Gaussian 16 GINC-DUBNIO PAULAPLA Optimization propiconazole_RR CONF78 octanol EM64L-G16RevC.01 8-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 39 39 89 89 602 (5D, 7F) 6-311+G(d,p) 111 111 C1[X(C15H17Cl2N3O2)] C1[X(C15H17Cl2N3O2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 325.08539999999977 0 1 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;5;6;7;3;4;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nCl0Cl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1351,-1.2048,2.1066;1.1836,-5.3298,-.9964;-.7567,.9544,.243;.4275,1.2524,-1.637;1.4399,2.6268,.658;1.9002,3.5658,-.1709;.7015,4.4942,1.4764;.452,.6413,-.3838;-1.6024,1.665,-.6588;-.9326,1.4111,-1.998;-3.0283,1.1735,-.5538;1.6319,1.225,.4038;.6122,-.872,-.5065;-3.6474,1.3928,.8212;.3713,-1.7556,.5449;1.0543,-1.4178,-1.7076;-5.1013,.9519,.8799;.5447,-3.1244,.4027;1.2327,-2.7802,-1.8785;.7192,3.1929,1.6294;.9709,-3.6249,-.8149;1.4383,4.6672,.3609;-1.5641,2.7351,-.4154;-1.3244,.5101,-2.4864;-1.0169,2.2472,-2.6907;-3.0677,.1117,-.819;-3.617,1.7051,-1.3091;2.5582,1.0948,-.154;1.7486,.7102,1.3558;-3.5764,2.452,1.0872;-3.0703,.8481,1.5722;1.2665,-.7639,-2.542;-5.5266,1.1173,1.8708;-5.7155,1.502,.1639;-5.2058,-.1111,.6531;.3489,-3.7875,1.2339;1.5721,-3.1693,-2.8283;.2456,2.6284,2.4166;1.6432,5.6362,-.0675; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2639442/Gau-14530.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2639442/" chk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RR/octanol/CONF78/ #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 propiconazole_RR CONF78 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 16 16 17 17 17 18 18 19 19 20 22 15 21 8 9 8 10 6 12 20 22 20 22 12 13 10 11 23 24 25 14 26 27 28 29 15 16 17 30 31 18 19 32 33 34 35 21 36 21 37 38 39 1.7316 1.7277 1.3971 1.426 1.3945 1.416 1.3345 1.4375 1.3355 1.3074 1.3104 1.3481 1.534 1.5268 1.5187 1.5119 1.0981 1.0972 1.089 1.5238 1.0951 1.0953 1.089 1.0885 1.3944 1.3914 1.5205 1.0944 1.0926 1.387 1.3846 1.0811 1.091 1.092 1.092 1.3837 1.0812 1.3832 1.0811 1.0783 1.0791 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 8 8 6 6 12 5 20 3 3 3 4 4 12 3 3 3 10 10 11 4 4 4 9 9 24 9 9 9 14 14 26 5 5 5 8 8 28 8 8 15 11 11 11 17 17 30 1 1 13 13 13 19 14 14 14 33 33 34 15 15 21 16 16 21 5 5 7 2 2 18 6 6 7 3 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 9 10 12 20 20 22 22 4 12 13 12 13 13 10 11 23 11 23 23 9 24 25 24 25 25 14 26 27 26 27 27 8 28 29 28 29 29 15 16 16 17 30 31 30 31 31 13 18 18 19 32 32 33 34 35 34 35 35 21 36 36 21 37 37 7 38 38 18 19 19 7 39 39 109.9428 107.1668 122.024 109.8581 127.8832 102.6059 102.5154 106.842 110.4782 110.4219 107.9518 111.3461 109.7401 102.2821 110.6944 108.9536 115.0115 110.0597 109.5341 102.5633 111.3725 108.82 111.8559 113.4774 108.6419 113.5155 109.4157 107.5335 110.0848 109.5061 106.5196 111.045 108.7082 108.7161 110.2242 110.5801 107.4706 123.3229 119.441 117.2129 112.4332 109.4109 109.5078 109.4695 109.5061 106.3272 121.9379 116.2925 121.7623 122.2361 119.4293 118.3346 111.3392 111.4981 111.4561 107.4501 107.3942 107.4821 119.0579 120.2499 120.6922 118.7913 120.1999 121.0087 110.0803 123.1017 126.8137 119.1629 119.9054 120.931 114.935 121.8648 123.1993 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 9 9 9 8 8 8 10 10 10 8 8 8 12 20 6 6 6 20 20 20 6 6 12 12 5 5 22 22 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 12 12 3 3 3 11 11 11 23 23 23 3 3 3 10 10 10 23 23 23 9 9 9 26 26 26 27 27 27 8 8 16 16 8 8 15 15 11 11 11 30 30 30 31 31 31 1 1 13 13 13 13 32 32 15 15 36 36 16 16 37 37 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 8 8 8 9 9 9 8 8 8 10 10 10 6 6 12 12 12 12 12 12 20 20 20 20 22 22 20 20 22 22 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 4 12 13 10 11 23 3 12 13 9 24 25 22 22 8 28 29 8 28 29 7 38 7 38 7 39 5 38 6 39 5 28 29 5 28 29 5 28 29 15 16 15 16 15 16 4 24 25 4 24 25 4 24 25 14 26 27 14 26 27 14 26 27 17 30 31 17 30 31 17 30 31 1 18 1 18 19 32 19 32 33 34 35 33 34 35 33 34 35 21 36 21 36 21 37 21 37 2 19 2 19 2 18 2 18 5.2195 122.4005 -116.0143 15.0101 138.0203 -101.4723 -25.2342 -144.0708 95.4113 33.7276 -86.0599 154.203 175.5336 0.6906 -91.7161 29.7074 146.4119 82.135 -156.4416 -39.7371 -0.7661 179.9507 -175.2253 5.4915 -0.4135 179.2519 0.4697 179.7196 -0.0253 -179.6857 -51.9401 -172.471 68.8383 64.5536 -55.9773 -174.6679 -173.9276 65.5415 -53.1491 -46.6596 135.1451 -165.1784 16.6263 75.3615 -102.8338 -29.1469 90.3036 -146.3494 -149.1905 -29.74 93.607 86.535 -154.0145 -30.6675 62.2864 -61.1125 -176.4237 177.5745 54.1757 -61.1355 -57.8748 178.7263 63.4151 177.2171 55.3601 -60.8109 -59.751 178.3921 62.221 57.0386 -64.8183 179.0106 -0.1295 -179.1091 178.1033 -0.8763 179.3434 -0.7718 1.0391 -179.0762 -179.9613 -59.9683 60.1452 -58.1376 61.8554 -178.0312 58.0657 178.0588 -61.8278 -178.8877 1.0874 0.1464 -179.8785 -0.4614 179.6299 179.6527 -0.2561 -179.8319 0.4718 0.1932 -179.5031 179.9863 -0.3197 -0.1058 179.5883 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 624 A 602 A 962 624 2170.7030427465 39 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= 602 RedAO= T EigKep= 2.21D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 7.14D-07 NBFU= 599 Berny optimization. local minimum Step number 16 out of a maximum of 229 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00064 0.00303 0.00377 0.00462 0.00507 0.00579 0.00842 0.01010 0.01538 0.01856 0.02203 0.02246 0.02273 0.02281 0.02301 0.02303 0.02309 0.02635 0.02662 0.03612 0.03634 0.03822 0.04090 0.04153 0.04515 0.04798 0.04913 0.04932 0.05166 0.05509 0.05562 0.05589 0.05829 0.05970 0.07062 0.08288 0.08387 0.08494 0.08901 0.09537 0.10633 0.10727 0.11058 0.12219 0.12300 0.12750 0.14797 0.15666 0.15973 0.15994 0.16000 0.16001 0.16004 0.16024 0.16057 0.16073 0.19331 0.20775 0.21776 0.21962 0.22109 0.22419 0.23334 0.23455 0.24583 0.24863 0.25049 0.25218 0.26300 0.27461 0.29181 0.30038 0.30319 0.30615 0.31036 0.32486 0.32540 0.33916 0.34015 0.34215 0.34262 0.34321 0.34517 0.34576 0.34613 0.34721 0.34896 0.34938 0.35154 0.35767 0.35843 0.35868 0.36139 0.36208 0.37012 0.38575 0.40023 0.40889 0.41183 0.43604 0.44405 0.45983 0.47920 0.48391 0.49029 0.50648 0.52866 0.53881 0.56863 0.61626 0.64194 -2.74704301e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 3.33903 3.32934 2.68689 2.74420 2.67552 2.71571 2.57116 2.74178 2.54390 2.49616 2.50409 2.57490 2.91497 2.90279 2.87268 2.86407 2.07187 2.07161 2.05794 2.89472 2.07146 2.07337 2.05788 2.05591 2.64814 2.64145 2.89006 2.07234 2.06932 2.63191 2.62778 2.04447 2.06797 2.07013 2.06992 2.62470 2.04389 2.62359 2.04531 2.03772 2.03990 1.90675 1.87010 2.13226 1.91177 2.23563 1.79320 1.79615 1.86034 1.93906 1.91622 1.87454 1.94534 1.92720 1.77658 1.91450 1.88648 2.02431 1.92034 1.93176 1.78679 1.92699 1.88452 1.94819 1.98721 1.92441 1.97635 1.89585 1.88018 1.92152 1.91560 1.87096 1.94779 1.89496 1.89119 1.90412 1.92235 1.90276 2.16322 2.07448 2.04540 1.96362 1.90453 1.90331 1.91551 1.91418 1.85974 2.13330 2.02240 2.12748 2.13395 2.06851 2.08072 1.94290 1.94053 1.93875 1.88034 1.87956 1.87891 2.07159 2.10264 2.10896 2.06877 2.10491 2.10950 1.92300 2.14213 2.21806 2.07565 2.08845 2.11907 2.00062 2.12709 2.15546 -0.00749 2.02948 -2.11685 0.36884 2.52210 -1.65335 -0.38884 -2.46832 1.70179 0.60821 -1.46800 2.71018 3.06653 0.00830 -1.61621 0.48313 2.54745 1.42551 -2.75834 -0.69402 -0.00825 3.13075 -3.06017 0.07884 -0.00589 3.12917 0.00430 -3.13457 0.00118 -3.13376 -0.88808 -2.98202 1.21328 1.14017 -0.95378 -3.04166 -3.01856 1.17067 -0.91721 -0.87638 2.28023 -2.93364 0.22297 1.26749 -1.85908 -0.58349 1.47774 -2.61268 -2.66030 -0.59906 1.59369 1.41378 -2.80818 -0.61542 1.11098 -1.02939 -3.05054 3.11068 0.97032 -1.05084 -0.96914 -3.10950 1.15253 3.13329 1.00294 -1.02210 -1.02385 3.12898 1.10394 1.03164 -1.09872 -3.12376 -0.00533 3.14087 3.12147 -0.01551 -3.14008 -0.00401 0.01552 -3.13160 3.14007 -1.04646 1.04560 -1.01899 1.07766 -3.11346 1.01845 3.11510 -1.07602 -3.13181 0.01011 0.00545 -3.13582 -0.00540 3.13535 -3.14143 -0.00069 -3.13912 0.00542 0.00214 -3.13650 3.13910 -0.00547 -0.00164 3.13698 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 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-0.00009 -0.00007 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 -0.00000 -0.00001 -0.00001 0.00007 0.00006 0.00006 0.00007 0.00007 0.00007 0.00007 0.00007 0.00007 0.00002 0.00001 0.00001 -0.00000 -0.00002 -0.00002 -0.00001 -0.00001 0.00012 0.00012 0.00012 0.00012 0.00012 0.00012 0.00012 0.00012 0.00012 -0.00000 0.00000 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00006 -0.00008 0.00005 0.00003 -0.00006 0.00001 -0.00000 -0.00001 0.00002 0.00002 0.00001 0.00002 -0.00000 0.00002 -0.00000 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00003 -0.00006 0.00001 0.00001 -0.00002 -0.00000 -0.00000 -0.00001 0.00000 0.00002 0.00001 -0.00000 -0.00002 -0.00002 0.00002 -0.00003 -0.00001 -0.00001 0.00004 -0.00003 -0.00001 0.00001 -0.00004 0.00007 0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00002 0.00001 0.00002 0.00002 -0.00004 0.00002 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00002 -0.00004 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00005 -0.00003 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00002 -0.00004 0.00000 0.00000 -0.00001 0.00029 0.00031 0.00029 -0.00013 -0.00013 -0.00009 -0.00035 -0.00035 -0.00033 0.00027 0.00034 0.00034 -0.00003 -0.00001 -0.00003 -0.00007 -0.00004 -0.00005 -0.00009 -0.00006 -0.00024 0.00001 -0.00022 0.00002 0.00025 -0.00009 0.00036 0.00011 -0.00039 -0.00004 -0.00025 -0.00022 -0.00024 -0.00025 -0.00023 -0.00024 -0.00026 -0.00023 -0.00025 0.00005 0.00008 0.00005 0.00008 0.00005 0.00008 -0.00009 -0.00014 -0.00011 -0.00010 -0.00015 -0.00012 -0.00014 -0.00019 -0.00016 -0.00005 -0.00007 -0.00006 -0.00005 -0.00008 -0.00007 -0.00005 -0.00007 -0.00006 0.00011 0.00010 0.00010 0.00014 0.00013 0.00013 0.00013 0.00012 0.00012 0.00001 0.00003 -0.00001 0.00000 -0.00004 -0.00005 -0.00002 -0.00002 0.00028 0.00028 0.00027 0.00029 0.00028 0.00028 0.00028 0.00028 0.00027 0.00002 0.00003 0.00001 0.00002 0.00002 0.00004 0.00003 0.00005 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00000 -0.00004 -0.00003 3.33896 3.32926 2.68694 2.74423 2.67546 2.71572 2.57116 2.74177 2.54392 2.49618 2.50410 2.57492 2.91497 2.90281 2.87268 2.86405 2.07188 2.07162 2.05793 2.89471 2.07147 2.07338 2.05788 2.05590 2.64815 2.64143 2.89005 2.07234 2.06933 2.63190 2.62778 2.04448 2.06797 2.07013 2.06992 2.62470 2.04390 2.62361 2.04532 2.03771 2.03990 1.90673 1.87004 2.13227 1.91177 2.23561 1.79320 1.79615 1.86033 1.93906 1.91624 1.87456 1.94533 1.92718 1.77656 1.91453 1.88645 2.02431 1.92033 1.93179 1.78676 1.92698 1.88453 1.94815 1.98728 1.92442 1.97636 1.89586 1.88015 1.92153 1.91560 1.87096 1.94778 1.89496 1.89120 1.90410 1.92236 1.90278 2.16324 2.07444 2.04542 1.96362 1.90453 1.90331 1.91552 1.91417 1.85973 2.13331 2.02243 2.12744 2.13395 2.06851 2.08071 1.94289 1.94053 1.93875 1.88033 1.87957 1.87891 2.07163 2.10261 2.10894 2.06878 2.10491 2.10949 1.92300 2.14212 2.21806 2.07566 2.08848 2.11904 2.00062 2.12709 2.15546 -0.00720 2.02979 -2.11656 0.36871 2.52197 -1.65344 -0.38918 -2.46867 1.70146 0.60848 -1.46766 2.71051 3.06651 0.00830 -1.61624 0.48306 2.54741 1.42546 -2.75843 -0.69407 -0.00849 3.13076 -3.06039 0.07886 -0.00565 3.12908 0.00465 -3.13446 0.00080 -3.13381 -0.88833 -2.98225 1.21304 1.13992 -0.95400 -3.04190 -3.01882 1.17044 -0.91746 -0.87633 2.28030 -2.93359 0.22305 1.26754 -1.85901 -0.58358 1.47761 -2.61279 -2.66040 -0.59922 1.59357 1.41364 -2.80836 -0.61558 1.11093 -1.02946 -3.05061 3.11063 0.97024 -1.05091 -0.96918 -3.10957 1.15247 3.13339 1.00303 -1.02201 -1.02372 3.12911 1.10407 1.03177 -1.09859 -3.12363 -0.00532 3.14089 3.12146 -0.01551 -3.14012 -0.00406 0.01550 -3.13162 3.14035 -1.04618 1.04587 -1.01870 1.07795 -3.11318 1.01873 3.11538 -1.07574 -3.13179 0.01014 0.00545 -3.13580 -0.00538 3.13539 -3.14140 -0.00064 -3.13912 0.00542 0.00213 -3.13652 3.13908 -0.00547 -0.00168 3.13695 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000003 0.001783 0.000338 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.296940e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 16 16 17 17 17 18 18 19 19 20 22 15 21 8 9 8 10 6 12 20 22 20 22 12 13 10 11 23 24 25 14 26 27 28 29 15 16 17 30 31 18 19 32 33 34 35 21 36 21 37 38 39 1.7669 1.7618 1.4218 1.4522 1.4158 1.4371 1.3606 1.4509 1.3462 1.3209 1.3251 1.3626 1.5425 1.5361 1.5202 1.5156 1.0964 1.0963 1.089 1.5318 1.0962 1.0972 1.089 1.0879 1.4013 1.3978 1.5294 1.0966 1.095 1.3927 1.3906 1.0819 1.0943 1.0955 1.0954 1.3889 1.0816 1.3883 1.0823 1.0783 1.0795 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 8 8 6 6 12 5 20 3 3 3 4 4 12 3 3 3 10 10 11 4 4 4 9 9 24 9 9 9 14 14 26 5 5 5 8 8 28 8 8 15 11 11 11 17 17 30 1 1 13 13 13 19 14 14 14 33 33 34 15 15 21 16 16 21 5 5 7 2 2 18 6 6 7 3 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 9 10 12 20 20 22 22 4 12 13 12 13 13 10 11 23 11 23 23 9 24 25 24 25 25 14 26 27 26 27 27 8 28 29 28 29 29 15 16 16 17 30 31 30 31 31 13 18 18 19 32 32 33 34 35 34 35 35 21 36 36 21 37 37 7 38 38 18 19 19 7 39 39 109.249 107.1486 122.1698 109.5363 128.092 102.7429 102.9119 106.5897 111.0997 109.7916 107.4034 111.4595 110.4202 101.7905 109.6929 108.0873 115.9845 110.0275 110.6816 102.3756 110.4086 107.9753 111.6231 113.8588 110.2607 113.2364 108.6239 107.7261 110.0952 109.756 107.1983 111.6002 108.573 108.357 109.0981 110.1428 109.0199 123.9431 118.859 117.1926 112.5072 109.1217 109.0516 109.7506 109.6742 106.5551 122.229 115.875 121.8955 122.2663 118.5167 119.2163 111.3198 111.184 111.082 107.7353 107.6911 107.6538 118.6932 120.4725 120.8343 118.5317 120.6027 120.8656 110.1798 122.7348 127.0852 118.9262 119.6596 121.4139 114.6268 121.8732 123.4989 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 9 9 9 8 8 8 10 10 10 8 8 8 12 20 6 6 6 20 20 20 6 6 12 12 5 5 22 22 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 12 12 3 3 3 11 11 11 23 23 23 3 3 3 10 10 10 23 23 23 9 9 9 26 26 26 27 27 27 8 8 16 16 8 8 15 15 11 11 11 30 30 30 31 31 31 1 1 13 13 13 13 32 32 15 15 36 36 16 16 37 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 8 8 8 9 9 9 8 8 8 10 10 10 6 6 12 12 12 12 12 12 20 20 20 20 22 22 20 20 22 22 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 4 12 13 10 11 23 3 12 13 9 24 25 22 22 8 28 29 8 28 29 7 38 7 38 7 39 5 38 6 39 5 28 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0467137611 PCM SMD-Coulomb. 