Gaussian 16 GINC-BELVIS1 PAULAPLA Optimization propiconazole_RR CONF80 water 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=Water) opt freq 325.08539999999977 0 1 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2622279/Gau-31058.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2622279/" chk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RR/water/CONF80/op #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization propiconazole_RR CONF80 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 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 1.7322 1.7273 1.3961 1.4246 1.4017 1.4196 1.3368 1.4378 1.3343 1.3071 1.31 1.347 1.5375 1.5256 1.5203 1.5227 1.0911 1.0906 1.0943 1.5275 1.0936 1.0943 1.0881 1.0882 1.3943 1.3919 1.523 1.0918 1.0943 1.3869 1.3845 1.08 1.0904 1.0916 1.0909 1.3832 1.081 1.383 1.0808 1.0781 1.0787 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 39 109.1844 109.465 122.1768 109.6433 127.5939 102.3156 101.9538 106.8177 109.063 112.1649 109.4902 109.6965 109.5482 101.4544 112.1449 106.6043 114.1118 111.38 110.595 103.1752 108.7953 110.8521 113.5274 112.1346 108.2625 113.0559 108.7353 109.6405 109.2974 109.2973 106.6084 111.0041 108.6681 108.6093 110.0252 110.8479 107.5907 122.8897 119.9337 117.1611 113.9596 108.19 110.1319 108.9655 109.6394 105.6005 122.0531 116.0806 121.8648 122.1832 119.6019 118.2147 110.9465 111.112 112.5913 107.5186 106.9536 107.4696 118.9874 120.2559 120.7567 118.8539 120.1431 121.0029 110.5826 123.0872 126.3104 119.1567 119.8983 120.9448 115.4942 121.4543 123.0491 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17.0503 135.2941 -103.1698 -29.2618 92.9113 -145.9136 3.9828 -113.9813 125.774 -21.5335 -142.3801 98.6822 172.7075 0.8682 -89.6561 31.4682 148.2349 80.6303 -158.2455 -41.4787 -1.1052 -179.5789 -172.3835 9.1427 -0.3868 179.0691 0.7948 179.208 -0.2439 -179.6902 -58.0434 -178.3658 62.753 58.5096 -61.8129 179.306 178.8448 58.5223 -60.3588 -47.92 133.556 -166.4529 15.0231 73.3376 -105.1864 30.1654 147.7345 -89.1676 -90.636 26.9331 150.0311 143.2719 -99.159 23.9389 168.2339 46.6589 -69.5413 -77.1179 161.3072 45.107 49.3843 -72.1907 171.6091 -67.95 170.6927 55.735 53.3078 -68.0495 176.9928 169.6334 48.2761 -66.6816 0.1947 -179.342 178.7571 -0.7796 179.3208 -0.8685 0.7138 -179.4754 -176.1268 -56.5686 64.0416 -55.2009 64.3572 -175.0325 59.9223 179.4804 -59.9093 -179.2444 0.8327 0.3184 -179.6045 -0.186 179.7192 -179.9993 -0.0941 -179.9461 0.2455 -0.0236 -179.832 179.8824 -0.3105 -0.0219 179.7852 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2175.6761171940 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= 2.39D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 7.29D-07 NBFU= 599 Berny optimization. local minimum Step number 12 out of a maximum of 229 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00226 0.00348 0.00433 0.00457 0.00602 0.00909 0.00960 0.01187 0.01544 0.01869 0.02204 0.02247 0.02265 0.02285 0.02302 0.02304 0.02310 0.02599 0.02658 0.02752 0.03451 0.03487 0.03556 0.03756 0.04476 0.04854 0.04887 0.05037 0.05234 0.05460 0.05485 0.05603 0.05662 0.06096 0.07126 0.07812 0.08521 0.08627 0.09274 0.09650 0.10251 0.10965 0.11374 0.12361 0.12413 0.12805 0.14807 0.15778 0.15959 0.15988 0.15999 0.16000 0.16002 0.16006 0.16051 0.16184 0.19293 0.19760 0.21597 0.22092 0.22386 0.22542 0.23627 0.24362 0.24585 0.24896 0.25001 0.25343 0.27068 0.27981 0.29295 0.29831 0.30164 0.30368 0.32417 0.32870 0.34059 0.34309 0.34388 0.34419 0.34605 0.34613 0.34684 0.34718 0.34757 0.34872 0.35007 0.35127 0.35725 0.35873 0.35912 0.36008 0.36181 0.36325 0.37602 0.38935 0.39338 0.40713 0.42181 0.43354 0.44970 0.46232 0.47953 0.48357 0.49119 0.51019 0.53608 0.54752 0.57951 0.61021 0.62865 -2.94312558e-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 3.33923 3.32941 2.68182 2.74364 2.68683 2.72648 2.57678 2.74380 2.54110 2.49577 2.50695 2.57632 2.91796 2.90060 2.87691 2.88721 2.05881 2.05812 2.06614 2.90225 2.06967 2.06865 2.05614 2.05530 2.64734 2.64285 2.89505 2.06879 2.07090 2.63236 2.62693 2.04234 2.06720 2.06937 2.06653 2.62279 2.04326 2.62390 2.04487 2.03627 2.03863 1.89881 1.89686 2.13081 1.91030 2.23161 1.79089 1.79124 1.85951 1.90370 1.95698 1.90957 1.91186 1.92092 1.76305 1.93704 1.84740 2.00470 1.94935 1.94762 1.79693 1.88196 1.91888 1.98989 1.95184 1.91888 1.99021 1.87942 1.89420 1.91085 1.91632 1.86871 1.94349 1.89171 1.89444 1.90380 1.92472 1.90505 2.15674 2.08232 2.04404 1.99016 1.88397 1.91487 1.90389 1.91413 1.85146 2.13745 2.01726 2.12848 2.13444 2.07193 2.07677 1.93490 1.93487 1.95492 1.88132 1.87492 1.87989 2.07127 2.10165 2.11027 2.06857 2.10461 2.11000 1.92725 2.14288 2.21294 2.07486 2.08890 2.11942 2.00495 2.12478 2.15340 0.26642 2.32596 -1.82502 -0.53193 1.60147 -2.56575 0.13768 -1.91799 2.25808 -0.45989 -2.56892 1.62234 3.01118 0.01324 -1.61323 0.48096 2.54803 1.35654 -2.83245 -0.76539 -0.01787 3.13860 -3.00523 0.15125 -0.00471 3.12619 0.01387 3.13984 -0.00553 -3.13623 -1.02987 -3.11690 1.07435 0.99792 -1.08911 3.10214 3.09951 1.01248 -1.07946 -0.87029 2.28630 -2.93090 0.22569 1.25208 -1.87452 0.58924 2.62280 -1.46996 -1.49627 0.53729 2.72771 2.54641 -1.70321 0.48721 2.99269 0.86866 -1.14861 -1.30462 2.85454 0.83727 0.93675 -1.18729 3.07863 -1.16243 3.00234 0.99224 0.94415 -1.17426 3.09882 2.99100 0.87258 -1.13752 -0.00281 3.13757 3.12409 -0.01871 -3.14140 -0.00949 0.01424 -3.13704 -3.06566 -0.97686 1.12349 -0.95832 1.13048 -3.05236 1.06245 -3.13193 -1.03158 -3.13289 0.00985 0.00983 -3.13061 -0.00098 3.13678 -3.13286 0.00490 -3.13892 0.00436 0.00151 -3.13839 3.13463 -0.00867 -0.00312 3.13677 0.00001 0.00002 0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 -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 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00002 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 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 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0.00022 0.00026 0.00024 0.00023 0.00023 0.00021 0.00021 0.00008 0.00007 0.00006 0.00009 0.00008 0.00006 0.00009 0.00008 0.00006 -0.00014 -0.00006 -0.00019 -0.00011 0.00005 0.00004 0.00010 0.00009 -0.00004 -0.00004 -0.00004 -0.00004 -0.00003 -0.00003 -0.00002 -0.00002 -0.00002 0.00012 0.00008 0.00005 0.00000 -0.00002 -0.00004 -0.00001 -0.00002 -0.00001 0.00004 0.00004 0.00008 -0.00001 -0.00005 0.00001 -0.00004 0.00003 0.00005 0.00003 -0.00002 -0.00002 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00003 0.00000 0.00000 -0.00000 0.00000 0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00002 -0.00000 0.00000 -0.00000 0.00002 0.00006 0.00001 0.00000 -0.00002 -0.00002 -0.00002 -0.00001 -0.00006 0.00001 -0.00001 0.00004 0.00003 0.00004 -0.00003 0.00003 0.00000 -0.00004 -0.00000 0.00002 0.00000 0.00000 -0.00005 0.00001 0.00002 0.00003 -0.00002 -0.00002 0.00000 -0.00000 0.00000 -0.00002 0.00003 -0.00004 0.00004 -0.00003 0.00002 0.00003 0.00001 -0.00004 -0.00002 -0.00000 0.00001 0.00002 -0.00001 0.00001 0.00002 -0.00005 0.00003 0.00002 -0.00002 -0.00000 0.00000 -0.00000 -0.00002 0.00000 0.00001 0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00002 -0.00003 -0.00002 0.00010 0.00012 0.00011 -0.00015 -0.00007 -0.00012 0.00021 0.00025 0.00023 -0.00007 -0.00005 0.00016 0.00021 0.00024 0.00014 0.00019 0.00021 0.00002 0.00006 0.00004 0.00008 0.00007 -0.00001 0.00002 -0.00002 -0.00006 0.00002 -0.00010 -0.00015 -0.00018 -0.00015 -0.00020 -0.00024 -0.00009 -0.00014 -0.00017 -0.00002 0.00001 -0.00004 -0.00001 -0.00007 -0.00004 -0.00019 -0.00020 -0.00021 -0.00019 -0.00019 -0.00021 -0.00015 -0.00016 -0.00017 0.00022 0.00021 0.00023 0.00026 0.00025 0.00027 0.00021 0.00020 0.00021 0.00021 0.00020 0.00018 0.00021 0.00020 0.00018 0.00021 0.00020 0.00019 -0.00003 -0.00001 -0.00006 -0.00004 0.00002 0.00002 0.00004 0.00005 0.00011 0.00012 0.00012 0.00011 0.00012 0.00011 0.00012 0.00013 0.00013 0.00003 0.00001 0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00003 -0.00002 0.00001 0.00000 0.00003 0.00002 -0.00001 0.00003 -0.00000 3.33925 3.32946 2.68184 2.74362 2.68681 2.72647 2.57676 2.74382 2.54109 2.49577 2.50694 2.57632 2.91795 2.90061 2.87691 2.88721 2.05881 2.05813 2.06613 2.90222 2.06967 2.06865 2.05614 2.05530 2.64735 2.64287 2.89506 2.06879 2.07090 2.63236 2.62693 2.04234 2.06720 2.06937 2.06653 2.62279 2.04325 2.62388 2.04486 2.03627 2.03863 1.89883 1.89691 2.13081 1.91031 2.23160 1.79087 1.79121 1.85950 1.90364 1.95698 1.90956 1.91190 1.92095 1.76309 1.93702 1.84743 2.00470 1.94932 1.94762 1.79695 1.88197 1.91888 1.98983 1.95185 1.91889 1.99024 1.87940 1.89418 1.91085 1.91632 1.86872 1.94348 1.89174 1.89440 1.90384 1.92469 1.90507 2.15677 2.08233 2.04400 1.99014 1.88397 1.91488 1.90391 1.91411 1.85146 2.13746 2.01721 2.12851 2.13446 2.07191 2.07677 1.93490 1.93487 1.95490 1.88132 1.87492 1.87990 2.07125 2.10166 2.11027 2.06856 2.10462 2.11000 1.92726 2.14289 2.21292 2.07485 2.08889 2.11944 2.00497 2.12477 2.15339 0.26644 2.32593 -1.82504 -0.53183 1.60158 -2.56564 0.13754 -1.91805 2.25796 -0.45968 -2.56866 1.62258 3.01110 0.01318 -1.61307 0.48118 2.54826 1.35668 -2.83226 -0.76517 -0.01785 3.13867 -3.00519 0.15133 -0.00463 3.12619 0.01389 3.13981 -0.00559 -3.13622 -1.02997 -3.11705 1.07417 0.99776 -1.08931 3.10190 3.09942 1.01234 -1.07963 -0.87032 2.28630 -2.93094 0.22568 1.25201 -1.87456 0.58905 2.62261 -1.47017 -1.49646 0.53709 2.72750 2.54627 -1.70337 0.48704 2.99292 0.86887 -1.14838 -1.30436 2.85479 0.83753 0.93695 -1.18709 3.07884 -1.16222 3.00254 0.99242 0.94436 -1.17407 3.09900 2.99121 0.87279 -1.13733 -0.00284 3.13756 3.12403 -0.01875 -3.14138 -0.00947 0.01428 -3.13700 -3.06555 -0.97674 1.12360 -0.95821 1.13060 -3.05224 1.06258 -3.13180 -1.03146 -3.13286 0.00986 0.00984 -3.13062 -0.00100 3.13675 -3.13289 0.00487 -3.13894 0.00437 0.00151 -3.13836 3.13465 -0.00868 -0.00309 3.13676 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000004 0.001560 0.000259 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.323101e-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 1.767 1.7618 1.4192 1.4519 1.4218 1.4428 1.3636 1.452 1.3447 1.3207 1.3266 1.3633 1.5441 1.5349 1.5224 1.5278 1.0895 1.0891 1.0934 1.5358 1.0952 1.0947 1.0881 1.0876 1.4009 1.3985 1.532 1.0948 1.0959 1.393 1.3901 1.0808 1.0939 1.0951 1.0936 1.3879 1.0812 1.3885 1.0821 1.0775 1.0788 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 39 108.7937 108.6819 122.0861 109.4524 127.8619 102.6102 102.6302 106.5423 109.0741 112.1265 109.41 109.5414 110.0606 101.0153 110.9843 105.848 114.8608 111.6898 111.5907 102.9564 107.8286 109.9435 114.0121 111.8324 109.9435 114.0304 107.6827 108.5298 109.4836 109.7971 107.0694 111.3539 108.3872 108.5434 109.0799 110.2785 109.1512 123.5718 119.3081 117.1148 114.0279 107.9434 109.7141 109.0846 109.6713 106.0806 122.4667 115.5803 121.953 122.2946 118.7129 118.9902 110.8616 110.8601 112.0087 107.7914 107.4247 107.7097 118.6749 120.4154 120.9096 118.5202 120.5851 120.8944 110.4233 122.7782 126.7923 118.8806 119.6854 121.4339 114.8749 121.7412 123.3808 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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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0.5631 -179.3708 -0.0562 179.7241 -179.4998 0.2806 -179.847 0.2498 0.0866 -179.8166 179.6009 -0.4967 -0.1788 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0482611065 PCM SMD-Coulomb. 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2.303520 1.520338 0.000000 4.444812 6.773784 2.446104 3.156897 5.032003 5.669778 5.946783 3.155194 1.522719 2.553739 0.000000 3.406188 6.714877 2.390636 2.401383 1.437770 2.429252 3.565286 1.537487 3.507274 3.342220 4.602063 0.000000 2.740111 4.520650 2.425602 2.394461 3.781174 4.582836 5.724183 1.525558 3.259615 3.436439 3.471039 2.502162 0.000000 5.920328 7.942862 3.796315 4.216118 6.159970 6.611430 6.727958 4.529868 2.544350 3.248084 1.527493 5.940115 4.928174 0.000000 1.732239 3.974745 2.984334 3.702305 4.535389 5.556535 6.401328 2.565428 4.015360 4.577946 4.031834 3.212649 1.394279 5.534029 0.000000 4.002614 3.977968 3.580618 2.715015 4.684034 5.191441 6.675258 2.526601 4.054642 3.866205 4.015198 3.456502 1.391862 5.278784 2.377619 0.000000 6.431943 9.134361 4.352345 5.235498 6.640239 7.148856 6.777042 5.392148 3.155334 4.092360 2.557752 6.639118 5.978905 1.522974 6.427662 6.555309 0.000000 2.652653 2.687875 4.316455 4.812270 5.844547 6.805494 7.769166 3.844133 5.207520 5.738222 4.931771 4.463938 2.430888 6.342083 1.386905 2.762535 7.322431 0.000000 4.496829 2.697717 4.753008 4.091368 5.960603 6.505442 7.997462 3.817566 5.237983 5.180419 4.918588 4.643620 2.430373 6.118387 2.766636 1.384456 7.436349 2.406958 0.000000 4.665503 9.000696 3.020350 3.729766 1.334343 2.183288 1.310032 3.246546 3.757108 3.769453 5.216944 2.487657 4.623618 6.228272 5.169412 5.698597 6.397485 6.534045 6.963868 0.000000 3.949027 1.727254 5.034276 4.951893 6.440533 7.200788 8.464537 4.318545 5.711247 5.973937 5.305868 5.042244 2.793422 6.592510 2.386659 2.382755 7.773695 1.383212 1.383031 7.308343 0.000000 6.419064 10.031253 4.341527 3.983577 2.059340 1.307086 1.346973 4.179261 4.639901 3.960383 6.137097 3.444561 5.622614 6.901672 6.519898 6.337057 7.186629 7.835233 7.680100 2.064338 8.331625 0.000000 4.708196 8.331590 2.026876 3.196750 3.901076 4.507141 4.130175 3.151865 1.091101 2.170576 2.162875 4.086108 4.236953 2.724569 4.854408 5.124462 2.773720 6.085292 6.304975 3.639743 6.704590 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4.878489 4.818212 3.854499 2.335065 4.636955 4.870131 6.543169 2.713820 4.071885 3.494818 4.146447 3.620998 2.142147 5.227603 3.363543 1.080009 6.570029 3.842376 2.120602 5.733472 3.353347 6.020921 5.139233 3.566033 4.327958 4.718422 3.286687 3.345652 4.311107 5.488400 5.108771 0.000000 7.504580 9.944448 5.406140 6.098671 7.596297 8.003277 7.612175 6.388062 4.145696 4.892256 3.498372 7.648785 6.958335 2.166989 7.444675 7.424970 1.090420 8.281624 8.263985 7.344683 8.650029 7.978965 3.750509 4.602998 5.257580 3.743014 4.296759 8.448931 8.083743 2.458706 2.499676 7.364301 0.000000 6.097115 8.971416 4.467286 5.724307 6.949219 7.628770 7.138375 5.624287 3.526399 4.730479 2.802302 6.845819 6.070871 2.169967 6.280772 6.764299 1.091628 7.105425 7.541812 6.628839 7.684081 7.688997 3.139460 4.772359 5.214257 2.548949 3.748642 7.738063 7.072478 2.520049 3.068369 6.947398 1.759910 0.000000 6.414765 9.614461 4.093196 5.040784 6.063650 6.523152 5.921636 5.204507 2.913944 3.786312 2.880568 6.277875 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6.708803 2.532493 4.071701 3.911687 3.981196 3.493850 1.398536 5.207210 2.388384 0.000000 6.681387 9.180996 4.422065 5.218383 6.705727 7.250810 6.838432 5.439349 3.176889 4.082544 2.573280 6.701152 6.031729 1.531993 6.558847 6.523265 0.000000 2.681126 2.718923 4.362075 4.844885 5.903392 6.874263 7.863785 3.870032 5.289759 5.820324 5.000317 4.502321 2.443041 6.396565 1.392983 2.776331 7.434665 0.000000 4.545248 2.730403 4.773231 4.094323 6.008708 6.561922 8.047191 3.832095 5.264956 5.235946 4.895521 4.691742 2.442476 6.044851 2.780714 1.390110 7.405732 2.421641 0.000000 4.771255 9.108216 3.033272 3.716145 1.344690 2.211056 1.326621 3.257135 3.727610 3.658125 5.201126 2.512574 4.660033 6.234926 5.240037 5.726550 6.440362 6.617184 7.011768 0.000000 3.983453 1.761849 5.062057 4.964985 6.492948 7.259736 8.535918 4.334724 5.761025 6.040779 5.323326 5.084909 2.800533 6.574207 2.392096 2.388212 7.805674 1.387922 1.388507 7.374232 0.000000 6.545832 10.137776 4.439832 4.027509 2.095210 1.320704 1.363330 4.244748 4.704119 3.934333 6.192659 3.491461 5.690782 6.971541 6.608622 6.388678 7.284759 7.926891 7.738992 2.099888 8.404020 0.000000 4.832676 8.396693 2.039315 3.227229 3.929546 4.610654 4.145650 3.183462 1.089474 2.174998 2.178598 4.110128 4.277613 2.798910 4.926457 5.137601 2.840362 6.151324 6.324851 3.609850 6.741813 4.666590 0.000000 6.066949 7.960631 3.242565 2.056700 4.264490 4.275418 4.988383 3.196371 2.203014 1.089112 2.709809 4.291993 4.096873 2.952472 5.315762 4.190535 3.932686 6.338072 5.416061 4.693947 6.359400 4.697003 2.808745 0.000000 5.710337 8.651410 2.763714 2.086431 2.856004 2.843170 3.208719 2.858538 2.179712 1.093353 3.484239 3.397019 4.249377 4.046064 5.372203 4.767148 4.573567 6.623692 6.135453 3.067603 6.926557 3.014908 2.382377 1.787154 0.000000 4.104260 6.643498 2.601125 3.883388 5.429596 6.310395 6.341596 3.527597 2.133159 3.466185 1.095223 4.897101 3.656295 2.163391 3.890195 4.341434 2.775718 4.705910 5.093686 5.459677 5.232605 6.754404 2.537322 3.765991 4.291734 0.000000 4.539308 5.927055 2.738807 2.825594 5.158706 5.780822 6.395960 2.950898 2.143756 2.719324 1.094684 4.492749 2.903861 2.166993 3.641678 3.085064 3.503036 4.366705 3.911660 5.577984 4.462421 6.444943 3.063552 2.728920 3.780483 1.761160 0.000000 4.066838 6.595760 3.346674 2.684359 2.070926 2.575574 4.242973 2.160226 4.338724 3.863429 5.303640 1.088063 2.729879 6.619963 3.535698 3.333102 7.505811 4.601651 4.442457 3.338930 4.961229 3.815359 5.022847 4.678555 3.954310 5.673340 4.993307 0.000000 2.731945 6.702800 2.687692 3.361897 2.072566 3.276326 3.979664 2.175161 4.041344 4.176558 5.031425 1.087619 2.778890 6.466472 2.991396 3.948823 7.102759 4.235059 4.964800 2.737243 5.062040 4.142362 4.514955 5.179977 4.263833 5.084423 4.970670 1.772922 0.000000 6.489553 7.661637 4.596191 4.864471 7.075616 7.593224 7.795196 5.193639 3.483788 4.155624 2.143163 6.688065 5.298153 1.094755 5.860683 5.391122 2.154583 6.430451 6.003800 7.204184 6.480244 7.973143 3.821308 3.746585 5.029337 2.516040 2.408565 7.279951 7.154706 0.000000 6.716817 8.328738 4.174124 3.961484 6.133842 6.405703 6.639158 4.657301 2.797518 2.949490 2.166819 6.024148 5.182801 1.095871 6.074621 5.278073 2.162921 6.895729 6.198154 6.273394 6.931868 6.673744 3.080973 2.316284 3.667842 3.068411 2.532618 6.578290 6.687530 1.750439 0.000000 4.918472 4.864797 3.836475 2.297853 4.649179 4.905239 6.534946 2.697564 4.040937 3.501785 4.056544 3.644757 2.139216 5.089333 3.369216 1.080760 6.462761 3.857075 2.134650 5.723048 3.365855 6.040580 5.112474 3.597163 4.324242 4.661865 3.156111 3.377330 4.347702 5.331518 4.934711 0.000000 7.751489 9.958159 5.480612 6.077677 7.667252 8.110018 7.686948 6.433080 4.177271 4.893348 3.515495 7.710491 6.999975 2.176522 7.564397 7.372147 1.093915 8.376833 8.204327 7.398377 8.656633 8.086428 3.839274 4.557158 5.341728 3.765579 4.321058 8.477097 8.159781 2.468885 2.515761 7.235131 0.000000 6.356394 9.047124 4.518728 5.710259 7.012490 7.728514 7.195672 5.669461 3.526109 4.711313 2.810132 6.909382 6.131898 2.177370 6.425935 6.749401 1.095066 7.239396 7.535086 6.668346 7.740748 7.783690 3.149751 4.733436 5.230599 2.565424 3.770198 7.779107 7.150693 2.532360 3.077605 6.859453 1.768578 0.000000 6.683784 9.683759 4.179079 5.025076 6.138861 6.629469 5.989606 5.262802 2.929421 3.744787 2.890595 6.352397 6.110613 2.190553 6.706893 6.723898 1.093560 7.735687 7.752652 5.729996 8.192361 6.503961 2.282149 3.734439 3.989247 3.182320 3.903878 7.204831 6.774084 3.078416 2.521449 6.610342 1.763227 