Gaussian 16 GINC-FUENLABRADA DAVIDVAR Optimization Prometryne/ CONF7 water EM64L-G16RevC.01 8-Mar-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 35 35 65 65 474 (5D, 7F) 6-311+G(d,p) 99 99 C1[X(C10H19N5S)] C1[X(C10H19N5S)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 222.20549999999992 0 1 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;2;3;4;5;6;1;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nS0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.5547,-.841,-.0362;-1.2524,-1.9297,-.1789;.0226,2.4795,-.3014;-.6835,.2963,-.2029;1.6203,.8599,-.1645;.9617,-1.4088,-.091;-2.6869,-1.705,-.1217;-1.313,3.0463,-.2062;-3.1726,-1.5494,1.3134;-3.3931,-2.8507,-.8266;-1.3254,4.3967,-.9025;-1.7733,3.1636,1.2411;-.3142,-.9796,-.1514;.3154,1.1778,-.2145;1.8515,-.4404,-.1014;3.5517,-2.6407,.0595;-2.8954,-.7829,-.6636;-1.9908,2.3776,-.7366;-.9277,-2.8778,-.0614;.8011,3.1159,-.2163;-4.2425,-1.3382,1.3338;-2.662,-.7299,1.8203;-3.0003,-2.4631,1.8853;-3.1855,-3.8046,-.3365;-4.4717,-2.6971,-.8067;-3.0856,-2.9294,-1.8696;-1.0566,4.3084,-1.9553;-2.3198,4.8388,-.8476;-.6277,5.0918,-.4299;-1.7553,2.1972,1.7457;-2.7944,3.5441,1.2878;-1.1337,3.8504,1.7989;3.1054,-3.091,-.8232;3.0455,-2.9949,.954;4.5977,-2.9388,.1116; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/davidvar/opt-b3lyp-pople.com-4912556/Gau-23512.inp" -scrdir="/temporal/davidvar/opt-b3lyp-pople.com-4912556/" chk=/home/davidvar/Almacen/Triazines/Prometryne/gaussian/water/CONF7/opt-b3lyp- #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 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=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 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 Prometryne/ CONF7 water 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 32 14 14 14 14 14 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 1 1 31.9720718 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 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 1.0078250 1.0078250 0 2 2 2 2 2 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 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 (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 1 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 16 16 16 15 16 7 13 19 8 14 20 13 14 14 15 13 15 9 10 17 11 12 18 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 1.7509 1.8022 1.4531 1.3356 1.009 1.4539 1.3371 1.0091 1.3292 1.3322 1.344 1.3222 1.3475 1.3152 1.5229 1.5193 1.0897 1.5194 1.5233 1.0899 1.0908 1.0905 1.0916 1.0923 1.0897 1.0902 1.0901 1.0897 1.0924 1.0903 1.0907 1.0917 1.0868 1.0871 1.0889 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 7 7 13 8 8 14 13 14 13 2 2 2 9 9 10 3 3 3 11 11 12 7 7 7 21 21 22 7 7 7 24 24 25 8 8 8 27 27 28 8 8 8 30 30 31 2 2 4 3 3 4 1 1 5 1 1 1 33 33 34 1 2 2 2 3 3 3 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 16 13 19 19 14 20 20 14 15 15 9 10 17 10 17 17 11 12 18 12 18 18 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 4 6 6 4 5 5 5 6 6 33 34 35 34 35 35 103.2299 125.6398 117.2825 116.1023 125.1978 117.2176 116.0722 115.2877 113.8385 113.9337 111.5751 108.9011 107.4611 111.4711 108.7358 108.5709 108.9037 111.7015 107.4771 111.3758 108.4945 108.7611 110.5042 111.4391 110.9654 107.7661 107.8785 108.1485 111.228 110.2 111.5494 107.6355 108.211 107.8682 111.6254 110.1759 111.2268 107.8552 108.1738 107.6318 111.498 110.5172 110.905 107.7505 108.1453 107.8853 119.1344 116.07 124.7885 118.722 116.4412 124.8294 113.3869 119.2978 127.3143 111.7947 111.7101 105.9209 110.0004 108.6558 108.588 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 15 15 15 13 13 13 19 19 19 7 7 19 19 14 14 14 20 20 20 8 8 20 20 14 14 13 13 15 15 14 14 15 15 13 13 2 2 2 10 10 10 17 17 17 2 2 2 9 9 9 17 17 17 3 3 3 12 12 12 18 18 18 3 3 3 11 11 11 18 18 18 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 15 15 16 16 16 7 7 7 7 7 7 13 13 13 13 8 8 8 8 8 8 14 14 14 14 13 13 14 14 14 14 15 15 13 13 15 15 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 5 6 33 34 35 9 10 17 9 10 17 4 6 4 6 11 12 18 11 12 18 4 5 4 5 2 6 3 5 3 4 1 6 2 4 1 5 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 179.4285 -0.9067 62.3179 -61.4401 -179.4976 -83.7441 152.7903 35.365 84.4715 -38.9941 -156.4195 -6.8305 174.0896 -175.1691 5.751 -156.7114 79.8571 -39.3663 37.9164 -85.5151 155.2614 8.7201 -172.2222 174.2415 -6.7008 -177.9032 1.0903 178.2469 -0.7253 -178.9485 0.0449 -179.9792 0.3883 178.3 -0.7214 -179.6896 -0.0764 177.5224 57.7314 -62.8543 -60.4822 179.7268 59.1411 59.1734 -60.6176 178.7968 61.3932 -179.3168 -59.528 -62.1344 57.1556 176.9444 178.1124 -62.5976 57.1912 59.931 179.7368 -60.9942 -176.4435 -56.6377 62.6312 -56.7664 63.0394 -177.6917 -57.3886 -177.2074 63.1915 -179.4092 60.7721 -58.8291 61.0719 -58.7468 -178.348 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 490 A 474 A 742 490 1256.2439696934 35 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= 474 RedAO= T EigKep= 9.97D-06 NBF= 474 NBsUse= 474 1.00D-06 EigRej= -1.00D+00 NBFU= 474 Berny optimization. local minimum Step number 14 out of a maximum of 179 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00164 0.00349 0.00394 0.00460 0.00470 0.00509 0.00514 0.00954 0.01053 0.01758 0.02152 0.02490 0.02532 0.02583 0.02718 0.03670 0.04135 0.04182 0.04565 0.04743 0.04831 0.05144 0.05610 0.05613 0.05635 0.05637 0.05719 0.05733 0.05758 0.05763 0.06130 0.06376 0.09663 0.10365 0.14082 0.14829 0.15516 0.15648 0.15993 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16007 0.16011 0.16015 0.16026 0.16068 0.16286 0.16807 0.17626 0.17949 0.18040 0.21531 0.22218 0.23470 0.24902 0.25001 0.25012 0.25119 0.25412 0.26764 0.28601 0.29945 0.30080 0.30426 0.30870 0.32511 0.34544 0.34570 0.34618 0.34659 0.34728 0.34763 0.34771 0.34794 0.34817 0.34832 0.34852 0.34864 0.34909 0.35056 0.35134 0.35232 0.36898 0.37728 0.38143 0.46125 0.46248 0.51765 0.54052 0.55611 0.58092 0.58679 0.59031 0.61996 0.63080 -4.57231952e-09 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 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 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 3.35522 3.44616 2.77804 2.54650 1.91130 2.77826 2.54882 1.91145 2.53221 2.53783 2.56350 2.52066 2.57324 2.50635 2.89442 2.88446 2.06198 2.88439 2.89454 2.06189 2.06676 2.06405 2.06835 2.06979 2.06416 2.06541 2.06548 2.06418 2.06979 2.06412 2.06679 2.06839 2.05773 2.05777 2.06231 1.79932 2.17954 2.04372 2.01590 2.17827 2.04032 2.01476 2.01003 1.98899 1.98717 1.94381 1.89579 1.86886 1.95131 1.89984 1.90204 1.89529 1.94447 1.86906 1.95123 1.90167 1.89992 1.92250 1.93591 1.92712 1.89049 1.89083 1.89591 1.93166 1.91864 1.94202 1.88463 1.89334 1.89211 1.94200 1.91904 1.93161 1.89198 1.89298 1.88478 1.93557 1.92297 1.92727 1.89032 1.89576 1.89086 2.07472 2.02752 2.18081 2.07050 2.03346 2.17906 1.97588 2.08714 2.22015 1.93655 1.93650 1.83936 1.92760 1.91065 1.91106 3.13747 0.00241 1.07321 -1.07655 3.13969 -1.28093 2.84585 0.79421 1.53111 -0.62531 -2.67694 -0.20221 2.95644 -3.01891 0.13974 -2.85558 1.27121 -0.80453 0.63621 -1.52019 2.68726 0.21829 -2.94146 3.01424 -0.14551 -3.13861 -0.01569 3.13501 0.01321 -3.12151 0.00066 3.13387 -0.01485 3.12726 0.00389 -3.13639 0.01274 3.08854 0.99569 -1.10699 -1.07016 3.12018 1.01751 1.03201 -1.06084 3.11967 1.07053 -3.13227 -1.03599 -1.08138 0.99900 3.09528 3.10092 -1.10189 0.99439 1.03776 3.13413 -1.06827 -3.09308 -0.99671 1.08407 -0.99240 1.10397 -3.09843 -0.99792 -3.09064 1.10445 -3.12218 1.06828 -1.01982 1.05930 -1.03342 -3.12152 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 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0.00001 0.00001 0.00002 -0.00002 -0.00001 -0.00002 0.00002 0.00000 0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00016 -0.00012 -0.00013 -0.00012 0.00012 0.00011 0.00012 0.00030 0.00029 0.00031 0.00021 0.00003 0.00003 -0.00015 0.00002 0.00000 0.00002 -0.00004 -0.00006 -0.00005 -0.00010 -0.00008 -0.00004 -0.00002 -0.00008 0.00011 -0.00007 -0.00009 -0.00003 -0.00001 -0.00006 0.00011 0.00016 -0.00002 0.00009 -0.00010 -0.00002 -0.00002 -0.00003 -0.00001 -0.00000 -0.00002 -0.00004 -0.00003 -0.00004 0.00003 0.00003 0.00002 0.00001 0.00001 0.00000 0.00003 0.00003 0.00002 0.00001 0.00001 0.00001 0.00003 0.00002 0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00003 -0.00003 -0.00003 -0.00002 -0.00001 -0.00001 3.35523 3.44616 2.77804 2.54649 1.91130 2.77825 2.54882 1.91145 2.53219 2.53782 2.56351 2.52066 2.57326 2.50635 2.89441 2.88446 2.06199 2.88440 2.89453 2.06190 2.06677 2.06406 2.06836 2.06980 2.06417 2.06542 2.06548 2.06418 2.06979 2.06413 2.06680 2.06840 2.05774 2.05778 2.06232 1.79931 2.17955 2.04374 2.01593 2.17827 2.04032 2.01478 2.01004 1.98899 1.98718 1.94382 1.89579 1.86887 1.95131 1.89984 1.90202 1.89530 1.94447 1.86906 1.95124 1.90166 1.89991 1.92250 1.93593 1.92714 1.89047 1.89082 1.89590 1.93168 1.91865 1.94203 1.88461 1.89333 1.89209 1.94202 1.91905 1.93162 1.89197 1.89297 1.88476 1.93559 1.92297 1.92729 1.89030 1.89574 1.89085 2.07472 2.02753 2.18079 2.07050 2.03348 2.17905 1.97588 2.08715 2.22014 1.93656 1.93650 1.83935 1.92760 1.91065 1.91106 3.13747 0.00225 1.07309 -1.07668 3.13957 -1.28080 2.84596 0.79434 1.53141 -0.62501 -2.67663 -0.20200 2.95648 -3.01887 0.13960 -2.85555 1.27121 -0.80451 0.63618 -1.52025 2.68722 0.21819 -2.94154 3.01419 -0.14553 -3.13869 -0.01558 3.13494 0.01312 -3.12154 0.00065 3.13381 -0.01474 3.12743 0.00387 -3.13631 0.01264 3.08851 0.99567 -1.10702 -1.07017 3.12017 1.01749 1.03197 -1.06087 3.11963 1.07056 -3.13224 -1.03597 -1.08137 0.99901 3.09528 3.10095 -1.10185 0.99442 1.03777 3.13414 -1.06827 -3.09305 -0.99668 1.08410 -0.99239 1.10398 -3.09842 -0.99793 -3.09065 1.10444 -3.12221 1.06826 -1.01984 1.05928 -1.03343 -3.12153 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000002 0.000827 0.000181 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.046339e-09 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 1 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 16 16 16 15 16 7 13 19 8 14 20 13 14 14 15 13 15 9 10 17 11 12 18 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 1.7755 1.8236 1.4701 1.3475 1.0114 1.4702 1.3488 1.0115 1.34 1.343 1.3565 1.3339 1.3617 1.3263 1.5317 1.5264 1.0912 1.5264 1.5317 1.0911 1.0937 1.0922 1.0945 1.0953 1.0923 1.093 1.093 1.0923 1.0953 1.0923 1.0937 1.0945 1.0889 1.0889 1.0913 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 7 7 13 8 8 14 13 14 13 2 2 2 9 9 10 3 3 3 11 11 12 7 7 7 21 21 22 7 7 7 24 24 25 8 8 8 27 27 28 8 8 8 30 30 31 2 2 4 3 3 4 1 1 5 1 1 1 33 33 34 1 2 2 2 3 3 3 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 16 13 19 19 14 20 20 14 15 15 9 10 17 10 17 17 11 12 18 12 18 18 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 4 6 6 4 5 5 5 6 6 33 34 35 34 35 35 103.0936 124.8785 117.0968 115.5025 124.8058 116.9019 115.4375 115.1661 113.9606 113.8564 111.3718 108.6208 107.0776 111.8021 108.8531 108.9786 108.5921 111.41 107.0895 111.7974 108.9575 108.8572 110.1512 110.9193 110.4159 108.3169 108.3365 108.6275 110.6759 109.9298 111.2695 107.9813 108.4803 108.41 111.2686 109.9527 110.6728 108.4027 108.4598 107.9898 110.9002 110.1779 110.4247 108.3071 108.6188 108.3384 118.8729 116.1682 124.951 118.6311 116.5088 124.8511 113.2096 119.5843 127.2049 110.956 110.9534 105.3873 110.4432 109.4722 109.4958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 15 15 15 13 13 13 19 19 19 7 7 19 19 14 14 14 20 20 20 8 8 20 20 14 14 13 13 15 15 14 14 15 15 13 13 2 2 2 10 10 10 17 17 17 2 2 2 9 9 9 17 17 17 3 3 3 12 12 12 18 18 18 3 3 3 11 11 11 18 18 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 15 15 16 16 16 7 7 7 7 7 7 13 13 13 13 8 8 8 8 8 8 14 14 14 14 13 13 14 14 14 14 15 15 13 13 15 15 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 5 6 33 34 35 9 10 17 9 10 17 4 6 4 6 11 12 18 11 12 18 4 5 4 5 2 6 3 5 3 4 1 6 2 4 1 5 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 179.7638 0.1381 61.4905 -61.6818 179.8909 -73.3916 163.0551 45.5051 87.7259 -35.8274 -153.3774 -11.5855 169.3918 -172.9705 8.0068 -163.6125 72.8347 -46.096 36.4524 -87.1004 153.9689 12.5069 -168.5332 172.703 -8.3371 -179.829 -0.8991 179.6229 0.7571 -178.8496 0.038 179.5577 -0.851 179.179 0.2231 -179.702 0.7299 176.9601 57.0487 -63.4256 -61.3155 178.7731 58.2988 59.1298 -60.7816 178.7441 61.3371 -179.466 -59.358 -61.9583 57.2386 177.3466 177.6697 -63.1334 56.9746 59.459 179.5724 -61.2076 -177.2206 -57.1072 62.1128 -56.8604 63.253 -177.527 -57.1765 -177.0807 