Gaussian 16 GINC-ESTREMERA APULGAR Optimization pyrimethanil CONF4 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:-.6894,-.8894,-.0081;1.4294,-1.6856,-.0043;1.0534,.6543,-.002;.6439,-.6055,-.0048;-1.8137,-.0731,-.0037;2.7376,-1.4783,.0005;2.368,.8651,.0027;3.2655,-.19,.0044;-3.0542,-.7249,.0037;-1.7959,1.3244,-.0067;3.6168,-2.6846,.003;2.8186,2.2879,.0047;-4.2356,-.0066,.0082;-2.9919,2.0303,-.0019;-4.2171,1.3826,.0056;-.8802,-1.8809,-.0086;4.3331,-.0216,.0084;-3.0878,-1.8088,.0061;-.8598,1.8578,-.0124;3.4249,-3.2954,.8866;3.4127,-3.3092,-.8679;4.6715,-2.4163,-.0059;3.9036,2.3705,.0198;2.4459,2.8067,-.88;2.4202,2.8132,.8742;-5.1776,-.5404,.0139;-2.9537,3.1127,-.0043;-5.1403,1.9468,.0092; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4708854/Gau-5325.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4708854/" chk=/home/apulgar/almacen/pesticidas/D/pyrimethanil/gaussian/octanol/CONF4/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 CONF4 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 1.3632 1.3894 1.0097 1.3355 1.3245 1.3248 1.3314 1.4014 1.3976 1.3923 1.4927 1.3852 1.4923 1.0808 1.3827 1.0844 1.3888 1.0775 1.0912 1.091 1.0883 1.0883 1.0913 1.0912 1.3894 1.0827 1.3859 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 28 131.9985 112.9119 115.0887 117.0248 117.1198 114.0092 120.0274 125.9633 116.2996 125.2519 118.4484 121.2873 117.0842 121.6284 121.2744 116.6835 122.0421 117.3303 121.2481 121.4216 120.9809 119.4944 119.5247 119.8223 120.4048 119.7729 110.5001 110.5568 111.8134 107.0369 108.3587 108.4182 111.9249 110.4352 110.4756 108.3953 108.4464 107.0038 120.5359 119.1596 120.3044 121.5848 118.5281 119.8871 118.6276 120.6649 120.7075 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 28 179.6693 -0.3065 0.0619 -179.914 -179.4064 0.6267 0.1944 -179.7726 -179.9201 0.0541 -0.0155 179.9157 179.9219 -0.0508 0.0091 179.9501 -179.9834 0.0329 -0.0141 -179.9978 179.9875 -0.0249 0.0212 -179.9912 -0.0204 179.9954 -179.9485 0.0673 -59.9374 58.3751 179.2762 119.9936 -121.6939 -0.7928 0.0238 -179.992 -179.914 0.0703 179.3648 -59.7718 58.4085 -0.6947 120.1686 -121.6511 -0.0027 -179.9948 179.981 -0.0112 -0.012 179.9955 -179.9997 0.0078 0.0122 -179.9894 -179.9957 0.0026 -0.0049 179.9968 179.9875 -0.0109 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 644 423 911.4451488844 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= 1.50D-06 NBF= 408 NBsUse= 407 1.00D-06 EigRej= 8.15D-07 NBFU= 407 Berny optimization. local minimum Step number 5 out of a maximum of 146 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00848 0.00863 0.01651 0.01718 0.01828 0.01974 0.02023 0.02117 0.02157 0.02175 0.02196 0.02231 0.02236 0.02247 0.02258 0.02263 0.02282 0.02296 0.02453 0.02522 0.02622 0.07216 0.07225 0.07508 0.07516 0.14307 0.15705 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16011 0.16079 0.21512 0.22002 0.22289 0.23398 0.23540 0.24304 0.24808 0.25000 0.25051 0.27879 0.33182 0.33613 0.34638 0.34679 0.34690 0.34702 0.35006 0.35029 0.35479 0.35650 0.35690 0.35783 0.35886 0.36063 0.40534 0.42172 0.43005 0.45522 0.45658 0.46187 0.46564 0.47445 0.47784 0.49111 0.51790 0.55184 0.56507 0.58666 0.60920 0.63267 -2.02680594e-07 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 2.59788 2.64958 1.91157 2.54970 2.52368 2.52619 2.53953 2.66121 2.65274 2.64386 2.83577 2.62993 2.83454 2.04472 2.62455 2.05220 2.63692 2.03748 2.06794 2.06764 2.06181 2.06167 2.06820 2.06797 2.63984 2.04997 2.63237 2.05051 2.04851 2.31364 1.95990 2.00964 2.04118 2.03832 1.98303 2.10054 2.19961 2.03195 2.17928 2.07196 2.11482 2.04071 2.12766 2.11858 2.03224 2.13237 2.05386 2.11318 2.11614 2.10799 2.08346 2.09174 2.09050 2.08839 2.10429 1.92026 1.92115 1.94979 1.87181 1.89894 1.90002 1.95101 1.91945 1.92006 1.89996 1.90068 1.87077 2.10325 2.08132 2.09861 2.11900 2.07102 2.09316 2.07367 2.10372 2.10579 3.13979 -0.00199 0.00245 -3.13933 -3.13370 0.00896 0.00355 -3.13697 3.14119 -0.00020 0.00003 3.14050 -3.14128 0.00011 0.00016 3.14092 -3.14078 0.00090 -0.00018 3.14149 3.14079 -0.00092 0.00029 -3.14142 0.00021 -3.14158 -3.14020 0.00119 -1.04363 1.01549 3.12852 2.09684 -2.12723 -0.01421 -0.00031 3.14148 -3.14102 0.00077 3.13271 -1.03789 1.01880 -0.00972 2.10286 -2.12364 -0.00006 -3.14152 3.14145 -0.00001 -0.00016 3.14151 3.14155 0.00003 0.00020 -3.14147 -3.14153 -0.00001 -0.00009 3.14158 3.14143 -0.00009 -0.00008 0.00005 0.00001 0.00002 -0.00007 -0.00004 0.00005 -0.00001 0.00004 0.00006 0.00001 -0.00004 0.00001 0.00001 0.00004 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00002 0.00000 0.00004 0.00001 0.00001 -0.00002 0.00002 0.00000 -0.00003 -0.00001 -0.00007 0.00002 0.00004 0.00001 -0.00004 0.00003 0.00001 -0.00003 0.00002 -0.00004 -0.00002 0.00006 0.00002 -0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00000 -0.00002 0.00002 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00002 0.00002 -0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00002 -0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -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 0.00001 0.00001 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 -0.00007 0.00004 -0.00009 0.00005 0.00001 -0.00021 0.00014 -0.00014 -0.00011 -0.00022 0.00009 -0.00033 0.00004 -0.00002 -0.00007 -0.00008 -0.00014 -0.00005 -0.00011 -0.00011 -0.00008 -0.00009 -0.00011 -0.00010 -0.00022 -0.00003 -0.00014 -0.00004 -0.00003 0.00014 -0.00003 -0.00011 0.00023 0.00018 0.00034 0.00002 -0.00037 0.00002 -0.00010 0.00008 -0.00007 0.00002 0.00005 0.00000 -0.00010 0.00010 0.00002 -0.00001 -0.00001 -0.00005 0.00004 0.00001 -0.00006 -0.00011 0.00017 -0.00006 -0.00005 0.00015 0.00000 -0.00003 -0.00002 0.00011 -0.00003 -0.00006 0.00000 -0.00002 0.00000 -0.00002 0.00015 -0.00013 -0.00000 0.00011 -0.00011 0.00007 -0.00007 0.00000 0.00033 0.00024 0.00010 0.00000 -0.00018 -0.00018 0.00006 0.00006 -0.00008 0.00001 -0.00002 -0.00003 0.00010 -0.00001 0.00001 0.00004 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00003 0.00003 0.00004 0.00003 -0.00002 -0.00008 -0.00005 -0.00003 -0.00009 -0.00005 -0.00002 -0.00002 -0.00005 -0.00005 0.00022 0.00027 0.00021 0.00025 0.00030 0.00024 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00008 0.00011 0.00010 0.00003 -0.00010 0.00011 0.00001 0.00008 0.00018 0.00029 -0.00003 0.00016 0.00002 0.00005 0.00015 0.00007 0.00011 0.00006 0.00010 0.00009 0.00007 0.00008 0.00009 0.00009 0.00021 0.00004 0.00020 0.00006 0.00005 -0.00017 0.00011 0.00006 -0.00034 -0.00017 -0.00056 0.00010 0.00045 0.00002 -0.00008 0.00006 0.00009 -0.00014 0.00006 -0.00013 -0.00004 0.00017 0.00009 -0.00005 -0.00004 -0.00006 0.00002 0.00003 0.00003 -0.00005 0.00002 0.00001 0.00002 -0.00019 0.00006 0.00005 0.00006 -0.00010 0.00002 -0.00001 0.00004 0.00001 0.00004 0.00001 -0.00005 0.00004 -0.00007 0.00004 0.00003 0.00003 0.00001 -0.00004 0.00009 0.00055 -0.00023 0.00023 -0.00026 -0.00028 0.00006 0.00005 0.00030 -0.00018 0.00002 0.00006 -0.00031 0.00021 -0.00008 -0.00005 0.00001 -0.00001 0.00003 0.00000 -0.00001 -0.00001 -0.00002 -0.00003 0.00009 0.00006 0.00005 0.00001 -0.00019 -0.00010 -0.00014 -0.00015 -0.00006 -0.00010 -0.00006 -0.00003 -0.00010 -0.00006 0.00038 0.00039 0.00044 0.00042 0.00042 0.00047 -0.00002 -0.00001 0.00001 0.00001 0.00001 -0.00000 0.00001 0.00001 0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00015 0.00015 0.00001 0.00008 -0.00010 -0.00009 0.00016 -0.00005 0.00006 0.00007 0.00006 -0.00016 0.00006 0.00002 0.00008 -0.00001 -0.00003 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00005 0.00001 0.00002 -0.00003 0.00008 -0.00005 -0.00010 0.00001 -0.00021 0.00013 0.00009 0.00004 -0.00018 0.00014 0.00002 -0.00012 0.00010 -0.00012 -0.00014 0.00027 0.00011 -0.00006 -0.00005 -0.00011 0.00007 0.00005 -0.00004 -0.00016 0.00020 -0.00005 -0.00003 -0.00004 0.00006 0.00003 0.00004 0.00001 -0.00001 -0.00007 0.00004 -0.00001 0.00004 -0.00001 0.00010 -0.00009 -0.00008 0.00015 -0.00007 0.00010 -0.00006 -0.00004 0.00042 0.00079 -0.00014 0.00023 -0.00045 -0.00046 0.00012 0.00011 0.00022 -0.00017 -0.00000 0.00003 -0.00021 0.00021 -0.00007 -0.00001 0.00000 -0.00002 0.00002 -0.00000 -0.00000 -0.00001 -0.00002 -0.00002 0.00011 0.00008 0.00008 0.00005 -0.00021 -0.00019 -0.00018 -0.00018 -0.00015 -0.00015 -0.00008 -0.00004 -0.00015 -0.00011 0.00060 0.00066 0.00065 0.00067 0.00072 0.00072 -0.00001 -0.00001 0.00001 0.00001 0.00002 0.00001 0.00002 0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 2.59773 2.64973 1.91158 2.54978 2.52358 2.52610 2.53969 2.66116 2.65280 2.64393 2.83583 2.62977 2.83461 2.04474 2.62463 2.05219 2.63689 2.03749 2.06793 2.06762 2.06179 2.06166 2.06818 2.06797 2.63983 2.04998 2.63242 2.05053 2.04853 2.31360 1.95998 2.00960 2.04108 2.03833 1.98282 2.10067 2.19969 2.03199 2.17910 2.07210 2.11484 2.04059 2.12776 2.11846 2.03209 2.13263 2.05397 2.11312 2.11609 2.10788 2.08352 2.09179 2.09046 2.08823 2.10449 1.92021 1.92112 1.94975 1.87187 1.89896 1.90006 1.95102 1.91944 1.91998 1.90000 1.90067 1.87080 2.10325 2.08142 2.09852 2.11892 2.07117 2.09309 2.07377 2.10367 2.10575 3.14021 -0.00120 0.00231 -3.13910 -3.13415 0.00850 0.00367 -3.13686 3.14141 -0.00037 0.00003 3.14053 -3.14148 0.00031 0.00009 3.14091 -3.14077 0.00088 -0.00017 3.14149 3.14079 -0.00092 0.00027 -3.14144 0.00033 -3.14150 -3.14012 0.00124 -1.04384 1.01530 3.12833 2.09666 -2.12739 -0.01436 -0.00039 3.14144 -3.14117 0.00066 3.13331 -1.03723 1.01945 -0.00906 2.10359 -2.12292 -0.00007 -3.14153 3.14146 0.00000 -0.00015 3.14151 3.14157 0.00004 0.00020 -3.14146 -3.14153 -0.00001 -0.00009 3.14157 3.14143 -0.00009 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000080 0.000019 0.001605 0.000374 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.013386e-07 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 1.3747 1.4021 1.0116 1.3492 1.3355 1.3368 1.3439 1.4083 1.4038 1.3991 1.5006 1.3917 1.5 1.082 1.3889 1.086 1.3954 1.0782 1.0943 1.0941 1.0911 1.091 1.0944 1.0943 1.3969 1.0848 1.393 1.0851 1.084 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 28 132.5615 112.294 115.1441 116.9509 116.787 113.6194 120.3523 126.0283 116.4223 124.8633 118.7144 121.1703 116.924 121.9057 121.3858 116.4386 122.1756 117.6777 121.0764 121.246 120.7788 119.3732 119.8479 119.7768 119.6561 120.567 110.0228 110.0737 111.7148 107.2469 108.8012 108.8633 111.7844 109.9766 110.011 108.8594 108.9008 107.187 120.5076 119.2507 120.2418 121.4097 118.6608 119.9295 118.8126 120.5345 120.6528 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 179.8967 -0.1139 0.1401 -179.8704 -179.5478 0.5135 0.2034 -179.7353 179.9771 -0.0116 0.0017 179.9374 -179.9819 0.0062 0.0092 179.9614 -179.9532 0.0513 -0.0106 179.994 179.9542 -0.0526 0.0168 -179.99 0.0121 -179.9994 -179.9204 0.0681 -59.7953 58.1833 