Gaussian 16 GINC-FOSFORO APULGAR Optimization ferimzone_Z CONF10 gas EM64L-G16RevC.01 6-Feb-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 37 37 68 68 526 (5D, 7F) 6-311+G(d,p) 105 105 C1[X(C15H18N4)] C1[X(C15H18N4)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 236.18729999999988 0 1 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;3;4;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nN0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3905,1.4082,.193;.21,.2148,.1674;1.9627,-1.1949,.3747;2.3038,1.1536,.5202;-2.5158,.2755,-.2205;-2.5838,-.3108,-1.4907;-1.6507,1.4643,.02;-3.2605,-.252,.8298;-3.4071,-1.4184,-1.6656;-1.7857,.2411,-2.6367;-4.0733,-1.3584,.6392;-4.1454,-1.942,-.6152;-2.3148,2.803,.0615;3.2574,-1.3991,.5559;3.5999,.9444,.7039;1.5538,.0732,.3673;4.1368,-.3368,.7291;3.7373,-2.8172,.5748;4.4683,2.1509,.883;-3.1965,.2089,1.8081;-3.4708,-1.8787,-2.6442;-2.033,-.2668,-3.5678;-1.9715,1.3063,-2.7809;-.713,.1258,-2.4734;-4.645,-1.7607,1.4649;-4.7773,-2.805,-.7789;-1.5832,3.5892,.2354;-2.8386,3.0076,-.8755;-3.0688,2.843,.8511;5.1956,-.5012,.878;-.3218,-.6459,.1022;4.5461,-2.9675,-.141;4.1273,-3.0793,1.5597;2.9249,-3.4985,.3345;5.238,2.1942,.1111;3.872,3.0581,.8322;4.9806,2.1218,1.8457; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4732886/Gau-100918.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4732886/" chk=/home/apulgar/almacen/pesticidas/unknown_mode_of_action/ferimzone_Z/gaussia #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 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=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 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=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 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 ferimzone_Z CONF10 gas 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 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 2 3 3 4 4 5 5 5 6 6 7 8 8 9 9 10 10 10 11 11 12 13 13 13 14 14 15 15 17 18 18 18 19 19 19 2 7 16 31 14 16 15 16 6 7 8 9 10 13 11 20 12 21 22 23 24 12 25 26 27 28 29 17 18 17 19 30 32 33 34 35 36 37 1.3362 1.2733 1.3659 1.0138 1.3231 1.3324 1.3256 1.3241 1.4006 1.4898 1.3914 1.3912 1.5015 1.495 1.3861 1.0834 1.3866 1.0833 1.089 1.0909 1.0912 1.3853 1.0818 1.0821 1.0879 1.0928 1.0925 1.39 1.4972 1.3894 1.4973 1.0817 1.0904 1.0912 1.0871 1.091 1.0868 1.0909 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 2 1 1 16 14 15 6 6 7 5 5 9 1 1 5 5 5 11 6 6 12 6 6 6 22 22 23 8 8 12 9 9 11 7 7 7 27 27 28 3 3 17 4 4 17 2 2 3 14 14 15 14 14 14 32 32 33 15 15 15 35 35 36 1 2 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 7 16 31 31 16 16 7 8 8 9 10 10 5 13 13 11 20 20 12 21 21 22 23 24 23 24 24 12 25 25 11 26 26 27 28 29 28 29 29 17 18 18 17 19 19 3 4 4 15 30 30 32 33 34 33 34 34 35 36 37 36 37 37 118.788 122.1324 121.5793 115.9447 116.6157 116.1729 120.5713 119.9916 119.4371 118.427 120.8299 120.7431 124.155 118.3842 117.4607 120.8458 119.2601 119.8934 121.3647 119.1197 119.5156 111.1305 111.6691 111.6816 107.6766 107.5695 106.881 119.4235 120.1169 120.4595 119.9471 119.8333 120.2196 110.6582 110.8974 111.0619 108.9126 108.7991 106.3841 121.2116 117.4903 121.2972 121.7267 117.1594 121.1138 113.6665 119.3141 127.0176 117.2552 121.3511 121.3937 111.1007 110.7029 110.5633 107.111 108.8296 108.4225 110.8857 110.4146 110.877 108.7206 107.1035 108.7401 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 7 7 2 2 1 1 31 31 16 16 14 14 16 16 15 15 7 7 8 8 6 6 8 8 6 6 7 7 5 5 10 10 5 5 5 9 9 9 1 1 1 5 5 5 5 5 20 20 6 6 21 21 8 8 25 25 3 3 18 18 3 3 3 17 17 17 4 4 19 19 4 4 4 17 17 17 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 2 2 7 7 16 16 16 16 14 14 16 16 15 15 16 16 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 11 11 11 11 12 12 12 12 12 12 12 12 17 17 17 17 18 18 18 18 18 18 17 17 17 17 19 19 19 19 19 19 16 31 5 13 3 4 3 4 17 18 2 4 17 19 2 3 9 10 9 10 1 13 1 13 11 20 11 20 12 21 12 21 22 23 24 22 23 24 27 28 29 27 28 29 12 25 12 25 11 26 11 26 9 26 9 26 15 30 15 30 32 33 34 32 33 34 14 30 14 30 35 36 37 35 36 37 -178.8789 -5.8833 -0.3665 179.5083 176.7151 -3.738 3.3494 -177.1037 0.0217 179.6852 179.5959 0.0907 0.2138 -179.8372 -179.6884 -0.2081 -179.9263 0.1664 0.0505 -179.8568 -79.2659 100.8582 100.7572 -79.1187 0.1197 179.8055 -179.9032 -0.2174 -0.1742 179.7957 179.7332 -0.2969 -174.1887 -53.9341 65.6844 5.9061 126.1607 -114.2207 0.5331 121.5135 -120.414 -179.5836 -58.6033 59.4692 -0.1679 179.8147 -179.8517 0.1309 0.1278 -179.942 -179.842 0.0882 0.045 -179.8849 -179.9376 0.1325 -0.0058 179.9657 -179.6564 0.3151 126.3858 -114.7343 5.4381 -53.9511 64.9288 -174.8987 -0.1186 179.9099 179.9343 -0.0372 -120.5739 -0.0056 120.5815 59.3755 179.9438 -59.4691 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 545 A 526 A 828 545 1355.7988193857 37 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= 526 RedAO= T EigKep= 1.33D-06 NBF= 526 NBsUse= 525 1.00D-06 EigRej= 5.70D-07 NBFU= 525 Berny optimization. local minimum Step number 52 out of a maximum of 187 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00034 0.00041 0.00094 0.00421 0.00574 0.00747 0.01332 0.01686 0.01709 0.02005 0.02074 0.02153 0.02227 0.02235 0.02240 0.02259 0.02266 0.02275 0.02307 0.02394 0.02439 0.02636 0.02728 0.02825 0.05004 0.06659 0.06796 0.07061 0.07142 0.07277 0.07307 0.07418 0.07519 0.08729 0.14210 0.14969 0.15791 0.15833 0.15894 0.15966 0.15973 0.16000 0.16001 0.16005 0.16009 0.16044 0.16063 0.16103 0.16172 0.16200 0.16353 0.16686 0.20901 0.21618 0.22042 0.22261 0.22641 0.23205 0.24057 0.24526 0.24930 0.25093 0.25368 0.26812 0.27776 0.30481 0.32385 0.32643 0.32783 0.33363 0.33613 0.34404 0.34478 0.34565 0.34683 0.34724 0.34743 0.34796 0.34979 0.35039 0.35175 0.35211 0.35257 0.35598 0.35623 0.35763 0.35793 0.35873 0.37348 0.41383 0.43127 0.44190 0.45427 0.46418 0.46882 0.47637 0.48849 0.50526 0.51342 0.54809 0.56687 0.56953 0.58898 0.65846 0.86808 -2.37624800e-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 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 2.56292 2.42669 2.60330 1.91992 2.52074 2.54214 2.52826 2.52117 2.66318 2.82973 2.64352 2.64259 2.85291 2.83977 2.63175 2.05019 2.63326 2.05061 2.06225 2.06684 2.06703 2.63172 2.04840 2.04892 2.06036 2.07096 2.07031 2.64159 2.84200 2.63811 2.84133 2.04522 2.06208 2.06598 2.06599 2.06228 2.06589 2.06594 2.06137 2.14280 2.11565 2.01708 2.03224 2.02526 2.10513 2.09400 2.08405 2.06563 2.10874 2.10880 2.16956 2.05891 2.05471 2.10953 2.07985 2.09377 2.11940 2.07748 2.08631 1.93869 1.94097 1.94101 1.88799 1.88810 1.86427 2.08455 2.09623 2.10240 2.09324 2.09184 2.09811 1.92494 1.92890 1.93155 1.90905 1.90664 1.86158 2.11512 2.03631 2.13175 2.12373 2.02903 2.13043 1.97741 2.08733 2.21836 2.05164 2.11473 2.11682 1.95165 1.91817 1.91848 1.90165 1.90183 1.87013 1.95406 1.91615 1.91568 1.90411 1.90383 1.86795 3.13811 -0.14212 -0.01810 3.12183 3.05993 -0.09423 0.04973 -3.10444 0.00236 -3.14103 3.12962 0.00173 0.00467 -3.13810 -3.13235 -0.00524 3.14146 -0.00481 -0.00511 3.13180 -1.29483 1.84842 1.85171 -1.28822 0.00910 -3.14140 -3.13741 -0.00473 -0.00144 3.13774 -3.13835 0.00083 -3.04144 -0.93763 1.13777 0.09535 2.19916 -2.00862 0.00249 2.11560 -2.10935 -3.14066 -1.02755 1.03069 -0.00638 3.13433 -3.13899 0.00171 0.00415 -3.13940 -3.13503 0.00462 -0.00023 -3.13986 -3.14093 0.00262 -0.00262 3.13996 3.14087 0.00026 3.13941 -1.02950 1.02469 -0.00400 2.11028 -2.11871 -0.00109 3.13952 -3.14143 -0.00082 -3.13725 -1.01964 1.02902 0.00316 2.12077 -2.11376 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 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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0.00017 0.00006 0.00007 0.00008 0.00002 0.00001 0.00002 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 0.00002 0.00003 0.00007 -0.00033 -0.00036 -0.00039 -0.00037 -0.00040 -0.00044 0.00001 -0.00003 -0.00005 -0.00009 0.00084 0.00093 0.00090 0.00090 0.00099 0.00096 2.56288 2.42669 2.60330 1.91992 2.52075 2.54213 2.52825 2.52117 2.66318 2.82973 2.64353 2.64259 2.85292 2.83977 2.63174 2.05019 2.63326 2.05061 2.06225 2.06684 2.06703 2.63172 2.04840 2.04892 2.06036 2.07096 2.07031 2.64158 2.84200 2.63812 2.84133 2.04522 2.06208 2.06599 2.06598 2.06228 2.06589 2.06596 2.06140 2.14282 2.11568 2.01708 2.03224 2.02526 2.10513 2.09399 2.08405 2.06563 2.10876 2.10879 2.16955 2.05891 2.05472 2.10953 2.07985 2.09377 2.11940 2.07747 2.08631 1.93869 1.94096 1.94104 1.88798 1.88809 1.86428 2.08455 2.09624 2.10240 2.09324 2.09184 2.09810 1.92493 1.92890 1.93155 1.90905 1.90663 1.86158 2.11512 2.03630 2.13177 2.12373 2.02903 2.13043 1.97741 2.08733 2.21837 2.05164 2.11473 2.11682 1.95167 1.91814 1.91849 1.90163 1.90187 1.87011 1.95407 1.91618 1.91564 1.90416 1.90379 1.86793 3.13789 -0.14180 -0.01809 3.12174 3.06018 -0.09395 0.04946 -3.10468 0.00235 -3.14108 3.12970 0.00178 0.00469 -3.13802 -3.13244 -0.00529 3.14146 -0.00483 -0.00512 3.13178 -1.29492 1.84843 1.85163 -1.28821 0.00909 -3.14140 -3.13742 -0.00474 -0.00142 3.13777 -3.13833 0.00087 -3.04176 -0.93798 1.13744 0.09502 2.19881 -2.00896 0.00264 2.11576 -2.10919 -3.14060 -1.02748 1.03076 -0.00636 3.13434 -3.13897 0.00172 0.00414 -3.13940 -3.13504 0.00461 -0.00024 -3.13988 -3.14093 0.00261 -0.00264 3.13998 3.14090 0.00033 3.13909 -1.02986 1.02430 -0.00437 2.10988 -2.11915 -0.00108 3.13949 -3.14148 -0.00091 -3.13640 -1.01871 1.02992 0.00406 2.12176 -2.11280 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000002 0.001524 0.000302 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.248806e-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 R36 R37 R38 1 1 2 2 3 3 4 4 5 5 5 6 6 7 8 8 9 9 10 10 10 11 11 12 13 13 13 14 14 15 15 17 18 18 18 19 19 19 2 7 16 31 14 16 15 16 6 7 8 9 10 13 11 20 12 21 22 23 24 12 25 26 27 28 29 17 18 17 19 30 32 33 34 35 36 37 1.3562 1.2841 1.3776 1.016 1.3339 1.3452 1.3379 1.3341 1.4093 1.4974 1.3989 1.3984 1.5097 1.5027 1.3927 1.0849 1.3935 1.0851 1.0913 1.0937 1.0938 1.3926 1.084 1.0842 1.0903 1.0959 1.0956 1.3979 1.5039 1.396 1.5036 1.0823 1.0912 1.0933 1.0933 1.0913 1.0932 1.0932 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 2 1 1 16 14 15 6 6 7 5 5 9 1 1 5 5 5 11 6 6 12 6 6 6 22 22 23 8 8 12 9 9 11 7 7 7 27 27 28 3 3 17 4 4 17 2 2 3 14 14 15 14 14 14 32 32 33 15 15 15 35 35 36 1 2 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 7 16 31 31 16 16 7 8 8 9 10 10 5 13 13 11 20 20 12 21 21 22 23 24 23 24 24 12 25 25 11 26 26 27 28 29 28 29 29 17 18 18 17 19 19 3 4 4 15 30 30 32 33 34 33 34 34 35 36 37 36 37 37 118.1079 122.7732 121.2176 115.5701 116.439 116.0391 120.6152 119.9771 119.4071 118.3519 120.822 120.8256 124.3066 117.967 117.7264 120.8669 119.1669 119.9642 121.4325 119.0308 119.5366 111.0789 111.2095 111.2118 108.1736 108.1801 106.8148 119.4357 120.1054 120.4589 119.934 119.8533 120.2126 110.2907 110.518 110.6694 109.3802 109.2426 106.6604 121.1873 116.6721 122.1405 121.6809 116.2547 122.0644 113.2973 119.5954 127.1028 117.5501 121.1651 121.2848 111.8215 109.903 109.9209 108.9563 108.9666 107.1506 111.9594 109.787 109.7602 109.0975 109.0812 107.0255 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 7 7 2 2 1 1 31 31 16 16 14 14 16 16 15 15 7 7 8 8 6 6 8 8 6 6 7 7 5 5 10 10 5 5 5 9 9 9 1 1 1 5 5 5 5 5 20 20 6 6 21 21 8 8 25 25 3 3 18 18 3 3 3 17 17 17 4 4 19 19 4 4 4 17 17 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 2 2 7 7 16 16 16 16 14 14 16 16 15 15 16 16 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 11 11 11 11 12 12 12 12 12 12 12 12 17 17 17 17 18 18 18 18 18 18 17 17 17 17 19 19 19 19 19 16 31 5 13 3 4 3 4 17 18 2 4 17 19 2 3 9 10 9 10 1 13 1 13 11 20 11 20 12 21 12 21 22 23 24 22 23 24 27 28 29 27 28 29 12 25 12 25 11 26 11 26 9 26 9 26 15 30 15 30 32 33 34 32 33 34 14 30 14 30 35 36 37 35 36 179.8004 -8.1428 -1.0371 178.8676 175.3212 -5.3992 2.8494 -177.8711 0.135 -179.9679 179.3139 0.0994 0.2676 -179.8001 -179.4706 -0.3003 179.9925 -0.2756 -0.2929 179.4389 -74.1885 105.9067 106.0953 -73.8095 0.5216 -179.9888 -179.7604 -0.2708 -0.0825 179.7795 -179.8144 0.0477 -174.2617 -53.7225 65.1892 5.4634 126.0027 -115.0857 0.1424 121.2148 -120.857 -179.9466 -58.8742 59.054 -0.3653 179.5837 -179.8509 0.0981 0.2376 -179.8741 -179.6238 0.2645 -0.0131 -179.901 -179.9619 0.1502 -0.1502 179.9062 179.9584 0.0148 179.875 -58.9859 58.7106 -0.2289 120.9101 -121.3934 -0.0623 179.8812 -179.9907 -0.0473 -179.7509 -58.4211 58.9584 0.1812 121.511 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0316118351 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 236.18729999999988 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5.603163 7.328362 8.219174 6.084811 8.334978 7.775322 9.481178 4.942419 