Gaussian 16 GINC-VELLON APULGAR Optimization pyrimethanil CONF1 octanol EM64L-G16RevC.01 11-Jan-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 28 28 53 53 408 (5D, 7F) 6-311+G(d,p) 78 78 C1[X(C12H13N3)] C1[X(C12H13N3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 186.14849999999996 0 1 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;1;2;3;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nN0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4823,1.0225,.0012;.8801,-.866,-.0004;1.7598,1.3355,.0007;.7565,.4532,.0006;-1.7583,.473,.0007;2.1163,-1.3598,-.0014;2.9903,.8462,-.0003;3.2227,-.5265,-.0015;-2.8269,1.3797,-.0007;-2.0459,-.8952,.0015;2.2621,-2.8464,-.0003;4.1266,1.8151,-.0002;-4.136,.9344,-.0014;-3.3662,-1.3246,.0009;-4.421,-.4254,-.0006;-.4488,2.0317,.0013;4.2286,-.9246,-.0025;-2.6264,2.4456,-.0014;-1.2476,-1.6188,.0027;2.7946,-3.183,.8907;1.2905,-3.3357,-.0258;2.8415,-3.1816,-.8619;4.7587,1.6692,-.8778;3.7693,2.8428,.0019;4.7613,1.6664,.875;-4.9399,1.6599,-.0025;-3.5633,-2.3895,.0015;-5.445,-.7749,-.0012; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4708857/Gau-7090.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4708857/" chk=/home/apulgar/almacen/pesticidas/D/pyrimethanil/gaussian/octanol/CONF1/opt- #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization pyrimethanil CONF1 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 14 14 14 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 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 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 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 -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 1 1 1 2 2 3 3 5 5 6 6 7 7 8 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 4 5 16 4 6 4 7 9 10 8 11 8 12 17 13 18 14 19 20 21 22 23 24 25 15 26 15 27 28 1.3633 1.3894 1.0098 1.3251 1.3311 1.336 1.3242 1.4014 1.398 1.3852 1.4938 1.3922 1.4933 1.0818 1.3828 1.0846 1.3884 1.0774 1.0913 1.0881 1.0911 1.0913 1.088 1.0913 1.3894 1.0828 1.386 1.083 1.082 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 4 4 1 1 2 1 1 9 2 2 8 3 3 8 6 6 7 5 5 13 5 5 14 6 6 6 20 20 21 7 7 7 23 23 24 9 9 15 10 10 15 13 13 14 1 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 5 16 16 6 7 2 3 3 9 10 10 8 11 11 8 12 12 7 17 17 13 18 18 14 19 19 20 21 22 21 22 22 23 24 25 24 25 25 15 26 26 15 27 27 14 28 28 132.0242 112.7807 115.1951 117.1277 116.99 120.0326 113.9941 125.9733 116.387 125.1657 118.4473 121.2422 117.3752 121.3826 121.2931 117.8622 120.8447 117.3738 121.4202 121.206 120.9001 119.6649 119.435 119.8864 120.3246 119.789 110.8002 111.1237 110.9187 108.4323 106.9103 108.5141 110.7333 111.2863 110.7406 108.5431 106.846 108.5484 120.6168 119.1482 120.235 121.5334 118.5014 119.9651 118.6161 120.6745 120.7094 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 16 16 4 4 16 16 6 6 4 4 7 7 4 4 1 1 10 10 1 1 9 9 2 2 11 11 2 2 2 8 8 8 3 3 12 12 3 3 3 8 8 8 5 5 18 18 5 5 19 19 9 9 26 26 10 10 27 27 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 4 4 4 4 5 5 5 5 4 4 6 6 4 4 7 7 9 9 9 9 10 10 10 10 8 8 8 8 11 11 11 11 11 11 8 8 8 8 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 2 3 2 3 9 10 9 10 1 3 8 11 1 2 8 12 13 18 13 18 14 19 14 19 7 17 7 17 20 21 22 20 21 22 6 17 6 17 23 24 25 23 24 25 15 26 15 26 15 27 15 27 14 28 14 28 13 28 13 28 -0.0224 179.965 -179.9633 0.0242 -179.8913 0.1148 0.0484 -179.9454 179.978 -0.0078 -0.0019 179.9087 -179.9816 0.005 0.0074 179.9944 179.9988 0.0045 -0.0069 179.9988 -179.9996 -0.0035 0.0067 -179.9973 0.0131 -179.9922 -179.8939 0.1009 -119.0962 1.5245 122.3288 60.8142 -178.5651 -57.7608 -0.016 179.9892 179.9974 0.0026 -120.7544 0.0704 120.9069 59.2327 -179.9425 -59.106 0.0014 -179.9958 179.9957 -0.0015 -0.0011 179.9978 -179.9971 0.0017 0.0043 -179.9962 -179.9985 0.0009 -0.0045 179.996 179.9967 -0.0028 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 423 A 408 A 644 423 911.2259234464 28 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= 408 RedAO= T EigKep= 1.54D-06 NBF= 408 NBsUse= 407 1.00D-06 EigRej= 8.20D-07 NBFU= 407 Berny optimization. local minimum Step number 40 out of a maximum of 146 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00028 0.00050 0.00063 0.00395 0.01856 0.02006 0.02064 0.02111 0.02171 0.02195 0.02215 0.02234 0.02248 0.02257 0.02260 0.02280 0.02293 0.02396 0.02603 0.03066 0.05267 0.06016 0.06144 0.07383 0.07480 0.13216 0.15245 0.15670 0.15701 0.15937 0.15996 0.16000 0.16007 0.16033 0.16073 0.16186 0.16469 0.16786 0.19495 0.21142 0.22002 0.22247 0.23352 0.23974 0.24463 0.24963 0.25281 0.28067 0.33214 0.33941 0.34247 0.34580 0.34686 0.34840 0.35006 0.35105 0.35444 0.35644 0.35696 0.35765 0.35812 0.36098 0.37082 0.39962 0.41931 0.43091 0.45617 0.46041 0.46431 0.46676 0.47766 0.48637 0.49922 0.50533 0.56226 0.57414 0.61881 0.66250 -6.22244918e-10 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 2.59770 2.64975 1.91158 2.52590 2.53988 2.55005 2.52336 2.66112 2.65285 2.62962 2.83455 2.64417 2.83583 2.04476 2.62467 2.05221 2.63688 2.03752 2.06809 2.06808 2.06169 2.06852 2.06705 2.06185 2.63984 2.04998 2.63248 2.05053 2.04853 2.31354 1.96003 2.00961 2.03833 2.04103 2.10078 1.98268 2.19972 2.03200 2.17906 2.07212 2.11844 2.03200 2.13274 2.11487 2.04087 2.12744 2.05397 2.11616 2.11305 2.10786 2.08353 2.09180 2.09046 2.08823 2.10449 1.91972 1.91972 1.95100 1.87082 1.90030 1.90035 1.91847 1.92281 1.94965 1.87206 1.89694 1.90205 2.10324 2.08140 2.09854 2.11890 2.07121 2.09308 2.07378 2.10368 2.10573 -0.00004 -3.14076 3.13593 -0.00479 3.12594 -0.01766 -0.00991 3.12968 -3.14023 0.00037 -0.00011 3.14102 3.14064 -0.00003 -0.00059 3.13599 3.14012 -0.00170 0.00040 -3.14142 -3.14011 0.00182 -0.00056 3.14137 -0.00046 3.14087 -3.14155 -0.00023 -1.02930 1.02741 3.14068 2.11182 -2.11465 -0.00139 0.00082 -3.14050 -3.13551 0.00636 -1.09836 0.96098 3.07762 2.03818 -2.18567 -0.06902 0.00010 3.14135 -3.14126 -0.00001 0.00023 -3.14142 3.14148 -0.00017 -0.00043 3.14127 3.14150 0.00002 0.00027 -3.14143 -3.14126 0.00023 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 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-0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 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 0.00003 0.00002 0.00004 0.00003 0.00007 0.00009 0.00006 0.00008 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00006 0.00006 0.00006 0.00007 0.00007 0.00006 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 0.00002 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 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0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00002 0.00002 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00008 -0.00007 0.00002 0.00002 0.00002 0.00002 -0.00008 -0.00008 0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00002 0.00016 0.00015 0.00015 0.00017 0.00017 0.00016 -0.00000 0.00001 -0.00002 -0.00001 0.00003 0.00001 0.00001 0.00004 0.00002 0.00003 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 2.59769 2.64976 1.91158 2.52592 2.53987 2.55003 2.52338 2.66112 2.65286 2.62963 2.83455 2.64416 2.83583 2.04476 2.62468 2.05221 2.63688 2.03752 2.06809 2.06809 2.06169 2.06852 2.06705 2.06185 2.63984 2.04998 2.63249 2.05053 2.04853 2.31354 1.96003 2.00961 2.03833 2.04104 2.10078 1.98269 2.19972 2.03200 2.17906 2.07213 2.11845 2.03201 2.13273 2.11487 2.04085 2.12746 2.05397 2.11616 2.11306 2.10786 2.08353 2.09179 2.09046 2.08823 2.10450 1.91972 1.91971 1.95100 1.87082 1.90031 1.90035 1.91846 1.92282 1.94965 1.87204 1.89695 1.90205 2.10324 2.08140 2.09854 2.11890 2.07121 2.09308 2.07378 2.10368 2.10572 -0.00012 -3.14083 3.13595 -0.00477 3.12596 -0.01764 -0.00999 3.12960 -3.14022 0.00038 -0.00012 3.14102 3.14064 -0.00002 -0.00059 3.13600 3.14012 -0.00171 0.00040 -3.14142 -3.14011 0.00183 -0.00056 3.14137 -0.00045 3.14086 -3.14156 -0.00025 -1.02914 1.02757 3.14083 2.11199 -2.11449 -0.00122 0.00082 -3.14049 -3.13553 0.00635 -1.09833 0.96099 3.07764 2.03822 -2.18564 -0.06899 0.00010 3.14135 -3.14126 -0.00001 0.00023 -3.14142 3.14148 -0.00018 -0.00044 3.14127 3.14150 0.00002 0.00027 -3.14143 -3.14126 0.00022 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000005 0.000001 0.000338 0.000060 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.019104e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 2 2 3 3 5 5 6 6 7 7 8 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 4 5 16 4 6 4 7 9 10 8 11 8 12 17 13 18 14 19 20 21 22 23 24 25 15 26 15 27 28 1.3746 1.4022 1.0116 1.3366 1.344 1.3494 1.3353 1.4082 1.4038 1.3915 1.5 1.3992 1.5007 1.082 1.3889 1.086 1.3954 1.0782 1.0944 1.0944 1.091 1.0946 1.0938 1.0911 1.3969 1.0848 1.393 1.0851 1.084 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 5 4 4 1 1 2 1 1 9 2 2 8 3 3 8 6 6 7 5 5 13 5 5 14 6 6 6 20 20 21 7 7 7 23 23 24 9 9 15 10 10 15 13 13 14 1 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 5 16 16 6 7 2 3 3 9 10 10 8 11 11 8 12 12 7 17 17 13 18 18 14 19 19 20 21 22 21 22 22 23 24 25 24 25 25 15 26 26 15 27 27 14 28 28 132.5558 112.3012 115.1423 116.7879 116.9425 120.3661 113.599 126.0349 116.425 124.8509 118.724 121.3779 116.4252 122.1969 121.1729 116.9333 121.8931 117.6838 121.2472 121.069 120.7716 119.3772 119.8511 119.7745 119.6469 120.5786 109.992 109.9916 111.7841 107.1903 108.8793 108.8821 109.92 110.1691 111.7066 107.261 108.6868 108.9795 120.5069 119.2556 120.2375 121.4041 118.6713 119.9245 118.8189 120.5319 120.6493 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 16 16 4 4 16 16 6 6 4 4 7 7 4 4 1 1 10 10 1 1 9 9 2 2 11 11 2 2 2 8 8 8 3 3 12 12 3 3 3 8 8 8 5 5 18 18 5 5 19 19 9 9 26 26 10 10 27 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 4 4 4 4 5 5 5 5 4 4 6 6 4 4 7 7 9 9 9 9 10 10 10 10 8 8 8 8 11 11 11 11 11 11 8 8 8 8 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 2 3 2 3 9 10 9 10 1 3 8 11 1 2 8 12 13 18 13 18 14 19 14 19 7 17 7 17 20 21 22 20 21 22 6 17 6 17 23 24 25 23 24 25 15 26 15 26 15 27 15 27 14 28 14 28 13 28 13 -0.0022 -179.9523 179.6756 -0.2744 179.1031 -1.0118 -0.5677 179.3175 -179.9219 0.0215 -0.0062 179.967 179.9452 -0.0015 -0.0337 179.679 179.9157 -0.0977 0.0232 -179.9902 -179.9151 0.1045 -0.0324 179.9872 -0.0261 179.9584 -179.9978 -0.0132 -58.9746 58.8664 179.9475 120.9983 -121.1606 -0.0795 0.047 -179.9376 -179.6513 0.3641 -62.9312 55.0601 176.3347 116.7793 -125.2294 -3.9548 0.0055 179.9861 -179.981 -0.0004 0.0134 -179.9902 179.9936 -0.01 -0.0248 179.9813 179.9948 0.001 0.0154 -179.9907 -179.9809 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0203746057 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 186.14849999999996 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;1;2;3;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nN0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4823,1.0225,.0012;.8801,-.866,-.0004;1.7598,1.3355,.0007;.7565,.4532,.0006;-1.7583,.473,.0007;2.1163,-1.3598,-.0014;2.9903,.8462,-.0002;3.2227,-.5265,-.0015;-2.8269,1.3797,-.0007;-2.0459,-.8952,.0015;2.2621,-2.8464,-.0003;4.1266,1.8151,-.0002;-4.136,.9344,-.0014;-3.3662,-1.3246,.0009;-4.4209,-.4254,-.0006;-.4488,2.0317,.0013;4.2286,-.9247,-.0025;-2.6264,2.4456,-.0014;-1.2476,-1.6188,.0027;2.7946,-3.183,.8907;1.2905,-3.3357,-.0258;2.8415,-3.1816,-.8619;4.7587,1.6692,-.8778;3.7693,2.8428,.0019;4.7613,1.6664,.875;-4.9399,1.6599,-.0025;-3.5633,-2.3896,.0015;-5.445,-.7749,-.0012; 