179.2507 120.1399 -121.8815 -0.8141 -0.0179 179.9937 -179.9673 0.0443 179.4911 -59.4667 58.3728 -0.5571 120.4851 -121.6754 -0.0036 -179.9957 179.9918 -0.0003 -0.0092 179.995 179.9977 0.0019 0.0114 -179.9928 -179.9966 -0.0007 -0.005 179.9992 179.9907 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0203697199 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:-.6894,-.8894,-.0081;1.4294,-1.6856,-.0043;1.0534,.6543,-.002;.6439,-.6055,-.0048;-1.8137,-.0731,-.0037;2.7376,-1.4783,.0005;2.368,.8651,.0027;3.2655,-.19,.0044;-3.0542,-.7249,.0037;-1.7959,1.3244,-.0067;3.6168,-2.6846,.003;2.8185,2.2879,.0047;-4.2356,-.0066,.0082;-2.9919,2.0303,-.0019;-4.2171,1.3826,.0056;-.8802,-1.8809,-.0086;4.3331,-.0216,.0084;-3.0878,-1.8088,.0061;-.8598,1.8578,-.0124;3.425,-3.2954,.8866;3.4127,-3.3092,-.8679;4.6715,-2.4163,-.0059;3.9036,2.3705,.0198;2.4459,2.8067,-.88;2.4202,2.8132,.8742;-5.1776,-.5404,.0139;-2.9537,3.1127,-.0043;-5.1403,1.9468,.0093; 0.000000 2.263486 0.000000 2.328217 2.369938 0.000000 1.363177 1.335519 1.324753 0.000000 1.389354 3.621842 2.957955 2.514570 0.000000 3.477238 1.324496 2.717454 2.268344 4.763255 0.000000 3.525088 2.717959 1.331368 2.266168 4.285647 2.372442 0.000000 4.016330 2.368178 2.367764 2.654398 5.080565 1.392322 1.385245 0.000000 2.370526 4.585376 4.333013 3.700013 1.401358 5.840572 5.650532 6.342331 0.000000 2.474882 4.411636 2.927060 3.110793 1.397597 5.329877 4.189151 5.283137 2.404797 0.000000 4.665413 2.404700 4.209393 3.627756 6.025748 1.492656 3.762974 2.519185 6.952849 6.735636 0.000000 4.732944 4.209286 2.405009 3.619516 5.199201 3.767054 1.492342 2.517842 6.600448 4.713968 5.036089 0.000000 3.654457 5.908600 5.330186 4.916121 2.422869 7.126802 6.660897 7.503383 1.382652 2.779192 8.296471 7.417924 0.000000 3.718390 5.775500 4.272976 4.490754 2.410970 6.718478 5.485108 6.639706 2.755982 1.388845 8.118212 5.816171 2.386639 0.000000 4.196047 6.426285 5.320611 5.251851 2.809925 7.520144 6.605386 7.646099 2.407111 2.421921 8.826761 7.093623 1.389383 1.385859 0.000000 1.009728 2.317882 3.188503 1.987344 2.034587 3.640145 4.253464 4.477357 2.462240 3.333521 4.568262 5.573126 3.843424 4.444920 4.667518 0.000000 5.097000 3.346755 3.348651 3.735215 6.147051 2.160552 2.155955 1.080817 7.420749 6.275109 2.757661 2.761801 8.568763 7.607043 8.664775 5.535035 0.000000 2.568585 4.518881 4.818352 3.920865 2.153118 5.834726 6.075796 6.556298 1.084355 3.389046 6.761521 7.187969 2.136643 3.840310 3.385321 2.208786 7.633094 0.000000 2.752475 4.218543 2.260265 2.886003 2.153713 4.906203 3.376983 4.605632 3.389150 1.077471 6.377528 3.703397 3.856529 2.139155 3.390833 3.738788 5.522574 4.290471 0.000000 4.849468 2.714286 4.691911 3.970440 6.214420 2.135286 4.382754 3.232210 7.026114 7.028336 1.091162 5.684907 8.382836 8.386256 9.003396 4.619168 3.509115 6.738030 6.761850 0.000000 4.839623 2.704677 4.693138 3.964984 6.207577 2.135887 4.390308 3.242262 7.018441 7.024323 1.091022 5.695772 8.376802 8.383299 8.999428 4.605138 3.524741 6.728379 6.758974 1.754581 0.000000 5.574090 3.323382 4.745400 4.415917 6.895479 2.149357 4.009219 2.633079 7.908648 7.471235 1.088321 5.055918 9.227282 8.860026 9.666356 5.577450 2.418514 7.783010 6.990165 1.767240 1.767789 0.000000 5.632364 4.751216 3.327052 4.413974 6.217662 4.021604 2.150459 2.638821 7.615325 5.794801 5.063201 1.088339 8.479264 6.903975 8.180596 6.400034 2.430337 8.145309 4.791014 5.751744 5.769581 4.848007 0.000000 4.924632 4.688426 2.709774 3.956887 5.215914 4.384311 2.134275 3.230241 6.595829 4.577470 5.683766 1.091260 7.303884 5.562736 6.870810 5.813503 3.514306 7.260168 3.546931 6.427721 6.191926 5.744318 1.767743 0.000000 4.914965 4.689596 2.701165 3.951629 5.198731 4.391027 2.134698 3.238845 6.576072 4.557161 5.693508 1.091152 7.280151 5.538154 6.845012 5.805732 3.527733 7.242473 3.529419 6.190675 6.442340 5.761075 1.768223 1.754390 0.000000 4.501742 6.705499 6.344516 5.821828 3.396225 7.970518 7.675354 8.450363 2.131383 3.861796 9.051948 8.481555 1.082706 3.374327 2.149593 4.501610 9.524841 2.444564 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5.36632 23.64810 23.78343 23.93181 23.94197 23.97888 23.98049 23.98482 24.04372 24.09204 24.12982 24.13729 24.22670 35.62436 35.73501 35.75388 1-A. 2.7035 0.0924 0.0137 2.7051 -72.3169 -79.4910 -93.8872 5.0509 0.0053 -0.0357 9.5814 2.4074 -11.9888 5.0509 0.0053 -0.0357 44.1929 5.6036 -0.0254 -2.0475 -2.3105 0.4033 15.3132 -0.7721 0.0060 0.0401 -3888.8799 -1069.0821 -120.8517 0.4135 -0.7344 39.5447 -0.1050 0.1217 -0.1421 -820.1346 -819.7053 -211.7004 -0.4196 0.0138 -5.8382 0 0 0 0 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 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2.388107 0.000000 4.044217 2.382227 2.385550 2.671126 5.130146 1.399070 1.391700 0.000000 2.388787 4.615529 4.381389 3.731349 1.408253 5.883942 5.708717 6.392627 0.000000 2.487288 4.448170 2.968645 3.137476 1.403770 5.381030 4.248723 5.339474 2.419357 0.000000 4.695384 2.418729 4.242814 3.654235 6.071834 1.500623 3.786771 2.535450 6.993997 6.789969 0.000000 4.771237 4.237163 2.418860 3.642449 5.262415 3.789520 1.499975 2.531802 6.670303 4.784460 5.066430 0.000000 3.676997 5.945447 5.383439 4.952374 2.431834 7.177608 6.727108 7.561956 1.388854 2.793655 8.345111 7.497647 0.000000 3.738570 5.818163 4.320054 4.524312 2.421426 6.776127 5.552034 6.703516 2.773448 1.395400 8.178527 5.896550 2.401568 0.000000 4.217891 6.467204 5.372074 5.287742 2.818661 7.575963 6.674120 7.709368 2.418720 2.431784 8.882721 7.176791 1.396943 1.392988 0.000000 1.011557 2.318595 3.207858 1.992045 2.048021 3.651888 4.275081 4.492138 2.482707 3.348778 4.581542 5.603658 3.869761 4.469096 4.693711 0.000000 5.126065 3.361336 3.366300 3.753145 6.198498 2.165864 2.160971 1.082018 7.472628 6.334822 2.772523 2.773203 8.629692 7.675044 8.731676 5.550503 0.000000 2.583411 4.539757 4.860303 3.946410 2.159349 5.867351 6.124179 6.595637 1.085977 3.403178 6.790590 7.247644 2.146995 3.859422 3.400702 2.227536 7.673150 0.000000 2.747028 4.240382 2.283809 2.893040 2.151937 4.944817 3.426787 4.652095 3.398510 1.078190 6.421251 3.770077 3.871842 2.154033 3.407312 3.735997 5.574641 4.296537 0.000000 4.869100 2.719121 4.717825 3.988094 6.248674 2.138669 4.401496 3.245145 7.054967 7.071021 1.094309 5.711115 8.419033 8.434799 9.047098 4.622916 3.523951 6.755421 6.793834 0.000000 4.857665 2.708956 4.719041 3.982039 6.238932 2.139188 4.409381 3.255376 7.043545 7.063931 1.094149 5.722755 8.408475 8.427866 9.038512 4.607237 3.539938 6.742215 6.788636 1.762007 0.000000 5.607063 3.339779 4.779173 4.443867 6.946521 2.157272 4.032321 2.649512 7.954946 7.531679 1.091061 5.085290 9.281731 8.927073 9.728910 5.593459 2.434638 7.816332 7.041636 1.776940 1.777499 0.000000 5.670962 4.777755 3.343394 4.437769 6.281573 4.041111 2.157501 2.651113 7.684858 5.867173 5.090472 1.090989 8.559511 6.987279 8.265926 6.429061 2.440580 8.203624 4.859984 5.776947 5.795045 4.874530 0.000000 4.953060 4.710109 2.712968 3.970701 5.268108 4.403496 2.137620 3.242389 6.656399 4.636590 5.712138 1.094444 7.374544 5.633139 6.944787 5.836370 3.527444 7.311452 3.603503 6.451603 6.215796 5.773525 1.777638 0.000000 4.945880 4.710718 2.705977 3.966446 5.256313 4.408620 2.137965 3.249325 6.642446 4.624094 5.719482 1.094325 7.358412 5.618113 6.928182 5.830306 3.538346 7.298289 3.593995 6.210960 6.464940 5.787479 1.778000 1.761579 0.000000 4.528158 6.743714 6.400248 5.861041 3.408404 8.021990 7.742958 8.509692 2.139642 3.878385 9.100067 8.562710 1.084797 3.389993 2.157474 4.533142 9.586109 2.459414 4.956575 9.110803 9.099390 10.079616 9.617681 8.446146 8.429274 0.000000 4.619842 6.545217 4.748010 5.208586 3.396907 7.374526 5.847490 7.111033 3.858486 2.139386 8.828769 5.917200 3.388842 1.085085 2.150840 5.432254 8.007342 4.944464 2.464256 9.140016 9.134567 9.492947 6.988590 5.556040 5.541455 4.293470 0.000000 5.301680 7.550172 6.380625 6.360296 3.902682 8.648745 7.657926 8.739908 3.402225 3.413713 9.964759 8.054126 2.159925 2.157604 1.084023 5.755644 9.746750 4.296798 4.302524 10.126341 10.118050 10.803628 9.144847 7.765842 7.748345 2.494049 2.487058 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:-.5101,-1.0272,-.0036;1.7466,-1.3501,-.0025;.8707,.8775,.001;.7389,-.4528,-.0015;-1.8032,-.4851,-.0017;2.9903,-.8636,-.0011;2.1242,1.3619,.0026;3.2285,.515,.0014;-2.8686,-1.406,.0049;-2.0979,.8873,-.007;4.1105,-1.8621,-.0008;2.263,2.8555,.0045;-4.1866,-.9679,.0063;-3.4276,1.3106,-.0054;-4.4799,.3979,.0013;-.4677,-2.0378,-.0033;4.2369,.9076,.0026;-2.6528,-2.4703,.009;-1.2939,1.6057,-.0123;4.0452,-2.4981,.8873;4.0311,-2.5158,-.8745;5.0862,-1.3741,-.0128;3.3091,3.1649,.0147;1.7779,3.2772,-.8813;1.76,3.2772,.8802;-4.9881,-1.6989,.0115;-3.6347,2.3757,-.0095;-5.5085,.7403,.0026; 1.3679201 0.3214251 0.2611109 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= 8.93D-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 1.06365208e+00 3.63375206e-02 5.37588116e-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 -0.002890290 -0.005024513 -0.000058366 -0.002743955 -0.011757872 -0.000027785 -0.005835781 0.010322175 0.000001047 -0.002840961 0.000058447 0.000016613 -0.002640677 0.001414402 0.000004615 0.007514715 -0.002256462 0.000005590 0.006389985 0.003709767 0.000014854 0.005072666 0.000793683 0.000015333 -0.001753521 -0.004826301 0.000011771 0.003984627 0.004720815 -0.000036240 0.003405544 -0.003026167 -0.000016843 0.002284054 0.003722535 0.000037997 -0.004284877 -0.003219598 0.000016727 0.000013005 0.005112269 -0.000017186 -0.004354554 0.002902269 0.000019454 0.000428523 -0.001614200 0.000010074 0.000770077 0.000052960 0.000003855 0.000324371 -0.001305072 -0.000001724 0.000654916 -0.001214662 -0.000007001 -0.001045469 -0.000900068 0.001884859 -0.001076123 -0.000921506 -0.001847625 0.001926996 0.000780872 -0.000018835 0.002051350 -0.000238495 0.000025800 -0.001301429 0.000530653 -0.001877879 -0.001334255 0.000536420 0.001828122 -0.001422160 -0.000690230 0.000011224 0.000024215 0.001609465 -0.000001829 -0.001320994 0.000728415 0.000003376 0.011757872 0.002909355 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -629.594607357152 -629.594611799824 -0.000004442672 -629.594611802056 -0.000000002232 -629.594611851739 -0.000000049683 -629.594611854943 -0.000000003204 -629.594611855482 -0.000000000538 -629.594611855462 0.000000000020 -629.594611855469 -0.000000000007 -629.594611855 8 6.267632981972e+02 -3.273801559791e+03 1.112247377216e+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) PT5265.900S 2023-01-11T23:10:06.000 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 -0.248316 -0.103153 -0.209090 -0.241721 -0.415688 0.593038 0.784278 -0.905520 -0.346584 0.727575 -0.434646 -0.528817 -0.419441 -0.587870 -0.001985 0.358886 0.154971 0.145271 0.191333 0.173893 0.172805 0.163310 0.163345 0.177562 0.176528 0.155889 0.152541 0.151606 -0.00000 -14.34914 -14.31012 -14.30746 -10.28052 -10.22990 -10.22958 -10.22522 -10.17511 -10.17375 -10.17370 -10.16994 -10.16755 -10.16735 -10.16450 -10.16414 -1.01130 -0.93912 -0.89772 -0.85230 -0.80028 -0.75008 -0.74708 -0.73725 -0.70346 -0.65614 -0.62513 -0.60149 -0.58836 -0.54118 -0.53208 -0.50712 -0.48747 -0.47122 -0.46043 -0.44300 -0.43535 -0.42105 -0.42067 -0.41594 -0.41182 -0.40072 -0.39143 -0.37960 -0.37547 -0.36540 -0.34603 -0.33184 -0.31298 -0.30175 -0.27167 -0.25872 -0.25731 -0.21179 -0.04195 -0.02739 -0.01462 0.00359 0.01533 0.01629 0.02024 0.03030 0.03548 0.04092 0.04432 0.05067 0.05240 0.05928 0.06311 0.06925 0.07520 0.07672 0.07945 0.08248 0.09076 0.09623 0.10520 0.10926 0.11144 0.11609 0.12142 0.12866 0.13078 0.13249 0.13768 0.13910 0.14126 0.15333 0.15352 0.16247 0.16843 0.17421 0.17685 0.17783 0.17824 0.18349 0.19257 0.19330 0.19693 0.20183 0.20461 0.20788 0.21605 0.21687 0.21726 0.22255 0.22714 0.22839 0.23433 0.23587 0.24119 0.24184 0.24402 0.24808 0.25378 0.25570 0.26260 0.26623 0.26646 0.27458 0.27743 0.28162 0.28832 0.28884 0.29293 0.30193 0.31261 0.31649 0.32519 0.32960 0.33529 0.34280 0.34620 0.34910 0.35623 0.36327 0.37766 0.38808 0.39179 0.40647 0.41263 0.41557 0.43906 0.44429 0.44950 0.47620 0.48150 0.48621 0.49791 0.52943 0.53319 0.53764 0.54239 0.54821 0.55334 0.56713 0.57095 0.57356 0.57758 0.58291 0.59082 0.59603 0.60725 0.60792 0.60948 0.62289 0.62543 0.63698 0.64261 0.64742 0.64920 0.66538 0.67109 0.69302 0.69631 0.69795 0.71038 0.71138 0.71249 0.73128 0.74044 0.74394 0.75369 0.76156 0.77296 0.80140 0.81183 0.81410 0.82588 0.82958 0.84018 0.84862 0.86293 0.86951 0.87476 0.88345 0.89273 0.90545 0.90684 0.92017 0.93198 0.93263 0.93467 0.95930 0.97084 0.97898 0.98517 0.99733 1.00253 1.01334 1.02098 1.02710 1.03801 1.06031 1.07511 1.08252 1.08763 1.10575 1.11900 1.12101 1.13471 1.16009 1.16824 1.20540 1.20589 1.23887 1.24695 1.25759 1.32446 1.34382 1.37180 1.37272 1.38427 1.40249 1.41377 1.45896 1.46334 1.48449 1.49928 1.51041 1.51322 1.52391 1.53608 1.55524 1.56021 1.56224 1.56432 1.56802 1.57043 1.57503 1.59476 1.61656 1.62077 1.63074 1.64837 1.66055 1.66812 1.66963 1.69685 1.70017 1.72967 1.73573 1.74670 1.76152 1.78455 1.78620 1.79137 1.81799 1.82486 1.83404 1.83487 1.85404 1.87150 1.89649 1.92101 1.92798 1.93334 1.94748 1.95901 1.96654 1.97009 1.98364 2.00899 2.01008 2.02633 2.04560 2.06229 2.06681 2.07095 2.08445 2.15930 2.16506 2.17140 2.17820 2.21237 2.21556 2.23341 2.26193 2.29838 2.30715 2.33157 2.35334 2.35643 2.40043 2.40132 2.40690 2.42065 2.43733 2.44147 2.46023 2.47792 2.48817 2.51005 2.52611 2.52693 2.54595 2.56524 2.58076 2.60155 2.62328 2.63149 2.64105 2.64690 2.66743 2.67696 2.68714 2.70491 2.72822 2.73114 2.74765 2.75452 2.76800 2.77013 2.78209 2.78759 2.79317 2.79814 2.81114 2.83215 2.84476 2.85678 2.88035 2.90451 2.90989 2.91101 2.94504 2.95649 2.95752 2.98253 3.00645 3.01450 3.02821 3.06805 3.08047 3.11765 3.19843 3.21972 3.27759 3.29532 3.35039 3.37679 3.42731 3.45622 3.50983 3.52291 3.54367 3.56634 3.64923 3.69750 3.72059 3.79662 3.79801 3.82654 3.83879 3.90330 3.91293 3.93632 3.94050 3.95456 3.99155 4.02246 4.06015 4.16041 4.19576 4.25297 4.37707 4.44177 4.54893 4.77855 4.85544 4.94346 5.33008 5.34234 23.64296 23.76126 23.89299 23.92099 23.95837 23.96359 23.96903 24.02240 24.06675 24.10540 24.11082 24.19850 35.60711 35.70867 35.72603 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 -0.251184 -0.105023 -0.202104 -0.240125 -0.411057 0.571481 0.748362 -0.880367 -0.335173 0.724867 -0.435150 -0.521308 -0.414929 -0.597072 -0.007251 0.357773 0.156682 0.147605 0.192424 0.174952 0.173870 0.164790 0.164675 0.178398 0.177678 0.158157 0.155148 0.153882 -0.00000 1.06643966e+00 3.33221176e-02 2.40668699e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.7106 0.0847 0.0061 2.7119 -71.3428 -79.4619 -94.1962 5.0349 -0.0012 -0.0489 10.3241 2.2051 -12.5292 5.0349 -0.0012 -0.0489 44.3540 5.6250 0.0102 -1.8663 -2.2836 0.2246 15.5156 -0.7224 0.0052 0.0964 -3932.1861 -1082.0899 -121.6605 0.4037 -0.6287 39.7341 -0.1716 0.1034 -0.0789 -829.4381 -834.6352 -214.1477 -0.5473 0.0201 -5.8534 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -629.5946119 6.311E-9 3.595E-5 8.9850398,0.3301362,-9.3151759,2.0963668,-0.0056324,-0.0336295 C01 [X(C12H13N3)] 1.0478951 -0.2007959 0.0025444 0.000146516 -0.000040570 0.000043559 0.000041925 -0.000067711 -0.000000843 -0.000069774 -0.000044564 0.000007766 -0.000035726 0.000116571 -0.000042982 -0.000082486 -0.000005892 -0.000018809 -0.000074661 -0.000028748 0.000005924 0.000135454 -0.000013368 -0.000000355 -0.000063325 0.000055321 0.000009317 0.000050801 -0.000028786 -0.000000182 -0.000000040 0.000048623 0.000002378 -0.000012683 -0.000032710 -0.000002333 -0.000024534 0.000020985 -0.000009666 -0.000029968 0.000009814 0.000000027 0.000046133 0.000027785 -0.000001120 -0.000013035 -0.000011642 -0.000000093 -0.000014767 -0.000010175 -0.000000921 0.000009360 -0.000004035 -0.000003271 -0.000004868 0.000000132 0.000000074 0.000018919 -0.000009881 0.000000282 -0.000004663 -0.000001223 0.000006440 -0.000006300 -0.000003672 -0.000002247 -0.000003279 0.000001824 -0.000000347 0.000007588 -0.000005058 -0.000002634 -0.000001483 -0.000002759 0.000001594 0.000006993 -0.000005333 0.000008787 -0.000009184 0.000011464 0.000000205 -0.000008120 0.000012235 -0.000000597 -0.000004795 0.000011371 0.000000045 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:-.6939,-.8792,-.0029;1.4374,-1.688,-.0016;1.0701,.6772,.0022;.6505,-.592,-.0005;-1.8371,-.0674,-.001;2.7574,-1.4854,.0001;2.3992,.8757,.004;3.2915,-.1923,.0029;-3.0782,-.7328,.0053;-1.8245,1.3363,-.0062;3.632,-2.7048,.0004;2.8614,2.3027,.0063;-4.2684,-.017,.0066;-3.0293,2.0402,-.0046;-4.2558,1.3798,.0018;-.8737,-1.8747,-.0028;4.3613,-.0299,.0042;-3.1005,-1.8186,.0092;-.8827,1.8613,-.0112;3.4291,-3.3112,.8884;3.4117,-3.3252,-.8735;4.6909,-2.442,-.0114;3.9499,2.3758,.0166;2.4805,2.8205,-.8795;2.4627,2.8241,.8819;-5.2104,-.555,.0116;-2.9984,3.1248,-.0086;-5.1845,1.939,.003; Gaussian 16 GINC-ESTREMERA APULGAR Optimization pyrimethanil CONF4 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:-.6939,-.8792,-.0029;1.4374,-1.688,-.0016;1.0701,.6772,.0022;.6505,-.592,-.0005;-1.8371,-.0674,-.001;2.7574,-1.4854,.0001;2.3992,.8757,.004;3.2915,-.1923,.0029;-3.0782,-.7328,.0053;-1.8245,1.3363,-.0062;3.632,-2.7048,.0004;2.8614,2.3027,.0063;-4.2684,-.017,.0066;-3.0293,2.0402,-.0046;-4.2558,1.3798,.0018;-.8737,-1.8747,-.0028;4.3613,-.0299,.0042;-3.1005,-1.8186,.0092;-.8827,1.8613,-.0112;3.4291,-3.3112,.8884;3.4117,-3.3252,-.8735;4.6909,-2.442,-.0114;3.9499,2.3758,.0166;2.4805,2.8205,-.8795;2.4627,2.8241,.8819;-5.2104,-.555,.0116;-2.9984,3.1248,-.0086;-5.1845,1.9389,.003; Optimization pyrimethanil CONF4 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/CONF4/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 1.3747 1.4021 1.0116 1.3492 1.3355 1.3368 1.3439 1.4083 1.4038 1.3991 1.5006 1.3917 1.5 1.082 1.3889 1.086 1.3954 1.0782 1.0943 1.0941 1.0911 1.091 1.0944 1.0943 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 28 132.5615 112.294 115.1441 116.9509 116.787 113.6194 120.3523 126.0283 116.4223 124.8633 118.7144 121.1703 116.924 121.9057 121.3858 116.4386 122.1756 117.6777 121.0764 121.246 120.7788 119.3732 119.8479 119.7768 119.6561 120.567 110.0228 110.0737 111.7148 107.2469 108.8012 108.8633 111.7844 109.9766 110.011 108.8594 108.9008 107.187 120.5076 119.2507 120.2418 121.4097 118.6608 119.9295 118.8126 120.5345 120.6528 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 28 179.8967 -0.1139 0.1401 -179.8704 -179.5478 0.5135 0.2034 -179.7353 179.9771 -0.0116 0.0017 179.9374 -179.9819 0.0062 0.0092 179.9614 -179.9532 0.0513 -0.0106 179.994 179.9542 -0.0526 0.0168 -179.99 0.0121 -179.9994 -179.9204 0.0681 -59.7953 58.1833 179.2507 120.1399 -121.8815 -0.8141 -0.0179 179.9937 -179.9673 0.0443 179.4911 -59.4667 58.3728 -0.5571 120.4851 -121.6754 -0.0036 -179.9957 179.9918 -0.0003 -0.0092 179.995 179.9977 0.0019 0.0114 -179.9928 -179.9966 -0.0007 -0.005 179.9992 179.9907 -0.0051 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.00014 0.00016 0.00052 0.00353 0.00934 0.01245 0.01567 0.01748 0.01812 0.01844 0.02054 0.02234 0.02258 0.02442 0.02509 0.02635 0.02665 0.02746 0.02821 0.02973 0.05105 0.05399 0.05412 0.05627 0.05658 0.10764 0.11206 0.11395 0.11981 0.12138 0.12222 0.12245 0.12667 0.13668 0.14060 0.14173 0.14569 0.14712 0.17072 0.17713 0.18969 0.19312 0.20077 0.20657 0.21942 0.22082 0.22464 0.24769 0.28611 0.31111 0.31695 0.32418 0.33137 0.33174 0.33592 0.33834 0.33859 0.34374 0.34426 0.35218 0.35460 0.35554 0.35742 0.36097 0.36237 0.36625 0.39888 0.41968 0.44189 0.45466 0.45920 0.46046 0.46458 0.49253 0.50158 0.52133 0.55438 0.61210 Angle between quadratic step and forces= 85.28 degrees. 1 2 3 0.01120605 0.00006428 0.00000000 0.00004512 0.00000082 0.00000082 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 2.59788 2.64958 1.91157 2.54970 2.52368 2.52619 2.53953 2.66121 2.65274 2.64386 2.83577 2.62993 2.83454 2.04472 2.62455 2.05220 2.63692 2.03748 2.06794 2.06764 2.06181 2.06167 2.06820 2.06797 2.63984 2.04997 2.63237 2.05051 2.04851 2.31364 1.95990 2.00964 2.04118 2.03832 1.98303 2.10054 2.19961 2.03195 2.17928 2.07196 2.11482 2.04071 2.12766 2.11858 2.03224 2.13237 2.05386 2.11318 2.11614 2.10799 2.08346 2.09174 2.09050 2.08839 2.10429 1.92026 1.92115 1.94979 1.87181 1.89894 1.90002 1.95101 1.91945 1.92006 1.89996 1.90068 1.87077 2.10325 2.08132 2.09861 2.11900 2.07102 2.09316 2.07367 2.10372 2.10579 3.13979 -0.00199 0.00245 -3.13933 -3.13370 0.00896 0.00355 -3.13697 3.14119 -0.00020 0.00003 3.14050 -3.14128 0.00011 0.00016 3.14092 -3.14078 0.00090 -0.00018 3.14149 3.14079 -0.00092 0.00029 -3.14142 0.00021 -3.14158 -3.14020 0.00119 -1.04363 1.01549 3.12852 2.09684 -2.12723 -0.01421 -0.00031 3.14148 -3.14102 0.00077 3.13271 -1.03789 1.01880 -0.00972 2.10286 -2.12364 -0.00006 -3.14152 3.14145 -0.00001 -0.00016 3.14151 3.14155 0.00003 0.00020 -3.14147 -3.14153 -0.00001 -0.00009 3.14158 3.14143 -0.00009 -0.00008 0.00005 0.00001 0.00002 -0.00007 -0.00004 0.00005 -0.00001 0.00004 0.00006 0.00001 -0.00004 0.00001 0.00001 0.00004 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00002 0.00000 0.00004 0.00001 0.00001 -0.00002 0.00002 0.00000 -0.00003 -0.00001 -0.00007 0.00002 0.00004 0.00001 -0.00004 0.00003 0.00001 -0.00003 0.00002 -0.00004 -0.00002 0.00006 0.00002 -0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00000 -0.00002 0.00002 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00002 0.00002 -0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00002 -0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -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 0.00001 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00018 0.00018 0.00003 0.00026 -0.00025 -0.00021 0.00027 -0.00009 0.00012 0.00024 0.00006 -0.00023 0.00001 0.00004 0.00012 0.00000 -0.00005 0.00002 0.00013 -0.00012 0.00001 0.00002 -0.00011 0.00012 -0.00001 0.00001 0.00011 0.00002 0.00003 -0.00004 0.00012 -0.00006 -0.00013 0.00003 -0.00031 0.00022 0.00010 0.00005 -0.00019 0.00014 0.00005 -0.00003 -0.00002 -0.00014 -0.00021 0.00035 0.00010 -0.00010 0.00000 -0.00011 0.00009 0.00002 -0.00003 -0.00019 0.00022 -0.00043 0.00037 -0.00007 0.00008 -0.00042 0.00047 0.00000 0.00028 -0.00036 0.00038 -0.00036 0.00005 -0.00001 0.00008 -0.00007 -0.00008 0.00017 -0.00009 0.00009 -0.00004 -0.00005 0.00186 0.00166 -0.00474 -0.00494 -0.01496 -0.01694 -0.00821 -0.01019 -0.00016 0.00005 -0.00022 -0.00098 0.00037 0.00015 -0.00018 0.00053 -0.00148 -0.00168 0.00037 0.00017 0.00148 0.00174 -0.00054 -0.00028 0.00019 0.00038 0.00099 0.00118 -0.01077 -0.01070 -0.00990 -0.01154 -0.01147 -0.01067 0.00002 -0.00017 -0.00073 -0.00092 0.00890 0.00957 0.00959 0.00961 0.01029 0.01031 0.00010 -0.00019 0.00029 0.00000 0.00025 0.00015 -0.00001 -0.00011 -0.00039 -0.00027 -0.00010 0.00003 0.00022 0.00009 0.00032 0.00020 -0.00018 0.00018 0.00003 0.00026 -0.00025 -0.00021 0.00027 -0.00009 0.00012 0.00024 0.00006 -0.00023 0.00001 0.00004 0.00012 0.00000 -0.00005 0.00002 0.00013 -0.00012 0.00001 0.00002 -0.00011 0.00012 -0.00001 0.00001 0.00011 0.00002 0.00003 -0.00004 0.00011 -0.00006 -0.00013 0.00003 -0.00031 0.00022 0.00010 0.00005 -0.00019 0.00014 0.00005 -0.00003 -0.00002 -0.00014 -0.00021 0.00035 0.00010 -0.00010 0.00000 -0.00011 0.00009 0.00002 -0.00003 -0.00019 0.00022 -0.00043 0.00037 -0.00007 0.00008 -0.00042 0.00047 0.00000 0.00028 -0.00036 0.00038 -0.00036 0.00005 -0.00001 0.00008 -0.00007 -0.00008 0.00017 -0.00009 0.00009 -0.00004 -0.00005 0.00186 0.00166 -0.00474 -0.00494 -0.01496 -0.01694 -0.00821 -0.01019 -0.00016 0.00005 -0.00022 -0.00098 0.00038 0.00015 -0.00018 0.00053 -0.00148 -0.00168 0.00037 0.00017 0.00148 0.00174 -0.00054 -0.00028 0.00019 0.00038 0.00099 0.00118 -0.01077 -0.01070 -0.00990 -0.01154 -0.01147 -0.01067 0.00002 -0.00017 -0.00073 -0.00092 0.00890 0.00957 0.00959 0.00961 0.01029 0.01031 0.00010 -0.00019 0.00029 0.00000 0.00025 0.00015 -0.00001 -0.00011 -0.00039 -0.00027 -0.00010 0.00003 0.00022 0.00009 0.00032 0.00020 2.59770 2.64977 1.91159 2.54996 2.52343 2.52598 2.53981 2.66113 2.65286 2.64410 2.83582 2.62970 2.83455 2.04475 2.62468 2.05220 2.63688 2.03750 2.06807 2.06752 2.06181 2.06169 2.06809 2.06809 2.63983 2.04998 2.63248 2.05053 2.04853 2.31359 1.96001 2.00958 2.04105 2.03834 1.98272 2.10076 2.19970 2.03200 2.17909 2.07210 2.11487 2.04068 2.12764 2.11845 2.03203 2.13271 2.05396 2.11308 2.11615 2.10788 2.08355 2.09176 2.09047 2.08820 2.10451 1.91983 1.92152 1.94972 1.87190 1.89852 1.90049 1.95101 1.91974 1.91970 1.90034 1.90032 1.87082 2.10325 2.08140 2.09854 2.11892 2.07119 2.09308 2.07376 2.10369 2.10573 -3.14153 -0.00033 -0.00229 3.13891 3.13452 -0.00798 -0.00466 3.13602 3.14103 -0.00015 -0.00019 3.13952 -3.14090 0.00025 -0.00002 3.14145 3.14093 -0.00078 0.00018 -3.14152 -3.14091 0.00082 -0.00024 3.14149 0.00040 -3.14121 -3.13922 0.00237 -1.05439 1.00479 3.11861 2.08530 -2.13870 -0.02488 -0.00029 3.14132 3.14143 -0.00015 -3.14158 -1.02831 1.02839 -0.00011 2.11315 -2.11333 0.00004 3.14147 -3.14144 -0.00000 0.00009 -3.14153 3.14154 -0.00008 -0.00019 3.14145 3.14156 0.00002 0.00013 -3.14151 -3.14144 0.00011 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000080 0.000019 0.051504 0.011207 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.868076e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 423 A 408 A 408 644 423 53 53 905.2209486754 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 -0.0203399748 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 2.279626 0.000000 2.352494 2.393590 0.000000 1.374738 1.349243 1.336800 0.000000 1.402098 3.653587 3.001032 2.542294 0.000000 3.504161 1.335472 2.742981 2.288507 4.808343 0.000000 3.556293 2.738200 1.343863 2.283037 4.340020 2.388107 0.000000 4.044217 2.382227 2.385550 2.671126 5.130146 1.399070 1.391700 0.000000 2.388787 4.615529 4.381389 3.731349 1.408253 5.883942 5.708717 6.392627 0.000000 2.487288 4.448170 2.968645 3.137476 1.403770 5.381030 4.248723 5.339474 2.419357 0.000000 4.695384 2.418729 4.242814 3.654235 6.071834 1.500623 3.786771 2.535450 6.993997 6.789969 0.000000 4.771237 4.237163 2.418860 3.642449 5.262415 3.789520 1.499975 2.531802 6.670303 4.784460 5.066430 0.000000 3.676997 5.945447 5.383439 4.952374 2.431834 7.177608 6.727108 7.561956 1.388854 2.793655 8.345111 7.497647 0.000000 3.738570 5.818163 4.320054 4.524312 2.421426 6.776127 5.552034 6.703516 2.773448 1.395400 8.178527 5.896550 2.401568 0.000000 4.217891 6.467204 5.372074 5.287742 2.818661 7.575963 6.674120 7.709368 2.418720 2.431784 8.882721 7.176791 1.396943 1.392988 0.000000 1.011557 2.318595 3.207858 1.992045 2.048021 3.651888 4.275081 4.492138 2.482707 3.348778 4.581542 5.603658 3.869761 4.469096 4.693711 0.000000 5.126065 3.361336 3.366300 3.753145 6.198498 2.165864 2.160971 1.082018 7.472628 6.334822 2.772523 2.773203 8.629692 7.675044 8.731676 5.550503 0.000000 2.583411 4.539757 4.860303 3.946410 2.159349 5.867351 6.124179 6.595637 1.085977 3.403178 6.790590 7.247644 2.146995 3.859422 3.400702 2.227536 7.673150 0.000000 2.747028 4.240382 2.283809 2.893040 2.151937 4.944817 3.426787 4.652095 3.398510 1.078190 6.421251 3.770077 3.871842 2.154033 3.407312 3.735997 5.574641 4.296537 0.000000 4.869100 2.719121 4.717825 3.988094 6.248674 2.138669 4.401496 3.245145 7.054967 7.071021 1.094309 5.711115 8.419033 8.434799 9.047098 4.622916 3.523951 6.755421 6.793834 0.000000 4.857665 2.708956 4.719041 3.982039 6.238932 2.139188 4.409381 3.255376 7.043545 7.063931 1.094149 5.722755 8.408475 8.427866 9.038512 4.607237 3.539938 6.742215 6.788636 1.762007 0.000000 5.607063 3.339779 4.779173 4.443867 6.946521 2.157272 4.032321 2.649512 7.954946 7.531679 1.091061 5.085290 9.281731 8.927073 9.728910 5.593459 2.434638 7.816332 7.041636 1.776940 1.777499 0.000000 5.670962 4.777755 3.343394 4.437769 6.281573 4.041111 2.157501 2.651113 7.684858 5.867173 5.090472 1.090989 8.559511 6.987279 8.265926 6.429061 2.440580 8.203624 4.859984 5.776947 5.795045 4.874530 0.000000 4.953060 4.710109 2.712968 3.970701 5.268108 4.403496 2.137620 3.242389 6.656399 4.636590 5.712138 1.094444 7.374544 5.633139 6.944787 5.836370 3.527444 7.311452 3.603503 6.451603 6.215796 5.773525 1.777638 0.000000 4.945880 4.710718 2.705977 3.966446 5.256313 4.408620 2.137965 3.249325 6.642446 4.624094 5.719482 1.094325 7.358412 5.618113 6.928182 5.830306 3.538346 7.298289 3.593995 6.210960 6.464940 5.787479 1.778000 1.761579 0.000000 4.528158 6.743714 6.400248 5.861041 3.408404 8.021990 7.742958 8.509692 2.139642 3.878385 9.100067 8.562710 1.084797 3.389993 2.157474 4.533142 9.586109 2.459414 4.956575 9.110803 9.099390 10.079616 9.617681 8.446146 8.429274 0.000000 4.619842 6.545217 4.748010 5.208586 3.396907 7.374526 5.847490 7.111033 3.858486 2.139386 8.828769 5.917200 3.388842 1.085085 2.150840 5.432254 8.007342 4.944464 2.464256 9.140016 9.134567 9.492947 6.988590 5.556040 5.541455 4.293470 0.000000 5.301680 7.550172 6.380625 6.360296 3.902682 8.648745 7.657926 8.739908 3.402225 3.413713 9.964759 8.054126 2.159925 2.157604 1.084023 5.755644 9.746750 4.296798 4.302524 10.126341 10.118050 10.803628 9.144847 7.765842 7.748345 2.494049 2.487058 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:-.5101,-1.0272,-.0036;1.7466,-1.3501,-.0025;.8707,.8775,.001;.7389,-.4528,-.0015;-1.8032,-.4851,-.0017;2.9903,-.8636,-.0011;2.1242,1.3619,.0026;3.2285,.515,.0014;-2.8686,-1.406,.0049;-2.0979,.8873,-.007;4.1105,-1.8621,-.0008;2.263,2.8555,.0045;-4.1866,-.9679,.0063;-3.4276,1.3106,-.0054;-4.4799,.3979,.0013;-.4677,-2.0378,-.0033;4.2369,.9076,.0026;-2.6528,-2.4703,.009;-1.2939,1.6057,-.0123;4.0452,-2.4981,.8873;4.0311,-2.5158,-.8745;5.0862,-1.3741,-.0128;3.3091,3.1649,.0147;1.7779,3.2772,-.8813;1.76,3.2772,.8802;-4.9881,-1.6989,.0115;-3.6347,2.3757,-.0095;-5.5085,.7403,.0026; 1.3679201 0.3214251 0.2611109 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= 8.93D-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 -629.594611855488 -629.594611855 1 6.267632964093e+02 -3.273801562330e+03 1.112247381543e+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 6.26D-02. 84 vectors produced by pass 3 Test12= 2.16D-14 1.15D-09 XBig12= 7.41D-04 2.89D-03. 84 vectors produced by pass 4 Test12= 2.16D-14 1.15D-09 XBig12= 1.39D-06 1.03D-04. 75 vectors produced by pass 5 Test12= 2.16D-14 1.15D-09 XBig12= 2.26D-09 4.16D-06. 31 vectors produced by pass 6 Test12= 2.16D-14 1.15D-09 XBig12= 3.07D-12 1.58D-07. 3 vectors produced by pass 7 Test12= 2.16D-14 1.15D-09 XBig12= 3.54D-15 6.43D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 529 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 239.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 340.298 -2.781 250.810 -0.067 -0.163 128.180 346.830 -3.183 286.340 -0.096 -0.202 146.176 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT8646.400S 2023-01-11T23:28:57.000 -14.34914 -14.31012 -14.30746 -10.28052 -10.22990 -10.22958 -10.22522 -10.17511 -10.17375 -10.17370 -10.16994 -10.16755 -10.16735 -10.16450 -10.16414 -1.01130 -0.93912 -0.89772 -0.85230 -0.80028 -0.75008 -0.74708 -0.73725 -0.70346 -0.65614 -0.62513 -0.60149 -0.58836 -0.54118 -0.53208 -0.50712 -0.48747 -0.47122 -0.46043 -0.44300 -0.43535 -0.42105 -0.42067 -0.41594 -0.41182 -0.40072 -0.39143 -0.37960 -0.37547 -0.36540 -0.34603 -0.33184 -0.31298 -0.30175 -0.27167 -0.25872 -0.25731 -0.21179 -0.04195 -0.02739 -0.01462 0.00359 0.01533 0.01629 0.02024 0.03030 0.03548 0.04092 0.04432 0.05067 0.05240 0.05928 0.06311 0.06925 0.07520 0.07672 0.07945 0.08248 0.09076 0.09623 0.10520 0.10926 0.11144 0.11609 0.12142 0.12866 0.13078 0.13249 0.13768 0.13910 0.14126 0.15333 0.15352 0.16247 0.16843 0.17421 0.17685 0.17783 0.17824 0.18349 0.19257 0.19330 0.19693 0.20183 0.20461 0.20788 0.21605 0.21687 0.21726 0.22255 0.22714 0.22839 0.23433 0.23587 0.24119 0.24184 0.24402 0.24808 0.25378 0.25570 0.26260 0.26623 0.26646 0.27458 0.27743 0.28162 0.28832 0.28884 0.29293 0.30193 0.31261 0.31649 0.32519 0.32960 0.33529 0.34280 0.34620 0.34910 0.35623 0.36327 0.37766 0.38808 0.39179 0.40647 0.41263 0.41557 0.43906 0.44429 0.44950 0.47620 0.48150 0.48621 0.49791 0.52943 0.53319 0.53764 0.54239 0.54821 0.55334 0.56713 0.57095 0.57356 0.57758 0.58291 0.59082 0.59603 0.60725 0.60792 0.60948 0.62289 0.62543 0.63698 