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AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;5;6;7;3;4;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nCl0Cl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9576,.4462,2.3422;-5.734,-.0471,-.0991;.9775,.538,.0251;.7174,-.8934,-1.724;2.2467,-1.9502,.4938;2.9521,-2.697,-.3984;4.3506,-1.5535,.9574;.3256,-.6575,-.3841;1.7882,1.0402,-1.0702;1.1412,.3668,-2.2697;1.7672,2.5556,-1.0681;.799,-1.8628,.4541;-1.1963,-.4868,-.2654;2.3963,3.167,.1877;-1.843,-.0096,.8826;-2.0016,-.8399,-1.3519;2.3768,4.6961,.1671;-3.2275,.1292,.9433;-3.386,-.7129,-1.3222;3.0981,-1.2732,1.2868;-3.9824,-.2237,-.1678;4.2049,-2.4284,-.0769;2.8103,.6669,-.9361;.2777,.9349,-2.6348;1.832,.1639,-3.0867;.7288,2.8915,-1.1708;2.3087,2.8984,-1.9586;.4082,-2.7788,.0133;.4328,-1.7763,1.4749;3.4292,2.8108,.2818;1.8592,2.8033,1.0699;-1.5253,-1.2198,-2.2459;2.829,5.112,1.0728;2.9313,5.0875,-.6927;1.3516,5.0762,.1022;-3.7023,.505,1.8395;-3.9833,-.9892,-2.1815;2.7643,-.606,2.0655;5.0361,-2.8792,-.5976; 0.3458483 0.1493135 0.1301839 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= 616 616 616 616 616 MxSgAt= 39 MxSgA2= 39. 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= 602 RedAO= T EigKep= 2.33D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 7.53D-07 NBFU= 599 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= 615 613 613 614 615 MxSgAt= 39 MxSgA2= 39. 1 -9.75034791e-01 8.03006302e-01 -8.19508628e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 17 17 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.004082573 0.002677647 0.015419936 0.001898794 -0.015236444 -0.001684856 -0.007438383 -0.000749869 0.013218274 0.010070473 0.005551916 -0.010404111 -0.000343617 -0.011897503 0.004462204 0.010979539 0.002182603 -0.015782753 -0.006317512 0.012548531 0.007047305 0.010985600 -0.008228415 0.003038732 -0.008652647 0.007177076 -0.006515312 -0.009826547 0.002289765 -0.007888173 -0.001837939 -0.000947713 -0.001692363 0.006778579 -0.005247985 0.002401935 0.000268032 -0.000681133 -0.000964646 0.000661028 0.001062722 0.002008986 0.002407449 -0.002541498 -0.005535293 0.001356882 0.002159128 -0.004735489 -0.003274762 -0.000895484 0.001028659 -0.001176903 -0.003604522 0.003480686 0.001548781 -0.000520354 -0.004667890 -0.006373302 -0.009492750 0.012877153 -0.001066464 0.007619350 0.001096428 0.001895804 0.017481625 -0.005553255 0.001783748 -0.000515389 0.000953439 0.001012901 -0.001520712 0.001352709 0.001050956 0.000976720 0.000203568 0.001194345 -0.001174093 0.000344960 -0.000666344 0.001124041 -0.001072548 -0.001010390 0.000068634 -0.002034799 -0.001920048 -0.000014713 0.000240163 0.000463755 0.001721124 0.000008771 0.001381238 -0.000851497 0.000646873 -0.000494500 0.001848335 0.000250864 -0.000896899 0.000356933 0.002230534 -0.000959220 0.001329209 -0.001762803 0.000205066 -0.002331069 -0.000693581 -0.000114300 -0.000327968 0.000378922 0.000321401 -0.000932967 -0.000721875 -0.000059554 -0.000864022 -0.000562540 0.000247534 0.000400741 -0.000418813 0.017481625 0.005284857 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1817.27304361702 -1817.27304521501 -0.000001597995 -1817.27304522276 -0.000000007753 -1817.27304523679 -0.000000014027 -1817.27304523783 -0.000000001043 -1817.27304523782 0.000000000013 -1817.27304523785 -0.000000000027 -1817.27304523797 -0.000000000121 -1817.27304524 8 1.811341632504e+03 -8.573750522059e+03 2.796231587605e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605233232 LenY= 6604843232 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) PT186235.500S Thu Sep 9 02:48:01 2021 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 Cl Cl O O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.413832 0.377129 0.175287 -0.007110 0.232055 -0.160263 -0.227755 -0.456035 0.472645 -0.399508 -0.752114 -0.882632 0.179438 -0.024326 -0.426791 -0.337783 -0.714571 -0.094553 -0.875409 -0.015718 0.530173 -0.042927 0.199892 0.186581 0.200743 0.173445 0.164810 0.217141 0.237785 0.153244 0.162416 0.171919 0.146117 0.142783 0.143321 0.189569 0.180848 0.200719 0.165602 -0.00000 -101.56504 -101.56339 -19.14857 -19.14132 -14.40652 -14.34534 -14.31397 -10.30471 -10.25771 -10.25306 -10.24164 -10.22727 -10.22453 -10.22306 -10.22265 -10.20949 -10.20295 -10.19634 -10.19575 -10.16526 -10.15999 -10.15137 -9.47958 -9.47831 -7.24413 -7.24291 -7.23449 -7.23408 -7.23323 -7.23259 -1.11064 -1.08706 -1.01076 -0.91920 -0.91379 -0.88353 -0.85540 -0.84069 -0.81632 -0.78238 -0.76149 -0.74577 -0.73297 -0.68591 -0.65397 -0.63408 -0.63146 -0.61680 -0.60614 -0.59549 -0.57719 -0.54963 -0.54284 -0.52424 -0.50840 -0.49455 -0.48822 -0.47421 -0.46704 -0.45990 -0.45297 -0.44683 -0.44041 -0.43504 -0.42947 -0.42132 -0.41581 -0.41015 -0.40180 -0.39015 -0.38722 -0.37889 -0.37262 -0.36887 -0.36096 -0.34408 -0.33960 -0.33350 -0.32945 -0.32621 -0.32416 -0.31921 -0.30504 -0.29608 -0.29174 -0.28059 -0.27224 -0.27103 -0.25905 -0.04046 -0.03806 -0.01388 -0.00811 0.00401 0.01015 0.01577 0.01891 0.02317 0.02719 0.03152 0.03327 0.03865 0.04023 0.04238 0.04516 0.05387 0.05783 0.05818 0.06040 0.06371 0.06428 0.07112 0.07531 0.07942 0.08354 0.08768 0.09112 0.09367 0.09633 0.10141 0.10344 0.10463 0.10764 0.11079 0.11354 0.11483 0.11864 0.12171 0.12916 0.13270 0.13571 0.13659 0.13916 0.14547 0.14793 0.15108 0.15160 0.15760 0.16024 0.16109 0.16677 0.16998 0.17199 0.17767 0.17908 0.18112 0.18209 0.18697 0.19002 0.19312 0.19722 0.19939 0.20257 0.20310 0.20686 0.20877 0.21165 0.21320 0.21526 0.21984 0.22105 0.22346 0.22792 0.22858 0.23164 0.23424 0.23762 0.24026 0.24062 0.24224 0.24749 0.24889 0.25121 0.25430 0.26085 0.26249 0.26575 0.26792 0.27076 0.27258 0.27673 0.27942 0.28458 0.28576 0.28796 0.29354 0.29580 0.29926 0.30255 0.30734 0.31252 0.31811 0.32080 0.32382 0.32878 0.33326 0.33584 0.34543 0.34731 0.34906 0.35739 0.36598 0.36997 0.37506 0.38488 0.39192 0.39555 0.40386 0.40555 0.41519 0.41726 0.42416 0.42883 0.43358 0.44073 0.44800 0.45370 0.45745 0.45988 0.46302 0.47235 0.47663 0.47741 0.48571 0.49559 0.49920 0.50183 0.51317 0.52541 0.53548 0.53793 0.54012 0.55100 0.55922 0.56687 0.57190 0.58001 0.58773 0.59442 0.59608 0.59934 0.60974 0.61208 0.61828 0.62547 0.63182 0.63588 0.64373 0.64751 0.65027 0.65639 0.66526 0.66709 0.67013 0.67506 0.68629 0.68951 0.69190 0.69536 0.69838 0.70659 0.70909 0.71445 0.71923 0.72220 0.73001 0.74062 0.74182 0.74971 0.75527 0.76084 0.76228 0.76944 0.77357 0.78395 0.79180 0.80541 0.81298 0.81701 0.82064 0.82762 0.84120 0.84258 0.85046 0.85588 0.85871 0.86049 0.87119 0.88263 0.88708 0.89191 0.89970 0.90449 0.90581 0.91188 0.92290 0.92513 0.93558 0.94645 0.95341 0.96159 0.96403 0.97236 0.97332 0.98182 0.98831 0.99936 1.00382 1.00942 1.01156 1.02526 1.03330 1.03953 1.05438 1.06362 1.07619 1.07961 1.09148 1.11078 1.12700 1.13624 1.14298 1.15217 1.16291 1.17864 1.18560 1.19621 1.20721 1.21369 1.23075 1.24470 1.25026 1.26145 1.27623 1.29206 1.29784 1.30258 1.30723 1.31392 1.32765 1.33139 1.33681 1.35155 1.36353 1.37136 1.39329 1.39531 1.42961 1.43773 1.45257 1.46554 1.47845 1.48610 1.49355 1.50790 1.52461 1.52952 1.53303 1.54608 1.54860 1.56137 1.56856 1.57007 1.57998 1.58296 1.59230 1.59907 1.61118 1.61354 1.61674 1.62551 1.64344 1.64664 1.65783 1.67450 1.67714 1.68102 1.68787 1.69953 1.70723 1.71480 1.72071 1.72389 1.72966 1.74179 1.74559 1.75984 1.76480 1.76623 1.78448 1.79555 1.80047 1.80330 1.80996 1.81797 1.83209 1.84701 1.85498 1.86460 1.87819 1.89027 1.90084 1.90638 1.91572 1.91852 1.93711 1.94612 1.95327 1.95789 1.97137 1.98310 1.98711 2.01200 2.01872 2.02756 2.04165 2.04789 2.07740 2.08425 2.09760 2.11836 2.11922 2.14136 2.15270 2.15842 2.17208 2.19249 2.20564 2.21784 2.22532 2.24525 2.24867 2.25526 2.27673 2.28140 2.28429 2.29356 2.30381 2.31097 2.32193 2.34508 2.35924 2.37710 2.37934 2.38311 2.39234 2.40656 2.41444 2.42989 2.45211 2.46602 2.46880 2.48019 2.51123 2.51878 2.52386 2.53191 2.55274 2.55663 2.56222 2.57024 2.58746 2.60081 2.60584 2.60927 2.61761 2.62500 2.63902 2.65099 2.65519 2.66562 2.67263 2.68152 2.69528 2.70423 2.71556 2.71909 2.73280 2.74135 2.74547 2.76617 2.77872 2.78226 2.79236 2.80017 2.80858 2.81352 2.82748 2.83144 2.83817 2.84948 2.85108 2.86603 2.88820 2.90166 2.90344 2.92002 2.92308 2.92778 2.94830 2.95016 2.96760 2.99401 3.02194 3.04862 3.06182 3.06955 3.07441 3.09859 3.10160 3.11100 3.14253 3.15455 3.16421 3.19257 3.19889 3.20647 3.22375 3.22723 3.25965 3.28053 3.34018 3.39001 3.43138 3.43877 3.50224 3.52077 3.52641 3.55602 3.58040 3.67181 3.67625 3.67729 3.78186 3.80551 3.80896 3.81055 3.81919 3.83619 3.84294 3.85386 3.86896 3.88645 3.94936 3.99941 4.00978 4.06016 4.07833 4.10448 4.13500 4.15727 4.17212 4.20240 4.27165 4.28403 4.31912 4.40822 4.46842 4.64438 4.81204 4.82714 5.09888 5.21884 5.26077 5.44321 5.44585 5.52150 5.57053 5.77443 9.76879 9.84311 23.48015 23.75031 23.85224 23.87155 23.88714 23.89101 23.89777 23.93408 23.94185 23.94977 23.96864 23.98370 24.03319 24.06614 24.15297 25.82671 25.96781 26.10997 26.38341 26.58616 26.77158 35.48728 35.54449 35.68066 49.97450 50.01391 215.75960 215.84892 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 Cl Cl O O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.432428 0.390669 0.153162 -0.028087 0.252412 -0.174658 -0.218683 -0.450726 0.432400 -0.370094 -0.759754 -0.856383 0.218201 -0.004254 -0.455333 -0.346494 -0.725955 -0.086525 -0.893653 -0.080932 0.520701 -0.032574 0.207177 0.189756 0.202599 0.173848 0.169425 0.217665 0.235840 0.154544 0.161524 0.176698 0.147245 0.143573 0.144260 0.193664 0.184109 0.209670 0.172537 -0.00000 -8.43410792e-01 8.23149583e-01 -8.96392510e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1437 2.0922 -2.2784 3.7635 -166.3251 -148.2665 -136.8204 10.8832 -5.1280 -4.2780 -15.8544 2.2042 13.6503 10.8832 -5.1280 -4.2780 -36.1452 14.6523 -14.1008 -9.1543 23.6323 -49.2965 -10.0260 8.4686 4.1431 -7.1813 -8109.4131 -3042.0377 -1295.8870 25.0296 -276.0930 24.7112 -18.6262 -5.7452 7.2006 -1725.7086 -1428.6197 -723.2957 93.9655 -11.6789 43.6197 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1817.2730452 4.671E-9 7.264E-6 5.6105514,-13.6075692,7.9970178,-5.0152472,3.8646231,-5.6610271 C01 [X(C15H17Cl2N3O2)] -0.7017573 -0.8894764 -0.9533126 0.000000177 -0.000004507 -0.000012258 -0.000005930 0.000012155 0.000002485 -0.000011008 -0.000001439 0.000006734 0.000002557 -0.000002571 0.000008239 0.000012112 0.000000607 -0.000006202 0.000016898 -0.000009416 0.000008693 0.000027369 0.000003040 0.000022849 0.000012857 0.000006111 -0.000010576 -0.000004720 0.000003647 0.000003232 -0.000000919 0.000000240 -0.000007314 0.000002799 -0.000001426 -0.000002345 0.000007022 -0.000009929 0.000007740 0.000000216 -0.000008582 -0.000003197 0.000000410 0.000003854 -0.000001701 -0.000006979 0.000000106 0.000019471 -0.000001708 0.000001717 0.000003106 -0.000001516 0.000001546 -0.000002790 -0.000000664 0.000008949 -0.000008629 -0.000003503 0.000005758 0.000001475 -0.000024446 -0.000003178 -0.000004423 -0.000000334 -0.000020846 -0.000000408 -0.000025139 0.000005700 -0.000015615 0.000002823 -0.000000248 -0.000002020 0.000001552 -0.000000113 0.000002827 0.000004125 -0.000000359 0.000000953 -0.000000711 0.000002098 -0.000001925 0.000002814 0.000004442 -0.000001287 -0.000002044 -0.000000977 -0.000000657 -0.000004438 0.000000207 0.000001341 0.000001136 0.000001254 -0.000000472 -0.000001023 0.000000260 -0.000002163 -0.000000450 -0.000000551 0.000000845 0.000000100 0.000004255 -0.000003806 0.000001157 0.000003181 -0.000004083 -0.000000207 0.000003375 -0.000002763 -0.000005311 -0.000001987 0.000001363 0.000000508 -0.000001724 0.000000752 -0.000000221 -0.000002091 -0.000001005 0.000004638 -0.000002559 0.000003535 325.08539999999977 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;5;6;7;3;4;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nCl0Cl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0186,-1.311,2.1701;1.3282,-5.4263,-1.0495;-.7959,.8421,.2148;.4411,1.1931,-1.662;1.3626,2.6148,.6839;1.8131,3.6012,-.1379;.5408,4.4676,1.5149;.4627,.5727,-.3895;-1.5991,1.6455,-.6897;-.9383,1.3601,-2.0287;-3.0563,1.2465,-.5699;1.6132,1.2111,.4155;.6688,-.9449,-.5076;-3.6464,1.5225,.8165;.4948,-1.8431,.5539;1.0709,-1.4776,-1.7357;-5.1198,1.1247,.9153;.6927,-3.2129,.3987;1.2765,-2.8402,-1.9223;.6027,3.1516,1.6569;1.0798,-3.6941,-.8454;1.2979,4.69,.4041;-1.4629,2.6996,-.4209;-1.327,.4413,-2.4833;-1.0006,2.1861,-2.7356;-3.149,.1818,-.8136;-3.6187,1.8034,-1.3299;2.537,1.1266,-.1549;1.7354,.697,1.3665;-3.5339,2.5882,1.0492;-3.0659,.9762,1.5672;1.2208,-.8022,-2.5675;-5.5209,1.3284,1.9129;-5.7286,1.6776,.1916;-5.2538,.0563,.7145;.5466,-3.8862,1.2325;1.5823,-3.2243,-2.8868;.1286,2.557,2.4214;1.4768,5.6714,-.0082; Gaussian 16 GINC-DUBNIO PAULAPLA Optimization propiconazole_RR CONF78 octanol EM64L-G16RevC.01 111 C1[X(C15H17Cl2N3O2)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.08539999999977 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;5;6;7;3;4;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nCl0Cl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0186,-1.311,2.1701;1.3282,-5.4263,-1.0495;-.7959,.8421,.2148;.4411,1.1931,-1.662;1.3626,2.6148,.6839;1.8131,3.6012,-.1379;.5408,4.4676,1.5149;.4627,.5727,-.3895;-1.5991,1.6455,-.6897;-.9383,1.3601,-2.0287;-3.0563,1.2465,-.5699;1.6132,1.2111,.4155;.6688,-.9449,-.5076;-3.6465,1.5225,.8165;.4948,-1.8431,.5539;1.0709,-1.4776,-1.7357;-5.1198,1.1247,.9153;.6927,-3.2129,.3987;1.2765,-2.8402,-1.9223;.6027,3.1516,1.6569;1.0798,-3.6941,-.8454;1.2979,4.69,.4041;-1.4629,2.6996,-.4209;-1.327,.4413,-2.4833;-1.0006,2.1861,-2.7356;-3.149,.1818,-.8136;-3.6187,1.8034,-1.3299;2.537,1.1266,-.1549;1.7354,.697,1.3665;-3.5339,2.5882,1.0492;-3.0659,.9762,1.5672;1.2208,-.8022,-2.5675;-5.5209,1.3284,1.9129;-5.7286,1.6776,.1916;-5.2538,.0563,.7145;.5466,-3.8862,1.2325;1.5823,-3.2243,-2.8868;.1286,2.557,2.4214;1.4768,5.6714,-.0082; Optimization propiconazole_RR CONF78 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RR/octanol/CONF78/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 16 16 17 17 17 18 18 19 19 20 22 15 21 8 9 8 10 6 12 20 22 20 22 12 13 10 11 23 24 25 14 26 27 28 29 15 16 17 30 31 18 19 32 33 34 35 21 36 21 37 38 39 1.7669 1.7618 1.4218 1.4522 1.4158 1.4371 1.3606 1.4509 1.3462 1.3209 1.3251 1.3626 1.5425 1.5361 1.5202 1.5156 1.0964 1.0963 1.089 1.5318 1.0962 1.0972 1.089 1.0879 1.4013 1.3978 1.5294 1.0966 1.095 1.3927 1.3906 1.0819 1.0943 1.0955 1.0954 1.3889 1.0816 1.3883 1.0823 1.0783 1.0795 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 8 8 6 6 12 5 20 3 3 3 4 4 12 3 3 3 10 10 11 4 4 4 9 9 24 9 9 9 14 14 26 5 5 5 8 8 28 8 8 15 11 11 11 17 17 30 1 1 13 13 13 19 14 14 14 33 33 34 15 15 21 16 16 21 5 5 7 2 2 18 6 6 7 3 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 9 10 12 20 20 22 22 4 12 13 12 13 13 10 11 23 11 23 23 9 24 25 24 25 25 14 26 27 26 27 27 8 28 29 28 29 29 15 16 16 17 30 31 30 31 31 13 18 18 19 32 32 33 34 35 34 35 35 21 36 36 21 37 37 7 38 38 18 19 19 7 39 39 109.249 107.1486 122.1698 109.5363 128.092 102.7429 102.9119 106.5897 111.0997 109.7916 107.4034 111.4595 110.4202 101.7905 109.6929 108.0873 115.9845 110.0275 110.6816 102.3756 110.4086 107.9753 111.6231 113.8588 110.2607 113.2364 108.6239 107.7261 110.0952 109.756 107.1983 111.6002 108.573 108.357 109.0981 110.1428 109.0199 123.9431 118.859 117.1926 112.5072 109.1217 109.0516 109.7506 109.6742 106.5551 122.229 115.875 121.8955 122.2663 118.5167 119.2163 111.3198 111.184 111.082 107.7353 107.6911 107.6538 118.6932 120.4725 120.8343 118.5317 120.6027 120.8656 110.1798 122.7348 127.0852 118.9262 119.6596 121.4139 114.6268 121.8732 123.4989 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 9 9 9 8 8 8 10 10 10 8 8 8 12 20 6 6 6 20 20 20 6 6 12 12 5 5 22 22 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 12 12 3 3 3 11 11 11 23 23 23 3 3 3 10 10 10 23 23 23 9 9 9 26 26 26 27 27 27 8 8 16 16 8 8 15 15 11 11 11 30 30 30 31 31 31 1 1 13 13 13 13 32 32 15 15 36 36 16 16 37 37 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 8 8 8 9 9 9 8 8 8 10 10 10 6 6 12 12 12 12 12 12 20 20 20 20 22 22 20 20 22 22 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 4 12 13 10 11 23 3 12 13 9 24 25 22 22 8 28 29 8 28 29 7 38 7 38 7 39 5 38 6 39 5 28 29 5 28 29 5 28 29 15 16 15 16 15 16 4 24 25 4 24 25 4 24 25 14 26 27 14 26 27 14 26 27 17 30 31 17 30 31 17 30 31 1 18 1 18 19 32 19 32 33 34 35 33 34 35 33 34 35 21 36 21 36 21 37 21 37 2 19 2 19 2 18 2 18 -0.4291 116.2807 -121.2867 21.133 144.5058 -94.7297 -22.2786 -141.4242 97.5055 34.8479 -84.1102 155.2819 175.6995 0.4757 -92.6019 27.6811 145.958 81.6758 -158.0412 -39.7643 -0.4728 179.3789 -175.3348 4.5169 -0.3377 179.2883 0.2461 -179.5975 0.0677 -179.5514 -50.883 -170.8574 69.5158 65.327 -54.6474 -174.2741 -172.951 67.0746 -52.5521 -50.213 130.6474 -168.0852 12.7752 72.6218 -106.5177 -33.4314 84.6685 -149.6958 -152.4237 -34.3239 91.3119 81.0035 -160.8966 -35.2608 63.6542 -58.9794 -174.7832 178.2289 55.5953 -60.2085 -55.5274 -178.161 66.0352 179.5241 57.464 -58.5622 -58.6624 179.2774 63.2512 59.1083 -62.9518 -178.978 -0.3056 179.9585 178.8471 -0.8887 -179.9133 -0.2298 0.8892 -179.4273 179.913 -59.9578 59.9086 -58.3836 61.7456 -178.388 58.3531 178.4823 -61.6513 -179.4396 0.5792 0.312 -179.6691 -0.3092 179.6421 -179.9906 -0.0393 -179.8582 0.3107 0.1229 -179.7082 179.8569 -0.3132 -0.0942 179.7357 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00106 0.00221 0.00284 0.00353 0.00384 0.00487 0.00626 0.00814 0.00876 0.01261 0.01715 0.01799 0.02090 0.02326 0.02454 0.02529 0.02722 0.02996 0.03337 0.03556 0.03675 0.03715 0.03811 0.03902 0.03918 0.04237 0.04388 0.04518 0.04547 0.04731 0.05117 0.05235 0.05771 0.05965 0.06929 0.07185 0.07291 0.07361 0.08353 0.08767 0.09109 0.09864 0.10099 0.10347 0.10890 0.11287 0.11701 0.11750 0.11867 0.12053 0.12119 0.12306 0.13458 0.13721 0.14964 0.15402 0.15617 0.15798 0.17579 0.18049 0.18315 0.19373 0.20161 0.20403 0.21176 0.21897 0.22167 0.23212 0.23673 0.23894 0.25022 0.25287 0.25484 0.25991 0.27907 0.28299 0.28879 0.29237 0.30224 0.30480 0.32155 0.32256 0.32547 0.32744 0.32878 0.32961 0.33176 0.33270 0.33564 0.34015 0.34114 0.34628 0.34735 0.35096 0.35959 0.36134 0.36247 0.36516 0.36903 0.37226 0.37665 0.37770 0.40331 0.42630 0.44362 0.45178 0.46419 0.49723 0.50122 0.51629 0.55492 Angle between quadratic step and forces= 75.94 degrees. 1 2 0.00063116 0.00000018 0.00000013 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 3.33903 3.32934 2.68689 2.74420 2.67552 2.71571 2.57116 2.74178 2.54390 2.49616 2.50409 2.57490 2.91497 2.90279 2.87268 2.86407 2.07187 2.07161 2.05794 2.89472 2.07146 2.07337 2.05788 2.05591 2.64814 2.64145 2.89006 2.07234 2.06932 2.63191 2.62778 2.04447 2.06797 2.07013 2.06992 2.62470 2.04389 2.62359 2.04531 2.03772 2.03990 1.90675 1.87010 2.13226 1.91177 2.23563 1.79320 1.79615 1.86034 1.93906 1.91622 1.87454 1.94534 1.92720 1.77658 1.91450 1.88648 2.02431 1.92034 1.93176 1.78679 1.92699 1.88452 1.94819 1.98721 1.92441 1.97635 1.89585 1.88018 1.92152 1.91560 1.87096 1.94779 1.89496 1.89119 1.90412 1.92235 1.90276 2.16322 2.07448 2.04540 1.96362 1.90453 1.90331 1.91551 1.91418 1.85974 2.13330 2.02240 2.12748 2.13395 2.06851 2.08072 1.94290 1.94053 1.93875 1.88034 1.87956 1.87891 2.07159 2.10264 2.10896 2.06877 2.10491 2.10950 1.92300 2.14213 2.21806 2.07565 2.08845 2.11907 2.00062 2.12709 2.15546 -0.00749 2.02948 -2.11685 0.36884 2.52210 -1.65335 -0.38884 -2.46832 1.70179 0.60821 -1.46800 2.71018 3.06653 0.00830 -1.61621 0.48313 2.54745 1.42551 -2.75834 -0.69402 -0.00825 3.13075 -3.06017 0.07884 -0.00589 3.12917 0.00430 -3.13457 0.00118 -3.13376 -0.88808 -2.98202 1.21328 1.14017 -0.95378 -3.04166 -3.01856 1.17067 -0.91721 -0.87638 2.28023 -2.93364 0.22297 1.26749 -1.85908 -0.58349 1.47774 -2.61268 -2.66030 -0.59906 1.59369 1.41378 -2.80818 -0.61542 1.11098 -1.02939 -3.05054 3.11068 0.97032 -1.05084 -0.96914 -3.10950 1.15253 3.13329 1.00294 -1.02210 -1.02385 3.12898 1.10394 1.03164 -1.09872 -3.12376 -0.00533 3.14087 3.12147 -0.01551 -3.14008 -0.00401 0.01552 -3.13160 3.14007 -1.04646 1.04560 -1.01899 1.07766 -3.11346 1.01845 3.11510 -1.07602 -3.13181 0.01011 0.00545 -3.13582 -0.00540 3.13535 -3.14143 -0.00069 -3.13912 0.00542 0.00214 -3.13650 3.13910 -0.00547 -0.00164 3.13698 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -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 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 -0.00007 0.00008 0.00001 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-0.00042 -0.00045 0.00025 0.00029 0.00027 0.00004 -0.00003 -0.00071 -0.00075 -0.00070 -0.00062 -0.00066 -0.00061 -0.00011 0.00000 -0.00019 -0.00007 0.00017 -0.00004 0.00020 0.00008 -0.00023 -0.00002 -0.00037 -0.00031 -0.00035 -0.00038 -0.00032 -0.00036 -0.00035 -0.00029 -0.00033 0.00005 0.00003 0.00008 0.00006 0.00002 0.00000 0.00002 -0.00001 0.00003 -0.00001 -0.00005 -0.00001 -0.00000 -0.00004 0.00000 -0.00022 -0.00024 -0.00025 -0.00019 -0.00021 -0.00022 -0.00022 -0.00024 -0.00025 -0.00007 -0.00008 -0.00009 -0.00004 -0.00005 -0.00005 -0.00003 -0.00004 -0.00005 -0.00003 -0.00003 -0.00001 -0.00002 0.00002 0.00001 0.00001 -0.00001 0.00018 0.00018 0.00018 0.00020 0.00019 0.00019 0.00020 0.00020 0.00020 0.00001 0.00003 0.00001 0.00003 0.00001 0.00003 0.00002 0.00004 0.00000 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 -0.00003 -0.00003 -0.00007 -0.00007 0.00008 0.00001 -0.00006 0.00002 -0.00001 0.00002 0.00002 0.00002 0.00000 0.00000 -0.00003 0.00001 0.00002 -0.00001 -0.00000 -0.00000 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2.07013 2.06992 2.62470 2.04390 2.62360 2.04531 2.03771 2.03990 1.90674 1.87005 2.13228 1.91178 2.23561 1.79320 1.79616 1.86032 1.93904 1.91621 1.87458 1.94534 1.92720 1.77660 1.91453 1.88646 2.02429 1.92032 1.93177 1.78677 1.92698 1.88452 1.94817 1.98724 1.92444 1.97635 1.89587 1.88015 1.92152 1.91559 1.87097 1.94779 1.89491 1.89122 1.90411 1.92233 1.90281 2.16323 2.07445 2.04542 1.96361 1.90454 1.90330 1.91552 1.91417 1.85974 2.13331 2.02243 2.12744 2.13395 2.06851 2.08071 1.94289 1.94052 1.93874 1.88034 1.87957 1.87892 2.07163 2.10262 2.10894 2.06877 2.10492 2.10949 1.92299 2.14211 2.21808 2.07566 2.08847 2.11905 2.00061 2.12709 2.15547 -0.00704 2.02995 -2.11639 0.36855 2.52181 -1.65361 -0.38926 -2.46873 1.70134 0.60846 -1.46771 2.71045 3.06657 0.00827 -1.61691 0.48238 2.54675 1.42489 -2.75900 -0.69463 -0.00836 3.13076 -3.06036 0.07876 -0.00573 3.12913 0.00449 -3.13449 0.00095 -3.13379 -0.88845 -2.98233 1.21293 1.13979 -0.95409 -3.04202 -3.01892 1.17038 -0.91754 -0.87633 2.28026 -2.93356 0.22303 1.26751 -1.85908 -0.58346 1.47773 -2.61265 -2.66031 -0.59911 1.59369 1.41378 -2.80821 -0.61541 1.11075 -1.02962 -3.05079 3.11049 0.97011 -1.05106 -0.96936 -3.10974 1.15228 3.13322 1.00285 -1.02219 -1.02389 3.12893 1.10389 1.03160 -1.09876 -3.12381 -0.00537 3.14083 3.12146 -0.01553 -3.14006 -0.00400 0.01552 -3.13160 3.14026 -1.04628 1.04578 -1.01879 1.07786 -3.11327 1.01866 3.11531 -1.07582 -3.13180 0.01014 0.00546 -3.13579 -0.00539 3.13537 -3.14141 -0.00065 -3.13911 0.00543 0.00213 -3.13652 3.13908 -0.00548 -0.00167 3.13695 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000003 0.004303 0.000631 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.384656e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2148.9561139588 39 39 39 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 -0.0465160664 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 5.386757 0.000000 3.020319 6.738131 0.000000 4.597187 6.706542 2.275023 0.000000 4.407598 8.225878 2.832277 2.893794 0.000000 5.716317 9.086292 3.813613 3.162939 1.360601 0.000000 5.838971 10.251102 4.076935 4.563508 2.190621 2.258637 0.000000 3.208943 