1.767370 0.000000 2.783105 2.861178 5.054688 5.822158 6.624180 7.686292 8.515180 4.739201 6.046257 6.726783 5.719240 5.249381 3.419182 7.101345 2.152795 3.857570 8.022044 1.081246 3.402602 7.224273 2.153412 8.691053 6.813241 7.288345 7.499427 5.250670 5.190329 5.408131 4.794861 7.090866 7.704576 4.938316 8.969747 7.694220 8.346037 0.000000 5.627114 2.880278 5.677214 4.690300 6.790843 7.185981 8.814889 4.685181 6.009179 5.813506 5.557682 5.536589 3.419460 6.533400 3.862803 2.152696 7.976147 3.403202 1.082097 7.858000 2.154489 8.385765 7.091103 5.822398 6.723108 5.859517 4.502095 5.166773 5.908723 6.394322 6.570434 2.464544 8.683904 8.184360 8.375602 4.298627 0.000000 4.199136 8.978548 2.858953 4.174628 2.130306 3.237016 2.152516 3.420334 3.715635 4.068438 5.080294 2.833628 4.675907 6.176918 4.992868 5.902345 6.251938 6.361915 7.105982 1.077546 7.281264 3.156522 3.482439 5.136567 3.657655 5.123278 5.555331 3.811410 2.696293 7.110516 6.398861 6.073084 7.257199 6.305580 5.578906 6.840126 8.036685 0.000000 7.612621 11.012621 5.411460 4.760102 3.135611 2.099322 2.154273 5.180178 5.507965 4.579005 6.967869 4.480126 6.610238 7.596321 7.602404 7.183700 7.879715 8.897785 8.534696 3.141394 9.291906 1.078796 5.430825 5.171826 3.585889 7.611355 7.214538 4.669824 5.178260 8.607158 7.175603 6.717615 8.589106 8.469667 7.056312 9.696713 9.099629 4.169432 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:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3322798 0.1553080 0.1300321 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= 615 614 614 614 615 MxSgAt= 39 MxSgA2= 39. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2152.1536870780 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 -0.0477271268 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2156.5623037357 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 -0.0483332858 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2156.7939309304 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 -0.0484637548 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2156.5937191752 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 -0.0484682766 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2156.5086392740 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 -0.0483577854 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2156.9927750598 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 -0.0483895897 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2156.6468647009 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 -0.0483750491 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2156.1372129433 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 -0.0483543381 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2156.0039676098 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 -0.0483519577 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2156.0419923331 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 -0.0483512502 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2156.1009566468 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 -0.0483538428 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 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= 2.54D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 7.68D-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= 615 614 614 614 615 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1816.72740387273 -1816.94539077234 -0.217986899608 -1817.23251467493 -0.287123902593 -1817.24713523932 -0.014620564388 -1817.25767609607 -0.010540856751 -1817.25801894092 -0.000342844848 -1817.25806232598 -0.000043385066 -1817.25806499891 -0.000002672930 -1817.25806527848 -0.000000279567 -1817.25806530581 -0.000000027328 -1817.25806530863 -0.000000002822 -1817.25806530936 -0.000000000726 -1817.25806530923 0.000000000127 -1817.25806530905 0.000000000183 -1817.25806530928 -0.000000000233 -1817.25806531 15 1.812058960733e+03 -8.627570787694e+03 2.822619822553e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245932240 LenY= 4245542240 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. -8.20815068e-01 1.16207121e+00 -2.65327537e-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 -0.000742570 0.002875607 0.015802317 0.001441818 -0.015507856 -0.001591853 -0.002193730 0.002102184 0.014814512 0.006483983 0.000195294 -0.014531844 0.000250556 -0.010333634 0.006661160 0.008245634 -0.000120792 -0.016771891 -0.004708834 0.013587315 0.005853060 0.010967648 -0.008258801 0.001898491 -0.010777044 0.005282939 -0.003360494 -0.009754123 0.009512764 -0.003903514 -0.000274674 -0.004002547 -0.001000117 0.006368972 -0.005866710 0.002485294 0.000214680 -0.000279037 -0.001030866 -0.001910986 -0.000537921 -0.002714382 0.000932382 -0.002365061 -0.005920404 0.000292459 0.001892131 -0.004518184 -0.002648051 0.002252160 0.001804533 -0.000174291 -0.003672107 0.003653919 0.000419549 -0.000526329 -0.005258615 -0.004510986 -0.007787728 0.013927886 -0.000924022 0.007888489 0.001262795 0.001046762 0.015869907 -0.008281445 0.001170390 -0.000528595 0.000240024 0.000297627 -0.001343120 0.000027501 0.002190694 -0.000125540 0.001695495 0.000411411 0.000381918 0.001748143 0.002124920 0.000345268 -0.000036575 -0.001223188 -0.000187406 -0.001925951 -0.001738838 0.000077112 0.000374845 -0.001042637 -0.001815228 -0.000361692 0.000977757 0.000897395 -0.000846785 -0.000382956 0.001806255 0.000314813 -0.002249300 0.000388373 -0.001165653 -0.000147289 -0.001516424 0.001861091 0.001356909 0.001363943 0.000217821 0.000013283 -0.000228286 0.000376327 0.000165322 -0.000929308 -0.000755426 -0.000032333 -0.001131638 -0.000675367 0.000063099 0.000345014 -0.000368970 0.016771891 0.005263400 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1817.26295480723 -1817.26295702920 -0.000002221966 -1817.26295701053 0.000000018668 -1817.26295706097 -0.000000050445 -1817.26295706121 -0.000000000232 -1817.26295706172 -0.000000000516 -1817.26295706166 0.000000000062 -1817.26295706163 0.000000000028 -1817.26295706 8 1.811338258057e+03 -8.587922571018e+03 2.803262096880e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245932240 LenY= 4245542240 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) PT114309.700S Wed Sep 8 23:06:13 2021 -7.02757078e-01 1.22992108e+00 -2.61248701e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1817.2629571 5.129E-9 8.658E-6 7.6516889,-13.999057,6.3473681,-6.1010689,4.14715,-3.4627748 C01 [X(C15H17Cl2N3O2)] -1.0752175 -0.7869708 -0.5471825 0.000003869 0.000003061 0.000019620 -0.000001465 -0.000023320 0.000010401 -0.000006155 0.000007494 0.000008233 0.000004787 0.000001381 0.000012462 -0.000002544 0.000007344 0.000000386 0.000005904 0.000007416 0.000000477 0.000007606 0.000004604 -0.000002485 0.000009443 -0.000010631 -0.000028791 0.000006112 -0.000000114 -0.000008726 -0.000006989 0.000004510 0.000000693 -0.000008177 0.000010000 0.000001886 -0.000004907 0.000000156 -0.000007405 -0.000003939 0.000017516 0.000014868 0.000009575 -0.000007043 -0.000000920 -0.000000885 -0.000001690 -0.000017154 0.000001828 -0.000010340 -0.000001884 -0.000003129 0.000006803 0.000001060 -0.000002517 -0.000012530 0.000027470 -0.000000420 -0.000015955 0.000007265 0.000007994 0.000006500 -0.000029405 -0.000005550 0.000028392 0.000003784 -0.000009129 -0.000022774 -0.000008417 -0.000000767 0.000004817 -0.000002434 -0.000001293 -0.000005600 -0.000004783 -0.000000900 -0.000002776 -0.000007208 -0.000001283 0.000002538 0.000003041 0.000000363 -0.000000960 0.000002974 0.000002613 -0.000004460 0.000001365 -0.000001169 0.000000760 0.000002628 -0.000001727 -0.000001465 0.000002264 -0.000001223 -0.000001688 -0.000001793 0.000000525 -0.000006111 0.000004617 0.000000476 0.000001858 -0.000000895 0.000000697 0.000004903 0.000000416 0.000001640 0.000003539 -0.000005405 -0.000001693 0.000004326 0.000006351 -0.000003648 -0.000007069 0.000009413 0.000003133 0.000007704 -0.000002548 0.000002943 -0.000001099 -0.000011421 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-BELVIS1 PAULAPLA Optimization propiconazole_RR CONF80 water 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:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization propiconazole_RR CONF80 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 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/water/CONF80/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 1.767 1.7618 1.4192 1.4519 1.4218 1.4428 1.3636 1.452 1.3447 1.3207 1.3266 1.3633 1.5441 1.5349 1.5224 1.5278 1.0895 1.0891 1.0934 1.5358 1.0952 1.0947 1.0881 1.0876 1.4009 1.3985 1.532 1.0948 1.0959 1.393 1.3901 1.0808 1.0939 1.0951 1.0936 1.3879 1.0812 1.3885 1.0821 1.0775 1.0788 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 39 108.7937 108.6819 122.0861 109.4524 127.8619 102.6102 102.6302 106.5423 109.0741 112.1265 109.41 109.5414 110.0606 101.0153 110.9843 105.848 114.8608 111.6898 111.5907 102.9564 107.8286 109.9435 114.0121 111.8324 109.9435 114.0304 107.6827 108.5298 109.4836 109.7971 107.0694 111.3539 108.3872 108.5434 109.0799 110.2785 109.1512 123.5718 119.3081 117.1148 114.0279 107.9434 109.7141 109.0846 109.6713 106.0806 122.4667 115.5803 121.953 122.2946 118.7129 118.9902 110.8616 110.8601 112.0087 107.7914 107.4247 107.7097 118.6749 120.4154 120.9096 118.5202 120.5851 120.8944 110.4233 122.7782 126.7923 118.8806 119.6854 121.4339 114.8749 121.7412 123.3808 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 15.2647 133.2676 -104.5657 -30.4774 91.7574 -147.0066 7.8887 -109.8926 129.3787 -26.3499 -147.1882 92.9535 172.5278 0.7583 -92.4312 27.5572 145.9911 77.7243 -162.2873 -43.8534 -1.024 179.8287 -172.1868 8.666 -0.2696 179.1178 0.7947 179.8995 -0.3169 -179.693 -59.0073 -178.5852 61.5556 57.1765 -62.4014 177.7394 177.5887 58.0108 -61.8484 -49.8642 130.9952 -167.9282 12.9311 71.7388 -107.4018 33.7611 150.2755 -84.2225 -85.7301 30.7843 156.2864 145.8988 -97.5868 27.9153 171.4686 49.7706 -65.8104 -74.7491 163.5529 47.9719 53.6716 -68.0264 176.3926 -66.6023 172.0216 56.8509 54.0958 -67.2803 177.549 171.3715 49.9954 -65.1753 -0.1612 179.7696 178.9969 -1.0723 -179.9888 -0.5437 0.8156 -179.7393 -175.6495 -55.9699 64.3711 -54.9079 64.7716 -174.8873 60.8741 -179.4463 -59.1052 -179.5016 0.5644 0.5631 -179.3708 -0.0562 179.7241 -179.4998 0.2806 -179.847 0.2498 0.0866 -179.8166 179.6009 -0.4967 -0.1788 179.7237 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00090 0.00259 0.00373 0.00415 0.00526 0.00590 0.00710 0.00770 0.01078 0.01400 0.01711 0.01769 0.02038 0.02385 0.02435 0.02510 0.02741 0.02989 0.03392 0.03571 0.03705 0.03737 0.03800 0.03904 0.04065 0.04257 0.04403 0.04496 0.04569 0.05047 0.05179 0.05707 0.05897 0.06069 0.06660 0.07063 0.07262 0.07303 0.08275 0.09154 0.09289 0.09766 0.10437 0.10603 0.11111 0.11250 0.11521 0.11630 0.11826 0.11964 0.11966 0.12275 0.13822 0.14023 0.14883 0.15372 0.15540 0.15727 0.17396 0.18275 0.19330 0.19639 0.20159 0.21376 0.22015 0.22117 0.22348 0.22627 0.23579 0.24034 0.25114 0.25276 0.25442 0.26177 0.27389 0.28254 0.28879 0.30012 0.30606 0.31712 0.32143 0.32396 0.32643 0.32892 0.33110 0.33242 0.33293 0.33918 0.34058 0.34379 0.34656 0.34726 0.35184 0.35566 0.36186 0.36257 0.36423 0.36590 0.37181 0.37642 0.38241 0.39797 0.41560 0.41924 0.42607 0.45384 0.46443 0.48776 0.50354 0.53568 0.55011 Angle between quadratic step and forces= 80.90 degrees. 1 2 0.00103810 0.00000099 0.00000072 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 3.33923 3.32941 2.68182 2.74364 2.68683 2.72648 2.57678 2.74380 2.54110 2.49577 2.50695 2.57632 2.91796 2.90060 2.87691 2.88721 2.05881 2.05812 2.06614 2.90225 2.06967 2.06865 2.05614 2.05530 2.64734 2.64285 2.89505 2.06879 2.07090 2.63236 2.62693 2.04234 2.06720 2.06937 2.06653 2.62279 2.04326 2.62390 2.04487 2.03627 2.03863 1.89881 1.89686 2.13081 1.91030 2.23161 1.79089 1.79124 1.85951 1.90370 1.95698 1.90957 1.91186 1.92092 1.76305 1.93704 1.84740 2.00470 1.94935 1.94762 1.79693 1.88196 1.91888 1.98989 1.95184 1.91888 1.99021 1.87942 1.89420 1.91085 1.91632 1.86871 1.94349 1.89171 1.89444 1.90380 1.92472 1.90505 2.15674 2.08232 2.04404 1.99016 1.88397 1.91487 1.90389 1.91413 1.85146 2.13745 2.01726 2.12848 2.13444 2.07193 2.07677 1.93490 1.93487 1.95492 1.88132 1.87492 1.87989 2.07127 2.10165 2.11027 2.06857 2.10461 2.11000 1.92725 2.14288 2.21294 2.07486 2.08890 2.11942 2.00495 2.12478 2.15340 0.26642 2.32596 -1.82502 -0.53193 1.60147 -2.56575 0.13768 -1.91799 2.25808 -0.45989 -2.56892 1.62234 3.01118 0.01324 -1.61323 0.48096 2.54803 1.35654 -2.83245 -0.76539 -0.01787 3.13860 -3.00523 0.15125 -0.00471 3.12619 0.01387 3.13984 -0.00553 -3.13623 -1.02987 -3.11690 1.07435 0.99792 -1.08911 3.10214 3.09951 1.01248 -1.07946 -0.87029 2.28630 -2.93090 0.22569 1.25208 -1.87452 0.58924 2.62280 -1.46996 -1.49627 0.53729 2.72771 2.54641 -1.70321 0.48721 2.99269 0.86866 -1.14861 -1.30462 2.85454 0.83727 0.93675 -1.18729 3.07863 -1.16243 3.00234 0.99224 0.94415 -1.17426 3.09882 2.99100 0.87258 -1.13752 -0.00281 3.13757 3.12409 -0.01871 -3.14140 -0.00949 0.01424 -3.13704 -3.06566 -0.97686 1.12349 -0.95832 1.13048 -3.05236 1.06245 -3.13193 -1.03158 -3.13289 0.00985 0.00983 -3.13061 -0.00098 3.13678 -3.13286 0.00490 -3.13892 0.00436 0.00151 -3.13839 3.13463 -0.00867 -0.00312 3.13677 0.00001 0.00002 0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 -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 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 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0.00025 0.00025 0.00027 -0.00011 -0.00004 0.00033 0.00043 0.00042 0.00025 0.00035 0.00034 -0.00000 0.00009 0.00007 0.00016 0.00007 -0.00002 0.00004 -0.00005 -0.00007 0.00002 -0.00014 -0.00023 -0.00021 -0.00018 -0.00026 -0.00025 -0.00009 -0.00018 -0.00017 0.00000 0.00002 -0.00003 -0.00001 -0.00010 -0.00009 -0.00024 -0.00024 -0.00024 -0.00022 -0.00022 -0.00022 -0.00022 -0.00022 -0.00022 0.00086 0.00084 0.00089 0.00093 0.00090 0.00096 0.00093 0.00090 0.00096 0.00126 0.00126 0.00127 0.00126 0.00126 0.00128 0.00121 0.00120 0.00122 -0.00010 -0.00006 -0.00011 -0.00008 0.00006 0.00005 0.00007 0.00007 0.00075 0.00076 0.00078 0.00071 0.00071 0.00074 0.00069 0.00070 0.00072 0.00006 0.00004 0.00003 0.00000 -0.00002 -0.00003 -0.00001 -0.00003 0.00000 0.00002 0.00003 0.00005 -0.00001 -0.00003 0.00001 -0.00001 0.00009 0.00011 0.00007 0.00001 -0.00008 0.00002 -0.00000 0.00001 -0.00002 -0.00003 -0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00004 0.00001 0.00001 0.00000 0.00001 0.00001 0.00004 0.00002 0.00001 -0.00000 0.00002 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00002 -0.00000 0.00001 0.00000 0.00001 0.00007 0.00001 -0.00001 -0.00001 -0.00001 -0.00003 -0.00000 -0.00009 0.00000 0.00003 0.00004 0.00001 0.00005 -0.00008 0.00000 0.00009 -0.00004 -0.00003 0.00004 -0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00016 -0.00007 -0.00001 -0.00002 -0.00005 -0.00001 0.00000 0.00004 -0.00003 0.00006 -0.00005 -0.00002 0.00006 -0.00001 -0.00005 0.00005 -0.00007 0.00004 0.00002 -0.00004 -0.00000 0.00001 -0.00006 0.00005 0.00002 -0.00002 -0.00000 -0.00001 0.00003 -0.00002 -0.00000 -0.00001 0.00001 -0.00005 0.00003 0.00001 -0.00001 0.00001 0.00001 0.00003 0.00001 -0.00004 -0.00001 -0.00002 0.00004 0.00003 -0.00000 -0.00002 0.00001 0.00000 -0.00004 0.00014 0.00024 0.00016 -0.00017 -0.00008 -0.00014 0.00025 0.00025 0.00027 -0.00011 -0.00004 0.00033 0.00043 0.00042 0.00025 0.00035 0.00034 -0.00000 0.00009 0.00007 0.00016 0.00007 -0.00002 0.00004 -0.00005 -0.00007 0.00002 -0.00014 -0.00023 -0.00021 -0.00018 -0.00026 -0.00025 -0.00009 -0.00018 -0.00017 0.00000 0.00002 -0.00003 -0.00001 -0.00010 -0.00009 -0.00024 -0.00024 -0.00024 -0.00022 -0.00022 -0.00022 -0.00022 -0.00022 -0.00022 0.00086 0.00084 0.00089 0.00093 0.00090 0.00096 0.00093 0.00090 0.00096 0.00126 0.00126 0.00127 0.00126 0.00126 0.00128 0.00121 0.00120 0.00122 -0.00010 -0.00006 -0.00011 -0.00008 0.00006 0.00005 0.00007 0.00007 0.00075 0.00076 0.00078 0.00071 0.00071 0.00074 0.00069 0.00070 0.00072 0.00006 0.00004 0.00003 0.00000 -0.00002 -0.00003 -0.00001 -0.00003 0.00000 0.00002 0.00003 0.00005 -0.00001 -0.00003 0.00001 -0.00001 3.33931 3.32953 2.68189 2.74365 2.68675 2.72650 2.57678 2.74381 2.54107 2.49574 2.50693 2.57631 2.91796 2.90061 2.87690 2.88720 2.05882 2.05813 2.06613 2.90221 2.06968 2.06866 2.05614 2.05531 2.64735 2.64289 2.89507 2.06879 2.07089 2.63237 2.62694 2.04234 2.06720 2.06938 2.06653 2.62280 2.04325 2.62387 2.04486 2.03627 2.03863 1.89882 1.89693 2.13082 1.91029 2.23161 1.79088 1.79120 1.85951 1.90361 1.95698 1.90960 1.91190 1.92093 1.76310 1.93696 1.84740 2.00479 1.94932 1.94759 1.79696 1.88195 1.91885 1.98988 1.95185 1.91888 1.99036 1.87935 1.89419 1.91083 1.91627 1.86870 1.94349 1.89175 1.89441 1.90386 1.92467 1.90503 2.15680 2.08231 2.04398 1.99021 1.88390 1.91491 1.90390 1.91409 1.85145 2.13746 2.01719 2.12853 2.13447 2.07191 2.07677 1.93489 1.93490 1.95490 1.88131 1.87491 1.87990 2.07122 2.10168 2.11029 2.06855 2.10461 2.11001 1.92728 2.14289 2.21290 2.07484 2.08888 2.11946 2.00497 2.12478 2.15338 0.26643 2.32596 -1.82506 -0.53179 1.60171 -2.56559 0.13751 -1.91807 2.25794 -0.45964 -2.56867 1.62261 3.01107 0.01320 -1.61289 0.48140 2.54844 1.35680 -2.83210 -0.76505 -0.01788 3.13869 -3.00516 0.15141 -0.00463 3.12618 0.01391 3.13979 -0.00560 -3.13622 -1.03001 -3.11713 1.07414 0.99774 -1.08937 3.10189 3.09941 1.01230 -1.07962 -0.87029 2.28631 -2.93093 0.22568 1.25198 -1.87461 0.58901 2.62256 -1.47020 -1.49649 0.53707 2.72749 2.54619 -1.70343 0.48699 2.99355 0.86950 -1.14772 -1.30369 2.85544 0.83822 0.93767 -1.18638 3.07959 -1.16117 3.00360 0.99351 0.94541 -1.17300 3.10009 2.99220 0.87379 -1.13630 -0.00291 3.13751 3.12398 -0.01879 -3.14134 -0.00943 0.01430 -3.13698 -3.06491 -0.97610 1.12427 -0.95762 1.13119 -3.05162 1.06315 -3.13123 -1.03086 -3.13283 0.00989 0.00986 -3.13061 -0.00100 3.13674 -3.13288 0.00486 -3.13892 0.00438 0.00154 -3.13834 3.13462 -0.00870 -0.00311 3.13676 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000004 0.006915 0.001038 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.713116e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2156.1009566468 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 -0.0483538428 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 5.380636 0.000000 3.046829 6.779344 0.000000 4.593724 6.674652 2.276962 0.000000 4.517264 8.220988 2.862507 2.853010 0.000000 5.794068 8.966601 3.891800 3.129533 1.363571 0.000000 6.090799 10.284058 4.084971 4.394847 2.193879 2.262232 0.000000 3.205282 6.096518 1.419157 1.421808 2.474919 3.323158 4.294125 0.000000 4.345105 7.426876 1.451871 2.320403 3.667002 4.347730 4.429092 2.334420 0.000000 5.211842 7.733094 2.295706 1.442790 3.264523 3.481582 4.094381 2.327519 1.522394 0.000000 4.601931 6.816268 2.455809 3.130443 5.045992 5.732619 5.955742 3.160766 1.527848 2.570557 0.000000 3.435722 6.795451 2.414647 2.421784 1.451959 2.463915 3.600947 1.544117 3.533789 3.330122 4.613738 0.000000 2.782570 4.562334 2.451723 2.416093 3.815747 4.642840 5.775368 1.534931 3.312142 3.495214 3.492677 