Gaussian 16 GINC-HAMILTON34 APULGAR Optimization diniconazole_Z CONF12 octanol EM64L-G16RevC.01 30-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 39 39 85 85 586 (5D, 7F) 6-311+G(d,p) 111 111 C1[X(C15H18Cl2N3O)] C1[X(C15H18Cl2N3O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 309.0859999999998 1 1 AuxInfo=1/0/N:9,10,11,17,20,13,19,18,15,14,21,16,12,8,7,2,1,6,5,4,3/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,19.2/rA:39nClClONN2NCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s3s7;s7;s7;s7;s4s8;s12;s13;s4s6;s1s14;s14;s5s6;s16;s17;s2s19s20;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s3;s15;s17;s18;s19;s20;s6;/rC:1.1978,.9267,2.056;5.3373,-.3448,-1.0748;-2.7826,-1.8152,1.5577;-1.22,1.09,.1761;-.4723,1.5102,-.8615;-1.165,3.1957,.3245;-3.7065,-.9518,-.5648;-2.8613,-.6954,.717;-3.7611,.317,-1.4173;-5.1353,-1.2958,-.1318;-3.1392,-2.0987,-1.3964;-1.4336,-.296,.4194;-.4193,-1.1533,.3449;.9963,-.8984,.0483;-1.6422,2.106,.9026;1.8114,.0085,.7228;1.5897,-1.6611,-.9591;-.4472,2.7977,-.7558;3.1442,.1882,.3868;2.9137,-1.5008,-1.3192;3.6802,-.5649,-.6431;-3.3505,.1398,1.2429;-2.8008,.5614,-1.8744;-4.4673,.1795,-2.2377;-4.1007,1.1836,-.844;-5.7844,-1.3659,-1.0061;-5.555,-.53,.5254;-5.2057,-2.2579,.3806;-2.1484,-1.8695,-1.7925;-3.789,-2.293,-2.2519;-3.0693,-3.0269,-.8274;-.6747,-2.1996,.4623;-3.6732,-2.0939,1.7959;-2.2385,2.0624,1.7994;.9889,-2.3939,-1.4826;.0572,3.4726,-1.427;3.7544,.8987,.9275;3.3379,-2.0992,-2.1136;-1.3113,4.148,.6428; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6517842/Gau-3626191.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6517842/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization diniconazole_Z CONF12 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 35 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 3 3 4 4 4 5 6 6 6 7 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 13 13 14 14 15 16 17 17 18 19 19 20 20 16 21 8 33 5 12 15 18 15 18 39 8 9 10 11 12 22 23 24 25 26 27 28 29 30 31 13 14 32 16 17 34 19 20 35 36 21 37 21 38 1.7312 1.7265 1.4025 0.9631 1.3462 1.4233 1.3184 1.2921 1.3227 1.3567 1.0146 1.5567 1.5296 1.5321 1.5261 1.5121 1.1015 1.0912 1.0913 1.0931 1.0911 1.093 1.0923 1.0914 1.0918 1.091 1.3302 1.4686 1.0834 1.3935 1.396 1.0778 1.3863 1.3814 1.0826 1.0772 1.3838 1.0815 1.3858 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|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 8 5 5 12 4 15 15 18 8 8 8 9 9 10 3 3 3 7 7 12 7 7 7 23 23 24 7 7 7 26 26 27 7 7 7 29 29 30 4 4 8 12 12 14 13 13 16 4 4 6 1 1 14 14 14 20 5 5 6 16 16 21 17 17 21 2 2 19 3 4 4 4 5 6 6 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 33 12 15 15 18 18 39 39 9 10 11 10 11 11 7 12 22 12 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 8 13 13 14 32 32 16 17 17 6 34 34 14 19 19 20 35 35 6 36 36 21 37 37 21 38 38 19 20 20 109.1142 121.2641 111.2275 127.4592 104.995 107.2876 125.7411 126.9705 109.9735 108.0984 111.7547 108.0914 109.4511 109.3899 113.1111 106.0163 110.1271 113.2098 106.0727 108.245 112.8225 109.7237 112.1113 106.4282 108.3935 107.0472 110.043 111.7621 112.9797 107.3549 106.3229 108.0809 112.1775 109.8445 112.2743 107.0514 108.0504 107.1844 115.626 120.2433 124.1083 129.3756 115.8879 114.6319 125.3814 117.4303 117.1438 106.1733 127.1918 126.6233 120.7058 117.3047 121.9656 122.1518 118.8738 118.9706 110.316 125.6193 124.0614 118.8311 120.4284 120.7382 118.7663 120.2225 121.0111 119.2349 119.6667 121.0939 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 33 33 33 12 15 5 5 15 15 5 5 12 12 4 4 18 18 39 39 15 15 39 39 9 9 9 10 10 10 11 11 11 8 8 8 10 10 10 11 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 3 3 7 7 22 22 4 4 8 8 12 12 32 32 13 13 17 17 13 13 16 16 1 1 14 14 14 14 35 35 16 16 37 37 17 17 38 38 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 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 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 8 8 8 5 5 12 12 12 12 15 15 15 15 18 18 15 15 15 15 18 18 18 18 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 7 12 22 18 18 8 13 8 13 6 34 6 34 6 36 4 34 4 34 5 36 5 36 3 12 22 3 12 22 3 12 22 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 4 13 4 13 4 13 14 32 14 32 16 17 16 17 1 19 1 19 20 35 20 35 21 37 21 37 21 38 21 38 2 20 2 20 2 19 2 19 -56.887 178.4815 61.6024 -177.6885 -0.0582 -133.8705 44.4805 48.9126 -132.7364 0.2016 -178.6197 177.6497 -1.1716 -0.1083 -179.4642 -0.258 178.5721 -179.9448 -1.1147 0.2349 179.603 179.9167 -0.7152 179.2138 -60.1622 58.3961 61.4137 -177.9623 -59.4039 -59.0158 61.6082 -179.8334 69.577 -171.9444 -53.1404 -172.6187 -54.14 64.6639 -53.5555 64.9232 -176.2729 173.3142 54.1362 -68.0225 54.3133 -64.8647 172.9766 -64.7886 176.0334 53.8747 -64.6281 176.4404 57.2801 57.4428 -61.4886 179.351 175.6999 56.7685 -62.3918 -150.2235 31.4971 85.2062 -93.0733 -32.0867 149.6339 0.8862 -175.1551 179.0905 3.0492 54.2917 -128.2132 -129.6263 47.8688 1.5032 179.6753 -175.9984 2.1737 179.8907 0.6168 -2.4042 178.3219 177.72 -1.7334 -0.5114 -179.9647 0.956 -179.1588 -179.7707 0.1145 179.7416 -1.0431 -0.8067 178.4085 -179.9612 0.827 0.1546 -179.0573 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 607 A 586 A 934 607 2025.2480868259 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 586 RedAO= T EigKep= 1.45D-06 NBF= 586 NBsUse= 582 1.00D-06 EigRej= 9.65D-07 NBFU= 582 Berny optimization. local minimum Step number 31 out of a maximum of 215 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00070 0.00214 0.00330 0.00369 0.00476 0.00719 0.01050 0.01588 0.01801 0.01859 0.02046 0.02139 0.02175 0.02251 0.02271 0.02282 0.02296 0.02306 0.02316 0.02415 0.02548 0.02633 0.02715 0.02944 0.04276 0.04718 0.04922 0.05055 0.05233 0.05340 0.05459 0.05497 0.05597 0.05666 0.05692 0.06393 0.06569 0.08555 0.14212 0.14938 0.15451 0.15689 0.15883 0.15931 0.15990 0.15991 0.15999 0.16000 0.16001 0.16011 0.16023 0.16045 0.16052 0.16094 0.16142 0.16321 0.16850 0.19776 0.20826 0.21592 0.22391 0.22639 0.24432 0.24576 0.24659 0.24992 0.25055 0.26639 0.27662 0.28428 0.29340 0.29899 0.30098 0.30849 0.31320 0.32615 0.33645 0.34156 0.34419 0.34506 0.34553 0.34622 0.34681 0.34734 0.34749 0.34774 0.35131 0.35657 0.35709 0.35824 0.35851 0.36243 0.36345 0.38827 0.39955 0.42614 0.42946 0.43247 0.45203 0.46463 0.47333 0.47857 0.48084 0.49154 0.51547 0.54491 0.55326 0.56755 0.60495 0.65100 0.72617 -1.20508617e-05 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 3.33410 3.32537 2.69497 1.82273 2.59373 2.71698 2.50882 2.46063 2.52073 2.58515 1.92043 2.96527 2.90783 2.91162 2.90046 2.86853 2.07564 2.06381 2.06611 2.06972 2.06602 2.06947 2.06866 2.06535 2.06692 2.06515 2.52155 2.78526 2.04904 2.64797 2.65313 2.03527 2.62996 2.62211 2.04853 2.03667 2.62413 2.04415 2.62907 2.04507 1.89520 2.11721 1.93486 2.23106 1.82848 1.87391 2.19312 2.21615 1.91814 1.88169 1.93924 1.89380 1.91645 1.91367 1.96379 1.85099 1.90247 1.98882 1.86374 1.89216 1.95768 1.91142 1.94902 1.86940 1.89509 1.87785 1.91663 1.94452 1.96030 1.88236 1.86352 1.89313 1.94849 1.91415 1.94477 1.88005 1.89072 1.88335 2.01040 2.10384 2.16804 2.25723 2.01110 2.01349 2.18853 2.05226 2.04193 1.85835 2.21252 2.21222 2.11193 2.03779 2.13289 2.13174 2.07005 2.08123 1.92917 2.18966 2.16433 2.06801 2.10403 2.11108 2.07026 2.10556 2.10736 2.07615 2.08640 2.12055 -0.96850 3.12934 1.09544 -3.13166 -0.00106 -2.31290 0.78505 0.84170 -2.34353 0.00361 -3.12388 3.13331 0.00583 -0.00191 -3.13580 -0.00462 3.12287 3.14083 -0.01487 0.00418 3.13820 -3.14133 -0.00731 3.11032 -1.06489 1.02372 1.04921 -3.12600 -1.03738 -1.04817 1.05981 -3.13476 1.21094 -2.99916 -0.92097 -3.01866 -0.94557 1.13262 -0.92731 1.14578 -3.05922 3.05496 0.97058 -1.15740 0.97827 -1.10612 3.04910 -1.11481 3.08399 0.95602 -1.12334 3.07747 0.99332 1.00235 -1.08003 3.11901 3.08154 0.99916 -1.08498 -2.66112 0.52593 1.45220 -1.64393 -0.62028 2.56677 0.03912 -3.04312 3.13295 0.05071 0.96642 -2.20878 -2.23459 0.87339 0.04359 -3.13566 -3.06457 0.03936 3.12553 0.00360 -0.04680 3.11444 3.09907 -0.03052 -0.00637 -3.13596 0.02094 -3.12386 -3.14042 -0.00204 3.13383 -0.02166 -0.01981 3.10788 -3.14100 0.01458 0.00381 -3.12380 0.00007 0.00007 -0.00007 0.00002 0.00016 0.00003 0.00000 0.00001 -0.00001 0.00017 0.00001 -0.00015 0.00003 0.00002 -0.00001 -0.00008 0.00003 0.00001 0.00001 0.00008 0.00002 0.00003 0.00006 0.00001 0.00002 0.00004 -0.00003 0.00015 0.00000 0.00010 -0.00002 0.00001 0.00003 0.00004 0.00000 -0.00000 0.00003 0.00000 0.00001 0.00001 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0.00004 0.00004 0.00003 0.00003 0.00004 0.00003 0.00003 0.00004 -0.00017 -0.00017 -0.00018 -0.00015 -0.00015 -0.00016 -0.00017 -0.00017 -0.00018 -0.00005 -0.00006 -0.00006 -0.00006 -0.00007 -0.00007 -0.00005 -0.00006 -0.00005 -0.00010 -0.00010 -0.00009 -0.00009 -0.00010 -0.00010 -0.00000 -0.00001 -0.00001 -0.00001 0.00005 0.00006 0.00006 0.00007 -0.00002 -0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 3.33410 3.32538 2.69497 1.82273 2.59374 2.71699 2.50882 2.46063 2.52073 2.58516 1.92043 2.96527 2.90783 2.91163 2.90046 2.86853 2.07565 2.06381 2.06611 2.06973 2.06602 2.06948 2.06866 2.06535 2.06692 2.06515 2.52155 2.78527 2.04904 2.64797 2.65313 2.03527 2.62997 2.62211 2.04853 2.03667 2.62413 2.04415 2.62907 2.04507 1.89518 2.11721 1.93486 2.23105 1.82848 1.87390 2.19312 2.21615 1.91812 1.88169 1.93925 1.89382 1.91646 1.91366 1.96379 1.85099 1.90247 1.98881 1.86374 1.89217 1.95769 1.91143 1.94900 1.86940 1.89508 1.87786 1.91663 1.94453 1.96028 1.88236 1.86352 1.89315 1.94849 1.91416 1.94476 1.88005 1.89072 1.88335 2.01040 2.10383 2.16805 2.25720 2.01112 2.01350 2.18852 2.05227 2.04193 1.85835 2.21251 2.21223 2.11194 2.03779 2.13289 2.13173 2.07006 2.08123 1.92917 2.18966 2.16433 2.06801 2.10403 2.11108 2.07026 2.10556 2.10736 2.07615 2.08640 2.12055 -0.96859 3.12927 1.09536 -3.13167 -0.00105 -2.31281 0.78514 0.84176 -2.34348 0.00360 -3.12387 3.13333 0.00586 -0.00192 -3.13580 -0.00462 3.12286 3.14085 -0.01486 0.00419 3.13821 -3.14135 -0.00733 3.11015 -1.06507 1.02355 1.04904 -3.12618 -1.03755 -1.04833 1.05964 -3.13492 1.21097 -2.99913 -0.92093 -3.01863 -0.94554 1.13266 -0.92728 1.14581 -3.05917 3.05479 0.97041 -1.15758 0.97812 -1.10626 3.04893 -1.11498 3.08383 0.95584 -1.12339 3.07741 0.99327 1.00229 -1.08010 3.11894 3.08150 0.99911 -1.08504 -2.66123 0.52583 1.45211 -1.64402 -0.62039 2.56667 0.03912 -3.04312 3.13294 0.05070 0.96648 -2.20871 -2.23453 0.87346 0.04358 -3.13567 -3.06459 0.03934 3.12554 0.00360 -0.04679 3.11446 3.09908 -0.03051 -0.00636 -3.13595 0.02094 -3.12386 -3.14043 -0.00204 3.13383 -0.02165 -0.01981 3.10789 -3.14100 0.01457 0.00381 -3.12381 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000181 0.000047 0.000748 0.000190 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.137815e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 3 3 4 4 4 5 6 6 6 7 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 13 13 14 14 15 16 17 17 18 19 19 20 20 16 21 8 33 5 12 15 18 15 18 39 8 9 10 11 12 22 23 24 25 26 27 28 29 30 31 13 14 32 16 17 34 19 20 35 36 21 37 21 38 1.7643 1.7597 1.4261 0.9645 1.3725 1.4378 1.3276 1.3021 1.3339 1.368 1.0162 1.5692 1.5388 1.5408 1.5349 1.518 1.0984 1.0921 1.0933 1.0952 1.0933 1.0951 1.0947 1.0929 1.0938 1.0928 1.3343 1.4739 1.0843 1.4012 1.404 1.077 1.3917 1.3876 1.084 1.0778 1.3886 1.0817 1.3912 1.0822 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 8 5 5 12 4 15 15 18 8 8 8 9 9 10 3 3 3 7 7 12 7 7 7 23 23 24 7 7 7 26 26 27 7 7 7 29 29 30 4 4 8 12 12 14 13 13 16 4 4 6 1 1 14 14 14 20 5 5 6 16 16 21 17 17 21 2 2 19 3 4 4 4 5 6 6 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 33 12 15 15 18 18 39 39 9 10 11 10 11 11 7 12 22 12 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 8 13 13 14 32 32 16 17 17 6 34 34 14 19 19 20 35 35 6 36 36 21 37 37 21 38 38 19 20 20 108.5867 121.3072 110.8591 127.8302 104.7644 107.3669 125.6568 126.9759 109.9012 107.8129 111.1102 108.507 109.8043 109.6454 112.517 106.0538 109.0036 113.951 106.7845 108.4129 112.167 109.5161 111.6705 107.1089 108.5806 107.5931 109.815 111.4127 112.3172 107.8516 106.7716 108.4685 111.64 109.6728 111.4269 107.7188 108.3302 107.9081 115.1876 120.5412 124.2197 129.3297 115.2277 115.3645 125.3937 117.5861 116.994 106.4758 126.7678 126.751 121.0047 116.7568 122.2055 122.1394 118.6054 119.2457 110.5332 125.4582 124.0071 118.4882 120.5521 120.9561 118.6172 120.6399 120.7426 118.9548 119.5419 121.4986 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 33 33 33 12 15 5 5 15 15 5 5 12 12 4 4 18 18 39 39 15 15 39 39 9 9 9 10 10 10 11 11 11 8 8 8 10 10 10 11 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 3 3 7 7 22 22 4 4 8 8 12 12 32 32 13 13 17 17 13 13 16 16 1 1 14 14 14 14 35 35 16 16 37 37 17 17 38 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 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 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 8 8 8 5 5 12 12 12 12 15 15 15 15 18 18 15 15 15 15 18 18 18 18 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 7 12 22 18 18 8 13 8 13 6 34 6 34 6 36 4 34 4 34 5 36 5 36 3 12 22 3 12 22 3 12 22 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 4 13 4 13 4 13 14 32 14 32 16 17 16 17 1 19 1 19 20 35 20 35 21 37 21 37 21 38 21 38 2 20 2 20 2 19 2 -55.4911 179.2982 62.764 -179.4307 -0.0605 -132.5192 44.9802 48.226 -134.2746 0.2066 -178.9849 179.5254 0.3338 -0.1096 -179.668 -0.2647 178.927 179.956 -0.8522 0.2397 179.8059 -179.9848 -0.4187 178.208 -61.0138 58.655 60.1152 -179.1065 -59.4377 -60.0556 60.7227 -179.6085 69.3815 -171.8393 -52.7678 -172.9562 -54.177 64.8945 -53.1309 65.6483 -175.2801 175.0362 55.6099 -66.314 56.0505 -63.3758 174.7003 -63.874 176.6997 54.7758 -64.3624 176.326 56.9132 57.4306 -61.881 178.7061 176.5594 57.2479 -62.165 -152.4711 30.1336 83.2051 -94.1903 -35.5397 147.0649 2.2416 -174.3577 179.5048 2.9055 55.3719 -126.5536 -128.0326 50.0418 2.4978 -179.6603 -175.5869 2.255 179.0799 0.206 -2.6816 178.4445 177.5635 -1.7489 -0.365 -179.6773 1.2 -178.9839 -179.9331 -0.117 179.5554 -1.2409 -1.1351 178.0686 -179.9658 0.8351 0.2183 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0512439392 PCM SMD-Coulomb. 