6.096959 1.421840 1.415826 2.476340 3.325404 4.336235 0.000000 4.419992 7.662133 1.452166 2.304889 3.405642 3.971435 4.171813 2.343460 0.000000 5.067577 7.221534 2.306904 1.437092 3.771887 4.020934 4.939821 2.295572 1.520157 0.000000 4.848109 7.998807 2.426755 3.664383 4.792873 5.426073 5.259387 3.587481 1.515598 2.574250 0.000000 3.461562 6.803165 2.445432 2.385459 1.450887 2.461386 3.600438 1.542535 3.424788 3.536502 4.772534 0.000000 2.779715 4.561961 2.420796 2.440376 3.817374 4.702386 5.779415 1.536089 3.447689 3.195249 4.322388 2.528322 0.000000 4.826339 8.747262 2.991797 4.791622 5.128520 5.919330 5.166673 4.386494 2.544680 3.931303 1.531821 5.284100 5.144170 0.000000 1.766937 4.013105 2.998449 3.759167 4.543439 5.644142 6.383585 2.593683 4.254502 4.357027 4.839318 3.255514 1.401338 5.342799 0.000000 4.048543 4.016101 3.559504 2.744901 4.763147 5.375652 6.796546 2.527064 4.239870 3.489302 5.080747 3.485883 1.397793 6.145519 2.389106 0.000000 5.823296 9.399659 4.389481 6.129585 6.655572 7.436938 6.601312 5.759504 3.904245 5.119346 2.545379 6.752139 6.310030 1.529351 6.360981 7.219780 0.000000 2.685093 2.720347 4.323488 4.870593 5.873046 6.926406 7.762685 3.873683 5.480962 5.428150 5.905947 4.518863 2.442529 6.436348 1.392747 2.776723 7.270985 0.000000 4.546263 2.729886 4.735036 4.127049 6.046189 6.705410 8.109190 3.828779 5.468931 4.749618 6.107661 4.689550 2.441888 7.125226 2.781499 1.390563 8.042726 2.422144 0.000000 4.529759 9.023863 3.060929 3.857047 1.346176 2.210977 1.325106 3.295082 3.552845 4.378072 4.687888 2.515384 4.633552 4.627691 5.116102 5.758283 6.116023 6.488268 7.011767 0.000000 3.987300 1.761811 5.021804 4.995873 6.497728 7.366026 8.513167 4.335222 5.975896 5.569324 6.449272 5.092685 2.800181 7.232671 2.392988 2.388606 8.047127 1.388932 1.388347 7.304188 0.000000 6.384898 10.220222 4.384765 4.151091 2.094968 1.320910 1.362580 4.275427 4.342599 4.691233 5.636084 3.493125 5.742703 5.886402 6.583956 6.532200 7.359360 7.926064 7.881361 2.102248 8.479449 0.000000 4.999299 8.614844 2.073516 2.726766 3.034998 3.409505 3.299660 2.869200 1.096389 2.157436 2.161674 3.518146 4.223025 2.772148 5.041682 5.059428 4.199943 6.346360 6.359835 2.964431 6.893798 3.501992 0.000000 5.151269 6.598085 2.778898 2.089434 4.689269 5.034415 5.973700 2.757544 2.177345 1.096251 2.701836 4.200067 3.131835 4.175779 4.214478 3.160859 5.138424 5.073328 4.226254 5.311289 5.057367 5.768720 3.061334 0.000000 6.110194 8.137256 3.248544 2.053567 4.178678 4.082486 5.064344 3.201272 2.199103 1.089015 3.130346 4.208549 4.189774 4.478633 5.412137 4.325931 5.605744 6.468446 5.577664 4.774504 6.517482 4.627063 2.415596 1.792918 0.000000 4.600499 7.179952 2.651534 3.825081 5.340096 6.063879 6.115900 3.657415 2.135358 2.784186 1.096171 5.024807 3.992330 2.168388 4.387138 4.627230 2.786126 5.268036 5.472336 5.384939 5.736380 6.448342 3.055579 2.484939 3.510998 0.000000 5.931199 8.764600 3.358334 4.118825 5.433907 5.844402 5.700200 4.365342 2.124485 2.805183 1.097182 5.547061 5.158659 2.164828 5.810812 5.737726 2.784803 6.836594 6.773195 5.344002 7.247913 5.959197 2.505416 2.904703 2.996169 1.765397 0.000000 4.205904 6.723212 3.365319 2.582335 2.073028 2.578319 4.235010 2.159747 4.202657 3.955171 5.609966 1.088981 2.811644 6.271760 3.673145 3.380861 7.731255 4.747568 4.521901 3.335307 5.083183 3.813870 4.306246 4.563017 4.505174 5.801419 6.303222 0.000000 2.761353 6.595242 2.784742 3.330646 2.069522 3.271628 3.958108 2.172286 4.030706 4.372169 5.197362 1.087939 2.710226 5.472513 2.941325 3.846303 6.883390 4.160678 4.851589 2.718871 4.960173 4.130589 4.175428 4.925890 5.150729 5.373575 6.095963 1.772484 0.000000 5.392645 9.606090 3.352929 5.009775 4.910223 5.570076 4.511338 4.701559 2.766948 4.209335 2.156301 5.365692 5.706933 1.096633 6.009307 6.744670 2.162178 7.206962 7.838165 4.218801 8.021386 5.308475 2.542192 4.685912 4.572060 3.067367 2.506598 6.359377 5.607423 0.000000 3.887015 8.194357 2.645800 4.772256 4.803895 5.796795 5.020053 4.054946 2.773691 4.195784 2.154220 4.824504 4.684390 1.095039 4.653328 5.834696 2.160017 5.748136 6.752613 4.266039 6.694692 5.847056 3.081018 4.440342 4.923801 2.511212 3.063178 5.863506 4.813624 1.756716 0.000000 4.914157 4.868053 3.809385 2.325660 4.718822 5.063863 6.700653 2.684880 4.179569 3.102833 5.146015 3.620173 2.137349 6.367522 3.369498 1.081889 7.486444 3.858610 2.138411 5.818832 3.368744 6.244999 4.906368 2.836333 3.727315 4.810356 5.633938 3.357495 4.241242 6.868929 6.215655 0.000000 6.141556 10.065422 5.044420 6.952997 7.109724 7.947245 6.837882 6.455648 4.717498 6.044595 3.499334 7.290497 7.024191 2.180232 6.934943 8.039775 1.094322 7.843796 8.848195 6.394360 8.740878 7.750641 4.877964 6.140234 6.540461 3.791379 3.789435 8.321405 7.304192 2.506238 2.504094 8.370431 0.000000 6.773220 10.089825 5.003051 6.460349 7.169808 7.790100 6.988573 6.315875 4.222621 5.289343 2.811894 7.360011 6.949337 2.179400 7.159372 7.739704 1.095465 8.074216 8.599440 6.663686 8.734111 7.647939 4.429012 5.296951 5.584030 3.146792 2.604332 8.291151 7.619266 2.526093 3.078006 7.877587 1.768598 0.000000 5.637978 8.746071 4.554207 6.274780 7.093997 7.952016 7.326533 5.845013 4.225477 5.277190 2.809919 6.969899 6.129740 2.178041 6.056369 6.954037 1.095357 6.793254 7.614948 6.690883 7.524185 8.030752 4.759001 5.078832 5.876228 2.604103 3.147348 7.911902 7.048764 3.079105 2.521969 7.309563 1.768011 1.768514 0.000000 2.790960 2.861952 5.019377 5.847054 6.574901 7.716344 8.358510 4.745498 6.236830 6.353232 6.524932 5.271393 3.419642 6.856256 2.153462 3.858300 7.570867 1.081582 3.402883 7.050709 2.153816 8.648757 7.081259 6.003746 7.417039 5.864501 7.502422 5.569034 4.736692 7.655178 6.066691 4.940186 8.029290 8.450877 7.032512 0.000000 5.628395 2.879064 5.640119 4.723912 6.847874 7.361811 8.923289 4.680541 6.217970 5.301546 6.846417 5.529877 3.419223 7.974096 3.863825 2.153485 8.848116 3.403885 1.082332 7.890242 2.154239 8.575945 7.102572 4.697203 5.997238 6.187493 7.399443 5.225403 5.787085 8.686366 7.686918 2.469669 9.706728 9.324971 8.394341 4.298833 0.000000 3.877654 8.787408 2.943559 4.316481 2.131867 3.236935 2.154507 3.456855 3.673515 4.730111 4.561689 2.835244 4.597104 4.230485 4.793948 5.869156 5.644994 6.140117 7.022389 1.078313 7.117005 3.160107 3.260603 5.536270 5.292116 5.181588 5.355556 3.805692 2.674722 3.911266 3.665170 6.112699 5.803856 6.328649 6.175562 6.565206 7.982044 0.000000 7.458251 11.147441 5.342061 4.885038 3.136086 2.101405 2.155337 5.212544 5.112164 5.338842 6.359629 4.482438 6.684140 6.643950 7.599226 7.365981 8.064874 8.928174 8.726453 3.144258 9.411202 1.079469 4.200450 6.429716 5.071798 7.223759 6.532461 4.669138 5.167381 5.977622 6.720421 6.965823 8.456994 8.240674 8.795143 9.682568 9.350455 4.173776 0.000000 C15H17Cl2N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.08539999999977 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;5;6;7;3;4;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nCl0Cl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9576,.4462,2.3422;-5.734,-.0471,-.0991;.9775,.538,.0251;.7174,-.8934,-1.724;2.2467,-1.9502,.4938;2.9521,-2.697,-.3984;4.3506,-1.5535,.9574;.3256,-.6575,-.3841;1.7882,1.0402,-1.0702;1.1412,.3668,-2.2697;1.7672,2.5556,-1.0681;.799,-1.8628,.4541;-1.1963,-.4868,-.2654;2.3963,3.167,.1877;-1.843,-.0096,.8826;-2.0016,-.8399,-1.3519;2.3768,4.6961,.1671;-3.2275,.1292,.9433;-3.386,-.7129,-1.3222;3.0981,-1.2732,1.2868;-3.9824,-.2237,-.1678;4.2049,-2.4284,-.0769;2.8103,.6669,-.9361;.2777,.9349,-2.6348;1.832,.1639,-3.0867;.7288,2.8915,-1.1708;2.3087,2.8984,-1.9586;.4082,-2.7788,.0133;.4328,-1.7763,1.4749;3.4292,2.8108,.2818;1.8592,2.8033,1.0699;-1.5253,-1.2198,-2.2459;2.829,5.112,1.0728;2.9313,5.0875,-.6927;1.3516,5.0762,.1022;-3.7023,.505,1.8395;-3.9833,-.9892,-2.1815;2.7643,-.606,2.0655;5.0361,-2.8792,-.5976; 0.3458483 0.1493135 0.1301839 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= 602 RedAO= T EigKep= 2.33D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 7.53D-07 NBFU= 599 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= 615 613 613 614 615 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.27304523787 -1817.27304524 1 1.811341632336e+03 -8.573750520915e+03 2.796231586629e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605233232 LenY= 6604843232 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= 39. Will process 40 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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. 12057 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 6606028800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 800000000 NMat= 117 IRICut= 292 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 4.54D-14 1.00D-09 XBig12= 2.58D+02 5.65D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 4.54D-14 1.00D-09 XBig12= 4.42D+01 8.13D-01. 117 vectors produced by pass 2 Test12= 4.54D-14 1.00D-09 XBig12= 3.42D-01 5.70D-02. 117 vectors produced by pass 3 Test12= 4.54D-14 1.00D-09 XBig12= 1.87D-03 3.44D-03. 117 vectors produced by pass 4 Test12= 4.54D-14 1.00D-09 XBig12= 6.40D-06 2.57D-04. 105 vectors produced by pass 5 Test12= 4.54D-14 1.00D-09 XBig12= 1.43D-08 1.16D-05. 45 vectors produced by pass 6 Test12= 4.54D-14 1.00D-09 XBig12= 2.12D-11 3.68D-07. 3 vectors produced by pass 7 Test12= 4.54D-14 1.00D-09 XBig12= 2.52D-14 9.48D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 738 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 297.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 365.570 -3.891 239.863 8.407 31.596 286.748 391.171 -3.232 263.089 10.248 44.359 336.053 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT136351.100S Thu Sep 9 05:29:19 2021 -101.56504 -101.56339 -19.14857 -19.14132 -14.40652 -14.34534 -14.31397 -10.30471 -10.25771 -10.25306 -10.24164 -10.22727 -10.22453 -10.22306 -10.22265 -10.20949 -10.20295 -10.19634 -10.19575 -10.16526 -10.15999 -10.15137 -9.47958 -9.47831 -7.24413 -7.24291 -7.23449 -7.23408 -7.23323 -7.23259 -1.11064 -1.08706 -1.01076 -0.91920 -0.91379 -0.88353 -0.85540 -0.84069 -0.81632 -0.78238 -0.76149 -0.74577 -0.73297 -0.68591 -0.65397 -0.63408 -0.63146 -0.61680 -0.60614 -0.59549 -0.57719 -0.54963 -0.54284 -0.52424 -0.50840 -0.49455 -0.48822 -0.47421 -0.46704 -0.45990 -0.45297 -0.44683 -0.44041 -0.43504 -0.42947 -0.42132 -0.41581 -0.41015 -0.40180 -0.39015 -0.38722 -0.37889 -0.37262 -0.36887 -0.36096 -0.34408 -0.33960 -0.33350 -0.32945 -0.32621 -0.32416 -0.31921 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1.24470 1.25026 1.26145 1.27623 1.29206 1.29784 1.30258 1.30723 1.31392 1.32765 1.33139 1.33681 1.35155 1.36353 1.37136 1.39329 1.39531 1.42961 1.43773 1.45257 1.46554 1.47845 1.48610 1.49355 1.50790 1.52461 1.52952 1.53303 1.54608 1.54860 1.56137 1.56856 1.57007 1.57998 1.58296 1.59230 1.59907 1.61118 1.61354 1.61674 1.62551 1.64344 1.64664 1.65783 1.67450 1.67714 1.68102 1.68787 1.69953 1.70723 1.71480 1.72071 1.72389 1.72966 1.74179 1.74559 1.75984 1.76480 1.76623 1.78448 1.79555 1.80047 1.80330 1.80996 1.81798 1.83209 1.84701 1.85498 1.86460 1.87819 1.89027 1.90084 1.90638 1.91572 1.91852 1.93711 1.94612 1.95327 1.95789 1.97137 1.98310 1.98711 2.01200 2.01872 2.02756 2.04165 2.04789 2.07740 2.08425 2.09760 2.11836 2.11922 2.14136 2.15270 2.15842 2.17208 2.19249 2.20564 2.21784 2.22532 2.24525 2.24867 2.25526 2.27673 2.28140 2.28429 2.29356 2.30381 2.31097 2.32193 2.34508 2.35924 2.37710 2.37934 2.38311 2.39234 2.40656 2.41444 2.42989 2.45211 2.46602 2.46880 2.48019 2.51123 2.51878 2.52386 2.53191 2.55274 2.55663 2.56222 2.57024 2.58746 2.60081 2.60584 2.60927 2.61761 2.62500 2.63902 2.65099 2.65519 2.66562 2.67263 2.68152 2.69528 2.70423 2.71556 2.71909 2.73280 2.74135 2.74547 2.76617 2.77872 2.78226 2.79236 2.80017 2.80858 2.81352 2.82748 2.83144 2.83817 2.84948 2.85108 2.86603 2.88820 2.90166 2.90344 2.92002 2.92308 2.92778 2.94830 2.95016 2.96760 2.99401 3.02194 3.04862 3.06182 3.06955 3.07441 3.09859 3.10160 3.11100 3.14253 3.15455 3.16421 3.19257 3.19889 3.20647 3.22375 3.22723 3.25965 3.28053 3.34018 3.39001 3.43138 3.43877 3.50224 3.52077 3.52641 3.55602 3.58040 3.67181 3.67625 3.67729 3.78186 3.80551 3.80896 3.81055 3.81919 3.83619 3.84294 3.85386 3.86896 3.88645 3.94936 3.99941 4.00978 4.06016 4.07833 4.10448 4.13500 4.15727 4.17212 4.20240 4.27165 4.28403 4.31912 4.40822 4.46842 4.64438 4.81204 4.82714 5.09888 5.21884 5.26077 5.44321 5.44585 5.52150 5.57053 5.77443 9.76879 9.84311 23.48015 23.75031 23.85224 23.87155 23.88714 23.89101 23.89777 23.93408 23.94185 23.94977 23.96864 23.98370 24.03319 24.06614 24.15297 25.82671 25.96781 26.10997 26.38341 26.58616 26.77158 35.48728 35.54449 35.68066 49.97450 50.01391 215.75960 215.84892 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 