0.000000 2.328634 0.000000 2.263772 2.370729 0.000000 1.363286 1.325056 1.335985 0.000000 1.389352 2.958800 3.622284 2.514919 0.000000 3.525253 1.331083 2.718735 2.266278 4.286198 0.000000 3.477039 2.717453 1.324241 2.268102 4.763288 2.372841 0.000000 4.015745 2.367069 2.367945 2.653704 5.080350 1.385162 1.392231 0.000000 2.371686 4.334203 4.586868 3.701218 1.401405 5.651497 5.841607 6.342823 0.000000 2.474302 2.926156 4.411193 3.109908 1.398033 4.187980 5.328740 5.281485 2.405197 0.000000 4.743369 2.414882 4.211954 3.626914 5.213634 1.493769 3.763756 2.510976 6.614938 4.729232 0.000000 4.676502 4.210450 2.414920 3.634840 6.036018 3.757847 1.493284 2.509992 6.967083 6.741270 5.020599 0.000000 3.654847 5.329519 5.909438 4.916158 2.422076 6.659934 7.126901 7.502391 1.382807 2.777816 7.431726 8.309424 0.000000 3.718339 4.271054 5.775109 4.489734 2.411778 5.482591 6.716992 6.637117 2.757572 1.388439 5.830385 8.124038 2.386619 0.000000 4.196386 5.319370 6.426665 5.251487 2.810097 6.603643 7.519561 7.644349 2.408211 2.421088 7.108010 8.836301 1.389378 1.386006 0.000000 1.009806 3.187950 2.315723 1.986039 2.035806 4.252277 3.637716 4.474888 2.465843 3.334249 5.580773 4.580511 3.847043 4.447053 4.670697 0.000000 5.097361 3.348938 3.347101 3.735475 6.147871 2.156664 2.160829 1.081771 7.422221 6.274505 2.749619 2.741660 8.568714 7.605312 8.663909 5.533344 0.000000 2.573457 4.823138 4.524493 3.926013 2.155150 6.080605 5.840008 6.560926 1.084555 3.390798 7.204332 6.782370 2.135991 3.842080 3.385683 2.216597 7.638666 0.000000 2.749928 2.256993 4.215701 2.882694 2.153240 3.373826 4.902681 4.601862 3.388978 1.077446 3.718169 6.377599 3.855144 2.138942 3.390322 3.736902 5.519999 4.291889 0.000000 5.405075 3.134885 4.720089 4.262430 5.906574 2.140103 4.131131 2.834819 7.294792 5.427262 1.091299 5.248674 8.110678 6.496267 7.775812 6.205143 2.820278 7.865370 4.424363 0.000000 4.705038 2.503701 4.694794 3.826521 4.878786 2.141682 4.514261 3.409676 6.260109 4.133843 1.088095 5.880064 6.905256 5.072531 6.410264 5.642299 3.800790 6.983303 3.064433 1.767989 0.000000 5.428329 3.154555 4.724251 4.278251 5.937902 2.141401 4.121665 2.816990 7.326519 5.464413 1.091069 5.230822 8.146689 6.536712 7.815470 6.224971 2.785069 7.893289 4.462137 1.753296 1.768710 0.000000 5.353395 4.716015 3.142751 4.274091 6.683917 4.114075 2.138856 2.819265 7.641633 7.324740 5.233962 1.091314 8.967996 8.703443 9.456393 5.293638 2.788430 7.477382 6.903800 5.525297 6.148491 5.216026 0.000000 4.624897 4.701366 2.512048 3.845398 6.014247 4.516018 2.143193 3.413339 6.756538 6.912956 5.885504 1.088005 8.132460 8.263386 8.818278 4.295416 3.795330 6.408088 6.713845 6.168451 6.657295 6.156366 1.769158 0.000000 5.354681 4.716208 3.143690 4.274858 6.685340 4.113643 2.138939 2.818550 7.643883 7.325408 5.232404 1.091302 8.970271 8.704386 9.458087 5.295424 2.787005 7.480170 6.903637 5.233001 6.154598 5.496008 1.752764 1.769208 0.000000 4.502963 6.344523 6.707492 5.822783 3.395736 7.675128 7.971819 8.450353 2.131486 3.860536 8.495583 9.067775 1.082811 3.374004 2.148943 4.506424 9.525765 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5.35370 5.36648 23.64602 23.77951 23.93234 23.94510 23.97909 23.98040 23.98571 24.03569 24.09139 24.12986 24.13998 24.22647 35.61974 35.73571 35.75050 1-A. -2.9103 0.1788 0.0032 2.9158 -70.9794 -79.9496 -93.8790 -5.6699 -0.0113 0.0201 10.6233 1.6530 -12.2763 -5.6699 -0.0113 0.0201 -49.1990 5.6673 0.0625 2.9870 -0.4444 -0.0892 -17.8608 0.2556 0.0294 -0.0173 -3885.9438 -1064.9406 -120.7104 1.6674 0.0428 -45.5164 0.0885 -0.2121 0.1946 -822.8585 -805.9761 -216.8087 -0.0041 -0.1147 -2.0254 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 186.14849999999996 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;1;2;3;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nN0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.479,1.008,-.0314;.9007,-.8965,.0215;1.7775,1.3297,-.0477;.7695,.4331,-.0183;-1.7725,.467,-.0107;2.1542,-1.3814,.0336;3.0209,.8429,-.036;3.2586,-.5354,.0057;-2.8374,1.3885,-.0152;-2.0678,-.9052,.0114;2.292,-2.8744,.079;4.1416,1.84,-.0763;-4.1555,.9512,.0023;-3.3976,-1.3276,.029;-4.4495,-.4143,.0249;-.4361,2.0184,-.0568;4.2669,-.928,.0162;-2.621,2.4526,-.0324;-1.264,-1.6238,.0149;1.8005,-3.2684,.9739;1.7949,-3.3225,-.7869;3.338,-3.1844,.0852;4.1047,2.405,-1.0131;4.036,2.5593,.741;5.116,1.3552,.0014;-4.9568,1.6825,-.0014;-3.6054,-2.3925,.0461;-5.4781,-.756,.0389; 0.000000 2.352441 0.000000 2.279431 2.393689 0.000000 1.374642 1.336648 1.349426 0.000000 1.402188 3.001076 3.653514 2.542233 0.000000 3.556368 1.344048 2.738388 2.283076 4.340241 0.000000 3.503798 2.742957 1.335307 2.288419 4.808129 2.388186 0.000000 4.043990 2.385473 2.382262 2.671010 5.130056 1.391534 1.399237 0.000000 2.388857 4.381319 4.615361 3.731256 1.408205 5.708806 5.883603 6.392415 0.000000 2.487281 2.968583 4.448036 3.137238 1.403830 4.248861 5.380774 5.339301 2.419487 0.000000 4.771169 2.418844 4.237344 3.642333 5.262434 1.499981 3.789768 2.531923 6.670178 4.784391 0.000000 4.695203 4.242821 2.418739 3.654328 6.071765 3.786723 1.500655 2.535469 6.993862 6.789786 5.066566 0.000000 3.677078 5.383332 5.945316 4.952254 2.431761 6.727176 7.177304 7.561744 1.388918 2.793721 7.497451 8.345012 0.000000 3.738576 4.319912 5.818010 4.524053 2.421429 5.552085 6.775841 6.703286 2.773628 1.395377 5.896346 8.178331 2.401699 0.000000 4.217864 5.371886 6.466998 5.287480 2.818535 6.674124 7.575608 7.709090 2.418768 2.431751 7.176531 8.882514 1.396943 1.393050 0.000000 1.011566 3.207808 2.318311 1.992048 2.048089 4.275117 3.651436 4.491875 2.482816 3.348792 5.603585 4.581299 3.869916 4.469156 4.693751 0.000000 5.125856 3.366307 3.361307 3.753051 6.198463 2.160853 2.165956 1.082041 7.472442 6.334752 2.773505 2.772343 8.629525 7.674920 8.731481 5.550215 0.000000 2.583539 4.860249 4.539612 3.946412 2.159351 6.124254 5.867008 6.595425 1.085981 3.403313 7.247513 6.790497 2.147089 3.859605 3.400771 2.227740 7.672925 0.000000 2.746762 2.283604 4.240010 2.892523 2.151908 3.426810 4.944363 4.651753 3.398553 1.078208 3.770034 6.420787 3.871926 2.154147 3.407399 3.735736 5.574446 4.296546 0.000000 4.949266 2.709712 4.710315 3.968421 5.262086 2.137777 4.405887 3.245463 6.646438 4.634158 1.094388 5.716567 7.363687 5.628529 6.936079 5.832258 3.532371 7.300159 3.607735 0.000000 4.949287 2.708963 4.710623 3.968208 5.262095 2.137767 4.406501 3.246359 6.651856 4.626178 1.094382 5.715177 7.368558 5.622093 6.936101 5.834021 3.533985 7.308994 3.589634 1.761618 0.000000 5.670997 3.343473 4.778095 4.437802 6.281682 2.157510 4.041578 2.651419 7.684837 5.867142 1.091000 5.090793 8.559408 6.987105 8.265725 6.429102 2.441084 8.203617 4.859922 1.777822 1.777849 0.000000 4.891412 4.715474 2.739326 4.000209 6.269124 4.385944 2.137632 3.224781 7.086706 7.078628 5.687675 1.094615 8.448442 8.444110 9.066400 4.656523 3.492019 6.797023 6.790449 6.437730 6.179821 5.747608 0.000000 4.836213 4.721287 2.689763 3.970840 6.219456 4.423908 2.140181 3.274433 7.013284 7.056359 5.744951 1.093836 8.380528 8.418674 9.019896 4.574862 3.569310 6.702674 6.790828 6.246110 6.477084 5.823003 1.762161 0.000000 5.605925 4.779049 3.338969 4.443303 6.945548 4.032658 2.157215 2.650285 7.953470 7.531076 5.086256 1.091082 9.280350 8.926374 9.727800 5.591930 2.436017 7.814550 7.041211 5.771978 5.790669 4.876076 1.775935 1.778549 0.000000 4.528339 6.400179 6.743682 5.861024 3.408387 7.743054 8.021766 8.509535 2.139757 3.878458 8.562505 9.100094 1.084803 3.390084 2.157434 4.533440 9.585977 2.459617 4.956665 8.433504 8.441140 9.617583 9.146375 9.065895 10.078116 0.000000 4.619934 4.748040 6.545197 5.208437 3.397006 5.847715 7.374409 7.110978 3.858677 2.139486 5.917192 8.828686 3.388921 1.085093 2.150850 5.432371 8.007423 4.944657 2.464608 5.554498 5.542813 6.988570 9.142408 9.132075 9.492660 4.293469 0.000000 5.301669 6.380434 7.549980 6.360039 3.902569 7.657924 8.648403 8.739632 3.402275 3.413683 8.053840 9.964565 2.159909 2.157634 1.084037 5.755705 9.746563 4.296872 4.302647 7.756636 7.756708 9.144607 10.145418 10.099677 10.802531 2.493946 2.486993 0.000000 C12H13N3 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 0 186.14849999999996 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;1;2;3;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nN0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.51,-1.0272,-.0036;-.8706,.8775,.0028;-1.7465,-1.3502,-.0029;-.7388,-.4526,-.0014;1.8032,-.4852,-.0023;-2.1243,1.362,.0064;-2.99,-.8638,.0002;-3.2284,.515,.0055;2.8685,-1.406,.0142;2.0978,.8872,-.0184;-2.2628,2.8556,.012;-4.1104,-1.8621,-.009;4.1865,-.9678,.015;3.4275,1.3106,-.0171;4.4798,.3979,-.0004;.4675,-2.0379,-.0015;-4.2368,.9073,.009;2.6527,-2.4702,.0266;1.2936,1.6053,-.0314;-1.7683,3.2739,.8941;-1.7691,3.2804,-.8675;-3.3089,3.1652,.0137;-4.0766,-2.4522,-.9303;-4.0014,-2.559,.827;-5.0848,-1.3758,.0592;4.9881,-1.6986,.0282;3.6348,2.3756,-.0296;5.5083,.7404,.0006; 1.3678329 0.3214406 0.2611229 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= 421 421 421 421 421 MxSgAt= 28 MxSgA2= 28. 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= 408 RedAO= T EigKep= 1.61D-06 NBF= 408 NBsUse= 407 1.00D-06 EigRej= 8.96D-07 NBFU= 407 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= 421 421 421 421 421 MxSgAt= 28 MxSgA2= 28. 1 -1.14500791e+00 7.03369925e-02 1.27738792e-03 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 7 7 7 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 -0.001403498 0.005586230 0.000011271 -0.008443169 -0.008698626 0.000009233 -0.000471312 0.012352787 0.000007668 -0.003047178 0.000606838 0.000011786 -0.002844668 -0.000911308 -0.000002687 0.005705279 -0.004926981 -0.000038113 0.008038949 0.000281776 0.000008951 0.004551886 -0.001878964 -0.000008765 -0.000837570 0.004953792 -0.000006866 0.003235106 -0.005226179 0.000007561 0.000069462 -0.004692203 -0.000055535 0.003390053 0.003404169 -0.000003653 -0.003755372 0.004155694 -0.000003835 -0.001210203 -0.004854550 0.000002722 -0.004761921 -0.001962425 -0.000001529 0.000477996 0.001517155 -0.000000040 0.000788226 -0.000257500 -0.000012256 0.000864842 0.000979185 0.000000470 0.000818773 0.001074278 0.000002466 0.001303043 -0.000121269 0.002001853 -0.001744426 -0.000190482 -0.000041609 0.001450090 -0.000094986 -0.001887901 0.001034608 -0.000781515 -0.001932948 -0.001204401 0.001414250 0.000004732 0.001039067 -0.000791671 0.001926915 -0.001163217 0.000988640 -0.000001193 -0.000432079 -0.001538423 0.000001057 -0.001448365 -0.000387712 0.000000243 0.012352787 0.002949986 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -629.594611517667 -629.594613142631 -0.000001624964 -629.594613159897 -0.000000017266 -629.594613159866 0.000000000031 -629.594613160468 -0.000000000602 -629.594613160498 -0.000000000030 -629.594613160518 -0.000000000020 -629.594613161 7 6.267629487177e+02 -3.273806924129e+03 1.112250569552e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324254792 LenY= 11324075422 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) PT41102.300S 2023-01-12T00:54:05.