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6.157190 8.274811 0.000000 C15H18Cl2N3O(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.0859999999998 AuxInfo=1/0/N:9,10,11,17,20,13,19,18,15,14,21,16,12,8,7,2,1,6,5,4,3/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,19.2/rA:39nClClONN2NCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s3s7;s7;s7;s7;s4s8;s12;s13;s4s6;s1s14;s14;s5s6;s16;s17;s2s19s20;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s3;s15;s17;s18;s19;s20;s6;/rC:1.2959,1.5108,1.8469;5.5367,-.7053,-.6497;-2.7855,-1.1874,1.9282;-1.0602,1.1438,-.2384;-.2629,1.1889,-1.3547;-.9838,3.1927,-.8238;-3.6166,-.9537,-.4095;-2.7855,-.3476,.7756;-3.6136,.0185,-1.6023;-5.0687,-1.1293,.0746;-3.0497,-2.3121,-.8443;-1.3268,-.0957,.4397;-.3395,-.958,.6893;1.1015,-.8358,.405;-1.4931,2.3571,.0827;1.9268,.2133,.8313;1.7114,-1.8721,-.3198;-.2318,2.4468,-1.6896;3.2818,.2655,.518;3.0574,-1.8451,-.6557;3.8273,-.7648,-.2364;-3.2532,.6124,1.0326;-2.6302,.0917,-2.0717;-4.3089,-.339,-2.3665;-3.9347,1.0229,-1.3062;-5.6971,-1.4676,-.7536;-5.4829,-.1864,.4469;-5.1553,-1.882,.8648;-2.0398,-2.2159,-1.251;-3.6833,-2.7426,-1.625;-3.0185,-3.0172,-.01;-.6499,-1.9044,1.1177;-3.6997,-1.3624,2.1811;-2.1201,2.6175,.9188;1.1022,-2.7096,-.6403;.301,2.8565,-2.5322;3.8953,1.0857,.8656;3.4989,-2.6496,-1.2294;-1.1321,4.1976,-.8525; 0.4592903 0.1549585 0.1400096 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= 599 599 599 599 599 MxSgAt= 39 MxSgA2= 39. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 586 RedAO= T EigKep= 1.03D-06 NBF= 586 NBsUse= 583 1.00D-06 EigRej= 8.28D-07 NBFU= 583 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= 599 599 599 599 599 MxSgAt= 39 MxSgA2= 39. 1 -3.67338588e+00 4.08287815e+00 -1.11390374e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 17 17 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002535709 0.008058965 0.012961118 0.014577281 0.002066392 -0.003718003 -0.000300078 -0.010683523 0.008700271 -0.006188424 -0.008677618 0.004694689 0.009267563 -0.006022067 -0.015196636 -0.001151248 0.013028016 0.002564543 -0.002265819 -0.000659522 -0.002293402 0.000393195 0.011460797 -0.004395762 -0.000137665 0.004967750 -0.003523784 -0.005064312 -0.001016396 0.001906258 0.002315380 -0.004142552 -0.003308986 -0.001366366 -0.004452021 0.002330248 0.001559621 -0.004421182 -0.000828324 -0.003475006 -0.002123311 0.000453266 -0.009406023 0.000776085 0.012833709 0.003281137 -0.002639391 -0.004815066 -0.001391144 -0.004206001 -0.002977475 0.006577383 0.011426927 -0.008468934 0.002950481 0.003528138 0.002365531 0.000307735 -0.003253837 -0.004047391 -0.006979306 -0.000837133 0.001848558 0.000710520 -0.001477921 0.000750507 0.001321834 -0.000218270 0.000455501 -0.001198576 -0.000694961 -0.000949586 0.000001222 0.001013934 0.001434253 -0.000572097 -0.000146157 -0.001544464 -0.000114136 0.001532154 0.001048194 0.001067287 -0.001629755 0.001177865 0.001218854 0.000790474 0.000246844 -0.001442117 0.000246221 -0.001038653 0.000071497 -0.000573642 0.001966431 -0.001412705 -0.000174221 0.000116865 -0.001130762 -0.001051914 0.000254952 0.000346945 -0.000660308 -0.000661513 -0.001003609 -0.000625153 -0.000286569 0.000218671 0.000152734 -0.000204623 0.000201817 0.000226105 0.000364862 0.000992566 -0.000185090 -0.000570829 -0.000245887 0.001297253 0.000355537 0.015196636 0.004503942 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1742.45816718972 -1742.45816778164 -0.000000591922 -1742.45816778408 -0.000000002438 -1742.45816778752 -0.000000003433 -1742.45816778780 -0.000000000284 -1742.45816778790 -0.000000000104 -1742.45816778785 0.000000000049 -1742.45816778795 -0.000000000100 -1742.45816779 8 1.736629696357e+03 -8.091012798182e+03 2.604916486239e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414829134 LenY= 1414460078 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) PT219589.600S Fri Nov 1 03:35:37 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 Cl Cl O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.112923 0.383547 -0.278180 0.006892 0.107588 -0.129547 0.549462 -0.171354 -0.628228 -0.457128 -0.632100 -0.619594 -0.792651 1.055874 0.046968 0.034598 -0.571508 -0.049046 -0.338162 -0.623117 0.369746 0.185143 0.159787 0.171289 0.161572 0.166561 0.157029 0.155882 0.162878 0.165854 0.171360 0.207924 0.305440 0.248722 0.177787 0.220405 0.195583 0.186039 0.423764 1.00000 -101.57641 -101.57156 -19.14608 -14.47443 -14.44579 -14.40421 -10.32429 -10.29907 -10.26606 -10.26089 -10.25864 -10.25662 -10.22509 -10.21619 -10.21130 -10.20632 -10.20409 -10.20113 -10.16624 -10.16596 -10.16003 -9.49136 -9.48609 -7.25585 -7.25066 -7.24628 -7.24576 -7.24100 -7.24056 -1.16485 -1.05224 -1.01022 -0.93089 -0.92562 -0.89331 -0.85682 -0.84089 -0.82254 -0.77872 -0.76449 -0.72917 -0.71393 -0.70008 -0.69471 -0.69238 -0.65832 -0.64271 -0.62749 -0.59577 -0.57630 -0.55655 -0.54733 -0.54068 -0.52291 -0.51683 -0.50998 -0.49714 -0.48283 -0.48024 -0.47372 -0.45662 -0.44948 -0.44432 -0.43345 -0.42659 -0.40691 -0.40548 -0.39808 -0.39348 -0.38739 -0.38465 -0.38299 -0.37522 -0.37418 -0.35807 -0.35507 -0.34178 -0.34027 -0.33727 -0.33638 -0.33235 -0.31180 -0.29357 -0.27839 -0.25901 -0.08487 -0.05474 -0.04972 -0.03883 -0.02072 -0.01318 -0.00784 -0.00078 0.00268 0.00893 0.01481 0.01973 0.02114 0.02653 0.03063 0.03483 0.04263 0.04577 0.04644 0.04770 0.05134 0.05967 0.06141 0.06478 0.07042 0.07380 0.07729 0.07951 0.08404 0.08876 0.09077 0.09724 0.09967 0.10012 0.10336 0.10548 0.10750 0.10861 0.11536 0.11844 0.12039 0.12601 0.12888 0.13036 0.13145 0.13810 0.14166 0.14466 0.15015 0.15152 0.15482 0.15750 0.15879 0.16226 0.16570 0.16843 0.16997 0.17438 0.17762 0.17983 0.18336 0.18374 0.18634 0.18972 0.19247 0.19614 0.19687 0.20125 0.20406 0.20689 0.21009 0.21451 0.21700 0.21920 0.22133 0.22858 0.22917 0.23221 0.23499 0.23592 0.23718 0.24115 0.24242 0.24682 0.24889 0.25063 0.25415 0.26066 0.26309 0.26606 0.26941 0.27247 0.27696 0.27868 0.28031 0.28658 0.28821 0.28958 0.29842 0.30021 0.30411 0.30604 0.31194 0.32033 0.32290 0.32695 0.32911 0.33231 0.33347 0.34159 0.34667 0.35013 0.35403 0.35950 0.36094 0.37183 0.37807 0.38567 0.39924 0.40469 0.40763 0.41898 0.42368 0.43319 0.43721 0.44054 0.45279 0.45554 0.46620 0.46978 0.47580 0.48468 0.49216 0.49464 0.50504 0.51653 0.52131 0.52525 0.53093 0.54173 0.54897 0.55336 0.55957 0.56474 0.57088 0.57194 0.57907 0.58635 0.59156 0.59739 0.60274 0.60612 0.61658 0.61985 0.62422 0.62747 0.63691 0.63837 0.64624 0.64814 0.65304 0.65847 0.66075 0.66692 0.67280 0.67907 0.68456 0.68761 0.69172 0.69683 0.70326 0.70493 0.71573 0.71896 0.72230 0.72864 0.73758 0.74333 0.74743 0.75610 0.75907 0.76098 0.76919 0.78145 0.78806 0.79174 0.80142 0.80942 0.81774 0.82647 0.83192 0.83923 0.84077 0.84486 0.84999 0.85420 0.85529 0.86642 0.87802 0.88093 0.88620 0.88819 0.90317 0.90524 0.91561 0.92301 0.93029 0.93681 0.94794 0.95112 0.95697 0.96338 0.97261 0.97870 0.98571 1.00020 1.00433 1.02859 1.03620 1.03785 1.04645 1.05793 1.06168 1.07116 1.07935 1.09396 1.10022 1.10347 1.11415 1.11585 1.13242 1.14696 1.15855 1.17005 1.18280 1.18968 1.19207 1.21626 1.22450 1.23542 1.23994 1.25366 1.25476 1.25821 1.27861 1.28318 1.28887 1.31755 1.32879 1.34485 1.35655 1.37381 1.38781 1.39718 1.42558 1.44537 1.45197 1.45825 1.47110 1.48487 1.49336 1.50013 1.51165 1.51823 1.53051 1.53510 1.53883 1.54860 1.54971 1.56202 1.57370 1.57486 1.57870 1.59242 1.59656 1.60480 1.60642 1.61687 1.61904 1.62308 1.63820 1.65202 1.65657 1.66360 1.66817 1.67723 1.68522 1.68990 1.69737 1.71620 1.72526 1.73863 1.74054 1.75056 1.76143 1.76695 1.77775 1.78440 1.78921 1.79277 1.80577 1.81476 1.82092 1.83072 1.84589 1.85092 1.85921 1.88686 1.89046 1.90678 1.91632 1.92704 1.93326 1.95502 1.97178 1.98000 1.98501 1.99547 2.00806 2.00912 2.01674 2.02405 2.04043 2.05353 2.05656 2.06797 2.08495 2.09662 2.10642 2.11933 2.14523 2.15060 2.17176 2.17889 2.21145 2.22121 2.23118 2.23547 2.24623 2.24668 2.26383 2.27138 2.28047 2.29093 2.30812 2.31971 2.34883 2.35406 2.37485 2.38233 2.39859 2.41455 2.42509 2.43544 2.45160 2.46022 2.46588 2.48282 2.49593 2.50659 2.51392 2.51924 2.52310 2.52881 2.53705 2.54761 2.55358 2.55992 2.56308 2.57554 2.57803 2.58881 2.59947 2.61102 2.61977 2.63884 2.66049 2.66560 2.68366 2.68749 2.69438 2.70552 2.72548 2.72892 2.74972 2.75778 2.76119 2.77110 2.77990 2.78263 2.79712 2.80533 2.80944 2.81647 2.82711 2.82978 2.83555 2.83886 2.86274 2.86837 2.87666 2.88876 2.90138 2.90681 2.92372 2.94758 2.96755 2.98833 3.01525 3.03524 3.05334 3.07087 3.07724 3.11322 3.12830 3.14677 3.15045 3.15444 3.15935 3.18556 3.19513 3.22983 3.25917 3.28940 3.29478 3.33057 3.35381 3.36951 3.44351 3.46260 3.48969 3.54137 3.54817 3.60867 3.64030 3.64453 3.67095 3.74504 3.78194 3.78338 3.78967 3.79729 3.81221 3.82059 3.83008 3.83742 3.85193 3.88317 3.90589 3.93094 3.98394 4.00001 4.05911 4.12282 4.13884 4.18542 4.24927 4.28592 4.30102 4.39500 4.56778 4.74190 4.81182 4.88108 5.09175 5.11189 5.42932 5.43996 5.67624 9.76652 9.84616 23.50376 23.71371 23.79430 23.81137 23.87619 23.89331 23.89867 23.92355 23.96689 23.99001 23.99648 24.00303 24.05865 24.13884 24.23683 25.82093 26.01830 26.09896 26.33217 26.57805 26.78537 35.47099 35.48963 35.63276 49.94065 215.75797 215.85429 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 Cl Cl O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.170002 0.396898 -0.254845 -0.041142 0.094269 -0.159109 0.656562 -0.315385 -0.635419 -0.537034 -0.616402 0.157776 -1.364003 1.341685 0.091624 -0.632253 -0.399650 -0.024255 -0.308261 -0.634114 0.371321 0.195325 0.160599 0.171529 0.162010 0.168104 0.158857 0.154390 0.161763 0.166468 0.171785 0.213971 0.287294 0.250111 0.182347 0.223974 0.199810 0.188648 0.424752 1.00000 -3.80741391e+00 4.10455404e+00 -1.22529955e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -9.6775 10.4327 -3.1144 14.5669 -112.4324 -83.8507 -133.8505 -11.6777 -3.7118 -7.8946 -2.3879 26.1938 -23.8060 -11.6777 -3.7118 -7.8946 -154.0015 169.8735 -15.9321 -46.9076 14.4961 26.2784 -14.5580 30.0266 -43.2571 5.7063 -7293.0758 -1286.2565 -1066.8923 118.1436 -95.9691 -212.0933 -141.0468 -47.8571 -58.3054 -1443.5321 -1369.7678 -411.0950 19.4917 -40.5364 9.2192 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1742.4581678 4.301E-9 5.8E-5 -1.7015263,18.8159078,-17.1143815,-7.8274372,-6.1331743,6.4401666 C01 [X(C15H18Cl2N3O1)] -3.9391924 4.1541052 0.2670149 0.000018194 0.000094207 0.000036656 0.000062097 0.000007846 -0.000036683 0.000088765 0.000004144 0.000029130 -0.000004870 0.000150345 0.000081601 0.000146629 -0.000078059 -0.000284535 -0.000101324 0.000077349 0.000029385 0.000058637 -0.000103786 -0.000001896 -0.000074454 0.000152903 -0.000005878 0.000071372 -0.000009192 -0.000019915 -0.000026582 -0.000016104 0.000090211 0.000000297 -0.000003646 0.000019488 -0.000016028 -0.000082303 -0.000069091 -0.000174550 -0.000117993 0.000038460 0.000123301 -0.000034861 -0.000097720 -0.000084381 0.000001363 0.000037051 -0.000026451 0.000028510 0.000021445 -0.000048201 0.000026127 0.000009856 0.000018004 -0.000088147 -0.000044821 0.000007953 0.000018322 -0.000010421 0.000007539 -0.000007577 0.000006552 -0.000015752 -0.000017109 -0.000009667 -0.000025267 0.000017468 0.000022592 0.000008313 0.000006778 0.000006514 -0.000003563 -0.000020979 -0.000012128 0.000009631 0.000039713 0.000070057 -0.000009274 0.000000282 0.000000686 -0.000000843 0.000032310 0.000031563 0.000045533 -0.000086899 -0.000005915 0.000009537 -0.000000420 0.000030839 -0.000026323 -0.000032458 0.000014485 -0.000004318 -0.000034185 0.000065968 -0.000016679 0.000015564 0.000044950 -0.000047116 0.000094582 -0.000016690 0.000016683 -0.000003182 -0.000006496 -0.000002017 -0.000009401 0.000009665 0.000002225 -0.000023285 -0.000041973 0.000001021 0.000012102 -0.000012561 0.000002428 -0.000019075 -0.000001213 0.000009833 0.000008745 -0.000019553 309.0859999999998 AuxInfo=1/0/N:9,10,11,17,20,13,19,18,15,14,21,16,12,8,7,2,1,6,5,4,3/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,19.2/rA:39nClClONN2NCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s3s7;s7;s7;s7;s4s8;s12;s13;s4s6;s1s14;s14;s5s6;s16;s17;s2s19s20;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s3;s15;s17;s18;s19;s20;s6;/rC:1.2337,.8578,2.1674;5.3988,-.3257,-1.0545;-2.7859,-1.8635,1.5499;-1.2075,1.0838,.1615;-.4631,1.5019,-.9132;-1.1981,3.2143,.246;-3.7274,-.9381,-.5637;-2.8551,-.7059,.7198;-3.7979,.3577,-1.3905;-5.1521,-1.304,-.1054;-3.1544,-2.073,-1.4236;-1.4184,-.3136,.4259;-.4041,-1.1777,.3554;1.0198,-.9254,.0704;-1.6489,2.1209,.8629;1.8429,-.0355,.7732;1.6161,-1.6625,-.9652;-.4719,2.8017,-.8374;3.1809,.1566,.4419;2.9446,-1.4875,-1.3255;3.7115,-.5677,-.6175;-3.3293,.1098,1.2823;-2.8387,.6065,-1.8495;-4.5204,.2344,-2.2019;-4.1248,1.2081,-.7826;-5.811,-1.387,-.974;-5.5673,-.5389,.559;-5.1878,-2.2684,.4113;-2.1662,-1.8213,-1.8168;-3.8144,-2.2586,-2.2758;-3.0713,-3.0022,-.8544;-.6759,-2.2204,.4765;-3.684,-2.1387,1.7691;-2.2421,2.0861,1.7612;1.0095,-2.3774,-1.5093;.0136,3.4716,-1.5282;3.7935,.8468,1.0062;3.3751,-2.0573,-2.1386;-1.3673,4.1724,.5396; Gaussian 16 GINC-HAMILTON34 APULGAR Optimization diniconazole_Z CONF12 octanol EM64L-G16RevC.01 111 C1[X(C15H18Cl2N3O)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.0859999999998 AuxInfo=1/0/N:9,10,11,17,20,13,19,18,15,14,21,16,12,8,7,2,1,6,5,4,3/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,19.2/rA:39nClClONN2NCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s3s7;s7;s7;s7;s4s8;s12;s13;s4s6;s1s14;s14;s5s6;s16;s17;s2s19s20;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s3;s15;s17;s18;s19;s20;s6;/rC:1.2337,.8578,2.1674;5.3988,-.3257,-1.0545;-2.7859,-1.8635,1.5499;-1.2075,1.0838,.1615;-.4631,1.5019,-.9132;-1.1981,3.2143,.246;-3.7274,-.9381,-.5637;-2.8551,-.7059,.7198;-3.7979,.3577,-1.3905;-5.1521,-1.304,-.1054;-3.1544,-2.073,-1.4236;-1.4184,-.3136,.4259;-.4041,-1.1777,.3554;1.0198,-.9254,.0704;-1.6489,2.1209,.8629;1.8429,-.0355,.7732;1.6161,-1.6625,-.9652;-.4719,2.8017,-.8374;3.1809,.1566,.4419;2.9446,-1.4875,-1.3255;3.7115,-.5677,-.6175;-3.3293,.1098,1.2823;-2.8387,.6065,-1.8495;-4.5204,.2344,-2.2019;-4.1248,1.2081,-.7826;-5.811,-1.387,-.974;-5.5673,-.5389,.559;-5.1878,-2.2684,.4113;-2.1662,-1.8213,-1.8168;-3.8144,-2.2586,-2.2758;-3.0713,-3.0022,-.8544;-.6759,-2.2204,.4765;-3.684,-2.1387,1.7691;-2.2421,2.0861,1.7612;1.0095,-2.3774,-1.5093;.0136,3.4716,-1.5282;3.7935,.8468,1.0062;3.3751,-2.0573,-2.1386;-1.3673,4.1724,.5396; Optimization diniconazole_Z CONF12 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 35 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 3 3 4 4 4 5 6 6 6 7 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 13 13 14 14 15 16 17 17 18 19 19 20 20 16 21 8 33 5 12 15 18 15 18 39 8 9 10 11 12 22 23 24 25 26 27 28 29 30 31 13 14 32 16 17 34 19 20 35 36 21 37 21 38 1.7643 1.7597 1.4261 0.9645 1.3725 1.4378 1.3276 1.3021 1.3339 1.368 1.0162 1.5692 1.5388 1.5408 1.5349 1.518 1.0984 1.0921 1.0933 