Gaussian 16 GINC-BELVIS25 PAULAPLA Optimization triadimenol_RR CONF17 water EM64L-G16RevC.01 31-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 38 38 78 78 556 (5D, 7F) 6-311+G(d,p) 108 108 C1[X(C14H18ClN3O2)] C1[X(C14H18ClN3O2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 277.6216999999998 0 1 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;4;5;6;2;3;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nCl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.6594,-.3921,.4582;2.5472,-.7472,-1.7429;.0513,-.8651,-.7702;1.1336,1.0465,.0131;1.0673,1.7811,1.1309;1.3078,3.1024,-.6632;3.6118,-.8765,.4776;2.3535,-1.1009,-.395;1.0767,-.401,.0689;4.6867,-1.8464,-.0313;4.175,.5435,.3988;3.2997,-1.2322,1.9318;1.2767,1.8494,-1.0464;-1.2516,-.7043,-.4116;1.1822,3.0004,.6752;-2.1841,-1.1743,-1.3333;-1.6852,-.1321,.778;-3.5376,-1.0817,-1.0689;-3.0459,-.0391,1.042;-3.9633,-.5122,.1227;2.1138,-2.1717,-.3071;.8885,-.6592,1.113;4.3329,-2.88,-.0338;5.0303,-1.6051,-1.0399;5.5666,-1.8034,.6124;5.1545,.5717,.8804;3.5562,1.2776,.9137;4.3139,.8737,-.6312;2.8439,-2.2217,2.0181;2.6303,-.5123,2.4055;4.2179,-1.2464,2.5211;3.2212,-1.3227,-2.1184;1.3381,1.4988,-2.0624;1.1664,3.8537,1.3345;-1.8463,-1.6199,-2.2599;-1,.2541,1.519;-4.2514,-1.4524,-1.7916;-3.374,.4086,1.9699; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2615715/Gau-8802.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2615715/" chk=/home/paulapla/almacen/ADAMA/censo_results/triadimenol_RR/water/CONF17/opt- #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 triadimenol_RR CONF17 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 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -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 1 2 2 3 3 4 4 4 5 6 6 7 7 7 7 8 8 9 10 10 10 11 11 11 12 12 12 13 14 14 15 16 16 17 17 18 18 19 19 20 8 32 9 14 5 9 13 15 13 15 8 10 11 12 9 21 22 23 24 25 26 27 28 29 30 31 33 16 17 34 18 35 19 36 20 37 20 38 1.7331 1.4069 0.9625 1.4039 1.3609 1.3392 1.4497 1.337 1.3067 1.3106 1.3481 1.5476 1.5346 1.5296 1.5293 1.5282 1.1008 1.0919 1.0925 1.0925 1.0911 1.0919 1.0895 1.0905 1.0928 1.0912 1.0911 1.0766 1.3928 1.3894 1.0784 1.3822 1.0822 1.3893 1.0806 1.3876 1.0813 1.3822 1.0812 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 9 5 5 9 4 13 8 8 8 10 10 11 2 2 2 7 7 9 3 3 3 4 4 8 7 7 7 23 23 24 7 7 7 26 26 27 7 7 7 29 29 30 4 4 6 3 3 16 5 5 6 14 14 18 14 14 19 16 16 20 17 17 20 1 1 18 2 3 4 4 4 5 6 7 7 7 7 7 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 32 14 9 13 13 15 15 10 11 12 11 12 12 7 9 21 9 21 21 4 8 22 8 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 6 33 33 16 17 17 6 34 34 18 35 35 19 36 36 20 37 37 20 38 38 18 19 19 108.6528 120.1837 120.9053 109.7136 129.3684 102.4955 102.4561 106.9108 113.8842 109.6665 108.1622 108.1356 109.8813 113.0676 106.8995 110.5518 116.2137 105.8463 103.8478 109.6177 106.1065 111.5583 114.383 106.2403 109.0264 111.8307 112.7558 110.1422 107.9819 107.4488 106.3964 109.3654 113.0825 112.1304 106.4739 107.1263 108.3429 111.7655 112.6129 110.1715 107.893 107.2509 106.8811 110.1792 123.942 125.8704 115.2596 124.9568 119.7812 115.1532 121.589 123.2554 120.4215 119.7768 119.8008 119.728 122.4389 117.8327 119.486 119.7124 120.8016 120.0497 119.2105 120.7395 119.6654 119.8019 120.5327 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 32 32 32 14 14 14 9 9 9 13 5 5 5 13 13 13 5 5 9 9 4 4 15 15 13 13 10 10 10 11 11 11 12 12 12 8 8 8 11 11 11 12 12 12 8 8 8 10 10 10 12 12 12 8 8 8 10 10 10 11 11 11 2 2 2 7 7 7 21 21 21 3 3 17 17 3 3 16 16 14 14 35 35 14 14 36 36 16 16 37 37 17 17 38 38 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 8 8 8 9 9 9 14 14 5 5 9 9 9 9 9 9 13 13 13 13 15 15 13 13 15 15 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 7 9 21 4 8 22 16 17 15 15 3 8 22 3 8 22 6 33 6 33 6 34 4 33 5 34 2 9 21 2 9 21 2 9 21 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 3 4 22 3 4 22 3 4 22 18 35 18 35 19 36 19 36 20 37 20 37 20 38 20 38 1 19 1 19 1 18 1 18 63.5752 -167.2889 -54.89 -72.9293 163.0769 44.4613 178.5674 -2.0044 178.5239 -0.2948 125.6942 -115.2986 5.0217 -55.7443 63.2628 -176.4168 0.0129 -178.9882 -178.676 2.3229 0.4942 179.9447 0.2666 179.2439 -0.4902 -179.9304 -65.2033 170.6123 55.9624 54.1987 -69.9856 175.3644 177.7867 53.6024 -61.0475 -54.9586 66.9569 -174.3644 -177.9911 -56.0756 62.6031 63.0578 -175.0267 -56.348 -169.2791 72.2616 -50.6002 -50.5892 -169.0485 68.0898 67.2494 -51.2099 -174.0717 50.976 -70.6708 170.1107 -65.2624 173.0907 53.8723 176.8825 55.2356 -63.9828 59.2817 -61.6867 179.5559 -173.4153 65.6163 -53.1411 -57.6401 -178.6085 62.6341 179.11 -0.5448 -0.35 179.9952 -179.0853 1.1429 0.3189 -179.453 0.1836 -179.8531 179.8383 -0.1984 -0.1252 -179.9378 179.657 -0.1556 179.9341 0.0125 -0.0287 -179.9504 -179.9629 -0.0414 -0.1533 179.7683 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 576 A 556 A 881 576 1730.8697751498 38 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= 556 RedAO= T EigKep= 1.20D-06 NBF= 556 NBsUse= 554 1.00D-06 EigRej= 9.86D-07 NBFU= 554 Berny optimization. local minimum Step number 23 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00106 0.00191 0.00293 0.00333 0.00417 0.00738 0.00915 0.01059 0.01735 0.02152 0.02206 0.02222 0.02253 0.02255 0.02272 0.02285 0.02291 0.02304 0.02489 0.02631 0.02652 0.03148 0.04242 0.04557 0.05095 0.05275 0.05330 0.05366 0.05434 0.05598 0.05677 0.05699 0.05808 0.06351 0.06437 0.06896 0.07920 0.08964 0.14297 0.15072 0.15513 0.15729 0.15986 0.15994 0.15998 0.16000 0.16002 0.16002 0.16004 0.16009 0.16021 0.16034 0.16108 0.16157 0.16371 0.16492 0.18282 0.18865 0.19278 0.22011 0.22782 0.23097 0.24585 0.24781 0.25013 0.25259 0.26806 0.27595 0.29103 0.29527 0.29956 0.30582 0.31871 0.33608 0.34366 0.34489 0.34513 0.34531 0.34578 0.34679 0.34713 0.34721 0.34756 0.35164 0.35561 0.35737 0.35833 0.35847 0.36184 0.36489 0.37359 0.40130 0.43260 0.43666 0.43960 0.45779 0.47335 0.47894 0.48043 0.48609 0.49786 0.50405 0.52332 0.55027 0.57325 0.58902 0.61505 0.62579 -6.14960835e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 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 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 3.34255 2.70462 1.82168 2.68410 2.61037 2.57843 2.76485 2.54494 2.49239 2.50451 2.57875 2.94497 2.91660 2.90808 2.90814 2.90061 2.07299 2.05584 2.06796 2.06901 2.06582 2.06711 2.06120 2.06402 2.06886 2.06450 2.06626 2.03380 2.64039 2.63535 2.03865 2.62481 2.04689 2.63826 2.04166 2.63216 2.04552 2.62249 2.04568 1.89559 2.09586 2.11550 1.91308 2.25384 1.79015 1.79558 1.86618 1.96825 1.91906 1.89639 1.89043 1.92109 1.96899 1.86271 1.90997 2.03379 1.86811 1.81183 1.91515 1.85120 1.93990 1.99846 1.85469 1.90586 1.93942 1.95829 1.91682 1.88934 1.88720 1.87009 1.90566 1.96353 1.94231 1.87382 1.88298 1.89263 1.94235 1.95433 1.91304 1.89185 1.88269 1.87705 1.92204 2.14721 2.21388 2.00395 2.17905 2.10011 2.00389 2.12530 2.15397 2.09830 2.08145 2.10343 2.08555 2.12692 2.07071 2.07831 2.09864 2.10624 2.08834 2.08914 2.10570 2.08224 2.08520 2.11575 1.04572 -2.98209 -1.03193 -1.22950 2.88632 0.81680 3.04891 -0.10677 3.09862 -0.00484 2.19896 -2.00527 0.10005 -0.98895 1.09000 -3.08786 -0.00001 -3.13111 -3.09955 0.05253 0.00827 3.14139 0.00470 3.13530 -0.00837 -3.14133 -1.18993 2.92936 0.91187 0.89337 -1.27053 2.99517 3.04458 0.88069 -1.13680 -1.02433 1.09364 -3.11163 3.12974 -1.03548 1.04244 1.04309 -3.12212 -1.04421 -3.00918 1.19554 -0.93250 -0.94347 -3.02194 1.13321 1.12392 -0.95455 -3.08258 0.88214 -1.23837 2.96322 -1.15138 3.01130 0.92969 3.06074 0.94024 -1.14136 1.03964 -1.07491 3.13152 -3.02609 1.14255 -0.93421 -0.97744 -3.09198 1.11445 3.12103 -0.01683 -0.00717 3.13815 -3.12015 0.02561 0.00663 -3.13080 0.00364 -3.13951 3.14146 -0.00170 -0.00265 -3.14152 3.13491 -0.00395 3.13952 0.00034 -0.00050 -3.13969 -3.14001 -0.00083 -0.00117 3.13801 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 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 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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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-0.00005 0.00000 -0.00010 -0.00005 -0.00029 -0.00026 0.00008 0.00008 -0.00016 -0.00009 -0.00006 0.00003 0.00006 0.00003 0.00001 0.00003 0.00006 -0.00002 -0.00008 0.00007 0.00012 -0.00003 -0.00005 0.00008 -0.00003 -0.00004 -0.00002 0.00002 -0.00002 -0.00007 -0.00002 -0.00003 -0.00003 -0.00001 -0.00002 -0.00007 -0.00001 -0.00010 -0.00000 -0.00002 0.00001 0.00001 0.00001 0.00022 -0.00005 0.00018 0.00007 -0.00022 -0.00002 0.00002 0.00016 0.00008 -0.00007 -0.00011 -0.00023 0.00015 0.00046 -0.00038 0.00001 0.00007 -0.00011 -0.00010 -0.00010 -0.00021 0.00000 0.00011 0.00006 0.00014 0.00007 0.00025 -0.00015 0.00000 0.00007 -0.00026 0.00002 -0.00001 -0.00003 0.00008 -0.00003 -0.00002 -0.00008 0.00019 -0.00010 0.00002 0.00003 -0.00007 -0.00005 -0.00003 0.00008 0.00006 -0.00004 -0.00003 -0.00001 -0.00001 0.00002 -0.00000 0.00003 -0.00002 0.00002 -0.00004 0.00002 0.00005 -0.00002 -0.00003 0.00003 -0.00001 -0.00002 0.00003 0.00005 -0.00007 -0.01742 -0.01728 -0.01758 0.00307 0.00312 0.00308 -0.00387 -0.00418 0.00039 -0.00020 0.00018 -0.00008 0.00020 0.00090 0.00064 0.00092 0.00018 -0.00001 -0.00048 -0.00067 0.00016 0.00007 -0.00008 0.00013 -0.00006 0.00004 -0.00001 0.00004 0.00021 0.00000 0.00006 0.00023 0.00021 0.00026 0.00043 0.00091 0.00113 0.00087 0.00078 0.00101 0.00075 0.00079 0.00102 0.00075 0.00082 0.00071 0.00077 0.00099 0.00088 0.00094 0.00074 0.00063 0.00069 0.00035 0.00025 0.00028 0.00033 0.00022 0.00026 0.00051 0.00040 0.00044 -0.00150 -0.00130 -0.00154 -0.00114 -0.00094 -0.00118 -0.00132 -0.00111 -0.00136 -0.00028 -0.00029 0.00001 -0.00000 0.00022 0.00021 -0.00011 -0.00011 0.00009 -0.00001 0.00010 0.00000 0.00010 0.00005 0.00011 0.00006 -0.00014 -0.00009 -0.00005 0.00000 0.00005 -0.00000 0.00010 0.00005 -0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00003 0.00001 -0.00000 0.00002 0.00001 -0.00001 0.00004 0.00001 0.00002 -0.00000 -0.00003 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00002 0.00002 0.00000 -0.00002 0.00000 -0.00001 -0.00001 -0.00000 0.00005 -0.00000 -0.00002 -0.00002 -0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00002 0.00000 -0.00002 -0.00002 -0.00001 0.00002 0.00001 0.00002 -0.00001 -0.00003 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00096 0.00097 0.00096 -0.00024 -0.00022 -0.00023 0.00029 0.00032 0.00001 -0.00001 -0.00005 -0.00006 -0.00006 -0.00002 -0.00003 -0.00003 -0.00008 -0.00001 -0.00011 -0.00004 0.00010 -0.00004 0.00013 0.00006 -0.00015 -0.00001 0.00003 0.00002 0.00002 0.00002 0.00001 0.00001 0.00003 0.00002 0.00002 0.00005 0.00005 0.00006 0.00006 0.00006 0.00007 0.00009 0.00009 0.00010 0.00014 0.00015 0.00015 0.00013 0.00014 0.00014 0.00010 0.00011 0.00011 -0.00004 -0.00006 -0.00003 -0.00004 -0.00007 -0.00004 -0.00002 -0.00004 -0.00002 -0.00006 -0.00004 -0.00005 -0.00005 -0.00003 -0.00004 -0.00005 -0.00003 -0.00004 0.00002 0.00002 -0.00001 -0.00000 -0.00002 -0.00001 0.00001 0.00002 -0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 3.34254 2.70462 1.82168 2.68408 2.61037 2.57840 2.76485 2.54494 2.49240 2.50452 2.57874 2.94501 2.91662 2.90810 2.90814 2.90059 2.07299 2.05585 2.06796 2.06900 2.06582 2.06711 2.06120 2.06401 2.06886 2.06449 2.06626 2.03380 2.64039 2.63535 2.03865 2.62481 2.04689 2.63825 2.04166 2.63216 2.04552 2.62249 2.04568 1.89559 2.09587 2.11552 1.91309 2.25382 1.79015 1.79557 1.86617 1.96825 1.91911 1.89639 1.89041 1.92108 1.96899 1.86272 1.90995 2.03380 1.86812 1.81183 1.91513 1.85121 1.93990 1.99844 1.85471 1.90586 1.93941 1.95827 1.91681 1.88936 1.88721 1.87011 1.90565 1.96350 1.94232 1.87383 1.88299 1.89264 1.94235 1.95433 1.91303 1.89187 1.88269 1.87703 1.92204 2.14719 2.21389 2.00394 2.17906 2.10010 2.00388 2.12529 2.15397 2.09830 2.08144 2.10344 2.08555 2.12691 2.07071 2.07831 2.09865 2.10623 2.08834 2.08915 2.10569 2.08224 2.08520 2.11575 1.04668 -2.98112 -1.03097 -1.22974 2.88610 0.81658 3.04920 -0.10645 3.09864 -0.00485 2.19891 -2.00533 0.09999 -0.98897 1.08997 -3.08789 -0.00010 -3.13112 -3.09966 0.05249 0.00837 3.14135 0.00483 3.13536 -0.00852 -3.14134 -1.18990 2.92937 0.91188 0.89339 -1.27052 2.99517 3.04461 0.88070 -1.13679 -1.02428 1.09369 -3.11157 3.12980 -1.03541 1.04251 1.04318 -3.12203 -1.04411 -3.00904 1.19569 -0.93234 -0.94335 -3.02181 1.13335 1.12402 -0.95444 -3.08247 0.88210 -1.23843 2.96318 -1.15143 3.01123 0.92966 3.06072 0.94020 -1.14138 1.03957 -1.07495 3.13147 -3.02615 1.14252 -0.93425 -0.97748 -3.09200 1.11441 3.12105 -0.01681 -0.00718 3.13815 -3.12016 0.02560 0.00665 -3.13078 0.00364 -3.13951 3.14145 -0.00170 -0.00266 -3.14152 3.13489 -0.00397 3.13953 0.00034 -0.00050 -3.13969 -3.14001 -0.00083 -0.00117 3.13801 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000003 0.001099 0.000195 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.383700e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 2 3 3 4 4 4 5 6 6 7 7 7 7 8 8 9 10 10 10 11 11 11 12 12 12 13 14 14 15 16 16 17 17 18 18 19 19 20 8 32 9 14 5 9 13 15 13 15 8 10 11 12 9 21 22 23 24 25 26 27 28 29 30 31 33 16 17 34 18 35 19 36 20 37 20 38 1.7688 1.4312 0.964 1.4204 1.3813 1.3644 1.4631 1.3467 1.3189 1.3253 1.3646 1.5584 1.5434 1.5389 1.5389 1.5349 1.097 1.0879 1.0943 1.0949 1.0932 1.0939 1.0907 1.0922 1.0948 1.0925 1.0934 1.0762 1.3972 1.3946 1.0788 1.389 1.0832 1.3961 1.0804 1.3929 1.0824 1.3878 1.0825 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 9 5 5 9 4 13 8 8 8 10 10 11 2 2 2 7 7 9 3 3 3 4 4 8 7 7 7 23 23 24 7 7 7 26 26 27 7 7 7 29 29 30 4 4 6 3 3 16 5 5 6 14 14 18 14 14 19 16 16 20 17 17 20 1 1 18 2 3 4 4 4 5 6 7 7 7 7 7 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 32 14 9 13 13 15 15 10 11 12 11 12 12 7 9 21 