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 N N N 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 -0.258726 -0.195888 -0.093855 -0.294360 -0.442221 0.785452 0.530648 -0.787857 -0.232730 0.697079 -0.545602 -0.469537 -0.444390 -0.608125 0.004480 0.359439 0.155941 0.145487 0.190103 0.177873 0.161383 0.175362 0.182536 0.164956 0.182482 0.155898 0.152587 0.151589 -0.00000 -14.34913 -14.31012 -14.30744 -10.28050 -10.22990 -10.22956 -10.22522 -10.17512 -10.17376 -10.17371 -10.16993 -10.16756 -10.16737 -10.16450 -10.16414 -1.01130 -0.93910 -0.89772 -0.85230 -0.80026 -0.75008 -0.74708 -0.73724 -0.70345 -0.65612 -0.62512 -0.60149 -0.58834 -0.54116 -0.53207 -0.50712 -0.48746 -0.47119 -0.46042 -0.44300 -0.43534 -0.42108 -0.42066 -0.41593 -0.41182 -0.40070 -0.39141 -0.37960 -0.37547 -0.36540 -0.34604 -0.33183 -0.31298 -0.30176 -0.27165 -0.25873 -0.25730 -0.21179 -0.04191 -0.02740 -0.01463 0.00360 0.01534 0.01626 0.02025 0.03031 0.03548 0.04090 0.04433 0.05068 0.05240 0.05928 0.06309 0.06923 0.07523 0.07673 0.07946 0.08248 0.09075 0.09624 0.10512 0.10934 0.11146 0.11608 0.12144 0.12864 0.13078 0.13252 0.13759 0.13909 0.14138 0.15324 0.15360 0.16247 0.16840 0.17409 0.17678 0.17722 0.17889 0.18350 0.19259 0.19330 0.19687 0.20189 0.20463 0.20789 0.21604 0.21687 0.21729 0.22253 0.22675 0.22867 0.23429 0.23579 0.24093 0.24212 0.24403 0.24827 0.25380 0.25570 0.26237 0.26571 0.26709 0.27461 0.27747 0.28170 0.28726 0.28987 0.29291 0.30204 0.31260 0.31642 0.32512 0.32952 0.33530 0.34275 0.34618 0.34900 0.35622 0.36323 0.37761 0.38802 0.39172 0.40547 0.41326 0.41555 0.43861 0.44413 0.45007 0.47619 0.48132 0.48610 0.49753 0.52921 0.53312 0.53764 0.54231 0.54817 0.55287 0.56678 0.57099 0.57362 0.57748 0.58235 0.59115 0.59606 0.60668 0.60789 0.61010 0.62214 0.62734 0.63715 0.64267 0.64728 0.64958 0.66536 0.67121 0.69301 0.69607 0.69805 0.71040 0.71140 0.71257 0.73124 0.74041 0.74401 0.75371 0.76151 0.77295 0.80132 0.81181 0.81369 0.82583 0.82953 0.84012 0.84860 0.86290 0.86935 0.87465 0.88343 0.89255 0.90531 0.90697 0.92005 0.93108 0.93339 0.93493 0.95966 0.97074 0.97869 0.98534 0.99784 1.00245 1.01298 1.02088 1.02700 1.03797 1.06020 1.07492 1.08243 1.08756 1.10571 1.11902 1.12082 1.13474 1.16004 1.16784 1.20484 1.20667 1.23850 1.24698 1.25730 1.32423 1.34293 1.37211 1.37267 1.38421 1.40213 1.41423 1.45916 1.46333 1.48458 1.49926 1.51102 1.51317 1.52382 1.53603 1.55526 1.56023 1.56244 1.56432 1.56805 1.57050 1.57504 1.59476 1.61559 1.62136 1.63083 1.64837 1.66047 1.66790 1.66991 1.69668 1.70021 1.72960 1.73553 1.74671 1.76111 1.78458 1.78601 1.79081 1.81583 1.82663 1.83402 1.83635 1.85386 1.87141 1.89654 1.92083 1.92797 1.93332 1.94772 1.95898 1.96651 1.97007 1.98362 2.00873 2.01001 2.02619 2.04553 2.06217 2.06667 2.07090 2.08448 2.15923 2.16478 2.17095 2.17785 2.21222 2.21564 2.23321 2.26193 2.29814 2.30712 2.33162 2.35350 2.35690 2.40000 2.40145 2.40714 2.42032 2.43781 2.44149 2.46018 2.47785 2.48827 2.51043 2.52545 2.52766 2.54592 2.56621 2.58067 2.60165 2.62323 2.63109 2.64102 2.64654 2.66742 2.67693 2.68723 2.70492 2.72818 2.73107 2.74748 2.75441 2.76795 2.77002 2.78242 2.78764 2.79344 2.79820 2.81112 2.83221 2.84474 2.85680 2.88043 2.90449 2.90988 2.91106 2.94481 2.95490 2.95823 2.98167 3.00618 3.01467 3.02768 3.06758 3.08048 3.11755 3.19817 3.21928 3.27739 3.29502 3.35023 3.37671 3.42705 3.45621 3.50990 3.52284 3.54356 3.56622 3.64909 3.69698 3.72051 3.79675 3.79824 3.82656 3.83903 3.90339 3.91272 3.93646 3.94034 3.95467 3.99145 4.02229 4.06009 4.16040 4.19568 4.25277 4.37696 4.44156 4.54887 4.77856 4.85539 4.94351 5.32964 5.34231 23.64290 23.76117 23.89304 23.92093 23.95832 23.96354 23.96899 24.02219 24.06664 24.10530 24.11090 24.19838 35.60701 35.70871 35.72593 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 N N N 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 -0.251166 -0.202107 -0.105056 -0.240516 -0.409928 0.747745 0.571209 -0.879714 -0.334976 0.723798 -0.520832 -0.435735 -0.414570 -0.596823 -0.007727 0.357737 0.156688 0.147629 0.192403 0.178278 0.177774 0.164661 0.177123 0.171992 0.164884 0.158169 0.155167 0.153892 -0.00000 -1.06641671e+00 3.31249236e-02 -2.38101225e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.7106 0.0842 -0.0061 2.7119 -71.3329 -79.4665 -94.1945 -5.0323 0.0865 -0.0822 10.3318 2.1981 -12.5299 -5.0323 0.0865 -0.0822 -44.3715 5.6191 -0.1751 1.8862 -2.2911 0.1786 -15.5238 -0.7102 0.1107 -0.6160 -3931.7602 -1082.0605 -121.7086 -0.2899 1.6452 -39.7533 -1.2308 0.9021 0.6409 -829.4800 -834.4808 -214.2098 -0.2613 0.0559 5.8257 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -629.5946132 3.166E-9 3.519E-6 7.6773867,1.6336058,-9.3109925,-3.7458903,-0.0254007,-0.2212933 C01 [X(C12H13N3)] 1.066386 -0.0337563 -0.0053891 0.000001395 -0.000001772 0.000001354 0.000006078 -0.000004582 -0.000000105 -0.000007668 0.000001967 0.000000872 0.000000060 0.000009334 0.000000285 -0.000003619 -0.000000375 -0.000000834 -0.000006069 0.000001455 0.000001288 0.000007636 -0.000005238 -0.000000941 0.000001414 0.000009012 0.000000062 0.000001441 -0.000003951 -0.000000480 -0.000000433 -0.000004598 -0.000000589 0.000004650 0.000002751 -0.000000631 -0.000003120 0.000004730 0.000001903 -0.000003603 -0.000007217 -0.000001093 0.000003987 -0.000005219 -0.000001049 -0.000000549 -0.000002739 -0.000000606 -0.000002927 -0.000000819 -0.000000751 0.000000718 0.000004760 0.000000778 -0.000003407 -0.000003309 -0.000000341 0.000001835 -0.000001455 -0.000000311 0.000003210 0.000002054 0.000000394 0.000003877 0.000001632 0.000000195 0.000003364 0.000003595 0.000000729 -0.000003766 0.000005905 0.000001064 -0.000003342 0.000005884 0.000000274 -0.000002229 0.000005838 0.000001458 -0.000002048 -0.000005941 -0.000000864 0.000002345 -0.000004546 -0.000000862 0.000000771 -0.000007156 -0.000001200 186.14849999999996 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;1;2;3;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nN0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4791,1.008,-.0314;.9007,-.8965,.0215;1.7775,1.3297,-.0477;.7695,.4331,-.0183;-1.7725,.467,-.0107;2.1542,-1.3814,.0336;3.0209,.8429,-.036;3.2586,-.5354,.0057;-2.8374,1.3885,-.0152;-2.0678,-.9052,.0114;2.292,-2.8744,.079;4.1416,1.84,-.0763;-4.1555,.9512,.0023;-3.3976,-1.3276,.029;-4.4495,-.4143,.0249;-.4361,2.0184,-.0568;4.2669,-.928,.0162;-2.621,2.4526,-.0324;-1.264,-1.6238,.0149;1.8005,-3.2684,.9739;1.7949,-3.3225,-.7869;3.338,-3.1844,.0852;4.1047,2.405,-1.0131;4.036,2.5593,.741;5.116,1.3552,.0014;-4.9568,1.6825,-.0014;-3.6054,-2.3925,.0461;-5.4781,-.756,.0389; Gaussian 16 GINC-VELLON APULGAR Optimization pyrimethanil CONF1 octanol EM64L-G16RevC.01 78 C1[X(C12H13N3)] 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 0 186.14849999999996 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;1;2;3;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nN0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.479,1.008,-.0314;.9007,-.8965,.0215;1.7775,1.3297,-.0477;.7695,.4331,-.0183;-1.7725,.467,-.0107;2.1542,-1.3814,.0336;3.0209,.8429,-.036;3.2586,-.5354,.0057;-2.8374,1.3885,-.0152;-2.0678,-.9052,.0114;2.292,-2.8744,.079;4.1416,1.84,-.0763;-4.1555,.9512,.0023;-3.3976,-1.3276,.029;-4.4495,-.4143,.0249;-.4361,2.0184,-.0568;4.2669,-.928,.0162;-2.621,2.4526,-.0324;-1.264,-1.6238,.0149;1.8005,-3.2684,.9739;1.7949,-3.3225,-.7869;3.338,-3.1844,.0852;4.1047,2.405,-1.0131;4.036,2.5593,.741;5.116,1.3552,.0014;-4.9568,1.6825,-.0014;-3.6054,-2.3925,.0461;-5.4781,-.756,.0389; Optimization pyrimethanil CONF1 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 14 14 14 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 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 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 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 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 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/D/pyrimethanil/gaussian/octanol/CONF1/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 1 1 1 2 2 3 3 5 5 6 6 7 7 8 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 4 5 16 4 6 4 7 9 10 8 11 8 12 17 13 18 14 19 20 21 22 23 24 25 15 26 15 27 28 1.3746 1.4022 1.0116 1.3366 1.344 1.3494 1.3353 1.4082 1.4038 1.3915 1.5 1.3992 1.5007 1.082 1.3889 1.086 1.3954 1.0782 1.0944 1.0944 1.091 1.0946 1.0938 1.0911 1.3969 1.0848 1.393 1.0851 1.084 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 4 4 5 4 4 1 1 2 1 1 9 2 2 8 3 3 8 6 6 7 5 5 13 5 5 14 6 6 6 20 20 21 7 7 7 23 23 24 9 9 15 10 10 15 13 13 14 1 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 5 16 16 6 7 2 3 3 9 10 10 8 11 11 8 12 12 7 17 17 13 18 18 14 19 19 20 21 22 21 22 22 23 24 25 24 25 25 15 26 26 15 27 27 14 28 28 132.5558 112.3012 115.1423 116.7879 116.9425 120.3661 113.599 126.0349 116.425 124.8509 118.724 121.3779 116.4252 122.1969 121.1729 116.9333 121.8931 117.6838 121.2472 121.069 120.7716 119.3772 119.8511 119.7745 119.6469 120.5786 109.992 109.9916 111.7841 107.1903 108.8793 108.8821 109.92 110.1691 111.7066 107.261 108.6868 108.9795 120.5069 119.2556 120.2375 121.4041 118.6713 119.9245 118.8189 120.5319 120.6493 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 5 5 16 16 4 4 16 16 6 6 4 4 7 7 4 4 1 1 10 10 1 1 9 9 2 2 11 11 2 2 2 8 8 8 3 3 12 12 3 3 3 8 8 8 5 5 18 18 5 5 19 19 9 9 26 26 10 10 27 27 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 4 4 4 4 5 5 5 5 4 4 6 6 4 4 7 7 9 9 9 9 10 10 10 10 8 8 8 8 11 11 11 11 11 11 8 8 8 8 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 2 3 2 3 9 10 9 10 1 3 8 11 1 2 8 12 13 18 13 18 14 19 14 19 7 17 7 17 20 21 22 20 21 22 6 17 6 17 23 24 25 23 24 25 15 26 15 26 15 27 15 27 14 28 14 28 13 28 13 28 -0.0022 -179.9523 179.6756 -0.2744 179.1031 -1.0118 -0.5677 179.3175 -179.9219 0.0215 -0.0062 179.967 179.9452 -0.0015 -0.0337 179.679 179.9157 -0.0977 0.0232 -179.9902 -179.9151 0.1045 -0.0324 179.9872 -0.0261 179.9584 -179.9978 -0.0132 -58.9746 58.8664 179.9475 120.9983 -121.1606 -0.0795 0.047 -179.9376 -179.6513 0.3641 -62.9312 55.0601 176.3347 116.7793 -125.2294 -3.9548 0.0055 179.9861 -179.981 -0.0004 0.0134 -179.9902 179.9936 -0.01 -0.0248 179.9813 179.9948 0.001 0.0154 -179.9907 -179.9809 0.0129 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00022 0.00042 0.00053 0.00361 0.00938 0.01259 0.01569 0.01748 0.01815 0.01849 0.02062 0.02234 0.02259 0.02453 0.02509 0.02635 0.02667 0.02751 0.02822 0.02973 0.05110 0.05404 0.05412 0.05658 0.05662 0.10765 0.11207 0.11396 0.11982 0.12139 0.12246 0.12257 0.12666 0.13668 0.14084 0.14198 0.14570 0.14749 0.17073 0.17714 0.18968 0.19312 0.20075 0.20657 0.21950 0.22085 0.22464 0.24771 0.28610 0.31110 0.31690 0.32416 0.33137 0.33176 0.33595 0.33841 0.33858 0.34369 0.34424 0.35219 0.35460 0.35553 0.35740 0.36098 0.36233 0.36624 0.39887 0.41972 0.44180 0.45462 0.45928 0.46048 0.46454 0.49254 0.50157 0.52136 0.55445 0.61229 Angle between quadratic step and forces= 79.32 degrees. 