1.0952 1.0933 1.0951 1.0947 1.0929 1.0938 1.0928 1.3343 1.4739 1.0843 1.4012 1.404 1.077 1.3917 1.3876 1.084 1.0778 1.3886 1.0817 1.3912 1.0822 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 8 5 5 12 4 15 15 18 8 8 8 9 9 10 3 3 3 7 7 12 7 7 7 23 23 24 7 7 7 26 26 27 7 7 7 29 29 30 4 4 8 12 12 14 13 13 16 4 4 6 1 1 14 14 14 20 5 5 6 16 16 21 17 17 21 2 2 19 3 4 4 4 5 6 6 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 33 12 15 15 18 18 39 39 9 10 11 10 11 11 7 12 22 12 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 8 13 13 14 32 32 16 17 17 6 34 34 14 19 19 20 35 35 6 36 36 21 37 37 21 38 38 19 20 20 108.5867 121.3072 110.8591 127.8302 104.7644 107.3669 125.6568 126.9759 109.9012 107.8129 111.1102 108.507 109.8043 109.6454 112.517 106.0538 109.0036 113.951 106.7845 108.4129 112.167 109.5161 111.6705 107.1089 108.5806 107.5931 109.815 111.4127 112.3172 107.8516 106.7716 108.4685 111.64 109.6728 111.4269 107.7188 108.3302 107.9081 115.1876 120.5412 124.2197 129.3297 115.2277 115.3645 125.3937 117.5861 116.994 106.4758 126.7678 126.751 121.0047 116.7568 122.2055 122.1394 118.6054 119.2457 110.5332 125.4582 124.0071 118.4882 120.5521 120.9561 118.6172 120.6399 120.7426 118.9548 119.5419 121.4986 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 33 33 33 12 15 5 5 15 15 5 5 12 12 4 4 18 18 39 39 15 15 39 39 9 9 9 10 10 10 11 11 11 8 8 8 10 10 10 11 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 3 3 7 7 22 22 4 4 8 8 12 12 32 32 13 13 17 17 13 13 16 16 1 1 14 14 14 14 35 35 16 16 37 37 17 17 38 38 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 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 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 8 8 8 5 5 12 12 12 12 15 15 15 15 18 18 15 15 15 15 18 18 18 18 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 7 12 22 18 18 8 13 8 13 6 34 6 34 6 36 4 34 4 34 5 36 5 36 3 12 22 3 12 22 3 12 22 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 4 13 4 13 4 13 14 32 14 32 16 17 16 17 1 19 1 19 20 35 20 35 21 37 21 37 21 38 21 38 2 20 2 20 2 19 2 19 -55.4911 179.2982 62.764 -179.4307 -0.0605 -132.5192 44.9802 48.226 -134.2746 0.2066 -178.9849 179.5254 0.3338 -0.1096 -179.668 -0.2647 178.927 179.956 -0.8522 0.2397 179.8059 -179.9848 -0.4187 178.208 -61.0138 58.655 60.1152 -179.1065 -59.4377 -60.0556 60.7227 -179.6085 69.3815 -171.8393 -52.7678 -172.9562 -54.177 64.8945 -53.1309 65.6483 -175.2801 175.0362 55.6099 -66.314 56.0505 -63.3758 174.7003 -63.874 176.6997 54.7758 -64.3624 176.326 56.9132 57.4306 -61.881 178.7061 176.5594 57.2479 -62.165 -152.4711 30.1336 83.2051 -94.1903 -35.5397 147.0649 2.2416 -174.3577 179.5048 2.9055 55.3719 -126.5536 -128.0326 50.0418 2.4978 -179.6603 -175.5869 2.255 179.0799 0.206 -2.6816 178.4445 177.5635 -1.7489 -0.365 -179.6773 1.2 -178.9839 -179.9331 -0.117 179.5554 -1.2409 -1.1351 178.0686 -179.9658 0.8351 0.2183 -178.9808 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00033 0.00193 0.00244 0.00356 0.00462 0.00548 0.00849 0.00961 0.01060 0.01281 0.01708 0.01768 0.01787 0.01847 0.01893 0.02074 0.02384 0.02450 0.02633 0.02739 0.02874 0.02976 0.03200 0.04441 0.04488 0.04507 0.04525 0.04650 0.04682 0.04723 0.04959 0.05072 0.05226 0.05844 0.06179 0.06355 0.07070 0.07383 0.10082 0.10823 0.11421 0.11550 0.11806 0.11878 0.11950 0.12216 0.12365 0.12450 0.12872 0.13694 0.14119 0.14332 0.14488 0.15189 0.15246 0.15536 0.16303 0.16940 0.17316 0.17998 0.18206 0.18650 0.18730 0.19677 0.20167 0.21267 0.22983 0.24771 0.25093 0.25379 0.25818 0.26682 0.27252 0.27520 0.28449 0.29913 0.31678 0.32288 0.32852 0.32945 0.33081 0.33193 0.33279 0.33300 0.33416 0.33664 0.33947 0.34098 0.34229 0.35832 0.35956 0.36303 0.36356 0.36702 0.37535 0.37780 0.38101 0.40385 0.41921 0.42987 0.43820 0.45110 0.45668 0.46384 0.46755 0.50310 0.51621 0.52370 0.56068 0.62904 0.69517 Angle between quadratic step and forces= 82.55 degrees. 1 2 3 4 0.06737251 0.00200614 0.00000143 0.00000000 0.00121169 0.00000216 0.00000200 0.00000200 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 3.33410 3.32537 2.69497 1.82273 2.59373 2.71698 2.50882 2.46063 2.52073 2.58515 1.92043 2.96527 2.90783 2.91162 2.90046 2.86853 2.07564 2.06381 2.06611 2.06972 2.06602 2.06947 2.06866 2.06535 2.06692 2.06515 2.52155 2.78526 2.04904 2.64797 2.65313 2.03527 2.62996 2.62211 2.04853 2.03667 2.62413 2.04415 2.62907 2.04507 1.89520 2.11721 1.93486 2.23106 1.82848 1.87391 2.19312 2.21615 1.91814 1.88169 1.93924 1.89380 1.91645 1.91367 1.96379 1.85099 1.90247 1.98882 1.86374 1.89216 1.95768 1.91142 1.94902 1.86940 1.89509 1.87785 1.91663 1.94452 1.96030 1.88236 1.86352 1.89313 1.94849 1.91415 1.94477 1.88005 1.89072 1.88335 2.01040 2.10384 2.16804 2.25723 2.01110 2.01349 2.18853 2.05226 2.04193 1.85835 2.21252 2.21222 2.11193 2.03779 2.13289 2.13174 2.07005 2.08123 1.92917 2.18966 2.16433 2.06801 2.10403 2.11108 2.07026 2.10556 2.10736 2.07615 2.08640 2.12055 -0.96850 3.12934 1.09544 -3.13166 -0.00106 -2.31290 0.78505 0.84170 -2.34353 0.00361 -3.12388 3.13331 0.00583 -0.00191 -3.13580 -0.00462 3.12287 3.14083 -0.01487 0.00418 3.13820 -3.14133 -0.00731 3.11032 -1.06489 1.02372 1.04921 -3.12600 -1.03738 -1.04817 1.05981 -3.13476 1.21094 -2.99916 -0.92097 -3.01866 -0.94557 1.13262 -0.92731 1.14578 -3.05922 3.05496 0.97058 -1.15740 0.97827 -1.10612 3.04910 -1.11481 3.08399 0.95602 -1.12334 3.07747 0.99332 1.00235 -1.08003 3.11901 3.08154 0.99916 -1.08498 -2.66112 0.52593 1.45220 -1.64393 -0.62028 2.56677 0.03912 -3.04312 3.13295 0.05071 0.96642 -2.20878 -2.23459 0.87339 0.04359 -3.13566 -3.06457 0.03936 3.12553 0.00360 -0.04680 3.11444 3.09907 -0.03052 -0.00637 -3.13596 0.02094 -3.12386 -3.14042 -0.00204 3.13383 -0.02166 -0.01981 3.10788 -3.14100 0.01458 0.00381 -3.12380 0.00007 0.00007 -0.00007 0.00002 0.00016 0.00003 0.00000 0.00001 -0.00001 0.00017 0.00001 -0.00015 0.00003 0.00002 -0.00001 -0.00008 0.00003 0.00001 0.00001 0.00008 0.00002 0.00003 0.00006 0.00001 0.00002 0.00004 -0.00003 0.00015 0.00000 0.00010 -0.00002 0.00001 0.00003 0.00004 0.00000 -0.00000 0.00003 0.00000 0.00001 0.00001 -0.00018 -0.00003 0.00013 -0.00010 -0.00015 -0.00001 -0.00001 0.00002 -0.00013 0.00003 0.00005 0.00008 0.00005 -0.00008 0.00004 0.00006 -0.00004 -0.00018 0.00004 0.00008 0.00002 0.00002 -0.00006 -0.00001 -0.00000 0.00003 -0.00001 0.00001 -0.00008 0.00001 0.00002 0.00005 -0.00002 0.00001 -0.00002 0.00002 0.00002 0.00001 -0.00004 0.00003 0.00001 -0.00012 0.00004 0.00008 -0.00001 0.00001 0.00000 -0.00004 -0.00000 0.00004 0.00009 -0.00006 -0.00003 0.00001 -0.00000 -0.00001 0.00008 -0.00005 -0.00003 0.00002 -0.00002 -0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00007 0.00008 -0.00002 -0.00000 0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00005 -0.00007 -0.00005 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00002 -0.00001 0.00001 0.00002 -0.00003 -0.00001 0.00001 -0.00005 -0.00006 -0.00008 0.00005 0.00004 0.00002 -0.00001 -0.00002 -0.00005 0.00004 0.00003 0.00004 -0.00006 -0.00007 -0.00006 0.00003 0.00002 0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00002 -0.00000 0.00001 -0.00002 -0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00014 0.00033 -0.00037 -0.00010 0.00102 0.00060 -0.00031 -0.00025 0.00013 0.00045 -0.00007 0.00059 -0.00006 0.00051 -0.00052 -0.00022 0.00022 -0.00032 -0.00017 0.00162 0.00010 0.00044 -0.00051 0.00006 0.00012 0.00026 -0.00018 0.00054 -0.00022 0.00003 -0.00027 0.00032 0.00016 0.00013 0.00010 0.00011 -0.00001 0.00005 0.00008 -0.00001 -0.00135 -0.00384 0.00007 0.00383 -0.00027 -0.00007 0.00060 -0.00054 -0.00139 0.00055 -0.00039 -0.00100 0.00310 -0.00095 -0.00103 -0.00135 -0.00019 0.00028 0.00097 0.00138 0.00301 0.00117 -0.00494 -0.00101 -0.00011 0.00200 -0.00126 0.00153 -0.00264 -0.00093 0.00053 0.00281 -0.00044 0.00135 -0.00191 0.00119 -0.00001 -0.00009 0.00225 -0.00303 0.00061 -0.00282 0.00202 0.00083 -0.00139 0.00098 0.00038 0.00008 -0.00033 0.00026 0.00008 0.00003 -0.00011 -0.00025 -0.00014 0.00039 0.00019 -0.00040 0.00020 -0.00013 0.00007 0.00005 0.00007 0.00010 -0.00017 -0.00003 -0.00007 0.00011 -0.04105 -0.03979 -0.04059 -0.00414 0.00117 0.01914 0.01497 0.01290 0.00872 -0.00091 -0.00168 0.00477 0.00400 -0.00096 -0.00069 0.00030 0.00106 0.00131 0.00208 0.00045 0.00018 -0.00058 -0.00085 -0.04729 -0.04965 -0.04709 -0.04563 -0.04799 -0.04543 -0.04458 -0.04694 -0.04438 0.00802 0.00943 0.00959 0.00731 0.00872 0.00888 0.00738 0.00879 0.00895 -0.02640 -0.02539 -0.02825 -0.02450 -0.02349 -0.02636 -0.02710 -0.02609 -0.02896 -0.00892 -0.01101 -0.01057 -0.00883 -0.01092 -0.01048 -0.00875 -0.01084 -0.01040 -0.05203 -0.04758 -0.04991 -0.04546 -0.05227 -0.04782 0.00437 0.00354 -0.00017 -0.00100 0.00657 0.00530 0.00743 0.00616 -0.00294 -0.00312 -0.00169 -0.00187 0.00250 0.00228 0.00131 0.00109 0.00093 0.00150 0.00110 0.00167 0.00000 -0.00003 0.00022 0.00019 -0.00010 0.00031 -0.00067 -0.00026 -0.00043 -0.00085 -0.00041 -0.00082 0.00014 0.00033 -0.00037 -0.00010 0.00102 0.00060 -0.00031 -0.00025 0.00013 0.00044 -0.00007 0.00059 -0.00006 0.00051 -0.00052 -0.00022 0.00022 -0.00032 -0.00017 0.00162 0.00010 0.00044 -0.00051 0.00006 0.00012 0.00026 -0.00018 0.00054 -0.00022 0.00003 -0.00027 0.00032 0.00016 0.00013 0.00010 0.00011 -0.00001 0.00005 0.00008 -0.00001 -0.00135 -0.00384 0.00007 0.00382 -0.00027 -0.00007 0.00060 -0.00054 -0.00139 0.00055 -0.00039 -0.00100 0.00310 -0.00095 -0.00103 -0.00135 -0.00019 0.00028 0.00097 0.00138 0.00301 0.00117 -0.00493 -0.00101 -0.00011 0.00200 -0.00127 0.00153 -0.00264 -0.00093 0.00052 0.00281 -0.00044 0.00135 -0.00191 0.00119 -0.00001 -0.00009 0.00225 -0.00304 0.00060 -0.00282 0.00202 0.00083 -0.00139 0.00098 0.00038 0.00008 -0.00033 0.00026 0.00008 0.00003 -0.00011 -0.00025 -0.00014 0.00040 0.00019 -0.00040 0.00020 -0.00013 0.00007 0.00005 0.00007 0.00010 -0.00017 -0.00003 -0.00007 0.00011 -0.04105 -0.03979 -0.04059 -0.00413 0.00117 0.01914 0.01497 0.01290 0.00873 -0.00091 -0.00169 0.00478 0.00401 -0.00096 -0.00069 0.00030 0.00107 0.00131 0.00208 0.00044 0.00018 -0.00058 -0.00085 -0.04729 -0.04965 -0.04709 -0.04563 -0.04799 -0.04543 -0.04458 -0.04694 -0.04438 0.00801 0.00943 0.00959 0.00731 0.00872 0.00888 0.00738 0.00879 0.00895 -0.02640 -0.02539 -0.02825 -0.02450 -0.02349 -0.02635 -0.02710 -0.02609 -0.02896 -0.00892 -0.01101 -0.01057 -0.00883 -0.01092 -0.01048 -0.00875 -0.01084 -0.01040 -0.05203 -0.04758 -0.04991 -0.04546 -0.05227 -0.04782 0.00436 0.00354 -0.00017 -0.00099 0.00657 0.00530 0.00743 0.00616 -0.00294 -0.00312 -0.00169 -0.00187 0.00250 0.00228 0.00131 0.00108 0.00093 0.00150 0.00110 0.00167 0.00000 -0.00003 0.00022 0.00019 -0.00010 0.00031 -0.00067 -0.00026 -0.00043 -0.00085 -0.00041 -0.00082 3.33423 3.32570 2.69460 1.82264 2.59475 2.71758 2.50851 2.46038 2.52085 2.58560 1.92037 2.96586 2.90776 2.91214 2.89993 2.86831 2.07586 2.06349 2.06594 2.07134 2.06612 2.06991 2.06815 2.06541 2.06703 2.06541 2.52136 2.78580 2.04882 2.64800 2.65286 2.03559 2.63013 2.62223 2.04863 2.03678 2.62412 2.04421 2.62915 2.04506 1.89385 2.11337 1.93492 2.23488 1.82821 1.87384 2.19373 2.21561 1.91675 1.88224 1.93885 1.89280 1.91955 1.91272 1.96276 1.84964 1.90229 1.98910 1.86471 1.89354 1.96070 1.91259 1.94408 1.86839 1.89498 1.87985 1.91537 1.94605 1.95767 1.88144 1.86404 1.89594 1.94805 1.91550 1.94285 1.88124 1.89071 1.88326 2.01266 2.10081 2.16865 2.25441 2.01313 2.01432 2.18714 2.05325 2.04231 1.85843 2.21218 2.21248 2.11201 2.03782 2.13277 2.13149 2.06991 2.08163 1.92936 2.18926 2.16454 2.06788 2.10410 2.11114 2.07033 2.10566 2.10719 2.07612 2.08633 2.12066 -1.00955 3.08956 1.05484 -3.13578 0.00011 -2.29376 0.80002 0.85460 -2.33481 0.00270 -3.12556 3.13809 0.00983 -0.00287 -3.13649 -0.00432 3.12393 -3.14105 -0.01280 0.00463 3.13838 3.14128 -0.00815 3.06303 -1.11454 0.97663 1.00358 3.10919 -1.08282 -1.09275 1.01287 3.10405 1.21895 -2.98974 -0.91139 -3.01135 -0.93685 1.14150 -0.91993 1.15457 -3.05027 3.02856 0.94519 -1.18565 0.95377 -1.12961 3.02274 -1.14191 3.05790 0.92706 -1.13225 3.06646 0.98275 0.99352 -1.09095 3.10853 3.07280 0.98832 -1.09539 -2.71316 0.47835 1.40229 -1.68939 -0.67256 2.51895 0.04349 -3.03958 3.13278 0.04972 0.97299 -2.20348 -2.22716 0.87955 0.04066 -3.13878 -3.06626 0.03749 3.12804 0.00588 -0.04550 3.11553 3.10000 -0.02902 -0.00527 -3.13429 0.02094 -3.12388 -3.14021 -0.00185 3.13373 -0.02135 -0.02048 3.10762 -3.14143 0.01373 0.00340 -3.12462 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000181 0.000047 0.268480 0.067705 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.590725e-06 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 607 A 586 A 586 934 607 85 85 2007.0636658693 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0507586696 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 5.397150 0.000000 4.893260 8.725641 0.000000 3.167743 6.863577 3.620113 0.000000 3.575438 6.141756 4.773656 1.372543 0.000000 3.893398 7.598837 5.477657 2.132223 2.194653 0.000000 5.941078 9.159816 2.491990 3.311076 4.090366 4.928985 0.000000 4.610735 8.450982 1.426119 2.495802 3.641785 4.282257 1.569152 0.000000 6.182746 9.228194 3.821526 3.105782 3.557846 4.194895 1.538756 2.544370 0.000000 7.114683 10.638603 2.941468 4.618749 5.523865 6.014417 1.540764 2.513043 2.499368 0.000000 6.382815 8.737610 3.003550 4.033348 4.503729 5.879651 1.534856 2.559858 2.514741 2.513932 0.000000 3.382166 6.976114 2.352728 1.437764 2.449877 3.539381 2.588504 1.517963 3.067921 3.899209 3.086988 0.000000 3.179498 6.032162 2.751406 2.407784 2.965262 4.464544 3.456329 2.522465 4.113869 4.772037 3.395635 1.334346 0.000000 2.761032 4.560744 4.189563 3.001053 3.009659 4.699738 4.789342 3.935077 5.195327 6.186057 4.579595 2.538847 1.473894 0.000000 3.406876 7.702797 4.199967 1.327612 2.223533 1.333912 3.963891 3.076671 3.578390 4.994037 5.008341 2.484177 3.562040 4.126822 0.000000 1.764328 4.008625 5.036922 3.306414 3.244234 4.481878 5.799134 4.745887 6.054396 7.163249 5.826696 3.291566 2.555043 1.401244 4.105041 0.000000 4.038708 4.012929 5.073826 4.096861 3.786668 5.759348 5.407267 4.872975 5.794324 6.832044 4.810011 3.600405 2.461713 1.403977 5.321344 2.391768 0.000000 3.964470 6.655325 5.728691 2.119029 1.302111 1.368004 4.965779 4.517500 4.164291 6.268786 5.594860 3.492481 4.154919 4.115973 2.177182 4.000350 4.930080 0.000000 2.694556 2.718610 6.396164 4.494082 4.113941 5.344536 7.066360 6.103616 7.218197 8.477769 6.970422 4.623333 3.826211 2.445208 5.231005 1.391717 2.781612 4.687948 0.000000 4.541825 2.728797 6.422459 5.105164 4.551745 6.460559 6.737724 6.199237 6.990755 8.190187 6.127781 4.845755 3.759653 