63.2801 -178.8877 61.2081 -58.4311 60.6936 -59.2106 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0303221209 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.20549999999992 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;2;3;4;5;6;1;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nS0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.5547,-.841,-.0362;-1.2524,-1.9297,-.1789;.0226,2.4795,-.3014;-.6835,.2963,-.2029;1.6203,.8599,-.1645;.9616,-1.4088,-.091;-2.6869,-1.705,-.1217;-1.313,3.0463,-.2062;-3.1726,-1.5494,1.3134;-3.3931,-2.8507,-.8266;-1.3254,4.3967,-.9025;-1.7733,3.1636,1.2411;-.3142,-.9796,-.1514;.3154,1.1778,-.2145;1.8515,-.4404,-.1014;3.5517,-2.6407,.0596;-2.8953,-.7829,-.6636;-1.9908,2.3776,-.7366;-.9277,-2.8778,-.0615;.8011,3.1159,-.2163;-4.2425,-1.3382,1.3338;-2.662,-.7299,1.8203;-3.0003,-2.4631,1.8853;-3.1855,-3.8046,-.3365;-4.4717,-2.6971,-.8067;-3.0856,-2.9294,-1.8696;-1.0566,4.3084,-1.9553;-2.3198,4.8388,-.8476;-.6277,5.0918,-.4299;-1.7553,2.1972,1.7457;-2.7944,3.5441,1.2878;-1.1337,3.8504,1.7988;3.1053,-3.091,-.8231;3.0455,-2.9949,.954;4.5977,-2.9388,.1116; 0.000000 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6.964110 3.894120 5.764596 5.961339 7.042787 2.478823 5.797049 2.786723 7.594552 3.780264 4.326328 3.789658 1.775711 1.772510 0.000000 7.289060 6.640982 2.693760 4.485528 4.791886 6.476491 6.649628 2.175947 6.952503 7.918101 1.093003 3.487409 5.763328 3.899108 5.976563 8.729591 5.790937 2.477741 7.593393 2.791689 7.186484 6.261805 7.918066 8.783617 8.179706 7.965081 0.000000 8.286376 6.966241 3.385856 4.924204 5.685980 7.172265 6.664030 2.158888 6.631271 7.945143 1.092316 2.753405 6.262437 4.593712 6.832731 9.650986 5.818407 2.498790 7.958028 3.626166 6.647113 5.896208 7.620590 8.809509 8.014754 8.188512 1.772463 0.000000 7.302474 7.090872 2.699843 4.822286 4.811430 6.731449 7.129628 2.170207 7.082214 8.545636 1.095284 2.805129 6.113057 4.042212 6.094833 8.855294 6.433948 3.060962 8.010525 2.442532 7.337125 6.195992 7.950893 9.294969 8.811873 8.787696 1.775508 1.769691 0.000000 6.309936 4.399463 2.728116 2.798103 4.033327 4.737433 4.192726 2.175542 3.600902 5.669593 3.483174 1.092285 3.810554 2.948999 4.737120 7.301224 3.899813 2.499445 5.243926 3.368299 3.917789 2.582427 4.340353 6.199506 5.913794 6.273659 4.326139 3.764136 3.796569 0.000000 7.815730 5.783843 3.422733 4.101590 5.345271 6.309458 5.298022 2.167501 4.752128 6.649356 2.791113 1.093697 5.285382 4.160882 6.240320 8.928958 4.735394 2.479886 6.709561 3.944823 4.705267 3.902882 5.627404 7.339432 6.662933 7.203001 3.779494 2.564148 3.180897 1.771934 0.000000 6.811471 5.979011 2.769001 4.019866 4.445698 5.853939 5.908280 2.171256 5.375199 7.396666 2.773319 1.094544 5.154559 3.581767 5.470636 8.114510 5.511457 3.061442 6.818874 2.907556 5.640951 4.342839 6.077613 7.954070 7.636219 7.928007 3.791026 3.079510 2.599546 1.776097 1.774115 0.000000 2.435520 4.610653 6.428277 5.155061 4.292480 2.843678 6.075696 7.643658 6.842011 6.625036 8.801365 8.149291 4.110214 5.166559 3.030805 1.088905 6.506116 7.570223 4.178664 6.682374 7.900870 6.749324 6.734544 6.460920 7.709277 6.428200 8.720664 9.708934 9.058131 7.521317 9.093648 8.455338 0.000000 2.435501 4.621101 6.436611 5.163435 4.291706 2.844664 6.021512 7.597913 6.395143 6.710892 8.862864 7.774417 4.114783 5.169958 3.032478 1.088927 6.620222 7.664787 4.137343 6.656109 7.487501 6.195352 6.099271 6.394338 7.751504 6.801796 8.996854 9.737239 9.008764 7.025727 8.731523 7.956057 1.788793 0.000000 2.360673 6.010441 7.164775 6.261518 4.873724 3.989952 7.467597 8.487480 7.994612 8.140827 9.576804 8.868807 5.349294 6.001954 3.750256 1.091328 7.931757 8.617041 5.593131 7.204003 9.083980 7.750776 7.795404 7.901953 9.210250 8.065877 9.562679 10.545072 9.641667 8.264556 9.886797 8.968622 1.780164 1.780441 0.000000 C10H19N5S 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 0 222.20549999999992 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;2;3;4;5;6;1;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nS0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.4357,-1.5776,.1481;-.2743,2.2573,-.2944;1.4272,-2.0455,-.2824;.6407,.1317,-.2905;-.8419,-1.7332,-.0671;-1.7199,.4819,-.0781;1.0197,2.951,-.2204;2.844,-1.6632,-.1926;1.5705,2.9542,1.2088;.8455,4.3667,-.764;3.6934,-2.815,-.7232;3.2311,-1.2839,1.24;-.4385,.9222,-.2137;.3913,-1.1852,-.2054;-1.8302,-.8385,-.0205;-4.5518,-.136,.1899;1.7124,2.4066,-.8641;2.983,-.794,-.8373;-1.1036,2.8094,-.1202;1.202,-3.0142,-.0983;2.5566,3.4268,1.2315;1.6691,1.9358,1.591;.9049,3.5141,1.8732;.1222,4.9261,-.161;1.7984,4.8994,-.7277;.4966,4.3536,-1.7997;3.4437,-3.0461,-1.7619;4.7522,-2.551,-.6736;3.5411,-3.7171,-.1209;2.6018,-.4723,1.6118;4.2733,-.9539,1.2744;3.1204,-2.1452,1.9063;-4.4862,.4343,-.7354;-4.3331,.501,1.0456;-5.5563,-.5503,.2915; 0.4543076 0.3467615 0.2101099 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= 485 485 485 485 485 MxSgAt= 35 MxSgA2= 35. 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= 474 RedAO= T EigKep= 1.16D-05 NBF= 474 NBsUse= 474 1.00D-06 EigRej= -1.00D+00 NBFU= 474 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= 485 485 485 485 485 MxSgAt= 35 MxSgA2= 35. 1 1.18921140e+00 1.47201992e+00 1.27451487e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 16 7 7 7 7 7 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 1 1 0.011711546 0.003871121 0.000414742 -0.001789582 -0.006954362 -0.001016464 0.001968619 0.006882325 -0.001570040 -0.011183504 0.003480291 -0.000379379 0.008288626 0.008197577 0.000438727 0.003082801 -0.011674041 0.000982357 -0.005716540 0.001502681 -0.001540307 -0.005724466 0.002027766 -0.001572731 -0.001336736 0.001843119 0.004555390 -0.002849611 -0.002867613 -0.002407539 -0.000839890 0.003805128 -0.002309260 -0.001754009 -0.000741353 0.004589199 -0.002173005 -0.001209596 0.000065120 -0.000910845 0.002404340 0.000107515 0.004106605 -0.002285706 -0.000565180 0.001104393 -0.007522583 0.000613168 0.000579955 0.000805432 -0.000315184 -0.000054081 -0.000991224 -0.000216316 0.000909123 -0.001621235 0.000224555 0.001588289 0.000828101 0.000165559 -0.002096045 0.000316564 -0.000531858 0.001471244 0.001264670 0.000143104 0.000792747 -0.002080169 0.000460445 0.000959983 -0.001488180 0.001386759 -0.001998069 0.000519274 0.000423783 0.001181806 0.000169635 -0.001809747 0.000908983 -0.000836158 -0.001879110 -0.001939176 0.000572784 0.000466346 0.001628390 0.000745578 0.001387798 0.000612216 -0.001841792 0.000074797 -0.001988054 0.000836623 -0.000513062 0.001723012 0.001335778 0.000407036 -0.001214677 0.000091263 -0.001613432 -0.001287319 0.000306422 0.001357278 0.002237271 0.000307542 -0.000024069 0.011711546 0.003116494 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1064.77217447760 -1064.77217517443 -0.000000696826 -1064.77217517553 -0.000000001104 -1064.77217518182 -0.000000006287 -1064.77217518209 -0.000000000274 -1064.77217518216 -0.000000000066 -1064.77217518 6 1.061201569876e+03 -4.998584692373e+03 1.622178365422e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324131031 LenY= 11323890441 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) PT19674.100S Wed Mar 8 19:48:42 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 S N N N N N 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 H H -0.096289 -0.176720 -0.194674 -0.343258 -0.139306 -0.114139 0.001919 -0.014641 -0.476565 -0.523653 -0.519214 -0.464703 0.333230 0.328132 -0.357452 -0.726909 0.170802 0.168530 0.334963 0.334330 0.156007 0.149329 0.157272 0.156599 0.159277 0.152822 0.152475 0.159963 0.156800 0.149189 0.155207 0.156828 0.203671 0.203498 0.206681 -0.00000 -88.85775 -14.33416 -14.33306 -14.30576 -14.30484 -14.30087 -10.28361 -10.28265 -10.27483 -10.20799 -10.20760 -10.18987 -10.15549 -10.15526 -10.15182 -10.15161 -7.94419 -5.90804 -5.90383 -5.89855 -1.03325 -0.96826 -0.93925 -0.88452 -0.87219 -0.79371 -0.77497 -0.77446 -0.68800 -0.68645 -0.68581 -0.65851 -0.62620 -0.61213 -0.57438 -0.55729 -0.54731 -0.49562 -0.47703 -0.46697 -0.45382 -0.44882 -0.44511 -0.44112 -0.42682 -0.41474 -0.40767 -0.40128 -0.38465 -0.38413 -0.38047 -0.37492 -0.37106 -0.36608 -0.35755 -0.34706 -0.33916 -0.33741 -0.33604 -0.33292 -0.27866 -0.26881 -0.24793 -0.24348 -0.23782 -0.02309 -0.00883 0.00100 0.00835 0.01733 0.02274 0.02476 0.02948 0.03630 0.04354 0.04667 0.04735 0.05065 0.05595 0.06050 0.06401 0.06859 0.07270 0.07771 0.07956 0.08134 0.08703 0.08890 0.08951 0.09537 0.10289 0.10495 0.10825 0.10914 0.11375 0.11604 0.11776 0.12432 0.13199 0.13587 0.13824 0.14064 0.14307 0.14569 0.14921 0.15399 0.16493 0.16825 0.17337 0.17573 0.17881 0.18478 0.18631 0.19039 0.19716 0.20081 0.20236 0.21008 0.21309 0.21643 0.21997 0.22261 0.22918 0.23291 0.23350 0.23857 0.24542 0.24862 0.25007 0.25285 0.25562 0.25825 0.25960 0.26131 0.26815 0.27048 0.27216 0.27596 0.28087 0.28190 0.28537 0.28694 0.29112 0.29631 0.30617 0.31029 0.31404 0.32067 0.32141 0.32755 0.33765 0.33991 0.34452 0.34733 0.35089 0.35828 0.36293 0.37053 0.37248 0.38078 0.38597 0.39505 0.39987 0.40527 0.41064 0.41526 0.42381 0.43259 0.44311 0.45231 0.46782 0.47157 0.49695 0.50581 0.50981 0.51431 0.52388 0.53293 0.53925 0.54890 0.56099 0.56286 0.56537 0.57581 0.58466 0.58646 0.59456 0.60599 0.61489 0.61730 0.63041 0.63922 0.64450 0.65198 0.65325 0.65815 0.65938 0.68143 0.68792 0.69433 0.69989 0.70699 0.71049 0.72148 0.72610 0.73434 0.73940 0.74367 0.74999 0.75575 0.76836 0.77805 0.78296 0.78719 0.79471 0.79888 0.80545 0.81652 0.82419 0.84003 0.84343 0.85070 0.85799 0.86545 0.87065 0.87681 0.88548 0.90934 0.91193 0.92039 0.92768 0.93977 0.95328 0.95764 0.97048 0.98744 0.99154 0.99791 1.00444 1.02255 1.03203 1.04387 1.04919 1.05399 1.08274 1.09634 1.11243 1.11987 1.13176 1.14172 1.15214 1.15805 1.17966 1.18732 1.20758 1.21982 1.23851 1.25247 1.26040 1.30528 1.32832 1.34054 1.36155 1.36763 1.37977 1.40068 1.41354 1.41687 1.43617 1.45457 1.46123 1.46783 1.47095 1.47236 1.47875 1.48293 1.48384 1.50178 1.54475 1.54778 1.55226 1.56340 1.56801 1.58257 1.58910 1.59074 1.59647 1.59964 1.60868 1.62058 1.62431 1.63482 1.64159 1.65043 1.65759 1.65944 1.67771 1.68405 1.69228 1.69852 1.70495 1.72156 1.74405 1.74704 1.76011 1.76581 1.77740 1.78754 1.80086 1.80683 1.81628 1.82232 1.82905 1.82940 1.85180 1.86997 1.88840 1.90941 1.91432 1.94830 1.95867 1.95941 1.98292 1.98910 1.99326 2.03739 2.04582 2.04840 2.05780 2.08141 2.09247 2.09660 2.13072 2.14498 2.14558 2.14712 2.16149 2.16487 2.19046 2.20773 2.21316 2.24413 2.25108 2.26036 2.28824 2.30688 2.33143 2.33825 2.35988 2.37998 2.38894 2.40493 2.40802 2.45912 2.46334 2.47113 2.47895 2.48423 2.49574 2.50640 2.51775 2.52310 2.52455 2.52966 2.53568 2.54501 2.54776 2.55275 2.56018 2.56866 2.57681 2.58681 2.59053 2.61937 2.62190 2.63023 2.64421 2.65162 2.66643 2.68409 2.69975 2.70946 2.71711 2.72838 2.73399 2.73666 2.73738 2.75373 2.76049 2.77200 2.79478 2.82009 2.84490 2.86280 2.86664 2.87596 2.89027 2.89268 2.90731 2.92845 2.93153 2.94488 2.95351 2.96196 2.98018 3.00238 3.00619 3.02690 3.07196 3.16749 3.18805 3.20236 3.27854 3.29056 3.29783 3.35801 3.36508 3.48644 3.56567 3.60724 3.63467 3.66587 3.67713 3.73308 3.74348 3.76385 3.77397 3.79785 3.80051 3.80990 3.81646 3.83555 3.84817 3.85443 3.85689 3.94661 3.95387 3.96255 3.98506 3.99213 4.11514 4.11643 4.31125 4.32259 4.34444 4.46462 4.47779 4.78512 4.81277 4.86479 4.88844 5.14336 5.28941 5.32486 7.98417 17.31186 17.49199 17.52486 23.79448 23.82384 23.83208 23.87991 23.90797 23.92445 23.97310 23.97964 23.98227 23.99767 35.50650 35.62183 35.67994 35.73334 35.76083 189.16065 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 S N N N N N 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 H H -0.115773 -0.178595 -0.189110 -0.308086 -0.132895 -0.105290 -0.058978 -0.064036 -0.449139 -0.532554 -0.525494 -0.447221 0.310225 0.307154 -0.296546 -0.712845 0.170558 0.169348 0.327330 0.327426 0.156428 0.153459 0.157391 0.159437 0.163194 0.154764 0.154147 0.163055 0.159425 0.153098 0.155774 0.157303 0.205002 0.204991 0.207051 -0.00000 1.24826338e+00 1.46291854e+00 2.59924454e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.1728 3.7184 0.6607 4.9325 -91.3820 -95.7021 -108.8957 -11.4488 -0.9367 -0.1659 7.2779 2.9578 -10.2358 -11.4488 -0.9367 -0.1659 -29.1210 42.0443 -3.1140 38.8927 6.1166 1.7661 1.5985 3.8390 1.8907 -2.5270 -3415.0302 -2845.0548 -393.2100 -54.8133 -34.8587 -88.6283 -7.3496 -7.6676 -1.6710 -1147.3073 -736.5868 -580.3909 -2.6824 -3.5238 -15.7263 