1 2 0.00014487 0.00000001 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 2.59770 2.64975 1.91158 2.52590 2.53988 2.55005 2.52336 2.66112 2.65285 2.62962 2.83455 2.64417 2.83583 2.04476 2.62467 2.05221 2.63688 2.03752 2.06809 2.06808 2.06169 2.06852 2.06705 2.06185 2.63984 2.04998 2.63248 2.05053 2.04853 2.31354 1.96003 2.00961 2.03833 2.04103 2.10078 1.98268 2.19972 2.03200 2.17906 2.07212 2.11844 2.03200 2.13274 2.11487 2.04087 2.12744 2.05397 2.11616 2.11305 2.10786 2.08353 2.09180 2.09046 2.08823 2.10449 1.91972 1.91972 1.95100 1.87082 1.90030 1.90035 1.91847 1.92281 1.94965 1.87206 1.89694 1.90205 2.10324 2.08140 2.09854 2.11890 2.07121 2.09308 2.07378 2.10368 2.10573 -0.00004 -3.14076 3.13593 -0.00479 3.12594 -0.01766 -0.00991 3.12968 -3.14023 0.00037 -0.00011 3.14102 3.14064 -0.00003 -0.00059 3.13599 3.14012 -0.00170 0.00040 -3.14142 -3.14011 0.00182 -0.00056 3.14137 -0.00046 3.14087 -3.14155 -0.00023 -1.02930 1.02741 3.14068 2.11182 -2.11465 -0.00139 0.00082 -3.14050 -3.13551 0.00636 -1.09836 0.96098 3.07762 2.03818 -2.18567 -0.06902 0.00010 3.14135 -3.14126 -0.00001 0.00023 -3.14142 3.14148 -0.00017 -0.00043 3.14127 3.14150 0.00002 0.00027 -3.14143 -3.14126 0.00023 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00002 -0.00002 -0.00002 0.00002 -0.00001 0.00001 0.00002 0.00000 -0.00002 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00003 0.00003 -0.00000 -0.00000 0.00000 -0.00000 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 -0.00002 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00012 -0.00011 -0.00003 -0.00002 -0.00008 -0.00009 -0.00018 -0.00019 0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00002 -0.00001 0.00000 -0.00002 -0.00002 0.00000 -0.00000 0.00002 0.00002 -0.00000 0.00000 0.00002 0.00000 0.00001 -0.00000 0.00014 0.00014 0.00014 0.00015 0.00015 0.00015 -0.00001 0.00000 -0.00002 -0.00001 -0.00003 -0.00005 -0.00004 -0.00002 -0.00004 -0.00003 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00002 -0.00002 -0.00002 0.00002 -0.00001 0.00001 0.00002 0.00000 -0.00002 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00003 0.00003 -0.00000 -0.00000 0.00000 -0.00000 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 -0.00002 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00012 -0.00011 -0.00003 -0.00002 -0.00008 -0.00009 -0.00018 -0.00019 0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00002 -0.00001 0.00000 -0.00002 -0.00002 0.00000 -0.00000 0.00002 0.00002 -0.00000 0.00000 0.00002 0.00000 0.00001 -0.00000 0.00014 0.00014 0.00014 0.00015 0.00015 0.00015 -0.00001 0.00000 -0.00002 -0.00001 -0.00003 -0.00005 -0.00004 -0.00002 -0.00004 -0.00003 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 2.59769 2.64976 1.91158 2.52592 2.53986 2.55003 2.52339 2.66111 2.65286 2.62964 2.83455 2.64415 2.83583 2.04476 2.62468 2.05221 2.63688 2.03752 2.06809 2.06808 2.06169 2.06852 2.06705 2.06185 2.63983 2.04998 2.63249 2.05053 2.04853 2.31354 1.96003 2.00960 2.03833 2.04104 2.10078 1.98269 2.19972 2.03200 2.17906 2.07213 2.11845 2.03201 2.13273 2.11486 2.04085 2.12746 2.05397 2.11616 2.11306 2.10786 2.08353 2.09179 2.09046 2.08823 2.10450 1.91972 1.91972 1.95100 1.87082 1.90031 1.90035 1.91846 1.92282 1.94965 1.87204 1.89695 1.90206 2.10324 2.08140 2.09854 2.11890 2.07121 2.09307 2.07378 2.10368 2.10572 -0.00016 -3.14087 3.13590 -0.00481 3.12586 -0.01775 -0.01008 3.12949 -3.14023 0.00036 -0.00012 3.14102 3.14064 -0.00001 -0.00059 3.13599 3.14011 -0.00172 0.00041 -3.14142 -3.14010 0.00184 -0.00057 3.14137 -0.00044 3.14087 -3.14154 -0.00024 -1.02916 1.02755 3.14082 2.11197 -2.11451 -0.00124 0.00081 -3.14050 -3.13553 0.00635 -1.09838 0.96093 3.07758 2.03816 -2.18571 -0.06905 0.00010 3.14135 -3.14126 -0.00001 0.00023 -3.14142 3.14148 -0.00018 -0.00044 3.14126 3.14150 0.00002 0.00027 -3.14143 -3.14126 0.00023 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000005 0.000001 0.000711 0.000145 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.222926e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 2 2 3 3 5 5 6 6 7 7 8 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 4 5 16 4 6 4 7 9 10 8 11 8 12 17 13 18 14 19 20 21 22 23 24 25 15 26 15 27 28 1.3746 1.4022 1.0116 1.3366 1.344 1.3494 1.3353 1.4082 1.4038 1.3915 1.5 1.3992 1.5007 1.082 1.3889 1.086 1.3954 1.0782 1.0944 1.0944 1.091 1.0946 1.0938 1.0911 1.3969 1.0848 1.393 1.0851 1.084 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 5 4 4 1 1 2 1 1 9 2 2 8 3 3 8 6 6 7 5 5 13 5 5 14 6 6 6 20 20 21 7 7 7 23 23 24 9 9 15 10 10 15 13 13 14 1 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 5 16 16 6 7 2 3 3 9 10 10 8 11 11 8 12 12 7 17 17 13 18 18 14 19 19 20 21 22 21 22 22 23 24 25 24 25 25 15 26 26 15 27 27 14 28 28 132.5558 112.3012 115.1423 116.7879 116.9425 120.3661 113.599 126.0349 116.425 124.8509 118.724 121.3779 116.4252 122.1969 121.1729 116.9333 121.8931 117.6838 121.2472 121.069 120.7716 119.3772 119.8511 119.7745 119.6469 120.5786 109.992 109.9916 111.7841 107.1903 108.8793 108.8821 109.92 110.1691 111.7066 107.261 108.6868 108.9795 120.5069 119.2556 120.2375 121.4041 118.6713 119.9245 118.8189 120.5319 120.6493 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 16 16 4 4 16 16 6 6 4 4 7 7 4 4 1 1 10 10 1 1 9 9 2 2 11 11 2 2 2 8 8 8 3 3 12 12 3 3 3 8 8 8 5 5 18 18 5 5 19 19 9 9 26 26 10 10 27 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 4 4 4 4 5 5 5 5 4 4 6 6 4 4 7 7 9 9 9 9 10 10 10 10 8 8 8 8 11 11 11 11 11 11 8 8 8 8 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 2 3 2 3 9 10 9 10 1 3 8 11 1 2 8 12 13 18 13 18 14 19 14 19 7 17 7 17 20 21 22 20 21 22 6 17 6 17 23 24 25 23 24 25 15 26 15 26 15 27 15 27 14 28 14 28 13 28 13 -0.0022 -179.9523 179.6756 -0.2744 179.1031 -1.0118 -0.5677 179.3175 -179.9219 0.0215 -0.0062 179.967 179.9452 -0.0015 -0.0337 179.679 179.9157 -0.0977 0.0232 -179.9902 -179.9151 0.1045 -0.0324 179.9872 -0.0261 179.9584 -179.9978 -0.0132 -58.9746 58.8664 179.9475 120.9983 -121.1606 -0.0795 0.047 -179.9376 -179.6513 0.3641 -62.9312 55.0601 176.3347 116.7793 -125.2294 -3.9548 0.0055 179.9861 -179.981 -0.0004 0.0134 -179.9902 179.9936 -0.01 -0.0248 179.9813 179.9948 0.001 0.0154 -179.9907 -179.9809 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 423 A 408 A 408 644 423 53 53 905.2234692338 28 28 28 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 -0.0203405017 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 2.352441 0.000000 2.279431 2.393689 0.000000 1.374642 1.336648 1.349426 0.000000 1.402188 3.001076 3.653514 2.542233 0.000000 3.556368 1.344048 2.738388 2.283076 4.340241 0.000000 3.503798 2.742957 1.335307 2.288419 4.808129 2.388186 0.000000 4.043990 2.385473 2.382262 2.671010 5.130056 1.391534 1.399237 0.000000 2.388857 4.381319 4.615361 3.731256 1.408205 5.708806 5.883603 6.392415 0.000000 2.487281 2.968583 4.448036 3.137238 1.403830 4.248861 5.380774 5.339301 2.419487 0.000000 4.771169 2.418844 4.237344 3.642333 5.262434 1.499981 3.789768 2.531923 6.670178 4.784391 0.000000 4.695203 4.242821 2.418739 3.654328 6.071765 3.786723 1.500655 2.535469 6.993862 6.789786 5.066566 0.000000 3.677078 5.383332 5.945316 4.952254 2.431761 6.727176 7.177304 7.561744 1.388918 2.793721 7.497451 8.345012 0.000000 3.738576 4.319912 5.818010 4.524053 2.421429 5.552085 6.775841 6.703286 2.773628 1.395377 5.896346 8.178331 2.401699 0.000000 4.217864 5.371886 6.466998 5.287480 2.818535 6.674124 7.575608 7.709090 2.418768 2.431751 7.176531 8.882514 1.396943 1.393050 0.000000 1.011566 3.207808 2.318311 1.992048 2.048089 4.275117 3.651436 4.491875 2.482816 3.348792 5.603585 4.581299 3.869916 4.469156 4.693751 0.000000 5.125856 3.366307 3.361307 3.753051 6.198463 2.160853 2.165956 1.082041 7.472442 6.334752 2.773505 2.772343 8.629525 7.674920 8.731481 5.550215 0.000000 2.583539 4.860249 4.539612 3.946412 2.159351 6.124254 5.867008 6.595425 1.085981 3.403313 7.247513 6.790497 2.147089 3.859605 3.400771 2.227740 7.672925 0.000000 2.746762 2.283604 4.240010 2.892523 2.151908 3.426810 4.944363 4.651753 3.398553 1.078208 3.770034 6.420787 3.871926 2.154147 3.407399 3.735736 5.574446 4.296546 0.000000 4.949266 2.709712 4.710315 3.968421 5.262086 2.137777 4.405887 3.245463 6.646438 4.634158 1.094388 5.716567 7.363687 5.628529 6.936079 5.832258 3.532371 7.300159 3.607735 0.000000 4.949287 2.708963 4.710623 3.968208 5.262095 2.137767 4.406501 3.246359 6.651856 4.626178 1.094382 5.715177 7.368558 5.622093 6.936101 5.834021 3.533985 7.308994 3.589634 1.761618 0.000000 5.670997 3.343473 4.778095 4.437802 6.281682 2.157510 4.041578 2.651419 7.684837 5.867142 1.091000 5.090793 8.559408 6.987105 8.265725 6.429102 2.441084 8.203617 4.859922 1.777822 1.777849 0.000000 4.891412 4.715474 2.739326 4.000209 6.269124 4.385944 2.137632 3.224781 7.086706 7.078628 5.687675 1.094615 8.448442 8.444110 9.066400 4.656523 3.492019 6.797023 6.790449 6.437730 6.179821 5.747608 0.000000 4.836213 4.721287 2.689763 3.970840 6.219456 4.423908 2.140181 3.274433 7.013284 7.056359 5.744951 1.093836 8.380528 8.418674 9.019896 4.574862 3.569310 6.702674 6.790828 6.246110 6.477084 5.823003 1.762161 0.000000 5.605925 4.779049 3.338969 4.443303 6.945548 4.032658 2.157215 2.650285 7.953470 7.531076 5.086256 1.091082 9.280350 8.926374 9.727800 5.591930 2.436017 7.814550 7.041211 5.771978 5.790669 4.876076 1.775935 1.778549 0.000000 4.528339 6.400179 6.743682 5.861024 3.408387 7.743054 8.021766 8.509535 2.139757 3.878458 8.562505 9.100094 1.084803 3.390084 2.157434 4.533440 9.585977 2.459617 4.956665 8.433504 8.441140 9.617583 9.146375 9.065895 10.078116 0.000000 4.619934 4.748040 6.545197 5.208437 3.397006 5.847715 7.374409 7.110978 3.858677 2.139486 5.917192 8.828686 3.388921 1.085093 2.150850 5.432371 8.007423 4.944657 2.464608 5.554498 5.542813 6.988570 9.142408 9.132075 9.492660 4.293469 0.000000 5.301669 6.380434 7.549980 6.360039 3.902569 7.657924 8.648403 8.739632 3.402275 3.413683 8.053840 9.964565 2.159909 2.157634 1.084037 5.755705 9.746563 4.296872 4.302647 7.756636 7.756708 9.144607 10.145418 10.099677 10.802531 2.493946 2.486993 0.000000 C12H13N3 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 0 186.14849999999996 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;1;2;3;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nN0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.51,-1.0272,-.0036;-.8706,.8775,.0028;-1.7465,-1.3502,-.0029;-.7388,-.4526,-.0014;1.8032,-.4852,-.0023;-2.1243,1.362,.0064;-2.99,-.8638,.0002;-3.2284,.515,.0055;2.8685,-1.406,.0142;2.0978,.8872,-.0184;-2.2628,2.8556,.012;-4.1104,-1.8621,-.009;4.1865,-.9678,.015;3.4275,1.3106,-.0171;4.4798,.3979,-.0004;.4675,-2.0379,-.0015;-4.2368,.9073,.009;2.6527,-2.4702,.0266;1.2936,1.6053,-.0314;-1.7683,3.2739,.8941;-1.7691,3.2804,-.8675;-3.3089,3.1652,.0137;-4.0766,-2.4522,-.9303;-4.0014,-2.559,.827;-5.0848,-1.3758,.0592;4.9881,-1.6986,.0282;3.6348,2.3756,-.0296;5.5083,.7404,.0006; 1.3678329 0.3214406 0.2611229 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= 408 RedAO= T EigKep= 1.61D-06 NBF= 408 NBsUse= 407 1.00D-06 EigRej= 8.96D-07 NBFU= 407 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= 421 421 421 421 421 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -629.594613160495 -629.594613160 1 6.267629486526e+02 -3.273806922555e+03 1.112250568042e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324254792 LenY= 11324075422 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= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8646 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=3518952451. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 83436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 2.16D-14 1.15D-09 XBig12= 3.08D+02 1.29D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.16D-14 1.15D-09 XBig12= 4.13D+01 1.21D+00. 