9 21 21 4 8 22 8 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 6 33 33 16 17 17 6 34 34 18 35 35 19 36 36 20 37 37 20 38 38 18 19 19 108.6091 120.0838 121.2093 109.6116 129.1358 102.568 102.8792 106.9243 112.7726 109.954 108.6553 108.3136 110.0706 112.8147 106.7252 109.433 116.5276 107.035 103.8102 109.73 106.0659 111.1479 114.5034 106.2661 109.1975 111.1208 112.2016 109.8255 108.2512 108.1288 107.1483 109.186 112.5022 111.2864 107.3621 107.887 108.4398 111.2884 111.9748 109.6091 108.3949 107.87 107.547 110.1247 123.0259 126.8463 114.8176 124.8502 120.3273 114.8142 121.7705 123.4134 120.2235 119.2585 120.5176 119.4934 121.8635 118.6428 119.0781 120.2434 120.6784 119.6531 119.6989 120.6478 119.3033 119.4732 121.2233 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 32 32 32 14 14 14 9 9 9 13 5 5 5 13 13 13 5 5 9 9 4 4 15 15 13 13 10 10 10 11 11 11 12 12 12 8 8 8 11 11 11 12 12 12 8 8 8 10 10 10 12 12 12 8 8 8 10 10 10 11 11 11 2 2 2 7 7 7 21 21 21 3 3 17 17 3 3 16 16 14 14 35 35 14 14 36 36 16 16 37 37 17 17 38 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 8 8 8 9 9 9 14 14 5 5 9 9 9 9 9 9 13 13 13 13 15 15 13 13 15 15 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 7 9 21 4 8 22 16 17 15 15 3 8 22 3 8 22 6 33 6 33 6 34 4 33 5 34 2 9 21 2 9 21 2 9 21 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 3 4 22 3 4 22 3 4 22 18 35 18 35 19 36 19 36 20 37 20 37 20 38 20 38 1 19 1 19 1 18 1 59.9153 -170.8611 -59.1255 -70.4451 165.374 46.7994 174.6899 -6.1174 177.538 -0.277 125.991 -114.8936 5.7324 -56.6629 62.4526 -176.9214 -0.0007 -179.3995 -177.5913 3.0099 0.474 179.9881 0.2692 179.6393 -0.4797 -179.9848 -68.178 167.8398 52.2461 51.1862 -72.7959 171.6104 174.4418 50.4596 -65.1341 -58.6898 62.661 -178.2832 179.3207 -59.3285 59.7273 59.7647 -178.8846 -59.8288 -172.4134 68.4991 -53.4282 -54.057 -173.1445 64.9282 64.3959 -54.6916 -176.6189 50.5427 -70.9532 169.7798 -65.9695 172.5346 53.2676 175.3677 53.8718 -65.3952 59.5667 -61.5877 179.4227 -173.3824 65.4633 -53.5264 -56.003 -177.1573 63.853 178.8217 -0.9645 -0.4108 179.803 -178.7712 1.4673 0.3799 -179.3816 0.2088 -179.8809 179.9922 -0.0974 -0.152 -179.9957 179.6172 -0.2266 179.8814 0.0192 -0.0286 -179.8907 -179.9092 -0.0473 -0.067 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0450255461 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 277.6216999999998 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3.584250 3.401842 5.693154 5.006455 6.049646 3.370000 0.000000 8.120455 5.746377 5.349789 3.134761 2.098019 2.155775 5.431940 5.421878 4.485770 6.901771 4.635808 5.514389 3.144516 5.493340 1.078809 6.622723 4.997484 7.241797 5.792443 6.863504 6.362195 4.575027 7.604821 7.201994 7.240290 5.201429 3.568139 4.929197 6.282473 4.648972 6.035861 6.566671 4.170951 0.000000 4.886757 4.506825 2.525446 4.575467 5.622561 5.860710 6.191043 4.651389 3.942035 6.954036 6.928829 6.718069 4.774482 2.145903 6.248169 1.083166 3.396771 2.151866 3.870518 3.386393 4.488801 4.473728 6.783218 6.953381 8.009019 7.989459 6.836087 6.841219 6.452241 6.627383 7.800819 5.129486 4.392790 7.204464 0.000000 4.869090 4.956734 2.762834 2.767563 2.663340 4.350072 4.895149 4.108294 2.629882 6.274797 5.389078 4.563804 3.841732 2.168600 3.698263 3.411862 1.080400 3.880733 2.135982 3.376916 4.354838 2.137897 6.350432 6.813419 6.975900 6.248280 4.788519 5.900979 4.527760 3.836041 5.532081 5.832316 4.495019 4.308843 4.302579 0.000000 2.876624 6.864041 4.488932 6.199695 6.891685 7.241679 8.278815 6.818734 5.781087 9.196923 8.974543 8.523563 6.449214 3.398011 7.441847 2.148376 3.883044 1.082443 3.403591 2.156461 6.652108 6.016229 8.989765 9.316974 10.209031 10.028005 8.682909 8.999595 8.191163 8.220873 9.612744 7.560168 6.280102 8.200997 2.484224 4.963140 0.000000 2.875018 7.138491 4.600732 4.989648 4.769240 6.063458 7.329345 6.430406 4.950995 8.663237 7.817109 6.923322 5.768801 3.391120 5.458438 3.869970 2.149075 3.404262 1.082529 2.151595 6.532732 4.526571 8.636756 9.181558 9.388773 8.674591 7.154279 8.277674 6.750318 6.166257 7.854284 8.024000 6.328179 5.806833 4.953037 2.450336 4.298700 0.000000 C14H18ClN3O2 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 0 277.6216999999998 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0.6206379 0.1553539 0.1425754 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= 572 572 572 572 572 MxSgAt= 38 MxSgA2= 38. 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= 556 RedAO= T EigKep= 1.05D-06 NBF= 556 NBsUse= 555 1.00D-06 EigRej= 5.18D-07 NBFU= 555 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= 572 572 572 572 572 MxSgAt= 38 MxSgA2= 38. 1 1.71710354e+00 -1.99225466e+00 5.96710107e-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 17 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.015120752 0.001056650 0.002940038 0.002206280 0.002934420 -0.013808292 0.003574892 -0.006278762 -0.008863583 0.000054734 -0.008557304 -0.005317723 -0.001997851 -0.001055849 0.018171229 0.001605880 0.013812859 -0.006689591 0.002416065 -0.000484372 0.001583876 -0.002317528 -0.006106998 0.011763262 0.004812357 -0.004072451 0.007873143 0.004388401 -0.003903960 -0.001628225 0.001757709 0.005771102 0.000113461 -0.001190564 -0.001168755 0.006116220 0.000753636 -0.005893563 -0.015412423 -0.007806092 0.000583570 0.001589012 0.000070489 0.014414467 0.009716984 0.001010864 -0.002058900 -0.004380971 0.003035682 0.002396827 0.004787830 -0.002779649 -0.001991333 -0.004093734 -0.000862306 0.002117942 0.004540668 0.007757770 -0.000522630 -0.001579001 -0.000773750 0.001558855 -0.001908172 0.000083393 0.000121898 -0.002326764 -0.001378775 -0.001194077 0.000156419 -0.000768915 0.000901997 -0.001691087 0.000932980 0.000660958 0.001442526 0.001429947 -0.000716142 0.000831282 -0.001758186 0.000186602 -0.000152512 -0.000765573 -0.000414932 -0.001835920 -0.000770315 -0.001429831 -0.000753870 -0.001012860 0.001169591 -0.000376999 0.001953347 0.000282101 0.000200113 0.001046481 -0.000297823 -0.001640694 0.000014233 -0.001972944 0.000903963 0.000063503 0.000385563 0.000432850 0.001508274 -0.000041000 -0.000351259 0.000905111 -0.000340114 -0.000871807 -0.001183806 -0.000195108 -0.000311034 -0.000895107 0.000341446 0.000830788 0.018171229 0.004712110 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1319.53119191859 -1319.53130042786 -0.000108509265 -1319.53130114633 -0.000000718467 -1319.53130129807 -0.000000151739 -1319.53130136150 -0.000000063434 -1319.53130136205 -0.000000000548 -1319.53130136233 -0.000000000281 -1319.53130136251 -0.000000000179 -1319.53130136238 0.000000000126 -1319.53130136253 -0.000000000152 -1319.53130136 10 1.314779790490e+03 -6.531599997707e+03 2.178978628503e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774194403 LenY= 3773862051 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) PT145646.300S 2021-08-31T23:22:06.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 Cl O O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.334653 -0.349904 0.031560 0.244857 -0.251418 -0.201852 0.440084 -0.213112 -0.590209 -0.572243 -0.617182 -0.589652 -0.046353 -0.106991 -0.114509 -0.188727 -0.257371 -0.472951 -0.506942 0.740019 0.194478 0.240266 0.156857 0.155241 0.162496 0.160163 0.156420 0.168473 0.161520 0.151167 0.162306 0.319791 0.198745 0.174938 0.170617 0.187592 0.184486 0.182686 -0.00000 -101.55794 -19.17301 -19.13352 -14.40863 -14.35125 -14.31918 -10.28725 -10.25035 -10.24650 -10.23833 -10.23515 -10.22825 -10.19218 -10.19189 -10.18748 -10.18725 -10.18568 -10.15281 -10.15250 -10.14869 -9.47249 -7.23692 -7.22740 -7.22713 -1.10649 -1.07928 -1.03577 -0.91613 -0.89701 -0.85921 -0.84065 -0.82015 -0.77322 -0.76544 -0.72450 -0.68306 -0.68201 -0.67264 -0.64192 -0.63630 -0.61992 -0.59305 -0.57237 -0.55395 -0.53934 -0.51063 -0.50388 -0.49166 -0.48275 -0.47655 -0.46346 -0.45304 -0.44590 -0.43915 -0.43482 -0.42834 -0.42382 -0.41766 -0.39592 -0.38999 -0.38827 -0.37967 -0.37526 -0.36980 -0.36175 -0.35620 -0.34788 -0.34142 -0.32783 -0.32441 -0.32356 -0.32191 -0.30374 -0.29947 -0.28697 -0.28216 -0.27350 -0.23851 -0.03037 -0.01841 -0.01672 0.00286 0.00715 0.01107 0.02057 0.02264 0.02392 0.03217 0.03465 0.04197 0.04255 0.04573 0.05116 0.05621 0.05720 0.05957 0.06601 0.07157 0.07294 0.07438 0.08020 0.08298 0.08448 0.09050 0.09405 0.10063 0.10472 0.10822 0.11208 0.11385 0.11788 0.12002 0.12394 0.12895 0.13117 0.13399 0.13695 0.14192 0.14411 0.14700 0.15054 0.15491 0.15529 0.15862 0.16242 0.16444 0.17052 0.17230 0.17915 0.18181 0.18597 0.18704 0.19156 0.19333 0.19704 0.20427 0.20492 0.20799 0.20998 0.21261 0.21352 0.21577 0.21861 0.22101 0.22265 0.22375 0.22826 0.23183 0.23628 0.23776 0.24149 0.24309 0.24662 0.24782 0.25418 0.25493 0.25915 0.26325 0.26387 0.26570 0.27078 0.27485 0.27622 0.28239 0.28513 0.28922 0.29311 0.29519 0.29941 0.30161 0.30525 0.30727 0.31014 0.31779 0.32322 0.32531 0.33370 0.33796 0.34207 0.34575 0.35108 0.35645 0.36056 0.36931 0.37353 0.38368 0.38400 0.39515 0.39996 0.41112 0.42115 0.42918 0.43240 0.43313 0.44211 0.44934 0.45411 0.45871 0.46003 0.46361 0.47212 0.48824 0.49267 0.49946 0.51244 0.51599 0.52655 0.53388 0.53662 0.54850 0.55444 0.56127 0.56417 0.56847 0.57764 0.59078 0.59188 0.59414 0.60191 0.60544 0.61319 0.61754 0.62234 0.62512 0.63070 0.63909 0.64615 0.65446 0.66372 0.66633 0.67247 0.68020 0.68111 0.68453 0.69728 0.69792 0.70273 0.70900 0.71123 0.72239 0.72576 0.73435 0.73929 0.74250 0.74814 0.75244 0.76280 0.76770 0.77310 0.78503 0.79069 0.79325 0.80455 0.80978 0.81972 0.82870 0.83869 0.84423 0.85228 0.85454 0.85698 0.86037 0.86681 0.86910 0.88363 0.88682 0.90098 0.91102 0.91379 0.92041 0.92941 0.93826 0.94482 0.95334 0.96488 0.97401 0.98935 1.00172 1.01055 1.01290 1.02817 1.03397 1.04502 1.04983 1.06020 1.06506 1.06907 1.07608 1.09458 1.09827 1.10398 1.11397 1.12730 1.13967 1.15312 1.17012 1.17880 1.19705 1.20190 1.20461 1.21981 1.22973 1.24454 1.25824 1.26845 1.29158 1.29418 1.30629 1.31290 1.32453 1.34071 1.34847 1.36469 1.37509 1.37829 1.41633 1.42811 1.43399 1.45831 1.46821 1.47271 1.48166 1.49646 1.50164 1.50874 1.51486 1.52857 1.53380 1.54541 1.55161 1.56038 1.56455 1.57410 1.58881 1.60283 1.61104 1.61374 1.61827 1.62408 1.62772 1.63855 1.64737 1.65511 1.66485 1.67643 1.68476 1.68917 1.69393 1.70237 1.71932 1.72676 1.73336 1.73767 1.74978 1.75628 1.76924 1.76990 1.78210 1.78597 1.78957 1.81006 1.82058 1.82311 1.84283 1.85205 1.86366 1.87224 1.88218 1.88546 1.90365 1.90956 1.91371 1.92554 1.93004 1.95584 1.96553 1.97572 1.98475 2.00294 2.01684 2.02771 2.03289 2.04811 2.06260 2.06716 2.07331 2.08373 2.09926 2.11771 2.12326 2.13074 2.13916 2.15924 2.18198 2.18888 2.20859 2.22139 2.23595 2.25577 2.26461 2.28540 2.28782 2.30800 2.31738 2.32524 2.34712 2.35601 2.36539 2.37893 2.40047 2.42243 2.42867 2.43619 2.45121 2.46020 2.47087 2.47655 2.48264 2.49854 2.53144 2.53901 2.54248 2.54389 2.55301 2.57682 2.58340 2.58991 2.59238 2.61005 2.61949 2.63345 2.64246 2.65806 2.66021 2.66195 2.66993 2.68382 2.69450 2.70495 2.71105 2.71773 2.73411 2.75225 2.75515 2.76175 2.76582 2.78027 2.79677 2.80359 2.80955 2.81564 2.82566 2.83796 2.84308 2.86589 2.87258 2.90151 2.91256 2.92296 2.92920 2.93429 2.93626 2.95993 2.97479 3.00060 3.02251 3.03015 3.05210 3.07094 3.08546 3.09465 3.11193 3.13392 3.14511 3.16013 3.18256 3.19111 3.20311 3.20998 3.24150 3.28123 3.29313 3.29640 3.32853 3.36573 3.37529 3.41610 3.44927 3.50239 3.53897 3.59042 3.60894 3.64701 3.65233 3.69408 3.72462 3.79323 3.80330 3.80591 3.81183 3.82823 3.84006 3.84774 3.86658 3.91339 3.92717 3.94742 3.96971 3.99805 4.04101 4.07437 4.13903 4.16268 4.17758 4.20970 4.24815 4.29769 4.30508 4.34910 4.48517 4.66180 4.80151 4.84435 5.05633 5.11156 5.13625 5.42703 5.44968 5.46544 5.68264 5.82330 9.77384 23.58138 23.78462 23.80662 23.82463 23.91306 23.94683 23.96525 23.97606 23.98462 23.99841 24.02298 24.03712 24.09536 24.17341 25.82754 26.12739 26.59370 35.50339 35.53549 35.68961 49.94506 49.99593 215.76471 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 Cl O O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.326829 -0.369646 0.034727 0.267206 -0.263165 -0.211784 0.397976 -0.146774 -0.602319 -0.550188 -0.621010 -0.584352 -0.058953 -0.335873 -0.116911 -0.286164 -0.008544 -0.741443 -0.467590 1.033961 0.192537 0.243640 0.156547 0.151422 0.162645 0.159968 0.153884 0.168161 0.162654 0.150782 0.163472 0.316433 0.202774 0.182016 0.173658 0.188476 0.188710 0.186235 -0.00000 1.81496676e+00 -1.93637185e+00 6.66386309e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.6132 -4.9218 1.6938 6.9552 -130.2170 -131.3957 -125.9960 -10.4040 4.3335 9.9762 -1.0141 -2.1928 3.2069 -10.4040 4.3335 9.9762 148.8039 -33.5398 -13.2893 2.6475 -42.4378 -21.3354 -7.4509 -22.0217 22.1754 0.1722 -8184.5152 -1633.4023 -851.0656 -108.0874 55.8297 -71.6465 165.4243 -39.5978 50.1322 -1567.9898 -1382.8091 -446.7262 105.1139 30.1401 -33.5139 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1319.5313014 2.198E-9 5.388E-6 -0.3706535,-4.379418,4.7500714,-8.1304367,1.6734753,6.3115802 C01 [X(C14H18Cl1N3O2)] 1.8627932 -1.9736477 0.349896 -0.000000426 0.000008695 -0.000001292 -0.000004738 0.000001749 0.000000278 0.000007741 0.000005776 -0.000003385 0.000006489 0.000006127 0.000010715 -0.000008139 -0.000013739 -0.000009040 -0.000011998 0.000007972 0.000007649 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0.000000755 0.000001946 0.000004069 -0.000001793 0.000004764 0.000000070 0.000007139 -0.000001825 0.000000051 0.000001196 -0.000001158 -0.000001854 0.000009951 -0.000001476 -0.000000904 0.000003346 -0.000000777 