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1064.7721752 7.823E-9 4.913E-6 -3.9970569,11.6256922,-7.6286353,-3.7084622,0.5862013,-0.4529834 C01 [X(C10H19N5S1)] -1.8758025 -0.3918953 0.3060001 0.000007323 0.000003766 -0.000002441 -0.000002115 0.000000054 0.000008596 -0.000006717 0.000002320 -0.000002779 0.000001527 -0.000002856 0.000012261 0.000001470 0.000006582 -0.000005719 0.000006175 0.000000263 -0.000000992 0.000006823 -0.000002403 0.000005422 0.000000789 -0.000000176 0.000004168 0.000004987 -0.000003976 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222.20549999999992 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;2;3;4;5;6;1;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nS0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.5924,-.8442,.03;-1.2622,-1.9513,-.2925;.0203,2.4939,-.357;-.6876,.2901,-.3256;1.63,.8621,-.16;.9713,-1.4277,-.1316;-2.7084,-1.7086,-.189;-1.3324,3.0583,-.2432;-3.1144,-1.359,1.2459;-3.4475,-2.9413,-.7029;-1.3127,4.4833,-.7897;-1.8385,3.0102,1.2017;-.3147,-.9943,-.2432;.3162,1.1807,-.2724;1.8666,-.4495,-.1044;3.5958,-2.6668,.0915;-2.9383,-.8612,-.8368;-1.9878,2.4485,-.8669;-.9393,-2.8933,-.1153;.7945,3.1248,-.1969;-4.1829,-1.13,1.29;-2.5616,-.4887,1.6066;-2.915,-2.2018,1.9152;-3.2035,-3.8196,-.0958;-4.5262,-2.78,-.6443;-3.1864,-3.1553,-1.7425;-.997,4.5024,-1.836;-2.3107,4.9221,-.7226;-.6277,5.1106,-.2093;-1.8281,1.9872,1.5844;-2.8641,3.3865,1.2549;-1.2099,3.6314,1.8475;3.1749,-3.088,-.8202;3.0527,-3.028,.9634;4.6461,-2.9518,.1728; Gaussian 16 GINC-FUENLABRADA DAVIDVAR Optimization Prometryne/ CONF7 water EM64L-G16RevC.01 99 C1[X(C10H19N5S)] 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 0 222.20549999999992 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;2;3;4;5;6;1;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nS0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.5924,-.8442,.03;-1.2622,-1.9513,-.2925;.0203,2.4939,-.357;-.6876,.2901,-.3256;1.63,.8621,-.16;.9713,-1.4277,-.1316;-2.7084,-1.7086,-.189;-1.3324,3.0583,-.2432;-3.1144,-1.359,1.2459;-3.4475,-2.9413,-.7029;-1.3127,4.4833,-.7897;-1.8385,3.0102,1.2017;-.3147,-.9943,-.2432;.3162,1.1807,-.2724;1.8666,-.4495,-.1044;3.5958,-2.6668,.0915;-2.9383,-.8612,-.8368;-1.9878,2.4485,-.8669;-.9393,-2.8933,-.1153;.7945,3.1248,-.1969;-4.1829,-1.13,1.29;-2.5617,-.4887,1.6066;-2.915,-2.2018,1.9152;-3.2035,-3.8196,-.0958;-4.5262,-2.78,-.6443;-3.1864,-3.1553,-1.7425;-.997,4.5024,-1.836;-2.3107,4.9221,-.7226;-.6277,5.1106,-.2093;-1.8281,1.9872,1.5844;-2.8641,3.3865,1.2549;-1.2099,3.6314,1.8475;3.1749,-3.088,-.8202;3.0527,-3.028,.9634;4.6461,-2.9518,.1728; Optimization Prometryne/ CONF7 water 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 32 14 14 14 14 14 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 1 1 31.9720718 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 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 1.0078250 1.0078250 0 2 2 2 2 2 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 1 1 13.6000000 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 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 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/davidvar/Almacen/Triazines/Prometryne/gaussian/water/CONF7/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 1 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 16 16 16 15 16 7 13 19 8 14 20 13 14 14 15 13 15 9 10 17 11 12 18 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 1.7755 1.8236 1.4701 1.3475 1.0114 1.4702 1.3488 1.0115 1.34 1.343 1.3565 1.3339 1.3617 1.3263 1.5317 1.5264 1.0912 1.5264 1.5317 1.0911 1.0937 1.0922 1.0945 1.0953 1.0923 1.093 1.093 1.0923 1.0953 1.0923 1.0937 1.0945 1.0889 1.0889 1.0913 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 15 7 7 13 8 8 14 13 14 13 2 2 2 9 9 10 3 3 3 11 11 12 7 7 7 21 21 22 7 7 7 24 24 25 8 8 8 27 27 28 8 8 8 30 30 31 2 2 4 3 3 4 1 1 5 1 1 1 33 33 34 1 2 2 2 3 3 3 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 16 13 19 19 14 20 20 14 15 15 9 10 17 10 17 17 11 12 18 12 18 18 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 4 6 6 4 5 5 5 6 6 33 34 35 34 35 35 103.0936 124.8785 117.0968 115.5025 124.8058 116.9019 115.4375 115.1661 113.9606 113.8564 111.3718 108.6208 107.0776 111.8021 108.8531 108.9786 108.5921 111.41 107.0895 111.7974 108.9575 108.8572 110.1512 110.9193 110.4159 108.3169 108.3365 108.6275 110.6759 109.9298 111.2695 107.9813 108.4803 108.41 111.2686 109.9527 110.6728 108.4027 108.4598 107.9898 110.9002 110.1779 110.4247 108.3071 108.6188 108.3384 118.8729 116.1682 124.951 118.6311 116.5088 124.8511 113.2096 119.5843 127.2049 110.956 110.9534 105.3873 110.4432 109.4722 109.4958 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 16 16 15 15 15 13 13 13 19 19 19 7 7 19 19 14 14 14 20 20 20 8 8 20 20 14 14 13 13 15 15 14 14 15 15 13 13 2 2 2 10 10 10 17 17 17 2 2 2 9 9 9 17 17 17 3 3 3 12 12 12 18 18 18 3 3 3 11 11 11 18 18 18 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 15 15 16 16 16 7 7 7 7 7 7 13 13 13 13 8 8 8 8 8 8 14 14 14 14 13 13 14 14 14 14 15 15 13 13 15 15 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 5 6 33 34 35 9 10 17 9 10 17 4 6 4 6 11 12 18 11 12 18 4 5 4 5 2 6 3 5 3 4 1 6 2 4 1 5 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 179.7638 0.1381 61.4905 -61.6818 179.8909 -73.3916 163.0551 45.5051 87.7259 -35.8274 -153.3774 -11.5855 169.3918 -172.9705 8.0068 -163.6125 72.8347 -46.096 36.4524 -87.1004 153.9689 12.5069 -168.5332 172.703 -8.3371 -179.829 -0.8991 179.6229 0.7571 -178.8496 0.038 179.5577 -0.851 179.179 0.2231 -179.702 0.7299 176.9601 57.0487 -63.4256 -61.3155 178.7731 58.2988 59.1298 -60.7816 178.7441 61.3371 -179.466 -59.358 -61.9583 57.2386 177.3466 177.6697 -63.1334 56.9746 59.459 179.5724 -61.2076 -177.2206 -57.1072 62.1128 -56.8604 63.253 -177.527 -57.1765 -177.0807 63.2801 -178.8877 61.2081 -58.4311 60.6936 -59.2106 -178.8498 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00162 0.00189 0.00254 0.00262 0.00332 0.00338 0.00431 0.00447 0.00475 0.00931 0.01260 0.01530 0.01678 0.01846 0.02127 0.04025 0.04040 0.04379 0.04397 0.04458 0.04459 0.04470 0.04482 0.04579 0.04580 0.04939 0.04953 0.05250 0.05383 0.05391 0.05709 0.05826 0.07540 0.07826 0.10643 0.11685 0.11742 0.12024 0.12032 0.12349 0.12352 0.12794 0.12822 0.13524 0.13592 0.13604 0.14299 0.14480 0.14500 0.14903 0.14926 0.17007 0.17691 0.18371 0.18402 0.19016 0.19253 0.19986 0.20450 0.21492 0.22351 0.24156 0.25678 0.25944 0.27670 0.28077 0.28141 0.29480 0.29512 0.32369 0.32451 0.32978 0.33008 0.33015 0.33161 0.33182 0.33409 0.33436 0.33603 0.33617 0.34081 0.34103 0.34148 0.34156 0.34274 0.34545 0.35007 0.35080 0.35286 0.37225 0.38973 0.40820 0.45994 0.46149 0.48180 0.50518 0.53133 0.57942 0.60856 Angle between quadratic step and forces= 74.84 degrees. 1 2 0.00037637 0.00000010 0.00000005 0.00000001 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 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 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 3.35522 3.44616 2.77804 2.54650 1.91130 2.77826 2.54882 1.91145 2.53221 2.53783 2.56350 2.52066 2.57324 2.50635 2.89442 2.88446 2.06198 2.88439 2.89454 2.06189 2.06676 2.06405 2.06835 2.06979 2.06416 2.06541 2.06548 2.06418 2.06979 2.06412 2.06679 2.06839 2.05773 2.05777 2.06231 1.79932 2.17954 2.04372 2.01590 2.17827 2.04032 2.01476 2.01003 1.98899 1.98717 1.94381 1.89579 1.86886 1.95131 1.89984 1.90204 1.89529 1.94447 1.86906 1.95123 1.90167 1.89992 1.92250 1.93591 1.92712 1.89049 1.89083 1.89591 1.93166 1.91864 1.94202 1.88463 1.89334 1.89211 1.94200 1.91904 1.93161 1.89198 1.89298 1.88478 1.93557 1.92297 1.92727 1.89032 1.89576 1.89086 2.07472 2.02752 2.18081 2.07050 2.03346 2.17906 1.97588 2.08714 2.22015 1.93655 1.93650 1.83936 1.92760 1.91065 1.91106 3.13747 0.00241 1.07321 -1.07655 3.13969 -1.28093 2.84585 0.79421 1.53111 -0.62531 -2.67694 -0.20221 2.95644 -3.01891 0.13974 -2.85558 1.27121 -0.80453 0.63621 -1.52019 2.68726 0.21829 -2.94146 3.01424 -0.14551 -3.13861 -0.01569 3.13501 0.01321 -3.12151 0.00066 3.13387 -0.01485 3.12726 0.00389 -3.13639 0.01274 3.08854 0.99569 -1.10699 -1.07016 3.12018 1.01751 1.03201 -1.06084 3.11967 1.07053 -3.13227 -1.03599 -1.08138 0.99900 3.09528 3.10092 -1.10189 0.99439 1.03776 3.13413 -1.06827 -3.09308 -0.99671 1.08407 -0.99240 1.10397 -3.09843 -0.99792 -3.09064 1.10445 -3.12218 1.06828 -1.01982 1.05930 -1.03342 -3.12152 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00001 0.00000 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00002 -0.00003 -0.00001 -0.00000 0.00003 0.00001 -0.00001 -0.00001 -0.00000 0.00002 0.00003 -0.00001 -0.00001 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00005 0.00008 0.00008 -0.00004 -0.00006 -0.00003 0.00001 -0.00000 -0.00000 0.00003 -0.00001 0.00002 -0.00001 -0.00001 -0.00002 0.00001 -0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00003 0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00002 0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00002 -0.00002 -0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00003 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00016 -0.00007 -0.00008 -0.00007 0.00007 0.00006 0.00008 0.00085 0.00085 0.00087 0.00052 0.00035 -0.00026 -0.00043 0.00002 0.00000 0.00002 0.00051 0.00049 0.00051 0.00017 0.00018 -0.00032 -0.00031 -0.00006 0.00012 -0.00016 -0.00016 0.00005 0.00006 -0.00004 0.00011 0.00019 0.00001 0.00002 -0.00014 -0.00005 -0.00004 -0.00006 -0.00005 -0.00004 -0.00006 -0.00009 -0.00008 -0.00010 0.00006 0.00006 0.00005 0.00004 0.00004 0.00003 0.00007 0.00007 0.00006 0.00002 0.00002 0.00003 0.00004 0.00004 0.00004 0.00003 0.00003 0.00003 -0.00002 -0.00002 -0.00002 -0.00004 -0.00004 -0.00004 -0.00004 -0.00004 -0.00004 0.00002 -0.00002 -0.00002 -0.00003 -0.00001 -0.00000 0.00003 0.00001 -0.00001 -0.00001 -0.00000 0.00002 0.00003 -0.00001 -0.00001 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00005 0.00008 0.00008 -0.00004 -0.00006 -0.00004 0.00001 -0.00000 -0.00000 0.00003 -0.00001 0.00002 -0.00001 -0.00001 -0.00002 0.00001 -0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00003 0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00002 0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00002 -0.00002 -0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00003 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00016 -0.00007 -0.00008 -0.00007 0.00007 0.00006 0.00008 0.00085 0.00085 0.00087 0.00052 0.00035 -0.00026 -0.00043 0.00002 0.00000 0.00002 0.00051 0.00049 0.00051 0.00017 0.00018 -0.00032 -0.00031 -0.00006 0.00012 -0.00016 -0.00016 0.00005 0.00006 -0.00004 0.00011 0.00019 0.00001 0.00002 -0.00014 -0.00005 -0.00004 -0.00006 -0.00005 -0.00004 -0.00006 -0.00009 -0.00008 -0.00010 0.00006 0.00006 0.00005 0.00004 0.00004 0.00003 0.00007 0.00007 0.00006 0.00002 0.00002 0.00003 0.00004 0.00004 0.00004 0.00003 0.00003 0.00003 -0.00002 -0.00002 -0.00002 -0.00004 -0.00004 -0.00004 -0.00004 -0.00004 -0.00004 3.35523 3.44614 2.77802 2.54647 1.91129 2.77825 2.54885 1.91146 2.53220 2.53782 2.56350 2.52068 2.57327 2.50635 2.89441 2.88447 2.06200 2.88440 2.89453 2.06190 2.06677 2.06406 2.06836 2.06980 2.06417 2.06542 2.06548 2.06419 2.06980 2.06413 2.06680 2.06840 2.05774 2.05778 2.06232 1.79931 2.17959 2.04381 2.01598 2.17823 2.04026 2.01473 2.01004 1.98899 1.98717 1.94383 1.89578 1.86888 1.95131 1.89984 1.90201 1.89530 1.94447 1.86906 1.95124 1.90166 1.89991 1.92249 1.93594 1.92714 1.89047 1.89082 1.89590 1.93167 1.91864 1.94203 1.88462 1.89333 1.89209 1.94201 1.91905 1.93162 1.89197 1.89297 1.88476 1.93559 1.92298 1.92729 1.89030 1.89574 1.89085 2.07472 2.02753 2.18080 2.07050 2.03347 2.17907 1.97587 2.08715 2.22015 1.93658 1.93651 1.83935 1.92759 1.91064 1.91105 3.13745 0.00225 1.07314 -1.07664 3.13962 -1.28086 2.84591 0.79430 1.53196 -0.62445 -2.67607 -0.20169 2.95679 -3.01917 0.13931 -2.85555 1.27121 -0.80451 0.63673 -1.51970 2.68777 0.21846 -2.94128 3.01392 -0.14582 -3.13867 -0.01557 3.13486 0.01305 -3.12146 0.00072 3.13383 -0.01475 3.12746 0.00391 -3.13637 0.01260 3.08849 0.99565 -1.10705 -1.07021 3.12014 1.01745 1.03192 -1.06092 3.11957 1.07059 -3.13221 -1.03594 -1.08134 0.99904 3.09531 3.10099 -1.10181 0.99445 1.03778 3.13415 -1.06825 -3.09305 -0.99667 1.08411 -0.99237 1.10400 -3.09840 -0.99794 -3.09066 1.10442 -3.12222 1.06824 -1.01986 1.05926 -1.03346 -3.12156 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000002 0.001416 0.000376 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.622987e-09 