84 vectors produced by pass 2 Test12= 2.16D-14 1.15D-09 XBig12= 2.43D-01 6.24D-02. 84 vectors produced by pass 3 Test12= 2.16D-14 1.15D-09 XBig12= 7.41D-04 2.88D-03. 84 vectors produced by pass 4 Test12= 2.16D-14 1.15D-09 XBig12= 1.39D-06 1.03D-04. 78 vectors produced by pass 5 Test12= 2.16D-14 1.15D-09 XBig12= 2.26D-09 4.07D-06. 28 vectors produced by pass 6 Test12= 2.16D-14 1.15D-09 XBig12= 3.05D-12 1.49D-07. 3 vectors produced by pass 7 Test12= 2.16D-14 1.15D-09 XBig12= 3.55D-15 6.34D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 529 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 239.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 340.322 2.763 250.775 0.289 -0.282 128.199 346.854 3.162 286.311 0.330 -0.430 146.196 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT9983.600S 2023-01-12T01:15:10.000 -14.34913 -14.31012 -14.30744 -10.28050 -10.22990 -10.22956 -10.22522 -10.17512 -10.17376 -10.17371 -10.16993 -10.16756 -10.16737 -10.16450 -10.16414 -1.01130 -0.93910 -0.89772 -0.85230 -0.80026 -0.75008 -0.74708 -0.73724 -0.70345 -0.65612 -0.62512 -0.60149 -0.58834 -0.54116 -0.53207 -0.50712 -0.48746 -0.47119 -0.46042 -0.44300 -0.43534 -0.42108 -0.42066 -0.41593 -0.41182 -0.40070 -0.39141 -0.37960 -0.37547 -0.36540 -0.34604 -0.33183 -0.31298 -0.30176 -0.27165 -0.25873 -0.25730 -0.21179 -0.04191 -0.02740 -0.01463 0.00360 0.01534 0.01626 0.02025 0.03031 0.03548 0.04090 0.04433 0.05068 0.05240 0.05928 0.06309 0.06923 0.07523 0.07673 0.07946 0.08248 0.09075 0.09624 0.10512 0.10934 0.11146 0.11608 0.12144 0.12864 0.13078 0.13252 0.13759 0.13909 0.14138 0.15324 0.15360 0.16247 0.16840 0.17409 0.17678 0.17722 0.17889 0.18350 0.19259 0.19330 0.19687 0.20189 0.20463 0.20789 0.21604 0.21687 0.21729 0.22253 0.22675 0.22867 0.23429 0.23579 0.24093 0.24212 0.24403 0.24827 0.25380 0.25570 0.26237 0.26571 0.26709 0.27461 0.27747 0.28170 0.28726 0.28987 0.29291 0.30204 0.31260 0.31642 0.32512 0.32952 0.33530 0.34275 0.34618 0.34900 0.35622 0.36323 0.37761 0.38802 0.39172 0.40547 0.41326 0.41555 0.43861 0.44413 0.45007 0.47619 0.48132 0.48610 0.49753 0.52921 0.53312 0.53764 0.54231 0.54817 0.55287 0.56678 0.57099 0.57362 0.57748 0.58235 0.59115 0.59606 0.60668 0.60789 0.61010 0.62214 0.62734 0.63715 0.64267 0.64728 0.64958 0.66536 0.67121 0.69301 0.69607 0.69805 0.71040 0.71140 0.71257 0.73124 0.74041 0.74401 0.75371 0.76151 0.77295 0.80132 0.81181 0.81369 0.82583 0.82953 0.84012 0.84860 0.86290 0.86935 0.87465 0.88343 0.89255 0.90531 0.90697 0.92005 0.93108 0.93339 0.93493 0.95966 0.97074 0.97869 0.98534 0.99784 1.00245 1.01298 1.02088 1.02700 1.03797 1.06020 1.07492 1.08243 1.08756 1.10571 1.11902 1.12082 1.13474 1.16004 1.16784 1.20484 1.20667 1.23850 1.24698 1.25730 1.32423 1.34293 1.37211 1.37267 1.38421 1.40213 1.41423 1.45916 1.46333 1.48458 1.49926 1.51102 1.51317 1.52382 1.53603 1.55526 1.56023 1.56244 1.56432 1.56805 1.57050 1.57504 1.59476 1.61559 1.62136 1.63083 1.64837 1.66047 1.66790 1.66991 1.69668 1.70021 1.72960 1.73553 1.74671 1.76111 1.78458 1.78601 1.79081 1.81583 1.82663 1.83402 1.83635 1.85386 1.87141 1.89654 1.92083 1.92797 1.93332 1.94772 1.95898 1.96651 1.97007 1.98362 2.00873 2.01001 2.02619 2.04553 2.06217 2.06667 2.07090 2.08448 2.15923 2.16478 2.17095 2.17785 2.21222 2.21564 2.23321 2.26193 2.29814 2.30712 2.33162 2.35350 2.35690 2.40000 2.40145 2.40714 2.42032 2.43781 2.44149 2.46018 2.47785 2.48827 2.51043 2.52545 2.52766 2.54592 2.56621 2.58067 2.60165 2.62323 2.63109 2.64102 2.64654 2.66742 2.67693 2.68723 2.70492 2.72818 2.73107 2.74748 2.75441 2.76795 2.77002 2.78242 2.78764 2.79344 2.79820 2.81112 2.83221 2.84474 2.85680 2.88043 2.90449 2.90988 2.91106 2.94481 2.95490 2.95823 2.98167 3.00618 3.01467 3.02768 3.06758 3.08048 3.11755 3.19817 3.21928 3.27739 3.29502 3.35023 3.37671 3.42705 3.45621 3.50990 3.52284 3.54356 3.56622 3.64909 3.69698 3.72051 3.79675 3.79824 3.82656 3.83903 3.90339 3.91272 3.93646 3.94034 3.95467 3.99145 4.02229 4.06009 4.16040 4.19568 4.25277 4.37696 4.44156 4.54887 4.77856 4.85539 4.94351 5.32964 5.34231 23.64290 23.76117 23.89304 23.92093 23.95832 23.96354 23.96899 24.02219 24.06664 24.10530 24.11090 24.19839 35.60701 35.70871 35.72593 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 N N N 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 -0.251166 -0.202107 -0.105055 -0.240516 -0.409928 0.747745 0.571209 -0.879714 -0.334976 0.723798 -0.520832 -0.435735 -0.414570 -0.596822 -0.007727 0.357737 0.156688 0.147629 0.192403 0.178278 0.177774 0.164661 0.177123 0.171992 0.164884 0.158169 0.155167 0.153892 -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 N N N C C C C C C C C C C C C 0.106571 -0.202107 -0.105055 -0.240516 -0.409928 0.747745 0.571209 -0.723026 -0.187346 0.916201 -0.000120 0.078264 -0.256401 -0.441656 0.146165 -0.00000 -1.06641454e+00 3.31251058e-02 -2.38118450e-03 3.40322418e+02 2.76315855e+00 2.50774879e+02 2.88602388e-01 -2.82197558e-01 1.28198586e+02 -10.8227 -8.1961 -0.0006 0.0003 0.0003 3.3391 14.6132 41.1176 55.9690 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.2515 41.1003 55.9121 85.0536 101.6586 167.7087 175.6557 215.9197 252.3412 253.6968 269.0318 335.1221 417.2671 466.5827 515.0816 549.2573 562.5859 565.2305 573.8483 624.0923 633.5998 654.8827 702.8848 741.1808 764.0827 800.9073 837.6914 843.3084 846.3766 911.3111 972.6609 985.1723 985.6186 1000.5048 1008.6331 1012.1958 1042.5097 1050.2921 1053.2935 1060.5369 1089.2284 1120.8414 1181.0760 1202.0627 1211.0105 1243.7787 1272.5898 1324.8774 1357.8070 1362.2720 1388.1791 1401.0006 1410.1827 1456.3442 1463.7999 1464.0639 1470.0789 1474.1869 1489.4047 1523.7243 1560.8662 1586.5994 1610.9422 1630.3206 1640.0048 3030.1531 3031.0281 3085.4386 3088.0135 3118.1078 3119.7137 3157.8947 3164.9452 3174.4498 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oldchk=/home/apulgar/almacen/pesticidas/D/pyrimethanil/gaussian/octanol/CONF1/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction pyrimethanil CONF1 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 14 14 14 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 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 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 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 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 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 423 A 408 A 408 644 423 53 53 905.2234692338 28 28 28 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 -0.0203405017 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.352441 0.000000 2.279431 2.393689 0.000000 1.374642 1.336648 1.349426 0.000000 1.402188 3.001076 3.653514 2.542233 0.000000 3.556368 1.344048 2.738388 2.283076 4.340241 0.000000 3.503798 2.742957 1.335307 2.288419 4.808129 2.388186 0.000000 4.043990 2.385473 2.382262 2.671010 5.130056 1.391534 1.399237 0.000000 2.388857 4.381319 4.615361 3.731256 1.408205 5.708806 5.883603 6.392415 0.000000 2.487281 2.968583 4.448036 3.137238 1.403830 4.248861 5.380774 5.339301 2.419487 0.000000 4.771169 2.418844 4.237344 3.642333 5.262434 1.499981 3.789768 2.531923 6.670178 4.784391 0.000000 4.695203 4.242821 2.418739 3.654328 6.071765 3.786723 1.500655 2.535469 6.993862 6.789786 5.066566 0.000000 3.677078 5.383332 5.945316 4.952254 2.431761 6.727176 7.177304 7.561744 1.388918 2.793721 7.497451 8.345012 0.000000 3.738576 4.319912 5.818010 4.524053 2.421429 5.552085 6.775841 6.703286 2.773628 1.395377 5.896346 8.178331 2.401699 0.000000 4.217864 5.371886 6.466998 5.287480 2.818535 6.674124 7.575608 7.709090 2.418768 2.431751 7.176531 8.882514 1.396943 1.393050 0.000000 1.011566 3.207808 2.318311 1.992048 2.048089 4.275117 3.651436 4.491875 2.482816 3.348792 5.603585 4.581299 3.869916 4.469156 4.693751 0.000000 5.125856 3.366307 3.361307 3.753051 6.198463 2.160853 2.165956 1.082041 7.472442 6.334752 2.773505 2.772343 8.629525 7.674920 8.731481 5.550215 0.000000 2.583539 4.860249 4.539612 3.946412 2.159351 6.124254 5.867008 6.595425 1.085981 3.403313 7.247513 6.790497 2.147089 3.859605 3.400771 2.227740 7.672925 0.000000 2.746762 2.283604 4.240010 2.892523 2.151908 3.426810 4.944363 4.651753 3.398553 1.078208 3.770034 6.420787 3.871926 2.154147 3.407399 3.735736 5.574446 4.296546 0.000000 4.949266 2.709712 4.710315 3.968421 5.262086 2.137777 4.405887 3.245463 6.646438 4.634158 1.094388 5.716567 7.363687 5.628529 6.936079 5.832258 3.532371 7.300159 3.607735 0.000000 4.949287 2.708963 4.710623 3.968208 5.262095 2.137767 4.406501 3.246359 6.651856 4.626178 1.094382 5.715177 7.368558 5.622093 6.936101 5.834021 3.533985 7.308994 3.589634 1.761618 0.000000 5.670997 3.343473 4.778095 4.437802 6.281682 2.157510 4.041578 2.651419 7.684837 5.867142 1.091000 5.090793 8.559408 6.987105 8.265725 6.429102 2.441084 8.203617 4.859922 1.777822 1.777849 0.000000 4.891412 4.715474 2.739326 4.000209 6.269124 4.385944 2.137632 3.224781 7.086706 7.078628 5.687675 1.094615 8.448442 8.444110 9.066400 4.656523 3.492019 6.797023 6.790449 6.437730 6.179821 5.747608 0.000000 4.836213 4.721287 2.689763 3.970840 6.219456 4.423908 2.140181 3.274433 7.013284 7.056359 5.744951 1.093836 8.380528 8.418674 9.019896 4.574862 3.569310 6.702674 6.790828 6.246110 6.477084 5.823003 1.762161 0.000000 5.605925 4.779049 3.338969 4.443303 6.945548 4.032658 2.157215 2.650285 7.953470 7.531076 5.086256 1.091082 9.280350 8.926374 9.727800 5.591930 2.436017 7.814550 7.041211 5.771978 5.790669 4.876076 1.775935 1.778549 0.000000 4.528339 6.400179 6.743682 5.861024 3.408387 7.743054 8.021766 8.509535 2.139757 3.878458 8.562505 9.100094 1.084803 3.390084 2.157434 4.533440 9.585977 2.459617 4.956665 8.433504 8.441140 9.617583 9.146375 9.065895 10.078116 0.000000 4.619934 4.748040 6.545197 5.208437 3.397006 5.847715 7.374409 7.110978 3.858677 2.139486 5.917192 8.828686 3.388921 1.085093 2.150850 5.432371 8.007423 4.944657 2.464608 5.554498 5.542813 6.988570 9.142408 9.132075 9.492660 4.293469 0.000000 5.301669 6.380434 7.549980 6.360039 3.902569 7.657924 8.648403 8.739632 3.402275 3.413683 8.053840 9.964565 2.159909 2.157634 1.084037 5.755705 9.746563 4.296872 4.302647 7.756636 7.756708 9.144607 10.145418 10.099677 10.802531 2.493946 2.486993 0.000000 C12H13N3 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 0 186.14849999999996 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;1;2;3;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nN0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.51,-1.0272,-.0036;-.8706,.8775,.0028;-1.7465,-1.3502,-.0029;-.7388,-.4526,-.0014;1.8032,-.4852,-.0023;-2.1243,1.362,.0064;-2.99,-.8638,.0002;-3.2284,.515,.0055;2.8685,-1.406,.0142;2.0978,.8872,-.0184;-2.2628,2.8556,.012;-4.1104,-1.8621,-.009;4.1865,-.9678,.015;3.4275,1.3106,-.0171;4.4798,.3979,-.0004;.4675,-2.0379,-.0015;-4.2368,.9073,.009;2.6527,-2.4702,.0266;1.2936,1.6053,-.0314;-1.7683,3.2739,.8941;-1.7691,3.2804,-.8675;-3.3089,3.1652,.0137;-4.0766,-2.4522,-.9303;-4.0014,-2.559,.827;-5.0848,-1.3758,.0592;4.9881,-1.6986,.0282;3.6348,2.3756,-.0296;5.5083,.7404,.0006; 1.3678329 0.3214406 0.2611229 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= 408 RedAO= T EigKep= 1.61D-06 NBF= 408 