01 -2.69569277e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2133 2.3236 -6.8518 7.2382 -147.4276 -153.3468 -164.3390 -13.1800 19.4785 4.2975 7.6102 1.6910 -9.3012 -13.1800 19.4785 4.2975 -61.5517 95.8494 -40.3730 -16.9000 -87.5051 -101.0486 17.9885 30.5115 -19.0470 0.0447 -7428.6924 -2932.7642 -1699.5237 -62.5965 96.3333 -179.7558 -2.6221 142.7436 25.9264 -1916.4176 -1474.2983 -817.6948 39.7624 68.8846 -22.0072 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1705.5799422 1.408E-9 1.605E-6 6.329128,1.391468,-7.720596,7.6129017,15.5288369,-2.5992959 C01 [X(C15H17N5O6S1)] 0.1134056 0.5427445 2.7932269 0.000000925 -0.000000413 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AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;8;9;10;11;12;2;3;4;5;6;7;1;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nS0O0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.662,-.3352,-1.6345;2.1405,-1.2644,-2.6538;1.6029,1.0973,-1.938;2.2831,2.6512,1.2161;.4737,-2.8601,-.595;.4678,1.3579,.9007;-2.8637,2.4398,-.734;.0676,-.7174,-1.2493;-1.6137,-2.003,-.1802;-3.6084,-1.2042,.7001;-2.2066,.2552,-.514;-4.2308,1.0685,.4064;2.6466,-.5828,-.1461;2.6414,.3543,.8997;3.4956,-1.6846,-.126;3.5268,.1661,1.9617;-.2953,-1.916,-.6713;4.3524,-1.869,.9573;4.3708,-.9428,1.9951;1.6707,1.4919,.9826;-2.5015,-.9458,.0045;-2.022,-3.3289,.3288;-4.4444,-.1653,.8682;-3.089,1.2178,-.2739;-5.6951,-.4263,1.6436;1.4246,3.8103,1.3825;-1.6463,2.6822,-1.4862;-.5755,.0804,-1.112;3.4916,-2.3849,-.9501;3.5391,.8866,2.7704;5.0084,-2.731,.9777;5.0432,-1.0775,2.8343;-1.9258,-3.3696,1.4151;-3.056,-3.5148,.0513;-1.382,-4.0811,-.1204;-5.4364,-.7265,2.6637;-6.3279,.4595,1.677;-6.2451,-1.2568,1.1924;.849,3.98,.472;.754,3.6604,2.2297;2.1011,4.6411,1.5689;-1.6865,3.7385,-1.7437;-1.6337,2.0739,-2.3919;-.7732,2.4727,-.8695; Gaussian 16 GINC-DEPAZ15 ALCAMI Optimization CONF5 octanol EM64L-G16RevC.01 126 C1[X(C15H17N5O6S)] 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 378.2553999999998 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;8;9;10;11;12;2;3;4;5;6;7;1;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nS0O0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.662,-.3352,-1.6345;2.1405,-1.2644,-2.6538;1.6029,1.0973,-1.938;2.2831,2.6512,1.2161;.4737,-2.8601,-.595;.4678,1.3579,.9007;-2.8637,2.4398,-.734;.0676,-.7174,-1.2493;-1.6137,-2.003,-.1802;-3.6084,-1.2042,.7001;-2.2066,.2552,-.514;-4.2308,1.0685,.4064;2.6466,-.5828,-.1461;2.6414,.3543,.8997;3.4956,-1.6846,-.126;3.5268,.1661,1.9617;-.2953,-1.9161,-.6713;4.3524,-1.869,.9573;4.3708,-.9428,1.9951;1.6707,1.4919,.9826;-2.5015,-.9458,.0045;-2.022,-3.3289,.3288;-4.4444,-.1653,.8682;-3.089,1.2178,-.2739;-5.6951,-.4263,1.6436;1.4246,3.8103,1.3825;-1.6463,2.6822,-1.4862;-.5755,.0804,-1.112;3.4916,-2.3849,-.9501;3.5391,.8866,2.7704;5.0084,-2.731,.9777;5.0432,-1.0775,2.8343;-1.9258,-3.3696,1.4151;-3.056,-3.5148,.0513;-1.382,-4.0811,-.1204;-5.4364,-.7265,2.6637;-6.3279,.4595,1.677;-6.2451,-1.2568,1.1924;.849,3.98,.472;.754,3.6604,2.2297;2.1011,4.6411,1.5689;-1.6865,3.7385,-1.7437;-1.6337,2.0739,-2.3919;-.7732,2.4727,-.8695; Optimization CONF5 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 32 16 16 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 0 0 0 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 1 1 4 4 5 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 18 18 19 22 22 22 23 25 25 25 26 26 26 27 27 27 2 3 8 13 20 26 17 20 24 27 17 28 17 21 22 21 23 21 24 23 24 14 15 16 20 18 29 19 30 19 31 32 33 34 35 25 36 37 38 39 40 41 42 43 44 1.4599 1.4655 1.6842 1.8017 1.3318 1.452 1.2199 1.2132 1.325 1.4514 1.3793 1.0339 1.4096 1.3928 1.4778 1.3326 1.344 1.341 1.3278 1.3346 1.3374 1.4042 1.3911 1.3954 1.4978 1.3934 1.0815 1.3939 1.0832 1.3911 1.0834 1.0838 1.0913 1.0866 1.0849 1.4945 1.0944 1.0891 1.0935 1.0905 1.0908 1.0875 1.0879 1.0911 1.0893 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 2 2 2 3 3 8 20 24 1 1 17 17 17 21 21 21 23 1 1 14 13 13 16 13 13 18 14 14 19 5 5 8 15 15 19 16 16 18 4 4 6 9 9 10 9 9 9 33 33 34 10 10 12 7 7 11 23 23 23 36 36 37 4 4 4 39 39 40 7 7 7 42 42 43 1 1 1 1 1 1 4 7 8 8 8 9 9 9 10 11 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 3 8 13 8 13 13 26 27 17 28 28 21 22 22 23 24 24 14 15 15 16 20 20 18 29 29 19 30 30 8 9 9 19 31 31 18 32 32 6 14 14 10 11 11 33 34 35 34 35 35 12 25 25 11 12 12 36 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 119.3881 108.9958 108.0738 103.3556 109.1181 107.2907 116.3029 118.4674 122.8286 116.3683 116.8211 126.5525 115.7072 117.3371 115.5992 115.671 114.5754 121.436 117.0197 121.3339 118.3245 123.3981 118.1356 119.4259 119.9729 120.5998 120.6448 119.0541 120.2939 122.1951 121.3343 116.4678 120.0008 119.4866 120.5094 120.2494 119.5444 120.2061 124.3283 111.8944 123.7123 116.8413 119.2294 123.9292 110.6067 109.1745 108.4457 109.372 109.5328 109.6921 124.8714 116.769 118.3569 119.5235 115.1373 125.3381 109.4929 111.1039 109.8473 109.3813 107.1646 109.765 109.914 110.0496 105.1692 110.203 110.6462 110.7511 104.7049 110.284 110.2914 110.1994 110.5077 110.7011 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 2 2 3 3 13 13 2 2 3 3 8 8 26 26 20 20 20 27 27 24 24 24 1 1 28 28 21 21 22 22 17 17 22 22 17 17 17 21 21 21 23 23 21 21 24 24 21 21 24 24 23 23 1 1 15 15 1 1 14 14 13 13 20 20 13 13 16 16 13 13 29 29 14 14 30 30 15 15 31 31 10 10 10 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 23 23 23 23 23 23 8 8 8 8 8 8 13 13 13 13 13 13 20 20 26 26 26 24 24 27 27 27 17 17 17 17 17 17 17 17 21 21 21 21 22 22 22 22 22 22 21 21 23 23 21 21 24 24 23 23 24 24 14 14 14 14 15 15 15 15 16 16 16 16 20 20 20 20 18 18 18 18 19 19 19 19 19 19 19 19 25 25 25 25 25 25 17 28 17 28 17 28 14 15 14 15 14 15 6 14 39 40 41 11 12 42 43 44 5 9 5 9 5 8 5 8 10 11 10 11 33 34 35 33 34 35 9 11 12 25 9 10 7 12 10 25 7 11 16 20 16 20 18 29 18 29 19 30 19 30 4 6 4 6 19 31 19 31 18 32 18 32 16 32 16 32 36 37 38 36 37 38 63.806 -139.3942 -168.2319 -11.4321 -52.989 103.8108 165.1738 -9.6223 33.916 -140.8801 -77.4271 107.7768 0.1846 -176.973 -61.3103 60.2382 179.5609 -0.2136 -179.8455 -179.6424 61.8303 -60.7481 -11.963 168.6427 -168.6654 11.9403 167.9831 -12.6169 -4.4885 174.9115 -168.2771 11.6848 4.0862 -175.9519 97.7694 -141.8368 -22.3604 -75.4262 44.9676 164.444 179.7243 -0.2356 -0.6728 179.942 -178.768 1.1909 179.0127 -1.3957 0.5084 179.8846 -179.7964 0.5963 -173.7072 10.7079 0.8646 -174.7203 175.2568 -4.3019 0.4551 -179.1037 -1.5143 179.4575 174.3062 -4.722 -130.6456 52.1761 53.7617 -123.4166 -1.1425 179.5153 178.4135 -0.9288 0.8535 -179.279 179.8697 -0.2628 0.5009 -179.3658 179.8363 -0.0303 62.1798 -176.8925 -55.2462 -117.2469 3.6808 125.327 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00016 0.00067 0.00236 0.00322 0.00459 0.00522 0.00618 0.00636 0.00832 0.00919 0.01087 0.01327 0.01554 0.01677 0.01718 0.01810 0.02100 0.02159 0.02296 0.02388 0.02568 0.02651 0.02746 0.02796 0.03125 0.03610 0.04987 0.05351 0.05566 0.05637 0.05919 0.06023 0.06670 0.06831 0.08160 0.08268 0.08314 0.08360 0.09876 0.10792 0.11008 0.11722 0.11978 0.12218 0.12436 0.12498 0.12513 0.12570 0.12679 0.14166 0.14200 0.14685 0.15302 0.15979 0.17113 0.17383 0.17808 0.18142 0.18235 0.18543 0.18646 0.18689 0.18739 0.19016 0.19158 0.19317 0.19492 0.21531 0.22135 0.22452 0.23002 0.23326 0.23503 0.24121 0.24241 0.24495 0.25773 0.26609 0.27627 0.28137 0.28586 0.31003 0.31956 0.32876 0.33038 0.33386 0.33547 0.33966 0.34016 0.34087 0.34305 0.34382 0.34590 0.34800 0.34878 0.34952 0.35519 0.35762 0.35773 0.35891 0.36024 0.36178 0.36261 0.36695 0.37948 0.40105 0.41224 0.41966 0.42835 0.44331 0.46026 0.46098 0.46352 0.47165 0.50359 0.52127 0.52593 0.54114 0.56079 0.57899 0.58043 0.64388 0.69951 0.79670 0.83334 1.28584 Angle between quadratic step and forces= 83.58 degrees. 1 2 0.00016489 0.00000001 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 2.75880 2.76933 3.18269 3.40463 2.51672 2.74381 2.30535 2.29254 2.50388 2.74282 2.60650 1.95382 2.66373 2.63206 2.79266 2.51819 2.53988 2.53410 2.50919 2.52198 2.52730 2.65358 2.62884 2.63692 2.83034 2.63320 2.04374 2.63406 2.04692 2.62880 2.04732 2.04806 2.06228 2.05339 2.05019 2.82427 2.06809 2.05815 2.06645 2.06080 2.06133 2.05508 2.05587 2.06181 2.05840 2.08372 1.90234 1.88624 1.80390 1.90447 1.87258 2.02987 2.06765 2.14376 2.03101 2.03891 2.20876 2.01947 2.04792 2.01759 2.01884 1.99972 2.11946 2.04238 2.11768 2.06515 2.15370 2.06186 2.08437 2.09392 2.10486 2.10565 2.07789 2.09952 2.13271 2.11768 2.03275 2.09441 2.08543 2.10329 2.09875 2.08644 2.09799 2.16994 1.95293 2.15919 2.03927 2.08095 2.16297 1.93045 1.90546 1.89274 1.90890 1.91171 1.91449 2.17942 2.03800 2.06572 2.08608 2.00952 2.18756 1.91101 1.93913 1.91720 1.90906 1.87038 1.91576 1.91836 1.92073 1.83555 1.92341 1.93114 1.93297 1.82744 1.92482 1.92495 1.92334 1.92872 1.93210 1.11362 -2.43289 -2.93620 -0.19953 -0.92483 1.81184 2.88283 -0.16794 0.59195 -2.45882 -1.35136 1.88106 0.00322 -3.08876 -1.07007 1.05135 3.13393 -0.00373 -3.13890 -3.13535 1.07914 -1.06025 -0.20879 2.94337 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-0.00001 0.00001 -0.00001 0.00000 0.00002 0.00001 0.00002 -0.00001 -0.00003 -0.00001 -0.00003 0.00000 0.00002 -0.00003 -0.00004 -0.00001 -0.00001 0.00003 0.00003 0.00001 0.00001 0.00000 -0.00000 0.00001 0.00000 0.00015 0.00016 0.00015 0.00015 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00032 0.00027 0.00030 0.00034 0.00028 0.00032 2.75881 2.76933 3.18270 3.40462 2.51671 2.74381 2.30535 2.29254 2.50388 2.74282 2.60651 1.95382 2.66373 2.63206 2.79266 2.51819 2.53988 2.53410 2.50919 2.52198 2.52730 2.65357 2.62884 2.63692 2.83035 2.63320 2.04374 2.63407 2.04692 2.62880 2.04732 2.04806 2.06228 2.05339 2.05019 2.82427 2.06809 2.05815 2.06644 2.06080 2.06133 2.05508 2.05587 2.06181 2.05840 2.08372 1.90234 1.88625 1.80389 1.90447 1.87257 2.02987 2.06764 2.14376 2.03100 2.03891 2.20876 2.01947 2.04792 2.01759 2.01884 1.99972 2.11944 2.04239 2.11768 2.06515 2.15370 2.06186 2.08437 2.09392 2.10487 2.10565 2.07789 2.09953 2.13271 2.11768 2.03274 2.09441 2.08543 2.10328 2.09875 2.08644 2.09799 2.16995 1.95293 2.15918 2.03927 2.08094 2.16297 1.93045 1.90545 1.89273 1.90890 1.91171 1.91449 2.17942 2.03802 2.06571 2.08607 2.00953 2.18756 1.91099 1.93913 1.91723 1.90903 1.87039 1.91578 1.91836 1.92072 1.83555 1.92341 1.93114 1.93297 1.82745 1.92482 1.92495 1.92334 1.92873 1.93209 1.11365 -2.43290 -2.93617 -0.19954 -0.92481 1.81182 2.88281 -0.16797 0.59192 -2.45886 -1.35137 1.88103 0.00320 -3.08877 -1.06993 1.05150 3.13406 -0.00374 -3.13889 -3.13530 1.07919 -1.06020 -0.20886 2.94329 -2.94380 0.20836 2.93184 -0.22021 -0.07834 3.05278 -2.93695 0.20399 0.07135 -3.07090 1.70638 -2.47554 -0.39028 -1.31644 0.78483 2.87008 3.13679 -0.00412 -0.01174 3.14060 -3.12009 0.02081 3.12435 -0.02439 0.00887 3.13955 -3.13804 0.01043 -3.03179 0.18685 0.01508 -3.04946 3.05883 -0.07506 0.00795 -3.12594 -0.02642 3.13212 3.04223 -0.08241 -2.28004 0.91080 0.93847 -2.15387 -0.01994 3.13313 3.11390 -0.01621 0.01490 -3.12901 3.13933 -0.00458 0.00874 -3.13052 3.13873 -0.00053 1.08556 -3.08709 -0.96393 -2.04601 0.06453 2.18769 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000001 0.000762 0.000165 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.506729e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 1 1 4 4 5 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 18 18 19 22 22 22 23 25 25 25 26 26 26 27 27 27 2 3 8 13 20 26 17 20 24 27 17 28 17 21 22 21 23 21 24 23 24 14 15 16 20 18 29 19 30 19 31 32 33 34 35 25 36 37 38 39 40 41 42 43 44 1.4599 1.4655 1.6842 1.8017 1.3318 1.452 1.2199 1.2132 1.325 1.4514 1.3793 1.0339 1.4096 1.3928 1.4778 1.3326 1.344 1.341 1.3278 1.3346 