2.443191 6.237832 2.779708 1.387560 5.505311 2.425411 0.000000 3.990840 1.759710 6.970828 5.246978 4.668757 6.257264 7.448239 6.702770 7.605611 8.908878 7.075011 5.241097 4.272748 2.801093 6.176920 2.389302 2.389572 5.376097 1.388629 1.391242 0.000000 4.707848 9.045940 2.064075 2.589729 3.869515 3.905607 2.159653 1.098383 2.724888 2.692122 3.480917 2.136337 3.327666 4.631936 2.654061 5.199201 5.713895 4.461425 6.564349 6.979473 7.323932 0.000000 5.725627 8.328041 4.202286 2.632922 2.705903 3.726036 2.197416 2.885117 1.092123 3.470439 2.731435 2.835665 3.737884 4.573875 3.326586 5.404441 5.076922 3.383035 6.456620 6.172927 6.767628 3.208650 0.000000 7.251790 10.000970 4.635226 4.157094 4.441708 5.090085 2.165001 3.491940 1.093339 2.676018 2.792135 4.102128 5.047500 6.099328 4.603990 7.029607 6.540946 4.984225 8.142782 7.710918 8.421212 3.684233 1.758033 0.000000 6.126933 9.650186 4.082615 3.068772 3.675878 3.694393 2.193630 2.744602 1.095250 2.797273 3.481166 3.331786 4.564107 5.634454 3.109819 6.291376 6.421239 3.985788 7.481918 7.585377 8.036714 2.470421 1.776114 1.766026 0.000000 8.033368 11.260159 3.968386 5.346533 6.078590 6.628610 2.170549 3.474216 2.696269 1.093292 2.780332 4.733507 5.571832 6.925550 5.744728 7.966253 7.432188 6.787440 9.232600 8.763175 9.564269 3.672849 3.684419 2.408810 3.100659 0.000000 7.126844 11.086217 3.236131 4.668925 5.690832 5.768397 2.192092 2.722123 2.781250 1.095119 3.479422 4.157128 5.206577 6.616529 4.745591 7.430404 7.428803 6.250838 8.776601 8.769473 9.353123 2.439836 3.815538 3.052315 2.632989 1.768794 0.000000 7.354788 10.862673 2.688758 5.209797 6.188074 6.782697 2.203011 2.824577 3.474907 1.094688 2.745818 4.246097 4.906768 6.360337 5.656287 7.385624 6.968099 7.035988 8.712984 8.352325 9.118513 3.141418 4.346777 3.679456 3.826418 1.756225 1.776839 0.000000 5.883115 7.748990 3.423553 3.643068 3.841949 5.527164 2.188041 2.855396 2.755434 3.480251 1.092935 2.803912 2.870133 3.809820 4.794729 5.096118 3.880262 5.020167 6.132307 5.145180 6.128383 3.832236 2.519357 3.149003 3.752745 3.766066 4.342412 3.780766 0.000000 7.411968 9.492652 3.981183 4.889489 5.218151 6.569369 2.163890 3.507819 2.762064 2.722296 1.093765 4.101522 4.440892 5.536370 5.806927 6.800283 5.618152 6.232793 7.883720 6.868882 7.889749 4.301632 3.056494 2.592067 3.787313 2.537809 3.750433 3.017681 1.765917 0.000000 6.524090 8.885117 2.675588 4.604413 5.205081 6.585169 2.185306 2.792490 3.479195 2.788315 1.092829 3.405780 3.450522 4.680279 5.587341 5.966534 4.876323 6.359452 7.123738 6.221466 7.210305 3.783670 3.750580 3.793609 4.340728 3.182646 3.780966 2.572905 1.772015 1.767959 0.000000 3.997652 6.544897 2.394098 3.361437 3.978883 5.464567 3.469510 2.664900 4.458626 4.605960 3.126443 2.046835 1.084306 2.171935 4.465742 3.347568 2.764585 5.195151 4.530569 4.110028 4.814277 3.622024 4.251886 5.289546 5.023425 5.400656 5.172995 4.512569 2.763954 4.174507 2.849575 0.000000 5.772515 9.682781 0.964548 4.370560 5.551823 6.095423 2.623965 1.959862 4.028435 2.523079 3.236912 3.204342 3.698621 5.146198 4.806980 5.996822 5.982782 6.443556 7.359103 7.344275 7.928205 2.327772 4.620015 4.701028 4.231612 3.551537 2.751471 2.030194 3.906772 4.048690 2.829009 3.275035 0.000000 3.708763 8.492837 3.992432 2.152739 3.264775 2.158355 4.093547 3.042285 3.916817 4.842122 5.317309 2.867119 4.000904 4.750632 1.077020 4.707946 6.030843 3.224686 5.905309 7.014304 6.938722 2.305941 3.947483 4.932081 3.284307 5.681615 4.403786 5.427856 5.298678 6.135622 5.781002 4.759137 4.464150 0.000000 4.902550 4.866417 4.901844 4.436918 4.191930 6.262716 5.040184 4.764238 5.532298 6.410041 4.175857 3.728120 2.629542 2.145608 5.738414 3.374753 1.084036 5.428560 3.865627 2.137801 3.372100 5.727446 4.881310 6.154700 6.304383 6.912748 7.135284 6.488953 3.238649 4.885867 4.179944 2.609338 5.730039 6.418103 0.000000 4.688034 6.606367 6.765688 3.169806 2.117843 2.163844 5.862608 5.543831 4.923699 7.177451 6.386698 4.494114 5.033704 4.785569 3.210257 4.576320 5.407772 1.077758 4.990234 5.764066 5.551542 5.511381 4.055569 5.611582 4.775570 7.605161 7.182418 7.985218 5.731441 6.931621 7.202814 6.073925 7.484629 4.222296 5.933179 0.000000 2.810874 2.863248 7.136500 5.077412 4.715013 5.576676 7.887557 6.833477 7.975790 9.267489 7.918463 5.370993 4.705516 3.421970 5.591438 2.153485 3.863131 5.041294 1.081720 3.406836 2.154929 7.166116 7.224828 8.932344 8.125915 10.057663 9.473387 9.524793 7.113792 8.848440 8.087113 5.446448 8.087532 6.207606 4.947089 5.253588 0.000000 5.623650 2.875559 7.183407 6.013116 5.375969 7.375024 7.360593 6.986610 7.605586 8.798615 6.568564 5.709238 4.612618 3.421740 7.190836 3.861898 2.151060 6.332711 3.405585 1.082203 2.155458 7.832476 6.766853 8.221598 8.291647 9.283861 9.463091 8.936989 5.555688 7.193675 6.640646 4.824563 8.068935 7.995623 2.468752 6.499323 4.301002 0.000000 4.516778 8.279722 6.282097 3.115787 3.171744 1.016250 5.736226 5.103292 4.917834 6.688259 6.786252 4.487770 5.439236 5.648568 2.095830 5.297782 6.723913 2.139296 6.068151 7.355640 7.042804 4.572314 4.537480 5.741535 4.259045 7.276270 6.311676 7.489800 6.489626 7.434524 7.504782 6.430360 6.834416 2.571034 7.262690 2.583336 6.157190 8.274811 0.000000 C15H18Cl2N3O(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.0859999999998 AuxInfo=1/0/N:9,10,11,17,20,13,19,18,15,14,21,16,12,8,7,2,1,6,5,4,3/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,19.2/rA:39nClClONN2NCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s3s7;s7;s7;s7;s4s8;s12;s13;s4s6;s1s14;s14;s5s6;s16;s17;s2s19s20;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s3;s15;s17;s18;s19;s20;s6;/rC:1.2959,1.5108,1.8469;5.5367,-.7053,-.6497;-2.7855,-1.1874,1.9282;-1.0602,1.1438,-.2384;-.2629,1.1889,-1.3547;-.9838,3.1927,-.8238;-3.6166,-.9537,-.4095;-2.7855,-.3476,.7756;-3.6136,.0185,-1.6023;-5.0687,-1.1293,.0746;-3.0497,-2.3121,-.8443;-1.3268,-.0957,.4397;-.3395,-.958,.6893;1.1015,-.8358,.405;-1.4931,2.3571,.0827;1.9268,.2133,.8313;1.7114,-1.8721,-.3198;-.2318,2.4468,-1.6896;3.2818,.2655,.518;3.0574,-1.8451,-.6557;3.8273,-.7648,-.2364;-3.2532,.6124,1.0326;-2.6302,.0917,-2.0717;-4.3089,-.339,-2.3665;-3.9347,1.0229,-1.3062;-5.6971,-1.4676,-.7536;-5.4829,-.1864,.4469;-5.1553,-1.882,.8648;-2.0398,-2.2159,-1.251;-3.6833,-2.7426,-1.625;-3.0185,-3.0172,-.01;-.6499,-1.9044,1.1177;-3.6997,-1.3624,2.1811;-2.1201,2.6175,.9188;1.1022,-2.7096,-.6403;.301,2.8565,-2.5322;3.8953,1.0857,.8656;3.4989,-2.6496,-1.2294;-1.1321,4.1976,-.8525; 0.4592903 0.1549585 0.1400096 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= 586 RedAO= T EigKep= 1.03D-06 NBF= 586 NBsUse= 583 1.00D-06 EigRej= 8.28D-07 NBFU= 583 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= 599 599 599 599 599 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1742.45816778798 -1742.45816778790 0.000000000081 -1742.45816779 2 1.736629696391e+03 -8.091012798367e+03 2.604916486391e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414829134 LenY= 1414460078 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 12057 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 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= 810000000 NMat= 117 IRICut= 292 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 4.23D-14 1.00D-09 XBig12= 2.81D+02 7.57D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 4.23D-14 1.00D-09 XBig12= 4.29D+01 8.79D-01. 117 vectors produced by pass 2 Test12= 4.23D-14 1.00D-09 XBig12= 4.00D-01 5.26D-02. 117 vectors produced by pass 3 Test12= 4.23D-14 1.00D-09 XBig12= 1.57D-03 3.39D-03. 117 vectors produced by pass 4 Test12= 4.23D-14 1.00D-09 XBig12= 5.24D-06 2.38D-04. 102 vectors produced by pass 5 Test12= 4.23D-14 1.00D-09 XBig12= 1.12D-08 1.20D-05. 42 vectors produced by pass 6 Test12= 4.23D-14 1.00D-09 XBig12= 1.66D-11 3.68D-07. 3 vectors produced by pass 7 Test12= 4.23D-14 1.00D-09 XBig12= 1.94D-14 9.57D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 732 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 301.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 363.998 -15.687 301.865 -27.204 15.718 239.063 384.357 -19.158 352.732 -36.812 24.996 276.914 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT81413.900S Fri Nov 1 09:50:39 2024 -101.57641 -101.57156 -19.14608 -14.47443 -14.44579 -14.40421 -10.32429 -10.29907 -10.26606 -10.26089 -10.25864 -10.25662 -10.22509 -10.21619 -10.21130 -10.20632 -10.20409 -10.20113 -10.16624 -10.16596 -10.16003 -9.49136 -9.48609 -7.25585 -7.25066 -7.24628 -7.24576 -7.24100 -7.24056 -1.16485 -1.05224 -1.01022 -0.93089 -0.92562 -0.89331 -0.85682 -0.84089 -0.82254 -0.77872 -0.76449 -0.72917 -0.71393 -0.70008 -0.69471 -0.69238 -0.65832 -0.64271 -0.62749 -0.59577 -0.57630 -0.55655 -0.54733 -0.54068 -0.52291 -0.51683 -0.50998 -0.49714 -0.48283 -0.48024 -0.47372 -0.45662 -0.44948 -0.44432 -0.43345 -0.42659 -0.40691 -0.40548 -0.39808 -0.39348 -0.38739 -0.38465 -0.38299 -0.37522 -0.37418 -0.35807 -0.35507 -0.34178 -0.34027 -0.33727 -0.33638 -0.33235 -0.31180 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35.47099 35.48963 35.63276 49.94065 215.75797 215.85429 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 Cl Cl O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.170002 0.396898 -0.254845 -0.041142 0.094269 -0.159108 0.656562 -0.315385 -0.635419 -0.537034 -0.616402 0.157776 -1.364003 1.341685 0.091624 -0.632253 -0.399650 -0.024255 -0.308261 -0.634114 0.371321 0.195325 0.160599 0.171529 0.162010 0.168104 0.158857 0.154390 0.161763 0.166468 0.171785 0.213971 0.287294 0.250111 0.182347 0.223974 0.199810 0.188648 0.424752 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl Cl O N N N C C C C C C C C C C C C C C C 0.170002 0.396898 0.032449 -0.041142 0.094269 0.265643 0.656562 -0.120060 -0.141282 -0.055683 -0.116386 0.157776 -1.150032 1.341685 0.341734 -0.632253 -0.217304 0.199719 -0.108451 -0.445467 0.371321 1.00000 -3.80741402e+00 4.10455407e+00 -1.22529950e+00 3.63998475e+02 -1.56871851e+01 3.01864774e+02 -2.72044170e+01 1.57182849e+01 2.39063063e+02 -14.6361 -0.0017 -0.0016 0.0019 6.8980 13.5347 24.6044 29.5202 42.1228 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.0516 28.0327 41.7329 64.1116 76.8346 80.8625 107.1521 133.1133 165.0596 175.8403 200.9740 217.0381 226.4348 251.7044 252.9649 261.4860 277.7232 297.8232 300.3120 316.8665 351.0144 367.4393 391.9708 397.8303 402.6569 426.1179 435.0154 459.7743 504.1140 551.0360 554.2453 601.2031 612.6827 636.2865 656.2181 686.9261 698.7462 715.0031 729.4213 773.2978 787.2440 831.5467 874.1362 878.4815 883.3823 895.8643 897.5406 920.2756 943.4222 946.9368 967.7598 977.3693 978.4502 995.1093 1027.5641 1040.4099 1046.7749 1065.5012 1103.7850 1111.4479 1116.0560 1161.8585 1174.9021 1207.1041 1230.2556 1232.6210 1238.6391 1246.1580 1255.9030 1279.7106 1289.8360 1308.0232 1334.2014 1351.7540 1386.3151 1400.3193 1401.1958 1410.1816 1426.0103 1443.3317 1448.6345 1473.9420 1479.8631 1486.8378 1499.5080 1502.0607 1502.8978 1513.6583 1551.1501 1583.9086 1589.8849 1621.5609 1724.4164 3011.9908 3015.9199 3020.3479 3029.4108 3079.6442 3082.3588 3087.9639 3091.1598 3099.1170 3101.6077 3180.6729 3184.3368 3211.3763 3212.2797 3283.0336 3300.7507 3564.9946 3813.6027 3.5274 6.4001 6.7433 3.9291 4.6798 5.2850 6.0825 6.7221 5.4543 6.6175 4.5135 6.4784 1.5845 1.7241 1.4165 1.5672 2.4231 2.7389 1.7834 1.6028 5.0812 3.4470 3.2431 4.6564 2.6564 4.9369 3.6214 3.4917 4.1455 3.5424 4.4403 3.6082 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1742.4581678 1.391E-9 5.8E-5 0.311775 0.3323488 -1742.125819 -1742.1248748 -1742.1974189 -1.7015261,18.8159077,-17.1143817,-7.8274376,-6.1331742,6.4401671 C01 [X(C15H18Cl2N3O1)] -3.9391925 4.1541052 0.267015 -0.2290663 0.171705 0.2386618 0.1462386 -0.3288835 -0.3750574 0.2459822 -0.3630075 -0.6602793 -1.1431208 -0.0725745 0.2728047 -0.162591 -0.1133488 0.0107809 0.2707558 -0.0090361 -0.1796024 -0.6242521 -0.1620314 0.0182726 -0.1666518 -0.9915603 0.3368524 0.0594462 0.3363973 -0.9909887 -0.198099 -0.1665234 0.0132887 0.0542153 -0.4454626 -0.0127343 0.1324667 0.0352953 0.005065 -0.3536208 0.2544237 -0.002442 -0.0045806 -0.4088826 0.0229335 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AuxInfo=1/0/N:9,10,11,17,20,13,19,18,15,14,21,16,12,8,7,2,1,6,5,4,3/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,19.2/rA:39nClClONN2NCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s3s7;s7;s7;s7;s4s8;s12;s13;s4s6;s1s14;s14;s5s6;s16;s17;s2s19s20;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s3;s15;s17;s18;s19;s20;s6;/rC:1.2337,.8578,2.1674;5.3988,-.3257,-1.0545;-2.7859,-1.8635,1.5499;-1.2075,1.0838,.1615;-.4631,1.5019,-.9132;-1.1981,3.2143,.246;-3.7274,-.9381,-.5637;-2.8551,-.7059,.7198;-3.7979,.3577,-1.3905;-5.1521,-1.304,-.1054;-3.1544,-2.073,-1.4236;-1.4184,-.3136,.4259;-.4041,-1.1777,.3554;1.0198,-.9254,.0704;-1.6489,2.1209,.8629;1.8429,-.0355,.7732;1.6161,-1.6625,-.9652;-.4719,2.8017,-.8374;3.1809,.1566,.4419;2.9446,-1.4875,-1.3255;3.7115,-.5677,-.6175;-3.3293,.1098,1.2823;-2.8387,.6065,-1.8495;-4.5204,.2344,-2.2019;-4.1248,1.2081,-.7826;-5.811,-1.387,-.974;-5.5673,-.5389,.559;-5.1878,-2.2684,.4113;-2.1662,-1.8213,-1.8168;-3.8144,-2.2586,-2.2758;-3.0713,-3.0022,-.8544;-.6759,-2.2204,.4765;-3.684,-2.1387,1.7691;-2.2421,2.0861,1.7612;1.0095,-2.3774,-1.5093;.0136,3.4716,-1.5282;3.7935,.8468,1.0062;3.3751,-2.0573,-2.1386;-1.3673,4.1724,.5396; Gaussian 16 1-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C15H18Cl2N3O)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.0859999999998 AuxInfo=1/0/N:9,10,11,17,20,13,19,18,15,14,21,16,12,8,7,2,1,6,5,4,3/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,19.2/rA:39nClClONN2NCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s3s7;s7;s7;s7;s4s8;s12;s13;s4s6;s1s14;s14;s5s6;s16;s17;s2s19s20;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s3;s15;s17;s18;s19;s20;s6;/rC:1.2337,.8578,2.1674;5.3988,-.3257,-1.0545;-2.7859,-1.8635,1.5499;-1.2075,1.0838,.1615;-.4631,1.5019,-.9132;-1.1981,3.2143,.246;-3.7274,-.9381,-.5637;-2.8551,-.7059,.7198;-3.7979,.3577,-1.3905;-5.1521,-1.304,-.1054;-3.1544,-2.073,-1.4236;-1.4184,-.3136,.4259;-.4041,-1.1777,.3554;1.0198,-.9254,.0704;-1.6489,2.1209,.8629;1.8429,-.0355,.7732;1.6161,-1.6625,-.9652;-.4719,2.8017,-.8374;3.1809,.1566,.4419;2.9446,-1.4875,-1.3255;3.7115,-.5677,-.6175;-3.3293,.1098,1.2823;-2.8387,.6065,-1.8495;-4.5204,.2344,-2.2019;-4.1248,1.2081,-.7826;-5.811,-1.387,-.974;-5.5673,-.5389,.559;-5.1878,-2.2684,.4113;-2.1662,-1.8213,-1.8168;-3.8144,-2.2586,-2.2758;-3.0713,-3.0022,-.8544;-.6759,-2.2204,.4765;-3.684,-2.1387,1.7691;-2.2421,2.0861,1.7612;1.0095,-2.3774,-1.5093;.0136,3.4716,-1.5282;3.7935,.8468,1.0062;3.3751,-2.0573,-2.1386;-1.3673,4.1724,.5396; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction diniconazole_Z CONF12 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 35 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 607 A 586 A 586 934 607 85 85 2007.0636658693 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0507586696 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.397150 0.000000 4.893260 8.725641 0.000000 3.167743 6.863577 3.620113 0.000000 3.575438 6.141756 4.773656 1.372543 0.000000 3.893398 7.598837 5.477657 2.132223 2.194653 0.000000 5.941078 9.159816 2.491990 3.311076 4.090366 4.928985 0.000000 4.610735 8.450982 1.426119 2.495802 3.641785 4.282257 1.569152 0.000000 6.182746 9.228194 3.821526 3.105782 3.557846 4.194895 1.538756 2.544370 0.000000 7.114683 10.638603 2.941468 4.618749 5.523865 6.014417 1.540764 2.513043 2.499368 0.000000 6.382815 8.737610 3.003550 4.033348 4.503729 5.879651 1.534856 2.559858 2.514741 2.513932 0.000000 3.382166 6.976114 2.352728 1.437764 2.449877 3.539381 2.588504 1.517963 3.067921 3.899209 3.086988 0.000000 3.179498 6.032162 2.751406 2.407784 2.965262 4.464544 3.456329 2.522465 4.113869 4.772037 3.395635 1.334346 0.000000 2.761032 4.560744 4.189563 3.001053 3.009659 4.699738 4.789342 3.935077 5.195327 6.186057 4.579595 2.538847 1.473894 0.000000 3.406876 7.702797 4.199967 1.327612 2.223533 1.333912 3.963891 3.076671 3.578390 4.994037 5.008341 2.484177 3.562040 4.126822 0.000000 1.764328 4.008625 5.036922 3.306414 3.244234 4.481878 5.799134 4.745887 6.054396 7.163249 5.826696 3.291566 2.555043 1.401244 4.105041 0.000000 4.038708 4.012929 5.073826 4.096861 3.786668 5.759348 5.407267 4.872975 5.794324 6.832044 4.810011 3.600405 2.461713 1.403977 5.321344 2.391768 0.000000 3.964470 6.655325 5.728691 2.119029 1.302111 1.368004 4.965779 4.517500 4.164291 6.268786 5.594860 3.492481 4.154919 4.115973 2.177182 4.000350 4.930080 0.000000 2.694556 2.718610 6.396164 4.494082 4.113941 5.344536 7.066360 6.103616 7.218197 8.477769 6.970422 4.623333 3.826211 2.445208 5.231005 1.391717 2.781612 4.687948 0.000000 4.541825 2.728797 6.422459 5.105164 4.551745 6.460559 6.737724 6.199237 6.990755 8.190187 6.127781 4.845755 3.759653 2.443191 6.237832 2.779708 1.387560 5.505311 2.425411 0.000000 3.990840 1.759710 6.970828 5.246978 4.668757 6.257264 7.448239 6.702770 7.605611 8.908878 7.075011 5.241097 4.272748 2.801093 6.176920 2.389302 2.389572 5.376097 1.388629 1.391242 0.000000 4.707848 9.045940 2.064075 2.589729 3.869515 3.905607 2.159653 1.098383 2.724888 2.692122 3.480917 2.136337 3.327666 4.631936 2.654061 5.199201 5.713895 4.461425 6.564349 6.979473 7.323932 0.000000 5.725627 8.328041 4.202286 2.632922 2.705903 3.726036 2.197416 2.885117 1.092123 3.470439 2.731435 2.835665 3.737884 4.573875 3.326586 5.404441 5.076922 3.383035 6.456620 6.172927 6.767628 3.208650 0.000000 7.251790 10.000970 4.635226 4.157094 4.441708 5.090085 2.165001 3.491940 1.093339 2.676018 2.792135 4.102128 5.047500 6.099328 4.603990 7.029607 6.540946 4.984225 8.142782 7.710918 8.421212 3.684233 1.758033 0.000000 6.126933 9.650186 4.082615 3.068772 3.675878 3.694393 2.193630 2.744602 1.095250 2.797273 3.481166 3.331786 4.564107 5.634454 3.109819 6.291376 6.421239 3.985788 7.481918 7.585377 8.036714 2.470421 1.776114 1.766026 0.000000 8.033368 11.260159 3.968386 5.346533 6.078590 6.628610 2.170549 3.474216 2.696269 1.093292 2.780332 4.733507 5.571832 6.925550 5.744728 7.966253 7.432188 6.787440 9.232600 8.763175 9.564269 3.672849 3.684419 2.408810 3.100659 0.000000 7.126844 11.086217 3.236131 4.668925 5.690832 5.768397 2.192092 2.722123 2.781250 1.095119 3.479422 4.157128 5.206577 6.616529 4.745591 7.430404 7.428803 6.250838 8.776601 8.769473 9.353123 2.439836 3.815538 3.052315 2.632989 1.768794 0.000000 7.354788 10.862673 2.688758 5.209797 6.188074 6.782697 2.203011 2.824577 3.474907 1.094688 2.745818 4.246097 4.906768 6.360337 5.656287 7.385624 6.968099 7.035988 8.712984 8.352325 9.118513 3.141418 4.346777 3.679456 3.826418 1.756225 1.776839 0.000000 5.883115 7.748990 3.423553 3.643068 3.841949 5.527164 2.188041 2.855396 2.755434 3.480251 1.092935 2.803912 2.870133 3.809820 4.794729 5.096118 3.880262 5.020167 6.132307 5.145180 6.128383 3.832236 2.519357 3.149003 3.752745 3.766066 4.342412 3.780766 0.000000 7.411968 9.492652 3.981183 4.889489 5.218151 6.569369 2.163890 3.507819 2.762064 2.722296 1.093765 4.101522 4.440892 5.536370 5.806927 6.800283 5.618152 6.232793 7.883720 6.868882 7.889749 4.301632 3.056494 2.592067 3.787313 2.537809 3.750433 3.017681 1.765917 0.000000 6.524090 8.885117 2.675588 4.604413 5.205081 6.585169 2.185306 2.792490 3.479195 2.788315 1.092829 3.405780 3.450522 4.680279 5.587341 5.966534 4.876323 6.359452 7.123738 6.221466 7.210305 3.783670 3.750580 3.793609 4.340728 3.182646 3.780966 2.572905 1.772015 1.767959 0.000000 3.997652 6.544897 2.394098 3.361437 3.978883 5.464567 3.469510 2.664900 4.458626 4.605960 3.126443 2.046835 1.084306 2.171935 4.465742 3.347568 2.764585 5.195151 4.530569 4.110028 4.814277 3.622024 4.251886 5.289546 5.023425 5.400656 5.172995 4.512569 2.763954 4.174507 2.849575 0.000000 5.772515 9.682781 0.964548 4.370560 5.551823 6.095423 2.623965 1.959862 4.028435 2.523079 3.236912 3.204342 3.698621 5.146198 4.806980 5.996822 5.982782 6.443556 7.359103 7.344275 7.928205 2.327772 4.620015 4.701028 4.231612 3.551537 2.751471 2.030194 3.906772 4.048690 2.829009 3.275035 0.000000 3.708763 8.492837 3.992432 2.152739 3.264775 2.158355 4.093547 3.042285 3.916817 4.842122 5.317309 2.867119 4.000904 4.750632 1.077020 4.707946 6.030843 3.224686 5.905309 7.014304 6.938722 2.305941 3.947483 4.932081 3.284307 5.681615 4.403786 5.427856 5.298678 6.135622 5.781002 4.759137 4.464150 0.000000 4.902550 4.866417 4.901844 4.436918 4.191930 6.262716 5.040184 4.764238 5.532298 6.410041 4.175857 3.728120 2.629542 2.145608 5.738414 3.374753 1.084036 5.428560 3.865627 2.137801 3.372100 5.727446 4.881310 6.154700 6.304383 6.912748 7.135284 6.488953 3.238649 4.885867 4.179944 2.609338 5.730039 6.418103 0.000000 4.688034 6.606367 6.765688 3.169806 2.117843 2.163844 5.862608 5.543831 4.923699 7.177451 6.386698 4.494114 5.033704 4.785569 3.210257 4.576320 5.407772 1.077758 4.990234 5.764066 5.551542 5.511381 4.055569 5.611582 4.775570 7.605161 7.182418 7.985218 5.731441 6.931621 7.202814 6.073925 7.484629 4.222296 5.933179 0.000000 2.810874 2.863248 7.136500 5.077412 4.715013 5.576676 7.887557 6.833477 7.975790 9.267489 7.918463 5.370993 4.705516 3.421970 5.591438 2.153485 3.863131 5.041294 1.081720 3.406836 2.154929 7.166116 7.224828 8.932344 8.125915 10.057663 9.473387 9.524793 7.113792 8.848440 8.087113 5.446448 8.087532 6.207606 4.947089 5.253588 0.000000 5.623650 2.875559 7.183407 6.013116 5.375969 7.375024 7.360593 6.986610 7.605586 8.798615 6.568564 5.709238 4.612618 3.421740 7.190836 3.861898 2.151060 6.332711 3.405585 1.082203 2.155458 7.832476 6.766853 8.221598 8.291647 9.283861 9.463091 8.936989 5.555688 7.193675 6.640646 4.824563 8.068935 7.995623 2.468752 6.499323 4.301002 0.000000 4.516778 8.279722 6.282097 3.115787 3.171744 1.016250 5.736226 5.103292 4.917834 6.688259 6.786252 4.487770 5.439236 5.648568 2.095830 5.297782 6.723913 2.139296 6.068151 7.355640 7.042804 4.572314 4.537480 5.741535 4.259045 7.276270 6.311676 7.489800 6.489626 7.434524 7.504782 6.430360 6.834416 2.571034 7.262690 2.583336 6.157190 8.274811 0.000000 C15H18Cl2N3O(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.0859999999998 AuxInfo=1/0/N:9,10,11,17,20,13,19,18,15,14,21,16,12,8,7,2,1,6,5,4,3/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,19.2/rA:39nClClONN2NCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s3s7;s7;s7;s7;s4s8;s12;s13;s4s6;s1s14;s14;s5s6;s16;s17;s2s19s20;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s3;s15;s17;s18;s19;s20;s6;/rC:1.2959,1.5108,1.8469;5.5367,-.7053,-.6497;-2.7855,-1.1874,1.9282;-1.0602,1.1438,-.2384;-.2629,1.1889,-1.3547;-.9838,3.1927,-.8238;-3.6166,-.9537,-.4095;-2.7855,-.3476,.7756;-3.6136,.0185,-1.6023;-5.0687,-1.1293,.0746;-3.0497,-2.3121,-.8443;-1.3268,-.0957,.4397;-.3395,-.958,.6893;1.1015,-.8358,.405;-1.4931,2.3571,.0827;1.9268,.2133,.8313;1.7114,-1.8721,-.3198;-.2318,2.4468,-1.6896;3.2818,.2655,.518;3.0574,-1.8451,-.6557;3.8273,-.7648,-.2364;-3.2532,.6124,1.0326;-2.6302,.0917,-2.0717;-4.3089,-.339,-2.3665;-3.9347,1.0229,-1.3062;-5.6971,-1.4676,-.7536;-5.4829,-.1864,.4469;-5.1553,-1.882,.8648;-2.0398,-2.2159,-1.251;-3.6833,-2.7426,-1.625;-3.0185,-3.0172,-.01;-.6499,-1.9044,1.1177;-3.6997,-1.3624,2.1811;-2.1201,2.6175,.9188;1.1022,-2.7096,-.6403;.301,2.8565,-2.5322;3.8953,1.0857,.8656;3.4989,-2.6496,-1.2294;-1.1321,4.1976,-.8525; 0.4592903 0.1549585 0.1400096 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= 586 RedAO= T EigKep= 1.03D-06 NBF= 586 NBsUse= 583 1.00D-06 EigRej= 8.28D-07 NBFU= 583 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= 599 599 599 599 599 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1742.45816778783 -1742.45816778783 -0.000000000008 -1742.45816779 2 1.736629696375e+03 -8.091012798566e+03 2.604916486606e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414829134 LenY= 1414460078 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. PT1271.800S Fri Nov 1 10:00:54 2024 -101.57641 -101.57156 -19.14608 -14.47443 -14.44579 -14.40421 -10.32429 -10.29907 -10.26606 -10.26089 -10.25864 -10.25662 -10.22509 -10.21619 -10.21130 -10.20632 -10.20409 -10.20113 -10.16624 -10.16596 -10.16003 -9.49136 -9.48609 -7.25585 -7.25066 -7.24628 -7.24576 -7.24100 -7.24056 -1.16485 -1.05224 -1.01022 -0.93089 -0.92562 -0.89331 -0.85682 -0.84089 -0.82254 -0.77872 -0.76449 -0.72917 -0.71393 -0.70008 -0.69471 -0.69238 -0.65832 -0.64271 -0.62749 -0.59577 -0.57630 -0.55655 -0.54733 -0.54068 -0.52291 -0.51683 -0.50998 -0.49714 -0.48283 -0.48024 -0.47372 -0.45662 -0.44948 -0.44432 -0.43345 -0.42659 -0.40691 -0.40548 -0.39808 -0.39348 -0.38739 -0.38465 -0.38299 -0.37522 -0.37418 -0.35807 -0.35507 -0.34178 -0.34027 -0.33727 -0.33638 -0.33235 -0.31180 -0.29357 -0.27839 -0.25901 -0.08487 -0.05474 -0.04972 -0.03883 -0.02072 -0.01318 -0.00784 -0.00078 0.00268 0.00893 0.01481 0.01973 0.02114 0.02653 0.03063 0.03483 0.04263 0.04577 0.04644 0.04770 0.05134 0.05967 0.06141 0.06478 0.07042 0.07380 0.07729 0.07951 0.08404 0.08876 0.09077 0.09724 0.09967 0.10012 0.10336 0.10548 0.10750 0.10861 0.11536 0.11844 0.12039 0.12601 0.12888 0.13036 0.13145 0.13810 0.14166 0.14466 0.15015 0.15152 0.15482 0.15750 0.15879 0.16226 0.16570 0.16843 0.16997 0.17438 0.17762 0.17983 0.18336 0.18374 0.18634 0.18972 0.19247 0.19614 0.19687 0.20125 0.20406 0.20689 0.21009 0.21451 0.21700 0.21920 0.22133 0.22858 0.22917 0.23221 0.23499 0.23592 0.23718 0.24115 0.24242 0.24682 0.24889 0.25063 0.25415 0.26066 0.26309 0.26606 0.26941 0.27247 0.27696 0.27868 0.28031 0.28658 0.28821 0.28958 0.29842 0.30021 0.30411 0.30604 0.31194 0.32033 0.32290 0.32695 0.32911 0.33231 0.33347 0.34159 0.34667 0.35013 0.35403 0.35950 0.36094 0.37183 0.37807 0.38567 0.39924 0.40469 0.40763 0.41898 0.42368 0.43319 0.43721 0.44054 0.45279 0.45554 0.46620 0.46978 0.47580 0.48468 0.49216 0.49464 0.50504 0.51653 0.52131 0.52525 0.53093 0.54173 0.54897 0.55336 0.55957 0.56474 0.57088 0.57194 0.57907 0.58635 0.59156 0.59739 0.60274 0.60612 0.61658 0.61985 0.62422 0.62747 0.63691 0.63837 0.64624 0.64814 0.65304 0.65847 0.66075 0.66692 0.67280 0.67907 0.68456 0.68761 0.69172 0.69683 0.70326 0.70493 0.71573 0.71896 0.72230 0.72864 0.73758 0.74333 0.74743 0.75610 0.75907 0.76098 0.76919 0.78145 0.78806 0.79174 0.80142 0.80942 0.81774 0.82647 0.83192 0.83923 0.84077 0.84486 0.84999 0.85420 0.85529 0.86642 0.87802 0.88093 0.88620 0.88819 0.90317 0.90524 0.91561 0.92301 0.93029 0.93681 0.94794 0.95112 0.95697 0.96338 0.97261 0.97870 0.98571 1.00020 1.00433 1.02859 1.03620 1.03785 1.04645 1.05793 1.06168 1.07116 1.07935 1.09396 1.10022 1.10347 1.11415 1.11585 1.13242 1.14696 1.15855 1.17005 1.18280 1.18968 1.19207 1.21626 1.22450 1.23542 1.23994 1.25366 1.25476 1.25821 1.27861 1.28318 1.28887 1.31755 1.32879 1.34485 1.35655 1.37381 1.38781 1.39718 1.42558 1.44537 1.45197 1.45825 1.47110 1.48487 1.49336 1.50013 1.51165 1.51823 1.53051 1.53510 1.53883 1.54860 1.54971 1.56202 1.57370 1.57486 1.57870 1.59242 1.59656 1.60480 1.60642 1.61687 1.61904 1.62308 1.63820 1.65202 1.65657 1.66360 1.66817 1.67723 1.68522 1.68990 1.69737 1.71620 1.72526 1.73863 1.74054 1.75056 1.76143 1.76695 1.77775 1.78440 1.78921 1.79277 1.80577 1.81476 1.82092 1.83072 1.84589 1.85092 1.85921 1.88686 1.89046 1.90678 1.91632 1.92704 1.93326 1.95502 1.97178 1.98000 1.98501 1.99547 2.00806 2.00912 2.01674 2.02405 2.04043 2.05353 2.05656 2.06797 2.08495 2.09662 2.10642 2.11933 2.14523 2.15060 2.17176 2.17889 2.21145 2.22121 2.23118 2.23547 2.24623 2.24668 2.26383 2.27138 2.28047 2.29093 2.30812 2.31971 2.34883 2.35406 2.37485 2.38233 2.39859 2.41455 2.42509 2.43544 2.45160 2.46022 2.46588 2.48282 2.49593 2.50659 2.51392 2.51924 2.52310 2.52881 2.53705 2.54761 2.55358 2.55992 2.56308 2.57554 2.57803 2.58881 2.59947 2.61102 2.61977 2.63884 2.66049 2.66560 2.68366 2.68749 2.69438 2.70552 2.72548 2.72892 2.74972 2.75778 2.76119 2.77110 2.77990 2.78263 2.79712 2.80533 2.80944 2.81647 2.82711 2.82978 2.83555 2.83886 2.86274 2.86837 2.87666 2.88876 2.90138 2.90681 2.92372 2.94758 2.96755 2.98833 3.01525 3.03524 3.05334 3.07087 3.07724 3.11322 3.12830 3.14677 3.15045 3.15444 3.15935 3.18556 3.19513 3.22983 3.25917 3.28940 3.29478 3.33057 3.35381 3.36951 3.44351 3.46260 3.48969 3.54137 3.54817 3.60867 3.64030 3.64453 3.67095 3.74504 3.78194 3.78338 3.78967 3.79729 3.81221 3.82059 3.83008 3.83742 3.85193 3.88317 3.90589 3.93094 3.98394 4.00001 4.05911 4.12282 4.13884 4.18542 4.24927 4.28592 4.30102 4.39500 4.56778 4.74190 4.81182 4.88108 5.09175 5.11189 5.42932 5.43996 5.67624 9.76652 9.84616 23.50376 23.71371 23.79430 23.81137 23.87619 23.89331 23.89867 23.92355 23.96689 23.99001 23.99648 24.00303 24.05865 24.13884 24.23683 25.82093 26.01830 26.09896 26.33217 26.57805 26.78537 35.47099 35.48963 35.63276 49.94065 215.75797 215.85429 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 Cl Cl O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.170002 0.396898 -0.254845 -0.041142 0.094269 -0.159108 0.656562 -0.315385 -0.635419 -0.537034 -0.616402 0.157776 -1.364003 1.341685 0.091624 -0.632253 -0.399650 -0.024255 -0.308261 -0.634114 0.371321 