0.64261 0.64742 0.64920 0.66538 0.67109 0.69302 0.69631 0.69795 0.71038 0.71138 0.71249 0.73128 0.74044 0.74394 0.75369 0.76156 0.77296 0.80140 0.81183 0.81410 0.82588 0.82958 0.84018 0.84862 0.86293 0.86951 0.87476 0.88345 0.89273 0.90545 0.90684 0.92017 0.93198 0.93263 0.93467 0.95930 0.97084 0.97898 0.98517 0.99733 1.00253 1.01334 1.02098 1.02710 1.03801 1.06031 1.07511 1.08252 1.08763 1.10575 1.11900 1.12101 1.13471 1.16009 1.16824 1.20540 1.20589 1.23887 1.24695 1.25759 1.32446 1.34382 1.37180 1.37272 1.38427 1.40249 1.41377 1.45896 1.46334 1.48449 1.49928 1.51041 1.51322 1.52391 1.53608 1.55524 1.56021 1.56224 1.56432 1.56802 1.57043 1.57503 1.59476 1.61656 1.62077 1.63074 1.64837 1.66055 1.66812 1.66963 1.69685 1.70017 1.72967 1.73573 1.74670 1.76152 1.78455 1.78620 1.79137 1.81799 1.82486 1.83404 1.83487 1.85404 1.87150 1.89649 1.92101 1.92798 1.93334 1.94748 1.95901 1.96654 1.97009 1.98364 2.00899 2.01008 2.02633 2.04560 2.06229 2.06681 2.07095 2.08445 2.15930 2.16506 2.17140 2.17820 2.21237 2.21556 2.23341 2.26193 2.29838 2.30715 2.33157 2.35334 2.35643 2.40043 2.40132 2.40690 2.42065 2.43733 2.44147 2.46023 2.47792 2.48817 2.51005 2.52611 2.52693 2.54595 2.56524 2.58076 2.60155 2.62328 2.63149 2.64105 2.64690 2.66743 2.67696 2.68714 2.70491 2.72822 2.73114 2.74765 2.75452 2.76800 2.77013 2.78209 2.78759 2.79317 2.79814 2.81114 2.83215 2.84476 2.85678 2.88035 2.90451 2.90989 2.91101 2.94504 2.95649 2.95752 2.98253 3.00645 3.01450 3.02821 3.06805 3.08047 3.11765 3.19843 3.21972 3.27759 3.29532 3.35039 3.37679 3.42731 3.45622 3.50983 3.52291 3.54367 3.56634 3.64923 3.69750 3.72059 3.79662 3.79801 3.82654 3.83879 3.90330 3.91293 3.93632 3.94050 3.95456 3.99155 4.02246 4.06015 4.16041 4.19576 4.25297 4.37707 4.44177 4.54893 4.77855 4.85544 4.94346 5.33008 5.34234 23.64296 23.76126 23.89299 23.92099 23.95837 23.96359 23.96903 24.02240 24.06675 24.10540 24.11082 24.19850 35.60711 35.70867 35.72603 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 -0.251184 -0.105023 -0.202104 -0.240125 -0.411057 0.571481 0.748362 -0.880367 -0.335173 0.724867 -0.435150 -0.521308 -0.414929 -0.597072 -0.007251 0.357773 0.156682 0.147605 0.192424 0.174952 0.173870 0.164790 0.164675 0.178398 0.177678 0.158158 0.155148 0.153882 -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 0.106589 -0.105023 -0.202104 -0.240125 -0.411057 0.571481 0.748362 -0.723685 -0.187568 0.917291 0.078461 -0.000557 -0.256772 -0.441924 0.146631 0.00000 1.06643945e+00 3.33246763e-02 2.40669353e-03 3.40298168e+02 -2.78072735e+00 2.50809958e+02 -6.65606447e-02 -1.62514194e-01 1.28179646e+02 -41.8150 -13.4289 -7.2962 0.0005 0.0007 0.0009 2.2613 12.7202 40.9785 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 -41.1410 5.8051 40.9594 84.2157 101.5720 167.4867 175.2043 215.6486 252.2205 253.5637 268.8761 335.0028 417.1311 466.4270 515.0027 549.3118 562.8868 564.7439 573.4722 624.0737 633.5956 654.7361 702.7581 741.1289 764.0763 800.8482 837.5027 843.1999 846.4039 911.1536 972.2458 985.2724 985.6607 1000.4348 1008.6276 1012.0955 1041.7134 1050.3077 1052.6917 1060.0621 1089.0315 1120.7343 1181.0522 1202.0237 1211.0493 1243.7352 1272.7354 1324.9205 1357.7864 1362.1705 1387.5911 1400.8820 1409.0435 1456.0548 1463.1418 1463.9289 1469.2189 1473.1933 1489.3527 1523.7714 1560.9510 1586.3739 1610.9174 1630.3519 1640.0957 3030.1758 3031.0192 3085.4409 3087.5160 3118.2155 3119.7857 3157.9107 3164.9960 3174.5115 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -629.5946119 4.555E-9 3.595E-5 0.228268 0.241049 -629.3535628 -629.3526186 -629.4083609 8.9850319,0.330137,-9.3151689,2.0963674,-0.0056324,-0.0336295 C01 [X(C12H13N3)] 1.0478955 -0.2007933 0.0025444 -3.4515429 0.5343345 -0.0006768 0.3174053 -0.5235856 -0.0008038 -0.0023272 -0.0026675 -0.4079342 -2.1996383 0.0079503 -0.0021773 0.7623533 -0.8992939 -0.0000604 -0.0011233 -0.0002647 -0.3942815 -1.8102808 0.0921248 -0.0012459 -1.0628939 -0.8281657 -0.0015037 -0.00429 -0.0004696 -0.3626569 3.8384553 -0.2127481 0.0033256 0.7300443 0.6475981 0.0011905 0.0037677 0.0016754 0.376008 1.9267996 -0.7147481 -0.0016872 -1.3034747 0.572549 0.0000173 -0.0037887 0.0008979 0.1184602 1.3705728 0.1870953 0.0027743 -0.1642852 1.3699135 -0.0003428 0.004577 -0.0011768 0.0999786 1.2779918 -0.4098 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0.0002228 0.0005808 0.0001113 0.1982468 334.8278276|-21.6180359|256.2803627|-0.0709241|-0.1301504|128.1795818 0.000146515 -0.000040624 0.000043559 0.000041920 -0.000067762 -0.000000840 -0.000069713 -0.000044601 0.000007771 -0.000035687 0.000116763 -0.000042984 -0.000082517 -0.000005818 -0.000018809 -0.000074613 -0.000028809 0.000005923 0.000135346 -0.000013444 -0.000000357 -0.000063354 0.000055429 0.000009314 0.000050820 -0.000028792 -0.000000181 -0.000000029 0.000048604 0.000002378 -0.000012703 -0.000032701 -0.000002331 -0.000024514 0.000020952 -0.000009664 -0.000029991 0.000009845 0.000000027 0.000046171 0.000027755 -0.000001120 -0.000013035 -0.000011625 -0.000000094 -0.000014767 -0.000010183 -0.000000921 0.000009371 -0.000004040 -0.000003272 -0.000004871 0.000000119 0.000000075 0.000018898 -0.000009893 0.000000283 -0.000004662 -0.000001224 0.000006440 -0.000006299 -0.000003673 -0.000002248 -0.000003279 0.000001823 -0.000000347 0.000007581 -0.000005053 -0.000002634 -0.000001476 -0.000002764 0.000001604 0.000007000 -0.000005337 0.000008777 -0.000009194 0.000011455 0.000000204 -0.000008123 0.000012232 -0.000000598 -0.000004794 0.000011367 0.000000044 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:-.6939,-.8792,-.0029;1.4374,-1.688,-.0016;1.0701,.6772,.0022;.6505,-.592,-.0005;-1.8371,-.0674,-.001;2.7574,-1.4854,.0001;2.3992,.8757,.004;3.2915,-.1923,.0029;-3.0782,-.7328,.0053;-1.8245,1.3363,-.0062;3.632,-2.7048,.0004;2.8614,2.3027,.0063;-4.2684,-.017,.0066;-3.0293,2.0402,-.0046;-4.2558,1.3798,.0018;-.8737,-1.8747,-.0028;4.3613,-.0299,.0042;-3.1005,-1.8186,.0092;-.8827,1.8613,-.0112;3.4291,-3.3112,.8884;3.4117,-3.3252,-.8735;4.6909,-2.442,-.0114;3.9499,2.3758,.0166;2.4805,2.8205,-.8795;2.4627,2.8241,.8819;-5.2104,-.555,.0116;-2.9984,3.1248,-.0086;-5.1845,1.939,.003; Gaussian 16 11-Jan-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(C12H13N3)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 186.14849999999996 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:-.6939,-.8792,-.0029;1.4374,-1.688,-.0016;1.0701,.6772,.0022;.6505,-.592,-.0005;-1.8371,-.0674,-.001;2.7574,-1.4854,.0001;2.3992,.8757,.004;3.2915,-.1923,.0029;-3.0782,-.7328,.0053;-1.8245,1.3363,-.0062;3.632,-2.7048,.0004;2.8614,2.3027,.0063;-4.2684,-.017,.0066;-3.0293,2.0402,-.0046;-4.2558,1.3798,.0018;-.8737,-1.8747,-.0028;4.3613,-.0299,.0042;-3.1005,-1.8186,.0092;-.8827,1.8613,-.0112;3.4291,-3.3112,.8884;3.4117,-3.3252,-.8735;4.6909,-2.442,-.0114;3.9499,2.3758,.0166;2.4805,2.8205,-.8795;2.4627,2.8241,.8819;-5.2104,-.555,.0116;-2.9984,3.1248,-.0086;-5.1845,1.9389,.003; oldchk=/home/apulgar/almacen/pesticidas/D/pyrimethanil/gaussian/octanol/CONF4/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 CONF4 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 53 905.2209486754 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 -0.0203399748 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.279626 0.000000 2.352494 2.393590 0.000000 1.374738 1.349243 1.336800 0.000000 1.402098 3.653587 3.001032 2.542294 0.000000 3.504161 1.335472 2.742981 2.288507 4.808343 0.000000 3.556293 2.738200 1.343863 2.283037 4.340020 2.388107 0.000000 4.044217 2.382227 2.385550 2.671126 5.130146 1.399070 1.391700 0.000000 2.388787 4.615529 4.381389 3.731349 1.408253 5.883942 5.708717 6.392627 0.000000 2.487288 4.448170 2.968645 3.137476 1.403770 5.381030 4.248723 5.339474 2.419357 0.000000 4.695384 2.418729 4.242814 3.654235 6.071834 1.500623 3.786771 2.535450 6.993997 6.789969 0.000000 4.771237 4.237163 2.418860 3.642449 5.262415 3.789520 1.499975 2.531802 6.670303 4.784460 5.066430 0.000000 3.676997 5.945447 5.383439 4.952374 2.431834 7.177608 6.727108 7.561956 1.388854 2.793655 8.345111 7.497647 0.000000 3.738570 5.818163 4.320054 4.524312 2.421426 6.776127 5.552034 6.703516 2.773448 1.395400 8.178527 5.896550 2.401568 0.000000 4.217891 6.467204 5.372074 5.287742 2.818661 7.575963 6.674120 7.709368 2.418720 2.431784 8.882721 7.176791 1.396943 1.392988 0.000000 1.011557 2.318595 3.207858 1.992045 2.048021 3.651888 4.275081 4.492138 2.482707 3.348778 4.581542 5.603658 3.869761 4.469096 4.693711 0.000000 5.126065 3.361336 3.366300 3.753145 6.198498 2.165864 2.160971 1.082018 7.472628 6.334822 2.772523 2.773203 8.629692 7.675044 8.731676 5.550503 0.000000 2.583411 4.539757 4.860303 3.946410 2.159349 5.867351 6.124179 6.595637 1.085977 3.403178 6.790590 7.247644 2.146995 3.859422 3.400702 2.227536 7.673150 0.000000 2.747028 4.240382 2.283809 2.893040 2.151937 4.944817 3.426787 4.652095 3.398510 1.078190 6.421251 3.770077 3.871842 2.154033 3.407312 3.735997 5.574641 4.296537 0.000000 4.869100 2.719121 4.717825 3.988094 6.248674 2.138669 4.401496 3.245145 7.054967 7.071021 1.094309 5.711115 8.419033 8.434799 9.047098 4.622916 3.523951 6.755421 6.793834 0.000000 4.857665 2.708956 4.719041 3.982039 6.238932 2.139188 4.409381 3.255376 7.043545 7.063931 1.094149 5.722755 8.408475 8.427866 9.038512 4.607237 3.539938 6.742215 6.788636 1.762007 0.000000 5.607063 3.339779 4.779173 4.443867 6.946521 2.157272 4.032321 2.649512 7.954946 7.531679 1.091061 5.085290 9.281731 8.927073 9.728910 5.593459 2.434638 7.816332 7.041636 1.776940 1.777499 0.000000 5.670962 4.777755 3.343394 4.437769 6.281573 4.041111 2.157501 2.651113 7.684858 5.867173 5.090472 1.090989 8.559511 6.987279 8.265926 6.429061 2.440580 8.203624 4.859984 5.776947 5.795045 4.874530 0.000000 4.953060 4.710109 2.712968 3.970701 5.268108 4.403496 2.137620 3.242389 6.656399 4.636590 5.712138 1.094444 7.374544 5.633139 6.944787 5.836370 3.527444 7.311452 3.603503 6.451603 6.215796 5.773525 1.777638 0.000000 4.945880 4.710718 2.705977 3.966446 5.256313 4.408620 2.137965 3.249325 6.642446 4.624094 5.719482 1.094325 7.358412 5.618113 6.928182 5.830306 3.538346 7.298289 3.593995 6.210960 6.464940 5.787479 1.778000 1.761579 0.000000 4.528158 6.743714 6.400248 5.861041 3.408404 8.021990 7.742958 8.509692 2.139642 3.878385 9.100067 8.562710 1.084797 3.389993 2.157474 4.533142 9.586109 2.459414 4.956575 9.110803 9.099390 10.079616 9.617681 8.446146 8.429274 0.000000 4.619842 6.545217 4.748010 5.208586 3.396907 7.374526 5.847490 7.111033 3.858486 2.139386 8.828769 5.917200 3.388842 1.085085 2.150840 5.432254 8.007342 4.944464 2.464256 9.140016 9.134567 9.492947 6.988590 5.556040 5.541455 4.293470 0.000000 5.301680 7.550172 6.380625 6.360296 3.902682 8.648745 7.657926 8.739908 3.402225 