1.3374 1.4042 1.3911 1.3954 1.4978 1.3934 1.0815 1.3939 1.0832 1.3911 1.0834 1.0838 1.0913 1.0866 1.0849 1.4945 1.0944 1.0891 1.0935 1.0905 1.0908 1.0875 1.0879 1.0911 1.0893 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 2 2 2 3 3 8 20 24 1 1 17 17 17 21 21 21 23 1 1 14 13 13 16 13 13 18 14 14 19 5 5 8 15 15 19 16 16 18 4 4 6 9 9 10 9 9 9 33 33 34 10 10 12 7 7 11 23 23 23 36 36 37 4 4 4 39 39 40 7 7 7 42 42 43 1 1 1 1 1 1 4 7 8 8 8 9 9 9 10 11 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 3 8 13 8 13 13 26 27 17 28 28 21 22 22 23 24 24 14 15 15 16 20 20 18 29 29 19 30 30 8 9 9 19 31 31 18 32 32 6 14 14 10 11 11 33 34 35 34 35 35 12 25 25 11 12 12 36 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 119.3881 108.9958 108.0738 103.3556 109.1181 107.2907 116.3029 118.4674 122.8286 116.3683 116.8211 126.5525 115.7072 117.3371 115.5992 115.671 114.5754 121.436 117.0197 121.3339 118.3245 123.3981 118.1356 119.4259 119.9729 120.5998 120.6448 119.0541 120.2939 122.1951 121.3343 116.4678 120.0008 119.4866 120.5094 120.2494 119.5444 120.2061 124.3283 111.8944 123.7123 116.8413 119.2294 123.9292 110.6067 109.1745 108.4457 109.372 109.5328 109.6921 124.8714 116.769 118.3569 119.5235 115.1373 125.3381 109.4929 111.1039 109.8473 109.3813 107.1646 109.765 109.914 110.0496 105.1692 110.203 110.6462 110.7511 104.7049 110.284 110.2914 110.1994 110.5077 110.7011 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 2 2 3 3 13 13 2 2 3 3 8 8 26 26 20 20 20 27 27 24 24 24 1 1 28 28 21 21 22 22 17 17 22 22 17 17 17 21 21 21 23 23 21 21 24 24 21 21 24 24 23 23 1 1 15 15 1 1 14 14 13 13 20 20 13 13 16 16 13 13 29 29 14 14 30 30 15 15 31 31 10 10 10 12 12 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 23 23 23 23 23 8 8 8 8 8 8 13 13 13 13 13 13 20 20 26 26 26 24 24 27 27 27 17 17 17 17 17 17 17 17 21 21 21 21 22 22 22 22 22 22 21 21 23 23 21 21 24 24 23 23 24 24 14 14 14 14 15 15 15 15 16 16 16 16 20 20 20 20 18 18 18 18 19 19 19 19 19 19 19 19 25 25 25 25 25 17 28 17 28 17 28 14 15 14 15 14 15 6 14 39 40 41 11 12 42 43 44 5 9 5 9 5 8 5 8 10 11 10 11 33 34 35 33 34 35 9 11 12 25 9 10 7 12 10 25 7 11 16 20 16 20 18 29 18 29 19 30 19 30 4 6 4 6 19 31 19 31 18 32 18 32 16 32 16 32 36 37 38 36 37 63.806 -139.3942 -168.2319 -11.4321 -52.989 103.8108 165.1738 -9.6223 33.916 -140.8801 -77.4271 107.7768 0.1846 -176.973 -61.3103 60.2382 179.5609 -0.2136 -179.8455 -179.6424 61.8303 -60.7481 -11.963 168.6427 -168.6654 11.9403 167.9831 -12.6169 -4.4885 174.9115 -168.2771 11.6848 4.0862 -175.9519 97.7694 -141.8368 -22.3604 -75.4262 44.9676 164.444 179.7243 -0.2356 -0.6728 179.942 -178.768 1.1909 179.0127 -1.3957 0.5084 179.8846 -179.7964 0.5963 -173.7072 10.7079 0.8646 -174.7203 175.2568 -4.3019 0.4551 -179.1037 -1.5143 179.4575 174.3062 -4.722 -130.6456 52.1761 53.7617 -123.4166 -1.1425 179.5153 178.4135 -0.9288 0.8535 -179.279 179.8697 -0.2628 0.5009 -179.3658 179.8363 -0.0303 62.1798 -176.8925 -55.2462 -117.2469 3.6808 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 731 A 704 A 704 1122 731 103 103 2890.2134706606 44 44 44 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 -0.0538339732 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 1.459896 0.000000 1.465465 2.525592 0.000000 4.175002 5.507148 3.581398 0.000000 2.977829 3.092419 4.328858 6.076916 0.000000 3.274093 4.723176 3.068285 2.251155 4.475319 0.000000 5.384527 6.515198 4.816837 5.507958 6.264599 3.865374 0.000000 1.684208 2.562910 2.474753 4.726001 2.276795 3.014906 4.338879 0.000000 3.953063 4.556108 4.800809 6.228747 2.294273 4.098391 4.648368 2.371178 0.000000 5.829423 6.655938 6.277985 7.059782 4.591542 4.818684 3.986157 4.189263 2.322019 0.000000 4.070597 5.077839 4.153132 5.375119 4.110326 3.220157 2.291859 2.580400 2.358452 2.359837 0.000000 6.392180 7.443078 6.287124 6.752165 6.210291 4.733329 2.247155 4.940311 4.077634 2.374579 2.367683 0.000000 1.801653 2.647502 2.668894 3.527998 3.179445 3.099859 6.312232 2.808248 4.490874 6.342414 4.938649 7.094317 0.000000 2.802978 3.936787 3.111811 2.346180 4.155150 2.394160 6.109370 3.520141 4.982878 6.444260 5.050864 6.926777 1.404212 0.000000 2.731010 2.898740 3.821608 4.697973 3.276225 4.413457 7.603970 3.734746 5.119484 7.167941 6.035536 8.219441 1.391125 2.436945 0.000000 4.081798 5.026987 4.447062 2.877253 5.001613 3.450232 7.298978 4.801811 5.976447 7.374320 6.245700 7.963273 2.403813 1.395400 2.790045 0.000000 2.694030 3.207487 3.779890 5.574140 1.219941 3.711112 5.057038 1.379303 1.409585 3.655676 2.896875 5.055359 3.272297 4.030731 3.836889 5.086914 0.000000 4.038309 4.277635 4.974079 4.978067 4.293770 5.050373 8.573062 4.955262 6.075042 7.992607 7.049573 9.088592 2.404490 2.805989 1.393430 2.414896 4.924997 0.000000 4.569495 5.166212 5.224228 4.228710 5.056884 4.660942 8.439601 5.393907 6.455227 8.087772 7.140859 8.975271 2.772565 2.423404 2.411484 1.393887 5.461609 1.391101 0.000000 3.191757 4.587027 2.947925 1.331790 4.781350 1.213162 4.940254 3.525986 4.934983 5.934449 4.336204 5.944661 2.555477 1.497754 3.827423 2.482236 4.267881 4.299689 3.773991 0.000000 4.515960 5.358742 4.979288 6.107340 3.588220 3.863539 3.484067 2.867850 1.392825 1.332567 1.340988 2.684998 5.163029 5.379696 6.043821 6.434877 2.503082 6.981095 7.154745 4.930173 0.000000 5.137014 5.521308 6.153811 7.421865 2.702166 5.337860 5.925868 3.698238 1.477810 2.677500 3.686504 4.921577 5.437111 5.969871 5.775323 6.758035 2.445002 6.569566 7.024072 6.107713 2.452418 0.000000 6.601519 7.548024 6.785113 7.301612 5.795679 5.143023 3.442644 5.014644 3.533991 1.344048 2.663655 1.334572 7.175265 7.104894 8.144922 8.052710 4.759212 8.960673 8.920841 6.336729 2.264933 4.020886 0.000000 5.180284 6.258819 4.979716 5.756339 5.424472 3.748376 1.324995 3.828961 3.543878 2.661662 1.327807 1.337391 6.012954 5.912808 7.197443 7.062155 4.217106 8.149788 8.091072 4.930468 2.259208 4.709012 2.248175 0.000000 8.054852 8.975844 8.270974 8.561911 6.999125 6.458835 4.678051 6.454622 4.740229 2.418587 4.158055 2.430931 8.532894 8.405948 9.443673 9.246419 6.060993 10.173683 10.085223 7.640155 3.627029 4.862631 1.494541 3.629256 0.000000 5.132634 6.523548 4.291680 1.451961 7.022020 2.676168 4.974699 5.410046 6.743014 7.137350 5.424131 6.360325 4.809287 3.695661 6.062895 4.246775 6.321994 6.403667 5.625562 2.365496 6.319332 7.997389 7.107395 5.462423 8.288994 0.000000 4.480126 5.592701 3.643221 4.769057 6.000424 3.452538 1.451440 3.814595 4.863952 4.871733 2.673877 3.586848 5.557398 5.431038 6.881719 6.706700 4.861407 7.916315 7.839952 4.302827 4.014513 6.290432 4.634731 2.386559 5.987607 4.351157 0.000000 2.335022 3.400341 2.542018 4.494615 3.164503 2.602176 3.308355 1.033915 2.507262 3.759206 1.745943 4.079495 3.428501 3.804033 4.545471 5.126803 2.063582 5.689136 5.930144 3.380137 2.451302 3.973845 4.353066 2.883358 5.836044 4.912804 2.838343 0.000000 2.831419 2.446129 4.082732 5.613899 3.075648 5.155338 7.982067 3.820148 5.177105 7.384207 6.295148 8.567397 2.146656 3.412885 1.081499 3.871350 3.825955 2.155347 3.395151 4.698980 6.236920 5.738149 8.438737 7.532679 9.744635 6.935010 7.236063 4.758691 0.000000 4.941526 6.000343 5.095307 2.665872 5.895759 3.626393 7.462442 5.548137 6.603547 7.729380 6.648150 8.123529 3.385461 2.142074 3.873227 1.083184 5.865354 3.397333 2.153935 2.655780 6.891734 7.393057 8.274077 7.301320 9.394844 3.865874 6.944800 5.714231 4.954503 0.000000 4.874557 4.854228 5.895279 6.037533 4.801438 6.110803 9.572648 5.781450 6.761853 8.755371 7.949682 10.006186 3.384620 3.889372 2.145120 3.399405 5.613584 1.083396 2.153873 5.382594 7.780231 7.085535 9.795376 9.095469 10.968992 7.469629 8.925115 6.591690 2.477299 4.296419 0.000000 5.652739 6.211278 6.272219 4.913235 5.984852 5.532153 9.360697 6.446874 7.366016 8.911818 8.096052 9.823760 3.856337 3.400175 3.395157 2.146470 6.441434 2.150998 1.083786 4.626460 8.058989 7.827085 9.732007 9.003492 10.823699 6.252393 8.806319 6.963037 4.294050 2.474711 2.486386 0.000000 5.601799 6.125613 6.606659 7.348831 3.171432 5.323857 6.264722 4.255234 2.123700 2.833934 4.115730 5.101633 5.577655 5.915444 5.882681 6.521607 3.020708 6.471275 6.772949 6.062704 2.862836 1.091312 4.112148 5.024950 4.787703 7.923211 6.717154 4.484596 5.992689 7.058104 6.977283 7.472277 0.000000 5.933937 6.275810 6.850834 8.239169 3.647603 6.073091 6.009256 4.390228 2.102257 2.462772 3.905674 4.744798 6.415211 6.939047 6.804730 7.780266 3.271056 7.642889 8.096329 6.948153 2.628615 1.086610 3.716783 4.743941 4.363370 8.689417 6.538734 4.520116 6.719393 8.382173 8.155167 8.904070 1.777178 0.000000 5.058663 5.173020 6.247266 7.780973 2.271504 5.834971 6.715128 3.832745 2.091781 3.729105 4.431451 5.908512 5.335529 6.074600 5.434519 6.816898 2.484304 6.240038 6.886109 6.449317 3.331451 1.084914 5.068387 5.569155 5.922076 8.509382 6.904874 4.353285 5.226596 7.566445 6.623121 7.683411 1.777560 1.775456 0.000000 8.307475 9.272189 8.605375 8.549594 7.078104 6.504792 5.309266 6.753175 4.932537 2.724960 4.636066 3.125869 8.558565 8.338486 9.406376 9.034871 6.242416 10.001827 9.832279 7.632729 3.966442 4.886915 2.126712 4.233200 1.094386 8.324500 6.573118 6.207590 9.773326 9.119872 10.768145 10.486821 4.568193 4.501704 5.953276 0.000000 8.685349 9.666447 8.739067 8.897511 7.902031 6.898611 4.662071 7.130947 5.633503 3.334323 4.671976 2.526507 9.216840 9.003515 10.215085 9.863193 6.895615 10.954788 10.794829 8.094804 4.406027 5.891525 2.142899 3.856310 1.089124 8.450783 6.071540 6.403996 10.555262 9.936515 11.797385 11.532677 5.840213 5.398446 6.950417 1.781841 0.000000 8.447648 9.225570 8.771065 9.381061 7.134890 7.210048 5.367491 6.789923 4.887791 2.682792 4.637654 3.175315 9.017041 9.036103 9.838779 9.904897 6.269603 10.617724 10.650774 8.382116 3.939830 4.782641 2.130534 4.270220 1.093517 9.194371 6.621210 6.264344 10.033209 10.139710 11.351618 11.408453 4.813417 4.070737 5.774842 1.760628 1.785345 0.000000 4.870200 6.240304 3.832286 2.091910 6.932925 2.684073 4.196516 5.063511 6.502808 6.840749 4.917600 5.855354 4.942891 4.067120 6.280885 4.892423 6.113900 6.835170 6.241503 2.669559 5.975608 7.853884 6.735003 4.867674 7.975808 1.090528 3.427102 4.443560 7.036856 4.699787 7.911562 6.982120 7.912355 8.461595 8.385032 8.152354 8.084158 8.847015 0.000000 5.632159 7.072780 4.965901 2.093805 7.111553 2.673896 4.833326 5.633849 6.594551 6.710756 5.280944 5.906808 5.218336 4.032598 6.452512 4.468886 6.372904 6.718753 5.858808 2.664247 6.063578 7.756965 6.596432 5.196482 7.657399 1.090807 4.530557 5.074556 7.358778 3.967748 7.779265 6.419557 7.567418 8.411056 8.367546 7.599623 7.791296 8.616410 1.789060 0.000000 5.934510 7.260005 5.010587 2.029091 7.974895 3.727428 5.899053 6.386852 7.810503 8.217102 6.490857 7.362610 5.525229 4.372282 6.695683 4.713048 7.331990 6.915465 6.042591 3.232128 7.405764 9.058686 8.150847 6.484835 9.298688 1.087502 5.216715 5.928935 7.592374 4.196125 7.946645 6.554355 8.967234 9.768261 9.542664 9.317936 9.409874 10.226777 1.791155 1.792519 0.000000 5.274376 6.364134 4.222966 5.069564 7.037473 4.159357 2.022843 4.814170 5.950986 5.839125 3.730398 4.269052 6.324625 6.096798 7.673358 7.325994 5.921056 8.672177 8.519553 4.873447 5.065861 7.372655 5.446743 3.237442 6.699844 4.411041 1.087917 3.874916 8.058389 7.471007 9.699508 9.457272 7.782009 7.596595 7.992046 7.309078 6.632882 7.372573 3.375813 4.663648 5.112156 0.000000 4.152025 5.045525 3.411054 5.356573 5.658054 3.971090 2.096448 3.462871 4.638201 4.919864 2.676225 3.947829 5.515656 5.662899 6.750587 7.016013 4.546578 7.911816 8.024946 4.758686 3.951494 6.061643 4.851945 2.708571 6.247425 5.158937 1.091064 2.594627 6.944660 7.403780 8.863308 9.045744 6.649054 6.263074 6.565556 