0.000000 4.390319 4.263965 5.491986 5.955516 3.441042 2.157589 4.021822 4.587455 2.627233 1.091297 4.824777 4.018298 4.866744 6.582818 6.975364 5.163021 7.295363 7.306102 8.043411 5.543175 2.361635 0.000000 3.317453 3.721549 5.492034 5.269052 2.819153 2.161054 2.834489 4.148498 3.285707 1.093726 4.831670 4.482317 3.338515 6.620035 6.439570 4.750498 7.080557 7.644431 7.310069 4.884493 3.534937 1.769665 0.000000 2.909251 2.646895 3.930510 4.185772 2.893579 2.161159 2.983143 4.203532 3.224169 1.093826 4.835839 4.438391 4.092969 5.021753 5.224969 3.440899 5.624470 5.946744 6.308241 4.964647 3.432031 1.769818 1.756373 0.000000 5.522111 5.493743 6.840027 7.742982 3.408398 3.901642 4.652117 2.151485 3.397671 5.411319 1.083965 2.155206 5.293587 8.104855 8.877670 6.682433 9.087192 8.616178 10.105889 2.478241 4.291069 5.889152 5.895511 5.899620 0.000000 6.194186 5.927248 7.019371 8.251584 3.879011 3.411831 5.376254 3.391192 2.149758 4.678677 2.152834 1.084241 6.215899 8.262129 9.329101 7.066934 9.382527 8.583979 10.657070 4.290774 2.468132 4.685672 5.381302 5.314418 2.487732 0.000000 2.485559 3.840894 6.000365 4.664413 3.486735 4.431324 2.140874 4.220317 5.708617 4.495761 5.555538 6.184776 1.090297 7.020975 5.925452 4.756179 7.033633 8.388485 6.342941 4.019615 6.525811 5.524574 3.895121 4.540443 6.275223 7.251957 0.000000 3.121202 4.287748 6.543686 5.693410 2.842279 3.467694 2.147949 3.661562 4.605834 3.586063 4.763869 5.156082 1.095904 7.711469 7.009194 5.465001 7.962101 8.948510 7.623333 3.807718 5.335044 4.470169 2.856229 4.046426 5.568945 6.162001 1.784026 0.000000 3.120583 4.278409 6.503850 5.726034 2.845757 4.018926 2.149586 3.052533 5.016531 4.633567 4.300293 5.140710 1.095560 7.679022 7.035865 5.457303 7.958549 8.893430 7.680300 2.697151 5.963068 5.612335 4.212937 4.958027 4.857683 6.146168 1.782226 1.757753 0.000000 5.999920 5.114957 3.359926 3.367062 7.865077 8.061571 7.233612 8.591853 8.944732 7.676760 9.422103 9.583217 8.324663 2.165925 2.165508 3.739047 1.082283 2.779825 2.778294 8.687045 9.314308 8.252305 8.087641 6.614358 10.103861 10.374015 8.027342 9.004857 9.002332 0.000000 2.073623 1.015979 2.370337 3.230529 2.408461 2.732588 2.505728 3.124967 3.604579 3.135358 3.918716 4.117197 4.000553 3.701450 4.300259 2.034259 4.533175 4.633188 5.625743 3.556027 4.300164 3.964645 3.769061 2.594145 4.753427 5.046496 4.431307 4.566646 4.504954 5.593585 0.000000 6.819286 5.601794 3.339708 4.789767 8.051034 8.043329 7.865566 8.594911 8.577671 7.856034 9.094031 9.083823 9.203144 2.161608 4.045183 4.437084 2.658687 1.091206 5.101725 8.836251 8.819258 8.242961 8.550520 6.858357 9.685158 9.671027 9.181161 9.842944 9.795869 2.447441 5.646270 0.000000 6.146735 4.856711 2.709220 4.722305 7.000356 7.082183 7.029859 7.321379 7.467688 7.207801 7.695722 7.764200 8.436960 2.139272 4.407952 3.975181 3.251302 1.093271 5.722972 7.541558 7.804256 7.644433 7.996832 6.338312 8.178836 8.296436 8.572635 9.123034 8.885528 3.536306 4.658075 1.777933 0.000000 6.166333 4.849151 2.707638 4.721303 6.972473 6.736943 7.039576 7.557471 7.119864 6.551030 7.897621 7.688565 8.471147 2.139502 4.409651 3.973919 3.254206 1.093275 5.725792 7.983630 7.243939 6.800705 7.368572 5.621163 8.549813 8.205294 8.626936 8.984338 9.087987 3.540824 4.663408 1.778051 1.759378 0.000000 6.036414 5.659360 4.780828 3.340729 8.336703 8.709927 7.314510 9.180269 9.844208 8.174539 10.259173 10.561232 8.029123 4.046769 2.163072 4.426987 2.658279 5.104006 1.091313 9.131123 10.304567 8.881617 8.265199 7.164484 10.986586 11.489365 7.433353 8.702197 8.751401 2.448027 6.458505 4.894672 5.796266 5.799403 0.000000 5.018329 4.928999 4.708963 2.698845 7.382869 7.714818 6.234434 8.383398 8.960039 7.024460 9.537869 9.794815 6.781277 4.407895 2.137462 3.955116 3.250687 5.724845 1.093224 8.391437 9.407943 7.751409 6.937716 6.082568 10.355259 10.777920 6.120268 7.332296 7.609705 3.539368 5.848001 5.796494 6.462335 6.221478 1.779544 0.000000 4.993705 4.934901 4.707722 2.702104 7.407071 8.015366 6.222442 8.168885 9.235547 7.638236 9.368413 9.850896 6.738404 4.406115 2.137141 3.955312 3.248163 5.722414 1.093249 7.970203 9.842319 8.498518 7.599900 6.748588 10.048149 10.843746 6.044471 7.501214 7.366538 3.535838 5.841372 5.794542 6.215553 6.462485 1.779385 1.757900 0.000000 C15H18N4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 236.18729999999988 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;3;4;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nN0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.317,1.4797,-.2067;-.2327,.2405,-.1662;-1.932,-1.2711,-.1927;-2.4194,1.0716,-.0221;2.5298,.4016,-.2058;2.7412,-.3169,.9879;1.5974,1.573,-.2359;3.1987,.0259,-1.3756;3.6219,-1.4029,.9623;2.0391,.0797,2.2642;4.0688,-1.0614,-1.3833;4.2796,-1.7776,-.2077;2.2026,2.9466,-.3069;-3.2359,-1.5484,-.1467;-3.7255,.7842,.0191;-1.5935,.0292,-.1286;-4.1889,-.5313,-.0403;-3.6202,-3.0007,-.2172;-4.6609,1.9556,.1343;3.0263,.5884,-2.2871;3.7956,-1.9617,1.8761;2.3922,-.5158,3.1078;2.2079,1.1349,2.4972;.9571,-.0566,2.1794;4.5755,-1.3459,-2.2984;4.9556,-2.6253,-.199;1.419,3.7047,-.3217;2.8612,3.1211,.5514;2.8221,3.0503,-1.2045;-5.2469,-.7566,-.0045;.3374,-.5924,-.2819;-4.7019,-3.1368,-.1711;-3.2463,-3.4399,-1.146;-3.1576,-3.549,.6078;-5.7057,1.6419,.1665;-4.4306,2.5257,1.0383;-4.516,2.6292,-.7145; 0.6730861 0.2012427 0.1736456 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= 544 544 544 544 544 MxSgAt= 37 MxSgA2= 37. 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= 526 RedAO= T EigKep= 1.38D-06 NBF= 526 NBsUse= 525 1.00D-06 EigRej= 5.96D-07 NBFU= 525 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= 543 543 543 543 543 MxSgAt= 37 MxSgA2= 37. 1 1.13769478e-01 -5.17321872e-01 9.75979494e-02 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 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.004479400 0.012099800 0.001553170 -0.002468866 -0.008248664 -0.001490351 -0.007029747 -0.010083497 -0.001335111 -0.003656888 0.010724541 -0.000177351 0.001105838 0.001143137 0.000702712 0.001612173 0.000537411 -0.002536551 -0.009188319 0.002008982 -0.000949377 -0.000272563 0.001994354 0.005185347 -0.000594101 -0.002538178 -0.004354902 0.001537129 0.000734950 -0.003817234 -0.002713069 -0.001868715 0.004192194 -0.003189376 -0.004332814 -0.001083508 -0.001050325 0.004081924 0.000306018 0.006431322 -0.004652822 0.000590154 0.007695928 0.002097071 0.001196898 -0.001130536 0.000405644 -0.000241541 0.004827084 -0.000550039 0.000734610 0.000880324 -0.004257520 -0.000105194 0.002166697 0.003802563 0.000387939 0.000182394 0.000689895 0.001005590 -0.000056679 -0.000522979 -0.001255657 -0.000612815 -0.001004503 -0.001402854 -0.000211409 0.002043684 0.000414593 0.001946229 0.000099384 0.001411089 -0.000798094 -0.000601424 0.001214586 -0.000936648 -0.001301229 -0.000211105 0.001749524 0.000856289 0.000266908 -0.001045789 -0.000122782 -0.002104555 -0.001550692 -0.000637215 0.001672682 0.000989018 -0.000208668 0.000092899 -0.001159955 -0.002160075 -0.000338517 0.001845310 0.000170581 -0.001463939 0.000809727 -0.000124963 0.002173346 -0.001706716 -0.000650374 -0.000459319 0.001594804 -0.000315807 -0.001682515 -0.001496991 0.001151383 -0.000143318 0.001016675 -0.000459323 0.002052163 0.012099800 0.003067269 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -801.682926652426 -801.682927439745 -0.000000787320 -801.682927444236 -0.000000004491 -801.682927448113 -0.000000003876 -801.682927448547 -0.000000000434 -801.682927448604 -0.000000000057 -801.682927448562 0.000000000042 -801.682927448617 -0.000000000055 -801.682927449 8 7.981332280680e+02 -4.562450307618e+03 1.612866419285e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605419884 LenY= 6605122314 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) PT366935.900S Mon Feb 6 18:08:00 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 36 37 N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.160029 -0.266006 0.045782 -0.096522 0.512694 -0.053407 -0.311671 -0.081760 -0.287678 -0.633338 -0.211281 -0.010607 -0.496805 0.374087 0.538519 -0.469755 -0.558395 -0.472034 -0.499840 0.123022 0.117059 0.140458 0.156567 0.167811 0.127016 0.125900 0.164648 0.148499 0.152997 0.117696 0.328231 0.154621 0.161544 0.158413 0.155132 0.163053 0.155323 -0.00000 -14.36389 -14.34411 -14.30376 -14.29877 -10.27107 -10.22647 -10.22511 -10.21463 -10.19607 -10.19157 -10.18623 -10.18390 -10.18259 -10.18182 -10.17086 -10.17076 -10.16960 -10.16912 -10.16733 -1.03242 -0.97710 -0.89305 -0.87885 -0.85495 -0.79227 -0.78293 -0.76169 -0.74420 -0.72452 -0.70425 -0.69570 -0.63707 -0.63326 -0.61453 -0.60140 -0.57087 -0.53657 -0.53169 -0.51368 -0.48761 -0.48276 -0.47383 -0.45820 -0.44789 -0.43197 -0.42879 -0.42347 -0.42122 -0.42007 -0.41085 -0.40836 -0.40455 -0.39891 -0.39325 -0.39250 -0.37736 -0.36987 -0.36514 -0.35733 -0.35344 -0.31144 -0.29580 -0.28716 -0.27822 -0.26448 -0.25703 -0.24705 -0.21483 -0.03678 -0.03206 -0.02208 -0.01571 -0.00163 0.00492 0.01362 0.01507 0.02036 0.02073 0.03010 0.03628 0.03897 0.04043 0.04471 0.04619 0.05405 0.05881 0.06304 0.06496 0.06642 0.07108 0.07389 0.07741 0.08104 0.08449 0.09282 0.09599 0.10107 0.10318 0.10618 0.10840 0.11289 0.11670 0.11799 0.12529 0.12801 0.13264 0.13702 0.13995 0.14292 0.14740 0.15023 0.15233 0.15612 0.15864 0.16300 0.16886 0.17095 0.17333 0.17953 0.18122 0.18298 0.18362 0.18740 0.19021 0.19226 0.19768 0.19791 0.20075 0.20373 0.20947 0.21417 0.21630 0.21776 0.22275 0.22336 0.22835 0.23112 0.23278 0.23722 0.23804 0.24274 0.24629 0.25193 0.25552 0.26027 0.26060 0.26412 0.26814 0.27049 0.27159 0.27558 0.27863 0.28293 0.28576 0.28849 0.29758 0.29818 0.29998 0.30776 0.31354 0.32095 0.32344 0.32447 0.32888 0.33249 0.33964 0.34210 0.34938 0.35850 0.35983 0.36818 0.37115 0.37838 0.39117 0.39339 0.39866 0.40848 0.41299 0.41768 0.42672 0.42918 0.43977 0.44374 0.44717 0.45775 0.46662 0.47673 0.47901 0.48469 0.49005 0.49720 0.50395 0.51644 0.51844 0.53447 0.54516 0.54875 0.55516 0.56244 0.56545 0.57404 0.57959 0.58551 0.59204 0.59547 0.59822 0.60285 0.60707 0.61211 0.61493 0.62527 0.63018 0.63523 0.63862 0.65227 0.65578 0.65870 0.66717 0.67322 0.67542 0.68182 0.69034 0.69808 0.70215 0.70549 0.71143 0.71657 0.71990 0.73033 0.73078 0.73867 0.74405 0.74686 0.75188 0.75806 0.76782 0.78138 0.78550 0.79690 0.81051 0.82048 0.82988 0.83227 0.83957 0.84264 0.84639 0.85899 0.86616 0.88282 0.89459 0.90121 0.90708 0.91970 0.92350 0.94138 0.94497 0.94597 0.95903 0.96595 0.97284 0.97739 0.98524 0.98988 0.99815 1.00086 1.01379 1.01616 1.01958 1.03029 1.03654 1.04445 1.05002 1.06042 1.07692 1.08414 1.10101 1.10956 1.11331 1.12628 1.15502 1.16044 1.19409 1.21546 1.22876 1.24301 1.24589 1.25593 1.27850 1.31361 1.31836 1.34054 1.34845 1.36317 1.37249 1.37666 1.37927 1.40848 1.41435 1.42789 1.43765 1.45231 1.45599 1.45797 1.47681 1.48203 1.49439 1.49744 1.50292 1.50845 1.51689 1.52193 1.54475 1.55113 1.55619 1.55907 1.56253 1.56635 1.56936 1.58067 1.58499 1.59358 1.60570 1.61396 1.61698 1.62506 1.62615 1.64494 1.65060 1.66594 1.67324 1.68629 1.69305 1.69869 1.71228 1.72797 1.74301 1.75080 1.75345 1.76919 1.77556 1.77901 1.79421 1.80411 1.81118 1.82171 1.82730 1.82791 1.83727 1.85112 1.85700 1.88074 1.89293 1.90171 1.92301 1.92385 1.93650 1.94450 1.95233 1.95486 1.96231 1.98024 2.00330 2.01135 2.01970 2.03686 2.04339 2.05281 2.05797 2.06666 2.08002 2.10038 2.13410 2.14356 2.16161 2.17506 2.18361 2.20348 2.20644 2.22453 2.22804 2.23536 2.24788 2.25851 2.30790 2.31215 2.34019 2.35682 2.36077 2.37452 2.39082 2.40130 2.40610 2.41320 2.42517 2.45011 2.45584 2.46096 2.46961 2.47704 2.48891 2.50910 2.51371 2.52392 2.53171 2.53535 2.53612 2.54853 2.55755 2.57046 2.57636 2.58681 2.60652 2.61266 2.63186 2.63741 2.64110 2.65693 2.67195 2.67744 2.68380 2.69573 2.70086 2.71010 2.71229 2.72856 2.73255 2.74411 2.75210 2.76287 2.77168 2.78253 2.80101 2.80269 2.81893 2.82560 2.83621 2.86099 2.87242 2.88167 2.90213 2.92050 2.92596 2.93652 2.94995 2.95086 2.96184 2.96896 2.98911 3.00792 3.01966 3.02486 3.03162 3.04778 3.08694 3.11322 3.13723 3.17716 3.20124 3.20781 3.25220 3.27557 3.29719 3.35291 3.37558 3.39076 3.41664 3.45112 3.49857 3.54076 3.54492 3.57676 3.63192 3.68579 3.70300 3.77183 3.78804 3.79267 3.79642 3.80141 3.82287 3.83487 3.86401 3.86945 3.90286 3.91248 3.95006 3.97290 3.98471 4.02923 4.03770 4.04571 4.11267 4.16906 4.22443 4.24657 4.27440 4.34149 4.37463 4.44443 4.54994 4.60533 4.82204 4.84721 5.11472 5.32664 5.53175 23.61023 23.76567 23.90315 23.90670 23.91671 23.92050 23.96267 23.97202 23.98752 24.00391 24.02835 24.08284 24.09430 24.10608 24.18378 35.57835 35.61242 35.70512 35.73471 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.127357 -0.238410 0.024599 -0.104186 