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 1 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 16 16 16 15 16 7 13 19 8 14 20 13 14 14 15 13 15 9 10 17 11 12 18 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 1.7755 1.8236 1.4701 1.3475 1.0114 1.4702 1.3488 1.0115 1.34 1.343 1.3565 1.3339 1.3617 1.3263 1.5317 1.5264 1.0912 1.5264 1.5317 1.0911 1.0937 1.0922 1.0945 1.0953 1.0923 1.093 1.093 1.0923 1.0953 1.0923 1.0937 1.0945 1.0889 1.0889 1.0913 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 7 7 13 8 8 14 13 14 13 2 2 2 9 9 10 3 3 3 11 11 12 7 7 7 21 21 22 7 7 7 24 24 25 8 8 8 27 27 28 8 8 8 30 30 31 2 2 4 3 3 4 1 1 5 1 1 1 33 33 34 1 2 2 2 3 3 3 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 16 13 19 19 14 20 20 14 15 15 9 10 17 10 17 17 11 12 18 12 18 18 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 4 6 6 4 5 5 5 6 6 33 34 35 34 35 35 103.0936 124.8785 117.0968 115.5025 124.8058 116.9019 115.4375 115.1661 113.9606 113.8564 111.3718 108.6208 107.0776 111.8021 108.8531 108.9786 108.5921 111.41 107.0895 111.7974 108.9575 108.8572 110.1512 110.9193 110.4159 108.3169 108.3365 108.6275 110.6759 109.9298 111.2695 107.9813 108.4803 108.41 111.2686 109.9527 110.6728 108.4027 108.4598 107.9898 110.9002 110.1779 110.4247 108.3071 108.6188 108.3384 118.8729 116.1682 124.951 118.6311 116.5088 124.8511 113.2096 119.5843 127.2049 110.956 110.9534 105.3873 110.4432 109.4722 109.4958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 15 15 15 13 13 13 19 19 19 7 7 19 19 14 14 14 20 20 20 8 8 20 20 14 14 13 13 15 15 14 14 15 15 13 13 2 2 2 10 10 10 17 17 17 2 2 2 9 9 9 17 17 17 3 3 3 12 12 12 18 18 18 3 3 3 11 11 11 18 18 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 15 15 16 16 16 7 7 7 7 7 7 13 13 13 13 8 8 8 8 8 8 14 14 14 14 13 13 14 14 14 14 15 15 13 13 15 15 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 5 6 33 34 35 9 10 17 9 10 17 4 6 4 6 11 12 18 11 12 18 4 5 4 5 2 6 3 5 3 4 1 6 2 4 1 5 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 179.7638 0.1381 61.4905 -61.6818 179.8909 -73.3916 163.0551 45.5051 87.7259 -35.8274 -153.3774 -11.5855 169.3918 -172.9705 8.0068 -163.6125 72.8347 -46.096 36.4524 -87.1004 153.9689 12.5069 -168.5332 172.703 -8.3371 -179.829 -0.8991 179.6229 0.7571 -178.8496 0.038 179.5577 -0.851 179.179 0.2231 -179.702 0.7299 176.9601 57.0487 -63.4256 -61.3155 178.7731 58.2988 59.1298 -60.7816 178.7441 61.3371 -179.466 -59.358 -61.9583 57.2386 177.3466 177.6697 -63.1334 56.9746 59.459 179.5724 -61.2076 -177.2206 -57.1072 62.1128 -56.8604 63.253 -177.527 -57.1765 -177.0807 63.2801 -178.8877 61.2081 -58.4311 60.6936 -59.2106 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 490 A 474 A 474 742 490 65 65 1250.4588563317 35 35 35 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 -0.0310143130 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 4.989663 0.000000 4.904296 4.626946 0.000000 4.441987 2.314147 2.314872 0.000000 2.607356 4.037035 2.300594 2.392879 0.000000 2.690113 2.299689 4.041514 2.395912 2.382807 0.000000 6.363573 1.470076 5.013470 2.845567 5.042927 3.690848 0.000000 6.289506 5.010356 1.470190 2.843505 3.688692 5.044185 4.961822 0.000000 6.835522 2.479559 5.219260 3.328501 5.423955 4.312205 1.531663 4.990565 0.000000 7.382061 2.433919 6.456472 4.266296 6.367211 4.705637 1.526388 6.378070 2.532284 0.000000 7.287965 6.454019 2.433546 4.264880 4.708478 6.371031 6.375642 1.526355 6.443835 7.725893 0.000000 6.762007 5.213619 2.480267 3.325149 4.301146 5.419247 4.995799 1.531726 4.551939 6.452642 2.532238 0.000000 3.919570 1.347548 3.506096 1.339987 2.689859 1.361700 2.498525 4.178452 3.191951 3.716973 5.594571 4.521763 0.000000 3.863261 3.507297 1.348779 1.342960 1.356548 2.693052 4.183680 2.498880 4.530400 5.598325 3.718680 3.188013 2.264861 0.000000 1.775504 3.475608 3.483631 2.668233 1.333874 1.326305 4.745793 4.749445 5.240252 5.899671 5.908466 5.234821 2.252597 2.255908 0.000000 1.823629 4.925380 6.294238 5.221537 4.047255 2.910849 6.382753 7.561475 6.933219 7.093250 8.717450 7.936839 4.266328 5.068615 2.818699 0.000000 6.587981 2.072167 4.498915 2.579265 4.929241 4.012873 1.091155 4.277146 2.148659 2.145644 5.586500 4.511455 2.693135 3.883268 4.877744 6.842220 0.000000 6.541041 4.496080 2.072384 2.577256 4.013161 4.931736 4.273193 1.091107 4.497824 5.586313 2.145309 2.148732 3.878289 2.696206 4.882209 7.632917 3.443608 0.000000 4.975556 1.011414 5.477291 3.200254 4.550404 2.408033 2.130397 5.965934 2.989657 2.576537 7.416781 6.115137 2.003114 4.265928 3.720890 4.545454 2.940367 5.495346 0.000000 4.861395 5.477831 1.011495 3.201388 2.412407 4.556459 5.969307 2.128449 6.120978 7.419456 2.576259 2.983659 4.266179 2.003576 3.732806 6.440002 5.498364 2.940705 6.263450 0.000000 7.881923 3.421906 5.789007 4.104210 6.313575 5.354949 2.167098 5.293225 1.093683 2.791615 6.638761 4.758746 4.163159 5.293654 6.245271 8.019130 2.478864 4.719797 3.950332 6.714883 0.000000 6.362725 2.726597 4.406612 2.802190 4.745058 4.047804 2.175700 4.184984 1.092249 3.483313 5.658919 3.595762 2.953988 3.820956 4.747411 6.704758 2.500179 3.882613 3.373286 5.251125 1.772003 0.000000 6.909609 2.769197 5.985672 4.023970 5.860938 4.460008 2.171076 5.901854 1.094525 2.772199 7.387475 5.369641 3.588592 5.164046 5.478333 6.777329 3.061292 5.497730 2.916271 6.826011 1.774067 1.776151 0.000000 7.419744 2.701436 7.093727 4.824139 6.729405 4.811570 2.170277 7.129389 2.804015 1.095287 8.543720 7.084705 4.043338 6.117366 6.087917 6.898842 3.061288 6.431278 2.446406 8.013704 3.180156 3.795347 2.597037 0.000000 8.373403 3.385903 6.968992 4.925660 7.169271 5.684569 2.158622 6.666831 2.754151 1.092308 7.943747 6.645118 4.591929 6.266915 6.825694 8.156066 2.498027 5.816317 3.627491 7.960970 2.565467 3.765076 3.079234 1.769592 0.000000 7.378058 2.693465 6.641993 4.485837 6.468555 4.781895 2.175961 6.655400 3.487445 1.092968 7.922593 6.964110 3.894120 5.764596 5.961339 7.042787 2.478823 5.797049 2.786723 7.594552 3.780264 4.326328 3.789658 1.775711 1.772510 0.000000 7.289060 6.640982 2.693760 4.485528 4.791886 6.476491 6.649628 2.175947 6.952503 7.918101 1.093003 3.487409 5.763328 3.899108 5.976563 8.729591 5.790937 2.477741 7.593393 2.791689 7.186484 6.261805 7.918066 8.783617 8.179706 7.965081 0.000000 8.286376 6.966241 3.385856 4.924204 5.685980 7.172265 6.664030 2.158888 6.631271 7.945143 1.092316 2.753405 6.262437 4.593712 6.832731 9.650986 5.818407 2.498790 7.958028 3.626166 6.647113 5.896208 7.620590 8.809509 8.014754 8.188512 1.772463 0.000000 7.302474 7.090872 2.699843 4.822286 4.811430 6.731449 7.129628 2.170207 7.082214 8.545636 1.095284 2.805129 6.113057 4.042212 6.094833 8.855294 6.433948 3.060962 8.010525 2.442532 7.337125 6.195992 7.950893 9.294969 8.811873 8.787696 1.775508 1.769691 0.000000 6.309936 4.399463 2.728116 2.798103 4.033327 4.737433 4.192726 2.175542 3.600902 5.669593 3.483174 1.092285 3.810554 2.948999 4.737120 7.301224 3.899813 2.499445 5.243926 3.368299 3.917789 2.582427 4.340353 6.199506 5.913794 6.273659 4.326139 3.764136 3.796569 0.000000 7.815730 5.783843 3.422733 4.101590 5.345271 6.309458 5.298022 2.167501 4.752128 6.649356 2.791113 1.093697 5.285382 4.160882 6.240320 8.928958 4.735394 2.479886 6.709561 3.944823 4.705267 3.902882 5.627404 7.339432 6.662933 7.203001 3.779494 2.564148 3.180897 1.771934 0.000000 6.811471 5.979011 2.769001 4.019866 4.445698 5.853939 5.908280 2.171256 5.375199 7.396666 2.773319 1.094544 5.154559 3.581767 5.470636 8.114510 5.511457 3.061442 6.818874 2.907556 5.640951 4.342839 6.077613 7.954070 7.636219 7.928007 3.791026 3.079510 2.599546 1.776097 1.774115 0.000000 2.435520 4.610653 6.428277 5.155061 4.292480 2.843678 6.075696 7.643658 6.842011 6.625036 8.801365 8.149291 4.110214 5.166559 3.030805 1.088905 6.506116 7.570223 4.178664 6.682374 7.900870 6.749324 6.734544 6.460920 7.709277 6.428200 8.720664 9.708934 9.058131 7.521317 9.093648 8.455338 0.000000 2.435501 4.621101 6.436611 5.163435 4.291706 2.844664 6.021512 7.597913 6.395143 6.710892 8.862864 7.774417 4.114783 5.169958 3.032478 1.088927 6.620222 7.664787 4.137343 6.656109 7.487501 6.195352 6.099271 6.394338 7.751504 6.801796 8.996854 9.737239 9.008764 7.025727 8.731523 7.956057 1.788793 0.000000 2.360673 6.010441 7.164775 6.261518 4.873724 3.989952 7.467597 8.487480 7.994612 8.140827 9.576804 8.868807 5.349294 6.001954 3.750256 1.091328 7.931757 8.617041 5.593131 7.204003 9.083980 7.750776 7.795404 7.901953 9.210250 8.065877 9.562679 10.545072 9.641667 8.264556 9.886797 8.968622 1.780164 1.780441 0.000000 C10H19N5S 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 0 222.20549999999992 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;2;3;4;5;6;1;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nS0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.4357,-1.5776,.1481;-.2743,2.2573,-.2944;1.4272,-2.0455,-.2824;.6407,.1317,-.2905;-.8419,-1.7332,-.0671;-1.7199,.4819,-.0781;1.0197,2.951,-.2204;2.844,-1.6632,-.1926;1.5705,2.9542,1.2088;.8455,4.3667,-.764;3.6934,-2.815,-.7232;3.2311,-1.2839,1.24;-.4385,.9222,-.2137;.3913,-1.1852,-.2054;-1.8302,-.8385,-.0205;-4.5518,-.136,.1899;1.7124,2.4066,-.8641;2.983,-.794,-.8373;-1.1036,2.8094,-.1202;1.202,-3.0142,-.0983;2.5566,3.4268,1.2315;1.6691,1.9358,1.591;.9049,3.5141,1.8732;.1222,4.9261,-.161;1.7984,4.8994,-.7277;.4966,4.3536,-1.7997;3.4437,-3.0461,-1.7619;4.7522,-2.551,-.6736;3.5411,-3.7171,-.1209;2.6018,-.4723,1.6118;4.2733,-.9539,1.2744;3.1204,-2.1452,1.9063;-4.4862,.4343,-.7354;-4.3331,.501,1.0456;-5.5563,-.5503,.2915; 0.4543076 0.3467615 0.2101099 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= 474 RedAO= T EigKep= 1.16D-05 NBF= 474 NBsUse= 474 1.00D-06 EigRej= -1.00D+00 NBFU= 474 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= 485 485 485 485 485 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -1064.77217518207 -1064.77217518 1 1.061201574234e+03 -4.998584706152e+03 1.622178374843e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324131031 LenY= 11323890441 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= 35. Will process 36 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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. 10837 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=6395825704. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 112575 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 2.66D-14 1.00D-09 XBig12= 1.96D+02 6.15D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 2.66D-14 1.00D-09 XBig12= 3.55D+01 7.70D-01. 105 vectors produced by pass 2 Test12= 2.66D-14 1.00D-09 XBig12= 3.54D-01 5.62D-02. 105 vectors produced by pass 3 Test12= 2.66D-14 1.00D-09 XBig12= 9.76D-04 3.41D-03. 105 vectors produced by pass 4 Test12= 2.66D-14 1.00D-09 XBig12= 2.25D-06 9.91D-05. 77 vectors produced by pass 5 Test12= 2.66D-14 1.00D-09 XBig12= 3.04D-09 5.35D-06. 28 vectors produced by pass 6 Test12= 2.66D-14 1.00D-09 XBig12= 4.79D-12 2.09D-07. 3 vectors produced by pass 7 Test12= 2.66D-14 1.00D-09 XBig12= 7.38D-15 1.02D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 633 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 263.