6.918149 6.418457 6.723504 4.242479 5.438467 6.018940 1.787090 0.000000 3.794694 5.063480 2.946026 3.704443 5.483479 2.432338 2.095167 3.320890 4.605860 4.901202 2.664313 3.943950 4.642649 4.390610 6.004879 5.641486 4.419174 6.961256 6.806754 3.219477 3.929069 6.054342 4.843198 2.700529 6.240638 3.419230 1.089257 2.412733 6.464610 5.861734 7.994805 7.755812 6.378162 6.473832 6.624513 6.668156 6.433710 6.935659 2.588988 3.653484 4.348510 1.788953 1.793633 0.000000 C15H17N5O6S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 378.2553999999998 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;8;9;10;11;12;2;3;4;5;6;7;1;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nS0O0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6939,-.4572,1.5728;-2.2096,-1.4958,2.4598;-1.5833,.9188,2.0646;-2.1954,2.9035,-.853;-.5955,-2.863,.204;-.4298,1.5137,-.7157;2.9336,2.2445,1.0436;-.1133,-.8431,1.1377;1.5233,-2.0357,-.0959;3.5489,-1.2006,-.8649;2.1975,.1344,.5352;4.2533,.9881,-.2716;-2.6818,-.4677,.0662;-2.6387,.5996,-.8453;-3.5706,-1.525,-.0994;-3.5269,.5874,-1.9215;.2073,-1.9665,.4044;-4.4299,-1.5316,-1.1963;-4.4108,-.4752,-2.1012;-1.6267,1.7016,-.7771;2.4499,-.9967,-.1394;1.8844,-3.296,-.7779;4.4231,-.18,-.8942;3.1155,1.0873,.4243;5.666,-.3812,-1.6994;-1.2943,4.042,-.8647;1.7234,2.4291,1.8233;.5592,-.0584,1.107;-3.5951,-2.3286,.624;-3.5099,1.4093,-2.6268;-5.117,-2.3584,-1.3305;-5.0848,-.472,-2.9499;1.7905,-3.1879,-1.8598;2.91,-3.5552,-.5293;1.2158,-4.0772,-.4321;5.3999,-.533,-2.75;6.331,.4772,-1.6153;6.1836,-1.2842,-1.3639;-.716,4.0674,.0595;-.6268,3.9818,-1.7252;-1.9392,4.9146,-.9375;1.8014,3.4394,2.2193;1.6854,1.7064,2.6397;.8452,2.336,1.1855; 0.2726966 0.1381722 0.1173878 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= 704 RedAO= T EigKep= 1.22D-06 NBF= 704 NBsUse= 702 1.00D-06 EigRej= 9.22D-07 NBFU= 702 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= 723 723 723 723 723 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -1705.57994220891 -1705.57994220917 -0.000000000258 -1705.57994221 2 1.699962283115e+03 -9.782490067940e+03 3.486784567326e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414495161 LenY= 1413960069 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= 44. Will process 45 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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. 13638 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 132 IRICut= 330 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 6.17D-14 1.00D-09 XBig12= 2.61D+02 4.93D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 6.17D-14 1.00D-09 XBig12= 6.13D+01 1.13D+00. 132 vectors produced by pass 2 Test12= 6.17D-14 1.00D-09 XBig12= 4.86D-01 7.75D-02. 132 vectors produced by pass 3 Test12= 6.17D-14 1.00D-09 XBig12= 3.15D-03 5.04D-03. 132 vectors produced by pass 4 Test12= 6.17D-14 1.00D-09 XBig12= 9.45D-06 1.78D-04. 118 vectors produced by pass 5 Test12= 6.17D-14 1.00D-09 XBig12= 1.62D-08 6.38D-06. 58 vectors produced by pass 6 Test12= 6.17D-14 1.00D-09 XBig12= 2.06D-11 3.99D-07. 5 vectors produced by pass 7 Test12= 6.17D-14 1.00D-09 XBig12= 2.99D-14 2.13D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 841 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 342.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 379.515 43.588 362.577 -1.990 13.657 286.457 398.131 52.278 412.494 0.672 11.664 327.409 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT147424.600S Mon Sep 9 23:18:25 2024 -89.09614 -19.18782 -19.18451 -19.14266 -19.14251 -19.13273 -19.12200 -14.38717 -14.36757 -14.33798 -14.32662 -14.32519 -10.34072 -10.32779 -10.32509 -10.31506 -10.27561 -10.23725 -10.22582 -10.22464 -10.22201 -10.20542 -10.20204 -10.20126 -10.19866 -10.19688 -10.16994 -8.15694 -6.12010 -6.11933 -6.11781 -1.14993 -1.13012 -1.11810 -1.09115 -1.04321 -1.04234 -1.03622 -0.97849 -0.94553 -0.92183 -0.90068 -0.89593 -0.80082 -0.79501 -0.76880 -0.74177 -0.73842 -0.73254 -0.71398 -0.68315 -0.65180 -0.63802 -0.63444 -0.61085 -0.60201 -0.58967 -0.57183 -0.56716 -0.54786 -0.53189 -0.52262 -0.51303 -0.50794 -0.50004 -0.49192 -0.48880 -0.48328 -0.47869 -0.47050 -0.46448 -0.45958 -0.45458 -0.45091 -0.43490 -0.42847 -0.42670 -0.41627 -0.41425 -0.41122 -0.40262 -0.40001 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50.00884 50.03041 189.33531 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 S O O O O O O N N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.493768 -0.137652 -0.248697 -0.032410 -0.327214 -0.212220 -0.173920 -0.417267 -0.222702 -0.161779 -0.235888 -0.237676 0.064736 0.642195 -0.045007 -0.142564 0.136522 -0.418284 -0.321250 -0.642774 -0.008351 -0.240578 0.107253 0.279705 -0.551857 -0.195435 -0.233620 0.483214 0.200071 0.181214 0.178325 0.178616 0.196511 0.186445 0.195921 0.186927 0.178577 0.182295 0.188768 0.192213 0.183356 0.190276 0.188691 0.191546 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 S O O O O O O N N N N N C C C C C C C C C C C C C C C 0.493768 -0.137652 -0.248697 -0.032410 -0.327214 -0.212220 -0.173920 0.065947 -0.222702 -0.161779 -0.235888 -0.237676 0.064736 0.642195 0.155064 0.038650 0.136522 -0.239959 -0.142633 -0.642774 -0.008351 0.338300 0.107253 0.279705 -0.004059 0.368901 0.336892 -0.00000 -8.39326754e-02 9.14190658e-01 -2.69569272e+00 3.79514748e+02 4.35884449e+01 3.62576560e+02 -1.98962009e+00 1.36570487e+01 2.86456576e+02 -11.3734 -3.2377 -0.0021 -0.0011 -0.0007 8.1522 15.9920 21.9403 34.5128 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.2705 21.7283 34.4764 43.0874 47.8172 65.4373 79.4354 85.8006 96.7599 113.1806 115.4989 126.4021 127.2839 152.1412 163.7928 170.9026 178.5358 195.4069 198.8950 224.7145 240.2120 246.6610 255.3873 258.3895 269.3857 299.2942 315.8834 328.7531 351.0352 364.5339 395.2315 402.1972 432.8680 444.4434 460.0981 486.5525 533.4452 551.0617 564.3227 573.1861 610.1274 629.0612 660.5929 666.6988 711.9804 724.8135 728.1382 749.7670 755.3852 764.7499 776.4062 799.9665 830.3747 843.1755 848.0806 900.6550 922.8668 946.5153 955.8422 989.0309 1010.8463 1016.9755 1024.1339 1040.5315 1060.9196 1062.7098 1067.9846 1092.9651 1100.2962 1133.7421 1135.1023 1150.5176 1160.0947 1170.1000 1171.0561 1191.3837 1194.5153 1214.1951 1246.7299 1254.8015 1262.5904 1270.0819 1293.8178 1299.8766 1332.3125 1364.3670 1387.4052 1415.4639 1434.0410 1458.8843 1460.7104 1463.6847 1464.4135 1470.3012 1472.6413 1475.1814 1478.2336 1482.5196 1486.2916 1492.4882 1499.9421 1505.4171 1519.5272 1576.9042 1583.9003 1606.2014 1628.7525 1704.6027 1733.6046 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Gaussian 16 9-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 126 C1[X(C15H17N5O6S)] 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 378.2553999999998 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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 CONF5 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 32 16 16 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 0 0 0 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 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 731 A 704 A 704 1122 731 103 103 2890.2134706606 44 44 44 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 -0.0538339732 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 1.459896 0.000000 1.465465 2.525592 0.000000 4.175002 5.507148 3.581398 0.000000 2.977829 3.092419 4.328858 6.076916 0.000000 3.274093 4.723176 3.068285 2.251155 4.475319 0.000000 5.384527 6.515198 4.816837 5.507958 6.264599 3.865374 0.000000 1.684208 2.562910 2.474753 4.726001 2.276795 3.014906 4.338879 0.000000 3.953063 4.556108 4.800809 6.228747 2.294273 4.098391 4.648368 2.371178 0.000000 5.829423 6.655938 6.277985 7.059782 4.591542 4.818684 3.986157 4.189263 2.322019 0.000000 4.070597 5.077839 4.153132 5.375119 4.110326 3.220157 2.291859 2.580400 2.358452 2.359837 0.000000 6.392180 7.443078 6.287124 6.752165 6.210291 4.733329 2.247155 4.940311 4.077634 2.374579 2.367683 0.000000 1.801653 2.647502 2.668894 3.527998 3.179445 3.099859 6.312232 2.808248 4.490874 6.342414 4.938649 7.094317 0.000000 2.802978 3.936787 3.111811 2.346180 4.155150 2.394160 6.109370 3.520141 4.982878 6.444260 5.050864 6.926777 1.404212 0.000000 2.731010 2.898740 3.821608 4.697973 3.276225 4.413457 7.603970 3.734746 5.119484 7.167941 6.035536 8.219441 1.391125 2.436945 0.000000 4.081798 5.026987 4.447062 2.877253 5.001613 3.450232 7.298978 4.801811 5.976447 7.374320 6.245700 7.963273 2.403813 1.395400 2.790045 0.000000 2.694030 3.207487 3.779890 5.574140 1.219941 3.711112 5.057038 1.379303 1.409585 3.655676 2.896875 5.055359 3.272297 4.030731 3.836889 5.086914 0.000000 4.038309 4.277635 4.974079 4.978067 4.293770 5.050373 8.573062 4.955262 6.075042 7.992607 7.049573 9.088592 2.404490 2.805989 1.393430 2.414896 4.924997 0.000000 4.569495 5.166212 5.224228 4.228710 5.056884 4.660942 8.439601 5.393907 6.455227 8.087772 7.140859 8.975271 2.772565 2.423404 2.411484 1.393887 5.461609 1.391101 0.000000 3.191757 4.587027 2.947925 1.331790 4.781350 1.213162 4.940254 3.525986 4.934983 5.934449 4.336204 5.944661 2.555477 1.497754 3.827423 2.482236 4.267881 4.299689 3.773991 0.000000 4.515960 5.358742 4.979288 6.107340 3.588220 3.863539 3.484067 2.867850 1.392825 1.332567 1.340988 2.684998 5.163029 5.379696 6.043821 6.434877 2.503082 6.981095 7.154745 4.930173 0.000000 5.137014 5.521308 6.153811 7.421865 2.702166 5.337860 5.925868 3.698238 1.477810 2.677500 3.686504 4.921577 5.437111 5.969871 5.775323 6.758035 2.445002 6.569566 7.024072 6.107713 2.452418 0.000000 6.601519 7.548024 6.785113 7.301612 5.795679 5.143023 3.442644 5.014644 3.533991 1.344048 2.663655 1.334572 7.175265 7.104894 8.144922 8.052710 4.759212 8.960673 8.920841 6.336729 2.264933 4.020886 0.000000 5.180284 6.258819 4.979716 5.756339 5.424472 3.748376 1.324995 3.828961 3.543878 2.661662 1.327807 1.337391 6.012954 5.912808 7.197443 7.062155 4.217106 8.149788 8.091072 4.930468 2.259208 4.709012 2.248175 0.000000 8.054852 8.975844 8.270974 8.561911 6.999125 6.458835 4.678051 6.454622 4.740229 2.418587 4.158055 2.430931 8.532894 8.405948 9.443673 9.246419 6.060993 10.173683 10.085223 7.640155 3.627029 4.862631 1.494541 3.629256 0.000000 5.132634 6.523548 4.291680 1.451961 7.022020 2.676168 4.974699 5.410046 6.743014 7.137350 5.424131 6.360325 4.809287 3.695661 6.062895 4.246775 6.321994 6.403667 5.625562 2.365496 6.319332 7.997389 7.107395 5.462423 8.288994 0.000000 4.480126 5.592701 3.643221 4.769057 6.000424 3.452538 1.451440 3.814595 4.863952 4.871733 2.673877 3.586848 5.557398 5.431038 6.881719 6.706700 4.861407 7.916315 7.839952 4.302827 4.014513 6.290432 4.634731 2.386559 5.987607 4.351157 0.000000 2.335022 3.400341 2.542018 4.494615 3.164503 2.602176 3.308355 1.033915 2.507262 3.759206 1.745943 4.079495 3.428501 3.804033 4.545471 5.126803 2.063582 5.689136 5.930144 3.380137 2.451302 3.973845 4.353066 2.883358 5.836044 4.912804 2.838343 0.000000 2.831419 2.446129 4.082732 5.613899 3.075648 5.155338 7.982067 3.820148 5.177105 7.384207 6.295148 8.567397 2.146656 3.412885 1.081499 3.871350 3.825955 2.155347 3.395151 4.698980 6.236920 5.738149 8.438737 7.532679 9.744635 6.935010 7.236063 4.758691 0.000000 4.941526 6.000343 5.095307 2.665872 5.895759 3.626393 7.462442 5.548137 6.603547 7.729380 6.648150 8.123529 3.385461 2.142074 3.873227 1.083184 5.865354 3.397333 2.153935 2.655780 6.891734 7.393057 8.274077 7.301320 9.394844 3.865874 6.944800 5.714231 4.954503 0.000000 4.874557 4.854228 5.895279 6.037533 4.801438 6.110803 9.572648 5.781450 6.761853 8.755371 7.949682 10.006186 3.384620 3.889372 2.145120 3.399405 5.613584 1.083396 2.153873 5.382594 7.780231 7.085535 9.795376 9.095469 10.968992 