2.523147 0.000000 6.102118 7.938800 3.835618 4.177076 6.189030 6.683534 6.757987 4.541648 2.569842 3.264776 1.535806 5.960765 4.938538 0.000000 1.767042 4.012075 3.033407 3.738160 4.583601 5.622441 6.487706 2.587801 4.104642 4.655619 4.111130 3.235213 1.400910 5.609832 0.000000 4.050303 4.015959 3.592180 2.713105 4.719999 5.245265 6.708803 2.532493 4.071701 3.911687 3.981196 3.493850 1.398536 5.207210 2.388384 0.000000 6.681387 9.180996 4.422065 5.218383 6.705727 7.250810 6.838432 5.439349 3.176889 4.082544 2.573280 6.701152 6.031729 1.531993 6.558847 6.523265 0.000000 2.681126 2.718923 4.362075 4.844885 5.903392 6.874263 7.863785 3.870032 5.289759 5.820324 5.000317 4.502321 2.443041 6.396565 1.392983 2.776331 7.434665 0.000000 4.545248 2.730403 4.773231 4.094323 6.008708 6.561922 8.047191 3.832095 5.264956 5.235946 4.895521 4.691742 2.442476 6.044851 2.780714 1.390110 7.405732 2.421641 0.000000 4.771255 9.108216 3.033272 3.716145 1.344690 2.211056 1.326621 3.257135 3.727610 3.658125 5.201126 2.512574 4.660033 6.234926 5.240037 5.726550 6.440362 6.617184 7.011768 0.000000 3.983453 1.761849 5.062057 4.964985 6.492948 7.259736 8.535918 4.334724 5.761025 6.040779 5.323326 5.084909 2.800533 6.574207 2.392096 2.388212 7.805674 1.387922 1.388507 7.374232 0.000000 6.545832 10.137776 4.439832 4.027509 2.095210 1.320704 1.363330 4.244748 4.704119 3.934333 6.192659 3.491461 5.690782 6.971541 6.608622 6.388678 7.284759 7.926891 7.738992 2.099888 8.404020 0.000000 4.832676 8.396693 2.039315 3.227229 3.929546 4.610654 4.145650 3.183462 1.089474 2.174998 2.178598 4.110128 4.277613 2.798910 4.926457 5.137601 2.840362 6.151324 6.324851 3.609850 6.741813 4.666590 0.000000 6.066949 7.960631 3.242565 2.056700 4.264490 4.275418 4.988383 3.196371 2.203014 1.089112 2.709809 4.291993 4.096873 2.952472 5.315762 4.190535 3.932686 6.338072 5.416061 4.693947 6.359400 4.697003 2.808745 0.000000 5.710337 8.651410 2.763714 2.086431 2.856004 2.843170 3.208719 2.858538 2.179712 1.093353 3.484239 3.397019 4.249377 4.046064 5.372203 4.767148 4.573567 6.623692 6.135453 3.067603 6.926557 3.014908 2.382377 1.787154 0.000000 4.104260 6.643498 2.601125 3.883388 5.429596 6.310395 6.341596 3.527597 2.133159 3.466185 1.095223 4.897101 3.656295 2.163391 3.890195 4.341434 2.775718 4.705910 5.093686 5.459677 5.232605 6.754404 2.537322 3.765991 4.291734 0.000000 4.539308 5.927055 2.738807 2.825594 5.158706 5.780822 6.395960 2.950898 2.143756 2.719324 1.094684 4.492749 2.903861 2.166993 3.641678 3.085064 3.503036 4.366705 3.911660 5.577984 4.462421 6.444943 3.063552 2.728920 3.780483 1.761160 0.000000 4.066838 6.595760 3.346674 2.684359 2.070926 2.575574 4.242973 2.160226 4.338724 3.863429 5.303640 1.088063 2.729879 6.619963 3.535698 3.333102 7.505811 4.601651 4.442457 3.338930 4.961229 3.815359 5.022847 4.678555 3.954310 5.673340 4.993307 0.000000 2.731945 6.702800 2.687692 3.361897 2.072566 3.276326 3.979664 2.175161 4.041344 4.176558 5.031425 1.087619 2.778890 6.466472 2.991396 3.948823 7.102759 4.235059 4.964800 2.737243 5.062040 4.142362 4.514955 5.179977 4.263833 5.084423 4.970670 1.772922 0.000000 6.489553 7.661637 4.596191 4.864471 7.075616 7.593224 7.795196 5.193639 3.483788 4.155624 2.143163 6.688065 5.298153 1.094755 5.860683 5.391122 2.154583 6.430451 6.003800 7.204184 6.480244 7.973143 3.821308 3.746585 5.029337 2.516040 2.408565 7.279951 7.154706 0.000000 6.716817 8.328738 4.174124 3.961484 6.133842 6.405703 6.639158 4.657301 2.797518 2.949490 2.166819 6.024148 5.182801 1.095871 6.074621 5.278073 2.162921 6.895729 6.198154 6.273394 6.931868 6.673744 3.080973 2.316284 3.667842 3.068411 2.532618 6.578290 6.687530 1.750439 0.000000 4.918472 4.864797 3.836475 2.297853 4.649179 4.905239 6.534946 2.697564 4.040937 3.501785 4.056544 3.644757 2.139216 5.089333 3.369216 1.080760 6.462761 3.857075 2.134650 5.723048 3.365855 6.040580 5.112474 3.597163 4.324242 4.661865 3.156111 3.377330 4.347702 5.331518 4.934711 0.000000 7.751489 9.958159 5.480612 6.077677 7.667252 8.110018 7.686948 6.433080 4.177271 4.893348 3.515495 7.710491 6.999975 2.176522 7.564397 7.372147 1.093915 8.376833 8.204327 7.398377 8.656633 8.086428 3.839274 4.557158 5.341728 3.765579 4.321058 8.477097 8.159781 2.468885 2.515761 7.235131 0.000000 6.356394 9.047124 4.518728 5.710259 7.012490 7.728514 7.195672 5.669461 3.526109 4.711313 2.810132 6.909382 6.131898 2.177370 6.425935 6.749401 1.095066 7.239396 7.535086 6.668346 7.740748 7.783690 3.149751 4.733436 5.230599 2.565424 3.770198 7.779107 7.150693 2.532360 3.077605 6.859453 1.768578 0.000000 6.683784 9.683759 4.179079 5.025076 6.138861 6.629469 5.989606 5.262802 2.929421 3.744787 2.890595 6.352397 6.110613 2.190553 6.706893 6.723898 1.093560 7.735687 7.752652 5.729996 8.192361 6.503961 2.282149 3.734439 3.989247 3.182320 3.903878 7.204831 6.774084 3.078416 2.521449 6.610342 1.763227 1.767370 0.000000 2.783105 2.861178 5.054688 5.822158 6.624180 7.686292 8.515180 4.739201 6.046257 6.726783 5.719240 5.249381 3.419182 7.101345 2.152795 3.857570 8.022044 1.081246 3.402602 7.224273 2.153412 8.691053 6.813241 7.288345 7.499427 5.250670 5.190329 5.408131 4.794861 7.090866 7.704576 4.938316 8.969747 7.694220 8.346037 0.000000 5.627114 2.880278 5.677214 4.690300 6.790843 7.185981 8.814889 4.685181 6.009179 5.813506 5.557682 5.536589 3.419460 6.533400 3.862803 2.152696 7.976147 3.403202 1.082097 7.858000 2.154489 8.385765 7.091103 5.822398 6.723108 5.859517 4.502095 5.166773 5.908723 6.394322 6.570434 2.464544 8.683904 8.184360 8.375602 4.298627 0.000000 4.199136 8.978548 2.858953 4.174628 2.130306 3.237016 2.152516 3.420334 3.715635 4.068438 5.080294 2.833628 4.675907 6.176918 4.992868 5.902345 6.251938 6.361915 7.105982 1.077546 7.281264 3.156522 3.482439 5.136567 3.657655 5.123278 5.555331 3.811410 2.696293 7.110516 6.398861 6.073084 7.257199 6.305580 5.578906 6.840126 8.036685 0.000000 7.612621 11.012621 5.411460 4.760102 3.135611 2.099322 2.154273 5.180178 5.507965 4.579005 6.967869 4.480126 6.610238 7.596321 7.602404 7.183700 7.879715 8.897785 8.534696 3.141394 9.291906 1.078796 5.430825 5.171826 3.585889 7.611355 7.214538 4.669824 5.178260 8.607158 7.175603 6.717615 8.589106 8.469667 7.056312 9.696713 9.099629 4.169432 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:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3322798 0.1553080 0.1300321 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= 2.54D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 7.68D-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= 615 614 614 614 615 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.26295706173 -1817.26295706 1 1.811338255917e+03 -8.587922572503e+03 2.803262100504e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245932240 LenY= 4245542240 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. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 12057 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 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= 2.56D+02 6.78D+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= 4.33D+01 9.88D-01. 117 vectors produced by pass 2 Test12= 4.54D-14 1.00D-09 XBig12= 3.47D-01 5.97D-02. 117 vectors produced by pass 3 Test12= 4.54D-14 1.00D-09 XBig12= 1.80D-03 3.36D-03. 117 vectors produced by pass 4 Test12= 4.54D-14 1.00D-09 XBig12= 6.30D-06 2.90D-04. 105 vectors produced by pass 5 Test12= 4.54D-14 1.00D-09 XBig12= 1.45D-08 1.28D-05. 49 vectors produced by pass 6 Test12= 4.54D-14 1.00D-09 XBig12= 2.16D-11 3.70D-07. 3 vectors produced by pass 7 Test12= 4.54D-14 1.00D-09 XBig12= 2.45D-14 1.01D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 742 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 314.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 380.316 0.346 240.094 7.612 -7.505 322.500 389.448 1.816 243.984 9.929 -8.798 355.969 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT101643S Thu Sep 9 00:19:04 2021 -7.02757165e-01 1.22992099e+00 -2.61249610e-01 3.80316084e+02 3.45511756e-01 2.40094342e+02 7.61184743e+00 -7.50527484e+00 3.22500302e+02 -13.9858 -1.6060 -0.0009 0.0006 0.0010 4.3432 25.0861 29.5828 37.1212 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 24.8317 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0.000006354 -0.000003648 -0.000007064 0.000009418 0.000003133 0.000007698 -0.000002541 0.000002941 -0.000001106 -0.000011417 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 9-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C15H17Cl2N3O2)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RR/water/CONF80 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction propiconazole_RR CONF80 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 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 2156.1009566468 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 -0.0483538428 PCM SMD-Coulomb. 