277.6216999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;4;5;6;2;3;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nCl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.7245,-.3469,.4194;2.5519,-.7415,-1.7582;.0448,-.9148,-.7551;1.1155,1.03,.0403;1.0516,1.7765,1.1806;1.2881,3.1078,-.6315;3.6441,-.8788,.4768;2.3698,-1.1153,-.3887;1.0808,-.4319,.0881;4.7076,-1.8886,-.0041;4.2117,.5435,.3251;3.3355,-1.1693,1.9562;1.2561,1.8425,-1.0245;-1.2779,-.7289,-.4029;1.1655,3.0085,.7239;-2.2043,-1.1422,-1.3638;-1.712,-.1921,.8088;-3.5663,-1.0295,-1.1158;-3.0808,-.0778,1.0587;-3.9914,-.4961,.0986;2.1359,-2.1854,-.3304;.8977,-.6985,1.1269;4.349,-2.9175,.0978;4.9899,-1.7259,-1.0494;5.6159,-1.7841,.5951;5.172,.6048,.8453;3.5582,1.3021,.7578;4.3823,.7925,-.7246;2.8547,-2.1453,2.0778;2.6864,-.4082,2.3955;4.2662,-1.1799,2.53;3.2707,-1.267,-2.1275;1.3192,1.4789,-2.0355;1.1527,3.8622,1.3834;-1.8479,-1.5537,-2.3002;-1.0176,.1443,1.565;-4.2842,-1.3514,-1.8592;-3.4215,.3384,1.9982; Gaussian 16 GINC-BELVIS25 PAULAPLA Optimization triadimenol_RR CONF17 water EM64L-G16RevC.01 108 C1[X(C14H18ClN3O2)] 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 0 277.6216999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;4;5;6;2;3;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nCl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.7245,-.3469,.4194;2.5519,-.7415,-1.7582;.0448,-.9148,-.7551;1.1155,1.03,.0403;1.0516,1.7765,1.1806;1.2881,3.1078,-.6315;3.6441,-.8788,.4768;2.3698,-1.1153,-.3887;1.0808,-.4319,.0881;4.7076,-1.8886,-.0041;4.2117,.5435,.3251;3.3355,-1.1693,1.9562;1.2561,1.8425,-1.0245;-1.2779,-.7289,-.4029;1.1655,3.0085,.7239;-2.2043,-1.1422,-1.3638;-1.712,-.1921,.8088;-3.5663,-1.0295,-1.1158;-3.0808,-.0778,1.0587;-3.9914,-.4961,.0986;2.1359,-2.1854,-.3304;.8977,-.6985,1.1269;4.349,-2.9175,.0978;4.9899,-1.7259,-1.0494;5.6159,-1.7841,.5951;5.172,.6048,.8453;3.5582,1.3021,.7578;4.3823,.7925,-.7246;2.8547,-2.1453,2.0778;2.6864,-.4082,2.3955;4.2662,-1.1799,2.53;3.2707,-1.267,-2.1275;1.3192,1.4789,-2.0355;1.1527,3.8622,1.3834;-1.8479,-1.5537,-2.3002;-1.0176,.1443,1.565;-4.2842,-1.3514,-1.8592;-3.4215,.3384,1.9982; Optimization triadimenol_RR CONF17 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 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/triadimenol_RR/water/CONF17/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 1 2 2 3 3 4 4 4 5 6 6 7 7 7 7 8 8 9 10 10 10 11 11 11 12 12 12 13 14 14 15 16 16 17 17 18 18 19 19 20 8 32 9 14 5 9 13 15 13 15 8 10 11 12 9 21 22 23 24 25 26 27 28 29 30 31 33 16 17 34 18 35 19 36 20 37 20 38 1.7688 1.4312 0.964 1.4204 1.3813 1.3644 1.4631 1.3467 1.3189 1.3253 1.3646 1.5584 1.5434 1.5389 1.5389 1.5349 1.097 1.0879 1.0943 1.0949 1.0932 1.0939 1.0907 1.0922 1.0948 1.0925 1.0934 1.0762 1.3972 1.3946 1.0788 1.389 1.0832 1.3961 1.0804 1.3929 1.0824 1.3878 1.0825 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 8 9 5 5 9 4 13 8 8 8 10 10 11 2 2 2 7 7 9 3 3 3 4 4 8 7 7 7 23 23 24 7 7 7 26 26 27 7 7 7 29 29 30 4 4 6 3 3 16 5 5 6 14 14 18 14 14 19 16 16 20 17 17 20 1 1 18 2 3 4 4 4 5 6 7 7 7 7 7 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 32 14 9 13 13 15 15 10 11 12 11 12 12 7 9 21 9 21 21 4 8 22 8 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 6 33 33 16 17 17 6 34 34 18 35 35 19 36 36 20 37 37 20 38 38 18 19 19 108.6091 120.0838 121.2093 109.6116 129.1358 102.568 102.8792 106.9243 112.7726 109.954 108.6553 108.3136 110.0706 112.8147 106.7252 109.433 116.5276 107.035 103.8102 109.73 106.0659 111.1479 114.5034 106.2661 109.1975 111.1208 112.2016 109.8255 108.2512 108.1288 107.1483 109.186 112.5022 111.2864 107.3621 107.887 108.4398 111.2884 111.9748 109.6091 108.3949 107.87 107.547 110.1247 123.0259 126.8463 114.8176 124.8502 120.3273 114.8142 121.7705 123.4134 120.2235 119.2585 120.5176 119.4934 121.8635 118.6428 119.0781 120.2434 120.6784 119.6531 119.6989 120.6478 119.3033 119.4732 121.2233 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 32 32 32 14 14 14 9 9 9 13 5 5 5 13 13 13 5 5 9 9 4 4 15 15 13 13 10 10 10 11 11 11 12 12 12 8 8 8 11 11 11 12 12 12 8 8 8 10 10 10 12 12 12 8 8 8 10 10 10 11 11 11 2 2 2 7 7 7 21 21 21 3 3 17 17 3 3 16 16 14 14 35 35 14 14 36 36 16 16 37 37 17 17 38 38 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 8 8 8 9 9 9 14 14 5 5 9 9 9 9 9 9 13 13 13 13 15 15 13 13 15 15 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 7 9 21 4 8 22 16 17 15 15 3 8 22 3 8 22 6 33 6 33 6 34 4 33 5 34 2 9 21 2 9 21 2 9 21 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 3 4 22 3 4 22 3 4 22 18 35 18 35 19 36 19 36 20 37 20 37 20 38 20 38 1 19 1 19 1 18 1 18 59.9153 -170.8611 -59.1255 -70.4451 165.374 46.7994 174.6899 -6.1174 177.538 -0.277 125.991 -114.8936 5.7324 -56.6629 62.4526 -176.9214 -0.0007 -179.3995 -177.5913 3.0099 0.474 179.9881 0.2692 179.6393 -0.4797 -179.9848 -68.178 167.8398 52.2461 51.1862 -72.7959 171.6104 174.4418 50.4596 -65.1341 -58.6898 62.661 -178.2832 179.3207 -59.3285 59.7273 59.7647 -178.8846 -59.8288 -172.4134 68.4991 -53.4282 -54.057 -173.1445 64.9282 64.3959 -54.6916 -176.6189 50.5427 -70.9532 169.7798 -65.9695 172.5346 53.2676 175.3677 53.8718 -65.3952 59.5667 -61.5877 179.4227 -173.3824 65.4633 -53.5264 -56.003 -177.1573 63.853 178.8217 -0.9645 -0.4108 179.803 -178.7712 1.4673 0.3799 -179.3816 0.2088 -179.8809 179.9922 -0.0974 -0.152 -179.9957 179.6172 -0.2266 179.8814 0.0192 -0.0286 -179.8907 -179.9092 -0.0473 -0.067 179.7949 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00121 0.00184 0.00240 0.00356 0.00407 0.00573 0.00844 0.00980 0.01142 0.01493 0.01732 0.01802 0.02057 0.02387 0.02407 0.02615 0.02743 0.02825 0.02981 0.03159 0.03711 0.04266 0.04388 0.04493 0.04526 0.04544 0.04605 0.04665 0.04707 0.05117 0.05256 0.05704 0.05793 0.06778 0.07121 0.07244 0.07414 0.08327 0.10953 0.10979 0.11467 0.11782 0.11793 0.11854 0.11868 0.12353 0.12502 0.13247 0.13921 0.14213 0.14501 0.14521 0.15265 0.15295 0.16082 0.16279 0.17517 0.17857 0.18162 0.18567 0.19266 0.20010 0.20886 0.21475 0.22114 0.23277 0.24440 0.24833 0.25268 0.27026 0.27525 0.27970 0.29170 0.29756 0.31623 0.32068 0.32871 0.32992 0.33042 0.33223 0.33248 0.33310 0.33423 0.33671 0.33937 0.34152 0.34369 0.35391 0.35841 0.36026 0.36147 0.36237 0.36328 0.37195 0.37692 0.38377 0.40584 0.40654 0.41899 0.42979 0.45279 0.46112 0.46795 0.49638 0.50416 0.52589 0.55870 0.58975 Angle between quadratic step and forces= 69.91 degrees. 1 2 0.00012572 0.00000002 0.00000000 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 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 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 3.34255 2.70462 1.82168 2.68410 2.61037 2.57843 2.76485 2.54494 2.49239 2.50451 2.57875 2.94497 2.91660 2.90808 2.90814 2.90061 2.07299 2.05584 2.06796 2.06901 2.06582 2.06711 2.06120 2.06402 2.06886 2.06450 2.06626 2.03380 2.64039 2.63535 2.03865 2.62481 2.04689 2.63826 2.04166 2.63216 2.04552 2.62249 2.04568 1.89559 2.09586 2.11550 1.91308 2.25384 1.79015 1.79558 1.86618 1.96825 1.91906 1.89639 1.89043 1.92109 1.96899 1.86271 1.90997 2.03379 1.86811 1.81183 1.91515 1.85120 1.93990 1.99846 1.85469 1.90586 1.93942 1.95829 1.91682 1.88934 1.88720 1.87009 1.90566 1.96353 1.94231 1.87382 1.88298 1.89263 1.94235 1.95433 1.91304 1.89185 1.88269 1.87705 1.92204 2.14721 2.21388 2.00395 2.17905 2.10011 2.00389 2.12530 2.15397 2.09830 2.08145 2.10343 2.08555 2.12692 2.07071 2.07831 2.09864 2.10624 2.08834 2.08914 2.10570 2.08224 2.08520 2.11575 1.04572 -2.98209 -1.03193 -1.22950 2.88632 0.81680 3.04891 -0.10677 3.09862 -0.00484 2.19896 -2.00527 0.10005 -0.98895 1.09000 -3.08786 -0.00001 -3.13111 -3.09955 0.05253 0.00827 3.14139 0.00470 3.13530 -0.00837 -3.14133 -1.18993 2.92936 0.91187 0.89337 -1.27053 2.99517 3.04458 0.88069 -1.13680 -1.02433 1.09364 -3.11163 3.12974 -1.03548 1.04244 1.04309 -3.12212 -1.04421 -3.00918 1.19554 -0.93250 -0.94347 -3.02194 1.13321 1.12392 -0.95455 -3.08258 0.88214 -1.23837 2.96322 -1.15138 3.01130 0.92969 3.06074 0.94024 -1.14136 1.03964 -1.07491 3.13152 -3.02609 1.14255 -0.93421 -0.97744 -3.09198 1.11445 3.12103 -0.01683 -0.00717 3.13815 -3.12015 0.02561 0.00663 -3.13080 0.00364 -3.13951 3.14146 -0.00170 -0.00265 -3.14152 3.13491 -0.00395 3.13952 0.00034 -0.00050 -3.13969 -3.14001 -0.00083 -0.00117 3.13801 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 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 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 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0.00000 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 0.00001 -0.00005 0.00001 -0.00001 0.00002 0.00001 -0.00002 0.00005 0.00003 0.00003 0.00000 -0.00004 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00002 0.00003 0.00001 -0.00003 0.00000 -0.00001 -0.00001 -0.00001 0.00005 -0.00000 -0.00002 -0.00000 0.00000 -0.00003 0.00000 0.00001 -0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00002 0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00002 0.00002 0.00000 -0.00001 -0.00003 0.00000 0.00001 0.00001 0.00002 0.00000 -0.00000 -0.00002 0.00002 0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00002 0.00001 0.00002 -0.00022 -0.00018 -0.00019 0.00026 0.00028 0.00006 -0.00005 -0.00003 -0.00006 -0.00005 0.00010 0.00008 0.00008 -0.00002 -0.00000 -0.00014 -0.00012 0.00011 -0.00002 0.00008 0.00006 -0.00012 0.00000 -0.00004 -0.00001 -0.00003 -0.00005 -0.00002 -0.00004 -0.00003 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00002 0.00003 0.00003 0.00005 0.00005 0.00005 0.00009 0.00010 0.00010 0.00008 0.00009 0.00009 0.00004 0.00005 0.00006 -0.00005 -0.00008 -0.00005 -0.00006 -0.00008 -0.00006 -0.00004 -0.00006 -0.00004 -0.00008 -0.00005 -0.00007 -0.00010 -0.00007 -0.00008 -0.00008 -0.00005 -0.00007 0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 3.34255 2.70461 1.82168 2.68408 2.61039 2.57838 2.76486 2.54493 2.49241 2.50452 2.57873 2.94501 2.91663 2.90811 2.90814 2.90057 2.07299 2.05585 2.06796 2.06901 2.06582 2.06711 2.06120 2.06401 2.06886 2.06449 2.06626 2.03381 2.64039 2.63535 2.03865 2.62481 2.04689 2.63825 2.04166 2.63216 2.04552 2.62249 2.04568 1.89559 2.09588 2.11553 1.91309 2.25381 1.79015 1.79558 1.86617 1.96824 1.91911 1.89639 1.89040 1.92109 1.96899 1.86268 1.90997 2.03380 1.86811 1.81185 1.91513 1.85120 1.93991 1.99844 1.85472 1.90586 1.93940 1.95829 1.91680 1.88936 1.88722 1.87009 1.90565 1.96350 1.94231 1.87384 1.88300 1.89265 1.94235 1.95432 1.91302 1.89187 1.88269 1.87704 1.92204 2.14720 2.21389 2.00393 2.17906 2.10011 2.00388 2.12529 2.15398 2.09830 2.08144 2.10344 2.08555 2.12691 2.07072 2.07830 2.09866 2.10623 2.08834 2.08915 2.10569 2.08224 2.08520 2.11575 1.04574 -2.98207 -1.03191 -1.22972 2.88614 0.81661 3.04917 -0.10649 3.09868 -0.00489 2.19892 -2.00533 0.10000 -0.98885 1.09008 -3.08778 -0.00003 -3.13112 -3.09969 0.05241 0.00838 3.14137 0.00478 3.13536 -0.00849 -3.14132 -1.18997 2.92935 0.91183 0.89332 -1.27055 2.99512 3.04456 0.88069 -1.13683 -1.02432 1.09366 -3.11162 3.12976 -1.03545 1.04247 1.04314 -3.12207 -1.04416 -3.00909 1.19564 -0.93239 -0.94339 -3.02185 1.13330 1.12397 -0.95449 -3.08253 0.88208 -1.23845 2.96316 -1.15144 3.01121 0.92964 3.06071 0.94018 -1.14140 1.03955 -1.07496 3.13145 -3.02619 1.14248 -0.93429 -0.97752 -3.09203 1.11438 3.12104 -0.01682 -0.00718 3.13815 -3.12015 0.02561 0.00664 -3.13078 0.00364 -3.13951 3.14145 -0.00170 -0.00266 -3.14152 3.13489 -0.00397 3.13953 0.00034 -0.00050 -3.13968 -3.14001 -0.00083 -0.00118 3.13801 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000003 0.000679 0.000126 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.464874e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 2 3 3 4 4 4 5 6 6 7 7 7 7 8 8 9 10 10 10 11 11 11 12 12 12 13 14 14 15 16 16 17 17 18 18 19 19 20 8 32 9 14 5 9 13 15 13 15 8 10 11 12 9 21 22 23 24 25 26 27 28 29 30 31 33 16 17 34 18 35 19 36 20 37 20 38 1.7688 1.4312 0.964 1.4204 1.3813 1.3644 1.4631 1.3467 1.3189 1.3253 1.3646 1.5584 1.5434 1.5389 1.5389 1.5349 1.097 1.0879 1.0943 1.0949 1.0932 1.0939 1.0907 1.0922 1.0948 1.0925 1.0934 1.0762 1.3972 1.3946 1.0788 1.389 1.0832 1.3961 1.0804 1.3929 1.0824 1.3878 1.0825 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 9 5 5 9 4 13 8 8 8 10 10 11 2 2 2 7 7 9 3 3 3 4 4 8 7 7 7 23 23 24 7 7 7 26 26 27 7 7 7 29 29 30 4 4 6 3 3 16 5 5 6 14 14 18 14 14 19 16 16 20 17 17 20 1 1 18 2 3 4 4 4 5 6 7 7 7 7 7 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 32 14 9 13 13 15 15 10 11 12 11 12 12 7 9 21 9 21 21 4 8 22 8 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 6 33 33 16 17 17 6 34 34 18 35 35 19 36 36 20 37 37 20 38 38 18 19 19 108.6091 120.0838 121.2093 109.6116 129.1358 102.568 102.8792 106.9243 112.7726 109.954 108.6553 108.3136 110.0706 112.8147 106.7252 109.433 116.5276 107.035 103.8102 109.73 106.0659 111.1479 114.5034 106.2661 109.1975 111.1208 112.2016 109.8255 108.2512 108.1288 107.1483 109.186 112.5022 111.2864 107.3621 107.887 108.4398 111.2884 111.9748 109.6091 108.3949 107.87 107.547 110.1247 123.0259 126.8463 114.8176 124.8502 120.3273 114.8142 121.7705 123.4134 120.2235 119.2585 120.5176 119.4934 121.8635 118.6428 119.0781 120.2434 120.6784 119.6531 119.6989 120.6478 119.3033 119.4732 121.2233 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 32 32 32 14 14 14 9 9 9 13 5 5 5 13 13 13 5 5 9 9 4 4 15 15 13 13 10 10 10 11 11 11 12 12 12 8 8 8 11 11 11 12 12 12 8 8 8 10 10 10 12 12 12 8 8 8 10 10 10 11 11 11 2 2 2 7 7 7 21 21 21 3 3 17 17 3 3 16 16 14 14 35 35 14 14 36 36 16 16 37 37 17 17 38 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 8 8 8 9 9 9 14 14 5 5 9 9 9 9 9 9 13 13 13 13 15 15 13 13 15 15 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 7 9 21 4 8 22 16 17 15 15 3 8 22 3 8 22 6 33 6 33 6 34 4 33 5 34 2 9 21 2 9 21 2 9 21 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 3 4 22 3 4 22 3 4 22 18 35 18 35 19 36 19 36 20 37 20 37 20 38 20 38 1 19 1 19 1 18 1 59.9153 -170.8611 -59.1255 -70.4451 165.374 46.7994 174.6899 -6.1174 177.538 -0.277 125.991 -114.8936 5.7324 -56.6629 62.4526 -176.9214 -0.0007 -179.3995 -177.5913 3.0099 0.474 179.9881 0.2692 179.6393 -0.4797 -179.9848 -68.178 167.8398 52.2461 51.1862 -72.7959 171.6104 174.4418 50.4596 -65.1341 -58.6898 62.661 -178.2832 179.3207 -59.3285 59.7273 59.7647 -178.8846 -59.8288 -172.4134 68.4991 -53.4282 -54.057 -173.1445 64.9282 64.3959 -54.6916 -176.6189 50.5427 -70.9532 169.7798 -65.9695 172.5346 53.2676 175.3677 53.8718 -65.3952 59.5667 -61.5877 179.4227 -173.3824 65.4633 -53.5264 -56.003 -177.1573 63.853 178.8217 -0.9645 -0.4108 179.803 -178.7712 1.4673 0.3799 -179.3816 0.2088 -179.8809 179.9922 -0.0974 -0.152 -179.9957 179.6172 -0.2266 179.8814 0.0192 -0.0286 -179.8907 -179.9092 -0.0473 -0.067 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 556 A 556 881 576 78 78 1718.3470149001 38 38 38 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 -0.0450424546 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 8.567111 0.000000 5.914946 2.705829 0.000000 6.987475 2.904423 2.358215 0.000000 7.141677 4.150576 3.464609 1.364445 0.000000 7.887644 4.205184 4.212141 2.190520 2.261059 0.000000 9.383818 2.491334 3.804419 3.198101 3.777128 4.761556 0.000000 8.170740 1.431221 2.362237 2.521810 3.544354 4.366197 1.558410 0.000000 6.813818 2.380935 1.420364 1.463094 2.463980 3.618068 2.630857 1.534939 0.000000 10.553871 3.006607 4.822224 4.628560 5.310622 6.086989 1.543400 2.492207 3.909542 0.000000 9.976399 2.957371 4.544900 3.147066 3.498279 4.004777 1.538891 2.579420 3.287879 2.503947 0.000000 9.226112 3.820152 4.271370 3.665527 3.807230 5.402039 1.538922 2.536497 3.019479 2.498600 2.522284 0.000000 7.456942 2.982331 3.023608 1.346725 2.215600 1.325329 3.919453 3.223847 2.538025 5.184176 3.499205 4.720133 0.000000 4.538087 4.062499 1.381350 3.003056 3.769737 4.621297 5.002215 3.668148 2.427457 6.109829 5.681914 5.200268 3.663207 0.000000 7.669652 4.705875 4.340025 2.093901 1.318915 1.364615 4.616891 4.437778 3.499694 6.087570 3.938817 4.866350 2.103549 4.605226 0.000000 4.025407 4.789277 2.341071 4.208411 5.058995 5.549333 6.136806 4.676967 3.661156 7.083766 6.845309 6.458491 4.582284 1.397235 5.739556 0.000000 4.034237 5.007199 2.460597 3.174790 3.413432 4.686659 5.410170 4.352904 2.894236 6.689600 5.988787 5.267750 4.038604 1.394565 4.304860 2.421747 0.000000 2.735038 6.158543 3.630896 5.243772 5.871286 6.396578 7.385709 5.981113 4.837535 8.392334 8.065184 7.555902 5.613507 2.415657 6.486912 1.388989 2.800603 0.000000 2.733133 6.332682 3.709481 4.458009 4.531051 5.665034 6.797406 5.734191 4.287924 8.066487 7.355600 6.570079 5.180374 2.410599 5.260155 2.787444 1.396105 2.422811 0.000000 1.768802 6.806065 4.146715 5.330379 5.636254 6.433831 7.654414 6.409840 5.072579 8.810341 8.271786 7.588613 5.853754 2.769286 6.266367 2.397902 2.406677 1.392880 1.387761 0.000000 8.107212 2.072793 2.483401 3.393745 4.376684 5.369150 2.152592 1.096981 2.088845 2.609301 3.490834 2.774964 4.180898 3.712187 5.387975 4.581785 4.480768 5.870901 5.795293 6.370318 0.000000 6.669089 3.325900 2.077482 2.053255 2.480320 4.210980 2.828065 2.153548 1.087906 4.148630 3.628784 2.617730 3.348658 2.659732 3.738459 4.002767 2.677346 5.006601 4.027188 5.000106 2.422343 0.000000 10.401258 3.377763 4.823313 5.103101 5.837678 6.797481 2.190163 2.720623 4.106060 1.094319 3.471200 2.745381 5.786491 6.058272 6.756058 6.945023 6.683521 8.227363 8.011834 8.684775 2.370102 4.230210 0.000000 10.902125 2.723099 5.019782 4.877813 5.722693 6.102677 2.204063 2.770218 4.271957 1.094874 2.764951 3.475679 5.164819 6.379411 6.339154 7.224650 7.121875 8.584739 8.502750 9.137497 2.978871 4.747404 1.773911 0.000000 11.432438 4.001637 5.797919 5.336719 5.818330 6.645716 2.172926 3.457187 4.759517 1.093187 2.731759 2.725962 5.897756 7.045138 6.541522 8.087311 7.501934 9.370683 8.874659 9.705965 3.623342 4.870642 1.771173 1.760571 0.000000 10.946205 3.931306 5.581931 4.157386 4.296816 4.850901 2.161285 3.511851 4.287877 2.674721 1.093869 2.784584 4.512504 6.703521 4.673811 7.895621 6.930086 9.103510 8.283730 9.259413 4.287827 4.477434 3.693541 3.009107 2.442561 0.000000 9.434034 3.393921 4.421196 2.560359 2.585843 3.216232 2.200617 2.927480 3.097204 3.475992 1.090741 2.755652 2.961130 5.372096 2.939002 6.609180 5.478187 7.726864 6.787569 7.788708 3.920465 3.349167 4.343509 3.805817 3.712853 1.760212 0.000000 10.234931 2.602252 4.661489 3.363548 3.961264 3.865722 2.186673 2.793288 3.613841 2.795235 1.092232 3.482974 3.311484 5.869899 4.166147 6.894533 6.360968 8.164116 7.722450 8.512182 3.750989 4.218258 3.800193 2.610888 3.146752 1.767325 1.770975 0.000000 8.921170 4.095937 4.175524 4.154400 4.408680 6.114759 2.188661 2.716490 3.168817 2.798778 3.484683 1.094795 5.299305 5.023811 5.590034 6.200320 5.126483 7.257664 6.367402 7.314795 2.513513 2.612980 2.597935 3.809695 3.154818 3.801502 3.757927 4.337908 0.000000 8.640158 4.169188 4.142613 3.175444 2.986846 4.845700 2.195460 2.889947 2.811181 3.469149 2.742021 1.092484 4.336846 4.863127 4.096499 6.212097 4.680940 7.198068 5.929377 7.062356 3.300376 2.212126 3.786844 4.348493 3.703552 3.099516 2.523335 3.748692 1.773966 0.000000 10.245118 4.638878 5.355586 4.583609 4.571060 6.103226 2.166395 3.481214 4.082798 2.668085 2.799060 1.093418 5.552529 6.288279 5.515366 7.551821 6.299050 8.640761 7.573524 8.635229 3.705591 3.680720 2.990220 3.692350 2.435230 2.616013 3.130904 3.807381 1.768841 1.763338 0.000000 9.393929 0.963993 3.523312 3.823665 5.013071 5.030697 2.659440 1.964235 3.225264 2.638183 3.190440 4.085420 3.865794 4.894197 5.553623 5.529370 5.882581 6.915497 7.204728 7.634648 2.315354 4.067607 2.973044 2.080546 3.630459 3.994518 3.874014 2.728642 4.316110 4.640775 4.763504 0.000000 7.679372 2.554721 2.998842 2.133511 3.240954 2.150699 4.156410 3.247424 2.866683 5.191179 3.848899 5.197342 1.076243 3.779440 3.158788 4.442515 4.480018 5.568242 5.599808 6.054540 4.123292 3.862555 5.749722 4.971645 6.002434 4.889525 3.584250 3.401842 5.693154 5.006455 6.049646 3.370000 0.000000 8.120455 5.746377 5.349789 3.134761 2.098019 2.155775 5.431940 5.421878 4.485770 6.901771 4.635808 5.514389 3.144516 5.493340 1.078809 6.622723 4.997484 7.241797 5.792443 6.863504 6.362195 4.575027 7.604821 7.201994 7.240290 5.201429 3.568139 4.929197 6.282473 4.648972 6.035861 6.566671 4.170951 0.000000 4.886757 4.506825 2.525446 4.575467 5.622561 5.860710 6.191043 4.651389 3.942035 6.954036 6.928829 6.718069 4.774482 2.145903 6.248169 1.083166 3.396771 2.151866 3.870518 3.386393 4.488801 4.473728 6.783218 6.953381 8.009019 7.989459 6.836087 6.841219 6.452241 6.627383 7.800819 5.129486 4.392790 7.204464 0.000000 4.869090 4.956734 2.762834 2.767563 2.663340 4.350072 4.895149 4.108294 2.629882 6.274797 5.389078 4.563804 3.841732 2.168600 3.698263 3.411862 1.080400 3.880733 2.135982 3.376916 4.354838 2.137897 6.350432 6.813419 6.975900 6.248280 4.788519 5.900979 4.527760 3.836041 5.532081 5.832316 4.495019 4.308843 4.302579 0.000000 2.876624 6.864041 4.488932 6.199695 6.891685 7.241679 8.278815 6.818734 5.781087 9.196923 8.974543 8.523563 6.449214 3.398011 7.441847 2.148376 3.883044 1.082443 3.403591 2.156461 6.652108 6.016229 8.989765 9.316974 10.209031 10.028005 8.682909 8.999595 8.191163 8.220873 9.612744 7.560168 6.280102 8.200997 2.484224 4.963140 0.000000 2.875018 7.138491 4.600732 4.989648 4.769240 6.063458 7.329345 6.430406 4.950995 8.663237 7.817109 6.923322 5.768801 3.391120 5.458438 3.869970 2.149075 3.404262 1.082529 2.151595 6.532732 4.526571 8.636756 9.181558 9.388773 8.674591 7.154279 8.277674 6.750318 6.166257 7.854284 8.024000 6.328179 5.806833 4.953037 2.450336 4.298700 0.000000 C14H18ClN3O2 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 0 277.6216999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;4;5;6;2;3;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nCl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.8502,-.063,.4671;2.3933,-1.0363,-1.6525;-.1081,-.9727,-.6229;1.019,1.0484,-.1691;.9845,1.9764,.8306;1.2383,2.9794,-1.1798;3.5019,-.8273,.5687;2.2142,-1.171,-.239;.9474,-.3835,.1228;4.5349,-1.9313,.2585;4.1042,.534,.1786;3.1995,-.8582,2.0773;1.1705,1.6675,-1.3554;-1.4224,-.6954,-.3006;1.1256,3.1113,.1737;-2.3677,-1.2386,-1.1744;-1.8317,.0477,.8063;-3.7241,-1.0497,-.9424;-3.1948,.2386,1.04;-4.1244,-.3098,.1677;1.9536,-2.2098,-.0014;.767,-.4678,1.1924;4.1512,-2.9188,.5328;4.8118,-1.9531,-.8005;5.451,-1.7523,.8276;5.0704,.6557,.6767;3.4742,1.3714,.4813;4.2716,.5994,-.8988;2.6951,-1.787,2.3627;2.5741,-.0174,2.3862;4.1348,-.7976,2.6404;3.0951,-1.6352,-1.9322;1.2151,1.1385,-2.2917;1.1406,4.0632,.6811;-2.0305,-1.8101,-2.0305;-1.1221,.4871,1.4923;-4.4568,-1.4721,-1.618;-3.5163,.8149,1.8982; 0.6206379 0.1553539 0.1425754 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= 556 RedAO= T EigKep= 1.05D-06 NBF= 556 NBsUse= 555 1.00D-06 EigRej= 5.18D-07 NBFU= 555 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= 572 572 572 572 572 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1319.53130136249 -1319.53130136 1 1.314779790409e+03 -6.531599996701e+03 2.178978627577e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774194403 LenY= 3773862051 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= 38. Will process 39 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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. 11759 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3774873600 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= 820000000 NMat= 114 IRICut= 285 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 3.72D-14 1.00D-09 XBig12= 2.05D+02 7.51D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 3.72D-14 1.00D-09 XBig12= 3.91D+01 1.57D+00. 114 vectors produced by pass 2 Test12= 3.72D-14 1.00D-09 XBig12= 3.11D-01 6.22D-02. 114 vectors produced by pass 3 Test12= 3.72D-14 1.00D-09 XBig12= 1.19D-03 3.97D-03. 114 vectors produced by pass 4 Test12= 3.72D-14 1.00D-09 XBig12= 3.04D-06 2.36D-04. 101 vectors produced by pass 5 Test12= 3.72D-14 1.00D-09 XBig12= 6.24D-09 9.76D-06. 40 vectors produced by pass 6 Test12= 3.72D-14 1.00D-09 XBig12= 8.25D-12 3.34D-07. 3 vectors produced by pass 7 Test12= 3.72D-14 1.00D-09 XBig12= 1.03D-14 1.27D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 714 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 286.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 318.912 -1.542 265.783 -5.949 25.774 275.552 321.091 -2.984 276.072 -7.549 30.820 297.414 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT74241.100S Wed Sep 1 00:39:35 2021 -101.55794 -19.17301 -19.13352 -14.40863 -14.35125 -14.31918 -10.28725 -10.25035 -10.24650 -10.23833 -10.23515 -10.22825 -10.19218 -10.19189 -10.18748 -10.18725 -10.18568 -10.15281 -10.15250 -10.14869 -9.47249 -7.23692 -7.22740 -7.22713 -1.10649 -1.07928 -1.03577 -0.91613 -0.89701 -0.85921 -0.84065 -0.82015 -0.77322 -0.76544 -0.72450 -0.68306 -0.68201 -0.67264 -0.64192 -0.63630 -0.61992 -0.59305 -0.57237 -0.55395 -0.53934 -0.51063 -0.50388 -0.49166 -0.48275 -0.47655 -0.46346 -0.45304 -0.44590 -0.43915 -0.43482 -0.42834 -0.42382 -0.41766 -0.39592 -0.38999 -0.38827 -0.37967 -0.37526 -0.36980 -0.36175 -0.35620 -0.34788 -0.34142 -0.32783 -0.32441 -0.32356 -0.32191 -0.30374 -0.29947 -0.28697 -0.28216 -0.27350 -0.23851 -0.03037 -0.01841 -0.01672 0.00286 0.00715 0.01107 0.02057 0.02264 0.02392 0.03217 0.03465 0.04197 0.04255 0.04573 0.05116 0.05621 0.05720 0.05957 0.06601 0.07157 0.07294 0.07438 0.08020 0.08298 0.08448 0.09050 0.09405 0.10063 0.10472 0.10822 0.11208 0.11385 0.11788 0.12002 0.12394 0.12895 0.13117 0.13399 0.13695 0.14192 0.14411 0.14700 0.15054 0.15491 0.15529 0.15862 0.16242 0.16444 0.17052 0.17230 0.17915 0.18181 0.18597 0.18704 0.19156 0.19333 0.19704 0.20427 0.20492 0.20799 0.20998 0.21261 0.21352 0.21577 0.21861 0.22101 0.22265 0.22375 0.22826 0.23183 0.23628 0.23776 0.24149 0.24309 0.24662 0.24782 0.25418 0.25493 0.25915 0.26325 0.26387 0.26570 0.27078 0.27485 0.27622 0.28239 0.28513 0.28922 0.29311 0.29519 0.29941 0.30161 0.30525 0.30727 0.31014 0.31779 0.32322 0.32531 0.33370 0.33796 0.34207 0.34575 0.35108 0.35645 0.36056 0.36931 0.37353 0.38368 0.38400 0.39515 0.39996 0.41112 0.42115 0.42918 0.43240 0.43313 0.44211 0.44934 0.45411 0.45871 0.46003 0.46361 0.47212 0.48824 0.49267 0.49946 0.51244 0.51599 0.52655 0.53388 0.53662 0.54850 0.55444 0.56127 0.56417 0.56847 0.57764 0.59078 0.59188 0.59414 0.60191 0.60544 0.61319 0.61754 0.62234 0.62512 0.63070 0.63909 0.64615 0.65446 0.66372 0.66633 0.67247 0.68020 0.68111 0.68453 0.69728 0.69792 0.70273 0.70900 0.71123 0.72239 0.72576 0.73435 0.73929 0.74250 0.74814 0.75244 0.76280 0.76770 0.77310 0.78503 0.79069 0.79325 0.80455 0.80978 0.81972 0.82870 0.83869 0.84423 0.85228 0.85454 0.85698 0.86037 0.86681 0.86910 0.88363 0.88682 0.90098 0.91102 0.91379 0.92041 0.92941 0.93826 0.94482 0.95334 0.96488 0.97401 0.98935 1.00172 1.01055 1.01290 1.02817 1.03397 1.04502 1.04983 1.06020 1.06506 1.06907 1.07608 1.09458 1.09827 1.10398 1.11397 1.12730 1.13967 1.15312 1.17012 1.17880 1.19705 1.20190 1.20461 1.21981 1.22973 1.24454 1.25824 1.26845 1.29158 1.29418 1.30629 1.31290 1.32453 1.34071 1.34847 1.36469 1.37509 1.37829 1.41633 1.42811 1.43399 1.45831 1.46821 1.47271 1.48166 1.49646 1.50164 1.50874 1.51486 1.52857 1.53380 1.54541 1.55161 1.56038 1.56455 1.57410 1.58881 1.60283 1.61104 1.61374 1.61827 1.62408 1.62772 1.63855 1.64737 1.65511 1.66485 1.67643 1.68476 1.68917 1.69393 1.70237 1.71932 1.72676 1.73336 1.73767 1.74978 1.75628 1.76924 1.76990 1.78210 1.78597 1.78957 1.81006 1.82058 1.82311 1.84283 1.85205 1.86366 1.87224 1.88218 1.88546 1.90365 1.90956 1.91371 1.92554 1.93004 1.95584 1.96553 1.97572 1.98475 2.00294 2.01684 2.02771 2.03289 2.04811 2.06260 2.06716 2.07331 