7.469629 8.925115 6.591690 2.477299 4.296419 0.000000 5.652739 6.211278 6.272219 4.913235 5.984852 5.532153 9.360697 6.446874 7.366016 8.911818 8.096052 9.823760 3.856337 3.400175 3.395157 2.146470 6.441434 2.150998 1.083786 4.626460 8.058989 7.827085 9.732007 9.003492 10.823699 6.252393 8.806319 6.963037 4.294050 2.474711 2.486386 0.000000 5.601799 6.125613 6.606659 7.348831 3.171432 5.323857 6.264722 4.255234 2.123700 2.833934 4.115730 5.101633 5.577655 5.915444 5.882681 6.521607 3.020708 6.471275 6.772949 6.062704 2.862836 1.091312 4.112148 5.024950 4.787703 7.923211 6.717154 4.484596 5.992689 7.058104 6.977283 7.472277 0.000000 5.933937 6.275810 6.850834 8.239169 3.647603 6.073091 6.009256 4.390228 2.102257 2.462772 3.905674 4.744798 6.415211 6.939047 6.804730 7.780266 3.271056 7.642889 8.096329 6.948153 2.628615 1.086610 3.716783 4.743941 4.363370 8.689417 6.538734 4.520116 6.719393 8.382173 8.155167 8.904070 1.777178 0.000000 5.058663 5.173020 6.247266 7.780973 2.271504 5.834971 6.715128 3.832745 2.091781 3.729105 4.431451 5.908512 5.335529 6.074600 5.434519 6.816898 2.484304 6.240038 6.886109 6.449317 3.331451 1.084914 5.068387 5.569155 5.922076 8.509382 6.904874 4.353285 5.226596 7.566445 6.623121 7.683411 1.777560 1.775456 0.000000 8.307475 9.272189 8.605375 8.549594 7.078104 6.504792 5.309266 6.753175 4.932537 2.724960 4.636066 3.125869 8.558565 8.338486 9.406376 9.034871 6.242416 10.001827 9.832279 7.632729 3.966442 4.886915 2.126712 4.233200 1.094386 8.324500 6.573118 6.207590 9.773326 9.119872 10.768145 10.486821 4.568193 4.501704 5.953276 0.000000 8.685349 9.666447 8.739067 8.897511 7.902031 6.898611 4.662071 7.130947 5.633503 3.334323 4.671976 2.526507 9.216840 9.003515 10.215085 9.863193 6.895615 10.954788 10.794829 8.094804 4.406027 5.891525 2.142899 3.856310 1.089124 8.450783 6.071540 6.403996 10.555262 9.936515 11.797385 11.532677 5.840213 5.398446 6.950417 1.781841 0.000000 8.447648 9.225570 8.771065 9.381061 7.134890 7.210048 5.367491 6.789923 4.887791 2.682792 4.637654 3.175315 9.017041 9.036103 9.838779 9.904897 6.269603 10.617724 10.650774 8.382116 3.939830 4.782641 2.130534 4.270220 1.093517 9.194371 6.621210 6.264344 10.033209 10.139710 11.351618 11.408453 4.813417 4.070737 5.774842 1.760628 1.785345 0.000000 4.870200 6.240304 3.832286 2.091910 6.932925 2.684073 4.196516 5.063511 6.502808 6.840749 4.917600 5.855354 4.942891 4.067120 6.280885 4.892423 6.113900 6.835170 6.241503 2.669559 5.975608 7.853884 6.735003 4.867674 7.975808 1.090528 3.427102 4.443560 7.036856 4.699787 7.911562 6.982120 7.912355 8.461595 8.385032 8.152354 8.084158 8.847015 0.000000 5.632159 7.072780 4.965901 2.093805 7.111553 2.673896 4.833326 5.633849 6.594551 6.710756 5.280944 5.906808 5.218336 4.032598 6.452512 4.468886 6.372904 6.718753 5.858808 2.664247 6.063578 7.756965 6.596432 5.196482 7.657399 1.090807 4.530557 5.074556 7.358778 3.967748 7.779265 6.419557 7.567418 8.411056 8.367546 7.599623 7.791296 8.616410 1.789060 0.000000 5.934510 7.260005 5.010587 2.029091 7.974895 3.727428 5.899053 6.386852 7.810503 8.217102 6.490857 7.362610 5.525229 4.372282 6.695683 4.713048 7.331990 6.915465 6.042591 3.232128 7.405764 9.058686 8.150847 6.484835 9.298688 1.087502 5.216715 5.928935 7.592374 4.196125 7.946645 6.554355 8.967234 9.768261 9.542664 9.317936 9.409874 10.226777 1.791155 1.792519 0.000000 5.274376 6.364134 4.222966 5.069564 7.037473 4.159357 2.022843 4.814170 5.950986 5.839125 3.730398 4.269052 6.324625 6.096798 7.673358 7.325994 5.921056 8.672177 8.519553 4.873447 5.065861 7.372655 5.446743 3.237442 6.699844 4.411041 1.087917 3.874916 8.058389 7.471007 9.699508 9.457272 7.782009 7.596595 7.992046 7.309078 6.632882 7.372573 3.375813 4.663648 5.112156 0.000000 4.152025 5.045525 3.411054 5.356573 5.658054 3.971090 2.096448 3.462871 4.638201 4.919864 2.676225 3.947829 5.515656 5.662899 6.750587 7.016013 4.546578 7.911816 8.024946 4.758686 3.951494 6.061643 4.851945 2.708571 6.247425 5.158937 1.091064 2.594627 6.944660 7.403780 8.863308 9.045744 6.649054 6.263074 6.565556 6.918149 6.418457 6.723504 4.242479 5.438467 6.018940 1.787090 0.000000 3.794694 5.063480 2.946026 3.704443 5.483479 2.432338 2.095167 3.320890 4.605860 4.901202 2.664313 3.943950 4.642649 4.390610 6.004879 5.641486 4.419174 6.961256 6.806754 3.219477 3.929069 6.054342 4.843198 2.700529 6.240638 3.419230 1.089257 2.412733 6.464610 5.861734 7.994805 7.755812 6.378162 6.473832 6.624513 6.668156 6.433710 6.935659 2.588988 3.653484 4.348510 1.788953 1.793633 0.000000 C15H17N5O6S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 378.2553999999998 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;8;9;10;11;12;2;3;4;5;6;7;1;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nS0O0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6939,-.4572,1.5728;-2.2096,-1.4958,2.4598;-1.5833,.9188,2.0646;-2.1954,2.9035,-.853;-.5955,-2.863,.204;-.4298,1.5137,-.7157;2.9336,2.2445,1.0436;-.1133,-.8431,1.1377;1.5233,-2.0357,-.0959;3.5489,-1.2006,-.8649;2.1975,.1344,.5352;4.2533,.9881,-.2716;-2.6818,-.4677,.0662;-2.6387,.5996,-.8453;-3.5706,-1.525,-.0994;-3.5269,.5874,-1.9215;.2073,-1.9665,.4044;-4.4299,-1.5316,-1.1963;-4.4108,-.4752,-2.1012;-1.6267,1.7016,-.7771;2.4499,-.9967,-.1394;1.8844,-3.296,-.7779;4.4231,-.18,-.8942;3.1155,1.0873,.4243;5.666,-.3812,-1.6994;-1.2943,4.042,-.8647;1.7234,2.4291,1.8233;.5592,-.0584,1.107;-3.5951,-2.3286,.624;-3.5099,1.4093,-2.6268;-5.117,-2.3584,-1.3305;-5.0848,-.472,-2.9499;1.7905,-3.1879,-1.8598;2.91,-3.5552,-.5293;1.2158,-4.0772,-.4321;5.3999,-.533,-2.75;6.331,.4772,-1.6153;6.1836,-1.2842,-1.3639;-.716,4.0674,.0595;-.6268,3.9818,-1.7252;-1.9392,4.9146,-.9375;1.8014,3.4394,2.2193;1.6854,1.7064,2.6397;.8452,2.336,1.1855; 0.2726966 0.1381722 0.1173878 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= 704 RedAO= T EigKep= 1.22D-06 NBF= 704 NBsUse= 702 1.00D-06 EigRej= 9.22D-07 NBFU= 702 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= 723 723 723 723 723 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -1705.57994220880 -1705.57994220892 -0.000000000123 -1705.57994221 2 1.699962283130e+03 -9.782490068266e+03 3.486784567637e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414495161 LenY= 1413960069 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. PT1755.800S Mon Sep 9 23:22:10 2024 -89.09614 -19.18782 -19.18451 -19.14266 -19.14251 -19.13273 -19.12200 -14.38717 -14.36757 -14.33798 -14.32662 -14.32519 -10.34072 -10.32779 -10.32509 -10.31506 -10.27561 -10.23725 -10.22582 -10.22464 -10.22201 -10.20542 -10.20204 -10.20126 -10.19866 -10.19688 -10.16994 -8.15694 -6.12010 -6.11933 -6.11781 -1.14993 -1.13012 -1.11810 -1.09115 -1.04321 -1.04234 -1.03622 -0.97849 -0.94553 -0.92183 -0.90068 -0.89593 -0.80082 -0.79501 -0.76880 -0.74177 -0.73842 -0.73254 -0.71398 -0.68315 -0.65180 -0.63802 -0.63444 -0.61085 -0.60201 -0.58967 -0.57183 -0.56716 -0.54786 -0.53189 -0.52262 -0.51303 -0.50794 -0.50004 -0.49192 -0.48880 -0.48328 -0.47869 -0.47050 -0.46448 -0.45958 -0.45458 -0.45091 -0.43490 -0.42847 -0.42670 -0.41627 -0.41425 -0.41122 -0.40262 -0.40001 -0.39693 -0.39070 -0.38135 -0.37926 -0.37430 -0.37297 -0.36930 -0.35490 -0.34204 -0.33970 -0.33800 -0.32626 -0.32205 -0.31162 -0.30327 -0.29823 -0.29316 -0.28923 -0.28701 -0.28046 -0.27427 -0.07226 -0.05539 -0.04372 -0.04150 -0.00497 0.00231 0.00618 0.01014 0.01444 0.01891 0.02516 0.02890 0.03213 0.03438 0.03672 0.04103 0.04602 0.04878 0.05042 0.05432 0.05690 0.05993 0.06133 0.06269 0.06807 0.07212 0.07481 0.07662 0.08173 0.08456 0.08486 0.08665 0.09352 0.09737 0.09978 0.10303 0.10777 0.11076 0.11299 0.11455 0.11680 0.11986 0.12591 0.12814 0.13141 0.13376 0.13568 0.13976 0.14474 0.14639 0.14860 0.14982 0.15211 0.15679 0.15947 0.16155 0.16480 0.16795 0.17335 0.17497 0.17550 0.17790 0.18152 0.18430 0.18531 0.19194 0.19449 0.19793 0.20061 0.20086 0.20383 0.20659 0.20947 0.21118 0.21362 0.21870 0.22155 0.22435 0.22493 0.22795 0.22973 0.23391 0.23440 0.23557 0.23761 0.24105 0.24294 0.24592 0.24839 0.24948 0.25087 0.25456 0.25938 0.26089 0.26550 0.26736 0.27066 0.27274 0.27617 0.27899 0.28176 0.28390 0.28520 0.28820 0.29090 0.29537 0.29802 0.30271 0.30505 0.30949 0.31025 0.31190 0.31399 0.32136 0.32384 0.32471 0.32917 0.33127 0.33779 0.34214 0.34412 0.34681 0.34835 0.35344 0.35487 0.35755 0.36158 0.36486 0.36946 0.37263 0.38035 0.38331 0.38520 0.38854 0.39263 0.39575 0.40079 0.40327 0.40992 0.41392 0.41700 0.42542 0.42975 0.43263 0.43884 0.44031 0.44157 0.44364 0.45326 0.46040 0.46574 0.46997 0.47349 0.48044 0.48566 0.48959 0.49094 0.50161 0.50297 0.50851 0.51000 0.52069 0.52549 0.53272 0.53477 0.54079 0.54258 0.55223 0.55420 0.56316 0.56652 0.56730 0.56964 0.57926 0.59051 0.59605 0.60132 0.60292 0.61386 0.61846 0.61962 0.62774 0.63598 0.63897 0.64508 0.65100 0.65183 0.65920 0.66983 0.67812 0.68333 0.68693 0.69115 0.69928 0.70169 0.70881 0.70974 0.71519 0.72243 0.72732 0.73527 0.74108 0.74421 0.74740 0.75199 0.75741 0.76095 0.76713 0.77374 0.78379 0.78730 0.79474 0.80454 0.80661 0.80950 0.81866 0.82331 0.82578 0.83967 0.84472 0.85015 0.85266 0.86165 0.87278 0.87889 0.88818 0.89526 0.90297 0.90793 0.91073 0.91751 0.92933 0.94842 0.94909 0.95032 0.96150 0.96386 0.96774 0.97266 0.98107 0.98402 0.99471 1.00096 1.00938 1.01219 1.02009 1.02676 1.03126 1.03590 1.04588 1.05235 1.05673 1.05950 1.06275 1.07592 1.08137 1.08763 1.09179 1.10348 1.10919 1.11740 1.12523 1.12855 1.14091 1.14667 1.16022 1.16905 1.17137 1.18195 1.20107 1.20608 1.21332 1.22008 1.22713 1.23561 1.24141 1.25451 1.25768 1.26793 1.27552 1.27938 1.28706 1.29180 1.29942 1.31104 1.31900 1.32442 1.33235 1.34116 1.34729 1.35725 1.37288 1.37599 1.38041 1.38974 1.39411 1.40866 1.41759 1.43209 1.43901 1.44460 1.45508 1.45776 1.47135 1.47828 1.47901 1.48401 1.50033 1.50957 1.51203 1.52015 1.52434 1.54053 1.54478 1.55567 1.56515 1.56733 1.57140 1.57622 1.58416 1.58634 1.59071 1.59616 1.60990 1.61759 1.62487 1.62788 1.63610 1.65250 1.65442 1.66778 1.67689 1.68200 1.69329 1.69931 1.70404 1.71017 1.72046 1.72628 1.72960 1.73722 1.74416 1.74544 1.75691 1.76000 1.77360 1.78566 1.79223 1.79741 1.80336 1.80867 1.82673 1.83083 1.83853 1.84106 1.84232 1.84851 1.87291 1.88082 1.89958 1.90182 1.90938 1.92254 1.92970 1.94431 1.94912 1.95369 1.96248 1.97178 1.98753 1.99205 2.00944 2.02054 2.02762 2.03048 2.05035 2.05875 2.06754 2.07194 2.08583 2.09238 2.09439 2.10335 2.11354 2.12506 2.13324 2.14741 2.15747 2.16327 2.17961 2.19641 2.21587 2.23607 2.25655 2.27017 2.27898 2.31250 2.31660 2.33067 2.33612 2.34350 2.37509 2.38149 2.38502 2.40739 2.41559 2.42597 2.44833 2.45771 2.46450 2.47397 2.48582 2.48715 2.51624 2.52503 2.52804 2.53150 2.53683 2.54327 2.55521 2.55794 2.56604 2.57434 2.57671 2.58117 2.58683 2.60031 2.60207 2.62515 2.64062 2.64222 2.65836 2.66947 2.67958 2.68982 2.70045 2.72047 2.72689 2.73169 2.73801 2.75048 2.75362 2.76476 2.76840 2.77142 2.77728 2.79219 2.80126 2.81092 2.81685 2.82174 2.82437 2.83304 2.83588 2.84413 2.85103 2.85260 2.85873 2.87025 2.87415 2.88129 2.89168 2.89675 2.90794 2.91282 2.92137 2.92996 2.93163 2.95475 2.96351 2.96481 2.96879 2.98954 3.01295 3.02973 3.04279 3.04459 3.04811 3.06823 3.07978 3.09295 3.10218 3.11935 3.12547 3.14712 3.17932 3.21552 3.21629 3.22561 3.23437 3.24210 3.24520 3.28215 3.30957 3.33906 3.35470 3.36202 3.38823 3.40649 3.41444 3.44586 3.48882 3.52801 3.54457 3.55224 3.57696 3.58850 3.60300 3.61106 3.61613 3.64734 3.69275 3.72515 3.74330 3.75476 3.78553 3.78885 3.79599 3.79922 3.82643 3.84266 3.85343 3.86316 3.88120 3.93068 3.94098 3.95560 3.97286 3.99008 4.01037 4.02517 4.02770 4.06082 4.07943 4.08627 4.12409 4.14369 4.16264 4.28910 4.37601 4.42655 4.46505 4.52261 4.70672 4.78955 4.82825 4.95174 5.00504 