0.645631 -0.100242 -0.341164 -0.101592 -0.306646 -0.644045 -0.196548 -0.036886 -0.496776 0.384558 0.526686 -0.462364 -0.613299 -0.431136 -0.433955 0.124601 0.118800 0.139904 0.160794 0.172172 0.128515 0.127434 0.165847 0.152189 0.153454 0.115821 0.322917 0.138596 0.159923 0.158712 0.135618 0.161379 0.161739 -0.00000 1.58856408e-01 -5.25346873e-01 1.05276637e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4038 -1.3353 0.2676 1.4204 -96.7438 -112.1723 -110.0959 1.1041 -1.2622 -0.7659 9.5936 -5.8350 -3.7586 1.1041 -1.2622 -0.7659 -78.8798 -3.2488 -0.6829 1.6294 -21.1419 -7.8104 16.6172 -0.2441 1.9028 -3.2990 -6292.5435 -1758.6546 -630.2699 -98.9330 -49.4859 21.8914 -4.3972 -10.6525 -6.1773 -1265.6778 -1177.9483 -395.6171 6.8643 7.4276 -13.4881 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -801.6829274 4.115E-9 3.285E-6 7.2531453,-4.4725721,-2.7805732,-0.2935521,0.5131397,0.3294018 C01 [X(C15H18N4)] -0.1118569 -0.5192124 -0.1738227 0.000009158 -0.000016202 -0.000002158 -0.000005250 0.000014190 0.000011194 -0.000004698 -0.000000816 -0.000001075 -0.000001317 -0.000001826 -0.000001470 0.000003768 0.000002670 -0.000000059 0.000000344 0.000006299 0.000003447 -0.000006180 0.000001647 -0.000005815 -0.000004340 -0.000004969 0.000001231 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0.000000263 -0.000000344 -0.000000863 0.000001244 0.000000127 -0.000001385 0.000000791 0.000001553 236.18729999999988 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;3;4;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nN0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4188,1.4483,.2714;.1992,.2428,.2074;1.9575,-1.1918,.3612;2.3332,1.1749,.4726;-2.5433,.2831,-.162;-2.5347,-.3273,-1.4323;-1.6926,1.4845,.1125;-3.3563,-.2296,.8543;-3.3473,-1.4469,-1.6365;-1.6741,.2177,-2.5466;-4.1558,-1.3484,.6338;-4.1494,-1.9582,-.6182;-2.3774,2.8185,.2099;3.2673,-1.4084,.4911;3.6448,.9479,.6066;1.5601,.0934,.3599;4.1672,-.3466,.621;3.7174,-2.8434,.4924;4.5201,2.1633,.7386;-3.3528,.2507,1.8271;-3.3519,-1.9234,-2.6114;-1.8643,-.3095,-3.483;-1.8652,1.2822,-2.7095;-.6108,.1196,-2.3095;-4.776,-1.7394,1.4323;-4.7681,-2.8289,-.8042;-1.6483,3.604,.4104;-2.9101,3.0457,-.7205;-3.1282,2.8105,1.0077;5.2296,-.5228,.7279;-.3343,-.6206,.1613;4.7998,-2.9289,.6005;3.2349,-3.384,1.3111;3.4137,-3.3299,-.4383;5.5739,1.8983,.8392;4.395,2.8063,-.1367;4.2134,2.7467,1.6108; Gaussian 16 GINC-FOSFORO APULGAR Optimization ferimzone_Z CONF10 gas EM64L-G16RevC.01 105 C1[X(C15H18N4)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 236.18729999999988 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;3;4;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nN0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4188,1.4483,.2714;.1992,.2428,.2074;1.9575,-1.1918,.3612;2.3332,1.1749,.4726;-2.5433,.2831,-.162;-2.5347,-.3273,-1.4323;-1.6926,1.4845,.1125;-3.3563,-.2296,.8543;-3.3473,-1.4469,-1.6365;-1.6742,.2177,-2.5466;-4.1558,-1.3484,.6338;-4.1494,-1.9582,-.6182;-2.3774,2.8185,.2099;3.2673,-1.4084,.4911;3.6448,.9479,.6066;1.5601,.0934,.3599;4.1672,-.3466,.621;3.7174,-2.8434,.4924;4.5201,2.1633,.7386;-3.3528,.2507,1.8271;-3.3519,-1.9234,-2.6114;-1.8643,-.3095,-3.483;-1.8652,1.2822,-2.7095;-.6108,.1196,-2.3095;-4.776,-1.7394,1.4323;-4.7681,-2.8289,-.8042;-1.6483,3.604,.4104;-2.9101,3.0457,-.7205;-3.1282,2.8105,1.0077;5.2296,-.5228,.7279;-.3343,-.6206,.1613;4.7998,-2.9289,.6005;3.2349,-3.384,1.3111;3.4137,-3.3299,-.4383;5.5739,1.8983,.8392;4.395,2.8063,-.1367;4.2134,2.7467,1.6108; Optimization ferimzone_Z CONF10 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/unknown_mode_of_action/ferimzone_Z/gaussian/gas/CONF10/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 2 3 3 4 4 5 5 5 6 6 7 8 8 9 9 10 10 10 11 11 12 13 13 13 14 14 15 15 17 18 18 18 19 19 19 2 7 16 31 14 16 15 16 6 7 8 9 10 13 11 20 12 21 22 23 24 12 25 26 27 28 29 17 18 17 19 30 32 33 34 35 36 37 1.3562 1.2841 1.3776 1.016 1.3339 1.3452 1.3379 1.3341 1.4093 1.4974 1.3989 1.3984 1.5097 1.5027 1.3927 1.0849 1.3935 1.0851 1.0913 1.0937 1.0938 1.3926 1.084 1.0842 1.0903 1.0959 1.0956 1.3979 1.5039 1.396 1.5036 1.0823 1.0912 1.0933 1.0933 1.0913 1.0932 1.0932 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 2 1 1 16 14 15 6 6 7 5 5 9 1 1 5 5 5 11 6 6 12 6 6 6 22 22 23 8 8 12 9 9 11 7 7 7 27 27 28 3 3 17 4 4 17 2 2 3 14 14 15 14 14 14 32 32 33 15 15 15 35 35 36 1 2 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 7 16 31 31 16 16 7 8 8 9 10 10 5 13 13 11 20 20 12 21 21 22 23 24 23 24 24 12 25 25 11 26 26 27 28 29 28 29 29 17 18 18 17 19 19 3 4 4 15 30 30 32 33 34 33 34 34 35 36 37 36 37 37 118.1079 122.7732 121.2176 115.5701 116.439 116.0391 120.6152 119.9771 119.4071 118.3519 120.822 120.8256 124.3066 117.967 117.7264 120.8669 119.1669 119.9642 121.4325 119.0308 119.5366 111.0789 111.2095 111.2118 108.1736 108.1801 106.8148 119.4357 120.1054 120.4589 119.934 119.8533 120.2126 110.2907 110.518 110.6694 109.3802 109.2426 106.6604 121.1873 116.6721 122.1405 121.6809 116.2547 122.0644 113.2973 119.5954 127.1028 117.5501 121.1651 121.2848 111.8215 109.903 109.9209 108.9563 108.9666 107.1506 111.9594 109.787 109.7602 109.0975 109.0812 107.0255 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 7 7 2 2 1 1 31 31 16 16 14 14 16 16 15 15 7 7 8 8 6 6 8 8 6 6 7 7 5 5 10 10 5 5 5 9 9 9 1 1 1 5 5 5 5 5 20 20 6 6 21 21 8 8 25 25 3 3 18 18 3 3 3 17 17 17 4 4 19 19 4 4 4 17 17 17 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 2 2 7 7 16 16 16 16 14 14 16 16 15 15 16 16 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 11 11 11 11 12 12 12 12 12 12 12 12 17 17 17 17 18 18 18 18 18 18 17 17 17 17 19 19 19 19 19 19 16 31 5 13 3 4 3 4 17 18 2 4 17 19 2 3 9 10 9 10 1 13 1 13 11 20 11 20 12 21 12 21 22 23 24 22 23 24 27 28 29 27 28 29 12 25 12 25 11 26 11 26 9 26 9 26 15 30 15 30 32 33 34 32 33 34 14 30 14 30 35 36 37 35 36 37 179.8004 -8.1428 -1.0371 178.8676 175.3212 -5.3992 2.8494 -177.8711 0.135 -179.9679 179.3139 0.0994 0.2676 -179.8001 -179.4706 -0.3003 179.9925 -0.2756 -0.2929 179.4389 -74.1885 105.9067 106.0953 -73.8095 0.5216 -179.9888 -179.7604 -0.2708 -0.0825 179.7795 -179.8144 0.0477 -174.2617 -53.7225 65.1892 5.4634 126.0027 -115.0857 0.1424 121.2148 -120.857 -179.9466 -58.8742 59.054 -0.3653 179.5837 -179.8509 0.0981 0.2376 -179.8741 -179.6238 0.2645 -0.0131 -179.901 -179.9619 0.1502 -0.1502 179.9062 179.9584 0.0148 179.875 -58.9859 58.7106 -0.2289 120.9101 -121.3934 -0.0623 179.8812 -179.9907 -0.0473 -179.7509 -58.4211 58.9584 0.1812 121.511 -121.1095 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00026 0.00040 0.00081 0.00243 0.00426 0.00609 0.00917 0.01280 0.01559 0.01638 0.01730 0.01744 0.01826 0.02075 0.02117 0.02134 0.02323 0.02449 0.02542 0.02597 0.02607 0.02724 0.02745 0.02870 0.05152 0.05470 0.05476 0.05493 0.05629 0.05702 0.05718 0.05726 0.05898 0.07199 0.11068 0.11394 0.11807 0.12143 0.12196 0.12257 0.12283 0.12286 0.12446 0.12546 0.13468 0.14097 0.14193 0.14541 0.14644 0.14660 0.14874 0.15126 0.17212 0.17590 0.18708 0.19212 0.19327 0.19505 0.19812 0.20390 0.20702 0.21652 0.22043 0.22160 0.23640 0.24732 0.28658 0.29936 0.30292 0.30754 0.31362 0.31741 0.32531 0.32906 0.33069 0.33283 0.33306 0.33511 0.33636 0.33783 0.34186 0.34289 0.34379 0.34427 0.34484 0.35284 0.35432 0.35518 0.35695 0.35898 0.36191 0.37961 0.41095 0.42893 0.44325 0.45272 0.46094 0.46206 0.46452 0.47313 0.50127 0.50803 0.54221 0.58497 0.74150 Angle between quadratic step and forces= 81.55 degrees. 1 2 0.00032602 0.00000011 0.00000011 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 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 2.56292 2.42669 2.60330 1.91992 2.52074 2.54214 2.52826 2.52117 2.66318 2.82973 2.64352 2.64259 2.85291 2.83977 2.63175 2.05019 2.63326 2.05061 2.06225 2.06684 2.06703 2.63172 2.04840 2.04892 2.06036 2.07096 2.07031 2.64159 2.84200 2.63811 2.84133 2.04522 2.06208 2.06598 2.06599 2.06228 2.06589 2.06594 2.06137 2.14280 2.11565 2.01708 2.03224 2.02526 2.10513 2.09400 2.08405 2.06563 2.10874 2.10880 2.16956 2.05891 2.05471 2.10953 2.07985 2.09377 2.11940 2.07748 2.08631 1.93869 1.94097 1.94101 1.88799 1.88810 1.86427 2.08455 2.09623 2.10240 2.09324 2.09184 2.09811 1.92494 1.92890 1.93155 1.90905 1.90664 1.86158 2.11512 2.03631 2.13175 2.12373 2.02903 2.13043 1.97741 2.08733 2.21836 2.05164 2.11473 2.11682 1.95165 1.91817 1.91848 1.90165 1.90183 1.87013 1.95406 1.91615 1.91568 1.90411 1.90383 1.86795 3.13811 -0.14212 -0.01810 3.12183 3.05993 -0.09423 0.04973 -3.10444 0.00236 -3.14103 3.12962 0.00173 0.00467 -3.13810 -3.13235 -0.00524 3.14146 -0.00481 -0.00511 3.13180 -1.29483 1.84842 1.85171 -1.28822 0.00910 -3.14140 -3.13741 -0.00473 -0.00144 3.13774 -3.13835 0.00083 -3.04144 -0.93763 1.13777 0.09535 2.19916 -2.00862 0.00249 2.11560 -2.10935 -3.14066 -1.02755 1.03069 -0.00638 3.13433 -3.13899 0.00171 0.00415 -3.13940 -3.13503 0.00462 -0.00023 -3.13986 -3.14093 0.00262 -0.00262 3.13996 3.14087 0.00026 3.13941 -1.02950 1.02469 -0.00400 2.11028 -2.11871 -0.00109 3.13952 -3.14143 -0.00082 -3.13725 -1.01964 1.02902 0.00316 2.12077 -2.11376 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 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0.00002 0.00002 0.00002 -0.00019 -0.00021 -0.00019 -0.00020 -0.00021 -0.00019 0.00037 0.00040 0.00041 0.00027 0.00030 0.00031 0.00002 0.00001 0.00002 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00003 0.00001 0.00001 0.00005 -0.00018 -0.00021 -0.00025 -0.00023 -0.00026 -0.00029 0.00004 0.00000 -0.00002 -0.00007 0.00078 0.00085 0.00084 0.00084 0.00092 0.00090 2.56286 2.42669 2.60330 1.91992 2.52075 2.54214 2.52826 2.52116 2.66318 2.82973 2.64354 2.64260 2.85292 2.83977 2.63174 2.05019 2.63325 2.05061 2.06226 2.06684 2.06703 2.63173 2.04840 2.04892 2.06036 2.07095 2.07032 2.64159 2.84200 2.63811 2.84133 2.04522 2.06208 2.06599 2.06599 2.06228 2.06589 2.06596 2.06142 2.14283 2.11569 2.01708 2.03224 2.02526 2.10514 2.09399 2.08405 2.06563 2.10877 2.10877 2.16955 2.05891 2.05472 2.10953 2.07985 2.09377 2.11940 2.07747 2.08631 1.93868 1.94096 1.94104 1.88798 1.88809 1.86428 2.08455 2.09624 2.10240 2.09324 2.09184 2.09810 1.92492 1.92892 1.93154 1.90907 1.90662 1.86158 2.11512 2.03630 2.13176 2.12373 2.02903 2.13043 1.97740 2.08734 2.21837 2.05164 2.11473 2.11682 1.95167 1.91814 1.91849 1.90163 1.90186 1.87011 1.95406 1.91617 1.91565 1.90416 1.90380 1.86794 3.13783 -0.14168 -0.01811 3.12172 3.06033 -0.09379 0.04945 -3.10467 0.00234 -3.14109 3.12973 0.00180 0.00467 -3.13804 -3.13246 -0.00530 3.14146 -0.00482 -0.00513 3.13178 -1.29497 1.84839 1.85159 -1.28824 0.00910 -3.14140 -3.13742 -0.00474 -0.00142 3.13777 -3.13833 0.00086 -3.04164 -0.93784 1.13758 0.09516 2.19895 -2.00882 0.00285 2.11600 -2.10895 -3.14039 -1.02725 1.03100 -0.00636 3.13434 -3.13897 0.00172 0.00414 -3.13940 -3.13503 0.00461 -0.00024 -3.13988 -3.14094 0.00261 -0.00265 3.13996 3.14088 0.00031 3.13923 -1.02971 1.02445 -0.00422 2.11002 -2.11900 -0.00105 3.13952 -3.14146 -0.00089 -3.13647 -1.01879 1.02985 0.00400 2.12168 -2.11286 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000002 0.001772 0.000326 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.787868e-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 R36 R37 R38 1 1 2 2 3 3 4 4 5 5 5 6 6 7 8 8 9 9 10 10 10 11 11 12 13 13 13 14 14 15 15 17 18 18 18 19 19 19 2 7 16 31 14 16 15 16 6 7 8 9 10 13 11 20 12 21 22 23 24 12 25 26 27 28 29 17 18 17 19 30 32 33 34 35 36 37 1.3562 1.2841 1.3776 1.016 1.3339 1.3452 1.3379 1.3341 1.4093 1.4974 1.3989 1.3984 1.5097 1.5027 1.3927 1.0849 1.3935 1.0851 1.0913 1.0937 1.0938 1.3926 1.084 1.0842 1.0903 1.0959 1.0956 1.3979 1.5039 1.396 1.5036 1.0823 1.0912 1.0933 1.0933 1.0913 1.0932 1.0932 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 2 1 1 16 14 15 6 6 7 5 5 9 1 1 5 5 5 11 6 6 12 6 6 6 22 22 23 8 8 12 9 9 11 7 7 7 27 27 28 3 3 17 4 4 17 2 2 3 14 14 15 14 14 14 32 32 33 15 15 15 35 35 36 1 2 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 7 16 31 31 16 16 7 8 8 9 10 10 5 13 13 11 20 20 12 21 21 22 23 24 23 24 24 12 25 25 11 26 26 27 28 29 28 29 29 17 18 18 17 19 19 3 4 4 15 30 30 32 33 34 33 34 34 35 36 37 36 37 37 118.1079 122.7732 121.2176 115.5701 116.439 116.0391 120.6152 119.9771 119.4071 118.3519 120.822 120.8256 124.3066 117.967 117.7264 120.8669 119.1669 119.9642 121.4325 119.0308 119.5366 111.0789 111.2095 111.2118 108.1736 108.1801 106.8148 119.4357 120.1054 120.4589 119.934 119.8533 120.2126 110.2907 110.518 110.6694 109.3802 109.2426 106.6604 121.1873 116.6721 122.1405 121.6809 116.2547 122.0644 113.2973 119.5954 127.1028 117.5501 121.1651 121.2848 111.8215 109.903 109.9209 108.9563 108.9666 107.1506 111.9594 109.787 109.7602 109.0975 109.0812 