Cl Cl O O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.432428 0.390669 0.153162 -0.028087 0.252412 -0.174658 -0.218683 -0.450725 0.432400 -0.370094 -0.759754 -0.856383 0.218201 -0.004254 -0.455333 -0.346494 -0.725955 -0.086525 -0.893653 -0.080933 0.520700 -0.032573 0.207177 0.189756 0.202599 0.173848 0.169425 0.217665 0.235840 0.154544 0.161524 0.176698 0.147245 0.143573 0.144260 0.193664 0.184109 0.209670 0.172537 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Cl Cl O O N N N C C C C C C C C C C C C C C C 0.432428 0.390669 0.153162 -0.028087 0.252412 -0.174658 -0.218683 -0.450725 0.639577 0.022261 -0.416482 -0.402879 0.218201 0.311813 -0.455333 -0.169795 -0.290876 0.107139 -0.709544 0.128737 0.520700 0.139964 -0.00000 -8.43409599e-01 8.23149322e-01 -8.96392944e-01 3.65569535e+02 -3.89134863e+00 2.39863222e+02 8.40658914e+00 3.15957803e+01 2.86748114e+02 -7.2528 -2.8455 0.0008 0.0017 0.0018 6.6177 15.4474 28.7623 42.4755 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.7994 27.8165 42.4089 48.9731 57.1893 71.3006 82.2614 103.4449 110.7047 150.8161 161.7534 170.5286 196.9332 206.3387 245.8820 254.4976 259.0410 290.9834 333.3163 340.7913 374.0864 380.9276 401.1159 412.3842 460.0674 490.4906 500.3489 531.0181 573.9556 631.2584 657.7291 674.1087 678.7083 690.9169 715.7980 745.3880 757.9668 793.6968 816.8290 842.8206 857.1523 876.1875 886.4779 896.3000 902.4815 904.9591 915.1708 946.5468 978.6296 988.9218 1011.4607 1019.3226 1024.5341 1039.2704 1057.9204 1068.8623 1078.5312 1106.8719 1116.9982 1142.2123 1144.0201 1156.9557 1166.9234 1179.7386 1208.0968 1225.8977 1232.2380 1245.3015 1269.6333 1288.0957 1288.8953 1293.8016 1307.9336 1330.2909 1335.8569 1352.1852 1374.9969 1389.2582 1389.9392 1399.6669 1406.7839 1409.1138 1430.6710 1463.1010 1463.5375 1477.2625 1480.8211 1486.2216 1492.9544 1497.5540 1501.7897 1532.4809 1591.9805 1619.4232 3008.8366 3012.1629 3014.5157 3016.8312 3026.6633 3040.4540 3058.3234 3075.3311 3077.3672 3106.9351 3131.0089 3164.0860 3200.9909 3212.6501 3213.9502 3248.5791 3264.6461 4.9723 8.2805 7.4362 5.6511 4.7655 2.7643 1.9883 5.4030 3.8204 6.4295 5.0175 6.3817 4.5879 4.9934 4.3407 2.5901 1.7481 5.7383 4.7355 6.6215 5.6789 2.9685 9.8135 2.3347 3.6137 3.5950 3.5063 5.7280 4.4424 3.9548 3.5945 5.4262 4.1082 3.7884 5.6822 4.4731 1.1610 6.9562 5.1689 1.4993 1.9882 1.5017 1.4483 1.8936 1.4089 1.9321 2.4593 7.1186 4.9338 1.4044 1.9485 3.5616 5.8540 2.9031 2.8203 3.5747 3.0699 2.3550 2.7260 2.0498 2.3328 2.6078 1.5820 2.3995 2.1551 2.4359 1.8236 1.4153 1.2944 2.0832 1.6876 1.2977 6.0148 1.1015 2.3682 1.5677 1.2105 1.9527 1.4594 1.6089 2.6579 1.2705 1.6716 1.5685 1.0996 1.9640 1.0525 1.0392 2.4246 1.0914 1.0981 3.6608 7.6079 6.3997 1.0510 1.0454 1.0653 1.0783 1.0723 1.0960 1.1033 1.1036 1.1011 1.0599 1.0998 1.1079 1.0896 1.0935 1.0948 1.0963 1.1004 0.0006 0.0038 0.0079 0.0080 0.0092 0.0083 0.0079 0.0341 0.0276 0.0862 0.0773 0.1093 0.1048 0.1253 0.1546 0.0988 0.0691 0.2863 0.3100 0.4531 0.4682 0.2538 0.9303 0.2339 0.4507 0.5096 0.5172 0.9516 0.8622 0.9285 0.9162 1.4528 1.1150 1.0655 1.7153 1.4643 0.3930 2.5819 2.0320 0.6275 0.8606 0.6792 0.6706 0.8963 0.6761 0.9323 1.2136 3.7578 2.7840 0.8092 1.1745 2.1803 3.6204 1.8474 1.8597 2.4062 2.1039 1.7000 2.0039 1.5756 1.7989 2.0567 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oldchk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RR/octanol/CONF #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 propiconazole_RR CONF78 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2148.9561139588 39 39 39 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 -0.0465160664 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.386757 0.000000 3.020319 6.738131 0.000000 4.597187 6.706542 2.275023 0.000000 4.407598 8.225878 2.832277 2.893794 0.000000 5.716317 9.086292 3.813613 3.162939 1.360601 0.000000 5.838971 10.251102 4.076935 4.563508 2.190621 2.258637 0.000000 3.208943 6.096959 1.421840 1.415826 2.476340 3.325404 4.336235 0.000000 4.419992 7.662133 1.452166 2.304889 3.405642 3.971435 4.171813 2.343460 0.000000 5.067577 7.221534 2.306904 1.437092 3.771887 4.020934 4.939821 2.295572 1.520157 0.000000 4.848109 7.998807 2.426755 3.664383 4.792873 5.426073 5.259387 3.587481 1.515598 2.574250 0.000000 3.461562 6.803165 2.445432 2.385459 1.450887 2.461386 3.600438 1.542535 3.424788 3.536502 4.772534 0.000000 2.779715 4.561961 2.420796 2.440376 3.817374 4.702386 5.779415 1.536089 3.447689 3.195249 4.322388 2.528322 0.000000 4.826339 8.747262 2.991797 4.791622 5.128520 5.919330 5.166673 4.386494 2.544680 3.931303 1.531821 5.284100 5.144170 0.000000 1.766937 4.013105 2.998449 3.759167 4.543439 5.644142 6.383585 2.593683 4.254502 4.357027 4.839318 3.255514 1.401338 5.342799 0.000000 4.048543 4.016101 3.559504 2.744901 4.763147 5.375652 6.796546 2.527064 4.239870 3.489302 5.080747 3.485883 1.397793 6.145519 2.389106 0.000000 5.823296 9.399659 4.389481 6.129585 6.655572 7.436938 6.601312 5.759504 3.904245 5.119346 2.545379 6.752139 6.310030 1.529351 6.360981 7.219780 0.000000 2.685093 2.720347 4.323488 4.870593 5.873046 6.926406 7.762685 3.873683 5.480962 5.428150 5.905947 4.518863 2.442529 6.436348 1.392747 2.776723 7.270985 0.000000 4.546263 2.729886 4.735036 4.127049 6.046189 6.705410 8.109190 3.828779 5.468931 4.749618 6.107661 4.689550 2.441888 7.125226 2.781499 1.390563 8.042726 2.422144 0.000000 4.529759 9.023863 3.060929 3.857047 1.346176 2.210977 1.325106 3.295082 3.552845 4.378072 4.687888 2.515384 4.633552 4.627691 5.116102 5.758283 6.116023 6.488268 7.011767 0.000000 3.987300 1.761811 5.021804 4.995873 6.497728 7.366026 8.513167 4.335222 5.975896 5.569324 6.449272 5.092685 2.800181 7.232671 2.392988 2.388606 8.047127 1.388932 1.388347 7.304188 0.000000 6.384898 10.220222 4.384765 4.151091 2.094968 1.320910 1.362580 4.275427 4.342599 4.691233 5.636084 3.493125 5.742703 5.886402 6.583956 6.532200 7.359360 7.926064 7.881361 2.102248 8.479449 0.000000 4.999299 8.614844 2.073516 2.726766 3.034998 3.409505 3.299660 2.869200 1.096389 2.157436 2.161674 3.518146 4.223025 2.772148 5.041682 5.059428 4.199943 6.346360 6.359835 2.964431 6.893798 3.501992 0.000000 5.151269 6.598085 2.778898 2.089434 4.689269 5.034415 5.973700 2.757544 2.177345 1.096251 2.701836 4.200067 3.131835 4.175779 4.214478 3.160859 5.138424 5.073328 4.226254 5.311289 5.057367 5.768720 3.061334 0.000000 6.110194 8.137256 3.248544 2.053567 4.178678 4.082486 5.064344 3.201272 2.199103 1.089015 3.130346 4.208549 4.189774 4.478633 5.412137 4.325931 5.605744 6.468446 5.577664 4.774504 6.517482 4.627063 2.415596 1.792918 0.000000 4.600499 7.179952 2.651534 3.825081 5.340096 6.063879 6.115900 3.657415 2.135358 2.784186 1.096171 5.024807 3.992330 2.168388 4.387138 4.627230 2.786126 5.268036 5.472336 5.384939 5.736380 6.448342 3.055579 2.484939 3.510998 0.000000 5.931199 8.764600 3.358334 4.118825 5.433907 5.844402 5.700200 4.365342 2.124485 2.805183 1.097182 5.547061 5.158659 2.164828 5.810812 5.737726 2.784803 6.836594 6.773195 5.344002 7.247913 5.959197 2.505416 2.904703 2.996169 1.765397 0.000000 4.205904 6.723212 3.365319 2.582335 2.073028 2.578319 4.235010 2.159747 4.202657 3.955171 5.609966 1.088981 2.811644 6.271760 3.673145 3.380861 7.731255 4.747568 4.521901 3.335307 5.083183 3.813870 4.306246 4.563017 4.505174 5.801419 6.303222 0.000000 2.761353 6.595242 2.784742 3.330646 2.069522 3.271628 3.958108 2.172286 4.030706 4.372169 5.197362 1.087939 2.710226 5.472513 2.941325 3.846303 6.883390 4.160678 4.851589 2.718871 4.960173 4.130589 4.175428 4.925890 5.150729 5.373575 6.095963 1.772484 0.000000 5.392645 9.606090 3.352929 5.009775 4.910223 5.570076 4.511338 4.701559 2.766948 4.209335 2.156301 5.365692 5.706933 1.096633 6.009307 6.744670 2.162178 7.206962 7.838165 4.218801 8.021386 5.308475 2.542192 4.685912 4.572060 3.067367 2.506598 6.359377 5.607423 0.000000 3.887015 8.194357 2.645800 4.772256 4.803895 5.796795 5.020053 4.054946 2.773691 4.195784 2.154220 4.824504 4.684390 1.095039 4.653328 5.834696 2.160017 5.748136 6.752613 4.266039 6.694692 5.847056 3.081018 4.440342 4.923801 2.511212 3.063178 5.863506 4.813624 1.756716 0.000000 4.914157 4.868053 3.809385 2.325660 4.718822 5.063863 6.700653 2.684880 4.179569 3.102833 5.146015 3.620173 2.137349 6.367522 3.369498 1.081889 7.486444 3.858610 2.138411 5.818832 3.368744 6.244999 4.906368 2.836333 3.727315 4.810356 5.633938 3.357495 4.241242 6.868929 6.215655 0.000000 6.141556 10.065422 5.044420 6.952997 7.109724 7.947245 6.837882 6.455648 4.717498 6.044595 3.499334 7.290497 7.024191 2.180232 6.934943 8.039775 1.094322 7.843796 8.848195 6.394360 8.740878 7.750641 4.877964 6.140234 6.540461 3.791379 3.789435 8.321405 7.304192 2.506238 2.504094 8.370431 0.000000 6.773220 10.089825 5.003051 6.460349 7.169808 7.790100 6.988573 6.315875 4.222621 5.289343 2.811894 7.360011 6.949337 2.179400 7.159372 7.739704 1.095465 8.074216 8.599440 6.663686 8.734111 7.647939 4.429012 5.296951 5.584030 3.146792 2.604332 8.291151 7.619266 2.526093 3.078006 7.877587 1.768598 0.000000 5.637978 8.746071 4.554207 6.274780 7.093997 7.952016 7.326533 5.845013 4.225477 5.277190 2.809919 6.969899 6.129740 2.178041 6.056369 6.954037 1.095357 6.793254 7.614948 6.690883 7.524185 8.030752 4.759001 5.078832 5.876228 2.604103 3.147348 7.911902 7.048764 3.079105 2.521969 7.309563 1.768011 1.768514 0.000000 2.790960 2.861952 5.019377 5.847054 6.574901 7.716344 8.358510 4.745498 6.236830 6.353232 6.524932 5.271393 3.419642 6.856256 2.153462 3.858300 7.570867 1.081582 3.402883 7.050709 2.153816 8.648757 7.081259 6.003746 7.417039 5.864501 7.502422 5.569034 4.736692 7.655178 6.066691 4.940186 8.029290 8.450877 7.032512 0.000000 5.628395 2.879064 5.640119 4.723912 6.847874 7.361811 8.923289 4.680541 6.217970 5.301546 6.846417 5.529877 3.419223 7.974096 3.863825 2.153485 8.848116 3.403885 1.082332 7.890242 2.154239 8.575945 7.102572 4.697203 5.997238 6.187493 7.399443 5.225403 5.787085 8.686366 7.686918 2.469669 9.706728 9.324971 8.394341 4.298833 0.000000 3.877654 8.787408 2.943559 4.316481 2.131867 3.236935 2.154507 3.456855 3.673515 4.730111 4.561689 2.835244 4.597104 4.230485 4.793948 5.869156 5.644994 6.140117 7.022389 1.078313 7.117005 3.160107 3.260603 5.536270 5.292116 5.181588 5.355556 3.805692 2.674722 3.911266 3.665170 6.112699 5.803856 6.328649 6.175562 6.565206 7.982044 0.000000 7.458251 11.147441 5.342061 4.885038 3.136086 2.101405 2.155337 5.212544 5.112164 5.338842 6.359629 4.482438 6.684140 6.643950 7.599226 7.365981 8.064874 8.928174 8.726453 3.144258 9.411202 1.079469 4.200450 6.429716 5.071798 7.223759 6.532461 4.669138 5.167381 5.977622 6.720421 6.965823 8.456994 8.240674 8.795143 9.682568 9.350455 4.173776 0.000000 C15H17Cl2N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.08539999999977 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;5;6;7;3;4;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nCl0Cl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9576,.4462,2.3422;-5.734,-.0471,-.0991;.9775,.538,.0251;.7174,-.8934,-1.724;2.2467,-1.9502,.4938;2.9521,-2.697,-.3984;4.3506,-1.5535,.9574;.3256,-.6575,-.3841;1.7882,1.0402,-1.0702;1.1412,.3668,-2.2697;1.7672,2.5556,-1.0681;.799,-1.8628,.4541;-1.1963,-.4868,-.2654;2.3963,3.167,.1877;-1.843,-.0096,.8826;-2.0016,-.8399,-1.3519;2.3768,4.6961,.1671;-3.2275,.1292,.9433;-3.386,-.7129,-1.3222;3.0981,-1.2732,1.2868;-3.9824,-.2237,-.1678;4.2049,-2.4284,-.0769;2.8103,.6669,-.9361;.2777,.9349,-2.6348;1.832,.1639,-3.0867;.7288,2.8915,-1.1708;2.3087,2.8984,-1.9586;.4082,-2.7788,.0133;.4328,-1.7763,1.4749;3.4292,2.8108,.2818;1.8592,2.8033,1.0699;-1.5253,-1.2198,-2.2459;2.829,5.112,1.0728;2.9313,5.0875,-.6927;1.3516,5.0762,.1022;-3.7023,.505,1.8395;-3.9833,-.9892,-2.1815;2.7643,-.606,2.0655;5.0361,-2.8792,-.5976; 0.3458483 0.1493135 0.1301839 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= 602 RedAO= T EigKep= 2.33D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 7.53D-07 NBFU= 599 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= 615 613 613 614 615 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.27304523800 -1817.27304524 1 1.811341632135e+03 -8.573750520672e+03 2.796231586587e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605233232 LenY= 6604843232 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. PT1241.600S Thu Sep 9 05:30:52 2021 -101.56504 -101.56339 -19.14857 -19.14132 -14.40652 -14.34534 -14.31397 -10.30471 -10.25771 -10.25306 -10.24164 -10.22727 -10.22453 -10.22306 -10.22265 -10.20949 -10.20295 -10.19634 -10.19575 -10.16526 -10.15999 -10.15137 -9.47958 -9.47831 -7.24413 -7.24291 -7.23449 -7.23408 -7.23323 -7.23259 -1.11064 -1.08706 -1.01076 -0.91920 -0.91379 -0.88353 -0.85540 -0.84069 -0.81632 -0.78238 -0.76149 -0.74577 -0.73297 -0.68591 -0.65397 -0.63408 -0.63146 -0.61680 -0.60614 -0.59549 -0.57719 -0.54963 -0.54284 -0.52424 -0.50840 -0.49455 -0.48822 -0.47421 -0.46704 -0.45990 -0.45297 -0.44683 -0.44041 -0.43504 -0.42947 -0.42132 -0.41581 -0.41015 -0.40180 -0.39015 -0.38722 -0.37889 -0.37262 -0.36887 -0.36096 -0.34408 -0.33960 -0.33350 -0.32945 -0.32621 -0.32416 -0.31921 -0.30504 -0.29608 -0.29174 -0.28059 -0.27224 -0.27103 -0.25905 -0.04046 -0.03806 -0.01388 -0.00811 0.00401 0.01015 0.01577 0.01891 0.02317 0.02719 0.03152 0.03327 0.03865 0.04023 0.04238 0.04516 0.05387 0.05783 0.05818 0.06040 0.06371 0.06428 0.07112 0.07531 0.07942 0.08354 0.08768 0.09112 0.09367 0.09633 0.10141 0.10344 0.10463 0.10764 0.11079 0.11354 0.11483 0.11864 0.12171 0.12916 0.13270 0.13571 0.13659 0.13916 0.14547 0.14793 0.15108 0.15160 0.15760 0.16024 0.16109 0.16677 0.16998 0.17199 0.17767 0.17908 0.18112 0.18209 0.18697 0.19002 0.19312 0.19722 0.19939 0.20257 0.20310 0.20686 0.20877 0.21165 0.21320 0.21526 0.21984 0.22105 0.22346 0.22792 0.22858 0.23164 0.23424 0.23762 0.24026 0.24062 0.24224 0.24749 0.24889 0.25121 0.25430 0.26085 0.26249 0.26575 0.26792 0.27076 0.27258 0.27673 0.27942 0.28458 0.28576 0.28796 0.29354 0.29580 0.29926 0.30255 0.30734 0.31252 0.31811 0.32080 0.32382 0.32878 0.33326 0.33584 0.34543 0.34731 0.34906 0.35739 0.36598 0.36997 0.37506 0.38488 0.39192 0.39555 0.40386 0.40555 0.41519 0.41726 0.42416 0.42883 0.43358 0.44073 0.44800 0.45370 0.45745 0.45988 0.46302 0.47235 0.47663 0.47741 0.48571 0.49559 0.49920 0.50183 0.51317 0.52541 0.53548 0.53793 0.54012 0.55100 0.55922 0.56687 0.57190 0.58001 0.58773 0.59442 0.59608 0.59934 0.60974 0.61208 0.61828 0.62547 0.63182 0.63588 0.64373 0.64751 0.65027 0.65639 0.66526 0.66709 0.67013 0.67506 0.68629 0.68951 0.69190 0.69536 0.69838 0.70659 0.70909 0.71445 0.71923 0.72220 0.73001 0.74062 0.74182 0.74971 0.75527 0.76084 0.76228 0.76944 0.77357 0.78395 0.79180 0.80541 0.81298 0.81701 0.82064 0.82762 0.84120 0.84258 0.85046 0.85588 0.85871 0.86049 0.87119 0.88263 0.88708 0.89191 0.89970 0.90449 0.90581 0.91188 0.92290 0.92513 0.93558 0.94645 0.95341 0.96159 0.96403 0.97236 0.97332 0.98182 0.98831 0.99936 1.00382 1.00942 1.01156 1.02526 1.03330 1.03953 1.05438 1.06362 1.07619 1.07961 1.09148 1.11078 1.12700 1.13624 1.14298 1.15217 1.16291 1.17864 1.18560 1.19621 1.20721 1.21369 1.23075 1.24470 1.25026 1.26145 1.27623 1.29206 1.29784 1.30258 1.30723 1.31392 1.32765 1.33139 1.33681 1.35155 1.36353 1.37136 1.39329 1.39531 1.42961 1.43773 1.45257 1.46554 1.47845 1.48610 1.49355 1.50790 1.52461 1.52952 1.53303 1.54608 1.54860 1.56137 1.56856 1.57007 1.57998 1.58296 1.59230 1.59907 1.61118 1.61354 1.61674 1.62551 1.64344 1.64664 1.65783 1.67450 1.67714 1.68102 1.68787 1.69953 1.70723 1.71480 1.72071 1.72389 1.72966 1.74179 1.74559 1.75984 1.76480 1.76623 1.78448 1.79555 1.80047 1.80330 1.80996 1.81797 1.83209 1.84701 1.85498 1.86460 1.87819 1.89027 1.90084 1.90638 1.91572 1.91852 1.93711 1.94612 1.95327 1.95789 1.97137 1.98310 1.98711 2.01200 2.01872 2.02756 2.04165 2.04789 2.07740 2.08425 2.09760 2.11836 2.11922 2.14136 2.15270 2.15842 2.17208 2.19249 2.20564 2.21784 2.22532 2.24525 2.24867 2.25526 2.27673 2.28140 2.28429 2.29356 2.30381 2.31097 2.32193 2.34508 2.35924 2.37710 2.37934 2.38311 2.39234 2.40656 2.41444 2.42989 2.45211 2.46602 2.46880 2.48019 2.51123 2.51878 2.52386 2.53191 2.55274 2.55663 2.56222 2.57024 2.58746 2.60081 2.60584 2.60927 2.61761 2.62500 2.63902 2.65099 2.65519 2.66562 2.67263 2.68152 2.69528 2.70423 2.71556 2.71909 2.73280 2.74135 2.74547 2.76617 2.77872 2.78226 2.79236 2.80017 2.80858 2.81352 2.82748 2.83144 2.83817 2.84948 2.85108 2.86603 2.88820 2.90166 2.90344 2.92002 2.92308 2.92778 2.94830 2.95016 2.96760 2.99401 3.02194 3.04862 3.06182 3.06955 3.07441 3.09859 3.10160 3.11100 3.14253 3.15455 3.16421 3.19257 3.19889 3.20647 3.22375 3.22723 3.25965 3.28053 3.34018 3.39001 3.43138 3.43877 3.50224 3.52077 3.52641 3.55602 3.58040 3.67181 3.67625 3.67729 3.78186 3.80551 3.80896 3.81055 3.81919 3.83619 3.84294 3.85386 3.86896 3.88645 3.94936 3.99941 4.00978 4.06016 4.07833 4.10448 4.13500 4.15727 4.17212 4.20240 4.27165 4.28403 4.31912 4.40822 4.46842 4.64438 4.81204 4.82714 5.09888 5.21884 5.26077 5.44321 5.44585 5.52150 5.57053 5.77443 9.76879 9.84311 23.48015 23.75031 23.85224 23.87155 23.88714 23.89101 23.89777 23.93408 23.94185 23.94977 23.96864 23.98370 24.03319 24.06614 24.15297 25.82671 25.96781 26.10997 26.38341 26.58616 26.77158 35.48728 35.54449 35.68066 49.97450 50.01391 215.75960 215.84892 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 Cl Cl O O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.432428 0.390669 0.153162 -0.028087 0.252412 -0.174658 -0.218683 -0.450726 0.432400 -0.370094 -0.759754 -0.856383 0.218201 -0.004254 -0.455333 -0.346494 -0.725955 -0.086526 -0.893653 -0.080932 0.520701 -0.032574 0.207177 0.189756 0.202599 0.173848 0.169425 0.217665 0.235840 0.154544 0.161524 0.176698 0.147245 0.143573 0.144260 0.193664 0.184109 0.209669 0.172537 -0.00000 -2.1437 2.0922 -2.2784 3.7635 -166.3251 -148.2665 -136.8204 10.8832 -5.1280 -4.2780 -15.8544 2.2042 13.6503 10.8832 -5.1280 -4.2780 -36.1452 14.6523 -14.1008 -9.1543 23.6323 -49.2965 -10.0260 8.4686 4.1431 -7.1813 -8109.4135 -3042.0377 -1295.8870 25.0297 -276.0930 24.7112 -18.6262 -5.7451 7.2006 -1725.7087 -1428.6197 -723.2958 93.9655 -11.6789 43.6197 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DUBNIO PAULAPLA 2021-09-09T00:00:00.000 0 Wavefunction propiconazole_RR CONF78 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1817.2730452 RMSD=5.046e-09 Dipole=-0.7017574,-0.8894771,-0.9533123 Quadrupole=5.6105527,-13.6075728,7.99702,-5.015249,3.8646233,-5.6610258 PG=C01 [X(C15H17Cl2N3O2)] 0 0.018620374 -1.3109688815 2.1701377855 0 1.3282381742 -5.426279019 -1.0495319981 0 -0.7958567309 0.8420643411 0.2147851963 0 0.4411170532 1.1930538125 -1.6620285453 0 1.3626371413 2.6148046126 0.6839194429 0 1.8130984437 3.6011564404 -0.1379257661 0 0.5407874604 4.4675816385 1.5149420531 0 0.4626782207 0.5727280939 -0.389513219 0 -1.5990967748 1.6454627789 -0.6897275465 0 -0.9383395953 1.3600618984 -2.0286908637 0 -3.0563348707 1.2465327769 -0.5699337121 0 1.6132126381 1.2111467291 0.4155372226 0 0.6688292265 -0.944881583 -0.5075526101 0 -3.6464499754 1.5224705838 0.8164641021 0 0.4947622211 -1.8430791217 0.5539035455 0 1.0708935997 -1.4776081683 -1.7357106396 0 -5.1198483924 1.12468009 0.9153340569 0 0.6926791927 -3.2129301228 0.3987222573 0 1.2765115356 -2.84017376 -1.922263727 0 0.6027103363 3.1515522611 1.6568546101 0 1.0798228547 -3.6940591995 -0.8453703058 0 1.2978903665 4.6899920367 0.4041073823 0 -1.4628555296 2.6996143527 -0.4208937283 0 -1.3269852539 0.4413325899 -2.483286907 0 -1.0005571146 2.1861395546 -2.7355706926 0 -3.1489739101 0.1818050806 -0.813578494 0 -3.618677181 1.8033574054 -1.3298846801 0 2.5369716579 1.1265962686 -0.1549016021 0 1.735411128 0.6969773864 1.3664882254 0 -3.5339105152 2.5882052257 1.0491612817 0 -3.0659138288 0.9761777756 1.5672323211 0 1.220835071 -0.8021761661 -2.5674515024 0 -5.5208891225 1.3284230228 1.9129291671 0 -5.7285881635 1.6776127815 0.1916314422 0 -5.2538321094 0.0562522829 0.7145442733 0 0.5466269967 -3.8861544555 1.2325433679 0 1.5823386413 -3.2242792205 -2.8868237178 0 0.1286150035 2.5569748924 2.4213605101 0 1.4768429516 5.6714248185 -0.0082259162 Gaussian 16 9-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C15H17Cl2N3O2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.08539999999977 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;5;6;7;3;4;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nCl0Cl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0186,-1.311,2.1701;1.3282,-5.4263,-1.0495;-.7959,.8421,.2148;.4411,1.1931,-1.662;1.3626,2.6148,.6839;1.8131,3.6012,-.1379;.5408,4.4676,1.5149;.4627,.5727,-.3895;-1.5991,1.6455,-.6897;-.9383,1.3601,-2.0287;-3.0563,1.2465,-.5699;1.6132,1.2111,.4155;.6688,-.9449,-.5076;-3.6465,1.5225,.8165;.4948,-1.8431,.5539;1.0709,-1.4776,-1.7357;-5.1198,1.1247,.9153;.6927,-3.2129,.3987;1.2765,-2.8402,-1.9223;.6027,3.1516,1.6569;1.0798,-3.6941,-.8454;1.2979,4.69,.4041;-1.4629,2.6996,-.4209;-1.327,.4413,-2.4833;-1.0006,2.1861,-2.7356;-3.149,.1818,-.8136;-3.6187,1.8034,-1.3299;2.537,1.1266,-.1549;1.7354,.697,1.3665;-3.5339,2.5882,1.0492;-3.0659,.9762,1.5672;1.2208,-.8022,-2.5675;-5.5209,1.3284,1.9129;-5.7286,1.6776,.1916;-5.2538,.0563,.7145;.5466,-3.8862,1.2325;1.5823,-3.2243,-2.8868;.1286,2.557,2.4214;1.4768,5.6714,-.0082; oldchk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RR/octanol/CONF #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 propiconazole_RR CONF78 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2148.9561139588 39 39 39 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 -0.0465160664 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.386757 0.000000 3.020319 6.738131 0.000000 4.597187 6.706542 2.275023 0.000000 4.407598 8.225878 2.832277 2.893794 0.000000 5.716317 9.086292 3.813613 3.162939 1.360601 0.000000 5.838971 10.251102 4.076935 4.563508 2.190621 2.258637 0.000000 3.208943 6.096959 1.421840 1.415826 2.476340 3.325404 4.336235 0.000000 4.419992 7.662133 1.452166 2.304889 3.405642 3.971435 4.171813 2.343460 0.000000 5.067577 7.221534 2.306904 1.437092 3.771887 4.020934 4.939821 2.295572 1.520157 0.000000 4.848109 7.998807 2.426755 3.664383 4.792873 5.426073 5.259387 3.587481 1.515598 2.574250 0.000000 3.461562 6.803165 2.445432 2.385459 1.450887 2.461386 3.600438 1.542535 3.424788 3.536502 4.772534 0.000000 2.779715 4.561961 2.420796 2.440376 3.817374 4.702386 5.779415 1.536089 3.447689 3.195249 4.322388 2.528322 0.000000 4.826339 8.747262 2.991797 4.791622 5.128520 5.919330 5.166673 4.386494 2.544680 3.931303 1.531821 5.284100 5.144170 0.000000 1.766937 4.013105 2.998449 3.759167 4.543439 5.644142 6.383585 2.593683 4.254502 4.357027 4.839318 3.255514 1.401338 5.342799 0.000000 4.048543 4.016101 3.559504 2.744901 4.763147 5.375652 6.796546 2.527064 4.239870 3.489302 5.080747 3.485883 1.397793 6.145519 2.389106 0.000000 5.823296 9.399659 4.389481 6.129585 6.655572 7.436938 6.601312 5.759504 3.904245 5.119346 2.545379 6.752139 6.310030 1.529351 6.360981 7.219780 0.000000 2.685093 2.720347 4.323488 4.870593 5.873046 6.926406 7.762685 3.873683 5.480962 5.428150 5.905947 4.518863 2.442529 6.436348 1.392747 2.776723 7.270985 0.000000 4.546263 2.729886 4.735036 4.127049 6.046189 6.705410 8.109190 3.828779 5.468931 4.749618 6.107661 4.689550 2.441888 7.125226 2.781499 1.390563 8.042726 2.422144 0.000000 4.529759 9.023863 3.060929 3.857047 1.346176 2.210977 1.325106 3.295082 3.552845 4.378072 4.687888 2.515384 4.633552 4.627691 5.116102 5.758283 6.116023 6.488268 7.011767 0.000000 3.987300 1.761811 5.021804 4.995873 6.497728 7.366026 8.513167 4.335222 5.975896 5.569324 6.449272 5.092685 2.800181 7.232671 2.392988 2.388606 8.047127 1.388932 1.388347 7.304188 0.000000 6.384898 10.220222 4.384765 4.151091 2.094968 1.320910 1.362580 4.275427 4.342599 4.691233 5.636084 3.493125 5.742703 5.886402 6.583956 6.532200 7.359360 7.926064 7.881361 2.102248 8.479449 0.000000 4.999299 8.614844 2.073516 2.726766 3.034998 3.409505 3.299660 2.869200 1.096389 2.157436 2.161674 3.518146 4.223025 2.772148 5.041682 5.059428 4.199943 6.346360 6.359835 2.964431 6.893798 3.501992 0.000000 5.151269 6.598085 2.778898 2.089434 4.689269 5.034415 5.973700 2.757544 2.177345 1.096251 2.701836 4.200067 3.131835 4.175779 4.214478 3.160859 5.138424 5.073328 4.226254 5.311289 5.057367 5.768720 3.061334 0.000000 6.110194 8.137256 3.248544 2.053567 4.178678 4.082486 5.064344 3.201272 2.199103 1.089015 3.130346 4.208549 4.189774 4.478633 5.412137 4.325931 5.605744 6.468446 5.577664 4.774504 6.517482 4.627063 2.415596 1.792918 0.000000 4.600499 7.179952 2.651534 3.825081 5.340096 6.063879 6.115900 3.657415 2.135358 2.784186 1.096171 5.024807 3.992330 2.168388 4.387138 4.627230 2.786126 5.268036 5.472336 5.384939 5.736380 6.448342 3.055579 2.484939 3.510998 0.000000 5.931199 8.764600 3.358334 4.118825 5.433907 5.844402 5.700200 4.365342 2.124485 2.805183 1.097182 5.547061 5.158659 2.164828 5.810812 5.737726 2.784803 6.836594 6.773195 5.344002 7.247913 5.959197 2.505416 2.904703 2.996169 1.765397 0.000000 4.205904 6.723212 3.365319 2.582335 2.073028 2.578319 4.235010 2.159747 4.202657 3.955171 5.609966 1.088981 2.811644 6.271760 3.673145 3.380861 7.731255 4.747568 4.521901 3.335307 5.083183 3.813870 4.306246 4.563017 4.505174 5.801419 6.303222 0.000000 2.761353 6.595242 2.784742 3.330646 2.069522 3.271628 3.958108 2.172286 4.030706 4.372169 5.197362 1.087939 2.710226 5.472513 2.941325 3.846303 6.883390 4.160678 4.851589 2.718871 