5.01675 5.03094 5.06877 5.09491 5.09962 5.10545 5.14555 5.16722 5.18019 5.22691 5.26367 5.31385 5.32151 5.33609 5.36399 5.39267 5.61832 5.80126 5.83824 5.92198 8.21755 17.39095 17.43740 17.59291 23.57301 23.79344 23.83835 23.85566 23.87302 23.88112 23.91846 23.93948 23.94244 23.95108 23.96198 23.98280 24.05043 24.07194 24.16968 35.50574 35.57726 35.61404 35.70174 35.71942 49.88227 49.90119 49.93355 49.95638 50.00884 50.03041 189.33531 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 S O O O O O O N N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.493768 -0.137652 -0.248697 -0.032410 -0.327214 -0.212220 -0.173920 -0.417267 -0.222702 -0.161779 -0.235888 -0.237676 0.064736 0.642195 -0.045007 -0.142564 0.136522 -0.418284 -0.321250 -0.642774 -0.008351 -0.240578 0.107253 0.279705 -0.551857 -0.195435 -0.233620 0.483214 0.200071 0.181214 0.178325 0.178616 0.196511 0.186445 0.195921 0.186927 0.178577 0.182295 0.188768 0.192213 0.183356 0.190276 0.188691 0.191546 -0.00000 -0.2133 2.3236 -6.8518 7.2382 -147.4276 -153.3468 -164.3390 -13.1800 19.4785 4.2975 7.6102 1.6910 -9.3012 -13.1800 19.4785 4.2975 -61.5517 95.8494 -40.3730 -16.9000 -87.5051 -101.0486 17.9885 30.5115 -19.0470 0.0447 -7428.6924 -2932.7642 -1699.5237 -62.5965 96.3333 -179.7558 -2.6221 142.7436 25.9264 -1916.4176 -1474.2983 -817.6948 39.7624 68.8846 -22.0073 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ15 ALCAMI 2024-09-09T00:00:00.000 0 Wavefunction CONF5 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1705.5799422 RMSD=3.196e-10 Dipole=0.1134056,0.5427446,2.7932268 Quadrupole=6.329128,1.391468,-7.720596,7.612902,15.5288364,-2.5992956 PG=C01 [X(C15H17N5O6S1)] 0 1.662005684 -0.3352026751 -1.6344636024 0 2.1404848786 -1.2643600647 -2.6537874608 0 1.6028540907 1.0972579179 -1.9380170622 0 2.2831412942 2.6512409981 1.2161479646 0 0.4736557466 -2.8600501472 -0.5950233641 0 0.4677842229 1.3579351823 0.9006510839 0 -2.8636814135 2.4397668077 -0.7340037796 0 0.0676023534 -0.7174316722 -1.249317807 0 -1.6137101386 -2.0030045109 -0.1802176809 0 -3.6083796018 -1.204169169 0.7000833625 0 -2.2065563247 0.2551838607 -0.5140049313 0 -4.2307577572 1.0684931362 0.4063541407 0 2.6465505953 -0.5828067533 -0.1460696527 0 2.6414124187 0.3542703715 0.8997172505 0 3.4955754127 -1.6846149273 -0.1259797911 0 3.5268430446 0.1660867036 1.9616687797 0 -0.2953040339 -1.916049608 -0.6713126298 0 4.3523749296 -1.86898436 0.9573253098 0 4.3707591255 -0.9427906391 1.9951063817 0 1.6707401712 1.4918971582 0.982584913 0 -2.5014998832 -0.9458093525 0.0045236978 0 -2.0220082672 -3.3289302657 0.3288359796 0 -4.4443903813 -0.1652741693 0.8681562072 0 -3.0890426871 1.2178149077 -0.2739424099 0 -5.6950940421 -0.4263227721 1.6435570834 0 1.4246148211 3.810308028 1.3825415831 0 -1.6462682356 2.6822256665 -1.4861993218 0 -0.5755423114 0.0803641811 -1.111959832 0 3.4915632746 -2.3849151093 -0.9501174395 0 3.539060693 0.8866044148 2.7703668249 0 5.008367845 -2.7309609556 0.9777218945 0 5.0431773133 -1.0775070864 2.8343305236 0 -1.9258456957 -3.3695681429 1.4151428717 0 -3.0560017053 -3.5148471762 0.0513233617 0 -1.3820311502 -4.0810540467 -0.1203613724 0 -5.4363789295 -0.7265161045 2.6636702426 0 -6.3278733126 0.4594905194 1.67696751 0 -6.245081342 -1.256848843 1.1924258857 0 0.8490137382 3.9799848956 0.4719673223 0 0.7539911242 3.6604251323 2.229689657 0 2.1011261068 4.6411198602 1.5689407168 0 -1.6864728792 3.7384696257 -1.7436793697 0 -1.6337316242 2.0739034434 -2.3918520124 0 -0.7731625519 2.4727384431 -0.8695280712 Gaussian 16 9-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 126 C1[X(C15H17N5O6S)] 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 378.2553999999998 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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 CONF5 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 32 16 16 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 0 0 0 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 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 731 A 704 A 704 1122 731 103 103 2890.2134706606 44 44 44 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 -0.0538339732 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 1.459896 0.000000 1.465465 2.525592 0.000000 4.175002 5.507148 3.581398 0.000000 2.977829 3.092419 4.328858 6.076916 0.000000 3.274093 4.723176 3.068285 2.251155 4.475319 0.000000 5.384527 6.515198 4.816837 5.507958 6.264599 3.865374 0.000000 1.684208 2.562910 2.474753 4.726001 2.276795 3.014906 4.338879 0.000000 3.953063 4.556108 4.800809 6.228747 2.294273 4.098391 4.648368 2.371178 0.000000 5.829423 6.655938 6.277985 7.059782 4.591542 4.818684 3.986157 4.189263 2.322019 0.000000 4.070597 5.077839 4.153132 5.375119 4.110326 3.220157 2.291859 2.580400 2.358452 2.359837 0.000000 6.392180 7.443078 6.287124 6.752165 6.210291 4.733329 2.247155 4.940311 4.077634 2.374579 2.367683 0.000000 1.801653 2.647502 2.668894 3.527998 3.179445 3.099859 6.312232 2.808248 4.490874 6.342414 4.938649 7.094317 0.000000 2.802978 3.936787 3.111811 2.346180 4.155150 2.394160 6.109370 3.520141 4.982878 6.444260 5.050864 6.926777 1.404212 0.000000 2.731010 2.898740 3.821608 4.697973 3.276225 4.413457 7.603970 3.734746 5.119484 7.167941 6.035536 8.219441 1.391125 2.436945 0.000000 4.081798 5.026987 4.447062 2.877253 5.001613 3.450232 7.298978 4.801811 5.976447 7.374320 6.245700 7.963273 2.403813 1.395400 2.790045 0.000000 2.694030 3.207487 3.779890 5.574140 1.219941 3.711112 5.057038 1.379303 1.409585 3.655676 2.896875 5.055359 3.272297 4.030731 3.836889 5.086914 0.000000 4.038309 4.277635 4.974079 4.978067 4.293770 5.050373 8.573062 4.955262 6.075042 7.992607 7.049573 9.088592 2.404490 2.805989 1.393430 2.414896 4.924997 0.000000 4.569495 5.166212 5.224228 4.228710 5.056884 4.660942 8.439601 5.393907 6.455227 8.087772 7.140859 8.975271 2.772565 2.423404 2.411484 1.393887 5.461609 1.391101 0.000000 3.191757 4.587027 2.947925 1.331790 4.781350 1.213162 4.940254 3.525986 4.934983 5.934449 4.336204 5.944661 2.555477 1.497754 3.827423 2.482236 4.267881 4.299689 3.773991 0.000000 4.515960 5.358742 4.979288 6.107340 3.588220 3.863539 3.484067 2.867850 1.392825 1.332567 1.340988 2.684998 5.163029 5.379696 6.043821 6.434877 2.503082 6.981095 7.154745 4.930173 0.000000 5.137014 5.521308 6.153811 7.421865 2.702166 5.337860 5.925868 3.698238 1.477810 2.677500 3.686504 4.921577 5.437111 5.969871 5.775323 6.758035 2.445002 6.569566 7.024072 6.107713 2.452418 0.000000 6.601519 7.548024 6.785113 7.301612 5.795679 5.143023 3.442644 5.014644 3.533991 1.344048 2.663655 1.334572 7.175265 7.104894 8.144922 8.052710 4.759212 8.960673 8.920841 6.336729 2.264933 4.020886 0.000000 5.180284 6.258819 4.979716 5.756339 5.424472 3.748376 1.324995 3.828961 3.543878 2.661662 1.327807 1.337391 6.012954 5.912808 7.197443 7.062155 4.217106 8.149788 8.091072 4.930468 2.259208 4.709012 2.248175 0.000000 8.054852 8.975844 8.270974 8.561911 6.999125 6.458835 4.678051 6.454622 4.740229 2.418587 4.158055 2.430931 8.532894 8.405948 9.443673 9.246419 6.060993 10.173683 10.085223 7.640155 3.627029 4.862631 1.494541 3.629256 0.000000 5.132634 6.523548 4.291680 1.451961 7.022020 2.676168 4.974699 5.410046 6.743014 7.137350 5.424131 6.360325 4.809287 3.695661 6.062895 4.246775 6.321994 6.403667 5.625562 2.365496 6.319332 7.997389 7.107395 5.462423 8.288994 0.000000 4.480126 5.592701 3.643221 4.769057 6.000424 3.452538 1.451440 3.814595 4.863952 4.871733 2.673877 3.586848 5.557398 5.431038 6.881719 6.706700 4.861407 7.916315 7.839952 4.302827 4.014513 6.290432 4.634731 2.386559 5.987607 4.351157 0.000000 2.335022 3.400341 2.542018 4.494615 3.164503 2.602176 3.308355 1.033915 2.507262 3.759206 1.745943 4.079495 3.428501 3.804033 4.545471 5.126803 2.063582 5.689136 5.930144 3.380137 2.451302 3.973845 4.353066 2.883358 5.836044 4.912804 2.838343 0.000000 2.831419 2.446129 4.082732 5.613899 3.075648 5.155338 7.982067 3.820148 5.177105 7.384207 6.295148 8.567397 2.146656 3.412885 1.081499 3.871350 3.825955 2.155347 3.395151 4.698980 6.236920 5.738149 8.438737 7.532679 9.744635 6.935010 7.236063 4.758691 0.000000 4.941526 6.000343 5.095307 2.665872 5.895759 3.626393 7.462442 5.548137 6.603547 7.729380 6.648150 8.123529 3.385461 2.142074 3.873227 1.083184 5.865354 3.397333 2.153935 2.655780 6.891734 7.393057 8.274077 7.301320 9.394844 3.865874 6.944800 5.714231 4.954503 0.000000 4.874557 4.854228 5.895279 6.037533 4.801438 6.110803 9.572648 5.781450 6.761853 8.755371 7.949682 10.006186 3.384620 3.889372 2.145120 3.399405 5.613584 1.083396 2.153873 5.382594 7.780231 7.085535 9.795376 9.095469 10.968992 7.469629 8.925115 6.591690 2.477299 4.296419 0.000000 5.652739 6.211278 6.272219 4.913235 5.984852 5.532153 9.360697 6.446874 7.366016 8.911818 8.096052 9.823760 3.856337 3.400175 3.395157 2.146470 6.441434 2.150998 1.083786 4.626460 8.058989 7.827085 9.732007 9.003492 10.823699 6.252393 8.806319 6.963037 4.294050 2.474711 2.486386 0.000000 5.601799 6.125613 6.606659 7.348831 3.171432 5.323857 6.264722 4.255234 2.123700 2.833934 4.115730 5.101633 5.577655 5.915444 5.882681 6.521607 3.020708 6.471275 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AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;8;9;10;11;12;2;3;4;5;6;7;1;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nS0O0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6939,-.4572,1.5728;-2.2096,-1.4958,2.4598;-1.5833,.9188,2.0646;-2.1954,2.9035,-.853;-.5955,-2.863,.204;-.4298,1.5137,-.7157;2.9336,2.2445,1.0436;-.1133,-.8431,1.1377;1.5233,-2.0357,-.0959;3.5489,-1.2006,-.8649;2.1975,.1344,.5352;4.2533,.9881,-.2716;-2.6818,-.4677,.0662;-2.6387,.5996,-.8453;-3.5706,-1.525,-.0994;-3.5269,.5874,-1.9215;.2073,-1.9665,.4044;-4.4299,-1.5316,-1.1963;-4.4108,-.4752,-2.1012;-1.6267,1.7016,-.7771;2.4499,-.9967,-.1394;1.8844,-3.296,-.7779;4.4231,-.18,-.8942;3.1155,1.0873,.4243;5.666,-.3812,-1.6994;-1.2943,4.042,-.8647;1.7234,2.4291,1.8233;.5592,-.0584,1.107;-3.5951,-2.3286,.624;-3.5099,1.4093,-2.6268;-5.117,-2.3584,-1.3305;-5.0848,-.472,-2.9499;1.7905,-3.1879,-1.8598;2.91,-3.5552,-.5293;1.2158,-4.0772,-.4321;5.3999,-.533,-2.75;6.331,.4772,-1.6153;6.1836,-1.2842,-1.3639;-.716,4.0674,.0595;-.6268,3.9818,-1.7252;-1.9392,4.9146,-.9375;1.8014,3.4394,2.2193;1.6854,1.7064,2.6397;.8452,2.336,1.1855; 0.2726966 0.1381722 0.1173878 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= 704 RedAO= T EigKep= 1.22D-06 NBF= 704 NBsUse= 702 1.00D-06 EigRej= 9.22D-07 NBFU= 702 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= 723 723 723 723 723 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -1705.57994220880 -1705.57994221 1 1.699962283163e+03 -9.782490068318e+03 3.486784567656e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414495161 LenY= 1413960069 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 4.8563 255.31 0.1666 0.000 97 104 0.11714 101 104 -0.12696 101 106 -0.13600 102 104 0.41644 102 106 -0.11460 103 104 0.47738 -1705.40147816 2 Singlet-A 4.9504 250.45 0.0443 0.000 102 104 -0.43926 103 104 0.47560 103 105 0.17558 3 Singlet-A 4.9783 249.05 0.0005 0.000 100 104 0.25674 100 105 0.51199 101 104 0.16077 101 105 0.31483 4 Singlet-A 5.1139 242.45 0.0160 0.000 96 104 0.10257 97 104 0.40069 98 104 0.12932 100 104 -0.15176 101 104 0.39291 101 106 0.10743 102 106 0.24016 5 Singlet-A 5.1725 239.70 0.0039 0.000 99 104 0.34225 99 105 0.58177 6 Singlet-A 5.2021 238.33 0.1407 0.000 98 104 0.11351 98 105 0.11302 103 104 -0.15936 103 105 0.60595 103 107 -0.17537 7 Singlet-A 5.3318 232.54 0.0908 0.000 97 104 0.40812 98 104 0.15859 100 104 0.23084 101 104 -0.37574 102 104 -0.20714 103 107 0.11696 8 Singlet-A 5.3759 230.63 0.0023 0.000 96 