107.0255 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 7 7 2 2 1 1 31 31 16 16 14 14 16 16 15 15 7 7 8 8 6 6 8 8 6 6 7 7 5 5 10 10 5 5 5 9 9 9 1 1 1 5 5 5 5 5 20 20 6 6 21 21 8 8 25 25 3 3 18 18 3 3 3 17 17 17 4 4 19 19 4 4 4 17 17 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 2 2 7 7 16 16 16 16 14 14 16 16 15 15 16 16 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 11 11 11 11 12 12 12 12 12 12 12 12 17 17 17 17 18 18 18 18 18 18 17 17 17 17 19 19 19 19 19 16 31 5 13 3 4 3 4 17 18 2 4 17 19 2 3 9 10 9 10 1 13 1 13 11 20 11 20 12 21 12 21 22 23 24 22 23 24 27 28 29 27 28 29 12 25 12 25 11 26 11 26 9 26 9 26 15 30 15 30 32 33 34 32 33 34 14 30 14 30 35 36 37 35 36 179.8004 -8.1428 -1.0371 178.8676 175.3212 -5.3992 2.8494 -177.8711 0.135 -179.9679 179.3139 0.0994 0.2676 -179.8001 -179.4706 -0.3003 179.9925 -0.2756 -0.2929 179.4389 -74.1885 105.9067 106.0953 -73.8095 0.5216 -179.9888 -179.7604 -0.2708 -0.0825 179.7795 -179.8144 0.0477 -174.2617 -53.7225 65.1892 5.4634 126.0027 -115.0857 0.1424 121.2148 -120.857 -179.9466 -58.8742 59.054 -0.3653 179.5837 -179.8509 0.0981 0.2376 -179.8741 -179.6238 0.2645 -0.0131 -179.901 -179.9619 0.1502 -0.1502 179.9062 179.9584 0.0148 179.875 -58.9859 58.7106 -0.2289 120.9101 -121.3934 -0.0623 179.8812 -179.9907 -0.0473 -179.7509 -58.4211 58.9584 0.1812 121.511 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 545 A 526 A 526 828 545 68 68 1349.7995032044 37 37 37 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 -0.0317703880 0.000000 1.356239 0.000000 3.553206 2.274507 0.000000 2.772844 2.343745 2.398951 0.000000 2.461489 2.767486 4.765047 4.997756 0.000000 3.245353 3.238398 4.913567 5.438823 1.409296 0.000000 1.284147 2.264835 4.532903 4.053657 1.497430 2.525442 0.000000 3.432776 3.644575 5.422630 5.872668 1.398892 2.431688 2.501257 0.000000 4.538568 4.339623 5.674200 6.602251 2.411099 1.398397 3.793399 2.772408 0.000000 3.321364 3.330768 4.861108 5.107827 2.538809 1.509696 2.945434 3.820437 2.529491 0.000000 4.681652 4.656088 6.121302 6.964145 2.428048 2.817687 3.790020 1.392661 2.412036 4.327357 0.000000 5.129596 4.943234 6.232179 7.282120 2.794804 2.435083 4.292015 2.405259 1.393461 3.818323 1.392645 0.000000 2.391069 3.643237 5.907359 4.995981 2.567953 3.552161 1.502741 3.265705 4.748038 3.854492 4.550379 5.161653 0.000000 4.668673 3.495734 1.333921 2.747076 6.086863 6.207288 5.754312 6.737417 6.948430 6.024034 7.424631 7.519261 7.057498 0.000000 4.108050 3.539660 2.736030 1.337896 6.270984 6.630932 5.387025 7.103770 7.723759 6.226316 8.131609 8.408035 6.318527 2.389171 0.000000 2.399987 1.377607 1.345243 1.334144 4.140796 4.489575 3.546321 4.951747 5.517350 4.350133 5.901285 6.145249 4.790921 2.277489 2.266501 0.000000 4.937145 4.032800 2.380032 2.387612 6.785235 7.009334 6.160203 7.527961 7.923011 6.668795 8.382992 8.561389 7.281379 1.397870 1.396029 2.656768 0.000000 5.964553 4.688653 2.417054 4.250083 7.028413 7.008774 6.938458 7.549781 7.509470 6.904631 8.015040 7.993914 8.323663 1.503922 3.793719 3.646369 2.540205 0.000000 5.012229 4.758268 4.238679 2.414622 7.364607 7.790092 6.280952 8.232676 8.976113 7.276421 9.360224 9.694705 6.948688 3.793154 1.503567 3.631716 2.537368 5.076620 0.000000 3.530263 3.903861 5.694612 5.917702 2.147845 3.409849 2.686735 1.084914 3.857300 4.684887 2.150774 3.390171 3.187605 6.954328 7.137413 5.129733 7.639443 7.832100 8.174696 0.000000 5.318141 5.024770 6.128761 7.171535 3.394407 2.146113 4.667605 3.857520 1.085134 2.720897 3.392430 2.147117 5.603163 7.328362 8.219174 6.084811 8.334978 7.775322 9.481178 4.942419 0.000000 4.390319 4.263965 5.491986 5.955516 3.441042 2.157589 4.021822 4.587455 2.627233 1.091297 4.824777 4.018298 4.866744 6.582818 6.975364 5.163021 7.295363 7.306102 8.043411 5.543175 2.361635 0.000000 3.317453 3.721549 5.492034 5.269052 2.819153 2.161054 2.834489 4.148498 3.285707 1.093726 4.831670 4.482317 3.338515 6.620035 6.439570 4.750498 7.080557 7.644431 7.310069 4.884493 3.534937 1.769665 0.000000 2.909251 2.646895 3.930510 4.185772 2.893579 2.161159 2.983143 4.203532 3.224169 1.093826 4.835839 4.438391 4.092969 5.021753 5.224969 3.440899 5.624470 5.946744 6.308241 4.964647 3.432031 1.769818 1.756373 0.000000 5.522111 5.493743 6.840027 7.742982 3.408398 3.901642 4.652117 2.151485 3.397671 5.411319 1.083965 2.155206 5.293587 8.104855 8.877670 6.682433 9.087192 8.616178 10.105889 2.478241 4.291069 5.889152 5.895511 5.899620 0.000000 6.194186 5.927248 7.019371 8.251584 3.879011 3.411831 5.376254 3.391192 2.149758 4.678677 2.152834 1.084241 6.215899 8.262129 9.329101 7.066934 9.382527 8.583979 10.657070 4.290774 2.468132 4.685672 5.381302 5.314418 2.487732 0.000000 2.485559 3.840894 6.000365 4.664413 3.486735 4.431324 2.140874 4.220317 5.708617 4.495761 5.555538 6.184776 1.090297 7.020975 5.925452 4.756179 7.033633 8.388485 6.342941 4.019615 6.525811 5.524574 3.895121 4.540443 6.275223 7.251957 0.000000 3.121202 4.287748 6.543686 5.693410 2.842279 3.467694 2.147949 3.661562 4.605834 3.586063 4.763869 5.156082 1.095904 7.711469 7.009194 5.465001 7.962101 8.948510 7.623333 3.807718 5.335044 4.470169 2.856229 4.046426 5.568945 6.162001 1.784026 0.000000 3.120583 4.278409 6.503850 5.726034 2.845757 4.018926 2.149586 3.052533 5.016531 4.633567 4.300293 5.140710 1.095560 7.679022 7.035865 5.457303 7.958549 8.893430 7.680300 2.697151 5.963068 5.612335 4.212937 4.958027 4.857683 6.146168 1.782226 1.757753 0.000000 5.999920 5.114957 3.359926 3.367062 7.865077 8.061571 7.233612 8.591853 8.944732 7.676760 9.422103 9.583217 8.324663 2.165925 2.165508 3.739047 1.082283 2.779825 2.778294 8.687045 9.314308 8.252305 8.087641 6.614358 10.103861 10.374015 8.027342 9.004857 9.002332 0.000000 2.073623 1.015979 2.370337 3.230529 2.408461 2.732588 2.505728 3.124967 3.604579 3.135358 3.918716 4.117197 4.000553 3.701450 4.300259 2.034259 4.533175 4.633188 5.625743 3.556027 4.300164 3.964645 3.769061 2.594145 4.753427 5.046496 4.431307 4.566646 4.504954 5.593585 0.000000 6.819286 5.601794 3.339708 4.789767 8.051034 8.043329 7.865566 8.594911 8.577671 7.856034 9.094031 9.083823 9.203144 2.161608 4.045183 4.437084 2.658687 1.091206 5.101725 8.836251 8.819258 8.242961 8.550520 6.858357 9.685158 9.671027 9.181161 9.842944 9.795869 2.447441 5.646270 0.000000 6.146735 4.856711 2.709220 4.722305 7.000356 7.082183 7.029859 7.321379 7.467688 7.207801 7.695722 7.764200 8.436960 2.139272 4.407952 3.975181 3.251302 1.093271 5.722972 7.541558 7.804256 7.644433 7.996832 6.338312 8.178836 8.296436 8.572635 9.123034 8.885528 3.536306 4.658075 1.777933 0.000000 6.166333 4.849151 2.707638 4.721303 6.972473 6.736943 7.039576 7.557471 7.119864 6.551030 7.897621 7.688565 8.471147 2.139502 4.409651 3.973919 3.254206 1.093275 5.725792 7.983630 7.243939 6.800705 7.368572 5.621163 8.549813 8.205294 8.626936 8.984338 9.087987 3.540824 4.663408 1.778051 1.759378 0.000000 6.036414 5.659360 4.780828 3.340729 8.336703 8.709927 7.314510 9.180269 9.844208 8.174539 10.259173 10.561232 8.029123 4.046769 2.163072 4.426987 2.658279 5.104006 1.091313 9.131123 10.304567 8.881617 8.265199 7.164484 10.986586 11.489365 7.433353 8.702197 8.751401 2.448027 6.458505 4.894672 5.796266 5.799403 0.000000 5.018329 4.928999 4.708963 2.698845 7.382869 7.714818 6.234434 8.383398 8.960039 7.024460 9.537869 9.794815 6.781277 4.407895 2.137462 3.955116 3.250687 5.724845 1.093224 8.391437 9.407943 7.751409 6.937716 6.082568 10.355259 10.777920 6.120268 7.332296 7.609705 3.539368 5.848001 5.796494 6.462335 6.221478 1.779544 0.000000 4.993705 4.934901 4.707722 2.702104 7.407071 8.015366 6.222442 8.168885 9.235547 7.638236 9.368413 9.850896 6.738404 4.406115 2.137141 3.955312 3.248163 5.722414 1.093249 7.970203 9.842319 8.498518 7.599900 6.748588 10.048149 10.843746 6.044471 7.501214 7.366538 3.535838 5.841372 5.794542 6.215553 6.462485 1.779385 1.757900 0.000000 C15H18N4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 236.18729999999988 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;3;4;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nN0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.317,1.4797,-.2067;-.2327,.2405,-.1662;-1.932,-1.2711,-.1927;-2.4194,1.0716,-.0221;2.5298,.4016,-.2058;2.7412,-.3169,.9879;1.5974,1.573,-.2359;3.1987,.0259,-1.3756;3.6219,-1.4029,.9623;2.0391,.0797,2.2642;4.0688,-1.0614,-1.3833;4.2796,-1.7776,-.2077;2.2026,2.9466,-.3069;-3.2359,-1.5484,-.1467;-3.7255,.7842,.0191;-1.5935,.0292,-.1286;-4.1889,-.5313,-.0403;-3.6202,-3.0007,-.2172;-4.6609,1.9556,.1343;3.0263,.5884,-2.2871;3.7956,-1.9617,1.8761;2.3922,-.5158,3.1078;2.2079,1.1349,2.4972;.9571,-.0566,2.1794;4.5755,-1.3459,-2.2984;4.9556,-2.6253,-.199;1.419,3.7047,-.3217;2.8612,3.1211,.5514;2.8221,3.0503,-1.2045;-5.2469,-.7566,-.0045;.3374,-.5924,-.2819;-4.7019,-3.1368,-.1711;-3.2463,-3.4399,-1.146;-3.1576,-3.549,.6078;-5.7057,1.6419,.1665;-4.4306,2.5257,1.0383;-4.516,2.6292,-.7145; 0.6730861 0.2012427 0.1736456 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= 526 RedAO= T EigKep= 1.38D-06 NBF= 526 NBsUse= 525 1.00D-06 EigRej= 5.96D-07 NBFU= 525 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= 543 543 543 543 543 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -801.682927448611 -801.682927449 1 7.981332285734e+02 -4.562450306783e+03 1.612866417945e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605419884 LenY= 6605122314 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= 37. Will process 38 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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. 11461 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 6606028800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 111 IRICut= 277 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 111 NMatS0= 111 NMatT0= 0 NMatD0= 111 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 76.97% of shell-pairs survive, threshold= 0.20 IRatSp=77. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 3.11D-14 1.00D-09 XBig12= 3.01D+02 8.27D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 3.11D-14 1.00D-09 XBig12= 6.34D+01 1.45D+00. 111 vectors produced by pass 2 Test12= 3.11D-14 1.00D-09 XBig12= 5.26D-01 8.64D-02. 111 vectors produced by pass 3 Test12= 3.11D-14 1.00D-09 XBig12= 1.74D-03 3.96D-03. 111 vectors produced by pass 4 Test12= 3.11D-14 1.00D-09 XBig12= 4.65D-06 2.02D-04. 101 vectors produced by pass 5 Test12= 3.11D-14 1.00D-09 XBig12= 7.53D-09 1.00D-05. 30 vectors produced by pass 6 Test12= 3.11D-14 1.00D-09 XBig12= 9.68D-12 3.02D-07. 3 vectors produced by pass 7 Test12= 3.11D-14 1.00D-09 XBig12= 1.17D-14 8.85D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 689 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 220.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 284.036 -6.558 215.946 -11.556 -0.759 161.246 376.819 -12.827 330.910 -20.060 -4.771 263.322 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT76767.400S Mon Feb 6 19:28:13 2023 -14.36389 -14.34411 -14.30376 -14.29877 -10.27107 -10.22647 -10.22511 -10.21463 -10.19607 -10.19157 -10.18623 -10.18390 -10.18259 -10.18182 -10.17086 -10.17076 -10.16960 -10.16912 -10.16733 -1.03242 -0.97710 -0.89305 -0.87885 -0.85495 -0.79227 -0.78293 -0.76169 -0.74420 -0.72452 -0.70425 -0.69570 -0.63707 -0.63326 -0.61453 -0.60140 -0.57087 -0.53657 -0.53169 -0.51368 -0.48761 -0.48276 -0.47383 -0.45820 -0.44789 -0.43197 -0.42879 -0.42347 -0.42122 -0.42007 -0.41085 -0.40836 -0.40455 -0.39891 -0.39325 -0.39250 -0.37736 -0.36987 -0.36514 -0.35733 -0.35344 -0.31144 -0.29580 -0.28716 -0.27822 -0.26448 -0.25703 -0.24705 -0.21483 -0.03678 -0.03206 -0.02208 -0.01571 -0.00163 0.00492 0.01362 0.01507 0.02036 0.02073 0.03010 0.03628 0.03897 0.04043 0.04471 0.04619 0.05405 0.05881 0.06304 0.06496 0.06642 0.07108 0.07389 0.07741 0.08104 0.08449 0.09282 0.09599 0.10107 0.10318 0.10618 0.10840 0.11289 0.11670 0.11799 0.12529 0.12801 0.13264 0.13702 0.13995 0.14292 0.14740 0.15023 0.15233 0.15612 0.15864 0.16300 0.16886 0.17095 0.17333 0.17953 0.18122 0.18298 0.18362 0.18740 0.19021 0.19226 0.19768 0.19791 0.20075 0.20373 0.20947 0.21417 0.21630 0.21776 0.22275 0.22336 0.22835 0.23112 0.23278 0.23722 0.23804 0.24274 0.24629 0.25193 0.25552 0.26027 0.26060 0.26412 0.26814 0.27049 0.27159 0.27558 0.27863 0.28293 0.28576 0.28849 0.29758 0.29818 0.29998 0.30776 0.31354 0.32095 0.32344 0.32447 0.32888 0.33249 0.33964 0.34210 0.34938 0.35850 0.35983 0.36818 0.37115 0.37838 0.39117 0.39339 0.39866 0.40848 0.41299 0.41768 0.42672 0.42918 0.43977 0.44374 0.44717 0.45775 0.46662 0.47673 0.47901 0.48469 0.49005 0.49720 0.50395 0.51644 0.51844 0.53447 0.54516 0.54875 0.55516 0.56244 0.56545 0.57404 0.57959 0.58551 0.59204 