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 308.744 -3.716 291.624 -5.572 -1.807 188.839 299.903 -5.120 298.626 -7.564 -2.929 193.094 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT15833.400S Wed Mar 8 20:21:48 2023 -88.85775 -14.33416 -14.33306 -14.30576 -14.30484 -14.30087 -10.28361 -10.28265 -10.27483 -10.20799 -10.20760 -10.18987 -10.15549 -10.15526 -10.15182 -10.15161 -7.94419 -5.90804 -5.90383 -5.89855 -1.03325 -0.96826 -0.93925 -0.88452 -0.87219 -0.79371 -0.77497 -0.77446 -0.68800 -0.68645 -0.68581 -0.65851 -0.62620 -0.61213 -0.57438 -0.55729 -0.54731 -0.49562 -0.47703 -0.46697 -0.45382 -0.44882 -0.44511 -0.44112 -0.42682 -0.41474 -0.40767 -0.40128 -0.38465 -0.38413 -0.38047 -0.37492 -0.37106 -0.36608 -0.35755 -0.34706 -0.33916 -0.33741 -0.33604 -0.33292 -0.27866 -0.26881 -0.24793 -0.24348 -0.23782 -0.02309 -0.00883 0.00100 0.00835 0.01733 0.02274 0.02476 0.02948 0.03630 0.04354 0.04667 0.04735 0.05065 0.05595 0.06050 0.06401 0.06859 0.07270 0.07771 0.07956 0.08134 0.08703 0.08890 0.08951 0.09537 0.10289 0.10495 0.10825 0.10914 0.11375 0.11604 0.11776 0.12432 0.13199 0.13587 0.13824 0.14064 0.14307 0.14569 0.14921 0.15399 0.16493 0.16825 0.17337 0.17573 0.17881 0.18478 0.18631 0.19039 0.19716 0.20081 0.20236 0.21008 0.21309 0.21643 0.21997 0.22261 0.22918 0.23291 0.23350 0.23857 0.24542 0.24862 0.25007 0.25285 0.25562 0.25825 0.25960 0.26131 0.26815 0.27048 0.27216 0.27596 0.28087 0.28190 0.28537 0.28694 0.29112 0.29631 0.30617 0.31029 0.31404 0.32067 0.32141 0.32755 0.33765 0.33991 0.34452 0.34733 0.35089 0.35828 0.36293 0.37053 0.37248 0.38078 0.38597 0.39505 0.39987 0.40527 0.41064 0.41526 0.42381 0.43259 0.44311 0.45231 0.46782 0.47157 0.49695 0.50581 0.50981 0.51431 0.52388 0.53293 0.53925 0.54890 0.56099 0.56286 0.56537 0.57581 0.58466 0.58646 0.59456 0.60599 0.61489 0.61730 0.63041 0.63922 0.64450 0.65198 0.65325 0.65815 0.65938 0.68143 0.68792 0.69433 0.69989 0.70699 0.71049 0.72148 0.72610 0.73434 0.73940 0.74367 0.74999 0.75575 0.76836 0.77805 0.78296 0.78719 0.79471 0.79888 0.80545 0.81652 0.82419 0.84003 0.84343 0.85070 0.85799 0.86545 0.87065 0.87681 0.88548 0.90934 0.91193 0.92039 0.92768 0.93977 0.95328 0.95764 0.97048 0.98744 0.99154 0.99791 1.00444 1.02255 1.03203 1.04387 1.04919 1.05399 1.08274 1.09634 1.11243 1.11987 1.13176 1.14172 1.15214 1.15805 1.17966 1.18732 1.20758 1.21982 1.23851 1.25247 1.26040 1.30528 1.32832 1.34054 1.36155 1.36763 1.37977 1.40068 1.41354 1.41687 1.43617 1.45457 1.46123 1.46783 1.47095 1.47236 1.47875 1.48293 1.48384 1.50178 1.54475 1.54778 1.55226 1.56340 1.56801 1.58257 1.58910 1.59074 1.59647 1.59964 1.60868 1.62058 1.62431 1.63482 1.64159 1.65043 1.65759 1.65944 1.67771 1.68405 1.69228 1.69852 1.70495 1.72156 1.74405 1.74704 1.76011 1.76581 1.77740 1.78754 1.80086 1.80683 1.81628 1.82232 1.82905 1.82940 1.85180 1.86997 1.88840 1.90941 1.91432 1.94830 1.95867 1.95941 1.98292 1.98910 1.99326 2.03739 2.04582 2.04840 2.05780 2.08141 2.09247 2.09660 2.13072 2.14498 2.14558 2.14712 2.16149 2.16487 2.19046 2.20773 2.21316 2.24413 2.25108 2.26036 2.28824 2.30688 2.33143 2.33825 2.35988 2.37998 2.38894 2.40493 2.40802 2.45912 2.46334 2.47113 2.47895 2.48423 2.49574 2.50640 2.51775 2.52310 2.52455 2.52966 2.53568 2.54501 2.54776 2.55275 2.56018 2.56866 2.57681 2.58681 2.59053 2.61937 2.62190 2.63023 2.64421 2.65162 2.66643 2.68409 2.69975 2.70946 2.71711 2.72838 2.73399 2.73666 2.73738 2.75373 2.76049 2.77200 2.79478 2.82009 2.84490 2.86280 2.86664 2.87596 2.89027 2.89268 2.90731 2.92845 2.93153 2.94488 2.95351 2.96196 2.98018 3.00238 3.00619 3.02690 3.07196 3.16749 3.18805 3.20236 3.27854 3.29056 3.29783 3.35801 3.36508 3.48644 3.56567 3.60724 3.63467 3.66587 3.67713 3.73308 3.74348 3.76385 3.77397 3.79785 3.80051 3.80990 3.81646 3.83555 3.84817 3.85443 3.85689 3.94661 3.95387 3.96255 3.98506 3.99213 4.11514 4.11643 4.31125 4.32259 4.34444 4.46462 4.47779 4.78512 4.81277 4.86479 4.88844 5.14336 5.28941 5.32486 7.98417 17.31186 17.49199 17.52486 23.79448 23.82384 23.83208 23.87991 23.90797 23.92445 23.97310 23.97964 23.98227 23.99767 35.50650 35.62183 35.67994 35.73334 35.76083 189.16065 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 S N N N N N 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 H H -0.115773 -0.178595 -0.189109 -0.308086 -0.132896 -0.105290 -0.058978 -0.064036 -0.449139 -0.532554 -0.525494 -0.447221 0.310224 0.307153 -0.296545 -0.712845 0.170558 0.169348 0.327330 0.327426 0.156428 0.153459 0.157391 0.159437 0.163194 0.154764 0.154147 0.163055 0.159425 0.153098 0.155774 0.157303 0.205002 0.204991 0.207051 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 S N N N N N C C C C C C C C C C -0.115773 0.148735 0.138316 -0.308086 -0.132896 -0.105290 0.111580 0.105312 0.018140 -0.055159 -0.048867 0.018955 0.310224 0.307153 -0.296545 -0.095800 0.00000 1.24826318e+00 1.46292156e+00 2.59924087e-01 3.08743937e+02 -3.71629042e+00 2.91623818e+02 -5.57230114e+00 -1.80700004e+00 1.88838792e+02 -4.9722 0.0019 0.0020 0.0023 5.0678 8.8354 35.8213 45.0312 48.3498 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 35.6989 45.0054 48.3283 63.0203 76.6439 81.0474 116.9415 149.3039 155.9924 186.7325 187.7373 195.8006 234.0325 236.1549 252.0768 263.4430 274.8449 302.7153 348.1412 365.1072 412.7350 419.2582 462.6965 467.4322 481.6405 490.5226 505.3788 564.5723 666.4025 682.5765 702.8512 717.8854 744.4106 812.6412 841.5919 867.0462 904.8739 944.1034 944.7240 957.8135 961.9648 971.4407 977.3088 981.6610 994.2692 1034.6460 1130.2060 1143.7728 1151.3909 1169.0127 1184.4996 1186.4601 1190.6737 1251.7186 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Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 99 C1[X(C10H19N5S)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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 0 222.20549999999992 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oldchk=/home/davidvar/Almacen/Triazines/Prometryne/gaussian/water/CONF7/opt-b3l #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Prometryne/ CONF7 water 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 32 14 14 14 14 14 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 1 1 31.9720718 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 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 1.0078250 1.0078250 0 2 2 2 2 2 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 1 1 13.6000000 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 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 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 490 A 474 A 474 742 490 65 65 1250.4588563317 35 35 35 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 -0.0310143130 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 4.989663 0.000000 4.904296 4.626946 0.000000 4.441987 2.314147 2.314872 0.000000 2.607356 4.037035 2.300594 2.392879 0.000000 2.690113 2.299689 4.041514 2.395912 2.382807 0.000000 6.363573 1.470076 5.013470 2.845567 5.042927 3.690848 0.000000 6.289506 5.010356 1.470190 2.843505 3.688692 5.044185 4.961822 0.000000 6.835522 2.479559 5.219260 3.328501 5.423955 4.312205 1.531663 4.990565 0.000000 7.382061 2.433919 6.456472 4.266296 6.367211 4.705637 1.526388 6.378070 2.532284 0.000000 7.287965 6.454019 2.433546 4.264880 4.708478 6.371031 6.375642 1.526355 6.443835 7.725893 0.000000 6.762007 5.213619 2.480267 3.325149 4.301146 5.419247 4.995799 1.531726 4.551939 6.452642 2.532238 0.000000 3.919570 1.347548 3.506096 1.339987 2.689859 1.361700 2.498525 4.178452 3.191951 3.716973 5.594571 4.521763 0.000000 3.863261 3.507297 1.348779 1.342960 1.356548 2.693052 4.183680 2.498880 4.530400 5.598325 3.718680 3.188013 2.264861 0.000000 1.775504 3.475608 3.483631 2.668233 1.333874 1.326305 4.745793 4.749445 5.240252 5.899671 5.908466 5.234821 2.252597 2.255908 0.000000 1.823629 4.925380 6.294238 5.221537 4.047255 2.910849 6.382753 7.561475 6.933219 7.093250 8.717450 7.936839 4.266328 5.068615 2.818699 0.000000 6.587981 2.072167 4.498915 2.579265 4.929241 4.012873 1.091155 4.277146 2.148659 2.145644 5.586500 4.511455 2.693135 3.883268 4.877744 6.842220 0.000000 6.541041 4.496080 2.072384 2.577256 4.013161 4.931736 4.273193 1.091107 4.497824 5.586313 2.145309 2.148732 3.878289 2.696206 4.882209 7.632917 3.443608 0.000000 4.975556 1.011414 5.477291 3.200254 4.550404 2.408033 2.130397 5.965934 2.989657 2.576537 7.416781 6.115137 2.003114 4.265928 3.720890 4.545454 2.940367 5.495346 0.000000 4.861395 5.477831 1.011495 3.201388 2.412407 4.556459 5.969307 2.128449 6.120978 7.419456 2.576259 2.983659 4.266179 2.003576 3.732806 6.440002 5.498364 2.940705 6.263450 0.000000 7.881923 3.421906 5.789007 4.104210 6.313575 5.354949 2.167098 5.293225 1.093683 2.791615 6.638761 4.758746 4.163159 5.293654 6.245271 8.019130 2.478864 4.719797 3.950332 6.714883 0.000000 6.362725 2.726597 4.406612 2.802190 4.745058 4.047804 2.175700 4.184984 1.092249 3.483313 5.658919 3.595762 2.953988 3.820956 4.747411 6.704758 2.500179 3.882613 3.373286 5.251125 1.772003 0.000000 6.909609 2.769197 5.985672 4.023970 5.860938 4.460008 2.171076 5.901854 1.094525 2.772199 7.387475 5.369641 3.588592 5.164046 5.478333 6.777329 3.061292 5.497730 2.916271 6.826011 1.774067 1.776151 0.000000 7.419744 2.701436 7.093727 4.824139 6.729405 4.811570 2.170277 7.129389 2.804015 1.095287 8.543720 7.084705 4.043338 6.117366 6.087917 6.898842 3.061288 6.431278 2.446406 8.013704 3.180156 3.795347 2.597037 0.000000 8.373403 3.385903 6.968992 4.925660 7.169271 5.684569 2.158622 6.666831 2.754151 1.092308 7.943747 6.645118 4.591929 6.266915 6.825694 8.156066 2.498027 5.816317 3.627491 7.960970 2.565467 3.765076 3.079234 1.769592 0.000000 7.378058 2.693465 6.641993 4.485837 6.468555 4.781895 2.175961 6.655400 3.487445 1.092968 7.922593 6.964110 3.894120 5.764596 5.961339 7.042787 2.478823 5.797049 2.786723 7.594552 3.780264 4.326328 3.789658 1.775711 1.772510 0.000000 7.289060 6.640982 2.693760 4.485528 4.791886 6.476491 6.649628 2.175947 6.952503 7.918101 1.093003 3.487409 5.763328 3.899108 5.976563 8.729591 5.790937 2.477741 7.593393 2.791689 7.186484 6.261805 7.918066 8.783617 8.179706 7.965081 0.000000 8.286376 6.966241 3.385856 4.924204 5.685980 7.172265 6.664030 2.158888 6.631271 7.945143 1.092316 2.753405 6.262437 4.593712 6.832731 9.650986 5.818407 2.498790 7.958028 3.626166 6.647113 5.896208 7.620590 8.809509 8.014754 8.188512 1.772463 0.000000 7.302474 7.090872 2.699843 4.822286 4.811430 6.731449 7.129628 2.170207 7.082214 8.545636 1.095284 2.805129 6.113057 4.042212 6.094833 8.855294 6.433948 3.060962 8.010525 2.442532 7.337125 6.195992 7.950893 9.294969 8.811873 8.787696 1.775508 1.769691 0.000000 6.309936 4.399463 2.728116 2.798103 4.033327 4.737433 4.192726 2.175542 3.600902 5.669593 3.483174 1.092285 3.810554 2.948999 4.737120 7.301224 3.899813 2.499445 5.243926 3.368299 3.917789 2.582427 4.340353 6.199506 5.913794 6.273659 4.326139 3.764136 3.796569 0.000000 7.815730 5.783843 3.422733 4.101590 5.345271 6.309458 5.298022 2.167501 4.752128 6.649356 2.791113 1.093697 5.285382 4.160882 6.240320 8.928958 4.735394 2.479886 6.709561 3.944823 4.705267 3.902882 5.627404 7.339432 6.662933 7.203001 3.779494 2.564148 3.180897 1.771934 0.000000 6.811471 5.979011 2.769001 4.019866 4.445698 5.853939 5.908280 2.171256 5.375199 7.396666 2.773319 1.094544 5.154559 3.581767 5.470636 8.114510 5.511457 3.061442 6.818874 2.907556 5.640951 4.342839 6.077613 7.954070 7.636219 7.928007 3.791026 3.079510 2.599546 1.776097 1.774115 0.000000 2.435520 4.610653 6.428277 5.155061 4.292480 2.843678 6.075696 7.643658 6.842011 6.625036 8.801365 8.149291 4.110214 5.166559 3.030805 1.088905 6.506116 7.570223 4.178664 6.682374 7.900870 6.749324 6.734544 6.460920 7.709277 6.428200 8.720664 9.708934 9.058131 7.521317 9.093648 8.455338 0.000000 2.435501 4.621101 6.436611 5.163435 4.291706 2.844664 6.021512 7.597913 6.395143 6.710892 8.862864 7.774417 4.114783 5.169958 3.032478 1.088927 6.620222 7.664787 4.137343 6.656109 7.487501 6.195352 6.099271 6.394338 7.751504 6.801796 8.996854 9.737239 9.008764 7.025727 8.731523 7.956057 1.788793 0.000000 2.360673 6.010441 7.164775 6.261518 4.873724 3.989952 7.467597 8.487480 7.994612 8.140827 9.576804 8.868807 5.349294 6.001954 3.750256 1.091328 7.931757 8.617041 5.593131 7.204003 9.083980 7.750776 7.795404 7.901953 9.210250 8.065877 9.562679 10.545072 9.641667 8.264556 9.886797 8.968622 1.780164 1.780441 0.000000 C10H19N5S 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 0 222.20549999999992 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;2;3;4;5;6;1;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nS0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.4357,-1.5776,.1481;-.2743,2.2573,-.2944;1.4272,-2.0455,-.2824;.6407,.1317,-.2905;-.8419,-1.7332,-.0671;-1.7199,.4819,-.0781;1.0197,2.951,-.2204;2.844,-1.6632,-.1926;1.5705,2.9542,1.2088;.8455,4.3667,-.764;3.6934,-2.815,-.7232;3.2311,-1.2839,1.24;-.4385,.9222,-.2137;.3913,-1.1852,-.2054;-1.8302,-.8385,-.0205;-4.5518,-.136,.1899;1.7124,2.4066,-.8641;2.983,-.794,-.8373;-1.1036,2.8094,-.1202;1.202,-3.0142,-.0983;2.5566,3.4268,1.2315;1.6691,1.9358,1.591;.9049,3.5141,1.8732;.1222,4.9261,-.161;1.7984,4.8994,-.7277;.4966,4.3536,-1.7997;3.4437,-3.0461,-1.7619;4.7522,-2.551,-.6736;3.5411,-3.7171,-.1209;2.6018,-.4723,1.6118;4.2733,-.9539,1.2744;3.1204,-2.1452,1.9063;-4.4862,.4343,-.7354;-4.3331,.501,1.0456;-5.5563,-.5503,.2915; 0.4543076 0.3467615 0.2101099 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= 474 RedAO= T EigKep= 1.16D-05 NBF= 474 NBsUse= 474 1.00D-06 EigRej= -1.00D+00 NBFU= 474 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= 485 485 485 485 485 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -1064.77217518206 -1064.77217518 1 1.061201570990e+03 -4.998584711833e+03 