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6.492948 7.259736 8.535918 4.334724 5.761025 6.040779 5.323326 5.084909 2.800533 6.574207 2.392096 2.388212 7.805674 1.387922 1.388507 7.374232 0.000000 6.545832 10.137776 4.439832 4.027509 2.095210 1.320704 1.363330 4.244748 4.704119 3.934333 6.192659 3.491461 5.690782 6.971541 6.608622 6.388678 7.284759 7.926891 7.738992 2.099888 8.404020 0.000000 4.832676 8.396693 2.039315 3.227229 3.929546 4.610654 4.145650 3.183462 1.089474 2.174998 2.178598 4.110128 4.277613 2.798910 4.926457 5.137601 2.840362 6.151324 6.324851 3.609850 6.741813 4.666590 0.000000 6.066949 7.960631 3.242565 2.056700 4.264490 4.275418 4.988383 3.196371 2.203014 1.089112 2.709809 4.291993 4.096873 2.952472 5.315762 4.190535 3.932686 6.338072 5.416061 4.693947 6.359400 4.697003 2.808745 0.000000 5.710337 8.651410 2.763714 2.086431 2.856004 2.843170 3.208719 2.858538 2.179712 1.093353 3.484239 3.397019 4.249377 4.046064 5.372203 4.767148 4.573567 6.623692 6.135453 3.067603 6.926557 3.014908 2.382377 1.787154 0.000000 4.104260 6.643498 2.601125 3.883388 5.429596 6.310395 6.341596 3.527597 2.133159 3.466185 1.095223 4.897101 3.656295 2.163391 3.890195 4.341434 2.775718 4.705910 5.093686 5.459677 5.232605 6.754404 2.537322 3.765991 4.291734 0.000000 4.539308 5.927055 2.738807 2.825594 5.158706 5.780822 6.395960 2.950898 2.143756 2.719324 1.094684 4.492749 2.903861 2.166993 3.641678 3.085064 3.503036 4.366705 3.911660 5.577984 4.462421 6.444943 3.063552 2.728920 3.780483 1.761160 0.000000 4.066838 6.595760 3.346674 2.684359 2.070926 2.575574 4.242973 2.160226 4.338724 3.863429 5.303640 1.088063 2.729879 6.619963 3.535698 3.333102 7.505811 4.601651 4.442457 3.338930 4.961229 3.815359 5.022847 4.678555 3.954310 5.673340 4.993307 0.000000 2.731945 6.702800 2.687692 3.361897 2.072566 3.276326 3.979664 2.175161 4.041344 4.176558 5.031425 1.087619 2.778890 6.466472 2.991396 3.948823 7.102759 4.235059 4.964800 2.737243 5.062040 4.142362 4.514955 5.179977 4.263833 5.084423 4.970670 1.772922 0.000000 6.489553 7.661637 4.596191 4.864471 7.075616 7.593224 7.795196 5.193639 3.483788 4.155624 2.143163 6.688065 5.298153 1.094755 5.860683 5.391122 2.154583 6.430451 6.003800 7.204184 6.480244 7.973143 3.821308 3.746585 5.029337 2.516040 2.408565 7.279951 7.154706 0.000000 6.716817 8.328738 4.174124 3.961484 6.133842 6.405703 6.639158 4.657301 2.797518 2.949490 2.166819 6.024148 5.182801 1.095871 6.074621 5.278073 2.162921 6.895729 6.198154 6.273394 6.931868 6.673744 3.080973 2.316284 3.667842 3.068411 2.532618 6.578290 6.687530 1.750439 0.000000 4.918472 4.864797 3.836475 2.297853 4.649179 4.905239 6.534946 2.697564 4.040937 3.501785 4.056544 3.644757 2.139216 5.089333 3.369216 1.080760 6.462761 3.857075 2.134650 5.723048 3.365855 6.040580 5.112474 3.597163 4.324242 4.661865 3.156111 3.377330 4.347702 5.331518 4.934711 0.000000 7.751489 9.958159 5.480612 6.077677 7.667252 8.110018 7.686948 6.433080 4.177271 4.893348 3.515495 7.710491 6.999975 2.176522 7.564397 7.372147 1.093915 8.376833 8.204327 7.398377 8.656633 8.086428 3.839274 4.557158 5.341728 3.765579 4.321058 8.477097 8.159781 2.468885 2.515761 7.235131 0.000000 6.356394 9.047124 4.518728 5.710259 7.012490 7.728514 7.195672 5.669461 3.526109 4.711313 2.810132 6.909382 6.131898 2.177370 6.425935 6.749401 1.095066 7.239396 7.535086 6.668346 7.740748 7.783690 3.149751 4.733436 5.230599 2.565424 3.770198 7.779107 7.150693 2.532360 3.077605 6.859453 1.768578 0.000000 6.683784 9.683759 4.179079 5.025076 6.138861 6.629469 5.989606 5.262802 2.929421 3.744787 2.890595 6.352397 6.110613 2.190553 6.706893 6.723898 1.093560 7.735687 7.752652 5.729996 8.192361 6.503961 2.282149 3.734439 3.989247 3.182320 3.903878 7.204831 6.774084 3.078416 2.521449 6.610342 1.763227 1.767370 0.000000 2.783105 2.861178 5.054688 5.822158 6.624180 7.686292 8.515180 4.739201 6.046257 6.726783 5.719240 5.249381 3.419182 7.101345 2.152795 3.857570 8.022044 1.081246 3.402602 7.224273 2.153412 8.691053 6.813241 7.288345 7.499427 5.250670 5.190329 5.408131 4.794861 7.090866 7.704576 4.938316 8.969747 7.694220 8.346037 0.000000 5.627114 2.880278 5.677214 4.690300 6.790843 7.185981 8.814889 4.685181 6.009179 5.813506 5.557682 5.536589 3.419460 6.533400 3.862803 2.152696 7.976147 3.403202 1.082097 7.858000 2.154489 8.385765 7.091103 5.822398 6.723108 5.859517 4.502095 5.166773 5.908723 6.394322 6.570434 2.464544 8.683904 8.184360 8.375602 4.298627 0.000000 4.199136 8.978548 2.858953 4.174628 2.130306 3.237016 2.152516 3.420334 3.715635 4.068438 5.080294 2.833628 4.675907 6.176918 4.992868 5.902345 6.251938 6.361915 7.105982 1.077546 7.281264 3.156522 3.482439 5.136567 3.657655 5.123278 5.555331 3.811410 2.696293 7.110516 6.398861 6.073084 7.257199 6.305580 5.578906 6.840126 8.036685 0.000000 7.612621 11.012621 5.411460 4.760102 3.135611 2.099322 2.154273 5.180178 5.507965 4.579005 6.967869 4.480126 6.610238 7.596321 7.602404 7.183700 7.879715 8.897785 8.534696 3.141394 9.291906 1.078796 5.430825 5.171826 3.585889 7.611355 7.214538 4.669824 5.178260 8.607158 7.175603 6.717615 8.589106 8.469667 7.056312 9.696713 9.099629 4.169432 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:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3322798 0.1553080 0.1300321 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= 2.54D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 7.68D-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= 615 614 614 614 615 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.26295706168 -1817.26295706 1 1.811338259251e+03 -8.587922575923e+03 2.803262100591e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245932240 LenY= 4245542240 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. PT1153.500S Thu Sep 9 00:19:59 2021 GINC-BELVIS1 PAULAPLA 09-Sep-2021 0 Wavefunction propiconazole_RR CONF80 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1817.2629571 RMSD=4.941e-09 Dipole=-1.0752175,-0.7869708,-0.5471818 Quadrupole=7.6516937,-13.9990638,6.3473701,-6.1010698,4.1471517,-3.4627756 PG=C01 [X(C15H17Cl2N3O2)] 0 0.5282881796 -1.2039875959 2.4709850946 0 0.9127012073 -5.4155984 -0.8555448188 0 -0.6757292579 0.9828888873 0.7242507971 0 0.0438746012 1.1775265932 -1.4272236064 0 1.6140045101 2.6746040286 0.4256440116 0 1.9952548346 3.4818866396 -0.605020806 0 1.0039753825 4.6941639546 1.0275972968 0 0.3705221564 0.6170320671 -0.1620415976 0 -1.8082253784 1.4484808293 -0.0558805594 0 -1.1028033152 2.0387657843 -1.2689868627 0 -2.7677417916 0.3007302415 -0.3662275632 0 1.6960323831 1.2273340418 0.3427856056 0 0.509162493 -0.905788043 -0.2954937272 0 -4.0897471734 0.7469344372 -1.0080237285 0 0.5832435908 -1.7758815409 0.799950614 0 0.584919197 -1.477263675 -1.569691705 0 -4.982262226 1.5803364598 -0.0828965802 0 0.7041392767 -3.1543212815 0.6396703711 0 0.7109053248 -2.8481562775 -1.7625290131 0 1.0165004049 3.4142942805 1.3764535348 0 0.7638875096 -3.6725368141 -0.6464904614 0 1.6109215122 4.6763831908 -0.1930452371 0 -2.2872748832 2.219828936 0.5461884263 0 -1.6856431137 1.9901775528 -2.1877368004 0 -0.7754397079 3.0663006082 -1.0889146622 0 -2.9759701744 -0.222088636 0.5733546296 0 -2.2579775634 -0.410750353 -1.0236984063 0 2.4937436239 0.9678943349 -0.350200065 0 1.9390858255 0.8376577239 1.3286824508 0 -4.6344034676 -0.1509060793 -1.3174097905 0 -3.8838691546 1.3085678407 -1.9262366931 0 0.5347313129 -0.829267478 -2.4331875294 0 -5.9392866149 1.8044863048 -0.5630132826 0 -5.1924394618 1.0404944263 0.8463855003 0 -4.5184885396 2.534035027 0.1840222697 0 0.7490846279 -3.8039209477 1.5028583564 0 0.7626721237 -3.2612070223 -2.7613494097 0 0.6284242433 2.9899530374 2.2877370259 0 1.780877925 5.5625174645 -0.7843839351 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=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RR/water/CONF80 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum propiconazole_RR CONF80 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 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 2156.1009566468 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 -0.0483538428 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.380636 0.000000 3.046829 6.779344 0.000000 4.593724 6.674652 2.276962 0.000000 4.517264 8.220988 2.862507 2.853010 0.000000 5.794068 8.966601 3.891800 3.129533 1.363571 0.000000 6.090799 10.284058 4.084971 4.394847 2.193879 2.262232 0.000000 3.205282 6.096518 1.419157 1.421808 2.474919 3.323158 4.294125 0.000000 4.345105 7.426876 1.451871 2.320403 3.667002 4.347730 4.429092 2.334420 0.000000 5.211842 7.733094 2.295706 1.442790 3.264523 3.481582 4.094381 2.327519 1.522394 0.000000 4.601931 6.816268 2.455809 3.130443 5.045992 5.732619 5.955742 3.160766 1.527848 2.570557 0.000000 3.435722 6.795451 2.414647 2.421784 1.451959 2.463915 3.600947 1.544117 3.533789 3.330122 4.613738 0.000000 2.782570 4.562334 2.451723 2.416093 3.815747 4.642840 5.775368 1.534931 3.312142 3.495214 3.492677 2.523147 0.000000 6.102118 7.938800 3.835618 4.177076 6.189030 6.683534 6.757987 4.541648 2.569842 3.264776 1.535806 5.960765 4.938538 0.000000 1.767042 4.012075 3.033407 3.738160 4.583601 5.622441 6.487706 2.587801 4.104642 4.655619 4.111130 3.235213 1.400910 5.609832 0.000000 4.050303 4.015959 3.592180 2.713105 4.719999 5.245265 6.708803 2.532493 4.071701 3.911687 3.981196 3.493850 1.398536 5.207210 2.388384 0.000000 6.681387 9.180996 4.422065 5.218383 6.705727 7.250810 6.838432 5.439349 3.176889 4.082544 2.573280 6.701152 6.031729 1.531993 6.558847 6.523265 0.000000 2.681126 2.718923 4.362075 4.844885 5.903392 6.874263 7.863785 3.870032 5.289759 5.820324 5.000317 4.502321 2.443041 6.396565 1.392983 2.776331 7.434665 0.000000 4.545248 2.730403 4.773231 4.094323 6.008708 6.561922 8.047191 3.832095 5.264956 5.235946 4.895521 4.691742 2.442476 6.044851 2.780714 1.390110 7.405732 2.421641 0.000000 4.771255 9.108216 3.033272 3.716145 1.344690 2.211056 1.326621 3.257135 3.727610 3.658125 5.201126 2.512574 4.660033 6.234926 5.240037 5.726550 6.440362 6.617184 7.011768 0.000000 3.983453 1.761849 5.062057 4.964985 6.492948 7.259736 8.535918 4.334724 5.761025 6.040779 5.323326 5.084909 2.800533 6.574207 2.392096 