0.59547 0.59822 0.60285 0.60707 0.61211 0.61493 0.62527 0.63018 0.63523 0.63862 0.65227 0.65578 0.65870 0.66717 0.67322 0.67542 0.68182 0.69034 0.69808 0.70215 0.70549 0.71143 0.71657 0.71990 0.73033 0.73078 0.73867 0.74405 0.74686 0.75188 0.75806 0.76782 0.78138 0.78550 0.79690 0.81051 0.82048 0.82988 0.83227 0.83957 0.84264 0.84639 0.85899 0.86616 0.88282 0.89459 0.90121 0.90708 0.91970 0.92350 0.94138 0.94497 0.94597 0.95903 0.96595 0.97284 0.97739 0.98524 0.98988 0.99815 1.00086 1.01379 1.01616 1.01958 1.03029 1.03654 1.04445 1.05002 1.06042 1.07692 1.08414 1.10101 1.10956 1.11331 1.12628 1.15502 1.16044 1.19409 1.21546 1.22876 1.24301 1.24589 1.25593 1.27850 1.31361 1.31836 1.34054 1.34845 1.36317 1.37249 1.37666 1.37927 1.40848 1.41435 1.42789 1.43765 1.45231 1.45599 1.45797 1.47681 1.48203 1.49439 1.49744 1.50292 1.50845 1.51689 1.52193 1.54475 1.55113 1.55619 1.55907 1.56253 1.56635 1.56936 1.58067 1.58499 1.59358 1.60570 1.61396 1.61698 1.62506 1.62615 1.64494 1.65060 1.66594 1.67324 1.68629 1.69305 1.69869 1.71228 1.72797 1.74301 1.75080 1.75345 1.76919 1.77556 1.77901 1.79421 1.80411 1.81118 1.82171 1.82730 1.82791 1.83727 1.85112 1.85700 1.88074 1.89293 1.90171 1.92301 1.92385 1.93650 1.94450 1.95233 1.95486 1.96231 1.98024 2.00330 2.01135 2.01970 2.03686 2.04339 2.05281 2.05797 2.06666 2.08002 2.10038 2.13410 2.14356 2.16161 2.17506 2.18361 2.20348 2.20644 2.22453 2.22804 2.23536 2.24788 2.25851 2.30790 2.31215 2.34019 2.35682 2.36077 2.37452 2.39082 2.40130 2.40610 2.41320 2.42517 2.45011 2.45584 2.46096 2.46961 2.47704 2.48891 2.50910 2.51371 2.52392 2.53171 2.53535 2.53612 2.54853 2.55755 2.57046 2.57636 2.58681 2.60652 2.61266 2.63186 2.63741 2.64110 2.65693 2.67195 2.67744 2.68380 2.69573 2.70086 2.71010 2.71229 2.72856 2.73255 2.74411 2.75210 2.76287 2.77168 2.78253 2.80101 2.80269 2.81893 2.82560 2.83621 2.86099 2.87242 2.88167 2.90213 2.92050 2.92596 2.93652 2.94995 2.95086 2.96184 2.96896 2.98911 3.00792 3.01966 3.02486 3.03162 3.04778 3.08694 3.11322 3.13723 3.17716 3.20124 3.20781 3.25220 3.27557 3.29719 3.35291 3.37558 3.39076 3.41664 3.45112 3.49857 3.54076 3.54492 3.57676 3.63192 3.68579 3.70300 3.77183 3.78804 3.79267 3.79642 3.80141 3.82287 3.83487 3.86401 3.86945 3.90286 3.91248 3.95006 3.97290 3.98471 4.02923 4.03770 4.04571 4.11267 4.16906 4.22443 4.24657 4.27440 4.34149 4.37463 4.44443 4.54994 4.60533 4.82204 4.84721 5.11472 5.32664 5.53175 23.61023 23.76567 23.90315 23.90670 23.91671 23.92050 23.96267 23.97202 23.98752 24.00391 24.02835 24.08284 24.09430 24.10608 24.18378 35.57835 35.61242 35.70512 35.73471 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.127358 -0.238410 0.024599 -0.104186 0.645631 -0.100242 -0.341164 -0.101592 -0.306646 -0.644045 -0.196548 -0.036886 -0.496776 0.384558 0.526686 -0.462364 -0.613299 -0.431136 -0.433955 0.124601 0.118800 0.139904 0.160794 0.172172 0.128515 0.127434 0.165847 0.152189 0.153454 0.115821 0.322917 0.138596 0.159923 0.158712 0.135618 0.161379 0.161739 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 N N N N C C C C C C C C C C C C C C C 0.127358 0.084507 0.024599 -0.104186 0.645631 -0.100242 -0.341164 0.023010 -0.187846 -0.171175 -0.068032 0.090548 -0.025285 0.384558 0.526686 -0.462364 -0.497478 0.026095 0.024781 0.00000 1.58855421e-01 -5.25345997e-01 1.05276672e-01 2.84035805e+02 -6.55789812e+00 2.15945582e+02 -1.15559379e+01 -7.59395583e-01 1.61246418e+02 -0.0005 -0.0004 -0.0002 2.7003 3.3417 5.1921 24.5172 30.2302 43.8400 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.5131 30.2277 43.8396 59.6521 64.4411 74.6403 105.1369 114.1209 156.0142 168.5768 170.4910 181.0259 211.0129 217.7094 235.5312 262.6993 304.4660 341.5877 349.8478 398.2120 418.5712 474.2880 489.5583 536.6660 549.0643 563.8440 565.3961 576.1064 582.1777 626.2056 639.9006 653.6990 714.9929 747.0674 763.6595 779.0122 806.7654 824.3588 832.4714 883.7759 958.2188 961.8475 977.1138 1001.4893 1008.6034 1014.2406 1025.5143 1042.8241 1047.2572 1053.0986 1059.6394 1064.1696 1066.3554 1076.7680 1101.4762 1156.1578 1178.3686 1194.4685 1204.4720 1223.0400 1267.0980 1295.8706 1305.8173 1322.2174 1363.7573 1372.8309 1403.9781 1407.6904 1414.0288 1424.1243 1467.1875 1474.7518 1475.1643 1476.0115 1477.0305 1478.6301 1488.1546 1489.2573 1496.4129 1498.0844 1516.6956 1558.0282 1599.5292 1608.4565 1615.9276 1640.0745 1678.6467 3010.4590 3027.3548 3033.0426 3033.3001 3055.1043 3079.0222 3091.6858 3092.4452 3105.8024 3114.1934 3114.6454 3121.4214 3155.2648 3161.4111 3173.3833 3187.4172 3191.2994 3512.1183 4.0405 3.7488 4.7785 1.0880 3.2001 1.0786 3.9413 1.1517 3.7191 3.0507 2.9285 1.0950 4.9810 4.8428 2.9996 2.9911 2.9752 3.6889 4.4727 3.3286 4.0464 3.0255 4.0279 4.5055 4.1455 4.6868 3.4365 1.3241 3.1876 4.4533 4.3293 3.4272 4.9392 1.8229 3.7032 2.0892 7.0820 4.6453 1.2314 1.3149 3.2253 1.4021 2.9475 1.3095 4.1490 1.5714 1.6972 1.6112 1.5541 1.6584 1.5969 1.9956 1.8896 2.6720 3.2788 1.6857 3.3406 1.1247 1.4804 2.6496 7.6191 4.1137 1.8110 3.7171 3.5325 2.1100 1.2893 1.2414 1.4414 1.2312 1.7029 1.0815 1.0443 1.0793 1.0439 1.6526 1.1088 1.1120 1.5965 1.5550 2.0475 2.5566 6.9390 5.6413 5.2387 5.5371 8.6671 1.0377 1.0364 1.0355 1.0354 1.0991 1.1000 1.1001 1.1000 1.1019 1.1032 1.1029 1.1001 1.0864 1.0887 1.0925 1.0977 1.0922 1.0756 0.0014 0.0020 0.0054 0.0023 0.0078 0.0035 0.0257 0.0088 0.0533 0.0511 0.0502 0.0211 0.1307 0.1352 0.0980 0.1216 0.1625 0.2536 0.3225 0.3110 0.4177 0.4010 0.5688 0.7646 0.7363 0.8779 0.6472 0.2589 0.6365 1.0289 1.0445 0.8629 1.4877 0.5994 1.2724 0.7470 2.7158 1.8599 0.5028 0.6051 1.7448 0.7642 1.6580 0.7738 2.4868 0.9524 1.0516 1.0323 1.0043 1.0836 1.0565 1.3315 1.2660 1.8253 2.3437 1.3276 2.7330 0.9455 1.2654 2.3351 7.2073 4.0701 1.8194 3.8288 3.8709 2.3429 1.4974 1.4494 1.6981 1.4712 2.1597 1.3858 1.3389 1.3854 1.3419 2.1288 1.4467 1.4532 2.1063 2.0561 2.7750 3.6565 10.4600 8.5991 8.0597 8.7753 14.3893 5.5412 5.5965 5.6125 5.6129 6.0445 6.1442 6.1957 6.1979 6.2623 6.3039 6.3040 6.3151 6.3724 6.4111 6.4824 6.5705 6.5539 7.8172 0.1658 0.3489 0.7191 0.0498 2.6266 0.8064 1.1727 0.0599 1.9254 1.0088 0.1965 0.1806 0.2596 0.3557 9.1307 2.1209 0.3566 0.8867 2.8621 3.1731 2.3998 6.5061 3.8303 3.3232 10.8565 1.8511 0.7965 42.7728 6.1879 6.0679 3.0351 2.6578 0.7335 30.1484 7.5242 37.9326 6.8065 1.6095 16.0017 0.1908 9.7901 0.8345 3.1283 0.0068 17.7639 1.3062 4.2715 2.0645 0.2293 7.8946 0.0155 8.7689 3.4725 8.0048 62.6577 32.0176 129.5018 0.6411 13.8544 2.8697 8.0897 56.4281 5.6015 10.2178 113.8623 119.3515 29.2960 9.8889 2.9862 2.3615 5.4105 17.1250 4.9862 10.8899 10.9079 24.9878 53.2371 82.3229 88.8889 67.9324 6.4461 514.6969 727.7103 2.0688 233.7161 3.4697 13.6280 34.9169 18.2686 18.9281 10.4501 15.4250 7.3990 7.3911 9.3309 17.2125 13.4995 24.4007 12.3270 5.8573 1.6323 20.2874 20.0902 7.6352 41.7581 0.00 -0.01 -0.12 0.00 -0.01 -0.10 -0.01 0.00 -0.11 0.01 -0.01 0.07 0.00 -0.01 -0.02 -0.06 0.02 0.01 0.00 -0.01 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oldchk=/home/apulgar/almacen/pesticidas/unknown_mode_of_action/ferimzone_Z/gaus #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction ferimzone_Z CONF10 gas Redundant internal coordinates found in file. 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4.438391 4.092969 5.021753 5.224969 3.440899 5.624470 5.946744 6.308241 4.964647 3.432031 1.769818 1.756373 0.000000 5.522111 5.493743 6.840027 7.742982 3.408398 3.901642 4.652117 2.151485 3.397671 5.411319 1.083965 2.155206 5.293587 8.104855 8.877670 6.682433 9.087192 8.616178 10.105889 2.478241 4.291069 5.889152 5.895511 5.899620 0.000000 6.194186 5.927248 7.019371 8.251584 3.879011 3.411831 5.376254 3.391192 2.149758 4.678677 2.152834 1.084241 6.215899 8.262129 9.329101 7.066934 9.382527 8.583979 10.657070 4.290774 2.468132 4.685672 5.381302 5.314418 2.487732 0.000000 2.485559 3.840894 6.000365 4.664413 3.486735 4.431324 2.140874 4.220317 5.708617 4.495761 5.555538 6.184776 1.090297 7.020975 5.925452 4.756179 7.033633 8.388485 6.342941 4.019615 6.525811 5.524574 3.895121 4.540443 6.275223 7.251957 0.000000 3.121202 4.287748 6.543686 5.693410 2.842279 3.467694 2.147949 3.661562 4.605834 3.586063 4.763869 5.156082 1.095904 7.711469 7.009194 5.465001 7.962101 8.948510 7.623333 3.807718 5.335044 4.470169 2.856229 4.046426 5.568945 6.162001 1.784026 0.000000 3.120583 4.278409 6.503850 5.726034 2.845757 4.018926 2.149586 3.052533 5.016531 4.633567 4.300293 5.140710 1.095560 7.679022 7.035865 5.457303 7.958549 8.893430 7.680300 2.697151 5.963068 5.612335 4.212937 4.958027 4.857683 6.146168 1.782226 1.757753 0.000000 5.999920 5.114957 3.359926 3.367062 7.865077 8.061571 7.233612 8.591853 8.944732 7.676760 9.422103 9.583217 8.324663 2.165925 2.165508 3.739047 1.082283 2.779825 2.778294 8.687045 9.314308 8.252305 8.087641 6.614358 10.103861 10.374015 8.027342 9.004857 9.002332 0.000000 2.073623 1.015979 2.370337 3.230529 2.408461 2.732588 2.505728 3.124967 3.604579 3.135358 3.918716 4.117197 4.000553 3.701450 4.300259 2.034259 4.533175 4.633188 5.625743 3.556027 4.300164 3.964645 3.769061 2.594145 4.753427 5.046496 4.431307 4.566646 4.504954 5.593585 0.000000 6.819286 5.601794 3.339708 4.789767 8.051034 8.043329 7.865566 8.594911 8.577671 7.856034 9.094031 9.083823 9.203144 2.161608 4.045183 4.437084 2.658687 1.091206 5.101725 8.836251 8.819258 8.242961 8.550520 6.858357 9.685158 9.671027 9.181161 9.842944 9.795869 2.447441 5.646270 0.000000 6.146735 4.856711 2.709220 4.722305 7.000356 7.082183 7.029859 7.321379 7.467688 7.207801 7.695722 7.764200 8.436960 2.139272 4.407952 3.975181 3.251302 1.093271 5.722972 7.541558 7.804256 7.644433 7.996832 6.338312 8.178836 8.296436 8.572635 9.123034 8.885528 3.536306 4.658075 1.777933 0.000000 6.166333 4.849151 2.707638 4.721303 6.972473 6.736943 7.039576 7.557471 7.119864 6.551030 7.897621 7.688565 8.471147 2.139502 4.409651 3.973919 3.254206 1.093275 5.725792 7.983630 7.243939 6.800705 7.368572 5.621163 8.549813 8.205294 8.626936 8.984338 9.087987 3.540824 4.663408 1.778051 1.759378 0.000000 6.036414 5.659360 4.780828 3.340729 8.336703 8.709927 7.314510 9.180269 9.844208 8.174539 10.259173 10.561232 8.029123 4.046769 2.163072 4.426987 2.658279 5.104006 1.091313 9.131123 10.304567 8.881617 8.265199 7.164484 10.986586 11.489365 7.433353 8.702197 8.751401 2.448027 6.458505 4.894672 5.796266 5.799403 0.000000 5.018329 4.928999 4.708963 2.698845 7.382869 7.714818 6.234434 8.383398 8.960039 7.024460 9.537869 9.794815 6.781277 4.407895 2.137462 3.955116 3.250687 5.724845 1.093224 8.391437 9.407943 7.751409 6.937716 6.082568 10.355259 10.777920 6.120268 7.332296 7.609705 3.539368 5.848001 5.796494 6.462335 6.221478 1.779544 0.000000 4.993705 4.934901 4.707722 2.702104 7.407071 8.015366 6.222442 8.168885 9.235547 7.638236 9.368413 9.850896 6.738404 4.406115 2.137141 3.955312 3.248163 5.722414 1.093249 7.970203 9.842319 8.498518 7.599900 6.748588 10.048149 10.843746 6.044471 7.501214 7.366538 3.535838 5.841372 5.794542 6.215553 6.462485 1.779385 1.757900 0.000000 C15H18N4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 236.18729999999988 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;3;4;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nN0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.317,1.4797,-.2067;-.2327,.2405,-.1662;-1.932,-1.2711,-.1927;-2.4194,1.0716,-.0221;2.5298,.4016,-.2058;2.7412,-.3169,.9879;1.5974,1.573,-.2359;3.1987,.0259,-1.3756;3.6219,-1.4029,.9623;2.0391,.0797,2.2642;4.0688,-1.0614,-1.3833;4.2796,-1.7776,-.2077;2.2026,2.9466,-.3069;-3.2359,-1.5484,-.1467;-3.7255,.7842,.0191;-1.5935,.0292,-.1286;-4.1889,-.5313,-.0403;-3.6202,-3.0007,-.2172;-4.6609,1.9556,.1343;3.0263,.5884,-2.2871;3.7956,-1.9617,1.8761;2.3922,-.5158,3.1078;2.2079,1.1349,2.4972;.9571,-.0566,2.1794;4.5755,-1.3459,-2.2984;4.9556,-2.6253,-.199;1.419,3.7047,-.3217;2.8612,3.1211,.5514;2.8221,3.0503,-1.2045;-5.2469,-.7566,-.0045;.3374,-.5924,-.2819;-4.7019,-3.1368,-.1711;-3.2463,-3.4399,-1.146;-3.1576,-3.549,.6078;-5.7057,1.6419,.1665;-4.4306,2.5257,1.0383;-4.516,2.6292,-.7145; 0.6730861 0.2012427 0.1736456 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= 526 RedAO= T EigKep= 1.38D-06 NBF= 526 NBsUse= 525 1.00D-06 EigRej= 5.96D-07 NBFU= 525 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= 543 543 543 543 543 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -801.682927448608 -801.682927449 1 7.981332275448e+02 -4.562450307137e+03 1.612866419327e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605419884 LenY= 6605122314 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. PT535S Mon Feb 6 19:28:48 2023 -14.36389 -14.34411 -14.30376 -14.29877 -10.27107 -10.22647 -10.22511 -10.21463 -10.19607 -10.19157 -10.18623 -10.18390 -10.18259 -10.18182 -10.17086 -10.17076 -10.16960 -10.16912 -10.16733 -1.03242 -0.97710 -0.89305 -0.87885 -0.85495 -0.79227 -0.78293 -0.76169 -0.74420 -0.72452 -0.70425 -0.69570 -0.63707 -0.63326 -0.61453 -0.60140 -0.57087 -0.53657 -0.53169 -0.51368 -0.48761 -0.48276 -0.47383 -0.45820 -0.44789 -0.43197 -0.42879 -0.42347 -0.42122 -0.42007 -0.41085 -0.40836 -0.40455 -0.39891 -0.39325 -0.39250 -0.37736 -0.36987 -0.36514 -0.35733 -0.35344 -0.31144 -0.29580 -0.28716 -0.27822 -0.26448 -0.25703 -0.24705 -0.21483 -0.03678 -0.03206 -0.02208 -0.01571 -0.00163 0.00492 0.01362 0.01507 0.02036 0.02073 0.03010 0.03628 0.03897 0.04043 0.04471 0.04619 0.05405 0.05881 0.06304 0.06496 0.06642 0.07108 0.07389 0.07741 0.08104 0.08449 0.09282 0.09599 0.10107 0.10318 0.10618 0.10840 0.11289 0.11670 0.11799 0.12529 0.12801 0.13264 0.13702 0.13995 0.14292 0.14740 0.15023 0.15233 0.15612 0.15864 0.16300 0.16886 0.17095 0.17333 0.17953 0.18122 0.18298 0.18362 0.18740 0.19021 0.19226 0.19768 0.19791 0.20075 0.20373 0.20947 0.21417 0.21630 0.21776 0.22275 0.22336 0.22835 0.23112 0.23278 0.23722 0.23804 0.24274 0.24629 0.25193 0.25552 0.26027 0.26060 0.26412 0.26814 0.27049 0.27159 0.27558 0.27863 0.28293 0.28576 0.28849 0.29758 0.29818 0.29998 0.30776 0.31354 0.32095 0.32344 0.32447 0.32888 0.33249 0.33964 0.34210 0.34938 0.35850 0.35983 0.36818 0.37115 0.37838 0.39117 0.39339 0.39866 0.40848 0.41299 0.41768 0.42672 0.42918 0.43977 0.44374 0.44717 0.45775 0.46662 0.47673 0.47901 0.48469 0.49005 0.49720 0.50395 0.51644 0.51844 0.53447 0.54516 0.54875 0.55516 0.56244 0.56545 0.57404 0.57959 0.58551 0.59204 0.59547 0.59822 0.60285 0.60707 0.61211 0.61493 0.62527 0.63018 0.63523 0.63862 0.65227 0.65578 0.65870 0.66717 0.67322 0.67542 0.68182 0.69034 0.69808 0.70215 0.70549 0.71143 0.71657 0.71990 0.73033 0.73078 0.73867 0.74405 0.74686 0.75188 0.75806 0.76782 0.78138 0.78550 0.79690 0.81051 0.82048 0.82988 0.83227 0.83957 0.84264 0.84639 0.85899 0.86616 0.88282 0.89459 0.90121 0.90708 0.91970 0.92350 0.94138 0.94497 0.94597 0.95903 0.96595 0.97284 0.97739 0.98524 0.98988 0.99815 1.00086 1.01379 1.01616 1.01958 1.03029 1.03654 1.04445 1.05002 1.06042 1.07692 1.08414 1.10101 1.10956 1.11331 1.12628 1.15502 1.16044 1.19409 1.21546 1.22876 1.24301 1.24589 1.25593 1.27850 1.31361 1.31836 1.34054 1.34845 1.36317 1.37249 1.37666 1.37927 1.40848 1.41435 1.42789 1.43765 1.45231 1.45599 1.45797 1.47681 1.48203 1.49439 1.49744 1.50292 1.50845 1.51689 1.52193 1.54475 1.55113 1.55619 1.55907 1.56253 1.56635 1.56936 1.58067 1.58499 1.59358 1.60570 1.61396 1.61698 1.62506 1.62615 1.64494 1.65060 1.66594 1.67324 1.68629 1.69305 1.69869 1.71228 1.72797 1.74301 1.75080 1.75345 1.76919 1.77556 1.77901 1.79421 1.80411 1.81118 1.82171 1.82730 1.82791 1.83727 1.85112 1.85700 1.88074 1.89293 1.90171 1.92301 1.92385 1.93650 1.94450 1.95233 1.95486 1.96231 1.98024 2.00330 2.01135 2.01970 2.03686 2.04339 2.05281 2.05797 2.06666 2.08002 2.10038 2.13410 2.14356 2.16161 2.17506 2.18361 2.20348 2.20644 2.22453 2.22804 2.23536 2.24788 2.25851 2.30790 2.31215 2.34019 2.35682 2.36077 2.37452 2.39082 2.40130 2.40610 2.41320 2.42517 2.45011 2.45584 2.46096 2.46961 2.47704 2.48891 2.50910 2.51371 2.52392 2.53171 2.53535 2.53612 2.54853 2.55755 2.57046 2.57636 2.58681 2.60652 2.61266 2.63186 2.63741 2.64110 2.65693 2.67195 2.67744 2.68380 2.69573 2.70086 2.71010 2.71229 2.72856 2.73255 2.74411 2.75210 2.76287 2.77168 2.78253 2.80101 2.80269 2.81893 2.82560 2.83621 2.86099 2.87242 2.88167 2.90213 2.92050 2.92596 2.93652 2.94995 2.95086 2.96184 2.96896 2.98911 3.00792 3.01966 3.02486 3.03162 3.04778 3.08694 3.11322 3.13723 3.17716 3.20124 3.20781 3.25220 3.27557 3.29719 3.35291 3.37558 3.39076 3.41664 3.45112 3.49857 3.54076 3.54492 3.57676 3.63192 3.68579 3.70300 3.77183 3.78804 3.79267 3.79642 3.80141 3.82287 3.83487 3.86401 3.86945 3.90286 3.91248 3.95006 3.97290 3.98471 4.02923 4.03770 4.04571 4.11267 4.16906 4.22443 4.24657 4.27440 4.34149 4.37463 4.44443 4.54994 4.60533 4.82204 4.84721 5.11472 5.32664 5.53175 23.61023 23.76567 23.90315 23.90670 23.91671 23.92050 23.96267 23.97202 23.98752 24.00391 24.02835 24.08284 24.09430 24.10608 24.18378 35.57835 35.61242 35.70512 35.73471 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.127357 -0.238409 0.024599 -0.104186 0.645631 -0.100242 -0.341164 -0.101592 -0.306646 -0.644045 -0.196548 -0.036886 -0.496776 0.384558 0.526685 -0.462364 -0.613299 -0.431136 -0.433955 0.124601 0.118800 0.139904 0.160794 0.172172 0.128515 0.127434 0.165847 0.152189 0.153454 0.115821 0.322917 0.138596 0.159923 0.158712 0.135618 0.161379 0.161739 -0.00000 0.4038 -1.3353 0.2676 1.4204 -96.7438 -112.1723 -110.0959 1.1041 -1.2622 -0.7659 9.5935 -5.8350 -3.7586 1.1041 -1.2622 -0.7659 -78.8797 -3.2488 -0.6829 1.6294 -21.1419 -7.8104 16.6172 -0.2441 1.9028 -3.2990 -6292.5437 -1758.6546 -630.2699 -98.9331 -49.4859 21.8914 -4.3972 -10.6525 -6.1773 -1265.6777 -1177.9483 -395.6171 6.8643 7.4276 -13.4881 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FOSFORO APULGAR 2023-02-06T00:00:00.000 0 Wavefunction ferimzone_Z CONF10 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-801.6829274 RMSD=6.894e-09 Dipole=-0.1118578,-0.5192135,-0.1738228 Quadrupole=7.2531375,-4.4725675,-2.7805701,-0.2935476,0.5131383,0.3294024 PG=C01 [X(C15H18N4)] 0 -0.4188353623 1.4483403983 0.2714344886 0 0.199160028 0.2427858516 0.2073646925 0 1.9574658476 -1.1918127519 0.3612065871 0 2.333156034 1.1749204105 0.4725566217 0 -2.5432640956 0.2830821799 -0.1620438529 0 -2.5346706058 -0.3273266206 -1.4322575268 0 -1.6925943831 1.4844541398 0.112480536 0 -3.3562838635 -0.2296265855 0.8543362373 0 -3.3472977228 -1.4468905875 -1.6365341644 0 -1.6741498309 0.2176672914 -2.5465593707 0 -4.1557552006 -1.3484360346 0.6338449233 0 -4.1493736763 -1.9581797628 -0.6182061102 0 -2.3774021656 2.8185380294 0.2098910785 0 3.2672609714 -1.4083976749 0.4910975052 0 3.6448254724 0.9479234842 0.6065718531 0 1.5601192267 0.0934077461 0.3599361582 0 4.167151251 -0.346627749 0.6210272591 0 3.7173637396 -2.8433847154 0.4924320492 0 4.5200947657 2.1633223647 0.7385673981 0 -3.3527975643 0.2506702529 1.8271373649 0 -3.3519466738 -1.9233762166 -2.6114467723 0 -1.864275237 -0.3095014611 -3.4829755369 0 -1.8651587875 1.2821856461 -2.7095113065 0 -0.6108209748 0.1196417671 -2.3095421441 0 -4.7759543318 -1.7394007747 1.4322681876 0 -4.7681099002 -2.8289004462 -0.8041887269 0 -1.6483388734 3.6040324532 0.4104215635 0 -2.910093663 3.0457088566 -0.7205057826 0 -3.128154721 2.8105020526 1.0077365394 0 5.2296342833 -0.5228198138 0.7279007583 0 -0.3343218374 -0.6206312733 0.1613149695 0 4.7998328897 -2.9288573058 0.6005334506 0 3.2349084 -3.3840121543 1.3110894623 0 3.413699357 -3.3298976257 -0.4383437059 0 5.5739448314 1.898314041 0.8392403345 0 4.3950009745 2.8062937272 -0.1366911031 0 4.2133812844 2.7467199524 1.6107866844 Gaussian 16 6-Feb-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C15H18N4)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 236.18729999999988 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;3;4;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nN0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4188,1.4483,.2714;.1992,.2428,.2074;1.9575,-1.1918,.3612;2.3332,1.1749,.4726;-2.5433,.2831,-.162;-2.5347,-.3273,-1.4323;-1.6926,1.4845,.1125;-3.3563,-.2296,.8543;-3.3473,-1.4469,-1.6365;-1.6742,.2177,-2.5466;-4.1558,-1.3484,.6338;-4.1494,-1.9582,-.6182;-2.3774,2.8185,.2099;3.2673,-1.4084,.4911;3.6448,.9479,.6066;1.5601,.0934,.3599;4.1672,-.3466,.621;3.7174,-2.8434,.4924;4.5201,2.1633,.7386;-3.3528,.2507,1.8271;-3.3519,-1.9234,-2.6114;-1.8643,-.3095,-3.483;-1.8652,1.2822,-2.7095;-.6108,.1196,-2.3095;-4.776,-1.7394,1.4323;-4.7681,-2.8289,-.8042;-1.6483,3.604,.4104;-2.9101,3.0457,-.7205;-3.1282,2.8105,1.0077;5.2296,-.5228,.7279;-.3343,-.6206,.1613;4.7998,-2.9289,.6005;3.2349,-3.384,1.3111;3.4137,-3.3299,-.4383;5.5739,1.8983,.8392;4.395,2.8063,-.1367;4.2134,2.7467,1.6108; oldchk=/home/apulgar/almacen/pesticidas/unknown_mode_of_action/ferimzone_Z/gaus #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 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=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 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 ferimzone_Z CONF10 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 545 A 526 A 526 828 545 68 68 1349.7995032044 37 37 37 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 -0.0317703880 0.000000 1.356239 0.000000 3.553206 2.274507 0.000000 2.772844 2.343745 2.398951 0.000000 2.461489 2.767486 4.765047 4.997756 0.000000 3.245353 3.238398 4.913567 5.438823 1.409296 0.000000 1.284147 2.264835 4.532903 4.053657 1.497430 2.525442 0.000000 3.432776 3.644575 5.422630 5.872668 1.398892 2.431688 2.501257 0.000000 4.538568 4.339623 5.674200 6.602251 2.411099 1.398397 3.793399 2.772408 0.000000 3.321364 3.330768 4.861108 5.107827 2.538809 1.509696 2.945434 3.820437 2.529491 0.000000 4.681652 4.656088 6.121302 6.964145 2.428048 2.817687 3.790020 1.392661 2.412036 4.327357 0.000000 5.129596 4.943234 6.232179 7.282120 2.794804 2.435083 4.292015 2.405259 1.393461 3.818323 1.392645 0.000000 2.391069 3.643237 5.907359 4.995981 2.567953 3.552161 1.502741 3.265705 4.748038 3.854492 4.550379 5.161653 0.000000 4.668673 3.495734 1.333921 2.747076 6.086863 6.207288 5.754312 6.737417 6.948430 6.024034 7.424631 7.519261 7.057498 0.000000 4.108050 3.539660 2.736030 1.337896 6.270984 6.630932 5.387025 7.103770 7.723759 6.226316 8.131609 8.408035 6.318527 2.389171 0.000000 2.399987 1.377607 1.345243 1.334144 4.140796 4.489575 3.546321 4.951747 5.517350 4.350133 5.901285 6.145249 4.790921 2.277489 2.266501 0.000000 4.937145 4.032800 2.380032 2.387612 6.785235 7.009334 6.160203 7.527961 7.923011 6.668795 8.382992 8.561389 7.281379 1.397870 1.396029 2.656768 0.000000 5.964553 4.688653 2.417054 4.250083 7.028413 7.008774 6.938458 7.549781 7.509470 6.904631 8.015040 7.993914 8.323663 1.503922 3.793719 3.646369 2.540205 0.000000 5.012229 4.758268 4.238679 2.414622 7.364607 7.790092 6.280952 8.232676 8.976113 7.276421 9.360224 9.694705 6.948688 3.793154 1.503567 3.631716 2.537368 5.076620 0.000000 3.530263 3.903861 5.694612 5.917702 2.147845 3.409849 2.686735 1.084914 3.857300 4.684887 2.150774 3.390171 3.187605 6.954328 7.137413 5.129733 7.639443 7.832100 8.174696 0.000000 5.318141 5.024770 6.128761 7.171535 3.394407 2.146113 4.667605 3.857520 1.085134 2.720897 3.392430 2.147117 5.603163 7.328362 8.219174 6.084811 8.334978 7.775322 9.481178 4.942419 0.000000 4.390319 4.263965 5.491986 5.955516 3.441042 2.157589 4.021822 4.587455 2.627233 1.091297 4.824777 4.018298 4.866744 6.582818 6.975364 5.163021 7.295363 7.306102 8.043411 5.543175 2.361635 0.000000 3.317453 3.721549 5.492034 5.269052 2.819153 2.161054 2.834489 4.148498 3.285707 1.093726 4.831670 4.482317 3.338515 6.620035 6.439570 4.750498 7.080557 7.644431 7.310069 4.884493 3.534937 1.769665 0.000000 2.909251 2.646895 3.930510 4.185772 2.893579 2.161159 2.983143 4.203532 3.224169 1.093826 4.835839 4.438391 4.092969 5.021753 5.224969 3.440899 5.624470 5.946744 6.308241 4.964647 3.432031 1.769818 1.756373 0.000000 5.522111 5.493743 6.840027 7.742982 3.408398 3.901642 4.652117 2.151485 3.397671 5.411319 1.083965 2.155206 5.293587 8.104855 8.877670 6.682433 9.087192 8.616178 10.105889 2.478241 4.291069 5.889152 5.895511 5.899620 0.000000 6.194186 5.927248 7.019371 8.251584 3.879011 3.411831 5.376254 3.391192 2.149758 4.678677 2.152834 1.084241 6.215899 8.262129 9.329101 7.066934 9.382527 8.583979 10.657070 4.290774 2.468132 4.685672 5.381302 5.314418 2.487732 0.000000 2.485559 3.840894 6.000365 4.664413 3.486735 4.431324 2.140874 4.220317 5.708617 4.495761 5.555538 6.184776 1.090297 7.020975 5.925452 4.756179 7.033633 8.388485 6.342941 4.019615 6.525811 5.524574 3.895121 4.540443 6.275223 7.251957 0.000000 3.121202 4.287748 6.543686 5.693410 2.842279 3.467694 2.147949 3.661562 4.605834 3.586063 4.763869 5.156082 1.095904 7.711469 7.009194 5.465001 7.962101 8.948510 7.623333 3.807718 5.335044 4.470169 2.856229 4.046426 5.568945 6.162001 1.784026 0.000000 3.120583 4.278409 6.503850 5.726034 2.845757 4.018926 2.149586 3.052533 5.016531 4.633567 4.300293 5.140710 1.095560 7.679022 7.035865 5.457303 7.958549 8.893430 7.680300 2.697151 5.963068 5.612335 4.212937 4.958027 4.857683 6.146168 1.782226 1.757753 0.000000 5.999920 5.114957 3.359926 3.367062 7.865077 8.061571 7.233612 8.591853 8.944732 7.676760 9.422103 9.583217 8.324663 2.165925 2.165508 3.739047 1.082283 2.779825 2.778294 8.687045 9.314308 8.252305 8.087641 6.614358 10.103861 10.374015 8.027342 9.004857 9.002332 0.000000 2.073623 1.015979 