104 -0.13972 100 104 0.39244 100 105 -0.14606 100 107 0.38959 101 104 0.19769 101 107 0.24736 9 Singlet-A 5.4701 226.66 0.0008 0.000 99 104 0.41584 99 105 -0.18600 99 107 0.35042 100 104 -0.22356 100 105 0.17337 100 107 0.15932 101 107 0.15289 10 Singlet-A 5.5097 225.03 0.2414 0.000 97 105 0.12291 98 104 -0.34460 98 105 -0.21472 103 105 0.23550 103 107 0.44038 PT66826.500S 2024-09-10T01:43:48.000 -89.09614 -19.18782 -19.18451 -19.14266 -19.14251 -19.13273 -19.12200 -14.38717 -14.36757 -14.33798 -14.32662 -14.32519 -10.34072 -10.32779 -10.32509 -10.31506 -10.27561 -10.23725 -10.22582 -10.22464 -10.22201 -10.20542 -10.20204 -10.20126 -10.19866 -10.19688 -10.16994 -8.15694 -6.12010 -6.11933 -6.11781 -1.14993 -1.13012 -1.11810 -1.09115 -1.04321 -1.04234 -1.03622 -0.97849 -0.94553 -0.92183 -0.90068 -0.89593 -0.80082 -0.79501 -0.76880 -0.74177 -0.73842 -0.73254 -0.71398 -0.68315 -0.65180 -0.63802 -0.63444 -0.61085 -0.60201 -0.58967 -0.57183 -0.56716 -0.54786 -0.53189 -0.52262 -0.51303 -0.50794 -0.50004 -0.49192 -0.48880 -0.48328 -0.47869 -0.47050 -0.46448 -0.45958 -0.45458 -0.45091 -0.43490 -0.42847 -0.42670 -0.41627 -0.41425 -0.41122 -0.40262 -0.40001 -0.39693 -0.39070 -0.38135 -0.37926 -0.37430 -0.37297 -0.36930 -0.35490 -0.34204 -0.33970 -0.33800 -0.32626 -0.32205 -0.31162 -0.30327 -0.29823 -0.29316 -0.28923 -0.28701 -0.28046 -0.27427 -0.07226 -0.05539 -0.04372 -0.04150 -0.00497 0.00231 0.00618 0.01014 0.01444 0.01891 0.02516 0.02890 0.03213 0.03438 0.03672 0.04103 0.04602 0.04878 0.05042 0.05432 0.05690 0.05993 0.06133 0.06269 0.06807 0.07212 0.07481 0.07662 0.08173 0.08456 0.08486 0.08665 0.09352 0.09737 0.09978 0.10303 0.10777 0.11076 0.11299 0.11455 0.11680 0.11986 0.12591 0.12814 0.13141 0.13376 0.13568 0.13976 0.14474 0.14639 0.14860 0.14982 0.15211 0.15679 0.15947 0.16155 0.16480 0.16795 0.17335 0.17497 0.17550 0.17790 0.18152 0.18430 0.18531 0.19194 0.19449 0.19793 0.20061 0.20086 0.20383 0.20659 0.20947 0.21118 0.21362 0.21870 0.22155 0.22435 0.22493 0.22795 0.22973 0.23391 0.23440 0.23557 0.23761 0.24105 0.24294 0.24592 0.24839 0.24948 0.25087 0.25456 0.25938 0.26089 0.26550 0.26736 0.27066 0.27274 0.27617 0.27899 0.28176 0.28390 0.28520 0.28820 0.29090 0.29537 0.29802 0.30271 0.30505 0.30949 0.31025 0.31190 0.31399 0.32136 0.32384 0.32471 0.32917 0.33127 0.33779 0.34214 0.34412 0.34681 0.34835 0.35344 0.35487 0.35755 0.36158 0.36486 0.36946 0.37263 0.38035 0.38331 0.38520 0.38854 0.39263 0.39575 0.40079 0.40327 0.40992 0.41392 0.41700 0.42542 0.42975 0.43263 0.43884 0.44031 0.44157 0.44364 0.45326 0.46040 0.46574 0.46997 0.47349 0.48044 0.48566 0.48959 0.49094 0.50161 0.50297 0.50851 0.51000 0.52069 0.52549 0.53272 0.53477 0.54079 0.54258 0.55223 0.55420 0.56316 0.56652 0.56730 0.56964 0.57926 0.59051 0.59605 0.60132 0.60292 0.61386 0.61846 0.61962 0.62774 0.63598 0.63897 0.64508 0.65100 0.65183 0.65920 0.66983 0.67812 0.68333 0.68693 0.69115 0.69928 0.70169 0.70881 0.70974 0.71519 0.72243 0.72732 0.73527 0.74108 0.74421 0.74740 0.75199 0.75741 0.76095 0.76713 0.77374 0.78379 0.78730 0.79474 0.80454 0.80661 0.80950 0.81866 0.82331 0.82578 0.83967 0.84472 0.85015 0.85266 0.86165 0.87278 0.87889 0.88818 0.89526 0.90297 0.90793 0.91073 0.91751 0.92933 0.94842 0.94909 0.95032 0.96150 0.96386 0.96774 0.97266 0.98107 0.98402 0.99471 1.00096 1.00938 1.01219 1.02009 1.02676 1.03126 1.03590 1.04588 1.05235 1.05673 1.05950 1.06275 1.07592 1.08137 1.08763 1.09179 1.10348 1.10919 1.11740 1.12523 1.12855 1.14091 1.14667 1.16022 1.16905 1.17137 1.18195 1.20107 1.20608 1.21332 1.22008 1.22713 1.23561 1.24141 1.25451 1.25768 1.26793 1.27552 1.27938 1.28706 1.29180 1.29942 1.31104 1.31900 1.32442 1.33235 1.34116 1.34729 1.35725 1.37288 1.37599 1.38041 1.38974 1.39411 1.40866 1.41759 1.43209 1.43901 1.44460 1.45508 1.45776 1.47135 1.47828 1.47901 1.48401 1.50033 1.50957 1.51203 1.52015 1.52434 1.54053 1.54478 1.55567 1.56515 1.56733 1.57140 1.57622 1.58416 1.58634 1.59071 1.59616 1.60990 1.61759 1.62487 1.62788 1.63610 1.65250 1.65442 1.66778 1.67689 1.68200 1.69329 1.69931 1.70404 1.71017 1.72046 1.72628 1.72960 1.73722 1.74416 1.74544 1.75691 1.76000 1.77360 1.78566 1.79223 1.79741 1.80336 1.80867 1.82673 1.83083 1.83853 1.84106 1.84232 1.84851 1.87291 1.88082 1.89958 1.90182 1.90938 1.92254 1.92970 1.94431 1.94912 1.95369 1.96248 1.97178 1.98753 1.99205 2.00944 2.02054 2.02762 2.03048 2.05035 2.05875 2.06754 2.07194 2.08583 2.09238 2.09439 2.10335 2.11354 2.12506 2.13324 2.14741 2.15747 2.16327 2.17961 2.19641 2.21587 2.23607 2.25655 2.27017 2.27898 2.31250 2.31660 2.33067 2.33612 2.34350 2.37509 2.38149 2.38502 2.40739 2.41559 2.42597 2.44833 2.45771 2.46450 2.47397 2.48582 2.48715 2.51624 2.52503 2.52804 2.53150 2.53683 2.54327 2.55521 2.55794 2.56604 2.57434 2.57671 2.58117 2.58683 2.60031 2.60207 2.62515 2.64062 2.64222 2.65836 2.66947 2.67958 2.68982 2.70045 2.72047 2.72689 2.73169 2.73801 2.75048 2.75362 2.76476 2.76840 2.77142 2.77728 2.79219 2.80126 2.81092 2.81685 2.82174 2.82437 2.83304 2.83588 2.84413 2.85103 2.85260 2.85873 2.87025 2.87415 2.88129 2.89168 2.89675 2.90794 2.91282 2.92137 2.92996 2.93163 2.95475 2.96351 2.96481 2.96879 2.98954 3.01295 3.02973 3.04279 3.04459 3.04811 3.06823 3.07978 3.09295 3.10218 3.11935 3.12547 3.14712 3.17932 3.21552 3.21629 3.22561 3.23437 3.24210 3.24520 3.28215 3.30957 3.33906 3.35470 3.36202 3.38823 3.40649 3.41444 3.44586 3.48882 3.52801 3.54457 3.55224 3.57696 3.58850 3.60300 3.61106 3.61613 3.64734 3.69275 3.72515 3.74330 3.75476 3.78553 3.78885 3.79599 3.79922 3.82643 3.84266 3.85343 3.86316 3.88120 3.93068 3.94098 3.95560 3.97286 3.99008 4.01037 4.02517 4.02770 4.06082 4.07943 4.08627 4.12409 4.14369 4.16264 4.28910 4.37601 4.42655 4.46505 4.52261 4.70672 4.78955 4.82825 4.95174 5.00504 5.01675 5.03094 5.06877 5.09491 5.09962 5.10545 5.14555 5.16722 5.18019 5.22691 5.26367 5.31385 5.32151 5.33609 5.36399 5.39267 5.61832 5.80126 5.83824 5.92198 8.21755 17.39095 17.43740 17.59291 23.57301 23.79344 23.83835 23.85566 23.87302 23.88112 23.91846 23.93948 23.94244 23.95108 23.96198 23.98280 24.05043 24.07194 24.16968 35.50574 35.57726 35.61404 35.70174 35.71942 49.88227 49.90119 49.93355 49.95638 50.00884 50.03041 189.33531 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 S O O O O O O N N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.493768 -0.137652 -0.248697 -0.032410 -0.327214 -0.212220 -0.173920 -0.417267 -0.222702 -0.161779 -0.235888 -0.237676 0.064736 0.642195 -0.045007 -0.142564 0.136522 -0.418284 -0.321250 -0.642774 -0.008351 -0.240578 0.107253 0.279705 -0.551857 -0.195435 -0.233620 0.483214 0.200071 0.181214 0.178325 0.178616 0.196511 0.186445 0.195921 0.186927 0.178577 0.182295 0.188768 0.192213 0.183356 0.190276 0.188691 0.191546 0.00000 -0.2133 2.3236 -6.8518 7.2382 -147.4276 -153.3468 -164.3390 -13.1800 19.4785 4.2975 7.6102 1.6910 -9.3012 -13.1800 19.4785 4.2975 -61.5517 95.8494 -40.3730 -16.9000 -87.5051 -101.0486 17.9885 30.5115 -19.0470 0.0447 -7428.6924 -2932.7642 -1699.5237 -62.5965 96.3333 -179.7558 -2.6221 142.7436 25.9264 -1916.4176 -1474.2983 -817.6948 39.7624 68.8846 -22.0073 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ15 ALCAMI 2024-09-10T00:00:00.000 0 Electronic spectrum CONF5 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1705.5799422 RMSD=2.303e-09 PG=C01 [X(C15H17N5O6S1)] 0 1.662005684 -0.3352026751 -1.6344636024 0 2.1404848786 -1.2643600647 -2.6537874608 0 1.6028540907 1.0972579179 -1.9380170622 0 2.2831412942 2.6512409981 1.2161479646 0 0.4736557466 -2.8600501472 -0.5950233641 0 0.4677842229 1.3579351823 0.9006510839 0 -2.8636814135 2.4397668077 -0.7340037796 0 0.0676023534 -0.7174316722 -1.249317807 0 -1.6137101386 -2.0030045109 -0.1802176809 0 -3.6083796018 -1.204169169 0.7000833625 0 -2.2065563247 0.2551838607 -0.5140049313 0 -4.2307577572 1.0684931362 0.4063541407 0 2.6465505953 -0.5828067533 -0.1460696527 0 2.6414124187 0.3542703715 0.8997172505 0 3.4955754127 -1.6846149273 -0.1259797911 0 3.5268430446 0.1660867036 1.9616687797 0 -0.2953040339 -1.916049608 -0.6713126298 0 4.3523749296 -1.86898436 0.9573253098 0 4.3707591255 -0.9427906391 1.9951063817 0 1.6707401712 1.4918971582 0.982584913 0 -2.5014998832 -0.9458093525 0.0045236978 0 -2.0220082672 -3.3289302657 0.3288359796 0 -4.4443903813 -0.1652741693 0.8681562072 0 -3.0890426871 1.2178149077 -0.2739424099 0 -5.6950940421 -0.4263227721 1.6435570834 0 1.4246148211 3.810308028 1.3825415831 0 -1.6462682356 2.6822256665 -1.4861993218 0 -0.5755423114 0.0803641811 -1.111959832 0 3.4915632746 -2.3849151093 -0.9501174395 0 3.539060693 0.8866044148 2.7703668249 0 5.008367845 -2.7309609556 0.9777218945 0 5.0431773133 -1.0775070864 2.8343305236 0 -1.9258456957 -3.3695681429 1.4151428717 0 -3.0560017053 -3.5148471762 0.0513233617 0 -1.3820311502 -4.0810540467 -0.1203613724 0 -5.4363789295 -0.7265161045 2.6636702426 0 -6.3278733126 0.4594905194 1.67696751 0 -6.245081342 -1.256848843 1.1924258857 0 0.8490137382 3.9799848956 0.4719673223 0 0.7539911242 3.6604251323 2.229689657 0 2.1011261068 4.6411198602 1.5689407168 0 -1.6864728792 3.7384696257 -1.7436793697 0 -1.6337316242 2.0739034434 -2.3918520124 0 -0.7731625519 2.4727384431 -0.8695280712 Gaussian 16 10-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 126 C1[X(C15H17N5O6S)] 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 378.2553999999998 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;8;9;10;11;12;2;3;4;5;6;7;1;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nS0O0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.662,-.3352,-1.6345;2.1405,-1.2644,-2.6538;1.6029,1.0973,-1.938;2.2831,2.6512,1.2161;.4737,-2.8601,-.595;.4678,1.3579,.9007;-2.8637,2.4398,-.734;.0676,-.7174,-1.2493;-1.6137,-2.003,-.1802;-3.6084,-1.2042,.7001;-2.2066,.2552,-.514;-4.2308,1.0685,.4064;2.6466,-.5828,-.1461;2.6414,.3543,.8997;3.4956,-1.6846,-.126;3.5268,.1661,1.9617;-.2953,-1.9161,-.6713;4.3524,-1.869,.9573;4.3708,-.9428,1.9951;1.6707,1.4919,.9826;-2.5015,-.9458,.0045;-2.022,-3.3289,.3288;-4.4444,-.1653,.8682;-3.089,1.2178,-.2739;-5.6951,-.4263,1.6436;1.4246,3.8103,1.3825;-1.6463,2.6822,-1.4862;-.5755,.0804,-1.112;3.4916,-2.3849,-.9501;3.5391,.8866,2.7704;5.0084,-2.731,.9777;5.0432,-1.0775,2.8343;-1.9258,-3.3696,1.4151;-3.056,-3.5148,.0513;-1.382,-4.0811,-.1204;-5.4364,-.7265,2.6637;-6.3279,.4595,1.677;-6.2451,-1.2568,1.1924;.849,3.98,.472;.754,3.6604,2.2297;2.1011,4.6411,1.5689;-1.6865,3.7385,-1.7437;-1.6337,2.0739,-2.3919;-.7732,2.4727,-.8695; 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 CONF5 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 32 16 16 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 0 0 0 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 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 1376 A 1214 A 1214 1767 1376 103 103 2890.2134706606 44 44 44 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 -0.0538339732 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 1.459896 0.000000 1.465465 2.525592 0.000000 4.175002 5.507148 3.581398 0.000000 2.977829 3.092419 4.328858 6.076916 0.000000 3.274093 4.723176 3.068285 2.251155 4.475319 0.000000 5.384527 6.515198 4.816837 5.507958 6.264599 3.865374 0.000000 1.684208 2.562910 2.474753 4.726001 2.276795 3.014906 4.338879 0.000000 3.953063 4.556108 4.800809 6.228747 2.294273 4.098391 4.648368 2.371178 0.000000 5.829423 6.655938 6.277985 7.059782 4.591542 4.818684 3.986157 4.189263 2.322019 0.000000 4.070597 5.077839 4.153132 5.375119 4.110326 3.220157 2.291859 2.580400 2.358452 2.359837 0.000000 6.392180 7.443078 6.287124 6.752165 6.210291 4.733329 2.247155 4.940311 4.077634 2.374579 2.367683 0.000000 1.801653 2.647502 2.668894 3.527998 3.179445 