4.960173 4.130589 4.175428 4.925890 5.150729 5.373575 6.095963 1.772484 0.000000 5.392645 9.606090 3.352929 5.009775 4.910223 5.570076 4.511338 4.701559 2.766948 4.209335 2.156301 5.365692 5.706933 1.096633 6.009307 6.744670 2.162178 7.206962 7.838165 4.218801 8.021386 5.308475 2.542192 4.685912 4.572060 3.067367 2.506598 6.359377 5.607423 0.000000 3.887015 8.194357 2.645800 4.772256 4.803895 5.796795 5.020053 4.054946 2.773691 4.195784 2.154220 4.824504 4.684390 1.095039 4.653328 5.834696 2.160017 5.748136 6.752613 4.266039 6.694692 5.847056 3.081018 4.440342 4.923801 2.511212 3.063178 5.863506 4.813624 1.756716 0.000000 4.914157 4.868053 3.809385 2.325660 4.718822 5.063863 6.700653 2.684880 4.179569 3.102833 5.146015 3.620173 2.137349 6.367522 3.369498 1.081889 7.486444 3.858610 2.138411 5.818832 3.368744 6.244999 4.906368 2.836333 3.727315 4.810356 5.633938 3.357495 4.241242 6.868929 6.215655 0.000000 6.141556 10.065422 5.044420 6.952997 7.109724 7.947245 6.837882 6.455648 4.717498 6.044595 3.499334 7.290497 7.024191 2.180232 6.934943 8.039775 1.094322 7.843796 8.848195 6.394360 8.740878 7.750641 4.877964 6.140234 6.540461 3.791379 3.789435 8.321405 7.304192 2.506238 2.504094 8.370431 0.000000 6.773220 10.089825 5.003051 6.460349 7.169808 7.790100 6.988573 6.315875 4.222621 5.289343 2.811894 7.360011 6.949337 2.179400 7.159372 7.739704 1.095465 8.074216 8.599440 6.663686 8.734111 7.647939 4.429012 5.296951 5.584030 3.146792 2.604332 8.291151 7.619266 2.526093 3.078006 7.877587 1.768598 0.000000 5.637978 8.746071 4.554207 6.274780 7.093997 7.952016 7.326533 5.845013 4.225477 5.277190 2.809919 6.969899 6.129740 2.178041 6.056369 6.954037 1.095357 6.793254 7.614948 6.690883 7.524185 8.030752 4.759001 5.078832 5.876228 2.604103 3.147348 7.911902 7.048764 3.079105 2.521969 7.309563 1.768011 1.768514 0.000000 2.790960 2.861952 5.019377 5.847054 6.574901 7.716344 8.358510 4.745498 6.236830 6.353232 6.524932 5.271393 3.419642 6.856256 2.153462 3.858300 7.570867 1.081582 3.402883 7.050709 2.153816 8.648757 7.081259 6.003746 7.417039 5.864501 7.502422 5.569034 4.736692 7.655178 6.066691 4.940186 8.029290 8.450877 7.032512 0.000000 5.628395 2.879064 5.640119 4.723912 6.847874 7.361811 8.923289 4.680541 6.217970 5.301546 6.846417 5.529877 3.419223 7.974096 3.863825 2.153485 8.848116 3.403885 1.082332 7.890242 2.154239 8.575945 7.102572 4.697203 5.997238 6.187493 7.399443 5.225403 5.787085 8.686366 7.686918 2.469669 9.706728 9.324971 8.394341 4.298833 0.000000 3.877654 8.787408 2.943559 4.316481 2.131867 3.236935 2.154507 3.456855 3.673515 4.730111 4.561689 2.835244 4.597104 4.230485 4.793948 5.869156 5.644994 6.140117 7.022389 1.078313 7.117005 3.160107 3.260603 5.536270 5.292116 5.181588 5.355556 3.805692 2.674722 3.911266 3.665170 6.112699 5.803856 6.328649 6.175562 6.565206 7.982044 0.000000 7.458251 11.147441 5.342061 4.885038 3.136086 2.101405 2.155337 5.212544 5.112164 5.338842 6.359629 4.482438 6.684140 6.643950 7.599226 7.365981 8.064874 8.928174 8.726453 3.144258 9.411202 1.079469 4.200450 6.429716 5.071798 7.223759 6.532461 4.669138 5.167381 5.977622 6.720421 6.965823 8.456994 8.240674 8.795143 9.682568 9.350455 4.173776 0.000000 C15H17Cl2N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.08539999999977 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;5;6;7;3;4;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nCl0Cl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9576,.4462,2.3422;-5.734,-.0471,-.0991;.9775,.538,.0251;.7174,-.8934,-1.724;2.2467,-1.9502,.4938;2.9521,-2.697,-.3984;4.3506,-1.5535,.9574;.3256,-.6575,-.3841;1.7882,1.0402,-1.0702;1.1412,.3668,-2.2697;1.7672,2.5556,-1.0681;.799,-1.8628,.4541;-1.1963,-.4868,-.2654;2.3963,3.167,.1877;-1.843,-.0096,.8826;-2.0016,-.8399,-1.3519;2.3768,4.6961,.1671;-3.2275,.1292,.9433;-3.386,-.7129,-1.3222;3.0981,-1.2732,1.2868;-3.9824,-.2237,-.1678;4.2049,-2.4284,-.0769;2.8103,.6669,-.9361;.2777,.9349,-2.6348;1.832,.1639,-3.0867;.7288,2.8915,-1.1708;2.3087,2.8984,-1.9586;.4082,-2.7788,.0133;.4328,-1.7763,1.4749;3.4292,2.8108,.2818;1.8592,2.8033,1.0699;-1.5253,-1.2198,-2.2459;2.829,5.112,1.0728;2.9313,5.0875,-.6927;1.3516,5.0762,.1022;-3.7023,.505,1.8395;-3.9833,-.9892,-2.1815;2.7643,-.606,2.0655;5.0361,-2.8792,-.5976; 0.3458483 0.1493135 0.1301839 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= 602 RedAO= T EigKep= 2.33D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 7.53D-07 NBFU= 599 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= 615 613 613 614 615 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.27304523801 -1817.27304524 1 1.811341632135e+03 -8.573750520672e+03 2.796231586587e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605233232 LenY= 6604843232 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 5.0115 247.40 0.0034 0.000 88 90 0.42062 89 91 0.54858 -1817.08887734 2 Singlet-A 5.4669 226.79 0.1775 0.000 87 90 0.15126 88 91 -0.25789 89 90 0.62767 3 Singlet-A 5.5316 224.14 0.0065 0.000 86 90 -0.26773 87 90 0.61483 88 90 -0.13568 89 90 -0.11492 4 Singlet-A 5.6465 219.58 0.0039 0.000 86 91 -0.22188 87 91 0.63760 88 91 -0.16210 5 Singlet-A 5.7412 215.96 0.0016 0.000 89 92 0.57279 89 93 0.37817 6 Singlet-A 5.8808 210.83 0.1482 0.000 85 90 -0.17438 86 90 0.48362 86 91 -0.12628 87 90 0.23326 88 90 0.26105 88 91 0.21118 89 91 -0.17446 7 Singlet-A 5.9394 208.75 0.0990 0.000 85 91 -0.14162 86 90 0.17833 86 91 0.42526 87 91 0.18531 88 90 -0.23435 88 91 0.29312 89 90 0.10277 89 91 0.25660 8 Singlet-A 6.0254 205.77 0.0033 0.000 88 92 0.55781 88 93 0.37506 9 Singlet-A 6.0957 203.40 0.6734 0.000 86 90 0.35477 87 90 0.12293 87 91 -0.13374 87 92 -0.10542 88 90 -0.24249 88 91 -0.34966 89 90 -0.15548 89 91 0.20406 89 92 -0.11106 89 93 0.18519 10 Singlet-A 6.1199 202.59 0.0643 0.000 84 90 0.26800 85 90 0.58062 86 91 -0.13612 88 91 0.14466 PT60397.700S Thu Sep 9 06:34:10 2021 -101.56504 -101.56339 -19.14857 -19.14132 -14.40652 -14.34534 -14.31397 -10.30471 -10.25771 -10.25306 -10.24164 -10.22727 -10.22453 -10.22306 -10.22265 -10.20949 -10.20295 -10.19634 -10.19575 -10.16526 -10.15999 -10.15137 -9.47958 -9.47831 -7.24413 -7.24291 -7.23449 -7.23408 -7.23323 -7.23259 -1.11064 -1.08706 -1.01076 -0.91920 -0.91379 -0.88353 -0.85540 -0.84069 -0.81632 -0.78238 -0.76149 -0.74577 -0.73297 -0.68591 -0.65397 -0.63408 -0.63146 -0.61680 -0.60614 -0.59549 -0.57719 -0.54963 -0.54284 -0.52424 -0.50840 -0.49455 -0.48822 -0.47421 -0.46704 -0.45990 -0.45297 -0.44683 -0.44041 -0.43504 -0.42947 -0.42132 -0.41581 -0.41015 -0.40180 -0.39015 -0.38722 -0.37889 -0.37262 -0.36887 -0.36096 -0.34408 -0.33960 -0.33350 -0.32945 -0.32621 -0.32416 -0.31921 -0.30504 -0.29608 -0.29174 -0.28059 -0.27224 -0.27103 -0.25905 -0.04046 -0.03806 -0.01388 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0.45745 0.45988 0.46302 0.47235 0.47663 0.47741 0.48571 0.49559 0.49920 0.50183 0.51317 0.52541 0.53548 0.53793 0.54012 0.55100 0.55922 0.56687 0.57190 0.58001 0.58773 0.59442 0.59608 0.59934 0.60974 0.61208 0.61828 0.62547 0.63182 0.63588 0.64373 0.64751 0.65027 0.65639 0.66526 0.66709 0.67013 0.67506 0.68629 0.68951 0.69190 0.69536 0.69838 0.70659 0.70909 0.71445 0.71923 0.72220 0.73001 0.74062 0.74182 0.74971 0.75527 0.76084 0.76228 0.76944 0.77357 0.78395 0.79180 0.80541 0.81298 0.81701 0.82064 0.82762 0.84120 0.84258 0.85046 0.85588 0.85871 0.86049 0.87119 0.88263 0.88708 0.89191 0.89970 0.90449 0.90581 0.91188 0.92290 0.92513 0.93558 0.94645 0.95341 0.96159 0.96403 0.97236 0.97332 0.98182 0.98831 0.99936 1.00382 1.00942 1.01156 1.02526 1.03330 1.03953 1.05438 1.06362 1.07619 1.07961 1.09148 1.11078 1.12700 1.13624 1.14298 1.15217 1.16291 1.17864 1.18560 1.19621 1.20721 1.21369 1.23075 1.24470 1.25026 1.26145 1.27623 1.29206 1.29784 1.30258 1.30723 1.31392 1.32765 1.33139 1.33681 1.35155 1.36353 1.37136 1.39329 1.39531 1.42961 1.43773 1.45257 1.46554 1.47845 1.48610 1.49355 1.50790 1.52461 1.52952 1.53303 1.54608 1.54860 1.56137 1.56856 1.57007 1.57998 1.58296 1.59230 1.59907 1.61118 1.61354 1.61674 1.62551 1.64344 1.64664 1.65783 1.67450 1.67714 1.68102 1.68787 1.69953 1.70723 1.71480 1.72071 1.72389 1.72966 1.74179 1.74559 1.75984 1.76480 1.76623 1.78448 1.79555 1.80047 1.80330 1.80996 1.81797 1.83209 1.84701 1.85498 1.86460 1.87819 1.89027 1.90084 1.90638 1.91572 1.91852 1.93711 1.94612 1.95327 1.95789 1.97137 1.98310 1.98711 2.01200 2.01872 2.02756 2.04165 2.04789 2.07740 2.08425 2.09760 2.11836 2.11922 2.14136 2.15270 2.15842 2.17208 2.19249 2.20564 2.21784 2.22532 2.24525 2.24867 2.25526 2.27673 2.28140 2.28429 2.29356 2.30381 2.31097 2.32193 2.34508 2.35924 2.37710 2.37934 2.38311 2.39234 2.40656 2.41444 2.42989 2.45211 2.46602 2.46880 2.48019 2.51123 2.51878 2.52386 2.53191 2.55274 2.55663 2.56222 2.57024 2.58746 2.60081 2.60584 2.60927 2.61761 2.62500 2.63902 2.65099 2.65519 2.66562 2.67263 2.68152 2.69528 2.70423 2.71556 2.71909 2.73280 2.74135 2.74547 2.76617 2.77872 2.78226 2.79236 2.80017 2.80858 2.81352 2.82748 2.83144 2.83817 2.84948 2.85108 2.86603 2.88820 2.90166 2.90344 2.92002 2.92308 2.92778 2.94830 2.95016 2.96760 2.99401 3.02194 3.04862 3.06182 3.06955 3.07441 3.09859 3.10160 3.11100 3.14253 3.15455 3.16421 3.19257 3.19889 3.20647 3.22375 3.22723 3.25965 3.28053 3.34018 3.39001 3.43138 3.43877 3.50224 3.52077 3.52641 3.55602 3.58040 3.67181 3.67625 3.67729 3.78186 3.80551 3.80896 3.81055 3.81919 3.83619 3.84294 3.85386 3.86896 3.88645 3.94936 3.99941 4.00978 4.06016 4.07833 4.10448 4.13500 4.15727 4.17212 4.20240 4.27165 4.28403 4.31912 4.40822 4.46842 4.64438 4.81204 4.82714 5.09888 5.21884 5.26077 5.44321 5.44585 5.52150 5.57053 5.77443 9.76879 9.84311 23.48015 23.75031 23.85224 23.87155 23.88714 23.89101 23.89777 23.93408 23.94185 23.94977 23.96864 23.98370 24.03319 24.06614 24.15297 25.82671 25.96781 26.10997 26.38341 26.58616 26.77158 35.48728 35.54449 35.68066 49.97450 50.01391 215.75960 215.84892 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 Cl Cl O O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.432428 0.390669 0.153162 -0.028087 0.252412 -0.174658 -0.218683 -0.450726 0.432400 -0.370094 -0.759754 -0.856383 0.218201 -0.004254 -0.455333 -0.346494 -0.725955 -0.086526 -0.893653 -0.080932 0.520701 -0.032574 0.207177 0.189756 0.202599 0.173848 0.169425 0.217665 0.235840 0.154544 0.161524 0.176698 0.147245 0.143573 0.144260 0.193664 0.184109 0.209669 0.172537 -0.00000 -2.1437 2.0922 -2.2784 3.7635 -166.3251 -148.2665 -136.8204 10.8832 -5.1280 -4.2780 -15.8544 2.2042 13.6503 10.8832 -5.1280 -4.2780 -36.1452 14.6523 -14.1008 -9.1543 23.6323 -49.2965 -10.0260 8.4686 4.1431 -7.1813 -8109.4135 -3042.0377 -1295.8870 25.0297 -276.0930 24.7112 -18.6262 -5.7451 7.2006 -1725.7087 -1428.6197 -723.2958 93.9655 -11.6789 43.6197 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DUBNIO PAULAPLA 2021-09-09T00:00:00.000 0 Electronic spectrum propiconazole_RR CONF78 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1817.2730452 RMSD=4.825e-09 PG=C01 [X(C15H17Cl2N3O2)] 0 0.018620374 -1.3109688815 2.1701377855 0 1.3282381742 -5.426279019 -1.0495319981 0 -0.7958567309 0.8420643411 0.2147851963 0 0.4411170532 1.1930538125 -1.6620285453 0 1.3626371413 2.6148046126 0.6839194429 0 1.8130984437 3.6011564404 -0.1379257661 0 0.5407874604 4.4675816385 1.5149420531 0 0.4626782207 0.5727280939 -0.389513219 0 -1.5990967748 1.6454627789 -0.6897275465 0 -0.9383395953 1.3600618984 -2.0286908637 0 -3.0563348707 1.2465327769 -0.5699337121 0 1.6132126381 1.2111467291 0.4155372226 0 0.6688292265 -0.944881583 -0.5075526101 0 -3.6464499754 1.5224705838 0.8164641021 0 0.4947622211 -1.8430791217 0.5539035455 0 1.0708935997 -1.4776081683 -1.7357106396 0 -5.1198483924 1.12468009 0.9153340569 0 0.6926791927 -3.2129301228 0.3987222573 0 1.2765115356 -2.84017376 -1.922263727 0 0.6027103363 3.1515522611 1.6568546101 0 1.0798228547 -3.6940591995 -0.8453703058 0 1.2978903665 4.6899920367 0.4041073823 0 -1.4628555296 2.6996143527 -0.4208937283 0 -1.3269852539 0.4413325899 -2.483286907 0 -1.0005571146 2.1861395546 -2.7355706926 0 -3.1489739101 0.1818050806 -0.813578494 0 -3.618677181 1.8033574054 -1.3298846801 0 2.5369716579 1.1265962686 -0.1549016021 0 1.735411128 0.6969773864 1.3664882254 0 -3.5339105152 2.5882052257 1.0491612817 0 -3.0659138288 0.9761777756 1.5672323211 0 1.220835071 -0.8021761661 -2.5674515024 0 -5.5208891225 1.3284230228 1.9129291671 0 -5.7285881635 1.6776127815 0.1916314422 0 -5.2538321094 0.0562522829 0.7145442733 0 0.5466269967 -3.8861544555 1.2325433679 0 1.5823386413 -3.2242792205 -2.8868237178 0 0.1286150035 2.5569748924 2.4213605101 0 1.4768429516 5.6714248185 -0.0082259162 Gaussian 16 9-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C15H17Cl2N3O2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.08539999999977 