3.413713 9.964759 8.054126 2.159925 2.157604 1.084023 5.755644 9.746750 4.296798 4.302524 10.126341 10.118050 10.803628 9.144847 7.765842 7.748345 2.494049 2.487058 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:-.5101,-1.0272,-.0036;1.7466,-1.3501,-.0025;.8707,.8775,.001;.7389,-.4528,-.0015;-1.8032,-.4851,-.0017;2.9903,-.8636,-.0011;2.1242,1.3619,.0026;3.2285,.515,.0014;-2.8686,-1.406,.0049;-2.0979,.8873,-.007;4.1105,-1.8621,-.0008;2.263,2.8555,.0045;-4.1866,-.9679,.0063;-3.4276,1.3106,-.0054;-4.4799,.3979,.0013;-.4677,-2.0378,-.0033;4.2369,.9076,.0026;-2.6528,-2.4703,.009;-1.2939,1.6057,-.0123;4.0452,-2.4981,.8873;4.0311,-2.5158,-.8745;5.0862,-1.3741,-.0128;3.3091,3.1649,.0147;1.7779,3.2772,-.8813;1.76,3.2772,.8802;-4.9881,-1.6989,.0115;-3.6347,2.3757,-.0095;-5.5085,.7403,.0026; 1.3679201 0.3214251 0.2611109 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= 8.93D-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 -629.594611855461 -629.594611855 1 6.267632980594e+02 -3.273801558976e+03 1.112247376539e+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. PT120.300S 2023-01-11T23:29:13.000 -14.34914 -14.31012 -14.30746 -10.28052 -10.22990 -10.22958 -10.22522 -10.17511 -10.17375 -10.17370 -10.16994 -10.16755 -10.16735 -10.16450 -10.16414 -1.01130 -0.93912 -0.89772 -0.85230 -0.80028 -0.75008 -0.74708 -0.73725 -0.70346 -0.65614 -0.62513 -0.60149 -0.58836 -0.54118 -0.53208 -0.50712 -0.48747 -0.47122 -0.46043 -0.44300 -0.43535 -0.42105 -0.42067 -0.41594 -0.41182 -0.40072 -0.39143 -0.37960 -0.37547 -0.36540 -0.34603 -0.33184 -0.31298 -0.30175 -0.27167 -0.25872 -0.25731 -0.21179 -0.04195 -0.02739 -0.01462 0.00359 0.01533 0.01629 0.02024 0.03030 0.03548 0.04092 0.04432 0.05067 0.05240 0.05928 0.06311 0.06925 0.07520 0.07672 0.07945 0.08248 0.09076 0.09623 0.10520 0.10926 0.11144 0.11609 0.12142 0.12866 0.13078 0.13249 0.13768 0.13910 0.14126 0.15333 0.15352 0.16247 0.16843 0.17421 0.17685 0.17783 0.17824 0.18349 0.19257 0.19330 0.19693 0.20183 0.20461 0.20788 0.21605 0.21687 0.21726 0.22255 0.22714 0.22839 0.23433 0.23587 0.24119 0.24184 0.24402 0.24808 0.25378 0.25570 0.26260 0.26623 0.26646 0.27458 0.27743 0.28162 0.28832 0.28884 0.29293 0.30193 0.31261 0.31649 0.32519 0.32960 0.33529 0.34280 0.34620 0.34910 0.35623 0.36327 0.37766 0.38808 0.39179 0.40647 0.41263 0.41557 0.43906 0.44429 0.44950 0.47620 0.48150 0.48621 0.49791 0.52943 0.53319 0.53764 0.54239 0.54821 0.55334 0.56713 0.57095 0.57356 0.57758 0.58291 0.59082 0.59603 0.60725 0.60792 0.60948 0.62289 0.62543 0.63698 0.64261 0.64742 0.64920 0.66538 0.67109 0.69302 0.69631 0.69795 0.71038 0.71138 0.71249 0.73128 0.74044 0.74394 0.75369 0.76156 0.77296 0.80140 0.81183 0.81410 0.82588 0.82958 0.84018 0.84862 0.86293 0.86951 0.87476 0.88345 0.89273 0.90545 0.90684 0.92017 0.93198 0.93263 0.93467 0.95930 0.97084 0.97898 0.98517 0.99733 1.00253 1.01334 1.02098 1.02710 1.03801 1.06031 1.07511 1.08252 1.08763 1.10575 1.11900 1.12101 1.13471 1.16009 1.16824 1.20540 1.20589 1.23887 1.24695 1.25759 1.32446 1.34382 1.37180 1.37272 1.38427 1.40249 1.41377 1.45896 1.46334 1.48449 1.49928 1.51041 1.51322 1.52391 1.53608 1.55524 1.56021 1.56224 1.56432 1.56802 1.57043 1.57503 1.59476 1.61656 1.62077 1.63074 1.64837 1.66055 1.66812 1.66963 1.69685 1.70017 1.72967 1.73573 1.74670 1.76152 1.78455 1.78620 1.79137 1.81799 1.82486 1.83404 1.83487 1.85404 1.87150 1.89649 1.92101 1.92798 1.93334 1.94748 1.95901 1.96654 1.97009 1.98364 2.00899 2.01008 2.02633 2.04560 2.06229 2.06681 2.07095 2.08445 2.15930 2.16506 2.17140 2.17820 2.21237 2.21556 2.23341 2.26193 2.29838 2.30715 2.33157 2.35334 2.35643 2.40043 2.40132 2.40690 2.42065 2.43733 2.44147 2.46023 2.47792 2.48817 2.51005 2.52611 2.52693 2.54595 2.56524 2.58076 2.60155 2.62328 2.63149 2.64105 2.64690 2.66743 2.67696 2.68714 2.70491 2.72822 2.73114 2.74765 2.75452 2.76800 2.77013 2.78209 2.78759 2.79317 2.79814 2.81114 2.83215 2.84476 2.85678 2.88035 2.90451 2.90989 2.91101 2.94504 2.95649 2.95752 2.98253 3.00645 3.01450 3.02821 3.06805 3.08047 3.11765 3.19843 3.21972 3.27759 3.29532 3.35039 3.37679 3.42731 3.45622 3.50983 3.52291 3.54367 3.56634 3.64923 3.69750 3.72059 3.79662 3.79801 3.82654 3.83879 3.90330 3.91293 3.93632 3.94050 3.95456 3.99155 4.02246 4.06015 4.16041 4.19576 4.25297 4.37707 4.44177 4.54893 4.77855 4.85544 4.94346 5.33008 5.34234 23.64296 23.76126 23.89299 23.92099 23.95837 23.96359 23.96903 24.02240 24.06675 24.10540 24.11082 24.19850 35.60711 35.70867 35.72603 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 -0.251184 -0.105022 -0.202105 -0.240125 -0.411057 0.571481 0.748361 -0.880367 -0.335173 0.724867 -0.435150 -0.521308 -0.414929 -0.597071 -0.007251 0.357773 0.156682 0.147605 0.192424 0.174952 0.173870 0.164790 0.164675 0.178398 0.177678 0.158157 0.155148 0.153882 -0.00000 2.7106 0.0847 0.0061 2.7120 -71.3428 -79.4619 -94.1962 5.0349 -0.0012 -0.0489 10.3242 2.2051 -12.5292 5.0349 -0.0012 -0.0489 44.3540 5.6250 0.0102 -1.8663 -2.2836 0.2246 15.5156 -0.7224 0.0052 0.0964 -3932.1861 -1082.0899 -121.6605 0.4038 -0.6287 39.7342 -0.1716 0.1034 -0.0789 -829.4381 -834.6352 -214.1477 -0.5473 0.0201 -5.8534 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-ESTREMERA APULGAR 2023-01-11T00:00:00.000 0 Wavefunction pyrimethanil CONF4 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-629.5946119 RMSD=8.766e-09 Dipole=1.0478951,-0.2007986,0.0025444 Quadrupole=8.9850434,0.3301354,-9.3151788,2.0963639,-0.0056324,-0.0336295 PG=C01 [X(C12H13N3)] 0 -0.6939186076 -0.8792139879 -0.0029051472 0 1.4374036229 -1.6880142212 -0.0015883551 0 1.0700853858 0.6772208611 0.0022408852 0 0.6504830893 -0.592015609 -0.0005452544 0 -1.8370962493 -0.0674126502 -0.0010241722 0 2.757413071 -1.4853851342 0.0001006222 0 2.3992093011 0.8757017338 0.0040455285 0 3.2915283523 -0.1922844922 0.0028604103 0 -3.0782028482 -0.7328376147 0.0052779477 0 -1.8244626139 1.3362908459 -0.0061676764 0 3.6320489318 -2.7047626416 0.0003999803 0 2.8613616236 2.3027038867 0.0062622741 0 -4.2683963943 -0.017049773 0.0066186034 0 -3.0293301786 2.040161729 -0.0046027682 0 -4.2558433417 1.3798282658 0.0018018727 0 -0.8736657784 -1.8746726276 -0.0027670988 0 4.3612861144 -0.0298645905 0.0042167867 0 -3.1004628691 -1.8185798068 0.0091960056 0 -0.8827458029 1.8613037226 -0.0111854328 0 3.4290640283 -3.3112469426 0.8883675072 0 3.4117159147 -3.3251778092 -0.8734993687 0 4.690938073 -2.4420311094 -0.011439983 0 3.9498531039 2.3757533012 0.0166339928 0 2.4804672888 2.8204592664 -0.8795460929 0 2.4627288382 2.8240751019 0.8819400363 0 -5.2104279137 -0.5549500919 0.0115863228 0 -2.9984330307 3.1247990214 -0.0085670546 0 -5.1845456381 1.9389500549 0.0029637929 Gaussian 16 11-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:-.6939,-.8792,-.0029;1.4374,-1.688,-.0016;1.0701,.6772,.0022;.6505,-.592,-.0005;-1.8371,-.0674,-.001;2.7574,-1.4854,.0001;2.3992,.8757,.004;3.2915,-.1923,.0029;-3.0782,-.7328,.0053;-1.8245,1.3363,-.0062;3.632,-2.7048,.0004;2.8614,2.3027,.0063;-4.2684,-.017,.0066;-3.0293,2.0402,-.0046;-4.2558,1.3798,.0018;-.8737,-1.8747,-.0028;4.3613,-.0299,.0042;-3.1005,-1.8186,.0092;-.8827,1.8613,-.0112;3.4291,-3.3112,.8884;3.4117,-3.3252,-.8735;4.6909,-2.442,-.0114;3.9499,2.3758,.0166;2.4805,2.8205,-.8795;2.4627,2.8241,.8819;-5.2104,-.555,.0116;-2.9984,3.1248,-.0086;-5.1845,1.9389,.003; oldchk=/home/apulgar/almacen/pesticidas/D/pyrimethanil/gaussian/octanol/CONF4/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 CONF4 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 53 905.2209486754 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 -0.0203399748 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.279626 0.000000 2.352494 2.393590 0.000000 1.374738 1.349243 1.336800 0.000000 1.402098 3.653587 3.001032 2.542294 0.000000 3.504161 1.335472 2.742981 2.288507 4.808343 0.000000 3.556293 2.738200 1.343863 2.283037 4.340020 2.388107 0.000000 4.044217 2.382227 2.385550 2.671126 5.130146 1.399070 1.391700 0.000000 2.388787 4.615529 4.381389 3.731349 1.408253 5.883942 5.708717 6.392627 0.000000 2.487288 4.448170 2.968645 3.137476 1.403770 5.381030 4.248723 5.339474 2.419357 0.000000 4.695384 2.418729 4.242814 3.654235 6.071834 1.500623 3.786771 2.535450 6.993997 6.789969 0.000000 4.771237 4.237163 2.418860 3.642449 5.262415 3.789520 1.499975 2.531802 6.670303 4.784460 5.066430 0.000000 3.676997 5.945447 5.383439 4.952374 2.431834 7.177608 6.727108 7.561956 1.388854 2.793655 8.345111 7.497647 0.000000 3.738570 5.818163 4.320054 4.524312 2.421426 6.776127 5.552034 6.703516 2.773448 1.395400 8.178527 5.896550 2.401568 0.000000 4.217891 6.467204 5.372074 5.287742 2.818661 7.575963 6.674120 7.709368 2.418720 2.431784 8.882721 7.176791 1.396943 1.392988 0.000000 1.011557 2.318595 3.207858 1.992045 2.048021 3.651888 4.275081 4.492138 2.482707 3.348778 4.581542 5.603658 3.869761 4.469096 4.693711 0.000000 5.126065 3.361336 3.366300 3.753145 6.198498 2.165864 2.160971 1.082018 7.472628 6.334822 2.772523 2.773203 8.629692 7.675044 8.731676 5.550503 0.000000 2.583411 4.539757 4.860303 3.946410 2.159349 5.867351 6.124179 6.595637 1.085977 3.403178 6.790590 7.247644 2.146995 3.859422 3.400702 2.227536 7.673150 0.000000 2.747028 4.240382 2.283809 2.893040 2.151937 4.944817 3.426787 4.652095 3.398510 1.078190 6.421251 3.770077 3.871842 2.154033 3.407312 3.735997 5.574641 4.296537 0.000000 4.869100 2.719121 4.717825 3.988094 6.248674 2.138669 4.401496 3.245145 7.054967 7.071021 1.094309 5.711115 8.419033 8.434799 9.047098 4.622916 3.523951 6.755421 6.793834 0.000000 4.857665 2.708956 4.719041 3.982039 6.238932 2.139188 4.409381 3.255376 7.043545 7.063931 1.094149 5.722755 8.408475 8.427866 9.038512 4.607237 3.539938 6.742215 6.788636 1.762007 0.000000 5.607063 3.339779 4.779173 4.443867 6.946521 2.157272 4.032321 2.649512 7.954946 7.531679 1.091061 5.085290 9.281731 8.927073 9.728910 5.593459 2.434638 7.816332 7.041636 1.776940 1.777499 0.000000 5.670962 4.777755 3.343394 4.437769 6.281573 4.041111 2.157501 2.651113 7.684858 5.867173 5.090472 1.090989 8.559511 6.987279 8.265926 6.429061 2.440580 8.203624 4.859984 5.776947 5.795045 4.874530 0.000000 4.953060 4.710109 2.712968 3.970701 5.268108 4.403496 2.137620 3.242389 6.656399 4.636590 5.712138 1.094444 7.374544 5.633139 6.944787 5.836370 3.527444 7.311452 3.603503 6.451603 6.215796 5.773525 1.777638 0.000000 4.945880 4.710718 2.705977 3.966446 5.256313 4.408620 2.137965 3.249325 6.642446 4.624094 5.719482 1.094325 7.358412 5.618113 6.928182 5.830306 3.538346 7.298289 3.593995 6.210960 6.464940 5.787479 1.778000 1.761579 0.000000 4.528158 6.743714 6.400248 5.861041 3.408404 8.021990 7.742958 8.509692 2.139642 3.878385 9.100067 8.562710 1.084797 3.389993 2.157474 4.533142 9.586109 