2.08373 2.09926 2.11771 2.12326 2.13074 2.13916 2.15924 2.18198 2.18888 2.20859 2.22139 2.23595 2.25577 2.26461 2.28540 2.28782 2.30800 2.31738 2.32524 2.34712 2.35601 2.36539 2.37893 2.40047 2.42243 2.42867 2.43619 2.45121 2.46020 2.47087 2.47655 2.48264 2.49854 2.53144 2.53901 2.54248 2.54389 2.55301 2.57682 2.58340 2.58991 2.59238 2.61005 2.61949 2.63345 2.64246 2.65806 2.66021 2.66195 2.66993 2.68382 2.69450 2.70495 2.71105 2.71773 2.73411 2.75225 2.75515 2.76175 2.76582 2.78027 2.79677 2.80359 2.80955 2.81564 2.82566 2.83796 2.84308 2.86589 2.87258 2.90151 2.91256 2.92296 2.92920 2.93429 2.93626 2.95993 2.97479 3.00060 3.02251 3.03015 3.05210 3.07094 3.08546 3.09465 3.11193 3.13392 3.14511 3.16013 3.18256 3.19111 3.20311 3.20998 3.24150 3.28123 3.29313 3.29640 3.32853 3.36573 3.37529 3.41610 3.44927 3.50239 3.53897 3.59042 3.60894 3.64701 3.65233 3.69408 3.72462 3.79323 3.80330 3.80591 3.81183 3.82823 3.84006 3.84774 3.86658 3.91339 3.92717 3.94742 3.96971 3.99805 4.04101 4.07437 4.13903 4.16268 4.17758 4.20970 4.24815 4.29769 4.30508 4.34910 4.48517 4.66180 4.80151 4.84435 5.05633 5.11156 5.13625 5.42703 5.44968 5.46544 5.68264 5.82330 9.77384 23.58138 23.78462 23.80662 23.82463 23.91306 23.94683 23.96525 23.97606 23.98462 23.99841 24.02298 24.03712 24.09536 24.17341 25.82754 26.12739 26.59370 35.50339 35.53549 35.68961 49.94506 49.99593 215.76471 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 Cl O O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.326829 -0.369646 0.034727 0.267206 -0.263165 -0.211784 0.397976 -0.146774 -0.602319 -0.550188 -0.621010 -0.584352 -0.058953 -0.335873 -0.116910 -0.286164 -0.008544 -0.741443 -0.467590 1.033961 0.192537 0.243640 0.156547 0.151422 0.162645 0.159968 0.153884 0.168161 0.162654 0.150782 0.163472 0.316433 0.202774 0.182016 0.173658 0.188476 0.188710 0.186235 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl O O N N N C C C C C C C C C C C C C C 0.326829 -0.053213 0.034727 0.267206 -0.263165 -0.211784 0.397976 0.045763 -0.358679 -0.079574 -0.138996 -0.107445 0.143821 -0.335873 0.065105 -0.112506 0.179933 -0.552733 -0.281355 1.033961 -0.00000 1.81496681e+00 -1.93637156e+00 6.66386003e-01 3.18912428e+02 -1.54167587e+00 2.65783258e+02 -5.94903069e+00 2.57737188e+01 2.75552383e+02 0.0013 0.0020 0.0023 4.1618 5.2755 12.3626 19.0399 46.2663 53.1323 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.3078 46.1024 53.0914 70.0093 78.7354 92.8032 99.7434 146.8177 188.7781 198.3867 202.6372 227.1286 239.1780 263.5362 274.2682 290.3363 303.2659 320.4930 324.4254 342.2532 374.1178 381.9870 406.7212 416.8918 425.6964 468.7568 514.3631 547.6084 561.4014 633.3675 642.2182 657.9770 684.5874 708.2176 716.2459 769.0324 811.6912 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5.7898 1.7884 1.6795 1.3352 1.2354 1.3464 2.7366 3.9398 3.5597 1.8120 2.3746 2.1516 2.7611 3.2432 2.1954 1.3200 2.8730 1.4909 1.7032 2.3280 2.2457 2.6819 1.4264 2.2979 2.5741 7.5937 1.3503 1.9992 1.7367 1.3061 1.2342 1.8191 1.2861 1.2256 1.6017 2.7602 1.1193 1.0450 2.1442 1.0513 1.0565 1.0612 1.0580 2.1304 3.7384 6.0800 6.4937 1.0419 1.0739 1.0395 1.0394 1.1016 1.1020 1.1016 1.1000 1.1014 1.1001 1.0863 1.0897 1.0915 1.0958 1.0930 1.0966 1.0997 1.0664 0.0014 0.0054 0.0066 0.0121 0.0183 0.0236 0.0332 0.0696 0.1251 0.0949 0.0295 0.1595 0.0434 0.0616 0.1125 0.1180 0.0979 0.1654 0.1894 0.2099 0.4508 0.2035 0.2338 0.7531 0.3246 0.4024 0.4124 0.5054 1.0377 1.0694 1.6022 1.6945 0.9121 1.4208 1.1523 1.5757 1.1982 0.5509 0.6817 1.9988 0.6933 1.5251 0.6915 2.9932 0.9390 0.8905 0.7146 0.6883 0.7564 1.5708 2.4166 2.2319 1.1528 1.5408 1.4373 1.9537 2.3152 1.6604 1.0155 2.4277 1.2848 1.4783 2.0377 2.0022 2.4295 1.3062 2.1893 2.5573 7.8082 1.4147 2.1550 1.9337 1.4972 1.4232 2.1095 1.5033 1.4704 1.9320 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AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;4;5;6;2;3;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nCl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.7245,-.3469,.4194;2.5519,-.7415,-1.7582;.0448,-.9148,-.7551;1.1155,1.03,.0403;1.0516,1.7765,1.1806;1.2881,3.1078,-.6315;3.6441,-.8788,.4768;2.3698,-1.1153,-.3887;1.0808,-.4319,.0881;4.7076,-1.8886,-.0041;4.2117,.5435,.3251;3.3355,-1.1693,1.9562;1.2561,1.8425,-1.0245;-1.2779,-.7289,-.4029;1.1655,3.0085,.7239;-2.2043,-1.1422,-1.3638;-1.712,-.1921,.8088;-3.5663,-1.0295,-1.1158;-3.0808,-.0778,1.0587;-3.9914,-.4961,.0986;2.1359,-2.1854,-.3304;.8977,-.6985,1.1269;4.349,-2.9175,.0978;4.9899,-1.7259,-1.0494;5.6159,-1.7841,.5951;5.172,.6048,.8453;3.5582,1.3021,.7578;4.3823,.7925,-.7246;2.8547,-2.1453,2.0778;2.6864,-.4082,2.3955;4.2662,-1.1799,2.53;3.2707,-1.267,-2.1275;1.3192,1.4789,-2.0355;1.1527,3.8622,1.3834;-1.8479,-1.5537,-2.3002;-1.0176,.1443,1.565;-4.2842,-1.3514,-1.8592;-3.4215,.3384,1.9982; Gaussian 16 1-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C14H18ClN3O2)] 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 0 277.6216999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;4;5;6;2;3;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nCl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.7245,-.3469,.4194;2.5519,-.7415,-1.7582;.0448,-.9148,-.7551;1.1155,1.03,.0403;1.0516,1.7765,1.1806;1.2881,3.1078,-.6315;3.6441,-.8788,.4768;2.3698,-1.1153,-.3887;1.0808,-.4319,.0881;4.7076,-1.8886,-.0041;4.2117,.5435,.3251;3.3355,-1.1693,1.9562;1.2561,1.8425,-1.0245;-1.2779,-.7289,-.4029;1.1655,3.0085,.7239;-2.2043,-1.1422,-1.3638;-1.712,-.1921,.8088;-3.5663,-1.0295,-1.1158;-3.0808,-.0778,1.0587;-3.9914,-.4961,.0986;2.1359,-2.1854,-.3304;.8977,-.6985,1.1269;4.349,-2.9175,.0978;4.9899,-1.7259,-1.0494;5.6159,-1.7841,.5951;5.172,.6048,.8453;3.5582,1.3021,.7578;4.3823,.7925,-.7246;2.8547,-2.1453,2.0778;2.6864,-.4082,2.3955;4.2662,-1.1799,2.53;3.2707,-1.267,-2.1275;1.3192,1.4789,-2.0355;1.1527,3.8622,1.3834;-1.8479,-1.5537,-2.3002;-1.0176,.1443,1.565;-4.2842,-1.3514,-1.8592;-3.4215,.3384,1.9982; oldchk=/home/paulapla/almacen/ADAMA/censo_results/triadimenol_RR/water/CONF17/o #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 triadimenol_RR CONF17 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 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 556 A 556 881 576 78 78 1718.3470149001 38 38 38 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 -0.0450424546 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 8.567111 0.000000 5.914946 2.705829 0.000000 6.987475 2.904423 2.358215 0.000000 7.141677 4.150576 3.464609 1.364445 0.000000 7.887644 4.205184 4.212141 2.190520 2.261059 0.000000 9.383818 2.491334 3.804419 3.198101 3.777128 4.761556 0.000000 8.170740 1.431221 2.362237 2.521810 3.544354 4.366197 1.558410 0.000000 6.813818 2.380935 1.420364 1.463094 2.463980 3.618068 2.630857 1.534939 0.000000 10.553871 3.006607 4.822224 4.628560 5.310622 6.086989 1.543400 2.492207 3.909542 0.000000 9.976399 2.957371 4.544900 3.147066 3.498279 4.004777 1.538891 2.579420 3.287879 2.503947 0.000000 9.226112 3.820152 4.271370 3.665527 3.807230 5.402039 1.538922 2.536497 3.019479 2.498600 2.522284 0.000000 7.456942 2.982331 3.023608 1.346725 2.215600 1.325329 3.919453 3.223847 2.538025 5.184176 3.499205 4.720133 0.000000 4.538087 4.062499 1.381350 3.003056 3.769737 4.621297 5.002215 3.668148 2.427457 6.109829 5.681914 5.200268 3.663207 0.000000 7.669652 4.705875 4.340025 2.093901 1.318915 1.364615 4.616891 4.437778 3.499694 6.087570 3.938817 4.866350 2.103549 4.605226 0.000000 4.025407 4.789277 2.341071 4.208411 5.058995 5.549333 6.136806 4.676967 3.661156 7.083766 6.845309 6.458491 4.582284 1.397235 5.739556 0.000000 4.034237 5.007199 2.460597 3.174790 3.413432 4.686659 5.410170 4.352904 2.894236 6.689600 5.988787 5.267750 4.038604 1.394565 4.304860 2.421747 0.000000 2.735038 6.158543 3.630896 5.243772 5.871286 6.396578 7.385709 5.981113 4.837535 8.392334 8.065184 7.555902 5.613507 2.415657 6.486912 1.388989 2.800603 0.000000 2.733133 6.332682 3.709481 4.458009 4.531051 5.665034 6.797406 5.734191 4.287924 8.066487 7.355600 6.570079 5.180374 2.410599 5.260155 2.787444 1.396105 2.422811 0.000000 1.768802 6.806065 4.146715 5.330379 5.636254 6.433831 7.654414 6.409840 5.072579 8.810341 8.271786 7.588613 5.853754 2.769286 6.266367 2.397902 2.406677 1.392880 1.387761 0.000000 8.107212 2.072793 2.483401 3.393745 4.376684 5.369150 2.152592 1.096981 2.088845 2.609301 3.490834 2.774964 4.180898 3.712187 5.387975 4.581785 4.480768 5.870901 5.795293 6.370318 0.000000 6.669089 3.325900 2.077482 2.053255 2.480320 4.210980 2.828065 2.153548 1.087906 4.148630 3.628784 2.617730 3.348658 2.659732 3.738459 4.002767 2.677346 5.006601 4.027188 5.000106 2.422343 0.000000 10.401258 3.377763 4.823313 5.103101 5.837678 6.797481 2.190163 2.720623 4.106060 1.094319 3.471200 2.745381 5.786491 6.058272 6.756058 6.945023 6.683521 8.227363 8.011834 8.684775 2.370102 4.230210 0.000000 10.902125 2.723099 5.019782 4.877813 5.722693 6.102677 2.204063 2.770218 4.271957 1.094874 2.764951 3.475679 5.164819 6.379411 6.339154 7.224650 7.121875 8.584739 8.502750 9.137497 2.978871 4.747404 1.773911 0.000000 11.432438 4.001637 5.797919 5.336719 5.818330 6.645716 2.172926 3.457187 4.759517 1.093187 2.731759 2.725962 5.897756 7.045138 6.541522 8.087311 7.501934 9.370683 8.874659 9.705965 3.623342 4.870642 1.771173 1.760571 0.000000 10.946205 3.931306 5.581931 4.157386 4.296816 4.850901 2.161285 3.511851 4.287877 2.674721 1.093869 2.784584 4.512504 6.703521 4.673811 7.895621 6.930086 9.103510 8.283730 9.259413 4.287827 4.477434 3.693541 3.009107 2.442561 0.000000 9.434034 3.393921 4.421196 2.560359 2.585843 3.216232 2.200617 2.927480 3.097204 3.475992 1.090741 2.755652 2.961130 5.372096 2.939002 6.609180 5.478187 7.726864 6.787569 7.788708 3.920465 3.349167 4.343509 3.805817 3.712853 1.760212 0.000000 10.234931 2.602252 4.661489 3.363548 3.961264 3.865722 2.186673 2.793288 3.613841 2.795235 1.092232 3.482974 3.311484 5.869899 4.166147 6.894533 6.360968 8.164116 7.722450 8.512182 3.750989 4.218258 3.800193 2.610888 3.146752 1.767325 1.770975 0.000000 8.921170 4.095937 4.175524 4.154400 4.408680 6.114759 2.188661 2.716490 3.168817 2.798778 3.484683 1.094795 5.299305 5.023811 5.590034 6.200320 5.126483 7.257664 6.367402 7.314795 2.513513 2.612980 2.597935 3.809695 3.154818 3.801502 3.757927 4.337908 0.000000 8.640158 4.169188 4.142613 3.175444 2.986846 4.845700 2.195460 2.889947 2.811181 3.469149 2.742021 1.092484 4.336846 4.863127 4.096499 6.212097 4.680940 7.198068 5.929377 7.062356 3.300376 2.212126 3.786844 4.348493 3.703552 3.099516 2.523335 3.748692 1.773966 0.000000 10.245118 4.638878 5.355586 4.583609 4.571060 6.103226 2.166395 3.481214 4.082798 2.668085 2.799060 1.093418 5.552529 6.288279 5.515366 7.551821 6.299050 8.640761 7.573524 8.635229 3.705591 3.680720 2.990220 3.692350 2.435230 2.616013 3.130904 3.807381 1.768841 1.763338 0.000000 9.393929 0.963993 3.523312 3.823665 5.013071 5.030697 2.659440 1.964235 3.225264 2.638183 3.190440 4.085420 3.865794 4.894197 5.553623 5.529370 5.882581 6.915497 7.204728 7.634648 2.315354 4.067607 2.973044 2.080546 3.630459 3.994518 3.874014 2.728642 4.316110 4.640775 4.763504 0.000000 7.679372 2.554721 2.998842 2.133511 3.240954 2.150699 4.156410 3.247424 2.866683 5.191179 3.848899 5.197342 1.076243 3.779440 3.158788 4.442515 4.480018 5.568242 5.599808 6.054540 4.123292 3.862555 5.749722 4.971645 6.002434 4.889525 3.584250 3.401842 5.693154 5.006455 6.049646 3.370000 0.000000 8.120455 5.746377 5.349789 3.134761 2.098019 2.155775 5.431940 5.421878 4.485770 6.901771 4.635808 5.514389 3.144516 5.493340 1.078809 6.622723 4.997484 7.241797 5.792443 6.863504 6.362195 4.575027 7.604821 7.201994 7.240290 5.201429 3.568139 4.929197 6.282473 4.648972 6.035861 6.566671 4.170951 0.000000 4.886757 4.506825 2.525446 4.575467 5.622561 5.860710 6.191043 4.651389 3.942035 6.954036 6.928829 6.718069 4.774482 2.145903 6.248169 1.083166 3.396771 2.151866 3.870518 3.386393 4.488801 4.473728 6.783218 6.953381 8.009019 7.989459 6.836087 6.841219 6.452241 6.627383 7.800819 5.129486 4.392790 7.204464 0.000000 4.869090 4.956734 2.762834 2.767563 2.663340 4.350072 4.895149 4.108294 2.629882 6.274797 5.389078 4.563804 3.841732 2.168600 3.698263 3.411862 1.080400 3.880733 2.135982 3.376916 4.354838 2.137897 6.350432 6.813419 6.975900 6.248280 4.788519 5.900979 4.527760 3.836041 5.532081 5.832316 4.495019 4.308843 4.302579 0.000000 2.876624 6.864041 4.488932 6.199695 6.891685 7.241679 8.278815 6.818734 5.781087 9.196923 8.974543 8.523563 6.449214 3.398011 7.441847 2.148376 3.883044 1.082443 3.403591 2.156461 6.652108 6.016229 8.989765 9.316974 10.209031 10.028005 8.682909 8.999595 8.191163 8.220873 9.612744 7.560168 6.280102 8.200997 2.484224 4.963140 0.000000 2.875018 7.138491 4.600732 4.989648 4.769240 6.063458 7.329345 6.430406 4.950995 8.663237 7.817109 6.923322 5.768801 3.391120 5.458438 3.869970 2.149075 3.404262 1.082529 2.151595 6.532732 4.526571 8.636756 9.181558 9.388773 8.674591 7.154279 8.277674 6.750318 6.166257 7.854284 8.024000 6.328179 5.806833 4.953037 2.450336 4.298700 0.000000 C14H18ClN3O2 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 0 277.6216999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;4;5;6;2;3;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nCl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.8502,-.063,.4671;2.3933,-1.0363,-1.6525;-.1081,-.9727,-.6229;1.019,1.0484,-.1691;.9845,1.9764,.8306;1.2383,2.9794,-1.1798;3.5019,-.8273,.5687;2.2142,-1.171,-.239;.9474,-.3835,.1228;4.5349,-1.9313,.2585;4.1042,.534,.1786;3.1995,-.8582,2.0773;1.1705,1.6675,-1.3554;-1.4224,-.6954,-.3006;1.1256,3.1113,.1737;-2.3677,-1.2386,-1.1744;-1.8317,.0477,.8063;-3.7241,-1.0497,-.9424;-3.1948,.2386,1.04;-4.1244,-.3098,.1677;1.9536,-2.2098,-.0014;.767,-.4678,1.1924;4.1512,-2.9188,.5328;4.8118,-1.9531,-.8005;5.451,-1.7523,.8276;5.0704,.6557,.6767;3.4742,1.3714,.4813;4.2716,.5994,-.8988;2.6951,-1.787,2.3627;2.5741,-.0174,2.3862;4.1348,-.7976,2.6404;3.0951,-1.6352,-1.9322;1.2151,1.1385,-2.2917;1.1406,4.0632,.6811;-2.0305,-1.8101,-2.0305;-1.1221,.4871,1.4923;-4.4568,-1.4721,-1.618;-3.5163,.8149,1.8982; 