1.622178383768e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324131031 LenY= 11323890441 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. PT206.200S Wed Mar 8 20:22:15 2023 -88.85775 -14.33416 -14.33306 -14.30576 -14.30484 -14.30087 -10.28361 -10.28265 -10.27483 -10.20799 -10.20760 -10.18987 -10.15549 -10.15526 -10.15182 -10.15161 -7.94419 -5.90804 -5.90383 -5.89855 -1.03325 -0.96826 -0.93925 -0.88452 -0.87219 -0.79371 -0.77497 -0.77446 -0.68800 -0.68645 -0.68581 -0.65851 -0.62620 -0.61213 -0.57438 -0.55729 -0.54731 -0.49562 -0.47703 -0.46697 -0.45382 -0.44882 -0.44511 -0.44112 -0.42682 -0.41474 -0.40767 -0.40128 -0.38465 -0.38413 -0.38047 -0.37492 -0.37106 -0.36608 -0.35755 -0.34706 -0.33916 -0.33741 -0.33604 -0.33292 -0.27866 -0.26881 -0.24793 -0.24348 -0.23782 -0.02309 -0.00883 0.00100 0.00835 0.01733 0.02274 0.02476 0.02948 0.03630 0.04354 0.04667 0.04735 0.05065 0.05595 0.06050 0.06401 0.06859 0.07270 0.07771 0.07956 0.08134 0.08703 0.08890 0.08951 0.09537 0.10289 0.10495 0.10825 0.10914 0.11375 0.11604 0.11776 0.12432 0.13199 0.13587 0.13824 0.14064 0.14307 0.14569 0.14921 0.15399 0.16493 0.16825 0.17337 0.17573 0.17881 0.18478 0.18631 0.19039 0.19716 0.20081 0.20236 0.21008 0.21309 0.21643 0.21997 0.22261 0.22918 0.23291 0.23350 0.23857 0.24542 0.24862 0.25007 0.25285 0.25562 0.25825 0.25960 0.26131 0.26815 0.27048 0.27216 0.27596 0.28087 0.28190 0.28537 0.28694 0.29112 0.29631 0.30617 0.31029 0.31404 0.32067 0.32141 0.32755 0.33765 0.33991 0.34452 0.34733 0.35089 0.35828 0.36293 0.37053 0.37248 0.38078 0.38597 0.39505 0.39987 0.40527 0.41064 0.41526 0.42381 0.43259 0.44311 0.45231 0.46782 0.47157 0.49695 0.50581 0.50981 0.51431 0.52388 0.53293 0.53925 0.54890 0.56099 0.56286 0.56537 0.57581 0.58466 0.58646 0.59456 0.60599 0.61489 0.61730 0.63041 0.63922 0.64450 0.65198 0.65325 0.65815 0.65938 0.68143 0.68792 0.69433 0.69989 0.70699 0.71049 0.72148 0.72610 0.73434 0.73940 0.74367 0.74999 0.75575 0.76836 0.77805 0.78296 0.78719 0.79471 0.79888 0.80545 0.81652 0.82419 0.84003 0.84343 0.85070 0.85799 0.86545 0.87065 0.87681 0.88548 0.90934 0.91193 0.92039 0.92768 0.93977 0.95328 0.95764 0.97048 0.98744 0.99154 0.99791 1.00444 1.02255 1.03203 1.04387 1.04919 1.05399 1.08274 1.09634 1.11243 1.11987 1.13176 1.14172 1.15214 1.15805 1.17966 1.18732 1.20758 1.21982 1.23851 1.25247 1.26040 1.30528 1.32832 1.34054 1.36155 1.36763 1.37977 1.40068 1.41354 1.41687 1.43617 1.45457 1.46123 1.46783 1.47095 1.47236 1.47875 1.48293 1.48384 1.50178 1.54475 1.54778 1.55226 1.56340 1.56801 1.58257 1.58910 1.59074 1.59647 1.59964 1.60868 1.62058 1.62431 1.63482 1.64159 1.65043 1.65759 1.65944 1.67771 1.68405 1.69228 1.69852 1.70495 1.72156 1.74405 1.74704 1.76011 1.76581 1.77740 1.78754 1.80086 1.80683 1.81628 1.82232 1.82905 1.82940 1.85180 1.86997 1.88840 1.90941 1.91432 1.94830 1.95867 1.95941 1.98292 1.98910 1.99326 2.03739 2.04582 2.04840 2.05780 2.08141 2.09247 2.09660 2.13072 2.14498 2.14558 2.14712 2.16149 2.16487 2.19046 2.20773 2.21316 2.24413 2.25108 2.26036 2.28824 2.30688 2.33143 2.33825 2.35988 2.37998 2.38894 2.40493 2.40802 2.45912 2.46334 2.47113 2.47895 2.48423 2.49574 2.50640 2.51775 2.52310 2.52455 2.52966 2.53568 2.54501 2.54776 2.55275 2.56018 2.56866 2.57681 2.58681 2.59053 2.61937 2.62190 2.63023 2.64421 2.65162 2.66643 2.68409 2.69975 2.70946 2.71711 2.72838 2.73399 2.73666 2.73738 2.75373 2.76049 2.77200 2.79478 2.82009 2.84490 2.86280 2.86664 2.87596 2.89027 2.89268 2.90731 2.92845 2.93153 2.94488 2.95351 2.96196 2.98018 3.00238 3.00619 3.02690 3.07196 3.16749 3.18805 3.20236 3.27854 3.29056 3.29783 3.35801 3.36508 3.48644 3.56567 3.60724 3.63467 3.66587 3.67713 3.73308 3.74348 3.76385 3.77397 3.79785 3.80051 3.80990 3.81646 3.83555 3.84817 3.85443 3.85689 3.94661 3.95387 3.96255 3.98506 3.99213 4.11514 4.11643 4.31125 4.32259 4.34444 4.46462 4.47779 4.78512 4.81277 4.86479 4.88844 5.14336 5.28941 5.32486 7.98417 17.31186 17.49199 17.52486 23.79448 23.82384 23.83208 23.87991 23.90797 23.92445 23.97310 23.97964 23.98227 23.99767 35.50650 35.62183 35.67994 35.73334 35.76083 189.16065 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 S N N N N N 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 H H -0.115773 -0.178596 -0.189110 -0.308086 -0.132895 -0.105290 -0.058978 -0.064036 -0.449139 -0.532554 -0.525494 -0.447221 0.310225 0.307154 -0.296546 -0.712845 0.170558 0.169348 0.327330 0.327426 0.156428 0.153459 0.157391 0.159437 0.163194 0.154764 0.154147 0.163055 0.159425 0.153098 0.155774 0.157303 0.205002 0.204991 0.207051 -0.00000 3.1728 3.7184 0.6607 4.9325 -91.3820 -95.7021 -108.8957 -11.4488 -0.9367 -0.1659 7.2779 2.9578 -10.2358 -11.4488 -0.9367 -0.1659 -29.1210 42.0443 -3.1140 38.8927 6.1166 1.7661 1.5985 3.8390 1.8907 -2.5270 -3415.0302 -2845.0547 -393.2100 -54.8133 -34.8587 -88.6283 -7.3496 -7.6676 -1.6710 -1147.3073 -736.5868 -580.3909 -2.6824 -3.5238 -15.7263 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA DAVIDVAR 2023-03-08T00:00:00.000 0 Wavefunction Prometryne/ CONF7 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1064.7721752 RMSD=5.508e-09 Dipole=-1.8758014,-0.3918933,0.3060002 Quadrupole=-3.9970553,11.6256896,-7.6286343,-3.7084581,0.5862009,-0.4529846 PG=C01 [X(C10H19N5S1)] 0 3.592406066 -0.8442132568 0.0300279807 0 -1.262180862 -1.9513223883 -0.2925056362 0 0.0203472235 2.4938535724 -0.3570392371 0 -0.6875559955 0.2901020855 -0.3256466777 0 1.6300472302 0.8620571053 -0.1599631469 0 0.9713148394 -1.427710649 -0.1315798342 0 -2.7083811817 -1.7086070707 -0.1889798766 0 -1.3323916883 3.0582985743 -0.2432027991 0 -3.1143759976 -1.3590270549 1.2459253991 0 -3.4474772356 -2.9412718232 -0.7029218642 0 -1.3126780678 4.4833167911 -0.7897332599 0 -1.8385433839 3.0102339659 1.2016790918 0 -0.3147431583 -0.9943370194 -0.2432391102 0 0.3162467308 1.18065652 -0.2724143132 0 1.8665568205 -0.4495045321 -0.1043791246 0 3.5958028916 -2.6668033072 0.091480196 0 -2.9382703523 -0.8612326581 -0.8368423446 0 -1.9878144658 2.4484750953 -0.8669422691 0 -0.9392908134 -2.8932971597 -0.1153495545 0 0.7945130212 3.1248482228 -0.1969262623 0 -4.1829095527 -1.1300330373 1.2899825202 0 -2.5616496814 -0.4887200754 1.6065741371 0 -2.9149517702 -2.2017947098 1.9152222445 0 -3.2034625599 -3.8196036969 -0.0957621186 0 -4.5262169715 -2.7799563646 -0.6443163556 0 -3.1864453116 -3.155321754 -1.7424527526 0 -0.9969928575 4.5023584475 -1.8359812438 0 -2.3107338765 4.9221069888 -0.7226439074 0 -0.6276517861 5.1106122253 -0.2093145337 0 -1.8281248191 1.987240132 1.5843812132 0 -2.8641020604 3.3864978865 1.254865881 0 -1.209914928 3.6313556602 1.8474811768 0 3.1748950593 -3.0879971152 -0.8201919122 0 3.0526664509 -3.0280485808 0.9634130399 0 4.6461071985 -2.9518454283 0.1727733684 Gaussian 16 8-Mar-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 99 C1[X(C10H19N5S)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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 0 222.20549999999992 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;2;3;4;5;6;1;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nS0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.5924,-.8442,.03;-1.2622,-1.9513,-.2925;.0203,2.4939,-.357;-.6876,.2901,-.3256;1.63,.8621,-.16;.9713,-1.4277,-.1316;-2.7084,-1.7086,-.189;-1.3324,3.0583,-.2432;-3.1144,-1.359,1.2459;-3.4475,-2.9413,-.7029;-1.3127,4.4833,-.7897;-1.8385,3.0102,1.2017;-.3147,-.9943,-.2432;.3162,1.1807,-.2724;1.8666,-.4495,-.1044;3.5958,-2.6668,.0915;-2.9383,-.8612,-.8368;-1.9878,2.4485,-.8669;-.9393,-2.8933,-.1153;.7945,3.1248,-.1969;-4.1829,-1.13,1.29;-2.5617,-.4887,1.6066;-2.915,-2.2018,1.9152;-3.2035,-3.8196,-.0958;-4.5262,-2.78,-.6443;-3.1864,-3.1553,-1.7425;-.997,4.5024,-1.836;-2.3107,4.9221,-.7226;-.6277,5.1106,-.2093;-1.8281,1.9872,1.5844;-2.8641,3.3865,1.2549;-1.2099,3.6314,1.8475;3.1749,-3.088,-.8202;3.0527,-3.028,.9634;4.6461,-2.9518,.1728; oldchk=/home/davidvar/Almacen/Triazines/Prometryne/gaussian/water/CONF7/opt-b3l #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 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 Prometryne/ CONF7 water 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 32 14 14 14 14 14 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 1 1 31.9720718 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 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 1.0078250 1.0078250 0 2 2 2 2 2 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 1 1 13.6000000 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 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 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 490 A 474 A 474 742 490 65 65 1250.4588563317 35 35 35 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 -0.0310143130 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 4.989663 0.000000 4.904296 4.626946 0.000000 4.441987 2.314147 2.314872 0.000000 2.607356 4.037035 2.300594 2.392879 0.000000 2.690113 2.299689 4.041514 2.395912 2.382807 0.000000 6.363573 1.470076 5.013470 2.845567 5.042927 3.690848 0.000000 6.289506 5.010356 1.470190 2.843505 3.688692 5.044185 4.961822 0.000000 6.835522 2.479559 5.219260 3.328501 5.423955 4.312205 1.531663 4.990565 0.000000 7.382061 2.433919 6.456472 4.266296 6.367211 4.705637 1.526388 6.378070 2.532284 0.000000 7.287965 6.454019 2.433546 4.264880 4.708478 6.371031 6.375642 1.526355 6.443835 7.725893 0.000000 6.762007 5.213619 2.480267 3.325149 4.301146 5.419247 4.995799 1.531726 4.551939 6.452642 2.532238 0.000000 3.919570 1.347548 3.506096 1.339987 2.689859 1.361700 2.498525 4.178452 3.191951 3.716973 5.594571 4.521763 0.000000 3.863261 3.507297 1.348779 1.342960 1.356548 2.693052 4.183680 2.498880 4.530400 5.598325 3.718680 3.188013 2.264861 0.000000 1.775504 3.475608 3.483631 2.668233 1.333874 1.326305 4.745793 4.749445 5.240252 5.899671 5.908466 5.234821 2.252597 2.255908 0.000000 1.823629 4.925380 6.294238 5.221537 4.047255 2.910849 6.382753 7.561475 6.933219 7.093250 8.717450 7.936839 4.266328 5.068615 2.818699 0.000000 6.587981 2.072167 4.498915 2.579265 4.929241 4.012873 1.091155 4.277146 2.148659 2.145644 5.586500 4.511455 2.693135 3.883268 4.877744 6.842220 0.000000 6.541041 4.496080 2.072384 2.577256 4.013161 4.931736 4.273193 1.091107 4.497824 5.586313 2.145309 2.148732 3.878289 2.696206 4.882209 7.632917 3.443608 0.000000 4.975556 1.011414 5.477291 3.200254 4.550404 2.408033 2.130397 5.965934 2.989657 2.576537 7.416781 6.115137 2.003114 4.265928 3.720890 4.545454 2.940367 5.495346 0.000000 4.861395 5.477831 1.011495 3.201388 2.412407 4.556459 5.969307 2.128449 6.120978 7.419456 2.576259 2.983659 4.266179 2.003576 3.732806 6.440002 5.498364 2.940705 6.263450 0.000000 7.881923 3.421906 5.789007 4.104210 6.313575 5.354949 2.167098 5.293225 1.093683 2.791615 6.638761 4.758746 4.163159 5.293654 6.245271 8.019130 2.478864 4.719797 3.950332 6.714883 0.000000 6.362725 2.726597 4.406612 2.802190 4.745058 4.047804 2.175700 4.184984 1.092249 3.483313 5.658919 3.595762 2.953988 3.820956 4.747411 6.704758 2.500179 3.882613 3.373286 5.251125 1.772003 0.000000 6.909609 2.769197 5.985672 4.023970 5.860938 4.460008 2.171076 5.901854 1.094525 2.772199 7.387475 5.369641 3.588592 5.164046 5.478333 6.777329 3.061292 5.497730 2.916271 6.826011 1.774067 1.776151 0.000000 7.419744 2.701436 7.093727 4.824139 6.729405 4.811570 2.170277 7.129389 2.804015 1.095287 8.543720 7.084705 4.043338 6.117366 6.087917 6.898842 3.061288 6.431278 2.446406 8.013704 3.180156 3.795347 2.597037 0.000000 8.373403 3.385903 6.968992 4.925660 7.169271 5.684569 2.158622 6.666831 2.754151 1.092308 7.943747 6.645118 4.591929 6.266915 6.825694 8.156066 2.498027 5.816317 3.627491 7.960970 2.565467 3.765076 3.079234 1.769592 0.000000 7.378058 2.693465 6.641993 4.485837 6.468555 4.781895 2.175961 6.655400 3.487445 1.092968 7.922593 6.964110 3.894120 5.764596 5.961339 7.042787 2.478823 5.797049 2.786723 7.594552 3.780264 4.326328 3.789658 1.775711 1.772510 0.000000 7.289060 6.640982 2.693760 4.485528 4.791886 6.476491 6.649628 2.175947 6.952503 7.918101 1.093003 3.487409 5.763328 3.899108 5.976563 8.729591 5.790937 2.477741 7.593393 2.791689 7.186484 6.261805 7.918066 8.783617 8.179706 7.965081 0.000000 8.286376 6.966241 3.385856 4.924204 5.685980 7.172265 6.664030 2.158888 6.631271 7.945143 1.092316 2.753405 6.262437 4.593712 6.832731 9.650986 5.818407 2.498790 7.958028 3.626166 6.647113 5.896208 7.620590 8.809509 8.014754 8.188512 1.772463 0.000000 7.302474 7.090872 2.699843 