2.388212 7.805674 1.387922 1.388507 7.374232 0.000000 6.545832 10.137776 4.439832 4.027509 2.095210 1.320704 1.363330 4.244748 4.704119 3.934333 6.192659 3.491461 5.690782 6.971541 6.608622 6.388678 7.284759 7.926891 7.738992 2.099888 8.404020 0.000000 4.832676 8.396693 2.039315 3.227229 3.929546 4.610654 4.145650 3.183462 1.089474 2.174998 2.178598 4.110128 4.277613 2.798910 4.926457 5.137601 2.840362 6.151324 6.324851 3.609850 6.741813 4.666590 0.000000 6.066949 7.960631 3.242565 2.056700 4.264490 4.275418 4.988383 3.196371 2.203014 1.089112 2.709809 4.291993 4.096873 2.952472 5.315762 4.190535 3.932686 6.338072 5.416061 4.693947 6.359400 4.697003 2.808745 0.000000 5.710337 8.651410 2.763714 2.086431 2.856004 2.843170 3.208719 2.858538 2.179712 1.093353 3.484239 3.397019 4.249377 4.046064 5.372203 4.767148 4.573567 6.623692 6.135453 3.067603 6.926557 3.014908 2.382377 1.787154 0.000000 4.104260 6.643498 2.601125 3.883388 5.429596 6.310395 6.341596 3.527597 2.133159 3.466185 1.095223 4.897101 3.656295 2.163391 3.890195 4.341434 2.775718 4.705910 5.093686 5.459677 5.232605 6.754404 2.537322 3.765991 4.291734 0.000000 4.539308 5.927055 2.738807 2.825594 5.158706 5.780822 6.395960 2.950898 2.143756 2.719324 1.094684 4.492749 2.903861 2.166993 3.641678 3.085064 3.503036 4.366705 3.911660 5.577984 4.462421 6.444943 3.063552 2.728920 3.780483 1.761160 0.000000 4.066838 6.595760 3.346674 2.684359 2.070926 2.575574 4.242973 2.160226 4.338724 3.863429 5.303640 1.088063 2.729879 6.619963 3.535698 3.333102 7.505811 4.601651 4.442457 3.338930 4.961229 3.815359 5.022847 4.678555 3.954310 5.673340 4.993307 0.000000 2.731945 6.702800 2.687692 3.361897 2.072566 3.276326 3.979664 2.175161 4.041344 4.176558 5.031425 1.087619 2.778890 6.466472 2.991396 3.948823 7.102759 4.235059 4.964800 2.737243 5.062040 4.142362 4.514955 5.179977 4.263833 5.084423 4.970670 1.772922 0.000000 6.489553 7.661637 4.596191 4.864471 7.075616 7.593224 7.795196 5.193639 3.483788 4.155624 2.143163 6.688065 5.298153 1.094755 5.860683 5.391122 2.154583 6.430451 6.003800 7.204184 6.480244 7.973143 3.821308 3.746585 5.029337 2.516040 2.408565 7.279951 7.154706 0.000000 6.716817 8.328738 4.174124 3.961484 6.133842 6.405703 6.639158 4.657301 2.797518 2.949490 2.166819 6.024148 5.182801 1.095871 6.074621 5.278073 2.162921 6.895729 6.198154 6.273394 6.931868 6.673744 3.080973 2.316284 3.667842 3.068411 2.532618 6.578290 6.687530 1.750439 0.000000 4.918472 4.864797 3.836475 2.297853 4.649179 4.905239 6.534946 2.697564 4.040937 3.501785 4.056544 3.644757 2.139216 5.089333 3.369216 1.080760 6.462761 3.857075 2.134650 5.723048 3.365855 6.040580 5.112474 3.597163 4.324242 4.661865 3.156111 3.377330 4.347702 5.331518 4.934711 0.000000 7.751489 9.958159 5.480612 6.077677 7.667252 8.110018 7.686948 6.433080 4.177271 4.893348 3.515495 7.710491 6.999975 2.176522 7.564397 7.372147 1.093915 8.376833 8.204327 7.398377 8.656633 8.086428 3.839274 4.557158 5.341728 3.765579 4.321058 8.477097 8.159781 2.468885 2.515761 7.235131 0.000000 6.356394 9.047124 4.518728 5.710259 7.012490 7.728514 7.195672 5.669461 3.526109 4.711313 2.810132 6.909382 6.131898 2.177370 6.425935 6.749401 1.095066 7.239396 7.535086 6.668346 7.740748 7.783690 3.149751 4.733436 5.230599 2.565424 3.770198 7.779107 7.150693 2.532360 3.077605 6.859453 1.768578 0.000000 6.683784 9.683759 4.179079 5.025076 6.138861 6.629469 5.989606 5.262802 2.929421 3.744787 2.890595 6.352397 6.110613 2.190553 6.706893 6.723898 1.093560 7.735687 7.752652 5.729996 8.192361 6.503961 2.282149 3.734439 3.989247 3.182320 3.903878 7.204831 6.774084 3.078416 2.521449 6.610342 1.763227 1.767370 0.000000 2.783105 2.861178 5.054688 5.822158 6.624180 7.686292 8.515180 4.739201 6.046257 6.726783 5.719240 5.249381 3.419182 7.101345 2.152795 3.857570 8.022044 1.081246 3.402602 7.224273 2.153412 8.691053 6.813241 7.288345 7.499427 5.250670 5.190329 5.408131 4.794861 7.090866 7.704576 4.938316 8.969747 7.694220 8.346037 0.000000 5.627114 2.880278 5.677214 4.690300 6.790843 7.185981 8.814889 4.685181 6.009179 5.813506 5.557682 5.536589 3.419460 6.533400 3.862803 2.152696 7.976147 3.403202 1.082097 7.858000 2.154489 8.385765 7.091103 5.822398 6.723108 5.859517 4.502095 5.166773 5.908723 6.394322 6.570434 2.464544 8.683904 8.184360 8.375602 4.298627 0.000000 4.199136 8.978548 2.858953 4.174628 2.130306 3.237016 2.152516 3.420334 3.715635 4.068438 5.080294 2.833628 4.675907 6.176918 4.992868 5.902345 6.251938 6.361915 7.105982 1.077546 7.281264 3.156522 3.482439 5.136567 3.657655 5.123278 5.555331 3.811410 2.696293 7.110516 6.398861 6.073084 7.257199 6.305580 5.578906 6.840126 8.036685 0.000000 7.612621 11.012621 5.411460 4.760102 3.135611 2.099322 2.154273 5.180178 5.507965 4.579005 6.967869 4.480126 6.610238 7.596321 7.602404 7.183700 7.879715 8.897785 8.534696 3.141394 9.291906 1.078796 5.430825 5.171826 3.585889 7.611355 7.214538 4.669824 5.178260 8.607158 7.175603 6.717615 8.589106 8.469667 7.056312 9.696713 9.099629 4.169432 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:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3322798 0.1553080 0.1300321 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= 2.54D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 7.68D-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= 615 614 614 614 615 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.26295706168 -1817.26295706 1 1.811338259251e+03 -8.587922575923e+03 2.803262100591e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245932240 LenY= 4245542240 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 5.0089 247.53 0.0036 0.000 87 90 -0.18891 88 90 0.37302 88 91 0.12530 89 90 -0.17468 89 91 0.51901 -1817.07888440 2 Singlet-A 5.4667 226.80 0.1465 0.000 87 90 -0.30340 88 91 -0.21950 89 90 0.55196 89 91 0.17761 3 Singlet-A 5.5196 224.63 0.0184 0.000 86 90 -0.21547 87 90 0.44145 88 90 0.38928 88 91 -0.19925 89 90 0.23776 4 Singlet-A 5.6310 220.18 0.0373 0.000 86 91 -0.18750 87 91 0.51159 88 91 0.40197 89 90 0.13532 5 Singlet-A 5.7360 216.15 0.0015 0.000 89 92 0.53499 89 93 0.43203 6 Singlet-A 5.8530 211.83 0.0286 0.000 85 90 0.21074 86 90 0.59186 87 90 0.21685 87 91 0.17645 88 91 -0.11550 7 Singlet-A 5.9398 208.73 0.0881 0.000 85 91 0.14890 86 91 0.54784 87 90 -0.14522 87 91 0.20484 88 90 0.19462 89 91 -0.24717 8 Singlet-A 5.9994 206.66 0.0063 0.000 87 92 -0.18669 87 93 -0.18689 88 92 0.49433 88 93 0.38428 9 Singlet-A 6.0799 203.92 0.6987 0.000 85 90 0.22121 86 90 0.14110 86 91 -0.14314 87 90 -0.17603 87 91 -0.27752 87 92 -0.11136 88 90 0.28769 88 91 0.20645 89 90 0.14165 89 91 -0.26434 89 92 0.11672 89 93 -0.16650 10 Singlet-A 6.1133 202.81 0.2194 0.000 85 91 0.13677 86 91 0.29681 87 90 0.24611 87 91 -0.18700 88 90 -0.19567 88 91 0.33016 89 90 0.19163 89 91 0.17181 89 92 0.13351 89 93 -0.17618 PT42763.300S Thu Sep 9 00:50:34 2021 GINC-BELVIS1 PAULAPLA 09-Sep-2021 0 Electronic spectrum propiconazole_RR CONF80 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1817.2629571 RMSD=5.280e-09 PG=C01 [X(C15H17Cl2N3O2)] 0 0.5282881796 -1.2039875959 2.4709850946 0 0.9127012073 -5.4155984 -0.8555448188 0 -0.6757292579 0.9828888873 0.7242507971 0 0.0438746012 1.1775265932 -1.4272236064 0 1.6140045101 2.6746040286 0.4256440116 0 1.9952548346 3.4818866396 -0.605020806 0 1.0039753825 4.6941639546 1.0275972968 0 0.3705221564 0.6170320671 -0.1620415976 0 -1.8082253784 1.4484808293 -0.0558805594 0 -1.1028033152 2.0387657843 -1.2689868627 0 -2.7677417916 0.3007302415 -0.3662275632 0 1.6960323831 1.2273340418 0.3427856056 0 0.509162493 -0.905788043 -0.2954937272 0 -4.0897471734 0.7469344372 -1.0080237285 0 0.5832435908 -1.7758815409 0.799950614 0 0.584919197 -1.477263675 -1.569691705 0 -4.982262226 1.5803364598 -0.0828965802 0 0.7041392767 -3.1543212815 0.6396703711 0 0.7109053248 -2.8481562775 -1.7625290131 0 1.0165004049 3.4142942805 1.3764535348 0 0.7638875096 -3.6725368141 -0.6464904614 0 1.6109215122 4.6763831908 -0.1930452371 0 -2.2872748832 2.219828936 0.5461884263 0 -1.6856431137 1.9901775528 -2.1877368004 0 -0.7754397079 3.0663006082 -1.0889146622 0 -2.9759701744 -0.222088636 0.5733546296 0 -2.2579775634 -0.410750353 -1.0236984063 0 2.4937436239 0.9678943349 -0.350200065 0 1.9390858255 0.8376577239 1.3286824508 0 -4.6344034676 -0.1509060793 -1.3174097905 0 -3.8838691546 1.3085678407 -1.9262366931 0 0.5347313129 -0.829267478 -2.4331875294 0 -5.9392866149 1.8044863048 -0.5630132826 0 -5.1924394618 1.0404944263 0.8463855003 0 -4.5184885396 2.534035027 0.1840222697 0 0.7490846279 -3.8039209477 1.5028583564 0 0.7626721237 -3.2612070223 -2.7613494097 0 0.6284242433 2.9899530374 2.2877370259 0 1.780877925 5.5625174645 -0.7843839351 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=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RR/water/CONF80 #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point propiconazole_RR CONF80 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 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 2156.1009566468 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 -0.0483538428 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.380636 0.000000 3.046829 6.779344 0.000000 4.593724 6.674652 2.276962 0.000000 4.517264 8.220988 2.862507 2.853010 0.000000 5.794068 8.966601 3.891800 3.129533 1.363571 0.000000 6.090799 10.284058 4.084971 4.394847 2.193879 2.262232 0.000000 3.205282 6.096518 1.419157 1.421808 2.474919 3.323158 4.294125 0.000000 4.345105 7.426876 1.451871 2.320403 3.667002 4.347730 4.429092 2.334420 