NBsUse= 407 1.00D-06 EigRej= 8.96D-07 NBFU= 407 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= 421 421 421 421 421 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -629.594613160480 -629.594613160 1 6.267629491209e+02 -3.273806924464e+03 1.112250569484e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324254792 LenY= 11324075422 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. PT153.600S 2023-01-12T01:15:31.000 -14.34913 -14.31012 -14.30744 -10.28050 -10.22990 -10.22956 -10.22522 -10.17512 -10.17376 -10.17371 -10.16993 -10.16756 -10.16737 -10.16450 -10.16414 -1.01130 -0.93910 -0.89772 -0.85230 -0.80026 -0.75008 -0.74708 -0.73724 -0.70345 -0.65612 -0.62512 -0.60149 -0.58834 -0.54116 -0.53207 -0.50712 -0.48746 -0.47119 -0.46042 -0.44300 -0.43534 -0.42108 -0.42066 -0.41593 -0.41182 -0.40070 -0.39141 -0.37960 -0.37547 -0.36540 -0.34604 -0.33183 -0.31298 -0.30176 -0.27165 -0.25873 -0.25730 -0.21179 -0.04191 -0.02740 -0.01463 0.00360 0.01534 0.01626 0.02025 0.03031 0.03548 0.04090 0.04433 0.05068 0.05240 0.05928 0.06309 0.06923 0.07523 0.07673 0.07946 0.08248 0.09075 0.09624 0.10512 0.10934 0.11146 0.11608 0.12144 0.12864 0.13078 0.13252 0.13759 0.13909 0.14138 0.15324 0.15360 0.16247 0.16840 0.17409 0.17678 0.17722 0.17889 0.18350 0.19259 0.19330 0.19687 0.20189 0.20463 0.20789 0.21604 0.21687 0.21729 0.22253 0.22675 0.22867 0.23429 0.23579 0.24093 0.24212 0.24403 0.24827 0.25380 0.25570 0.26237 0.26571 0.26709 0.27461 0.27747 0.28170 0.28726 0.28987 0.29291 0.30204 0.31260 0.31642 0.32512 0.32952 0.33530 0.34275 0.34618 0.34900 0.35622 0.36323 0.37761 0.38802 0.39172 0.40547 0.41326 0.41555 0.43861 0.44413 0.45007 0.47619 0.48132 0.48610 0.49753 0.52921 0.53312 0.53764 0.54231 0.54817 0.55287 0.56678 0.57099 0.57362 0.57748 0.58235 0.59115 0.59606 0.60668 0.60789 0.61010 0.62214 0.62734 0.63715 0.64267 0.64728 0.64958 0.66536 0.67121 0.69301 0.69607 0.69805 0.71040 0.71140 0.71257 0.73124 0.74041 0.74401 0.75371 0.76151 0.77295 0.80132 0.81181 0.81369 0.82583 0.82953 0.84012 0.84860 0.86290 0.86935 0.87465 0.88343 0.89255 0.90531 0.90697 0.92005 0.93108 0.93339 0.93493 0.95966 0.97074 0.97869 0.98534 0.99784 1.00245 1.01298 1.02088 1.02700 1.03797 1.06020 1.07492 1.08243 1.08756 1.10571 1.11902 1.12082 1.13474 1.16004 1.16784 1.20484 1.20667 1.23850 1.24698 1.25730 1.32423 1.34293 1.37211 1.37267 1.38421 1.40213 1.41423 1.45916 1.46333 1.48458 1.49926 1.51102 1.51317 1.52382 1.53603 1.55526 1.56023 1.56244 1.56432 1.56805 1.57050 1.57504 1.59476 1.61559 1.62136 1.63083 1.64837 1.66047 1.66790 1.66991 1.69668 1.70021 1.72960 1.73553 1.74671 1.76111 1.78458 1.78601 1.79081 1.81583 1.82663 1.83402 1.83635 1.85386 1.87141 1.89654 1.92083 1.92797 1.93332 1.94772 1.95898 1.96651 1.97007 1.98362 2.00873 2.01001 2.02619 2.04553 2.06217 2.06667 2.07090 2.08448 2.15923 2.16478 2.17095 2.17785 2.21222 2.21564 2.23321 2.26193 2.29814 2.30712 2.33162 2.35350 2.35690 2.40000 2.40145 2.40714 2.42032 2.43781 2.44149 2.46018 2.47785 2.48827 2.51043 2.52545 2.52766 2.54592 2.56621 2.58067 2.60165 2.62323 2.63109 2.64102 2.64654 2.66742 2.67693 2.68723 2.70492 2.72818 2.73107 2.74748 2.75441 2.76795 2.77002 2.78242 2.78764 2.79344 2.79820 2.81112 2.83221 2.84474 2.85680 2.88043 2.90449 2.90988 2.91106 2.94481 2.95490 2.95823 2.98167 3.00618 3.01467 3.02768 3.06758 3.08048 3.11755 3.19817 3.21928 3.27739 3.29502 3.35023 3.37671 3.42705 3.45621 3.50990 3.52284 3.54356 3.56622 3.64909 3.69698 3.72051 3.79675 3.79824 3.82656 3.83903 3.90339 3.91272 3.93646 3.94034 3.95467 3.99145 4.02229 4.06009 4.16040 4.19568 4.25277 4.37696 4.44156 4.54887 4.77856 4.85539 4.94351 5.32964 5.34231 23.64290 23.76117 23.89304 23.92093 23.95832 23.96354 23.96899 24.02219 24.06664 24.10530 24.11090 24.19838 35.60701 35.70871 35.72593 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 N N N 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 -0.251166 -0.202107 -0.105056 -0.240516 -0.409928 0.747745 0.571209 -0.879714 -0.334976 0.723798 -0.520832 -0.435735 -0.414570 -0.596823 -0.007728 0.357737 0.156688 0.147629 0.192403 0.178278 0.177774 0.164661 0.177123 0.171992 0.164884 0.158169 0.155167 0.153892 -0.00000 -2.7106 0.0842 -0.0061 2.7119 -71.3329 -79.4665 -94.1945 -5.0323 0.0865 -0.0822 10.3318 2.1981 -12.5299 -5.0323 0.0865 -0.0822 -44.3716 5.6191 -0.1751 1.8862 -2.2911 0.1786 -15.5238 -0.7102 0.1107 -0.6160 -3931.7604 -1082.0605 -121.7086 -0.2899 1.6452 -39.7533 -1.2308 0.9021 0.6409 -829.4800 -834.4808 -214.2098 -0.2613 0.0559 5.8256 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-VELLON APULGAR 2023-01-12T00:00:00.000 0 Wavefunction pyrimethanil CONF1 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-629.5946132 RMSD=6.101e-09 Dipole=1.0663873,-0.0337563,-0.0053892 Quadrupole=7.67738,1.6336087,-9.3109887,-3.7458939,-0.0254007,-0.2212931 PG=C01 [X(C12H13N3)] 0 -0.4790504542 1.008039525 -0.0314395021 0 0.9007280758 -0.8965303941 0.0214971787 0 1.7775089017 1.3297241765 -0.0477287723 0 0.7694972171 0.4330655426 -0.0182746253 0 -1.7724975192 0.467024731 -0.0107375781 0 2.1542074108 -1.3814121768 0.0335567984 0 3.0208507795 0.8428901647 -0.0360056258 0 3.2586481059 -0.5353606097 0.0057111346 0 -2.8373639487 1.3884800866 -0.0152389715 0 -2.0678252124 -0.9052110119 0.0113625307 0 2.2920238796 -2.874356415 0.0790089509 0 4.141642969 1.8399715997 -0.0762565494 0 -4.1555339389 0.9512008853 0.0023052242 0 -3.3976149592 -1.3276152577 0.0289893892 0 -4.4494670786 -0.4142813822 0.0249094397 0 -0.4361397761 2.0183757392 -0.0568427968 0 4.2668837289 -0.9279987118 0.0161622604 0 -2.6210239676 2.4525548156 -0.0324338491 0 -1.2639700204 -1.6237765648 0.0148810054 0 1.8005381246 -3.2684045706 0.9739127912 0 1.7949448463 -3.3225169051 -0.7868647797 0 3.3380240086 -3.18439795 0.085244985 0 4.104719409 2.4049572677 -1.0130643209 0 4.0360226191 2.5593091543 0.7409793837 0 5.1160188772 1.3551861317 0.0014301856 0 -4.9567801529 1.6824925632 -0.0014080277 0 -3.6054226146 -2.3924862896 0.0461150612 0 -5.4781348071 -0.7560175281 0.0389121558 Gaussian 16 12-Jan-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(C12H13N3)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 186.14849999999996 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;1;2;3;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nN0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.479,1.008,-.0314;.9007,-.8965,.0215;1.7775,1.3297,-.0477;.7695,.4331,-.0183;-1.7725,.467,-.0107;2.1542,-1.3814,.0336;3.0209,.8429,-.036;3.2586,-.5354,.0057;-2.8374,1.3885,-.0152;-2.0678,-.9052,.0114;2.292,-2.8744,.079;4.1416,1.84,-.0763;-4.1555,.9512,.0023;-3.3976,-1.3276,.029;-4.4495,-.4143,.0249;-.4361,2.0184,-.0568;4.2669,-.928,.0162;-2.621,2.4526,-.0324;-1.264,-1.6238,.0149;1.8005,-3.2684,.9739;1.7949,-3.3225,-.7869;3.338,-3.1844,.0852;4.1047,2.405,-1.0131;4.036,2.5593,.741;5.116,1.3552,.0014;-4.9568,1.6825,-.0014;-3.6054,-2.3925,.0461;-5.4781,-.756,.0389; oldchk=/home/apulgar/almacen/pesticidas/D/pyrimethanil/gaussian/octanol/CONF1/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum pyrimethanil CONF1 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 14 14 14 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 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 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 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 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 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 423 A 408 A 408 644 423 53 53 905.2234692338 28 28 28 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 -0.0203405017 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.352441 0.000000 2.279431 2.393689 0.000000 1.374642 1.336648 1.349426 0.000000 1.402188 3.001076 3.653514 2.542233 0.000000 3.556368 1.344048 2.738388 2.283076 4.340241 0.000000 3.503798 2.742957 1.335307 2.288419 4.808129 2.388186 0.000000 4.043990 2.385473 2.382262 2.671010 5.130056 1.391534 1.399237 0.000000 2.388857 4.381319 4.615361 3.731256 1.408205 5.708806 5.883603 6.392415 0.000000 2.487281 2.968583 4.448036 3.137238 1.403830 4.248861 5.380774 5.339301 2.419487 0.000000 4.771169 2.418844 4.237344 3.642333 5.262434 1.499981 3.789768 2.531923 6.670178 4.784391 0.000000 4.695203 4.242821 2.418739 3.654328 6.071765 3.786723 1.500655 2.535469 6.993862 6.789786 5.066566 0.000000 3.677078 5.383332 5.945316 4.952254 2.431761 6.727176 7.177304 7.561744 1.388918 2.793721 7.497451 8.345012 0.000000 3.738576 4.319912 5.818010 4.524053 2.421429 5.552085 6.775841 6.703286 2.773628 1.395377 5.896346 8.178331 2.401699 0.000000 4.217864 5.371886 6.466998 5.287480 2.818535 6.674124 7.575608 7.709090 2.418768 2.431751 7.176531 8.882514 1.396943 1.393050 0.000000 1.011566 3.207808 2.318311 1.992048 2.048089 4.275117 3.651436 4.491875 2.482816 3.348792 5.603585 4.581299 3.869916 4.469156 4.693751 0.000000 5.125856 3.366307 3.361307 3.753051 6.198463 2.160853 2.165956 1.082041 7.472442 6.334752 2.773505 2.772343 8.629525 7.674920 8.731481 5.550215 0.000000 2.583539 4.860249 4.539612 3.946412 2.159351 6.124254 5.867008 6.595425 1.085981 3.403313 7.247513 6.790497 2.147089 3.859605 3.400771 2.227740 7.672925 0.000000 2.746762 2.283604 4.240010 2.892523 2.151908 3.426810 4.944363 4.651753 3.398553 1.078208 3.770034 6.420787 3.871926 2.154147 3.407399 3.735736 5.574446 4.296546 0.000000 4.949266 2.709712 4.710315 3.968421 5.262086 2.137777 4.405887 3.245463 6.646438 4.634158 1.094388 5.716567 7.363687 5.628529 6.936079 5.832258 3.532371 7.300159 3.607735 0.000000 4.949287 2.708963 4.710623 3.968208 5.262095 2.137767 4.406501 3.246359 6.651856 4.626178 1.094382 5.715177 7.368558 5.622093 6.936101 5.834021 3.533985 7.308994 3.589634 1.761618 0.000000 5.670997 3.343473 4.778095 4.437802 6.281682 2.157510 4.041578 2.651419 7.684837 5.867142 1.091000 5.090793 8.559408 6.987105 8.265725 6.429102 2.441084 8.203617 4.859922 1.777822 1.777849 0.000000 4.891412 4.715474 2.739326 4.000209 6.269124 4.385944 2.137632 3.224781 7.086706 7.078628 5.687675 1.094615 8.448442 8.444110 9.066400 4.656523 3.492019 6.797023 6.790449 6.437730 6.179821 5.747608 0.000000 4.836213 4.721287 2.689763 3.970840 6.219456 4.423908 2.140181 3.274433 7.013284 7.056359 5.744951 1.093836 8.380528 8.418674 9.019896 4.574862 3.569310 6.702674 6.790828 6.246110 6.477084 5.823003 1.762161 0.000000 5.605925 4.779049 3.338969 4.443303 6.945548 4.032658 2.157215 2.650285 7.953470 7.531076 5.086256 1.091082 9.280350 8.926374 9.727800 5.591930 2.436017 7.814550 7.041211 5.771978 5.790669 4.876076 1.775935 1.778549 0.000000 4.528339 6.400179 6.743682 5.861024 3.408387 7.743054 8.021766 8.509535 2.139757 3.878458 8.562505 9.100094 1.084803 3.390084 2.157434 4.533440 9.585977 2.459617 4.956665 8.433504 8.441140 9.617583 9.146375 9.065895 10.078116 0.000000 4.619934 4.748040 6.545197 5.208437 3.397006 5.847715 7.374409 7.110978 3.858677 2.139486 5.917192 8.828686 3.388921 1.085093 2.150850 5.432371 8.007423 4.944657 2.464608 5.554498 5.542813 6.988570 9.142408 9.132075 9.492660 4.293469 0.000000 5.301669 6.380434 7.549980 6.360039 3.902569 7.657924 8.648403 8.739632 3.402275 3.413683 8.053840 9.964565 2.159909 2.157634 1.084037 5.755705 9.746563 4.296872 4.302647 7.756636 7.756708 9.144607 10.145418 10.099677 10.802531 