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;5;6;7;3;4;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nCl0Cl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0186,-1.311,2.1701;1.3282,-5.4263,-1.0495;-.7959,.8421,.2148;.4411,1.1931,-1.662;1.3626,2.6148,.6839;1.8131,3.6012,-.1379;.5408,4.4676,1.5149;.4627,.5727,-.3895;-1.5991,1.6455,-.6897;-.9383,1.3601,-2.0287;-3.0563,1.2465,-.5699;1.6132,1.2111,.4155;.6688,-.9449,-.5076;-3.6465,1.5225,.8165;.4948,-1.8431,.5539;1.0709,-1.4776,-1.7357;-5.1198,1.1247,.9153;.6927,-3.2129,.3987;1.2765,-2.8402,-1.9223;.6027,3.1516,1.6569;1.0798,-3.6941,-.8454;1.2979,4.69,.4041;-1.4629,2.6996,-.4209;-1.327,.4413,-2.4833;-1.0006,2.1861,-2.7356;-3.149,.1818,-.8136;-3.6187,1.8034,-1.3299;2.537,1.1266,-.1549;1.7354,.697,1.3665;-3.5339,2.5882,1.0492;-3.0659,.9762,1.5672;1.2208,-.8022,-2.5675;-5.5209,1.3284,1.9129;-5.7286,1.6776,.1916;-5.2538,.0563,.7145;.5466,-3.8862,1.2325;1.5823,-3.2243,-2.8868;.1286,2.557,2.4214;1.4768,5.6714,-.0082; oldchk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RR/octanol/CONF #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 propiconazole_RR CONF78 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1159 A 1027 A 1027 1497 1159 89 89 2148.9561139588 39 39 39 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 -0.0465160664 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.386757 0.000000 3.020319 6.738131 0.000000 4.597187 6.706542 2.275023 0.000000 4.407598 8.225878 2.832277 2.893794 0.000000 5.716317 9.086292 3.813613 3.162939 1.360601 0.000000 5.838971 10.251102 4.076935 4.563508 2.190621 2.258637 0.000000 3.208943 6.096959 1.421840 1.415826 2.476340 3.325404 4.336235 0.000000 4.419992 7.662133 1.452166 2.304889 3.405642 3.971435 4.171813 2.343460 0.000000 5.067577 7.221534 2.306904 1.437092 3.771887 4.020934 4.939821 2.295572 1.520157 0.000000 4.848109 7.998807 2.426755 3.664383 4.792873 5.426073 5.259387 3.587481 1.515598 2.574250 0.000000 3.461562 6.803165 2.445432 2.385459 1.450887 2.461386 3.600438 1.542535 3.424788 3.536502 4.772534 0.000000 2.779715 4.561961 2.420796 2.440376 3.817374 4.702386 5.779415 1.536089 3.447689 3.195249 4.322388 2.528322 0.000000 4.826339 8.747262 2.991797 4.791622 5.128520 5.919330 5.166673 4.386494 2.544680 3.931303 1.531821 5.284100 5.144170 0.000000 1.766937 4.013105 2.998449 3.759167 4.543439 5.644142 6.383585 2.593683 4.254502 4.357027 4.839318 3.255514 1.401338 5.342799 0.000000 4.048543 4.016101 3.559504 2.744901 4.763147 5.375652 6.796546 2.527064 4.239870 3.489302 5.080747 3.485883 1.397793 6.145519 2.389106 0.000000 5.823296 9.399659 4.389481 6.129585 6.655572 7.436938 6.601312 5.759504 3.904245 5.119346 2.545379 6.752139 6.310030 1.529351 6.360981 7.219780 0.000000 2.685093 2.720347 4.323488 4.870593 5.873046 6.926406 7.762685 3.873683 5.480962 5.428150 5.905947 4.518863 2.442529 6.436348 1.392747 2.776723 7.270985 0.000000 4.546263 2.729886 4.735036 4.127049 6.046189 6.705410 8.109190 3.828779 5.468931 4.749618 6.107661 4.689550 2.441888 7.125226 2.781499 1.390563 8.042726 2.422144 0.000000 4.529759 9.023863 3.060929 3.857047 1.346176 2.210977 1.325106 3.295082 3.552845 4.378072 4.687888 2.515384 4.633552 4.627691 5.116102 5.758283 6.116023 6.488268 7.011767 0.000000 3.987300 1.761811 5.021804 4.995873 6.497728 7.366026 8.513167 4.335222 5.975896 5.569324 6.449272 5.092685 2.800181 7.232671 2.392988 2.388606 8.047127 1.388932 1.388347 7.304188 0.000000 6.384898 10.220222 4.384765 4.151091 2.094968 1.320910 1.362580 4.275427 4.342599 4.691233 5.636084 3.493125 5.742703 5.886402 6.583956 6.532200 7.359360 7.926064 7.881361 2.102248 8.479449 0.000000 4.999299 8.614844 2.073516 2.726766 3.034998 3.409505 3.299660 2.869200 1.096389 2.157436 2.161674 3.518146 4.223025 2.772148 5.041682 5.059428 4.199943 6.346360 6.359835 2.964431 6.893798 3.501992 0.000000 5.151269 6.598085 2.778898 2.089434 4.689269 5.034415 5.973700 2.757544 2.177345 1.096251 2.701836 4.200067 3.131835 4.175779 4.214478 3.160859 5.138424 5.073328 4.226254 5.311289 5.057367 5.768720 3.061334 0.000000 6.110194 8.137256 3.248544 2.053567 4.178678 4.082486 5.064344 3.201272 2.199103 1.089015 3.130346 4.208549 4.189774 4.478633 5.412137 4.325931 5.605744 6.468446 5.577664 4.774504 6.517482 4.627063 2.415596 1.792918 0.000000 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5.167381 5.977622 6.720421 6.965823 8.456994 8.240674 8.795143 9.682568 9.350455 4.173776 0.000000 C15H17Cl2N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.08539999999977 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;5;6;7;3;4;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nCl0Cl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9576,.4462,2.3422;-5.734,-.0471,-.0991;.9775,.538,.0251;.7174,-.8934,-1.724;2.2467,-1.9502,.4938;2.9521,-2.697,-.3984;4.3506,-1.5535,.9574;.3256,-.6575,-.3841;1.7882,1.0402,-1.0702;1.1412,.3668,-2.2697;1.7672,2.5556,-1.0681;.799,-1.8628,.4541;-1.1963,-.4868,-.2654;2.3963,3.167,.1877;-1.843,-.0096,.8826;-2.0016,-.8399,-1.3519;2.3768,4.6961,.1671;-3.2275,.1292,.9433;-3.386,-.7129,-1.3222;3.0981,-1.2732,1.2868;-3.9824,-.2237,-.1678;4.2049,-2.4284,-.0769;2.8103,.6669,-.9361;.2777,.9349,-2.6348;1.832,.1639,-3.0867;.7288,2.8915,-1.1708;2.3087,2.8984,-1.9586;.4082,-2.7788,.0133;.4328,-1.7763,1.4749;3.4292,2.8108,.2818;1.8592,2.8033,1.0699;-1.5253,-1.2198,-2.2459;2.829,5.112,1.0728;2.9313,5.0875,-.6927;1.3516,5.0762,.1022;-3.7023,.505,1.8395;-3.9833,-.9892,-2.1815;2.7643,-.606,2.0655;5.0361,-2.8792,-.5976; 0.3458483 0.1493135 0.1301839 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= 1027 RedAO= T EigKep= 1.04D-06 NBF= 1027 NBsUse= 1024 1.00D-06 EigRej= 4.86D-07 NBFU= 1024 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= 1129 1129 1129 1129 1129 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.27758339663 -1817.34342428152 -0.065840884894 -1817.34333704857 0.000087232953 -1817.34389071866 -0.000553670091 -1817.34392755850 -0.000036839847 -1817.34393194579 -0.000004387285 -1817.34393244566 -0.000000499876 -1817.34393248124 -0.000000035577 -1817.34393248680 -0.000000005556 -1817.34393248710 -0.000000000305 -1817.34393248703 0.000000000071 -1817.34393248707 -0.000000000036 -1817.34393249 12 1.811020590602e+03 -8.573865014146e+03 2.796596234345e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6603313144 LenY= 6601968704 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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2.81959 2.83306 2.84558 2.84836 2.85704 2.86688 2.87331 2.87676 2.88212 2.88702 2.89785 2.90452 2.90708 2.92005 2.92811 2.92985 2.93108 2.94125 2.95093 2.95793 2.97371 2.97685 2.98796 2.99137 2.99498 3.00703 3.01026 3.01581 3.02625 3.03895 3.06120 3.07110 3.08389 3.09116 3.09416 3.10242 3.11249 3.12486 3.13128 3.14470 3.14919 3.15657 3.15983 3.16636 3.17551 3.17985 3.18991 3.19331 3.19556 3.20918 3.21399 3.21564 3.22575 3.23062 3.24278 3.25010 3.25978 3.26895 3.27011 3.28055 3.28702 3.29135 3.29180 3.30579 3.30849 3.31971 3.32481 3.33569 3.34477 3.34857 3.35417 3.36625 3.37302 3.37747 3.38810 3.38899 3.39898 3.40304 3.41421 3.41467 3.42611 3.44699 3.45148 3.45688 3.46353 3.48343 3.49063 3.50361 3.51578 3.52421 3.52873 3.55079 3.56099 3.58459 3.59523 3.59976 3.60588 3.61596 3.62659 3.63368 3.64399 3.64892 3.65471 3.65820 3.67196 3.68192 3.68556 3.68854 3.70312 3.71579 3.72154 3.74564 3.75489 3.76885 3.79177 3.79554 3.81004 3.81788 3.83313 3.85055 3.86074 3.86581 3.88967 3.89933 3.90483 3.91048 3.92005 3.92549 3.94879 3.96431 3.97006 3.99554 3.99764 4.01377 4.02736 4.03885 4.04380 4.06191 4.07320 4.08084 4.08857 4.09142 4.10688 4.12266 4.13495 4.14849 4.16146 4.17188 4.17709 4.18717 4.19708 4.20610 4.21925 4.23446 4.24200 4.25351 4.26174 4.26571 4.27868 4.28860 4.29335 4.31642 4.31811 4.32691 4.33094 4.34120 4.34772 4.36155 4.36896 4.37622 4.38279 4.39362 4.39873 4.41137 4.41750 4.42926 4.43590 4.44277 4.45043 4.46164 4.47751 4.48148 4.48645 4.50079 4.50840 4.51625 4.52152 4.53626 4.54348 4.56246 4.56556 4.57161 4.58306 4.59952 4.60939 4.61234 4.63021 4.63495 4.64577 4.65567 4.66956 4.68670 4.69991 4.71386 4.72148 4.74334 4.75642 4.76598 4.77778 4.79675 4.81360 4.83813 4.86623 4.88011 4.88733 4.90026 4.91128 4.93227 4.94417 4.96132 4.97576 5.00066 5.02207 5.03490 5.07294 5.10624 5.12584 5.14798 5.15039 5.19723 5.21452 5.23653 5.23807 5.26182 5.26651 5.27540 5.28498 5.29856 5.31998 5.36124 5.37470 5.40811 5.43539 5.44093 5.46837 5.48115 5.49253 5.51993 5.53973 5.56432 5.58604 5.58820 5.60895 5.62880 5.67089 5.69434 5.70886 5.74639 5.75583 5.77652 5.79434 5.80142 5.80569 5.81131 5.84014 5.84348 5.85978 5.86581 5.87379 5.88048 5.89943 5.92323 5.96298 5.97513 6.00915 6.08448 6.08721 6.10995 6.16123 6.18815 6.21717 6.24238 6.42094 6.48610 6.51182 6.55831 6.57899 6.68461 6.73522 7.09347 7.11616 7.15464 7.17842 7.18556 7.19206 7.19654 7.20895 7.25345 7.25879 7.26503 7.28025 7.29805 7.30366 7.32925 7.34947 7.36214 7.37537 7.38500 7.39027 7.40365 7.41769 7.43063 7.43879 7.44503 7.45336 7.47315 7.51142 7.53469 7.56715 7.60427 7.61940 7.62228 7.63465 7.67797 7.71622 7.74188 7.75204 7.79644 7.81696 7.82904 7.84722 7.85843 7.89402 7.90008 7.90853 7.94233 7.96104 7.96872 7.98202 7.98579 8.01867 8.03543 8.06771 8.09152 8.13255 8.17648 8.20290 8.25508 8.26491 8.27795 8.29656 8.32330 8.33674 8.39607 8.41930 8.44082 8.46257 8.53478 8.65932 8.69928 8.76815 8.80683 8.88696 9.35429 10.02466 10.10479 10.19024 10.44785 10.49820 10.53410 10.55990 10.58205 10.67380 10.71393 10.79393 10.91517 10.98355 11.09325 11.28261 11.49186 12.29349 14.51826 14.53198 14.56395 14.62021 14.63564 14.71312 14.92447 14.96596 15.05220 15.30806 23.99768 24.26837 24.38988 24.43008 24.47684 24.51303 24.53129 24.60057 24.91674 24.94498 24.99003 25.15075 25.33645 25.39167 25.77241 26.02511 26.25123 27.08339 27.30835 28.09753 28.47852 36.18585 36.22251 36.33331 50.36288 50.38869 216.03243 216.13754 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 Cl Cl O O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.566406 -0.341700 -0.534211 -0.741370 -0.317106 -0.627151 -0.923702 0.916171 0.255746 -0.103043 -0.555877 -0.246353 0.584216 -0.149544 0.894991 -0.153297 -0.662621 -1.104839 -0.825611 0.375586 1.264512 0.506956 0.184341 0.180317 0.173647 0.184572 0.157561 0.188654 0.201449 0.164863 0.181836 0.180573 0.145336 0.154167 0.157549 0.166258 0.168789 0.268081 0.196663 -0.00000 -2.1033 2.0277 -2.2086 3.6624 -166.0455 -147.7813 -136.7038 10.7333 -4.9153 -4.1240 -15.8686 2.3955 13.4731 10.7333 -4.9153 -4.1240 -33.9192 13.0827 -13.6184 -9.8165 23.1635 -48.1422 -9.9326 7.8260 4.1369 -6.8462 -8097.5543 -3040.9579 -1297.4867 24.3406 -270.5796 22.0107 -18.4837 -5.2682 7.1673 -1721.7403 -1426.1778 -722.1133 91.7820 -11.8357 42.1810 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DUBNIO PAULAPLA 2021-09-09T00:00:00.000 0 Single Point propiconazole_RRCONF78 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1817.3439325 RMSD=5.972e-09 Dipole=-0.677767,-0.8716901,-0.9257574 Quadrupole=5.6555675,-13.5917162,7.9361486,-4.8450039,3.71743,-5.5355117 PG=C01 [X(C15H17Cl2N3O2)] 0 0.018620374 -1.3109688815 2.1701377855 0 1.3282381742 -5.426279019 -1.0495319981 0 -0.7958567309 0.8420643411 0.2147851963 0 0.4411170532 1.1930538125 -1.6620285453 0 1.3626371413 2.6148046126 0.6839194429 0 1.8130984437 3.6011564404 -0.1379257661 0 0.5407874604 4.4675816385 1.5149420531 0 0.4626782207 0.5727280939 -0.389513219 0 -1.5990967748 1.6454627789 -0.6897275465 0 -0.9383395953 1.3600618984 -2.0286908637 0 -3.0563348707 1.2465327769 -0.5699337121 0 1.6132126381 1.2111467291 0.4155372226 0 0.6688292265 -0.944881583 -0.5075526101 0 -3.6464499754 1.5224705838 0.8164641021 0 0.4947622211 -1.8430791217 0.5539035455 0 1.0708935997 -1.4776081683 -1.7357106396 0 -5.1198483924 1.12468009 0.9153340569 0 0.6926791927 -3.2129301228 0.3987222573 0 1.2765115356 -2.84017376 -1.922263727 0 0.6027103363 3.1515522611 1.6568546101 0 1.0798228547 -3.6940591995 -0.8453703058 0 1.2978903665 4.6899920367 0.4041073823 0 -1.4628555296 2.6996143527 -0.4208937283 0 -1.3269852539 0.4413325899 -2.483286907 0 -1.0005571146 2.1861395546 -2.7355706926 0 -3.1489739101 0.1818050806 -0.813578494 0 -3.618677181 1.8033574054 -1.3298846801 0 2.5369716579 1.1265962686 -0.1549016021 0 1.735411128 0.6969773864 1.3664882254 0 -3.5339105152 2.5882052257 1.0491612817 0 -3.0659138288 0.9761777756 1.5672323211 0 1.220835071 -0.8021761661 -2.5674515024 0 -5.5208891225 1.3284230228 1.9129291671 0 -5.7285881635 1.6776127815 0.1916314422 0 -5.2538321094 0.0562522829 0.7145442733 0 0.5466269967 -3.8861544555 1.2325433679 0 1.5823386413 -3.2242792205 -2.8868237178 0 0.1286150035 2.5569748924 2.4213605101 0 1.4768429516 5.6714248185 -0.0082259162