2.459414 4.956575 9.110803 9.099390 10.079616 9.617681 8.446146 8.429274 0.000000 4.619842 6.545217 4.748010 5.208586 3.396907 7.374526 5.847490 7.111033 3.858486 2.139386 8.828769 5.917200 3.388842 1.085085 2.150840 5.432254 8.007342 4.944464 2.464256 9.140016 9.134567 9.492947 6.988590 5.556040 5.541455 4.293470 0.000000 5.301680 7.550172 6.380625 6.360296 3.902682 8.648745 7.657926 8.739908 3.402225 3.413713 9.964759 8.054126 2.159925 2.157604 1.084023 5.755644 9.746750 4.296798 4.302524 10.126341 10.118050 10.803628 9.144847 7.765842 7.748345 2.494049 2.487058 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:-.5101,-1.0272,-.0036;1.7466,-1.3501,-.0025;.8707,.8775,.001;.7389,-.4528,-.0015;-1.8032,-.4851,-.0017;2.9903,-.8636,-.0011;2.1242,1.3619,.0026;3.2285,.515,.0014;-2.8686,-1.406,.0049;-2.0979,.8873,-.007;4.1105,-1.8621,-.0008;2.263,2.8555,.0045;-4.1866,-.9679,.0063;-3.4276,1.3106,-.0054;-4.4799,.3979,.0013;-.4677,-2.0378,-.0033;4.2369,.9076,.0026;-2.6528,-2.4703,.009;-1.2939,1.6057,-.0123;4.0452,-2.4981,.8873;4.0311,-2.5158,-.8745;5.0862,-1.3741,-.0128;3.3091,3.1649,.0147;1.7779,3.2772,-.8813;1.76,3.2772,.8802;-4.9881,-1.6989,.0115;-3.6347,2.3757,-.0095;-5.5085,.7403,.0026; 1.3679201 0.3214251 0.2611109 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= 8.93D-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 -629.594611855462 -629.594611855 1 6.267632980594e+02 -3.273801558976e+03 1.112247376539e+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 3.9461 314.20 0.0375 0.000 53 54 0.70155 -629.449597127 2 Singlet-A 4.4646 277.71 0.8151 0.000 53 55 0.69749 3 Singlet-A 4.5556 272.16 0.0058 0.000 52 54 0.70169 4 Singlet-A 4.6337 267.57 0.0514 0.000 51 55 -0.20621 53 56 0.66369 5 Singlet-A 5.1195 242.18 0.0001 0.000 52 55 0.68452 52 59 0.15325 6 Singlet-A 5.1379 241.31 0.0001 0.000 53 57 0.68376 53 58 0.11197 7 Singlet-A 5.3725 230.77 0.0596 0.000 51 54 0.70024 8 Singlet-A 5.5452 223.59 0.0000 0.000 53 57 -0.10759 53 58 0.68721 9 Singlet-A 5.5937 221.65 0.1292 0.000 49 55 0.19522 50 54 0.66276 10 Singlet-A 5.6408 219.80 0.0119 0.000 50 55 -0.11370 50 56 -0.13001 51 55 -0.36774 51 56 -0.17624 53 56 -0.13473 53 59 0.51819 PT4724.100S 2023-01-11T23:39:06.000 -14.34914 -14.31012 -14.30746 -10.28052 -10.22990 -10.22958 -10.22522 -10.17511 -10.17375 -10.17370 -10.16994 -10.16755 -10.16735 -10.16450 -10.16414 -1.01130 -0.93912 -0.89772 -0.85230 -0.80028 -0.75008 -0.74708 -0.73725 -0.70346 -0.65614 -0.62513 -0.60149 -0.58836 -0.54118 -0.53208 -0.50712 -0.48747 -0.47122 -0.46043 -0.44300 -0.43535 -0.42105 -0.42067 -0.41594 -0.41182 -0.40072 -0.39143 -0.37960 -0.37547 -0.36540 -0.34603 -0.33184 -0.31298 -0.30175 -0.27167 -0.25872 -0.25731 -0.21179 -0.04195 -0.02739 -0.01462 0.00359 0.01533 0.01629 0.02024 0.03030 0.03548 0.04092 0.04432 0.05067 0.05240 0.05928 0.06311 0.06925 0.07520 0.07672 0.07945 0.08248 0.09076 0.09623 0.10520 0.10926 0.11144 0.11609 0.12142 0.12866 0.13078 0.13249 0.13768 0.13910 0.14126 0.15333 0.15352 0.16247 0.16843 0.17421 0.17685 0.17783 0.17824 0.18349 0.19257 0.19330 0.19693 0.20183 0.20461 0.20788 0.21605 0.21687 0.21726 0.22255 0.22714 0.22839 0.23433 0.23587 0.24119 0.24184 0.24402 0.24808 0.25378 0.25570 0.26260 0.26623 0.26646 0.27458 0.27743 0.28162 0.28832 0.28884 0.29293 0.30193 0.31261 0.31649 0.32519 0.32960 0.33529 0.34280 0.34620 0.34910 0.35623 0.36327 0.37766 0.38808 0.39179 0.40647 0.41263 0.41557 0.43906 0.44429 0.44950 0.47620 0.48150 0.48621 0.49791 0.52943 0.53319 0.53764 0.54239 0.54821 0.55334 0.56713 0.57095 0.57356 0.57758 0.58291 0.59082 0.59603 0.60725 0.60792 0.60948 0.62289 0.62543 0.63698 0.64261 0.64742 0.64920 0.66538 0.67109 0.69302 0.69631 0.69795 0.71038 0.71138 0.71249 0.73128 0.74044 0.74394 0.75369 0.76156 0.77296 0.80140 0.81183 0.81410 0.82588 0.82958 0.84018 0.84862 0.86293 0.86951 0.87476 0.88345 0.89273 0.90545 0.90684 0.92017 0.93198 0.93263 0.93467 0.95930 0.97084 0.97898 0.98517 0.99733 1.00253 1.01334 1.02098 1.02710 1.03801 1.06031 1.07511 1.08252 1.08763 1.10575 1.11900 1.12101 1.13471 1.16009 1.16824 1.20540 1.20589 1.23887 1.24695 1.25759 1.32446 1.34382 1.37180 1.37272 1.38427 1.40249 1.41377 1.45896 1.46334 1.48449 1.49928 1.51041 1.51322 1.52391 1.53608 1.55524 1.56021 1.56224 1.56432 1.56802 1.57043 1.57503 1.59476 1.61656 1.62077 1.63074 1.64837 1.66055 1.66812 1.66963 1.69685 1.70017 1.72967 1.73573 1.74670 1.76152 1.78455 1.78620 1.79137 1.81799 1.82486 1.83404 1.83487 1.85404 1.87150 1.89649 1.92101 1.92798 1.93334 1.94748 1.95901 1.96654 1.97009 1.98364 2.00899 2.01008 2.02633 2.04560 2.06229 2.06681 2.07095 2.08445 2.15930 2.16506 2.17140 2.17820 2.21237 2.21556 2.23341 2.26193 2.29838 2.30715 2.33157 2.35334 2.35643 2.40043 2.40132 2.40690 2.42065 2.43733 2.44147 2.46023 2.47792 2.48817 2.51005 2.52611 2.52693 2.54595 2.56524 2.58076 2.60155 2.62328 2.63149 2.64105 2.64690 2.66743 2.67696 2.68714 2.70491 2.72822 2.73114 2.74765 2.75452 2.76800 2.77013 2.78209 2.78759 2.79317 2.79814 2.81114 2.83215 2.84476 2.85678 2.88035 2.90451 2.90989 2.91101 2.94504 2.95649 2.95752 2.98253 3.00645 3.01450 3.02821 3.06805 3.08047 3.11765 3.19843 3.21972 3.27759 3.29532 3.35039 3.37679 3.42731 3.45622 3.50983 3.52291 3.54367 3.56634 3.64923 3.69750 3.72059 3.79662 3.79801 3.82654 3.83879 3.90330 3.91293 3.93632 3.94050 3.95456 3.99155 4.02246 4.06015 4.16041 4.19576 4.25297 4.37707 4.44177 4.54893 4.77855 4.85544 4.94346 5.33008 5.34234 23.64296 23.76126 23.89299 23.92099 23.95837 23.96359 23.96903 24.02240 24.06675 24.10540 24.11082 24.19850 35.60711 35.70867 35.72603 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 -0.251184 -0.105022 -0.202105 -0.240125 -0.411057 0.571481 0.748361 -0.880367 -0.335173 0.724867 -0.435150 -0.521308 -0.414929 -0.597071 -0.007251 0.357773 0.156682 0.147605 0.192424 0.174952 0.173870 0.164790 0.164675 0.178398 0.177678 0.158157 0.155148 0.153882 -0.00000 2.7106 0.0847 0.0061 2.7120 -71.3428 -79.4619 -94.1962 5.0349 -0.0012 -0.0489 10.3242 2.2051 -12.5292 5.0349 -0.0012 -0.0489 44.3540 5.6250 0.0102 -1.8663 -2.2836 0.2246 15.5156 -0.7224 0.0052 0.0964 -3932.1861 -1082.0899 -121.6605 0.4038 -0.6287 39.7342 -0.1716 0.1034 -0.0789 -829.4381 -834.6352 -214.1477 -0.5473 0.0201 -5.8534 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-ESTREMERA APULGAR 2023-01-11T00:00:00.000 0 Electronic spectrum pyrimethanil CONF4 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-629.5946119 RMSD=8.225e-09 PG=C01 [X(C12H13N3)] 0 -0.6939186076 -0.8792139879 -0.0029051472 0 1.4374036229 -1.6880142212 -0.0015883551 0 1.0700853858 0.6772208611 0.0022408852 0 0.6504830893 -0.592015609 -0.0005452544 0 -1.8370962493 -0.0674126502 -0.0010241722 0 2.757413071 -1.4853851342 0.0001006222 0 2.3992093011 0.8757017338 0.0040455285 0 3.2915283523 -0.1922844922 0.0028604103 0 -3.0782028482 -0.7328376147 0.0052779477 0 -1.8244626139 1.3362908459 -0.0061676764 0 3.6320489318 -2.7047626416 0.0003999803 0 2.8613616236 2.3027038867 0.0062622741 0 -4.2683963943 -0.017049773 0.0066186034 0 -3.0293301786 2.040161729 -0.0046027682 0 -4.2558433417 1.3798282658 0.0018018727 0 -0.8736657784 -1.8746726276 -0.0027670988 0 4.3612861144 -0.0298645905 0.0042167867 0 -3.1004628691 -1.8185798068 0.0091960056 0 -0.8827458029 1.8613037226 -0.0111854328 0 3.4290640283 -3.3112469426 0.8883675072 0 3.4117159147 -3.3251778092 -0.8734993687 0 4.690938073 -2.4420311094 -0.011439983 0 3.9498531039 2.3757533012 0.0166339928 0 2.4804672888 2.8204592664 -0.8795460929 0 2.4627288382 2.8240751019 0.8819400363 0 -5.2104279137 -0.5549500919 0.0115863228 0 -2.9984330307 3.1247990214 -0.0085670546 0 -5.1845456381 1.9389500549 0.0029637929 Gaussian 16 11-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:-.6939,-.8792,-.0029;1.4374,-1.688,-.0016;1.0701,.6772,.0022;.6505,-.592,-.0005;-1.8371,-.0674,-.001;2.7574,-1.4854,.0001;2.3992,.8757,.004;3.2915,-.1923,.0029;-3.0782,-.7328,.0053;-1.8245,1.3363,-.0062;3.632,-2.7048,.0004;2.8614,2.3027,.0063;-4.2684,-.017,.0066;-3.0293,2.0402,-.0046;-4.2558,1.3798,.0018;-.8737,-1.8747,-.0028;4.3613,-.0299,.0042;-3.1005,-1.8186,.0092;-.8827,1.8613,-.0112;3.4291,-3.3112,.8884;3.4117,-3.3252,-.8735;4.6909,-2.442,-.0114;3.9499,2.3758,.0166;2.4805,2.8205,-.8795;2.4627,2.8241,.8819;-5.2104,-.555,.0116;-2.9984,3.1248,-.0086;-5.1845,1.9389,.003; oldchk=/home/apulgar/almacen/pesticidas/D/pyrimethanil/gaussian/octanol/CONF4/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 CONF4 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 53 905.2209486754 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 -0.0203399748 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.279626 0.000000 2.352494 2.393590 0.000000 1.374738 1.349243 1.336800 0.000000 1.402098 3.653587 3.001032 2.542294 0.000000 3.504161 1.335472 2.742981 2.288507 4.808343 0.000000 3.556293 2.738200 1.343863 2.283037 4.340020 2.388107 0.000000 4.044217 2.382227 2.385550 2.671126 5.130146 1.399070 1.391700 0.000000 2.388787 4.615529 4.381389 3.731349 1.408253 5.883942 5.708717 6.392627 0.000000 2.487288 4.448170 2.968645 3.137476 1.403770 5.381030 4.248723 5.339474 2.419357 0.000000 4.695384 2.418729 4.242814 3.654235 6.071834 1.500623 3.786771 2.535450 6.993997 6.789969 0.000000 4.771237 4.237163 2.418860 3.642449 5.262415 3.789520 1.499975 2.531802 6.670303 4.784460 5.066430 0.000000 3.676997 5.945447 5.383439 4.952374 2.431834 7.177608 6.727108 7.561956 1.388854 2.793655 8.345111 7.497647 0.000000 3.738570 5.818163 4.320054 4.524312 2.421426 6.776127 5.552034 6.703516 2.773448 1.395400 8.178527 5.896550 2.401568 0.000000 4.217891 6.467204 5.372074 5.287742 2.818661 7.575963 6.674120 7.709368 2.418720 2.431784 8.882721 7.176791 1.396943 1.392988 0.000000 1.011557 2.318595 3.207858 1.992045 2.048021 3.651888 4.275081 4.492138 2.482707 3.348778 4.581542 5.603658 3.869761 4.469096 4.693711 0.000000 5.126065 3.361336 3.366300 3.753145 6.198498 2.165864 2.160971 1.082018 7.472628 6.334822 2.772523 2.773203 8.629692 7.675044 8.731676 5.550503 0.000000 2.583411 4.539757 4.860303 3.946410 2.159349 5.867351 6.124179 6.595637 1.085977 3.403178 6.790590 7.247644 2.146995 3.859422 3.400702 2.227536 7.673150 0.000000 2.747028 4.240382 2.283809 2.893040 2.151937 4.944817 3.426787 4.652095 3.398510 1.078190 6.421251 3.770077 3.871842 2.154033 3.407312 3.735997 5.574641 4.296537 0.000000 4.869100 2.719121 4.717825 3.988094 6.248674 2.138669 4.401496 3.245145 7.054967 7.071021 1.094309 5.711115 8.419033 8.434799 9.047098 4.622916 3.523951 6.755421 6.793834 0.000000 4.857665 2.708956 4.719041 3.982039 6.238932 2.139188 4.409381 3.255376 7.043545 7.063931 1.094149 5.722755 8.408475 8.427866 9.038512 4.607237 3.539938 6.742215 6.788636 1.762007 0.000000 5.607063 3.339779 4.779173 