4.822286 4.811430 6.731449 7.129628 2.170207 7.082214 8.545636 1.095284 2.805129 6.113057 4.042212 6.094833 8.855294 6.433948 3.060962 8.010525 2.442532 7.337125 6.195992 7.950893 9.294969 8.811873 8.787696 1.775508 1.769691 0.000000 6.309936 4.399463 2.728116 2.798103 4.033327 4.737433 4.192726 2.175542 3.600902 5.669593 3.483174 1.092285 3.810554 2.948999 4.737120 7.301224 3.899813 2.499445 5.243926 3.368299 3.917789 2.582427 4.340353 6.199506 5.913794 6.273659 4.326139 3.764136 3.796569 0.000000 7.815730 5.783843 3.422733 4.101590 5.345271 6.309458 5.298022 2.167501 4.752128 6.649356 2.791113 1.093697 5.285382 4.160882 6.240320 8.928958 4.735394 2.479886 6.709561 3.944823 4.705267 3.902882 5.627404 7.339432 6.662933 7.203001 3.779494 2.564148 3.180897 1.771934 0.000000 6.811471 5.979011 2.769001 4.019866 4.445698 5.853939 5.908280 2.171256 5.375199 7.396666 2.773319 1.094544 5.154559 3.581767 5.470636 8.114510 5.511457 3.061442 6.818874 2.907556 5.640951 4.342839 6.077613 7.954070 7.636219 7.928007 3.791026 3.079510 2.599546 1.776097 1.774115 0.000000 2.435520 4.610653 6.428277 5.155061 4.292480 2.843678 6.075696 7.643658 6.842011 6.625036 8.801365 8.149291 4.110214 5.166559 3.030805 1.088905 6.506116 7.570223 4.178664 6.682374 7.900870 6.749324 6.734544 6.460920 7.709277 6.428200 8.720664 9.708934 9.058131 7.521317 9.093648 8.455338 0.000000 2.435501 4.621101 6.436611 5.163435 4.291706 2.844664 6.021512 7.597913 6.395143 6.710892 8.862864 7.774417 4.114783 5.169958 3.032478 1.088927 6.620222 7.664787 4.137343 6.656109 7.487501 6.195352 6.099271 6.394338 7.751504 6.801796 8.996854 9.737239 9.008764 7.025727 8.731523 7.956057 1.788793 0.000000 2.360673 6.010441 7.164775 6.261518 4.873724 3.989952 7.467597 8.487480 7.994612 8.140827 9.576804 8.868807 5.349294 6.001954 3.750256 1.091328 7.931757 8.617041 5.593131 7.204003 9.083980 7.750776 7.795404 7.901953 9.210250 8.065877 9.562679 10.545072 9.641667 8.264556 9.886797 8.968622 1.780164 1.780441 0.000000 C10H19N5S 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 0 222.20549999999992 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;2;3;4;5;6;1;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nS0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.4357,-1.5776,.1481;-.2743,2.2573,-.2944;1.4272,-2.0455,-.2824;.6407,.1317,-.2905;-.8419,-1.7332,-.0671;-1.7199,.4819,-.0781;1.0197,2.951,-.2204;2.844,-1.6632,-.1926;1.5705,2.9542,1.2088;.8455,4.3667,-.764;3.6934,-2.815,-.7232;3.2311,-1.2839,1.24;-.4385,.9222,-.2137;.3913,-1.1852,-.2054;-1.8302,-.8385,-.0205;-4.5518,-.136,.1899;1.7124,2.4066,-.8641;2.983,-.794,-.8373;-1.1036,2.8094,-.1202;1.202,-3.0142,-.0983;2.5566,3.4268,1.2315;1.6691,1.9358,1.591;.9049,3.5141,1.8732;.1222,4.9261,-.161;1.7984,4.8994,-.7277;.4966,4.3536,-1.7997;3.4437,-3.0461,-1.7619;4.7522,-2.551,-.6736;3.5411,-3.7171,-.1209;2.6018,-.4723,1.6118;4.2733,-.9539,1.2744;3.1204,-2.1452,1.9063;-4.4862,.4343,-.7354;-4.3331,.501,1.0456;-5.5563,-.5503,.2915; 0.4543076 0.3467615 0.2101099 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= 474 RedAO= T EigKep= 1.16D-05 NBF= 474 NBsUse= 474 1.00D-06 EigRej= -1.00D+00 NBFU= 474 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= 485 485 485 485 485 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -1064.77217518206 -1064.77217518 1 1.061201570990e+03 -4.998584711833e+03 1.622178383768e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324131031 LenY= 11323890441 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 4.9895 248.49 0.0583 0.000 63 67 -0.17600 64 66 -0.25966 64 67 0.18766 65 66 0.58096 65 67 0.14761 -1064.58881315 2 Singlet-A 5.2800 234.82 0.3780 0.000 63 66 0.18474 64 66 0.58155 64 67 -0.12413 65 66 0.31117 3 Singlet-A 5.3303 232.60 0.0059 0.000 62 66 -0.42818 63 66 0.51456 64 66 -0.14383 65 67 -0.14697 4 Singlet-A 5.4934 225.70 0.0293 0.000 61 66 -0.10102 62 66 0.52240 63 66 0.31781 64 66 -0.12710 65 67 -0.29939 5 Singlet-A 5.5582 223.06 0.0210 0.000 61 66 0.62253 62 67 0.19779 64 67 -0.10775 65 67 -0.20229 6 Singlet-A 5.5986 221.46 0.1754 0.000 61 66 0.19973 62 66 0.17113 63 66 0.24366 64 66 0.11540 64 67 0.34039 65 66 -0.15666 65 67 0.44049 7 Singlet-A 5.6678 218.75 0.0410 0.000 61 66 -0.11156 62 67 0.36903 63 67 -0.23252 64 68 -0.26121 64 69 -0.25664 65 68 -0.25926 65 69 -0.22660 8 Singlet-A 5.6923 217.81 0.0641 0.000 61 66 -0.18614 62 67 0.38536 63 67 -0.28440 64 68 0.18506 64 69 0.18207 65 68 0.34650 65 69 0.13060 9 Singlet-A 5.7607 215.22 0.1862 0.000 63 66 -0.17256 63 67 0.13756 64 66 0.12313 64 67 0.54176 65 67 -0.32745 10 Singlet-A 5.7748 214.70 0.0078 0.000 64 68 -0.24280 64 69 -0.11520 65 68 0.51427 65 69 -0.30279 65 71 0.11517 PT8316.400S Wed Mar 8 20:39:37 2023 -88.85775 -14.33416 -14.33306 -14.30576 -14.30484 -14.30087 -10.28361 -10.28265 -10.27483 -10.20799 -10.20760 -10.18987 -10.15549 -10.15526 -10.15182 -10.15161 -7.94419 -5.90804 -5.90383 -5.89855 -1.03325 -0.96826 -0.93925 -0.88452 -0.87219 -0.79371 -0.77497 -0.77446 -0.68800 -0.68645 -0.68581 -0.65851 -0.62620 -0.61213 -0.57438 -0.55729 -0.54731 -0.49562 -0.47703 -0.46697 -0.45382 -0.44882 -0.44511 -0.44112 -0.42682 -0.41474 -0.40767 -0.40128 -0.38465 -0.38413 -0.38047 -0.37492 -0.37106 -0.36608 -0.35755 -0.34706 -0.33916 -0.33741 -0.33604 -0.33292 -0.27866 -0.26881 -0.24793 -0.24348 -0.23782 -0.02309 -0.00883 0.00100 0.00835 0.01733 0.02274 0.02476 0.02948 0.03630 0.04354 0.04667 0.04735 0.05065 0.05595 0.06050 0.06401 0.06859 0.07270 0.07771 0.07956 0.08134 0.08703 0.08890 0.08951 0.09537 0.10289 0.10495 0.10825 0.10914 0.11375 0.11604 0.11776 0.12432 0.13199 0.13587 0.13824 0.14064 0.14307 0.14569 0.14921 0.15399 0.16493 0.16825 0.17337 0.17573 0.17881 0.18478 0.18631 0.19039 0.19716 0.20081 0.20236 0.21008 0.21309 0.21643 0.21997 0.22261 0.22918 0.23291 0.23350 0.23857 0.24542 0.24862 0.25007 0.25285 0.25562 0.25825 0.25960 0.26131 0.26815 0.27048 0.27216 0.27596 0.28087 0.28190 0.28537 0.28694 0.29112 0.29631 0.30617 0.31029 0.31404 0.32067 0.32141 0.32755 0.33765 0.33991 0.34452 0.34733 0.35089 0.35828 0.36293 0.37053 0.37248 0.38078 0.38597 0.39505 0.39987 0.40527 0.41064 0.41526 0.42381 0.43259 0.44311 0.45231 0.46782 0.47157 0.49695 0.50581 0.50981 0.51431 0.52388 0.53293 0.53925 0.54890 0.56099 0.56286 0.56537 0.57581 0.58466 0.58646 0.59456 0.60599 0.61489 0.61730 0.63041 0.63922 0.64450 0.65198 0.65325 0.65815 0.65938 0.68143 0.68792 0.69433 0.69989 0.70699 0.71049 0.72148 0.72610 0.73434 0.73940 0.74367 0.74999 0.75575 0.76836 0.77805 0.78296 0.78719 0.79471 0.79888 0.80545 0.81652 0.82419 0.84003 0.84343 0.85070 0.85799 0.86545 0.87065 0.87681 0.88548 0.90934 0.91193 0.92039 0.92768 0.93977 0.95328 0.95764 0.97048 0.98744 0.99154 0.99791 1.00444 1.02255 1.03203 1.04387 1.04919 1.05399 1.08274 1.09634 1.11243 1.11987 1.13176 1.14172 1.15214 1.15805 1.17966 1.18732 1.20758 1.21982 1.23851 1.25247 1.26040 1.30528 1.32832 1.34054 1.36155 1.36763 1.37977 1.40068 1.41354 1.41687 1.43617 1.45457 1.46123 1.46783 1.47095 1.47236 1.47875 1.48293 1.48384 1.50178 1.54475 1.54778 1.55226 1.56340 1.56801 1.58257 1.58910 1.59074 1.59647 1.59964 1.60868 1.62058 1.62431 1.63482 1.64159 1.65043 1.65759 1.65944 1.67771 1.68405 1.69228 1.69852 1.70495 1.72156 1.74405 1.74704 1.76011 1.76581 1.77740 1.78754 1.80086 1.80683 1.81628 1.82232 1.82905 1.82940 1.85180 1.86997 1.88840 1.90941 1.91432 1.94830 1.95867 1.95941 1.98292 1.98910 1.99326 2.03739 2.04582 2.04840 2.05780 2.08141 2.09247 2.09660 2.13072 2.14498 2.14558 2.14712 2.16149 2.16487 2.19046 2.20773 2.21316 2.24413 2.25108 2.26036 2.28824 2.30688 2.33143 2.33825 2.35988 2.37998 2.38894 2.40493 2.40802 2.45912 2.46334 2.47113 2.47895 2.48423 2.49574 2.50640 2.51775 2.52310 2.52455 2.52966 2.53568 2.54501 2.54776 2.55275 2.56018 2.56866 2.57681 2.58681 2.59053 2.61937 2.62190 2.63023 2.64421 2.65162 2.66643 2.68409 2.69975 2.70946 2.71711 2.72838 2.73399 2.73666 2.73738 2.75373 2.76049 2.77200 2.79478 2.82009 2.84490 2.86280 2.86664 2.87596 2.89027 2.89268 2.90731 2.92845 2.93153 2.94488 2.95351 2.96196 2.98018 3.00238 3.00619 3.02690 3.07196 3.16749 3.18805 3.20236 3.27854 3.29056 3.29783 3.35801 3.36508 3.48644 3.56567 3.60724 3.63467 3.66587 3.67713 3.73308 3.74348 3.76385 3.77397 3.79785 3.80051 3.80990 3.81646 3.83555 3.84817 3.85443 3.85689 3.94661 3.95387 3.96255 3.98506 3.99213 4.11514 4.11643 4.31125 4.32259 4.34444 4.46462 4.47779 4.78512 4.81277 4.86479 4.88844 5.14336 5.28941 5.32486 7.98417 17.31186 17.49199 17.52486 23.79448 23.82384 23.83208 23.87991 23.90797 23.92445 23.97310 23.97964 23.98227 23.99767 35.50650 35.62183 35.67994 35.73334 35.76083 189.16065 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 S N N N N N 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 H H -0.115773 -0.178596 -0.189110 -0.308086 -0.132895 -0.105290 -0.058978 -0.064036 -0.449139 -0.532554 -0.525494 -0.447221 0.310225 0.307154 -0.296546 -0.712845 0.170558 0.169348 0.327330 0.327426 0.156428 0.153459 0.157391 0.159437 0.163194 0.154764 0.154147 0.163055 0.159425 0.153098 0.155774 0.157303 0.205002 0.204991 0.207051 -0.00000 3.1728 3.7184 0.6607 4.9325 -91.3820 -95.7021 -108.8957 -11.4488 -0.9367 -0.1659 7.2779 2.9578 -10.2358 -11.4488 -0.9367 -0.1659 -29.1210 42.0443 -3.1140 38.8927 6.1166 1.7661 1.5985 3.8390 1.8907 -2.5270 -3415.0302 -2845.0547 -393.2100 -54.8133 -34.8587 -88.6283 -7.3496 -7.6676 -1.6710 -1147.3073 -736.5868 -580.3909 -2.6824 -3.5238 -15.7263 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA DAVIDVAR 2023-03-08T00:00:00.000 0 Electronic spectrum Prometryne/ CONF7 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1064.7721752 RMSD=5.504e-09 PG=C01[X(C10H19N5S1)] 0 3.592406066 -0.8442132568 0.0300279807 0 -1.262180862 -1.9513223883 -0.2925056362 0 0.0203472235 2.4938535724 -0.3570392371 0 -0.6875559955 0.2901020855 -0.3256466777 0 1.6300472302 0.8620571053 -0.1599631469 0 0.9713148394 -1.427710649 -0.1315798342 0 -2.7083811817 -1.7086070707 -0.1889798766 0 -1.3323916883 3.0582985743 -0.2432027991 0 -3.1143759976 -1.3590270549 1.2459253991 0 -3.4474772356 -2.9412718232 -0.7029218642 0 -1.3126780678 4.4833167911 -0.7897332599 0 -1.8385433839 3.0102339659 1.2016790918 0 -0.3147431583 -0.9943370194 -0.2432391102 0 0.3162467308 1.18065652 -0.2724143132 0 1.8665568205 -0.4495045321 -0.1043791246 0 3.5958028916 -2.6668033072 0.091480196 0 -2.9382703523 -0.8612326581 -0.8368423446 0 -1.9878144658 2.4484750953 -0.8669422691 0 -0.9392908134 -2.8932971597 -0.1153495545 0 0.7945130212 3.1248482228 -0.1969262623 0 -4.1829095527 -1.1300330373 1.2899825202 0 -2.5616496814 -0.4887200754 1.6065741371 0 -2.9149517702 -2.2017947098 1.9152222445 0 -3.2034625599 -3.8196036969 -0.0957621186 0 -4.5262169715 -2.7799563646 -0.6443163556 0 -3.1864453116 -3.155321754 -1.7424527526 0 -0.9969928575 4.5023584475 -1.8359812438 0 -2.3107338765 4.9221069888 -0.7226439074 0 -0.6276517861 5.1106122253 -0.2093145337 0 -1.8281248191 1.987240132 1.5843812132 0 -2.8641020604 3.3864978865 1.254865881 0 -1.209914928 3.6313556602 1.8474811768 0 3.1748950593 -3.0879971152 -0.8201919122 0 3.0526664509 -3.0280485808 0.9634130399 0 4.6461071985 -2.9518454283 0.1727733684 Gaussian 16 8-Mar-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 99 C1[X(C10H19N5S)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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 0 222.20549999999992 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;2;3;4;5;6;1;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nS0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.5924,-.8442,.03;-1.2622,-1.9513,-.2925;.0203,2.4939,-.357;-.6876,.2901,-.3256;1.63,.8621,-.16;.9713,-1.4277,-.1316;-2.7084,-1.7086,-.189;-1.3324,3.0583,-.2432;-3.1144,-1.359,1.2459;-3.4475,-2.9413,-.7029;-1.3127,4.4833,-.7897;-1.8385,3.0102,1.2017;-.3147,-.9943,-.2432;.3162,1.1807,-.2724;1.8666,-.4495,-.1044;3.5958,-2.6668,.0915;-2.9383,-.8612,-.8368;-1.9878,2.4485,-.8669;-.9393,-2.8933,-.1153;.7945,3.1248,-.1969;-4.1829,-1.13,1.29;-2.5617,-.4887,1.6066;-2.915,-2.2018,1.9152;-3.2035,-3.8196,-.0958;-4.5262,-2.78,-.6443;-3.1864,-3.1553,-1.7425;-.997,4.5024,-1.836;-2.3107,4.9221,-.7226;-.6277,5.1106,-.2093;-1.8281,1.9872,1.5844;-2.8641,3.3865,1.2549;-1.2099,3.6314,1.8475;3.1749,-3.088,-.8202;3.0527,-3.028,.9634;4.6461,-2.9518,.1728; oldchk=/home/davidvar/Almacen/Triazines/Prometryne/gaussian/water/CONF7/opt-b3l #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Prometryne/ CONF7 water 