0.6206379 0.1553539 0.1425754 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= 556 RedAO= T EigKep= 1.05D-06 NBF= 556 NBsUse= 555 1.00D-06 EigRej= 5.18D-07 NBFU= 555 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= 572 572 572 572 572 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1319.53130136246 -1319.53130136 1 1.314779790381e+03 -6.531599996961e+03 2.178978627866e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774194403 LenY= 3773862051 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. PT741.300S Wed Sep 1 00:40:27 2021 -101.55794 -19.17301 -19.13352 -14.40863 -14.35125 -14.31918 -10.28725 -10.25035 -10.24650 -10.23833 -10.23515 -10.22825 -10.19218 -10.19189 -10.18748 -10.18725 -10.18568 -10.15281 -10.15250 -10.14869 -9.47249 -7.23692 -7.22740 -7.22713 -1.10649 -1.07928 -1.03577 -0.91613 -0.89701 -0.85921 -0.84065 -0.82015 -0.77322 -0.76544 -0.72450 -0.68306 -0.68201 -0.67264 -0.64192 -0.63630 -0.61992 -0.59305 -0.57237 -0.55395 -0.53934 -0.51063 -0.50388 -0.49166 -0.48275 -0.47655 -0.46346 -0.45304 -0.44590 -0.43915 -0.43482 -0.42834 -0.42382 -0.41766 -0.39592 -0.38999 -0.38827 -0.37967 -0.37526 -0.36980 -0.36175 -0.35620 -0.34788 -0.34142 -0.32783 -0.32441 -0.32356 -0.32191 -0.30374 -0.29947 -0.28697 -0.28216 -0.27350 -0.23851 -0.03037 -0.01841 -0.01672 0.00286 0.00715 0.01107 0.02057 0.02264 0.02392 0.03217 0.03465 0.04197 0.04255 0.04573 0.05116 0.05621 0.05720 0.05957 0.06601 0.07157 0.07294 0.07438 0.08020 0.08298 0.08448 0.09050 0.09405 0.10063 0.10472 0.10822 0.11208 0.11385 0.11788 0.12002 0.12394 0.12895 0.13117 0.13399 0.13695 0.14192 0.14411 0.14700 0.15054 0.15491 0.15529 0.15862 0.16242 0.16444 0.17052 0.17230 0.17915 0.18181 0.18597 0.18704 0.19156 0.19333 0.19704 0.20427 0.20492 0.20799 0.20998 0.21261 0.21352 0.21577 0.21861 0.22101 0.22265 0.22375 0.22826 0.23183 0.23628 0.23776 0.24149 0.24309 0.24662 0.24782 0.25418 0.25493 0.25915 0.26325 0.26387 0.26570 0.27078 0.27485 0.27622 0.28239 0.28513 0.28922 0.29311 0.29519 0.29941 0.30161 0.30525 0.30727 0.31014 0.31779 0.32322 0.32531 0.33370 0.33796 0.34207 0.34575 0.35108 0.35645 0.36056 0.36931 0.37353 0.38368 0.38400 0.39515 0.39996 0.41112 0.42115 0.42918 0.43240 0.43313 0.44211 0.44934 0.45411 0.45871 0.46003 0.46361 0.47212 0.48824 0.49267 0.49946 0.51244 0.51599 0.52655 0.53388 0.53662 0.54850 0.55444 0.56127 0.56417 0.56847 0.57764 0.59078 0.59188 0.59414 0.60191 0.60544 0.61319 0.61754 0.62234 0.62512 0.63070 0.63909 0.64615 0.65446 0.66372 0.66633 0.67247 0.68020 0.68111 0.68453 0.69728 0.69792 0.70273 0.70900 0.71123 0.72239 0.72576 0.73435 0.73929 0.74250 0.74814 0.75244 0.76280 0.76770 0.77310 0.78503 0.79069 0.79325 0.80455 0.80978 0.81972 0.82870 0.83869 0.84423 0.85228 0.85454 0.85698 0.86037 0.86681 0.86910 0.88363 0.88682 0.90098 0.91102 0.91379 0.92041 0.92941 0.93826 0.94482 0.95334 0.96488 0.97401 0.98935 1.00172 1.01055 1.01290 1.02817 1.03397 1.04502 1.04983 1.06020 1.06506 1.06907 1.07608 1.09458 1.09827 1.10398 1.11397 1.12730 1.13967 1.15312 1.17012 1.17880 1.19705 1.20190 1.20461 1.21981 1.22973 1.24454 1.25824 1.26845 1.29158 1.29418 1.30629 1.31290 1.32453 1.34071 1.34847 1.36469 1.37509 1.37829 1.41633 1.42811 1.43399 1.45831 1.46821 1.47271 1.48166 1.49646 1.50164 1.50874 1.51486 1.52857 1.53380 1.54541 1.55161 1.56038 1.56455 1.57410 1.58881 1.60283 1.61104 1.61374 1.61827 1.62408 1.62772 1.63855 1.64737 1.65511 1.66485 1.67643 1.68476 1.68917 1.69393 1.70237 1.71932 1.72676 1.73336 1.73767 1.74978 1.75628 1.76924 1.76990 1.78210 1.78597 1.78957 1.81006 1.82058 1.82311 1.84283 1.85205 1.86366 1.87224 1.88218 1.88546 1.90365 1.90956 1.91371 1.92554 1.93004 1.95584 1.96553 1.97572 1.98475 2.00294 2.01684 2.02771 2.03289 2.04811 2.06260 2.06716 2.07331 2.08373 2.09926 2.11771 2.12326 2.13074 2.13916 2.15924 2.18198 2.18888 2.20859 2.22139 2.23595 2.25577 2.26461 2.28540 2.28782 2.30800 2.31738 2.32524 2.34712 2.35601 2.36539 2.37893 2.40047 2.42243 2.42867 2.43619 2.45121 2.46020 2.47087 2.47655 2.48264 2.49854 2.53144 2.53901 2.54248 2.54389 2.55301 2.57682 2.58340 2.58991 2.59238 2.61005 2.61949 2.63345 2.64246 2.65806 2.66021 2.66195 2.66993 2.68382 2.69450 2.70495 2.71105 2.71773 2.73411 2.75225 2.75515 2.76175 2.76582 2.78027 2.79677 2.80359 2.80955 2.81564 2.82566 2.83796 2.84308 2.86589 2.87258 2.90151 2.91256 2.92296 2.92920 2.93429 2.93626 2.95993 2.97479 3.00060 3.02251 3.03015 3.05210 3.07094 3.08546 3.09465 3.11193 3.13392 3.14511 3.16013 3.18256 3.19111 3.20311 3.20998 3.24150 3.28123 3.29313 3.29640 3.32853 3.36573 3.37529 3.41610 3.44927 3.50239 3.53897 3.59042 3.60894 3.64701 3.65233 3.69408 3.72462 3.79323 3.80330 3.80591 3.81183 3.82823 3.84006 3.84774 3.86658 3.91339 3.92717 3.94742 3.96971 3.99805 4.04101 4.07437 4.13903 4.16268 4.17758 4.20970 4.24815 4.29769 4.30508 4.34910 4.48517 4.66180 4.80151 4.84435 5.05633 5.11156 5.13625 5.42703 5.44968 5.46544 5.68264 5.82330 9.77384 23.58138 23.78462 23.80662 23.82463 23.91306 23.94683 23.96525 23.97606 23.98462 23.99841 24.02298 24.03712 24.09536 24.17341 25.82754 26.12739 26.59370 35.50339 35.53549 35.68961 49.94506 49.99593 215.76471 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 Cl O O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.326829 -0.369646 0.034727 0.267206 -0.263165 -0.211784 0.397976 -0.146774 -0.602319 -0.550188 -0.621010 -0.584352 -0.058953 -0.335873 -0.116911 -0.286164 -0.008544 -0.741443 -0.467590 1.033961 0.192537 0.243640 0.156547 0.151422 0.162645 0.159968 0.153884 0.168161 0.162654 0.150782 0.163472 0.316433 0.202774 0.182016 0.173658 0.188476 0.188710 0.186235 -0.00000 4.6132 -4.9218 1.6938 6.9552 -130.2170 -131.3957 -125.9960 -10.4040 4.3335 9.9762 -1.0141 -2.1928 3.2069 -10.4040 4.3335 9.9762 148.8039 -33.5398 -13.2893 2.6475 -42.4378 -21.3354 -7.4509 -22.0217 22.1754 0.1722 -8184.5152 -1633.4024 -851.0656 -108.0874 55.8297 -71.6465 165.4243 -39.5978 50.1322 -1567.9898 -1382.8091 -446.7262 105.1139 30.1401 -33.5139 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-BELVIS25 PAULAPLA 2021-09-01T00:00:00.000 0 Wavefunction triadimenol_RR CONF17 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1319.5313014 RMSD=5.323e-09 Dipole=1.8627931,-1.9736481,0.3498963 Quadrupole=-0.3706528,-4.3794201,4.7500729,-8.1304376,1.6734758,6.311581 PG=C01 [X(C14H18Cl1N3O2)] 0 -5.7244616532 -0.3469136262 0.4193562568 0 2.5519004799 -0.7414683417 -1.758151742 0 0.044830804 -0.914775735 -0.7551174233 0 1.1155081594 1.0300083838 0.0402702605 0 1.0516211228 1.7764554508 1.1806414055 0 1.2880564365 3.1078168999 -0.6315295199 0 3.6440938805 -0.8788005331 0.4767972123 0 2.3698413431 -1.115265491 -0.388654116 0 1.0807708575 -0.4318900487 0.088139621 0 4.7076035004 -1.8886300247 -0.0041134179 0 4.2116720508 0.5435327435 0.325108316 0 3.3355013354 -1.1692832722 1.9562129305 0 1.2560606132 1.8424971735 -1.0245180241 0 -1.2778706696 -0.7288683702 -0.4029430786 0 1.1655202529 3.0085215884 0.7239405375 0 -2.2042604134 -1.1421969366 -1.363789752 0 -1.7120461796 -0.1921401791 0.8087612131 0 -3.5662812318 -1.0294600433 -1.1158385137 0 -3.0808256858 -0.0778493218 1.0587385245 0 -3.9913907881 -0.4961350972 0.0986407895 0 2.1358568001 -2.1854194979 -0.3304326314 0 0.8976666393 -0.6984973343 1.1268567156 0 4.3490137151 -2.9174929337 0.0978075005 0 4.9899070871 -1.7258541338 -1.0493682443 0 5.6159250612 -1.7840575696 0.5951148702 0 5.1719731226 0.6047515574 0.8453223684 0 3.5581664806 1.3021123869 0.7577790382 0 4.3823151852 0.7924964736 -0.7245912606 0 2.8547395068 -2.1453324403 2.0777510995 0 2.6864455926 -0.4081912855 2.3955156716 0 4.2662244192 -1.1799303403 2.5299752917 0 3.2706889644 -1.2670063867 -2.1275238005 0 1.3191705117 1.4789020577 -2.0355150929 0 1.1527272255 3.8622042496 1.3834030619 0 -1.8478687119 -1.5536526341 -2.3002397574 0 -1.0176243121 0.1443098935 1.564964203 0 -4.2842454695 -1.3513503947 -1.8592069507 0 -3.4215410999 0.3383661763 1.9981780241 Gaussian 16 1-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C14H18ClN3O2)] 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 0 277.6216999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;4;5;6;2;3;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nCl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.7245,-.3469,.4194;2.5519,-.7415,-1.7582;.0448,-.9148,-.7551;1.1155,1.03,.0403;1.0516,1.7765,1.1806;1.2881,3.1078,-.6315;3.6441,-.8788,.4768;2.3698,-1.1153,-.3887;1.0808,-.4319,.0881;4.7076,-1.8886,-.0041;4.2117,.5435,.3251;3.3355,-1.1693,1.9562;1.2561,1.8425,-1.0245;-1.2779,-.7289,-.4029;1.1655,3.0085,.7239;-2.2043,-1.1422,-1.3638;-1.712,-.1921,.8088;-3.5663,-1.0295,-1.1158;-3.0808,-.0778,1.0587;-3.9914,-.4961,.0986;2.1359,-2.1854,-.3304;.8977,-.6985,1.1269;4.349,-2.9175,.0978;4.9899,-1.7259,-1.0494;5.6159,-1.7841,.5951;5.172,.6048,.8453;3.5582,1.3021,.7578;4.3823,.7925,-.7246;2.8547,-2.1453,2.0778;2.6864,-.4082,2.3955;4.2662,-1.1799,2.53;3.2707,-1.267,-2.1275;1.3192,1.4789,-2.0355;1.1527,3.8622,1.3834;-1.8479,-1.5537,-2.3002;-1.0176,.1443,1.565;-4.2842,-1.3514,-1.8592;-3.4215,.3384,1.9982; oldchk=/home/paulapla/almacen/ADAMA/censo_results/triadimenol_RR/water/CONF17/o #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 triadimenol_RR CONF17 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 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 556 A 556 881 576 78 78 1718.3470149001 38 38 38 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 -0.0450424546 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 8.567111 0.000000 5.914946 2.705829 0.000000 6.987475 2.904423 2.358215 0.000000 7.141677 4.150576 3.464609 1.364445 0.000000 7.887644 4.205184 4.212141 2.190520 2.261059 0.000000 9.383818 2.491334 3.804419 3.198101 3.777128 4.761556 0.000000 8.170740 1.431221 2.362237 2.521810 3.544354 4.366197 1.558410 0.000000 6.813818 2.380935 1.420364 1.463094 2.463980 3.618068 2.630857 1.534939 0.000000 10.553871 3.006607 4.822224 4.628560 5.310622 6.086989 1.543400 2.492207 3.909542 0.000000 9.976399 2.957371 4.544900 3.147066 3.498279 4.004777 1.538891 2.579420 3.287879 2.503947 0.000000 9.226112 3.820152 4.271370 3.665527 3.807230 5.402039 1.538922 2.536497 3.019479 2.498600 2.522284 0.000000 7.456942 2.982331 3.023608 1.346725 2.215600 1.325329 3.919453 3.223847 2.538025 5.184176 3.499205 4.720133 0.000000 4.538087 4.062499 1.381350 3.003056 3.769737 4.621297 5.002215 3.668148 2.427457 6.109829 5.681914 5.200268 3.663207 0.000000 7.669652 4.705875 4.340025 2.093901 1.318915 1.364615 4.616891 4.437778 3.499694 6.087570 3.938817 4.866350 2.103549 4.605226 0.000000 4.025407 4.789277 2.341071 4.208411 5.058995 5.549333 6.136806 4.676967 3.661156 7.083766 6.845309 6.458491 4.582284 1.397235 5.739556 0.000000 4.034237 5.007199 2.460597 3.174790 3.413432 4.686659 5.410170 4.352904 2.894236 6.689600 5.988787 5.267750 4.038604 1.394565 4.304860 2.421747 0.000000 2.735038 6.158543 3.630896 5.243772 5.871286 6.396578 7.385709 5.981113 4.837535 8.392334 8.065184 7.555902 5.613507 2.415657 6.486912 1.388989 2.800603 0.000000 2.733133 6.332682 3.709481 4.458009 4.531051 5.665034 6.797406 5.734191 4.287924 8.066487 7.355600 6.570079 5.180374 2.410599 5.260155 2.787444 1.396105 2.422811 0.000000 1.768802 6.806065 4.146715 5.330379 5.636254 6.433831 7.654414 6.409840 5.072579 8.810341 8.271786 7.588613 5.853754 2.769286 6.266367 2.397902 2.406677 1.392880 1.387761 0.000000 8.107212 2.072793 2.483401 3.393745 4.376684 5.369150 2.152592 1.096981 2.088845 2.609301 3.490834 2.774964 4.180898 3.712187 5.387975 4.581785 4.480768 5.870901 5.795293 6.370318 0.000000 6.669089 3.325900 2.077482 2.053255 2.480320 4.210980 2.828065 2.153548 1.087906 4.148630 3.628784 2.617730 3.348658 2.659732 3.738459 4.002767 2.677346 5.006601 4.027188 5.000106 2.422343 0.000000 10.401258 3.377763 4.823313 5.103101 5.837678 6.797481 2.190163 2.720623 4.106060 1.094319 3.471200 2.745381 5.786491 6.058272 6.756058 6.945023 6.683521 8.227363 8.011834 8.684775 2.370102 4.230210 0.000000 10.902125 2.723099 5.019782 4.877813 5.722693 6.102677 2.204063 2.770218 4.271957 1.094874 2.764951 3.475679 5.164819 6.379411 6.339154 7.224650 7.121875 8.584739 8.502750 9.137497 2.978871 4.747404 1.773911 0.000000 11.432438 4.001637 5.797919 5.336719 5.818330 6.645716 2.172926 3.457187 4.759517 1.093187 2.731759 2.725962 5.897756 7.045138 6.541522 8.087311 7.501934 9.370683 8.874659 9.705965 3.623342 4.870642 1.771173 1.760571 0.000000 10.946205 3.931306 5.581931 4.157386 4.296816 4.850901 2.161285 3.511851 4.287877 2.674721 1.093869 2.784584 4.512504 6.703521 4.673811 7.895621 6.930086 9.103510 8.283730 9.259413 4.287827 4.477434 3.693541 3.009107 2.442561 0.000000 9.434034 3.393921 4.421196 2.560359 2.585843 3.216232 2.200617 2.927480 3.097204 3.475992 1.090741 2.755652 2.961130 5.372096 2.939002 6.609180 5.478187 7.726864 6.787569 7.788708 3.920465 3.349167 4.343509 3.805817 3.712853 1.760212 0.000000 10.234931 2.602252 4.661489 3.363548 3.961264 3.865722 2.186673 2.793288 3.613841 2.795235 1.092232 3.482974 3.311484 5.869899 4.166147 6.894533 6.360968 8.164116 7.722450 8.512182 3.750989 4.218258 3.800193 2.610888 3.146752 1.767325 1.770975 0.000000 8.921170 4.095937 4.175524 4.154400 4.408680 6.114759 2.188661 2.716490 3.168817 2.798778 3.484683 1.094795 5.299305 5.023811 5.590034 6.200320 5.126483 7.257664 6.367402 7.314795 2.513513 2.612980 2.597935 3.809695 3.154818 3.801502 3.757927 