0.000000 5.211842 7.733094 2.295706 1.442790 3.264523 3.481582 4.094381 2.327519 1.522394 0.000000 4.601931 6.816268 2.455809 3.130443 5.045992 5.732619 5.955742 3.160766 1.527848 2.570557 0.000000 3.435722 6.795451 2.414647 2.421784 1.451959 2.463915 3.600947 1.544117 3.533789 3.330122 4.613738 0.000000 2.782570 4.562334 2.451723 2.416093 3.815747 4.642840 5.775368 1.534931 3.312142 3.495214 3.492677 2.523147 0.000000 6.102118 7.938800 3.835618 4.177076 6.189030 6.683534 6.757987 4.541648 2.569842 3.264776 1.535806 5.960765 4.938538 0.000000 1.767042 4.012075 3.033407 3.738160 4.583601 5.622441 6.487706 2.587801 4.104642 4.655619 4.111130 3.235213 1.400910 5.609832 0.000000 4.050303 4.015959 3.592180 2.713105 4.719999 5.245265 6.708803 2.532493 4.071701 3.911687 3.981196 3.493850 1.398536 5.207210 2.388384 0.000000 6.681387 9.180996 4.422065 5.218383 6.705727 7.250810 6.838432 5.439349 3.176889 4.082544 2.573280 6.701152 6.031729 1.531993 6.558847 6.523265 0.000000 2.681126 2.718923 4.362075 4.844885 5.903392 6.874263 7.863785 3.870032 5.289759 5.820324 5.000317 4.502321 2.443041 6.396565 1.392983 2.776331 7.434665 0.000000 4.545248 2.730403 4.773231 4.094323 6.008708 6.561922 8.047191 3.832095 5.264956 5.235946 4.895521 4.691742 2.442476 6.044851 2.780714 1.390110 7.405732 2.421641 0.000000 4.771255 9.108216 3.033272 3.716145 1.344690 2.211056 1.326621 3.257135 3.727610 3.658125 5.201126 2.512574 4.660033 6.234926 5.240037 5.726550 6.440362 6.617184 7.011768 0.000000 3.983453 1.761849 5.062057 4.964985 6.492948 7.259736 8.535918 4.334724 5.761025 6.040779 5.323326 5.084909 2.800533 6.574207 2.392096 2.388212 7.805674 1.387922 1.388507 7.374232 0.000000 6.545832 10.137776 4.439832 4.027509 2.095210 1.320704 1.363330 4.244748 4.704119 3.934333 6.192659 3.491461 5.690782 6.971541 6.608622 6.388678 7.284759 7.926891 7.738992 2.099888 8.404020 0.000000 4.832676 8.396693 2.039315 3.227229 3.929546 4.610654 4.145650 3.183462 1.089474 2.174998 2.178598 4.110128 4.277613 2.798910 4.926457 5.137601 2.840362 6.151324 6.324851 3.609850 6.741813 4.666590 0.000000 6.066949 7.960631 3.242565 2.056700 4.264490 4.275418 4.988383 3.196371 2.203014 1.089112 2.709809 4.291993 4.096873 2.952472 5.315762 4.190535 3.932686 6.338072 5.416061 4.693947 6.359400 4.697003 2.808745 0.000000 5.710337 8.651410 2.763714 2.086431 2.856004 2.843170 3.208719 2.858538 2.179712 1.093353 3.484239 3.397019 4.249377 4.046064 5.372203 4.767148 4.573567 6.623692 6.135453 3.067603 6.926557 3.014908 2.382377 1.787154 0.000000 4.104260 6.643498 2.601125 3.883388 5.429596 6.310395 6.341596 3.527597 2.133159 3.466185 1.095223 4.897101 3.656295 2.163391 3.890195 4.341434 2.775718 4.705910 5.093686 5.459677 5.232605 6.754404 2.537322 3.765991 4.291734 0.000000 4.539308 5.927055 2.738807 2.825594 5.158706 5.780822 6.395960 2.950898 2.143756 2.719324 1.094684 4.492749 2.903861 2.166993 3.641678 3.085064 3.503036 4.366705 3.911660 5.577984 4.462421 6.444943 3.063552 2.728920 3.780483 1.761160 0.000000 4.066838 6.595760 3.346674 2.684359 2.070926 2.575574 4.242973 2.160226 4.338724 3.863429 5.303640 1.088063 2.729879 6.619963 3.535698 3.333102 7.505811 4.601651 4.442457 3.338930 4.961229 3.815359 5.022847 4.678555 3.954310 5.673340 4.993307 0.000000 2.731945 6.702800 2.687692 3.361897 2.072566 3.276326 3.979664 2.175161 4.041344 4.176558 5.031425 1.087619 2.778890 6.466472 2.991396 3.948823 7.102759 4.235059 4.964800 2.737243 5.062040 4.142362 4.514955 5.179977 4.263833 5.084423 4.970670 1.772922 0.000000 6.489553 7.661637 4.596191 4.864471 7.075616 7.593224 7.795196 5.193639 3.483788 4.155624 2.143163 6.688065 5.298153 1.094755 5.860683 5.391122 2.154583 6.430451 6.003800 7.204184 6.480244 7.973143 3.821308 3.746585 5.029337 2.516040 2.408565 7.279951 7.154706 0.000000 6.716817 8.328738 4.174124 3.961484 6.133842 6.405703 6.639158 4.657301 2.797518 2.949490 2.166819 6.024148 5.182801 1.095871 6.074621 5.278073 2.162921 6.895729 6.198154 6.273394 6.931868 6.673744 3.080973 2.316284 3.667842 3.068411 2.532618 6.578290 6.687530 1.750439 0.000000 4.918472 4.864797 3.836475 2.297853 4.649179 4.905239 6.534946 2.697564 4.040937 3.501785 4.056544 3.644757 2.139216 5.089333 3.369216 1.080760 6.462761 3.857075 2.134650 5.723048 3.365855 6.040580 5.112474 3.597163 4.324242 4.661865 3.156111 3.377330 4.347702 5.331518 4.934711 0.000000 7.751489 9.958159 5.480612 6.077677 7.667252 8.110018 7.686948 6.433080 4.177271 4.893348 3.515495 7.710491 6.999975 2.176522 7.564397 7.372147 1.093915 8.376833 8.204327 7.398377 8.656633 8.086428 3.839274 4.557158 5.341728 3.765579 4.321058 8.477097 8.159781 2.468885 2.515761 7.235131 0.000000 6.356394 9.047124 4.518728 5.710259 7.012490 7.728514 7.195672 5.669461 3.526109 4.711313 2.810132 6.909382 6.131898 2.177370 6.425935 6.749401 1.095066 7.239396 7.535086 6.668346 7.740748 7.783690 3.149751 4.733436 5.230599 2.565424 3.770198 7.779107 7.150693 2.532360 3.077605 6.859453 1.768578 0.000000 6.683784 9.683759 4.179079 5.025076 6.138861 6.629469 5.989606 5.262802 2.929421 3.744787 2.890595 6.352397 6.110613 2.190553 6.706893 6.723898 1.093560 7.735687 7.752652 5.729996 8.192361 6.503961 2.282149 3.734439 3.989247 3.182320 3.903878 7.204831 6.774084 3.078416 2.521449 6.610342 1.763227 1.767370 0.000000 2.783105 2.861178 5.054688 5.822158 6.624180 7.686292 8.515180 4.739201 6.046257 6.726783 5.719240 5.249381 3.419182 7.101345 2.152795 3.857570 8.022044 1.081246 3.402602 7.224273 2.153412 8.691053 6.813241 7.288345 7.499427 5.250670 5.190329 5.408131 4.794861 7.090866 7.704576 4.938316 8.969747 7.694220 8.346037 0.000000 5.627114 2.880278 5.677214 4.690300 6.790843 7.185981 8.814889 4.685181 6.009179 5.813506 5.557682 5.536589 3.419460 6.533400 3.862803 2.152696 7.976147 3.403202 1.082097 7.858000 2.154489 8.385765 7.091103 5.822398 6.723108 5.859517 4.502095 5.166773 5.908723 6.394322 6.570434 2.464544 8.683904 8.184360 8.375602 4.298627 0.000000 4.199136 8.978548 2.858953 4.174628 2.130306 3.237016 2.152516 3.420334 3.715635 4.068438 5.080294 2.833628 4.675907 6.176918 4.992868 5.902345 6.251938 6.361915 7.105982 1.077546 7.281264 3.156522 3.482439 5.136567 3.657655 5.123278 5.555331 3.811410 2.696293 7.110516 6.398861 6.073084 7.257199 6.305580 5.578906 6.840126 8.036685 0.000000 7.612621 11.012621 5.411460 4.760102 3.135611 2.099322 2.154273 5.180178 5.507965 4.579005 6.967869 4.480126 6.610238 7.596321 7.602404 7.183700 7.879715 8.897785 8.534696 3.141394 9.291906 1.078796 5.430825 5.171826 3.585889 7.611355 7.214538 4.669824 5.178260 8.607158 7.175603 6.717615 8.589106 8.469667 7.056312 9.696713 9.099629 4.169432 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:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3322798 0.1553080 0.1300321 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= 4.91D-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= 1135 1134 1134 1135 1135 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.26750879138 -1817.33301801339 -0.065509222005 -1817.33293700994 0.000081003445 -1817.33348553035 -0.000548520412 -1817.33351930515 -0.000033774797 -1817.33352358028 -0.000004275131 -1817.33352404729 -0.000000467014 -1817.33352408220 -0.000000034910 -1817.33352408719 -0.000000004987 -1817.33352408738 -0.000000000186 -1817.33352408767 -0.000000000292 -1817.33352408733 0.000000000335 -1817.33352409 12 1.811021647194e+03 -8.588047410811e+03 2.803632980510e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4244007872 LenY= 4242663432 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. PT40580.600S Thu Sep 9 01:19:46 2021 GINC-BELVIS1 PAULAPLA 09-Sep-2021 0 Single Point propiconazole_RR CONF80 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1817.3335241 RMSD=5.834e-09 Dipole=-1.0425528,-0.7802277,-0.532589 Quadrupole=7.6717512,-14.1209197,6.4491685,-5.9042051,4.0006448,-3.360929 PG=C01 [X(C15H17Cl2N3O2)] 0 0.5282881796 -1.2039875959 2.4709850946 0 0.9127012073 -5.4155984 -0.8555448188 0 -0.6757292579 0.9828888873 0.7242507971 0 0.0438746012 1.1775265932 -1.4272236064 0 1.6140045101 2.6746040286 0.4256440116 0 1.9952548346 3.4818866396 -0.605020806 0 1.0039753825 4.6941639546 1.0275972968 0 0.3705221564 0.6170320671 -0.1620415976 0 -1.8082253784 1.4484808293 -0.0558805594 0 -1.1028033152 2.0387657843 -1.2689868627 0 -2.7677417916 0.3007302415 -0.3662275632 0 1.6960323831 1.2273340418 0.3427856056 0 0.509162493 -0.905788043 -0.2954937272 0 -4.0897471734 0.7469344372 -1.0080237285 0 0.5832435908 -1.7758815409 0.799950614 0 0.584919197 -1.477263675 -1.569691705 0 -4.982262226 1.5803364598 -0.0828965802 0 0.7041392767 -3.1543212815 0.6396703711 0 0.7109053248 -2.8481562775 -1.7625290131 0 1.0165004049 3.4142942805 1.3764535348 0 0.7638875096 -3.6725368141 -0.6464904614 0 1.6109215122 4.6763831908 -0.1930452371 0 -2.2872748832 2.219828936 0.5461884263 0 -1.6856431137 1.9901775528 -2.1877368004 0 -0.7754397079 3.0663006082 -1.0889146622 0 -2.9759701744 -0.222088636 0.5733546296 0 -2.2579775634 -0.410750353 -1.0236984063 0 2.4937436239 0.9678943349 -0.350200065 0 1.9390858255 0.8376577239 1.3286824508 0 -4.6344034676 -0.1509060793 -1.3174097905 0 -3.8838691546 1.3085678407 -1.9262366931 0 0.5347313129 -0.829267478 -2.4331875294 0 -5.9392866149 1.8044863048 -0.5630132826 0 -5.1924394618 1.0404944263 0.8463855003 0 -4.5184885396 2.534035027 0.1840222697 0 0.7490846279 -3.8039209477 1.5028583564 0 0.7626721237 -3.2612070223 -2.7613494097 0 0.6284242433 2.9899530374 2.2877370259 0 1.780877925 5.5625174645 -0.7843839351