2.493946 2.486993 0.000000 C12H13N3 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 0 186.14849999999996 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;1;2;3;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nN0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.51,-1.0272,-.0036;-.8706,.8775,.0028;-1.7465,-1.3502,-.0029;-.7388,-.4526,-.0014;1.8032,-.4852,-.0023;-2.1243,1.362,.0064;-2.99,-.8638,.0002;-3.2284,.515,.0055;2.8685,-1.406,.0142;2.0978,.8872,-.0184;-2.2628,2.8556,.012;-4.1104,-1.8621,-.009;4.1865,-.9678,.015;3.4275,1.3106,-.0171;4.4798,.3979,-.0004;.4675,-2.0379,-.0015;-4.2368,.9073,.009;2.6527,-2.4702,.0266;1.2936,1.6053,-.0314;-1.7683,3.2739,.8941;-1.7691,3.2804,-.8675;-3.3089,3.1652,.0137;-4.0766,-2.4522,-.9303;-4.0014,-2.559,.827;-5.0848,-1.3758,.0592;4.9881,-1.6986,.0282;3.6348,2.3756,-.0296;5.5083,.7404,.0006; 1.3678329 0.3214406 0.2611229 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= 408 RedAO= T EigKep= 1.61D-06 NBF= 408 NBsUse= 407 1.00D-06 EigRej= 8.96D-07 NBFU= 407 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= 421 421 421 421 421 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -629.594613160479 -629.594613160 1 6.267629491209e+02 -3.273806924464e+03 1.112250569484e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324254792 LenY= 11324075422 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 3.9469 314.13 0.0375 0.000 53 54 0.70154 -629.449566673 2 Singlet-A 4.4642 277.73 0.8147 0.000 53 55 0.69748 3 Singlet-A 4.5567 272.09 0.0058 0.000 52 54 0.69882 4 Singlet-A 4.6334 267.59 0.0515 0.000 51 55 -0.20508 53 56 0.66370 5 Singlet-A 5.1193 242.19 0.0001 0.000 52 55 0.68182 52 59 0.15226 6 Singlet-A 5.1380 241.31 0.0001 0.000 53 57 0.68381 53 58 0.11165 7 Singlet-A 5.3736 230.73 0.0597 0.000 51 54 0.69733 8 Singlet-A 5.5453 223.59 0.0000 0.000 53 57 -0.10741 53 58 0.68635 9 Singlet-A 5.5942 221.63 0.1289 0.000 49 55 0.19522 50 54 0.66267 10 Singlet-A 5.6402 219.82 0.0117 0.000 50 55 -0.11373 50 56 -0.12947 51 55 -0.36483 51 56 -0.17504 53 56 -0.13411 53 59 0.51804 PT6766.600S 2023-01-12T01:30:16.000 -14.34913 -14.31012 -14.30744 -10.28050 -10.22990 -10.22956 -10.22522 -10.17512 -10.17376 -10.17371 -10.16993 -10.16756 -10.16737 -10.16450 -10.16414 -1.01130 -0.93910 -0.89772 -0.85230 -0.80026 -0.75008 -0.74708 -0.73724 -0.70345 -0.65612 -0.62512 -0.60149 -0.58834 -0.54116 -0.53207 -0.50712 -0.48746 -0.47119 -0.46042 -0.44300 -0.43534 -0.42108 -0.42066 -0.41593 -0.41182 -0.40070 -0.39141 -0.37960 -0.37547 -0.36540 -0.34604 -0.33183 -0.31298 -0.30176 -0.27165 -0.25873 -0.25730 -0.21179 -0.04191 -0.02740 -0.01463 0.00360 0.01534 0.01626 0.02025 0.03031 0.03548 0.04090 0.04433 0.05068 0.05240 0.05928 0.06309 0.06923 0.07523 0.07673 0.07946 0.08248 0.09075 0.09624 0.10512 0.10934 0.11146 0.11608 0.12144 0.12864 0.13078 0.13252 0.13759 0.13909 0.14138 0.15324 0.15360 0.16247 0.16840 0.17409 0.17678 0.17722 0.17889 0.18350 0.19259 0.19330 0.19687 0.20189 0.20463 0.20789 0.21604 0.21687 0.21729 0.22253 0.22675 0.22867 0.23429 0.23579 0.24093 0.24212 0.24403 0.24827 0.25380 0.25570 0.26237 0.26571 0.26709 0.27461 0.27747 0.28170 0.28726 0.28987 0.29291 0.30204 0.31260 0.31642 0.32512 0.32952 0.33530 0.34275 0.34618 0.34900 0.35622 0.36323 0.37761 0.38802 0.39172 0.40547 0.41326 0.41555 0.43861 0.44413 0.45007 0.47619 0.48132 0.48610 0.49753 0.52921 0.53312 0.53764 0.54231 0.54817 0.55287 0.56678 0.57099 0.57362 0.57748 0.58235 0.59115 0.59606 0.60668 0.60789 0.61010 0.62214 0.62734 0.63715 0.64267 0.64728 0.64958 0.66536 0.67121 0.69301 0.69607 0.69805 0.71040 0.71140 0.71257 0.73124 0.74041 0.74401 0.75371 0.76151 0.77295 0.80132 0.81181 0.81369 0.82583 0.82953 0.84012 0.84860 0.86290 0.86935 0.87465 0.88343 0.89255 0.90531 0.90697 0.92005 0.93108 0.93339 0.93493 0.95966 0.97074 0.97869 0.98534 0.99784 1.00245 1.01298 1.02088 1.02700 1.03797 1.06020 1.07492 1.08243 1.08756 1.10571 1.11902 1.12082 1.13474 1.16004 1.16784 1.20484 1.20667 1.23850 1.24698 1.25730 1.32423 1.34293 1.37211 1.37267 1.38421 1.40213 1.41423 1.45916 1.46333 1.48458 1.49926 1.51102 1.51317 1.52382 1.53603 1.55526 1.56023 1.56244 1.56432 1.56805 1.57050 1.57504 1.59476 1.61559 1.62136 1.63083 1.64837 1.66047 1.66790 1.66991 1.69668 1.70021 1.72960 1.73553 1.74671 1.76111 1.78458 1.78601 1.79081 1.81583 1.82663 1.83402 1.83635 1.85386 1.87141 1.89654 1.92083 1.92797 1.93332 1.94772 1.95898 1.96651 1.97007 1.98362 2.00873 2.01001 2.02619 2.04553 2.06217 2.06667 2.07090 2.08448 2.15923 2.16478 2.17095 2.17785 2.21222 2.21564 2.23321 2.26193 2.29814 2.30712 2.33162 2.35350 2.35690 2.40000 2.40145 2.40714 2.42032 2.43781 2.44149 2.46018 2.47785 2.48827 2.51043 2.52545 2.52766 2.54592 2.56621 2.58067 2.60165 2.62323 2.63109 2.64102 2.64654 2.66742 2.67693 2.68723 2.70492 2.72818 2.73107 2.74748 2.75441 2.76795 2.77002 2.78242 2.78764 2.79344 2.79820 2.81112 2.83221 2.84474 2.85680 2.88043 2.90449 2.90988 2.91106 2.94481 2.95490 2.95823 2.98167 3.00618 3.01467 3.02768 3.06758 3.08048 3.11755 3.19817 3.21928 3.27739 3.29502 3.35023 3.37671 3.42705 3.45621 3.50990 3.52284 3.54356 3.56622 3.64909 3.69698 3.72051 3.79675 3.79824 3.82656 3.83903 3.90339 3.91272 3.93646 3.94034 3.95467 3.99145 4.02229 4.06009 4.16040 4.19568 4.25277 4.37696 4.44156 4.54887 4.77856 4.85539 4.94351 5.32964 5.34231 23.64290 23.76117 23.89304 23.92093 23.95832 23.96354 23.96899 24.02219 24.06664 24.10530 24.11090 24.19838 35.60701 35.70871 35.72593 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 N N N 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 -0.251166 -0.202107 -0.105056 -0.240516 -0.409928 0.747745 0.571209 -0.879714 -0.334976 0.723798 -0.520832 -0.435735 -0.414570 -0.596823 -0.007728 0.357737 0.156688 0.147629 0.192403 0.178278 0.177774 0.164661 0.177123 0.171992 0.164884 0.158169 0.155167 0.153892 -0.00000 -2.7106 0.0842 -0.0061 2.7119 -71.3329 -79.4665 -94.1945 -5.0323 0.0865 -0.0822 10.3318 2.1981 -12.5299 -5.0323 0.0865 -0.0822 -44.3716 5.6191 -0.1751 1.8862 -2.2911 0.1786 -15.5238 -0.7102 0.1107 -0.6160 -3931.7604 -1082.0605 -121.7086 -0.2899 1.6452 -39.7533 -1.2308 0.9021 0.6409 -829.4800 -834.4808 -214.2098 -0.2613 0.0559 5.8256 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-VELLON APULGAR 2023-01-12T00:00:00.000 0 Electronicspectrum pyrimethanil CONF1 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-629.5946132 RMSD=6.304e-09 PG=C01 [X(C12H13N3)] 0 -0.4790504542 1.008039525 -0.0314395021 0 0.9007280758 -0.8965303941 0.0214971787 0 1.7775089017 1.3297241765 -0.0477287723 0 0.7694972171 0.4330655426 -0.0182746253 0 -1.7724975192 0.467024731 -0.0107375781 0 2.1542074108 -1.3814121768 0.0335567984 0 3.0208507795 0.8428901647 -0.0360056258 0 3.2586481059 -0.5353606097 0.0057111346 0 -2.8373639487 1.3884800866 -0.0152389715 0 -2.0678252124 -0.9052110119 0.0113625307 0 2.2920238796 -2.874356415 0.0790089509 0 4.141642969 1.8399715997 -0.0762565494 0 -4.1555339389 0.9512008853 0.0023052242 0 -3.3976149592 -1.3276152577 0.0289893892 0 -4.4494670786 -0.4142813822 0.0249094397 0 -0.4361397761 2.0183757392 -0.0568427968 0 4.2668837289 -0.9279987118 0.0161622604 0 -2.6210239676 2.4525548156 -0.0324338491 0 -1.2639700204 -1.6237765648 0.0148810054 0 1.8005381246 -3.2684045706 0.9739127912 0 1.7949448463 -3.3225169051 -0.7868647797 0 3.3380240086 -3.18439795 0.085244985 0 4.104719409 2.4049572677 -1.0130643209 0 4.0360226191 2.5593091543 0.7409793837 0 5.1160188772 1.3551861317 0.0014301856 0 -4.9567801529 1.6824925632 -0.0014080277 0 -3.6054226146 -2.3924862896 0.0461150612 0 -5.4781348071 -0.7560175281 0.0389121558 Gaussian 16 12-Jan-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(C12H13N3)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 186.14849999999996 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;1;2;3;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nN0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.479,1.008,-.0314;.9007,-.8965,.0215;1.7775,1.3297,-.0477;.7695,.4331,-.0183;-1.7725,.467,-.0107;2.1542,-1.3814,.0336;3.0209,.8429,-.036;3.2586,-.5354,.0057;-2.8374,1.3885,-.0152;-2.0678,-.9052,.0114;2.292,-2.8744,.079;4.1416,1.84,-.0763;-4.1555,.9512,.0023;-3.3976,-1.3276,.029;-4.4495,-.4143,.0249;-.4361,2.0184,-.0568;4.2669,-.928,.0162;-2.621,2.4526,-.0324;-1.264,-1.6238,.0149;1.8005,-3.2684,.9739;1.7949,-3.3225,-.7869;3.338,-3.1844,.0852;4.1047,2.405,-1.0131;4.036,2.5593,.741;5.116,1.3552,.0014;-4.9568,1.6825,-.0014;-3.6054,-2.3925,.0461;-5.4781,-.756,.0389; oldchk=/home/apulgar/almacen/pesticidas/D/pyrimethanil/gaussian/octanol/CONF1/o #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point pyrimethanil CONF1 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 14 14 14 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 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 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 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 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 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 792 A 702 A 702 1013 792 53 53 905.2234692338 28 28 28 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 -0.0203405017 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.352441 0.000000 2.279431 2.393689 0.000000 1.374642 1.336648 1.349426 0.000000 1.402188 3.001076 3.653514 2.542233 0.000000 3.556368 1.344048 2.738388 2.283076 4.340241 0.000000 3.503798 2.742957 1.335307 2.288419 4.808129 2.388186 0.000000 4.043990 2.385473 2.382262 2.671010 5.130056 1.391534 1.399237 0.000000 2.388857 4.381319 4.615361 3.731256 1.408205 5.708806 5.883603 6.392415 0.000000 2.487281 2.968583 4.448036 3.137238 1.403830 4.248861 5.380774 5.339301 2.419487 0.000000 4.771169 2.418844 4.237344 3.642333 5.262434 1.499981 3.789768 2.531923 6.670178 4.784391 0.000000 4.695203 4.242821 2.418739 3.654328 6.071765 3.786723 1.500655 2.535469 6.993862 6.789786 5.066566 0.000000 3.677078 5.383332 5.945316 4.952254 2.431761 6.727176 7.177304 7.561744 1.388918 2.793721 7.497451 8.345012 0.000000 3.738576 4.319912 5.818010 4.524053 2.421429 5.552085 6.775841 6.703286 2.773628 1.395377 5.896346 8.178331 2.401699 0.000000 4.217864 5.371886 6.466998 5.287480 2.818535 6.674124 7.575608 7.709090 2.418768 2.431751 7.176531 8.882514 1.396943 1.393050 0.000000 1.011566 3.207808 2.318311 1.992048 2.048089 4.275117 3.651436 4.491875 2.482816 3.348792 5.603585 4.581299 3.869916 4.469156 4.693751 0.000000 5.125856 3.366307 3.361307 3.753051 6.198463 2.160853 2.165956 1.082041 7.472442 6.334752 2.773505 2.772343 8.629525 7.674920 8.731481 5.550215 0.000000 2.583539 4.860249 4.539612 3.946412 2.159351 6.124254 5.867008 6.595425 1.085981 3.403313 7.247513 6.790497 2.147089 3.859605 3.400771 2.227740 7.672925 0.000000 2.746762 2.283604 4.240010 2.892523 2.151908 3.426810 4.944363 4.651753 3.398553 1.078208 3.770034 6.420787 3.871926 2.154147 3.407399 3.735736 5.574446 4.296546 0.000000 4.949266 2.709712 4.710315 3.968421 5.262086 2.137777 4.405887 3.245463 6.646438 4.634158 1.094388 5.716567 7.363687 5.628529 6.936079 5.832258 3.532371 7.300159 3.607735 0.000000 4.949287 2.708963 4.710623 3.968208 5.262095 2.137767 4.406501 3.246359 6.651856 4.626178 1.094382 5.715177 7.368558 5.622093 6.936101 5.834021 3.533985 7.308994 3.589634 