0.195325 0.160599 0.171529 0.162010 0.168104 0.158857 0.154390 0.161763 0.166468 0.171785 0.213971 0.287294 0.250111 0.182347 0.223974 0.199810 0.188648 0.424752 1.00000 -9.6775 10.4327 -3.1144 14.5669 -112.4324 -83.8507 -133.8505 -11.6777 -3.7118 -7.8946 -2.3879 26.1938 -23.8060 -11.6777 -3.7118 -7.8946 -154.0015 169.8735 -15.9321 -46.9076 14.4961 26.2784 -14.5580 30.0266 -43.2571 5.7063 -7293.0759 -1286.2565 -1066.8923 118.1436 -95.9691 -212.0933 -141.0468 -47.8571 -58.3054 -1443.5321 -1369.7678 -411.0950 19.4917 -40.5364 9.2192 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON34 APULGAR 2024-11-01T00:00:00.000 0 Wavefunction diniconazole_Z CONF12 octanol 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1742.4581678 RMSD=2.740e-10 Dipole=-3.9391925,4.1541052,0.2670149 Quadrupole=-1.7015259,18.8159076,-17.1143817,-7.8274375,-6.1331743,6.4401671 PG=C01 [X(C15H18Cl2N3O1)] 0 1.2337263344 0.8578203975 2.1674004234 0 5.3987808244 -0.3257167523 -1.05452349 0 -2.785901004 -1.8634511124 1.5499280045 0 -1.2075341853 1.0837747078 0.1614625363 0 -0.4630561583 1.5018642864 -0.9131667737 0 -1.1981246056 3.2142989022 0.2460324905 0 -3.727352747 -0.9380798334 -0.5636879967 0 -2.8550790401 -0.7058710007 0.7198445088 0 -3.7979343306 0.3577464356 -1.3905018995 0 -5.1521411887 -1.3040455638 -0.1054286124 0 -3.1543788551 -2.0730285048 -1.4235576543 0 -1.4184291635 -0.3136370686 0.425905766 0 -0.4040860964 -1.1777046649 0.3553800871 0 1.0198156285 -0.9254374707 0.0703714535 0 -1.6489459577 2.1209063376 0.8629384661 0 1.8429222164 -0.035519114 0.7732416688 0 1.6161079096 -1.6625043571 -0.9651565728 0 -0.4719285942 2.8017396263 -0.8374194247 0 3.1809044662 0.1565535709 0.4418989594 0 2.9445769687 -1.4875130677 -1.3255315301 0 3.7114775754 -0.567704285 -0.6174565964 0 -3.3292580161 0.1097552908 1.2822977147 0 -2.8386562229 0.6064580893 -1.8494794042 0 -4.5203552036 0.234433996 -2.2018544153 0 -4.1248486858 1.2081040702 -0.782562251 0 -5.8109657866 -1.3869800738 -0.9739670689 0 -5.5673139716 -0.5389162309 0.5590214178 0 -5.1877593287 -2.2684453899 0.4112979488 0 -2.1662080288 -1.8212784358 -1.8168084714 0 -3.8144245324 -2.2585589977 -2.275754363 0 -3.071262901 -3.0022074344 -0.8543543475 0 -0.6759171549 -2.2203750552 0.476485365 0 -3.6839806815 -2.1387459537 1.7690595184 0 -2.2420811083 2.0861210232 1.7612436034 0 1.0094893298 -2.3773742962 -1.5093147127 0 0.0136004676 3.4715970554 -1.5281547093 0 3.7935054668 0.8467861603 1.0061839756 0 3.3751272677 -2.0572959036 -2.1386349488 0 -1.3672695518 4.1724003865 0.5396217622 Gaussian 16 1-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C15H18Cl2N3O)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.0859999999998 AuxInfo=1/0/N:9,10,11,17,20,13,19,18,15,14,21,16,12,8,7,2,1,6,5,4,3/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,19.2/rA:39nClClONN2NCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s3s7;s7;s7;s7;s4s8;s12;s13;s4s6;s1s14;s14;s5s6;s16;s17;s2s19s20;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s3;s15;s17;s18;s19;s20;s6;/rC:1.2337,.8578,2.1674;5.3988,-.3257,-1.0545;-2.7859,-1.8635,1.5499;-1.2075,1.0838,.1615;-.4631,1.5019,-.9132;-1.1981,3.2143,.246;-3.7274,-.9381,-.5637;-2.8551,-.7059,.7198;-3.7979,.3577,-1.3905;-5.1521,-1.304,-.1054;-3.1544,-2.073,-1.4236;-1.4184,-.3136,.4259;-.4041,-1.1777,.3554;1.0198,-.9254,.0704;-1.6489,2.1209,.8629;1.8429,-.0355,.7732;1.6161,-1.6625,-.9652;-.4719,2.8017,-.8374;3.1809,.1566,.4419;2.9446,-1.4875,-1.3255;3.7115,-.5677,-.6175;-3.3293,.1098,1.2823;-2.8387,.6065,-1.8495;-4.5204,.2344,-2.2019;-4.1248,1.2081,-.7826;-5.811,-1.387,-.974;-5.5673,-.5389,.559;-5.1878,-2.2684,.4113;-2.1662,-1.8213,-1.8168;-3.8144,-2.2586,-2.2758;-3.0713,-3.0022,-.8544;-.6759,-2.2204,.4765;-3.684,-2.1387,1.7691;-2.2421,2.0861,1.7612;1.0095,-2.3774,-1.5093;.0136,3.4716,-1.5282;3.7935,.8468,1.0062;3.3751,-2.0573,-2.1386;-1.3673,4.1724,.5396; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum diniconazole_Z CONF12 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 35 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 607 A 586 A 586 934 607 85 85 2007.0636658693 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0507586696 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.397150 0.000000 4.893260 8.725641 0.000000 3.167743 6.863577 3.620113 0.000000 3.575438 6.141756 4.773656 1.372543 0.000000 3.893398 7.598837 5.477657 2.132223 2.194653 0.000000 5.941078 9.159816 2.491990 3.311076 4.090366 4.928985 0.000000 4.610735 8.450982 1.426119 2.495802 3.641785 4.282257 1.569152 0.000000 6.182746 9.228194 3.821526 3.105782 3.557846 4.194895 1.538756 2.544370 0.000000 7.114683 10.638603 2.941468 4.618749 5.523865 6.014417 1.540764 2.513043 2.499368 0.000000 6.382815 8.737610 3.003550 4.033348 4.503729 5.879651 1.534856 2.559858 2.514741 2.513932 0.000000 3.382166 6.976114 2.352728 1.437764 2.449877 3.539381 2.588504 1.517963 3.067921 3.899209 3.086988 0.000000 3.179498 6.032162 2.751406 2.407784 2.965262 4.464544 3.456329 2.522465 4.113869 4.772037 3.395635 1.334346 0.000000 2.761032 4.560744 4.189563 3.001053 3.009659 4.699738 4.789342 3.935077 5.195327 6.186057 4.579595 2.538847 1.473894 0.000000 3.406876 7.702797 4.199967 1.327612 2.223533 1.333912 3.963891 3.076671 3.578390 4.994037 5.008341 2.484177 3.562040 4.126822 0.000000 1.764328 4.008625 5.036922 3.306414 3.244234 4.481878 5.799134 4.745887 6.054396 7.163249 5.826696 3.291566 2.555043 1.401244 4.105041 0.000000 4.038708 4.012929 5.073826 4.096861 3.786668 5.759348 5.407267 4.872975 5.794324 6.832044 4.810011 3.600405 2.461713 1.403977 5.321344 2.391768 0.000000 3.964470 6.655325 5.728691 2.119029 1.302111 1.368004 4.965779 4.517500 4.164291 6.268786 5.594860 3.492481 4.154919 4.115973 2.177182 4.000350 4.930080 0.000000 2.694556 2.718610 6.396164 4.494082 4.113941 5.344536 7.066360 6.103616 7.218197 8.477769 6.970422 4.623333 3.826211 2.445208 5.231005 1.391717 2.781612 4.687948 0.000000 4.541825 2.728797 6.422459 5.105164 4.551745 6.460559 6.737724 6.199237 6.990755 8.190187 6.127781 4.845755 3.759653 2.443191 6.237832 2.779708 1.387560 5.505311 2.425411 0.000000 3.990840 1.759710 6.970828 5.246978 4.668757 6.257264 7.448239 6.702770 7.605611 8.908878 7.075011 5.241097 4.272748 2.801093 6.176920 2.389302 2.389572 5.376097 1.388629 1.391242 0.000000 4.707848 9.045940 2.064075 2.589729 3.869515 3.905607 2.159653 1.098383 2.724888 2.692122 3.480917 2.136337 3.327666 4.631936 2.654061 5.199201 5.713895 4.461425 6.564349 6.979473 7.323932 0.000000 5.725627 8.328041 4.202286 2.632922 2.705903 3.726036 2.197416 2.885117 1.092123 3.470439 2.731435 2.835665 3.737884 4.573875 3.326586 5.404441 5.076922 3.383035 6.456620 6.172927 6.767628 3.208650 0.000000 7.251790 10.000970 4.635226 4.157094 4.441708 5.090085 2.165001 3.491940 1.093339 2.676018 2.792135 4.102128 5.047500 6.099328 4.603990 7.029607 6.540946 4.984225 8.142782 7.710918 8.421212 3.684233 1.758033 0.000000 6.126933 9.650186 4.082615 3.068772 3.675878 3.694393 2.193630 2.744602 1.095250 2.797273 3.481166 3.331786 4.564107 5.634454 3.109819 6.291376 6.421239 3.985788 7.481918 7.585377 8.036714 2.470421 1.776114 1.766026 0.000000 8.033368 11.260159 3.968386 5.346533 6.078590 6.628610 2.170549 3.474216 2.696269 1.093292 2.780332 4.733507 5.571832 6.925550 5.744728 7.966253 7.432188 6.787440 9.232600 8.763175 9.564269 3.672849 3.684419 2.408810 3.100659 0.000000 7.126844 11.086217 3.236131 4.668925 5.690832 5.768397 2.192092 2.722123 2.781250 1.095119 3.479422 4.157128 5.206577 6.616529 4.745591 7.430404 7.428803 6.250838 8.776601 8.769473 9.353123 2.439836 3.815538 3.052315 2.632989 1.768794 0.000000 7.354788 10.862673 2.688758 5.209797 6.188074 6.782697 2.203011 2.824577 3.474907 1.094688 2.745818 4.246097 4.906768 6.360337 5.656287 7.385624 6.968099 7.035988 8.712984 8.352325 9.118513 3.141418 4.346777 3.679456 3.826418 1.756225 1.776839 0.000000 5.883115 7.748990 3.423553 3.643068 3.841949 5.527164 2.188041 2.855396 2.755434 3.480251 1.092935 2.803912 2.870133 3.809820 4.794729 5.096118 3.880262 5.020167 6.132307 5.145180 6.128383 3.832236 2.519357 3.149003 3.752745 3.766066 4.342412 3.780766 0.000000 7.411968 9.492652 3.981183 4.889489 5.218151 6.569369 2.163890 3.507819 2.762064 2.722296 1.093765 4.101522 4.440892 5.536370 5.806927 6.800283 5.618152 6.232793 7.883720 6.868882 7.889749 4.301632 3.056494 2.592067 3.787313 2.537809 3.750433 3.017681 1.765917 0.000000 6.524090 8.885117 2.675588 4.604413 5.205081 6.585169 2.185306 2.792490 3.479195 2.788315 1.092829 3.405780 3.450522 4.680279 5.587341 5.966534 4.876323 6.359452 7.123738 6.221466 7.210305 3.783670 3.750580 3.793609 4.340728 3.182646 3.780966 2.572905 1.772015 1.767959 0.000000 3.997652 6.544897 2.394098 3.361437 3.978883 5.464567 3.469510 2.664900 4.458626 4.605960 3.126443 2.046835 1.084306 2.171935 4.465742 3.347568 2.764585 5.195151 4.530569 4.110028 4.814277 3.622024 4.251886 5.289546 5.023425 5.400656 5.172995 4.512569 2.763954 4.174507 2.849575 0.000000 5.772515 9.682781 0.964548 4.370560 5.551823 6.095423 2.623965 1.959862 4.028435 2.523079 3.236912 3.204342 3.698621 5.146198 4.806980 5.996822 5.982782 6.443556 7.359103 7.344275 7.928205 2.327772 4.620015 4.701028 4.231612 3.551537 2.751471 2.030194 3.906772 4.048690 2.829009 3.275035 0.000000 3.708763 8.492837 3.992432 2.152739 3.264775 2.158355 4.093547 3.042285 3.916817 4.842122 5.317309 2.867119 4.000904 4.750632 1.077020 4.707946 6.030843 3.224686 5.905309 7.014304 6.938722 2.305941 3.947483 4.932081 3.284307 5.681615 4.403786 5.427856 5.298678 6.135622 5.781002 4.759137 4.464150 0.000000 4.902550 4.866417 4.901844 4.436918 4.191930 6.262716 5.040184 4.764238 5.532298 6.410041 4.175857 3.728120 2.629542 2.145608 5.738414 3.374753 1.084036 5.428560 3.865627 2.137801 3.372100 5.727446 4.881310 6.154700 6.304383 6.912748 7.135284 6.488953 3.238649 4.885867 4.179944 2.609338 5.730039 6.418103 0.000000 4.688034 6.606367 6.765688 3.169806 2.117843 2.163844 5.862608 5.543831 4.923699 7.177451 6.386698 4.494114 5.033704 4.785569 3.210257 4.576320 5.407772 1.077758 4.990234 5.764066 5.551542 5.511381 4.055569 5.611582 4.775570 7.605161 7.182418 7.985218 5.731441 6.931621 7.202814 6.073925 7.484629 4.222296 5.933179 0.000000 2.810874 2.863248 7.136500 5.077412 4.715013 5.576676 7.887557 6.833477 7.975790 9.267489 7.918463 5.370993 4.705516 3.421970 5.591438 2.153485 3.863131 5.041294 1.081720 3.406836 2.154929 7.166116 7.224828 8.932344 8.125915 10.057663 9.473387 9.524793 7.113792 8.848440 8.087113 5.446448 8.087532 6.207606 4.947089 5.253588 0.000000 5.623650 2.875559 7.183407 6.013116 5.375969 7.375024 7.360593 6.986610 7.605586 8.798615 6.568564 5.709238 4.612618 3.421740 7.190836 3.861898 2.151060 6.332711 3.405585 1.082203 2.155458 7.832476 6.766853 8.221598 8.291647 9.283861 9.463091 8.936989 5.555688 7.193675 6.640646 4.824563 8.068935 7.995623 2.468752 6.499323 4.301002 0.000000 4.516778 8.279722 6.282097 3.115787 3.171744 1.016250 5.736226 5.103292 4.917834 6.688259 6.786252 4.487770 5.439236 5.648568 2.095830 5.297782 6.723913 2.139296 6.068151 7.355640 7.042804 4.572314 4.537480 5.741535 4.259045 7.276270 6.311676 7.489800 6.489626 7.434524 7.504782 6.430360 6.834416 2.571034 7.262690 2.583336 6.157190 8.274811 0.000000 C15H18Cl2N3O(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.0859999999998 AuxInfo=1/0/N:9,10,11,17,20,13,19,18,15,14,21,16,12,8,7,2,1,6,5,4,3/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,19.2/rA:39nClClONN2NCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s3s7;s7;s7;s7;s4s8;s12;s13;s4s6;s1s14;s14;s5s6;s16;s17;s2s19s20;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s3;s15;s17;s18;s19;s20;s6;/rC:1.2959,1.5108,1.8469;5.5367,-.7053,-.6497;-2.7855,-1.1874,1.9282;-1.0602,1.1438,-.2384;-.2629,1.1889,-1.3547;-.9838,3.1927,-.8238;-3.6166,-.9537,-.4095;-2.7855,-.3476,.7756;-3.6136,.0185,-1.6023;-5.0687,-1.1293,.0746;-3.0497,-2.3121,-.8443;-1.3268,-.0957,.4397;-.3395,-.958,.6893;1.1015,-.8358,.405;-1.4931,2.3571,.0827;1.9268,.2133,.8313;1.7114,-1.8721,-.3198;-.2318,2.4468,-1.6896;3.2818,.2655,.518;3.0574,-1.8451,-.6557;3.8273,-.7648,-.2364;-3.2532,.6124,1.0326;-2.6302,.0917,-2.0717;-4.3089,-.339,-2.3665;-3.9347,1.0229,-1.3062;-5.6971,-1.4676,-.7536;-5.4829,-.1864,.4469;-5.1553,-1.882,.8648;-2.0398,-2.2159,-1.251;-3.6833,-2.7426,-1.625;-3.0185,-3.0172,-.01;-.6499,-1.9044,1.1177;-3.6997,-1.3624,2.1811;-2.1201,2.6175,.9188;1.1022,-2.7096,-.6403;.301,2.8565,-2.5322;3.8953,1.0857,.8656;3.4989,-2.6496,-1.2294;-1.1321,4.1976,-.8525; 0.4592903 0.1549585 0.1400096 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= 586 RedAO= T EigKep= 1.03D-06 NBF= 586 NBsUse= 583 1.00D-06 EigRej= 8.28D-07 NBFU= 583 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= 599 599 599 599 599 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1742.45816778782 -1742.45816778786 -0.000000000036 -1742.45816779 2 1.736629696375e+03 -8.091012798566e+03 2.604916486606e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414829134 LenY= 1414460078 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 4.0609 305.31 0.1690 0.000 85 86 0.69841 -1742.30893165 2 Singlet-A 4.5308 273.65 0.0211 0.000 84 86 0.64959 85 88 0.23368 3 Singlet-A 4.9075 252.64 0.0550 0.000 83 86 0.27864 84 86 -0.23614 84 87 -0.29055 85 87 -0.10551 85 88 0.49991 4 Singlet-A 4.9877 248.58 0.2664 0.000 83 86 -0.24102 85 87 0.61083 85 88 0.17194 5 Singlet-A 5.0047 247.73 0.0427 0.000 83 86 0.58395 84 87 0.12213 85 87 0.28727 85 88 -0.14739 6 Singlet-A 5.2485 236.23 0.0395 0.000 84 87 -0.24935 85 88 -0.26322 85 89 0.59001 7 Singlet-A 5.4617 227.01 0.0588 0.000 82 86 0.65239 85 90 -0.13733 85 91 -0.11340 8 Singlet-A 5.5701 222.59 0.0245 0.000 82 86 0.12801 84 87 -0.10469 85 90 0.65045 85 92 0.13638 9 Singlet-A 5.6284 220.28 0.1687 0.000 83 87 -0.19459 83 88 0.11170 84 87 0.48698 84 88 0.19093 84 89 -0.14277 85 88 0.18196 85 89 0.27349 85 90 0.12288 10 Singlet-A 5.6812 218.23 0.1070 0.000 83 87 -0.10545 83 88 -0.15093 84 87 -0.11436 84 88 0.58771 84 89 -0.18616 85 89 -0.17630 PT30947.400S Fri Nov 1 12:21:05 2024 -101.57641 -101.57156 -19.14608 -14.47443 -14.44579 -14.40421 -10.32429 -10.29907 -10.26606 -10.26089 -10.25864 -10.25662 -10.22509 -10.21619 -10.21130 -10.20632 -10.20409 -10.20113 -10.16624 -10.16596 -10.16003 -9.49136 -9.48609 -7.25585 -7.25066 -7.24628 -7.24576 -7.24100 -7.24056 -1.16485 -1.05224 -1.01022 -0.93089 -0.92562 -0.89331 -0.85682 -0.84089 -0.82254 -0.77872 -0.76449 -0.72917 -0.71393 -0.70008 -0.69471 -0.69238 -0.65832 -0.64271 -0.62749 -0.59577 -0.57630 -0.55655 -0.54733 -0.54068 -0.52291 -0.51683 -0.50998 -0.49714 -0.48283 -0.48024 -0.47372 -0.45662 -0.44948 -0.44432 -0.43345 -0.42659 -0.40691 -0.40548 -0.39808 -0.39348 -0.38739 -0.38465 -0.38299 -0.37522 -0.37418 -0.35807 -0.35507 -0.34178 -0.34027 -0.33727 -0.33638 -0.33235 -0.31180 -0.29357 -0.27839 -0.25901 -0.08487 -0.05474 -0.04972 -0.03883 -0.02072 -0.01318 -0.00784 -0.00078 0.00268 0.00893 0.01481 0.01973 0.02114 0.02653 0.03063 0.03483 0.04263 0.04577 0.04644 0.04770 0.05134 0.05967 0.06141 0.06478 0.07042 0.07380 0.07729 0.07951 0.08404 0.08876 0.09077 0.09724 0.09967 0.10012 0.10336 0.10548 0.10750 0.10861 0.11536 0.11844 0.12039 0.12601 0.12888 0.13036 0.13145 0.13810 0.14166 0.14466 0.15015 0.15152 0.15482 0.15750 0.15879 0.16226 0.16570 0.16843 0.16997 0.17438 0.17762 0.17983 0.18336 0.18374 0.18634 0.18972 0.19247 0.19614 0.19687 0.20125 0.20406 0.20689 0.21009 0.21451 0.21700 0.21920 0.22133 0.22858 0.22917 0.23221 0.23499 0.23592 0.23718 0.24115 0.24242 0.24682 0.24889 0.25063 0.25415 0.26066 0.26309 0.26606 0.26941 0.27247 0.27696 0.27868 0.28031 0.28658 0.28821 0.28958 0.29842 0.30021 0.30411 0.30604 0.31194 0.32033 0.32290 0.32695 0.32911 0.33231 0.33347 0.34159 0.34667 0.35013 0.35403 0.35950 0.36094 0.37183 0.37807 0.38567 0.39924 0.40469 0.40763 0.41898 0.42368 0.43319 0.43721 0.44054 0.45279 0.45554 0.46620 0.46978 0.47580 0.48468 0.49216 0.49464 0.50504 0.51653 0.52131 0.52525 0.53093 0.54173 0.54897 0.55336 0.55957 0.56474 0.57088 0.57194 0.57907 0.58635 0.59156 0.59739 0.60274 0.60612 0.61658 0.61985 0.62422 0.62747 0.63691 0.63837 0.64624 0.64814 0.65304 0.65847 0.66075 0.66692 0.67280 0.67907 0.68456 0.68761 0.69172 0.69683 0.70326 0.70493 0.71573 0.71896 0.72230 0.72864 0.73758 0.74333 0.74743 0.75610 0.75907 0.76098 0.76919 0.78145 0.78806 0.79174 0.80142 0.80942 0.81774 0.82647 0.83192 0.83923 0.84077 0.84486 0.84999 0.85420 0.85529 0.86642 0.87802 0.88093 0.88620 0.88819 0.90317 0.90524 0.91561 0.92301 0.93029 0.93681 0.94794 0.95112 0.95697 0.96338 0.97261 0.97870 0.98571 1.00020 1.00433 1.02859 1.03620 1.03785 1.04645 1.05793 1.06168 1.07116 1.07935 1.09396 1.10022 1.10347 1.11415 1.11585 1.13242 1.14696 1.15855 1.17005 1.18280 1.18968 1.19207 1.21626 1.22450 1.23542 1.23994 1.25366 1.25476 1.25821 1.27861 1.28318 1.28887 1.31755 1.32879 1.34485 1.35655 1.37381 1.38781 1.39718 1.42558 1.44537 1.45197 1.45825 1.47110 1.48487 1.49336 1.50013 1.51165 1.51823 1.53051 1.53510 1.53883 1.54860 1.54971 1.56202 1.57370 1.57486 1.57870 1.59242 1.59656 1.60480 1.60642 1.61687 1.61904 1.62308 1.63820 1.65202 1.65657 1.66360 1.66817 1.67723 1.68522 1.68990 1.69737 1.71620 1.72526 1.73863 1.74054 1.75056 1.76143 1.76695 1.77775 1.78440 1.78921 1.79277 1.80577 1.81476 1.82092 1.83072 1.84589 1.85092 1.85921 1.88686 1.89046 1.90678 1.91632 1.92704 1.93326 1.95502 1.97178 1.98000 1.98501 1.99547 2.00806 2.00912 2.01674 2.02405 2.04043 2.05353 2.05656 2.06797 2.08495 2.09662 2.10642 2.11933 2.14523 2.15060 2.17176 2.17889 2.21145 2.22121 2.23118 2.23547 2.24623 2.24668 2.26383 2.27138 2.28047 2.29093 2.30812 2.31971 2.34883 2.35406 2.37485 2.38233 2.39859 2.41455 2.42509 2.43544 2.45160 2.46022 2.46588 2.48282 2.49593 2.50659 2.51392 2.51924 2.52310 2.52881 2.53705 2.54761 2.55358 2.55992 2.56308 2.57554 2.57803 2.58881 2.59947 2.61102 2.61977 2.63884 2.66049 2.66560 2.68366 2.68749 2.69438 2.70552 2.72548 2.72892 2.74972 2.75778 2.76119 2.77110 2.77990 2.78263 2.79712 2.80533 2.80944 2.81647 2.82711 2.82978 2.83555 2.83886 2.86274 2.86837 2.87666 2.88876 2.90138 2.90681 2.92372 2.94758 2.96755 2.98833 3.01525 3.03524 3.05334 3.07087 3.07724 3.11322 3.12830 3.14677 3.15045 3.15444 3.15935 3.18556 3.19513 3.22983 3.25917 3.28940 3.29478 3.33057 3.35381 3.36951 3.44351 3.46260 3.48969 3.54137 3.54817 3.60867 3.64030 3.64453 3.67095 3.74504 3.78194 3.78338 3.78967 3.79729 3.81221 3.82059 3.83008 3.83742 3.85193 3.88317 3.90589 3.93094 3.98394 4.00001 4.05911 4.12282 4.13884 4.18542 4.24927 4.28592 4.30102 4.39500 4.56778 4.74190 4.81182 4.88108 5.09175 5.11189 5.42932 5.43996 5.67624 9.76652 9.84616 23.50376 23.71371 23.79430 23.81137 23.87619 23.89331 23.89867 23.92355 23.96689 23.99001 23.99648 24.00303 24.05865 24.13884 24.23683 25.82093 26.01830 26.09896 26.33217 26.57805 26.78537 35.47099 35.48963 35.63276 49.94065 215.75797 215.85429 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 Cl Cl O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.170002 0.396898 -0.254845 -0.041142 0.094269 -0.159108 0.656562 -0.315385 -0.635419 -0.537034 -0.616402 0.157776 -1.364003 1.341685 0.091624 -0.632253 -0.399650 -0.024255 -0.308261 -0.634114 0.371321 0.195325 0.160599 0.171529 0.162010 0.168104 0.158857 0.154390 0.161763 0.166468 0.171785 0.213971 0.287294 0.250111 0.182347 0.223974 0.199810 0.188648 0.424752 1.00000 -9.6775 10.4327 -3.1144 14.5669 -112.4324 -83.8507 -133.8505 -11.6777 -3.7118 -7.8946 -2.3879 26.1938 -23.8060 -11.6777 -3.7118 -7.8946 -154.0015 169.8735 -15.9321 -46.9076 14.4961 26.2784 -14.5580 30.0266 -43.2571 5.7063 -7293.0759 -1286.2565 -1066.8923 118.1436 -95.9691 -212.0933 -141.0468 -47.8571 -58.3054 -1443.5321 -1369.7678 -411.0950 19.4917 -40.5364 9.2192 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON34 APULGAR 2024-11-01T00:00:00.000 0 Electronic spectrum diniconazole_Z CONF12 octanol 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1742.4581678 RMSD=2.769e-10 PG=C01 [X(C15H18Cl2N3O1)] 0 1.2337263344 0.8578203975 2.1674004234 0 5.3987808244 -0.3257167523 -1.05452349 0 -2.785901004 -1.8634511124 1.5499280045 0 -1.2075341853 1.0837747078 0.1614625363 0 -0.4630561583 1.5018642864 -0.9131667737 0 -1.1981246056 3.2142989022 0.2460324905 0 -3.727352747 -0.9380798334 -0.5636879967 0 -2.8550790401 -0.7058710007 0.7198445088 0 -3.7979343306 0.3577464356 -1.3905018995 0 -5.1521411887 -1.3040455638 -0.1054286124 0 -3.1543788551 -2.0730285048 -1.4235576543 0 -1.4184291635 -0.3136370686 0.425905766 0 -0.4040860964 -1.1777046649 0.3553800871 0 1.0198156285 -0.9254374707 0.0703714535 0 -1.6489459577 2.1209063376 0.8629384661 0 1.8429222164 -0.035519114 0.7732416688 0 1.6161079096 -1.6625043571 -0.9651565728 0 -0.4719285942 2.8017396263 -0.8374194247 0 3.1809044662 0.1565535709 0.4418989594 0 2.9445769687 -1.4875130677 -1.3255315301 0 3.7114775754 -0.567704285 -0.6174565964 0 -3.3292580161 0.1097552908 1.2822977147 0 -2.8386562229 0.6064580893 -1.8494794042 0 -4.5203552036 0.234433996 -2.2018544153 0 -4.1248486858 1.2081040702 -0.782562251 0 -5.8109657866 -1.3869800738 -0.9739670689 0 -5.5673139716 -0.5389162309 0.5590214178 0 -5.1877593287 -2.2684453899 0.4112979488 0 -2.1662080288 -1.8212784358 -1.8168084714 0 -3.8144245324 -2.2585589977 -2.275754363 0 -3.071262901 -3.0022074344 -0.8543543475 0 -0.6759171549 -2.2203750552 0.476485365 0 -3.6839806815 -2.1387459537 1.7690595184 0 -2.2420811083 2.0861210232 1.7612436034 0 1.0094893298 -2.3773742962 -1.5093147127 0 0.0136004676 3.4715970554 -1.5281547093 0 3.7935054668 0.8467861603 1.0061839756 0 3.3751272677 -2.0572959036 -2.1386349488 0 -1.3672695518 4.1724003865 0.5396217622 Gaussian 16 1-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C15H18Cl2N3O)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.0859999999998 AuxInfo=1/0/N:9,10,11,17,20,13,19,18,15,14,21,16,12,8,7,2,1,6,5,4,3/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,19.2/rA:39nClClONN2NCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s3s7;s7;s7;s7;s4s8;s12;s13;s4s6;s1s14;s14;s5s6;s16;s17;s2s19s20;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s3;s15;s17;s18;s19;s20;s6;/rC:1.2337,.8578,2.1674;5.3988,-.3257,-1.0545;-2.7859,-1.8635,1.5499;-1.2075,1.0838,.1615;-.4631,1.5019,-.9132;-1.1981,3.2143,.246;-3.7274,-.9381,-.5637;-2.8551,-.7059,.7198;-3.7979,.3577,-1.3905;-5.1521,-1.304,-.1054;-3.1544,-2.073,-1.4236;-1.4184,-.3136,.4259;-.4041,-1.1777,.3554;1.0198,-.9254,.0704;-1.6489,2.1209,.8629;1.8429,-.0355,.7732;1.6161,-1.6625,-.9652;-.4719,2.8017,-.8374;3.1809,.1566,.4419;2.9446,-1.4875,-1.3255;3.7115,-.5677,-.6175;-3.3293,.1098,1.2823;-2.8387,.6065,-1.8495;-4.5204,.2344,-2.2019;-4.1248,1.2081,-.7826;-5.811,-1.387,-.974;-5.5673,-.5389,.559;-5.1878,-2.2684,.4113;-2.1662,-1.8213,-1.8168;-3.8144,-2.2586,-2.2758;-3.0713,-3.0022,-.8544;-.6759,-2.2204,.4765;-3.684,-2.1387,1.7691;-2.2421,2.0861,1.7612;1.0095,-2.3774,-1.5093;.0136,3.4716,-1.5282;3.7935,.8468,1.0062;3.3751,-2.0573,-2.1386;-1.3673,4.1724,.5396; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point diniconazole_Z CONF12 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 35 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1123 A 997 A 997 1450 1123 85 85 2007.0636658693 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0507586696 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.397150 0.000000 4.893260 8.725641 0.000000 3.167743 6.863577 3.620113 0.000000 3.575438 6.141756 4.773656 1.372543 0.000000 3.893398 7.598837 5.477657 2.132223 2.194653 0.000000 5.941078 9.159816 2.491990 3.311076 4.090366 4.928985 0.000000 4.610735 8.450982 1.426119 2.495802 3.641785 4.282257 1.569152 0.000000 6.182746 9.228194 3.821526 3.105782 3.557846 4.194895 1.538756 2.544370 0.000000 7.114683 10.638603 2.941468 4.618749 5.523865 6.014417 1.540764 2.513043 2.499368 0.000000 6.382815 8.737610 3.003550 4.033348 4.503729 5.879651 1.534856 2.559858 2.514741 2.513932 0.000000 3.382166 6.976114 2.352728 1.437764 2.449877 3.539381 2.588504 1.517963 3.067921 3.899209 3.086988 0.000000 3.179498 6.032162 2.751406 2.407784 2.965262 4.464544 3.456329 2.522465 4.113869 4.772037 3.395635 1.334346 0.000000 2.761032 4.560744 4.189563 3.001053 3.009659 4.699738 4.789342 3.935077 5.195327 6.186057 4.579595 2.538847 1.473894 0.000000 3.406876 7.702797 4.199967 1.327612 2.223533 1.333912 3.963891 3.076671 3.578390 4.994037 5.008341 2.484177 3.562040 4.126822 0.000000 1.764328 4.008625 5.036922 3.306414 3.244234 4.481878 5.799134 4.745887 6.054396 7.163249 5.826696 3.291566 2.555043 1.401244 4.105041 0.000000 4.038708 4.012929 5.073826 4.096861 3.786668 5.759348 5.407267 4.872975 5.794324 6.832044 4.810011 3.600405 2.461713 1.403977 5.321344 2.391768 0.000000 3.964470 6.655325 5.728691 2.119029 1.302111 1.368004 4.965779 4.517500 4.164291 6.268786 5.594860 3.492481 4.154919 4.115973 2.177182 4.000350 4.930080 0.000000 2.694556 2.718610 6.396164 4.494082 4.113941 5.344536 7.066360 6.103616 7.218197 8.477769 6.970422 4.623333 3.826211 2.445208 5.231005 1.391717 2.781612 4.687948 0.000000 4.541825 2.728797 6.422459 5.105164 4.551745 6.460559 6.737724 6.199237 6.990755 8.190187 6.127781 4.845755 3.759653 2.443191 6.237832 2.779708 1.387560 5.505311 2.425411 0.000000 3.990840 1.759710 6.970828 5.246978 4.668757 6.257264 7.448239 6.702770 7.605611 8.908878 7.075011 5.241097 4.272748 2.801093 6.176920 2.389302 2.389572 5.376097 1.388629 1.391242 0.000000 4.707848 9.045940 2.064075 2.589729 3.869515 3.905607 2.159653 1.098383 2.724888 2.692122 3.480917 2.136337 3.327666 4.631936 2.654061 5.199201 5.713895 4.461425 6.564349 6.979473 7.323932 0.000000 5.725627 8.328041 4.202286 2.632922 2.705903 3.726036 2.197416 2.885117 1.092123 3.470439 2.731435 2.835665 3.737884 4.573875 3.326586 5.404441 5.076922 3.383035 6.456620 6.172927 6.767628 3.208650 0.000000 7.251790 10.000970 4.635226 4.157094 4.441708 5.090085 2.165001 3.491940 1.093339 2.676018 2.792135 4.102128 5.047500 6.099328 4.603990 7.029607 6.540946 4.984225 8.142782 7.710918 8.421212 3.684233 1.758033 0.000000 6.126933 9.650186 4.082615 3.068772 3.675878 3.694393 2.193630 2.744602 1.095250 2.797273 3.481166 3.331786 4.564107 5.634454 3.109819 6.291376 6.421239 3.985788 7.481918 7.585377 8.036714 2.470421 1.776114 1.766026 0.000000 8.033368 11.260159 3.968386 5.346533 6.078590 6.628610 2.170549 3.474216 2.696269 1.093292 2.780332 4.733507 5.571832 6.925550 5.744728 7.966253 7.432188 6.787440 9.232600 8.763175 9.564269 3.672849 3.684419 2.408810 3.100659 0.000000 7.126844 11.086217 3.236131 4.668925 5.690832 5.768397 2.192092 2.722123 2.781250 1.095119 3.479422 4.157128 5.206577 6.616529 4.745591 7.430404 7.428803 6.250838 8.776601 8.769473 9.353123 2.439836 3.815538 3.052315 2.632989 1.768794 0.000000 7.354788 10.862673 2.688758 5.209797 6.188074 6.782697 2.203011 2.824577 3.474907 1.094688 2.745818 4.246097 4.906768 6.360337 5.656287 7.385624 6.968099 7.035988 8.712984 8.352325 9.118513 3.141418 4.346777 3.679456 3.826418 1.756225 1.776839 0.000000 5.883115 7.748990 3.423553 3.643068 3.841949 5.527164 2.188041 2.855396 2.755434 3.480251 1.092935 2.803912 2.870133 3.809820 4.794729 5.096118 3.880262 5.020167 6.132307 5.145180 6.128383 3.832236 2.519357 3.149003 3.752745 3.766066 4.342412 3.780766 0.000000 7.411968 9.492652 3.981183 4.889489 5.218151 6.569369 2.163890 3.507819 2.762064 2.722296 1.093765 4.101522 4.440892 5.536370 5.806927 6.800283 5.618152 6.232793 7.883720 6.868882 7.889749 4.301632 3.056494 2.592067 3.787313 2.537809 3.750433 3.017681 1.765917 0.000000 6.524090 8.885117 2.675588 4.604413 5.205081 6.585169 2.185306 2.792490 3.479195 2.788315 1.092829 3.405780 3.450522 4.680279 5.587341 5.966534 4.876323 6.359452 7.123738 6.221466 7.210305 3.783670 3.750580 3.793609 4.340728 3.182646 3.780966 2.572905 1.772015 1.767959 0.000000 3.997652 6.544897 2.394098 3.361437 3.978883 5.464567 3.469510 2.664900 4.458626 4.605960 3.126443 2.046835 1.084306 2.171935 4.465742 3.347568 2.764585 5.195151 4.530569 4.110028 4.814277 3.622024 4.251886 5.289546 5.023425 5.400656 5.172995 4.512569 2.763954 4.174507 2.849575 0.000000 5.772515 9.682781 0.964548 4.370560 5.551823 6.095423 2.623965 1.959862 4.028435 2.523079 3.236912 3.204342 3.698621 5.146198 4.806980 5.996822 5.982782 6.443556 7.359103 7.344275 7.928205 2.327772 4.620015 4.701028 4.231612 3.551537 2.751471 2.030194 3.906772 4.048690 2.829009 3.275035 0.000000 3.708763 8.492837 3.992432 2.152739 3.264775 2.158355 4.093547 3.042285 3.916817 4.842122 5.317309 2.867119 4.000904 4.750632 1.077020 4.707946 6.030843 3.224686 5.905309 7.014304 6.938722 2.305941 3.947483 4.932081 3.284307 5.681615 4.403786 5.427856 5.298678 6.135622 5.781002 4.759137 4.464150 0.000000 4.902550 4.866417 4.901844 4.436918 4.191930 6.262716 5.040184 4.764238 5.532298 6.410041 4.175857 3.728120 2.629542 2.145608 5.738414 3.374753 1.084036 5.428560 3.865627 2.137801 3.372100 5.727446 4.881310 6.154700 6.304383 6.912748 7.135284 6.488953 3.238649 4.885867 4.179944 2.609338 5.730039 6.418103 0.000000 4.688034 6.606367 