4.337908 0.000000 8.640158 4.169188 4.142613 3.175444 2.986846 4.845700 2.195460 2.889947 2.811181 3.469149 2.742021 1.092484 4.336846 4.863127 4.096499 6.212097 4.680940 7.198068 5.929377 7.062356 3.300376 2.212126 3.786844 4.348493 3.703552 3.099516 2.523335 3.748692 1.773966 0.000000 10.245118 4.638878 5.355586 4.583609 4.571060 6.103226 2.166395 3.481214 4.082798 2.668085 2.799060 1.093418 5.552529 6.288279 5.515366 7.551821 6.299050 8.640761 7.573524 8.635229 3.705591 3.680720 2.990220 3.692350 2.435230 2.616013 3.130904 3.807381 1.768841 1.763338 0.000000 9.393929 0.963993 3.523312 3.823665 5.013071 5.030697 2.659440 1.964235 3.225264 2.638183 3.190440 4.085420 3.865794 4.894197 5.553623 5.529370 5.882581 6.915497 7.204728 7.634648 2.315354 4.067607 2.973044 2.080546 3.630459 3.994518 3.874014 2.728642 4.316110 4.640775 4.763504 0.000000 7.679372 2.554721 2.998842 2.133511 3.240954 2.150699 4.156410 3.247424 2.866683 5.191179 3.848899 5.197342 1.076243 3.779440 3.158788 4.442515 4.480018 5.568242 5.599808 6.054540 4.123292 3.862555 5.749722 4.971645 6.002434 4.889525 3.584250 3.401842 5.693154 5.006455 6.049646 3.370000 0.000000 8.120455 5.746377 5.349789 3.134761 2.098019 2.155775 5.431940 5.421878 4.485770 6.901771 4.635808 5.514389 3.144516 5.493340 1.078809 6.622723 4.997484 7.241797 5.792443 6.863504 6.362195 4.575027 7.604821 7.201994 7.240290 5.201429 3.568139 4.929197 6.282473 4.648972 6.035861 6.566671 4.170951 0.000000 4.886757 4.506825 2.525446 4.575467 5.622561 5.860710 6.191043 4.651389 3.942035 6.954036 6.928829 6.718069 4.774482 2.145903 6.248169 1.083166 3.396771 2.151866 3.870518 3.386393 4.488801 4.473728 6.783218 6.953381 8.009019 7.989459 6.836087 6.841219 6.452241 6.627383 7.800819 5.129486 4.392790 7.204464 0.000000 4.869090 4.956734 2.762834 2.767563 2.663340 4.350072 4.895149 4.108294 2.629882 6.274797 5.389078 4.563804 3.841732 2.168600 3.698263 3.411862 1.080400 3.880733 2.135982 3.376916 4.354838 2.137897 6.350432 6.813419 6.975900 6.248280 4.788519 5.900979 4.527760 3.836041 5.532081 5.832316 4.495019 4.308843 4.302579 0.000000 2.876624 6.864041 4.488932 6.199695 6.891685 7.241679 8.278815 6.818734 5.781087 9.196923 8.974543 8.523563 6.449214 3.398011 7.441847 2.148376 3.883044 1.082443 3.403591 2.156461 6.652108 6.016229 8.989765 9.316974 10.209031 10.028005 8.682909 8.999595 8.191163 8.220873 9.612744 7.560168 6.280102 8.200997 2.484224 4.963140 0.000000 2.875018 7.138491 4.600732 4.989648 4.769240 6.063458 7.329345 6.430406 4.950995 8.663237 7.817109 6.923322 5.768801 3.391120 5.458438 3.869970 2.149075 3.404262 1.082529 2.151595 6.532732 4.526571 8.636756 9.181558 9.388773 8.674591 7.154279 8.277674 6.750318 6.166257 7.854284 8.024000 6.328179 5.806833 4.953037 2.450336 4.298700 0.000000 C14H18ClN3O2 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 0 277.6216999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;4;5;6;2;3;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nCl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.8502,-.063,.4671;2.3933,-1.0363,-1.6525;-.1081,-.9727,-.6229;1.019,1.0484,-.1691;.9845,1.9764,.8306;1.2383,2.9794,-1.1798;3.5019,-.8273,.5687;2.2142,-1.171,-.239;.9474,-.3835,.1228;4.5349,-1.9313,.2585;4.1042,.534,.1786;3.1995,-.8582,2.0773;1.1705,1.6675,-1.3554;-1.4224,-.6954,-.3006;1.1256,3.1113,.1737;-2.3677,-1.2386,-1.1744;-1.8317,.0477,.8063;-3.7241,-1.0497,-.9424;-3.1948,.2386,1.04;-4.1244,-.3098,.1677;1.9536,-2.2098,-.0014;.767,-.4678,1.1924;4.1512,-2.9188,.5328;4.8118,-1.9531,-.8005;5.451,-1.7523,.8276;5.0704,.6557,.6767;3.4742,1.3714,.4813;4.2716,.5994,-.8988;2.6951,-1.787,2.3627;2.5741,-.0174,2.3862;4.1348,-.7976,2.6404;3.0951,-1.6352,-1.9322;1.2151,1.1385,-2.2917;1.1406,4.0632,.6811;-2.0305,-1.8101,-2.0305;-1.1221,.4871,1.4923;-4.4568,-1.4721,-1.618;-3.5163,.8149,1.8982; 0.6206379 0.1553539 0.1425754 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= 556 RedAO= T EigKep= 1.05D-06 NBF= 556 NBsUse= 555 1.00D-06 EigRej= 5.18D-07 NBFU= 555 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= 572 572 572 572 572 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1319.53130136246 -1319.53130136 1 1.314779790381e+03 -6.531599996961e+03 2.178978627866e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774194403 LenY= 3773862051 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.8898 253.56 0.0309 0.000 77 80 -0.25736 78 79 0.65211 -1319.35160382 2 Singlet-A 5.3465 231.90 0.0029 0.000 78 81 0.69951 3 Singlet-A 5.5290 224.24 0.2558 0.000 77 79 0.23918 78 80 0.65180 4 Singlet-A 5.6765 218.42 0.0014 0.000 78 82 0.45931 78 83 0.45411 78 84 0.24817 5 Singlet-A 5.9023 210.06 0.0029 0.000 78 82 -0.39973 78 83 0.52383 78 84 -0.22492 6 Singlet-A 6.2212 199.29 0.0057 0.000 78 82 -0.32749 78 84 0.58927 78 88 -0.15156 7 Singlet-A 6.2218 199.27 0.0192 0.000 74 81 0.18329 75 79 -0.10965 76 79 0.63008 77 79 0.12566 77 80 0.11484 77 81 0.12235 8 Singlet-A 6.2699 197.74 0.0007 0.000 74 79 0.16571 74 81 0.55224 76 79 -0.24546 77 81 0.28474 9 Singlet-A 6.3361 195.68 0.1265 0.000 74 81 -0.32024 77 79 0.30563 77 81 0.50183 10 Singlet-A 6.4032 193.63 0.0424 0.000 75 79 0.58109 75 81 0.17640 76 79 0.14522 76 81 0.10280 77 80 -0.25770 78 79 -0.10227 PT33930S Wed Sep 1 01:18:40 2021 -101.55794 -19.17301 -19.13352 -14.40863 -14.35125 -14.31918 -10.28725 -10.25035 -10.24650 -10.23833 -10.23515 -10.22825 -10.19218 -10.19189 -10.18748 -10.18725 -10.18568 -10.15281 -10.15250 -10.14869 -9.47249 -7.23692 -7.22740 -7.22713 -1.10649 -1.07928 -1.03577 -0.91613 -0.89701 -0.85921 -0.84065 -0.82015 -0.77322 -0.76544 -0.72450 -0.68306 -0.68201 -0.67264 -0.64192 -0.63630 -0.61992 -0.59305 -0.57237 -0.55395 -0.53934 -0.51063 -0.50388 -0.49166 -0.48275 -0.47655 -0.46346 -0.45304 -0.44590 -0.43915 -0.43482 -0.42834 -0.42382 -0.41766 -0.39592 -0.38999 -0.38827 -0.37967 -0.37526 -0.36980 -0.36175 -0.35620 -0.34788 -0.34142 -0.32783 -0.32441 -0.32356 -0.32191 -0.30374 -0.29947 -0.28697 -0.28216 -0.27350 -0.23851 -0.03037 -0.01841 -0.01672 0.00286 0.00715 0.01107 0.02057 0.02264 0.02392 0.03217 0.03465 0.04197 0.04255 0.04573 0.05116 0.05621 0.05720 0.05957 0.06601 0.07157 0.07294 0.07438 0.08020 0.08298 0.08448 0.09050 0.09405 0.10063 0.10472 0.10822 0.11208 0.11385 0.11788 0.12002 0.12394 0.12895 0.13117 0.13399 0.13695 0.14192 0.14411 0.14700 0.15054 0.15491 0.15529 0.15862 0.16242 0.16444 0.17052 0.17230 0.17915 0.18181 0.18597 0.18704 0.19156 0.19333 0.19704 0.20427 0.20492 0.20799 0.20998 0.21261 0.21352 0.21577 0.21861 0.22101 0.22265 0.22375 0.22826 0.23183 0.23628 0.23776 0.24149 0.24309 0.24662 0.24782 0.25418 0.25493 0.25915 0.26325 0.26387 0.26570 0.27078 0.27485 0.27622 0.28239 0.28513 0.28922 0.29311 0.29519 0.29941 0.30161 0.30525 0.30727 0.31014 0.31779 0.32322 0.32531 0.33370 0.33796 0.34207 0.34575 0.35108 0.35645 0.36056 0.36931 0.37353 0.38368 0.38400 0.39515 0.39996 0.41112 0.42115 0.42918 0.43240 0.43313 0.44211 0.44934 0.45411 0.45871 0.46003 0.46361 0.47212 0.48824 0.49267 0.49946 0.51244 0.51599 0.52655 0.53388 0.53662 0.54850 0.55444 0.56127 0.56417 0.56847 0.57764 0.59078 0.59188 0.59414 0.60191 0.60544 0.61319 0.61754 0.62234 0.62512 0.63070 0.63909 0.64615 0.65446 0.66372 0.66633 0.67247 0.68020 0.68111 0.68453 0.69728 0.69792 0.70273 0.70900 0.71123 0.72239 0.72576 0.73435 0.73929 0.74250 0.74814 0.75244 0.76280 0.76770 0.77310 0.78503 0.79069 0.79325 0.80455 0.80978 0.81972 0.82870 0.83869 0.84423 0.85228 0.85454 0.85698 0.86037 0.86681 0.86910 0.88363 0.88682 0.90098 0.91102 0.91379 0.92041 0.92941 0.93826 0.94482 0.95334 0.96488 0.97401 0.98935 1.00172 1.01055 1.01290 1.02817 1.03397 1.04502 1.04983 1.06020 1.06506 1.06907 1.07608 1.09458 1.09827 1.10398 1.11397 1.12730 1.13967 1.15312 1.17012 1.17880 1.19705 1.20190 1.20461 1.21981 1.22973 1.24454 1.25824 1.26845 1.29158 1.29418 1.30629 1.31290 1.32453 1.34071 1.34847 1.36469 1.37509 1.37829 1.41633 1.42811 1.43399 1.45831 1.46821 1.47271 1.48166 1.49646 1.50164 1.50874 1.51486 1.52857 1.53380 1.54541 1.55161 1.56038 1.56455 1.57410 1.58881 1.60283 1.61104 1.61374 1.61827 1.62408 1.62772 1.63855 1.64737 1.65511 1.66485 1.67643 1.68476 1.68917 1.69393 1.70237 1.71932 1.72676 1.73336 1.73767 1.74978 1.75628 1.76924 1.76990 1.78210 1.78597 1.78957 1.81006 1.82058 1.82311 1.84283 1.85205 1.86366 1.87224 1.88218 1.88546 1.90365 1.90956 1.91371 1.92554 1.93004 1.95584 1.96553 1.97572 1.98475 2.00294 2.01684 2.02771 2.03289 2.04811 2.06260 2.06716 2.07331 2.08373 2.09926 2.11771 2.12326 2.13074 2.13916 2.15924 2.18198 2.18888 2.20859 2.22139 2.23595 2.25577 2.26461 2.28540 2.28782 2.30800 2.31738 2.32524 2.34712 2.35601 2.36539 2.37893 2.40047 2.42243 2.42867 2.43619 2.45121 2.46020 2.47087 2.47655 2.48264 2.49854 2.53144 2.53901 2.54248 2.54389 2.55301 2.57682 2.58340 2.58991 2.59238 2.61005 2.61949 2.63345 2.64246 2.65806 2.66021 2.66195 2.66993 2.68382 2.69450 2.70495 2.71105 2.71773 2.73411 2.75225 2.75515 2.76175 2.76582 2.78027 2.79677 2.80359 2.80955 2.81564 2.82566 2.83796 2.84308 2.86589 2.87258 2.90151 2.91256 2.92296 2.92920 2.93429 2.93626 2.95993 2.97479 3.00060 3.02251 3.03015 3.05210 3.07094 3.08546 3.09465 3.11193 3.13392 3.14511 3.16013 3.18256 3.19111 3.20311 3.20998 3.24150 3.28123 3.29313 3.29640 3.32853 3.36573 3.37529 3.41610 3.44927 3.50239 3.53897 3.59042 3.60894 3.64701 3.65233 3.69408 3.72462 3.79323 3.80330 3.80591 3.81183 3.82823 3.84006 3.84774 3.86658 3.91339 3.92717 3.94742 3.96971 3.99805 4.04101 4.07437 4.13903 4.16268 4.17758 4.20970 4.24815 4.29769 4.30508 4.34910 4.48517 4.66180 4.80151 4.84435 5.05633 5.11156 5.13625 5.42703 5.44968 5.46544 5.68264 5.82330 9.77384 23.58138 23.78462 23.80662 23.82463 23.91306 23.94683 23.96525 23.97606 23.98462 23.99841 24.02298 24.03712 24.09536 24.17341 25.82754 26.12739 26.59370 35.50339 35.53549 35.68961 49.94506 49.99593 215.76471 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 Cl O O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.326829 -0.369646 0.034727 0.267206 -0.263165 -0.211784 0.397976 -0.146774 -0.602319 -0.550188 -0.621010 -0.584352 -0.058953 -0.335873 -0.116911 -0.286164 -0.008544 -0.741443 -0.467590 1.033961 0.192537 0.243640 0.156547 0.151422 0.162645 0.159968 0.153884 0.168161 0.162654 0.150782 0.163472 0.316433 0.202774 0.182016 0.173658 0.188476 0.188710 0.186235 -0.00000 4.6132 -4.9218 1.6938 6.9552 -130.2170 -131.3957 -125.9960 -10.4040 4.3335 9.9762 -1.0141 -2.1928 3.2069 -10.4040 4.3335 9.9762 148.8039 -33.5398 -13.2893 2.6475 -42.4378 -21.3354 -7.4509 -22.0217 22.1754 0.1722 -8184.5152 -1633.4024 -851.0656 -108.0874 55.8297 -71.6465 165.4243 -39.5978 50.1322 -1567.9898 -1382.8091 -446.7262 105.1139 30.1401 -33.5139 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-BELVIS25 PAULAPLA 2021-09-01T00:00:00.000 0 Electronic spectrum triadimenol_RR CONF17 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1319.5313014 RMSD=3.015e-09 PG=C01 [X(C14H18Cl1N3O2)] 0 -5.7244616532 -0.3469136262 0.4193562568 0 2.5519004799 -0.7414683417 -1.758151742 0 0.044830804 -0.914775735 -0.7551174233 0 1.1155081594 1.0300083838 0.0402702605 0 1.0516211228 1.7764554508 1.1806414055 0 1.2880564365 3.1078168999 -0.6315295199 0 3.6440938805 -0.8788005331 0.4767972123 0 2.3698413431 -1.115265491 -0.388654116 0 1.0807708575 -0.4318900487 0.088139621 0 4.7076035004 -1.8886300247 -0.0041134179 0 4.2116720508 0.5435327435 0.325108316 0 3.3355013354 -1.1692832722 1.9562129305 0 1.2560606132 1.8424971735 -1.0245180241 0 -1.2778706696 -0.7288683702 -0.4029430786 0 1.1655202529 3.0085215884 0.7239405375 0 -2.2042604134 -1.1421969366 -1.363789752 0 -1.7120461796 -0.1921401791 0.8087612131 0 -3.5662812318 -1.0294600433 -1.1158385137 0 -3.0808256858 -0.0778493218 1.0587385245 0 -3.9913907881 -0.4961350972 0.0986407895 0 2.1358568001 -2.1854194979 -0.3304326314 0 0.8976666393 -0.6984973343 1.1268567156 0 4.3490137151 -2.9174929337 0.0978075005 0 4.9899070871 -1.7258541338 -1.0493682443 0 5.6159250612 -1.7840575696 0.5951148702 0 5.1719731226 0.6047515574 0.8453223684 0 3.5581664806 1.3021123869 0.7577790382 0 4.3823151852 0.7924964736 -0.7245912606 0 2.8547395068 -2.1453324403 2.0777510995 0 2.6864455926 -0.4081912855 2.3955156716 0 4.2662244192 -1.1799303403 2.5299752917 0 3.2706889644 -1.2670063867 -2.1275238005 0 1.3191705117 1.4789020577 -2.0355150929 0 1.1527272255 3.8622042496 1.3834030619 0 -1.8478687119 -1.5536526341 -2.3002397574 0 -1.0176243121 0.1443098935 1.564964203 0 -4.2842454695 -1.3513503947 -1.8592069507 0 -3.4215410999 0.3383661763 1.9981780241 Gaussian 16 1-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C14H18ClN3O2)] 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 0 277.6216999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;4;5;6;2;3;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nCl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.7245,-.3469,.4194;2.5519,-.7415,-1.7582;.0448,-.9148,-.7551;1.1155,1.03,.0403;1.0516,1.7765,1.1806;1.2881,3.1078,-.6315;3.6441,-.8788,.4768;2.3698,-1.1153,-.3887;1.0808,-.4319,.0881;4.7076,-1.8886,-.0041;4.2117,.5435,.3251;3.3355,-1.1693,1.9562;1.2561,1.8425,-1.0245;-1.2779,-.7289,-.4029;1.1655,3.0085,.7239;-2.2043,-1.1422,-1.3638;-1.712,-.1921,.8088;-3.5663,-1.0295,-1.1158;-3.0808,-.0778,1.0587;-3.9914,-.4961,.0986;2.1359,-2.1854,-.3304;.8977,-.6985,1.1269;4.349,-2.9175,.0978;4.9899,-1.7259,-1.0494;5.6159,-1.7841,.5951;5.172,.6048,.8453;3.5582,1.3021,.7578;4.3823,.7925,-.7246;2.8547,-2.1453,2.0778;2.6864,-.4082,2.3955;4.2662,-1.1799,2.53;3.2707,-1.267,-2.1275;1.3192,1.4789,-2.0355;1.1527,3.8622,1.3834;-1.8479,-1.5537,-2.3002;-1.0176,.1443,1.565;-4.2842,-1.3514,-1.8592;-3.4215,.3384,1.9982; oldchk=/home/paulapla/almacen/ADAMA/censo_results/triadimenol_RR/water/CONF17/o #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 triadimenol_RR CONF17 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 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1070 A 950 A 950 1375 1070 78 78 1718.3470149001 38 38 38 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 -0.0450424546 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 8.567111 0.000000 5.914946 2.705829 0.000000 6.987475 2.904423 2.358215 0.000000 7.141677 4.150576 3.464609 1.364445 0.000000 7.887644 4.205184 4.212141 2.190520 2.261059 0.000000 9.383818 2.491334 3.804419 3.198101 3.777128 4.761556 0.000000 8.170740 1.431221 2.362237 2.521810 3.544354 4.366197 1.558410 0.000000 6.813818 2.380935 1.420364 1.463094 2.463980 3.618068 2.630857 1.534939 0.000000 10.553871 3.006607 4.822224 4.628560 5.310622 6.086989 1.543400 2.492207 3.909542 0.000000 9.976399 2.957371 4.544900 3.147066 3.498279 4.004777 1.538891 2.579420 3.287879 2.503947 0.000000 9.226112 3.820152 4.271370 3.665527 3.807230 5.402039 1.538922 2.536497 3.019479 2.498600 2.522284 0.000000 7.456942 2.982331 3.023608 1.346725 2.215600 1.325329 3.919453 3.223847 2.538025 5.184176 3.499205 4.720133 0.000000 4.538087 4.062499 1.381350 3.003056 3.769737 4.621297 5.002215 3.668148 2.427457 6.109829 5.681914 5.200268 3.663207 0.000000 7.669652 4.705875 4.340025 2.093901 1.318915 1.364615 4.616891 4.437778 3.499694 6.087570 3.938817 4.866350 2.103549 4.605226 0.000000 4.025407 4.789277 2.341071 4.208411 5.058995 5.549333 6.136806 4.676967 3.661156 7.083766 6.845309 6.458491 4.582284 1.397235 5.739556 0.000000 4.034237 5.007199 2.460597 3.174790 3.413432 4.686659 5.410170 4.352904 2.894236 6.689600 5.988787 5.267750 4.038604 1.394565 4.304860 2.421747 0.000000 2.735038 6.158543 3.630896 5.243772 5.871286 6.396578 7.385709 5.981113 4.837535 8.392334 8.065184 7.555902 5.613507 2.415657 6.486912 1.388989 2.800603 0.000000 2.733133 6.332682 3.709481 4.458009 4.531051 5.665034 6.797406 5.734191 4.287924 8.066487 7.355600 6.570079 5.180374 2.410599 5.260155 2.787444 1.396105 2.422811 0.000000 1.768802 6.806065 4.146715 5.330379 5.636254 6.433831 7.654414 6.409840 5.072579 8.810341 8.271786 7.588613 5.853754 2.769286 6.266367 2.397902 2.406677 1.392880 1.387761 0.000000 8.107212 2.072793 2.483401 3.393745 4.376684 5.369150 2.152592 1.096981 2.088845 2.609301 3.490834 2.774964 4.180898 3.712187 5.387975 4.581785 4.480768 5.870901 5.795293 6.370318 0.000000 6.669089 3.325900 2.077482 2.053255 2.480320 4.210980 2.828065 2.153548 1.087906 4.148630 3.628784 2.617730 3.348658 2.659732 3.738459 4.002767 2.677346 5.006601 4.027188 5.000106 2.422343 0.000000 10.401258 3.377763 4.823313 5.103101 5.837678 6.797481 2.190163 2.720623 4.106060 1.094319 3.471200 2.745381 5.786491 6.058272 6.756058 6.945023 6.683521 8.227363 8.011834 8.684775 2.370102 4.230210 0.000000 10.902125 2.723099 5.019782 4.877813 5.722693 6.102677 2.204063 2.770218 4.271957 1.094874 2.764951 3.475679 5.164819 6.379411 6.339154 7.224650 7.121875 8.584739 8.502750 9.137497 2.978871 4.747404 1.773911 0.000000 11.432438 4.001637 5.797919 5.336719 5.818330 6.645716 2.172926 3.457187 4.759517 1.093187 2.731759 2.725962 5.897756 7.045138 6.541522 8.087311 7.501934 9.370683 8.874659 9.705965 3.623342 4.870642 1.771173 1.760571 0.000000 10.946205 3.931306 5.581931 4.157386 4.296816 4.850901 2.161285 3.511851 4.287877 2.674721 1.093869 2.784584 4.512504 6.703521 4.673811 7.895621 6.930086 9.103510 8.283730 9.259413 4.287827 4.477434 3.693541 3.009107 2.442561 0.000000 9.434034 3.393921 4.421196 2.560359 2.585843 3.216232 2.200617 2.927480 3.097204 3.475992 1.090741 2.755652 2.961130 5.372096 2.939002 6.609180 5.478187 7.726864 6.787569 7.788708 3.920465 3.349167 4.343509 3.805817 3.712853 1.760212 0.000000 10.234931 2.602252 4.661489 3.363548 3.961264 3.865722 2.186673 2.793288 3.613841 2.795235 1.092232 3.482974 3.311484 5.869899 4.166147 6.894533 6.360968 8.164116 7.722450 8.512182 3.750989 4.218258 3.800193 2.610888 3.146752 1.767325 1.770975 0.000000 8.921170 4.095937 4.175524 4.154400 4.408680 6.114759 2.188661 2.716490 3.168817 2.798778 3.484683 1.094795 5.299305 5.023811 5.590034 6.200320 5.126483 7.257664 6.367402 7.314795 2.513513 2.612980 2.597935 3.809695 3.154818 3.801502 3.757927 4.337908 0.000000 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5.900979 4.527760 3.836041 5.532081 5.832316 4.495019 4.308843 4.302579 0.000000 2.876624 6.864041 4.488932 6.199695 6.891685 7.241679 8.278815 6.818734 5.781087 9.196923 8.974543 8.523563 6.449214 3.398011 7.441847 2.148376 3.883044 1.082443 3.403591 2.156461 6.652108 6.016229 8.989765 9.316974 10.209031 10.028005 8.682909 8.999595 8.191163 8.220873 9.612744 7.560168 6.280102 8.200997 2.484224 4.963140 0.000000 2.875018 7.138491 4.600732 4.989648 4.769240 6.063458 7.329345 6.430406 4.950995 8.663237 7.817109 6.923322 5.768801 3.391120 5.458438 3.869970 2.149075 3.404262 1.082529 2.151595 6.532732 4.526571 8.636756 9.181558 9.388773 8.674591 7.154279 8.277674 6.750318 6.166257 7.854284 8.024000 6.328179 5.806833 4.953037 2.450336 4.298700 0.000000 C14H18ClN3O2 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 0 277.6216999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;4;5;6;2;3;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nCl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.8502,-.063,.4671;2.3933,-1.0363,-1.6525;-.1081,-.9727,-.6229;1.019,1.0484,-.1691;.9845,1.9764,.8306;1.2383,2.9794,-1.1798;3.5019,-.8273,.5687;2.2142,-1.171,-.239;.9474,-.3835,.1228;4.5349,-1.9313,.2585;4.1042,.534,.1786;3.1995,-.8582,2.0773;1.1705,1.6675,-1.3554;-1.4224,-.6954,-.3006;1.1256,3.1113,.1737;-2.3677,-1.2386,-1.1744;-1.8317,.0477,.8063;-3.7241,-1.0497,-.9424;-3.1948,.2386,1.04;-4.1244,-.3098,.1677;1.9536,-2.2098,-.0014;.767,-.4678,1.1924;4.1512,-2.9188,.5328;4.8118,-1.9531,-.8005;5.451,-1.7523,.8276;5.0704,.6557,.6767;3.4742,1.3714,.4813;4.2716,.5994,-.8988;2.6951,-1.787,2.3627;2.5741,-.0174,2.3862;4.1348,-.7976,2.6404;3.0951,-1.6352,-1.9322;1.2151,1.1385,-2.2917;1.1406,4.0632,.6811;-2.0305,-1.8101,-2.0305;-1.1221,.4871,1.4923;-4.4568,-1.4721,-1.618;-3.5163,.8149,1.8982; 0.6206379 0.1553539 0.1425754 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= 950 RedAO= T EigKep= 1.11D-06 NBF= 950 NBsUse= 947 1.00D-06 EigRej= 8.43D-07 NBFU= 947 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= 1054 1054 1054 1054 1054 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1319.53644264060 -1319.59298973288 -0.056547092287 -1319.59298557310 0.000004159785 -1319.59328751909 -0.000301945996 -1319.59332036280 -0.000032843706 -1319.59332380955 -0.000003446752 -1319.59332417299 -0.000000363439 -1319.59332420379 -0.000000030797 -1319.59332420822 -0.000000004435 -1319.59332420848 -0.000000000256 -1319.59332420854 -0.000000000060 -1319.59332420842 0.000000000124 -1319.59332421 12 1.314503286741e+03 -6.531677880818e+03 2.179270992516e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3772556815 LenY= 3771410845 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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0.55602 0.55780 0.56386 0.56610 0.56984 0.57275 0.57493 0.58063 0.58235 0.58910 0.59343 0.59885 0.59910 0.60275 0.60404 0.60784 0.61517 0.61567 0.61900 0.62246 0.62452 0.62594 0.62954 0.64207 0.64374 0.64588 0.64818 0.65719 0.66989 0.67392 0.67858 0.68804 0.68963 0.69399 0.69859 0.70586 0.71234 0.71500 0.71918 0.72355 0.73080 0.73284 0.73493 0.74397 0.74896 0.75077 0.75605 0.76321 0.76659 0.76770 0.77371 0.77507 0.78466 0.78719 0.78957 0.79596 0.79777 0.80707 0.81051 0.81768 0.82415 0.83141 0.83381 0.83733 0.84396 0.85171 0.86353 0.86703 0.86945 0.87728 0.88951 0.89141 0.89494 0.89845 0.90040 0.90680 0.91297 0.91582 0.92748 0.94084 0.95483 0.95622 0.95856 0.96933 0.97342 0.97882 0.98522 0.99576 1.00190 1.00807 1.01374 1.01732 1.02595 1.03215 1.03502 1.03855 1.04838 1.05222 1.06262 1.06336 1.07190 1.07641 1.08349 1.09370 1.09576 1.09717 1.10199 1.11066 1.11446 1.12413 1.12500 1.13060 1.13652 1.14046 1.14495 1.14803 1.15172 1.15614 1.16208 1.16832 1.17291 1.17705 1.17855 1.18018 1.19131 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2.06831 2.08000 2.09476 2.10063 2.10971 2.11401 2.12407 2.13057 2.13795 2.14590 2.14629 2.16372 2.16414 2.17181 2.17313 2.18253 2.19464 2.19680 2.19862 2.21067 2.22175 2.24130 2.25041 2.25644 2.26853 2.27071 2.28365 2.30855 2.31176 2.34177 2.34936 2.35758 2.37295 2.37344 2.38992 2.40130 2.40331 2.41692 2.42611 2.43622 2.45658 2.46326 2.49271 2.49717 2.50637 2.51564 2.52003 2.53965 2.54517 2.55643 2.56892 2.59689 2.60569 2.61333 2.63852 2.64737 2.66092 2.67477 2.68851 2.71788 2.74334 2.75707 2.76319 2.77922 2.79093 2.79754 2.80274 2.80869 2.81630 2.82419 2.83178 2.84156 2.84996 2.85516 2.86554 2.87115 2.87853 2.88701 2.89093 2.90490 2.90832 2.91690 2.92920 2.93938 2.94503 2.95484 2.95815 2.96347 2.96674 2.97821 2.98528 2.99198 2.99830 3.00607 3.01336 3.01988 3.03570 3.04250 3.05513 3.06338 3.07409 3.08154 3.08850 3.09676 3.10563 3.11159 3.11769 3.12854 3.14558 3.15921 3.16851 3.17300 3.17403 3.19048 3.20411 3.20844 3.21822 3.22834 3.24074 3.24542 3.25022 3.25544 3.26048 3.26816 3.26942 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4.55263 4.55854 4.56215 4.57705 4.58627 4.59537 4.61196 4.62676 4.64000 4.65089 4.65572 4.66847 4.67991 4.69808 4.70807 4.71453 4.74573 4.75976 4.77316 4.79623 4.80771 4.82408 4.83940 4.85214 4.85919 4.86534 4.87457 4.89857 4.91337 4.92887 4.96157 4.96770 4.97534 5.00615 5.01451 5.01929 5.03718 5.09402 5.13312 5.15052 5.15478 5.15834 5.20242 5.23489 5.24945 5.25865 5.26435 5.29210 5.31465 5.33987 5.37510 5.40094 5.42474 5.44157 5.46276 5.46925 5.49838 5.50239 5.50770 5.52102 5.58915 5.59441 5.59553 5.62108 5.67181 5.72274 5.74500 5.76000 5.81613 5.84135 5.84531 5.85216 5.86520 5.87421 5.88432 5.90032 5.91384 5.92300 5.93720 5.96323 5.97516 5.99237 6.02858 6.05234 6.10761 6.14460 6.18434 6.26655 6.39929 6.43910 6.51209 6.63504 6.67886 6.68383 6.85099 7.08555 7.11430 7.14362 7.16812 7.18974 7.19705 7.21390 7.24644 7.26012 7.26379 7.28121 7.28708 7.29611 7.30319 7.33949 7.34443 7.35763 7.36103 7.37529 7.39396 7.40353 7.42571 7.42856 7.43271 7.44472 7.47869 7.48148 7.54587 7.55409 7.58542 7.61085 7.61815 7.63001 7.65036 7.65729 7.66933 7.71122 7.78545 7.80835 7.85378 7.86629 7.87422 7.89525 7.91911 7.94549 7.94936 7.96540 7.97901 8.00645 8.01732 8.02991 8.03288 8.04023 8.10776 8.17373 8.20097 8.22226 8.26526 8.27741 8.31645 8.37416 8.40203 8.41993 8.46914 8.50436 8.62503 8.68740 8.73443 8.81463 8.89264 9.38068 10.02100 10.21334 10.44546 10.51016 10.54638 10.57579 10.58622 10.67306 10.71642 10.79005 10.92165 11.01531 11.10163 11.31545 11.48734 12.29402 14.46331 14.50626 14.52585 14.53442 14.55796 14.62187 14.86827 15.08072 15.14244 15.14845 23.99082 24.31424 24.41404 24.41942 24.44195 24.50430 24.54404 24.95460 24.96521 25.01337 25.15285 25.36664 25.40412 25.79629 26.03346 27.07292 28.09662 36.20050 36.24103 36.32921 50.27145 50.34846 216.03119 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 Cl O O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.284083 -0.813053 -0.639889 0.166427 -0.886803 -0.960248 -0.613468 0.820818 0.427949 -0.268479 -0.618836 -0.396553 0.375696 0.512530 0.479486 -0.115039 -0.468947 -0.686007 -0.225266 0.978681 0.143474 0.227681 0.153552 0.157977 0.160857 0.153735 0.187697 0.158564 0.151819 0.167963 0.152730 0.304128 0.227952 0.201480 0.160255 0.174345 0.166690 0.164186 -0.00000 4.6261 -4.9061 1.5517 6.9194 -130.7678 -131.0428 -125.5652 -10.2470 4.1553 9.7862 -1.6426 -1.9175 3.5601 -10.2470 4.1553 9.7862 149.7116 -33.1117 -13.9289 2.0933 -41.7417 -21.7291 -7.2217 -21.6666 21.7325 0.3210 -8201.0184 -1630.0721 -849.9374 -106.0799 55.0103 -70.0563 162.8672 -41.2645 48.9437 -1566.0244 -1381.5436 -445.9031 102.9774 29.0673 -33.1092 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-BELVIS25 PAULAPLA 2021-09-01T00:00:00.000 0 Single Point triadimenol_RR CONF17 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1319.5933242 RMSD=3.860e-09 Dipole=1.8679534,-1.9580885,0.2958609 Quadrupole=-0.8424156,-4.1200027,4.9624182,-8.0104118,1.5598076,6.1669803 PG=C01 [X(C14H18Cl1N3O2)] 0 -5.7244616532 -0.3469136262 0.4193562568 0 2.5519004799 -0.7414683417 -1.758151742 0 0.044830804 -0.914775735 -0.7551174233 0 1.1155081594 1.0300083838 0.0402702605 0 1.0516211228 1.7764554508 1.1806414055 0 1.2880564365 3.1078168999 -0.6315295199 0 3.6440938805 -0.8788005331 0.4767972123 0 2.3698413431 -1.115265491 -0.388654116 0 1.0807708575 -0.4318900487 0.088139621 0 4.7076035004 -1.8886300247 -0.0041134179 0 4.2116720508 0.5435327435 0.325108316 0 3.3355013354 -1.1692832722 1.9562129305 0 1.2560606132 1.8424971735 -1.0245180241 0 -1.2778706696 -0.7288683702 -0.4029430786 0 1.1655202529 3.0085215884 0.7239405375 0 -2.2042604134 -1.1421969366 -1.363789752 0 -1.7120461796 -0.1921401791 0.8087612131 0 -3.5662812318 -1.0294600433 -1.1158385137 0 -3.0808256858 -0.0778493218 1.0587385245 0 -3.9913907881 -0.4961350972 0.0986407895 0 2.1358568001 -2.1854194979 -0.3304326314 0 0.8976666393 -0.6984973343 1.1268567156 0 4.3490137151 -2.9174929337 0.0978075005 0 4.9899070871 -1.7258541338 -1.0493682443 0 5.6159250612 -1.7840575696 0.5951148702 0 5.1719731226 0.6047515574 0.8453223684 0 3.5581664806 1.3021123869 0.7577790382 0 4.3823151852 0.7924964736 -0.7245912606 0 2.8547395068 -2.1453324403 2.0777510995 0 2.6864455926 -0.4081912855 2.3955156716 0 4.2662244192 -1.1799303403 2.5299752917 0 3.2706889644 -1.2670063867 -2.1275238005 0 1.3191705117 1.4789020577 -2.0355150929 0 1.1527272255 3.8622042496 1.3834030619 0 -1.8478687119 -1.5536526341 -2.3002397574 0 -1.0176243121 0.1443098935 1.564964203 0 -4.2842454695 -1.3513503947 -1.8592069507 0 -3.4215410999 0.3383661763 1.9981780241