3.099859 6.312232 2.808248 4.490874 6.342414 4.938649 7.094317 0.000000 2.802978 3.936787 3.111811 2.346180 4.155150 2.394160 6.109370 3.520141 4.982878 6.444260 5.050864 6.926777 1.404212 0.000000 2.731010 2.898740 3.821608 4.697973 3.276225 4.413457 7.603970 3.734746 5.119484 7.167941 6.035536 8.219441 1.391125 2.436945 0.000000 4.081798 5.026987 4.447062 2.877253 5.001613 3.450232 7.298978 4.801811 5.976447 7.374320 6.245700 7.963273 2.403813 1.395400 2.790045 0.000000 2.694030 3.207487 3.779890 5.574140 1.219941 3.711112 5.057038 1.379303 1.409585 3.655676 2.896875 5.055359 3.272297 4.030731 3.836889 5.086914 0.000000 4.038309 4.277635 4.974079 4.978067 4.293770 5.050373 8.573062 4.955262 6.075042 7.992607 7.049573 9.088592 2.404490 2.805989 1.393430 2.414896 4.924997 0.000000 4.569495 5.166212 5.224228 4.228710 5.056884 4.660942 8.439601 5.393907 6.455227 8.087772 7.140859 8.975271 2.772565 2.423404 2.411484 1.393887 5.461609 1.391101 0.000000 3.191757 4.587027 2.947925 1.331790 4.781350 1.213162 4.940254 3.525986 4.934983 5.934449 4.336204 5.944661 2.555477 1.497754 3.827423 2.482236 4.267881 4.299689 3.773991 0.000000 4.515960 5.358742 4.979288 6.107340 3.588220 3.863539 3.484067 2.867850 1.392825 1.332567 1.340988 2.684998 5.163029 5.379696 6.043821 6.434877 2.503082 6.981095 7.154745 4.930173 0.000000 5.137014 5.521308 6.153811 7.421865 2.702166 5.337860 5.925868 3.698238 1.477810 2.677500 3.686504 4.921577 5.437111 5.969871 5.775323 6.758035 2.445002 6.569566 7.024072 6.107713 2.452418 0.000000 6.601519 7.548024 6.785113 7.301612 5.795679 5.143023 3.442644 5.014644 3.533991 1.344048 2.663655 1.334572 7.175265 7.104894 8.144922 8.052710 4.759212 8.960673 8.920841 6.336729 2.264933 4.020886 0.000000 5.180284 6.258819 4.979716 5.756339 5.424472 3.748376 1.324995 3.828961 3.543878 2.661662 1.327807 1.337391 6.012954 5.912808 7.197443 7.062155 4.217106 8.149788 8.091072 4.930468 2.259208 4.709012 2.248175 0.000000 8.054852 8.975844 8.270974 8.561911 6.999125 6.458835 4.678051 6.454622 4.740229 2.418587 4.158055 2.430931 8.532894 8.405948 9.443673 9.246419 6.060993 10.173683 10.085223 7.640155 3.627029 4.862631 1.494541 3.629256 0.000000 5.132634 6.523548 4.291680 1.451961 7.022020 2.676168 4.974699 5.410046 6.743014 7.137350 5.424131 6.360325 4.809287 3.695661 6.062895 4.246775 6.321994 6.403667 5.625562 2.365496 6.319332 7.997389 7.107395 5.462423 8.288994 0.000000 4.480126 5.592701 3.643221 4.769057 6.000424 3.452538 1.451440 3.814595 4.863952 4.871733 2.673877 3.586848 5.557398 5.431038 6.881719 6.706700 4.861407 7.916315 7.839952 4.302827 4.014513 6.290432 4.634731 2.386559 5.987607 4.351157 0.000000 2.335022 3.400341 2.542018 4.494615 3.164503 2.602176 3.308355 1.033915 2.507262 3.759206 1.745943 4.079495 3.428501 3.804033 4.545471 5.126803 2.063582 5.689136 5.930144 3.380137 2.451302 3.973845 4.353066 2.883358 5.836044 4.912804 2.838343 0.000000 2.831419 2.446129 4.082732 5.613899 3.075648 5.155338 7.982067 3.820148 5.177105 7.384207 6.295148 8.567397 2.146656 3.412885 1.081499 3.871350 3.825955 2.155347 3.395151 4.698980 6.236920 5.738149 8.438737 7.532679 9.744635 6.935010 7.236063 4.758691 0.000000 4.941526 6.000343 5.095307 2.665872 5.895759 3.626393 7.462442 5.548137 6.603547 7.729380 6.648150 8.123529 3.385461 2.142074 3.873227 1.083184 5.865354 3.397333 2.153935 2.655780 6.891734 7.393057 8.274077 7.301320 9.394844 3.865874 6.944800 5.714231 4.954503 0.000000 4.874557 4.854228 5.895279 6.037533 4.801438 6.110803 9.572648 5.781450 6.761853 8.755371 7.949682 10.006186 3.384620 3.889372 2.145120 3.399405 5.613584 1.083396 2.153873 5.382594 7.780231 7.085535 9.795376 9.095469 10.968992 7.469629 8.925115 6.591690 2.477299 4.296419 0.000000 5.652739 6.211278 6.272219 4.913235 5.984852 5.532153 9.360697 6.446874 7.366016 8.911818 8.096052 9.823760 3.856337 3.400175 3.395157 2.146470 6.441434 2.150998 1.083786 4.626460 8.058989 7.827085 9.732007 9.003492 10.823699 6.252393 8.806319 6.963037 4.294050 2.474711 2.486386 0.000000 5.601799 6.125613 6.606659 7.348831 3.171432 5.323857 6.264722 4.255234 2.123700 2.833934 4.115730 5.101633 5.577655 5.915444 5.882681 6.521607 3.020708 6.471275 6.772949 6.062704 2.862836 1.091312 4.112148 5.024950 4.787703 7.923211 6.717154 4.484596 5.992689 7.058104 6.977283 7.472277 0.000000 5.933937 6.275810 6.850834 8.239169 3.647603 6.073091 6.009256 4.390228 2.102257 2.462772 3.905674 4.744798 6.415211 6.939047 6.804730 7.780266 3.271056 7.642889 8.096329 6.948153 2.628615 1.086610 3.716783 4.743941 4.363370 8.689417 6.538734 4.520116 6.719393 8.382173 8.155167 8.904070 1.777178 0.000000 5.058663 5.173020 6.247266 7.780973 2.271504 5.834971 6.715128 3.832745 2.091781 3.729105 4.431451 5.908512 5.335529 6.074600 5.434519 6.816898 2.484304 6.240038 6.886109 6.449317 3.331451 1.084914 5.068387 5.569155 5.922076 8.509382 6.904874 4.353285 5.226596 7.566445 6.623121 7.683411 1.777560 1.775456 0.000000 8.307475 9.272189 8.605375 8.549594 7.078104 6.504792 5.309266 6.753175 4.932537 2.724960 4.636066 3.125869 8.558565 8.338486 9.406376 9.034871 6.242416 10.001827 9.832279 7.632729 3.966442 4.886915 2.126712 4.233200 1.094386 8.324500 6.573118 6.207590 9.773326 9.119872 10.768145 10.486821 4.568193 4.501704 5.953276 0.000000 8.685349 9.666447 8.739067 8.897511 7.902031 6.898611 4.662071 7.130947 5.633503 3.334323 4.671976 2.526507 9.216840 9.003515 10.215085 9.863193 6.895615 10.954788 10.794829 8.094804 4.406027 5.891525 2.142899 3.856310 1.089124 8.450783 6.071540 6.403996 10.555262 9.936515 11.797385 11.532677 5.840213 5.398446 6.950417 1.781841 0.000000 8.447648 9.225570 8.771065 9.381061 7.134890 7.210048 5.367491 6.789923 4.887791 2.682792 4.637654 3.175315 9.017041 9.036103 9.838779 9.904897 6.269603 10.617724 10.650774 8.382116 3.939830 4.782641 2.130534 4.270220 1.093517 9.194371 6.621210 6.264344 10.033209 10.139710 11.351618 11.408453 4.813417 4.070737 5.774842 1.760628 1.785345 0.000000 4.870200 6.240304 3.832286 2.091910 6.932925 2.684073 4.196516 5.063511 6.502808 6.840749 4.917600 5.855354 4.942891 4.067120 6.280885 4.892423 6.113900 6.835170 6.241503 2.669559 5.975608 7.853884 6.735003 4.867674 7.975808 1.090528 3.427102 4.443560 7.036856 4.699787 7.911562 6.982120 7.912355 8.461595 8.385032 8.152354 8.084158 8.847015 0.000000 5.632159 7.072780 4.965901 2.093805 7.111553 2.673896 4.833326 5.633849 6.594551 6.710756 5.280944 5.906808 5.218336 4.032598 6.452512 4.468886 6.372904 6.718753 5.858808 2.664247 6.063578 7.756965 6.596432 5.196482 7.657399 1.090807 4.530557 5.074556 7.358778 3.967748 7.779265 6.419557 7.567418 8.411056 8.367546 7.599623 7.791296 8.616410 1.789060 0.000000 5.934510 7.260005 5.010587 2.029091 7.974895 3.727428 5.899053 6.386852 7.810503 8.217102 6.490857 7.362610 5.525229 4.372282 6.695683 4.713048 7.331990 6.915465 6.042591 3.232128 7.405764 9.058686 8.150847 6.484835 9.298688 1.087502 5.216715 5.928935 7.592374 4.196125 7.946645 6.554355 8.967234 9.768261 9.542664 9.317936 9.409874 10.226777 1.791155 1.792519 0.000000 5.274376 6.364134 4.222966 5.069564 7.037473 4.159357 2.022843 4.814170 5.950986 5.839125 3.730398 4.269052 6.324625 6.096798 7.673358 7.325994 5.921056 8.672177 8.519553 4.873447 5.065861 7.372655 5.446743 3.237442 6.699844 4.411041 1.087917 3.874916 8.058389 7.471007 9.699508 9.457272 7.782009 7.596595 7.992046 7.309078 6.632882 7.372573 3.375813 4.663648 5.112156 0.000000 4.152025 5.045525 3.411054 5.356573 5.658054 3.971090 2.096448 3.462871 4.638201 4.919864 2.676225 3.947829 5.515656 5.662899 6.750587 7.016013 4.546578 7.911816 8.024946 4.758686 3.951494 6.061643 4.851945 2.708571 6.247425 5.158937 1.091064 2.594627 6.944660 7.403780 8.863308 9.045744 6.649054 6.263074 6.565556 6.918149 6.418457 6.723504 4.242479 5.438467 6.018940 1.787090 0.000000 3.794694 5.063480 2.946026 3.704443 5.483479 2.432338 2.095167 3.320890 4.605860 4.901202 2.664313 3.943950 4.642649 4.390610 6.004879 5.641486 4.419174 6.961256 6.806754 3.219477 3.929069 6.054342 4.843198 2.700529 6.240638 3.419230 1.089257 2.412733 6.464610 5.861734 7.994805 7.755812 6.378162 6.473832 6.624513 6.668156 6.433710 6.935659 2.588988 3.653484 4.348510 1.788953 1.793633 0.000000 C15H17N5O6S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 378.2553999999998 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;8;9;10;11;12;2;3;4;5;6;7;1;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nS0O0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6939,-.4572,1.5728;-2.2096,-1.4958,2.4598;-1.5833,.9188,2.0646;-2.1954,2.9035,-.853;-.5955,-2.863,.204;-.4298,1.5137,-.7157;2.9336,2.2445,1.0436;-.1133,-.8431,1.1377;1.5233,-2.0357,-.0959;3.5489,-1.2006,-.8649;2.1975,.1344,.5352;4.2533,.9881,-.2716;-2.6818,-.4677,.0662;-2.6387,.5996,-.8453;-3.5706,-1.525,-.0994;-3.5269,.5874,-1.9215;.2073,-1.9665,.4044;-4.4299,-1.5316,-1.1963;-4.4108,-.4752,-2.1012;-1.6267,1.7016,-.7771;2.4499,-.9967,-.1394;1.8844,-3.296,-.7779;4.4231,-.18,-.8942;3.1155,1.0873,.4243;5.666,-.3812,-1.6994;-1.2943,4.042,-.8647;1.7234,2.4291,1.8233;.5592,-.0584,1.107;-3.5951,-2.3286,.624;-3.5099,1.4093,-2.6268;-5.117,-2.3584,-1.3305;-5.0848,-.472,-2.9499;1.7905,-3.1879,-1.8598;2.91,-3.5552,-.5293;1.2158,-4.0772,-.4321;5.3999,-.533,-2.75;6.331,.4772,-1.6153;6.1836,-1.2842,-1.3639;-.716,4.0674,.0595;-.6268,3.9818,-1.7252;-1.9392,4.9146,-.9375;1.8014,3.4394,2.2193;1.6854,1.7064,2.6397;.8452,2.336,1.1855; 0.2726966 0.1381722 0.1173878 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= 1214 RedAO= T EigKep= 1.10D-06 NBF= 1214 NBsUse= 1211 1.00D-06 EigRej= 7.87D-07 NBFU= 1211 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= 1347 1347 1347 1347 1347 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -1705.58494618138 -1705.72072893277 -0.135782751382 -1705.71705365415 0.003675278620 -1705.72351415322 -0.006460499070 -1705.72366172489 -0.000147571673 -1705.72367751968 -0.000015794787 -1705.72367960880 -0.000002089120 -1705.72367980332 -0.000000194521 -1705.72367983225 -0.000000028932 -1705.72367983407 -0.000000001820 -1705.72367983423 -0.000000000164 -1705.72367983401 0.000000000223 -1705.72367983 12 1.699390223580e+03 -9.783041769865e+03 3.487764591161e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1411767493 LenY= 1409872741 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. PT58201.700S 2024-09-10T03:46:10.000 -89.07497 -19.18668 -19.18362 -19.13998 -19.13995 -19.13001 -19.11957 -14.38499 -14.36405 -14.33479 -14.32403 -14.32253 -10.33614 -10.32339 -10.32109 -10.31131 -10.27281 -10.23289 -10.22286 -10.22237 -10.21976 -10.20253 -10.19970 -10.19919 -10.19656 -10.19447 -10.16832 -8.12966 -6.09374 -6.09181 -6.09152 -1.13497 -1.12531 -1.11405 -1.08559 -1.03843 -1.03767 -1.02493 -0.97445 -0.93968 -0.91746 -0.89655 -0.89220 -0.79736 -0.79066 -0.76619 -0.73831 -0.73563 -0.72912 -0.70987 -0.67835 -0.64872 -0.63509 -0.62984 -0.60704 -0.59831 -0.58593 -0.56849 -0.56298 -0.54357 -0.52858 -0.51790 -0.51056 -0.50496 -0.49801 -0.48997 -0.48493 -0.48022 -0.47592 -0.46711 -0.46188 -0.45743 -0.45307 -0.44924 -0.43306 -0.42684 -0.42478 -0.41496 -0.41282 -0.40968 -0.40059 -0.39913 -0.39512 -0.38888 -0.37913 -0.37786 -0.37282 -0.37178 -0.36844 -0.35386 -0.34060 -0.33878 -0.33667 -0.32506 -0.32066 -0.30956 -0.30151 -0.29701 -0.29119 -0.28759 -0.28546 -0.27918 -0.27317 -0.07143 -0.05394 -0.04285 -0.03957 -0.00441 0.00272 0.00639 0.01102 0.01355 0.01898 0.02449 0.02824 0.03102 0.03485 0.03569 0.04093 0.04524 0.04863 0.04990 0.05576 0.05591 0.06009 0.06022 0.06237 0.06730 0.07148 0.07386 0.07568 0.07979 0.08278 0.08355 0.08564 0.09302 0.09532 0.09881 0.10260 0.10631 0.10832 0.11157 0.11291 0.11498 0.11799 0.12479 0.12588 0.12930 0.13202 