2.370337 3.230529 2.408461 2.732588 2.505728 3.124967 3.604579 3.135358 3.918716 4.117197 4.000553 3.701450 4.300259 2.034259 4.533175 4.633188 5.625743 3.556027 4.300164 3.964645 3.769061 2.594145 4.753427 5.046496 4.431307 4.566646 4.504954 5.593585 0.000000 6.819286 5.601794 3.339708 4.789767 8.051034 8.043329 7.865566 8.594911 8.577671 7.856034 9.094031 9.083823 9.203144 2.161608 4.045183 4.437084 2.658687 1.091206 5.101725 8.836251 8.819258 8.242961 8.550520 6.858357 9.685158 9.671027 9.181161 9.842944 9.795869 2.447441 5.646270 0.000000 6.146735 4.856711 2.709220 4.722305 7.000356 7.082183 7.029859 7.321379 7.467688 7.207801 7.695722 7.764200 8.436960 2.139272 4.407952 3.975181 3.251302 1.093271 5.722972 7.541558 7.804256 7.644433 7.996832 6.338312 8.178836 8.296436 8.572635 9.123034 8.885528 3.536306 4.658075 1.777933 0.000000 6.166333 4.849151 2.707638 4.721303 6.972473 6.736943 7.039576 7.557471 7.119864 6.551030 7.897621 7.688565 8.471147 2.139502 4.409651 3.973919 3.254206 1.093275 5.725792 7.983630 7.243939 6.800705 7.368572 5.621163 8.549813 8.205294 8.626936 8.984338 9.087987 3.540824 4.663408 1.778051 1.759378 0.000000 6.036414 5.659360 4.780828 3.340729 8.336703 8.709927 7.314510 9.180269 9.844208 8.174539 10.259173 10.561232 8.029123 4.046769 2.163072 4.426987 2.658279 5.104006 1.091313 9.131123 10.304567 8.881617 8.265199 7.164484 10.986586 11.489365 7.433353 8.702197 8.751401 2.448027 6.458505 4.894672 5.796266 5.799403 0.000000 5.018329 4.928999 4.708963 2.698845 7.382869 7.714818 6.234434 8.383398 8.960039 7.024460 9.537869 9.794815 6.781277 4.407895 2.137462 3.955116 3.250687 5.724845 1.093224 8.391437 9.407943 7.751409 6.937716 6.082568 10.355259 10.777920 6.120268 7.332296 7.609705 3.539368 5.848001 5.796494 6.462335 6.221478 1.779544 0.000000 4.993705 4.934901 4.707722 2.702104 7.407071 8.015366 6.222442 8.168885 9.235547 7.638236 9.368413 9.850896 6.738404 4.406115 2.137141 3.955312 3.248163 5.722414 1.093249 7.970203 9.842319 8.498518 7.599900 6.748588 10.048149 10.843746 6.044471 7.501214 7.366538 3.535838 5.841372 5.794542 6.215553 6.462485 1.779385 1.757900 0.000000 C15H18N4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 236.18729999999988 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;3;4;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nN0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.317,1.4797,-.2067;-.2327,.2405,-.1662;-1.932,-1.2711,-.1927;-2.4194,1.0716,-.0221;2.5298,.4016,-.2058;2.7412,-.3169,.9879;1.5974,1.573,-.2359;3.1987,.0259,-1.3756;3.6219,-1.4029,.9623;2.0391,.0797,2.2642;4.0688,-1.0614,-1.3833;4.2796,-1.7776,-.2077;2.2026,2.9466,-.3069;-3.2359,-1.5484,-.1467;-3.7255,.7842,.0191;-1.5935,.0292,-.1286;-4.1889,-.5313,-.0403;-3.6202,-3.0007,-.2172;-4.6609,1.9556,.1343;3.0263,.5884,-2.2871;3.7956,-1.9617,1.8761;2.3922,-.5158,3.1078;2.2079,1.1349,2.4972;.9571,-.0566,2.1794;4.5755,-1.3459,-2.2984;4.9556,-2.6253,-.199;1.419,3.7047,-.3217;2.8612,3.1211,.5514;2.8221,3.0503,-1.2045;-5.2469,-.7566,-.0045;.3374,-.5924,-.2819;-4.7019,-3.1368,-.1711;-3.2463,-3.4399,-1.146;-3.1576,-3.549,.6078;-5.7057,1.6419,.1665;-4.4306,2.5257,1.0383;-4.516,2.6292,-.7145; 0.6730861 0.2012427 0.1736456 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= 526 RedAO= T EigKep= 1.38D-06 NBF= 526 NBsUse= 525 1.00D-06 EigRej= 5.96D-07 NBFU= 525 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= 543 543 543 543 543 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -801.682927448610 -801.682927449 1 7.981332275448e+02 -4.562450307137e+03 1.612866419327e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605419884 LenY= 6605122314 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 4.1714 297.22 0.0590 0.000 68 69 0.68196 68 70 0.14189 -801.529629981 2 Singlet-A 4.3105 287.64 0.1364 0.000 68 69 -0.13106 68 70 0.67518 68 72 0.14025 3 Singlet-A 4.4466 278.83 0.0043 0.000 67 69 0.63015 67 70 0.30254 4 Singlet-A 4.5693 271.34 0.0006 0.000 68 71 0.70114 5 Singlet-A 4.9032 252.86 0.2629 0.000 67 69 0.18271 67 70 -0.36393 67 72 0.29599 68 72 0.46400 6 Singlet-A 4.9391 251.02 0.3836 0.000 67 69 -0.17662 67 70 0.33547 67 72 -0.29149 68 72 0.48902 7 Singlet-A 5.1745 239.61 0.0021 0.000 68 73 0.67382 68 74 0.14230 8 Singlet-A 5.1938 238.71 0.0108 0.000 65 69 -0.14253 65 70 0.18416 65 71 -0.33200 66 69 -0.27387 66 70 0.40423 66 71 0.22905 9 Singlet-A 5.4175 228.86 0.0003 0.000 68 73 -0.13297 68 74 0.67950 10 Singlet-A 5.4397 227.93 0.0137 0.000 64 69 0.26952 64 70 -0.18168 65 69 0.22598 65 70 -0.15114 66 69 -0.27505 66 72 -0.13415 67 69 -0.12961 67 70 0.21472 67 72 0.31214 67 77 -0.12060 PT31320.600S Mon Feb 6 20:01:28 2023 -14.36389 -14.34411 -14.30376 -14.29877 -10.27107 -10.22647 -10.22511 -10.21463 -10.19607 -10.19157 -10.18623 -10.18390 -10.18259 -10.18182 -10.17086 -10.17076 -10.16960 -10.16912 -10.16733 -1.03242 -0.97710 -0.89305 -0.87885 -0.85495 -0.79227 -0.78293 -0.76169 -0.74420 -0.72452 -0.70425 -0.69570 -0.63707 -0.63326 -0.61453 -0.60140 -0.57087 -0.53657 -0.53169 -0.51368 -0.48761 -0.48276 -0.47383 -0.45820 -0.44789 -0.43197 -0.42879 -0.42347 -0.42122 -0.42007 -0.41085 -0.40836 -0.40455 -0.39891 -0.39325 -0.39250 -0.37736 -0.36987 -0.36514 -0.35733 -0.35344 -0.31144 -0.29580 -0.28716 -0.27822 -0.26448 -0.25703 -0.24705 -0.21483 -0.03678 -0.03206 -0.02208 -0.01571 -0.00163 0.00492 0.01362 0.01507 0.02036 0.02073 0.03010 0.03628 0.03897 0.04043 0.04471 0.04619 0.05405 0.05881 0.06304 0.06496 0.06642 0.07108 0.07389 0.07741 0.08104 0.08449 0.09282 0.09599 0.10107 0.10318 0.10618 0.10840 0.11289 0.11670 0.11799 0.12529 0.12801 0.13264 0.13702 0.13995 0.14292 0.14740 0.15023 0.15233 0.15612 0.15864 0.16300 0.16886 0.17095 0.17333 0.17953 0.18122 0.18298 0.18362 0.18740 0.19021 0.19226 0.19768 0.19791 0.20075 0.20373 0.20947 0.21417 0.21630 0.21776 0.22275 0.22336 0.22835 0.23112 0.23278 0.23722 0.23804 0.24274 0.24629 0.25193 0.25552 0.26027 0.26060 0.26412 0.26814 0.27049 0.27159 0.27558 0.27863 0.28293 0.28576 0.28849 0.29758 0.29818 0.29998 0.30776 0.31354 0.32095 0.32344 0.32447 0.32888 0.33249 0.33964 0.34210 0.34938 0.35850 0.35983 0.36818 0.37115 0.37838 0.39117 0.39339 0.39866 0.40848 0.41299 0.41768 0.42672 0.42918 0.43977 0.44374 0.44717 0.45775 0.46662 0.47673 0.47901 0.48469 0.49005 0.49720 0.50395 0.51644 0.51844 0.53447 0.54516 0.54875 0.55516 0.56244 0.56545 0.57404 0.57959 0.58551 0.59204 0.59547 0.59822 0.60285 0.60707 0.61211 0.61493 0.62527 0.63018 0.63523 0.63862 0.65227 0.65578 0.65870 0.66717 0.67322 0.67542 0.68182 0.69034 0.69808 0.70215 0.70549 0.71143 0.71657 0.71990 0.73033 0.73078 0.73867 0.74405 0.74686 0.75188 0.75806 0.76782 0.78138 0.78550 0.79690 0.81051 0.82048 0.82988 0.83227 0.83957 0.84264 0.84639 0.85899 0.86616 0.88282 0.89459 0.90121 0.90708 0.91970 0.92350 0.94138 0.94497 0.94597 0.95903 0.96595 0.97284 0.97739 0.98524 0.98988 0.99815 1.00086 1.01379 1.01616 1.01958 1.03029 1.03654 1.04445 1.05002 1.06042 1.07692 1.08414 1.10101 1.10956 1.11331 1.12628 1.15502 1.16044 1.19409 1.21546 1.22876 1.24301 1.24589 1.25593 1.27850 1.31361 1.31836 1.34054 1.34845 1.36317 1.37249 1.37666 1.37927 1.40848 1.41435 1.42789 1.43765 1.45231 1.45599 1.45797 1.47681 1.48203 1.49439 1.49744 1.50292 1.50845 1.51689 1.52193 1.54475 1.55113 1.55619 1.55907 1.56253 1.56635 1.56936 1.58067 1.58499 1.59358 1.60570 1.61396 1.61698 1.62506 1.62615 1.64494 1.65060 1.66594 1.67324 1.68629 1.69305 1.69869 1.71228 1.72797 1.74301 1.75080 1.75345 1.76919 1.77556 1.77901 1.79421 1.80411 1.81118 1.82171 1.82730 1.82791 1.83727 1.85112 1.85700 1.88074 1.89293 1.90171 1.92301 1.92385 1.93650 1.94450 1.95233 1.95486 1.96231 1.98024 2.00330 2.01135 2.01970 2.03686 2.04339 2.05281 2.05797 2.06666 2.08002 2.10038 2.13410 2.14356 2.16161 2.17506 2.18361 2.20348 2.20644 2.22453 2.22804 2.23536 2.24788 2.25851 2.30790 2.31215 2.34019 2.35682 2.36077 2.37452 2.39082 2.40130 2.40610 2.41320 2.42517 2.45011 2.45584 2.46096 2.46961 2.47704 2.48891 2.50910 2.51371 2.52392 2.53171 2.53535 2.53612 2.54853 2.55755 2.57046 2.57636 2.58681 2.60652 2.61266 2.63186 2.63741 2.64110 2.65693 2.67195 2.67744 2.68380 2.69573 2.70086 2.71010 2.71229 2.72856 2.73255 2.74411 2.75210 2.76287 2.77168 2.78253 2.80101 2.80269 2.81893 2.82560 2.83621 2.86099 2.87242 2.88167 2.90213 2.92050 2.92596 2.93652 2.94995 2.95086 2.96184 2.96896 2.98911 3.00792 3.01966 3.02486 3.03162 3.04778 3.08694 3.11322 3.13723 3.17716 3.20124 3.20781 3.25220 3.27557 3.29719 3.35291 3.37558 3.39076 3.41664 3.45112 3.49857 3.54076 3.54492 3.57676 3.63192 3.68579 3.70300 3.77183 3.78804 3.79267 3.79642 3.80141 3.82287 3.83487 3.86401 3.86945 3.90286 3.91248 3.95006 3.97290 3.98471 4.02923 4.03770 4.04571 4.11267 4.16906 4.22443 4.24657 4.27440 4.34149 4.37463 4.44443 4.54994 4.60533 4.82204 4.84721 5.11472 5.32664 5.53175 23.61023 23.76567 23.90315 23.90670 23.91671 23.92050 23.96267 23.97202 23.98752 24.00391 24.02835 24.08284 24.09430 24.10608 24.18378 35.57835 35.61242 35.70512 35.73471 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.127357 -0.238409 0.024599 -0.104186 0.645631 -0.100242 -0.341164 -0.101592 -0.306646 -0.644045 -0.196548 -0.036886 -0.496776 0.384558 0.526685 -0.462364 -0.613299 -0.431136 -0.433955 0.124601 0.118800 0.139904 0.160794 0.172172 0.128515 0.127434 0.165847 0.152189 0.153454 0.115821 0.322917 0.138596 0.159923 0.158712 0.135618 0.161379 0.161739 -0.00000 0.4038 -1.3353 0.2676 1.4204 -96.7438 -112.1723 -110.0959 1.1041 -1.2622 -0.7659 9.5935 -5.8350 -3.7586 1.1041 -1.2622 -0.7659 -78.8797 -3.2488 -0.6829 1.6294 -21.1419 -7.8104 16.6172 -0.2441 1.9028 -3.2990 -6292.5437 -1758.6546 -630.2699 -98.9331 -49.4859 21.8914 -4.3972 -10.6525 -6.1773 -1265.6777 -1177.9483 -395.6171 6.8643 7.4276 -13.4881 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FOSFORO APULGAR 2023-02-06T00:00:00.000 0 Electronic spectrum ferimzone_Z CONF10gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-801.6829274 RMSD=7.080e-09 PG=C01 [X(C15H18N4)] 0 -0.4188353623 1.4483403983 0.2714344886 0 0.199160028 0.2427858516 0.2073646925 0 1.9574658476 -1.1918127519 0.3612065871 0 2.333156034 1.1749204105 0.4725566217 0 -2.5432640956 0.2830821799 -0.1620438529 0 -2.5346706058 -0.3273266206 -1.4322575268 0 -1.6925943831 1.4844541398 0.112480536 0 -3.3562838635 -0.2296265855 0.8543362373 0 -3.3472977228 -1.4468905875 -1.6365341644 0 -1.6741498309 0.2176672914 -2.5465593707 0 -4.1557552006 -1.3484360346 0.6338449233 0 -4.1493736763 -1.9581797628 -0.6182061102 0 -2.3774021656 2.8185380294 0.2098910785 0 3.2672609714 -1.4083976749 0.4910975052 0 3.6448254724 0.9479234842 0.6065718531 0 1.5601192267 0.0934077461 0.3599361582 0 4.167151251 -0.346627749 0.6210272591 0 3.7173637396 -2.8433847154 0.4924320492 0 4.5200947657 2.1633223647 0.7385673981 0 -3.3527975643 0.2506702529 1.8271373649 0 -3.3519466738 -1.9233762166 -2.6114467723 0 -1.864275237 -0.3095014611 -3.4829755369 0 -1.8651587875 1.2821856461 -2.7095113065 0 -0.6108209748 0.1196417671 -2.3095421441 0 -4.7759543318 -1.7394007747 1.4322681876 0 -4.7681099002 -2.8289004462 -0.8041887269 0 -1.6483388734 3.6040324532 0.4104215635 0 -2.910093663 3.0457088566 -0.7205057826 0 -3.128154721 2.8105020526 1.0077365394 0 5.2296342833 -0.5228198138 0.7279007583 0 -0.3343218374 -0.6206312733 0.1613149695 0 4.7998328897 -2.9288573058 0.6005334506 0 3.2349084 -3.3840121543 1.3110894623 0 3.413699357 -3.3298976257 -0.4383437059 0 5.5739448314 1.898314041 0.8392403345 0 4.3950009745 2.8062937272 -0.1366911031 0 4.2133812844 2.7467199524 1.6107866844 Gaussian 16 6-Feb-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C15H18N4)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 236.18729999999988 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;3;4;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nN0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4188,1.4483,.2714;.1992,.2428,.2074;1.9575,-1.1918,.3612;2.3332,1.1749,.4726;-2.5433,.2831,-.162;-2.5347,-.3273,-1.4323;-1.6926,1.4845,.1125;-3.3563,-.2296,.8543;-3.3473,-1.4469,-1.6365;-1.6742,.2177,-2.5466;-4.1558,-1.3484,.6338;-4.1494,-1.9582,-.6182;-2.3774,2.8185,.2099;3.2673,-1.4084,.4911;3.6448,.9479,.6066;1.5601,.0934,.3599;4.1672,-.3466,.621;3.7174,-2.8434,.4924;4.5201,2.1633,.7386;-3.3528,.2507,1.8271;-3.3519,-1.9234,-2.6114;-1.8643,-.3095,-3.483;-1.8652,1.2822,-2.7095;-.6108,.1196,-2.3095;-4.776,-1.7394,1.4323;-4.7681,-2.8289,-.8042;-1.6483,3.604,.4104;-2.9101,3.0457,-.7205;-3.1282,2.8105,1.0077;5.2296,-.5228,.7279;-.3343,-.6206,.1613;4.7998,-2.9289,.6005;3.2349,-3.384,1.3111;3.4137,-3.3299,-.4383;5.5739,1.8983,.8392;4.395,2.8063,-.1367;4.2134,2.7467,1.6108; oldchk=/home/apulgar/almacen/pesticidas/unknown_mode_of_action/ferimzone_Z/gaus #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point ferimzone_Z CONF10 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1017 A 903 A 903 1300 1017 68 68 1349.7995032044 37 37 37 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 -0.0317703880 0.000000 1.356239 0.000000 3.553206 2.274507 0.000000 2.772844 2.343745 2.398951 0.000000 2.461489 2.767486 4.765047 4.997756 0.000000 3.245353 3.238398 4.913567 5.438823 1.409296 0.000000 1.284147 2.264835 4.532903 4.053657 1.497430 2.525442 0.000000 3.432776 3.644575 5.422630 5.872668 1.398892 2.431688 2.501257 0.000000 4.538568 4.339623 5.674200 6.602251 2.411099 1.398397 3.793399 2.772408 0.000000 3.321364 3.330768 4.861108 5.107827 2.538809 1.509696 2.945434 3.820437 2.529491 0.000000 4.681652 4.656088 6.121302 6.964145 2.428048 2.817687 3.790020 1.392661 2.412036 4.327357 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10.986586 11.489365 7.433353 8.702197 8.751401 2.448027 6.458505 4.894672 5.796266 5.799403 0.000000 5.018329 4.928999 4.708963 2.698845 7.382869 7.714818 6.234434 8.383398 8.960039 7.024460 9.537869 9.794815 6.781277 4.407895 2.137462 3.955116 3.250687 5.724845 1.093224 8.391437 9.407943 7.751409 6.937716 6.082568 10.355259 10.777920 6.120268 7.332296 7.609705 3.539368 5.848001 5.796494 6.462335 6.221478 1.779544 0.000000 4.993705 4.934901 4.707722 2.702104 7.407071 8.015366 6.222442 8.168885 9.235547 7.638236 9.368413 9.850896 6.738404 4.406115 2.137141 3.955312 3.248163 5.722414 1.093249 7.970203 9.842319 8.498518 7.599900 6.748588 10.048149 10.843746 6.044471 7.501214 7.366538 3.535838 5.841372 5.794542 6.215553 6.462485 1.779385 1.757900 0.000000 C15H18N4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 236.18729999999988 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;3;4;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nN0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.317,1.4797,-.2067;-.2327,.2405,-.1662;-1.932,-1.2711,-.1927;-2.4194,1.0716,-.0221;2.5298,.4016,-.2058;2.7412,-.3169,.9879;1.5974,1.573,-.2359;3.1987,.0259,-1.3756;3.6219,-1.4029,.9623;2.0391,.0797,2.2642;4.0688,-1.0614,-1.3833;4.2796,-1.7776,-.2077;2.2026,2.9466,-.3069;-3.2359,-1.5484,-.1467;-3.7255,.7842,.0191;-1.5935,.0292,-.1286;-4.1889,-.5313,-.0403;-3.6202,-3.0007,-.2172;-4.6609,1.9556,.1343;3.0263,.5884,-2.2871;3.7956,-1.9617,1.8761;2.3922,-.5158,3.1078;2.2079,1.1349,2.4972;.9571,-.0566,2.1794;4.5755,-1.3459,-2.2984;4.9556,-2.6253,-.199;1.419,3.7047,-.3217;2.8612,3.1211,.5514;2.8221,3.0503,-1.2045;-5.2469,-.7566,-.0045;.3374,-.5924,-.2819;-4.7019,-3.1368,-.1711;-3.2463,-3.4399,-1.146;-3.1576,-3.549,.6078;-5.7057,1.6419,.1665;-4.4306,2.5257,1.0383;-4.516,2.6292,-.7145; 0.6730861 0.2012427 0.1736456 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= 903 RedAO= T EigKep= 1.25D-06 NBF= 903 NBsUse= 901 1.00D-06 EigRej= 8.44D-07 NBFU= 901 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= 1006 1006 1006 1006 1006 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -801.688039336966 -801.738488681443 -0.050449344477 -801.738516558757 -0.000027877314 -801.738680661222 -0.000164102466 -801.738690689144 -0.000010027922 -801.738696158345 -0.000005469200 -801.738696386643 -0.000000228299 -801.738696419071 -0.000000032428 -801.738696423504 -0.000000004433 -801.738696423878 -0.000000000374 -801.738696423857 0.000000000021 -801.738696424 11 7.978949406886e+02 -4.562490825837e+03 1.613089455908e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6603934520 LenY= 6602899214 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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0.14496 0.14711 0.15041 0.15238 0.15414 0.16249 0.16488 0.16648 0.17076 0.17652 0.17823 0.17989 0.18293 0.18401 0.18423 0.18927 0.19238 0.19332 0.19497 0.19813 0.20339 0.20778 0.20976 0.21211 0.21728 0.21765 0.22197 0.22229 0.22578 0.22908 0.23194 0.23695 0.24081 0.24506 0.24741 0.25084 0.25186 0.25574 0.25842 0.26000 0.26316 0.26512 0.26909 0.27035 0.27716 0.28445 0.28706 0.28824 0.28942 0.29541 0.30009 0.30491 0.30941 0.31264 0.31418 0.31642 0.32381 0.32560 0.33133 0.33438 0.33466 0.33893 0.34251 0.34508 0.34700 0.35238 0.35579 0.35991 0.36425 0.37063 0.37513 0.37625 0.37930 0.38209 0.38766 0.39629 0.40017 0.40324 0.40573 0.41199 0.41557 0.43016 0.43295 0.43578 0.44017 0.44140 0.44516 0.45253 0.45648 0.46484 0.46904 0.47273 0.47912 0.48265 0.48538 0.49225 0.49779 0.50250 0.50537 0.51167 0.51268 0.51999 0.52701 0.53301 0.53567 0.53810 0.54374 0.55119 0.55600 0.55986 0.56133 0.56700 0.56924 0.57388 0.57715 0.57893 0.58257 0.58678 0.58792 0.59550 0.59864 0.60151 0.60271 0.60658 0.61195 0.61719 0.61918 0.62123 0.62765 0.63639 0.63782 0.64300 0.64538 0.64736 0.65067 0.65740 0.65921 0.66301 0.66926 0.67342 0.67679 0.67828 0.68327 0.68770 0.69670 0.70009 0.70493 0.71051 0.71190 0.71485 0.72408 0.73056 0.73144 0.73720 0.73961 0.74277 0.74603 0.75029 0.75554 0.75735 0.76051 0.76225 0.76926 0.77501 0.78032 0.78213 0.79013 0.79481 0.79800 0.80164 0.80599 0.81418 0.81625 0.81987 0.82733 0.83816 0.83976 0.84770 0.85400 0.86680 0.87182 0.87788 0.88932 0.89119 0.89521 0.90117 0.91008 0.91507 0.91709 0.92884 0.93386 0.93707 0.94443 0.94621 0.95306 0.95661 0.96036 0.97019 0.97979 0.98456 0.99126 0.99697 1.00090 1.00905 1.01234 1.02180 1.02495 1.03495 1.03723 1.03910 1.04175 1.04900 1.05618 1.06298 1.07026 1.07363 1.08009 1.08827 1.09581 1.10224 1.10648 1.11269 1.11853 1.12537 1.13010 1.13287 1.13468 1.14632 1.15107 1.15938 1.16223 1.16730 1.17553 1.17672 1.17835 1.18252 1.18897 1.19147 1.19804 1.20503 1.21000 1.21311 1.22038 1.22737 1.23156 1.24004 1.24403 1.24588 1.25101 1.25741 1.25956 1.27148 1.27275 1.27509 1.28128 1.28895 1.29661 1.29902 1.30740 1.31075 1.31562 1.32307 1.32767 1.33043 1.33721 1.34497 1.35477 1.35956 1.36966 1.37838 1.38310 1.38809 1.39745 1.40319 1.40794 1.41248 1.41497 1.41994 1.42405 1.43324 1.43465 1.43729 1.44524 1.45203 1.45432 1.46183 1.47261 1.48521 1.48986 1.49395 1.49710 1.51404 1.51788 1.52636 1.53225 1.54154 1.54547 1.55111 1.55625 1.55970 1.56386 1.56952 1.58013 1.58909 1.59160 1.60068 1.60774 1.62167 1.63216 1.63641 1.65177 1.65505 1.66275 1.67341 1.68702 1.70377 1.71163 1.71599 1.72219 1.73192 1.73670 1.74453 1.75276 1.76501 1.77121 1.78270 1.80667 1.82303 1.83076 1.83852 1.84550 1.85932 1.86457 1.87291 1.88781 1.89086 1.89575 1.90574 1.91512 1.91944 1.93271 1.94032 1.95280 1.95776 1.96461 1.97360 1.98714 1.99522 2.00898 2.01542 2.02730 2.04425 2.04880 2.05967 2.06335 2.06615 2.07279 2.07610 2.07873 2.09403 2.09809 2.10448 2.11255 2.13043 2.13093 2.15009 2.15808 2.17455 2.18243 2.18357 2.20185 2.21881 2.23658 2.24591 2.27215 2.28525 2.29178 2.29957 2.31427 2.35424 2.35609 2.37044 2.38704 2.39719 2.40476 2.41122 2.43209 2.44660 2.46132 2.48238 2.48564 2.50425 2.51842 2.52434 2.53466 2.54575 2.57123 2.58980 2.60632 2.61878 2.62296 2.63274 2.64415 2.66637 2.67108 2.69043 2.69847 2.71018 2.71779 2.72572 2.76781 2.77152 2.77733 2.78911 2.79348 2.79435 2.79675 2.80537 2.81459 2.82290 2.83141 2.83860 2.84442 2.84891 2.85227 2.86100 2.86499 2.87119 2.87436 2.88601 2.89180 2.90039 2.90818 2.91248 2.92041 2.92282 2.92606 2.93436 2.94247 2.94663 2.95770 2.96632 2.98315 2.99087 2.99749 3.00336 3.00912 3.01257 3.02272 3.03770 3.05239 3.05662 3.07003 3.07452 3.09328 3.09959 3.10312 3.13600 3.13992 3.15663 3.17391 3.17906 3.18252 3.18604 3.19310 3.20463 3.21146 3.22186 3.22929 3.23907 3.24369 3.24713 3.25248 3.26255 3.26802 3.27948 3.28689 3.29350 3.30187 3.31050 3.31905 3.32312 3.33258 3.33736 3.33956 3.34881 3.35348 3.36720 3.37934 3.38767 3.39254 3.40016 3.41345 3.42469 3.42983 3.45152 3.46267 3.46461 3.47491 3.47600 3.47797 3.48511 3.49391 3.51410 3.51970 3.53524 3.53720 3.54803 3.55220 3.56898 3.57691 3.59122 3.59531 3.61941 3.62828 3.64182 3.65651 3.66641 3.67791 3.68137 3.69077 3.69509 3.71385 3.72140 3.72847 3.75690 3.76425 3.78498 3.78746 3.79564 3.80856 3.82191 3.84483 3.85585 3.86781 3.88805 3.89280 3.89594 3.90206 3.92223 3.94935 3.95660 3.97412 3.98703 3.99155 4.01381 4.04066 4.05472 4.05997 4.07807 4.09053 4.09747 4.11309 4.11588 4.12843 4.13848 4.15517 4.16282 4.16407 4.18508 4.20963 4.21458 4.24218 4.24673 4.25353 4.25612 4.26574 4.27641 4.28116 4.28344 4.29197 4.29876 4.30438 4.30638 4.31116 4.31957 4.32461 4.32659 4.33739 4.34080 4.34957 4.35363 4.36093 4.37176 4.37854 4.37935 4.38171 4.38892 4.39601 4.41214 4.41555 4.42775 4.43177 4.44525 4.44911 4.45449 4.46601 4.47318 4.48365 4.48589 4.50434 4.51138 4.51538 4.52823 4.53041 4.53657 4.53955 4.55627 4.58927 4.60325 4.60791 4.61634 4.62531 4.63056 4.64087 4.65603 4.66140 4.68191 4.71454 4.71867 4.74414 4.75445 4.77973 4.78383 4.79629 4.81130 4.82608 4.83852 4.84406 4.88064 4.89710 4.92759 4.93901 4.99313 5.00682 5.02076 5.03724 5.05527 5.09043 5.13760 5.22354 5.23030 5.27113 5.30386 5.33727 5.34990 5.37996 5.40514 5.46196 5.47963 5.60028 5.65497 5.70545 5.74939 5.76554 5.76813 5.77463 5.77979 5.79698 5.81115 5.82617 5.83204 5.84162 5.88455 5.91604 5.94553 5.95001 5.97238 6.03597 6.05001 6.13908 6.19325 6.24461 6.29209 6.56190 6.60147 6.78487 7.04616 7.09324 7.11755 7.12411 7.14668 7.16047 7.19141 7.19996 7.21096 7.22205 7.24328 7.29399 7.30241 7.31089 7.32208 7.33026 7.34622 7.34906 7.35811 7.37377 7.38685 7.39788 7.42462 7.43441 7.43774 7.44325 7.44367 7.44866 7.46580 7.48607 7.50947 7.52781 7.54525 7.55596 7.58470 7.60997 7.64224 7.65254 7.66594 7.69365 7.69811 7.76927 7.78379 7.84072 7.84915 7.86999 7.89102 7.90699 7.93502 7.94923 7.96111 7.98370 7.99231 8.05127 8.05897 8.06779 8.08576 8.09538 8.10377 8.13950 8.21663 8.23077 8.28509 8.30767 8.31787 8.32723 8.35554 8.37265 8.45273 8.47586 8.48988 8.51357 8.61021 8.62763 8.82424 9.38727 10.17952 10.39564 10.42340 10.44068 10.44960 10.52590 10.55014 10.60058 10.69878 10.73876 10.79557 10.88858 10.93880 11.04674 11.11410 11.25779 11.35667 11.54830 11.71096 11.86376 24.02123 24.37502 24.40873 24.42321 24.43494 24.60831 24.95193 24.97008 25.10055 25.18969 25.21221 25.35154 25.39713 25.56012 25.77412 36.13909 36.32036 36.35268 36.39627 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.779456 -0.269469 -0.948823 -1.063560 0.530769 0.848571 0.571936 -0.389108 -0.583237 -0.774232 -0.350614 -0.299571 -0.515520 0.559056 0.610447 1.176439 -0.658084 -0.243217 -0.169798 0.132855 0.121795 0.133795 0.173256 0.200045 0.134527 0.133030 0.145763 0.164107 0.157383 0.112070 0.270885 0.128610 0.151927 0.152367 0.128226 0.153527 0.153301 -0.00000 0.4647 -1.2557 0.2653 1.3650 -97.0773 -111.9705 -110.0253 1.2435 -1.1723 -0.7495 9.2804 -5.6128 -3.6676 1.2435 -1.1723 -0.7495 -76.3362 -2.6299 -0.7663 1.5553 -19.7953 -7.3089 15.6805 -0.0989 1.7680 -3.2162 -6298.2920 -1759.6847 -631.3982 -92.1870 -46.3259 22.6389 -4.5253 -9.9765 -6.1280 -1269.7826 -1178.0416 -395.6714 6.4451 7.0680 -12.4936 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FOSFORO APULGAR 2023-02-06T00:00:00.000 0 Single Point ferimzone_Z CONF10 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-801.7386964 RMSD=7.113e-09 Dipole=-0.1373899,-0.489161,-0.1738718 Quadrupole=7.0197959,-4.3158918,-2.703904,-0.4179022,0.5235733,0.3097548 PG=C01 [X(C15H18N4)] 0 -0.4188353623 1.4483403983 0.2714344886 0 0.199160028 0.2427858516 0.2073646925 0 1.9574658476 -1.1918127519 0.3612065871 0 2.333156034 1.1749204105 0.4725566217 0 -2.5432640956 0.2830821799 -0.1620438529 0 -2.5346706058 -0.3273266206 -1.4322575268 0 -1.6925943831 1.4844541398 0.112480536 0 -3.3562838635 -0.2296265855 0.8543362373 0 -3.3472977228 -1.4468905875 -1.6365341644 0 -1.6741498309 0.2176672914 -2.5465593707 0 -4.1557552006 -1.3484360346 0.6338449233 0 -4.1493736763 -1.9581797628 -0.6182061102 0 -2.3774021656 2.8185380294 0.2098910785 0 3.2672609714 -1.4083976749 0.4910975052 0 3.6448254724 0.9479234842 0.6065718531 0 1.5601192267 0.0934077461 0.3599361582 0 4.167151251 -0.346627749 0.6210272591 0 3.7173637396 -2.8433847154 0.4924320492 0 4.5200947657 2.1633223647 0.7385673981 0 -3.3527975643 0.2506702529 1.8271373649 0 -3.3519466738 -1.9233762166 -2.6114467723 0 -1.864275237 -0.3095014611 -3.4829755369 0 -1.8651587875 1.2821856461 -2.7095113065 0 -0.6108209748 0.1196417671 -2.3095421441 0 -4.7759543318 -1.7394007747 1.4322681876 0 -4.7681099002 -2.8289004462 -0.8041887269 0 -1.6483388734 3.6040324532 0.4104215635 0 -2.910093663 3.0457088566 -0.7205057826 0 -3.128154721 2.8105020526 1.0077365394 0 5.2296342833 -0.5228198138 0.7279007583 0 -0.3343218374 -0.6206312733 0.1613149695 0 4.7998328897 -2.9288573058 0.6005334506 0 3.2349084 -3.3840121543 1.3110894623 0 3.413699357 -3.3298976257 -0.4383437059 0 5.5739448314 1.898314041 0.8392403345 0 4.3950009745 2.8062937272 -0.1366911031 0 4.2133812844 2.7467199524 1.6107866844