1.761618 0.000000 5.670997 3.343473 4.778095 4.437802 6.281682 2.157510 4.041578 2.651419 7.684837 5.867142 1.091000 5.090793 8.559408 6.987105 8.265725 6.429102 2.441084 8.203617 4.859922 1.777822 1.777849 0.000000 4.891412 4.715474 2.739326 4.000209 6.269124 4.385944 2.137632 3.224781 7.086706 7.078628 5.687675 1.094615 8.448442 8.444110 9.066400 4.656523 3.492019 6.797023 6.790449 6.437730 6.179821 5.747608 0.000000 4.836213 4.721287 2.689763 3.970840 6.219456 4.423908 2.140181 3.274433 7.013284 7.056359 5.744951 1.093836 8.380528 8.418674 9.019896 4.574862 3.569310 6.702674 6.790828 6.246110 6.477084 5.823003 1.762161 0.000000 5.605925 4.779049 3.338969 4.443303 6.945548 4.032658 2.157215 2.650285 7.953470 7.531076 5.086256 1.091082 9.280350 8.926374 9.727800 5.591930 2.436017 7.814550 7.041211 5.771978 5.790669 4.876076 1.775935 1.778549 0.000000 4.528339 6.400179 6.743682 5.861024 3.408387 7.743054 8.021766 8.509535 2.139757 3.878458 8.562505 9.100094 1.084803 3.390084 2.157434 4.533440 9.585977 2.459617 4.956665 8.433504 8.441140 9.617583 9.146375 9.065895 10.078116 0.000000 4.619934 4.748040 6.545197 5.208437 3.397006 5.847715 7.374409 7.110978 3.858677 2.139486 5.917192 8.828686 3.388921 1.085093 2.150850 5.432371 8.007423 4.944657 2.464608 5.554498 5.542813 6.988570 9.142408 9.132075 9.492660 4.293469 0.000000 5.301669 6.380434 7.549980 6.360039 3.902569 7.657924 8.648403 8.739632 3.402275 3.413683 8.053840 9.964565 2.159909 2.157634 1.084037 5.755705 9.746563 4.296872 4.302647 7.756636 7.756708 9.144607 10.145418 10.099677 10.802531 2.493946 2.486993 0.000000 C12H13N3 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 0 186.14849999999996 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;1;2;3;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nN0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.51,-1.0272,-.0036;-.8706,.8775,.0028;-1.7465,-1.3502,-.0029;-.7388,-.4526,-.0014;1.8032,-.4852,-.0023;-2.1243,1.362,.0064;-2.99,-.8638,.0002;-3.2284,.515,.0055;2.8685,-1.406,.0142;2.0978,.8872,-.0184;-2.2628,2.8556,.012;-4.1104,-1.8621,-.009;4.1865,-.9678,.015;3.4275,1.3106,-.0171;4.4798,.3979,-.0004;.4675,-2.0379,-.0015;-4.2368,.9073,.009;2.6527,-2.4702,.0266;1.2936,1.6053,-.0314;-1.7683,3.2739,.8941;-1.7691,3.2804,-.8675;-3.3089,3.1652,.0137;-4.0766,-2.4522,-.9303;-4.0014,-2.559,.827;-5.0848,-1.3758,.0592;4.9881,-1.6986,.0282;3.6348,2.3756,-.0296;5.5083,.7404,.0006; 1.3678329 0.3214406 0.2611229 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= 702 RedAO= T EigKep= 1.18D-06 NBF= 702 NBsUse= 701 1.00D-06 EigRej= 6.66D-07 NBFU= 701 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 781 781 781 781 781 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -629.598565791412 -629.638376662115 -0.039810870703 -629.638413381041 -0.000036718925 -629.638536783133 -0.000123402092 -629.638539711881 -0.000002928748 -629.638540643718 -0.000000931838 -629.638540671812 -0.000000028094 -629.638540679975 -0.000000008163 -629.638540680191 -0.000000000216 -629.638540680208 -0.000000000017 -629.638540680 10 6.265739891982e+02 -3.273844474648e+03 1.112433152070e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323352604 LenY= 11322724548 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. PT4366S 2023-01-12T01:39:44.000 -14.34772 -14.30843 -14.30568 -10.27770 -10.22791 -10.22749 -10.22350 -10.17381 -10.17246 -10.17240 -10.16784 -10.16624 -10.16607 -10.16306 -10.16269 -1.00804 -0.93652 -0.89467 -0.85044 -0.79808 -0.74862 -0.74550 -0.73567 -0.70200 -0.65397 -0.62334 -0.59980 -0.58664 -0.53941 -0.53003 -0.50529 -0.48609 -0.46955 -0.45975 -0.44148 -0.43408 -0.42027 -0.41987 -0.41566 -0.41071 -0.39942 -0.39052 -0.37940 -0.37449 -0.36420 -0.34490 -0.33165 -0.31193 -0.30097 -0.27099 -0.25859 -0.25641 -0.21153 -0.04160 -0.02719 -0.01510 0.00213 0.01371 0.01616 0.01903 0.02874 0.03367 0.03951 0.04290 0.04881 0.05068 0.05749 0.06197 0.06769 0.07346 0.07509 0.07829 0.08151 0.08977 0.09455 0.10461 0.10771 0.10938 0.11517 0.11926 0.12684 0.12880 0.13179 0.13607 0.13628 0.13925 0.14968 0.15215 0.15930 0.16391 0.16924 0.17183 0.17385 0.17499 0.18033 0.18713 0.18967 0.19229 0.19492 0.19817 0.19997 0.20882 0.21116 0.21403 0.21494 0.21933 0.22105 0.22601 0.22803 0.23365 0.23507 0.23562 0.24091 0.24713 0.25190 0.25357 0.25606 0.25875 0.26413 0.26696 0.27014 0.27172 0.27600 0.28162 0.29224 0.30094 0.30292 0.31331 0.31770 0.32270 0.32323 0.33036 0.33146 0.33221 0.33522 0.33637 0.34222 0.34803 0.35042 0.35473 0.36519 0.37218 0.37800 0.38314 0.39371 0.40605 0.41203 0.42175 0.42388 0.42819 0.43322 0.43965 0.44279 0.44554 0.45652 0.45824 0.46185 0.46996 0.48198 0.49200 0.49482 0.49628 0.50441 0.51338 0.51995 0.52620 0.52838 0.53350 0.54121 0.55082 0.55109 0.55441 0.55798 0.56363 0.56618 0.57652 0.58053 0.58341 0.58622 0.59022 0.59283 0.60095 0.60290 0.61310 0.61662 0.61775 0.62014 0.63021 0.63462 0.63540 0.63625 0.64385 0.65143 0.65425 0.65805 0.66622 0.66707 0.67767 0.68385 0.68645 0.68838 0.69258 0.69938 0.70825 0.70926 0.71842 0.72395 0.72579 0.72982 0.73681 0.74194 0.74536 0.75350 0.75649 0.75886 0.76996 0.77518 0.78340 0.78480 0.79257 0.79662 0.79723 0.82443 0.82642 0.83681 0.84107 0.84155 0.85256 0.88348 0.89032 0.89130 0.90240 0.90274 0.90731 0.91308 0.92132 0.94110 0.95329 0.95744 0.96367 0.96641 0.97557 0.97918 0.99283 1.00530 1.01272 1.02006 1.03037 1.03407 1.04897 1.05487 1.05659 1.06886 1.07652 1.09061 1.09864 1.10725 1.11424 1.12353 1.12720 1.13649 1.14186 1.14667 1.15386 1.15814 1.17048 1.17973 1.18266 1.18545 1.18781 1.19340 1.20029 1.20594 1.21144 1.22498 1.24971 1.24996 1.25399 1.25645 1.26004 1.26648 1.27186 1.27479 1.27910 1.29156 1.29377 1.29795 1.30256 1.30945 1.32176 1.32314 1.33456 1.33813 1.33926 1.35762 1.36826 1.37639 1.38108 1.38613 1.39178 1.39978 1.40121 1.40836 1.41622 1.43262 1.43325 1.44257 1.45111 1.46398 1.46990 1.47180 1.48173 1.48868 1.50261 1.50688 1.51231 1.51403 1.53465 1.53715 1.54783 1.55242 1.55936 1.56370 1.58108 1.59491 1.60892 1.61406 1.62881 1.63500 1.65342 1.66296 1.66513 1.67835 1.70173 1.71447 1.72429 1.73199 1.74330 1.76163 1.78410 1.80801 1.82351 1.82356 1.83974 1.85971 1.87158 1.88299 1.89148 1.89801 1.91911 1.92040 1.93344 1.94218 1.94937 1.96849 1.98227 1.99286 2.01375 2.01591 2.02494 2.02738 2.03236 2.04536 2.06118 2.07762 2.07974 2.09951 2.10675 2.11566 2.13460 2.14776 2.16838 2.17484 2.18711 2.20547 2.22211 2.26205 2.30170 2.32420 2.35434 2.36234 2.37565 2.38288 2.39386 2.39720 2.42683 2.44873 2.47043 2.47602 2.48386 2.50279 2.53459 2.55399 2.55923 2.57105 2.59654 2.60987 2.61625 2.62291 2.64800 2.69533 2.69823 2.70530 2.74489 2.76058 2.76285 2.77182 2.77812 2.79241 2.79522 2.79964 2.80970 2.81082 2.81988 2.82259 2.83234 2.83961 2.85012 2.86286 2.87445 2.88103 2.88648 2.89071 2.90039 2.90138 2.90953 2.92114 2.92646 2.92922 2.93368 2.94998 2.95126 2.95615 2.98446 3.00067 3.01124 3.01418 3.05212 3.05878 3.07116 3.08115 3.08979 3.09900 3.10910 3.13799 3.17103 3.17530 3.19026 3.20059 3.20929 3.22287 3.23549 3.24205 3.25096 3.25729 3.26217 3.28266 3.28681 3.30542 3.31041 3.31713 3.33460 3.34308 3.34615 3.35752 3.38695 3.39215 3.40558 3.40939 3.41817 3.42973 3.43755 3.46112 3.46367 3.47671 3.48021 3.50095 3.50823 3.52515 3.53093 3.53669 3.54475 3.59085 3.61655 3.62005 3.62680 3.64461 3.65387 3.66273 3.67561 3.67759 3.69683 3.70432 3.70727 3.72762 3.76005 3.78192 3.79183 3.79806 3.81972 3.82391 3.85135 3.87747 3.89058 3.90785 3.91184 3.94506 3.96613 3.97206 3.99618 4.01555 4.01871 4.05311 4.06171 4.08086 4.10092 4.12532 4.14825 4.15601 4.16785 4.17620 4.19028 4.19406 4.23211 4.24535 4.25414 4.25860 4.26947 4.27862 4.28316 4.28523 4.30506 4.31049 4.31860 4.32096 4.33303 4.33800 4.35590 4.36313 4.37196 4.37901 4.38024 4.38966 4.39365 4.41325 4.44629 4.45302 4.46349 4.47344 4.48552 4.49000 4.51385 4.51878 4.53000 4.54768 4.55664 4.56239 4.57479 4.58473 4.58929 4.61827 4.62998 4.65334 4.69408 4.70182 4.70665 4.75412 4.75943 4.77071 4.79285 4.81749 4.84149 4.86847 4.88532 4.89734 4.92525 4.93157 4.97870 5.03535 5.03940 5.09018 5.11572 5.19846 5.25886 5.31190 5.32327 5.35018 5.40162 5.41348 5.53481 5.59290 5.69028 5.76015 5.76563 5.77727 5.77933 5.84790 5.88825 5.92061 5.95507 5.97420 5.99880 6.00712 6.06443 6.15471 6.20874 6.25358 6.37745 6.66171 6.75993 7.01912 7.08395 7.08959 7.10919 7.13008 7.14297 7.15765 7.16421 7.22329 7.23835 7.24825 7.31715 7.32086 7.33303 7.34919 7.35102 7.36678 7.37075 7.38599 7.41347 7.42665 7.42967 7.43618 7.44957 7.45066 7.49353 7.51599 7.54291 7.55181 7.60931 7.62697 7.64521 7.65444 7.69374 7.79281 7.84997 7.86502 7.88444 7.91886 7.93762 7.93922 7.96464 7.98572 8.01231 8.05444 8.06840 8.07144 8.08493 8.13234 8.24973 8.28719 8.30154 8.32259 8.36531 8.45121 8.47337 8.49308 8.58513 8.62775 8.65286 9.38299 10.34041 10.38765 10.42703 10.52066 10.59387 10.62443 10.72842 10.73249 10.83609 10.99509 11.14897 11.25915 11.40044 11.54728 11.71488 24.01830 24.37493 24.43348 24.61163 24.93692 24.99511 25.18050 25.18805 25.35933 25.41738 25.56922 25.79194 36.16463 36.31130 36.37308 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 N N N 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 -0.861255 -1.080173 -1.086480 1.318351 0.283580 0.833939 0.687136 -0.902389 -0.497560 0.086346 -0.259236 -0.267619 -0.141605 -0.054184 -0.272032 0.286010 0.136870 0.141983 0.231664 0.173327 0.173041 0.142499 0.169371 0.165694 0.144108 0.149772 0.145947 0.152896 -0.00000 -2.6998 0.0537 -0.0050 2.7003 -71.7873 -79.4929 -93.8096 -4.9773 0.0833 -0.0806 9.9093 2.2037 -12.1130 -4.9773 0.0833 -0.0806 -45.6889 5.3452 -0.1709 1.4305 -2.4817 0.1899 -15.3294 -0.7722 0.1134 -0.5893 -3946.8041 -1083.8145 -120.9801 -0.5182 1.5598 -39.3030 -1.2045 0.8807 0.6317 -831.7013 -831.4067 -213.6985 -0.3018 0.0367 5.5644 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-VELLON APULGAR 2023-01-12T00:00:00.000 0 Single Point pyrimethanil CONF1 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-629.6385407 RMSD=5.718e-09 Dipole=1.0621495,-0.0217569,-0.0053014 Quadrupole=7.3633658,1.6378743,-9.0012401,-3.7047608,-0.0218738,-0.2144057 PG=C01 [X(C12H13N3)] 0 -0.4790504542 1.008039525 -0.0314395021 0 0.9007280758 -0.8965303941 0.0214971787 0 1.7775089017 1.3297241765 -0.0477287723 0 0.7694972171 0.4330655426 -0.0182746253 0 -1.7724975192 0.467024731 -0.0107375781 0 2.1542074108 -1.3814121768 0.0335567984 0 3.0208507795 0.8428901647 -0.0360056258 0 3.2586481059 -0.5353606097 0.0057111346 0 -2.8373639487 1.3884800866 -0.0152389715 0 -2.0678252124 -0.9052110119 0.0113625307 0 2.2920238796 -2.874356415 0.0790089509 0 4.141642969 1.8399715997 -0.0762565494 0 -4.1555339389 0.9512008853 0.0023052242 0 -3.3976149592 -1.3276152577 0.0289893892 0 -4.4494670786 -0.4142813822 0.0249094397 0 -0.4361397761 2.0183757392 -0.0568427968 0 4.2668837289 -0.9279987118 0.0161622604 0 -2.6210239676 2.4525548156 -0.0324338491 0 -1.2639700204 -1.6237765648 0.0148810054 0 1.8005381246 -3.2684045706 0.9739127912 0 1.7949448463 -3.3225169051 -0.7868647797 0 3.3380240086 -3.18439795 0.085244985 0 4.104719409 2.4049572677 -1.0130643209 0 4.0360226191 2.5593091543 0.7409793837 0 5.1160188772 1.3551861317 0.0014301856 0 -4.9567801529 1.6824925632 -0.0014080277 0 -3.6054226146 -2.3924862896 0.0461150612 0 -5.4781348071 -0.7560175281 0.0389121558