4.443867 6.946521 2.157272 4.032321 2.649512 7.954946 7.531679 1.091061 5.085290 9.281731 8.927073 9.728910 5.593459 2.434638 7.816332 7.041636 1.776940 1.777499 0.000000 5.670962 4.777755 3.343394 4.437769 6.281573 4.041111 2.157501 2.651113 7.684858 5.867173 5.090472 1.090989 8.559511 6.987279 8.265926 6.429061 2.440580 8.203624 4.859984 5.776947 5.795045 4.874530 0.000000 4.953060 4.710109 2.712968 3.970701 5.268108 4.403496 2.137620 3.242389 6.656399 4.636590 5.712138 1.094444 7.374544 5.633139 6.944787 5.836370 3.527444 7.311452 3.603503 6.451603 6.215796 5.773525 1.777638 0.000000 4.945880 4.710718 2.705977 3.966446 5.256313 4.408620 2.137965 3.249325 6.642446 4.624094 5.719482 1.094325 7.358412 5.618113 6.928182 5.830306 3.538346 7.298289 3.593995 6.210960 6.464940 5.787479 1.778000 1.761579 0.000000 4.528158 6.743714 6.400248 5.861041 3.408404 8.021990 7.742958 8.509692 2.139642 3.878385 9.100067 8.562710 1.084797 3.389993 2.157474 4.533142 9.586109 2.459414 4.956575 9.110803 9.099390 10.079616 9.617681 8.446146 8.429274 0.000000 4.619842 6.545217 4.748010 5.208586 3.396907 7.374526 5.847490 7.111033 3.858486 2.139386 8.828769 5.917200 3.388842 1.085085 2.150840 5.432254 8.007342 4.944464 2.464256 9.140016 9.134567 9.492947 6.988590 5.556040 5.541455 4.293470 0.000000 5.301680 7.550172 6.380625 6.360296 3.902682 8.648745 7.657926 8.739908 3.402225 3.413713 9.964759 8.054126 2.159925 2.157604 1.084023 5.755644 9.746750 4.296798 4.302524 10.126341 10.118050 10.803628 9.144847 7.765842 7.748345 2.494049 2.487058 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:-.5101,-1.0272,-.0036;1.7466,-1.3501,-.0025;.8707,.8775,.001;.7389,-.4528,-.0015;-1.8032,-.4851,-.0017;2.9903,-.8636,-.0011;2.1242,1.3619,.0026;3.2285,.515,.0014;-2.8686,-1.406,.0049;-2.0979,.8873,-.007;4.1105,-1.8621,-.0008;2.263,2.8555,.0045;-4.1866,-.9679,.0063;-3.4276,1.3106,-.0054;-4.4799,.3979,.0013;-.4677,-2.0378,-.0033;4.2369,.9076,.0026;-2.6528,-2.4703,.009;-1.2939,1.6057,-.0123;4.0452,-2.4981,.8873;4.0311,-2.5158,-.8745;5.0862,-1.3741,-.0128;3.3091,3.1649,.0147;1.7779,3.2772,-.8813;1.76,3.2772,.8802;-4.9881,-1.6989,.0115;-3.6347,2.3757,-.0095;-5.5085,.7403,.0026; 1.3679201 0.3214251 0.2611109 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= 6.63D-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 -629.598564833873 -629.638377078923 -0.039812245051 -629.638413802856 -0.000036723933 -629.638537217237 -0.000123414380 -629.638540145631 -0.000002928395 -629.638541077969 -0.000000932338 -629.638541105969 -0.000000028000 -629.638541114137 -0.000000008168 -629.638541114394 -0.000000000257 -629.638541114445 -0.000000000051 -629.638541114 10 6.265743502907e+02 -3.273839195793e+03 1.112430031866e+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. PT3886.500S 2023-01-11T23:47:13.000 -14.34773 -14.30842 -14.30570 -10.27773 -10.22790 -10.22751 -10.22350 -10.17380 -10.17245 -10.17238 -10.16786 -10.16623 -10.16605 -10.16306 -10.16269 -1.00804 -0.93654 -0.89467 -0.85044 -0.79810 -0.74862 -0.74550 -0.73568 -0.70201 -0.65398 -0.62334 -0.59980 -0.58666 -0.53942 -0.53004 -0.50530 -0.48610 -0.46957 -0.45976 -0.44147 -0.43409 -0.42026 -0.41986 -0.41566 -0.41071 -0.39944 -0.39054 -0.37940 -0.37449 -0.36420 -0.34489 -0.33166 -0.31194 -0.30096 -0.27101 -0.25858 -0.25641 -0.21153 -0.04164 -0.02718 -0.01509 0.00213 0.01371 0.01618 0.01902 0.02874 0.03367 0.03953 0.04289 0.04881 0.05067 0.05749 0.06199 0.06772 0.07344 0.07508 0.07829 0.08151 0.08979 0.09455 0.10473 0.10762 0.10936 0.11519 0.11923 0.12685 0.12880 0.13177 0.13615 0.13633 0.13912 0.14968 0.15215 0.15930 0.16396 0.16946 0.17175 0.17402 0.17479 0.18033 0.18709 0.18967 0.19235 0.19488 0.19816 0.19994 0.20877 0.21114 0.21404 0.21496 0.21956 0.22101 0.22593 0.22812 0.23362 0.23522 0.23544 0.24085 0.24712 0.25193 0.25382 0.25595 0.25862 0.26422 0.26694 0.27068 0.27116 0.27591 0.28155 0.29220 0.30099 0.30298 0.31335 0.31853 0.32253 0.32283 0.33072 0.33128 0.33226 0.33524 0.33622 0.34220 0.34790 0.35038 0.35467 0.36510 0.37220 0.37819 0.38319 0.39392 0.40630 0.41195 0.42195 0.42399 0.42820 0.43347 0.44001 0.44193 0.44563 0.45657 0.45828 0.46187 0.46993 0.48214 0.49202 0.49492 0.49635 0.50448 0.51344 0.52107 0.52617 0.52801 0.53349 0.54121 0.55087 0.55185 0.55382 0.55794 0.56363 0.56619 0.57718 0.58012 0.58336 0.58627 0.58997 0.59278 0.60099 0.60298 0.61278 0.61681 0.61769 0.62003 0.63013 0.63479 0.63533 0.63619 0.64393 0.65138 0.65407 0.65815 0.66645 0.66704 0.67778 0.68382 0.68701 0.68805 0.69259 0.69939 0.70817 0.70947 0.71852 0.72405 0.72557 0.72985 0.73734 0.74149 0.74726 0.75149 0.75639 0.75863 0.77002 0.77516 0.78314 0.78443 0.79273 0.79634 0.79726 0.82440 0.82660 0.83695 0.84095 0.84135 0.85255 0.88366 0.89126 0.89202 0.90101 0.90254 0.90744 0.91306 0.92198 0.94067 0.95502 0.95739 0.96173 0.96624 0.97541 0.97907 0.99286 1.00541 1.01277 1.02007 1.03130 1.03346 1.04902 1.05542 1.05689 1.06854 1.07626 1.09066 1.09881 1.10738 1.11383 1.12372 1.12717 1.13656 1.14166 1.14587 1.15395 1.15802 1.17061 1.17984 1.18306 1.18475 1.18755 1.19341 1.20031 1.20599 1.21138 1.22492 1.24975 1.25002 1.25497 1.25747 1.25853 1.26629 1.27184 1.27467 1.27897 1.29158 1.29375 1.29802 1.30265 1.30991 1.32173 1.32339 1.33486 1.33843 1.33881 1.35761 1.36832 1.37647 1.38091 1.38636 1.39141 1.39998 1.40077 1.40848 1.41628 1.43277 1.43372 1.44258 1.45121 1.46416 1.46992 1.47174 1.48158 1.48883 1.50260 1.50682 1.51231 1.51391 1.53470 1.53722 1.54787 1.55228 1.56150 1.56181 1.58143 1.59516 1.60902 1.61466 1.62884 1.63572 1.65330 1.66314 1.66496 1.67845 1.70223 1.71373 1.72472 1.73167 1.74279 1.76169 1.78449 1.80843 1.82310 1.82393 1.84000 1.86055 1.87187 1.88245 1.89107 1.89789 1.91957 1.91993 1.93368 1.94216 1.94953 1.96825 1.98228 1.99310 2.01420 2.01588 2.02501 2.02740 2.03275 2.04588 2.06155 2.07695 2.07939 2.09983 2.10607 2.11564 2.13486 2.14767 2.16899 2.17425 2.18726 2.20556 2.22209 2.26201 2.30207 2.32384 2.35428 2.36254 2.37582 2.38248 2.39459 2.39640 2.42686 2.44866 2.47066 2.47596 2.48400 2.50257 2.53463 2.55405 2.55942 2.57108 2.59681 2.61042 2.61590 2.62326 2.64805 2.69524 2.69806 2.70517 2.74503 2.76056 2.76254 2.77229 2.77809 2.79356 2.79440 2.79982 2.80971 2.81041 2.82054 2.82198 2.83217 2.83986 2.85120 2.86286 2.87421 2.88127 2.88682 2.89017 2.90040 2.90174 2.90930 2.92080 2.92697 2.92954 2.93432 2.94950 2.95128 2.95611 2.98428 3.00073 3.01136 3.01405 3.05215 3.05879 3.07127 3.08136 3.08999 3.09894 3.10923 3.13756 3.17135 3.17414 3.19028 3.20063 3.20933 3.22312 3.23540 3.24214 3.25133 3.25708 3.26203 3.28291 3.28716 3.30652 3.30929 3.31727 3.33451 3.34311 3.34652 3.35757 3.38700 3.39245 3.40587 3.40907 3.41825 3.42970 3.43777 3.46117 3.46357 3.47646 3.48023 3.50095 3.50829 3.52532 3.53077 3.53683 3.54568 3.59110 3.61701 3.61944 3.62655 3.64481 3.65377 3.66263 3.67640 3.67710 3.69745 3.70347 3.70731 3.72752 3.76014 3.78218 3.79187 3.79807 3.81978 3.82408 3.85128 3.87766 3.89069 3.90843 3.91199 3.94517 3.96614 3.97224 3.99633 4.01586 4.01890 4.05325 4.06213 4.08064 4.09989 4.12573 4.14830 4.15597 4.16778 4.17618 4.19046 4.19388 4.23214 4.24532 4.25457 4.26067 4.26744 4.27877 4.28241 4.28505 4.30506 4.31042 4.31867 4.32112 4.33292 4.33808 4.35591 4.36352 4.37211 4.37970 4.37996 4.38939 4.39366 4.41341 4.44843 4.45362 4.46108 4.47345 4.48534 4.48990 4.51360 4.51849 4.52949 4.54793 4.55667 4.56240 4.57508 4.58490 4.58946 4.62256 4.62523 4.65342 4.69423 4.70307 4.70524 4.75422 4.75972 4.77056 4.79303 4.81771 4.84128 4.86878 4.88553 4.89766 4.92762 4.92921 4.97882 5.03576 5.03934 5.09043 5.11550 5.19863 5.25879 5.31203 5.32314 5.35027 5.40409 5.41087 5.53476 5.59288 5.69031 5.76120 5.76468 5.77675 5.77946 5.84836 5.88836 5.92079 5.95526 5.97437 5.99923 6.00725 6.06459 6.15482 6.20882 6.25389 6.37757 6.66186 6.76004 7.01942 7.08394 7.08955 7.10906 7.13001 7.14290 7.15753 7.16410 7.22341 7.23835 7.24829 7.31716 7.32077 7.33298 7.34991 7.35074 7.36710 7.37044 7.38604 7.41338 7.42839 7.42905 7.43625 7.44922 7.45056 7.49357 7.51599 7.54283 7.55164 7.60936 7.62693 7.64518 7.65446 7.69342 7.79294 7.85017 7.86503 7.88437 7.91879 7.93770 7.93926 7.96466 7.98585 8.01231 8.05419 8.06869 8.07114 8.08502 8.13228 8.24968 8.28722 8.30159 8.32314 8.36552 8.45124 8.47345 8.49307 8.58514 8.62796 8.65282 9.38304 10.34036 10.38761 10.42695 10.52065 10.59380 10.62444 10.72840 10.73232 10.83609 10.99519 11.14916 11.25904 11.40057 11.54723 11.71500 24.01846 24.37493 24.43360 24.61171 24.93710 24.99527 25.18032 25.18822 25.35953 25.41763 25.56910 25.79218 36.16460 36.31133 36.37312 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 -0.861131 -1.086340 -1.080189 1.318678 0.283772 0.686277 0.832756 -0.902785 -0.497967 0.086267 -0.265289 -0.259448 -0.141816 -0.054218 -0.271618 0.285994 0.136872 0.141961 0.231793 0.167966 0.167168 0.143812 0.142503 0.173496 0.172881 0.149765 0.145925 0.152914 -0.00000 2.7002 0.0543 0.0060 2.7008 -71.7952 -79.4886 -93.8111 4.9799 -0.0018 -0.0464 9.9031 2.2097 -12.1128 4.9799 -0.0018 -0.0464 45.6839 5.3512 0.0096 -1.4099 -2.4768 0.2176 15.3223 -0.7841 0.0059 0.0961 -3947.1791 -1083.8430 -120.9328 0.6148 -0.6334 39.2831 -0.1578 0.1016 -0.0765 -831.6547 -831.5535 -213.6373 -0.5223 0.0165 -5.5921 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-ESTREMERA APULGAR 2023-01-11T00:00:00.000 0 Single Point pyrimethanil CONF4octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-629.6385411 RMSD=5.761e-09 Dipole=1.0412844,-0.2115511,0.0025077 Quadrupole=8.6697042,0.3358862,-9.0055904,2.1269614,-0.0057813,-0.0317813 PG=C01 [X(C12H13N3)] 0 -0.6939186076 -0.8792139879 -0.0029051472 0 1.4374036229 -1.6880142212 -0.0015883551 0 1.0700853858 0.6772208611 0.0022408852 0 0.6504830893 -0.592015609 -0.0005452544 0 -1.8370962493 -0.0674126502 -0.0010241722 0 2.757413071 -1.4853851342 0.0001006222 0 2.3992093011 0.8757017338 0.0040455285 0 3.2915283523 -0.1922844922 0.0028604103 0 -3.0782028482 -0.7328376147 0.0052779477 0 -1.8244626139 1.3362908459 -0.0061676764 0 3.6320489318 -2.7047626416 0.0003999803 0 2.8613616236 2.3027038867 0.0062622741 0 -4.2683963943 -0.017049773 0.0066186034 0 -3.0293301786 2.040161729 -0.0046027682 0 -4.2558433417 1.3798282658 0.0018018727 0 -0.8736657784 -1.8746726276 -0.0027670988 0 4.3612861144 -0.0298645905 0.0042167867 0 -3.1004628691 -1.8185798068 0.0091960056 0 -0.8827458029 1.8613037226 -0.0111854328 0 3.4290640283 -3.3112469426 0.8883675072 0 3.4117159147 -3.3251778092 -0.8734993687 0 4.690938073 -2.4420311094 -0.011439983 0 3.9498531039 2.3757533012 0.0166339928 0 2.4804672888 2.8204592664 -0.8795460929 0 2.4627288382 2.8240751019 0.8819400363 0 -5.2104279137 -0.5549500919 0.0115863228 0 -2.9984330307 3.1247990214 -0.0085670546 0 -5.1845456381 1.9389500549 0.0029637929