0.13278 0.13792 0.14364 0.14409 0.14636 0.14736 0.15010 0.15349 0.15619 0.15860 0.16196 0.16507 0.17041 0.17173 0.17283 0.17471 0.17847 0.18100 0.18177 0.18737 0.18981 0.19274 0.19407 0.19671 0.19941 0.20142 0.20345 0.20545 0.20906 0.21404 0.21632 0.21904 0.22011 0.22069 0.22414 0.22615 0.22913 0.22931 0.23234 0.23537 0.23744 0.23864 0.24212 0.24338 0.24594 0.24832 0.25114 0.25387 0.25697 0.25827 0.26411 0.26548 0.26854 0.27091 0.27140 0.27341 0.27676 0.28057 0.28287 0.28433 0.28930 0.29197 0.29363 0.29564 0.29980 0.30074 0.30348 0.30589 0.31083 0.31115 0.31307 0.31879 0.32245 0.32504 0.32957 0.33131 0.33346 0.33570 0.33719 0.34183 0.34421 0.34591 0.34764 0.35059 0.35273 0.35720 0.36007 0.36214 0.36494 0.37020 0.37155 0.37369 0.37527 0.37815 0.38346 0.38606 0.39265 0.39510 0.40019 0.40446 0.40586 0.41080 0.41336 0.41458 0.41926 0.42183 0.42569 0.42631 0.42942 0.43211 0.43853 0.44008 0.44655 0.44935 0.45298 0.45474 0.45866 0.46178 0.46486 0.46585 0.47137 0.47443 0.47597 0.48050 0.48397 0.48764 0.49273 0.49489 0.49705 0.49904 0.50186 0.50712 0.51109 0.51660 0.51899 0.52332 0.52388 0.52922 0.53201 0.53642 0.54205 0.54653 0.55135 0.55590 0.56130 0.56462 0.56631 0.56873 0.57316 0.57485 0.57899 0.58635 0.58926 0.59251 0.59699 0.60042 0.60076 0.60379 0.61165 0.61378 0.61625 0.61827 0.62030 0.63025 0.63212 0.63358 0.63901 0.64166 0.64702 0.64987 0.65289 0.65972 0.66041 0.66824 0.66986 0.67398 0.67481 0.68118 0.68329 0.69064 0.69293 0.69441 0.69705 0.70141 0.70242 0.70728 0.70876 0.71290 0.71609 0.71859 0.72060 0.72344 0.72911 0.73235 0.73707 0.73961 0.74226 0.74255 0.75081 0.75281 0.75767 0.76295 0.76588 0.77096 0.77383 0.77939 0.78566 0.79012 0.79197 0.79933 0.80251 0.80455 0.81251 0.81626 0.81919 0.82574 0.82748 0.83129 0.83836 0.84310 0.84716 0.85012 0.85349 0.85732 0.86050 0.86496 0.86877 0.87270 0.87673 0.87912 0.88777 0.89558 0.89703 0.89768 0.90168 0.90555 0.91224 0.91688 0.92238 0.92727 0.93318 0.93577 0.93910 0.94755 0.95233 0.96385 0.96669 0.97123 0.97512 0.97671 0.97835 0.99209 0.99283 0.99865 1.00092 1.00635 1.00782 1.01287 1.01683 1.02189 1.02446 1.02791 1.03140 1.03711 1.03834 1.04386 1.04678 1.05036 1.05535 1.05819 1.06764 1.07076 1.07528 1.07954 1.08361 1.08636 1.08796 1.09151 1.10143 1.10461 1.10624 1.11187 1.11364 1.11688 1.11880 1.12465 1.12773 1.13672 1.13836 1.14189 1.14711 1.14825 1.15167 1.15857 1.16213 1.16396 1.16883 1.17184 1.17769 1.18344 1.18520 1.18690 1.18997 1.19499 1.19691 1.20136 1.20764 1.21234 1.21613 1.21822 1.22517 1.22962 1.23112 1.23550 1.24026 1.24313 1.25230 1.25611 1.25735 1.26135 1.26337 1.27162 1.27196 1.27650 1.27947 1.28641 1.28796 1.29402 1.29811 1.30021 1.30685 1.30842 1.31596 1.32122 1.32442 1.32988 1.33457 1.33933 1.34101 1.34421 1.34532 1.35261 1.35866 1.36098 1.36487 1.36842 1.37448 1.38005 1.38501 1.38770 1.39014 1.39124 1.40185 1.40631 1.40966 1.41132 1.41627 1.41894 1.42243 1.42724 1.43422 1.44172 1.44645 1.45223 1.45863 1.46380 1.46949 1.47597 1.47694 1.48174 1.48650 1.49075 1.49685 1.50090 1.50893 1.51885 1.52017 1.52744 1.52851 1.53682 1.54300 1.54660 1.55625 1.56075 1.56651 1.57722 1.58696 1.59029 1.60014 1.60843 1.61644 1.62570 1.62932 1.63785 1.64495 1.65443 1.65730 1.66509 1.67009 1.67560 1.67651 1.68323 1.68598 1.69847 1.70585 1.71059 1.71991 1.72757 1.73510 1.74149 1.75115 1.75558 1.76281 1.77332 1.77905 1.78360 1.79430 1.79991 1.81057 1.82385 1.82463 1.83430 1.83878 1.84064 1.85885 1.86295 1.86788 1.88124 1.89414 1.89760 1.90631 1.91801 1.92031 1.92460 1.93720 1.94096 1.94589 1.95366 1.95846 1.96210 1.96644 1.97004 1.98177 1.98368 1.98653 1.99390 1.99573 2.00459 2.01593 2.02082 2.02835 2.03198 2.03602 2.04043 2.05452 2.06008 2.06297 2.07047 2.07659 2.07958 2.08247 2.09497 2.10333 2.10851 2.11842 2.12038 2.12616 2.13666 2.14009 2.14901 2.16484 2.16796 2.17597 2.18097 2.19132 2.19578 2.19715 2.20603 2.21641 2.23589 2.24189 2.25566 2.26598 2.27529 2.29084 2.30074 2.31124 2.32198 2.33696 2.34577 2.35753 2.36323 2.37919 2.38867 2.39797 2.40240 2.40683 2.41471 2.42658 2.43583 2.44824 2.45739 2.46878 2.48292 2.48617 2.50357 2.50894 2.52088 2.52616 2.52980 2.54167 2.54558 2.55875 2.56466 2.58495 2.59516 2.61710 2.64543 2.64853 2.65748 2.66530 2.67486 2.68572 2.69643 2.72979 2.73853 2.74405 2.75809 2.76552 2.77260 2.77689 2.78357 2.78771 2.79493 2.79892 2.81005 2.81750 2.82249 2.82540 2.83279 2.83968 2.85283 2.85493 2.86434 2.86740 2.87095 2.88140 2.89439 2.89868 2.90153 2.90624 2.90789 2.91426 2.92664 2.93164 2.93484 2.93883 2.94089 2.94877 2.95795 2.95998 2.96670 2.96879 2.97234 2.98666 2.99068 2.99684 3.00512 3.01229 3.01571 3.02212 3.02611 3.03717 3.04076 3.04267 3.04742 3.06005 3.07178 3.07572 3.08100 3.09045 3.09309 3.11293 3.11696 3.12538 3.13556 3.14365 3.15213 3.16071 3.17650 3.18610 3.19441 3.20328 3.20979 3.22418 3.22643 3.23295 3.24778 3.25152 3.26321 3.26725 3.27254 3.28277 3.28540 3.29947 3.30332 3.31097 3.31465 3.32081 3.33140 3.33600 3.34310 3.35045 3.35773 3.36235 3.37063 3.37725 3.38454 3.38888 3.40067 3.40277 3.42029 3.42272 3.43182 3.43778 3.45254 3.45816 3.46196 3.46938 3.47812 3.49377 3.49524 3.50203 3.50761 3.52484 3.52741 3.53327 3.53817 3.55383 3.55729 3.55909 3.56885 3.57682 3.57763 3.57807 3.58586 3.58892 3.59507 3.59937 3.60612 3.61292 3.62069 3.63087 3.63239 3.64459 3.65006 3.65334 3.66016 3.66459 3.67700 3.68615 3.69614 3.69757 3.70452 3.71324 3.71798 3.72181 3.73083 3.73485 3.73687 3.74723 3.75394 3.75765 3.77615 3.78467 3.79078 3.79820 3.80283 3.81092 3.81784 3.82794 3.83968 3.85360 3.87052 3.88306 3.89412 3.90821 3.91289 3.92200 3.93006 3.93895 3.94243 3.94879 3.96546 3.97263 3.98229 3.98838 4.00318 4.00894 4.02665 4.04080 4.05283 4.06110 4.08489 4.10180 4.10392 4.11255 4.13794 4.16191 4.16361 4.17258 4.18108 4.18692 4.20039 4.20562 4.20980 4.21188 4.22502 4.22788 4.23265 4.24865 4.24979 4.25568 4.25977 4.26951 4.27503 4.28176 4.28764 4.29258 4.30174 4.31707 4.32382 4.32653 4.33210 4.34400 4.34788 4.35123 4.35959 4.36550 4.37597 4.38591 4.39651 4.40278 4.41933 4.42440 4.42677 4.43024 4.43694 4.44394 4.44717 4.45125 4.45819 4.46253 4.47726 4.48784 4.49429 4.49637 4.50396 4.51358 4.52302 4.53207 4.54341 4.54644 4.54924 4.55668 4.57602 4.58739 4.59225 4.59850 4.60357 4.61543 4.61893 4.63629 4.63994 4.66814 4.68368 4.69556 4.70091 4.70350 4.72140 4.73084 4.74719 4.75378 4.76975 4.77397 4.78817 4.80306 4.81755 4.82119 4.85293 4.90891 4.91246 4.93125 4.93368 4.94303 4.94722 4.96626 4.97250 4.98511 5.00654 5.02746 5.04009 5.04314 5.04685 5.06092 5.08075 5.09351 5.10901 5.11516 5.12273 5.13062 5.13831 5.15690 5.16572 5.16989 5.19251 5.20008 5.20365 5.22176 5.23613 5.24190 5.25917 5.26966 5.27880 5.28516 5.30241 5.31429 5.32195 5.33390 5.34569 5.39127 5.39667 5.40638 5.42632 5.44255 5.46021 5.47795 5.48806 5.49477 5.50157 5.51639 5.55557 5.56609 5.57469 5.59014 5.61890 5.64079 5.66592 5.66928 5.67780 5.68469 5.69232 5.69773 5.73223 5.74253 5.74834 5.75866 5.76500 5.77448 5.77819 5.79767 5.81852 5.83154 5.85740 5.86257 5.86988 5.88427 5.89384 5.90414 5.91344 5.92221 5.94559 5.96412 5.98055 5.99276 6.02746 6.04824 6.07197 6.07703 6.12982 6.14183 6.19357 6.20983 6.27756 6.30149 6.31365 6.35863 6.38037 6.38128 6.46876 6.52152 6.56324 6.59073 6.63842 6.71567 6.87001 6.93879 6.94853 6.99507 7.07106 7.07996 7.12042 7.14113 7.14557 7.15680 7.17873 7.23768 7.25740 7.26622 7.27638 7.28096 7.29509 7.30592 7.30634 7.32158 7.32783 7.35442 7.36524 7.37170 7.37405 7.37735 7.38383 7.39507 7.39942 7.40833 7.41364 7.43289 7.43759 7.44268 7.46376 7.48004 7.49455 7.50014 7.56443 7.57727 7.58808 7.60851 7.63113 7.66296 7.67249 7.69949 7.79888 7.85286 7.86343 7.87789 7.89404 7.89961 7.93465 7.93718 7.93941 7.94526 7.94977 7.95730 7.96789 7.97139 7.99607 8.00109 8.05843 8.08080 8.11336 8.14298 8.16270 8.19249 8.21667 8.23481 8.25320 8.27772 8.30241 8.30913 8.35238 8.42549 8.45157 8.48244 8.53036 8.67714 9.20486 9.36883 10.33339 10.37618 10.41561 10.44474 10.48777 10.52146 10.53038 10.56598 10.58363 10.65433 10.68286 10.69821 10.72175 10.73244 10.83092 10.93118 11.01879 11.08221 11.21622 11.22943 11.28028 11.31866 11.50675 11.52335 11.81534 14.35450 14.37821 14.39276 14.40832 14.41502 14.42472 14.43565 14.44713 14.45757 14.46495 14.47352 14.48246 14.49292 14.50052 14.50624 14.52203 14.54034 14.54268 14.67505 14.68509 14.71470 14.77772 14.79780 14.87219 14.95786 15.03104 15.08686 15.10039 15.10438 15.23651 17.88243 17.98268 18.29849 23.98105 24.29379 24.30419 24.37165 24.42360 24.92451 24.95347 25.04280 25.13226 25.16749 25.19577 25.24300 25.35192 25.38581 25.77550 35.99670 36.11842 36.30507 36.30842 36.44484 50.09560 50.19602 50.23896 50.28846 50.48336 50.49761 190.23450 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 S O O O O O O N N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.882105 -0.604524 -0.522786 -0.581006 -0.811823 -0.646065 -0.679724 -0.644746 -0.820421 -0.963541 -1.022878 -1.061160 0.189844 0.543475 -0.162252 -0.483633 1.342419 -0.209948 -0.305847 0.631694 1.402736 -0.181989 0.724384 1.300401 -0.367279 -0.063645 -0.244172 0.484109 0.174422 0.162058 0.162116 0.161986 0.158734 0.175517 0.183080 0.175565 0.162412 0.172689 0.193479 0.179753 0.161674 0.166734 0.194760 0.291294 -0.00000 -0.1479 2.4158 -6.6047 7.0342 -146.4333 -152.4184 -163.3939 -12.9410 19.0800 4.1871 7.6485 1.6635 -9.3120 -12.9410 19.0800 4.1871 -58.9357 95.4401 -36.7972 -16.9457 -83.2359 -97.9352 17.3866 29.5922 -16.5239 0.6905 -7406.7797 -2935.3361 -1689.7115 -60.0153 89.4188 -174.6296 -5.0061 135.4233 22.8484 -1904.0020 -1471.0391 -813.3508 37.8241 67.2144 -19.8883 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ15 ALCAMI 2024-09-10T00:00:00.000 0 Single Point CONF5 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1705.7236798 RMSD=5.804e-09 Dipole=0.0891808,0.5925713,2.701813 Quadrupole=6.3453401,1.359642,-7.7049821,7.4744331,15.2145847,-2.5097059 PG=C01 [X(C15H17N5O6S1)] 0 1.662005684 -0.3352026751 -1.6344636024 0 2.1404848786 -1.2643600647 -2.6537874608 0 1.6028540907 1.0972579179 -1.9380170622 0 2.2831412942 2.6512409981 1.2161479646 0 0.4736557466 -2.8600501472 -0.5950233641 0 0.4677842229 1.3579351823 0.9006510839 0 -2.8636814135 2.4397668077 -0.7340037796 0 0.0676023534 -0.7174316722 -1.249317807 0 -1.6137101386 -2.0030045109 -0.1802176809 0 -3.6083796018 -1.204169169 0.7000833625 0 -2.2065563247 0.2551838607 -0.5140049313 0 -4.2307577572 1.0684931362 0.4063541407 0 2.6465505953 -0.5828067533 -0.1460696527 0 2.6414124187 0.3542703715 0.8997172505 0 3.4955754127 -1.6846149273 -0.1259797911 0 3.5268430446 0.1660867036 1.9616687797 0 -0.2953040339 -1.916049608 -0.6713126298 0 4.3523749296 -1.86898436 0.9573253098 0 4.3707591255 -0.9427906391 1.9951063817 0 1.6707401712 1.4918971582 0.982584913 0 -2.5014998832 -0.9458093525 0.0045236978 0 -2.0220082672 -3.3289302657 0.3288359796 0 -4.4443903813 -0.1652741693 0.8681562072 0 -3.0890426871 1.2178149077 -0.2739424099 0 -5.6950940421 -0.4263227721 1.6435570834 0 1.4246148211 3.810308028 1.3825415831 0 -1.6462682356 2.6822256665 -1.4861993218 0 -0.5755423114 0.0803641811 -1.111959832 0 3.4915632746 -2.3849151093 -0.9501174395 0 3.539060693 0.8866044148 2.7703668249 0 5.008367845 -2.7309609556 0.9777218945 0 5.0431773133 -1.0775070864 2.8343305236 0 -1.9258456957 -3.3695681429 1.4151428717 0 -3.0560017053 -3.5148471762 0.0513233617 0 -1.3820311502 -4.0810540467 -0.1203613724 0 -5.4363789295 -0.7265161045 2.6636702426 0 -6.3278733126 0.4594905194 1.67696751 0 -6.245081342 -1.256848843 1.1924258857 0 0.8490137382 3.9799848956 0.4719673223 0 0.7539911242 3.6604251323 2.229689657 0 2.1011261068 4.6411198602 1.5689407168 0 -1.6864728792 3.7384696257 -1.7436793697 0 -1.6337316242 2.0739034434 -2.3918520124 0 -0.7731625519 2.4727384431 -0.8695280712