6.765688 3.169806 2.117843 2.163844 5.862608 5.543831 4.923699 7.177451 6.386698 4.494114 5.033704 4.785569 3.210257 4.576320 5.407772 1.077758 4.990234 5.764066 5.551542 5.511381 4.055569 5.611582 4.775570 7.605161 7.182418 7.985218 5.731441 6.931621 7.202814 6.073925 7.484629 4.222296 5.933179 0.000000 2.810874 2.863248 7.136500 5.077412 4.715013 5.576676 7.887557 6.833477 7.975790 9.267489 7.918463 5.370993 4.705516 3.421970 5.591438 2.153485 3.863131 5.041294 1.081720 3.406836 2.154929 7.166116 7.224828 8.932344 8.125915 10.057663 9.473387 9.524793 7.113792 8.848440 8.087113 5.446448 8.087532 6.207606 4.947089 5.253588 0.000000 5.623650 2.875559 7.183407 6.013116 5.375969 7.375024 7.360593 6.986610 7.605586 8.798615 6.568564 5.709238 4.612618 3.421740 7.190836 3.861898 2.151060 6.332711 3.405585 1.082203 2.155458 7.832476 6.766853 8.221598 8.291647 9.283861 9.463091 8.936989 5.555688 7.193675 6.640646 4.824563 8.068935 7.995623 2.468752 6.499323 4.301002 0.000000 4.516778 8.279722 6.282097 3.115787 3.171744 1.016250 5.736226 5.103292 4.917834 6.688259 6.786252 4.487770 5.439236 5.648568 2.095830 5.297782 6.723913 2.139296 6.068151 7.355640 7.042804 4.572314 4.537480 5.741535 4.259045 7.276270 6.311676 7.489800 6.489626 7.434524 7.504782 6.430360 6.834416 2.571034 7.262690 2.583336 6.157190 8.274811 0.000000 C15H18Cl2N3O(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.0859999999998 AuxInfo=1/0/N:9,10,11,17,20,13,19,18,15,14,21,16,12,8,7,2,1,6,5,4,3/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,19.2/rA:39nClClONN2NCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s3s7;s7;s7;s7;s4s8;s12;s13;s4s6;s1s14;s14;s5s6;s16;s17;s2s19s20;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s3;s15;s17;s18;s19;s20;s6;/rC:1.2959,1.5108,1.8469;5.5367,-.7053,-.6497;-2.7855,-1.1874,1.9282;-1.0602,1.1438,-.2384;-.2629,1.1889,-1.3547;-.9838,3.1927,-.8238;-3.6166,-.9537,-.4095;-2.7855,-.3476,.7756;-3.6136,.0185,-1.6023;-5.0687,-1.1293,.0746;-3.0497,-2.3121,-.8443;-1.3268,-.0957,.4397;-.3395,-.958,.6893;1.1015,-.8358,.405;-1.4931,2.3571,.0827;1.9268,.2133,.8313;1.7114,-1.8721,-.3198;-.2318,2.4468,-1.6896;3.2818,.2655,.518;3.0574,-1.8451,-.6557;3.8273,-.7648,-.2364;-3.2532,.6124,1.0326;-2.6302,.0917,-2.0717;-4.3089,-.339,-2.3665;-3.9347,1.0229,-1.3062;-5.6971,-1.4676,-.7536;-5.4829,-.1864,.4469;-5.1553,-1.882,.8648;-2.0398,-2.2159,-1.251;-3.6833,-2.7426,-1.625;-3.0185,-3.0172,-.01;-.6499,-1.9044,1.1177;-3.6997,-1.3624,2.1811;-2.1201,2.6175,.9188;1.1022,-2.7096,-.6403;.301,2.8565,-2.5322;3.8953,1.0857,.8656;3.4989,-2.6496,-1.2294;-1.1321,4.1976,-.8525; 0.4592903 0.1549585 0.1400096 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= 997 RedAO= T EigKep= 1.20D-06 NBF= 997 NBsUse= 992 1.00D-06 EigRej= 8.71D-07 NBFU= 992 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= 1099 1099 1099 1099 1099 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1742.46369272832 -1742.52446815793 -0.060775429616 -1742.52436276817 0.000105389762 -1742.52483221883 -0.000469450661 -1742.52487767521 -0.000045456378 -1742.52488149744 -0.000003822232 -1742.52488225607 -0.000000758626 -1742.52488228348 -0.000000027412 -1742.52488228988 -0.000000006401 -1742.52488229018 -0.000000000298 -1742.52488229010 0.000000000081 -1742.52488228990 0.000000000195 -1742.52488229 12 1.736348213551e+03 -8.091137037030e+03 2.605255493391e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1413036058 LenY= 1411773806 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. PT31352.700S Fri Nov 1 16:19:18 2024 -101.57422 -101.56950 -19.14575 -14.47242 -14.44362 -14.40241 -10.32127 -10.29662 -10.26383 -10.25872 -10.25631 -10.25464 -10.22327 -10.21423 -10.20921 -10.20458 -10.20229 -10.19988 -10.16492 -10.16461 -10.15879 -9.48932 -9.48419 -7.25308 -7.24803 -7.24462 -7.24410 -7.23948 -7.23905 -1.16001 -1.04960 -1.00687 -0.92761 -0.92214 -0.88997 -0.85421 -0.83878 -0.82067 -0.77639 -0.76232 -0.72644 -0.71152 -0.69831 -0.69389 -0.69121 -0.65582 -0.64061 -0.62533 -0.59300 -0.57475 -0.55498 -0.54546 -0.53852 -0.52104 -0.51453 -0.50811 -0.49520 -0.48110 -0.47908 -0.47184 -0.45455 -0.44824 -0.44374 -0.43263 -0.42541 -0.40624 -0.40413 -0.39657 -0.39179 -0.38663 -0.38393 -0.38248 -0.37437 -0.37378 -0.35726 -0.35423 -0.34111 -0.33975 -0.33632 -0.33570 -0.33137 -0.31117 -0.29289 -0.27770 -0.25814 -0.08411 -0.05473 -0.05016 -0.03883 -0.02240 -0.01389 -0.00848 -0.00147 0.00184 0.00734 0.01413 0.01867 0.01992 0.02506 0.02841 0.03351 0.04119 0.04425 0.04454 0.04616 0.04954 0.05829 0.05924 0.06341 0.06899 0.07215 0.07605 0.07774 0.08214 0.08655 0.08854 0.09538 0.09690 0.09792 0.10102 0.10324 0.10549 0.10683 0.11263 0.11645 0.11747 0.12250 0.12468 0.12758 0.12932 0.13483 0.13844 0.14073 0.14568 0.14769 0.14988 0.15382 0.15510 0.15717 0.16119 0.16399 0.16493 0.16919 0.17331 0.17626 0.17803 0.17991 0.18148 0.18335 0.18698 0.19148 0.19260 0.19719 0.19936 0.20355 0.20504 0.20719 0.20977 0.21217 0.21605 0.21863 0.22168 0.22499 0.22675 0.22808 0.23182 0.23299 0.23620 0.23711 0.24009 0.24189 0.24755 0.24875 0.25183 0.25702 0.25874 0.26145 0.26379 0.26587 0.26693 0.27399 0.27630 0.28175 0.28345 0.28507 0.28728 0.29275 0.29713 0.30307 0.30356 0.30984 0.31175 0.31632 0.31897 0.32224 0.32488 0.32816 0.33469 0.33573 0.33752 0.33953 0.34486 0.34735 0.35114 0.35742 0.36082 0.36847 0.37052 0.37571 0.37723 0.37852 0.38383 0.39146 0.39676 0.39727 0.40387 0.40848 0.40920 0.41187 0.41511 0.42357 0.42598 0.43045 0.43671 0.43817 0.44327 0.44664 0.45227 0.45619 0.46044 0.46516 0.46962 0.47250 0.47366 0.48003 0.48393 0.48648 0.49034 0.49478 0.49781 0.50634 0.50791 0.51061 0.51810 0.51873 0.52443 0.53079 0.53713 0.53942 0.54650 0.54769 0.55112 0.55362 0.55553 0.55673 0.56393 0.56505 0.56809 0.57172 0.57867 0.58108 0.58200 0.58623 0.59006 0.59310 0.59650 0.59683 0.60421 0.60578 0.61088 0.61300 0.61733 0.61804 0.62338 0.62895 0.63297 0.64145 0.64326 0.64457 0.65088 0.65824 0.65916 0.66232 0.66814 0.67088 0.67658 0.67752 0.68470 0.68763 0.69063 0.69234 0.69572 0.70117 0.70257 0.70859 0.71625 0.72120 0.72559 0.73540 0.73862 0.74041 0.74509 0.74980 0.75846 0.76091 0.77062 0.77511 0.77911 0.78274 0.79242 0.79473 0.79766 0.80023 0.80942 0.81355 0.82033 0.82774 0.83729 0.83979 0.84471 0.85115 0.86444 0.86792 0.87207 0.87689 0.88447 0.88869 0.89885 0.90500 0.90726 0.91198 0.92152 0.92705 0.93100 0.93498 0.94038 0.94419 0.94877 0.96011 0.96781 0.97539 0.97844 0.98768 0.99604 0.99632 1.00725 1.00890 1.01125 1.01754 1.03090 1.03460 1.03633 1.04673 1.05239 1.05594 1.06316 1.07124 1.07507 1.08015 1.08599 1.09087 1.09493 1.10011 1.10175 1.10420 1.11322 1.11966 1.12521 1.12886 1.13094 1.13253 1.14151 1.14428 1.14917 1.14970 1.15271 1.16084 1.16590 1.16821 1.17542 1.17805 1.17818 1.18509 1.19829 1.20080 1.20622 1.20958 1.21602 1.21993 1.22064 1.22409 1.23275 1.23370 1.23924 1.24273 1.24658 1.25378 1.26065 1.26193 1.26409 1.27285 1.27346 1.27817 1.28413 1.28792 1.29199 1.29686 1.30765 1.31080 1.31909 1.32214 1.32698 1.32967 1.33222 1.33864 1.34407 1.34855 1.35779 1.36202 1.36827 1.37087 1.37687 1.38711 1.39502 1.40073 1.40268 1.40809 1.41143 1.42036 1.42492 1.42637 1.43068 1.43534 1.44319 1.44717 1.44892 1.46114 1.46597 1.47234 1.47261 1.48227 1.48784 1.49504 1.49858 1.50242 1.52045 1.52455 1.52566 1.53324 1.53880 1.54391 1.54708 1.54948 1.55590 1.56799 1.57259 1.57810 1.58798 1.59147 1.59887 1.61042 1.62431 1.63075 1.63445 1.63965 1.64413 1.64936 1.65705 1.65885 1.66756 1.67522 1.67978 1.69328 1.69464 1.69765 1.71870 1.72184 1.73515 1.74458 1.74751 1.76527 1.76789 1.76911 1.78261 1.79936 1.80676 1.80807 1.81800 1.82728 1.84172 1.84733 1.85835 1.86977 1.87592 1.88147 1.89717 1.90639 1.91984 1.92338 1.93103 1.93696 1.94876 1.95265 1.96501 1.97684 1.98301 1.99144 1.99852 2.00463 2.01215 2.02309 2.02460 2.03546 2.04634 2.04971 2.06385 2.08209 2.09439 2.09721 2.10235 2.10688 2.11657 2.12610 2.12847 2.14285 2.14703 2.15937 2.16953 2.17608 2.17959 2.18259 2.19152 2.19574 2.20050 2.20634 2.21306 2.23052 2.23202 2.24011 2.25134 2.25708 2.26938 2.27960 2.28781 2.28926 2.29842 2.31325 2.32096 2.33053 2.34511 2.35776 2.37111 2.38110 2.38282 2.40074 2.41189 2.41836 2.42774 2.44407 2.44880 2.45624 2.46475 2.47024 2.48721 2.49452 2.50605 2.51140 2.51840 2.53557 2.54652 2.55562 2.57600 2.58626 2.60194 2.62124 2.63870 2.65233 2.65702 2.67178 2.68364 2.70208 2.73354 2.74094 2.76256 2.77121 2.77963 2.78337 2.79958 2.80062 2.81161 2.81331 2.82384 2.82766 2.83436 2.85240 2.85742 2.86134 2.86289 2.87642 2.87904 2.88899 2.89363 2.90221 2.91179 2.91678 2.92332 2.93388 2.93920 2.95297 2.95427 2.96724 2.97178 2.97604 2.99304 3.00079 3.00714 3.01375 3.01933 3.03143 3.03321 3.05321 3.06102 3.06638 3.07094 3.07732 3.09145 3.09335 3.10439 3.11949 3.12075 3.14160 3.14822 3.15621 3.16153 3.16483 3.17359 3.18064 3.18426 3.18649 3.19885 3.21020 3.21339 3.22653 3.22899 3.24137 3.24777 3.25245 3.25757 3.26870 3.27137 3.28060 3.29305 3.29650 3.30806 3.31179 3.31717 3.33031 3.33912 3.34439 3.35313 3.36367 3.37063 3.37235 3.37852 3.38578 3.39146 3.40171 3.41669 3.41993 3.42678 3.43284 3.44011 3.44639 3.45922 3.47938 3.48465 3.49713 3.50642 3.51025 3.52111 3.52621 3.54681 3.55890 3.56767 3.58354 3.58720 3.60652 3.61094 3.62438 3.62957 3.63326 3.64875 3.65343 3.66683 3.66891 3.68807 3.69872 3.71261 3.72479 3.72946 3.74453 3.75209 3.76189 3.77164 3.77351 3.78815 3.80880 3.81791 3.82728 3.83206 3.84300 3.85282 3.87060 3.87689 3.87924 3.89012 3.90144 3.90596 3.92476 3.94637 3.95443 3.96052 3.98164 3.98220 3.99696 4.00015 4.02516 4.03135 4.05098 4.05747 4.08073 4.08532 4.09810 4.11905 4.13252 4.14152 4.15629 4.17313 4.17788 4.20106 4.21957 4.22340 4.24367 4.24763 4.25245 4.26063 4.27435 4.28641 4.29056 4.29251 4.30835 4.31789 4.32781 4.34024 4.34315 4.35603 4.35943 4.36937 4.37728 4.38217 4.39291 4.40102 4.41446 4.41948 4.42756 4.44351 4.45108 4.45809 4.46937 4.47408 4.47878 4.48568 4.50483 4.51331 4.51734 4.53107 4.54217 4.55428 4.55481 4.56608 4.58123 4.58703 4.60865 4.61248 4.63719 4.64510 4.65875 4.66986 4.67209 4.69204 4.70636 4.72409 4.73606 4.74174 4.76788 4.77145 4.79349 4.80657 4.80881 4.83430 4.84331 4.85844 4.86488 4.88631 4.89196 4.91436 4.96133 4.97637 4.98422 5.02658 5.03651 5.04762 5.06781 5.09459 5.10450 5.13305 5.14456 5.16082 5.18374 5.19928 5.23316 5.25580 5.25783 5.26717 5.27011 5.29525 5.31540 5.34364 5.38974 5.40165 5.42034 5.45328 5.46722 5.48973 5.49562 5.49647 5.55017 5.56663 5.58821 5.59086 5.61776 5.68759 5.73189 5.77605 5.80468 5.81482 5.82474 5.83299 5.84533 5.85164 5.86359 5.90473 5.91863 5.92851 5.95521 5.98541 6.00408 6.04226 6.08991 6.13042 6.20330 6.29531 6.45226 6.52180 6.53143 6.61433 6.67918 7.08626 7.10513 7.13026 7.13546 7.16738 7.17264 7.18772 7.22336 7.23214 7.24515 7.24751 7.25839 7.26232 7.27632 7.28330 7.29691 7.31376 7.33562 7.34190 7.34687 7.35686 7.36775 7.38355 7.40857 7.41277 7.42166 7.43589 7.45705 7.48157 7.49424 7.53121 7.54578 7.56954 7.58650 7.60450 7.61088 7.63364 7.65087 7.67804 7.71538 7.72888 7.77729 7.79603 7.83250 7.83463 7.85169 7.86495 7.89600 7.90158 7.92293 7.93321 7.94866 7.97452 7.99787 8.01179 8.02404 8.04199 8.05698 8.08605 8.14576 8.17886 8.21975 8.25071 8.28708 8.30158 8.35374 8.39296 8.40374 8.42655 8.50582 8.63757 8.67101 8.71733 8.77470 8.90066 9.33394 10.01932 10.12135 10.16176 10.33904 10.46726 10.47825 10.51871 10.59024 10.62292 10.73615 10.74482 10.94736 10.98742 11.18058 11.22659 11.47829 12.27338 14.46283 14.52651 14.55128 14.87609 15.11928 24.00151 24.31768 24.40524 24.42618 24.44682 24.48341 24.53182 24.89872 24.96261 24.99600 25.10089 25.31920 25.38738 25.73140 25.78441 26.02805 26.36099 27.03795 27.25770 28.09480 28.50470 36.11160 36.21976 36.29982 50.25851 216.02682 216.15549 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 Cl Cl O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.823757 -0.320693 -0.757518 0.151022 -0.711073 -0.792552 -0.551810 0.808589 -0.393746 -0.315354 -0.503277 0.177296 -0.432387 0.900901 0.541543 1.023403 -0.321179 0.548974 -0.957660 -0.861535 1.189454 0.165633 0.184946 0.153428 0.153099 0.163713 0.152605 0.162325 0.178843 0.158556 0.159396 0.191050 0.296151 0.274353 0.168455 0.241179 0.168514 0.171766 0.257344 1.00000 -9.5686 10.3650 -3.0261 14.4274 -112.5564 -83.8169 -133.1714 -11.6441 -3.5533 -8.0894 -2.7082 26.0313 -23.3232 -11.6441 -3.5533 -8.0894 -152.0961 169.5213 -14.8705 -46.4060 14.5896 26.4472 -13.9263 29.8083 -42.7265 5.6604 -7291.6966 -1287.4919 -1062.5483 114.3950 -91.7186 -210.9870 -141.9956 -47.7541 -59.1290 -1440.8766 -1367.3531 -410.5231 17.9536 -39.7633 9.0079 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON34 APULGAR 2024-11-01T00:00:00.000 0 Single Point diniconazole_Z CONF12 octanol 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1742.5248823 RMSD=7.040e-09 Dipole=-3.8943153,4.119376,0.2900199 Quadrupole=-1.9283447,18.8269626,-16.8986179,-7.858224,-5.9880678,6.1861943 PG=C01 [X(C15H18Cl2N3O1)] 0 1.2337263344 0.8578203975 2.1674004234 0 5.3987808244 -0.3257167523 -1.05452349 0 -2.785901004 -1.8634511124 1.5499280045 0 -1.2075341853 1.0837747078 0.1614625363 0 -0.4630561583 1.5018642864 -0.9131667737 0 -1.1981246056 3.2142989022 0.2460324905 0 -3.727352747 -0.9380798334 -0.5636879967 0 -2.8550790401 -0.7058710007 0.7198445088 0 -3.7979343306 0.3577464356 -1.3905018995 0 -5.1521411887 -1.3040455638 -0.1054286124 0 -3.1543788551 -2.0730285048 -1.4235576543 0 -1.4184291635 -0.3136370686 0.425905766 0 -0.4040860964 -1.1777046649 0.3553800871 0 1.0198156285 -0.9254374707 0.0703714535 0 -1.6489459577 2.1209063376 0.8629384661 0 1.8429222164 -0.035519114 0.7732416688 0 1.6161079096 -1.6625043571 -0.9651565728 0 -0.4719285942 2.8017396263 -0.8374194247 0 3.1809044662 0.1565535709 0.4418989594 0 2.9445769687 -1.4875130677 -1.3255315301 0 3.7114775754 -0.567704285 -0.6174565964 0 -3.3292580161 0.1097552908 1.2822977147 0 -2.8386562229 0.6064580893 -1.8494794042 0 -4.5203552036 0.234433996 -2.2018544153 0 -4.1248486858 1.2081040702 -0.782562251 0 -5.8109657866 -1.3869800738 -0.9739670689 0 -5.5673139716 -0.5389162309 0.5590214178 0 -5.1877593287 -2.2684453899 0.4112979488 0 -2.1662080288 -1.8212784358 -1.8168084714 0 -3.8144245324 -2.2585589977 -2.275754363 0 -3.071262901 -3.0022074344 -0.8543543475 0 -0.6759171549 -2.2203750552 0.476485365 0 -3.6839806815 -2.1387459537 1.7690595184 0 -2.2420811083 2.0861210232 1.7612436034 0 1.0094893298 -2.3773742962 -1.5093147127 0 0.0136004676 3.4715970554 -1.5281547093 0 3.7935054668 0.8467861603 1.0061839756 0 3.3751272677 -2.0572959036 -2.1386349488 0 -1.3672695518 4.1724003865 0.5396217622