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 32 14 14 14 14 14 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 1 1 31.9720718 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 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 1.0078250 1.0078250 0 2 2 2 2 2 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 1 1 13.6000000 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 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 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 899 A 803 A 803 1151 899 65 65 1250.4588563317 35 35 35 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 -0.0310143130 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 4.989663 0.000000 4.904296 4.626946 0.000000 4.441987 2.314147 2.314872 0.000000 2.607356 4.037035 2.300594 2.392879 0.000000 2.690113 2.299689 4.041514 2.395912 2.382807 0.000000 6.363573 1.470076 5.013470 2.845567 5.042927 3.690848 0.000000 6.289506 5.010356 1.470190 2.843505 3.688692 5.044185 4.961822 0.000000 6.835522 2.479559 5.219260 3.328501 5.423955 4.312205 1.531663 4.990565 0.000000 7.382061 2.433919 6.456472 4.266296 6.367211 4.705637 1.526388 6.378070 2.532284 0.000000 7.287965 6.454019 2.433546 4.264880 4.708478 6.371031 6.375642 1.526355 6.443835 7.725893 0.000000 6.762007 5.213619 2.480267 3.325149 4.301146 5.419247 4.995799 1.531726 4.551939 6.452642 2.532238 0.000000 3.919570 1.347548 3.506096 1.339987 2.689859 1.361700 2.498525 4.178452 3.191951 3.716973 5.594571 4.521763 0.000000 3.863261 3.507297 1.348779 1.342960 1.356548 2.693052 4.183680 2.498880 4.530400 5.598325 3.718680 3.188013 2.264861 0.000000 1.775504 3.475608 3.483631 2.668233 1.333874 1.326305 4.745793 4.749445 5.240252 5.899671 5.908466 5.234821 2.252597 2.255908 0.000000 1.823629 4.925380 6.294238 5.221537 4.047255 2.910849 6.382753 7.561475 6.933219 7.093250 8.717450 7.936839 4.266328 5.068615 2.818699 0.000000 6.587981 2.072167 4.498915 2.579265 4.929241 4.012873 1.091155 4.277146 2.148659 2.145644 5.586500 4.511455 2.693135 3.883268 4.877744 6.842220 0.000000 6.541041 4.496080 2.072384 2.577256 4.013161 4.931736 4.273193 1.091107 4.497824 5.586313 2.145309 2.148732 3.878289 2.696206 4.882209 7.632917 3.443608 0.000000 4.975556 1.011414 5.477291 3.200254 4.550404 2.408033 2.130397 5.965934 2.989657 2.576537 7.416781 6.115137 2.003114 4.265928 3.720890 4.545454 2.940367 5.495346 0.000000 4.861395 5.477831 1.011495 3.201388 2.412407 4.556459 5.969307 2.128449 6.120978 7.419456 2.576259 2.983659 4.266179 2.003576 3.732806 6.440002 5.498364 2.940705 6.263450 0.000000 7.881923 3.421906 5.789007 4.104210 6.313575 5.354949 2.167098 5.293225 1.093683 2.791615 6.638761 4.758746 4.163159 5.293654 6.245271 8.019130 2.478864 4.719797 3.950332 6.714883 0.000000 6.362725 2.726597 4.406612 2.802190 4.745058 4.047804 2.175700 4.184984 1.092249 3.483313 5.658919 3.595762 2.953988 3.820956 4.747411 6.704758 2.500179 3.882613 3.373286 5.251125 1.772003 0.000000 6.909609 2.769197 5.985672 4.023970 5.860938 4.460008 2.171076 5.901854 1.094525 2.772199 7.387475 5.369641 3.588592 5.164046 5.478333 6.777329 3.061292 5.497730 2.916271 6.826011 1.774067 1.776151 0.000000 7.419744 2.701436 7.093727 4.824139 6.729405 4.811570 2.170277 7.129389 2.804015 1.095287 8.543720 7.084705 4.043338 6.117366 6.087917 6.898842 3.061288 6.431278 2.446406 8.013704 3.180156 3.795347 2.597037 0.000000 8.373403 3.385903 6.968992 4.925660 7.169271 5.684569 2.158622 6.666831 2.754151 1.092308 7.943747 6.645118 4.591929 6.266915 6.825694 8.156066 2.498027 5.816317 3.627491 7.960970 2.565467 3.765076 3.079234 1.769592 0.000000 7.378058 2.693465 6.641993 4.485837 6.468555 4.781895 2.175961 6.655400 3.487445 1.092968 7.922593 6.964110 3.894120 5.764596 5.961339 7.042787 2.478823 5.797049 2.786723 7.594552 3.780264 4.326328 3.789658 1.775711 1.772510 0.000000 7.289060 6.640982 2.693760 4.485528 4.791886 6.476491 6.649628 2.175947 6.952503 7.918101 1.093003 3.487409 5.763328 3.899108 5.976563 8.729591 5.790937 2.477741 7.593393 2.791689 7.186484 6.261805 7.918066 8.783617 8.179706 7.965081 0.000000 8.286376 6.966241 3.385856 4.924204 5.685980 7.172265 6.664030 2.158888 6.631271 7.945143 1.092316 2.753405 6.262437 4.593712 6.832731 9.650986 5.818407 2.498790 7.958028 3.626166 6.647113 5.896208 7.620590 8.809509 8.014754 8.188512 1.772463 0.000000 7.302474 7.090872 2.699843 4.822286 4.811430 6.731449 7.129628 2.170207 7.082214 8.545636 1.095284 2.805129 6.113057 4.042212 6.094833 8.855294 6.433948 3.060962 8.010525 2.442532 7.337125 6.195992 7.950893 9.294969 8.811873 8.787696 1.775508 1.769691 0.000000 6.309936 4.399463 2.728116 2.798103 4.033327 4.737433 4.192726 2.175542 3.600902 5.669593 3.483174 1.092285 3.810554 2.948999 4.737120 7.301224 3.899813 2.499445 5.243926 3.368299 3.917789 2.582427 4.340353 6.199506 5.913794 6.273659 4.326139 3.764136 3.796569 0.000000 7.815730 5.783843 3.422733 4.101590 5.345271 6.309458 5.298022 2.167501 4.752128 6.649356 2.791113 1.093697 5.285382 4.160882 6.240320 8.928958 4.735394 2.479886 6.709561 3.944823 4.705267 3.902882 5.627404 7.339432 6.662933 7.203001 3.779494 2.564148 3.180897 1.771934 0.000000 6.811471 5.979011 2.769001 4.019866 4.445698 5.853939 5.908280 2.171256 5.375199 7.396666 2.773319 1.094544 5.154559 3.581767 5.470636 8.114510 5.511457 3.061442 6.818874 2.907556 5.640951 4.342839 6.077613 7.954070 7.636219 7.928007 3.791026 3.079510 2.599546 1.776097 1.774115 0.000000 2.435520 4.610653 6.428277 5.155061 4.292480 2.843678 6.075696 7.643658 6.842011 6.625036 8.801365 8.149291 4.110214 5.166559 3.030805 1.088905 6.506116 7.570223 4.178664 6.682374 7.900870 6.749324 6.734544 6.460920 7.709277 6.428200 8.720664 9.708934 9.058131 7.521317 9.093648 8.455338 0.000000 2.435501 4.621101 6.436611 5.163435 4.291706 2.844664 6.021512 7.597913 6.395143 6.710892 8.862864 7.774417 4.114783 5.169958 3.032478 1.088927 6.620222 7.664787 4.137343 6.656109 7.487501 6.195352 6.099271 6.394338 7.751504 6.801796 8.996854 9.737239 9.008764 7.025727 8.731523 7.956057 1.788793 0.000000 2.360673 6.010441 7.164775 6.261518 4.873724 3.989952 7.467597 8.487480 7.994612 8.140827 9.576804 8.868807 5.349294 6.001954 3.750256 1.091328 7.931757 8.617041 5.593131 7.204003 9.083980 7.750776 7.795404 7.901953 9.210250 8.065877 9.562679 10.545072 9.641667 8.264556 9.886797 8.968622 1.780164 1.780441 0.000000 C10H19N5S 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 0 222.20549999999992 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;2;3;4;5;6;1;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nS0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.4357,-1.5776,.1481;-.2743,2.2573,-.2944;1.4272,-2.0455,-.2824;.6407,.1317,-.2905;-.8419,-1.7332,-.0671;-1.7199,.4819,-.0781;1.0197,2.951,-.2204;2.844,-1.6632,-.1926;1.5705,2.9542,1.2088;.8455,4.3667,-.764;3.6934,-2.815,-.7232;3.2311,-1.2839,1.24;-.4385,.9222,-.2137;.3913,-1.1852,-.2054;-1.8302,-.8385,-.0205;-4.5518,-.136,.1899;1.7124,2.4066,-.8641;2.983,-.794,-.8373;-1.1036,2.8094,-.1202;1.202,-3.0142,-.0983;2.5566,3.4268,1.2315;1.6691,1.9358,1.591;.9049,3.5141,1.8732;.1222,4.9261,-.161;1.7984,4.8994,-.7277;.4966,4.3536,-1.7997;3.4437,-3.0461,-1.7619;4.7522,-2.551,-.6736;3.5411,-3.7171,-.1209;2.6018,-.4723,1.6118;4.2733,-.9539,1.2744;3.1204,-2.1452,1.9063;-4.4862,.4343,-.7354;-4.3331,.501,1.0456;-5.5563,-.5503,.2915; 0.4543076 0.3467615 0.2101099 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= 803 RedAO= T EigKep= 7.22D-06 NBF= 803 NBsUse= 803 1.00D-06 EigRej= -1.00D+00 NBFU= 803 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= 886 886 886 886 886 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -1064.77740539178 -1064.82357711994 -0.046171728160 -1064.82355772144 0.000019398505 -1064.82386549341 -0.000307771968 -1064.82388442863 -0.000018935227 -1064.82388711161 -0.000002682975 -1064.82388731484 -0.000000203230 -1064.82388732950 -0.000000014665 -1064.82388733118 -0.000000001679 -1064.82388733131 -0.000000000131 -1064.82388733 10 1.061005327271e+03 -4.998731342756e+03 1.622469546261e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11322988707 LenY= 11322179607 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. 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4.33613 4.34467 4.34908 4.35280 4.35817 4.37316 4.38331 4.39009 4.39916 4.40848 4.41277 4.42647 4.43026 4.46092 4.47359 4.48104 4.48578 4.49971 4.50266 4.52047 4.52752 4.53662 4.54285 4.55164 4.55976 4.56089 4.57266 4.58085 4.59041 4.59582 4.59847 4.60863 4.62326 4.64350 4.64838 4.65241 4.68959 4.72301 4.72743 4.74271 4.74656 4.76399 4.76608 4.77165 4.80377 4.81027 4.82621 4.83375 4.84371 4.84846 4.90316 4.92275 4.93831 4.96751 4.97437 4.97770 5.00921 5.03277 5.06695 5.09481 5.15334 5.17522 5.22587 5.23390 5.25914 5.26758 5.34682 5.37363 5.40762 5.48297 5.48826 5.50558 5.51845 5.54580 5.59595 5.68630 5.69543 5.74916 5.76840 5.77356 5.78847 5.79106 5.80254 5.80515 5.82124 5.82385 5.83102 5.84037 5.96517 6.05376 6.06744 6.18605 6.24183 6.27910 6.30628 6.58096 6.59497 7.10844 7.15958 7.18511 7.18629 7.19847 7.19964 7.24212 7.25266 7.29167 7.29596 7.30413 7.31128 7.34439 7.35535 7.37819 7.39748 7.41000 7.42314 7.46892 7.49679 7.51363 7.55786 7.56642 7.62083 7.63899 7.69407 7.70617 7.78345 7.78712 7.78979 7.86287 7.88175 7.90001 7.90758 7.93414 7.98940 7.99788 8.05143 8.08314 8.11240 8.15033 8.16308 8.16833 8.25006 8.28313 8.37692 8.38689 8.47201 8.49475 8.56172 8.58121 8.58367 10.37938 10.38852 10.39756 10.43083 10.45489 10.51350 10.58553 10.60142 10.61120 10.62320 10.72551 10.73382 10.77775 10.85615 10.86942 10.90206 11.06291 11.12613 11.21719 11.30949 11.37970 11.40312 11.51011 11.55054 11.80228 17.45082 17.93181 17.97093 24.18084 24.27032 24.27128 24.41415 24.41763 24.53169 24.53370 25.00926 25.17942 25.24746 36.17260 36.18870 36.28655 36.29615 36.41723 189.51714 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 S N N N N N 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 H H -0.226577 -0.773533 -0.783892 -1.047539 -0.961685 -0.949664 0.064298 0.072587 -0.470350 -0.337553 -0.339085 -0.464960 1.330614 1.264482 0.740850 -0.491487 0.153069 0.153831 0.262025 0.261708 0.168405 0.184109 0.161483 0.166436 0.163882 0.144626 0.144275 0.164214 0.166304 0.182859 0.168333 0.161150 0.189827 0.189570 0.187387 -0.00000 3.0948 3.6407 0.6110 4.8173 -91.0472 -95.2775 -108.5423 -11.2736 -1.0350 -0.2006 7.2418 3.0115 -10.2533 -11.2736 -1.0350 -0.2006 -31.7688 40.5505 -3.2840 37.4219 5.4386 1.5550 1.2831 3.6094 1.7558 -2.5210 -3410.0803 -2843.3710 -392.3435 -52.4765 -35.3804 -87.2219 -7.2560 -8.2173 -1.8864 -1144.4523 -734.6933 -578.9501 -2.8775 -3.6111 -15.2217 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA DAVIDVAR 2023-03-08T00:00:00.000 0 Single Point Prometryne/ CONF7water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1064.8238873 RMSD=7.037e-09 Dipole=-1.8332975,-0.386669,0.2854658 Quadrupole=-3.8697503,11.5140788,-7.6443285,-3.6429871,0.6559985,-0.4776967 PG=C01 [X(C10H19N5S1)] 0 3.592406066 -0.8442132568 0.0300279807 0 -1.262180862 -1.9513223883 -0.2925056362 0 0.0203472235 2.4938535724 -0.3570392371 0 -0.6875559955 0.2901020855 -0.3256466777 0 1.6300472302 0.8620571053 -0.1599631469 0 0.9713148394 -1.427710649 -0.1315798342 0 -2.7083811817 -1.7086070707 -0.1889798766 0 -1.3323916883 3.0582985743 -0.2432027991 0 -3.1143759976 -1.3590270549 1.2459253991 0 -3.4474772356 -2.9412718232 -0.7029218642 0 -1.3126780678 4.4833167911 -0.7897332599 0 -1.8385433839 3.0102339659 1.2016790918 0 -0.3147431583 -0.9943370194 -0.2432391102 0 0.3162467308 1.18065652 -0.2724143132 0 1.8665568205 -0.4495045321 -0.1043791246 0 3.5958028916 -2.6668033072 0.091480196 0 -2.9382703523 -0.8612326581 -0.8368423446 0 -1.9878144658 2.4484750953 -0.8669422691 0 -0.9392908134 -2.8932971597 -0.1153495545 0 0.7945130212 3.1248482228 -0.1969262623 0 -4.1829095527 -1.1300330373 1.2899825202 0 -2.5616496814 -0.4887200754 1.6065741371 0 -2.9149517702 -2.2017947098 1.9152222445 0 -3.2034625599 -3.8196036969 -0.0957621186 0 -4.5262169715 -2.7799563646 -0.6443163556 0 -3.1864453116 -3.155321754 -1.7424527526 0 -0.9969928575 4.5023584475 -1.8359812438 0 -2.3107338765 4.9221069888 -0.7226439074 0 -0.6276517861 5.1106122253 -0.2093145337 0 -1.8281248191 1.987240132 1.5843812132 0 -2.8641020604 3.3864978865 1.254865881 0 -1.209914928 3.6313556602 1.8474811768 0 3.1748950593 -3.0879971152 -0.8201919122 0 3.0526664509 -3.0280485808 0.9634130399 0 4.6461071985 -2.9518454283 0.1727733684